smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568010 194128255 /nfs/dbraw/zinc/12/82/55/194128255.db2.gz KOFUYPCMQKBHGG-DEOSSOPVSA-N 1 0 486.405 8.254 40 5 JKBBRO CCCCC[NH+](CCCCC)C[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001592059 194129036 /nfs/dbraw/zinc/12/90/36/194129036.db2.gz QTRCDPWLGDAAQS-SANMLTNESA-N 1 0 456.468 7.471 40 5 JKBBRO CCCCCC[NH+](CCCCCC)CCC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000005664757 520074246 /nfs/dbraw/zinc/07/42/46/520074246.db2.gz XOUIYIAZTJFHQA-UHFFFAOYSA-N 1 0 452.082 8.682 40 5 JKBBRO CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1 ZINC000004217561 523634209 /nfs/dbraw/zinc/63/42/09/523634209.db2.gz MAJFXTGRPADJLU-UHFFFAOYSA-N 1 0 474.719 7.612 40 5 in-man JKBBRO Cc1cc([C@H](O)C[NH+](CCCC(C)C)CCCC(C)C)cc2c1ccc1cc(C(C)C)ccc12 ZINC000008602986 525537913 /nfs/dbraw/zinc/53/79/13/525537913.db2.gz SIBCIFVTCGDLLF-JGCGQSQUSA-N 1 0 461.734 8.633 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@H]([C@@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000001745097 553985447 /nfs/dbraw/zinc/98/54/47/553985447.db2.gz VFBMXCBUXZNAED-RPWUZVMVSA-N 1 0 455.986 5.513 40 5 JKBBRO O=C(Nc1ccc(Nc2cc[nH+]cc2)cc1)c1ccc(Nc2ccnc3ccccc32)cc1[N+](=O)[O-] ZINC000013283725 555371537 /nfs/dbraw/zinc/37/15/37/555371537.db2.gz MXGOPNVMLYFVTE-UHFFFAOYSA-N 1 0 476.496 6.278 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016195552 556128943 /nfs/dbraw/zinc/12/89/43/556128943.db2.gz LZKKETMGHYRLPI-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(F)cc1 ZINC000016214657 556129659 /nfs/dbraw/zinc/12/96/59/556129659.db2.gz CKYBCDKHZZISIF-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(Cl)cc1 ZINC000016228216 556130473 /nfs/dbraw/zinc/13/04/73/556130473.db2.gz OKQGJMVODXTPAF-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)c(Cl)c1 ZINC000016525920 556142011 /nfs/dbraw/zinc/14/20/11/556142011.db2.gz OJAOCZIITDCGOA-UHFFFAOYSA-N 1 0 496.394 6.836 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016688689 556152491 /nfs/dbraw/zinc/15/24/91/556152491.db2.gz KOCFWLFHUSEWPM-UHFFFAOYSA-N 1 0 490.387 6.081 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1Cl ZINC000016689262 556152727 /nfs/dbraw/zinc/15/27/27/556152727.db2.gz SYTDVWWMOJKDRR-UHFFFAOYSA-N 1 0 490.387 6.081 40 5 JKBBRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000059559260 569606948 /nfs/dbraw/zinc/60/69/48/569606948.db2.gz VTMJEPRRNBKIGW-UHFFFAOYSA-N 1 0 499.615 5.160 40 5 JKBBRO CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4N(CC[N+](C)(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000103941716 569839547 /nfs/dbraw/zinc/83/95/47/569839547.db2.gz VUNLYSHYFRFNNU-UMJUAOIRSA-N 1 0 471.794 7.130 40 5 JKBBRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000225506871 570000914 /nfs/dbraw/zinc/00/09/14/570000914.db2.gz AUSVAFMRJLCAPO-UHFFFAOYSA-N 1 0 451.567 5.300 40 5 JKBBRO O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000225536905 570003628 /nfs/dbraw/zinc/00/36/28/570003628.db2.gz NOKUCGDPUQRCSN-UHFFFAOYSA-N 1 0 451.567 5.300 40 5 JKBBRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537662 570003692 /nfs/dbraw/zinc/00/36/92/570003692.db2.gz CAGRUAQKMNELLP-JOCHJYFZSA-N 1 0 479.621 6.079 40 5 JKBBRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000225537460 570003718 /nfs/dbraw/zinc/00/37/18/570003718.db2.gz TWCBMPQQLJPSBP-UHFFFAOYSA-N 1 0 465.594 5.690 40 5 JKBBRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537620 570003725 /nfs/dbraw/zinc/00/37/25/570003725.db2.gz DOKANXSXMKKCFW-QFIPXVFZSA-N 1 0 479.621 5.936 40 5 JKBBRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000225537729 570003733 /nfs/dbraw/zinc/00/37/33/570003733.db2.gz QUGOSXLWSHSQBY-UHFFFAOYSA-N 1 0 479.621 6.080 40 5 JKBBRO COc1ccc(C[N+]2(C[C@@H](O)COc3ccc(C(C)(C)CC(C)(C)C)cc3)CCCCCC2)cc1 ZINC000226068819 570035411 /nfs/dbraw/zinc/03/54/11/570035411.db2.gz ZOULSBOUBGERJY-HHHXNRCGSA-N 1 0 482.729 6.740 40 5 JKBBRO Cc1ccc(C[N+](C)(C)C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 ZINC000226069537 570035528 /nfs/dbraw/zinc/03/55/28/570035528.db2.gz FUGKAFIGQLADNH-AREMUKBSSA-N 1 0 456.691 5.742 40 5 JKBBRO CC1CC[N+](Cc2ccccc2)(C[C@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226069247 570035579 /nfs/dbraw/zinc/03/55/79/570035579.db2.gz JSZIWKFUMSQFJS-DQXUUOSFSA-N 1 0 496.756 6.604 40 5 JKBBRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1 ZINC000226070389 570035658 /nfs/dbraw/zinc/03/56/58/570035658.db2.gz NHNUGWJDVFCBSD-DEOSSOPVSA-N 1 0 460.654 5.454 40 5 JKBBRO Cc1ccc(C[N+]2(C[C@@H](O)COc3ccc(C(C)(C)C)cc3C(C)(C)C)CCCCCC2)cc1 ZINC000226070998 570035745 /nfs/dbraw/zinc/03/57/45/570035745.db2.gz AKPNNDZUVMKFHV-HHHXNRCGSA-N 1 0 466.730 6.921 40 5 JKBBRO CC1CC[N+](Cc2ccc([N+](=O)[O-])cc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000226072326 570035788 /nfs/dbraw/zinc/03/57/88/570035788.db2.gz HVUAMWJYFYBZIY-AUSLDBMVSA-N 1 0 461.582 5.448 40 5 JKBBRO COc1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCC(C)CC2)c(C(C)(C)C)c1 ZINC000226071404 570035852 /nfs/dbraw/zinc/03/58/52/570035852.db2.gz KIIOGSWWJJBNPS-OCQNAOBNSA-N 1 0 471.618 5.088 40 5 JKBBRO CCCC[NH+](CCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000001567995 194128353 /nfs/dbraw/zinc/12/83/53/194128353.db2.gz QERFQVNVCOEHSF-DEOSSOPVSA-N 1 0 485.512 7.966 40 5 JKBBRO CCC[NH+](CCC)C[C@H](O)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2ccccc21 ZINC000001568040 194128370 /nfs/dbraw/zinc/12/83/70/194128370.db2.gz ZMRWWRVSRZGMHZ-NRFANRHFSA-N 1 0 457.458 7.186 40 5 JKBBRO CCCCC[NH+](CCCCC)C[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001593474 194129024 /nfs/dbraw/zinc/12/90/24/194129024.db2.gz QTRCDPWLGDAAQS-AREMUKBSSA-N 1 