Dataset Viewer
compound_name
stringclasses 615
values | SMILES_ORIGINAL
stringclasses 666
values | permeability
float64 -7.76
-3.51
| SMILES
stringclasses 666
values | IMAGE
imagewidth (px) 300
300
| SELFIES
stringclasses 666
values | InChIKey
stringclasses 660
values | IUPAC
stringclasses 591
values | template_original
stringclasses 16
values | template
stringlengths 61
582
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|---|---|---|---|---|---|---|---|---|---|
(2E,4Z,8Z)-N-isobutyldodeca-2,4,10-triene-8 -ynamide | C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C | -3.86 | C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C | [C][/C][=C][\C][#C][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | NFFPFDVUIWBNTI-JTERUZMQSA-N | (2E,4Z,10Z)-N-(2-methylpropyl)dodeca-2,4,10-trien-8-ynamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C has a Caco-2 cell permeability of -3.860 cm/s. |
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danazol | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | -4.84 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C] | POZRVZJJTULAOH-LHZXLZLDSA-N | (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C has a Caco-2 cell effective permeability of -4.840 cm/s. |
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DMXAA-G | Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C | -6.52 | Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C | [C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O][=C][Ring2][Ring1][=Branch1][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C] | CUPVOBUYMCVRQB-OTMMJNLWSA-N | (3S,4R,5S)-6-[2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoyloxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylicacid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C has a Caco-2 permeability of -6.520 cm/s. |
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d-praeruptorin | C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C | -4.58 | C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Branch1][S][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][O][=Ring1][#Branch1][O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | XGPBRZDOJDLKOT-HWCZVSPCSA-N | [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C has a Caco-2 permeability of -4.580 cm/s. |
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EF5154 | O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -6.12 | O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | MUAXNFFODHNENM-UHFFFAOYSA-N | 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 has a Caco-2 permeability of -6.120 cm/s. |
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EF5170 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -5.79 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | [C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | NIXGKDQXMJLYFH-UHFFFAOYSA-N | butyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 has a Caco-2 cell permeability of -5.790 cm/s. |
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EF5232 | CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -5.29 | CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | [C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | LVIPLRKIGYYFAG-UHFFFAOYSA-N | hexan-2-yl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 has a Caco-2 cell permeability of -5.290 cm/s. |
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EF5242 | CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -4.74 | CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | [C][C][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | ACJBRZKYXITTMB-UHFFFAOYSA-N | octan-2-yl2-[4-[2-(2-oxidanylidene-4-piperidin-4-yl-piperazin-1-yl)ethanoyl]phenoxy]ethanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 has a Caco-2 permeability of -4.740 cm/s. |
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EF5248 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1 | -4.35 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1 | [C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][P] | WDBCEYYTJOQRBO-UHFFFAOYSA-N | (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[2-[4-(2-butoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1 has a Caco-2 cell effective permeability of -4.350 cm/s. |
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EF5249 | Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | -4.31 | Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | [C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=C][N][C][C][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | MXJHGXPSOANNHV-UHFFFAOYSA-N | (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[2-[4-(2-cyclohexyloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 has a Caco-2 cell effective permeability of -4.310 cm/s. |
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EF5251 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 | -4.28 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][#C] | KINPENXAWFUZGG-UHFFFAOYSA-N | 1-acetyloxyethyl 4-[4-[2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 has a Caco-2 permeability of -4.280 cm/s. |
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EF5261 | O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 | -4.4 | O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 | [O][=C][Branch2][=Branch1][Ring2][C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][/C][=C][/O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O][=O][C][=C][Ring2][Ring2][Branch1][O][C][C][C][C][C][C][Ring1][=Branch1] | KWYCLOMFPIDHGU-KPGMTVGESA-N | [(2E)-2-(3-oxidanylidene-2-benzofuran-1-ylidene)ethyl]4-[4-[2-[4-(2-cyclohexyloxy-2-oxidanylidene-ethoxy)phenyl]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 has a Caco-2 cell permeability of -4.400 cm/s. |
