smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1 ZINC000003925808 561686618 /nfs/dbraw/zinc/68/66/18/561686618.db2.gz DNNVPDHNAOWAES-UHFFFAOYSA-N -1 1 555.638 6.142 10 0 KKAEMM CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 ZINC000038246733 554274749 /nfs/dbraw/zinc/27/47/49/554274749.db2.gz IOYMFPOKDDHHNP-UHFFFAOYSA-N -1 1 514.712 8.620 10 0 KKAEMM CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000006718454 551089956 /nfs/dbraw/zinc/08/99/56/551089956.db2.gz FVDONABKZHMTCY-UHFFFAOYSA-N -1 1 585.631 6.158 10 0 KKAEMM CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000006718454 551089957 /nfs/dbraw/zinc/08/99/57/551089957.db2.gz FVDONABKZHMTCY-UHFFFAOYSA-N -1 1 585.631 6.158 10 0 KKAEMM COc1cc2oc(-c3ccc(O)cc3)cc([O-])c-2c(=O)c1Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)cc3O2)cc1 ZINC000096023804 553723398 /nfs/dbraw/zinc/72/33/98/553723398.db2.gz KFJPGGGJZYXVJH-DEOSSOPVSA-N -1 1 568.534 6.098 10 0 biogenic KKAEMM CC(C)c1ccc([C@@H](Cc2cc(I)c(O)c(I)c2)C(=O)[O-])cc1 ZINC000026502802 561795892 /nfs/dbraw/zinc/79/58/92/561795892.db2.gz IOIVGBNFTKLMFI-CQSZACIVSA-N -1 1 536.147 5.136 10 0 KKAEMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000020175676 553602094 /nfs/dbraw/zinc/60/20/94/553602094.db2.gz AGAQEIYXUJVRAU-UNOMPAQXSA-N -1 1 508.459 6.252 10 0 KKAEMM CC[C@@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035886882 554088527 /nfs/dbraw/zinc/08/85/27/554088527.db2.gz RTYDVUSMZLQCDB-RPBOFIJWSA-N -1 1 511.043 5.718 10 0 KKAEMM O=C([O-])c1cc(I)c(-c2cc(I)c(O)c(I)c2)c(I)c1 ZINC000095606084 562781901 /nfs/dbraw/zinc/78/19/01/562781901.db2.gz DRIBUDGRSYYVRU-UHFFFAOYSA-N -1 1 717.804 5.176 10 0 KKAEMM CCOC(=O)[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)NC(C)=O ZINC000150342429 571458640 /nfs/dbraw/zinc/45/86/40/571458640.db2.gz HXNJCVUANVPHHP-MRXNPFEDSA-N -1 1 846.963 5.213 10 0 in-vitro KKAEMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000020468192 553657071 /nfs/dbraw/zinc/65/70/71/553657071.db2.gz SIPKTDCVQBOGEY-UYRXBGFRSA-N -1 1 522.486 6.542 10 0 KKAEMM CC1=C[C@H](c2c([O-])c([C@H]3C=C(C)CC[C@@H]3C(C)C)c(O)c(C(=O)CCc3ccccc3)c2O)[C@@H](C(C)C)CC1 ZINC000044386359 562655850 /nfs/dbraw/zinc/65/58/50/562655850.db2.gz FQRJPQZSBBWOMS-VIJSPRBVSA-N -1 1 530.749 8.811 10 0 KKAEMM COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2[C@H]2C(=O)c3c(O)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000299817743 572140049 /nfs/dbraw/zinc/14/00/49/572140049.db2.gz RCENZFSDCKZBLJ-PPYDQSFFSA-N -1 1 584.577 5.395 10 0 KKAEMM CC[C@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035886880 554088516 /nfs/dbraw/zinc/08/85/16/554088516.db2.gz RTYDVUSMZLQCDB-JWQCQUIFSA-N -1 1 511.043 5.718 10 0 KKAEMM COc1cc(OC)c2cc3c(c(-c4ccc5cc6c(c([O-])c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@H](C)O[C@H]3C ZINC000004098440 560195683 /nfs/dbraw/zinc/19/56/83/560195683.db2.gz