smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2cc(N3CC[NH+](C)CC3)ncn2)c(OC)c1 ZINC000216847553 241215734 /nfs/dbraw/zinc/21/57/34/241215734.db2.gz VGCJSOJXKSXNFX-UHFFFAOYSA-N 1 1 329.404 1.989 50 70 EDIAMO Cc1cc(N)n(CC(=O)N(C)C[C@@H]2Cc3ccccc3C[N@H+]2C)n1 ZINC000217140368 241238300 /nfs/dbraw/zinc/23/83/00/241238300.db2.gz WLTVPRQVGKXPFK-INIZCTEOSA-N 1 1 327.432 1.289 50 70 EDIAMO O=C(c1cc(CO)ccn1)N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000217433005 241249933 /nfs/dbraw/zinc/24/99/33/241249933.db2.gz SWYKQNQXGNDZFG-UHFFFAOYSA-N 1 1 326.400 1.317 50 70 EDIAMO O=C(c1cc(CO)ccn1)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000217433005 241249938 /nfs/dbraw/zinc/24/99/38/241249938.db2.gz SWYKQNQXGNDZFG-UHFFFAOYSA-N 1 1 326.400 1.317 50 70 EDIAMO CSc1ncc(C(=O)N[C@H]2CCC[N@H+](Cc3cccnc3)C2)cn1 ZINC000218056621 241293193 /nfs/dbraw/zinc/29/31/93/241293193.db2.gz IJNGMPKIXQHAFN-HNNXBMFYSA-N 1 1 343.456 1.988 50 70 EDIAMO CSc1ncc(C(=O)N[C@H]2CCC[N@@H+](Cc3cccnc3)C2)cn1 ZINC000218056621 241293201 /nfs/dbraw/zinc/29/32/01/241293201.db2.gz IJNGMPKIXQHAFN-HNNXBMFYSA-N 1 1 343.456 1.988 50 70 EDIAMO NC(=O)c1ccc(-c2nc3c([nH]2)C[N@@H+](C[C@H]2CCOC2)CC3)cc1 ZINC000218739696 241341509 /nfs/dbraw/zinc/34/15/09/241341509.db2.gz ZNQMEXZFGGKAFA-GFCCVEGCSA-N 1 1 326.400 1.570 50 70 EDIAMO O=C(CN1CCOC1=O)N1C[C@@H]2CC[C@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000217168448 241239395 /nfs/dbraw/zinc/23/93/95/241239395.db2.gz MKRLTGYUPLXJEJ-SJORKVTESA-N 1 1 343.427 1.562 50 70 EDIAMO C[N@H+](CCO)CC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218276996 241311348 /nfs/dbraw/zinc/31/13/48/241311348.db2.gz ZAXKVOAUXPTPPH-GSQSYGFSSA-N 1 1 343.427 1.087 50 70 EDIAMO C[N@@H+](CCO)CC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218276996 241311355 /nfs/dbraw/zinc/31/13/55/241311355.db2.gz ZAXKVOAUXPTPPH-GSQSYGFSSA-N 1 1 343.427 1.087 50 70 EDIAMO CN1C(=O)NC2(CCN(CC[N@H+](C)Cc3ccc(F)cc3)CC2)C1=O ZINC000161202668 441971446 /nfs/dbraw/zinc/97/14/46/441971446.db2.gz RWEPAJKURSAKGR-UHFFFAOYSA-N 1 1 348.422 1.274 50 70 EDIAMO CN1C(=O)NC2(CCN(CC[N@@H+](C)Cc3ccc(F)cc3)CC2)C1=O ZINC000161202668 441971452 /nfs/dbraw/zinc/97/14/52/441971452.db2.gz RWEPAJKURSAKGR-UHFFFAOYSA-N 1 1 348.422 1.274 50 70 EDIAMO CN(C(=O)[C@H]1CSC[NH2+]1)[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000159744541 441833214 /nfs/dbraw/zinc/83/32/14/441833214.db2.gz SQAQYZMUQGVMFH-DGCLKSJQSA-N 1 1 339.848 1.566 50 70 EDIAMO O=C1CCCN1c1ccc(C[N@H+]2CCCn3nc(CO)cc3C2)cc1 ZINC000216923873 241223829 /nfs/dbraw/zinc/22/38/29/241223829.db2.gz QMDOAESCLZYUKF-UHFFFAOYSA-N 1 1 340.427 1.908 50 70 EDIAMO O=C1CCCN1c1ccc(C[N@@H+]2CCCn3nc(CO)cc3C2)cc1 ZINC000216923873 241223831 /nfs/dbraw/zinc/22/38/31/241223831.db2.gz QMDOAESCLZYUKF-UHFFFAOYSA-N 1 1 340.427 1.908 50 70 EDIAMO CSCc1nc(CNC(=O)C[C@H]2CN(C)CC[N@H+]2C)cs1 ZINC000217743594 241272743 /nfs/dbraw/zinc/27/27/43/241272743.db2.gz QMLXRKWLOGKWKC-LBPRGKRZSA-N 1 1 328.507 1.258 50 70 EDIAMO CSCc1nc(CNC(=O)C[C@H]2C[N@H+](C)CCN2C)cs1 