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EF5264 | CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 | -4.51 | CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=C][N][C][C][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | YYNWLYZFGOUQPX-UHFFFAOYSA-N | 1-acetyloxyethyl 4-[4-[2-[4-[2-(oxan-4-yloxy)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 has a Caco-2 cell permeability of -4.510 cm/s. |
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EF5265 | CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 | -4.15 | CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 | [C][C][O][C][C][Branch1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][#C] | ATIFZTBSURLIHE-UHFFFAOYSA-N | 1-acetyloxyethyl 4-[4-[2-[4-[2-(1,3-diethoxypropan-2-yloxy)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 has a Caco-2 cell effective permeability of -4.150 cm/s. |
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EF5278 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1 | -4 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O][=O][C][=C][Ring2][Ring2][Branch1] | WCKSGVAWXVEKPX-UHFFFAOYSA-N | [1-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-propyl]4-[4-[2-[4-(2-ethoxy-2-oxidanylidene-ethoxy)phenyl]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1 has a Caco-2 permeability of -4.000 cm/s. |
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EF5283 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 | -4.14 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring2][C] | XOGSDKHTZKZBGV-UHFFFAOYSA-N | 1-(2,2-dimethylpropanoyloxy)ethyl 4-[4-[2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 has a Caco-2 cell effective permeability of -4.140 cm/s. |
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eriodictyol | O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 | -5.28 | O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 | [O][=C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2] | SBHXYTNGIZCORC-ZDUSSCGKSA-N | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 has a Caco-2 permeability of -5.280 cm/s. |
|
erythromycin | CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O | -5.78 | CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O | [C][C][C@@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@][Ring2][Ring2][#C][Branch1][C][C][O] | ULGZDMOVFRHVEP-ZSZSPEJWSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O has a Caco-2 cell permeability of -5.780 cm/s. |
|
famotidine | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | -6.07 | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | [N][C][Branch1][C][N][=N][C][=N][C][Branch2][Ring1][C][C][S][C][C][C][Branch1][C][N][=N][S][Branch1][C][N][=Branch1][C][=O][=O][=C][S][Ring1][S] | XUFQPHANEAPEMJ-UHFFFAOYSA-N | 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 has a Caco-2 cell effective permeability of -6.070 cm/s. |
|
fluparoxan | Fc1cccc2c1O[C@H]1CNC[C@@H]1O2 | -4.1 | Fc1cccc2c1O[C@H]1CNC[C@@H]1O2 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][N][C][C@@H1][Ring1][Branch1][O][Ring1][=Branch2] | XSOUHEXVEOQRKJ-IUCAKERBSA-N | (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES Fc1cccc2c1O[C@H]1CNC[C@@H]1O2 has a Caco-2 cell permeability of -4.100 cm/s. |
|
glycerol | OCC(O)CO | -4.83 | OCC(O)CO | [O][C][C][Branch1][C][O][C][O] | PEDCQBHIVMGVHV-UHFFFAOYSA-N | propane-1,2,3-triol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of OCC(O)CO has a Caco-2 cell effective permeability of -4.830 cm/s. |
|
hesperetin | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | -4.74 | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O] | AIONOLUJZLIMTK-AWEZNQCLSA-N | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O has a Caco-2 cell effective permeability of -4.740 cm/s. |
|
hexapeptide 01 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][=N][=O] | LTAZKNOADREQEG-LIBFEPKXSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 cell effective permeability of -5.820 cm/s. |
|
hexapeptide 05 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][=N][=O] | LTAZKNOADREQEG-PQWUQFFPSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O has a Caco-2 cell effective permeability of -5.820 cm/s. |
|
hexapeptide 06 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Ring2][Ring1][=N][=O] | LTAZKNOADREQEG-ZEPSMKPISA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O has a Caco-2 permeability of -5.820 cm/s. |
|
hexapeptide 08 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][=C][=O] | IHEDUOBWVMZMIY-BSCCGWMCSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 permeability of -5.820 cm/s. |
|
aceclofenac | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -4.41 | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | [O][=C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | MNIPYSSQXLZQLJ-UHFFFAOYSA-N | 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl has a Caco-2 permeability of -4.410 cm/s. |
|
hexapeptide 12 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][=C][=O] | CTISVMJPRGODBN-GLBINXAQSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O has a Caco-2 permeability of -5.820 cm/s. |
|
hexapeptide 13 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][=C][=O] | IHEDUOBWVMZMIY-FDFVQJQPSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O has a Caco-2 cell effective permeability of -5.820 cm/s. |
|
hexapeptide 14 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O | -5.82 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring2][Ring1][=C][=O] | SNVRKSKXPFQTHC-TVQXOTEMSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O has a Caco-2 cell effective permeability of -5.820 cm/s. |
