smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCN(c1ccc2cc3ccc(N(CC#N)S(=O)(=O)c4ccccc4)cc3[nH+]c2c1)S(=O)(=O)c1ccccc1 ZINC000004235191 552451261 /nfs/dbraw/zinc/45/12/61/552451261.db2.gz AHIPJIFBSABVAZ-UHFFFAOYSA-N 1 2 567.652 4.826 40 30 KJEBLO CCN(Cc1ccccc1)c1ccc(/C=[NH+]/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 ZINC000012311293 553357221 /nfs/dbraw/zinc/35/72/21/553357221.db2.gz NTLFIVKDBZOVIU-OVVQPSECSA-N 1 2 509.701 4.592 40 30 KJEBLO CSc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\CC[NH+]2CCOCC2)cc1 ZINC000012311350 553357158 /nfs/dbraw/zinc/35/71/58/553357158.db2.gz ORNVVKLMKPASCQ-POMQRZDRSA-N 1 2 504.628 4.655 40 30 KJEBLO O=[N+]([O-])c1ccc(N2CC[NH+](CC#CC[C@](O)(c3ccccc3)c3ccccc3Br)CC2)cc1 ZINC000019972545 553649538 /nfs/dbraw/zinc/64/95/38/553649538.db2.gz SDGZZJGIOUOREY-MHZLTWQESA-N 1 2 520.427 4.809 40 30 KJEBLO O=[N+]([O-])c1ccc(N2CC[NH+](CC#CC[C@@](O)(c3ccccc3)c3ccccc3Br)CC2)cc1 ZINC000019972546 553649448 /nfs/dbraw/zinc/64/94/48/553649448.db2.gz SDGZZJGIOUOREY-HHHXNRCGSA-N 1 2 520.427 4.809 40 30 KJEBLO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]2)cc1 ZINC000020608650 553678173 /nfs/dbraw/zinc/67/81/73/553678173.db2.gz MMLOMJXYZUTRFZ-VULFUBBASA-N 1 2 508.677 4.640 40 30 KJEBLO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCC(=O)Nc3ccc(C)cc3Br)[nH]2)cc1 ZINC000020608651 553678183 /nfs/dbraw/zinc/67/81/83/553678183.db2.gz PBWFHHQYNYCAQO-ZMOGYAJESA-N 1 2 516.469 4.899 40 30 KJEBLO COc1ccc2[nH]cc(CCNC(NC(O)=CSc3ccc(C)cc3)=[NH+]c3nc(C)cc(C)n3)c2c1 ZINC000021122894 553707237 /nfs/dbraw/zinc/70/72/37/553707237.db2.gz ZOPYRWHHMPMTHE-UHFFFAOYSA-N 1 2 502.644 4.811 40 30 KJEBLO CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502620 553867330 /nfs/dbraw/zinc/86/73/30/553867330.db2.gz OOMALBKFDZJAAQ-DCBGODGVSA-N 1 2 525.740 4.793 40 30 KJEBLO CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502622 553867258 /nfs/dbraw/zinc/86/72/58/553867258.db2.gz OOMALBKFDZJAAQ-ONHXGZLXSA-N 1 2 525.740 4.793 40 30 KJEBLO CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502624 553867384 /nfs/dbraw/zinc/86/73/84/553867384.db2.gz OOMALBKFDZJAAQ-WZUYCOPKSA-N 1 2 525.740 4.793 40 30 KJEBLO CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502625 553867396 /nfs/dbraw/zinc/86/73/96/553867396.db2.gz OOMALBKFDZJAAQ-GHUTUOLISA-N 1 2 525.740 4.793 40 30 KJEBLO CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502627 553867407 /nfs/dbraw/zinc/86/74/07/553867407.db2.gz FHLAMJWKRDNAAB-DKMLNRGDSA-N 1 2 511.713 4.547 40 30 KJEBLO CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502629 553867368 /nfs/dbraw/zinc/86/73/68/553867368.db2.gz FHLAMJWKRDNAAB-CRBNOVAWSA-N 1 2 511.713 4.547 40 30 KJEBLO CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502631 553867321 /nfs/dbraw/zinc/86/73/21/553867321.db2.gz FHLAMJWKRDNAAB-UEKNMVOQSA-N 1 2 511.713 4.547 40 30 KJEBLO CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502633 553867359 /nfs/dbraw/zinc/86/73/59/553867359.db2.gz FHLAMJWKRDNAAB-AHFSYRQFSA-N 1 2 511.713 4.547 40 30 KJEBLO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502635 553867274 /nfs/dbraw/zinc/86/72/74/553867274.db2.gz VLEBOKMDBKRGRL-RCFKLSBRSA-N 1 2 525.740 4.937 40 30 KJEBLO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502637 