ZINC000217743594 241272745 /nfs/dbraw/zinc/27/27/45/241272745.db2.gz QMLXRKWLOGKWKC-LBPRGKRZSA-N 1 1 328.507 1.258 50 70 EDIAMO CSCc1nc(CNC(=O)C[C@H]2C[N@@H+](C)CCN2C)cs1 ZINC000217743594 241272750 /nfs/dbraw/zinc/27/27/50/241272750.db2.gz QMLXRKWLOGKWKC-LBPRGKRZSA-N 1 1 328.507 1.258 50 70 EDIAMO O[C@H]1CN(Cc2ccc3[nH]ccc3c2)CC[N@H+](C2CCOCC2)C1 ZINC000217195689 241242381 /nfs/dbraw/zinc/24/23/81/241242381.db2.gz QQLJSZQCQQQMFW-SFHVURJKSA-N 1 1 329.444 1.825 50 70 EDIAMO Cc1nc(CCN(C)C(=O)C[N@H+]2CC[C@@H](c3ccccc3)C2)no1 ZINC000218424569 241322272 /nfs/dbraw/zinc/32/22/72/241322272.db2.gz QYBGYOIRVSFKJF-MRXNPFEDSA-N 1 1 328.416 1.868 50 70 EDIAMO Cn1nccc1[C@H](O)c1cc2n(n1)CC[N@@H+](C1Cc3ccccc3C1)C2 ZINC000218367035 443057880 /nfs/dbraw/zinc/05/78/80/443057880.db2.gz IEJWKNCNHDUYSV-HXUWFJFHSA-N 1 1 349.438 1.681 50 70 EDIAMO Cn1nccc1[C@H](O)c1cc2n(n1)CC[N@H+](C1Cc3ccccc3C1)C2 ZINC000218367035 443057882 /nfs/dbraw/zinc/05/78/82/443057882.db2.gz IEJWKNCNHDUYSV-HXUWFJFHSA-N 1 1 349.438 1.681 50 70 EDIAMO CC[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)NCc1cnc2cnccn12 ZINC000217216006 535784681 /nfs/dbraw/zinc/78/46/81/535784681.db2.gz BDKKWGWDHNIGFM-QGZVFWFLSA-N 1 1 335.411 1.792 50 70 EDIAMO CC[N@H+]1Cc2ccccc2C[C@@H]1C(=O)NCc1cnc2cnccn12 ZINC000217216006 535784684 /nfs/dbraw/zinc/78/46/84/535784684.db2.gz BDKKWGWDHNIGFM-QGZVFWFLSA-N 1 1 335.411 1.792 50 70 EDIAMO CCn1cnnc1[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)NC[C@@H]2CCCO2)C1 ZINC000161416162 441996837 /nfs/dbraw/zinc/99/68/37/441996837.db2.gz CDWZQKNIVWNSOR-ZNMIVQPWSA-N 1 1 335.452 1.161 50 70 EDIAMO CCn1cnnc1[C@@H]1CCC[N@H+]([C@@H](C)C(=O)NC[C@@H]2CCCO2)C1 ZINC000161416162 441996845 /nfs/dbraw/zinc/99/68/45/441996845.db2.gz CDWZQKNIVWNSOR-ZNMIVQPWSA-N 1 1 335.452 1.161 50 70 EDIAMO Cc1nonc1CC(=O)N1CCC[N@H+](C2Cc3ccccc3C2)CC1 ZINC000217081500 241236805 /nfs/dbraw/zinc/23/68/05/241236805.db2.gz NXAPATZCQHJRET-UHFFFAOYSA-N 1 1 340.427 1.622 50 70 EDIAMO Cc1cccc([C@H](C(=O)NCCCn2ccccc2=O)[NH+](C)C)c1 ZINC000217518005 241255590 /nfs/dbraw/zinc/25/55/90/241255590.db2.gz IXCHNASGSXKCSR-GOSISDBHSA-N 1 1 327.428 1.966 50 70 EDIAMO CSc1ncc(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)cn1 ZINC000218171016 241303824 /nfs/dbraw/zinc/30/38/24/241303824.db2.gz HIPHWBZHSWWXKG-CYBMUJFWSA-N 1 1 336.461 1.383 50 70 EDIAMO Cc1ccccc1[C@@H](C(=O)N1CCC2(CCC(=O)N2)CC1)[NH+](C)C ZINC000217200105 485744416 /nfs/dbraw/zinc/74/44/16/485744416.db2.gz DUABOCISSTYKIA-KRWDZBQOSA-N 1 1 329.444 1.869 50 70 EDIAMO CN1CC[N@@H+](C)[C@@H](CC(=O)N2CCC(O)(c3ccc(F)cc3)CC2)C1 ZINC000216924400 241222775 /nfs/dbraw/zinc/22/27/75/241222775.db2.gz HUGQYCDMMCYQFW-KRWDZBQOSA-N 1 1 349.450 1.272 50 70 EDIAMO CN1CC[N@H+](C)C[C@@H]1CC(=O)N1CCC(O)(c2ccc(F)cc2)CC1 ZINC000216924400 241222780 /nfs/dbraw/zinc/22/27/80/241222780.db2.gz HUGQYCDMMCYQFW-KRWDZBQOSA-N 1 1 349.450 1.272 50 70 EDIAMO CN1CC[N@@H+](C)C[C@@H]1CC(=O)N1CCC(O)(c2ccc(F)cc2)CC1 ZINC000216924400 241222785 /nfs/dbraw/zinc/22/27/85/241222785.db2.gz