0 456.468 7.471 40 5 JKBBRO CCCCC[NH+](CCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729677 194132521 /nfs/dbraw/zinc/13/25/21/194132521.db2.gz NOUFWEXHTCTUAU-NFQMXDRXSA-N 1 0 470.495 7.860 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004428640 194390139 /nfs/dbraw/zinc/39/01/39/194390139.db2.gz RVSFSXIOJOWXMC-MNNSJKJDSA-N 1 0 498.549 8.640 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@@H](C)[C@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000004416729 520075583 /nfs/dbraw/zinc/07/55/83/520075583.db2.gz HYENTMFFSJYOKN-UBOZLPQGSA-N 1 0 475.761 9.309 40 5 JKBBRO CCCCC[NH+](CCCCC)C[C@@H](O)c1cccc2c3ccccc3c(Br)cc21 ZINC000008655884 520163349 /nfs/dbraw/zinc/16/33/49/520163349.db2.gz CDIKRMYOLOQRCQ-AREMUKBSSA-N 1 0 456.468 7.471 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@@H]([C@H](c1ccccc1[N+](=O)[O-])N1CCCCC1)N1CCCCC1 ZINC000001578751 553979127 /nfs/dbraw/zinc/97/91/27/553979127.db2.gz ONCGYVZSXREYSS-BJKOFHAPSA-N 1 0 455.986 5.513 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@H]([C@H](c1ccccc1[N+](=O)[O-])N1CCCCC1)N1CCCCC1 ZINC000001578749 553979152 /nfs/dbraw/zinc/97/91/52/553979152.db2.gz ONCGYVZSXREYSS-ZEQRLZLVSA-N 1 0 455.986 5.513 40 5 JKBBRO FC(F)(F)c1ccc2cc([C@]3(C4CC[NH2+]CC4)CCCO3)c3ccc(C(F)(F)F)cc3c2c1 ZINC000002022790 554008810 /nfs/dbraw/zinc/00/88/10/554008810.db2.gz QFOCJDRSIHDXFR-HSZRJFAPSA-N 1 0 467.453 7.036 40 5 JKBBRO O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154387 555674212 /nfs/dbraw/zinc/67/42/12/555674212.db2.gz OXIZXTGQQXJHRF-XBXARRHUSA-N 1 0 487.343 5.223 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(Br)cc3)o2)c(Cl)c1 ZINC000022076608 555871652 /nfs/dbraw/zinc/87/16/52/555871652.db2.gz UOFJMPCTNUJANT-UHFFFAOYSA-N 1 0 450.720 5.472 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1c(F)cccc1Cl ZINC000016196285 556128842 /nfs/dbraw/zinc/12/88/42/556128842.db2.gz FGNLKBJIHBTQJJ-UHFFFAOYSA-N 1 0 494.350 5.830 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000016214636 556129466 /nfs/dbraw/zinc/12/94/66/556129466.db2.gz KFWMJJDSRCSEDD-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccc(Cl)c1 ZINC000016214789 556129488 /nfs/dbraw/zinc/12/94/88/556129488.db2.gz RXFIJZDTSOMDRH-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(F)cc1 ZINC000016228223 556130445 /nfs/dbraw/zinc/13/04/45/556130445.db2.gz PUDXBIWRFQCGKT-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1C ZINC000016362773 556136612 /nfs/dbraw/zinc/13/66/12/556136612.db2.gz TUVWCAAEXZPXDL-UHFFFAOYSA-N 1 0 455.942 5.346 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(Cl)c1 ZINC000016401590 556138321 /nfs/dbraw/zinc/13/83/21/556138321.db2.gz DVUCKFPQTCVUQN-UHFFFAOYSA-N 1 0 480.779 6.336 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000016401811 556138331 /nfs/dbraw/zinc/13/83/31/556138331.db2.gz OMXPZVIMKXBMDQ-UHFFFAOYSA-N 1 0 480.779 6.336 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(F)cc2)c(Cl)c1 ZINC000016401813 556138392 /nfs/dbraw/zinc/13/83/92/556138392.db2.gz HWOWDTPRLVBLNG-UHFFFAOYSA-N 1 0 464.324 5.821 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2)c(Cl)c1 ZINC000016480532 556140316 /nfs/dbraw/zinc/14/03/16/556140316.db2.gz QYJDTWCQMIPEKS-UHFFFAOYSA-N 1 0 490.785 5.791 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1F ZINC000016688744 556152375 /nfs/dbraw/zinc/15/23/75/556152375.db2.gz YWVYTVKSEWQZKN-UHFFFAOYSA-N 1 0 473.932 5.567 40 5 JKBBRO O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1Cl ZINC000015771327 563011681 /nfs/dbraw/zinc/01/16/81/563011681.db2.gz HXOBKEJHWPCMOX-UHFFFAOYSA-N 1 0 477.971 7.585 40 5 JKBBRO c1c[n+](-c2ccc3ccc4cccc5ccc2c3c45)cn1-c1ccc2ccc3cccc4ccc1c2c34 ZINC000095101092 569721719 /nfs/dbraw/zinc/72/17/19/569721719.db2.gz VYKZLHYRPYPHHB-UHFFFAOYSA-N 1 0 469.567 8.549 40 5 JKBBRO C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225507302 570000881 /nfs/dbraw/zinc/00/08/81/570000881.db2.gz ONIHOLOVMMJRCJ-OAQYLSRUSA-N 1 0 465.594 5.689 40 5 JKBBRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506814 570000912 /nfs/dbraw/zinc/00/09/12/570000912.db2.gz LSZDVCGUFRSNPG-OYRHEFFESA-N 1 0 465.594 5.402 40 5 JKBBRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537271 570003590 /nfs/dbraw/zinc/00/35/90/570003590.db2.gz MKSUAUWGOCWRGV-VXKWHMMOSA-N 1 0 479.621 5.792 40 5 JKBBRO COc1ccc(C[N+]2(C[C@H](O)COc3ccc(C(C)(C)CC(C)(C)C)cc3)CCCCCC2)cc1 ZINC000226068831 570035493 /nfs/dbraw/zinc/03/54/93/570035493.db2.gz ZOULSBOUBGERJY-MHZLTWQESA-N 1 0 482.729 6.740 40 5 JKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(Cc3ccccc3)CCCC2)cc1 ZINC000226069432 570035524 /nfs/dbraw/zinc/03/55/24/570035524.db2.gz HQKLXIGLWUQFDE-HHHXNRCGSA-N 1 0 468.702 5.968 40 5 JKBBRO CC[N+](CC)(Cc1ccccc1)C[C@@H](O)COCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000226069203 570035574 /nfs/dbraw/zinc/03/55/74/570035574.db2.gz RBMBHVGHRLSEJY-HHHXNRCGSA-N 1 0 470.718 6.214 40 5 JKBBRO COc1ccc(C[N+]2(C[C@H](O)COc3ccc(C(C)(C)C)cc3C(C)(C)C)CCCC2)cc1 ZINC000226070909 570035741 /nfs/dbraw/zinc/03/57/41/570035741.db2.gz KWJXPWPHKJYWQS-DEOSSOPVSA-N 1 0 454.675 5.841 40 5 JKBBRO COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCC(C)CC2)c(C(C)(C)C)c1 ZINC000226071393 570035784 /nfs/dbraw/zinc/03/57/84/570035784.db2.gz KIIOGSWWJJBNPS-OTQLNIJOSA-N 1 0 471.618 5.088 40 5 JKBBRO Cc1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226071832 570035857 /nfs/dbraw/zinc/03/58/57/570035857.db2.gz ZGOOKMJGURPENR-XMMPIXPASA-N 1 0 455.619 5.531 40 5 JKBBRO C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408993274 570094655 /nfs/dbraw/zinc/09/46/55/570094655.db2.gz WAAARRPYOQUKOD-IBGZPJMESA-N 1 0 490.379 5.128 40 5 JKBBRO COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[N+](Cc3ccccc3)(Cc3ccccc3)CC1)C2 