product_smiles
stringlengths 24
97
| product_name
stringlengths 41
41
| heavy_atoms
int64 20
30
| score
float64 -0.31
9.29
|
---|---|---|---|
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C(OC)=O)S3)(=O)=O | EB7E5E2F69C5C959_B8F02F2445CC23B3_6028_UN | 25 | 4.474454 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C=C3)Br)Cl)(=O)=O | 62309DCBCB0F7ABA_60CB3FA7CF8D59B8_6028_UN | 24 | 5.618699 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=NC=N3)C)(=O)=O | 1CF8B7B83B6825A0_E75028E703C2612F_6028_UN | 23 | 4.282097 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CS3)C(OC)=O)(=O)=O | 1BAB50A958B5ADCB_1897E64423C0823C_6028_UN | 25 | 4.882721 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=CC=C3)(=O)=O | 0D6851B6EC158DA3_3313B77C771A022A_6028_UN | 24 | 4.776921 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(C)=O)C=CC=C3)(=O)=O | 032612B1ABEB2D2E_D639CAEC1917B909_6028_UN | 25 | 4.624462 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C([N](=O)=O)C=C(C=C3)Br)(=O)=O | 0A5E5C587443DAA0_C5563F749F8813A9_6028_UN | 26 | 5.261595 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(Cl)S3)(=O)=O | 9F8192EC699FF9F9_D4EB7A8F0A3DEC08_6028_UN | 22 | 5.776472 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)C)C)(=O)=O | 623666B86431E4FF_F49BFEFBAA4CBD70_6028_UN | 24 | 4.902422 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3C(C)C)(=O)=O | C591C36140B5F1D5_813432DD88F9F9BD_6028_UN | 24 | 4.992096 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3CC)(=O)=O | C6A06EB4695BF5C1_6CBA34B2E4B3A7DB_6028_UN | 23 | 5.162832 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CC(=C3)C)C)(=O)=O | 38EA7CF384011344_F38ACE1294F5D74C_6028_UN | 24 | 4.916833 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C=C3)OC4CC4)(=O)=O | 8A36355AAEBEB393_063FD27229E0555E_6028_UN | 26 | 5.482715 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(F)(F)F)C=C3)(=O)=O | DE40C9C21B77C09E_C7898063FF6C351D_6028_UN | 26 | 5.372819 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(N=CC=C3)C#N)(=O)=O | 81F00CFC82B51DF2_E7A76AC3118E40DA_6028_UN | 24 | 5.110541 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC4=C(C=C3)C=CC=C4)(=O)=O | C722E70E5212BC41_3C03EB17CCC35426_6028_UN | 26 | 5.583084 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CC=C3)Cl)(=O)=O | 7641931A314F18CF_7D760740B366717C_6028_UN | 23 | 5.338266 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC4=C(C=C3)OCC4)(=O)=O | D2CF99B681CFAD93_DB6F18A273D79EF2_6028_UN | 25 | 5.555621 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC=N3)[NH]4)(=O)=O | 3A68473B5A621D67_6D164B7DB005A5F7_6028_UN | 25 | 4.681252 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(OC)C=C3)Cl)(=O)=O | EEDAF55390D21DB2_69B4455E124D3273_6028_UN | 25 | 5.489654 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(N(C)C)S3)(=O)=O | BB185F3A46DF0D29_6456603030237B2E_6028_UN | 24 | 4.403235 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC4=C(C=C3)[NH]N=C4)(=O)=O | 0BACE793E47E3BD5_AD94D1C0E433A6B6_6028_UN | 25 | 5.083887 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CC(=C3)C#N)(=O)=O | EDCAB86043028F7A_C3A3421F46BDA441_6028_UN | 24 | 5.094499 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(C)(C)C)O3)(=O)=O | 20D48E6DF6EE84AC_50C75DCC86E84112_6028_UN | 25 | 4.740504 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C=C3)C#N)(=O)=O | 5386DAC6C32B4852_1891B47DEB4860D8_6028_UN | 24 | 5.051431 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3CCC)C)(=O)=O | F30EE8484CEBDCD4_1D60A0595F534755_6028_UN | 25 | 4.955875 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(COC)C=C3)(=O)=O | C112488B5D1715EB_83F1ECD6238027A1_6028_UN | 25 | 5.294429 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]3C4CC4)(=O)=O | 225A2A8A6D4E2BC7_462FE3C85DC51FCB_6028_UN | 24 | 4.495795 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CC(=C3)C)(=O)=O | 2021672F4241B625_477B53E9C2502233_6028_UN | 23 | 4.771929 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CC(=N3)C)C)(=O)=O | 2AABD2BAF9B0C13A_31CE0344E994958F_6028_UN | 24 | 4.488088 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C(C)(C)C)C=C3)(=O)=O | 4FE07B0838C76AEA_F483A5B9B146A5C2_6028_UN | 26 | 4.933648 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CN=NS3)(=O)=O | 3F6B9437A1A8A027_D08E7C047D5E3CCB_6028_UN | 21 | 5.052304 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC4=C(C=C3)CCCC4)(=O)=O | 