zincid stringlengths 16 16 | smiles stringlengths 9 120 | dockscore float64 -75.5 443 ⌀ | hac float64 5 25 |
|---|---|---|---|
ZINC000000000007 | C=CCc1ccc(OCC(=O)N(CC)CC)c(OC)c1 | -24.85 | 20 |
ZINC000000000012 | O=C(C[S@@](=O)C(c1ccccc1)c1ccccc1)NO | -26.71 | 20 |
ZINC000000000021 | C=CC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c1ccccc1 | null | 21 |
ZINC000000000024 | O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@H]23)[C@H]1O)OCO5 | -32.09 | 21 |
ZINC000000000030 | C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C | null | 22 |
ZINC000000000039 | CC(C)(C)NC[C@@H](O)COc1ccccc1NC(=O)c1ccco1 | -54 | 24 |
ZINC000000000050 | CN1CCN2c3ccccc3Cn3cccc3[C@@H]2C1 | null | 19 |
ZINC000000000052 | COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c21)OCO3 | null | 25 |
ZINC000000000063 | CC(=O)c1cc2cccc(OC[C@H](O)CNC(C)C)c2o1 | -39.95 | 21 |
ZINC000000000066 | O=C(O)c1ccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 | 3.73 | 19 |
ZINC000000000070 | C[C@H](C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | -20.02 | 21 |
ZINC000000000072 | CC(=O)O[C@H](c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl | -19.18 | 17 |
ZINC000000000085 | C[N+](C)(C)CCO[C@H](Cc1ccccc1)c1ccccc1 | -52.49 | 21 |
ZINC000000000092 | COc1cc(C[C@@H](C)N)c(OC)cc1Br | -37.57 | 15 |
ZINC000000000093 | COc1ccc(C(=O)/C(Br)=C/C(=O)O)cc1 | -4.33 | 16 |
ZINC000000000100 | Cc1ccc(OC[C@H](O)CNC(C)(C)C)c2oc(=O)ccc12 | -43.6 | 22 |
ZINC000000000101 | CC(C)(C)NC[C@@H](O)COc1ccccc1OC[C@@H]1CCCO1 | -48 | 23 |
ZINC000000000102 | CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc21 | -44.51 | 19 |
ZINC000000000103 | COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3 | null | 24 |
ZINC000000000106 | Cc1ccc(Cl)c(OC[C@@H](O)CNC(C)(C)C)c1 | -43.31 | 18 |
ZINC000000000112 | CCCC(=O)c1cc(F)ccc1OC[C@H](O)CNC(C)(C)C | -31.59 | 22 |
ZINC000000000122 | CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1 | -43.48 | 20 |
ZINC000000000127 | CC(C)OC(=O)c1cc2c(cccc2OC[C@H](O)CNC(C)(C)C)[nH]1 | -22.59 | 25 |
ZINC000000000128 | CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2 | -44.84 | 21 |
ZINC000000000131 | CNC(=O)COc1ccccc1OC[C@H](O)CNC(C)(C)C | -29.39 | 22 |
ZINC000000000137 | CN(C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | -33.51 | 21 |
ZINC000000000142 | O[C@@]1(c2cccc(Cl)c2)c2ccccc2N2CCCN=C21 | -24.74 | 21 |
ZINC000000000145 | c1ccc(C2(c3ccccc3)C[C@@H]2C2=NCCN2)cc1 | -44.68 | 20 |
ZINC000000000154 | COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2CC1CC1 | -30.56 | 23 |
ZINC000000000158 | C=CCc1cccc(OC)c1OCCN(CC)CC | -39.46 | 19 |
ZINC000000000166 | C[C@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1 | -34.18 | 17 |
ZINC000000000167 | C[C@@H]1[C@H](CN(CCO)C(=O)c2ccc(Cl)cc2)[C@@H]2CC[C@H]1C2 | null | 22 |
ZINC000000000171 | Cc1c(Cl)cccc1Nc1ncccc1C(=O)OC[C@H](O)CO | -23.97 | 23 |
ZINC000000000174 | CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl | -51.17 | 18 |
ZINC000000000181 | COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@H]1C=C(OC)C(=O)C3 | null | 24 |
ZINC000000000189 | C[C@@H]1C[C@@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1 | -32.18 | 20 |
ZINC000000000196 | CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1 | -24.51 | 21 |
ZINC000000000200 | CN(C)CC(=O)N1c2ccccc2Sc2ccccc21 | -23.79 | 20 |
ZINC000000000211 | CC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1 | null | 22 |
ZINC000000000212 | CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)c(Cl)c1 | -16.65 | 18 |
ZINC000000000217 | C[C@@H](C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C | -59.58 | 25 |
ZINC000000000221 | Cn1cnc2c1c(=O)n(C[C@H](O)CO)c(=O)n2C | -13.6 | 18 |
ZINC000000000235 | C[C@H]1Oc2ccc(Cl)cc2N(C[C@H](O)CO)C1=O | -19.66 | 18 |
ZINC000000000240 | O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO | -29.35 | 24 |
ZINC000000000242 | CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1 | null | 20 |
ZINC000000000243 | CC(C)NC[C@@H](O)CC(c1ccccc1)c1ccccc1 | null | 21 |
ZINC000000000245 | Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1CCO | -51.67 | 20 |
ZINC000000000250 | CCc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1 | -38.96 | 19 |
ZINC000000000251 | CCN1CCC[C@@H]1CNC(=O)C(O)(c1ccccc1)c1ccccc1 | null | 25 |
ZINC000000000255 | CC(C)(C)NC[C@@H](O)COc1cc(Cl)ccc1C1=CC(=O)CC1 | -44.43 | 23 |