|
hexapeptide 20 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][=C][=O] | IHEDUOBWVMZMIY-OKDXSUHISA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 permeability of -5.820 cm/s. |
|
hexapeptide 22 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][#C][=O] | PYTDAFBUDVIYCF-TVDPOAAXSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 cell effective permeability of -5.820 cm/s. |
|
hexapeptide 23 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][#C][=O] | RREGOGPXWYPMMW-VRPMWHRCSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 permeability of -5.820 cm/s. |
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hexapeptide 25 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Ring2][Ring1][#C][=O] | PYTDAFBUDVIYCF-PMKSJIGOSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O has a Caco-2 cell effective permeability of -5.820 cm/s. |
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hexapeptide 26 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.3 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][#C][=O] | SPEYSJJMFSNYOG-ZLCQRPCESA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 cell effective permeability of -5.300 cm/s. |
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hexapeptide 28 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][#C][=O] | RREGOGPXWYPMMW-ZYIYBEKCSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 cell permeability of -5.000 cm/s. |
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hexapeptide 29 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.82 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Ring2][Ring1][#C][=O] | SPEYSJJMFSNYOG-PMKSJIGOSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O has a Caco-2 permeability of -5.820 cm/s. |
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hexapeptide 34 | C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -5.82 | C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | [C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][#C][C] | SPEYSJJMFSNYOG-JNWWKETESA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C has a Caco-2 permeability of -5.820 cm/s. |
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hexapeptide 38 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O | -5.82 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][Ring2][Ring1][#C][=O] | RREGOGPXWYPMMW-ULXLPNHUSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O has a Caco-2 permeability of -5.820 cm/s. |
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hexapeptide 48 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | -5.3 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][Ring2][Ring1][S][=O] | KJGGSSBEONYYML-YZXKGSGOSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O has a Caco-2 permeability of -5.300 cm/s. |
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hexapeptide 52 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -4.7 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | [C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][S][C] | BHGWZEKCSDBZQK-RDGWLKQMSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C has a Caco-2 cell effective permeability of -4.700 cm/s. |
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hexapeptide 54 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | -5 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring2][Ring1][S][=O] | KJGGSSBEONYYML-UKRFAEJPSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O has a Caco-2 cell permeability of -5.000 cm/s. |
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hexapeptide 58 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -5.3 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | [C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][P][C] | QTYXFMVRJDJMFI-DYSFYUKASA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C has a Caco-2 cell effective permeability of -5.300 cm/s. |
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isoquercitrin | O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -6.17 | O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | [O][=C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring1][Branch2] | OFVMWMCWOZJOOS-UHFFFAOYSA-N | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 has a Caco-2 cell permeability of -6.170 cm/s. |
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ketoconazole | CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | -4.93 | CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | XMAYWYJOQHXEEK-OZXSUGGESA-N | 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 has a Caco-2 permeability of -4.930 cm/s. |
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Liquiritin apioside | O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 | -7.12 | O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 | [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][N] | NTDLXWMIWOECHG-YRCFQSNFSA-N | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 has a Caco-2 cell effective permeability of -7.120 cm/s. |
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loracarbef | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O | -7.34 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O | [N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1].[O] | GPYKKBAAPVOCIW-HSASPSRMSA-N | (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O has a Caco-2 cell permeability of -7.340 cm/s. |
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LY366659 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21 | -4.2 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][N][=N][C][=C][C][=C][Branch2][Ring1][N][/C][=Branch1][#Branch1][=C][/C][Branch1][C][N][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2] | VIAPECRIYYWOKB-POHAHGRESA-N | (Z)-3-(2-azanyl-3-propan-2-ylsulfonyl-benzimidazol-5-yl)-3-[2,3,5,6-tetrakis(fluoranyl)phenyl]prop-2-enamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21 has a Caco-2 permeability of -4.200 cm/s. |
