smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)N=C(CC[NH2+]C1CCCCC1)Nc1c(Cl)cccc1Cl ZINC000001572275 206888477 /nfs/dbraw/zinc/88/84/77/206888477.db2.gz HBUXVQSIXUBBBS-UHFFFAOYSA-N 1 0 370.368 5.724 40 30 FKEBRO O=C(C[n+]1cc2ccccc2c2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000001578117 570502178 /nfs/dbraw/zinc/50/21/78/570502178.db2.gz XJEJFRQQXHLPSR-UHFFFAOYSA-N 1 0 374.463 5.830 40 30 FKEBRO C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[N+]1(C)CCCCCCC1 ZINC000001593502 570502482 /nfs/dbraw/zinc/50/24/82/570502482.db2.gz XEWZFOOGJGNMKD-QFIPXVFZSA-N 1 0 361.553 5.686 40 30 FKEBRO C[C@H](C[N+]1(C)CCCCCCC1)C(C#N)(c1ccccc1)c1ccccc1 ZINC000001593503 570502686 /nfs/dbraw/zinc/50/26/86/570502686.db2.gz BCOVIRQOLWDQET-JOCHJYFZSA-N 1 0 361.553 5.543 40 30 FKEBRO CC(C)(C)c1ccc(C(=O)C[n+]2ccc(Cl)c3ccc(Cl)cc32)cc1 ZINC000001595206 570502442 /nfs/dbraw/zinc/50/24/42/570502442.db2.gz BDRFOMIBFWKBDR-UHFFFAOYSA-N 1 0 373.303 5.615 40 30 FKEBRO CCCCCCCC[N@@H+](Cc1ccccc1)C[C@H](O)c1ccc(Cl)cc1 ZINC000001671564 204016400 /nfs/dbraw/zinc/01/64/00/204016400.db2.gz YYTIOGCYEJOABV-QHCPKHFHSA-N 1 0 373.968 6.236 40 30 FKEBRO CCCCCCCCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001673121 210365800 /nfs/dbraw/zinc/36/58/00/210365800.db2.gz RKBUOSSPPOJKQF-UHFFFAOYSA-N 1 0 369.485 5.058 40 30 FKEBRO CCCCCCC[N+]1(CCc2ccccc2)CCN=C1Cc1ccccc1 ZINC000001681371 210365898 /nfs/dbraw/zinc/36/58/98/210365898.db2.gz VHNWAAAAXOFAAV-UHFFFAOYSA-N 1 0 363.569 5.671 40 30 FKEBRO CCCCCCCCC[NH2+]C[C@H](O)c1cc2c(c3ccccc31)CCCC2 ZINC000001706399 570504682 /nfs/dbraw/zinc/50/46/82/570504682.db2.gz DXYRUPUYJUZIMF-VWLOTQADSA-N 1 0 367.577 6.092 40 30 FKEBRO CCCCC[C@@H](C[N+](C)(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001731548 570506007 /nfs/dbraw/zinc/50/60/07/570506007.db2.gz SXOVUBFTUPYCEW-TYZQSYOASA-N 1 0 357.345 5.478 40 30 FKEBRO CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001731550 520312936 /nfs/dbraw/zinc/31/29/36/520312936.db2.gz SXOVUBFTUPYCEW-YBHKSSGVSA-N 1 0 357.345 5.478 40 30 FKEBRO O=C(CC[NH+]1CCCCC1)/C(=C\c1ccc(Cl)cc1)c1ccccc1 ZINC000001733646 526482130 /nfs/dbraw/zinc/48/21/30/526482130.db2.gz WADVUPXVTWZJPV-FXBPSFAMSA-N 1 0 353.893 5.326 40 30 FKEBRO CCCCCCCCCC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21 ZINC000001883971 570653350 /nfs/dbraw/zinc/65/33/50/570653350.db2.gz PWYNTGFZYWRRJR-UHFFFAOYSA-N 1 0 370.388 6.705 40 30 FKEBRO CCC[N+](/C=C/C(=O)c1ccc(Br)cc1)(CCC)CCC ZINC000002557628 206921704 /nfs/dbraw/zinc/92/17/04/206921704.db2.gz HQWWYJZEALWVPL-RVDMUPIBSA-N 1 0 353.324 5.192 40 30 FKEBRO O=C(C[n+]1ccc(C=Cc2ccccc2)cc1)c1ccc(Cl)cc1Cl ZINC000002684623 570883204 /nfs/dbraw/zinc/88/32/04/570883204.db2.gz PXUBSNDCLIRTRU-VOTSOKGWSA-N 1 0 369.271 5.334 40 30 FKEBRO CCCCCCCCn1c(C)[n+](Cc2ccccc2)c2ccc(Cl)cc21 ZINC000003204257 210454119 /nfs/dbraw/zinc/45/41/19/210454119.db2.gz TYUBBSIEVNWPOY-UHFFFAOYSA-N 1 0 369.960 6.299 40 30 FKEBRO CCCCCCCC[n+]1c(C)n(CCCC)c2cc(Cl)c(Cl)cc21 ZINC000003204263 571345439 /nfs/dbraw/zinc/34/54/39/571345439.db2.gz LAZRIBKKERACSB-UHFFFAOYSA-N 1 0 370.388 6.705 40 30 FKEBRO O=C1C=Cc2ccccc2C1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000003897517 570570701 /nfs/dbraw/zinc/57/07/01/570570701.db2.gz LLHTVCHNLOWMLO-SFFYKXJYSA-N 1 0 351.409 6.711 40 30 FKEBRO Cc1cc(NC(=NC2CCCCC2)Nc2nccs2)c2ccccc2[nH+]1 ZINC000004217570 570581372 /nfs/dbraw/zinc/58/13/72/570581372.db2.gz SQVNITZYWXMWOG-UHFFFAOYSA-N 1 0 365.506 5.022 40 30 in-man FKEBRO CCCCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1 ZINC000004375809 204135157 /nfs/dbraw/zinc/13/51/57/204135157.db2.gz BIMIEBMZQZLFKK-XOMAYSQNSA-N 1 0 350.506 5.831 40 30 FKEBRO CNc1ccc2c(-c3ccccc3)cc(-c3ccccc3)c3c2c1/C(=[NH+]/C)C=C3 ZINC000004575213 207028989 /nfs/dbraw/zinc/02/89/89/207028989.db2.gz YYTWTKZSSMJMHV-XLVZBRSZSA-N 1 0 374.487 6.661 40 30 FKEBRO C[C@]12C[C@H](CC(C)(C)C1)N(/C=[NH+]/c1sc3c(c1C#N)CCCCC3)C2 ZINC000004604023 204150500 /nfs/dbraw/zinc/15/05/00/204150500.db2.gz JULVZMSKTWYPIV-JOTACAGLSA-N 1 0 355.551 5.449 40 30 FKEBRO C[C@@]12C[C@@H](CC(C)(C)C1)N(/C=[NH+]/c1sc3c(c1C#N)CCCCC3)C2 ZINC000004604025 204150866 /nfs/dbraw/zinc/15/08/66/204150866.db2.gz JULVZMSKTWYPIV-KTCWSOLJSA-N 1 0 355.551 5.449 40 30 FKEBRO C=C[C@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH+](CC)CC ZINC000004692434 219597023 /nfs/dbraw/zinc/59/70/23/219597023.db2.gz JDYNTSZROVUNQE-AREMUKBSSA-N 1 0 369.552 6.308 40 30 FKEBRO C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1 