ZINC000000000257 | COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1 | -9.61 | 21 |
ZINC000000000259 | C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C | -35.79 | 23 |
ZINC000000000268 | CCOC(=O)[C@]1(c2ccccc2)CCCN(C)CC1 | null | 19 |
ZINC000000000282 | CCc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | null | 23 |
ZINC000000000283 | C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)N1C | -41.6 | 21 |
ZINC000000000284 | CC[C@@H](C)[C@](C#N)(CCN1CCCCC1)c1ccccc1 | -34.88 | 21 |
ZINC000000000285 | CC(C)NC[C@@H](O)COc1ccccc1C1CCCCC1 | null | 21 |
ZINC000000000289 | CC[C@H](C(=O)O)C1(O)CCC(c2ccccc2)CC1 | null | 19 |
ZINC000000000293 | C[C@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C | -47.08 | 25 |
ZINC000000000304 | CN1C[C@@H](CCN2CC=C(c3ccccc3)CC2)OC1=O | -37.41 | 21 |
ZINC000000000308 | COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1 | -28.01 | 21 |
ZINC000000000310 | CN1CC[C@@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)C1 | -28.7 | 24 |
ZINC000000000312 | CN(C)[C@H]1CCc2[nH]c3c(cc(F)cc3F)c2C1 | -36.83 | 18 |
ZINC000000000315 | C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | null | 19 |
ZINC000000000346 | C[N+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1 | null | 23 |
ZINC000000000347 | Cn1nc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C)c2ccccc21 | -35.39 | 23 |
ZINC000000000348 | COc1ccccc1OC(=O)c1ccccc1OC(C)=O | -25.14 | 21 |
ZINC000000000350 | COc1ccccc1OC(=O)Oc1ccccc1OC | -22.73 | 20 |
ZINC000000000363 | C[N+]1(C)CCN(C[C@@](O)(c2ccccc2)C2CCCCC2)CC1 | null | 23 |
ZINC000000000367 | CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2 | -37.79 | 20 |
ZINC000000000368 | C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2 | null | 21 |
ZINC000000000370 | C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1 | -27.3 | 19 |
ZINC000000000374 | C[C@@H](O)c1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1 | -0.26 | 22 |
ZINC000000000380 | CC(C)Cc1ccc([C@H](C)C(=O)OCc2ccccn2)cc1 | -34.33 | 22 |
ZINC000000000383 | CC(C)NC[C@@H](O)COc1cccc2c1C=CCC2 | -44.82 | 19 |
ZINC000000000391 | C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | -8.2 | 21 |
ZINC000000000394 | CC(C)NC(=O)c1no[n+]([O-])c1C(=O)NC(C)C | -32.79 | 18 |
ZINC000000000397 | Cc1cc(=O)c2c(O)c3ccoc3c(OC[C@H](O)CNC(C)C)c2o1 | -24.13 | 25 |
ZINC000000000406 | Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)(C)C)on1 | -40.16 | 24 |
ZINC000000000410 | C[C@@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1 | null | 21 |
ZINC000000000413 | CCC[C@@H](O)c1ccccc1OCCN(C(C)C)C(C)C | null | 21 |
ZINC000000000416 | C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 | -53.55 | 24 |
ZINC000000000431 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O | null | 21 |
ZINC000000000432 | CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@@H](O)C1=O | null | 22 |
ZINC000000000438 | CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1 | -42.93 | 20 |
ZINC000000000440 | O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 | -20.33 | 20 |
ZINC000000000444 | COc1ccc([C@H](OCCN(C)C)c2ccccc2)cc1 | -41.41 | 21 |
ZINC000000000446 | COc1ccc(C(=O)CCC(=O)O)c2ccccc12 | 0.1 | 19 |
ZINC000000000449 | C[N+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | null | 25 |
ZINC000000000478 | CC[C@@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O | -6.51 | 21 |
ZINC000000000484 | COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC | -27 | 24 |
ZINC000000000488 | COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | null | 22 |
ZINC000000000494 | CC(=O)Oc1c(C)cc(OC[C@H](O)CNC(C)C)c(C)c1C | null | 22 |
ZINC000000000503 | COc1ccc([C@@H]2NC(=O)[C@H](C)S2)cc1OC | -25.81 | 17 |
ZINC000000000504 | CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 | null | 20 |
ZINC000000000507 | COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1 | -35.95 | 18 |
ZINC000000000508 | C[C@H](C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1 | -8.87 | 20 |
ZINC000000000509 | CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 | null | 20 |
ZINC000000000517 | C[C@H]1CC(=O)NN=C1c1cc(-n2ccnc2)cs1 | -29.26 | 18 |
ZINC000000000523 | C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C | null | 19 |
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