smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000002139490 1059782172 /nfs/dbraw/zinc/78/21/72/1059782172.db2.gz SMMOWCXYFPFOHB-JAORQVBISA-N -1 0 509.540 2.809 50 5 KFBARM COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000002139495 1059782252 /nfs/dbraw/zinc/78/22/52/1059782252.db2.gz SMMOWCXYFPFOHB-JCAJYURWSA-N -1 0 509.540 2.809 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002148639 551777159 /nfs/dbraw/zinc/77/71/59/551777159.db2.gz RVDOJTSPPOLOOA-FNUHDPNESA-N -1 0 539.566 2.819 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002148646 551777124 /nfs/dbraw/zinc/77/71/24/551777124.db2.gz RVDOJTSPPOLOOA-ZRELAVNMSA-N -1 0 539.566 2.819 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002148654 551777134 /nfs/dbraw/zinc/77/71/34/551777134.db2.gz RVDOJTSPPOLOOA-PZDOZLBDSA-N -1 0 539.566 2.819 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002148659 551777131 /nfs/dbraw/zinc/77/71/31/551777131.db2.gz RVDOJTSPPOLOOA-AFHVAHMMSA-N -1 0 539.566 2.819 50 5 KFBARM COC(=O)[C@@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccco1)C(F)(F)F ZINC000002357303 552101254 /nfs/dbraw/zinc/10/12/54/552101254.db2.gz SQSVRVYJBNGBEX-KRWDZBQOSA-N -1 0 534.450 2.751 50 5 KFBARM COC(=O)[C@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccco1)C(F)(F)F ZINC000002357304 552101247 /nfs/dbraw/zinc/10/12/47/552101247.db2.gz SQSVRVYJBNGBEX-QGZVFWFLSA-N -1 0 534.450 2.751 50 5 KFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)nc(OC)n1 ZINC000002551573 552129235 /nfs/dbraw/zinc/12/92/35/552129235.db2.gz PINWLINENYZZKY-UHFFFAOYSA-N -1 0 552.978 2.983 50 5 KFBARM Cn1nnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1[N+](=O)[O-] ZINC000002625003 552138684 /nfs/dbraw/zinc/13/86/84/552138684.db2.gz HRWNLURXGRCXJA-UHFFFAOYSA-N -1 0 518.562 2.779 50 5 KFBARM O=C([O-])c1cc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000003142748 552295006 /nfs/dbraw/zinc/29/50/06/552295006.db2.gz WIPQSGFFAAHXJD-UHFFFAOYSA-N -1 0 502.351 2.802 50 5 KFBARM O=C([O-])c1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000003142993 552295444 /nfs/dbraw/zinc/29/54/44/552295444.db2.gz ZVIRSIQVRXOGGL-UHFFFAOYSA-N -1 0 502.351 2.802 50 5 KFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000005941917 552513986 /nfs/dbraw/zinc/51/39/86/552513986.db2.gz QNIOTIFPRRPVMV-UHFFFAOYSA-N -1 0 590.636 2.986 50 5 KFBARM CCOC(=O)[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000006088637 552530462 /nfs/dbraw/zinc/53/04/62/552530462.db2.gz QCWHKNPQPUFINQ-JOCHJYFZSA-N -1 0 628.664 2.820 50 5 KFBARM CCOC(=O)[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000006088639 552530471 /nfs/dbraw/zinc/53/04/71/552530471.db2.gz QCWHKNPQPUFINQ-QFIPXVFZSA-N -1 0 628.664 2.820 50 5 KFBARM NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000006089033 552531052 /nfs/dbraw/zinc/53/10/52/552531052.db2.gz BBECLNISPGRBMN-UHFFFAOYSA-N -1 0 500.518 2.730 50 5 KFBARM NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000006142079 552543374 /nfs/dbraw/zinc/54/33/74/552543374.db2.gz VUMPXWWFFSDGGZ-UHFFFAOYSA-N -1 0 500.518 2.730 50 5 KFBARM COc1ccc(CCNC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)cc1 ZINC000006289653 552578834 /nfs/dbraw/zinc/57/88/34/552578834.db2.gz LYBXCSBLOHWZHW-UHFFFAOYSA-N -1 0 529.527 2.626 50 5 KFBARM COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000008400129 553003766 /nfs/dbraw/zinc/00/37/66/553003766.db2.gz SMMOWCXYFPFOHB-SRKIZSPNSA-N -1 0 509.540 2.809 50 5 KFBARM COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000008400132 553003702 /nfs/dbraw/zinc/00/37/02/553003702.db2.gz SMMOWCXYFPFOHB-PRWBYUBPSA-N -1 0 509.540 2.809 50 5 KFBARM COc1cc([N-]S(=O)(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000008425478 553015609 /nfs/dbraw/zinc/01/56/09/553015609.db2.gz LQPNKDAYUKKMTH-UHFFFAOYSA-N -1 0 521.424 2.763 50 5 KFBARM O=C([O-])c1ccc(C(=O)c2c3c(cc4c(=O)n(-c5ccccc5[N+](=O)[O-])c(=O)c42)c(=O)n(-c2ccccc2[N+](=O)[O-])c3=O)cc1 ZINC000008435187 553029807 /nfs/dbraw/zinc/02/98/07/553029807.db2.gz ZTRXBOZGACKBGU-UHFFFAOYSA-N -1 0 606.459 2.636 50 5 KFBARM COC(=O)C(=C([O-])C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000008653481 553108109 /nfs/dbraw/zinc/10/81/09/553108109.db2.gz CWIVUEJPXVKMBJ-AWEZNQCLSA-N -1 0 501.864 2.971 50 5 KFBARM COC(=O)C(=C([O-])C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000008653482 553108114 /nfs/dbraw/zinc/10/81/14/553108114.db2.gz CWIVUEJPXVKMBJ-CQSZACIVSA-N -1 0 501.864 2.971 50 5 KFBARM CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1 ZINC000009234625 553224973 /nfs/dbraw/zinc/22/49/73/553224973.db2.gz HCHDLSARMLLYRF-ZXKWBQDJSA-N -1 0 522.514 2.577 50 5 KFBARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000009553349 553278328 /nfs/dbraw/zinc/27/83/28/553278328.db2.gz YKDVTHVWGJWAHW-UHFFFAOYSA-N -1 0 508.519 2.887 50 5 KFBARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)no1 ZINC000009635852 553291875 /nfs/dbraw/zinc/29/18/75/553291875.db2.gz BAJOPBPKFJPOQX-UHFFFAOYSA-N -1 0 506.478 2.727 50 5 KFBARM COc1ccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)c([N+](=O)[O-])c1 ZINC000012312000 553357891 /nfs/dbraw/zinc/35/78/91/553357891.db2.gz DRMDFOPYRUFBBV-UHFFFAOYSA-N -1 0 507.502 2.967 50 5 KFBARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)n1 ZINC000012562344 553394909 /nfs/dbraw/zinc/39/49/09/553394909.db2.gz CJUGABQTQCXASY-UHFFFAOYSA-N -1 0 512.548 2.891 50 5 KFBARM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000012590872 553400272 /nfs/dbraw/zinc/40/02/72/553400272.db2.gz QPFZWEGCDFPJBO-CQSZACIVSA-N -1 0 504.546 2.534 50 5 KFBARM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000012590880 553400254 /nfs/dbraw/zinc/40/02/54/553400254.db2.gz QPFZWEGCDFPJBO-AWEZNQCLSA-N -1 0 504.546 2.534 50 5 KFBARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)NCc1ccc2c(c1)OCO2 ZINC000012599967 553401233 /nfs/dbraw/zinc/40/12/33/553401233.db2.gz VDVHMZSCVHWQQC-UHFFFAOYSA-N -1 0 513.484 2.598 50 5 KFBARM NS(=O)(=O)c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012600424 553401375 /nfs/dbraw/zinc/40/13/75/553401375.db2.gz YCMZDSUIIHFDEF-UHFFFAOYSA-N -1 0 510.937 2.949 50 5 KFBARM O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1)N1CCc2ccccc2C1 ZINC000012640078 553408105 /nfs/dbraw/zinc/40/81/05/553408105.db2.gz XJISPBZLQOKZJM-UHFFFAOYSA-N -1 0 511.512 2.843 50 5 KFBARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1O)NCc1ccco1 ZINC000025392168 553807557 /nfs/dbraw/zinc/80/75/57/553807557.db2.gz IPSHKQUYFKKXCZ-UHFFFAOYSA-N -1 0 509.880 2.821 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000034868406 554022088 /nfs/dbraw/zinc/02/20/88/554022088.db2.gz PTIGNNFULGUZCN-JCAJYURWSA-N -1 0 509.540 2.811 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000034868407 554022018 /nfs/dbraw/zinc/02/20/18/554022018.db2.gz PTIGNNFULGUZCN-SRKIZSPNSA-N -1 0 509.540 2.811 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000034868408 554022027 /nfs/dbraw/zinc/02/20/27/554022027.db2.gz