ZINC000004898313 207059463 /nfs/dbraw/zinc/05/94/63/207059463.db2.gz DPZXORLWNADUGH-NEYQJUBMSA-N 1 0 363.288 5.481 40 30 FKEBRO COc1ccc2[nH+]c(C)cc(NN=Cc3ccccc3C(F)(F)F)c2c1 ZINC000005007005 570675048 /nfs/dbraw/zinc/67/50/48/570675048.db2.gz OCUKTXVDLBPUEQ-FOKLQQMPSA-N 1 0 359.351 5.017 40 30 FKEBRO C=CCN[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000005283096 570956186 /nfs/dbraw/zinc/95/61/86/570956186.db2.gz SEXPCDFDVUWLCH-UHFFFAOYSA-N 1 0 363.484 5.705 40 30 FKEBRO O=C(C/[S+]=c1/cc(-c2ccc(Cl)cc2)ss1)c1ccccc1 ZINC000005327798 204203762 /nfs/dbraw/zinc/20/37/62/204203762.db2.gz XOBWFDFNTAFUQK-UHFFFAOYSA-N 1 0 363.936 5.627 40 30 FKEBRO CCCCC[C@@H](C[NH+](C)C)C(/C=C\c1ccc(Cl)c(Cl)c1)=N\O ZINC000005385199 263340915 /nfs/dbraw/zinc/34/09/15/263340915.db2.gz NRHHMCVOSSAKLS-AEFIZBKUSA-N 1 0 357.325 5.595 40 30 FKEBRO CCCCc1ccc2[nH+]c(C)cc(NN=Cc3ccc4c(c3)OCO4)c2c1 ZINC000005499296 521287692 /nfs/dbraw/zinc/28/76/92/521287692.db2.gz AJSOFEXYDZOEQI-YDZHTSKRSA-N 1 0 361.445 5.061 40 30 FKEBRO CCOc1ccc(N/C(=[NH+]\c2ccc(OCC)cc2)c2ccc(C)cc2)cc1 ZINC000005584784 520858082 /nfs/dbraw/zinc/85/80/82/520858082.db2.gz WOUVTJBWAOLFHQ-UHFFFAOYSA-N 1 0 374.484 5.983 40 30 FKEBRO CCOc1ccc(N/C(=[NH+]/c2ccc(OCC)cc2)c2ccccc2)cc1 ZINC000005584786 520856738 /nfs/dbraw/zinc/85/67/38/520856738.db2.gz FLGXCBCJEFPRKL-UHFFFAOYSA-N 1 0 360.457 5.674 40 30 FKEBRO COc1ccc(N/C(=[NH+]\c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000005586456 571069985 /nfs/dbraw/zinc/06/99/85/571069985.db2.gz GFGGZLZQEAULGS-UHFFFAOYSA-N 1 0 366.848 5.548 40 30 FKEBRO COc1ccc(NC(=[NH+]c2ccc(C)cc2)c2cccc3ccccc32)cc1 ZINC000005588093 571069875 /nfs/dbraw/zinc/06/98/75/571069875.db2.gz ZUELNGDFVYCQHF-UHFFFAOYSA-N 1 0 366.464 6.347 40 30 FKEBRO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)c2ccc3ccccc3c2)cc1 ZINC000005588201 210083651 /nfs/dbraw/zinc/08/36/51/210083651.db2.gz MWYWDLKVVHGYBP-UHFFFAOYSA-N 1 0 350.465 6.647 40 30 FKEBRO C[C@H]1C(=NO)[C@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1 ZINC000005611062 263342625 /nfs/dbraw/zinc/34/26/25/263342625.db2.gz DPZXORLWNADUGH-OGCKGYDTSA-N 1 0 363.288 5.481 40 30 FKEBRO CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@H](C[NH+]3CCCCC3)C2=O)cc1 ZINC000005732421 570634376 /nfs/dbraw/zinc/63/43/76/570634376.db2.gz ZKLVNVLQZNFKHL-UDXBEZTLSA-N 1 0 353.550 5.380 40 30 FKEBRO CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@H](C[NH+]3CCCCC3)C2=O)cc1 ZINC000005732446 570634402 /nfs/dbraw/zinc/63/44/02/570634402.db2.gz ZKLVNVLQZNFKHL-RGEZATBYSA-N 1 0 353.550 5.380 40 30 FKEBRO Cc1ccccc1[NH+]=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000005756123 210083022 /nfs/dbraw/zinc/08/30/22/210083022.db2.gz JQQJOCJUKJNFIE-UHFFFAOYSA-N 1 0 355.268 6.492 40 30 FKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1Cc1ccccc1 ZINC000005769167 207116874 /nfs/dbraw/zinc/11/68/74/207116874.db2.gz ODMJIIJUJAYBCI-LOPIBSKXSA-N 1 0 356.469 5.151 40 30 FKEBRO CCCCN(CCCC)C(=[NH+]c1ccccc1)N(CCCC)CCCC ZINC000005783511 210640907 /nfs/dbraw/zinc/64/09/07/210640907.db2.gz FQOADOJVSACSAJ-UHFFFAOYSA-N 1 0 359.602 6.479 40 30 FKEBRO CC[NH+](CC)CCC[C@@H](C)N=C(Nc1ccccc1)c1ccc(Cl)cc1 ZINC000005839425 520627050 /nfs/dbraw/zinc/62/70/50/520627050.db2.gz GAFACWGMDHCBHZ-GOSISDBHSA-N 1 0 371.956 5.709 40 30 FKEBRO CC[NH+](CC)CCC[C@H](C)N=C(Nc1ccccc1)c1ccc(Cl)cc1 ZINC000005839573 520632497 /nfs/dbraw/zinc/63/24/97/520632497.db2.gz GAFACWGMDHCBHZ-SFHVURJKSA-N 1 0 371.956 5.709 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)c(Cl)c1 ZINC000005888817 524050378 /nfs/dbraw/zinc/05/03/78/524050378.db2.gz YUKBHICVLDHULH-GULAPWRBSA-N 1 0 362.304 5.426 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1Cl ZINC000005888825 524050207 /nfs/dbraw/zinc/05/02/07/524050207.db2.gz JMKLZKURDRCDFN-ABRFMWCMSA-N 1 0 362.304 5.426 40 30 FKEBRO C=C[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH+](CC)CC ZINC000006384813 571103761 /nfs/dbraw/zinc/10/37/61/571103761.db2.gz JDYNTSZROVUNQE-SANMLTNESA-N 1 0 369.552 6.308 40 30 FKEBRO C[C@@H](C[N+]1(C)CCCCCCC1)C(C#N)(c1ccccc1)c1ccccc1 ZINC000006487273 204249117 /nfs/dbraw/zinc/24/91/17/204249117.db2.gz BCOVIRQOLWDQET-QFIPXVFZSA-N 1 0 361.553 5.543 40 30 FKEBRO C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[N+]1(C)CCCCCCC1 ZINC000006491587 204251354 /nfs/dbraw/zinc/25/13/54/204251354.db2.gz XEWZFOOGJGNMKD-JOCHJYFZSA-N 1 0 361.553 5.686 40 30 FKEBRO Cc1ccc([NH+]=C(Nc2ccc(Cl)cc2)c2cccc3ccccc32)cc1 ZINC000006922770 