smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H](N4CCNC4=O)C3)CC2)cc1 ZINC000139080220 1077548587 /nfs/dbraw/zinc/54/85/87/1077548587.db2.gz PNTQNQTVYDGZOQ-SFHVURJKSA-N 1 1 401.511 0.833 20 10 HCCDMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H](N4CCNC4=O)C3)CC2)cc1 ZINC000139080220 1077548586 /nfs/dbraw/zinc/54/85/86/1077548586.db2.gz PNTQNQTVYDGZOQ-SFHVURJKSA-N 1 1 401.511 0.833 20 10 HCCDMO CN(C)C(=O)CC[NH+]1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000761636658 1077565160 /nfs/dbraw/zinc/56/51/60/1077565160.db2.gz MOTFENPACSMCLI-UHFFFAOYSA-N 1 1 403.527 0.829 20 10 HCCDMO CN(C)C(=O)CC[NH+]1CCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000761639313 1077565122 /nfs/dbraw/zinc/56/51/22/1077565122.db2.gz XWFLNRIERVWZAK-UHFFFAOYSA-N 1 1 421.517 0.968 20 10 HCCDMO CCNC(=O)N1CC[C@H](NC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000761649071 1077572730 /nfs/dbraw/zinc/57/27/30/1077572730.db2.gz BXUAOPAGMCXNDE-KRWDZBQOSA-N 1 1 418.542 0.920 20 10 HCCDMO CCNC(=O)N1CC[C@@H](NC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000761649074 1077572581 /nfs/dbraw/zinc/57/25/81/1077572581.db2.gz BXUAOPAGMCXNDE-QGZVFWFLSA-N 1 1 418.542 0.920 20 10 HCCDMO C[NH+]1CCN(C(=O)C2CCN(c3cc4c(cc3[N+](=O)[O-])OCC(=O)N4)CC2)CC1 ZINC000761879744 1077772665 /nfs/dbraw/zinc/77/26/65/1077772665.db2.gz ARNYWGVYHRMNNJ-UHFFFAOYSA-N 1 1 403.439 0.916 20 10 HCCDMO CN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)C1=O ZINC000761982063 1077790116 /nfs/dbraw/zinc/79/01/16/1077790116.db2.gz RGSYWBHQTCELOG-CYBMUJFWSA-N 1 1 408.842 0.547 20 10 HCCDMO CN1C(=O)C(=O)N(CC(=O)N[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)C1=O ZINC000761982064 1077790290 /nfs/dbraw/zinc/79/02/90/1077790290.db2.gz RGSYWBHQTCELOG-ZDUSSCGKSA-N 1 1 408.842 0.547 20 10 HCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NC[C@]3(CCO)CCOC3)CC2)cc1 ZINC000762270876 1077835277 /nfs/dbraw/zinc/83/52/77/1077835277.db2.gz FXCJAEFOXSCVJA-NRFANRHFSA-N 1 1 406.527 0.906 20 10 HCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@]3(CCO)CCOC3)CC2)cc1 ZINC000762270879 1077835264 /nfs/dbraw/zinc/83/52/64/1077835264.db2.gz FXCJAEFOXSCVJA-OAQYLSRUSA-N 1 1 406.527 0.906 20 10 HCCDMO COc1ccc(N2CCN(CCCNC(=O)NC[C@@]3(O)CC[N@@H+](C)C3)CC2)cc1 ZINC000762993885 1077989618 /nfs/dbraw/zinc/98/96/18/1077989618.db2.gz DCSNLBWJYXFKBZ-NRFANRHFSA-N 1 1 405.543 0.573 20 10 HCCDMO COc1ccc(N2CCN(CCCNC(=O)NC[C@@]3(O)CC[N@H+](C)C3)CC2)cc1 ZINC000762993885 1077989604 /nfs/dbraw/zinc/98/96/04/1077989604.db2.gz DCSNLBWJYXFKBZ-NRFANRHFSA-N 1 1 405.543 0.573 20 10 HCCDMO COc1ccc(N2CCN(CCCNC(=O)NC[C@]3(O)CC[N@@H+](C)C3)CC2)cc1 ZINC000762993887 1077989111 /nfs/dbraw/zinc/98/91/11/1077989111.db2.gz DCSNLBWJYXFKBZ-OAQYLSRUSA-N 1 1 405.543 0.573 20 10 HCCDMO COc1ccc(N2CCN(CCCNC(=O)NC[C@]3(O)CC[N@H+](C)C3)CC2)cc1 ZINC000762993887 1077989089 /nfs/dbraw/zinc/98/90/89/1077989089.db2.gz DCSNLBWJYXFKBZ-OAQYLSRUSA-N 1 1 405.543 0.573 20 10 HCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N(C)CCNC(=O)N(C)C)CC2)cc1 ZINC000763017376 1077994513 /nfs/dbraw/zinc/99/45/13/1077994513.db2.gz JCIKJQKGZJESGI-UHFFFAOYSA-N 1 1 406.531 0.730 20 10 HCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCC3(N4CCOCC4)CC3)CC2)cc1 ZINC000764769691 1079372419 /nfs/dbraw/zinc/37/24/19/1079372419.db2.gz WGOIQDWBXIPUAC-UHFFFAOYSA-N 1 1 417.554 0.981 20 10 HCCDMO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(=O)[nH]c(N(C)C)n3)CC2)cc1 ZINC000765257849 1079408575 /nfs/dbraw/zinc/40/85/75/1079408575.db2.gz LTYYLTDEGPGZCF-UHFFFAOYSA-N 1 1 400.483 0.809 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N(C)[C@H]2CC[N@H+](C3CCN(C)CC3)C2)cc1 ZINC000785425139 1079253773 /nfs/dbraw/zinc/25/37/73/1079253773.db2.gz WXKOBIQXUYTUAJ-FQEVSTJZSA-N 1 1 401.555 0.996 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N(C)[C@H]2CC[N@@H+](C3CCN(C)CC3)C2)cc1 ZINC000785425139 1079253759 /nfs/dbraw/zinc/25/37/59/1079253759.db2.gz WXKOBIQXUYTUAJ-FQEVSTJZSA-N 1 1 401.555 0.996 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N(C)[C@@H]2CC[N@H+](C3CCN(C)CC3)C2)cc1 ZINC000785425142 1079255403 /nfs/dbraw/zinc/25/54/03/1079255403.db2.gz WXKOBIQXUYTUAJ-HXUWFJFHSA-N 1 1 401.555 0.996 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N(C)[C@@H]2CC[N@@H+](C3CCN(C)CC3)C2)cc1 ZINC000785425142 1079255391 /nfs/dbraw/zinc/25/53/91/1079255391.db2.gz WXKOBIQXUYTUAJ-HXUWFJFHSA-N 1 1 401.555 0.996 20 10 HCCDMO CCCNC(=O)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000785427204 1079311804 /nfs/dbraw/zinc/31/18/04/1079311804.db2.gz AHCNBVBUMLWAFS-UHFFFAOYSA-N 1 1 403.527 0.476 20 10 HCCDMO CN(C)C(=O)[C@H]1CCC[N@H+]1CCCNC(=O)C(=O)NCc1ccc(N(C)C)cc1 ZINC000785438283 1079566004 /nfs/dbraw/zinc/56/60/04/1079566004.db2.gz BOMHBSUKRRCWAV-GOSISDBHSA-N 1 1 403.527 0.428 20 10 HCCDMO CN(C)C(=O)[C@@H]1CCC[N@H+]1CCCNC(=O)C(=O)NCc1ccc(N(C)C)cc1 ZINC000785438285 1079565821 /nfs/dbraw/zinc/56/58/21/1079565821.db2.gz BOMHBSUKRRCWAV-SFHVURJKSA-N 1 1 403.527 0.428 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000785438659 1079565231 /nfs/dbraw/zinc/56/52/31/1079565231.db2.gz DLAQKWSYQXANTH-UHFFFAOYSA-N 1 1 415.538 0.381 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@H]3CCC[N@H+]3C)CC2)cc1 ZINC000785442217 1080033874 /nfs/dbraw/zinc/03/38/74/1080033874.db2.gz IUZWCQOCRWYEAS-GOSISDBHSA-N 1 1 401.511 0.134 