smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCCCn6cc[nH+]c6)ccc5n(c43)c(=O)c2c1OC ZINC000008791874 553147212 /nfs/dbraw/zinc/14/72/12/553147212.db2.gz RXCVVHXKUROAAH-KRWDZBQOSA-N 1 2 525.565 3.779 40 5 biogenic KHBBLO COc1ccc2c3nccc4c5cc(O[C@H](C)C(=O)NCCCn6cc[nH+]c6)ccc5n(c43)c(=O)c2c1OC ZINC000008791875 553147233 /nfs/dbraw/zinc/14/72/33/553147233.db2.gz RXCVVHXKUROAAH-QGZVFWFLSA-N 1 2 525.565 3.779 40 5 biogenic KHBBLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[N@@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000009242573 553226346 /nfs/dbraw/zinc/22/63/46/553226346.db2.gz FLDGCYRJHLDZTC-XPGKHFPBSA-N 1 2 509.518 3.997 40 5 KHBBLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[N@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000009242573 553226344 /nfs/dbraw/zinc/22/63/44/553226344.db2.gz FLDGCYRJHLDZTC-XPGKHFPBSA-N 1 2 509.518 3.997 40 5 KHBBLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009242575 553226305 /nfs/dbraw/zinc/22/63/05/553226305.db2.gz FLDGCYRJHLDZTC-POTDNYQPSA-N 1 2 509.518 3.997 40 5 KHBBLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009242575 553226304 /nfs/dbraw/zinc/22/63/04/553226304.db2.gz FLDGCYRJHLDZTC-POTDNYQPSA-N 1 2 509.518 3.997 40 5 KHBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccccc1)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000009312020 553239912 /nfs/dbraw/zinc/23/99/12/553239912.db2.gz APYOWEFPEDOEQV-NGSHPTGOSA-N 1 2 510.506 3.758 40 5 KHBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccccc1)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000009312020 553239909 /nfs/dbraw/zinc/23/99/09/553239909.db2.gz APYOWEFPEDOEQV-NGSHPTGOSA-N 1 2 510.506 3.758 40 5 KHBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccccc1 ZINC000009312022 553239955 /nfs/dbraw/zinc/23/99/55/553239955.db2.gz APYOWEFPEDOEQV-VPBXCIAMSA-N 1 2 510.506 3.758 40 5 KHBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccccc1 ZINC000009312022 553239952 /nfs/dbraw/zinc/23/99/52/553239952.db2.gz APYOWEFPEDOEQV-VPBXCIAMSA-N 1 2 510.506 3.758 40 5 KHBBLO 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]2CCC[N@H+]21 ZINC000009328070 553241751 /nfs/dbraw/zinc/24/17/51/553241751.db2.gz MVRFQLHSZBCHKP-OMGHFUJISA-N 1 2 501.326 3.641 40 5 KHBBLO 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]2CCC[N@@H+]21 ZINC000009328070 553241749 /nfs/dbraw/zinc/24/17/49/553241749.db2.gz MVRFQLHSZBCHKP-OMGHFUJISA-N 1 2 501.326 3.641 40 5 KHBBLO COc1ccc(NC(=O)C[N@@H+]2[C@@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c([N+](=O)[O-])c1 ZINC000012643997 553408714 /nfs/dbraw/zinc/40/87/14/553408714.db2.gz OBFRLEYNQGCOFW-JWEXTPOVSA-N 1 2 511.623 3.805 40 5 KHBBLO COc1ccc(NC(=O)C[N@H+]2[C@@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c([N+](=O)[O-])c1 ZINC000012643997 553408711 /nfs/dbraw/zinc/40/87/11/553408711.db2.gz OBFRLEYNQGCOFW-JWEXTPOVSA-N 1 2 511.623 3.805 40 5 KHBBLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015707204 553534484 /nfs/dbraw/zinc/53/44/84/553534484.db2.gz AFQXRRNTIIWTBU-FQEVSTJZSA-N 1 2 503.475 3.876 40 5 biogenic,in-vitro KHBBLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015707204 553534480 /nfs/dbraw/zinc/53/44/80/553534480.db2.gz AFQXRRNTIIWTBU-FQEVSTJZSA-N 1 2 503.475 3.876 40 5 biogenic,in-vitro KHBBLO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000034808480 554009393 /nfs/dbraw/zinc/00/93/93/554009393.db2.gz JRXNTGVUXRNFSS-BCAGLNGWSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808480 554009389 /nfs/dbraw/zinc/00/93/89/554009389.db2.gz JRXNTGVUXRNFSS-BCAGLNGWSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000034808482 554009494 /nfs/dbraw/zinc/00/94/94/554009494.db2.gz JRXNTGVUXRNFSS-MHBFXTRMSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808482 554009491 /nfs/dbraw/zinc/00/94/91/554009491.db2.gz JRXNTGVUXRNFSS-MHBFXTRMSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000034808484 554009551 /nfs/dbraw/zinc/00/95/51/554009551.db2.gz JRXNTGVUXRNFSS-IIFRUBFJSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808484 554009548 /nfs/dbraw/zinc/00/95/48/554009548.db2.gz JRXNTGVUXRNFSS-IIFRUBFJSA-N 1 2 508.534 3.918 40 5 KHBBLO 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]2CCC[N@H+]21 ZINC000035843258 554081985 /nfs/dbraw/zinc/08/19/85/554081985.db2.gz MVRFQLHSZBCHKP-SAQZZPNQSA-N 1 2 501.326 3.641 40 5 KHBBLO 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]2CCC[N@@H+]21 ZINC000035843258 554081979 /nfs/dbraw/zinc/08/19/79/554081979.db2.gz MVRFQLHSZBCHKP-SAQZZPNQSA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035843316 554082052 /nfs/dbraw/zinc/08/20/52/554082052.db2.gz YWNCDVPSHHKFET-PRHHBONVSA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843316 554082047 /nfs/dbraw/zinc/08/20/47/554082047.db2.gz YWNCDVPSHHKFET-PRHHBONVSA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1cccc2c1NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035851861 554084096 /nfs/dbraw/zinc/08/40/96/554084096.db2.gz DMEQTYUXDWUOIK-WVVZPGRZSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1cccc2c1NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851861 554084094 /nfs/dbraw/zinc/08/40/94/554084094.db2.gz DMEQTYUXDWUOIK-WVVZPGRZSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1cccc2c1NC(=O)[C@@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035851862 554084030 /nfs/dbraw/zinc/08/40/30/554084030.db2.gz DMEQTYUXDWUOIK-AWTHXPCVSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1cccc2c1NC(=O)[C@@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851862 554084026 /nfs/dbraw/zinc/08/40/26/554084026.db2.gz DMEQTYUXDWUOIK-AWTHXPCVSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1cccc2c1NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035851863 554084055 /nfs/dbraw/zinc/08/40/55/554084055.db2.gz DMEQTYUXDWUOIK-NUVJPRFLSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1cccc2c1NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851863 554084051 /nfs/dbraw/zinc/08/40/51/554084051.db2.gz DMEQTYUXDWUOIK-NUVJPRFLSA-N 1 2 508.534 3.918 40 5 KHBBLO O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(Nc3ccc(I)cc3)n2)cc1 ZINC000038143507 554265653 /nfs/dbraw/zinc/26/56/53/554265653.db2.gz GVUAFJVPRYMONJ-UHFFFAOYSA-N 1 2 562.372 3.616 40 5 KHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049885725 554326681 /nfs/dbraw/zinc/32/66/81/554326681.db2.gz JFQBHQHEJPOBSJ-CCXYNAMNSA-N 