smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000016020777 553550944 /nfs/dbraw/zinc/55/09/44/553550944.db2.gz WDALTZNCUKCDTI-ZTUYAXTRSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808480 554009380 /nfs/dbraw/zinc/00/93/80/554009380.db2.gz JRXNTGVUXRNFSS-BCAGLNGWSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808482 554009484 /nfs/dbraw/zinc/00/94/84/554009484.db2.gz JRXNTGVUXRNFSS-MHBFXTRMSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808484 554009542 /nfs/dbraw/zinc/00/95/42/554009542.db2.gz JRXNTGVUXRNFSS-IIFRUBFJSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1cccc2c1NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851861 554084090 /nfs/dbraw/zinc/08/40/90/554084090.db2.gz DMEQTYUXDWUOIK-WVVZPGRZSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1cccc2c1NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851862 554084016 /nfs/dbraw/zinc/08/40/16/554084016.db2.gz DMEQTYUXDWUOIK-AWTHXPCVSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1cccc2c1NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851863 554084041 /nfs/dbraw/zinc/08/40/41/554084041.db2.gz DMEQTYUXDWUOIK-NUVJPRFLSA-N 1 0 508.534 3.918 40 5 KHBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857256 554305550 /nfs/dbraw/zinc/30/55/50/554305550.db2.gz KYZJZBDFQGTPED-UHFFFAOYSA-N 1 0 508.600 3.702 40 5 KHBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857257 554305528 /nfs/dbraw/zinc/30/55/28/554305528.db2.gz WBUINDQBWRNGBK-UHFFFAOYSA-N 1 0 508.600 3.702 40 5 KHBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000057313714 554354331 /nfs/dbraw/zinc/35/43/31/554354331.db2.gz JZJJKSLUXRGKRT-UHFFFAOYSA-N 1 0 523.571 3.520 40 5 KHBBRO Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000059606852 554410143 /nfs/dbraw/zinc/41/01/43/554410143.db2.gz UIGNQECXSFGNAM-UHFFFAOYSA-N 1 0 528.201 3.855 40 5 KHBBRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000064019331 554510283 /nfs/dbraw/zinc/51/02/83/554510283.db2.gz WDALTZNCUKCDTI-MVJSRWOSSA-N 1 0 508.534 3.918 40 5 KHBBRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000100087933 554209755 /nfs/dbraw/zinc/20/97/55/554209755.db2.gz RGLBHMDNRALWQQ-UHFFFAOYSA-N 1 0 553.081 3.999 40 5 KHBBRO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099366 554881216 /nfs/dbraw/zinc/88/12/16/554881216.db2.gz YTNAWUIALDLEOA-FTJBHMTQSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099372 554881182 /nfs/dbraw/zinc/88/11/82/554881182.db2.gz YTNAWUIALDLEOA-UIOOFZCWSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099376 554881197 /nfs/dbraw/zinc/88/11/97/554881197.db2.gz YTNAWUIALDLEOA-CLJLJLNGSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099380 554881207 /nfs/dbraw/zinc/88/12/07/554881207.db2.gz YTNAWUIALDLEOA-IZZNHLLZSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244380 554903396 /nfs/dbraw/zinc/90/33/96/554903396.db2.gz FXGUWANYFSWDBT-FTJBHMTQSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244386 554903467 /nfs/dbraw/zinc/90/34/67/554903467.db2.gz FXGUWANYFSWDBT-UIOOFZCWSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244389 554903377 /nfs/dbraw/zinc/90/33/77/554903377.db2.gz FXGUWANYFSWDBT-CLJLJLNGSA-N 1 0 541.608 3.708 40 5 KHBBRO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244393 554903370 /nfs/dbraw/zinc/90/33/70/554903370.db2.gz FXGUWANYFSWDBT-IZZNHLLZSA-N 1 0 541.608 3.708 40 5 KHBBRO Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000102765784 555055042 /nfs/dbraw/zinc/05/50/42/555055042.db2.gz JRXNTGVUXRNFSS-SAYYPRSJSA-N 1 0 508.534 3.918 40 5 KHBBRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000102765788 555055032 /nfs/dbraw/zinc/05/50/32/555055032.db2.gz JRXNTGVUXRNFSS-STJBOXKPSA-N 1 0 508.534 3.918 40 5 KHBBRO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 ZINC000103555817 555445866 /nfs/dbraw/zinc/44/58/66/555445866.db2.gz FBISLLCKZFNMJC-ASDGIDEWSA-N 1 0 523.501 3.717 40 5 KHBBRO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000103555825 555445797 /nfs/dbraw/zinc/44/57/97/555445797.db2.gz FBISLLCKZFNMJC-QEGGNFSNSA-N 1 0 523.501 3.717 40 5 KHBBRO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000103872406 571368282 /nfs/dbraw/zinc/36/82/82/571368282.db2.gz MVRFQLHSZBCHKP-CXIOKZBNSA-N 1 0 501.326 3.641 40 5 KHBBRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105318462 571400914 /nfs/dbraw/zinc/40/09/14/571400914.db2.gz YDYXARWLQJKTRL-UHFFFAOYSA-N 1 0 560.680 3.880 40 5 KHBBRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112243043 571435392 /nfs/dbraw/zinc/43/53/92/571435392.db2.gz JUSSYQNJGWHOSJ-UHFFFAOYSA-N 1 0 560.680 3.880 40 5 KHBBRO