smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1[O-] ZINC000019848555 558294823 /nfs/dbraw/zinc/29/48/23/558294823.db2.gz JBPCTPOQZMYGDS-GEYWLOKFSA-N -1 3 410.426 1.690 50 10 HDCAHM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCCN1CCOCC1 ZINC000020266288 558352753 /nfs/dbraw/zinc/35/27/53/558352753.db2.gz CYJJBKDBLQVCGJ-BMRADRMJSA-N -1 3 406.552 1.316 50 10 HDCAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)cc1[O-])[NH2+][C@@]2(C)C(=O)[O-] ZINC000004594034 558831846 /nfs/dbraw/zinc/83/18/46/558831846.db2.gz OJCKOGNRPLFIFF-NWZZKEMCSA-N -1 3 412.398 1.400 50 10 HDCAHM CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c([O-])c2[C@H](N2CCOCC2)[C@@H]1O ZINC000019806093 558286176 /nfs/dbraw/zinc/28/61/76/558286176.db2.gz AMAWPOMGKCECTH-ZVEYMXKSSA-N -1 3 418.490 1.169 50 10 HDCAHM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)c1 ZINC000019361855 558876576 /nfs/dbraw/zinc/87/65/76/558876576.db2.gz NMTUXLAYQCSJBC-SQFISAMPSA-N -1 3 402.451 1.246 50 10 HDCAHM COc1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c([O-])c1 ZINC000245254609 569055454 /nfs/dbraw/zinc/05/54/54/569055454.db2.gz BAAZBPOREHGYMT-QLDGJZPUSA-N -1 3 410.426 1.690 50 10 HDCAHM CN1C(=O)C(=Cc2ccc([O-])c(I)c2)C(=O)N(C)C1=S ZINC000001186722 557234386 /nfs/dbraw/zinc/23/43/86/557234386.db2.gz MJIYKMVQPSQZCW-UHFFFAOYSA-N -1 3 402.213 1.596 50 10 HDCAHM O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000027493653 558673477 /nfs/dbraw/zinc/67/34/77/558673477.db2.gz XPAQSOZHTYGURN-UHFFFAOYSA-N -1 3 412.414 1.906 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-] ZINC000015319300 558732433 /nfs/dbraw/zinc/73/24/33/558732433.db2.gz WSXGKZNFMSEMLJ-GEYWLOKFSA-N -1 3 410.426 1.342 50 10 HDCAHM COc1ccc(N2CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000005262151 132304429 /nfs/dbraw/zinc/30/44/29/132304429.db2.gz IKLVMIZOTPINGB-OAHLLOKOSA-N -1 3 421.494 1.850 50 10 HDCAHM CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c([O-])c2[C@H](N2CCOCC2)[C@H]1O ZINC000019806097 558286057 /nfs/dbraw/zinc/28/60/57/558286057.db2.gz AMAWPOMGKCECTH-AUWWATPCSA-N -1 3 418.490 1.169 50 10 HDCAHM COc1ccc(N2CCN(C(=O)CC[N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000004734445 559033886 /nfs/dbraw/zinc/03/38/86/559033886.db2.gz QONPDRVSDNJLBQ-UHFFFAOYSA-N -1 3 409.533 1.774 50 10 HDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 ZINC000239309585 569054168 /nfs/dbraw/zinc/05/41/68/569054168.db2.gz HSXYIUUNZBZRFB-ASKKUZCQSA-N -1 3 411.370 1.594 50 10 HDCAHM COc1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c([O-])c1 ZINC000169693108 569139348 /nfs/dbraw/zinc/13/93/48/569139348.db2.gz BAAZBPOREHGYMT-MSQSPTIYSA-N -1 3 410.426 1.690 50 10 HDCAHM COC(=O)c1cc2ccccc2c(CN2CCN(C(=O)N3CCOCC3)CC2)c1[O-] ZINC000014199313 558635400 /nfs/dbraw/zinc/63/54/00/558635400.db2.gz AUBJWLNIVMNBIJ-UHFFFAOYSA-N -1 3 413.474 1.902 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-] ZINC000245236973 560037209 /nfs/dbraw/zinc/03/72/09/560037209.db2.gz