smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCC[N@@H+](Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731895 1069835336 /nfs/dbraw/zinc/83/53/36/1069835336.db2.gz OEFBWSHUYGXPCS-RBJSKKJNSA-N 2 2 504.671 5.577 50 10 KKCALP COCCC[N@H+](Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731895 1069835361 /nfs/dbraw/zinc/83/53/61/1069835361.db2.gz OEFBWSHUYGXPCS-RBJSKKJNSA-N 2 2 504.671 5.577 50 10 KKCALP COCCC[NH+](Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524731895 1069835384 /nfs/dbraw/zinc/83/53/84/1069835384.db2.gz OEFBWSHUYGXPCS-RBJSKKJNSA-N 2 2 504.671 5.577 50 10 KKCALP COCCC[NH+](Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524731895 1069835406 /nfs/dbraw/zinc/83/54/06/1069835406.db2.gz OEFBWSHUYGXPCS-RBJSKKJNSA-N 2 2 504.671 5.577 50 10 KKCALP CCOC(=O)c1c(C[NH+]2CCCC2)n(C2CCCCC2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000012413719 553364676 /nfs/dbraw/zinc/36/46/76/553364676.db2.gz RQMVCJAKRFMYHH-UHFFFAOYSA-N 2 2 506.485 5.449 50 10 KKCALP Oc1c(I)cc(I)cc1C[NH2+]CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000252572013 572263687 /nfs/dbraw/zinc/26/36/87/572263687.db2.gz YTKYCPCGNVXWNB-UHFFFAOYSA-N 2 2 659.272 5.312 50 10 KKCALP C1=C2CCCC3=[NH+]N(c4ccccc4)S(=C23)N1c1cccc(N2C=C3CCCC4=[NH+]N(c5ccccc5)S2=C34)c1 ZINC000104473023 571381135 /nfs/dbraw/zinc/38/11/35/571381135.db2.gz ZYNCCVTZZDNLLY-UHFFFAOYSA-N 2 2 560.752 7.757 50 10 KKCALP COCC[N@@H+](Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729112 1069826361 /nfs/dbraw/zinc/82/63/61/1069826361.db2.gz DFIIHXOHEZLPJN-RBJSKKJNSA-N 2 2 504.671 5.111 50 10 KKCALP COCC[N@H+](Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729112 1069826379 /nfs/dbraw/zinc/82/63/79/1069826379.db2.gz DFIIHXOHEZLPJN-RBJSKKJNSA-N 2 2 504.671 5.111 50 10 KKCALP COCC[NH+](Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729112 1069826396 /nfs/dbraw/zinc/82/63/96/1069826396.db2.gz DFIIHXOHEZLPJN-RBJSKKJNSA-N 2 2 504.671 5.111 50 10 KKCALP COCC[NH+](Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729112 1069826411 /nfs/dbraw/zinc/82/64/11/1069826411.db2.gz DFIIHXOHEZLPJN-RBJSKKJNSA-N 2 2 504.671 5.111 50 10 KKCALP COCCC[N@@H+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729914 1069828094 /nfs/dbraw/zinc/82/80/94/1069828094.db2.gz OEOZUAHTYWQVCC-FREGXXQWSA-N 2 2 532.725 5.809 50 10 KKCALP COCCC[N@H+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729914 1069828109 /nfs/dbraw/zinc/82/81/09/1069828109.db2.gz OEOZUAHTYWQVCC-FREGXXQWSA-N 2 2 532.725 5.809 50 10 KKCALP COCCC[NH+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729914 1069828131 /nfs/dbraw/zinc/82/81/31/1069828131.db2.gz OEOZUAHTYWQVCC-FREGXXQWSA-N 2 2 532.725 5.809 50 10 KKCALP COCCC[NH+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729914 1069828148 /nfs/dbraw/zinc/82/81/48/1069828148.db2.gz OEOZUAHTYWQVCC-FREGXXQWSA-N 2 2 532.725 5.809 50 10 KKCALP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c2n1 ZINC000003882897 552421979 /nfs/dbraw/zinc/42/19/79/552421979.db2.gz DJUFPMUQJKWIJB-UHFFFAOYSA-N 3 2 518.061 6.086 50 10 world KKCALP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@H](CC(C)C)[N@H+](C)CC3)[C@H](CC(C)C)[NH+](C)CC2 ZINC000245238952 572212741 /nfs/dbraw/zinc/21/27/41/572212741.db2.gz CVJITLJMPNQSDF-ZEQRLZLVSA-N 2 2 554.728 6.277 50 10 KKCALP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@H](CC(C)C)[N@@H+](C)CC3)[C@H](CC(C)C)[NH+](C)CC2 ZINC000245238952 572212744 /nfs/dbraw/zinc/21/27/44/572212744.db2.gz CVJITLJMPNQSDF-ZEQRLZLVSA-N 2 2 554.728 6.277 50 10 KKCALP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@H](CC(C)C)[NH+](C)CC3)[C@H](CC(C)C)[N@@H+](C)CC2 ZINC000245238952 572212748 /nfs/dbraw/zinc/21/27/48/572212748.db2.gz CVJITLJMPNQSDF-ZEQRLZLVSA-N 2 2 554.728 6.277 50 10 KKCALP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@H](CC(C)C)[NH+](C)CC3)[C@H](CC(C)C)[N@H+](C)CC2 ZINC000245238952 572212750 /nfs/dbraw/zinc/21/27/50/572212750.db2.gz CVJITLJMPNQSDF-ZEQRLZLVSA-N 2 2 554.728 6.277 50 10 KKCALP Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1CCCC[NH+]1C(C)=CC(=Cc2sc3ccc4ccccc4c3[n+]2C)C=C1C ZINC000150507617 571519315 /nfs/dbraw/zinc/51/93/15/571519315.db2.gz JGXBMDSRSNOUMP-UHFFFAOYSA-N 3 2 692.998 10.565 50 10 KKCALP CC1=CN(c2cccc(N3C=C(C)C4=S3N(c3ccccc3)[NH+]=C4C)c2)S2=C1C(C)=[NH+]N2c1ccccc1 ZINC000008448157 553055843 /nfs/dbraw/zinc/05/58/43/553055843.db2.gz ZFIQCLJFCWRLPO-UHFFFAOYSA-N 2 2 536.730 7.469 50 10 KKCALP Cc1cc(C[NH+](Cc2ccccn2)Cc2ccccn2)c(O)c(C[NH+](Cc2ccccn2)Cc2ccccn2)c1 ZINC000036415342 554224647 /nfs/dbraw/zinc/22/46/47/554224647.db2.gz SAJIFZPINIDYBV-UHFFFAOYSA-N 2 2 530.676 5.685 50 10 KKCALP C[NH+](C)c1ccc(Nc2cc(N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000053254729 554330453 /nfs/dbraw/zinc/33/04/53/554330453.db2.gz GSXPYJNOHSQBJB-UHFFFAOYSA-N 2 2 594.115 6.703 50 10 KKCALP CCc1cc(-c2nn(C[NH+]3CCCCC3)cc2-c2nc3ccccc3n2C)c(O)c(C[NH+]2CCCCC2)c1O ZINC000004397948 552458783 /nfs/dbraw/zinc/45/87/83/552458783.db2.gz PAEDNYDLGOWZIO-UHFFFAOYSA-N 2 2 528.701 5.507 50 10 KKCALP COC(=O)CC[C@H]1C[N@H+](Cc2c(O)ccc3ccccc32)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102712758 555017300 /nfs/dbraw/zinc/01/73/00/555017300.db2.gz CESIGJNZFMDTNX-NEKDWFFYSA-N 2 2 555.641 5.530 50 10 KKCALP COC(=O)CC[C@H]1C[N@@H+](Cc2c(O)ccc3ccccc32)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102712758 555017301 /nfs/dbraw/zinc/01/73/01/555017301.db2.gz CESIGJNZFMDTNX-NEKDWFFYSA-N 2 2 555.641 5.530 50 10 KKCALP C[NH+](C)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3[nH+]c3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000027519870 553826668 /nfs/dbraw/zinc/82/66/68/553826668.db2.gz RKPYSYRMIXRZJT-UHFFFAOYSA-N 4 2 593.776 6.046 50 10 in-vitro KKCALP COCC[N@@H+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729818 1069829590 /nfs/dbraw/zinc/82/95/90/1069829590.db2.gz KJMLANPYRLEICF-ABYGYWHVSA-N 2 2 518.698 5.419 50 10 KKCALP COCC[N@H+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729818 1069829615 /nfs/dbraw/zinc/82/96/15/1069829615.db2.gz KJMLANPYRLEICF-ABYGYWHVSA-N 2 2 518.698 5.419 50 10 KKCALP COCC[NH+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729818 1069829639 /nfs/dbraw/zinc/82/96/39/1069829639.db2.gz KJMLANPYRLEICF-ABYGYWHVSA-N 2 2 518.698 5.419 50 10 KKCALP COCC[N@@H+](Cc1c(C)cc2oc(=O)c(Cc3ccccc3)c(C)c2c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731808 1069834823 /nfs/dbraw/zinc/83/48/23/1069834823.db2.gz KYAGWBTWNCTHTG-LBNVMWSVSA-N 2 2 518.698 5.419 50 10 KKCALP COCC[N@H+](Cc1c(C)cc2oc(=O)c(Cc3ccccc3)c(C)c2c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731808 1069834850 /nfs/dbraw/zinc/83/48/50/1069834850.db2.gz KYAGWBTWNCTHTG-LBNVMWSVSA-N 2 2 518.698 5.419 50 10 KKCALP COCC[NH+](Cc1c(C)cc2oc(=O)c(Cc3ccccc3)c(C)c2c1O)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524731808 1069834882 /nfs/dbraw/zinc/83/48/82/1069834882.db2.gz KYAGWBTWNCTHTG-LBNVMWSVSA-N 2 2 518.698 5.419 50 10 KKCALP COCC[NH+](Cc1c(C)cc2oc(=O)c(Cc3ccccc3)c(C)c2c1O)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524731808 1069834909 /nfs/dbraw/zinc/83/49/09/1069834909.db2.gz KYAGWBTWNCTHTG-LBNVMWSVSA-N 2 2 518.698 5.419 50 10 KKCALP C[NH+](C)c1ccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741834 552412833 /nfs/dbraw/zinc/41/28/33/552412833.db2.gz LWINAZQLHUXHJV-UHFFFAOYSA-N 2 2 521.665 6.304 50 10 KKCALP