smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([C@@H]2CCCC[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)no1 ZINC000216124034 241165733 /nfs/dbraw/zinc/16/57/33/241165733.db2.gz FXCTXJIOBNLEIK-FQEVSTJZSA-N 1 2 347.418 4.842 50 30 EJEALO Cc1cc([C@@H]2CCCC[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)no1 ZINC000216124034 241165741 /nfs/dbraw/zinc/16/57/41/241165741.db2.gz FXCTXJIOBNLEIK-FQEVSTJZSA-N 1 2 347.418 4.842 50 30 EJEALO Cc1nc(C[NH2+][C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)oc1C ZINC000328587207 258046150 /nfs/dbraw/zinc/04/61/50/258046150.db2.gz HMGKDIBAMYUAFB-HNNXBMFYSA-N 1 2 331.419 4.681 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000000520280 564020987 /nfs/dbraw/zinc/02/09/87/564020987.db2.gz VCPMKLQPBNJTNG-UHFFFAOYSA-N 1 2 348.233 4.847 50 30 EJEALO Cc1ccc([N+](=O)[O-])cc1[NH+]=C/C=C1/N(C)c2ccccc2C1(C)C ZINC000252592245 564120972 /nfs/dbraw/zinc/12/09/72/564120972.db2.gz BEAQFEMKEUFOIU-AFZOMRFVSA-N 1 2 335.407 4.917 50 30 EJEALO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(F)c1 ZINC000057604263 564155117 /nfs/dbraw/zinc/15/51/17/564155117.db2.gz IJFMHFCIEVICPI-QGZVFWFLSA-N 1 2 337.423 4.644 50 30 EJEALO N#Cc1ccc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(F)c1 ZINC000057604263 564155118 /nfs/dbraw/zinc/15/51/18/564155118.db2.gz IJFMHFCIEVICPI-QGZVFWFLSA-N 1 2 337.423 4.644 50 30 EJEALO COc1ccc(C[NH+]=C2Nc3ccccc3NC23CCCCC3)cc1 ZINC000046152931 213787512 /nfs/dbraw/zinc/78/75/12/213787512.db2.gz HOJKEJXWIRFDPU-UHFFFAOYSA-N 1 2 335.451 4.834 50 30 biogenic EJEALO C[C@H]([NH2+]Cc1ncc(C2CC2)o1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587211 258046287 /nfs/dbraw/zinc/04/62/87/258046287.db2.gz HOWKEOQIDNXFKZ-HNNXBMFYSA-N 1 2 343.430 4.941 50 30 EJEALO CCCN(CCC)c1ccc(C=[NH+]Nc2nncc3ccccc32)cc1 ZINC000004063537 521650183 /nfs/dbraw/zinc/65/01/83/521650183.db2.gz IDAKWGIMQOCBRM-PXLXIMEGSA-N 1 2 347.466 4.702 50 30 EJEALO Cc1cccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)c1 ZINC000005692807 524153909 /nfs/dbraw/zinc/15/39/09/524153909.db2.gz MLJROVCBLVCPBL-IZZDOVSWSA-N 1 2 336.460 4.605 50 30 EJEALO C=CCN(Cc1cn2cccc(C)c2[nH+]1)Cc1ccc(Cl)s1 ZINC000032751341 563724435 /nfs/dbraw/zinc/72/44/35/563724435.db2.gz WMYWRFLZFMSNOR-UHFFFAOYSA-N 1 2 331.872 4.546 50 30 EJEALO CCCCOc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1 ZINC000044842988 564027412 /nfs/dbraw/zinc/02/74/12/564027412.db2.gz BOIRLOXRCJLVMH-CCEZHUSRSA-N 1 2 338.451 4.740 50 30 EJEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2CCCC)c1O ZINC000013661564 564073973 /nfs/dbraw/zinc/07/39/73/564073973.db2.gz ZXUHWYXRMLMBNV-UHFFFAOYSA-N 1 2 335.451 4.883 50 30 EJEALO C=C1CCc2ccccc2N1C1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000000399767 564074575 /nfs/dbraw/zinc/07/45/75/564074575.db2.gz IAIVJFMCQHJTGQ-UHFFFAOYSA-N 1 2 334.463 4.631 50 30 EJEALO C[C@H](c1nc2ccccc2s1)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000058434129 564159159 /nfs/dbraw/zinc/15/91/59/564159159.db2.gz QCHFTTPXPYRVJD-CQSZACIVSA-N 1 2 346.459 4.614 50 30 EJEALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)Cc1cn2ccccc2c1C#N ZINC000058434129 564159160 /nfs/dbraw/zinc/15/91/60/564159160.db2.gz QCHFTTPXPYRVJD-CQSZACIVSA-N 1 2 346.459 4.614 50 30 EJEALO C/[NH+]=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl ZINC000100922859 219111937 /nfs/dbraw/zinc/11/19/37/219111937.db2.gz RYRYVAGYAXWNMO-KEBDBYFISA-N 1 2 330.218 4.895 50 30 