smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc2ccccc2c(C[N@@H+](C)Cc2nc3ccccc3s2)c1O ZINC000012787594 570712876 /nfs/dbraw/zinc/71/28/76/570712876.db2.gz DYGOPIKAIYESMM-UHFFFAOYSA-N 1 1 392.480 4.574 50 10 GJCAMO Oc1ccc2cc(Br)ccc2c1C[N@@H+](Cc1ccncc1)C1CC1 ZINC000007317793 204238768 /nfs/dbraw/zinc/23/87/68/204238768.db2.gz PXLBUHQIVNYFCQ-UHFFFAOYSA-N 1 1 383.289 4.868 50 10 GJCAMO Oc1ccccc1CN(Cc1cccnc1)C[C@@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000012308900 204396213 /nfs/dbraw/zinc/39/62/13/204396213.db2.gz QGKBCLGNKHSZCD-QFIPXVFZSA-N 1 1 393.575 4.834 50 10 GJCAMO CC[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCC1 ZINC000005182642 570496357 /nfs/dbraw/zinc/49/63/57/570496357.db2.gz LUOAUFONAUWTNQ-KRWDZBQOSA-N 1 1 384.520 4.884 50 10 GJCAMO Cc1cc(C(=O)C[NH+]2CCC(C)CC2)c(C)n1-c1ccc(Br)cc1 ZINC000003243748 570840858 /nfs/dbraw/zinc/84/08/58/570840858.db2.gz KVRWGKQFGKYTCR-UHFFFAOYSA-N 1 1 389.337 4.771 50 10 GJCAMO COc1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(Cl)cc2)c1O ZINC000036347462 205013362 /nfs/dbraw/zinc/01/33/62/205013362.db2.gz ILOPGUHHROFSNW-NRFANRHFSA-N 1 1 382.891 4.851 50 10 GJCAMO CCSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccc(F)cc1S2 ZINC000019802286 210298819 /nfs/dbraw/zinc/29/88/19/210298819.db2.gz SPTSTXDKTQWLNQ-IBGZPJMESA-N 1 1 388.577 4.934 50 10 GJCAMO COc1ccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c(O)c1 ZINC000014990564 570870258 /nfs/dbraw/zinc/87/02/58/570870258.db2.gz XIKTXPCDWBVERL-QGZVFWFLSA-N 1 1 397.906 4.824 50 10 GJCAMO CCSc1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1ccc(F)cc1S2 ZINC000019802284 210297135 /nfs/dbraw/zinc/29/71/35/210297135.db2.gz SPTSTXDKTQWLNQ-LJQANCHMSA-N 1 1 388.577 4.934 50 10 GJCAMO Oc1ccccc1CN(Cc1cccnc1)C[C@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000012308901 570640180 /nfs/dbraw/zinc/64/01/80/570640180.db2.gz QGKBCLGNKHSZCD-JOCHJYFZSA-N 1 1 393.575 4.834 50 10 GJCAMO Cc1cc[nH+]c(N[C@H](c2ccc3c(c2)OCO3)c2ccc3cccnc3c2O)c1 ZINC000015015680 210143181 /nfs/dbraw/zinc/14/31/81/210143181.db2.gz QDORQCOMNULDDO-OAQYLSRUSA-N 1 1 385.423 4.574 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+](C)Cc3ccccc3)c2c1C(=O)NC1CCCC1 ZINC000005182740 204117819 /nfs/dbraw/zinc/11/78/19/204117819.db2.gz QYVZXFXMWPKDRB-UHFFFAOYSA-N 1 1 392.499 4.751 50 10 GJCAMO COc1ccc2cc(C(=O)[C@@H]3CCC[N@@H+](Cc4ccccc4O)C3)ccc2c1 ZINC000011934256 204362368 /nfs/dbraw/zinc/36/23/68/204362368.db2.gz XYFUMCMZKMWQMK-OAQYLSRUSA-N 1 1 375.468 4.649 50 10 GJCAMO Oc1ccc(Cl)cc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000020781399 210360766 /nfs/dbraw/zinc/36/07/66/210360766.db2.gz