HUGQYCDMMCYQFW-KRWDZBQOSA-N 1 1 349.450 1.272 50 70 EDIAMO Cc1ccnn1CCC(=O)N1CCC2(CC1)C[N@H+](C)CCCN2C ZINC000217733002 241272789 /nfs/dbraw/zinc/27/27/89/241272789.db2.gz RIDKPHPNRWPRFD-UHFFFAOYSA-N 1 1 333.480 1.210 50 70 EDIAMO Cc1ccnn1CCC(=O)N1CCC2(CC1)CN(C)CCC[N@@H+]2C ZINC000217733002 241272793 /nfs/dbraw/zinc/27/27/93/241272793.db2.gz RIDKPHPNRWPRFD-UHFFFAOYSA-N 1 1 333.480 1.210 50 70 EDIAMO Cc1ccnn1CCC(=O)N1CCC2(CC1)CN(C)CCC[N@H+]2C ZINC000217733002 241272796 /nfs/dbraw/zinc/27/27/96/241272796.db2.gz RIDKPHPNRWPRFD-UHFFFAOYSA-N 1 1 333.480 1.210 50 70 EDIAMO O=C(CC[N@H+]1CCn2nc(CO)cc2C1)N1CCc2ccccc2C1 ZINC000217047000 241234081 /nfs/dbraw/zinc/23/40/81/241234081.db2.gz FIONJOGMWXCQQM-UHFFFAOYSA-N 1 1 340.427 1.166 50 70 EDIAMO O=C(CC[N@@H+]1CCn2nc(CO)cc2C1)N1CCc2ccccc2C1 ZINC000217047000 241234084 /nfs/dbraw/zinc/23/40/84/241234084.db2.gz FIONJOGMWXCQQM-UHFFFAOYSA-N 1 1 340.427 1.166 50 70 EDIAMO OCc1cc2n(n1)CC[N@H+](CCc1nc3cc(Cl)ccc3[nH]1)C2 ZINC000217140760 241239501 /nfs/dbraw/zinc/23/95/01/241239501.db2.gz KJQLUVRLAYDCCJ-UHFFFAOYSA-N 1 1 331.807 1.963 50 70 EDIAMO OCc1cc2n(n1)CC[N@@H+](CCc1nc3cc(Cl)ccc3[nH]1)C2 ZINC000217140760 241239503 /nfs/dbraw/zinc/23/95/03/241239503.db2.gz KJQLUVRLAYDCCJ-UHFFFAOYSA-N 1 1 331.807 1.963 50 70 EDIAMO Cn1nccc1[C@H](O)c1cc2n(n1)CC[N@@H+](CCc1ccccc1)C2 ZINC000218486957 241325858 /nfs/dbraw/zinc/32/58/58/241325858.db2.gz RTAMSSFOLPYHTG-LJQANCHMSA-N 1 1 337.427 1.757 50 70 EDIAMO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1nc2ccc(Cl)cc2[nH]1 ZINC000218312680 241313821 /nfs/dbraw/zinc/31/38/21/241313821.db2.gz MRDXQHQZDGTPLU-ITDAGMBRSA-N 1 1 348.834 1.593 50 70 EDIAMO Cn1ccnc1[C@@H](O)c1cc2n(n1)CC[N@@H+](CCc1ccccc1)C2 ZINC000218571026 241333282 /nfs/dbraw/zinc/33/32/82/241333282.db2.gz LSBYPTIUWXUYAT-SFHVURJKSA-N 1 1 337.427 1.757 50 70 EDIAMO CS(=O)(=O)NCC[C@H]1CCCC[N@@H+]1Cc1cc(C(N)=O)cs1 ZINC000159453018 533400896 /nfs/dbraw/zinc/40/08/96/533400896.db2.gz LZAIHCADMLZEMA-GFCCVEGCSA-N 1 1 345.490 1.141 50 70 EDIAMO CS(=O)(=O)NCC[C@H]1CCCC[N@H+]1Cc1cc(C(N)=O)cs1 ZINC000159453018 533400898 /nfs/dbraw/zinc/40/08/98/533400898.db2.gz LZAIHCADMLZEMA-GFCCVEGCSA-N 1 1 345.490 1.141 50 70 EDIAMO COCC[N@H+]1CC[C@@H](CN(C)C(=O)c2cc(C(C)C)nc(N)n2)C1 ZINC000217351778 285053301 /nfs/dbraw/zinc/05/33/01/285053301.db2.gz GOVNSTBFDXXECW-ZDUSSCGKSA-N 1 1 335.452 1.223 50 70 EDIAMO OC[C@H](O)c1cc2n(n1)CCC[N@@H+](CCn1cnc3ccccc31)C2 ZINC000217576383 443057404 /nfs/dbraw/zinc/05/74/04/443057404.db2.gz VOQHYBZXXDECBI-SFHVURJKSA-N 1 1 341.415 1.164 50 70 EDIAMO O=C(CCn1cncn1)N1C[C@@H]2CC[C@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000217187950 241241469 /nfs/dbraw/zinc/24/14/69/241241469.db2.gz NBHXSHVBBRCPQS-MSOLQXFVSA-N 1 1 339.443 1.791 50 70 EDIAMO COCc1cc(CNC(=O)[C@H](c2ccc3c(c2)OCO3)[NH+](C)C)[nH]n1 ZINC000218191793 241304165 /nfs/dbraw/zinc/30/41/65/241304165.db2.gz FHOYIWKNORBYIE-INIZCTEOSA-N 1 1 346.387 1.204 50 70 EDIAMO O[C@H]1CN(c2cnc3ccccc3n2)CC[N@H+](C2CCOCC2)C1 ZINC000217781301 241274995 /nfs/dbraw/zinc/27/49/95/241274995.db2.gz OPCCATZZUYGYKA-OAHLLOKOSA-N 1 1 328.416 1.292 50 70 EDIAMO CCc1[nH+]ccn1CCC(=O)N1CCCO[C@H](Cn2cccn2)C1 ZINC000217537003 241256897 /nfs/dbraw/zinc/25/68/97/241256897.db2.gz YPHPKGLAGWGNID-HNNXBMFYSA-N 1 1 331.420 1.350 50 70 EDIAMO Cn1cnc2cc(C(=O)N3C[C@H]4CC[C@@H]3C[N@@H+](C)C4)ccc2c1=O ZINC000217748325 279388421 /nfs/dbraw/zinc/38/84/21/279388421.db2.gz SYAYZSVNTVBFEC-GXTWGEPZSA-N 1 1 326.400 1.100 50 70 EDIAMO O=C(CC[N@@H+]1CCCn2nc(CO)cc2C1)NC1CCCCCC1 ZINC000217653853 241264971 /nfs/dbraw/zinc/26/49/71/241264971.db2.gz WYQNLSVQDLRDBT-UHFFFAOYSA-N 1 1 334.464 1.810 50 70 EDIAMO OC[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cccc3cc[nH]c31)C2 ZINC000216980855 241231138 /nfs/dbraw/zinc/23/11/38/241231138.db2.gz DZRXSZYMRGLKML-KRWDZBQOSA-N 1 1 326.400 1.796 50 70 EDIAMO COCCN1CC[C@@]2(C[N@@H+](CCCCF)CCN2C)CCC1=O ZINC000216847763 485728925 /nfs/dbraw/zinc/72/89/25/485728925.db2.gz BVQVOWFOAYZANG-QGZVFWFLSA-N 1 1 329.460 1.381 50 70 EDIAMO COCCN1CC[C@@]2(CN(CCCCF)CC[N@@H+]2C)CCC1=O ZINC000216847763 485728933 /nfs/dbraw/zinc/72/89/33/485728933.db2.gz BVQVOWFOAYZANG-QGZVFWFLSA-N 1 1 329.460 1.381 50 70 EDIAMO COCCN1CC[C@@]2(CN(CCCCF)CC[N@H+]2C)CCC1=O ZINC000216847763 485728941 /nfs/dbraw/zinc/72/89/41/485728941.db2.gz BVQVOWFOAYZANG-QGZVFWFLSA-N 1 1 329.460 1.381 50 70 EDIAMO O[C@H]1CN(Cc2cccc3cc[nH]c32)CC[N@H+](C2CCOCC2)C1 ZINC000217152082 241238849 /nfs/dbraw/zinc/23/88/49/241238849.db2.gz IENPPZANJIUVEB-SFHVURJKSA-N 1 1 329.444 1.825 50 70 EDIAMO O[C@@H]1CN(C2CCOCC2)CC[N@H+](Cc2cccc3cc[nH]c32)C1 ZINC000217152082 241238854 /nfs/dbraw/zinc/23/88/54/241238854.db2.gz IENPPZANJIUVEB-SFHVURJKSA-N 1 1 329.444 1.825 50 70 EDIAMO O[C@@H]1CN(C2CCOCC2)CC[N@@H+](Cc2cccc3cc[nH]c32)C1 ZINC000217152082 241238858 /nfs/dbraw/zinc/23/88/58/241238858.db2.gz IENPPZANJIUVEB-SFHVURJKSA-N 1 1 329.444 1.825 50 70 EDIAMO Cn1ccnc1[C@H](O)c1cc2n(n1)CC[N@@H+](CCc1ccccc1)C2 ZINC000218571104 241333418 /nfs/dbraw/zinc/33/34/18/241333418.db2.gz LSBYPTIUWXUYAT-GOSISDBHSA-N 1 1 337.427 1.757 50 70 EDIAMO CCn1cnnc1[C@H]1CCC[N@H+](CC(=O)NCc2ccc(F)cc2)C1 ZINC000161341532 441986835 /nfs/dbraw/zinc/98/68/35/441986835.db2.gz NGNVBLDREFZBKV-HNNXBMFYSA-N 1 1 345.422 1.933 50 70 EDIAMO CCn1cnnc1[C@H]1CCC[N@@H+](CC(=O)NCc2ccc(F)cc2)C1 ZINC000161341532 441986843 /nfs/dbraw/zinc/98/68/43/441986843.db2.gz NGNVBLDREFZBKV-HNNXBMFYSA-N 1 1 345.422 1.933 50 70 EDIAMO C[NH+]1CCN(C(=O)N[C@@H]2COCC[C@@H]2Oc2cccc(F)c2)CC1 ZINC000218078852 241295967 /nfs/dbraw/zinc/29/59/67/241295967.db2.gz ZJHUTWQZOFNEPT-CVEARBPZSA-N 1 1 337.395 1.319 50 70 EDIAMO Cn1ccnc1[C@H](O)c1cc2n(n1)CC[N@@H+](CCCc1ccco1)C2 ZINC000218348138 241316100 /nfs/dbraw/zinc/31/61/00/241316100.db2.gz BJZKKGHIEWOATJ-QGZVFWFLSA-N 1 1 341.415 1.740 50 70 EDIAMO CN(C(=O)[C@@H]1CSC[NH2+]1)[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000159744279 441834269 /nfs/dbraw/zinc/83/42/69/441834269.db2.gz SQAQYZMUQGVMFH-WCQYABFASA-N 1 1 339.848 1.566 50 70 EDIAMO CC(=O)N1CCC([N@H+]2CCN(Cc3ccsc3)C[C@@H](O)C2)CC1 ZINC000217508147 