smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1/C=C1/SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000096346681 206123577 /nfs/dbraw/zinc/12/35/77/206123577.db2.gz OPLXTGJHBPVMKV-QGOAFFKASA-N 1 2 383.542 3.845 50 10 GHCALO CC[NH+]1CCN([C@@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021486914 570280779 /nfs/dbraw/zinc/28/07/79/570280779.db2.gz XAFSFXYJOJWLJD-FQEVSTJZSA-N 1 2 382.895 3.716 50 10 GHCALO CC(C)(C)c1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000096935903 203834285 /nfs/dbraw/zinc/83/42/85/203834285.db2.gz ZHSBRVKFPTUJLO-SAPNQHFASA-N 1 2 390.574 3.518 50 10 GHCALO Cc1cc(C)c(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1C ZINC000098002424 206124166 /nfs/dbraw/zinc/12/41/66/206124166.db2.gz HLVPDIXHJNCVGR-QGOAFFKASA-N 1 2 390.574 3.535 50 10 GHCALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(Cl)cc(C(C)=O)c1O)CC2 ZINC000097395026 570526510 /nfs/dbraw/zinc/52/65/10/570526510.db2.gz MDKOQODJBOIISL-UHFFFAOYSA-N 1 2 375.852 3.824 50 10 GHCALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(Cl)cc(C(C)=O)c1O)CC2 ZINC000097395026 570526517 /nfs/dbraw/zinc/52/65/17/570526517.db2.gz MDKOQODJBOIISL-UHFFFAOYSA-N 1 2 375.852 3.824 50 10 GHCALO CN1CCCc2cc([C@H](CNC(=O)CCC3CCCC3)[NH+]3CCOCC3)ccc21 ZINC000016838258 570912557 /nfs/dbraw/zinc/91/25/57/570912557.db2.gz QLNKECWEEXVNHZ-QHCPKHFHSA-N 1 2 399.579 3.529 50 10 GHCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000019794006 860370102 /nfs/dbraw/zinc/37/01/02/860370102.db2.gz OJGIPEYIYDWOGZ-UHFFFAOYSA-N 1 2 380.444 3.840 50 10 GHCALO C[N@H+](Cc1ccccc1)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000007814629 204252294 /nfs/dbraw/zinc/25/22/94/204252294.db2.gz QBGYHVOBVSCCJW-UHFFFAOYSA-N 1 2 390.483 3.650 50 10 GHCALO C[N@@H+](Cc1ccccc1)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000007814629 204252297 /nfs/dbraw/zinc/25/22/97/204252297.db2.gz QBGYHVOBVSCCJW-UHFFFAOYSA-N 1 2 390.483 3.650 50 10 GHCALO CCCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CC[NH+](C)CC2)c1O ZINC000019908970 570229126 /nfs/dbraw/zinc/22/91/26/570229126.db2.gz CAGDMNJGCTYLMC-UHFFFAOYSA-N 1 2 392.499 3.866 50 10 GHCALO CCCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCN(C)CC2)c1O ZINC000019908970 570229129 /nfs/dbraw/zinc/22/91/29/570229129.db2.gz CAGDMNJGCTYLMC-UHFFFAOYSA-N 1 2 392.499 3.866 50 10 GHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@H]2C)cc1 ZINC000035369235 570344199 /nfs/dbraw/zinc/34/41/99/570344199.db2.gz YCSNFBNKAMBTGJ-MRXNPFEDSA-N 1 2 393.487 3.579 50 10 GHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@H]2C)cc1 ZINC000035369235 570344202 /nfs/dbraw/zinc/34/42/02/570344202.db2.gz YCSNFBNKAMBTGJ-MRXNPFEDSA-N 1 2 393.487 3.579 50 10 GHCALO Cn1c2ccccc2nc1-c1cc2ccc(O)c(C[NH+]3CCCC3)c2oc1=O ZINC000001155881 570453051 /nfs/dbraw/zinc/45/30/51/570453051.db2.gz PKQHRMASFBIBTR-UHFFFAOYSA-N 1 2 375.428 3.648 50 10 biogenic GHCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccccc4Cl)no3)CC2)cc1 ZINC000055561867 570696735 /nfs/dbraw/zinc/69/67/35/570696735.db2.gz FIQZDBSRMLJGPS-UHFFFAOYSA-N 1 2 384.867 3.721 50 10 GHCALO Cc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4ccccc4)CC3)C2=O)o1 ZINC000020065768 570238538 /nfs/dbraw/zinc/23/85/38/570238538.db2.gz FVEKAMLLNWHURM-QGOAFFKASA-N 1 2 399.541 3.569 50 10 GHCALO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc(Cl)cc(Br)c2O)N1 ZINC000575442885 570313143 /nfs/dbraw/zinc/31/31/43/570313143.db2.gz DEECMNORASODAB-CYBMUJFWSA-N 1 2 392.644 3.655 50 10 GHCALO Cc1cc(C(=O)Nc2ccc(N3CCOCC3)[nH+]c2C)c(C)n1-c1ccccc1 ZINC000123167479 570408780 /nfs/dbraw/zinc/40/87/80/570408780.db2.gz YJBHWCDEHAYCJY-UHFFFAOYSA-N 1 2 390.487 3.886 50 10 GHCALO COc1c(C)c[nH+]c(CNC(=S)Nc2ccc3c(c2)OC(F)(F)O3)c1C ZINC000050254149 205129405 /nfs/dbraw/zinc/12/94/05/205129405.db2.gz MQQHIJORFFOILL-UHFFFAOYSA-N 1 2 381.404 3.515 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@@H+]3CCC[C@H]3[C@H]2C2CCCCC2)c1O ZINC000239338659 570429208 /nfs/dbraw/zinc/42/92/08/570429208.db2.gz KXCWQDNTZPHYMT-AZUAARDMSA-N 1 2 389.496 3.538 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@H+]3CCC[C@H]3[C@H]2C2CCCCC2)c1O ZINC000239338659 570429213 /nfs/dbraw/zinc/42/92/13/570429213.db2.gz KXCWQDNTZPHYMT-AZUAARDMSA-N 1 2 389.496 3.538 50 10 GHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c[nH]c4ccc(C)cc34)C[C@@H]2C)cc1 ZINC000002224493 536697266 /nfs/dbraw/zinc/69/72/66/536697266.db2.gz ZEIMRPMNCPVADE-KRWDZBQOSA-N 1 2 377.488 3.878 50 10 GHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c[nH]c4ccc(C)cc34)C[C@@H]2C)cc1 ZINC000002224493 536697270 /nfs/dbraw/zinc/69/72/70/536697270.db2.gz ZEIMRPMNCPVADE-KRWDZBQOSA-N 1 2 377.488 3.878 50 