553867282 /nfs/dbraw/zinc/86/72/82/553867282.db2.gz VLEBOKMDBKRGRL-IOQZQKTPSA-N 1 2 525.740 4.937 40 30 KJEBLO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502639 553867299 /nfs/dbraw/zinc/86/72/99/553867299.db2.gz VLEBOKMDBKRGRL-DSGJFLEBSA-N 1 2 525.740 4.937 40 30 KJEBLO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502641 553867308 /nfs/dbraw/zinc/86/73/08/553867308.db2.gz VLEBOKMDBKRGRL-VPMQUISKSA-N 1 2 525.740 4.937 40 30 KJEBLO CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502659 553867401 /nfs/dbraw/zinc/86/74/01/553867401.db2.gz SIFKVZLQKFVFSG-RCFKLSBRSA-N 1 2 525.740 4.793 40 30 KJEBLO CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502661 553867244 /nfs/dbraw/zinc/86/72/44/553867244.db2.gz SIFKVZLQKFVFSG-IOQZQKTPSA-N 1 2 525.740 4.793 40 30 KJEBLO CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502663 553867292 /nfs/dbraw/zinc/86/72/92/553867292.db2.gz SIFKVZLQKFVFSG-DSGJFLEBSA-N 1 2 525.740 4.793 40 30 KJEBLO CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502665 553867380 /nfs/dbraw/zinc/86/73/80/553867380.db2.gz SIFKVZLQKFVFSG-VPMQUISKSA-N 1 2 525.740 4.793 40 30 KJEBLO CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502668 553867415 /nfs/dbraw/zinc/86/74/15/553867415.db2.gz ICOVFACSVIKABY-AJBAMGGISA-N 1 2 525.740 4.793 40 30 KJEBLO CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502670 553867338 /nfs/dbraw/zinc/86/73/38/553867338.db2.gz ICOVFACSVIKABY-UXUULGICSA-N 1 2 525.740 4.793 40 30 KJEBLO CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502672 553867555 /nfs/dbraw/zinc/86/75/55/553867555.db2.gz ICOVFACSVIKABY-HNILXWAESA-N 1 2 525.740 4.793 40 30 KJEBLO CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000036638530 554230187 /nfs/dbraw/zinc/23/01/87/554230187.db2.gz ICOVFACSVIKABY-ZYEGCUTMSA-N 1 2 525.740 4.793 40 30 KJEBLO CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000036638532 554230163 /nfs/dbraw/zinc/23/01/63/554230163.db2.gz ICOVFACSVIKABY-JNFCWKCZSA-N 1 2 525.740 4.793 40 30 KJEBLO O=[N+]([O-])c1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000059488831 554398350 /nfs/dbraw/zinc/39/83/50/554398350.db2.gz FMPUKHIITCBARD-JFLMPSFJSA-N 1 2 516.583 4.701 40 30 KJEBLO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 ZINC000097965926 553906216 /nfs/dbraw/zinc/90/62/16/553906216.db2.gz CRJWEEUOQJZPSD-SSEXGKCCSA-N 1 2 548.643 4.840 40 30 KJEBLO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 ZINC000097965927 553906112 /nfs/dbraw/zinc/90/61/12/553906112.db2.gz CRJWEEUOQJZPSD-PMERELPUSA-N 1 2 548.643 4.840 40 30 KJEBLO Cc1cccc(/N=c2\scc(-c3ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc3)n2N2CC[NH+](C)CC2)c1C ZINC000100142221 554228231 /nfs/dbraw/zinc/22/82/31/554228231.db2.gz GRPUUNKGIHUINA-KRUMMXJUSA-N 1 2 572.650 4.555 40 30 KJEBLO Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000100151231 554231583 /nfs/dbraw/zinc/23/15/83/554231583.db2.gz IKDSRYXILPRBOX-OCSSWDANSA-N 1 2 571.663 4.720 40 30 KJEBLO CCOC(=O)Cc1ccc(/N=C/c2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc1 ZINC000100218500 554251444 /nfs/dbraw/zinc/25/14/44/554251444.db2.gz KWUZTOMUAWKRCZ-UXHLAJHPSA-N 1 2 530.581 4.502 40 30 KJEBLO COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000100324774 