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LY366799 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 | -4.54 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][N][=N][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=Branch1][#Branch1][=C][/C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | DLVNFAZGJVFTFA-UVTDQMKNSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 has a Caco-2 cell effective permeability of -4.540 cm/s. |
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LY366853 | C.CC(C)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cccc(F)c3F)cc21 | -5.3 | C.CC(C)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cccc(F)c3F)cc21 | [C].[C][C][Branch1][C][C][N][C][Branch1][C][N][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=Branch1][#Branch1][=C][/C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | ZAVGAKUJCGZDGA-CHHCPSLASA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C.CC(C)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cccc(F)c3F)cc21 has a Caco-2 cell permeability of -5.300 cm/s. |
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LY366856 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21 | -4.33 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][N][=N][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=Branch1][#Branch1][=C][/C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2] | PEYZFNAIRLPAIU-WQLSENKSSA-N | None | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21 has a Caco-2 cell permeability of -4.330 cm/s. |
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amoxicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | -6.1525 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O] | LSQZJLSUYDQPKJ-NJBDSQKTSA-N | (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O has a Caco-2 permeability of -6.152 cm/s. |
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naringenin | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | -4.655 | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | [O][=C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1] | FTVWIRXFELQLPI-ZDUSSCGKSA-N | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 has a Caco-2 cell permeability of -4.655 cm/s. |
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neolignan smi02 | C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2 | -5.34 | C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2 | [C][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][Ring2][Ring1][C] | LYZVPGMCGPXCQO-VOTSOKGWSA-N | 2,6-dimethoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2 has a Caco-2 cell effective permeability of -5.340 cm/s. |
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neolignan smi05 | C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1 | -4.73 | C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1 | [C][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][O][O][C][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | ZOPUPXKPXCSWAE-UHFFFAOYSA-N | 1,3-dimethoxy-5-prop-2-enyl-2-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzene | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1 has a Caco-2 cell effective permeability of -4.730 cm/s. |
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ampicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | -5.7 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O] | AVKUERGKIZMTKX-NJBDSQKTSA-N | (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O has a Caco-2 cell permeability of -5.700 cm/s. |
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oxprenolol ester | C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1 | -4.545 | C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1 | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][Branch2][C][N][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | FNEOWXWRFNXODX-MRXNPFEDSA-N | [(2R)-1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl]cyclopropanecarboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1 has a Caco-2 cell effective permeability of -4.545 cm/s. |
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PNU200001 | N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | -6.7 | N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | [N][=C][Branch1][C][N][C][=C][C][=C][NH1][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | KKJYVDXDZURHMA-UHFFFAOYSA-N | 2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-5-carboximidamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 has a Caco-2 cell permeability of -6.700 cm/s. |
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PNU200647 | N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 | -4.65 | N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 | [N][/C][=Branch1][Ring1][=N][/O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C] | ICCRGRDSPDAOCW-UHFFFAOYSA-N | N'-hydroxy-2-pyridin-2-yl-3H-benzimidazole-5-carboximidamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 has a Caco-2 cell permeability of -4.650 cm/s. |
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PNU200969 | CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | -6.15 | CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=N][C][=C][C][=C][NH1][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | WHZCMWYKKUJGHF-UHFFFAOYSA-N | ethylN-[C-[2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazol-5-yl]carbonimidoyl]carbamate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 has a Caco-2 cell permeability of -6.150 cm/s. |