10 GHCALO C[C@H]1CCCC[C@@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653293 570368219 /nfs/dbraw/zinc/36/82/19/570368219.db2.gz UQEQEIIUUFHENS-FDDCHVKYSA-N 1 2 398.551 3.567 50 10 GHCALO C[C@H]1CCCC[C@@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653293 570368223 /nfs/dbraw/zinc/36/82/23/570368223.db2.gz UQEQEIIUUFHENS-FDDCHVKYSA-N 1 2 398.551 3.567 50 10 GHCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCOCC2)c1O ZINC000032751068 570791787 /nfs/dbraw/zinc/79/17/87/570791787.db2.gz ZVTHPUXBIBGTKJ-UHFFFAOYSA-N 1 2 376.456 3.938 50 10 GHCALO COc1ccc(N2CCN(c3cc(Nc4ccc(C)cc4)[nH+]cn3)CC2)cc1 ZINC000006793771 204207629 /nfs/dbraw/zinc/20/76/29/204207629.db2.gz YICLEEVEJODETD-UHFFFAOYSA-N 1 2 375.476 3.864 50 10 GHCALO COc1ccc(N2CC[N@H+](Cc3nc(Cc4cccc(F)c4)no3)[C@@H](C)C2)cc1 ZINC000013595370 570761425 /nfs/dbraw/zinc/76/14/25/570761425.db2.gz GYEKTZVRDOGVSU-INIZCTEOSA-N 1 2 396.466 3.519 50 10 GHCALO COc1ccc(N2CC[N@@H+](Cc3nc(Cc4cccc(F)c4)no3)[C@@H](C)C2)cc1 ZINC000013595370 570761428 /nfs/dbraw/zinc/76/14/28/570761428.db2.gz GYEKTZVRDOGVSU-INIZCTEOSA-N 1 2 396.466 3.519 50 10 GHCALO CC12CN3CC(c4ccccc4)(C[N@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323680 570974503 /nfs/dbraw/zinc/97/45/03/570974503.db2.gz FUPKOYYMJAVKPH-UHFFFAOYSA-N 1 2 384.479 3.702 50 10 biogenic GHCALO CC12CN3CC(c4ccccc4)(C[N@@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323680 570974508 /nfs/dbraw/zinc/97/45/08/570974508.db2.gz FUPKOYYMJAVKPH-UHFFFAOYSA-N 1 2 384.479 3.702 50 10 biogenic GHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)CC(C)(C)C)c3ccco3)CC2)cc1 ZINC000056946205 861848111 /nfs/dbraw/zinc/84/81/11/861848111.db2.gz SKQRIYBIESAZHQ-HXUWFJFHSA-N 1 2 399.535 3.704 50 10 GHCALO COc1ccc(N2CC[N@@H+]([C@@H](C)C(=O)c3c[nH]c4ccccc43)C[C@H]2C)cc1 ZINC000061947425 536700130 /nfs/dbraw/zinc/70/01/30/536700130.db2.gz QBWWYEMWPYCDIA-SJORKVTESA-N 1 2 377.488 3.958 50 10 GHCALO COc1ccc(N2CC[N@H+]([C@@H](C)C(=O)c3c[nH]c4ccccc43)C[C@H]2C)cc1 ZINC000061947425 536700134 /nfs/dbraw/zinc/70/01/34/536700134.db2.gz QBWWYEMWPYCDIA-SJORKVTESA-N 1 2 377.488 3.958 50 10 GHCALO COc1ccc(N2CC[N@@H+]([C@@H](C)C(=O)c3c[nH]c4ccccc43)C[C@@H]2C)cc1 ZINC000061947426 536700444 /nfs/dbraw/zinc/70/04/44/536700444.db2.gz QBWWYEMWPYCDIA-IRXDYDNUSA-N 1 2 377.488 3.958 50 10 GHCALO COc1ccc(N2CC[N@H+]([C@@H](C)C(=O)c3c[nH]c4ccccc43)C[C@@H]2C)cc1 ZINC000061947426 536700453 /nfs/dbraw/zinc/70/04/53/536700453.db2.gz QBWWYEMWPYCDIA-IRXDYDNUSA-N 1 2 377.488 3.958 50 10 GHCALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(O)c(Cl)cc(Cl)c3O)CC2)cc1 ZINC000025059873 570404738 /nfs/dbraw/zinc/40/47/38/570404738.db2.gz ZCHMRIJWYZYVFT-UHFFFAOYSA-N 1 2 398.246 3.635 50 10 GHCALO CCCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013323189 570895324 /nfs/dbraw/zinc/89/53/24/570895324.db2.gz XDLBMVCWIOHUTF-IBGZPJMESA-N 1 2 395.547 3.647 50 10 GHCALO COc1ccc([C@@H](c2cc(Cl)c3cccnc3c2O)N2CC[NH+](C)CC2)cc1 ZINC000019898713 570228381 /nfs/dbraw/zinc/22/83/81/570228381.db2.gz YNMYELPINOSQOE-NRFANRHFSA-N 1 2 397.906 3.939 50 10 GHCALO COc1ccc([C@@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(C)CC2)cc1 ZINC000019898713 570228385 /nfs/dbraw/zinc/22/83/85/570228385.db2.gz YNMYELPINOSQOE-NRFANRHFSA-N 1 2 397.906 3.939 50 10 GHCALO C[C@H]1CCCC[C@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653299 570368285 /nfs/dbraw/zinc/36/82/85/570368285.db2.gz UQEQEIIUUFHENS-MBSDFSHPSA-N 1 2 398.551 3.567 50 10 GHCALO C[C@H]1CCCC[C@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653299 570368289 /nfs/dbraw/zinc/36/82/89/570368289.db2.gz UQEQEIIUUFHENS-MBSDFSHPSA-N 1 2 398.551 3.567 50 10 GHCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)cc1OC ZINC000001237922 570947909 /nfs/dbraw/zinc/94/79/09/570947909.db2.gz SBBPSSHBFOXAGV-UHFFFAOYSA-N 1 2 381.428 3.779 50 10 biogenic GHCALO CSc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c32)cc1 ZINC000218519554 570335970 /nfs/dbraw/zinc/33/59/70/570335970.db2.gz UZPXTLBLCUIHHK-UHFFFAOYSA-N 1 2 383.469 3.924 50 10 GHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1 ZINC000054147542 570450587 /nfs/dbraw/zinc/45/05/87/570450587.db2.gz XOAWGABLPXPHPD-UHFFFAOYSA-N 1 2 384.863 3.777 50 10 aggregator GHCALO Oc1ccc(-c2[nH+]c3ccccn3c2Nc2ccc3c(c2)OCCO3)cc1O ZINC000035606419 570555675 /nfs/dbraw/zinc/55/56/75/570555675.db2.gz FUIRFQQDHSRRGC-UHFFFAOYSA-N 1 2 375.384 3.927 50 10 GHCALO O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(O)c(C[NH+]3CCCC3)c2o1 ZINC000004353802 570691004 /nfs/dbraw/zinc/69/10/04/570691004.db2.gz QITCTCYYUNZGMV-UHFFFAOYSA-N 1 2 389.407 3.868 50 10 biogenic GHCALO COc1ccc(-c2cc3ccc(O)c(C[NH2+]CC(C)C)c3oc2=O)cc1OC ZINC000013722200 570780406 /nfs/dbraw/zinc/78/04/06/570780406.db2.gz ADGRFBHWJWIXRI-UHFFFAOYSA-N 1 2 383.444 3.928 50 10 GHCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c(OC)c1 ZINC000004084911 204026728 /nfs/dbraw/zinc/02/67/28/204026728.db2.gz LDYSAUNMMYGANF-UHFFFAOYSA-N 1 2 381.428 3.779 50 10 biogenic GHCALO CCc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccccc4)CC3)c2oc1=O ZINC000058104636 136154303 /nfs/dbraw/zinc/15/43/03/136154303.db2.gz ILRLPVNKGNGZFX-UHFFFAOYSA-N 1 2 378.472 3.692 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@@H+]3CCC[C@@H]3[C@H]2C2CCCCC2)c1O ZINC000239338661 570429233 /nfs/dbraw/zinc/42/92/33/570429233.db2.gz KXCWQDNTZPHYMT-UYAOXDASSA-N 1 2 389.496 3.538 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@H+]3CCC[C@@H]3[C@H]2C2CCCCC2)c1O ZINC000239338661 570429239 /nfs/dbraw/zinc/42/92/39/570429239.db2.gz KXCWQDNTZPHYMT-UYAOXDASSA-N 1 2 389.496 3.538 50 10 GHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cccc4ccccc43)CC2)cc1 ZINC000055562687 570696780 /nfs/dbraw/zinc/69/67/80/570696780.db2.gz RGLDDQIJBYWJDP-UHFFFAOYSA-N 1 2 375.472 3.609 50 10 GHCALO COc1ccc(N2CCN(C(=O)c3ccccc3-c3[nH]cc[nH+]3)CC2(C)C)cc1 ZINC000077485199 136172294 /nfs/dbraw/zinc/17/22/94/136172294.db2.gz HPTWDXCYQQZUKU-UHFFFAOYSA-N 1 2 390.487 3.826 50 10 GHCALO Cc1ccc(N2CC[NH+](CN3C(=O)/C(=C\c4ccco4)SC3=S)CC2)cc1 ZINC000019905183 570228683 /nfs/dbraw/zinc/22/86/83/570228683.db2.gz OBLCNVWLSYMORZ-QGOAFFKASA-N 1 2 399.541 3.569 50 10 GHCALO C[NH+](C)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000004339978 570678233 /nfs/dbraw/zinc/67/82/33/570678233.db2.gz FFZOZZSZGFOVGS-UHFFFAOYSA-N 1 2 397.814 3.987 50 10 biogenic GHCALO CC(=O)c1ccc(N2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1 ZINC000055292199 570690688 /nfs/dbraw/zinc/69/06/88/570690688.db2.gz WQUDTDOGHHUGDH-UHFFFAOYSA-N 1 2 389.293 3.680 50 10 GHCALO COc1cc(Br)cc(C[NH+]2CCN(c3ccccc3F)CC2)c1O ZINC000096876690 136187659 /nfs/dbraw/zinc/18/76/59/136187659.db2.gz ZLYFPGKZXITLFK-UHFFFAOYSA-N 1 2 395.272 3.625 50 10 GHCALO Cc1cc(C(=O)Cn2c3ccccc3[nH+]c2NCCO)c(C)n1-c1ccccc1 ZINC000003429106 862401426 /nfs/dbraw/zinc/40/14/26/862401426.db2.gz VNRRPINIMFTTOQ-UHFFFAOYSA-N 1 2 388.471 3.731 50 10 GHCALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc21 ZINC000000941143 206290694 /nfs/dbraw/zinc/29/06/94/206290694.db2.gz BZAPTYGRFBHIIO-UHFFFAOYSA-N 1 2 377.444 3.894 50 10 biogenic GHCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)CC2(CCCCC2)C1=O ZINC000022358776 207252681 /nfs/dbraw/zinc/25/26/81/207252681.db2.gz AENBWZPRUAATFF-UHFFFAOYSA-N 1 2 383.536 3.776 50 10 GHCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)CC2(CCCCC2)C1=O ZINC000022358776 207252686 /nfs/dbraw/zinc/25/26/86/207252686.db2.gz AENBWZPRUAATFF-UHFFFAOYSA-N 1 2 383.536 3.776 50 10 GHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)CC(C)(C)C)c3ccco3)CC2)cc1 ZINC000056946204 861848438 /nfs/dbraw/zinc/84/84/38/861848438.db2.gz SKQRIYBIESAZHQ-FQEVSTJZSA-N 1 2 399.535 3.704 50 10 GHCALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000020101334 207177190 /nfs/dbraw/zinc/17/71/90/207177190.db2.gz GMPHDVGWIINCED-CQSZACIVSA-N 1 2 384.288 3.603 50 10 GHCALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000020101334 207177196 /nfs/dbraw/zinc/17/71/96/207177196.db2.gz GMPHDVGWIINCED-CQSZACIVSA-N 1 2 384.288 3.603 50 10 GHCALO O=C(/C=C/c1ccc(N2CCCCCC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012632304 136200540 /nfs/dbraw/zinc/20/05/40/136200540.db2.gz PCNWNVXGGMCZBW-JLHYYAGUSA-N 1 2 390.531 3.824 50 10 GHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000054225189 536694320 /nfs/dbraw/zinc/69/43/20/536694320.db2.gz LMNFTFQSXLBXBI-UHFFFAOYSA-N 1 2 394.302 3.763 50 10 GHCALO C[C@@H]1CCCC[C@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653296 207280118 /nfs/dbraw/zinc/28/01/18/207280118.db2.gz UQEQEIIUUFHENS-JPYJTQIMSA-N 1 2 398.551 3.567 50 10 GHCALO C[C@@H]1CCCC[C@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653296 207280122 /nfs/dbraw/zinc/28/01/22/207280122.db2.gz UQEQEIIUUFHENS-JPYJTQIMSA-N 1 2 398.551 3.567 50 10 GHCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]Cc2cccnc2)cc1 ZINC000006673205 570529691 /nfs/dbraw/zinc/52/96/91/570529691.db2.gz JOUNQJJZFDJBJV-UHFFFAOYSA-N 1 2 388.423 3.859 50 10 GHCALO O=C1c2ccccc2C(=O)c2c1cccc2N1CC[NH+](Cc2ccccc2)CC1 ZINC000055433289 570695787 /nfs/dbraw/zinc/69/57/87/570695787.db2.gz CCWDECXWVMFELC-UHFFFAOYSA-N 1 2 382.463 3.784 50 10 GHCALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2cccc(F)c2)CC1 ZINC000095220940 208155512 /nfs/dbraw/zinc/15/55/12/208155512.db2.gz JSCXCNHLTGVPCN-UHFFFAOYSA-N 1 2 379.273 3.612 50 10 GHCALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000095220940 