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)nc(C)c(C(=O)OC(C)(C)C[N@@H+](C)CCC(c2ccccc2)c2ccccc2)c1-c1cccc([N+](=O)[O-])c1 ZINC000097978539 1069692657 /nfs/dbraw/zinc/69/26/57/1069692657.db2.gz JIWNIVBUTXSUBK-UHFFFAOYSA-N 1 1 609.723 7.150 40 5 KKBBMO CC(C)Oc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370251 1071307334 /nfs/dbraw/zinc/30/73/34/1071307334.db2.gz HPEVXTCHWZUTIR-LRXFEKEMSA-N 1 1 599.643 6.364 40 5 KKBBMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409373869 1072640651 /nfs/dbraw/zinc/64/06/51/1072640651.db2.gz VNJUGNAEVNHXBZ-UHFFFAOYSA-N 1 1 556.482 5.438 40 5 KKBBMO O=[N+]([O-])c1ccc(COc2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)cc1 ZINC000409368735 1072662542 /nfs/dbraw/zinc/66/25/42/1072662542.db2.gz KGCDUDIPQUQREA-UHFFFAOYSA-N 1 1 526.456 5.430 40 5 KKBBMO O=C(c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)c1cc2ccccc2c2ccccc12 ZINC000031949752 553862300 /nfs/dbraw/zinc/86/23/00/553862300.db2.gz DPJVZCMMGQJRGC-NDEPHWFRSA-N 1 1 516.641 5.786 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000105318339 571400838 /nfs/dbraw/zinc/40/08/38/571400838.db2.gz QEOJNCJRISUISI-UHFFFAOYSA-N 1 1 576.698 5.173 40 5 KKBBMO Cc1ccc(NCCCN2CC[NH+](CCCNc3ccc(C)c4sc5ccccc5c(=O)c34)CC2)c2c(=O)c3ccccc3sc12 ZINC000150421641 562843383 /nfs/dbraw/zinc/84/33/83/562843383.db2.gz ZCEQSFLZLVZRGS-UHFFFAOYSA-N 1 1 648.898 7.681 40 5 KKBBMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000101216223 554682832 /nfs/dbraw/zinc/68/28/32/554682832.db2.gz DIFAQKKJIQJCAN-BUHFOSPRSA-N 1 1 544.615 5.666 40 5 KKBBMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216356 554683362 /nfs/dbraw/zinc/68/33/62/554683362.db2.gz LOSYNZAGLHWNQJ-OUKQBFOZSA-N 1 1 565.033 6.011 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000105318231 571400716 /nfs/dbraw/zinc/40/07/16/571400716.db2.gz MINCBDIIPXVKMV-UHFFFAOYSA-N 1 1 576.078 5.957 40 5 KKBBMO C=C/C=C(\C=C)[C@H](CC[N@H+](C)CC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000936069038 1072828869 /nfs/dbraw/zinc/82/88/69/1072828869.db2.gz YKEREWIYGUSPGG-KXVAQBEZSA-N 1 1 613.755 6.729 40 5 KKBBMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000082191003 553675844 /nfs/dbraw/zinc/67/58/44/553675844.db2.gz BWMIXNFPFRIESN-CZNDPXEESA-N 1 1 697.849 6.939 40 5 KKBBMO O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000057314094 554354339 /nfs/dbraw/zinc/35/43/39/554354339.db2.gz RGUDOUCYEZUTTC-JQIJEIRASA-N 1 1 526.568 5.968 40 5 KKBBMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000059331947 554392317 /nfs/dbraw/zinc/39/23/17/554392317.db2.gz HFGUANJTYADNTL-UHFFFAOYSA-N 1 1 516.985 6.083 40 5 KKBBMO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000014291051 553511596 /nfs/dbraw/zinc/51/15/96/553511596.db2.gz HMFHAGZTNIWHAV-WUXMJOGZSA-N 1 1 511.409 5.876 40 5 KKBBMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000101216005 554682285 /nfs/dbraw/zinc/68/22/85/554682285.db2.gz FSEBNBPMCFWJFQ-CCEZHUSRSA-N 1 1 544.615 5.666 40 5 KKBBMO Nc1ccc2c(c1)nc1ccccc1c2SCC(=O)Nc1ccccc1-c1ccccc1NC(=O)CSc1c2ccccc2[nH+]c2cc(N)ccc21 ZINC000082185531 553675106 /nfs/dbraw/zinc/67/51/06/553675106.db2.gz FLFZOHFFQPTMRT-UHFFFAOYSA-N 1 1 716.892 9.382 40 5 KKBBMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000059331951 