554308787 /nfs/dbraw/zinc/30/87/87/554308787.db2.gz XXSRUQSJYMATOX-GFYHBDFCSA-N 1 2 536.698 4.630 40 30 KJEBLO O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299458 554712806 /nfs/dbraw/zinc/71/28/06/554712806.db2.gz LWMMXIGEGXYKKT-NBDGNYLESA-N 1 2 559.757 4.990 40 30 KJEBLO O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299461 554712708 /nfs/dbraw/zinc/71/27/08/554712708.db2.gz LWMMXIGEGXYKKT-GKWDWCRUSA-N 1 2 559.757 4.990 40 30 KJEBLO O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299464 554712730 /nfs/dbraw/zinc/71/27/30/554712730.db2.gz LWMMXIGEGXYKKT-LORAGYHNSA-N 1 2 559.757 4.990 40 30 KJEBLO O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299468 554712775 /nfs/dbraw/zinc/71/27/75/554712775.db2.gz LWMMXIGEGXYKKT-FLOVGUJOSA-N 1 2 559.757 4.990 40 30 KJEBLO COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000101299473 554712726 /nfs/dbraw/zinc/71/27/26/554712726.db2.gz FKPFGOFJOZXSOD-OSLYOUFXSA-N 1 2 589.783 4.998 40 30 KJEBLO COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000101299476 554712752 /nfs/dbraw/zinc/71/27/52/554712752.db2.gz FKPFGOFJOZXSOD-NLFKXYSESA-N 1 2 589.783 4.998 40 30 KJEBLO COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000101299479 554712702 /nfs/dbraw/zinc/71/27/02/554712702.db2.gz FKPFGOFJOZXSOD-PRTLBCTASA-N 1 2 589.783 4.998 40 30 KJEBLO COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000101299483 554712711 /nfs/dbraw/zinc/71/27/11/554712711.db2.gz FKPFGOFJOZXSOD-ZJEGZILPSA-N 1 2 589.783 4.998 40 30 KJEBLO O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299557 554713060 /nfs/dbraw/zinc/71/30/60/554713060.db2.gz JCTRLDIRPUFFBE-NBDGNYLESA-N 1 2 575.756 4.826 40 30 KJEBLO O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299561 554713121 /nfs/dbraw/zinc/71/31/21/554713121.db2.gz JCTRLDIRPUFFBE-GKWDWCRUSA-N 1 2 575.756 4.826 40 30 KJEBLO O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299566 554712992 /nfs/dbraw/zinc/71/29/92/554712992.db2.gz JCTRLDIRPUFFBE-LORAGYHNSA-N 1 2 575.756 4.826 40 30 KJEBLO O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299568 554713123 /nfs/dbraw/zinc/71/31/23/554713123.db2.gz JCTRLDIRPUFFBE-FLOVGUJOSA-N 1 2 575.756 4.826 40 30 KJEBLO COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299789 554713185 /nfs/dbraw/zinc/71/31/85/554713185.db2.gz OZCGEXQVTIUGGG-BHZORKMISA-N 1 2 589.783 4.998 40 30 KJEBLO COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299793 554713250 /nfs/dbraw/zinc/71/32/50/554713250.db2.gz OZCGEXQVTIUGGG-XJPOSFDUSA-N 1 2 589.783 4.998 40 30 KJEBLO COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299795 554713305 /nfs/dbraw/zinc/71/33/05/554713305.db2.gz OZCGEXQVTIUGGG-DAUVFYNJSA-N 1 2 589.783 4.998 40 30 KJEBLO COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299797 554713234 /nfs/dbraw/zinc/71/32/34/554713234.db2.gz OZCGEXQVTIUGGG-DZQGBFGBSA-N 1 2 589.783 4.998 40 30 KJEBLO CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299840 554713530 /nfs/dbraw/zinc/71/35/30/554713530.db2.gz LUHFPNFNSWCEJE-BCUYXUIKSA-N 1 2 612.818 4.662 40 30 KJEBLO CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299842 554713560 /nfs/dbraw/zinc/71/35/60/554713560.db2.gz LUHFPNFNSWCEJE-PMTFRNFJSA-N 1 2 612.818 4.662 40 30 KJEBLO CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299847 554713523 /nfs/dbraw/zinc/71/35/23/554713523.db2.gz LUHFPNFNSWCEJE-KNCXJTINSA-N 1 2 612.818 4.662 40 30 KJEBLO CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299848 554713552 /nfs/dbraw/zinc/71/35/52/554713552.db2.gz LUHFPNFNSWCEJE-LBMGVMIYSA-N 1 2 612.818 4.662 40 30 KJEBLO CCCCCCCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461821 554778676 /nfs/dbraw/zinc/77/86/76/554778676.db2.gz DQQGGCJXUQNJFK-UHFFFAOYSA-N 1 2 501.675 4.997 40 30 KJEBLO COc1ccc(/N=C2\S/C(=C/c3ccc(Br)cc3)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102926623 555151175 /nfs/dbraw/zinc/15/11/75/555151175.db2.gz MZPSBWWZKLXFDP-GVPYCIPCSA-N 1 2 516.461 4.784 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103532328 555432952 /nfs/dbraw/zinc/43/29/52/555432952.db2.gz ZAZCTYJSEIKFAA-HQMQMYHNSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103532328 555432949 /nfs/dbraw/zinc/43/29/49/555432949.db2.gz ZAZCTYJSEIKFAA-HQMQMYHNSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103532334 555432846 /nfs/dbraw/zinc/43/28/46/555432846.db2.gz ZAZCTYJSEIKFAA-KHLUAOTOSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103532334 555432843 /nfs/dbraw/zinc/43/28/43/555432843.db2.gz ZAZCTYJSEIKFAA-KHLUAOTOSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103535253 555435054 /nfs/dbraw/zinc/43/50/54/555435054.db2.gz XUPCNGKJFFMIDV-HQMQMYHNSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103535253 555435048 /nfs/dbraw/zinc/43/50/48/555435048.db2.gz XUPCNGKJFFMIDV-HQMQMYHNSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103535262 555435004 /nfs/dbraw/zinc/43/50/04/555435004.db2.gz XUPCNGKJFFMIDV-KHLUAOTOSA-N 1 2 552.590 4.966 40 30 KJEBLO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103535262 555434999 /nfs/dbraw/zinc/43/49/99/555434999.db2.gz XUPCNGKJFFMIDV-KHLUAOTOSA-N 1 2 552.590 4.966 40 30 KJEBLO CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 ZINC000103764045 555472468 /nfs/dbraw/zinc/47/24/68/555472468.db2.gz ABGIOCMXARQYSC-QFCVIPEKSA-N 1 2 629.740 4.599 40 30 KJEBLO CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 ZINC000103764051 555472476 /nfs/dbraw/zinc/47/24/76/555472476.db2.gz ABGIOCMXARQYSC-RJGITAPLSA-N 1 2 629.740 4.599 40 30 KJEBLO C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000103764106 555472375 /nfs/dbraw/zinc/47/23/75/555472375.db2.gz OWEONXPHPMWSFR-WGOQTCKBSA-N 1 2 613.703 4.646 40 30 KJEBLO N=C(N[C@@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)c1ccc(C(=[NH2+])N[C@@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)cc1 ZINC000150352949 571462541 /nfs/dbraw/zinc/46/25/41/571462541.db2.gz YPGOMASSOREYCW-UWVGGRQHSA-N 1 2 648.986 4.701 40 30 KJEBLO N=C(N[C@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)c1ccc(C(=[NH2+])N[C@@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)cc1 ZINC000150352953 571462523 /nfs/dbraw/zinc/46/25/23/571462523.db2.gz YPGOMASSOREYCW-AOOOYVTPSA-N 1 2 648.986 4.701 40 30 KJEBLO N=C(N[C@@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)c1ccc(C(=[NH2+])N[C@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)cc1 ZINC000150352953 571462522 /nfs/dbraw/zinc/46/25/22/571462522.db2.gz YPGOMASSOREYCW-AOOOYVTPSA-N 1 2 648.986 4.701 40 30 KJEBLO