571071703 /nfs/dbraw/zinc/07/17/03/571071703.db2.gz VSDXDZRNRTZOQP-UHFFFAOYSA-N 1 0 370.883 6.992 40 30 FKEBRO CCCCCCCCCCCC[N+](C)(C)CCOc1ccc(Cl)cc1 ZINC000008214548 520013205 /nfs/dbraw/zinc/01/32/05/520013205.db2.gz DIQMZVPLKDZWFT-UHFFFAOYSA-N 1 0 369.013 6.716 40 30 in-man FKEBRO C=CCOc1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OCC ZINC000008254485 571110514 /nfs/dbraw/zinc/11/05/14/571110514.db2.gz MYBKFKSDOHXHQB-XXAPSYRMSA-N 1 0 369.549 5.345 40 30 FKEBRO C=CCOc1ccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OCC ZINC000008254487 219856119 /nfs/dbraw/zinc/85/61/19/219856119.db2.gz MYBKFKSDOHXHQB-TVGZPFHWSA-N 1 0 369.549 5.345 40 30 FKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@H](C)CCCC(C)C)[C@H]3C[C@H]12 ZINC000012661640 206295690 /nfs/dbraw/zinc/29/56/90/206295690.db2.gz RINUGOBJPTXRGQ-WRYYQEFWSA-N 1 0 361.570 5.105 40 30 FKEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@@H](C)CCCC(C)C)[C@H]3C[C@H]12 ZINC000012661641 220016452 /nfs/dbraw/zinc/01/64/52/220016452.db2.gz RINUGOBJPTXRGQ-OLCADEQVSA-N 1 0 361.570 5.105 40 30 FKEBRO Clc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1Cl ZINC000013284058 570776055 /nfs/dbraw/zinc/77/60/55/570776055.db2.gz RKXGAIIRHURFIY-FSJBWODESA-N 1 0 366.251 6.141 40 30 FKEBRO Clc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)c(Cl)c1 ZINC000013284072 220062919 /nfs/dbraw/zinc/06/29/19/220062919.db2.gz GBJFVZWXNMSUHQ-FSJBWODESA-N 1 0 366.251 6.141 40 30 FKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000013301336 571323157 /nfs/dbraw/zinc/32/31/57/571323157.db2.gz ODMJIIJUJAYBCI-RJIYWPMVSA-N 1 0 356.469 5.151 40 30 FKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000013301354 571323186 /nfs/dbraw/zinc/32/31/86/571323186.db2.gz ODMJIIJUJAYBCI-YIRXRCABSA-N 1 0 356.469 5.151 40 30 FKEBRO CC[n+]1c2cc(N=[N+]=[N-])ccc2c2ccc(N=[N+]=[N-])cc2c1-c1ccccc1 ZINC000014982786 211111711 /nfs/dbraw/zinc/11/17/11/211111711.db2.gz GZFVOFMKXXTWQE-UHFFFAOYSA-N 1 0 366.408 6.851 40 30 FKEBRO C[N+](C)=C/C=C(\Cl)c1ccc(N(c2ccccc2)c2ccccc2)s1 ZINC000016248916 570852957 /nfs/dbraw/zinc/85/29/57/570852957.db2.gz SWVTUMYZOFELOE-UHFFFAOYSA-N 1 0 367.925 6.141 40 30 FKEBRO O=C(CC[NH+]1CCCCC1)/C(=C/c1ccc(Cl)cc1)c1ccccc1 ZINC000016968714 526483071 /nfs/dbraw/zinc/48/30/71/526483071.db2.gz WADVUPXVTWZJPV-HEHNFIMWSA-N 1 0 353.893 5.326 40 30 FKEBRO Cc1ccc(/[NH+]=C(/C(c2ccccc2)c2ccccc2)N2CCCCC2)cc1 ZINC000016969751 220198899 /nfs/dbraw/zinc/19/88/99/220198899.db2.gz KBCGGHIOJYZTHJ-RQZHXJHFSA-N 1 0 368.524 6.343 40 30 FKEBRO CCCCC[C@@H](C[N+](C)(C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017021110 520291291 /nfs/dbraw/zinc/29/12/91/520291291.db2.gz SXOVUBFTUPYCEW-DMIOIOJGSA-N 1 0 357.345 5.478 40 30 FKEBRO CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017021113 520312588 /nfs/dbraw/zinc/31/25/88/520312588.db2.gz SXOVUBFTUPYCEW-UILAEWCASA-N 1 0 357.345 5.478 40 30 FKEBRO CCCCC[C@@H](C[NH+](C)C)C(/C=C\c1ccc(Cl)c(Cl)c1)=N/O ZINC000017064709 570865555 /nfs/dbraw/zinc/86/55/55/570865555.db2.gz NRHHMCVOSSAKLS-UAIGEQISSA-N 1 0 357.325 5.595 40 30 FKEBRO CCCCC[C@@H](C[NH+](C)C)C(/C=C/c1ccc(Cl)c(Cl)c1)=N\O ZINC000017064710 520290972 /nfs/dbraw/zinc/29/09/72/520290972.db2.gz NRHHMCVOSSAKLS-SSWZZTKISA-N 1 0 357.325 5.595 40 30 FKEBRO CCN(CC)c1ccc(C=[NH+][N-]c2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000017127114 220207717 /nfs/dbraw/zinc/20/77/17/220207717.db2.gz MAMNLUNRTKTHHZ-KOEQRZSOSA-N 1 0 372.516 5.406 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)c(Cl)c1 ZINC000017194734 524050467 /nfs/dbraw/zinc/05/04/67/524050467.db2.gz YUKBHICVLDHULH-HIARPEJZSA-N 1 0 362.304 5.426 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)c(Cl)c1 ZINC000017194736 524050455 /nfs/dbraw/zinc/05/04/55/524050455.db2.gz YUKBHICVLDHULH-FHALQEEUSA-N 1 0 362.304 5.426 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)c(Cl)c1 ZINC000017194737 524050289 /nfs/dbraw/zinc/05/02/89/524050289.db2.gz YUKBHICVLDHULH-XEBHLSMGSA-N 1 0 362.304 5.426 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1Cl ZINC000017194739 524050449 /nfs/dbraw/zinc/05/04/49/524050449.db2.gz JMKLZKURDRCDFN-QWRWPHRRSA-N 1 0 362.304 5.426 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1Cl ZINC000017194741 524050331 /nfs/dbraw/zinc/05/03/31/524050331.db2.gz JMKLZKURDRCDFN-LDVNPLAHSA-N 1 0 362.304 5.426 40 30 FKEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1Cl ZINC000017194744 524050301 /nfs/dbraw/zinc/05/03/01/524050301.db2.gz