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pravastatin | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | -5.84 | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | TUZYXOIXSAXUGO-PZAWKZKUSA-N | (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 has a Caco-2 permeability of -5.840 cm/s. |
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prazosin | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | -4.987 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] | IENZQIKPVFGBNW-UHFFFAOYSA-N | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC has a Caco-2 permeability of -4.987 cm/s. |
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prednisolone | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -4.72 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | [C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O] | OIGNJSKKLXVSLS-VWUMJDOOSA-N | (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a Caco-2 permeability of -4.720 cm/s. |
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propranolol ester | CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 | -4.51 | CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 | [C][C][Branch1][C][C][N][C][C@H1][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | SKYOEGHLZQTHSF-QGZVFWFLSA-N | [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] cyclopropanecarboxylate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 has a Caco-2 cell permeability of -4.510 cm/s. |
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puerarin | O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 | -6.4 | O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 | [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][C] | HKEAFJYKMMKDOR-VPRICQMDSA-N | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 has a Caco-2 cell effective permeability of -6.400 cm/s. |
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quinidine | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | -4.69 | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | LOUPRKONTZGTKE-LHHVKLHASA-N | (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 has a Caco-2 cell effective permeability of -4.690 cm/s. |
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raffinose | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | -7.62 | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | [O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O] | MUPFEKGTMRGPLJ-ZQSKZDJDSA-N | (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O has a Caco-2 permeability of -7.620 cm/s. |
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SACV | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO | -5.33 | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO | [C][=C][N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][O] | MBSNXJZOOKHBRB-MRVPVSSYSA-N | 2-[(2-azanyl-6-methylidene-1H-purin-9-yl)methoxy]ethyl(2R)-2-azanyl-3-oxidanyl-propanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO has a Caco-2 cell permeability of -5.330 cm/s. |
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serotonin | NCCc1c[nH]c2ccc(O)cc12 | -4.86 | NCCc1c[nH]c2ccc(O)cc12 | [N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1] | QZAYGJVTTNCVMB-UHFFFAOYSA-N | 3-(2-aminoethyl)-1H-indol-5-ol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES NCCc1c[nH]c2ccc(O)cc12 has a Caco-2 permeability of -4.860 cm/s. |
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sildenafil | CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12 | -4.51 | CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12 | [C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][N][=C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][NH1][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2] | BNRNXUUZRGQAQC-UHFFFAOYSA-N | 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12 has a Caco-2 cell permeability of -4.510 cm/s. |
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sulfadiazine | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | -4.75 | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | SEEPANYCNGTZFQ-UHFFFAOYSA-N | 4-amino-N-pyrimidin-2-ylbenzenesulfonamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 has a Caco-2 permeability of -4.750 cm/s. |
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tenidap | NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 | -4.57 | NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 | [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | IGPDWKCUDHIIRL-UHFFFAOYSA-N | 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 has a Caco-2 permeability of -4.570 cm/s. |
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tryptophan | NC(Cc1c[nH]c2ccccc12)C(=O)O | -5.39 | NC(Cc1c[nH]c2ccccc12)C(=O)O | [N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O] | QIVBCDIJIAJPQS-UHFFFAOYSA-N | 2-amino-3-(1H-indol-3-yl)propanoic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of NC(Cc1c[nH]c2ccccc12)C(=O)O has a Caco-2 cell effective permeability of -5.390 cm/s. |
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VLA-4 antagonist 2 | CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | -5.37 | CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | [C][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][C][Ring1][=C][Branch1][C][C][C] | CPXNEHUSCVBOHI-VQTJNVASSA-N | ethyl(2S)-2-[[(4R)-5,5-dimethyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidin-4-yl]carbonylamino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C has a Caco-2 cell effective permeability of -5.370 cm/s. |
