SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12 | parp1 |
O=c1[nH]c2cc(CNC3CC3)ccc2n2cccc12 | parp1 |
O=c1[nH]c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2c2c1CSCC2 | parp1 |
O=C1NCCn2cc(/C(=N/O)c3ccccc3)c3cccc1c32 | parp1 |
NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCCCC4)cc3)nc12 | parp1 |
CN(C)Cc1ccc2c(c1)NC(=O)C1CCCCN21 | parp1 |
O=C1NC(=O)c2c1c1c(c3[nH]ccc23)CCC1 | parp1 |
O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCOCC1 | parp1 |
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccncc2)CC1 | parp1 |
NCCc1c[nH]c2ccc3c(c12)CCNC3=O | parp1 |
NC(=O)c1cccc2cn(-c3cccc(C(=O)N4CCCNCC4)c3)nc12 | parp1 |
O=C1NCCc2c(OCCCCN3CCCCC3)cccc21 | parp1 |
O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ccncc4)CC3)c21 | parp1 |
Oc1nc2ccc(N3C[C@H]4C[C@@H]3CN4)nc2c2ccccc12 | parp1 |
CN1C(C)(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C1(C)C | parp1 |
COC1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | parp1 |
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccccn1 | parp1 |
CN1CCN(c2ccc3nc(O)c4ccccc4c3n2)CC1 | parp1 |
Cc1nc2cccc3c2n1CCNC3=O | parp1 |
CC(CCNC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1 | parp1 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O | parp1 |
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1cccnc1 | parp1 |
O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2ccccc12 | parp1 |
O=c1[nH]c2ccc(CCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12 | parp1 |
O=c1[nH]c2ccc(CCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12 | parp1 |
CN1CCCCC1C(=O)Nc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 | parp1 |
O=C(Nc1cccc(Cc2nnc(O)c3ccccc23)c1)c1ccc(-n2cccn2)nc1 | parp1 |
O=C1NCc2c[nH]c3cccc1c23 | parp1 |
O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CC6)n5)cc4c23)CCC1 | parp1 |
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncncn2)CC1 | parp1 |
O=C1NCC2c3c(cccc31)CCN2C(=O)c1cccc(C(=O)N2CCCNCC2)c1 | parp1 |
Cc1nc(O)c2cccc(O)c2n1 | parp1 |
O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CCCC6)n5)cc4c23)CCC1 | parp1 |
CC(NC1CCCCC1)c1nc2c(C(N)=O)cccc2[nH]1 | parp1 |
NC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2 | parp1 |
O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2 | parp1 |
CN1CCC(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)C1 | parp1 |
NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCOCC4)cc3)nc12 | parp1 |
O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)C1CC1 | parp1 |
NC(=O)c1cccc2cc(C3CCCCC3)nn12 | parp1 |
O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-c2ccsc2)s1 | parp1 |
SC1=NCCc2c(-c3ccccc3)[nH]c3cccc1c23 | parp1 |
NC(=O)c1cccc2[nH]c(C3(N)Cc4ccccc4C3)nc12 | parp1 |
O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12 | parp1 |
O=C(CN1CCCCC1)N1CCc2nc(O)c3ccccc3c2C1 | parp1 |
O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCOCC1 | parp1 |
NC(=O)c1cccc2c1C(=O)N(C1CCNC1)C2 | parp1 |
O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2cccc(F)c12 | parp1 |
O=C(Cn1c2c(c(=O)[nH]c1=O)CSCC2)NCCC(=O)N1CCN(c2ncccn2)CC1 | parp1 |
CN1CCC(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)CC1 | parp1 |
O=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12 | parp1 |
CN(Cc1ccncc1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 | parp1 |
O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(-c6ccno6)n5)cc4c23)CCC1 | parp1 |
CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1 | parp1 |
O=C1NCCn2c(-c3ccccn3)cc3cccc1c32 | parp1 |
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(-c2ccccc2)c1 | parp1 |
CN1CCC(CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1 | parp1 |
CN(C)c1ccc(N2Cc3cccc(C(N)=O)c3C2=O)cc1 | parp1 |
Cc1cccc2c1CCNC2=O | parp1 |
O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12 | parp1 |
Oc1nc(CCCN2CCN(c3ccccc3)CC2)nc2ccccc12 | parp1 |
Oc1nc2ccc(N3CCN(CC4CC4)CC3)nc2c2ccccc12 | parp1 |
COc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1 | parp1 |
NC(=O)c1cccc2nn(-c3ccccc3)nc12 | parp1 |
Oc1nc(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12 | parp1 |
Oc1nc2ccc(N3CCC(N4CCCC4)CC3)nc2c2ccccc12 | parp1 |
CC1(C)C=C(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1O | parp1 |
O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc(Br)cc1 | parp1 |
CN1CCC(CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)C1 | parp1 |
O=C1NCc2c1c1c(c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c23)CCC1 | parp1 |
O=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1 | parp1 |
O=C1NCCc2c1ccc1[nH]cc(CCNC3CCCCC3)c21 | parp1 |
CC(C)N1CCN(CC(=O)Nc2cnc3c(c2)nc(O)c2ccccc23)CC1 | parp1 |
N/C(=N/O)C1c2cccc3c2N(CCNC3=O)C1c1ccc(F)cc1 | parp1 |
CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O | parp1 |
O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ncccn2)CC1 | parp1 |
O=C(NCCC1(N2CCOCC2)CCCC1)c1cc2[nH]c(=O)c3ccccc3n2n1 | parp1 |
Cc1nn(C)c2[nH]c(=O)c3c(c12)CSC3 | parp1 |
O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12 | parp1 |
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccncc1 | parp1 |
CN1CCN(CC(=O)N2CCc3cccc4c3C2CNC4=O)CC1 | parp1 |
CN(C)CC(=O)Nc1ccc2nc(O)c3ccccc3c2n1 | parp1 |
O=c1[nH]c2ccc(O)cc2c2c1CSCC2 | parp1 |
CN(C)CCN(C)C(=O)c1cc2[nH]c(=O)c3ccccc3n2n1 | parp1 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O | parp1 |
CN1CCC(CC(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)CC1 | parp1 |
Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O | parp1 |
NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 | parp1 |
O=C(NCCn1ccnn1)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 | parp1 |
Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3 | parp1 |
O=C1NCCn2c(CN3CCCCC3)cc3cccc1c32 | parp1 |
O=C1NCCc2c1ccc1[nH]cc(CCNCc3ccccc3)c21 | parp1 |
Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CSC3 | parp1 |
O=C(CN1CCCCC1)Nc1cnc2c(c1)nc(O)c1ccccc12 | parp1 |
CN(C)C1CCN(c2ccc3nc(O)c4ccccc4c3n2)CC1 | parp1 |
CC(C)CN1Cc2cccc(C(N)=O)c2C1=O | parp1 |
O=C(CN1CCN(C2CCCC2)CC1)N1CCc2c(nc(O)c3ccccc23)C1 | parp1 |
O=c1[nH]c2cccnc2c2ccccc12 | parp1 |
Oc1nnc(CCCCCN2CCOCC2)c2ccccc12 | parp1 |
Oc1nc2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12 | parp1 |
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