554392546 /nfs/dbraw/zinc/39/25/46/554392546.db2.gz UYWNNUMSQIQKQB-UHFFFAOYSA-N 1 1 516.985 6.083 40 5 KKBBMO O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216080 554682663 /nfs/dbraw/zinc/68/26/63/554682663.db2.gz FLXLFSPPEUJICW-UHFFFAOYSA-N 1 1 538.995 5.612 40 5 KKBBMO O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 ZINC000101216319 554683411 /nfs/dbraw/zinc/68/34/11/554683411.db2.gz PVDRJNAOQDVSAD-UHFFFAOYSA-N 1 1 538.995 5.612 40 5 KKBBMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000101216488 554684003 /nfs/dbraw/zinc/68/40/03/554684003.db2.gz CZGYIPMLHBTWFO-BUHFOSPRSA-N 1 1 560.614 5.366 40 5 KKBBMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000101216672 554684322 /nfs/dbraw/zinc/68/43/22/554684322.db2.gz KPDUYVGRUSMSSJ-CCEZHUSRSA-N 1 1 560.614 5.366 40 5 KKBBMO O=c1c2ccccc2sc2cccc(NCCCN3CC[NH+](CCCNc4cccc5sc6ccccc6c(=O)c45)CC3)c21 ZINC000102921971 555147231 /nfs/dbraw/zinc/14/72/31/555147231.db2.gz IQTSIYNQGUDMSN-UHFFFAOYSA-N 1 1 620.844 7.065 40 5 KKBBMO CCCOc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288082 571361563 /nfs/dbraw/zinc/36/15/63/571361563.db2.gz RWNXCLOGXUGYJO-LRXFEKEMSA-N 1 1 599.643 6.365 40 5 KKBBMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409373307 1072641821 /nfs/dbraw/zinc/64/18/21/1072641821.db2.gz UAQZPNBIORIMRZ-UHFFFAOYSA-N 1 1 512.031 5.329 40 5 KKBBMO O=[N+]([O-])c1cccc(COc2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)c1 ZINC000409367604 1072669374 /nfs/dbraw/zinc/66/93/74/1072669374.db2.gz BLSUMHWYKHOWSO-UHFFFAOYSA-N 1 1 526.456 5.430 40 5 KKBBMO COc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409184719 1072775872 /nfs/dbraw/zinc/77/58/72/1072775872.db2.gz ZWVNNQSJQCMSMW-UHFFFAOYSA-N 1 1 649.169 5.694 40 5 KKBBMO COc1ccc(Oc2cc(C[C@@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C)c([N+](=O)[O-])cc2OC)cc1OC ZINC000005086595 552493749 /nfs/dbraw/zinc/49/37/49/552493749.db2.gz ZXMMPJVLFAYCRR-JOCHJYFZSA-N 1 1 524.570 5.202 40 5 KKBBMO COc1ccc(Oc2cc(C[C@@H]3c4cc(OC)c(OC)cc4CC[N@@H+]3C)c([N+](=O)[O-])cc2OC)cc1OC ZINC000005086595 552493751 /nfs/dbraw/zinc/49/37/51/552493751.db2.gz ZXMMPJVLFAYCRR-JOCHJYFZSA-N 1 1 524.570 5.202 40 5 KKBBMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000101215723 554681711 /nfs/dbraw/zinc/68/17/11/554681711.db2.gz WVHCZAGCAWVJFE-NTEUORMPSA-N 1 1 548.578 5.497 40 5 KKBBMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000101215892 554682373 /nfs/dbraw/zinc/68/23/73/554682373.db2.gz NZGFWXJHKBTGEY-LFIBNONCSA-N 1 1 574.641 5.756 40 5 KKBBMO O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000104099827 571373916 /nfs/dbraw/zinc/37/39/16/571373916.db2.gz YVAAADHRWKRGHG-JQIJEIRASA-N 1 1 543.023 6.482 40 5 KKBBMO CC(C)Oc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370257 1071306961 /nfs/dbraw/zinc/30/69/61/1071306961.db2.gz HPEVXTCHWZUTIR-XKEBTDTJSA-N 1 1 599.643 6.364 40 5 KKBBMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000082190998 553675791 /nfs/dbraw/zinc/67/57/91/553675791.db2.gz BWMIXNFPFRIESN-JHOUSYSJSA-N 1 1 697.849 6.939 40 5 KKBBMO Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000059331784 554391436 /nfs/dbraw/zinc/39/14/36/554391436.db2.gz VZNNXDJBJASFMW-UHFFFAOYSA-N 1 1 524.046 5.006 40 