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)cc1 ZINC000785442219 1080033828 /nfs/dbraw/zinc/03/38/28/1080033828.db2.gz IUZWCQOCRWYEAS-SFHVURJKSA-N 1 1 401.511 0.134 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N2CCN(C[C@@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000785443066 1080069664 /nfs/dbraw/zinc/06/96/64/1080069664.db2.gz LKXIMIDMXQWFHJ-FQEVSTJZSA-N 1 1 401.555 0.997 20 10 HCCDMO CN(C)c1ccc(CNC(=O)C(=O)N2CCN(C[C@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000785443068 1080069775 /nfs/dbraw/zinc/06/97/75/1080069775.db2.gz LKXIMIDMXQWFHJ-HXUWFJFHSA-N 1 1 401.555 0.997 20 10 HCCDMO COCC(=O)NC1CC[NH+](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000915680387 1077954667 /nfs/dbraw/zinc/95/46/67/1077954667.db2.gz KLWWJFNRGWXPCG-UHFFFAOYSA-N 1 1 404.511 0.571 20 10 HCCDMO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000916433446 1078085374 /nfs/dbraw/zinc/08/53/74/1078085374.db2.gz SBETYIVGJBMHKX-UHFFFAOYSA-N 1 1 403.527 0.829 20 10 HCCDMO Cn1c(N)c(C(=O)C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)c(=O)n(C)c1=O ZINC000916645141 1078110162 /nfs/dbraw/zinc/11/01/62/1078110162.db2.gz SKZGQZIBQCHTJA-AWEZNQCLSA-N 1 1 402.451 0.236 20 10 HCCDMO Cn1c(N)c(C(=O)C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)c(=O)n(C)c1=O ZINC000916645141 1078110147 /nfs/dbraw/zinc/11/01/47/1078110147.db2.gz SKZGQZIBQCHTJA-AWEZNQCLSA-N 1 1 402.451 0.236 20 10 HCCDMO Cn1c(N)c(C(=O)C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)c(=O)n(C)c1=O ZINC000916645143 1078110482 /nfs/dbraw/zinc/11/04/82/1078110482.db2.gz SKZGQZIBQCHTJA-CQSZACIVSA-N 1 1 402.451 0.236 20 10 HCCDMO Cn1c(N)c(C(=O)C[N@@H+](Cc2ccccc2O)C[C@H]2CCCO2)c(=O)n(C)c1=O ZINC000916645143 1078110469 /nfs/dbraw/zinc/11/04/69/1078110469.db2.gz SKZGQZIBQCHTJA-CQSZACIVSA-N 1 1 402.451 0.236 20 10 HCCDMO CCN1CCN(CC(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000916972495 1078181178 /nfs/dbraw/zinc/18/11/78/1078181178.db2.gz XIROBYVWVKKIAO-UHFFFAOYSA-N 1 1 403.571 0.961 20 10 HCCDMO COCC(=O)NC1CC[NH+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000917055577 1078192456 /nfs/dbraw/zinc/19/24/56/1078192456.db2.gz POQLQIRLWSYVFD-UHFFFAOYSA-N 1 1 422.501 0.506 20 10 HCCDMO CN(C)C(=O)CN1CCN(C(=O)C[N@@H+](Cc2ccc(N(C)C)cc2)C2CC2)CC1 ZINC000917073952 1078198501 /nfs/dbraw/zinc/19/85/01/1078198501.db2.gz JMVSAXHPINCWSY-UHFFFAOYSA-N 1 1 401.555 0.949 20 10 HCCDMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@@H](CNS(C)(=O)=O)C3)CC2)cc1 ZINC000917104503 1078214506 /nfs/dbraw/zinc/21/45/06/1078214506.db2.gz BCSDHNWVGNQZJS-KRWDZBQOSA-N 1 1 424.567 0.605 20 10 HCCDMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](CNS(C)(=O)=O)C3)CC2)cc1 