1 2 512.497 3.749 40 5 KHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049885725 554326678 /nfs/dbraw/zinc/32/66/78/554326678.db2.gz JFQBHQHEJPOBSJ-CCXYNAMNSA-N 1 2 512.497 3.749 40 5 KHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000049885727 554326625 /nfs/dbraw/zinc/32/66/25/554326625.db2.gz JFQBHQHEJPOBSJ-FDOTVTPFSA-N 1 2 512.497 3.749 40 5 KHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000049885727 554326622 /nfs/dbraw/zinc/32/66/22/554326622.db2.gz JFQBHQHEJPOBSJ-FDOTVTPFSA-N 1 2 512.497 3.749 40 5 KHBBLO COC(=O)C(C(=O)OC)c1cc(CC[NH+]2CCN(c3nsc4ccccc43)CC2)c(Cl)cc1[N+](=O)[O-] ZINC000097978475 1066883560 /nfs/dbraw/zinc/88/35/60/1066883560.db2.gz RJDGYKWERUPPEI-UHFFFAOYSA-N 1 2 533.006 3.652 40 5 KHBBLO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000102765784 555055048 /nfs/dbraw/zinc/05/50/48/555055048.db2.gz JRXNTGVUXRNFSS-SAYYPRSJSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000102765784 555055046 /nfs/dbraw/zinc/05/50/46/555055046.db2.gz JRXNTGVUXRNFSS-SAYYPRSJSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000102765788 555055037 /nfs/dbraw/zinc/05/50/37/555055037.db2.gz JRXNTGVUXRNFSS-STJBOXKPSA-N 1 2 508.534 3.918 40 5 KHBBLO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000102765788 555055036 /nfs/dbraw/zinc/05/50/36/555055036.db2.gz JRXNTGVUXRNFSS-STJBOXKPSA-N 1 2 508.534 3.918 40 5 KHBBLO 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=C[N@@H+]12 ZINC000103555817 555445877 /nfs/dbraw/zinc/44/58/77/555445877.db2.gz FBISLLCKZFNMJC-ASDGIDEWSA-N 1 2 523.501 3.717 40 5 KHBBLO 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=C[N@H+]12 ZINC000103555817 555445872 /nfs/dbraw/zinc/44/58/72/555445872.db2.gz FBISLLCKZFNMJC-ASDGIDEWSA-N 1 2 523.501 3.717 40 5 KHBBLO 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=C[N@@H+]12 ZINC000103555825 555445807 /nfs/dbraw/zinc/44/58/07/555445807.db2.gz FBISLLCKZFNMJC-QEGGNFSNSA-N 1 2 523.501 3.717 40 5 KHBBLO 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=C[N@H+]12 ZINC000103555825 555445801 /nfs/dbraw/zinc/44/58/01/555445801.db2.gz FBISLLCKZFNMJC-QEGGNFSNSA-N 1 2 523.501 3.717 40 5 KHBBLO 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]2CCC[N@H+]21 ZINC000103872406 571368286 /nfs/dbraw/zinc/36/82/86/571368286.db2.gz MVRFQLHSZBCHKP-CXIOKZBNSA-N 1 2 501.326 3.641 40 5 KHBBLO 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]2CCC[N@@H+]21 ZINC000103872406 571368284 /nfs/dbraw/zinc/36/82/84/571368284.db2.gz MVRFQLHSZBCHKP-CXIOKZBNSA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000104060220 571372063 /nfs/dbraw/zinc/37/20/63/571372063.db2.gz YWNCDVPSHHKFET-NWFVXXGESA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000104060220 571372062 /nfs/dbraw/zinc/37/20/62/571372062.db2.gz YWNCDVPSHHKFET-NWFVXXGESA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000104060225 571372017 /nfs/dbraw/zinc/37/20/17/571372017.db2.gz YWNCDVPSHHKFET-YTSMVRMISA-N 1 2 501.326 3.641 40 5 KHBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000104060225 571372015 /nfs/dbraw/zinc/37/20/15/571372015.db2.gz YWNCDVPSHHKFET-YTSMVRMISA-N 1 2 501.326 3.641 40 5 KHBBLO COc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000139704465 