N=C(N[C@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)c1ccc(C(=[NH2+])N[C@H](OC(=O)C(F)(F)F)C(Cl)(Cl)Cl)cc1 ZINC000150352957 571462573 /nfs/dbraw/zinc/46/25/73/571462573.db2.gz YPGOMASSOREYCW-NXEZZACHSA-N 1 2 648.986 4.701 40 30 KJEBLO O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N(CCCO)Cc2ccccc2)c1 ZINC000150384245 571468260 /nfs/dbraw/zinc/46/82/60/571468260.db2.gz PRVYMKUZLJTXEO-HPNXWYHWSA-N 1 2 731.788 4.573 40 30 KJEBLO O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000150385111 571468525 /nfs/dbraw/zinc/46/85/25/571468525.db2.gz SUUPKZXXBWXPRV-GOJREDGKSA-N 1 2 728.788 4.511 40 30 KJEBLO O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000150385118 571468606 /nfs/dbraw/zinc/46/86/06/571468606.db2.gz XDULVWUUCVMHFF-GUBAARJWSA-N 1 2 742.815 4.506 40 30 KJEBLO C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@@H]1C ZINC000150389816 571472087 /nfs/dbraw/zinc/47/20/87/571472087.db2.gz UXTNPNSRDOPJRJ-RILDQMMFSA-N 1 2 679.756 4.809 40 30 KJEBLO C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000150389821 571472073 /nfs/dbraw/zinc/47/20/73/571472073.db2.gz UXTNPNSRDOPJRJ-QIWAXZFOSA-N 1 2 679.756 4.809 40 30 KJEBLO C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@@H](C)C1 ZINC000150389847 571472066 /nfs/dbraw/zinc/47/20/66/571472066.db2.gz CJOQVCNCIZFZAE-NYFSNJMSSA-N 1 2 679.756 4.809 40 30 KJEBLO C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@@H](C)C1 ZINC000150389853 571472089 /nfs/dbraw/zinc/47/20/89/571472089.db2.gz CJOQVCNCIZFZAE-XBJOCOQJSA-N 1 2 679.756 4.809 40 30 KJEBLO CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000150398175 571477189 /nfs/dbraw/zinc/47/71/89/571477189.db2.gz UNUSJZCFQPZSSR-UZWMFBFFSA-N 1 2 667.745 4.811 40 30 KJEBLO CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000150399310 571477521 /nfs/dbraw/zinc/47/75/21/571477521.db2.gz MIYACKMVRFHJCE-UZWMFBFFSA-N 1 2 667.745 4.811 40 30 KJEBLO CCOC(=O)C(=NNc1cc(Cl)ccc1Cl)NCC[NH+]1CCN(C(=NNc2cc(Cl)ccc2Cl)C(=O)OCC)CC1 ZINC000150431524 571493619 /nfs/dbraw/zinc/49/36/19/571493619.db2.gz UJMQHQKJRVYQRI-JWHWKPFMSA-N 1 2 647.391 4.785 40 30 KJEBLO CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000150445898 571500926 /nfs/dbraw/zinc/50/09/26/571500926.db2.gz BEHHQOHOLOVGMO-FMFFXOCNSA-N 1 2 679.756 4.953 40 30 KJEBLO CC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@H](C(=O)N(CC)CC)C1 ZINC000163464213 571535851 /nfs/dbraw/zinc/53/58/51/571535851.db2.gz YVDYIHAHOFDTOE-GDPYIURFSA-N 1 2 643.767 4.987 40 30 KJEBLO CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@H](C(=O)N(CC)CC)C1 ZINC000163464315 571535940 /nfs/dbraw/zinc/53/59/40/571535940.db2.gz YVDYIHAHOFDTOE-QCBZFDABSA-N 1 2 643.767 4.987 40 30 KJEBLO CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)C1 ZINC000163464895 571535902 /nfs/dbraw/zinc/53/59/02/571535902.db2.gz VHJLTFFCUXDAQX-IKQNMSGQSA-N 1 2 643.767 4.987 40 30 KJEBLO CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)C1 ZINC000163465014 571535867 /nfs/dbraw/zinc/53/58/67/571535867.db2.gz VHJLTFFCUXDAQX-FKBXNUFCSA-N 1 2 643.767 4.987 40 30 KJEBLO O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000163527218 571536185 /nfs/dbraw/zinc/53/61/85/571536185.db2.gz NQGGNGLSZNKPAK-UZWMFBFFSA-N 1 2 665.729 4.565 40 30 KJEBLO