241254275 /nfs/dbraw/zinc/25/42/75/241254275.db2.gz BYWOFGUBGRFLGG-QGZVFWFLSA-N 1 1 337.489 1.238 50 70 EDIAMO CCNc1nc(C)c(C(=O)N2CC[NH+](C3CCOCC3)CC2)s1 ZINC000218042133 241294233 /nfs/dbraw/zinc/29/42/33/241294233.db2.gz VFIVLMGXMROQDL-UHFFFAOYSA-N 1 1 338.477 1.820 50 70 EDIAMO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(C)cc(C)n(CCOC)c1=O ZINC000218541317 241331221 /nfs/dbraw/zinc/33/12/21/241331221.db2.gz CHNHNZHNXNXGBF-HNNXBMFYSA-N 1 1 335.448 1.326 50 70 EDIAMO C[NH+]1CCN(C(=O)N2CCC[C@@H](Cc3nc(C4CC4)no3)C2)CC1 ZINC000217818760 536404530 /nfs/dbraw/zinc/40/45/30/536404530.db2.gz KKMJSOGENKSQBC-ZDUSSCGKSA-N 1 1 333.436 1.569 50 70 EDIAMO O=C(C[N@H+]1CC[C@H](c2ccccc2)C1)NCc1cnn2cccnc12 ZINC000217175030 241237671 /nfs/dbraw/zinc/23/76/71/241237671.db2.gz HDTYDBNYVRKPOV-INIZCTEOSA-N 1 1 335.411 1.835 50 70 EDIAMO O[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000217475830 241252729 /nfs/dbraw/zinc/25/27/29/241252729.db2.gz BZTIQVKOXJXYNA-RUYXUALKSA-N 1 1 346.471 1.600 50 70 EDIAMO Cc1ccccc1[C@H](C(=O)NCCSc1nncn1C)[NH+](C)C ZINC000217162026 241238532 /nfs/dbraw/zinc/23/85/32/241238532.db2.gz CJTIOCRRMFVTHM-CQSZACIVSA-N 1 1 333.461 1.635 50 70 EDIAMO C[N@H+]1CCCNC(=O)C12CCN(C(=O)c1ccc(Cl)s1)CC2 ZINC000217706227 241271211 /nfs/dbraw/zinc/27/12/11/241271211.db2.gz FYNCYDVKDFIMPN-UHFFFAOYSA-N 1 1 341.864 1.828 50 70 EDIAMO Cc1ncsc1CCN(C)C(=O)CC[C@@H](C)N1CC[NH+](C)CC1 ZINC000218524373 241328926 /nfs/dbraw/zinc/32/89/26/241328926.db2.gz NLYXWVRQOKHOSU-CQSZACIVSA-N 1 1 338.521 1.869 50 70 EDIAMO Cc1ccc(O)c(C[N@H+]2CCCC[C@H]2CCNS(C)(=O)=O)n1 ZINC000159390509 206242833 /nfs/dbraw/zinc/24/28/33/206242833.db2.gz FPKJXZZWZMDKFJ-ZDUSSCGKSA-N 1 1 327.450 1.389 50 70 EDIAMO O=C(NCCc1noc(CO)n1)[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000217620770 443057444 /nfs/dbraw/zinc/05/74/44/443057444.db2.gz KIBPLUKCNGXKJE-OAHLLOKOSA-N 1 1 344.415 1.275 50 70 EDIAMO CSc1ncc(C(=O)N[C@@H]2CCC[N@H+](Cc3cccnc3)C2)cn1 ZINC000218056548 241294689 /nfs/dbraw/zinc/29/46/89/241294689.db2.gz IJNGMPKIXQHAFN-OAHLLOKOSA-N 1 1 343.456 1.988 50 70 EDIAMO CSc1ncc(C(=O)N[C@@H]2CCC[N@@H+](Cc3cccnc3)C2)cn1 ZINC000218056548 241294694 /nfs/dbraw/zinc/29/46/94/241294694.db2.gz IJNGMPKIXQHAFN-OAHLLOKOSA-N 1 1 343.456 1.988 50 70 EDIAMO Cc1nc(CCN(C)C(=O)C[N@H+]2CC[C@H](c3ccccc3)C2)no1 ZINC000218424648 241322155 /nfs/dbraw/zinc/32/21/55/241322155.db2.gz QYBGYOIRVSFKJF-INIZCTEOSA-N 1 1 328.416 1.868 50 70 EDIAMO O=C(COc1cccnc1)N1CCCC[C@@H]1CC[NH+]1CCOCC1 ZINC000218554133 241331243 /nfs/dbraw/zinc/33/12/43/241331243.db2.gz WWUVTEPUMJZUTA-MRXNPFEDSA-N 1 1 333.432 1.564 50 70 EDIAMO COCC[N@H+]1CC[C@H](CN(C)C(=O)c2cc(C(C)C)nc(N)n2)C1 ZINC000217351863 285056875 /nfs/dbraw/zinc/05/68/75/285056875.db2.gz GOVNSTBFDXXECW-CYBMUJFWSA-N 1 1 335.452 1.223 50 70 EDIAMO OC[C@@H](O)c1cc2n(n1)CCC[N@@H+](CCn1cnc3ccccc31)C2 ZINC000217576295 443057543 /nfs/dbraw/zinc/05/75/43/443057543.db2.gz VOQHYBZXXDECBI-GOSISDBHSA-N 1 1 341.415 1.164 50 70 EDIAMO C[C@@H]1C[N@@H+](C2CCN(C(=O)c3[nH]nc(N)c3Cl)CC2)C[C@H](C)O1 