smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000004988323 204099820 /nfs/dbraw/zinc/09/98/20/204099820.db2.gz OVOXBRRVJMNAKV-UHFFFAOYSA-N 0 3 375.553 4.762 50 10 GJCAHN [O-]c1ccc2cc(Br)ccc2c1C[N@H+](Cc1ccncc1)C1CC1 ZINC000007317793 204238771 /nfs/dbraw/zinc/23/87/71/204238771.db2.gz PXLBUHQIVNYFCQ-UHFFFAOYSA-N 0 3 383.289 4.868 50 10 GJCAHN [O-]c1ccc2cc(Br)ccc2c1C[N@@H+](Cc1ccncc1)C1CC1 ZINC000007317793 204238774 /nfs/dbraw/zinc/23/87/74/204238774.db2.gz PXLBUHQIVNYFCQ-UHFFFAOYSA-N 0 3 383.289 4.868 50 10 GJCAHN [O-]c1ccccc1CN(Cc1cccnc1)C[C@@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000012308900 204396233 /nfs/dbraw/zinc/39/62/33/204396233.db2.gz QGKBCLGNKHSZCD-QFIPXVFZSA-N 0 3 393.575 4.834 50 10 GJCAHN [O-]c1ccccc1CN(Cc1cccnc1)C[C@@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000012308900 204396238 /nfs/dbraw/zinc/39/62/38/204396238.db2.gz QGKBCLGNKHSZCD-QFIPXVFZSA-N 0 3 393.575 4.834 50 10 GJCAHN O=C(c1ccccc1)N(c1ccccc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683494 570301067 /nfs/dbraw/zinc/30/10/67/570301067.db2.gz DNKPAKPQIXWJPH-UHFFFAOYSA-N 0 3 386.495 4.704 50 10 GJCAHN CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccccc2OC)CCO1 ZINC000004029025 204023894 /nfs/dbraw/zinc/02/38/94/204023894.db2.gz ZURXJQRDJNACHN-BJKOFHAPSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN CC(C)CC(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683545 210660805 /nfs/dbraw/zinc/66/08/05/210660805.db2.gz GAYIOWSNADQEJL-UHFFFAOYSA-N 0 3 384.495 4.575 50 10 GJCAHN O=[P@](c1ccccc1)([C@H](c1ccccc1[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000006340950 570477293 /nfs/dbraw/zinc/47/72/93/570477293.db2.gz VXUMUJVFHPVKKH-QDPGVEIFSA-N 0 3 398.487 4.966 50 10 GJCAHN COc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000014990564 570870261 /nfs/dbraw/zinc/87/02/61/570870261.db2.gz XIKTXPCDWBVERL-QGZVFWFLSA-N 0 3 397.906 4.824 50 10 GJCAHN COc1ccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000014990564 570870262 /nfs/dbraw/zinc/87/02/62/570870262.db2.gz XIKTXPCDWBVERL-QGZVFWFLSA-N 0 3 397.906 4.824 50 10 GJCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019790497 570219058 /nfs/dbraw/zinc/21/90/58/570219058.db2.gz AJVROWDAWQIMEN-UHFFFAOYSA-N 0 3 386.417 4.886 50 10 GJCAHN CC(C)(C)OC(=O)NC1CC[NH+]([C@@H](c2cccs2)c2ccccc2[O-])CC1 ZINC000025760638 570419212 /nfs/dbraw/zinc/41/92/12/570419212.db2.gz UUMHTMZBVBXNOV-LJQANCHMSA-N 0 3 388.533 4.532 50 10 GJCAHN [O-]c1ccccc1CN(Cc1cccnc1)C[C@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000012308901 570640198 /nfs/dbraw/zinc/64/01/98/570640198.db2.gz QGKBCLGNKHSZCD-JOCHJYFZSA-N 0 3 393.575 4.834 50 10 GJCAHN [O-]c1ccccc1CN(Cc1cccnc1)C[C@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000012308901 