ZINC000022058265 717113155 /nfs/dbraw/zinc/11/31/55/717113155.db2.gz UDDYCDNLGYWNNO-MHZLTWQESA-N 1 0 470.633 6.076 40 5 JKBBRO CCCCCC[NH+](CCCCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004428569 194390026 /nfs/dbraw/zinc/39/00/26/194390026.db2.gz FIZUOZHXUSLCGE-UHFFFAOYSA-N 1 0 482.506 8.401 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004803438 520075712 /nfs/dbraw/zinc/07/57/12/520075712.db2.gz ZFIWQAFBIFLDTN-JOCHJYFZSA-N 1 0 496.533 8.789 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@H]([C@@H](c1ccccc1[N+](=O)[O-])N1CCCCC1)N1CCCCC1 ZINC000001578750 553979179 /nfs/dbraw/zinc/97/91/79/553979179.db2.gz ONCGYVZSXREYSS-RPWUZVMVSA-N 1 0 455.986 5.513 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@@H]([C@@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000001745103 553985423 /nfs/dbraw/zinc/98/54/23/553985423.db2.gz VFBMXCBUXZNAED-DNQXCXABSA-N 1 0 455.986 5.513 40 5 JKBBRO COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000002121371 554056188 /nfs/dbraw/zinc/05/61/88/554056188.db2.gz DOTASAVNOLKOGW-WVQWTBLQSA-N 1 0 494.696 6.125 40 5 JKBBRO CCOc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1 ZINC000022076878 555871577 /nfs/dbraw/zinc/87/15/77/555871577.db2.gz FXNNOCTZHXYPES-UHFFFAOYSA-N 1 0 455.942 5.428 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1cccs1 ZINC000022107537 555874287 /nfs/dbraw/zinc/87/42/87/555874287.db2.gz GELSQJURBCAYLU-UHFFFAOYSA-N 1 0 482.389 5.752 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1F ZINC000016195884 556128990 /nfs/dbraw/zinc/12/89/90/556128990.db2.gz AZNKIXSZZCNMCP-UHFFFAOYSA-N 1 0 494.350 5.830 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)nc1 ZINC000016214764 556129455 /nfs/dbraw/zinc/12/94/55/556129455.db2.gz PEMZPEWFKWBACO-UHFFFAOYSA-N 1 0 477.348 5.086 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(F)cc1Cl ZINC000016214742 556129498 /nfs/dbraw/zinc/12/94/98/556129498.db2.gz WOPSFIYIOLNGTG-UHFFFAOYSA-N 1 0 494.350 5.830 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000016480529 556140355 /nfs/dbraw/zinc/14/03/55/556140355.db2.gz YVXOIQABIDCNFL-UHFFFAOYSA-N 1 0 456.340 5.138 40 5 JKBBRO CCCCC[NH+](CCCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000016943228 556181666 /nfs/dbraw/zinc/18/16/66/556181666.db2.gz ORIJKPVNLCWKRL-FQEVSTJZSA-N 1 0 468.479 8.009 40 5 JKBBRO CC1=C[C@@H](C[NH2+]Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000030883358 556387080 /nfs/dbraw/zinc/38/70/80/556387080.db2.gz FPSYWESTPCXAEH-FIXSFTCYSA-N 1 0 461.566 5.227 40 5 biogenic,in-vitro JKBBRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000008648967 562948512 /nfs/dbraw/zinc/94/85/12/562948512.db2.gz QERFQVNVCOEHSF-XMMPIXPASA-N 1 0 485.512 7.966 40 5 JKBBRO CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4N(CC[N+](C)(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000103941711 569839552 /nfs/dbraw/zinc/83/95/52/569839552.db2.gz VUNLYSHYFRFNNU-PCGDMHJXSA-N 1 0 471.794 7.130 40 5 JKBBRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225507212 570000885 /nfs/dbraw/zinc/00/08/85/570000885.db2.gz GVUZVPZNPXPOSQ-OAQYLSRUSA-N 1 0 465.594 5.546 40 5 JKBBRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000225507065 570000891 /nfs/dbraw/zinc/00/08/91/570000891.db2.gz XZWPYXGXBCVUAF-UHFFFAOYSA-N 1 0 451.567 5.300 40 5 JKBBRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225507248 570000893 /nfs/dbraw/zinc/00/08/93/570000893.db2.gz GVUZVPZNPXPOSQ-NRFANRHFSA-N 1 0 465.594 5.546 40 5 JKBBRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506841 570000915 /nfs/dbraw/zinc/00/09/15/570000915.db2.gz LSZDVCGUFRSNPG-SFTDATJTSA-N 1 0 465.594 5.402 40 5 JKBBRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)CC1 ZINC000225537003 570003580 /nfs/dbraw/zinc/00/35/80/570003580.db2.gz YVLOHCNAKAFNBC-UHFFFAOYSA-N 1 0 465.594 5.546 40 5 JKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)Cc2ccc(F)cc2)cc1 ZINC000226069519 570035514 /nfs/dbraw/zinc/03/55/14/570035514.db2.gz AGHHCSBDKOSFQR-RUZDIDTESA-N 1 0 460.654 5.572 40 5 JKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)cc1 ZINC000226069508 570035547 /nfs/dbraw/zinc/03/55/47/570035547.db2.gz AGHHCSBDKOSFQR-VWLOTQADSA-N 1 0 460.654 5.572 40 5 JKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(Cc3ccccc3)CCCC2)cc1 ZINC000226069420 570035549 /nfs/dbraw/zinc/03/55/49/570035549.db2.gz HQKLXIGLWUQFDE-MHZLTWQESA-N 1 0 468.702 5.968 40 5 JKBBRO CC[N+](CC)(Cc1ccccc1)C[C@@H](O)COCCOc1ccc(C(C)(C)C)cc1C(C)(C)C ZINC000226070060 570035610 /nfs/dbraw/zinc/03/56/10/570035610.db2.gz RMTWXAVQBGQIFW-AREMUKBSSA-N 1 0 470.718 6.095 40 5 JKBBRO Cc1ccc(C[N+](C)(C)C[C@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1 ZINC000226070373 570035631 /nfs/dbraw/zinc/03/56/31/570035631.db2.gz UBKBWXHKDJPUNV-VWLOTQADSA-N 1 0 456.691 5.623 40 5 JKBBRO Cc1ccc(C[N+]2(C[C@H](O)COc3ccc(C(C)(C)C)cc3C(C)(C)C)CCCCCC2)cc1 ZINC000226071010 570035743 /nfs/dbraw/zinc/03/57/43/570035743.db2.gz AKPNNDZUVMKFHV-MHZLTWQESA-N 1 0 466.730 6.921 40 5 JKBBRO Cc1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCC(C)CC2)c(C(C)(C)C)c1 ZINC000226071646 570035769 /nfs/dbraw/zinc/03/57/69/570035769.db2.gz URLJCWWBJVHSAE-CECITJQSSA-N 1 0 455.619 5.387 40 5 JKBBRO C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408993276 570094729 /nfs/dbraw/zinc/09/47/29/570094729.db2.gz WAAARRPYOQUKOD-LJQANCHMSA-N 1 0 490.379 5.128 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@H](C)[C@@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000004416733 520074786 /nfs/dbraw/zinc/07/47/86/520074786.db2.gz HYENTMFFSJYOKN-UTONBFNKSA-N 1 0 475.761 9.309 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@@H]([C@@H](c1ccccc1[N+](=O)[O-])N1CCCCC1)N1CCCCC1 