5 KKBBMO O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 ZINC000101215553 554681496 /nfs/dbraw/zinc/68/14/96/554681496.db2.gz MWCWNMCBTGYKES-UHFFFAOYSA-N 1 1 538.995 5.612 40 5 KKBBMO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000101215869 554682014 /nfs/dbraw/zinc/68/20/14/554682014.db2.gz CNSLOUQENBFICY-UHFFFAOYSA-N 1 1 548.603 5.357 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000105318227 571400761 /nfs/dbraw/zinc/40/07/61/571400761.db2.gz JEXROSIQXXMEAL-UHFFFAOYSA-N 1 1 579.126 5.297 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000105318363 571400846 /nfs/dbraw/zinc/40/08/46/571400846.db2.gz JKJOIPZETKMOMH-UHFFFAOYSA-N 1 1 559.623 5.443 40 5 KKBBMO COc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000106185547 571411512 /nfs/dbraw/zinc/41/15/12/571411512.db2.gz CKCCWUDPNCYKQZ-UHFFFAOYSA-N 1 1 614.724 5.041 40 5 KKBBMO O=[N+]([O-])c1ccc(COc2ccc(Br)cc2C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000409368596 1072663754 /nfs/dbraw/zinc/66/37/54/1072663754.db2.gz DGDKOSLVVDVSKL-UHFFFAOYSA-N 1 1 526.456 5.430 40 5 KKBBMO O=C(c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)c1cc2ccccc2c2ccccc12 ZINC000017064243 553587539 /nfs/dbraw/zinc/58/75/39/553587539.db2.gz DPJVZCMMGQJRGC-MUUNZHRXSA-N 1 1 516.641 5.786 40 5 KKBBMO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2cc3ccccc3c3ccccc32)cc1 ZINC000019325916 553613473 /nfs/dbraw/zinc/61/34/73/553613473.db2.gz SJGWTCJHWTXHEO-UHFFFAOYSA-N 1 1 502.658 7.417 40 5 KKBBMO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2cc3ccccc3c3ccccc32)cc1 ZINC000019325916 553613474 /nfs/dbraw/zinc/61/34/74/553613474.db2.gz SJGWTCJHWTXHEO-UHFFFAOYSA-N 1 1 502.658 7.417 40 5 KKBBMO C=C/C=C(\C=C)[C@H](CC[N@H+](C)CC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000936069039 1072828701 /nfs/dbraw/zinc/82/87/01/1072828701.db2.gz YKEREWIYGUSPGG-RDXBQBNISA-N 1 1 613.755 6.729 40 5 KKBBMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000059331948 554392535 /nfs/dbraw/zinc/39/25/35/554392535.db2.gz DSYNRZJRZJEMHZ-UHFFFAOYSA-N 1 1 520.033 5.423 40 5 KKBBMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000101215480 554681207 /nfs/dbraw/zinc/68/12/07/554681207.db2.gz KOZNBTMIHQFPFI-NTCAYCPXSA-N 1 1 544.615 5.666 40 5 KKBBMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000105318135 571400514 /nfs/dbraw/zinc/40/05/14/571400514.db2.gz CDQWPSOJJIDXOD-UHFFFAOYSA-N 1 1 554.072 5.096 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000105318209 571400734 /nfs/dbraw/zinc/40/07/34/571400734.db2.gz FYLNUIUSLOCBPM-UHFFFAOYSA-N 1 1 576.078 5.957 40 5 KKBBMO C=C/C=C(\C=C)[C@@H](CC[N@H+](C)CC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000936069040 1072828716 /nfs/dbraw/zinc/82/87/16/1072828716.db2.gz YKEREWIYGUSPGG-WNLAERMFSA-N 1 1 613.755 6.729 40 5 KKBBMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000036628433 554228880 /nfs/dbraw/zinc/22/88/80/554228880.db2.gz RGCDBHITNCIVSN-UHFFFAOYSA-N 1 1 518.577 5.267 40 5 KKBBMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 ZINC000101215396 554681187 /nfs/dbraw/zinc/68/11/87/554681187.db2.gz YCCQCOFALOFGPV-CCEZHUSRSA-N 1 1 530.588 5.358 40 5 KKBBMO O=[N+]([O-])c1cccc(COc2ccc(Br)cc2C(=S)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000409372233 