208155520 /nfs/dbraw/zinc/15/55/20/208155520.db2.gz JSCXCNHLTGVPCN-UHFFFAOYSA-N 1 2 379.273 3.612 50 10 GHCALO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CC[NH+](C)CC3)c21 ZINC000019789447 206296502 /nfs/dbraw/zinc/29/65/02/206296502.db2.gz JXOJPBJBHDCLFP-UHFFFAOYSA-N 1 2 394.471 3.730 50 10 GHCALO COc1ccc([C@H](c2cc(Cl)c3cccnc3c2O)N2CC[NH+](C)CC2)cc1 ZINC000019898712 207169411 /nfs/dbraw/zinc/16/94/11/207169411.db2.gz YNMYELPINOSQOE-OAQYLSRUSA-N 1 2 397.906 3.939 50 10 GHCALO COc1ccc([C@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(C)CC2)cc1 ZINC000019898712 207169416 /nfs/dbraw/zinc/16/94/16/207169416.db2.gz YNMYELPINOSQOE-OAQYLSRUSA-N 1 2 397.906 3.939 50 10 GHCALO O=C1/C(=C\c2ccc3ccccc3c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096930802 208329745 /nfs/dbraw/zinc/32/97/45/208329745.db2.gz HNSYUEQDXWPHBL-XDJHFCHBSA-N 1 2 398.553 3.763 50 10 GHCALO Cc1cc(C(=O)NCc2ccnc(-n3cc[nH+]c3)c2)c(C)n1-c1cccc(F)c1 ZINC000124861521 570444195 /nfs/dbraw/zinc/44/41/95/570444195.db2.gz CFVBQBNSDHKKDL-UHFFFAOYSA-N 1 2 389.434 3.744 50 10 GHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000054225192 570676818 /nfs/dbraw/zinc/67/68/18/570676818.db2.gz OHLYNTHNRABQBV-UHFFFAOYSA-N 1 2 394.302 3.763 50 10 GHCALO COc1ccc(-c2nnc([C@H](C)[NH+]3CCN(c4ccc(OC)cc4)CC3)o2)cc1 ZINC000057845272 862260877 /nfs/dbraw/zinc/26/08/77/862260877.db2.gz OZHNBAACQBFICA-INIZCTEOSA-N 1 2 394.475 3.637 50 10 GHCALO CN1CCCc2cc([C@@H](CNC(=O)CCC3CCCC3)[NH+]3CCOCC3)ccc21 ZINC000016838256 207079173 /nfs/dbraw/zinc/07/91/73/207079173.db2.gz QLNKECWEEXVNHZ-HSZRJFAPSA-N 1 2 399.579 3.529 50 10 GHCALO COc1ccc(N2CC[NH+](Cc3coc4ccc(Cl)cc4c3=O)CC2)cc1 ZINC000055292100 570690368 /nfs/dbraw/zinc/69/03/68/570690368.db2.gz BLLGWJLFGDCKMB-UHFFFAOYSA-N 1 2 384.863 3.777 50 10 GHCALO CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCN(CC)CC1)c(O)c1ccccc21 ZINC000019863999 207169044 /nfs/dbraw/zinc/16/90/44/207169044.db2.gz QPCFEUQBFHHPKV-UHFFFAOYSA-N 1 2 396.487 3.914 50 10 GHCALO CCOC(=O)c1c(C)oc2c1c(CN1CC[NH+](CC)CC1)c(O)c1ccccc21 ZINC000019863999 207169048 /nfs/dbraw/zinc/16/90/48/207169048.db2.gz QPCFEUQBFHHPKV-UHFFFAOYSA-N 1 2 396.487 3.914 50 10 GHCALO COc1ccc(N2CC[N@H+](Cc3nc(Cc4cccc(F)c4)no3)[C@H](C)C2)cc1 ZINC000036385822 570564532 /nfs/dbraw/zinc/56/45/32/570564532.db2.gz GYEKTZVRDOGVSU-MRXNPFEDSA-N 1 2 396.466 3.519 50 10 GHCALO COc1ccc(N2CC[N@@H+](Cc3nc(Cc4cccc(F)c4)no3)[C@H](C)C2)cc1 ZINC000036385822 570564535 /nfs/dbraw/zinc/56/45/35/570564535.db2.gz GYEKTZVRDOGVSU-MRXNPFEDSA-N 1 2 396.466 3.519 50 10 GHCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1 ZINC000013549418 570757501 /nfs/dbraw/zinc/75/75/01/570757501.db2.gz CUVBLZQQQFFQDE-QGOAFFKASA-N 1 2 394.504 3.628 50 10 GHCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1 ZINC000013549418 570757502 /nfs/dbraw/zinc/75/75/02/570757502.db2.gz CUVBLZQQQFFQDE-QGOAFFKASA-N 1 2 394.504 3.628 50 10 GHCALO CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC[NH+]2CCOCC2)C1=O ZINC000027229685 570432446 /nfs/dbraw/zinc/43/24/46/570432446.db2.gz ZGJZHZGPPWESHV-FLNGBNSUSA-N 1 2 388.558 3.556 50 10 GHCALO COc1ccc(N(C)Cc2cn3cc(Br)ccc3[nH+]2)cc1OC ZINC000058296547 570724867 /nfs/dbraw/zinc/72/48/67/570724867.db2.gz WFRZRPXEUONAAW-UHFFFAOYSA-N 1 2 376.254 3.750 50 10 GHCALO O=[N+]([O-])c1ccc(O)c(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000004980560 206249669 /nfs/dbraw/zinc/24/96/69/206249669.db2.gz NZPUDXBEGUWKPV-UHFFFAOYSA-N 1 2 381.354 3.641 50 10 in-vitro GHCALO Oc1ccccc1CN1CC[N@H+](Cc2ccccc2O)C1c1ccccc1O ZINC000019320645 207114895 /nfs/dbraw/zinc/11/48/95/207114895.db2.gz ANICLVHQMDRTIC-UHFFFAOYSA-N 1 2 376.456 3.820 50 10 GHCALO Oc1ccccc1CN1CC[N@@H+](Cc2ccccc2O)C1c1ccccc1O ZINC000019320645 207114899 /nfs/dbraw/zinc/11/48/99/207114899.db2.gz ANICLVHQMDRTIC-UHFFFAOYSA-N 1 2 376.456 3.820 50 10 GHCALO Oc1cc2c(cc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1)OCO2 ZINC000019358635 207117621 /nfs/dbraw/zinc/11/76/21/207117621.db2.gz AWQPMEGCCWPTRI-SFHVURJKSA-N 1 2 381.350 3.561 50 10 GHCALO Oc1cc2c(cc1[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1)OCO2 ZINC000019358636 207118297 /nfs/dbraw/zinc/11/82/97/207118297.db2.gz AWQPMEGCCWPTRI-GOSISDBHSA-N 1 2 381.350 3.561 50 10 GHCALO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCOCC4)c32)cc1 ZINC000019793997 207162292 /nfs/dbraw/zinc/16/22/92/207162292.db2.gz DESBBNDVNHDBLM-UHFFFAOYSA-N 1 2 396.443 3.540 50 10 GHCALO CC1CCC2(CC1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653122 207279062 /nfs/dbraw/zinc/27/90/62/207279062.db2.gz CJSFGZVUVRMQDE-UHFFFAOYSA-N 1 2 398.551 3.567 50 10 GHCALO CC1CCC2(CC1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653122 