XIJJZKASKOJNGG-ZOZBEKFXSA-N -1 3 422.503 1.631 50 10 biogenic,in-vitro HDCAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)cc1 ZINC000245329526 569056116 /nfs/dbraw/zinc/05/61/16/569056116.db2.gz ZZRTYDXLUMXEMY-XLAORIBOSA-N -1 3 424.409 1.472 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1[O-] ZINC000226985411 569039943 /nfs/dbraw/zinc/03/99/43/569039943.db2.gz SVCJZVBCCUKRQI-WCVJEAGWSA-N -1 3 400.362 1.443 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-] ZINC000013139916 558521694 /nfs/dbraw/zinc/52/16/94/558521694.db2.gz XIJJZKASKOJNGG-YYQBIWNASA-N -1 3 422.503 1.631 50 10 biogenic,in-vitro HDCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1[O-] ZINC000169697168 569139463 /nfs/dbraw/zinc/13/94/63/569139463.db2.gz JBPCTPOQZMYGDS-VLMPBXDWSA-N -1 3 410.426 1.690 50 10 HDCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1 ZINC000004580475 558766754 /nfs/dbraw/zinc/76/67/54/558766754.db2.gz PBTRMFPXAIATPQ-ORGXJRBJSA-N -1 3 410.426 1.690 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-] ZINC000169294050 560044545 /nfs/dbraw/zinc/04/45/45/560044545.db2.gz XIJJZKASKOJNGG-XGKMFUNXSA-N -1 3 422.503 1.631 50 10 biogenic,in-vitro HDCAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1 ZINC000102778889 560825363 /nfs/dbraw/zinc/82/53/63/560825363.db2.gz ZZRTYDXLUMXEMY-XMTFNYHQSA-N -1 3 424.409 1.472 50 10 HDCAHM CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c([O-])c2[C@@H](N2CCOCC2)[C@@H]1O ZINC000019806091 558285895 /nfs/dbraw/zinc/28/58/95/558285895.db2.gz AMAWPOMGKCECTH-CMVQJDTNSA-N -1 3 418.490 1.169 50 10 HDCAHM CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c([O-])c2[C@@H](N2CCOCC2)[C@H]1O ZINC000019806095 558286130 /nfs/dbraw/zinc/28/61/30/558286130.db2.gz AMAWPOMGKCECTH-KPMVZVDBSA-N -1 3 418.490 1.169 50 10 HDCAHM COC(=O)c1cc2ccccc2c(CN2CCN(S(=O)(=O)N(C)C)CC2)c1[O-] ZINC000026648822 569052109 /nfs/dbraw/zinc/05/21/09/569052109.db2.gz JTBSRMBRZLDYAD-UHFFFAOYSA-N -1 3 407.492 1.256 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c1[O-] ZINC000247932333 569057627 /nfs/dbraw/zinc/05/76/27/569057627.db2.gz SVCJZVBCCUKRQI-FZKCQIBNSA-N -1 3 400.362 1.443 50 10 HDCAHM COc1ccc(N2CCN(Cc3coc([O-])c(CN4CCOCC4)c3=O)CC2)cc1 ZINC000101373074 560793018 /nfs/dbraw/zinc/79/30/18/560793018.db2.gz XGRUCRHXVZPTCH-UHFFFAOYSA-N -1 3 415.490 1.508 50 10 HDCAHM COc1ccc(N2CCN(Cc3coc(=O)c(CN4CCOCC4)c3[O-])CC2)cc1 ZINC000101373074 560793021 /nfs/dbraw/zinc/79/30/21/560793021.db2.gz XGRUCRHXVZPTCH-UHFFFAOYSA-N -1 3 415.490 1.508 50 10 HDCAHM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000002306519 569372524 /nfs/dbraw/zinc/37/25/24/569372524.db2.gz WNERIQYJISLTIF-CPNJWEJPSA-N -1 3 408.458 1.996 50 10 HDCAHM CS(=O)(=O)Nc1ccccc1[C@H]1CC(c2ccccc2[O-])=NN1S(C)(=O)=O ZINC000252509028 559278120 /nfs/dbraw/zinc/27/81/20/559278120.db2.gz YBIQEQMFNDAFLB-MRXNPFEDSA-N -1 3 409.489 1.874 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-] ZINC000245236972 560037232 /nfs/dbraw/zinc/03/72/32/560037232.db2.gz XIJJZKASKOJNGG-KZDUYQQSSA-N -1 3 422.503 1.631 50 10 biogenic,in-vitro HDCAHM COc1ccc(N2CCN(Cc3c([O-])occ(CN4CCOCC4)c3=O)CC2)cc1 ZINC000101409957 560794383 /nfs/dbraw/zinc/79/43/83/560794383.db2.gz ZWJSBYPFPSMQGD-UHFFFAOYSA-N -1 3 415.490 1.508 50 10 HDCAHM COc1ccc(N2CCN(Cc3c([O-])c(CN4CCOCC4)coc3=O)CC2)cc1 ZINC000101409957 560794384 /nfs/dbraw/zinc/79/43/84/560794384.db2.gz ZWJSBYPFPSMQGD-UHFFFAOYSA-N -1 3 415.490 1.508 50 10 HDCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccccc2O)C1 ZINC000009060564 571217270 /nfs/dbraw/zinc/21/72/70/571217270.db2.gz XYMQAEZEUCXEIE-MRXNPFEDSA-N -1 3 409.489 1.874 50 10 HDCAHM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCN1CCCCC1 ZINC000002299753 132251922 /nfs/dbraw/zinc/25/19/22/132251922.db2.gz HUTVWXBFTADYPO-NTCAYCPXSA-N -1 3 421.295 1.991 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c1[O-] ZINC000106937941 560894764 /nfs/dbraw/zinc/89/47/64/560894764.db2.gz SVCJZVBCCUKRQI-VGWMRTNUSA-N -1 3 400.362 1.443 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-] ZINC000217595025 568473001 /nfs/dbraw/zinc/47/30/01/568473001.db2.gz WSXGKZNFMSEMLJ-VLMPBXDWSA-N -1 3 410.426 1.342 50 10 HDCAHM Cc1cc(C)[n-]c(=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000003308704 568877730 /nfs/dbraw/zinc/87/77/30/568877730.db2.gz IZRRWUSYUIWXGM-UHFFFAOYSA-N -1 3 422.536 1.428 50 10 HDCAHM COc1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c([O-])c1 ZINC000019848478 558294922 /nfs/dbraw/zinc/29/49/22/558294922.db2.gz BAAZBPOREHGYMT-SUWCGCSTSA-N -1 3 410.426 1.690 50 10 HDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21 ZINC000015218631 558855629 /nfs/dbraw/zinc/85/56/29/558855629.db2.gz HSXYIUUNZBZRFB-ROYATCLZSA-N -1 3 411.370 1.594 50 10 HDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 ZINC000239309588 569054186 /nfs/dbraw/zinc/05/41/86/569054186.db2.gz HSXYIUUNZBZRFB-MFCZKXCZSA-N -1 3 411.370 1.594 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-] ZINC000245256557 569055537 /nfs/dbraw/zinc/05/55/37/569055537.db2.gz RJZPGXCJJLRMQE-PTDBIEIZSA-N -1 3 404.463 1.924 50 10 HDCAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)cc1[O-])[NH2+][C@]2(C)C(=O)[O-] ZINC000004594036 558831838 /nfs/dbraw/zinc/83/18/38/558831838.db2.gz OJCKOGNRPLFIFF-IAGYGMIVSA-N -1 3 412.398 1.400 50 10 HDCAHM CS(=O)(=O)Nc1ccccc1[C@@H]1CC(c2ccccc2[O-])=NN1S(C)(=O)=O ZINC000252509027 559278103 /nfs/dbraw/zinc/27/81/03/559278103.db2.gz YBIQEQMFNDAFLB-INIZCTEOSA-N -1 3 409.489 1.874 50 10 HDCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCCN1CCOCC1 ZINC000019921403 558307158 /nfs/dbraw/zinc/30/71/58/558307158.db2.gz PFYZWODFVSFCRG-HKWRFOASSA-N -1 3 418.469 1.677 50 10 HDCAHM COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000016955118 569268564 /nfs/dbraw/zinc/26/85/64/569268564.db2.gz RERUIJCOUQTGHL-UHFFFAOYSA-N -1 3 424.280 1.912 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-] ZINC000019848902 558295154 /nfs/dbraw/zinc/29/51/54/558295154.db2.gz RJZPGXCJJLRMQE-YJXLLHPSSA-N -1 3 404.463 1.924 