CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
627,978 | COc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1 |
628,602 | Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1 |
629,125 | Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1 |
629,485 | CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1 |
631,101 | O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1 |
632,022 | CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc2c1CCN(C)C2 |
636,806 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl |
636,924 | COc1c2ccoc2nc2c(OC)c(OC[C@H](O)C(C)(C)O)ccc12 |
637,577 | CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 |
641,266 | c1cncc([C@H]2CCCCN2)c1 |
644,393 | Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1 |
644,397 | CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1 |
644,405 | COc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC |
644,412 | COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O |
644,413 | CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1 |
644,414 | N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N |
644,443 | O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 |
644,461 | CCOCCN1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1 |
644,464 | COc1ccc2[nH]c3ccc(OC)cc3c2c1 |
644,466 | N#Cc1c(-c2ccco2)cc(-c2ccc(F)cc2)nc1N |
644,470 | CC1=C(C(=O)OCCOC(C)C)C(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 |
644,478 | CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1 |
644,504 | CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1 |
644,506 | COc1ccc(CNC(=O)C(c2cccs2)N(C(=O)c2csnn2)C2CC2)cc1 |
644,510 | O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3 |
644,517 | COCc1cc(=O)n2c([nH]c3ccccc32)c1C#N |
644,525 | CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccccc1 |
644,534 | Fc1ccc2nc(-c3ccccc3)nc(SCc3nnc(-c4ccccc4)o3)c2c1 |
644,536 | Cc1cc2n(n1)C(c1ccsc1)Nc1ccccc1-2 |
644,537 | CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C(C)C)c1=N |
644,549 | CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 |
644,556 | Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C |
644,559 | Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1 |
644,564 | Cc1cccc2cc(C#N)c(N3CCCC3)nc12 |
644,567 | CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1 |
644,571 | CCCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O |
644,574 | COc1ccc(OC)c(-c2nnc(-c3ccc(C)o3)o2)c1 |
644,591 | Cc1ccc(NC(=O)c2ccccc2F)nc1 |
644,595 | CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccccn12 |
644,604 | CCOc1ccc2[nH]c(=O)c(CN(C(=O)N3CCOCC3)C3CC3)cc2c1 |
644,638 | COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1 |
644,653 | Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2 |
644,662 | Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C |
644,671 | COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 |
644,672 | COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3)cc2c1 |
644,673 | Cc1nnc(C)c2c(C)n(C(C)c3ccccc3)c(C)c12 |
644,677 | COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 |
644,681 | CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)s1 |
644,694 | O=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1NCc1cccnc1 |
644,725 | O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1 |
644,735 | Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1 |
644,739 | COCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2 |
644,742 | COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1 |
644,744 | O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCCC1)OCO3 |
644,766 | Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 |
644,817 | CCn1c(O)c(/C=N/c2ccccc2)oc1=S |
644,823 | Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3CCN3CCOCC3)cc2c1 |
644,836 | O=C(NCc1ccccn1)c1cc2ccccc2oc1=O |
644,849 | CCN1CCCC1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)NCc1ccccc1 |
644,907 | CCC(=O)Nc1ccc2nc(C)n(CC(=O)Nc3ccccc3)c(=O)c2c1 |
644,922 | COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1 |
644,930 | Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1 |
644,931 | CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1 |
644,934 | COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)cc1 |
644,935 | COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1 |
644,942 | O=C(Cn1nnc2c(cnn2-c2ccccc2)c1=O)NCc1cccs1 |
644,958 | Brc1ccc(-c2cnc(-c3cccs3)o2)cc1 |
644,959 | COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C |
644,966 | Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1 |
644,969 | N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCC2 |
644,973 | c1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1 |
644,994 | CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(C)CC2)c1O |
645,020 | Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)CCc1ccccc1 |
645,022 | CCN(CC)c1ccc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 |
645,029 | O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1 |
645,034 | N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3 |
645,049 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O |
645,050 | COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1 |
645,054 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2cc(C)ccc2[nH]c1=O |
645,055 | COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C |
645,078 | CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O |
645,081 | COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1 |
645,085 | CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1 |
645,101 | COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c2c1 |
645,122 | O=C(CN1CCCCC1)Nc1ccc(F)c(Cl)c1 |
645,132 | Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C |
645,164 | CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O |
645,169 | Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2 |
645,188 | Cc1cc(C)c2c(N)c(S(=O)(=O)Cc3ccccc3)sc2n1 |
645,193 | CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1 |
645,194 | CC1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1 |
645,195 | CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C |
645,197 | CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1 |
645,199 | CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N |
645,203 | Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1)N2 |
645,213 | COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 |
645,217 | Cc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N |
645,236 | O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 |
645,248 | CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1 |
645,256 | CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1 |
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