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VLA-4 antagonist 3 | CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | -5.17 | CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][C][Ring1][=C][Branch1][C][C][C] | AMVHTJMQSYKUOK-LEWJYISDSA-N | propan-2-yl(2S)-2-[[(4R)-5,5-dimethyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidin-4-yl]carbonylamino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C has a Caco-2 cell permeability of -5.170 cm/s. |
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VLA-4 antagonist 4 | CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1 | -5.34 | CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][C][Ring1][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring1] | APFDSZVIAHUENG-FCHUYYIVSA-N | 2,2-dimethylpropyl(2S)-2-[[(4R)-5,5-dimethyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidin-4-yl]carbonylamino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1 has a Caco-2 cell permeability of -5.340 cm/s. |
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VLA-4 antagonist 5 | CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1 | -5.6 | CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][=N][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][C][Ring1][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][=Branch1] | JFBUGONLIWNRBR-FCHUYYIVSA-N | [(2S)-2-[[(4R)-5,5-dimethyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidin-4-yl]carbonylamino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoyl]oxymethyl2,2-dimethylpropanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1 has a Caco-2 cell permeability of -5.600 cm/s. |
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VLA-4 antagonist 6 | COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | -5.69 | COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | [C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][C][Ring1][=C][Branch1][C][C][C] | RHPHZXBGPGTYGA-XZOQPEGZSA-N | 2-(2-methoxyethoxy)ethyl(2S)-2-[[(4R)-5,5-dimethyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidin-4-yl]carbonylamino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C has a Caco-2 cell effective permeability of -5.690 cm/s. |
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benzylpenicillin | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | -6.025 | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] | JGSARLDLIJGVTE-MBNYWOFBSA-N | (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O has a Caco-2 cell effective permeability of -6.025 cm/s. |
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CA-DADLE | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | -5.88 | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | [C][C][Branch1][C][C][C][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring2][=C][=O] | HJALKLREJASMDH-GFTSXTHBSA-N | (4R,7R,13R,16S,19Z)-16-[(4-hydroxyphenyl)methyl]-13-methyl-4-(2-methylpropyl)-7-(phenylmethyl)-2-oxa-5,8,11,14,17-pentazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-3,6,9,12,15,18-hexone | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O has a Caco-2 cell permeability of -5.880 cm/s. |
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CA-Leu-Enk | CC(C)C[C@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | -6.47 | CC(C)C[C@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | [C][C][Branch1][C][C][C][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring2][=C][=O] | BNNOIYGLDVACPL-GFTSXTHBSA-N | (4R,7R,13R,16S,19Z)-7-(cyclohexylmethyl)-16-[(4-hydroxyphenyl)methyl]-13-methyl-4-(2-methylpropyl)-2-oxa-5,8,11,14,17-pentazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-3,6,9,12,15,18-hexone | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(C)C[C@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O has a Caco-2 cell permeability of -6.470 cm/s. |
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camptothecin | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | -4.11 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | [C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][#C] | VSJKWCGYPAHWDS-FQEVSTJZSA-N | (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 has a Caco-2 cell permeability of -4.110 cm/s. |
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carboxamido 28 | CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F | -4.06 | CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][F] | KEUJAGGJGBWRFC-UHFFFAOYSA-N | 4-(3,3-dimethylbutanoylamino)-3,5-difluoro-N-(1,3-thiazol-2-yl)benzamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F has a Caco-2 cell effective permeability of -4.060 cm/s. |
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CFPN-PI | CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl.O | -5.11 | CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl.O | [C][C][/C][=C][Branch2][Branch1][=Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1].[Cl].[O] | LUXIJPQYUCFVAL-XRLCNELCSA-N | 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl.O has a Caco-2 cell effective permeability of -5.110 cm/s. |
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cimetidine | C/N=C(\NC#N)NCCSCc1[nH]cnc1C | -5.9 | C/N=C(\NC#N)NCCSCc1[nH]cnc1C | [C][/N][=C][Branch1][Ring2][\N][C][#N][N][C][C][S][C][C][NH1][C][=N][C][=Ring1][Branch1][C] | AQIXAKUUQRKLND-UHFFFAOYSA-N | 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C/N=C(\NC#N)NCCSCc1[nH]cnc1C has a Caco-2 cell effective permeability of -5.900 cm/s. |
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clozapine | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | -4.51 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | QZUDBNBUXVUHMW-UHFFFAOYSA-N | 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 has a Caco-2 cell permeability of -4.510 cm/s. |
