smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)C[n+]3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005731923 552507922 /nfs/dbraw/zinc/50/79/22/552507922.db2.gz KXUOHLZMIKUHDO-VIIGGRGYSA-N 1 0 534.541 2.948 40 30 KFEBRO COc1cc([C@H]2c3cc4c(cc3[C@H](OC(=O)C[n+]3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005731925 552507900 /nfs/dbraw/zinc/50/79/00/552507900.db2.gz KXUOHLZMIKUHDO-UFZSTKPESA-N 1 0 534.541 2.948 40 30 KFEBRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)C[n+]3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005731926 552507907 /nfs/dbraw/zinc/50/79/07/552507907.db2.gz KXUOHLZMIKUHDO-DWJNZRAMSA-N 1 0 534.541 2.948 40 30 KFEBRO COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)C[n+]3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005731927 552507843 /nfs/dbraw/zinc/50/78/43/552507843.db2.gz KXUOHLZMIKUHDO-HNDFRXHXSA-N 1 0 534.541 2.948 40 30 KFEBRO COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2 ZINC000008964512 553194513 /nfs/dbraw/zinc/19/45/13/553194513.db2.gz BQRIAQVUYDYWNH-HSGLFRJESA-O 1 0 513.578 2.626 40 30 KFEBRO COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2 ZINC000012660682 553411897 /nfs/dbraw/zinc/41/18/97/553411897.db2.gz BQRIAQVUYDYWNH-VOTTXDMFSA-O 1 0 513.578 2.626 40 30 KFEBRO COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH]c(N2CC[NH+](C)CC2)n1 ZINC000014921274 553521455 /nfs/dbraw/zinc/52/14/55/553521455.db2.gz IBVBGTURZGBWRZ-OEAKJJBVSA-N 1 0 508.499 2.638 40 30 KFEBRO Cc1ccc(Cc2n[n+](CC(=O)Nc3ccccc3)c(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1 ZINC000027546153 1059784167 /nfs/dbraw/zinc/78/41/67/1059784167.db2.gz NXDHDOLVGFCXJJ-UHFFFAOYSA-O 1 0 515.619 2.513 40 30 KFEBRO CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000029393046 553844692 /nfs/dbraw/zinc/84/46/92/553844692.db2.gz WIANJQKJPHTSBO-AWCRTANDSA-N 1 0 674.759 2.750 40 30 KFEBRO C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000059489993 554398677 /nfs/dbraw/zinc/39/86/77/554398677.db2.gz GVEQPWMVWPQIGH-UHFFFAOYSA-N 1 0 517.568 2.507 40 30 KFEBRO CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C ZINC000060183197 554502513 /nfs/dbraw/zinc/50/25/13/554502513.db2.gz IUPCWCLVECYZRV-AYBGKNAPSA-N 1 0 581.747 2.670 40 30 KFEBRO CCCCCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095740170 553711648 /nfs/dbraw/zinc/71/16/48/553711648.db2.gz MFUJRSZQSMPGLX-AHWHJIRKSA-N 1 0 669.724 2.913 40 30 KFEBRO CCCCCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095740172 553711630 /nfs/dbraw/zinc/71/16/30/553711630.db2.gz MFUJRSZQSMPGLX-JRGONAMDSA-N 1 0 669.724 2.913 40 30 KFEBRO CCCCCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095740174 553711641 /nfs/dbraw/zinc/71/16/41/553711641.db2.gz MFUJRSZQSMPGLX-KOPDVYPHSA-N 1 0 669.724 2.913 40 30 KFEBRO CCCCCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095740176 553711646 /nfs/dbraw/zinc/71/16/46/553711646.db2.gz MFUJRSZQSMPGLX-OSPAXUCYSA-N 1 0 669.724 2.913 40 30 KFEBRO CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C ZINC000101056548 554569755 /nfs/dbraw/zinc/56/97/55/554569755.db2.gz IUPCWCLVECYZRV-OSQYBZOUSA-N 1 0 581.747 2.670 40 30 KFEBRO 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 571372281 /nfs/dbraw/zinc/37/22/81/571372281.db2.gz LFUNYVOCOLLFAW-MMYWBCBESA-N 1 0 566.618 