ZINC000216973807 241231264 /nfs/dbraw/zinc/23/12/64/241231264.db2.gz XKUGKGCSWRUOGT-AOOOYVTPSA-N 1 1 341.843 1.359 50 70 EDIAMO Cc1[nH+]c(N2CCCC2)nc(N2CCCn3nc(CO)cc3C2)c1C ZINC000217376531 241247292 /nfs/dbraw/zinc/24/72/92/241247292.db2.gz UYDHHKQELQLWRA-UHFFFAOYSA-N 1 1 342.447 1.793 50 70 EDIAMO O[C@H]1CN(Cc2ccc3c(c2)OCO3)CCN(c2cc[nH+]cc2)C1 ZINC000217460148 241250321 /nfs/dbraw/zinc/25/03/21/241250321.db2.gz FWTSDROFUYBGQU-INIZCTEOSA-N 1 1 327.384 1.493 50 70 EDIAMO O=C(C[N@H+]1CCC[C@@H](O)C1)NCc1cnn(-c2cccc(F)c2)c1 ZINC000217052448 241232545 /nfs/dbraw/zinc/23/25/45/241232545.db2.gz JDENFVPHPGGYAZ-MRXNPFEDSA-N 1 1 332.379 1.084 50 70 EDIAMO O=C(C[N@@H+]1CCC[C@@H](O)C1)NCc1cnn(-c2cccc(F)c2)c1 ZINC000217052448 241232554 /nfs/dbraw/zinc/23/25/54/241232554.db2.gz JDENFVPHPGGYAZ-MRXNPFEDSA-N 1 1 332.379 1.084 50 70 EDIAMO Cc1nnc([C@@H]2CCC[N@@H+](Cc3cnc(N4CCOCC4)s3)C2)[nH]1 ZINC000217696008 241270415 /nfs/dbraw/zinc/27/04/15/241270415.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 1 1 348.476 1.786 50 70 EDIAMO Cc1n[nH]c([C@@H]2CCC[N@H+](Cc3cnc(N4CCOCC4)s3)C2)n1 ZINC000217696008 241270427 /nfs/dbraw/zinc/27/04/27/241270427.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 1 1 348.476 1.786 50 70 EDIAMO Cc1n[nH]c([C@@H]2CCC[N@@H+](Cc3cnc(N4CCOCC4)s3)C2)n1 ZINC000217696008 241270434 /nfs/dbraw/zinc/27/04/34/241270434.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 1 1 348.476 1.786 50 70 EDIAMO Cc1nc([C@@H]2CCC[N@H+](Cc3cnc(N4CCOCC4)s3)C2)n[nH]1 ZINC000217696008 241270441 /nfs/dbraw/zinc/27/04/41/241270441.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 1 1 348.476 1.786 50 70 EDIAMO Cc1nc([C@@H]2CCC[N@@H+](Cc3cnc(N4CCOCC4)s3)C2)n[nH]1 ZINC000217696008 241270446 /nfs/dbraw/zinc/27/04/46/241270446.db2.gz MTYSXQISVQDYAJ-CYBMUJFWSA-N 1 1 348.476 1.786 50 70 EDIAMO O=C(C[N@H+]1CC[C@@H](c2ccccc2)C1)NCc1cnn2cccnc12 ZINC000217175021 241238040 /nfs/dbraw/zinc/23/80/40/241238040.db2.gz HDTYDBNYVRKPOV-MRXNPFEDSA-N 1 1 335.411 1.835 50 70 EDIAMO NC(=O)c1ccc(-c2nc3c([nH]2)C[N@H+](Cc2cncnc2)CC3)cc1 ZINC000218146443 241302071 /nfs/dbraw/zinc/30/20/71/241302071.db2.gz UZKZVKPZZULIAF-UHFFFAOYSA-N 1 1 334.383 1.524 50 70 EDIAMO NC(=O)c1ccc(-c2nc3c([nH]2)C[N@@H+](Cc2cncnc2)CC3)cc1 ZINC000218146443 241302075 /nfs/dbraw/zinc/30/20/75/241302075.db2.gz UZKZVKPZZULIAF-UHFFFAOYSA-N 1 1 334.383 1.524 50 70 EDIAMO O=C(C[C@H]1C[N@H+](Cc2ccccc2)CCO1)NCCc1cn[nH]c1 ZINC000218646509 241336427 /nfs/dbraw/zinc/33/64/27/241336427.db2.gz HNYKVBDHOHAJTQ-KRWDZBQOSA-N 1 1 328.416 1.360 50 70 EDIAMO O=C(C[C@H]1C[N@@H+](Cc2ccccc2)CCO1)NCCc1cn[nH]c1 ZINC000218646509 241336433 /nfs/dbraw/zinc/33/64/33/241336433.db2.gz HNYKVBDHOHAJTQ-KRWDZBQOSA-N 1 1 328.416 1.360 50 70 EDIAMO Cn1nccc1[C@@H](O)c1cc2n(n1)CC[N@@H+](C1Cc3ccccc3C1)C2 ZINC000218366988 241317642 /nfs/dbraw/zinc/31/76/42/241317642.db2.gz IEJWKNCNHDUYSV-FQEVSTJZSA-N 1 1 349.438 1.681 50 70 EDIAMO Cn1nccc1[C@@H](O)c1cc2n(n1)CC[N@H+](C1Cc3ccccc3C1)C2 ZINC000218366988 241317647 /nfs/dbraw/zinc/31/76/47/241317647.db2.gz