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2 | CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 | -6.69897 | CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 | [C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] | TVTAJKGLDXBFHL-DEOSSOPVSA-N | (2S)-3-(4-carbamimidoylphenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 has a Caco-2 cell permeability of -6.699 cm/s. |
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34 | NCc1cccc(Cc2ncccn2)c1 | -4.59688 | NCc1cccc(Cc2ncccn2)c1 | [N][C][C][=C][C][=C][C][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | YLFFHNIXEICBHR-UHFFFAOYSA-N | [3-(pyrimidin-2-ylmethyl)phenyl]methanamine | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES NCc1cccc(Cc2ncccn2)c1 has a Caco-2 cell effective permeability of -4.597 cm/s. |
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Cimetidine | CN/C(=N\CCSCc1nc[nH]c1C)NC#N | -6.04201 | CN/C(=N\CCSCc1nc[nH]c1C)NC#N | [C][N][/C][=Branch1][=C][=N][\C][C][S][C][C][N][=C][NH1][C][=Ring1][Branch1][C][N][C][#N] | AQIXAKUUQRKLND-UHFFFAOYSA-N | 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CN/C(=N\CCSCc1nc[nH]c1C)NC#N has a Caco-2 cell effective permeability of -6.042 cm/s. |
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Lef53 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | -7.431799 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | [N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | PXFSARXQQATMSX-LJWNLINESA-N | (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 has a Caco-2 cell effective permeability of -7.432 cm/s. |
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15j | COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F | -4.856985 | COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F | [C][O][C][=C][C][=C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O][=C][Ring2][Ring1][P][F] | JPJCBKFCBLFFDG-IBGZPJMESA-N | 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F has a Caco-2 permeability of -4.857 cm/s. |
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15f | COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F | -4.59176 | COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F | [C][O][C][=C][C][=C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O][=C][Ring2][Ring1][P][F] | BZOJHIQSCLXVAL-FQEVSTJZSA-N | 2-[[3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]benzonitrile | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F has a Caco-2 cell effective permeability of -4.592 cm/s. |
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32 | CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 | -4.958607 | CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][#C] | ASRDPULQBHFPGU-WFIHMLKPSA-N | 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 has a Caco-2 permeability of -4.959 cm/s. |
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Lobucavir | Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1 | -6.055517 | Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1 | [N][C][=N][C][Branch1][C][O][=C][N][=C][N][Branch1][=N][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=Branch1][C][O][C][Ring1][=N][=N][Ring2][Ring1][C] | GWFOVSGRNGAGDL-FSDSQADBSA-N | 2-azanyl-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]purin-6-ol | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1 has a Caco-2 cell permeability of -6.056 cm/s. |
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9 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 | -4.619789 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][Ring1][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C] | BWAPWBLINFCSAX-ZZHXQKOKSA-N | 3-[2-[(2S)-2-methylcyclopropyl]ethyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 has a Caco-2 cell permeability of -4.620 cm/s. |
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4b | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | -5 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2] | FZTXBRKPIRTQCY-QEGDFHJFSA-N | 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES representation of CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 has a Caco-2 cell effective permeability of -5.000 cm/s. |
|
2k | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | -4.638272 | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | KMHUQARATPHJCL-SNVBAGLBSA-N | N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F has a Caco-2 permeability of -4.638 cm/s. |
|
2i | Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 | -4.638272 | Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 | [C][C][=N][C][Branch2][Branch1][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring2][Ring1] | JBTKHVZFFYJONU-SNVBAGLBSA-N | N-[(1R)-1-[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 has a Caco-2 permeability of -4.638 cm/s. |
|
2e | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F | -4.552842 | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F | [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F] | WSAPABRQSFXKRZ-LLVKDONJSA-N | N-[(1R)-1-[4-[5-chloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F has a Caco-2 cell effective permeability of -4.553 cm/s. |
|
2d | Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 | -4.508638 | Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 | [C][C][=N][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring2][C] | POJZISRDDSYGLT-LLVKDONJSA-N | N-[(1R)-1-[4-[5-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide | The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}. | The molecule with the SMILES Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 has a Caco-2 cell permeability of -4.509 cm/s. |
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