IOHOEJRYVDNTPY-OAHLLOKOSA-N 1 1 385.870 4.954 50 10 GJCAMO CC1CC[NH+](CN2C(=O)/C(=C\c3ccc(C(C)(C)C)cc3)SC2=S)CC1 ZINC000019830670 210299802 /nfs/dbraw/zinc/29/98/02/210299802.db2.gz UKVHWRWCXUNIMN-QGOAFFKASA-N 1 1 388.602 4.875 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)NCc1ccccc1 ZINC000005182551 570495809 /nfs/dbraw/zinc/49/58/09/570495809.db2.gz RCFXSVNPVUOLKO-MRXNPFEDSA-N 1 1 392.499 4.751 50 10 GJCAMO COc1cc(C[NH2+][C@H](C)c2cccc(C(F)(F)F)c2O)c2ccccc2n1 ZINC000225408849 206045943 /nfs/dbraw/zinc/04/59/43/206045943.db2.gz ADSJOGRCZCGJET-GFCCVEGCSA-N 1 1 376.378 4.819 50 10 GJCAMO COc1cc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)ccc1O ZINC000019843023 210302323 /nfs/dbraw/zinc/30/23/23/210302323.db2.gz HKVBLSRMZHSZFQ-NRFANRHFSA-N 1 1 387.439 4.560 50 10 GJCAMO COc1ccc(C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)c(O)c1 ZINC000020821499 570281897 /nfs/dbraw/zinc/28/18/97/570281897.db2.gz SXJNBAVEEVXBAM-XMMPIXPASA-N 1 1 391.467 4.545 50 10 GJCAMO COc1ccccc1[C@H]1C[N@H+](Cc2c(O)cccc2OC)Cc2ccccc2O1 ZINC000020910735 570283991 /nfs/dbraw/zinc/28/39/91/570283991.db2.gz DLAVEMMBYVWVFT-XMMPIXPASA-N 1 1 391.467 4.545 50 10 GJCAMO Oc1cc2c(cc1CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CCC2 ZINC000022029517 570302540 /nfs/dbraw/zinc/30/25/40/570302540.db2.gz UFBRPUJORIQCMY-UHFFFAOYSA-N 1 1 398.550 4.788 50 10 GJCAMO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036347326 570628750 /nfs/dbraw/zinc/62/87/50/570628750.db2.gz NQSJOIHMGZSYPS-OAQYLSRUSA-N 1 1 397.862 4.751 50 10 GJCAMO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036347326 570628751 /nfs/dbraw/zinc/62/87/51/570628751.db2.gz NQSJOIHMGZSYPS-OAQYLSRUSA-N 1 1 397.862 4.751 50 10 GJCAMO Cc1ccc[nH+]c1N[C@H](c1ccc([N+](=O)[O-])cc1)c1ccc2cccnc2c1O ZINC000000947297 570734643 /nfs/dbraw/zinc/73/46/43/570734643.db2.gz WELXVIRRZWBNAN-LJQANCHMSA-N 1 1 386.411 4.754 50 10 GJCAMO COc1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(C)c(C)c2)c1O ZINC000037522490 571024059 /nfs/dbraw/zinc/02/40/59/571024059.db2.gz VUFRSDIHVOLQRL-QHCPKHFHSA-N 1 1 376.500 4.814 50 10 GJCAMO COc1cccc(-c2ccc(O)c(C[N@@H+]3CCc4c5ccccc5[nH]c4C3)c2)n1 ZINC000014886642 210129411 /nfs/dbraw/zinc/12/94/11/210129411.db2.gz MVIOIZMUOYOCEM-UHFFFAOYSA-N 1 1 385.467 4.502 50 10 GJCAMO COc1cccc(-c2ccc(O)c(C[N@H+]3CCc4c5ccccc5[nH]c4C3)c2)n1 ZINC000014886642 210129416 /nfs/dbraw/zinc/12/94/16/210129416.db2.gz MVIOIZMUOYOCEM-UHFFFAOYSA-N 1 1 385.467 4.502 50 10 GJCAMO Oc1ccc(-c2ccc3c(c2)OCO3)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000023580634 570366079 /nfs/dbraw/zinc/36/60/79/570366079.db2.gz FPDVLECASGUFRB-OAQYLSRUSA-N 1 1 388.467 4.910 50 