IEJWKNCNHDUYSV-FQEVSTJZSA-N 1 1 349.438 1.681 50 70 EDIAMO Cc1ccc2[nH]c(CC[N@@H+]3CCn4nc([C@H](O)CO)cc4C3)nc2c1 ZINC000217494397 241253243 /nfs/dbraw/zinc/25/32/43/241253243.db2.gz FRJIUOYFLGFJEE-QGZVFWFLSA-N 1 1 341.415 1.152 50 70 EDIAMO Cc1ccc2[nH]c(CC[N@H+]3CCn4nc([C@H](O)CO)cc4C3)nc2c1 ZINC000217494397 241253246 /nfs/dbraw/zinc/25/32/46/241253246.db2.gz FRJIUOYFLGFJEE-QGZVFWFLSA-N 1 1 341.415 1.152 50 70 EDIAMO Cc1ccc2nc(CC[N@@H+]3CCn4nc([C@H](O)CO)cc4C3)[nH]c2c1 ZINC000217494397 241253251 /nfs/dbraw/zinc/25/32/51/241253251.db2.gz FRJIUOYFLGFJEE-QGZVFWFLSA-N 1 1 341.415 1.152 50 70 EDIAMO Cc1ccc2nc(CC[N@H+]3CCn4nc([C@H](O)CO)cc4C3)[nH]c2c1 ZINC000217494397 241253254 /nfs/dbraw/zinc/25/32/54/241253254.db2.gz FRJIUOYFLGFJEE-QGZVFWFLSA-N 1 1 341.415 1.152 50 70 EDIAMO Cn1nccc1[C@@H](O)c1cc2n(n1)CC[N@@H+](CCc1ccccc1)C2 ZINC000218486879 241326693 /nfs/dbraw/zinc/32/66/93/241326693.db2.gz RTAMSSFOLPYHTG-IBGZPJMESA-N 1 1 337.427 1.757 50 70 EDIAMO CCc1[nH+]ccn1CCC(=O)N1CCOc2ccc(CO)cc2C1 ZINC000217212114 241242091 /nfs/dbraw/zinc/24/20/91/241242091.db2.gz QCYNLOGUTIVPGX-UHFFFAOYSA-N 1 1 329.400 1.749 50 70 EDIAMO Cc1cc(C(=O)N2CCC[N@H+](Cc3cccnc3)CC2)cc(=O)[nH]1 ZINC000217813946 241276927 /nfs/dbraw/zinc/27/69/27/241276927.db2.gz ALCUYPPELIRDOO-UHFFFAOYSA-N 1 1 326.400 1.426 50 70 EDIAMO Cc1cc(C(=O)N2CCC[N@@H+](Cc3cccnc3)CC2)cc(=O)[nH]1 ZINC000217813946 241276931 /nfs/dbraw/zinc/27/69/31/241276931.db2.gz ALCUYPPELIRDOO-UHFFFAOYSA-N 1 1 326.400 1.426 50 70 EDIAMO C[NH+]1CCN(C(=O)N2CCC[C@H](Cc3nc(C4CC4)no3)C2)CC1 ZINC000217818699 536404950 /nfs/dbraw/zinc/40/49/50/536404950.db2.gz KKMJSOGENKSQBC-CYBMUJFWSA-N 1 1 333.436 1.569 50 70 EDIAMO C[N@H+](CCO)CC(=O)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218277078 241310916 /nfs/dbraw/zinc/31/09/16/241310916.db2.gz ZAXKVOAUXPTPPH-KJXMEXGPSA-N 1 1 343.427 1.087 50 70 EDIAMO C[N@@H+](CCO)CC(=O)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218277078 241310920 /nfs/dbraw/zinc/31/09/20/241310920.db2.gz ZAXKVOAUXPTPPH-KJXMEXGPSA-N 1 1 343.427 1.087 50 70 EDIAMO Cn1nccc1[C@H](O)c1cc2n(n1)CC[N@@H+](CCCc1ccco1)C2 ZINC000218699247 241338670 /nfs/dbraw/zinc/33/86/70/241338670.db2.gz ZKMDWDJTMATNMP-GOSISDBHSA-N 1 1 341.415 1.740 50 70 EDIAMO CS(=O)(=O)NCC[C@@H]1CCCC[N@@H+]1Cc1cc(C(N)=O)cs1 ZINC000159452889 533401678 /nfs/dbraw/zinc/40/16/78/533401678.db2.gz LZAIHCADMLZEMA-LBPRGKRZSA-N 1 1 345.490 1.141 50 70 EDIAMO CS(=O)(=O)NCC[C@@H]1CCCC[N@H+]1Cc1cc(C(N)=O)cs1 ZINC000159452889 533401681 /nfs/dbraw/zinc/40/16/81/533401681.db2.gz LZAIHCADMLZEMA-LBPRGKRZSA-N 1 1 345.490 1.141 50 70 EDIAMO C[N@H+]1CCN(Cc2ccc(OCC(=O)NC(C)(C)C)cc2)C[C@@H]1CO ZINC000216964074 241229249 /nfs/dbraw/zinc/22/92/49/241229249.db2.gz UJSNTWGSNYZAMI-MRXNPFEDSA-N 1 1 349.475 1.088 50 70 EDIAMO CN1CC[N@H+](Cc2ccc(OCC(=O)NC(C)(C)C)cc2)C[C@@H]1CO ZINC000216964074 241229261 /nfs/dbraw/zinc/22/92/61/241229261.db2.gz UJSNTWGSNYZAMI-MRXNPFEDSA-N 1 1 349.475 1.088 50 70 EDIAMO CN1CC[N@@H+](Cc2ccc(OCC(=O)NC(C)(C)C)cc2)C[C@@H]1CO