6C5AF870073ACB51_4785650FD1D1CD04_6028_UN | 26 | 5.886415 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C(S3)C)CC)(=O)=O | FFA77A2546DD6ECF_0B9C1E2FD07A4382_6028_UN | 24 | 5.30838 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C=C3)Cl)F)(=O)=O | E6FBDE6C4F657FD6_B02DA98C1CFF0DA6_6028_UN | 24 | 5.61872 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=NC=C3)C#N)(=O)=O | 9C2172F872932AE4_D97711775A454C34_6028_UN | 24 | 4.970945 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CC(=C3)C(F)(F)F)(=O)=O | 6600E14D01450BD1_04AA1619C16A0EBC_6028_UN | 26 | 5.146727 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(Cl)S3)(=O)=O | EC66AFFE0A585C42_375493128C7AA7C0_6028_UN | 22 | 5.489085 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(N=CC=C3)S4)(=O)=O | 37B8178E9794B971_47F717B86D7D6CF0_6028_UN | 25 | 4.614105 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C[NH]3)C(C)C)(=O)=O | 7B7FDB1B219B236A_2F2904E5FEB3D7FF_6028_UN | 24 | 4.719747 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3CCOC)(=O)=O | E47BF79D7B296F64_0EBC0C5F5F1AC4DA_6028_UN | 25 | 5.206586 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC=N3)S4)(=O)=O | A2DC0B8CBBEFBBE3_6ED1D0D62E4792DE_6028_UN | 25 | 4.539176 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=C(C=C3)Cl)O4)(=O)=O | 1F2CE1B6B4580037_B9EF15021E215F7D_6028_UN | 26 | 5.436081 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(F)C=CC=C3O4)(=O)=O | 756E1AE2443894CA_7EE23ED6C8C6ACC9_6028_UN | 26 | 5.640841 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C[NH]3)C(C)(C)C)(=O)=O | 4FF369351D556692_E09C6FDD0DED9D6E_6028_UN | 25 | 4.872533 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=C3)Br)O4)(=O)=O | 9E160E5172DFE0E8_612E02C7FA130B65_6028_UN | 26 | 5.557608 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=CC=C3C#N)(=O)=O | 20B2B14A7FAE8447_7116DFC9937D6375_6028_UN | 25 | 5.550858 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=NC(=C3)Cl)Cl)(=O)=O | 72F7A64322196350_846240B50B2584D7_6028_UN | 24 | 5.553187 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C)C=C3)C#N)(=O)=O | 5C6E8F5AAA6B3B27_24D6BA4607B302A0_6028_UN | 25 | 5.65409 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=C3Cl)C#N)(=O)=O | 35BE30F46BC41A59_5327FED3FCA92E51_6028_UN | 25 | 5.223433 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)C)Cl)(=O)=O | 6C5AB7AA78AFC8B6_254B97C1B742BEA4_6028_UN | 24 | 5.397237 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=C3)F)S4)(=O)=O | 4FA67B3A3359F4E3_F7F8329EF44A1712_6028_UN | 26 | 5.535843 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=NC=C3)Cl)(=O)=O | 2EBFA06FF243CF4A_C91903CB2613C612_6028_UN | 23 | 5.278021 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=C(F)C=C3)S4)(=O)=O | 56F6D4272EF172D6_50330FA2ECF9B212_6028_UN | 26 | 5.687654 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C)C=C3)C)(=O)=O | DF5E9225C3AA5E00_92FC85A6D31684E8_6028_UN | 24 | 5.510599 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC4=C3[N](C)C=C4)(=O)=O | 0B2F01F3867FD26E_11355C9A8F2C8BEC_6028_UN | 26 | 6.291379 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C)C=C3)C)(=O)=O | 1316D073DED8A5A4_68422B17D1B8703F_6028_UN | 24 | 5.402583 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CC=N3)(=O)=O | F5C9F41E84ACC6E7_8BCC75A677F333D7_6028_UN | 22 | 4.512653 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=NC4=C3N=C[N]4C)(=O)=O | 8E3F1E99ACEA047D_CA639896A9DEE312_6028_UN | 26 | 4.512662 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC=C3)(=O)=O | 40C3B0830458629C_0BD9FD7FF130093A_6028_UN | 22 | 5.314636 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=[N](=O)C=CC=C3)(=O)=O | 49ECA0F59EFA9446_97DE473112A0AC00_6028_UN | 23 | 5.530718 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=C3)C)S4)(=O)=O | 2E06080CAA6D633B_A08012559D17B64D_6028_UN | 26 | 5.581783 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)[S](C)(=O)=O)(=O)=O | DDCE3DE404470296_210FC0FC6BE94EB5_6028_UN | 26 | 4.75198 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=C3)Cl)(=O)=O | 55743204C88FB2BE_5255D7B7633AEBF0_6028_UN | 23 | 5.433347 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(CC)S3)(=O)=O | D178643F58B459AE_07B06FB0A434FCF3_6028_UN | 23 | 5.409881 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(OC)C=C3)Br)(=O)=O | 28DCAACDB4F027BD_10F269B3C96F97BA_6028_UN | 25 | 5.167632 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(F)C=C3)F)(=O)=O | 4166E07543C5842B_24614CC9241AE36B_6028_UN | 24 | 5.493008 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)C(F)(F)F)(=O)=O | EF12D047F9587FF4_B7502A820B5A1275_6028_UN | 26 | 5.012996 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=C3)Br)(=O)=O | F51EA652D6045B79_F84235ADD9A901C7_6028_UN | 23 | 5.433341 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(F)C=C3)Cl)(=O)=O | 96D980BBC3CBB4F6_E5A2CB03226B66A6_6028_UN | 24 | 5.789701 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(F)C=C3)F)(=O)=O | 65121AD8CDA1C332_6025930939826E20_6028_UN | 24 | 5.78969 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C=C3)Cl)Br)(=O)=O | B98CDB2447A46930_78BE29F09B5A7983_6028_UN | 24 | 5.618714 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=NC=N3)C(F)(F)F)(=O)=O | 41CEF4861564BAEA_FD95DB585412F476_6028_UN | 26 | 4.788551 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CC=C3)I)(=O)=O | CEBC81E47E28B0B2_5F023E784E9D2E7F_6028_UN | 23 | 5.338301 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(F)C=C3)Br)(=O)=O | 7E651F44FD3D9881_0BA9B6D1BD3B3183_6028_UN | 24 | 5.493011 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=CC=C3Cl)(=O)=O | FBA152F1A0164305_ACA403F32643BA84_6028_UN | 24 | 5.639543 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=CC(=C3)F)(=O)=O | 1356A848A2207ED5_B1BAD696C1A6A99E_6028_UN | 24 | 5.798139 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=CC=C3Br)(=O)=O | F05EAE2C3A34F268_213DE878E08BBE1E_6028_UN | 25 | 5.277735 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CC(=N3)C(C)(C)C)(=O)=O | 380B566A3E65960B_B2B4BD627A8D3F7D_6028_UN | 26 | 4.56613 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(=CC=C3)C#N)Cl)(=O)=O | F80BAB05FC57F5F5_6928D7FFEDEA4A09_6028_UN | 25 | 5.368288 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)CC)(=O)=O | 8A7344A18FC1C91F_E39430C2D2933697_6028_UN | 24 | 5.032613 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=C(C=C3)Cl)(=O)=O | 4EFDA6144ACC1DA4_EBC28CC2BBFF157C_6028_UN | 24 | 5.742504 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=CC(=C3)Br)(=O)=O | CED7BD189C448CFA_64FC55AAB16D96BC_6028_UN | 24 | 5.798128 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)Cl)Br)(=O)=O | 7B25E94F63202FEC_7465554A6CA80FA8_6028_UN | 24 | 5.628682 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CC(=C3)Cl)Br)(=O)=O | 5977C39DF8F6F7A2_1604F24756D2592D_6028_UN | 24 | 5.32529 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CSC=N3)(=O)=O | DDEFF1BC2091D6F7_D8BEAC53F601D1F3_6028_UN | 21 | 4.758257 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C4[NH]C=N[N]34)(=O)=O | D2B10FE017882A52_D44FF97C7446BAA2_6028_UN | 24 | 5.218468 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3F)C#N)(=O)=O | 6D19FD06EA26197E_9E29648095DF0F7E_6028_UN | 25 | 5.727423 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=C(C=N3)Cl)O4)(=O)=O | CAFFC3EA702FC29D_7E22C6864525820C_6028_UN | 26 | 5.016693 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CS3)C)(=O)=O | EF19FE4BFA2D8B16_586691A583A63349_6028_UN | 22 | 5.35459 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C[NH]3)C)(=O)=O | F82C583124EC05F3_25BAAB94071D42E6_6028_UN | 22 | 4.807937 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C)C(C)(C)C)(=O)=O | B8251C08563A932B_35D66DD5A409226F_6028_UN | 26 | 4.890757 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC4=C([N]3C)C=CN=C4)(=O)=O | D23E5B730DE9AEE7_4347D3C98A169D60_6028_UN | 26 | 4.896526 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CO3)C(C)(C)C)(=O)=O | 4A8ED3A8F27013B8_9D8880A73989FE20_6028_UN | 25 | 4.912693 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C)C(F)(F)F)(=O)=O | 9243A799883E4A7C_8D59BDC3C686560E_6028_UN | 26 | 5.258841 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C=C3)I)(=O)=O | 50274EA548D9D356_9761CD4229F95594_6028_UN | 23 | 5.213721 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CN=C3)Br)(=O)=O | 6E8ADA2C30E940FC_A00722B06B57B113_6028_UN | 23 | 5.404444 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3C4CCOC4)(=O)=O | 70305E6B013A3896_EDF89D2D6285423E_6028_UN | 26 | 5.077595 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=NC=C3)C)(=O)=O | 2D59BD857020E141_2FB633202DD5D13B_6028_UN | 23 | 4.700894 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=C(C=C3)Br)(=O)=O | 8915F8F8A8344774_8DD6745187B99AD2_6028_UN | 24 | 5.708885 |
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