10 GJCAMO COc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1O ZINC000015016434 570871728 /nfs/dbraw/zinc/87/17/28/570871728.db2.gz FCTHDIWMHUZDNV-NRFANRHFSA-N 1 1 387.439 4.560 50 10 GJCAMO Cc1cc[nH+]c(N[C@H](c2ccc3cccnc3c2O)c2ccccc2[N+](=O)[O-])c1 ZINC000001171698 209309967 /nfs/dbraw/zinc/30/99/67/209309967.db2.gz LQKHZFASLJFUJQ-NRFANRHFSA-N 1 1 386.411 4.754 50 10 GJCAMO CCC[NH+](CCC)CN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O ZINC000019287153 210237827 /nfs/dbraw/zinc/23/78/27/210237827.db2.gz VRHRFXALEYSARP-XDJHFCHBSA-N 1 1 389.565 4.649 50 10 GJCAMO COc1ccc(-c2cc(=O)oc3c(C)c(O)c(C[N@@H+]4CCC[C@H](C)C4)cc23)cc1 ZINC000002150002 209229187 /nfs/dbraw/zinc/22/91/87/209229187.db2.gz CVHTWKYCYKUURC-HNNXBMFYSA-N 1 1 393.483 4.715 50 10 biogenic GJCAMO COc1ccc(-c2cc(=O)oc3c(C)c(O)c(C[N@H+]4CCC[C@H](C)C4)cc23)cc1 ZINC000002150002 209229191 /nfs/dbraw/zinc/22/91/91/209229191.db2.gz CVHTWKYCYKUURC-HNNXBMFYSA-N 1 1 393.483 4.715 50 10 biogenic GJCAMO COc1ccc(-c2cc(=O)oc3c(C)c(O)c(C[N@@H+]4CCC[C@@H](C)C4)cc23)cc1 ZINC000002149997 209228428 /nfs/dbraw/zinc/22/84/28/209228428.db2.gz CVHTWKYCYKUURC-OAHLLOKOSA-N 1 1 393.483 4.715 50 10 biogenic GJCAMO COc1ccc(-c2cc(=O)oc3c(C)c(O)c(C[N@H+]4CCC[C@@H](C)C4)cc23)cc1 ZINC000002149997 209228430 /nfs/dbraw/zinc/22/84/30/209228430.db2.gz CVHTWKYCYKUURC-OAHLLOKOSA-N 1 1 393.483 4.715 50 10 biogenic GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)NCc1ccccc1 ZINC000005182550 570496000 /nfs/dbraw/zinc/49/60/00/570496000.db2.gz RCFXSVNPVUOLKO-INIZCTEOSA-N 1 1 392.499 4.751 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)NCc1ccccc1 ZINC000005182608 570496314 /nfs/dbraw/zinc/49/63/14/570496314.db2.gz ZCZRACPSXMOSGE-MRXNPFEDSA-N 1 1 392.499 4.609 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)NC1CCCCC1 ZINC000006811153 570616120 /nfs/dbraw/zinc/61/61/20/570616120.db2.gz HEGOQCHHMDGGSG-HNNXBMFYSA-N 1 1 384.520 4.884 50 10 GJCAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](C(=O)c3cccc4ccccc43)C2)c1 ZINC000014960965 570866689 /nfs/dbraw/zinc/86/66/89/570866689.db2.gz AQHODXBYWAIHNS-GOSISDBHSA-N 1 1 375.468 4.649 50 10 GJCAMO CC[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCC1 ZINC000005182639 570496519 /nfs/dbraw/zinc/49/65/19/570496519.db2.gz LUOAUFONAUWTNQ-QGZVFWFLSA-N 1 1 384.520 4.884 50 10 GJCAMO C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[N@@H+](C)Cc1ccc(N(C)C)cc1 ZINC000007361355 570833919 /nfs/dbraw/zinc/83/39/19/570833919.db2.gz LNKBMPPUQPTNDX-LJQANCHMSA-N 1 1 387.527 4.879 50 10 GJCAMO Cc1cc[nH+]c(N[C@@H](c2ccc3c(c2)OCO3)c2ccc3cccnc3c2O)c1 ZINC000015015679 210143619 /nfs/dbraw/zinc/14/36/19/210143619.db2.gz