PTIGNNFULGUZCN-JAORQVBISA-N -1 0 509.540 2.811 50 5 KFBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000034868409 554022082 /nfs/dbraw/zinc/02/20/82/554022082.db2.gz PTIGNNFULGUZCN-PRWBYUBPSA-N -1 0 509.540 2.811 50 5 KFBARM O=C([O-])C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 ZINC000039995635 554282197 /nfs/dbraw/zinc/28/21/97/554282197.db2.gz LHNIIDJCEODSHA-OQRUQETBSA-N -1 0 516.513 2.559 50 5 in-man KFBARM C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1C ZINC000097971286 553962302 /nfs/dbraw/zinc/96/23/02/553962302.db2.gz AYEDZJUGKUGYOD-GFCCVEGCSA-N -1 0 512.435 2.554 50 5 KFBARM C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1C ZINC000097971287 553962319 /nfs/dbraw/zinc/96/23/19/553962319.db2.gz AYEDZJUGKUGYOD-LBPRGKRZSA-N -1 0 512.435 2.554 50 5 KFBARM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(NNC(=S)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000097981359 553993511 /nfs/dbraw/zinc/99/35/11/553993511.db2.gz BWQVSICAPKZACJ-UHFFFAOYSA-N -1 0 545.555 2.814 50 5 KFBARM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2csc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000097982966 554006927 /nfs/dbraw/zinc/00/69/27/554006927.db2.gz WGLYYLVKSJUKSS-UHFFFAOYSA-N -1 0 575.471 2.949 50 5 KFBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1cccc2ccccc21 ZINC000098005897 554059175 /nfs/dbraw/zinc/05/91/75/554059175.db2.gz KPVDIQMEAITLNG-VAVYLYDRSA-N -1 0 557.563 2.615 50 5 KFBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1cccc2ccccc21 ZINC000098005898 554059260 /nfs/dbraw/zinc/05/92/60/554059260.db2.gz KPVDIQMEAITLNG-IRPSRAIASA-N -1 0 557.563 2.615 50 5 KFBARM Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)[N-]C(=O)N(c5ccccc5)C4=O)[C@@H]3C2)cc1 ZINC000098008943 554068216 /nfs/dbraw/zinc/06/82/16/554068216.db2.gz FHFLGAJQDLTCKB-RBJSKKJNSA-N -1 0 575.603 2.608 50 5 KFBARM O=C([O-])c1ccc(C(=O)c2c3c(cc4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c42)c(=O)n(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000100055341 554195871 /nfs/dbraw/zinc/19/58/71/554195871.db2.gz OZABTFWOAAAYPB-UHFFFAOYSA-N -1 0 606.459 2.636 50 5 KFBARM COc1ccc(CCNC(=O)C(=O)c2c(=O)n(C(=O)c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1OC ZINC000100721544 554455683 /nfs/dbraw/zinc/45/56/83/554455683.db2.gz JMNSVWBLKYKWFQ-QHCPKHFHSA-N -1 0 544.520 2.543 50 5 KFBARM COc1ccc(CCNC(=O)C(=O)c2c(=O)n(C(=O)c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1OC ZINC000100721546 554455699 /nfs/dbraw/zinc/45/56/99/554455699.db2.gz JMNSVWBLKYKWFQ-HSZRJFAPSA-N -1 0 544.520 2.543 50 5 KFBARM CN(C)C(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)[N-]C(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000100742307 554463522 /nfs/dbraw/zinc/46/35/22/554463522.db2.gz CQZMKBMYNGHZGQ-UHFFFAOYSA-N -1 0 537.838 2.980 50 5 KFBARM O=C(OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])c(=O)[n-]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000101358821 554741571 /nfs/dbraw/zinc/74/15/71/554741571.db2.gz MYEWWKOVUFLXLF-PMHJDTQVSA-N -1 0 601.524 2.650 50 5 KFBARM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C(=O)[O-])cc2)[NH2+][C@@]3(Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000101491883 554786118 /nfs/dbraw/zinc/78/61/18/554786118.db2.gz UACFPAJHSHRPFJ-KKQCDPINSA-N -1 0 545.504 2.818 50 5 KFBARM CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1 ZINC000102784450 555067227 /nfs/dbraw/zinc/06/72/27/555067227.db2.gz WJAOEJLUKWIAFO-DVECYGJZSA-N -1 0 527.921 2.721 50 5 KFBARM CCOC(=O)c1ccc(S(=O)(=O)NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000102926142 555150694 /nfs/dbraw/zinc/15/06/94/555150694.db2.gz RXBFCQRGKGMBCU-UHFFFAOYSA-N -1 0 550.571 2.886 50 5 KFBARM Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000102996552 555196274 /nfs/dbraw/zinc/19/62/74/555196274.db2.gz ODFLZKBTKZAUQI-UHFFFAOYSA-N -1 0 560.610 2.977 50 5 KFBARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1 ZINC000102997751 555197226 /nfs/dbraw/zinc/19/72/26/555197226.db2.gz LDAUICWMQKPESH-UHFFFAOYSA-N -1 0 538.991 2.669 50 5 KFBARM Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)[N-]C(=O)N(c5ccccc5)C4=O)[C@@H]3C2)cc1 ZINC000103027671 555217275 /nfs/dbraw/zinc/21/72/75/555217275.db2.gz FHFLGAJQDLTCKB-CUBQBAPOSA-N -1 0 575.603 2.608 50 5 KFBARM Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)c([N+](=O)[O-])c1 ZINC000103116343 555288452 /nfs/dbraw/zinc/28/84/52/555288452.db2.gz BZSPWANSHQYHLF-UHFFFAOYSA-N -1 0 520.745 2.779 50 5 KFBARM O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000103116352 555288461 /nfs/dbraw/zinc/28/84/61/555288461.db2.gz UGTFMRXGSUCBMA-UHFFFAOYSA-N -1 0 524.708 2.610 50 5 KFBARM CC1(C)CN=C(N2CCN(C(=O)[C@@H](Cc3ccc([O-])c([N+](=O)[O-])c3)N3C(=O)c4ccccc4C3=O)CC2)S1 ZINC000103551469 555444142 /nfs/dbraw/zinc/44/41/42/555444142.db2.gz IOTWNAHFNULZRI-HXUWFJFHSA-N -1 0 537.598 2.533 50 5 KFBARM CC1(C)CN=C(N2CCN(C(=O)[C@H](Cc3ccc([O-])c([N+](=O)[O-])c3)N3C(=O)c4ccccc4C3=O)CC2)S1 ZINC000103551475 555444156 /nfs/dbraw/zinc/44/41/56/555444156.db2.gz IOTWNAHFNULZRI-FQEVSTJZSA-N -1 0 537.598 2.533 50 5 KFBARM CCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000103563226 555450100 /nfs/dbraw/zinc/45/01/00/555450100.db2.gz KEIQXFZJFINYBG-HSZRJFAPSA-N -1 0 598.638 2.812 50 5 KFBARM CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000103563229 555450162 /nfs/dbraw/zinc/45/01/62/555450162.db2.gz KEIQXFZJFINYBG-QHCPKHFHSA-N -1 0 598.638 2.812 50 5 KFBARM CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CC)s2)cc1 ZINC000103564590 1059049228 /nfs/dbraw/zinc/04/92/28/1059049228.db2.gz IRQRVOMRTBGYIG-FQEVSTJZSA-N -1 0 604.667 2.819 50 5 KFBARM CCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CC)s2)cc1 ZINC000103564599 1059049181 /nfs/dbraw/zinc/04/91/81/1059049181.db2.gz IRQRVOMRTBGYIG-HXUWFJFHSA-N -1 0 604.667 2.819 50 5 KFBARM O=C(Nc1ccccc1[N+](=O)[O-])C(=O)c1c(=O)n(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[n-]c1-c1ccccc1 ZINC000104194380 571376571 /nfs/dbraw/zinc/37/65/71/571376571.db2.gz DZMAUDQVRQNGPH-IBGZPJMESA-N -1 0 546.408 2.622 50 5 KFBARM O=C(Nc1ccccc1[N+](=O)[O-])C(=O)c1c(=O)n(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[n-]c1-c1ccccc1 ZINC000104194383 571376584 /nfs/dbraw/zinc/37/65/84/571376584.db2.gz DZMAUDQVRQNGPH-LJQANCHMSA-N -1 0 546.408 2.622 50 5 KFBARM COc1ccc(CCNC(=O)C(=O)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[n-]c2-c2ccccc2)cc1OC ZINC000104194399 571376565 /nfs/dbraw/zinc/37/65/65/571376565.db2.gz WXVGGBJWXTVTQI-QHCPKHFHSA-N -1 0 561.507 2.815 50 5 KFBARM COc1ccc(CCNC(=O)C(=O)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[n-]c2-c2ccccc2)cc1OC ZINC000104194401 571376572 /nfs/dbraw/zinc/37/65/72/571376572.db2.gz WXVGGBJWXTVTQI-HSZRJFAPSA-N -1 0 561.507 2.815 50 5 KFBARM O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104194446 571376589 /nfs/dbraw/zinc/37/65/89/571376589.db2.gz UNEIKVHCUWFJCQ-IBGZPJMESA-N -1 0 518.398 2.986 50 5 KFBARM