JMKLZKURDRCDFN-WFYDHWLWSA-N 1 0 362.304 5.426 40 30 FKEBRO C(/[NH+]=C/C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1 ZINC000017421849 570872761 /nfs/dbraw/zinc/87/27/61/570872761.db2.gz HDDVPUSEVBKLHY-XHLNEMQHSA-N 1 0 373.499 6.979 40 30 FKEBRO Cc1ccc(/[NH+]=C(\C(c2ccccc2)c2ccccc2)N2CCOCC2)cc1 ZINC000018206995 220228365 /nfs/dbraw/zinc/22/83/65/220228365.db2.gz BXAORLGNIRMHKN-OCEACIFDSA-N 1 0 370.496 5.189 40 30 FKEBRO COc1ccc2nc(NC(=[NH+]c3ccc(C)cc3)c3ccccc3)sc2c1 ZINC000019958624 209620650 /nfs/dbraw/zinc/62/06/50/209620650.db2.gz QTYLFTDNWGYQCL-UHFFFAOYSA-N 1 0 373.481 5.804 40 30 FKEBRO CC(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 ZINC000026441618 571162833 /nfs/dbraw/zinc/16/28/33/571162833.db2.gz ZZFBDCYXNRWMEL-UHFFFAOYSA-N 1 0 373.520 5.175 40 30 FKEBRO Clc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)c(Cl)c1 ZINC000031672202 208015913 /nfs/dbraw/zinc/01/59/13/208015913.db2.gz GBJFVZWXNMSUHQ-FMCGGJTJSA-N 1 0 366.251 6.141 40 30 FKEBRO Clc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1Cl ZINC000031672205 208016446 /nfs/dbraw/zinc/01/64/46/208016446.db2.gz RKXGAIIRHURFIY-FMCGGJTJSA-N 1 0 366.251 6.141 40 30 FKEBRO CCCCc1ccc2[nH+]c(C)cc(NN=Cc3ccc4c(c3)OCO4)c2c1 ZINC000031769291 571055595 /nfs/dbraw/zinc/05/55/95/571055595.db2.gz AJSOFEXYDZOEQI-QRVIBDJDSA-N 1 0 361.445 5.061 40 30 FKEBRO CCN(CC)c1ccc(C=[NH+][N-]c2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000031769293 571055399 /nfs/dbraw/zinc/05/53/99/571055399.db2.gz MAMNLUNRTKTHHZ-UQQQWYQISA-N 1 0 372.516 5.406 40 30 FKEBRO O=C1C(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=Cc2ccccc21 ZINC000032101619 571057138 /nfs/dbraw/zinc/05/71/38/571057138.db2.gz IFTWYXOICQEYGR-FNXKMIFFSA-N 1 0 351.409 6.711 40 30 FKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1Cc1ccccc1 ZINC000033906251 568555902 /nfs/dbraw/zinc/55/59/02/568555902.db2.gz ODMJIIJUJAYBCI-KPVRTWQTSA-N 1 0 356.469 5.151 40 30 FKEBRO C(=[NH+]\N(c1ccccc1)c1ccccc1)\c1ccc(N2CCCCC2)cc1 ZINC000035614765 570681217 /nfs/dbraw/zinc/68/12/17/570681217.db2.gz GPTRNWWQIOVTMC-QQTULTPQSA-N 1 0 355.485 5.849 40 30 FKEBRO CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC ZINC000038158023 205040412 /nfs/dbraw/zinc/04/04/12/205040412.db2.gz CENIAFYRIODGSU-UHFFFAOYSA-N 1 0 354.687 8.124 40 30 FKEBRO N#CCC(=O)C[C@@H](c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000040433997 571091358 /nfs/dbraw/zinc/09/13/58/571091358.db2.gz VMFACABRFGXPLE-VWLOTQADSA-N 1 0 368.480 5.303 40 30 FKEBRO N#CCC(=O)C[C@H](c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000040433999 205070094 /nfs/dbraw/zinc/07/00/94/205070094.db2.gz VMFACABRFGXPLE-RUZDIDTESA-N 1 0 368.480 5.303 40 30 FKEBRO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)c2cccc3ccccc32)cc1 ZINC000054996030 221055960 /nfs/dbraw/zinc/05/59/60/221055960.db2.gz LCKGQJOEHXQJOZ-UHFFFAOYSA-N 1 0 350.465 6.647 40 30 FKEBRO O=C(/C=C/C1=C([NH+]2CCCCC2)Cc2ccccc21)c1ccc(Cl)cc1 ZINC000055120941 221059673 /nfs/dbraw/zinc/05/96/73/221059673.db2.gz AKQPMFXBYIHSPS-OUKQBFOZSA-N 1 0 363.888 5.532 40 30 FKEBRO Cc1ccc(C(=O)/C=C/C2=C([NH+]3CCCCCC3)Cc3ccccc32)cc1 ZINC000055120947 221059697 /nfs/dbraw/zinc/05/96/97/221059697.db2.gz XAZPKFATMYNVAR-CCEZHUSRSA-N 1 0 357.497 5.577 40 30 FKEBRO Cc1cccc(C(=O)/C=C/C2=C([NH+]3CCCCCC3)Cc3ccccc32)c1 ZINC000055129541 571116475 /nfs/dbraw/zinc/11/64/75/571116475.db2.gz ZCAQEGDWUKAAOA-BUHFOSPRSA-N 1 0 357.497 5.577 40 30 FKEBRO O=C(/C=C/C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1ccc(F)cc1 ZINC000055129547 221059727 /nfs/dbraw/zinc/05/97/27/221059727.db2.gz GMJNBAXPEJXKKJ-BUHFOSPRSA-N 1 0 361.460 5.408 40 30 FKEBRO CCc1ccc(C(=O)/C=C/C2=C([NH+]3CCCCC3)Cc3ccccc32)cc1 ZINC000055129802 205208496 /nfs/dbraw/zinc/20/84/96/205208496.db2.gz MNIYMMRVWSQSAT-CCEZHUSRSA-N 1 0 357.497 5.441 40 30 FKEBRO Cc1ccc(C(=O)/C=C/C2=C([NH+]3CCCCC3)Cc3ccccc32)c(C)c1 ZINC000055135328 205207989 /nfs/dbraw/zinc/20/79/89/205207989.db2.gz RGBVYZRSOMQWST-OUKQBFOZSA-N 1 0 357.497 5.496 40 30 FKEBRO O=C(/C=C/C1=C([NH+]2CCCC2)CCc2ccccc21)c1ccc(Cl)cc1 ZINC000055153073 571116864 /nfs/dbraw/zinc/11/68/64/571116864.db2.gz OLWVBKHQLGLYFP-WYMLVPIESA-N 1 0 363.888 5.532 40 30 FKEBRO C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1 ZINC000055459545 205218907 /nfs/dbraw/zinc/21/89/07/205218907.db2.gz DPZXORLWNADUGH-WPZAJUNFSA-N 1 0 363.288 5.481 40 30 FKEBRO CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C ZINC000056898787 571277639 /nfs/dbraw/zinc/27/76/39/571277639.db2.gz SGFBLYBOTWZDDE-UHFFFAOYSA-N 1 0 370.642 6.497 40 30 in-man FKEBRO CCCCCCCCCCCC[NH+](C)CCCCCCCCCCCC ZINC000059692044 221126510 /nfs/dbraw/zinc/12/65/10/221126510.db2.gz UWHRNIXHZAWBMF-UHFFFAOYSA-N 1 0 367.706 8.760 40 30 FKEBRO CC(C)Cc1ccc([C@@H](C)/C=C2/CC[C@H](C[NH+]3CCCCC3)C2=O)cc1 ZINC000061935879 205289933 /nfs/dbraw/zinc/28/99/33/205289933.db2.gz ZKLVNVLQZNFKHL-SFXJVZJRSA-N 1 0 353.550 5.380 40 30 FKEBRO CCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 ZINC000072121341 571170113 /nfs/dbraw/zinc/17/01/13/571170113.db2.gz WRYPPCPHIBQVGO-UHFFFAOYSA-N 1 0 353.615 5.386 40 30 FKEBRO C[N@@H+]1[C@@H](c2ccccc2)CC(=NOCc2ccccc2)C[C@H]1c1ccccc1 ZINC000073257543 571200528 /nfs/dbraw/zinc/20/05/28/571200528.db2.gz VUCFRUBUXMGNIA-PLQXJYEYSA-N 1 0 370.496 5.767 40 30 FKEBRO C[NH+]1[C@@H](c2ccccc2)CC(=NOCc2ccccc2)C[C@@H]1c1ccccc1 ZINC000073257544 221562667 /nfs/dbraw/zinc/56/26/67/221562667.db2.gz VUCFRUBUXMGNIA-JWQCQUIFSA-N 1 0 370.496 5.767 40 30 FKEBRO C[NH+]1[C@H](c2ccccc2)CC(=NOCc2ccccc2)C[C@H]1c1ccccc1 ZINC000073257545 221562702 /nfs/dbraw/zinc/56/27/02/221562702.db2.gz VUCFRUBUXMGNIA-DQEYMECFSA-N 1 0 370.496 5.767 40 30 FKEBRO CCCCCCCCCCCCCCCCCC[N+]1(CC)CCCCC1 ZINC000095681369 570470851 /nfs/dbraw/zinc/47/08/51/570470851.db2.gz CNDQRNKHSQJRCA-UHFFFAOYSA-N 1 0 366.698 8.269 40 30 FKEBRO CCCCCCCCCC[NH2+]CCC(S)(S)c1ccc(Cl)cc1 ZINC000095811611 209087004 /nfs/dbraw/zinc/08/70/04/209087004.db2.gz RKMSQJHWHGXADP-UHFFFAOYSA-N 1 0 374.059 6.473 40 30 FKEBRO CCCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C ZINC000095858854 570471394 /nfs/dbraw/zinc/47/13/94/570471394.db2.gz YZRVTWRPCLHSRW-UHFFFAOYSA-N 1 0 370.642 6.497 40 30 FKEBRO CCCCCCCCCCCCCCCCS/C(NCC)=[NH+]\CC ZINC000095902550 209086725 /nfs/dbraw/zinc/08/67/25/209086725.db2.gz XGIDGJASGYIQDR-UHFFFAOYSA-N 1 0 356.664 7.186 40 30 FKEBRO O=C1C(=CNNc2ccc(C(F)(F)F)c[nH+]2)CCCC1=Cc1ccccc1 ZINC000096401979 222120403 /nfs/dbraw/zinc/12/04/03/222120403.db2.gz RGQIZRJTWRQSDM-WNHWIJTESA-N 1 0 373.378 5.578 40 30 FKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]CCN1CCO ZINC000100048878 519993110 /nfs/dbraw/zinc/99/31/10/519993110.db2.gz QJEBJKXTNSYBGE-UHFFFAOYSA-N 1 0 352.607 5.954 40 30 FKEBRO CCCCCCCC/C=C\CCCCCCCC1=[NH+]CCN1CCO ZINC000100050103 519970775 /nfs/dbraw/zinc/97/07/75/519970775.db2.gz WGTDLPBPQKAPMN-KTKRTIGZSA-N 1 0 350.591 5.730 40 30 FKEBRO CCCCCCCCCCCCCCCCCCCCCC[NH+](C)C ZINC000100057502 570498627 /nfs/dbraw/zinc/49/86/27/570498627.db2.gz ICZKASVWFUJTEI-UHFFFAOYSA-N 1 0 353.679 8.370 40 30 FKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[NH+](C)C ZINC000100101899 519969589 /nfs/dbraw/zinc/96/95/89/519969589.db2.gz UCWYGNTYSWIDSW-QXMHVHEDSA-N 1 0 366.634 6.092 40 30 FKEBRO O=C1C=Cc2ccccc2C1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100248244 209212221 /nfs/dbraw/zinc/21/22/21/209212221.db2.gz LLHTVCHNLOWMLO-BASPJLQGSA-N 1 0 351.409 6.711 40 30 FKEBRO O=C1C=Cc2ccccc2C1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100248251 222239299 /nfs/dbraw/zinc/23/92/99/222239299.db2.gz LLHTVCHNLOWMLO-QKOXBGIQSA-N 1 0 351.409 6.711 40 30 FKEBRO O=C1C(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=Cc2ccccc21 ZINC000100248466 209211439 /nfs/dbraw/zinc/21/14/39/209211439.db2.gz IFTWYXOICQEYGR-BASPJLQGSA-N 1 0 351.409 6.711 40 30 FKEBRO O=C1C(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=Cc2ccccc21 ZINC000100248469 209211512 /nfs/dbraw/zinc/21/15/12/209211512.db2.gz IFTWYXOICQEYGR-SFFYKXJYSA-N 1 0 351.409 6.711 40 30 FKEBRO O=C1C(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=Cc2ccccc21 ZINC000100248472 222239760 /nfs/dbraw/zinc/23/97/60/222239760.db2.gz IFTWYXOICQEYGR-QKOXBGIQSA-N 1 0 351.409 6.711 40 30 FKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]CCCN1CCO ZINC000100307624 519992845 /nfs/dbraw/zinc/99/28/45/519992845.db2.gz GHWPSBBFDDROPZ-UHFFFAOYSA-N 1 0 366.634 6.344 40 30 FKEBRO Cc1ccc(/[NH+]=C(/C(c2ccccc2)c2ccccc2)N2CCOCC2)cc1 ZINC000100513010 206224261 /nfs/dbraw/zinc/22/42/61/206224261.db2.gz BXAORLGNIRMHKN-QPLCGJKRSA-N 1 0 370.496 5.189 40 30 FKEBRO CCCCCCCCCCCCCCCCn1cc[n+](CC(N)=NO)c1 ZINC000100529304 570761714 /nfs/dbraw/zinc/76/17/14/570761714.db2.gz LKPYYSVXBHHJIX-UHFFFAOYSA-O 1 0 365.586 5.003 40 30 FKEBRO CCCCCCCCC[NH2+]C[C@@H](O)c1cc2c(c3ccccc31)CCCC2 ZINC000100690270 520027179 /nfs/dbraw/zinc/02/71/79/520027179.db2.gz DXYRUPUYJUZIMF-RUZDIDTESA-N 1 0 367.577 6.092 40 30 FKEBRO CC(C)(C)[C@](O)(CC#CC[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2)c1ccccc1 