ZINC000001578752 553979138 /nfs/dbraw/zinc/97/91/38/553979138.db2.gz ONCGYVZSXREYSS-DNQXCXABSA-N 1 0 455.986 5.513 40 5 JKBBRO Cc1cc([C@@H](O)C[NH+](CCCC(C)C)CCCC(C)C)cc2c1ccc1cc(C(C)C)ccc12 ZINC000001700116 553983701 /nfs/dbraw/zinc/98/37/01/553983701.db2.gz SIBCIFVTCGDLLF-YTTGMZPUSA-N 1 0 461.734 8.633 40 5 JKBBRO COc1c2c(cc3c1[C@@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000009043455 554869810 /nfs/dbraw/zinc/86/98/10/554869810.db2.gz DOTASAVNOLKOGW-QTLGCAHFSA-N 1 0 494.696 6.125 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1Cl ZINC000016214912 556129619 /nfs/dbraw/zinc/12/96/19/556129619.db2.gz PEEWGXWYBCYNBX-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1F ZINC000016228292 556130483 /nfs/dbraw/zinc/13/04/83/556130483.db2.gz GBZGTJHZXQZSEY-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(Cl)cc1Cl ZINC000016228241 556130520 /nfs/dbraw/zinc/13/05/20/556130520.db2.gz QLGVCQKRAGPBLG-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccc(F)cc2)cc1 ZINC000016401803 556138354 /nfs/dbraw/zinc/13/83/54/556138354.db2.gz FQSYJJZEBWJYGZ-UHFFFAOYSA-N 1 0 474.330 5.277 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016401801 556138399 /nfs/dbraw/zinc/13/83/99/556138399.db2.gz MGGHYCRBZFXFBU-UHFFFAOYSA-N 1 0 490.785 5.791 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)cc1 ZINC000016449975 556139436 /nfs/dbraw/zinc/13/94/36/556139436.db2.gz POWRMPJDIPYYLQ-UHFFFAOYSA-N 1 0 474.330 5.277 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1 ZINC000016688631 556152346 /nfs/dbraw/zinc/15/23/46/556152346.db2.gz IVLBQYCFLZJOLQ-UHFFFAOYSA-N 1 0 455.942 5.428 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1Cl ZINC000016689260 556152719 /nfs/dbraw/zinc/15/27/19/556152719.db2.gz QPJNEOQBXSVLOG-UHFFFAOYSA-N 1 0 455.942 5.428 40 5 JKBBRO CCC[NH+](CCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000017109614 556217281 /nfs/dbraw/zinc/21/72/81/556217281.db2.gz BCMHRHQLBDERSR-JOCHJYFZSA-N 1 0 458.351 7.474 40 5 JKBBRO CCCC[NH+](CCCC)CC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000017109609 556217286 /nfs/dbraw/zinc/21/72/86/556217286.db2.gz ZPXSVBCFYDHSQL-RUZDIDTESA-N 1 0 499.539 8.356 40 5 JKBBRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225507347 570000828 /nfs/dbraw/zinc/00/08/28/570000828.db2.gz ONIHOLOVMMJRCJ-NRFANRHFSA-N 1 0 465.594 5.689 40 5 JKBBRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000225537302 570003578 /nfs/dbraw/zinc/00/35/78/570003578.db2.gz YDNZIKJTXCJSSH-UHFFFAOYSA-N 1 0 465.594 5.690 40 5 JKBBRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537213 570003593 /nfs/dbraw/zinc/00/35/93/570003593.db2.gz MKSUAUWGOCWRGV-FGZHOGPDSA-N 1 0 479.621 5.792 40 5 JKBBRO CC[N+](CC)(Cc1ccccc1)C[C@H](O)COCCOc1ccc(C(C)(C)C)cc1C(C)(C)C ZINC000226070073 570035554 /nfs/dbraw/zinc/03/55/54/570035554.db2.gz RMTWXAVQBGQIFW-SANMLTNESA-N 1 0 470.718 6.095 40 5 JKBBRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1 ZINC000226070401 570035673 /nfs/dbraw/zinc/03/56/73/570035673.db2.gz NHNUGWJDVFCBSD-XMMPIXPASA-N 1 0 460.654 5.454 40 5 JKBBRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(Cc3ccccc3)CCCC2)c(C(C)(C)C)c1 ZINC000226070105 570035732 /nfs/dbraw/zinc/03/57/32/570035732.db2.gz XOYNYZGNBLHWSO-AREMUKBSSA-N 1 0 468.702 5.849 40 5 JKBBRO CC(C)(C)c1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCC2)c(C(C)(C)C)c1 ZINC000226070939 570035754 /nfs/dbraw/zinc/03/57/54/570035754.db2.gz RYJPAJWXJAPMHT-DEOSSOPVSA-N 1 0 469.646 5.740 40 5 JKBBRO COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[N+](Cc3ccccc3)(Cc3ccccc3)CC1)C2 ZINC000022058262 717113020 /nfs/dbraw/zinc/11/30/20/717113020.db2.gz UDDYCDNLGYWNNO-HHHXNRCGSA-N 1 0 470.633 6.076 40 5 JKBBRO CCCCC[NH+](CCCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001593475 194128935 /nfs/dbraw/zinc/12/89/35/194128935.db2.gz ORIJKPVNLCWKRL-HXUWFJFHSA-N 1 0 468.479 8.009 40 5 JKBBRO CC[N+]1(C)CC[C@@](O)(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000001638165 194130087 /nfs/dbraw/zinc/13/00/87/194130087.db2.gz ATTLRCVUJOHHKI-ABQCGAOJSA-N 1 0 462.224 5.857 40 5 JKBBRO CCCCC[NH+](CCCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729529 194132144 /nfs/dbraw/zinc/13/21/44/194132144.db2.gz YZMHVVABFHELFO-UHFFFAOYSA-N 1 0 454.452 7.621 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004428638 194390023 /nfs/dbraw/zinc/39/00/23/194390023.db2.gz RVSFSXIOJOWXMC-ZTOMLWHTSA-N 1 0 498.549 8.640 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004428641 194390092 /nfs/dbraw/zinc/39/00/92/194390092.db2.gz RVSFSXIOJOWXMC-PZGXJGMVSA-N 1 0 498.549 8.640 40 5 JKBBRO CCCCCC[NH+](CCCCCC)C[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000008603362 520075426 /nfs/dbraw/zinc/07/54/26/520075426.db2.gz IUUPQDQLSMAILL-MUUNZHRXSA-N 1 0 484.522 8.252 40 5 JKBBRO O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCC([NH+]3CCCC3)CC2)ccc1[N+](=O)[O-] ZINC000020437017 527463826 /nfs/dbraw/zinc/46/38/26/527463826.db2.gz XNTABJZGBWCIKU-UHFFFAOYSA-N 1 0 495.583 5.026 40 5 JKBBRO CCOc1cc2c(OCc3ccccc3)cc3c4cc(OC)c(OC)cc4c[n+](C)c3c2cc1OC ZINC000001582264 553979493 /nfs/dbraw/zinc/97/94/93/553979493.db2.gz OJMWIQSPZOCJKJ-UHFFFAOYSA-N 1 0 484.572 5.974 40 5 JKBBRO COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000009043459 554869723 /nfs/dbraw/zinc/86/97/23/554869723.db2.gz DOTASAVNOLKOGW-OWAUWMPXSA-N 1 0 494.696 6.125 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1 ZINC000016195706 556128815 /nfs/dbraw/zinc/12/88/15/556128815.db2.gz UGZSAYPAHBSSKR-UHFFFAOYSA-N 1 0 486.366 5.147 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(C)cc1 ZINC000016292474 556133979 /nfs/dbraw/zinc/13/39/79/556133979.db2.gz