QDORQCOMNULDDO-NRFANRHFSA-N 1 1 385.423 4.574 50 10 GJCAMO Cc1cc[nH+]c(N[C@@H](c2cccc([N+](=O)[O-])c2)c2ccc3cccnc3c2O)c1 ZINC000002978255 570321632 /nfs/dbraw/zinc/32/16/32/570321632.db2.gz CKWCYYXSFATAIE-FQEVSTJZSA-N 1 1 386.411 4.754 50 10 GJCAMO Cc1ccc[nH+]c1N[C@@H](c1ccc([N+](=O)[O-])cc1)c1ccc2cccnc2c1O ZINC000000947296 570734704 /nfs/dbraw/zinc/73/47/04/570734704.db2.gz WELXVIRRZWBNAN-IBGZPJMESA-N 1 1 386.411 4.754 50 10 GJCAMO Cc1cc[nH+]c(N[C@@H](c2ccc(N(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000002470366 209366467 /nfs/dbraw/zinc/36/64/67/209366467.db2.gz XFTMHNBUYOONGV-QFIPXVFZSA-N 1 1 384.483 4.911 50 10 GJCAMO CCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCC(C)CC2)c1O ZINC000005068601 570410227 /nfs/dbraw/zinc/41/02/27/570410227.db2.gz YPOHTWYKEGDXIF-UHFFFAOYSA-N 1 1 377.484 4.960 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1ccccc1 ZINC000005182582 570495867 /nfs/dbraw/zinc/49/58/67/570495867.db2.gz MBMRXFVFSYRHJW-OAHLLOKOSA-N 1 1 378.472 4.931 50 10 GJCAMO Cc1cccc(N[C@@H](c2ccc3c(c2)OCO3)c2ccc3cccnc3c2O)[nH+]1 ZINC000005740603 204150517 /nfs/dbraw/zinc/15/05/17/204150517.db2.gz NGWUXABAUGUHJZ-NRFANRHFSA-N 1 1 385.423 4.574 50 10 GJCAMO CCCc1cc(=O)oc2c(C)c(O)c(C[NH2+]Cc3c(F)cccc3Cl)cc12 ZINC000006661458 204190631 /nfs/dbraw/zinc/19/06/31/204190631.db2.gz GFWKHUDGMDFUMK-UHFFFAOYSA-N 1 1 389.854 4.842 50 10 GJCAMO COc1ccc2cc(C(=O)[C@H]3CCC[N@@H+](Cc4ccccc4O)C3)ccc2c1 ZINC000011934257 221137447 /nfs/dbraw/zinc/13/74/47/221137447.db2.gz XYFUMCMZKMWQMK-NRFANRHFSA-N 1 1 375.468 4.649 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)NCc1ccccc1 ZINC000005182605 570496447 /nfs/dbraw/zinc/49/64/47/570496447.db2.gz ZCZRACPSXMOSGE-INIZCTEOSA-N 1 1 392.499 4.609 50 10 GJCAMO COc1ccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c(O)c1 ZINC000014990566 570870166 /nfs/dbraw/zinc/87/01/66/570870166.db2.gz XIKTXPCDWBVERL-KRWDZBQOSA-N 1 1 397.906 4.824 50 10 GJCAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](C(=O)c3cccc4ccccc43)C2)c1 ZINC000014960970 210133093 /nfs/dbraw/zinc/13/30/93/210133093.db2.gz AQHODXBYWAIHNS-SFHVURJKSA-N 1 1 375.468 4.649 50 10 GJCAMO COc1cc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)ccc1O ZINC000019843022 522913643 /nfs/dbraw/zinc/91/36/43/522913643.db2.gz HKVBLSRMZHSZFQ-OAQYLSRUSA-N 1 1 387.439 4.560 50 10 GJCAMO Cc1cccc(N[C@H](c2ccc3c(c2)OCO3)c2ccc3cccnc3c2O)[nH+]1 ZINC000005740606 570454673 /nfs/dbraw/zinc/45/46/73/570454673.db2.gz NGWUXABAUGUHJZ-OAQYLSRUSA-N 1 1 385.423 4.574 50 10 GJCAMO COc1ccc2ccc(O)c(C[N@@H+](C)Cc3ccccc3N3CCCC3)c2c1 ZINC000008193921 221030372 /nfs/dbraw/zinc/03/03/72/221030372.db2.gz RPDOUJQOEAISPE-UHFFFAOYSA-N 