207279066 /nfs/dbraw/zinc/27/90/66/207279066.db2.gz CJSFGZVUVRMQDE-UHFFFAOYSA-N 1 2 398.551 3.567 50 10 GHCALO CNC(=O)Cc1nc(C[N@H+](Cc2ccccc2O)[C@H](C)c2ccccc2)cs1 ZINC000095451559 208182898 /nfs/dbraw/zinc/18/28/98/208182898.db2.gz PWKLVEPACOWFLY-MRXNPFEDSA-N 1 2 395.528 3.901 50 10 GHCALO CNC(=O)Cc1nc(C[N@@H+](Cc2ccccc2O)[C@H](C)c2ccccc2)cs1 ZINC000095451559 208182904 /nfs/dbraw/zinc/18/29/04/208182904.db2.gz PWKLVEPACOWFLY-MRXNPFEDSA-N 1 2 395.528 3.901 50 10 GHCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000055561955 570696574 /nfs/dbraw/zinc/69/65/74/570696574.db2.gz PMZYYBSICYWFBY-UHFFFAOYSA-N 1 2 384.867 3.721 50 10 GHCALO Cc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000019842366 207167127 /nfs/dbraw/zinc/16/71/27/207167127.db2.gz HBQKYULPFINXJD-HKWRFOASSA-N 1 2 377.513 3.783 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@@H+]3CCC[C@@H]3[C@@H]2C2CCCCC2)c1O ZINC000005032747 570425192 /nfs/dbraw/zinc/42/51/92/570425192.db2.gz KXCWQDNTZPHYMT-QUCCMNQESA-N 1 2 389.496 3.538 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@H+]3CCC[C@@H]3[C@@H]2C2CCCCC2)c1O ZINC000005032747 570425193 /nfs/dbraw/zinc/42/51/93/570425193.db2.gz KXCWQDNTZPHYMT-QUCCMNQESA-N 1 2 389.496 3.538 50 10 GHCALO COc1ccc(-n2c(C)cc(C(=O)NCCc3cn4ccccc4[nH+]3)c2C)cc1 ZINC000025529557 207303814 /nfs/dbraw/zinc/30/38/14/207303814.db2.gz YIKYJHXIAOWURM-UHFFFAOYSA-N 1 2 388.471 3.723 50 10 GHCALO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC[NH+]2CCOCC2)C1=O ZINC000013787368 570683403 /nfs/dbraw/zinc/68/34/03/570683403.db2.gz ZGJZHZGPPWESHV-BEQKSFQUSA-N 1 2 388.558 3.556 50 10 GHCALO CCc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000170625298 570882149 /nfs/dbraw/zinc/88/21/49/570882149.db2.gz ZXVWPQWIBGYAGE-UHFFFAOYSA-N 1 2 395.455 3.637 50 10 biogenic GHCALO CCc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000170625298 570882152 /nfs/dbraw/zinc/88/21/52/570882152.db2.gz ZXVWPQWIBGYAGE-UHFFFAOYSA-N 1 2 395.455 3.637 50 10 biogenic GHCALO CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4ccc(Cl)cc4)c(=O)oc32)CC1 ZINC000020605107 206297398 /nfs/dbraw/zinc/29/73/98/206297398.db2.gz WPLMWXVNWMUXQH-UHFFFAOYSA-N 1 2 398.890 3.957 50 10 GHCALO Cc1ccc(Cl)cc1N1CC[NH+](Cc2c(O)ccc3ccc(=O)oc32)CC1 ZINC000015833983 207064100 /nfs/dbraw/zinc/06/41/00/207064100.db2.gz VGXORXAOJZGIFM-UHFFFAOYSA-N 1 2 384.863 3.783 50 10 GHCALO COc1ccc(N2CC[N@@H+]([C@H](C)C(=O)c3c[nH]c4ccccc43)C[C@@H]2C)cc1 ZINC000217460866 570368873 /nfs/dbraw/zinc/36/88/73/570368873.db2.gz QBWWYEMWPYCDIA-DLBZAZTESA-N 1 2 377.488 3.958 50 10 GHCALO COc1ccc(N2CC[N@H+]([C@H](C)C(=O)c3c[nH]c4ccccc43)C[C@@H]2C)cc1 ZINC000217460866 570368876 /nfs/dbraw/zinc/36/88/76/570368876.db2.gz QBWWYEMWPYCDIA-DLBZAZTESA-N 1 2 377.488 3.958 50 10 GHCALO CN1CC[NH+](Cc2c3c(ccc2O)occ3C(=O)c2ccc(Cl)cc2)CC1 ZINC000105090118 570424820 /nfs/dbraw/zinc/42/48/20/570424820.db2.gz PMSXGZGYATWSFW-UHFFFAOYSA-N 1 2 384.863 3.770 50 10 GHCALO C[NH+]1CCN(Cc2c3c(ccc2O)occ3C(=O)c2ccc(Cl)cc2)CC1 ZINC000105090118 570424821 /nfs/dbraw/zinc/42/48/21/570424821.db2.gz PMSXGZGYATWSFW-UHFFFAOYSA-N 1 2 384.863 3.770 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@@H+]3CCC[C@H]3[C@@H]2C2CCCCC2)c1O ZINC000239338660 570429356 /nfs/dbraw/zinc/42/93/56/570429356.db2.gz KXCWQDNTZPHYMT-ICSRJNTNSA-N 1 2 389.496 3.538 50 10 GHCALO COc1cc([N+](=O)[O-])cc(CN2CC[N@H+]3CCC[C@H]3[C@@H]2C2CCCCC2)c1O ZINC000239338660 570429358 /nfs/dbraw/zinc/42/93/58/570429358.db2.gz KXCWQDNTZPHYMT-ICSRJNTNSA-N 1 2 389.496 3.538 50 10 GHCALO COc1ccc(N2CCN(c3nc(N4CCCC4)c4ccccc4[nH+]3)CC2)cc1 ZINC000041148354 570615542 /nfs/dbraw/zinc/61/55/42/570615542.db2.gz YDNRBCKZEDBEKT-UHFFFAOYSA-N 1 2 389.503 3.565 50 10 GHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2O)cc1OC ZINC000023135318 209238250 /nfs/dbraw/zinc/23/82/50/209238250.db2.gz DLJDTWLGKBTGRS-HNNXBMFYSA-N 1 2 399.487 3.915 50 10 biogenic GHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2O)cc1OC ZINC000023135318 209238254 /nfs/dbraw/zinc/23/82/54/209238254.db2.gz DLJDTWLGKBTGRS-HNNXBMFYSA-N 1 2 399.487 3.915 50 10 biogenic GHCALO CN1CC[NH+](Cc2cc(CSc3ccccc3)c3cccnc3c2O)CC1 ZINC000022147598 570538358 /nfs/dbraw/zinc/53/83/58/570538358.db2.gz HCZHQNCCRKYOGR-UHFFFAOYSA-N 1 2 379.529 3.980 50 10 GHCALO C[NH+]1CCN(Cc2cc(CSc3ccccc3)c3cccnc3c2O)CC1 ZINC000022147598 570538364 /nfs/dbraw/zinc/53/83/64/570538364.db2.gz HCZHQNCCRKYOGR-UHFFFAOYSA-N 1 2 379.529 3.980 50 10 GHCALO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc(Cl)cc(Br)c2O)N1 ZINC000575442886 570313150 /nfs/dbraw/zinc/31/31/50/570313150.db2.gz DEECMNORASODAB-ZDUSSCGKSA-N 1 2 392.644 3.655 50 10 GHCALO CC[NH+]1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000022860765 