LDGAJPABRSBMHP-UHFFFAOYSA-N 1 0 455.942 5.346 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccc(C)c1 ZINC000016349324 556136341 /nfs/dbraw/zinc/13/63/41/556136341.db2.gz NOADNUCSMPAFPD-UHFFFAOYSA-N 1 0 455.942 5.346 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)c(Cl)c1 ZINC000016399619 556137514 /nfs/dbraw/zinc/13/75/14/556137514.db2.gz XXUVODAJWJRGPL-UHFFFAOYSA-N 1 0 480.779 6.336 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000016449973 556139448 /nfs/dbraw/zinc/13/94/48/556139448.db2.gz CVPZWZWORICYFY-UHFFFAOYSA-N 1 0 490.785 5.791 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3)ccc3ccccc32)c(Cl)c1 ZINC000016480630 556140350 /nfs/dbraw/zinc/14/03/50/556140350.db2.gz SRUFOPRDIXRUGH-UHFFFAOYSA-N 1 0 461.949 6.182 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)c(Cl)c1 ZINC000016525916 556142030 /nfs/dbraw/zinc/14/20/30/556142030.db2.gz AUCJOSSYXOFAPF-UHFFFAOYSA-N 1 0 496.394 6.836 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000016525906 556142049 /nfs/dbraw/zinc/14/20/49/556142049.db2.gz PAOWGUOAYVIALR-UHFFFAOYSA-N 1 0 461.949 6.182 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688464 556152017 /nfs/dbraw/zinc/15/20/17/556152017.db2.gz OQNWRSDDPUESAB-UHFFFAOYSA-N 1 0 490.387 6.081 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCC ZINC000016688368 556152071 /nfs/dbraw/zinc/15/20/71/556152071.db2.gz IKUKJGHVBIURQE-UHFFFAOYSA-N 1 0 472.767 5.010 40 5 JKBBRO c1ccc2c(c1)nc1cc(NC3CCCCC3)/c(=[NH+]/C3CCCCC3)cc-1n2C1CCCCC1 ZINC000018088003 556285854 /nfs/dbraw/zinc/28/58/54/556285854.db2.gz IZLNCLWMFBBEFY-QVAGMWBUSA-N 1 0 456.678 7.624 40 5 JKBBRO O=C(O[C@@H]1CC2CC[N+]1(CCCOc1ccccc1)CC2)C(O)(c1cccs1)c1cccs1 ZINC000117027961 569862845 /nfs/dbraw/zinc/86/28/45/569862845.db2.gz NZEQHVXFILCVRD-CLBCXVIASA-N 1 0 484.663 5.014 40 5 JKBBRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)CC1 ZINC000225506552 570000732 /nfs/dbraw/zinc/00/07/32/570000732.db2.gz VEESQDZCVILRNA-UHFFFAOYSA-N 1 0 451.567 5.156 40 5 JKBBRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506638 570000904 /nfs/dbraw/zinc/00/09/04/570000904.db2.gz PFCTYKAVBTUFBD-FQEVSTJZSA-N 1 0 451.567 5.156 40 5 JKBBRO O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000225507380 570000916 /nfs/dbraw/zinc/00/09/16/570000916.db2.gz AQVYNQZDGKHQPW-UHFFFAOYSA-N 1 0 465.594 5.690 40 5 JKBBRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537050 570003588 /nfs/dbraw/zinc/00/35/88/570003588.db2.gz BPJZTLYNLNYBJN-OAQYLSRUSA-N 1 0 465.594 5.546 40 5 JKBBRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)CC1 ZINC000225537548 570003706 /nfs/dbraw/zinc/00/37/06/570003706.db2.gz KXDRGLCWNGGUDP-UHFFFAOYSA-N 1 0 479.621 5.936 40 5 JKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1 ZINC000226069310 570035516 /nfs/dbraw/zinc/03/55/16/570035516.db2.gz KANDBEBFPLQTOH-GDLZYMKVSA-N 1 0 496.756 6.748 40 5 JKBBRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(Cc3ccccc3)CCCC2)c(C(C)(C)C)c1 ZINC000226070092 570035639 /nfs/dbraw/zinc/03/56/39/570035639.db2.gz XOYNYZGNBLHWSO-SANMLTNESA-N 1 0 468.702 5.849 40 5 JKBBRO COc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000226071071 570035675 /nfs/dbraw/zinc/03/56/75/570035675.db2.gz LMAANUVSXYHNCW-GNNRUUDYSA-N 1 0 450.643 5.179 40 5 JKBBRO CC(C)(C)c1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCC2)c(C(C)(C)C)c1 ZINC000226070949 570035687 /nfs/dbraw/zinc/03/56/87/570035687.db2.gz RYJPAJWXJAPMHT-XMMPIXPASA-N 1 0 469.646 5.740 40 5 JKBBRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226070283 570035722 /nfs/dbraw/zinc/03/57/22/570035722.db2.gz YCYHGACSDOBDBC-MUUNZHRXSA-N 1 0 496.756 6.629 40 5 JKBBRO O=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCCCC2)cc1 ZINC000226072252 570035805 /nfs/dbraw/zinc/03/58/05/570035805.db2.gz WULCCOGOFVCLJX-MHZLTWQESA-N 1 0 461.582 5.593 40 5 JKBBRO CCCC[NH+](CCCC)CC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568023 194128405 /nfs/dbraw/zinc/12/84/05/194128405.db2.gz ZPXSVBCFYDHSQL-VWLOTQADSA-N 1 0 499.539 8.356 40 5 JKBBRO Cc1c2[nH]c3ccccc3c2c(C)c2c[n+](Cc3ccc(I)cc3)ccc12 ZINC000001608478 194129222 /nfs/dbraw/zinc/12/92/22/194129222.db2.gz FXOCKHXNAJASED-UHFFFAOYSA-O 1 0 463.342 6.032 40 5 JKBBRO CCCCC[NH+](CCCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729676 194132541 /nfs/dbraw/zinc/13/25/41/194132541.db2.gz NOUFWEXHTCTUAU-CCLHPLFOSA-N 1 0 470.495 7.860 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000008615119 520074272 /nfs/dbraw/zinc/07/42/72/520074272.db2.gz ZFIWQAFBIFLDTN-QFIPXVFZSA-N 1 0 496.533 8.789 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@@H](C)[C@@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000004416732 520075791 /nfs/dbraw/zinc/07/57/91/520075791.db2.gz HYENTMFFSJYOKN-OOOSNSGVSA-N 1 0 475.761 9.309 40 5 JKBBRO CCOc1ccc(N(C)c2ccc(/C=C/c3ccc4c5ccc(C)nc5ccc4[n+]3C)cc2)cc1 ZINC000016691598 521022224 /nfs/dbraw/zinc/02/22/24/521022224.db2.gz FBJLTDSKYVDOAD-UHFFFAOYSA-N 1 0 460.601 6.858 40 5 JKBBRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000044873374 526656237 /nfs/dbraw/zinc/65/62/37/526656237.db2.gz NPTACGGHULBTLH-ZXVVBBHZSA-N 1 0 455.558 5.438 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@H]([C@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000001745093 553985342 /nfs/dbraw/zinc/98/53/42/553985342.db2.gz VFBMXCBUXZNAED-ZEQRLZLVSA-N 1 0 455.986 5.513 40 5 JKBBRO O=C(c1ccc(Cl)cc1)[C@@H]([C@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000001745100 553985398 /nfs/dbraw/zinc/98/53/98/553985398.db2.gz VFBMXCBUXZNAED-BJKOFHAPSA-N 1 0 455.986 5.513 40 5 JKBBRO C[N+]1(Cc2ccc(-c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)CCc2[nH]c3ccccc3c2C1 ZINC000002417539 554196304 /nfs/dbraw/zinc/19/63/04/554196304.db2.gz KBRGZSAZDRCZAM-UHFFFAOYSA-N 1 0 466.521 5.496 40 5 JKBBRO O=C(Nc1ccc(Nc2cc[nH+]cc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc32)cc1 ZINC000005103461 554486621 /nfs/dbraw/zinc/48/66/21/554486621.db2.gz KUBNLSZSAIOAMS-UHFFFAOYSA-N 1 0 476.496 6.278 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccs1 ZINC000022076351 555871688 /nfs/dbraw/zinc/87/16/88/555871688.db2.gz FEMCDILVPYTKOS-UHFFFAOYSA-N 1 0 461.971 5.489 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCCc1ccccc1 ZINC000022107648 555874397 /nfs/dbraw/zinc/87/43/97/555874397.db2.gz CJDKTBUKTYUFDL-UHFFFAOYSA-N 1 0 455.942 5.080 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1F ZINC000016195882 556128916 /nfs/dbraw/zinc/12/89/16/556128916.db2.gz CZSLEBUGSYCSQM-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1c(F)cccc1Cl ZINC000016196282 556128926 /nfs/dbraw/zinc/12/89/26/556128926.db2.gz BWOHSVPOAMIYFN-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016195485 556128935 /nfs/dbraw/zinc/12/89/35/556128935.db2.gz AIEZNWKGFKMDTE-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016196307 556129003 /nfs/dbraw/zinc/12/90/03/556129003.db2.gz PNJKABFVBXRGJY-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1 ZINC000016195733 556129009 /nfs/dbraw/zinc/12/90/09/556129009.db2.gz VMRQNYXKPMPVQP-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016214701 556129432 /nfs/dbraw/zinc/12/94/32/556129432.db2.gz CMUMBZBMHXJREH-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1F ZINC000016214951 556129596 /nfs/dbraw/zinc/12/95/96/556129596.db2.gz ICWWFTKKOQOZOG-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1Cl ZINC000016214739 556129603 /nfs/dbraw/zinc/12/96/03/556129603.db2.gz TWXJLSDWVABDHD-UHFFFAOYSA-N 1 0 459.905 5.177 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000016449673 556139465 /nfs/dbraw/zinc/13/94/65/556139465.db2.gz IAJRVTASVDBNFQ-UHFFFAOYSA-N 1 0 480.779 6.336 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)cc1 ZINC000016525912 556142024 /nfs/dbraw/zinc/14/20/24/556142024.db2.gz BZUYYPXVCWIJAT-UHFFFAOYSA-N 1 0 461.949 6.182 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc32)c(Cl)c1 ZINC000016525918 556142071 /nfs/dbraw/zinc/14/20/71/556142071.db2.gz DBQRUHQAYMDOPP-UHFFFAOYSA-N 1 0 479.939 6.321 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000016689073 556152805 /nfs/dbraw/zinc/15/28/05/556152805.db2.gz WTOCMAIZSODENS-UHFFFAOYSA-N 1 0 490.387 6.081 40 5 JKBBRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(CC[N+](C)(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000017002642 556199344 /nfs/dbraw/zinc/19/93/44/556199344.db2.gz VUNLYSHYFRFNNU-ADIJHLQMSA-N 1 0 471.794 7.130 40 5 JKBBRO O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C[N+]1(Cc2ccccc2)CCCCC1 ZINC000027666089 556304093 /nfs/dbraw/zinc/30/40/93/556304093.db2.gz RHQAJJSYCWISQT-MKRRAVBBSA-N 1 0 460.682 6.095 40 5 JKBBRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000059559246 569606852 /nfs/dbraw/zinc/60/68/52/569606852.db2.gz VRMYABCPCQFIOZ-UHFFFAOYSA-N 1 0 482.540 5.429 40 5 JKBBRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224646056 569952160 /nfs/dbraw/zinc/95/21/60/569952160.db2.gz NTWQCWVWGGFANB-ZXVVBBHZSA-N 1 0 455.558 5.438 40 5 JKBBRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)CC1 ZINC000225507159 570000824 /nfs/dbraw/zinc/00/08/24/570000824.db2.gz AIAOSTXWJRTNRG-UHFFFAOYSA-N 1 0 465.594 5.546 40 5 JKBBRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506777 570000889 /nfs/dbraw/zinc/00/08/89/570000889.db2.gz LSZDVCGUFRSNPG-NHCUHLMSSA-N 1 0 465.594 5.402 40 5 JKBBRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537082 570003560 /nfs/dbraw/zinc/00/35/60/570003560.db2.gz BPJZTLYNLNYBJN-NRFANRHFSA-N 1 0 465.594 5.546 40 5 JKBBRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537241 570003614 /nfs/dbraw/zinc/00/36/14/570003614.db2.gz MKSUAUWGOCWRGV-SZPZYZBQSA-N 1 0 479.621 5.792 40 5 JKBBRO C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537696 570003716 /nfs/dbraw/zinc/00/37/16/570003716.db2.gz CAGRUAQKMNELLP-QFIPXVFZSA-N 1 0 479.621 6.079 40 5 JKBBRO CC1CC[N+](Cc2ccccc2)(C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226069235 570035567 /nfs/dbraw/zinc/03/55/67/570035567.db2.gz JSZIWKFUMSQFJS-QMBXWWDNSA-N 1 0 496.756 6.604 40 5 JKBBRO CC1CC[N+](Cc2ccccc2)(C[C@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070129 570035688 /nfs/dbraw/zinc/03/56/88/570035688.db2.gz UDENERIYCZQOBQ-AQELMELHSA-N 1 0 496.756 6.485 40 5 JKBBRO CC(C)(C)c1ccc(OC[C@H](O)C[N+]2(Cc3ccc(F)cc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226070979 570035751 /nfs/dbraw/zinc/03/57/51/570035751.db2.gz KHQSMDRPTKWXMB-AREMUKBSSA-N 1 0 470.693 6.751 40 5 JKBBRO Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCC(C)CC2)c(C(C)(C)C)c1 ZINC000226071636 570035801 /nfs/dbraw/zinc/03/58/01/570035801.db2.gz URLJCWWBJVHSAE-NXKSLHRISA-N 1 0 455.619 5.387 40 5 JKBBRO O=[N+]([O-])c1ccc(C[N+]2(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CCCCCC2)cc1 ZINC000226072239 570035823 /nfs/dbraw/zinc/03/58/23/570035823.db2.gz WULCCOGOFVCLJX-HHHXNRCGSA-N 1 0 461.582 5.593 40 5 JKBBRO CCC[NH+](CCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568055 194128344 /nfs/dbraw/zinc/12/83/44/194128344.db2.gz BCMHRHQLBDERSR-QFIPXVFZSA-N 1 0 458.351 7.474 40 5 JKBBRO CCCCC[NH+](CCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001592060 194128943 /nfs/dbraw/zinc/12/89/43/194128943.db2.gz JEVXMVOSLSJJOF-UHFFFAOYSA-N 1 0 468.479 8.011 40 5 JKBBRO CCCCC[NH+](CCCCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729675 194132262 /nfs/dbraw/zinc/13/22/62/194132262.db2.gz NOUFWEXHTCTUAU-HRFSGMKKSA-N 1 0 470.495 7.860 