1070895538 /nfs/dbraw/zinc/89/55/38/1070895538.db2.gz YJDFNNJEMJYXDT-UHFFFAOYSA-N 1 1 526.456 5.430 40 5 KKBBMO O=[N+]([O-])c1ccc(COc2c(Br)cc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)cc1 ZINC000409372888 1072643997 /nfs/dbraw/zinc/64/39/97/1072643997.db2.gz PNWNOEZSCXUJHQ-UHFFFAOYSA-N 1 1 605.352 6.192 40 5 KKBBMO Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(C[N+]4(C)CCc5[nH]c6ccccc6c5C4)cc3)o2)cc1 ZINC000001896795 551728318 /nfs/dbraw/zinc/72/83/18/551728318.db2.gz AKLJCWOUCOJXAM-UHFFFAOYSA-N 1 1 590.729 6.697 40 5 KKBBMO Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036628356 554228526 /nfs/dbraw/zinc/22/85/26/554228526.db2.gz XFPWBVSMAIBALV-UHFFFAOYSA-N 1 1 518.577 5.267 40 5 KKBBMO CCCOc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288087 571361423 /nfs/dbraw/zinc/36/14/23/571361423.db2.gz RWNXCLOGXUGYJO-XKEBTDTJSA-N 1 1 599.643 6.365 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000105318324 571400823 /nfs/dbraw/zinc/40/08/23/571400823.db2.gz ZSMCSSABTDZXBO-UHFFFAOYSA-N 1 1 559.623 5.443 40 5 KKBBMO O=[N+]([O-])c1cccc(COc2c(Br)cc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Br)c1 ZINC000409374200 1072639241 /nfs/dbraw/zinc/63/92/41/1072639241.db2.gz YPSCOIRMFJTVGR-UHFFFAOYSA-N 1 1 605.352 6.192 40 5 KKBBMO COc1ccc(Oc2cc(C[C@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C)c([N+](=O)[O-])cc2OC)cc1OC ZINC000001728459 551690867 /nfs/dbraw/zinc/69/08/67/551690867.db2.gz ZXMMPJVLFAYCRR-QFIPXVFZSA-N 1 1 524.570 5.202 40 5 KKBBMO COc1ccc(Oc2cc(C[C@H]3c4cc(OC)c(OC)cc4CC[N@@H+]3C)c([N+](=O)[O-])cc2OC)cc1OC ZINC000001728459 551690870 /nfs/dbraw/zinc/69/08/70/551690870.db2.gz ZXMMPJVLFAYCRR-QFIPXVFZSA-N 1 1 524.570 5.202 40 5 KKBBMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000036628234 554228232 /nfs/dbraw/zinc/22/82/32/554228232.db2.gz QGLTZPOOWQFXLY-UHFFFAOYSA-N 1 1 518.577 5.267 40 5 KKBBMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1 ZINC000101216107 554682694 /nfs/dbraw/zinc/68/26/94/554682694.db2.gz PVOBYVIJSKBGTQ-BUHFOSPRSA-N 1 1 565.033 6.011 40 5 KKBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000105318216 571400741 /nfs/dbraw/zinc/40/07/41/571400741.db2.gz QSENCIVSKXFWJQ-UHFFFAOYSA-N 1 1 593.153 5.688 40 5 KKBBMO C=C/C=C(\C=C)[C@@H](CC[N@H+](C)CC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000936069037 1072828736 /nfs/dbraw/zinc/82/87/36/1072828736.db2.gz YKEREWIYGUSPGG-HFQFOKHGSA-N 1 1 613.755 6.729 40 5 KKBBMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[N@H+](C)CC2)N(C)CC4 ZINC000095612501 553705855 /nfs/dbraw/zinc/70/58/55/553705855.db2.gz PUAVTDKYTXNVBU-OIDHKYIRSA-N 1 1 757.840 8.281 40 5 in-vitro KKBBMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000095612501 553705859 /nfs/dbraw/zinc/70/58/59/553705859.db2.gz PUAVTDKYTXNVBU-OIDHKYIRSA-N 1 1 757.840 8.281 40 5 in-vitro KKBBMO O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 ZINC000036628298 554228565 /nfs/dbraw/zinc/22/85/65/554228565.db2.gz MLDDLVRDUHLWDZ-UHFFFAOYSA-N 1 1 522.540 5.097 40 5 KKBBMO Cc1c(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cccc1[N+](=O)[O-] ZINC000059331785 554391465 /nfs/dbraw/zinc/39/14/65/554391465.db2.gz CMYLLLCFMZMKHQ-UHFFFAOYSA-N 1 1 524.046 5.006 40 5 KKBBMO