570640201 /nfs/dbraw/zinc/64/02/01/570640201.db2.gz QGKBCLGNKHSZCD-JOCHJYFZSA-N 0 3 393.575 4.834 50 10 GJCAHN COc1ccc2cc(C(=O)[C@@H]3CCC[N@H+](Cc4ccccc4[O-])C3)ccc2c1 ZINC000011934256 204362370 /nfs/dbraw/zinc/36/23/70/204362370.db2.gz XYFUMCMZKMWQMK-OAQYLSRUSA-N 0 3 375.468 4.649 50 10 GJCAHN COc1ccc2cc(C(=O)[C@@H]3CCC[N@@H+](Cc4ccccc4[O-])C3)ccc2c1 ZINC000011934256 204362373 /nfs/dbraw/zinc/36/23/73/204362373.db2.gz XYFUMCMZKMWQMK-OAQYLSRUSA-N 0 3 375.468 4.649 50 10 GJCAHN CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(OC)cc2)CCO1 ZINC000004029061 570539481 /nfs/dbraw/zinc/53/94/81/570539481.db2.gz JIQAHUHUQCSDSD-RPWUZVMVSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN Cc1ccc([C@H](NCc2ccc(N3CCC(O)CC3)c(F)c2)C2CCCC2)o1 ZINC000095462788 136179425 /nfs/dbraw/zinc/17/94/25/136179425.db2.gz RQKVUUKSGDNFPD-HSZRJFAPSA-N 0 3 386.511 4.709 50 10 GJCAHN COc1ccc(CN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)c(O)c1 ZINC000020821499 570281901 /nfs/dbraw/zinc/28/19/01/570281901.db2.gz SXJNBAVEEVXBAM-XMMPIXPASA-N 0 3 391.467 4.545 50 10 GJCAHN Oc1cc2c(cc1CN1CCN(C(c3ccccc3)c3ccccc3)CC1)CCC2 ZINC000022029517 570302542 /nfs/dbraw/zinc/30/25/42/570302542.db2.gz UFBRPUJORIQCMY-UHFFFAOYSA-N 0 3 398.550 4.788 50 10 GJCAHN CC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239331262 570429397 /nfs/dbraw/zinc/42/93/97/570429397.db2.gz KJQBZHDKPAMYIE-DGEYCZFQSA-N 0 3 395.591 4.618 50 10 GJCAHN COc1cccc(CN2CCCn3cccc3[C@@H]2c2ccc(C)c(C)c2)c1O ZINC000037522490 571024061 /nfs/dbraw/zinc/02/40/61/571024061.db2.gz VUFRSDIHVOLQRL-QHCPKHFHSA-N 0 3 376.500 4.814 50 10 GJCAHN Cc1ccc(C)c(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)c1 ZINC000065298057 205227298 /nfs/dbraw/zinc/22/72/98/205227298.db2.gz NQDXKJFVIHGTAV-OAQYLSRUSA-N 0 3 397.950 4.608 50 10 biogenic GJCAHN CCc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683394 570300971 /nfs/dbraw/zinc/30/09/71/570300971.db2.gz RJTNYBNVRHSGAI-UHFFFAOYSA-N 0 3 380.532 4.608 50 10 GJCAHN CC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239331265 570429269 /nfs/dbraw/zinc/42/92/69/570429269.db2.gz KJQBZHDKPAMYIE-YPHZUOLQSA-N 0 3 395.591 4.618 50 10 GJCAHN CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(OC)cc2)CCO1 ZINC000004029062 570539506 /nfs/dbraw/zinc/53/95/06/570539506.db2.gz JIQAHUHUQCSDSD-ZEQRLZLVSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN CC[C@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(OC)cc2)CCO1 ZINC000004029063 570539698 /nfs/dbraw/zinc/53/96/98/570539698.db2.gz JIQAHUHUQCSDSD-DNQXCXABSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN CC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239331264 523745327 /nfs/dbraw/zinc/74/53/27/523745327.db2.gz KJQBZHDKPAMYIE-MRMVSFONSA-N 0 3 395.591 4.618 50 10 GJCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000023580634 570366084 /nfs/dbraw/zinc/36/60/84/570366084.db2.gz FPDVLECASGUFRB-OAQYLSRUSA-N 0 3 388.467 4.910 50 10 GJCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000023580634 570366088 /nfs/dbraw/zinc/36/60/88/570366088.db2.gz FPDVLECASGUFRB-OAQYLSRUSA-N 0 3 388.467 4.910 50 10 GJCAHN COc1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1O ZINC000015065688 570875717 /nfs/dbraw/zinc/87/57/17/570875717.db2.gz BYHJFTJFZQPUAY-IBGZPJMESA-N 0 3 395.478 4.529 50 10 GJCAHN O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000039358087 570589620 /nfs/dbraw/zinc/58/96/20/570589620.db2.gz KEVOERSWOZWCEO-LJQANCHMSA-N 0 3 376.456 4.503 50 10 GJCAHN O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000039358087 570589622 /nfs/dbraw/zinc/58/96/22/570589622.db2.gz KEVOERSWOZWCEO-LJQANCHMSA-N 0 3 376.456 4.503 50 10 GJCAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3cccc4ccccc43)C2)c1 ZINC000014960965 570866690 /nfs/dbraw/zinc/86/66/90/570866690.db2.gz AQHODXBYWAIHNS-GOSISDBHSA-N 0 3 375.468 4.649 50 10 GJCAHN COc1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1O ZINC000015065687 570875846 /nfs/dbraw/zinc/87/58/46/570875846.db2.gz BYHJFTJFZQPUAY-LJQANCHMSA-N 0 3 395.478 4.529 50 10 GJCAHN COc1ccc(C(=O)C2CCN(Cc3cc(C(C)C)c(C)cc3O)CC2)cc1 ZINC000014312168 570904691 /nfs/dbraw/zinc/90/46/91/570904691.db2.gz KTDDBOGARDYQKW-UHFFFAOYSA-N 0 3 381.516 4.928 50 10 GJCAHN CN1CCC[C@@H]1CC[NH2+]Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000045374698 570990498 /nfs/dbraw/zinc/99/04/98/570990498.db2.gz HFDHFUIYFUJYFA-LJQANCHMSA-N 0 3 395.934 4.835 50 10 GJCAHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000003812923 204019786 /nfs/dbraw/zinc/01/97/86/204019786.db2.gz XCPGHVQEEXUHNC-UHFFFAOYSA-N 0 3 393.468 4.512 50 10 world GJCAHN COc1ccc2cc(C(=O)[C@H]3CCC[N@H+](Cc4ccccc4[O-])C3)ccc2c1 ZINC000011934257 221137450 /nfs/dbraw/zinc/13/74/50/221137450.db2.gz XYFUMCMZKMWQMK-NRFANRHFSA-N 0 3 375.468 4.649 50 10 GJCAHN COc1ccc2cc(C(=O)[C@H]3CCC[N@@H+](Cc4ccccc4[O-])C3)ccc2c1 ZINC000011934257 221137452 /nfs/dbraw/zinc/13/74/52/221137452.db2.gz XYFUMCMZKMWQMK-NRFANRHFSA-N 0 3 375.468 4.649 50 10 GJCAHN COc1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000014990566 570870169 /nfs/dbraw/zinc/87/01/69/570870169.db2.gz XIKTXPCDWBVERL-KRWDZBQOSA-N 0 3 397.906 4.824 50 10 GJCAHN COc1ccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000014990566 570870173 /nfs/dbraw/zinc/87/01/73/570870173.db2.gz XIKTXPCDWBVERL-KRWDZBQOSA-N 0 3 397.906 4.824 50 10 GJCAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3cccc4ccccc43)C2)c1 