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004428642 194390017 /nfs/dbraw/zinc/39/00/17/194390017.db2.gz RVSFSXIOJOWXMC-KPURRNSFSA-N 1 0 498.549 8.640 40 5 JKBBRO CCCCCC[NH+](CCCCCC)[C@H](C)[C@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000004416730 520074640 /nfs/dbraw/zinc/07/46/40/520074640.db2.gz HYENTMFFSJYOKN-NYFMKLKXSA-N 1 0 475.761 9.309 40 5 JKBBRO CCCCCC[NH+](CCCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004803443 520075670 /nfs/dbraw/zinc/07/56/70/520075670.db2.gz ZOYXLGCSXKJXOW-UHFFFAOYSA-N 1 0 496.533 8.791 40 5 JKBBRO Cc1cc(OCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl ZINC000005492674 525369711 /nfs/dbraw/zinc/36/97/11/525369711.db2.gz YXHWSWKVRYXKHO-UHFFFAOYSA-N 1 0 452.015 6.879 40 5 JKBBRO O=[N+]([O-])c1cc(-c2nc(C3(c4ccccc4)CC[NH+](Cc4ccccc4)CC3)no2)cc([N+](=O)[O-])c1 ZINC000020522461 527325049 /nfs/dbraw/zinc/32/50/49/527325049.db2.gz QORFEXLDLPXXPR-UHFFFAOYSA-N 1 0 485.500 5.135 40 5 JKBBRO FC(F)(F)c1ccc2cc([C@@]3(C4CC[NH2+]CC4)CCCO3)c3ccc(C(F)(F)F)cc3c2c1 ZINC000002022789 554008819 /nfs/dbraw/zinc/00/88/19/554008819.db2.gz QFOCJDRSIHDXFR-QHCPKHFHSA-N 1 0 467.453 7.036 40 5 JKBBRO CC[NH+](CC)CCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006511265 554548391 /nfs/dbraw/zinc/54/83/91/554548391.db2.gz VDGJBQGRULPWOC-UHFFFAOYSA-N 1 0 498.605 5.114 40 5 JKBBRO O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154389 555674067 /nfs/dbraw/zinc/67/40/67/555674067.db2.gz RKGLZBLVAWHWSN-RMKNXTFCSA-N 1 0 487.343 5.223 40 5 JKBBRO O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154393 555674217 /nfs/dbraw/zinc/67/42/17/555674217.db2.gz DNQNPTCESZJWDI-ZZXKWVIFSA-N 1 0 487.343 5.223 40 5 JKBBRO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022713241 555946546 /nfs/dbraw/zinc/94/65/46/555946546.db2.gz VXXCSKNHUODZKV-NTUHNPAUSA-N 1 0 476.964 5.222 40 5 JKBBRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000022739377 555948592 /nfs/dbraw/zinc/94/85/92/555948592.db2.gz HSRLIRVSXSLBNE-UHFFFAOYSA-N 1 0 482.540 5.429 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016428636 556138915 /nfs/dbraw/zinc/13/89/15/556138915.db2.gz UGORLGUJTXNJBL-UHFFFAOYSA-N 1 0 480.779 6.336 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000016449982 556139394 /nfs/dbraw/zinc/13/93/94/556139394.db2.gz ZISOLLPGPLCIFQ-UHFFFAOYSA-N 1 0 480.779 6.336 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3F)ccc3ccccc32)c(Cl)c1 ZINC000016525922 556142109 /nfs/dbraw/zinc/14/21/09/556142109.db2.gz PJTJQJNGZRRQDX-UHFFFAOYSA-N 1 0 479.939 6.321 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688514 556152170 /nfs/dbraw/zinc/15/21/70/556152170.db2.gz YOQDQZAGLWIHCG-UHFFFAOYSA-N 1 0 473.932 5.567 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1 ZINC000016689227 556152674 /nfs/dbraw/zinc/15/26/74/556152674.db2.gz PJQSZXKRYCROCL-UHFFFAOYSA-N 1 0 455.942 5.428 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1 ZINC000016689071 556152696 /nfs/dbraw/zinc/15/26/96/556152696.db2.gz PVBNLLLPUDFFJO-UHFFFAOYSA-N 1 0 455.942 5.428 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689139 556152709 /nfs/dbraw/zinc/15/27/09/556152709.db2.gz IUVCZSVATDRYDV-UHFFFAOYSA-N 1 0 490.387 6.081 40 5 JKBBRO CC(C)/[NH+]=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000017953024 556272638 /nfs/dbraw/zinc/27/26/38/556272638.db2.gz WDQPAMHFFCXSNU-KRUMMXJUSA-N 1 0 473.407 7.490 40 5 world JKBBRO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc21 ZINC000019144333 556332051 /nfs/dbraw/zinc/33/20/51/556332051.db2.gz JWLITWATDRVAKE-PVGBUVFQSA-N 1 0 473.064 7.529 40 5 JKBBRO CC1=C[C@@H](C[N@H+](C)Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000035442695 560079708 /nfs/dbraw/zinc/07/97/08/560079708.db2.gz AJOTUSLDCBFHSQ-LSQMVHIFSA-N 1 0 475.593 5.569 40 5 biogenic,in-vitro JKBBRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(CC[N+](C)(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000103941719 569839533 /nfs/dbraw/zinc/83/95/33/569839533.db2.gz VUNLYSHYFRFNNU-PPTXFWRFSA-N 1 0 471.794 7.130 40 5 JKBBRO c1ccc2c(c1)nc1cc(NC3CCCCC3)/c(=[NH+]\C3CCCCC3)cc-1n2C1CCCCC1 ZINC000104266591 569844435 /nfs/dbraw/zinc/84/44/35/569844435.db2.gz IZLNCLWMFBBEFY-MXNGAVTRSA-N 1 0 456.678 7.624 40 5 JKBBRO O=C(NCc1ccccc1C[NH+]1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224807291 569958435 /nfs/dbraw/zinc/95/84/35/569958435.db2.gz HCAIYDPBCIJKSY-ZXVVBBHZSA-N 1 0 455.558 5.438 40 5 JKBBRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225506681 570000837 /nfs/dbraw/zinc/00/08/37/570000837.db2.gz KDZQBTNBBXVTCS-HXUWFJFHSA-N 1 0 451.567 5.299 40 5 JKBBRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225506721 570000909 /nfs/dbraw/zinc/00/09/09/570000909.db2.gz KDZQBTNBBXVTCS-FQEVSTJZSA-N 1 0 451.567 5.299 40 5 JKBBRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537167 570003605 /nfs/dbraw/zinc/00/36/05/570003605.db2.gz BPDWJOQDVRRTTC-NRFANRHFSA-N 1 0 465.594 5.689 40 5 JKBBRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537390 570003618 /nfs/dbraw/zinc/00/36/18/570003618.db2.gz QIHWFEPPPNLERX-UHFFFAOYSA-N 1 0 453.583 5.546 40 5 JKBBRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537590 570003710 /nfs/dbraw/zinc/00/37/10/570003710.db2.gz DOKANXSXMKKCFW-JOCHJYFZSA-N 1 0 479.621 5.936 40 5 JKBBRO CC1CC[N+](CCc2ccccc2)(C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226068957 570035457 /nfs/dbraw/zinc/03/54/57/570035457.db2.gz MENOZPWPGACXPZ-TUMBJYRUSA-N 1 0 466.730 6.630 40 5 JKBBRO CC[N+](CC)(Cc1ccccc1)C[C@H](O)COCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000226069218 570035518 /nfs/dbraw/zinc/03/55/18/570035518.db2.gz RBMBHVGHRLSEJY-MHZLTWQESA-N 1 0 470.718 6.214 40 5 JKBBRO