O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104194449 571376568 /nfs/dbraw/zinc/37/65/68/571376568.db2.gz UNEIKVHCUWFJCQ-LJQANCHMSA-N -1 0 518.398 2.986 50 5 KFBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@H]32)C(=O)N1c1ccc(F)cc1 ZINC000229866593 572162359 /nfs/dbraw/zinc/16/23/59/572162359.db2.gz JBWXWSGRQSHLLH-CPJSRVTESA-N -1 0 517.477 2.885 50 5 KFBARM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C(=O)[O-])cc2)[NH2+][C@]3(Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000229978344 562881076 /nfs/dbraw/zinc/88/10/76/562881076.db2.gz UACFPAJHSHRPFJ-AMZZYFJHSA-N -1 0 545.504 2.818 50 5 KFBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1cccc2ccccc21 ZINC000230023005 572179585 /nfs/dbraw/zinc/17/95/85/572179585.db2.gz KPVDIQMEAITLNG-SVEHJYQDSA-N -1 0 557.563 2.615 50 5 KFBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1cccc2ccccc21 ZINC000245255678 572221917 /nfs/dbraw/zinc/22/19/17/572221917.db2.gz KPVDIQMEAITLNG-ABYGYWHVSA-N -1 0 557.563 2.615 50 5 KFBARM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C(=O)[O-])cc4)[NH2+][C@](Cc4ccccc4)(C(=O)[O-])[C@H]3C2=O)c([N+](=O)[O-])c1 ZINC000245284687 562881580 /nfs/dbraw/zinc/88/15/80/562881580.db2.gz UACFPAJHSHRPFJ-KYALDGGBSA-N -1 0 545.504 2.818 50 5 KFBARM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C(=O)[O-])cc4)[NH2+][C@@](Cc4ccccc4)(C(=O)[O-])[C@H]3C2=O)c([N+](=O)[O-])c1 ZINC000245284688 562881575 /nfs/dbraw/zinc/88/15/75/562881575.db2.gz UACFPAJHSHRPFJ-WYNJNVBPSA-N -1 0 545.504 2.818 50 5 KFBARM CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@H]2C1 ZINC000245325677 572232110 /nfs/dbraw/zinc/23/21/10/572232110.db2.gz HCHDLSARMLLYRF-JYQJNYATSA-N -1 0 522.514 2.781 50 5 KFBARM CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@H]2C1 ZINC000245325678 572232040 /nfs/dbraw/zinc/23/20/40/572232040.db2.gz HCHDLSARMLLYRF-MDGPWXEQSA-N -1 0 522.514 2.781 50 5 KFBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000252672262 572277741 /nfs/dbraw/zinc/27/77/41/572277741.db2.gz PTIGNNFULGUZCN-NRFANRHFSA-N -1 0 509.540 2.811 50 5 KFBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000252672263 572277699 /nfs/dbraw/zinc/27/76/99/572277699.db2.gz PTIGNNFULGUZCN-OAQYLSRUSA-N -1 0 509.540 2.811 50 5 KFBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252674212 572278493 /nfs/dbraw/zinc/27/84/93/572278493.db2.gz RVDOJTSPPOLOOA-JOCHJYFZSA-N -1 0 539.566 2.819 50 5 KFBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])cc(OCC)c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252674214 572278510 /nfs/dbraw/zinc/27/85/10/572278510.db2.gz RVDOJTSPPOLOOA-QFIPXVFZSA-N -1 0 539.566 2.819 50 5 KFBARM COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000252674766 572278853 /nfs/dbraw/zinc/27/88/53/572278853.db2.gz SMMOWCXYFPFOHB-NRFANRHFSA-N -1 0 509.540 2.809 50 5 KFBARM COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000252674767 572278864 /nfs/dbraw/zinc/27/88/64/572278864.db2.gz SMMOWCXYFPFOHB-OAQYLSRUSA-N -1 0 509.540 2.809 50 5 KFBARM C[C@@H](O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C)C(SC3CN(C4=NCCS4)C3)=C(C(=O)[O-])C[C@H]21 ZINC000263584530 1059007393 /nfs/dbraw/zinc/00/73/93/1059007393.db2.gz VQXNMVCVJPPTHN-NAVZNGSCSA-N -1 0 517.629 2.972 50 5 KFBARM C[C@H](O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)C(=O)[C@@]2(C)C(SC3CN(C4=NCCS4)C3)=C(C(=O)[O-])C[C@H]12 ZINC001529497786 1059773280 /nfs/dbraw/zinc/77/32/80/1059773280.db2.gz VQXNMVCVJPPTHN-POTNIYMDSA-N -1 0 517.629 2.972 50 5 KFBARM