smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319378 554726885 /nfs/dbraw/zinc/72/68/85/554726885.db2.gz KYISBRJYIOPAAS-JVZWFSMOSA-N 1 1 510.682 2.967 40 30 KFEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319380 554726989 /nfs/dbraw/zinc/72/69/89/554726989.db2.gz KYISBRJYIOPAAS-YNNLNTILSA-N 1 1 510.682 2.967 40 30 KFEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319383 554726896 /nfs/dbraw/zinc/72/68/96/554726896.db2.gz KYISBRJYIOPAAS-JGLUGSORSA-N 1 1 510.682 2.967 40 30 KFEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319387 554726971 /nfs/dbraw/zinc/72/69/71/554726971.db2.gz KYISBRJYIOPAAS-PTLTXODJSA-N 1 1 510.682 2.967 40 30 KFEBMO CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2-c2cccc(C)c2C)CC1 ZINC000102964016 555179958 /nfs/dbraw/zinc/17/99/58/555179958.db2.gz YKGKGZDAFABOAD-HGHSSCRXSA-N 1 1 597.535 2.660 40 30 KFEBMO CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)C1 ZINC000103764055 555472504 /nfs/dbraw/zinc/47/25/04/555472504.db2.gz BAATXVLIRIRYKG-LBGKPPMZSA-N 1 1 630.728 2.970 40 30 KFEBMO CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)C1 ZINC000103764058 555472404 /nfs/dbraw/zinc/47/24/04/555472404.db2.gz BAATXVLIRIRYKG-JCJHSNGYSA-N 1 1 630.728 2.970 40 30 KFEBMO COc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4ccc(OC)c(C[N@H+]5C[C@H]6C[C@@H](C5)c5cccc(=O)n5C6)c4)c3=O)c2c1 ZINC000104075238 571372282 /nfs/dbraw/zinc/37/22/82/571372282.db2.gz LFUNYVOCOLLFAW-MMYWBCBESA-N 1 1 566.618 2.852 40 30 KFEBMO COc1cc2c(cc1OC)C[N@@H+](CCCCNC(=O)c1cc(C)ccc1OCCOS(C)(=O)=O)CC2 ZINC000117430735 1059789387 /nfs/dbraw/zinc/78/93/87/1059789387.db2.gz KTTCLOUATPWTNB-UHFFFAOYSA-N 1 1 520.648 2.936 40 30 KFEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N(CC)CC ZINC000408938463 1059595738 /nfs/dbraw/zinc/59/57/38/1059595738.db2.gz ALKWCLVLIRVVOW-IGSAFADJSA-N 1 1 584.630 2.962 40 30 KFEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N(CC)CC ZINC000408938464 1059595700 /nfs/dbraw/zinc/59/57/00/1059595700.db2.gz ALKWCLVLIRVVOW-MLPXVHMNSA-N 1 1 584.630 2.962 40 30 KFEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N(CC)CC ZINC000408938465 1059595833 /nfs/dbraw/zinc/59/58/33/1059595833.db2.gz ALKWCLVLIRVVOW-SVRGBRSRSA-N 1 1 584.630 2.962 40 30 KFEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N(CC)CC ZINC000408938466 1059021712 /nfs/dbraw/zinc/02/17/12/1059021712.db2.gz ALKWCLVLIRVVOW-WOEPFXTOSA-N 1 1 584.630 2.962 40 30 KFEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1O ZINC000408939728 1059002457 /nfs/dbraw/zinc/00/24/57/1059002457.db2.gz BNKVHRSIEACXCQ-IGSAFADJSA-N 1 1 555.632 2.759 40 30 KFEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1O ZINC000408939732 1059595227 /nfs/dbraw/zinc/59/52/27/1059595227.db2.gz BNKVHRSIEACXCQ-MLPXVHMNSA-N 1 1 555.632 2.759 40 30 KFEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1O ZINC000408939735 1059595297 /nfs/dbraw/zinc/59/52/97/1059595297.db2.gz BNKVHRSIEACXCQ-SVRGBRSRSA-N 1 1 555.632 2.759 40 30 KFEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1O ZINC000408939737 1059020433 /nfs/dbraw/zinc/02/04/33/1059020433.db2.gz BNKVHRSIEACXCQ-WOEPFXTOSA-N 1 1 555.632 2.759 40 30 KFEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N2C[C@]3(C)C[N@@H+](C)C[C@](C)(C2)C3O)C[C@H]1C ZINC001547139760 1059775649 /nfs/dbraw/zinc/77/56/49/1059775649.db2.gz ZWWRAHBBCPPOBH-JKDKSEPBSA-N 1 1 505.011 2.798 40 30 KFEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N2C[C@]3(C)C[N@H+](C)C[C@](C)(C2)C3O)C[C@H]1C ZINC001547139760 1059775630 /nfs/dbraw/zinc/77/56/30/1059775630.db2.gz ZWWRAHBBCPPOBH-JKDKSEPBSA-N 1 1 505.011 2.798 40 30 KFEBMO C=CC(=O)N[C@H]1CCOCC1=NC1Nc2ccc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2C=[NH+]1 ZINC001560406064 1059780522 /nfs/dbraw/zinc/78/05/22/1059780522.db2.gz IQESUWUBINEVIW-INIZCTEOSA-N 1 1 502.378 2.617 40 30 KFEBMO