C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@H](C)C1 ZINC000163527377 571536458 /nfs/dbraw/zinc/53/64/58/571536458.db2.gz CJOQVCNCIZFZAE-RILDQMMFSA-N 1 2 679.756 4.809 40 30 KJEBLO C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000163527492 571536423 /nfs/dbraw/zinc/53/64/23/571536423.db2.gz CJOQVCNCIZFZAE-QIWAXZFOSA-N 1 2 679.756 4.809 40 30 KJEBLO CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000245228883 572205766 /nfs/dbraw/zinc/20/57/66/572205766.db2.gz ICOVFACSVIKABY-RJJQAJHTSA-N 1 2 525.740 4.793 40 30 KJEBLO C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@H]1C ZINC000253575697 572300502 /nfs/dbraw/zinc/30/05/02/572300502.db2.gz UXTNPNSRDOPJRJ-NYFSNJMSSA-N 1 2 679.756 4.809 40 30 KJEBLO C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@H]1C ZINC000253575698 572300473 /nfs/dbraw/zinc/30/04/73/572300473.db2.gz UXTNPNSRDOPJRJ-XBJOCOQJSA-N 1 2 679.756 4.809 40 30 KJEBLO CC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(CC)CC)C1 ZINC000253578825 572300477 /nfs/dbraw/zinc/30/04/77/572300477.db2.gz YVDYIHAHOFDTOE-LJQNGIJISA-N 1 2 643.767 4.987 40 30 KJEBLO CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(CC)CC)C1 ZINC000253578826 572300471 /nfs/dbraw/zinc/30/04/71/572300471.db2.gz YVDYIHAHOFDTOE-MGSWOWDQSA-N 1 2 643.767 4.987 40 30 KJEBLO COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000254907331 572303923 /nfs/dbraw/zinc/30/39/23/572303923.db2.gz XXSRUQSJYMATOX-YOWFULMBSA-N 1 2 536.698 4.630 40 30 KJEBLO C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=[NH+]/CCC4=CCCCC4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O ZINC000257198930 572306096 /nfs/dbraw/zinc/30/60/96/572306096.db2.gz LWMUYIBBERONGO-YAXDAXANSA-N 1 2 641.846 4.542 40 30 KJEBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000261361754 572103749 /nfs/dbraw/zinc/10/37/49/572103749.db2.gz BYMXAJZSUWQGMD-HSZRJFAPSA-O 1 2 513.441 4.650 40 30 KJEBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000261361755 572103508 /nfs/dbraw/zinc/10/35/08/572103508.db2.gz BYMXAJZSUWQGMD-QHCPKHFHSA-O 1 2 513.441 4.650 40 30 KJEBLO O=C1Nc2ccc(Cl)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccc(Cl)cc3)n[n+]12 ZINC000261361795 572103625 /nfs/dbraw/zinc/10/36/25/572103625.db2.gz AYWOMBKMIKWQRZ-DEOSSOPVSA-O 1 2 509.398 4.815 40 30 KJEBLO O=C1Nc2ccc(Cl)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccc(Cl)cc3)n[n+]12 ZINC000261361796 572103523 /nfs/dbraw/zinc/10/35/23/572103523.db2.gz AYWOMBKMIKWQRZ-XMMPIXPASA-O 1 2 509.398 4.815 40 30 KJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261362357 572104218 /nfs/dbraw/zinc/10/42/18/572104218.db2.gz IRCNELXHZOZFSR-KRWDZBQOSA-O 1 2 523.230 4.618 40 30 KJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261362358 572104127 /nfs/dbraw/zinc/10/41/27/572104127.db2.gz IRCNELXHZOZFSR-QGZVFWFLSA-O 1 2 523.230 4.618 40 30 KJEBLO Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000261363541 572105066 /nfs/dbraw/zinc/10/50/66/572105066.db2.gz HKZYBFLWIBHBOL-RUZDIDTESA-O 1 2 533.431 4.579 40 30 KJEBLO Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000261363542 572104982 /nfs/dbraw/zinc/10/49/82/572104982.db2.gz HKZYBFLWIBHBOL-VWLOTQADSA-O 1 2 533.431 4.579 40 30 KJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Cl)cc(Br)c1OC(C)=O