1 1 376.500 4.786 50 10 GJCAMO Cc1cccc(C)c1OC[C@@H](O)C[N@@H+](Cc1ccccc1O)C1CCCCC1 ZINC000006082962 570238899 /nfs/dbraw/zinc/23/88/99/570238899.db2.gz OEVWPQYNFDZFOL-QFIPXVFZSA-N 1 1 383.532 4.584 50 10 GJCAMO Oc1ccc(-c2ccc3c(c2)OCO3)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000023580636 570365957 /nfs/dbraw/zinc/36/59/57/570365957.db2.gz FPDVLECASGUFRB-NRFANRHFSA-N 1 1 388.467 4.910 50 10 GJCAMO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[N@@H+](C)Cc1ccc(N(C)C)cc1 ZINC000007361352 570833978 /nfs/dbraw/zinc/83/39/78/570833978.db2.gz LNKBMPPUQPTNDX-IBGZPJMESA-N 1 1 387.527 4.879 50 10 GJCAMO CN(C)c1ccc(C[NH2+][C@@H](C(=O)c2c[nH]c3ccccc32)c2ccccc2)cc1 ZINC000012554236 221205678 /nfs/dbraw/zinc/20/56/78/221205678.db2.gz FVYMMFHZUODDPY-XMMPIXPASA-N 1 1 383.495 4.948 50 10 GJCAMO CC[N@@H+](Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1c(O)ccc2ccccc21 ZINC000013058853 221258703 /nfs/dbraw/zinc/25/87/03/221258703.db2.gz BTGDMFJOFYLKKJ-UHFFFAOYSA-N 1 1 393.874 4.870 50 10 GJCAMO COc1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(Cl)cc2)c1O ZINC000036347463 570628607 /nfs/dbraw/zinc/62/86/07/570628607.db2.gz ILOPGUHHROFSNW-OAQYLSRUSA-N 1 1 382.891 4.851 50 10 GJCAMO CCOc1ccc(C[N@@H+](C)Cc2c(O)ccc3ccc(OC)cc32)cc1OC ZINC000006209163 570342238 /nfs/dbraw/zinc/34/22/38/570342238.db2.gz UPHFYOWPNXLLMN-UHFFFAOYSA-N 1 1 381.472 4.593 50 10 GJCAMO Oc1ccc(Cl)cc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000020781402 570280354 /nfs/dbraw/zinc/28/03/54/570280354.db2.gz IOHOEJRYVDNTPY-HNNXBMFYSA-N 1 1 385.870 4.954 50 10 GJCAMO O=[N+]([O-])c1ccccc1[C@@H]1c2cccn2CCC[N@H+]1Cc1cc(Cl)ccc1O ZINC000036347817 570563220 /nfs/dbraw/zinc/56/32/20/570563220.db2.gz TZJNGUYAMNYKKM-OAQYLSRUSA-N 1 1 397.862 4.751 50 10 GJCAMO CCC[NH+](CCC)CN1C(=O)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O ZINC000033286109 570954690 /nfs/dbraw/zinc/95/46/90/570954690.db2.gz VRHRFXALEYSARP-CYVLTUHYSA-N 1 1 389.565 4.649 50 10 GJCAMO Cc1cccc(C)c1OC[C@H](O)C[N@@H+](Cc1ccccc1O)C1CCCCC1 ZINC000006082959 570238878 /nfs/dbraw/zinc/23/88/78/570238878.db2.gz OEVWPQYNFDZFOL-JOCHJYFZSA-N 1 1 383.532 4.584 50 10 GJCAMO O=[N+]([O-])c1ccccc1[C@H]1c2cccn2CCC[N@H+]1Cc1cc(Cl)ccc1O ZINC000036347818 570563419 /nfs/dbraw/zinc/56/34/19/570563419.db2.gz TZJNGUYAMNYKKM-NRFANRHFSA-N 1 1 397.862 4.751 50 10 GJCAMO COc1cc(C[NH2+][C@@H](C)c2cccc(C(F)(F)F)c2O)c2ccccc2n1 ZINC000225408895 570570689 /nfs/dbraw/zinc/57/06/89/570570689.db2.gz ADSJOGRCZCGJET-LBPRGKRZSA-N 1 1 376.378 4.819 50 10 GJCAMO COc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(C)ccc2O)c1OC ZINC000036347977 570630262 /nfs/dbraw/zinc/63/02/62/570630262.db2.gz