ZINC000917104503 1078214480 /nfs/dbraw/zinc/21/44/80/1078214480.db2.gz BCSDHNWVGNQZJS-KRWDZBQOSA-N 1 1 424.567 0.605 20 10 HCCDMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H](CNS(C)(=O)=O)C3)CC2)cc1 ZINC000917104504 1078214563 /nfs/dbraw/zinc/21/45/63/1078214563.db2.gz BCSDHNWVGNQZJS-QGZVFWFLSA-N 1 1 424.567 0.605 20 10 HCCDMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H](CNS(C)(=O)=O)C3)CC2)cc1 ZINC000917104504 1078214546 /nfs/dbraw/zinc/21/45/46/1078214546.db2.gz BCSDHNWVGNQZJS-QGZVFWFLSA-N 1 1 424.567 0.605 20 10 HCCDMO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)NCCC[NH+]3CCOCC3)cc2)C1 ZINC000918119272 1078365977 /nfs/dbraw/zinc/36/59/77/1078365977.db2.gz YXLMKZMTZANETA-GOSISDBHSA-N 1 1 403.527 0.910 20 10 HCCDMO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)NCCC[NH+]3CCOCC3)cc2)C1 ZINC000918119274 1078366023 /nfs/dbraw/zinc/36/60/23/1078366023.db2.gz YXLMKZMTZANETA-SFHVURJKSA-N 1 1 403.527 0.910 20 10 HCCDMO C[NH+]1CCN(C(=O)CCNC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000918211712 1078372703 /nfs/dbraw/zinc/37/27/03/1078372703.db2.gz MCSBPYROKGGSBT-UHFFFAOYSA-N 1 1 407.490 0.626 20 10 HCCDMO C[NH+]1CCN(C(=O)CCNC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)CC1 ZINC000918212060 1078372920 /nfs/dbraw/zinc/37/29/20/1078372920.db2.gz PBKUBJJAMLVJBK-UHFFFAOYSA-N 1 1 417.554 0.859 20 10 HCCDMO C[NH+]1CCN(C(=O)CCNC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CC1 ZINC000918212323 1078372943 /nfs/dbraw/zinc/37/29/43/1078372943.db2.gz RMLHQBGHZZKZFT-UHFFFAOYSA-N 1 1 421.517 0.750 20 10 HCCDMO CNC(=O)C[NH+]1CCC(NC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CC1 ZINC000918212643 1078372846 /nfs/dbraw/zinc/37/28/46/1078372846.db2.gz QOKIPABINDVTJH-UHFFFAOYSA-N 1 1 421.517 0.796 20 10 HCCDMO CNC(=O)C[NH+]1CCC(NC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000918212682 1078372901 /nfs/dbraw/zinc/37/29/01/1078372901.db2.gz SRFNJERWJKLYPQ-UHFFFAOYSA-N 1 1 407.490 0.672 20 10 HCCDMO CNC(=O)C[NH+]1CCC(NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)CC1 ZINC000918212885 1078372972 /nfs/dbraw/zinc/37/29/72/1078372972.db2.gz XMCFVOOWSAEEAW-UHFFFAOYSA-N 1 1 417.554 0.905 20 10 HCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@H](C(=O)N3CCOCC3)C1)cc2=O ZINC000919804367 1079010890 /nfs/dbraw/zinc/01/08/90/1079010890.db2.gz MBVYVYHRJLBTEX-AWEZNQCLSA-N 1 1 417.466 0.682 20 10 HCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@@H](C(=O)N3CCOCC3)C1)cc2=O ZINC000919804368 1079010656 /nfs/dbraw/zinc/01/06/56/1079010656.db2.gz MBVYVYHRJLBTEX-CQSZACIVSA-N 1 1 417.466 0.682 20 10 HCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@@H](C(=O)NCCOC)CC[C@@H]1C)cc2=O