ZINC000216964074 241229269 /nfs/dbraw/zinc/22/92/69/241229269.db2.gz UJSNTWGSNYZAMI-MRXNPFEDSA-N 1 1 349.475 1.088 50 70 EDIAMO CCOc1cc(CN2CC[N@@H+](C)[C@@H](CO)C2)c(Cl)cc1OC ZINC000217134681 241235145 /nfs/dbraw/zinc/23/51/45/241235145.db2.gz JUDDLRVKSIXXRE-CYBMUJFWSA-N 1 1 328.840 1.856 50 70 EDIAMO COc1cc(Cl)cc(CN2CCN3CC[N@@H+](C)C[C@@H]3C2)c1OC ZINC000216920174 241224121 /nfs/dbraw/zinc/22/41/21/241224121.db2.gz HUQXBGAUQOLQDS-OAHLLOKOSA-N 1 1 339.867 1.789 50 70 EDIAMO Cc1cccc([C@@H](C(=O)NCCCn2ccccc2=O)[NH+](C)C)c1 ZINC000217517919 241254719 /nfs/dbraw/zinc/25/47/19/241254719.db2.gz IXCHNASGSXKCSR-SFHVURJKSA-N 1 1 327.428 1.966 50 70 EDIAMO Cn1nccc1[C@@H](O)c1cc2n(n1)CC[N@@H+](CCCc1ccco1)C2 ZINC000218699169 241339858 /nfs/dbraw/zinc/33/98/58/241339858.db2.gz ZKMDWDJTMATNMP-SFHVURJKSA-N 1 1 341.415 1.740 50 70 EDIAMO CC[N@H+]1Cc2ccccc2C[C@H]1C(=O)N1CCC(n2cnnc2)CC1 ZINC000217915838 276254364 /nfs/dbraw/zinc/25/43/64/276254364.db2.gz LYDGKTRXPNZIIG-SFHVURJKSA-N 1 1 339.443 1.888 50 70 EDIAMO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)NCc2ccc(F)cc2)C1 ZINC000161341433 441987946 /nfs/dbraw/zinc/98/79/46/441987946.db2.gz NGNVBLDREFZBKV-OAHLLOKOSA-N 1 1 345.422 1.933 50 70 EDIAMO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)NCc2ccc(F)cc2)C1 ZINC000161341433 441987953 /nfs/dbraw/zinc/98/79/53/441987953.db2.gz NGNVBLDREFZBKV-OAHLLOKOSA-N 1 1 345.422 1.933 50 70 EDIAMO Cn1ccnc1[C@@H](O)c1cc2n(n1)CC[N@@H+](CCCc1ccco1)C2 ZINC000218348061 241315732 /nfs/dbraw/zinc/31/57/32/241315732.db2.gz BJZKKGHIEWOATJ-KRWDZBQOSA-N 1 1 341.415 1.740 50 70 EDIAMO CSc1ccccc1C(=O)N1CCC2(CC1)C(=O)NCCC[N@@H+]2C ZINC000217877585 241281302 /nfs/dbraw/zinc/28/13/02/241281302.db2.gz VWSJWILFBKQIGY-UHFFFAOYSA-N 1 1 347.484 1.835 50 70 EDIAMO O=C(NCCC[NH+]1CCOCC1)c1cnc2ccc(F)cc2c1O ZINC000218279660 241311096 /nfs/dbraw/zinc/31/10/96/241311096.db2.gz MNWBGFDLBRRJQY-UHFFFAOYSA-N 1 1 333.363 1.532 50 70 EDIAMO NC(=O)c1ccc(-c2nc3c([nH]2)C[N@@H+](C[C@@H]2CCOC2)CC3)cc1 ZINC000218739638 241342232 /nfs/dbraw/zinc/34/22/32/241342232.db2.gz ZNQMEXZFGGKAFA-LBPRGKRZSA-N 1 1 326.400 1.570 50 70 EDIAMO Nc1n[nH]c(C(=O)N2CCC[N@H+](Cc3cccnc3)CC2)c1Cl ZINC000217214226 241241328 /nfs/dbraw/zinc/24/13/28/241241328.db2.gz KAXSMIRJJKHDOC-UHFFFAOYSA-N 1 1 334.811 1.388 50 70 EDIAMO Nc1n[nH]c(C(=O)N2CCC[N@@H+](Cc3cccnc3)CC2)c1Cl ZINC000217214226 241241334 /nfs/dbraw/zinc/24/13/34/241241334.db2.gz KAXSMIRJJKHDOC-UHFFFAOYSA-N 1 1 334.811 1.388 50 70 EDIAMO CC[N@H+]1Cc2ccccc2C[C@@H]1C(=O)N1CCC(n2cnnc2)CC1 ZINC000217915762 443057240 /nfs/dbraw/zinc/05/72/40/443057240.db2.gz LYDGKTRXPNZIIG-GOSISDBHSA-N 1 1 339.443 1.888 50 70 EDIAMO OC[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cccc3cc[nH]c31)C2 ZINC000216980839 241229175 /nfs/dbraw/zinc/22/91/75/241229175.db2.gz DZRXSZYMRGLKML-QGZVFWFLSA-N 1 1 326.400 1.796 50 70 EDIAMO Cc1ccccc1[C@H](C(=O)N1CCC2(CCC(=O)N2)CC1)[NH+](C)C ZINC000217200111 302170243 /nfs/dbraw/zinc/17/02/43/302170243.db2.gz DUABOCISSTYKIA-QGZVFWFLSA-N 1 1 329.444 1.869 50 70 EDIAMO