IXFCZQVPKJBRJD-QHCPKHFHSA-N 1 1 392.499 4.515 50 10 GJCAMO CCCC[N@@H+](CC)CCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 ZINC000006877896 570669292 /nfs/dbraw/zinc/66/92/92/570669292.db2.gz DDJBCENTIFPXEV-UHFFFAOYSA-N 1 1 381.564 4.516 50 10 GJCAMO Cc1cccc(N[C@@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)[nH+]1 ZINC000045944577 571005629 /nfs/dbraw/zinc/00/56/29/571005629.db2.gz BAULLPMRXGTTBP-IBGZPJMESA-N 1 1 376.847 4.894 50 10 GJCAMO CC(C)(C)N[N+](=O)c1c(Br)cc(Br)cc1[N+](=O)[O-] ZINC000063772510 222068080 /nfs/dbraw/zinc/06/80/80/222068080.db2.gz CMTPPSIUBDJINO-YPKPFQOOSA-N 1 1 381.024 4.512 50 10 GJCAMO COc1ccc(OC)c(-c2ccc(O)c(C[N@H+](C)[C@@H](C)c3nccs3)c2)c1 ZINC000064152560 222070112 /nfs/dbraw/zinc/07/01/12/222070112.db2.gz ZMMLXWVOFLDYEP-AWEZNQCLSA-N 1 1 384.501 4.726 50 10 GJCAMO COc1ccc(OC)c(-c2ccc(O)c(C[N@@H+](C)[C@@H](C)c3nccs3)c2)c1 ZINC000064152560 222070116 /nfs/dbraw/zinc/07/01/16/222070116.db2.gz ZMMLXWVOFLDYEP-AWEZNQCLSA-N 1 1 384.501 4.726 50 10 GJCAMO COc1ccc(C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)c(O)c1 ZINC000020821497 570282077 /nfs/dbraw/zinc/28/20/77/570282077.db2.gz SXJNBAVEEVXBAM-DEOSSOPVSA-N 1 1 391.467 4.545 50 10 GJCAMO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1c(O)ccc2ccccc21 ZINC000005067800 570410658 /nfs/dbraw/zinc/41/06/58/570410658.db2.gz TUVCLDJAQUPYDA-UHFFFAOYSA-N 1 1 388.389 4.635 50 10 GJCAMO CC[N@H+]1CCc2ccccc2C1(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000036040274 570559792 /nfs/dbraw/zinc/55/97/92/570559792.db2.gz FFMTXCSTHCOXSL-UHFFFAOYSA-N 1 1 399.582 4.989 50 10 GJCAMO COc1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(C)ccc2O)c1OC ZINC000036347978 570630312 /nfs/dbraw/zinc/63/03/12/570630312.db2.gz IXFCZQVPKJBRJD-HSZRJFAPSA-N 1 1 392.499 4.515 50 10 GJCAMO Cc1ccc(C[N@@H+](CCc2ccccc2)Cc2cc3c(cc2O)OCO3)s1 ZINC000014287199 207019073 /nfs/dbraw/zinc/01/90/73/207019073.db2.gz WREGVOYMNFLGTB-UHFFFAOYSA-N 1 1 381.497 4.736 50 10 GJCAMO Cc1cc[nH+]c(N[C@@H](c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)c1 ZINC000015016408 207041181 /nfs/dbraw/zinc/04/11/81/207041181.db2.gz WRUZNTSXJKBYPR-FQEVSTJZSA-N 1 1 386.411 4.754 50 10 GJCAMO Cc1cc[nH+]c(N[C@H](c2cccc([N+](=O)[O-])c2)c2ccc3cccnc3c2O)c1 ZINC000002978256 570321543 /nfs/dbraw/zinc/32/15/43/570321543.db2.gz CKWCYYXSFATAIE-HXUWFJFHSA-N 1 1 386.411 4.754 50 10 GJCAMO COc1ccc(OC)c(-c2ccc(O)c(C[N@H+](C)[C@H](C)c3nccs3)c2)c1 ZINC000064152562 570753597 /nfs/dbraw/zinc/75/35/97/570753597.db2.gz ZMMLXWVOFLDYEP-CQSZACIVSA-N 1 1 384.501 4.726 50 10 GJCAMO COc1ccc(OC)c(-c2ccc(O)c(C[N@@H+](C)[C@H](C)c3nccs3)c2)c1 ZINC000064152562 570753601 /nfs/dbraw/zinc/75/36/01/570753601.db2.gz ZMMLXWVOFLDYEP-CQSZACIVSA-N 1 1 384.501 4.726 50 10 GJCAMO COc1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(C)c(C)c2)c1O ZINC000037522489 571024031 /nfs/dbraw/zinc/02/40/31/571024031.db2.gz VUFRSDIHVOLQRL-HSZRJFAPSA-N 1 1 376.500 4.814 50 10 GJCAMO Cc1cc[nH+]c(N[C@@H](c2ccc3cccnc3c2O)c2ccccc2[N+](=O)[O-])c1 ZINC000001171699 212224537 /nfs/dbraw/zinc/22/45/37/212224537.db2.gz LQKHZFASLJFUJQ-OAQYLSRUSA-N 1 1 386.411 4.754 50 10 GJCAMO CC1CC[NH+](CN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)CC1 ZINC000020157621 207181806 /nfs/dbraw/zinc/18/18/06/207181806.db2.gz UKVHWRWCXUNIMN-AQTBWJFISA-N 1 1 388.602 4.875 50 10 GJCAMO Cc1cc[nH+]c(N[C@H](c2ccc(N(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000002470370 570288010 /nfs/dbraw/zinc/28/80/10/570288010.db2.gz XFTMHNBUYOONGV-JOCHJYFZSA-N 1 1 384.483 4.911 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)NC1CCCCC1 ZINC000006811155 570616181 /nfs/dbraw/zinc/61/61/81/570616181.db2.gz FLQSUCUCRGVBFL-HNNXBMFYSA-N 1 1 384.520 4.741 50 10 GJCAMO Cc1cc2c(n1-c1ccc(C(=O)NCC[N@H+](C)C3CCCCC3)cc1)CCCC2 ZINC000006877908 570669230 /nfs/dbraw/zinc/66/92/30/570669230.db2.gz BHZDWUUICIMGFH-UHFFFAOYSA-N 1 1 393.575 4.659 50 10 GJCAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 ZINC000015001000 207040444 /nfs/dbraw/zinc/04/04/44/207040444.db2.gz SACLPJPUKJJAOB-MRXNPFEDSA-N 1 1 397.906 4.824 50 10 GJCAMO COc1ccc(OC)c(-c2ccc(O)c(C[N@H+]3CCc4ccccc4C3)c2)c1 ZINC000012190179 221164842 /nfs/dbraw/zinc/16/48/42/221164842.db2.gz LSYZPZOILNMCEJ-UHFFFAOYSA-N 1 1 375.468 4.635 50 10 GJCAMO CN(C)c1ccc(C[NH2+][C@H](C(=O)c2c[nH]c3ccccc32)c2ccccc2)cc1 ZINC000012554238 221205582 /nfs/dbraw/zinc/20/55/82/221205582.db2.gz FVYMMFHZUODDPY-DEOSSOPVSA-N 1 1 383.495 4.948 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)NC1CCCCC1 ZINC000006811154 570616136 /nfs/dbraw/zinc/61/61/36/570616136.db2.gz HEGOQCHHMDGGSG-OAHLLOKOSA-N 1 1 384.520 4.884 50 10 GJCAMO CC[NH+](CC)Cc1c2c(ccc1O)oc(C)c2C(=O)c1cc(OC)ccc1OC ZINC000001322737 570958754 /nfs/dbraw/zinc/95/87/54/570958754.db2.gz OFJFSKLSONOUTM-UHFFFAOYSA-N 1 1 397.471 4.537 50 10 biogenic GJCAMO Cc1cccc(N[C@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)[nH+]1 ZINC000045944580 571005673 /nfs/dbraw/zinc/00/56/73/571005673.db2.gz BAULLPMRXGTTBP-LJQANCHMSA-N 1 1 376.847 4.894 50 10 GJCAMO Cc1cc[nH+]c(N[C@H](c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)c1 ZINC000015016409 221326714 /nfs/dbraw/zinc/32/67/14/221326714.db2.gz WRUZNTSXJKBYPR-HXUWFJFHSA-N 1 1 386.411 4.754 50 10 GJCAMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1 ZINC000004987369 570421859 /nfs/dbraw/zinc/42/18/59/570421859.db2.gz