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1[O-] ZINC000004580417 558762735 /nfs/dbraw/zinc/76/27/35/558762735.db2.gz JBPCTPOQZMYGDS-DOWNOZBLSA-N -1 3 410.426 1.690 50 10 HDCAHM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)c1 ZINC000100792861 559267391 /nfs/dbraw/zinc/26/73/91/559267391.db2.gz NMTUXLAYQCSJBC-FYWRMAATSA-N -1 3 402.451 1.246 50 10 HDCAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1 ZINC000102778892 560825324 /nfs/dbraw/zinc/82/53/24/560825324.db2.gz ZZRTYDXLUMXEMY-WNRNVDISSA-N -1 3 424.409 1.472 50 10 HDCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCCN1CCOCC1 ZINC000019899356 558304887 /nfs/dbraw/zinc/30/48/87/558304887.db2.gz BZMNAICZTJQPAG-SILNSSARSA-N -1 3 400.479 1.538 50 10 HDCAHM COc1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c([O-])c1 ZINC000004580329 558762471 /nfs/dbraw/zinc/76/24/71/558762471.db2.gz BAAZBPOREHGYMT-ORGXJRBJSA-N -1 3 410.426 1.690 50 10 HDCAHM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000011906370 559266602 /nfs/dbraw/zinc/26/66/02/559266602.db2.gz KRPBIZHCDDPFCY-UHFFFAOYSA-N -1 3 410.429 1.283 50 10 HDCAHM COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000009571118 571268977 /nfs/dbraw/zinc/26/89/77/571268977.db2.gz LWRYUPFHIQPYFX-UHFFFAOYSA-N -1 3 405.436 1.167 50 10 HDCAHM COc1ccc(OC)c(N2C(=O)C(=CNCCN3CCCCC3)C(=O)[N-]C2=S)c1 ZINC000019994640 558317680 /nfs/dbraw/zinc/31/76/80/558317680.db2.gz CPIPHCZEMHKARK-FYWRMAATSA-N -1 3 418.519 1.411 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1[O-] ZINC000245255504 569055450 /nfs/dbraw/zinc/05/54/50/569055450.db2.gz JBPCTPOQZMYGDS-FSNCLGKMSA-N -1 3 410.426 1.690 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1[O-] ZINC000245257193 569055622 /nfs/dbraw/zinc/05/56/22/569055622.db2.gz WSXGKZNFMSEMLJ-FSNCLGKMSA-N -1 3 410.426 1.342 50 10 HDCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1 ZINC000247957360 569057543 /nfs/dbraw/zinc/05/75/43/569057543.db2.gz PBTRMFPXAIATPQ-QLDGJZPUSA-N -1 3 410.426 1.690 50 10 HDCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1 ZINC000169697338 569139486 /nfs/dbraw/zinc/13/94/86/569139486.db2.gz PBTRMFPXAIATPQ-MSQSPTIYSA-N -1 3 410.426 1.690 50 10 HDCAHM COC(=O)Cc1c(C)c2ccc([O-])c(CN[C@@]3(C)CCS(=O)(=O)C3)c2oc1=O ZINC000009183790 571234577 /nfs/dbraw/zinc/23/45/77/571234577.db2.gz XSSNNPKGPIWNCX-IBGZPJMESA-N -1 3 409.460 1.189 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1[O-] ZINC000247932338 524130694 /nfs/dbraw/zinc/13/06/94/524130694.db2.gz SVCJZVBCCUKRQI-UGUYLWEFSA-N -1 3 400.362 1.443 50 10 HDCAHM COc1ccc(N2CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000005262150 536687380 /nfs/dbraw/zinc/68/73/80/536687380.db2.gz IKLVMIZOTPINGB-HNNXBMFYSA-N -1 3 421.494 1.850 50 10 HDCAHM COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1 ZINC000018211851 560784698 /nfs/dbraw/zinc/78/46/98/560784698.db2.gz PBTRMFPXAIATPQ-SUWCGCSTSA-N -1 3 410.426 1.690 50 10 HDCAHM CCc1[n-]nc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C(=O)OC ZINC000048991618 