570331864 /nfs/dbraw/zinc/33/18/64/570331864.db2.gz VVUDRIJJENVYNV-FQEVSTJZSA-N 1 2 382.895 3.716 50 10 GHCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1 ZINC000101434637 570823054 /nfs/dbraw/zinc/82/30/54/570823054.db2.gz CUVBLZQQQFFQDE-AQTBWJFISA-N 1 2 394.504 3.628 50 10 GHCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1 ZINC000101434637 570823055 /nfs/dbraw/zinc/82/30/55/570823055.db2.gz CUVBLZQQQFFQDE-AQTBWJFISA-N 1 2 394.504 3.628 50 10 GHCALO O=C1/C(=C/c2ccc3ccccc3c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014197677 210108854 /nfs/dbraw/zinc/10/88/54/210108854.db2.gz HNSYUEQDXWPHBL-CYVLTUHYSA-N 1 2 398.553 3.763 50 10 GHCALO CCc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2oc1=O ZINC000058104625 136154313 /nfs/dbraw/zinc/15/43/13/136154313.db2.gz LFEDNUZCZMMIRE-UHFFFAOYSA-N 1 2 396.462 3.831 50 10 GHCALO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc(Br)cc(Cl)c2O)N1 ZINC000575442910 570313170 /nfs/dbraw/zinc/31/31/70/570313170.db2.gz XTSYOQCKHCUKRI-CYBMUJFWSA-N 1 2 392.644 3.655 50 10 GHCALO COc1ccc(N2CC[NH+](Cc3cc(Br)ccc3OC)CC2)cc1 ZINC000055543003 570351219 /nfs/dbraw/zinc/35/12/19/570351219.db2.gz WXTXCVLRUDHJCM-UHFFFAOYSA-N 1 2 391.309 3.789 50 10 GHCALO O=C1C[C@H]([NH+]2CCSCC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712927 211389818 /nfs/dbraw/zinc/38/98/18/211389818.db2.gz NZXMZSQASAWFTA-ZREAOVPFSA-N 1 2 380.473 3.783 50 10 GHCALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C/c4ccco4)SC3=S)CC2)c1 ZINC000019795211 210297465 /nfs/dbraw/zinc/29/74/65/210297465.db2.gz OYSFKYLDMGCQMO-AQTBWJFISA-N 1 2 399.541 3.569 50 10 GHCALO COc1ccc(N2CC[NH+](CC(=O)n3c(C)c(C)c4ccccc43)CC2)cc1 ZINC000035851992 570558438 /nfs/dbraw/zinc/55/84/38/570558438.db2.gz KBVKBNZINZORBV-UHFFFAOYSA-N 1 2 377.488 3.729 50 10 GHCALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCCCC3)c2O)cc1OC ZINC000023135303 209238624 /nfs/dbraw/zinc/23/86/24/209238624.db2.gz PAYSATHYCYWPRN-UHFFFAOYSA-N 1 2 385.460 3.526 50 10 biogenic GHCALO CN(C)c1ccc(/C=C/C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)cc1 ZINC000065475895 570823426 /nfs/dbraw/zinc/82/34/26/570823426.db2.gz WPBWJDKQRMYLOO-GXDHUFHOSA-N 1 2 378.520 3.858 50 10 GHCALO COc1cc2c(cc1OC)C[N@H+](Cc1c(O)ccc3c(C)c(C)c(=O)oc31)CC2 ZINC000085876796 211178099 /nfs/dbraw/zinc/17/80/99/211178099.db2.gz HWIRARWBCYMOHO-UHFFFAOYSA-N 1 2 395.455 3.691 50 10 biogenic GHCALO COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)ccc3c(C)c(C)c(=O)oc31)CC2 ZINC000085876796 211178104 /nfs/dbraw/zinc/17/81/04/211178104.db2.gz HWIRARWBCYMOHO-UHFFFAOYSA-N 1 2 395.455 3.691 50 10 biogenic GHCALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C\c4ccco4)SC3=S)CC2)c1 ZINC000020080777 210314849 /nfs/dbraw/zinc/31/48/49/210314849.db2.gz OYSFKYLDMGCQMO-QGOAFFKASA-N 1 2 399.541 3.569 50 10 GHCALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1ccccc1C ZINC000019794017 210297979 /nfs/dbraw/zinc/29/79/79/210297979.db2.gz AHMQDXJZWIDGGL-UHFFFAOYSA-N 1 2 393.487 3.755 50 10 GHCALO O=C1N=C(N2CC[NH+](Cc3ccc(F)cc3)CC2)S/C1=C\c1ccccc1 ZINC000020607129 210352339 /nfs/dbraw/zinc/35/23/39/210352339.db2.gz BACVKJAHFUEWRO-RGEXLXHISA-N 1 2 381.476 3.614 50 10 GHCALO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000024928449 570398836 /nfs/dbraw/zinc/39/88/36/570398836.db2.gz SWRVERIUTQOUJE-UHFFFAOYSA-N 1 2 389.927 3.588 50 10 GHCALO COc1ccc(-c2nnc([C@@H](C)[NH+]3CCN(c4ccc(OC)cc4)CC3)o2)cc1 ZINC000057845275 862261081 /nfs/dbraw/zinc/26/10/81/862261081.db2.gz OZHNBAACQBFICA-MRXNPFEDSA-N 1 2 394.475 3.637 50 10 GHCALO O=C(/C=C\c1ccc(N2CCCCCC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000097997357 1021160393 /nfs/dbraw/zinc/16/03/93/1021160393.db2.gz PCNWNVXGGMCZBW-RAXLEYEMSA-N 1 2 390.531 3.824 50 10 GHCALO CCCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCOCC2)c1O ZINC000019926590 210307510 /nfs/dbraw/zinc/30/75/10/210307510.db2.gz DUOPNEJBYYEMBO-UHFFFAOYSA-N 1 2 379.456 3.950 50 10 GHCALO COc1ccc(N2CC[NH+](Cc3ccc(OC)c(Br)c3)CC2)cc1 ZINC000000755549 524430486 /nfs/dbraw/zinc/43/04/86/524430486.db2.gz MSFKZSBQEGCURU-UHFFFAOYSA-N 1 2 391.309 3.789 50 10 GHCALO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc(Br)cc(Cl)c2O)N1 ZINC000575442911 570313188 /nfs/dbraw/zinc/31/31/88/570313188.db2.gz XTSYOQCKHCUKRI-ZDUSSCGKSA-N 1 2 392.644 3.655 50 10 GHCALO Cc1cc(O)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c2oc(=O)cc(C)c12 ZINC000008587314 856275422 /nfs/dbraw/zinc/27/54/22/856275422.db2.gz BMDBQRSHFAJNSU-UHFFFAOYSA-N 1 2 382.435 3.577 50 10 GHCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1ccccc1C ZINC000019794002 860369886 /nfs/dbraw/zinc/36/98/86/860369886.db2.gz