smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C(=O)N2CC[NH+](CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccc([N+](=O)[O-])c1 ZINC000013796716 561730073 /nfs/dbraw/zinc/73/00/73/561730073.db2.gz DNAOYEMCAUQUJY-UHFFFAOYSA-N 1 2 523.542 2.969 1 5 KFBFLO C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3SCc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H]1O ZINC000026730520 561816680 /nfs/dbraw/zinc/81/66/80/561816680.db2.gz ZIHSWCUDGBRTCF-POFSUORWSA-N 1 2 528.328 2.876 1 5 KFBFLO CC[N+](CC)(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[P@](=O)([O-])O ZINC000027891168 561889832 /nfs/dbraw/zinc/88/98/32/561889832.db2.gz NPHTVZMGDLIRQS-JIMJEQGWSA-P 1 2 634.752 2.837 1 5 KFBFLO CC[N+](CC)(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)([O-])O ZINC000027891168 561889831 /nfs/dbraw/zinc/88/98/31/561889831.db2.gz NPHTVZMGDLIRQS-JIMJEQGWSA-P 1 2 634.752 2.837 1 5 KFBFLO O=c1c2ccc3c4ccc5c(=O)n(CC[NH+]6CCOCC6)c(=O)c6ccc(c7ccc(c(=O)n1CCN1CCOCC1)c2c37)c4c56 ZINC000028126527 561904892 /nfs/dbraw/zinc/90/48/92/561904892.db2.gz ZHFBTSZCGOZXQU-UHFFFAOYSA-N 1 2 616.674 2.627 1 5 KFBFLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O ZINC000029054791 561994823 /nfs/dbraw/zinc/99/48/23/561994823.db2.gz DEEUUUMDFVKZNT-OAQYLSRUSA-N 1 2 552.595 2.607 1 5 KFBFLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O ZINC000029054791 561994822 /nfs/dbraw/zinc/99/48/22/561994822.db2.gz DEEUUUMDFVKZNT-OAQYLSRUSA-N 1 2 552.595 2.607 1 5 KFBFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O ZINC000029054795 561994833 /nfs/dbraw/zinc/99/48/33/561994833.db2.gz DEEUUUMDFVKZNT-NRFANRHFSA-N 1 2 552.595 2.607 1 5 KFBFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O ZINC000029054795 561994831 /nfs/dbraw/zinc/99/48/31/561994831.db2.gz DEEUUUMDFVKZNT-NRFANRHFSA-N 1 2 552.595 2.607 1 5 KFBFLO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3csnn3)CC2)n1C ZINC000049067904 562664002 /nfs/dbraw/zinc/66/40/02/562664002.db2.gz HMORZQVSLPKIQO-UHFFFAOYSA-N 1 2 521.607 2.963 1 5 KFBFLO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3ccnnc3)CC2)n1C ZINC000049069817 562664109 /nfs/dbraw/zinc/66/41/09/562664109.db2.gz NZAKJLXLGGYYCX-UHFFFAOYSA-N 1 2 515.578 2.902 1 5 KFBFLO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3cnccn3)CC2)n1C ZINC000049072367 562664190 /nfs/dbraw/zinc/66/41/90/562664190.db2.gz UMUUWNFRPISCHD-UHFFFAOYSA-N 1 2 515.578 2.902 1 5 KFBFLO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3ncccn3)CC2)n1C ZINC000049114459 562664678 /nfs/dbraw/zinc/66/46/78/562664678.db2.gz FIEIFHHLDXAEPL-UHFFFAOYSA-N 1 2 515.578 2.902 1 5 KFBFLO O=C(NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1ccc([N+](=O)[O-])o1 ZINC000049695293 562670335 /nfs/dbraw/zinc/67/03/35/562670335.db2.gz DQZWXGIIFBFCOS-KRWDZBQOSA-N 1 2 558.479 2.906 1 5 KFBFLO COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2cc1OC ZINC000049784910 562683828 /nfs/dbraw/zinc/68/38/28/562683828.db2.gz STMNDOWKMZYOFX-UHFFFAOYSA-N 1 2 541.582 2.887 1 5 KFBFLO O=[N+]([O-])c1ccccc1Cn1cc(C[N@H+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064415707 562705012 /nfs/dbraw/zinc/70/50/12/562705012.db2.gz PCDGCWPABISKQY-XMMPIXPASA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccccc1Cn1cc(C[N@@H+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064415707 562705011 /nfs/dbraw/zinc/70/50/11/562705011.db2.gz PCDGCWPABISKQY-XMMPIXPASA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccccc1Cn1cc(C[N@H+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064415708 562705016 /nfs/dbraw/zinc/70/50/16/562705016.db2.gz PCDGCWPABISKQY-DEOSSOPVSA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccccc1Cn1cc(C[N@@H+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064415708 562705015 /nfs/dbraw/zinc/70/50/15/562705015.db2.gz PCDGCWPABISKQY-DEOSSOPVSA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccc(Cn2cc(C[N@H+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 ZINC000064415769 562705032 /nfs/dbraw/zinc/70/50/32/562705032.db2.gz UJDPQXYCVDOMBI-XMMPIXPASA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccc(Cn2cc(C[N@@H+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 ZINC000064415769 562705031 /nfs/dbraw/zinc/70/50/31/562705031.db2.gz UJDPQXYCVDOMBI-XMMPIXPASA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccc(Cn2cc(C[N@H+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 ZINC000064415770 562705022 /nfs/dbraw/zinc/70/50/22/562705022.db2.gz UJDPQXYCVDOMBI-DEOSSOPVSA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1ccc(Cn2cc(C[N@@H+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 ZINC000064415770 562705021 /nfs/dbraw/zinc/70/50/21/562705021.db2.gz UJDPQXYCVDOMBI-DEOSSOPVSA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1cccc(Cn2cc(C[N@H+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 ZINC000064416841 562705080 /nfs/dbraw/zinc/70/50/80/562705080.db2.gz XKDCRHMUZNODFO-XMMPIXPASA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1cccc(Cn2cc(C[N@@H+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 ZINC000064416841 562705079 /nfs/dbraw/zinc/70/50/79/562705079.db2.gz XKDCRHMUZNODFO-XMMPIXPASA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1cccc(Cn2cc(C[N@H+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 ZINC000064416845 562705092 /nfs/dbraw/zinc/70/50/92/562705092.db2.gz XKDCRHMUZNODFO-DEOSSOPVSA-N 1 2 510.505 2.657 1 5 KFBFLO O=[N+]([O-])c1cccc(Cn2cc(C[N@@H+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 ZINC000064416845 562705091 /nfs/dbraw/zinc/70/50/91/562705091.db2.gz XKDCRHMUZNODFO-DEOSSOPVSA-N 1 2 510.505 2.657 1 5 KFBFLO