KKQJGFBCASOIAI-INIZCTEOSA-N 1 1 375.553 4.762 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1ccccc1 ZINC000005182580 570496028 /nfs/dbraw/zinc/49/60/28/570496028.db2.gz MBMRXFVFSYRHJW-HNNXBMFYSA-N 1 1 378.472 4.931 50 10 GJCAMO COc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1O ZINC000015016433 207041274 /nfs/dbraw/zinc/04/12/74/207041274.db2.gz FCTHDIWMHUZDNV-OAQYLSRUSA-N 1 1 387.439 4.560 50 10 GJCAMO COc1ccc(CC[N@@H+](C)Cc2cc(-c3ccc(F)cc3)ccc2O)cc1OC ZINC000299790347 209088445 /nfs/dbraw/zinc/08/84/45/209088445.db2.gz CEJWSCGLKFUFMU-UHFFFAOYSA-N 1 1 395.474 4.890 50 10 GJCAMO CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1 ZINC000006205331 570341866 /nfs/dbraw/zinc/34/18/66/570341866.db2.gz ZHKFRTOVBRYUET-PXLXIMEGSA-N 1 1 376.504 4.868 50 10 GJCAMO Cc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3ccc4c(c3)OCO4)c(O)c2n1 ZINC000004164774 570360533 /nfs/dbraw/zinc/36/05/33/570360533.db2.gz ASZDPGHRTDVQCH-JOCHJYFZSA-N 1 1 399.450 4.882 50 10 GJCAMO Cc1ccc2ccc([C@@H](Nc3cccc(C)[nH+]3)c3ccc4c(c3)OCO4)c(O)c2n1 ZINC000004164772 570360554 /nfs/dbraw/zinc/36/05/54/570360554.db2.gz ASZDPGHRTDVQCH-QFIPXVFZSA-N 1 1 399.450 4.882 50 10 GJCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)NC1CCCCC1 ZINC000006811156 570616223 /nfs/dbraw/zinc/61/62/23/570616223.db2.gz FLQSUCUCRGVBFL-OAHLLOKOSA-N 1 1 384.520 4.741 50 10 GJCAMO Cc1cnc(C)c(-c2ccc(O)c(C[N@@H+]3CC=C(c4ccc(F)cc4)CC3)c2)n1 ZINC000012454200 221198559 /nfs/dbraw/zinc/19/85/59/221198559.db2.gz FEIYVNFGEZPQJI-UHFFFAOYSA-N 1 1 389.474 4.894 50 10 GJCAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 ZINC000015001003 221325949 /nfs/dbraw/zinc/32/59/49/221325949.db2.gz SACLPJPUKJJAOB-INIZCTEOSA-N 1 1 397.906 4.824 50 10 GJCAMO CCCC[N@@H+](C)CCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 ZINC000006751336 570569613 /nfs/dbraw/zinc/56/96/13/570569613.db2.gz NQDWASDPLPODGA-UHFFFAOYSA-N 1 1 381.564 4.516 50 10 GJCAMO COc1ccccc1[C@@H]1C[N@H+](Cc2c(O)cccc2OC)Cc2ccccc2O1 ZINC000020910731 207219829 /nfs/dbraw/zinc/21/98/29/207219829.db2.gz DLAVEMMBYVWVFT-DEOSSOPVSA-N 1 1 391.467 4.545 50 10 GJCAMO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1 ZINC000004987365 570421706 /nfs/dbraw/zinc/42/17/06/570421706.db2.gz KKQJGFBCASOIAI-MRXNPFEDSA-N 1 1 375.553 4.762 50 10 GJCAMO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036347327 570628769 /nfs/dbraw/zinc/62/87/69/570628769.db2.gz NQSJOIHMGZSYPS-NRFANRHFSA-N 1 1 397.862 4.751 50 10 GJCAMO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036347327 570628771 /nfs/dbraw/zinc/62/87/71/570628771.db2.gz NQSJOIHMGZSYPS-NRFANRHFSA-N 1 1 397.862 4.751 50 10 GJCAMO