ZINC000014960970 210133097 /nfs/dbraw/zinc/13/30/97/210133097.db2.gz AQHODXBYWAIHNS-SFHVURJKSA-N 0 3 375.468 4.649 50 10 GJCAHN CC[C@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccccc2OC)CCO1 ZINC000004029024 209460447 /nfs/dbraw/zinc/46/04/47/209460447.db2.gz ZURXJQRDJNACHN-DNQXCXABSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN CCCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc(OC)c2O)CC1 ZINC000034683353 570300890 /nfs/dbraw/zinc/30/08/90/570300890.db2.gz CVUFHWNQMFLTPI-UHFFFAOYSA-N 0 3 396.531 4.507 50 10 GJCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)cc1 ZINC000005098086 570417507 /nfs/dbraw/zinc/41/75/07/570417507.db2.gz KHJFPIJEYBHQFD-HSZRJFAPSA-N 0 3 393.575 4.617 50 10 GJCAHN O=C(NC1CCN(Cc2cc(Cl)cc(C3CCCCC3)c2O)CC1)C1CC1 ZINC000058129845 570709760 /nfs/dbraw/zinc/70/97/60/570709760.db2.gz BPQMHMNZLNFUMN-UHFFFAOYSA-N 0 3 390.955 4.584 50 10 GJCAHN [O-]c1ccccc1[C@H](c1ccccc1)[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000095944187 208238449 /nfs/dbraw/zinc/23/84/49/208238449.db2.gz LSJYFIPTWRSYDP-DEOSSOPVSA-N 0 3 392.930 4.953 50 10 GJCAHN COc1ccc2ccc([O-])c(C[N@H+](C)Cc3ccccc3N3CCCC3)c2c1 ZINC000008193921 221030374 /nfs/dbraw/zinc/03/03/74/221030374.db2.gz RPDOUJQOEAISPE-UHFFFAOYSA-N 0 3 376.500 4.786 50 10 GJCAHN COc1ccc2ccc([O-])c(C[N@@H+](C)Cc3ccccc3N3CCCC3)c2c1 ZINC000008193921 221030377 /nfs/dbraw/zinc/03/03/77/221030377.db2.gz RPDOUJQOEAISPE-UHFFFAOYSA-N 0 3 376.500 4.786 50 10 GJCAHN Cc1cccc(C)c1OC[C@@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082962 570238901 /nfs/dbraw/zinc/23/89/01/570238901.db2.gz OEVWPQYNFDZFOL-QFIPXVFZSA-N 0 3 383.532 4.584 50 10 GJCAHN Cc1cccc(C)c1OC[C@@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082962 570238903 /nfs/dbraw/zinc/23/89/03/570238903.db2.gz OEVWPQYNFDZFOL-QFIPXVFZSA-N 0 3 383.532 4.584 50 10 GJCAHN CCCC(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682753 570300477 /nfs/dbraw/zinc/30/04/77/570300477.db2.gz SPUOILALPGKIDL-UHFFFAOYSA-N 0 3 397.538 4.689 50 10 GJCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000023580636 570365960 /nfs/dbraw/zinc/36/59/60/570365960.db2.gz FPDVLECASGUFRB-NRFANRHFSA-N 0 3 388.467 4.910 50 10 GJCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000023580636 570365962 /nfs/dbraw/zinc/36/59/62/570365962.db2.gz FPDVLECASGUFRB-NRFANRHFSA-N 0 3 388.467 4.910 50 10 GJCAHN O=[P@@](c1ccccc1)([C@H](c1ccccc1[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000006340959 570477471 /nfs/dbraw/zinc/47/74/71/570477471.db2.gz VXUMUJVFHPVKKH-LXFBAYGMSA-N 0 3 398.487 4.966 50 10 GJCAHN CCCC(=O)N(c1ccc(CC)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683411 570301103 /nfs/dbraw/zinc/30/11/03/570301103.db2.gz CGJQONQNPWBFJG-UHFFFAOYSA-N 