2.852 40 30 KFEBRO COc1cc2c(cc1OC)C[N@H+](CCCCNC(=O)c1cc(C)ccc1OCCOS(C)(=O)=O)CC2 ZINC000117430735 1059789352 /nfs/dbraw/zinc/78/93/52/1059789352.db2.gz KTTCLOUATPWTNB-UHFFFAOYSA-N 1 0 520.648 2.936 40 30 KFEBRO CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)C1 ZINC000150401632 571478394 /nfs/dbraw/zinc/47/83/94/571478394.db2.gz ZGUUTUPRYSJBTJ-XRDWFJMKSA-N 1 0 658.738 2.920 40 30 KFEBRO CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)C1 ZINC000150401638 571478361 /nfs/dbraw/zinc/47/83/61/571478361.db2.gz ZGUUTUPRYSJBTJ-KLHGDHNKSA-N 1 0 658.738 2.920 40 30 KFEBRO COC(=O)c1cc(C(=O)OC)c(C/C(=N\NC(N)=S)C(=O)Nc2c(C)cccc2C)nc1C/C(=N\c1c(C)cccc1C)NNC(N)=S ZINC000150441223 571498386 /nfs/dbraw/zinc/49/83/86/571498386.db2.gz ZMTMAUUNSNEEDT-RQXXSLPSSA-N 1 0 691.840 2.869 40 30 KFEBRO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)C(C)C)ccc12 ZINC000161521459 571531000 /nfs/dbraw/zinc/53/10/00/571531000.db2.gz QBDRNGBZKAOZHF-LBRLCBGXSA-N 1 0 681.794 2.760 40 30 KFEBRO CC(C)[C@H](C(=O)N(OC(=O)[C@@H]1CCC(=O)N1)[C@@H](CC[C@@H]([NH3+])Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O ZINC000226438726 572137797 /nfs/dbraw/zinc/13/77/97/572137797.db2.gz KYLQUODANUHVAO-UYIZUTNXSA-N 1 0 577.726 2.953 40 30 KFEBRO CC(C)[C@@H](C(=O)N(OC(=O)[C@H]1CCC(=O)N1)[C@@H](CC[C@@H]([NH3+])Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O ZINC000226438733 572137776 /nfs/dbraw/zinc/13/77/76/572137776.db2.gz KYLQUODANUHVAO-LEZVCQOQSA-N 1 0 577.726 2.953 40 30 KFEBRO CC(C)[C@H](C(=O)N(OC(=O)[C@H]1CCC(=O)N1)[C@@H](CC[C@@H]([NH3+])Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O ZINC000226438737 572137604 /nfs/dbraw/zinc/13/76/04/572137604.db2.gz KYLQUODANUHVAO-LLNGEMMXSA-N 1 0 577.726 2.953 40 30 KFEBRO CC(C)[C@H](C(=O)N(OC(=O)[C@@H]1CCC(=O)N1)[C@H](CC[C@@H]([NH3+])Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O ZINC000245205012 1059457572 /nfs/dbraw/zinc/45/75/72/1059457572.db2.gz KYLQUODANUHVAO-CITHKVLSSA-N 1 0 577.726 2.953 40 30 KFEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(CC)CC)cc1O ZINC000408939728 1059002435 /nfs/dbraw/zinc/00/24/35/1059002435.db2.gz BNKVHRSIEACXCQ-IGSAFADJSA-N 1 0 555.632 2.759 40 30 KFEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000408952898 1059597562 /nfs/dbraw/zinc/59/75/62/1059597562.db2.gz OGWPMJJDFUPNSA-CXEJKDRBSA-N 1 0 610.668 2.925 40 30 KFEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000408952901 1059025334 /nfs/dbraw/zinc/02/53/34/1059025334.db2.gz OGWPMJJDFUPNSA-DTGKKMCQSA-N 1 0 610.668 2.925 40 30 KFEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000408952903 1059025490 /nfs/dbraw/zinc/02/54/90/1059025490.db2.gz OGWPMJJDFUPNSA-IFPDJJBRSA-N 1 0 610.668 2.925 40 30 KFEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000408952904 1059597719 /nfs/dbraw/zinc/59/77/19/1059597719.db2.gz OGWPMJJDFUPNSA-LEHBDLCNSA-N 1 0 610.668 2.925 40 30 KFEBRO CC1=C([S+]=C2C[C@@H](C(=O)N(C)C)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC001560408762 1059781214 /nfs/dbraw/zinc/78/12/14/1059781214.db2.gz GMHHFFDDVGNNSY-DNKHPXJPSA-O 1 0 696.715 2.996 40 30 KFEBRO CC1=C([S+]=C2C[C@@H](C(=O)N(C)C)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC001560408766 1059781167 /nfs/dbraw/zinc/78/11/67/1059781167.db2.gz GMHHFFDDVGNNSY-INLQKTOSSA-O 1 0 696.715 2.996 40 30 KFEBRO