XFQXBYAOHZIDSQ-HEEZTVGHSA-N -1 1 528.601 5.991 10 0 in-vitro KKAEMM COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[n-]c3=S)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000261506732 572112751 /nfs/dbraw/zinc/11/27/51/572112751.db2.gz AMTYSYZKQRHTLI-UPRLRBBYSA-N -1 1 560.672 5.301 10 0 KKAEMM O=c1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(OCc3ccccc3)cc([O-])c12 ZINC000077272776 553657009 /nfs/dbraw/zinc/65/70/09/553657009.db2.gz KVJGSZHIKBPNQM-UHFFFAOYSA-N -1 1 540.571 7.417 10 0 in-vitro KKAEMM COc1ccc([C@@H](CCc2ccc(O)cc2OC)c2cc(CCC(=O)c3ccc([O-])cc3)c(OC)cc2O)cc1 ZINC000028968101 553843870 /nfs/dbraw/zinc/84/38/70/553843870.db2.gz SLJWKFROLINAGW-MUUNZHRXSA-N -1 1 542.628 6.409 10 0 biogenic KKAEMM COc1ccc([C@H](CCc2ccc(O)cc2OC)c2cc(CCC(=O)c3ccc([O-])cc3)c(OC)cc2O)cc1 ZINC000028968107 553843988 /nfs/dbraw/zinc/84/39/88/553843988.db2.gz SLJWKFROLINAGW-NDEPHWFRSA-N -1 1 542.628 6.409 10 0 biogenic KKAEMM COc1ccccc1-c1cc(/C=C2/C(=O)Nc3ncc(Br)cc32)cc(Br)c1[O-] ZINC000003988916 561693213 /nfs/dbraw/zinc/69/32/13/561693213.db2.gz RIJBDOXTEPVDPJ-FRKPEAEDSA-N -1 1 502.162 5.481 10 0 KKAEMM CC[C@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035886884 554088454 /nfs/dbraw/zinc/08/84/54/554088454.db2.gz RTYDVUSMZLQCDB-LOSJGSFVSA-N -1 1 511.043 5.718 10 0 KKAEMM CC(C)c1ccc([C@H](Cc2cc(I)c(O)c(I)c2)C(=O)[O-])cc1 ZINC000026502804 561795904 /nfs/dbraw/zinc/79/59/04/561795904.db2.gz IOIVGBNFTKLMFI-AWEZNQCLSA-N -1 1 536.147 5.136 10 0 KKAEMM CC[C@@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035886886 554088575 /nfs/dbraw/zinc/08/85/75/554088575.db2.gz RTYDVUSMZLQCDB-DQEYMECFSA-N -1 1 511.043 5.718 10 0 KKAEMM COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc([O-])cc3O[C@@H]2c2ccc(O)cc2)cc1 ZINC000096085369 553723838 /nfs/dbraw/zinc/72/38/38/553723838.db2.gz BFPJOJFVZXWMSM-QWWQXMGCSA-N -1 1 570.550 5.092 10 0 biogenic,in-vitro KKAEMM CC[C@@H](c1cc(Br)c(O)c(Br)c1)[C@H](CC)c1cc(Br)c([O-])c(Br)c1 ZINC000025965679 561763093 /nfs/dbraw/zinc/76/30/93/561763093.db2.gz DQKVXTQTHINZKZ-TXEJJXNPSA-N -1 1 585.956 7.835 10 0 KKAEMM CC[C@@H](c1cc(Br)c([O-])c(Br)c1)[C@H](CC)c1cc(Br)c(O)c(Br)c1 ZINC000025965679 561763094 /nfs/dbraw/zinc/76/30/94/561763094.db2.gz DQKVXTQTHINZKZ-TXEJJXNPSA-N -1 1 585.956 7.835 10 0 KKAEMM COc1c(Br)c(Br)c(Br)c(Br)c1Oc1cc(O)cc(Br)c1[O-] ZINC000027559394 561870219 /nfs/dbraw/zinc/87/02/19/561870219.db2.gz ZZQRPTPGWZDHGB-UHFFFAOYSA-N -1 1 626.715 6.711 10 0 KKAEMM COc1cc(OC)c2cc3c(c(-c4ccc5cc6c(c([O-])c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@@H](C)O[C@H]3C ZINC000004098439 560195692 /nfs/dbraw/zinc/19/56/92/560195692.db2.gz XFQXBYAOHZIDSQ-VTIMPKLBSA-N -1 1 528.601 5.991 10 0 in-vitro KKAEMM CCCOc1c2cccc1Cc1cc(C=O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1[O-])C2 ZINC000111915381 571433561 /nfs/dbraw/zinc/43/35/61/571433561.db2.gz NVGATQUMIAQVNN-UHFFFAOYSA-N -1 1 564.678 6.977 10 0 KKAEMM