CC1CC[N+](Cc2ccccc2)(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070119 570035638 /nfs/dbraw/zinc/03/56/38/570035638.db2.gz UDENERIYCZQOBQ-SDBCIHFPSA-N 1 0 496.756 6.485 40 5 JKBBRO Cc1ccc(C[N+](C)(C)C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1 ZINC000226070361 570035657 /nfs/dbraw/zinc/03/56/57/570035657.db2.gz UBKBWXHKDJPUNV-RUZDIDTESA-N 1 0 456.691 5.623 40 5 JKBBRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226070272 570035663 /nfs/dbraw/zinc/03/56/63/570035663.db2.gz YCYHGACSDOBDBC-NDEPHWFRSA-N 1 0 496.756 6.629 40 5 JKBBRO COc1ccc(C[N+]2(C[C@@H](O)COc3ccc(C(C)(C)C)cc3C(C)(C)C)CCCC2)cc1 ZINC000226070896 570035704 /nfs/dbraw/zinc/03/57/04/570035704.db2.gz KWJXPWPHKJYWQS-XMMPIXPASA-N 1 0 454.675 5.841 40 5 JKBBRO CC(C)(C)c1ccc(OC[C@@H](O)C[N+]2(Cc3ccc(F)cc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226070968 570035749 /nfs/dbraw/zinc/03/57/49/570035749.db2.gz KHQSMDRPTKWXMB-SANMLTNESA-N 1 0 470.693 6.751 40 5 JKBBRO CCCCC[NH+](CCCCC)C[C@H](O)c1cccc2c3ccccc3c(Br)cc21 ZINC000001593473 194129014 /nfs/dbraw/zinc/12/90/14/194129014.db2.gz CDIKRMYOLOQRCQ-SANMLTNESA-N 1 0 456.468 7.471 40 5 JKBBRO CCCCC[NH+](CCCCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729674 194132254 /nfs/dbraw/zinc/13/22/54/194132254.db2.gz NOUFWEXHTCTUAU-DCFHFQCYSA-N 1 0 470.495 7.860 40 5 JKBBRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001910214 194155059 /nfs/dbraw/zinc/15/50/59/194155059.db2.gz KOFUYPCMQKBHGG-XMMPIXPASA-N 1 0 486.405 8.254 40 5 JKBBRO CCCCCC[NH+](CCCCCC)C[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000004428726 194390142 /nfs/dbraw/zinc/39/01/42/194390142.db2.gz IUUPQDQLSMAILL-NDEPHWFRSA-N 1 0 484.522 8.252 40 5 JKBBRO CC[N+]1(C)CC[C@](O)(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000005940146 554496563 /nfs/dbraw/zinc/49/65/63/554496563.db2.gz ATTLRCVUJOHHKI-USJJPJATSA-N 1 0 462.224 5.857 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000016196257 556128804 /nfs/dbraw/zinc/12/88/04/556128804.db2.gz BCGYBIUPAAEDJX-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016195554 556128825 /nfs/dbraw/zinc/12/88/25/556128825.db2.gz LWCJIBARDFZLDN-UHFFFAOYSA-N 1 0 494.350 5.830 40 5 JKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016195813 556128954 /nfs/dbraw/zinc/12/89/54/556128954.db2.gz UPBUOVSJZIBLRT-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1Cl ZINC000016228274 556130384 /nfs/dbraw/zinc/13/03/84/556130384.db2.gz ZKSTYNUIHMRGSZ-UHFFFAOYSA-N 1 0 476.360 5.691 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2F)c(Cl)c1 ZINC000016449984 556139485 /nfs/dbraw/zinc/13/94/85/556139485.db2.gz VPLDIODWOKBFOC-UHFFFAOYSA-N 1 0 464.324 5.821 40 5 JKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)cc1 ZINC000016525910 556142041 /nfs/dbraw/zinc/14/20/41/556142041.db2.gz PNHFAKRYLJLAAC-UHFFFAOYSA-N 1 0 496.394 6.836 40 5 JKBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1 ZINC000016688632 556152396 /nfs/dbraw/zinc/15/23/96/556152396.db2.gz WNPLFSRZTFNSCB-UHFFFAOYSA-N 1 0 490.387 6.081 40 5 JKBBRO O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C[N+]1(Cc2ccccc2)CCCCC1 ZINC000027666087 556304061 /nfs/dbraw/zinc/30/40/61/556304061.db2.gz RHQAJJSYCWISQT-XXSZCZDYSA-N 1 0 460.682 6.095 40 5 JKBBRO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc21 ZINC000019144339 556332076 /nfs/dbraw/zinc/33/20/76/556332076.db2.gz JWLITWATDRVAKE-UEBLJOKOSA-N 1 0 473.064 7.529 40 5 JKBBRO CC1=C[C@@H](C[NH2+]Cc2ccncc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000030883363 556387013 /nfs/dbraw/zinc/38/70/13/556387013.db2.gz USTXJKCWEHNTSA-FIXSFTCYSA-N 1 0 461.566 5.227 40 5 biogenic,in-vitro JKBBRO CCC[NH+](CCC)C[C@@H](O)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2ccccc21 ZINC000008648974 562948496 /nfs/dbraw/zinc/94/84/96/562948496.db2.gz ZMRWWRVSRZGMHZ-OAQYLSRUSA-N 1 0 457.458 7.186 40 5 JKBBRO COc1c2c(cc3c1[C@@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2 ZINC000106533874 569854259 /nfs/dbraw/zinc/85/42/59/569854259.db2.gz DOTASAVNOLKOGW-UKDVSSAZSA-N 1 0 494.696 6.125 40 5 JKBBRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506595 570000784 /nfs/dbraw/zinc/00/07/84/570000784.db2.gz PFCTYKAVBTUFBD-HXUWFJFHSA-N 1 0 451.567 5.156 40 5 JKBBRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537136 570003586 /nfs/dbraw/zinc/00/35/86/570003586.db2.gz BPDWJOQDVRRTTC-OAQYLSRUSA-N 1 0 465.594 5.689 40 5 JKBBRO O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000225537428 570003690 /nfs/dbraw/zinc/00/36/90/570003690.db2.gz SYCIEACWZLXWGX-UHFFFAOYSA-N 1 0 451.567 5.300 40 5 JKBBRO CC1CC[N+](CCc2ccccc2)(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226068967 570035484 /nfs/dbraw/zinc/03/54/84/570035484.db2.gz MENOZPWPGACXPZ-YCQMHXFUSA-N 1 0 466.730 6.630 40 5 JKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1 ZINC000226069301 570035543 /nfs/dbraw/zinc/03/55/43/570035543.db2.gz KANDBEBFPLQTOH-LJAQVGFWSA-N 1 0 496.756 6.748 40 5 JKBBRO Cc1ccc(C[N+](C)(C)C[C@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 ZINC000226069552 570035596 /nfs/dbraw/zinc/03/55/96/570035596.db2.gz FUGKAFIGQLADNH-SANMLTNESA-N 1 0 456.691 5.742 40 5 JKBBRO COc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000226071059 570035670 /nfs/dbraw/zinc/03/56/70/570035670.db2.gz LMAANUVSXYHNCW-KXAIUKJUSA-N 1 0 450.643 5.179 40 5 JKBBRO Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226071818 570035813 /nfs/dbraw/zinc/03/58/13/570035813.db2.gz ZGOOKMJGURPENR-DEOSSOPVSA-N 1 0 455.619 5.531 40 5 JKBBRO CC1CC[N+](Cc2ccc([N+](=O)[O-])cc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000226072316 570035816 /nfs/dbraw/zinc/03/58/16/570035816.db2.gz HVUAMWJYFYBZIY-OSNKGAMLSA-N 1 0 461.582 5.448 40 5 JKBBRO