AWGUHFTVPZLZPB-UHFFFAOYSA-N 1 2 380.444 3.840 50 10 GHCALO COc1ccc(N2CC[N@@H+]([C@H](C)C(=O)c3c[nH]c4ccccc43)C[C@H]2C)cc1 ZINC000245311679 570435406 /nfs/dbraw/zinc/43/54/06/570435406.db2.gz QBWWYEMWPYCDIA-IAGOWNOFSA-N 1 2 377.488 3.958 50 10 GHCALO COc1ccc(N2CC[N@H+]([C@H](C)C(=O)c3c[nH]c4ccccc43)C[C@H]2C)cc1 ZINC000245311679 570435410 /nfs/dbraw/zinc/43/54/10/570435410.db2.gz QBWWYEMWPYCDIA-IAGOWNOFSA-N 1 2 377.488 3.958 50 10 GHCALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000019361423 210243011 /nfs/dbraw/zinc/24/30/11/210243011.db2.gz VYLKGWBVAXYTBV-UHFFFAOYSA-N 1 2 379.273 3.612 50 10 GHCALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccccc2F)CC1 ZINC000019361423 210243014 /nfs/dbraw/zinc/24/30/14/210243014.db2.gz VYLKGWBVAXYTBV-UHFFFAOYSA-N 1 2 379.273 3.612 50 10 GHCALO CCCc1ccc([C@@H](C)NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013323187 210057854 /nfs/dbraw/zinc/05/78/54/210057854.db2.gz XDLBMVCWIOHUTF-LJQANCHMSA-N 1 2 395.547 3.647 50 10 GHCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]Cc2ccccn2)cc1 ZINC000005427108 523088923 /nfs/dbraw/zinc/08/89/23/523088923.db2.gz ZXZAHVWVYNTDAX-UHFFFAOYSA-N 1 2 388.423 3.859 50 10 GHCALO C[N@H+](Cc1nccs1)Cc1ccc(Cl)c(I)c1O ZINC000170609064 570866789 /nfs/dbraw/zinc/86/67/89/570866789.db2.gz KVGHLMPNCZAZAV-UHFFFAOYSA-N 1 2 394.665 3.739 50 10 GHCALO C[N@@H+](Cc1nccs1)Cc1ccc(Cl)c(I)c1O ZINC000170609064 570866791 /nfs/dbraw/zinc/86/67/91/570866791.db2.gz KVGHLMPNCZAZAV-UHFFFAOYSA-N 1 2 394.665 3.739 50 10 GHCALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2ccc(F)cc2)CC1 ZINC000019364177 570979762 /nfs/dbraw/zinc/97/97/62/570979762.db2.gz JRARTRMJEQCXOK-UHFFFAOYSA-N 1 2 379.273 3.612 50 10 GHCALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000019364177 570979763 /nfs/dbraw/zinc/97/97/63/570979763.db2.gz JRARTRMJEQCXOK-UHFFFAOYSA-N 1 2 379.273 3.612 50 10 GHCALO Cc1cc(C)c(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1C ZINC000028964517 852363355 /nfs/dbraw/zinc/36/33/55/852363355.db2.gz HLVPDIXHJNCVGR-AQTBWJFISA-N 1 2 390.574 3.535 50 10 GHCALO COc1ccc(N2CC[NH+](CC(=O)NC3CCC(C(C)(C)C)CC3)CC2)cc1 ZINC000013323406 221264796 /nfs/dbraw/zinc/26/47/96/221264796.db2.gz KDPAVGUKLLZHDO-UHFFFAOYSA-N 1 2 387.568 3.538 50 10 GHCALO COc1ccc(-n2c(C)c(C(C)=O)c3c2ccc(O)c3C[NH+]2CCOCC2)cc1 ZINC000038558501 570580941 /nfs/dbraw/zinc/58/09/41/570580941.db2.gz CGQKOJRCNHSFRY-UHFFFAOYSA-N 1 2 394.471 3.688 50 10 GHCALO COCCCn1c(N=[NH2+])c(C(=O)NC2CCCC2)c2nc3ccccc3nc21 ZINC000027646605 221656538 /nfs/dbraw/zinc/65/65/38/221656538.db2.gz FCSPEKABVJVYEG-UHFFFAOYSA-N 1 2 380.452 3.956 50 10 in-vitro GHCALO Cc1cc(C(=O)NCCc2cn3ccccc3[nH+]2)c(C)n1-c1ccccc1F ZINC000029981831 570483897 /nfs/dbraw/zinc/48/38/97/570483897.db2.gz MJPQRADLEPASKS-UHFFFAOYSA-N 1 2 376.435 3.853 50 10 GHCALO CCCOc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)CC2)c(O)c1 ZINC000095453786 860588444 /nfs/dbraw/zinc/58/84/44/860588444.db2.gz PAQBVPVMMOVXCC-UHFFFAOYSA-N 1 2 384.520 3.898 50 10 GHCALO CCCOc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)CC2)c(O)c1 ZINC000095453786 860588456 /nfs/dbraw/zinc/58/84/56/860588456.db2.gz PAQBVPVMMOVXCC-UHFFFAOYSA-N 1 2 384.520 3.898 50 10 GHCALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCC(C)CC3)c2O)cc1OC ZINC000023135346 212154388 /nfs/dbraw/zinc/15/43/88/212154388.db2.gz KLQYUQMDIHPNTI-UHFFFAOYSA-N 1 2 399.487 3.772 50 10 biogenic GHCALO CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000095458613 136179234 /nfs/dbraw/zinc/17/92/34/136179234.db2.gz RLJLIMXPBLYMDJ-UHFFFAOYSA-N 1 2 375.476 3.530 50 10 GHCALO COc1ccc(-c2nn(C[N@H+](C)Cc3ccc(N(C)C)cc3)c(=S)[nH]2)cc1 ZINC000024980451 570400923 /nfs/dbraw/zinc/40/09/23/570400923.db2.gz OADLYWZWPHYGQR-UHFFFAOYSA-N 1 2 383.521 3.772 50 10 GHCALO COc1ccc(-c2nn(C[N@@H+](C)Cc3ccc(N(C)C)cc3)c(=S)[nH]2)cc1 ZINC000024980451 570400925 /nfs/dbraw/zinc/40/09/25/570400925.db2.gz OADLYWZWPHYGQR-UHFFFAOYSA-N 1 2 383.521 3.772 50 10 GHCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]Cc2ccncc2)cc1 ZINC000005427331 570590183 /nfs/dbraw/zinc/59/01/83/570590183.db2.gz RFKAAMFTDKQZOS-UHFFFAOYSA-N 1 2 388.423 3.859 50 10 GHCALO CC[NH+]1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000022860761 570332176 /nfs/dbraw/zinc/33/21/76/570332176.db2.gz VVUDRIJJENVYNV-HXUWFJFHSA-N 1 2 382.895 3.716 50 10 GHCALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000019794021 860370391 /nfs/dbraw/zinc/37/03/91/860370391.db2.gz SKTIDQPWKYMUOJ-UHFFFAOYSA-N 1 2 393.487 3.755 50 10 GHCALO CC(C)(C)c1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000012757645 221227395 /nfs/dbraw/zinc/22/73/95/221227395.db2.gz ZHSBRVKFPTUJLO-VKAVYKQESA-N 1 2 390.574 3.518 50 10 