0 3 380.532 4.752 50 10 GJCAHN CCOc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1OC ZINC000006209163 570342241 /nfs/dbraw/zinc/34/22/41/570342241.db2.gz UPHFYOWPNXLLMN-UHFFFAOYSA-N 0 3 381.472 4.593 50 10 GJCAHN CCOc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1OC ZINC000006209163 570342242 /nfs/dbraw/zinc/34/22/42/570342242.db2.gz UPHFYOWPNXLLMN-UHFFFAOYSA-N 0 3 381.472 4.593 50 10 GJCAHN O=[P@](c1ccccc1)([C@@H](c1ccccc1[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000006340944 570477381 /nfs/dbraw/zinc/47/73/81/570477381.db2.gz VXUMUJVFHPVKKH-NEKDWFFYSA-N 0 3 398.487 4.966 50 10 GJCAHN COc1ccc(C(=O)C2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cc1 ZINC000014312166 221308342 /nfs/dbraw/zinc/30/83/42/221308342.db2.gz DGFVOMBYSZKOCE-UHFFFAOYSA-N 0 3 375.468 4.649 50 10 GJCAHN Cc1ccc([C@@H](NCc2ccc(N3CCC(O)CC3)c(F)c2)C2CCCC2)o1 ZINC000095462789 136179449 /nfs/dbraw/zinc/17/94/49/136179449.db2.gz RQKVUUKSGDNFPD-QHCPKHFHSA-N 0 3 386.511 4.709 50 10 GJCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)cc1 ZINC000005098085 570417465 /nfs/dbraw/zinc/41/74/65/570417465.db2.gz KHJFPIJEYBHQFD-QHCPKHFHSA-N 0 3 393.575 4.617 50 10 GJCAHN O=[P@@](c1ccccc1)([C@@H](c1ccccc1[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000006340955 570477320 /nfs/dbraw/zinc/47/73/20/570477320.db2.gz VXUMUJVFHPVKKH-FIPFOOKPSA-N 0 3 398.487 4.966 50 10 GJCAHN Cc1cccc(C)c1OC[C@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082959 570238881 /nfs/dbraw/zinc/23/88/81/570238881.db2.gz OEVWPQYNFDZFOL-JOCHJYFZSA-N 0 3 383.532 4.584 50 10 GJCAHN Cc1cccc(C)c1OC[C@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082959 570238884 /nfs/dbraw/zinc/23/88/84/570238884.db2.gz OEVWPQYNFDZFOL-JOCHJYFZSA-N 0 3 383.532 4.584 50 10 GJCAHN COc1cccc([C@H]2c3cccn3CCCN2Cc2cc(C)ccc2O)c1OC ZINC000036347977 570630264 /nfs/dbraw/zinc/63/02/64/570630264.db2.gz IXFCZQVPKJBRJD-QHCPKHFHSA-N 0 3 392.499 4.515 50 10 GJCAHN Cc1ccc(C)c(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)c1 ZINC000065298056 570787546 /nfs/dbraw/zinc/78/75/46/570787546.db2.gz NQDXKJFVIHGTAV-NRFANRHFSA-N 0 3 397.950 4.608 50 10 biogenic GJCAHN O=C(c1cc(F)ccc1F)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000054518477 570962061 /nfs/dbraw/zinc/96/20/61/570962061.db2.gz KRJQROQLFXPDLZ-UHFFFAOYSA-N 0 3 381.422 4.919 50 10 GJCAHN [O-]c1ccc(-c2cccnc2)cc1C[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000011786226 206831691 /nfs/dbraw/zinc/83/16/91/206831691.db2.gz HKSPMOWJTKERQM-UHFFFAOYSA-N 0 3 394.902 4.591 50 10 GJCAHN COc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3OC)C2)c(O)c1 ZINC000020821497 570282078 /nfs/dbraw/zinc/28/20/78/570282078.db2.gz SXJNBAVEEVXBAM-DEOSSOPVSA-N 0 3 391.467 