571041008 /nfs/dbraw/zinc/04/10/08/571041008.db2.gz DWDVBLXOAGVLDY-UHFFFAOYSA-N -1 3 408.480 1.278 50 10 HDCAHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCN1CCOCC1 ZINC000019921394 558307095 /nfs/dbraw/zinc/30/70/95/558307095.db2.gz JTUHNKFIOYIRDU-HKWRFOASSA-N -1 3 416.478 1.157 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-] ZINC000004581124 558767155 /nfs/dbraw/zinc/76/71/55/558767155.db2.gz RJZPGXCJJLRMQE-OSAWLIQMSA-N -1 3 404.463 1.924 50 10 HDCAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(O)cc3[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]2C1=O ZINC000033713543 559233999 /nfs/dbraw/zinc/23/39/99/559233999.db2.gz OJCKOGNRPLFIFF-DLRJPAPCSA-N -1 3 412.398 1.400 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1[O-] ZINC000245257192 569055586 /nfs/dbraw/zinc/05/55/86/569055586.db2.gz WSXGKZNFMSEMLJ-DOWNOZBLSA-N -1 3 410.426 1.342 50 10 HDCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2O)C1 ZINC000009060563 571217140 /nfs/dbraw/zinc/21/71/40/571217140.db2.gz XYMQAEZEUCXEIE-INIZCTEOSA-N -1 3 409.489 1.874 50 10 HDCAHM CCN(CC)CCNNC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000017195559 560703370 /nfs/dbraw/zinc/70/33/70/560703370.db2.gz WFSNOISFCPCPHC-SDNWHVSQSA-N -1 3 424.299 1.556 50 10 HDCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCN1CCOCC1 ZINC000019921397 558307193 /nfs/dbraw/zinc/30/71/93/558307193.db2.gz SDNMMDOMIZWOGW-RGEXLXHISA-N -1 3 404.442 1.287 50 10 HDCAHM CC1(C)Oc2ccc(/C=C\C(=O)N3CCOCC3)c([O-])c2[C@H](N2CCOCC2)[C@@H]1O ZINC000005415799 560584658 /nfs/dbraw/zinc/58/46/58/560584658.db2.gz AMAWPOMGKCECTH-WXXRXALHSA-N -1 3 418.490 1.169 50 10 HDCAHM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-] ZINC000169680989 569127037 /nfs/dbraw/zinc/12/70/37/569127037.db2.gz RJZPGXCJJLRMQE-JXSLOMFPSA-N -1 3 404.463 1.924 50 10 HDCAHM COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000009571122 571268961 /nfs/dbraw/zinc/26/89/61/571268961.db2.gz AMLSTMPVSNAKMW-UHFFFAOYSA-N -1 3 405.436 1.167 50 10 HDCAHM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1[O-] ZINC000003068599 557794729 /nfs/dbraw/zinc/79/47/29/557794729.db2.gz WSXQBCPODGHUAX-UHFFFAOYSA-N -1 3 416.171 1.439 50 10 HDCAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21 ZINC000169684082 560765592 /nfs/dbraw/zinc/76/55/92/560765592.db2.gz HSXYIUUNZBZRFB-NLDJYOPPSA-N -1 3 411.370 1.594 50 10 HDCAHM COC(=O)Cc1c(C)c2ccc([O-])c(CN[C@]3(C)CCS(=O)(=O)C3)c2oc1=O ZINC000009183789 571234499 /nfs/dbraw/zinc/23/44/99/571234499.db2.gz XSSNNPKGPIWNCX-LJQANCHMSA-N -1 3 409.460 1.189 50 10 HDCAHM O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000025284862 558636550 /nfs/dbraw/zinc/63/65/50/558636550.db2.gz RGMLZEAGKJFMJH-UHFFFAOYSA-N -1 3 421.431 1.536 50 10 HDCAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(O)cc3[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]2C1=O ZINC000015276147 558730171 /nfs/dbraw/zinc/73/01/71/558730171.db2.gz OJCKOGNRPLFIFF-GRXQJBFDSA-N -1 3 412.398 1.400 50 10 HDCAHM