smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21 ZINC000003830442 552418883 /nfs/dbraw/zinc/41/88/83/552418883.db2.gz SRZNHPXWXCNNDU-QJOPWCIASA-N -2 0 575.632 -1.398 40 0 world KAABRL O=P([O-])([O-])O[C@@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(O)[C@@H]1OP(=O)([O-])[O-] ZINC000003869675 552420856 /nfs/dbraw/zinc/42/08/56/552420856.db2.gz ZAWIXNGTTZTBKV-NEGOLRMCSA-N -8 0 500.072 -3.367 40 0 in-vitro KAABRL O=P([O-])([O-])O[C@@H]1C(O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(O)[C@H]1OP(=O)([O-])[O-] ZINC000003869676 552420886 /nfs/dbraw/zinc/42/08/86/552420886.db2.gz ZAWIXNGTTZTBKV-BAHMFFLCSA-N -8 0 500.072 -3.367 40 0 in-vitro KAABRL O=P([O-])([O-])O[C@@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(O)[C@@H]1OP(=O)([O-])[O-] ZINC000003869677 552420884 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0 in-vitro KAABRL Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436570 553459434 /nfs/dbraw/zinc/45/94/34/553459434.db2.gz HAAZLUGHYHWQIW-ZLUOBGJFSA-N -4 0 507.182 -1.307 40 0 KAABRL Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436573 553459454 /nfs/dbraw/zinc/45/94/54/553459454.db2.gz HAAZLUGHYHWQIW-HCWXCVPCSA-N -4 0 507.182 -1.307 40 0 KAABRL Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436576 553459425 /nfs/dbraw/zinc/45/94/25/553459425.db2.gz HAAZLUGHYHWQIW-SRQIZXRXSA-N -4 0 507.182 -1.307 40 0 KAABRL Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436579 553459543 /nfs/dbraw/zinc/45/95/43/553459543.db2.gz HAAZLUGHYHWQIW-NGJCXOISSA-N -4 0 507.182 -1.307 40 0 in-vivo KAABRL 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O=C([O-])CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)NCC(=O)[O-] ZINC000015721335 553534682 /nfs/dbraw/zinc/53/46/82/553534682.db2.gz HJOWVYBCMAYCGY-NAKRPEOUSA-N -3 0 517.448 -4.748 40 0 KAABRL O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] ZINC000016052168 553555148 /nfs/dbraw/zinc/55/51/48/553555148.db2.gz CTPQAXVNYGZUAJ-GCVPSNMTSA-N -8 0 580.051 -3.250 40 0 in-vitro KAABRL O=c1[nH]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000016343021 553560479 /nfs/dbraw/zinc/56/04/79/553560479.db2.gz WRTKMPONLHLBBL-KVQBGUIXSA-N -4 0 508.166 -1.183 40 0 in-vitro KAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](O[P@](=O)([O-])CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000016546169 553567697 /nfs/dbraw/zinc/56/76/97/553567697.db2.gz GSAMLPFQTCNKAA-MLTZYSBQSA-N -4 0 507.182 -1.629 40 0 KAABRL 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O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000104834492 571386747 /nfs/dbraw/zinc/38/67/47/571386747.db2.gz DDCZYXIOFMTLKC-HOTGVXAUSA-N -4 0 566.528 -3.170 40 0 KAABRL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000104834498 571386783 /nfs/dbraw/zinc/38/67/83/571386783.db2.gz DDCZYXIOFMTLKC-IYBDPMFKSA-N -4 0 566.528 -3.170 40 0 KAABRL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1 ZINC000104837779 571386696 /nfs/dbraw/zinc/38/66/96/571386696.db2.gz YQKPEBJQKOHCRA-UHFFFAOYSA-N -4 0 589.580 -2.306 40 0 KAABRL NC(=[NH2+])NCCC[C@H](NC(=O)CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINC000104837795 571386801 /nfs/dbraw/zinc/38/68/01/571386801.db2.gz DFHWVYAOUDFXTD-ZDUSSCGKSA-N -3 0 549.538 -3.937 40 0 KAABRL NC(=[NH2+])NCCC[C@@H](NC(=O)CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINC000104837803 571386752 /nfs/dbraw/zinc/38/67/52/571386752.db2.gz DFHWVYAOUDFXTD-CYBMUJFWSA-N -3 0 549.538 -3.937 40 0 KAABRL O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)N[C@@H](CO)C(=O)[O-])CC(=O)[O-])CC(=O)N[C@@H](CO)C(=O)[O-] ZINC000104837843 571386759 /nfs/dbraw/zinc/38/67/59/571386759.db2.gz GFWYMTUOTCYCOT-STQMWFEESA-N -4 0 567.505 -5.730 40 0 KAABRL O=C([O-])CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)N[C@@H](CO)C(=O)[O-])CC(=O)[O-])CC(=O)N[C@H](CO)C(=O)[O-] ZINC000104837849 571386733 /nfs/dbraw/zinc/38/67/33/571386733.db2.gz GFWYMTUOTCYCOT-BETUJISGSA-N -4 0 567.505 -5.730 40 0 KAABRL [NH3+]CC=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000104848966 1066232156 /nfs/dbraw/zinc/23/21/56/1066232156.db2.gz AAQWIRIAZPJBAM-JEXNEWIZSA-N -2 0 523.221 -1.500 40 0 KAABRL 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