4.545 50 10 GJCAHN COc1cccc([C@@H]2c3cccn3CCCN2Cc2cc(C)ccc2O)c1OC ZINC000036347978 570630314 /nfs/dbraw/zinc/63/03/14/570630314.db2.gz IXFCZQVPKJBRJD-HSZRJFAPSA-N 0 3 392.499 4.515 50 10 GJCAHN Cc1ccc(C[N@H+](CCc2ccccc2)Cc2cc3c(cc2[O-])OCO3)s1 ZINC000014287199 207019075 /nfs/dbraw/zinc/01/90/75/207019075.db2.gz WREGVOYMNFLGTB-UHFFFAOYSA-N 0 3 381.497 4.736 50 10 GJCAHN Cc1ccc(C[N@@H+](CCc2ccccc2)Cc2cc3c(cc2[O-])OCO3)s1 ZINC000014287199 207019078 /nfs/dbraw/zinc/01/90/78/207019078.db2.gz WREGVOYMNFLGTB-UHFFFAOYSA-N 0 3 381.497 4.736 50 10 GJCAHN CC(/C=C1/Sc2ccc(O)cc2N1C)=C/c1sc2ccc([O-])cc2[n+]1C ZINC000685944444 570675399 /nfs/dbraw/zinc/67/53/99/570675399.db2.gz MLMCTBTTWIDHCD-UHFFFAOYSA-O 0 3 383.518 4.624 50 10 GJCAHN CN1CCC[C@H]1CC[NH2+]Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000045374700 570990470 /nfs/dbraw/zinc/99/04/70/570990470.db2.gz HFDHFUIYFUJYFA-IBGZPJMESA-N 0 3 395.934 4.835 50 10 GJCAHN COc1cccc(CN2CCCn3cccc3[C@H]2c2ccc(C)c(C)c2)c1O ZINC000037522489 571024033 /nfs/dbraw/zinc/02/40/33/571024033.db2.gz VUFRSDIHVOLQRL-HSZRJFAPSA-N 0 3 376.500 4.814 50 10 GJCAHN CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccccc2OC)CCO1 ZINC000004029023 206498570 /nfs/dbraw/zinc/49/85/70/206498570.db2.gz ZURXJQRDJNACHN-ZEQRLZLVSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN CCCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682994 570300581 /nfs/dbraw/zinc/30/05/81/570300581.db2.gz SQRYIXYZISAXHT-UHFFFAOYSA-N 0 3 393.575 4.859 50 10 GJCAHN [O-]c1cc2c(cc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCCCC1)OCO2 ZINC000004377856 570372221 /nfs/dbraw/zinc/37/22/21/570372221.db2.gz QHIRQGSTFWHKTB-IBGZPJMESA-N 0 3 379.378 4.715 50 10 GJCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 ZINC000015001000 207040447 /nfs/dbraw/zinc/04/04/47/207040447.db2.gz SACLPJPUKJJAOB-MRXNPFEDSA-N 0 3 397.906 4.824 50 10 GJCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 ZINC000015001000 207040452 /nfs/dbraw/zinc/04/04/52/207040452.db2.gz SACLPJPUKJJAOB-MRXNPFEDSA-N 0 3 397.906 4.824 50 10 GJCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+]3CCc4ccccc4C3)c2)c1 ZINC000012190179 221164845 /nfs/dbraw/zinc/16/48/45/221164845.db2.gz LSYZPZOILNMCEJ-UHFFFAOYSA-N 0 3 375.468 4.635 50 10 GJCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+]3CCc4ccccc4C3)c2)c1 ZINC000012190179 221164846 /nfs/dbraw/zinc/16/48/46/221164846.db2.gz LSYZPZOILNMCEJ-UHFFFAOYSA-N 0 3 375.468 4.635 50 10 GJCAHN Cc1cc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)c(C)n1-c1ccncc1 ZINC000005126860 570421741 /nfs/dbraw/zinc/42/17/41/570421741.db2.gz QTXAWFQOMQSBKM-UNOMPAQXSA-N 0 3 392.459 4.711 50 10 GJCAHN CCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239331263 