GHCALO COc1ccc(N2CC[NH+](Cc3cc(C(=O)c4ccccc4)cn3C)CC2)cc1 ZINC000052534288 570672029 /nfs/dbraw/zinc/67/20/29/570672029.db2.gz ASCBYKLDPOIMNK-UHFFFAOYSA-N 1 2 389.499 3.587 50 10 GHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@@H]2C)cc1 ZINC000035369238 570344336 /nfs/dbraw/zinc/34/43/36/570344336.db2.gz YCSNFBNKAMBTGJ-INIZCTEOSA-N 1 2 393.487 3.579 50 10 GHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@@H]2C)cc1 ZINC000035369238 570344340 /nfs/dbraw/zinc/34/43/40/570344340.db2.gz YCSNFBNKAMBTGJ-INIZCTEOSA-N 1 2 393.487 3.579 50 10 GHCALO CNC(=O)Cc1nc(C[N@H+](Cc2ccccc2O)[C@@H](C)c2ccccc2)cs1 ZINC000095451558 860587406 /nfs/dbraw/zinc/58/74/06/860587406.db2.gz PWKLVEPACOWFLY-INIZCTEOSA-N 1 2 395.528 3.901 50 10 GHCALO CNC(=O)Cc1nc(C[N@@H+](Cc2ccccc2O)[C@@H](C)c2ccccc2)cs1 ZINC000095451558 860587412 /nfs/dbraw/zinc/58/74/12/860587412.db2.gz PWKLVEPACOWFLY-INIZCTEOSA-N 1 2 395.528 3.901 50 10 GHCALO CC[NH+]1CCN(Cc2c(O)ccc3c(C)c(-c4ccccc4)c(=O)oc32)CC1 ZINC000020605104 212150885 /nfs/dbraw/zinc/15/08/85/212150885.db2.gz AFVLEMHAUDMXRL-UHFFFAOYSA-N 1 2 378.472 3.612 50 10 GHCALO CC[NH+]1CCN([C@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021486915 221532284 /nfs/dbraw/zinc/53/22/84/221532284.db2.gz XAFSFXYJOJWLJD-HXUWFJFHSA-N 1 2 382.895 3.716 50 10 GHCALO CSc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C)CC4)c23)cc1 ZINC000218505679 570335934 /nfs/dbraw/zinc/33/59/34/570335934.db2.gz KRYSOOHNAWQKDV-UHFFFAOYSA-N 1 2 396.512 3.839 50 10 GHCALO CSc1ccc(C(=O)c2coc3ccc(O)c(CN4CC[NH+](C)CC4)c23)cc1 ZINC000218505679 570335936 /nfs/dbraw/zinc/33/59/36/570335936.db2.gz KRYSOOHNAWQKDV-UHFFFAOYSA-N 1 2 396.512 3.839 50 10 GHCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000023653159 570368368 /nfs/dbraw/zinc/36/83/68/570368368.db2.gz FTDACEIQEWMEHS-UHFFFAOYSA-N 1 2 398.551 3.711 50 10 GHCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000023653159 570368371 /nfs/dbraw/zinc/36/83/71/570368371.db2.gz FTDACEIQEWMEHS-UHFFFAOYSA-N 1 2 398.551 3.711 50 10 GHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c[nH]c4ccc(C)cc34)C[C@H]2C)cc1 ZINC000035844235 570464505 /nfs/dbraw/zinc/46/45/05/570464505.db2.gz ZEIMRPMNCPVADE-QGZVFWFLSA-N 1 2 377.488 3.878 50 10 GHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c[nH]c4ccc(C)cc34)C[C@H]2C)cc1 ZINC000035844235 570464509 /nfs/dbraw/zinc/46/45/09/570464509.db2.gz ZEIMRPMNCPVADE-QGZVFWFLSA-N 1 2 377.488 3.878 50 10 GHCALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3C)c(C)n1-c1ccccc1 ZINC000011495011 571049095 /nfs/dbraw/zinc/04/90/95/571049095.db2.gz PJIGNXHZHOXINB-UHFFFAOYSA-N 1 2 377.473 3.746 50 10 GHCALO CCc1ccc(-c2noc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000057798729 536160199 /nfs/dbraw/zinc/16/01/99/536160199.db2.gz YBTBEPVAFMZGED-UHFFFAOYSA-N 1 2 378.476 3.630 50 10 GHCALO Cc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000032939997 570229594 /nfs/dbraw/zinc/22/95/94/570229594.db2.gz HBQKYULPFINXJD-HMMYKYKNSA-N 1 2 377.513 3.783 50 10 GHCALO COc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCOCC2)c1O ZINC000095350617 860555067 /nfs/dbraw/zinc/55/50/67/860555067.db2.gz YEPHHZCHPOZIGW-UHFFFAOYSA-N 1 2 392.455 3.639 50 10 GHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2O)cc1OC ZINC000023135321 212154403 /nfs/dbraw/zinc/15/44/03/212154403.db2.gz DLJDTWLGKBTGRS-OAHLLOKOSA-N 1 2 399.487 3.915 50 10 biogenic GHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2O)cc1OC ZINC000023135321 212154399 /nfs/dbraw/zinc/15/43/99/212154399.db2.gz DLJDTWLGKBTGRS-OAHLLOKOSA-N 1 2 399.487 3.915 50 10 biogenic GHCALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653291 570368489 /nfs/dbraw/zinc/36/84/89/570368489.db2.gz UQEQEIIUUFHENS-WZONZLPQSA-N 1 2 398.551 3.567 50 10 GHCALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCCCC3)cc1)C2=O ZINC000023653291 570368491 /nfs/dbraw/zinc/36/84/91/570368491.db2.gz UQEQEIIUUFHENS-WZONZLPQSA-N 1 2 398.551 3.567 50 10 GHCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)NC2CCCCC2)CC1 ZINC000019794030 860369848 /nfs/dbraw/zinc/36/98/48/860369848.db2.gz VUSFJJKUHZXXCX-UHFFFAOYSA-N 1 2 399.535 3.647 50 10 GHCALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000020101332 570239169 /nfs/dbraw/zinc/23/91/69/570239169.db2.gz GMPHDVGWIINCED-AWEZNQCLSA-N 1 2 384.288 3.603 50 10 GHCALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000020101332 570239171 /nfs/dbraw/zinc/23/91/71/570239171.db2.gz GMPHDVGWIINCED-AWEZNQCLSA-N 1 2 384.288 3.603 50 10 GHCALO O=C1C[C@@H]([NH+]2CCSCC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712930 570435165 /nfs/dbraw/zinc/43/51/65/570435165.db2.gz NZXMZSQASAWFTA-UGNPLGLKSA-N 1 2 380.473 3.783 50 10 GHCALO