ZINC000920089403 1079101610 /nfs/dbraw/zinc/10/16/10/1079101610.db2.gz AGQGLVKSXKKJHY-KBPBESRZSA-N 1 1 419.482 0.975 20 10 HCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@@H](C(=O)NCCOC)CC[C@H]1C)cc2=O ZINC000920089407 1079101640 /nfs/dbraw/zinc/10/16/40/1079101640.db2.gz AGQGLVKSXKKJHY-KGLIPLIRSA-N 1 1 419.482 0.975 20 10 HCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@H](C(=O)NCCOC)CC[C@@H]1C)cc2=O ZINC000920089411 1079101553 /nfs/dbraw/zinc/10/15/53/1079101553.db2.gz AGQGLVKSXKKJHY-UONOGXRCSA-N 1 1 419.482 0.975 20 10 HCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@H](C(=O)NCCOC)CC[C@H]1C)cc2=O ZINC000920089417 1079101619 /nfs/dbraw/zinc/10/16/19/1079101619.db2.gz AGQGLVKSXKKJHY-ZIAGYGMSSA-N 1 1 419.482 0.975 20 10 HCCDMO O=C(C[NH+]1CCC(C(=O)NCCO)CC1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000920208239 1079131082 /nfs/dbraw/zinc/13/10/82/1079131082.db2.gz DXEWATDQXHWFTI-UHFFFAOYSA-N 1 1 422.501 0.099 20 10 HCCDMO C[NH+]1CCN(C(=O)C2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3O)CC2)CC1 ZINC000920451714 1079161638 /nfs/dbraw/zinc/16/16/38/1079161638.db2.gz MIAQEMUGDXZBQA-UHFFFAOYSA-N 1 1 424.523 0.390 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[N@@H+](CCO)C[C@@H]3C)CC2)cc1 ZINC001299280032 1081370470 /nfs/dbraw/zinc/37/04/70/1081370470.db2.gz AIMLFQDJCXDSPC-DVBCCOPCSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[N@H+](CCO)C[C@@H]3C)CC2)cc1 ZINC001299280032 1081370461 /nfs/dbraw/zinc/37/04/61/1081370461.db2.gz AIMLFQDJCXDSPC-DVBCCOPCSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[N@@H+](CCO)C[C@H]3C)CC2)cc1 ZINC001299280033 1081370662 /nfs/dbraw/zinc/37/06/62/1081370662.db2.gz AIMLFQDJCXDSPC-JTHGQSKGSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[N@H+](CCO)C[C@H]3C)CC2)cc1 ZINC001299280033 1081370654 /nfs/dbraw/zinc/37/06/54/1081370654.db2.gz AIMLFQDJCXDSPC-JTHGQSKGSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[N@@H+](CCO)C[C@H]3C)CC2)cc1 ZINC001299280034 1081370719 /nfs/dbraw/zinc/37/07/19/1081370719.db2.gz AIMLFQDJCXDSPC-LKGOPFMKSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[N@H+](CCO)C[C@H]3C)CC2)cc1 ZINC001299280034 1081370708 /nfs/dbraw/zinc/37/07/08/1081370708.db2.gz AIMLFQDJCXDSPC-LKGOPFMKSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[N@@H+](CCO)C[C@@H]3C)CC2)cc1 ZINC001299280035 1081370435 /nfs/dbraw/zinc/37/04/35/1081370435.db2.gz AIMLFQDJCXDSPC-ZEVQVBBLSA-N 1 1 416.522 0.425 20 10 HCCDMO COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[N@H+](CCO)C[C@@H]3C)CC2)cc1 ZINC001299280035 1081370427 /nfs/dbraw/zinc/37/04/27/1081370427.db2.gz AIMLFQDJCXDSPC-ZEVQVBBLSA-N 1 1 416.522 0.425 20 10 HCCDMO