571453558 /nfs/dbraw/zinc/45/35/58/571453558.db2.gz UPGFGNXJFJYRJI-UHFFFAOYSA-N 1 2 535.582 3.609 40 5 KHBBLO COc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000215903665 571586930 /nfs/dbraw/zinc/58/69/30/571586930.db2.gz FXGMZVSAIIZMOT-UHFFFAOYSA-N 1 2 535.582 3.609 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223161860 571438863 /nfs/dbraw/zinc/43/88/63/571438863.db2.gz DWILCKCUKNZMNI-DNQXCXABSA-N 1 2 509.588 3.563 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223161917 571438939 /nfs/dbraw/zinc/43/89/39/571438939.db2.gz DWILCKCUKNZMNI-RPWUZVMVSA-N 1 2 509.588 3.563 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223161975 571438841 /nfs/dbraw/zinc/43/88/41/571438841.db2.gz DWILCKCUKNZMNI-BJKOFHAPSA-N 1 2 509.588 3.563 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223162039 571438874 /nfs/dbraw/zinc/43/88/74/571438874.db2.gz DWILCKCUKNZMNI-ZEQRLZLVSA-N 1 2 509.588 3.563 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223204664 571444676 /nfs/dbraw/zinc/44/46/76/571444676.db2.gz WKUXLJKCPNLGTE-JWQCQUIFSA-N 1 2 523.615 3.953 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223204731 571444702 /nfs/dbraw/zinc/44/47/02/571444702.db2.gz WKUXLJKCPNLGTE-RPBOFIJWSA-N 1 2 523.615 3.953 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223204792 571444688 /nfs/dbraw/zinc/44/46/88/571444688.db2.gz WKUXLJKCPNLGTE-LOSJGSFVSA-N 1 2 523.615 3.953 40 5 KHBBLO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223204846 571444684 /nfs/dbraw/zinc/44/46/84/571444684.db2.gz WKUXLJKCPNLGTE-DQEYMECFSA-N 1 2 523.615 3.953 40 5 KHBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O ZINC000261361933 572103795 /nfs/dbraw/zinc/10/37/95/572103795.db2.gz DLDVJDHCCAIIGG-DEOSSOPVSA-O 1 2 540.578 3.784 40 5 KHBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O ZINC000261361934 572103858 /nfs/dbraw/zinc/10/38/58/572103858.db2.gz DLDVJDHCCAIIGG-XMMPIXPASA-O 1 2 540.578 3.784 40 5 KHBBLO CCOc1c(O)ccc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-] ZINC000261363270 572105233 /nfs/dbraw/zinc/10/52/33/572105233.db2.gz QMYQDEQDQDAEKI-KRWDZBQOSA-O 1 2 507.346 3.606 40 5 KHBBLO CCOc1c(O)ccc([C@@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-] ZINC000261363271 572105259 /nfs/dbraw/zinc/10/52/59/572105259.db2.gz QMYQDEQDQDAEKI-QGZVFWFLSA-O 1 2 507.346 3.606 40 5 KHBBLO CCOc1cc([C@@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SCC)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261365204 572107233 /nfs/dbraw/zinc/10/72/33/572107233.db2.gz QSNDPRMCQINWPF-GOSISDBHSA-O 1 2 521.373 3.996 40 5 KHBBLO CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SCC)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261365205 572107824 /nfs/dbraw/zinc/10/78/24/572107824.db2.gz QSNDPRMCQINWPF-SFHVURJKSA-O 1 2 521.373 3.996 40 5 KHBBLO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408621884 572281864 /nfs/dbraw/zinc/28/18/64/572281864.db2.gz PSUOKXXHNFMXKC-DHZHZOJOSA-N 1 2 520.611 3.648 40 5 KHBBLO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408626091 572283686 /nfs/dbraw/zinc/28/36/86/572283686.db2.gz LQYQGSXIGSNXGF-JXMROGBWSA-N 1 2 520.611 3.648 40 5 KHBBLO