ZINC000100725830 222250201 /nfs/dbraw/zinc/25/02/01/222250201.db2.gz FMISKHXPDOXXJM-TUSQITKMSA-N 1 0 367.577 5.214 40 30 FKEBRO CCCCCCCCCCCCCCCC[n+]1ccn(CC=NO)c1 ZINC000100749837 520004109 /nfs/dbraw/zinc/00/41/09/520004109.db2.gz YKRNNVXGGHJZBQ-CJLVFECKSA-O 1 0 350.571 5.717 40 30 FKEBRO CCCCCCCCCCCC[NH2+]CCOCCOCCOCCCC ZINC000100923443 222258107 /nfs/dbraw/zinc/25/81/07/222258107.db2.gz DTXRXPPSRFORIE-UHFFFAOYSA-N 1 0 373.622 5.347 40 30 FKEBRO CCCCCCCCOCC[NH+](CCO)CCOCCCCCCCC ZINC000100923558 209219448 /nfs/dbraw/zinc/21/94/48/209219448.db2.gz UWSSBTLLBIYKCP-UHFFFAOYSA-N 1 0 373.622 5.035 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC ZINC000100923616 570509044 /nfs/dbraw/zinc/50/90/44/570509044.db2.gz RJIRXFOWROZRFS-UHFFFAOYSA-N 1 0 356.615 6.107 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCO ZINC000100923834 209218515 /nfs/dbraw/zinc/21/85/15/209218515.db2.gz CHNBSTIXFLLHRO-UHFFFAOYSA-N 1 0 358.631 5.553 40 30 FKEBRO CCCCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000100923955 520011029 /nfs/dbraw/zinc/01/10/29/520011029.db2.gz WTPWJQBLXRBSIW-UHFFFAOYSA-N 1 0 362.578 5.727 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCC#N ZINC000100925710 570509236 /nfs/dbraw/zinc/50/92/36/570509236.db2.gz IIRYFQZVNAGCAC-UHFFFAOYSA-N 1 0 367.642 6.474 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCCC ZINC000100925783 205949215 /nfs/dbraw/zinc/94/92/15/205949215.db2.gz NIKYTJPIOQZULN-UHFFFAOYSA-N 1 0 370.686 7.361 40 30 FKEBRO CCCCCCCCCCCCCC[N+](C)(C)CC(=O)N1CCCCC1 ZINC000100931342 520007424 /nfs/dbraw/zinc/00/74/24/520007424.db2.gz IOLYTBFHMZUKOD-UHFFFAOYSA-N 1 0 367.642 5.776 40 30 FKEBRO CCCCCCCCCCCCCCC[C@@H](CC[NH+](C)C)OC(C)=O ZINC000100932685 222257666 /nfs/dbraw/zinc/25/76/66/222257666.db2.gz ZELSHWYPFWTLKL-QFIPXVFZSA-N 1 0 355.607 6.351 40 30 FKEBRO CCCCCCCCCCCCCCC[C@H](CC[NH+](C)C)OC(C)=O ZINC000100932688 222258205 /nfs/dbraw/zinc/25/82/05/222258205.db2.gz ZELSHWYPFWTLKL-JOCHJYFZSA-N 1 0 355.607 6.351 40 30 FKEBRO CCCCCCCCCCCCSCC[NH2+]CCSCCCC ZINC000100934623 209220189 /nfs/dbraw/zinc/22/01/89/209220189.db2.gz RMMQORWWQAZJKG-UHFFFAOYSA-N 1 0 361.705 6.763 40 30 FKEBRO CCCCCCCCCCCCCCOc1ccccc1C1=[NH+]CCN1 ZINC000100934646 209221001 /nfs/dbraw/zinc/22/10/01/209221001.db2.gz GZSACVNJJGMJCK-UHFFFAOYSA-N 1 0 358.570 6.116 40 30 FKEBRO CCCCCCCCCCCCOC(=O)C[N+](C)(CCCC)CCCC ZINC000100934685 209220914 /nfs/dbraw/zinc/22/09/14/209220914.db2.gz WWSFZQAVDLAUGJ-UHFFFAOYSA-N 1 0 370.642 6.497 40 30 FKEBRO CCCCCCCCCCCCOC(=O)C[N+](CCC)(CCC)CCC ZINC000100934686 222258438 /nfs/dbraw/zinc/25/84/38/222258438.db2.gz PTRRLYYLCWXYBO-UHFFFAOYSA-N 1 0 370.642 6.497 40 30 FKEBRO O/N=C1/CCCCCCCCCC[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000100950509 222258227 /nfs/dbraw/zinc/25/82/27/222258227.db2.gz MAFPEDHENQJTET-UGUGFTGJSA-N 1 0 356.554 5.979 40 30 FKEBRO CCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)CCCC2 ZINC000101014265 520013728 /nfs/dbraw/zinc/01/37/28/520013728.db2.gz IVLKQIREGFGACF-UHFFFAOYSA-N 1 0 358.634 7.063 40 30 FKEBRO CCCCCCCC/C=C\CCCCCCCC[NH2+]CCC(=O)OCC ZINC000101460688 205961478 /nfs/dbraw/zinc/96/14/78/205961478.db2.gz XRLIWQLZLWCKJU-QXMHVHEDSA-N 1 0 367.618 6.567 40 30 FKEBRO CCCCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[N@@H+](C)[C@H]1c1ccccc1 ZINC000102121253 222288991 /nfs/dbraw/zinc/28/89/91/222288991.db2.gz BIMIEBMZQZLFKK-VMFSPHAOSA-N 1 0 350.506 5.831 40 30 FKEBRO CC(C)(C)[C@](O)(CC#CC[N@@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2)c1ccccc1 ZINC000102676565 571103053 /nfs/dbraw/zinc/10/30/53/571103053.db2.gz FMISKHXPDOXXJM-SDUSCBPUSA-N 1 0 367.577 5.214 40 30 FKEBRO CC(C)Cc1ccc([C@H](C)/C=C2/CC[C@H](C[NH+]3CCCCC3)C2=O)cc1 ZINC000102852358 222310131 /nfs/dbraw/zinc/31/01/31/222310131.db2.gz ZKLVNVLQZNFKHL-OOWGCLKPSA-N 1 0 353.550 5.380 40 30 FKEBRO CCCCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2C[N@@H+](C)CC[C@H]21 ZINC000102998103 519975634 /nfs/dbraw/zinc/97/56/34/519975634.db2.gz DDPJQMPWGGYLRI-RBBKRZOGSA-N 1 0 356.554 5.270 40 30 FKEBRO CCCCCCCCCCCC[C@H](C[NH3+])CCCCCCCCCC ZINC000103574483 222340154 /nfs/dbraw/zinc/34/01/54/222340154.db2.gz ASAVFBNAUMXKHJ-XMMPIXPASA-N 1 0 353.679 8.403 40 30 FKEBRO CCCCCCCCCCCC[C@@H](C[NH3+])CCCCCCCCCC ZINC000103574494 570518965 /nfs/dbraw/zinc/51/89/65/570518965.db2.gz ASAVFBNAUMXKHJ-DEOSSOPVSA-N 1 0 353.679 8.403 40 30 FKEBRO CCCCCCCCCCO[P+](=O)OCCCCCCCCCC ZINC000103672283 222340522 /nfs/dbraw/zinc/34/05/22/222340522.db2.gz