Cc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c2nc3c(C(=O)NCCN4CCN(c5ccccc5)CC4)c(N)c(=O)c(C)c-3oc12 ZINC000150384985 571468412 /nfs/dbraw/zinc/46/84/12/571468412.db2.gz KECMICZSONPIAB-UHFFFAOYSA-N 1 0 702.860 3.596 40 5 KHBBRO CN1C(=O)N(C)C(=O)C(Cc2c3ccccc3cc3ccccc32)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217378399 1066513627 /nfs/dbraw/zinc/51/36/27/1066513627.db2.gz WWIQZLAKAUJEOA-XUZZJYLKSA-N 1 0 548.643 3.853 40 5 KHBBRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224531326 571567735 /nfs/dbraw/zinc/56/77/35/571567735.db2.gz ZXJIZDLOADURDP-QHCPKHFHSA-N 1 0 502.637 3.750 40 5 KHBBRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224531376 571567685 /nfs/dbraw/zinc/56/76/85/571567685.db2.gz ZXJIZDLOADURDP-HSZRJFAPSA-N 1 0 502.637 3.750 40 5 KHBBRO Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000224532762 571568085 /nfs/dbraw/zinc/56/80/85/571568085.db2.gz PYOQZJUDPAJUEY-UHFFFAOYSA-N 1 0 502.637 3.752 40 5 KHBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224595303 571582779 /nfs/dbraw/zinc/58/27/79/571582779.db2.gz SVLZETACTGLASB-UHFFFAOYSA-N 1 0 508.600 3.702 40 5 KHBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224595383 571582762 /nfs/dbraw/zinc/58/27/62/571582762.db2.gz POSSNOHOWNUYAM-UHFFFAOYSA-N 1 0 508.600 3.702 40 5 KHBBRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224692321 571605510 /nfs/dbraw/zinc/60/55/10/571605510.db2.gz QPVIAQNHDAANSU-QHCPKHFHSA-N 1 0 502.637 3.750 40 5 KHBBRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224692368 571605563 /nfs/dbraw/zinc/60/55/63/571605563.db2.gz QPVIAQNHDAANSU-HSZRJFAPSA-N 1 0 502.637 3.750 40 5 KHBBRO Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224693687 571605835 /nfs/dbraw/zinc/60/58/35/571605835.db2.gz RXPRHNDGJRDJNO-UHFFFAOYSA-N 1 0 502.637 3.752 40 5 KHBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224761589 571614759 /nfs/dbraw/zinc/61/47/59/571614759.db2.gz HKCCJEINVMQCOU-UHFFFAOYSA-N 1 0 508.600 3.702 40 5 KHBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224761657 571614743 /nfs/dbraw/zinc/61/47/43/571614743.db2.gz LNJHFQUYDUJJDN-UHFFFAOYSA-N 1 0 508.600 3.702 40 5 KHBBRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224846319 571622731 /nfs/dbraw/zinc/62/27/31/571622731.db2.gz YUBWESUOKSOATH-QHCPKHFHSA-N 1 0 502.637 3.750 40 5 KHBBRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224846365 571622719 /nfs/dbraw/zinc/62/27/19/571622719.db2.gz YUBWESUOKSOATH-HSZRJFAPSA-N 1 0 502.637 3.750 40 5 KHBBRO Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224847599 571622768 /nfs/dbraw/zinc/62/27/68/571622768.db2.gz GFZDWKDYYRXDDM-UHFFFAOYSA-N 1 0 502.637 3.752 40 5 KHBBRO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1 ZINC000329070050 572151934 /nfs/dbraw/zinc/15/19/34/572151934.db2.gz ZDTJFSUNZPDAMO-UHFFFAOYSA-N 1 0 506.485 3.910 40 5 KHBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000408576216 572261163 /nfs/dbraw/zinc/26/11/63/572261163.db2.gz WEABUSTVNILCQB-UHFFFAOYSA-N 1 0 523.571 3.520 40 5 KHBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000408626091 572283683 /nfs/dbraw/zinc/28/36/83/572283683.db2.gz LQYQGSXIGSNXGF-JXMROGBWSA-N 1 0 520.611 3.648 40 5 KHBBRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000408715074 1066552336 /nfs/dbraw/zinc/55/23/36/1066552336.db2.gz MHTXOPQPFJSLTD-UHFFFAOYSA-N 1 0 539.054 3.753 40 5 KHBBRO CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C5CC[NH+](C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408954500 1066636724 /nfs/dbraw/zinc/63/67/24/1066636724.db2.gz XHTRTTZTCUEHCD-PCLOCDPPSA-N 1 0 606.701 3.533 40 5 KHBBRO CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C5CC[NH+](C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408954501 1066636638 /nfs/dbraw/zinc/63/66/38/1066636638.db2.gz XHTRTTZTCUEHCD-TXSSFMROSA-N 1 0 606.701 3.533 40 5 KHBBRO CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(C4CC[NH+](C)CC4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409036819 1066673663 /nfs/dbraw/zinc/67/36/63/1066673663.db2.gz BRIJSPFCFRMRJC-FCYPAOMHSA-N 1 0 546.649 3.516 40 5 KHBBRO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(C4CC[NH+](C)CC4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409036822 1066673720 /nfs/dbraw/zinc/67/37/20/1066673720.db2.gz BRIJSPFCFRMRJC-KDSDTBODSA-N 1 0 546.649 3.516 40 5 KHBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409094514 1066716799 /nfs/dbraw/zinc/71/67/99/1066716799.db2.gz FKROAOAMRUYLRD-GARKAJJMSA-N 1 0 654.793 3.925 40 5 KHBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409094517 1066716712 /nfs/dbraw/zinc/71/67/12/1066716712.db2.gz FKROAOAMRUYLRD-GRPHBVMCSA-N 1 0 654.793 3.925 40 5 KHBBRO