570429411 /nfs/dbraw/zinc/42/94/11/570429411.db2.gz KJQBZHDKPAMYIE-MCJPXMOYSA-N 0 3 395.591 4.618 50 10 GJCAHN CC(C)(C)OC(=O)NC1CC[NH+]([C@H](c2cccs2)c2ccccc2[O-])CC1 ZINC000025760643 570419176 /nfs/dbraw/zinc/41/91/76/570419176.db2.gz UUMHTMZBVBXNOV-IBGZPJMESA-N 0 3 388.533 4.532 50 10 GJCAHN CCOC(=O)[C@H]1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1 ZINC000004987369 570421863 /nfs/dbraw/zinc/42/18/63/570421863.db2.gz KKQJGFBCASOIAI-INIZCTEOSA-N 0 3 375.553 4.762 50 10 GJCAHN CC(/C=C1/Sc2cc(O)ccc2N1C)=C/c1sc2cc([O-])ccc2[n+]1C ZINC000685944651 570675878 /nfs/dbraw/zinc/67/58/78/570675878.db2.gz YUFIBQLXUVIOFC-UHFFFAOYSA-O 0 3 383.518 4.624 50 10 GJCAHN COc1ccc(CC[N@@H+](C)Cc2cc(-c3ccc(F)cc3)ccc2[O-])cc1OC ZINC000299790347 209088451 /nfs/dbraw/zinc/08/84/51/209088451.db2.gz CEJWSCGLKFUFMU-UHFFFAOYSA-N 0 3 395.474 4.890 50 10 GJCAHN COc1ccc(CC[N@H+](C)Cc2cc(-c3ccc(F)cc3)ccc2[O-])cc1OC ZINC000299790347 209088447 /nfs/dbraw/zinc/08/84/47/209088447.db2.gz CEJWSCGLKFUFMU-UHFFFAOYSA-N 0 3 395.474 4.890 50 10 GJCAHN CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(OC)cc2)CCO1 ZINC000004029064 570539889 /nfs/dbraw/zinc/53/98/89/570539889.db2.gz JIQAHUHUQCSDSD-BJKOFHAPSA-N 0 3 383.532 4.798 50 10 biogenic GJCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 ZINC000015001003 221325952 /nfs/dbraw/zinc/32/59/52/221325952.db2.gz SACLPJPUKJJAOB-INIZCTEOSA-N 0 3 397.906 4.824 50 10 GJCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 ZINC000015001003 221325953 /nfs/dbraw/zinc/32/59/53/221325953.db2.gz SACLPJPUKJJAOB-INIZCTEOSA-N 0 3 397.906 4.824 50 10 GJCAHN O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000039358086 570589289 /nfs/dbraw/zinc/58/92/89/570589289.db2.gz KEVOERSWOZWCEO-IBGZPJMESA-N 0 3 376.456 4.503 50 10 GJCAHN O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000039358086 570589293 /nfs/dbraw/zinc/58/92/93/570589293.db2.gz KEVOERSWOZWCEO-IBGZPJMESA-N 0 3 376.456 4.503 50 10 GJCAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000033376942 570242321 /nfs/dbraw/zinc/24/23/21/570242321.db2.gz MZRDPZSHDTVNGN-UHFFFAOYSA-N 0 3 397.316 4.630 50 10 GJCAHN [O-]c1ccccc1[C@@H](c1ccccc1)[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000095944188 208238796 /nfs/dbraw/zinc/23/87/96/208238796.db2.gz LSJYFIPTWRSYDP-XMMPIXPASA-N 0 3 392.930 4.953 50 10 GJCAHN [O-]c1cc2c(cc1[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCCCC1)OCO2 ZINC000004377857 570372148 /nfs/dbraw/zinc/37/21/48/570372148.db2.gz QHIRQGSTFWHKTB-LJQANCHMSA-N 0 3 379.378 4.715 50 10 GJCAHN CCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1 ZINC000004987365 570421708 /nfs/dbraw/zinc/42/17/08/570421708.db2.gz KKQJGFBCASOIAI-MRXNPFEDSA-N 0 3 375.553 4.762 50 10 GJCAHN