PGWXBHYYRSGZLP-UHFFFAOYSA-N 1 0 361.527 7.958 40 30 FKEBRO CCCCCCCCCCCC[n+]1ccc(CCCCCCCCC)cc1 ZINC000104036149 209258086 /nfs/dbraw/zinc/25/80/86/209258086.db2.gz ZQGOLEBFQSJAGE-UHFFFAOYSA-N 1 0 374.677 8.188 40 30 FKEBRO CCCCCCCCCC[C@H](O)C[NH+]1CCN(c2cccc(C)c2)CC1 ZINC000104063977 534983521 /nfs/dbraw/zinc/98/35/21/534983521.db2.gz VJINHTMZUPZCKC-QHCPKHFHSA-N 1 0 360.586 5.009 40 30 FKEBRO CCCCCCCCCC[C@@H](O)C[NH+]1CCN(c2cccc(C)c2)CC1 ZINC000104063982 534983584 /nfs/dbraw/zinc/98/35/84/534983584.db2.gz VJINHTMZUPZCKC-HSZRJFAPSA-N 1 0 360.586 5.009 40 30 FKEBRO C(/[NH+]=C\C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1 ZINC000104083223 209258023 /nfs/dbraw/zinc/25/80/23/209258023.db2.gz HDDVPUSEVBKLHY-ANYBSYGZSA-N 1 0 373.499 6.979 40 30 FKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+](C)(C)C ZINC000104110050 222350228 /nfs/dbraw/zinc/35/02/28/222350228.db2.gz DAJJORSFPYNZPN-SEYXRHQNSA-O 1 0 367.642 5.846 40 30 FKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+](C)(C)C ZINC000104110055 222350252 /nfs/dbraw/zinc/35/02/52/222350252.db2.gz DAJJORSFPYNZPN-OUKQBFOZSA-O 1 0 367.642 5.846 40 30 FKEBRO CCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CC)CC ZINC000104110077 222350742 /nfs/dbraw/zinc/35/07/42/222350742.db2.gz FWWQFQXSWHFTPW-UHFFFAOYSA-O 1 0 369.658 6.070 40 30 FKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)NCC[NH+](C)C ZINC000104110087 222351037 /nfs/dbraw/zinc/35/10/37/222351037.db2.gz XBAWSQDWPKWYFF-QXMHVHEDSA-N 1 0 352.607 5.702 40 30 FKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)NCC[NH+](C)C ZINC000104110093 570520334 /nfs/dbraw/zinc/52/03/34/570520334.db2.gz XBAWSQDWPKWYFF-VAWYXSNFSA-N 1 0 352.607 5.702 40 30 FKEBRO CCCCCCCCCCCCCCCC(=O)NCC[NH+](CC)CC ZINC000104110117 222350737 /nfs/dbraw/zinc/35/07/37/222350737.db2.gz KCLXSYIZWFJVDV-UHFFFAOYSA-N 1 0 354.623 5.926 40 30 FKEBRO CCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)C ZINC000104110133 209257858 /nfs/dbraw/zinc/25/78/58/209257858.db2.gz OTJQQAKRVGMJDZ-UHFFFAOYSA-O 1 0 369.658 6.070 40 30 FKEBRO C#CC[N+](C)(C)CCNC(=O)CCCCCCCCCCCCCCC ZINC000104119593 209258685 /nfs/dbraw/zinc/25/86/85/209258685.db2.gz ZSJJFOQLVGQNLB-UHFFFAOYSA-O 1 0 365.626 5.294 40 30 FKEBRO CCCCCCCCCCCCCCCCCC[n+]1cccc(C#N)c1 ZINC000104129410 519996160 /nfs/dbraw/zinc/99/61/60/519996160.db2.gz ZWZVSTNPGUKYJE-UHFFFAOYSA-N 1 0 357.606 7.107 40 30 FKEBRO CCCCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1 ZINC000104171450 519997098 /nfs/dbraw/zinc/99/70/98/519997098.db2.gz RVVCPFKESSLFTG-UHFFFAOYSA-N 1 0 368.670 7.115 40 30 FKEBRO CCCCCCCCCCCCCCCCCC[N+]1(C)CCOCC1 ZINC000104171453 519997451 /nfs/dbraw/zinc/99/74/51/519997451.db2.gz BYVVRXRDLHCKGV-UHFFFAOYSA-N 1 0 354.643 6.725 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(CCCC)CCOCC1 ZINC000104171463 520003750 /nfs/dbraw/zinc/00/37/50/520003750.db2.gz KOPJMVLFNSJVNJ-UHFFFAOYSA-N 1 0 368.670 7.115 40 30 FKEBRO CCCCCCCCc1ccc(OCCOCC[N+](C)(C)CC)cc1 ZINC000104177256 717147152 /nfs/dbraw/zinc/14/71/52/717147152.db2.gz BZCWPYPWUGSEIS-UHFFFAOYSA-N 1 0 350.567 5.081 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(C[C@@H]2CO2)CCOCC1 ZINC000104177269 520004319 /nfs/dbraw/zinc/00/43/19/520004319.db2.gz PNSPSHVFJRJSTO-HSZRJFAPSA-N 1 0 368.626 5.714 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(C[C@H]2CO2)CCOCC1 ZINC000104177272 520003377 /nfs/dbraw/zinc/00/33/77/520003377.db2.gz PNSPSHVFJRJSTO-QHCPKHFHSA-N 1 0 368.626 5.714 40 30 FKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)NCCC[NH+](C)C ZINC000104189044 222352567 /nfs/dbraw/zinc/35/25/67/222352567.db2.gz UCWYGNTYSWIDSW-VAWYXSNFSA-N 1 0 366.634 6.092 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(CC)CCSCC1 ZINC000104190161 520003689 /nfs/dbraw/zinc/00/36/89/520003689.db2.gz SCGDNCYLWHCCPA-UHFFFAOYSA-N 1 0 356.684 7.051 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)Cc1c[nH]cn1 ZINC000104190400 520004346 /nfs/dbraw/zinc/00/43/46/520004346.db2.gz WLRXCSUEKPRYJZ-UHFFFAOYSA-N 1 0 350.615 6.467 40 30 FKEBRO CCCCC[C@@H](C[NH+](C)C)C(/C=C/c1ccc(Cl)c(Cl)c1)=N/O ZINC000104194341 520291098 /nfs/dbraw/zinc/29/10/98/520291098.db2.gz NRHHMCVOSSAKLS-LSLCKSPRSA-N 1 0 357.325 5.595 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(C)=O ZINC000104201389 209259013 /nfs/dbraw/zinc/25/90/13/209259013.db2.gz WEFFFHXGXJABCD-UHFFFAOYSA-N 1 0 356.615 6.107 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCNC(C)=O ZINC000104201405 209259750 /nfs/dbraw/zinc/25/97/50/209259750.db2.gz TWLZKZDQUDPTOA-UHFFFAOYSA-O 1 0 355.631 5.680 40 30 FKEBRO CCCCCCCCCCCCCC[N+](=O)Cc1ccc([N+](=O)[O-])o1 ZINC000104203949 519988970 /nfs/dbraw/zinc/98/89/70/519988970.db2.gz HWLBMRKFSXGXGM-LVZFUZTISA-N 1 0 352.475 5.818 40 30 FKEBRO CCCCCCCCCCCCCC[N+](=O)Cc1ccc([N+](=O)[O-])o1 ZINC000104203952 519988925 /nfs/dbraw/zinc/98/89/25/519988925.db2.gz HWLBMRKFSXGXGM-JZJYNLBNSA-N 1 0 352.475 5.818 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CCSC(C)=O ZINC000104209255 222352355 /nfs/dbraw/zinc/35/23/55/222352355.db2.gz WUIPVRXIJSQBPP-UHFFFAOYSA-N 1 0 372.683 6.824 40 30 FKEBRO CC(=O)c1ccc(N=C2c3ccccc3CN2c2ccc(C(C)=O)cc2)cc1 ZINC000104218325 209260087 /nfs/dbraw/zinc/26/00/87/209260087.db2.gz BITDAUFPEKDVLP-IZHYLOQSSA-N 1 0 368.436 5.190 40 30 FKEBRO CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC[NH2+]1 ZINC000104268333 519996542 /nfs/dbraw/zinc/99/65/42/519996542.db2.gz TUHZITOMTKDVLJ-QFIPXVFZSA-N 1 0 367.618 6.543 40 30 FKEBRO CCCCCCCCCCCCCCCCCCOC(=O)[C@H]1CCC[NH2+]1 ZINC000104268337 519996579 /nfs/dbraw/zinc/99/65/79/519996579.db2.gz TUHZITOMTKDVLJ-JOCHJYFZSA-N 1 0 367.618 6.543 40 30 FKEBRO CCCCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1C(C)C ZINC000104326505 519990506 /nfs/dbraw/zinc/99/05/06/519990506.db2.gz WCOJLACCZHOZKF-UHFFFAOYSA-N 1 0 350.635 7.369 40 30 FKEBRO CCCCCCCN(CCCCCCC)C(=[NH2+])c1ccnc2ccccc21 ZINC000104331229 209261214 /nfs/dbraw/zinc/26/12/14/209261214.db2.gz IMGPGBFUGOSGFK-UHFFFAOYSA-N 1 0 367.581 6.803 40 30 FKEBRO Cc1ccc(/[NH+]=C(\C(c2ccccc2)c2ccccc2)N2CCCCC2)cc1 ZINC000104332995 209260728 /nfs/dbraw/zinc/26/07/28/209260728.db2.gz KBCGGHIOJYZTHJ-CYYJNZCTSA-N 1 0 368.524 6.343 40 30 FKEBRO CCCCCCCCN1CC[N@H+](CCCCCCCC)[C@H]2CCCC[C@@H]21 ZINC000104340068 570521256 /nfs/dbraw/zinc/52/12/56/570521256.db2.gz NZDPNEQUECZGAX-ZEQRLZLVSA-N 1 0 364.662 6.636 40 30 FKEBRO CCCCCCCC[N@@H+](Cc1ccccc1)C[C@@H](O)c1ccc(Cl)cc1 ZINC000104357841 222355991 /nfs/dbraw/zinc/35/59/91/222355991.db2.gz YYTIOGCYEJOABV-HSZRJFAPSA-N 1 0 373.968 6.236 40 30 FKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cccnc1 ZINC000104358609 520032800 /nfs/dbraw/zinc/03/28/00/520032800.db2.gz CGYQQYYNCUVRKC-QHCPKHFHSA-N 1 0 362.602 6.138 40 30 FKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cccnc1 ZINC000104358615 520032750 /nfs/dbraw/zinc/03/27/50/520032750.db2.gz CGYQQYYNCUVRKC-HSZRJFAPSA-N 1 0 362.602 6.138 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(C)C[C@@H]2CCCC[C@@H]2C1 ZINC000104377615 520003106 /nfs/dbraw/zinc/00/31/06/520003106.db2.gz JGHVKTBNPLLCNM-IQCGEYIDSA-N 1 0 364.682 7.734 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(C)C[C@H]2CCCC[C@@H]2C1 ZINC000104377618 520002846 /nfs/dbraw/zinc/00/28/46/520002846.db2.gz JGHVKTBNPLLCNM-JWQCQUIFSA-N 1 0 364.682 7.734 40 30 FKEBRO CCCCCCCCCCCCCCCC[N+]1(C)C[C@@H]2CCCC[C@H]2C1 ZINC000104377623 520004084 /nfs/dbraw/zinc/00/40/84/520004084.db2.gz JGHVKTBNPLLCNM-DQEYMECFSA-N 1 0 364.682 7.734 40 30 FKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2cccs2)c(OCC)c1 ZINC000105246273 570776517 /nfs/dbraw/zinc/77/65/17/570776517.db2.gz PJMARSAANYTQJK-UHFFFAOYSA-N 1 0 361.551 5.786 40 30 FKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2ccc(C(=O)OCC)cc2)o1 ZINC000105342609 263448017 /nfs/dbraw/zinc/44/80/17/263448017.db2.gz WVFLRRAJUDRDNK-UHFFFAOYSA-N 1 0 357.494 5.573 40 30 FKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2cccs2)c(OC)c1 ZINC000105343431 570777297 /nfs/dbraw/zinc/77/72/97/570777297.db2.gz STDLUROUENFZGA-UHFFFAOYSA-N 1 0 361.551 5.786 40 30 FKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO ZINC000111391781 571311007 /nfs/dbraw/zinc/31/10/07/571311007.db2.gz PNCQLRYMHQOAOR-UHFFFAOYSA-N 1 0 372.658 5.679 40 30 FKEBRO CC(C)(C)[NH2+]C1CCC(C(C)(C)C2CCC(NC(C)(C)C#N)CC2)CC1 ZINC000255188866 570620162 /nfs/dbraw/zinc/62/01/62/570620162.db2.gz MBXPOLKUUHNFFX-UHFFFAOYSA-N 1 0 361.618 5.410 40 30 FKEBRO O=C1C(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C=Cc2ccccc21 ZINC000260840588 571318467 /nfs/dbraw/zinc/31/84/67/571318467.db2.gz IFTWYXOICQEYGR-UHFFFAOYSA-N 1 0 351.409 6.711 40 30 FKEBRO N#Cc1ccc(Cl)cc1NC(=O)C[NH+](C1CCCCC1)C1CCCCC1 ZINC000408582009 570951316 /nfs/dbraw/zinc/95/13/16/570951316.db2.gz KZCYHDXXOUZZSL-UHFFFAOYSA-N 1 0 373.928 5.118 40 30 FKEBRO CCOc1ccc(-n2c(C)cc(/C=N\Cc3ccc(OC)cc3)c2C)cc1 ZINC000409187373 571216320 /nfs/dbraw/zinc/21/63/20/571216320.db2.gz PPXWJZCUNWSMJL-JLPGSUDCSA-N 1 0 362.473 5.121 40 30 FKEBRO