ZINC000261365021 572107295 /nfs/dbraw/zinc/10/72/95/572107295.db2.gz PKWJEEMXFXOGFG-JOCHJYFZSA-O 1 2 562.853 4.669 40 30 KJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Cl)cc(Br)c1OC(C)=O ZINC000261365022 572107221 /nfs/dbraw/zinc/10/72/21/572107221.db2.gz PKWJEEMXFXOGFG-QFIPXVFZSA-O 1 2 562.853 4.669 40 30 KJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc(Br)c(OCC)c(OC)c1 ZINC000261365130 572107327 /nfs/dbraw/zinc/10/73/27/572107327.db2.gz QESYZVUIOGAXTJ-DEOSSOPVSA-O 1 2 558.478 4.888 40 30 KJEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc(Br)c(OCC)c(OC)c1 ZINC000261365131 572107403 /nfs/dbraw/zinc/10/74/03/572107403.db2.gz QESYZVUIOGAXTJ-XMMPIXPASA-O 1 2 558.478 4.888 40 30 KJEBLO CC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc1c(O)c2c(O)c(C)c3c(c2c(O)c1/C=N/N1CC[NH+](C)CC1)C(=O)[C@@](C)(O/C=C/[C@@H](C[C@H](C)OC(C)=O)OC)O3 ZINC000263583694 572114866 /nfs/dbraw/zinc/11/48/66/572114866.db2.gz UBECSYVSWIAKFP-IMUOSIQFSA-N 1 2 824.969 4.870 40 30 KJEBLO O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000408549872 572232870 /nfs/dbraw/zinc/23/28/70/572232870.db2.gz AQMSDZPMSHDLBS-GUGHGEDQSA-N 1 2 533.435 4.618 40 30 KJEBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N ZINC000408564931 572251239 /nfs/dbraw/zinc/25/12/39/572251239.db2.gz GMOMVWBLEQOYNG-ARERYJDNSA-N 1 2 532.984 4.758 40 30 KJEBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N ZINC000408564932 572251255 /nfs/dbraw/zinc/25/12/55/572251255.db2.gz GMOMVWBLEQOYNG-DGTBWYNQSA-N 1 2 532.984 4.758 40 30 KJEBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N ZINC000408564933 572251211 /nfs/dbraw/zinc/25/12/11/572251211.db2.gz GMOMVWBLEQOYNG-KTQXQSKJSA-N 1 2 532.984 4.758 40 30 KJEBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N ZINC000408564934 572251173 /nfs/dbraw/zinc/25/11/73/572251173.db2.gz GMOMVWBLEQOYNG-RGOBIPOISA-N 1 2 532.984 4.758 40 30 KJEBLO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=NNc3nc(N4CCCCC4)nc(N4CCOCC4)n3)=C2)cc1C ZINC000408724688 1066560728 /nfs/dbraw/zinc/56/07/28/1066560728.db2.gz AAXRANHINLHHCI-FSIULUKDSA-N 1 2 515.622 4.882 40 30 KJEBLO CNc1c(I)cc(C=[NH+]Nc2ccc3ccccc3n2)cc1I ZINC000408740269 1066576223 /nfs/dbraw/zinc/57/62/23/1066576223.db2.gz FFZSSEPTTWMVNT-UFFVCSGVSA-N 1 2 528.135 4.932 40 30 KJEBLO O=C1/C(=C/c2cc(Br)c(I)o2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000408949620 1066283684 /nfs/dbraw/zinc/28/36/84/1066283684.db2.gz BPGIYUIJSDISNW-ZUGBYVCQSA-N 1 2 602.292 4.973 40 30 KJEBLO COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000408950820 1066730543 /nfs/dbraw/zinc/73/05/43/1066730543.db2.gz GJZLJYNPQWDZNB-ZCHNHGOOSA-N 1 2 502.640 4.812 40 30 KJEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409064259 1066829044 /nfs/dbraw/zinc/82/90/44/1066829044.db2.gz ORDOADKXDSCBEI-WGOQTCKBSA-N 1 2 506.519 4.813 40 30 KJEBLO Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c(C)n1NC(=O)c1ccccc1 ZINC000409212226 1066965852 /nfs/dbraw/zinc/96/58/52/1066965852.db2.gz OBPCCNRBOWRIDM-WNYPXRMOSA-N 1 2 543.693 4.815 40 30 KJEBLO Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c(C)n1-c1ccccn1 ZINC000409241529 1066982027 /nfs/dbraw/zinc/98/20/27/1066982027.db2.gz ODCXRXBCHOBRFW-GHBHLSEMSA-N 1 2 501.656 4.815 40 30 KJEBLO