EJEALO N#Cc1ccccc1C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000022064162 202078298 /nfs/dbraw/zinc/07/82/98/202078298.db2.gz CZEUNSAKBRGIGG-IBGZPJMESA-N 1 2 336.485 4.829 50 30 EJEALO N#Cc1ccccc1C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000022064162 202078301 /nfs/dbraw/zinc/07/83/01/202078301.db2.gz CZEUNSAKBRGIGG-IBGZPJMESA-N 1 2 336.485 4.829 50 30 EJEALO CC(C)c1noc(C[NH2+][C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)n1 ZINC000328587308 258045913 /nfs/dbraw/zinc/04/59/13/258045913.db2.gz ZEEHWCLPXLJKSQ-OAHLLOKOSA-N 1 2 346.434 4.582 50 30 EJEALO C[C@@H]([NH2+]Cc1ncc(C2CC2)o1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587212 258046134 /nfs/dbraw/zinc/04/61/34/258046134.db2.gz HOWKEOQIDNXFKZ-OAHLLOKOSA-N 1 2 343.430 4.941 50 30 EJEALO C=CCOc1c(Cl)cc(CNc2ccc([NH+](C)C)cc2)cc1OC ZINC000004649739 519005758 /nfs/dbraw/zinc/00/57/58/519005758.db2.gz VYCYWJUKSYFPKJ-UHFFFAOYSA-N 1 2 346.858 4.592 50 30 EJEALO Cc1ccc2c(c1)C(=NNc1cc[nH+]c3cc(Cl)ccc13)C(=O)N2 ZINC000012557997 564018603 /nfs/dbraw/zinc/01/86/03/564018603.db2.gz JRDWJTIJJIDXHH-UHFFFAOYSA-N 1 2 336.782 4.614 50 30 EJEALO Cc1cc(N[C@@H](C#N)c2ccc(-n3cc[nH+]c3)cc2)ccc1C(C)C ZINC000004025507 564061209 /nfs/dbraw/zinc/06/12/09/564061209.db2.gz DACJNVAUUQQERU-NRFANRHFSA-N 1 2 330.435 4.981 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1N[C@H](C)c1cc(Cl)ccc1O ZINC000000617402 564074648 /nfs/dbraw/zinc/07/46/48/564074648.db2.gz AJUQPKSBJYBNTO-GFCCVEGCSA-N 1 2 327.815 4.754 50 30 EJEALO CC(C)COc1cccc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000013640487 201905713 /nfs/dbraw/zinc/90/57/13/201905713.db2.gz KXVXXEFJFRCLGN-IZZDOVSWSA-N 1 2 346.430 4.803 50 30 EJEALO C=C(C)C[N@@H+](CC)Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000012227149 211325833 /nfs/dbraw/zinc/32/58/33/211325833.db2.gz ODBBUVMKAFEGDH-UHFFFAOYSA-N 1 2 347.462 4.648 50 30 EJEALO C=C(C)C[N@H+](CC)Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000012227149 211325837 /nfs/dbraw/zinc/32/58/37/211325837.db2.gz ODBBUVMKAFEGDH-UHFFFAOYSA-N 1 2 347.462 4.648 50 30 EJEALO Cc1nc(C[NH2+][C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)oc1C ZINC000328587208 258046388 /nfs/dbraw/zinc/04/63/88/258046388.db2.gz HMGKDIBAMYUAFB-OAHLLOKOSA-N 1 2 331.419 4.681 50 30 EJEALO Cc1[nH+]c2cc(/N=C/c3ccccc3O)ccc2n1Cc1ccccc1 ZINC000000502401 564019072 /nfs/dbraw/zinc/01/90/72/564019072.db2.gz PNQRMWDRZVRYPD-OEAKJJBVSA-N 1 2 341.414 4.849 50 30 EJEALO N#CCCn1c2ccccc2[nH+]c1CCSc1ccc(Cl)cc1 ZINC000075284437 564081532 /nfs/dbraw/zinc/08/15/32/564081532.db2.gz LCEDAZVHPAVVBA-UHFFFAOYSA-N 1 2 341.867 4.938 50 30 EJEALO COc1ccc(C=Nc2ccc(NC3=[NH+]CC(C)(C)S3)cc2)cc1 ZINC000252430716 563997625 /nfs/dbraw/zinc/99/76/25/563997625.db2.gz GVIFGHURBHCNMK-UHFFFAOYSA-N 1 2 339.464 4.739 50 30 EJEALO C[C@H]([NH2+]Cc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1 ZINC000090117554 564116273 /nfs/dbraw/zinc/11/62/73/564116273.db2.gz LHLHCIWUUWNFJS-ZDUSSCGKSA-N 1 2 337.423 4.672 50 30 EJEALO COc1ccccc1C[N@H+](Cc1cccs1)Cc1ccccc1C#N ZINC000095950791 564142362 /nfs/dbraw/zinc/14/23/62/564142362.db2.gz JOEZRHMHPQXXFK-UHFFFAOYSA-N 1 2 348.471 4.831 50 30 EJEALO COc1ccccc1C[N@@H+](Cc1cccs1)Cc1ccccc1C#N ZINC000095950791 564142363 /nfs/dbraw/zinc/14/23/63/564142363.db2.gz JOEZRHMHPQXXFK-UHFFFAOYSA-N 1 2 348.471 4.831 50 30 EJEALO CCN(/C=[NH+]/c1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC ZINC000102311117 219193506 /nfs/dbraw/zinc/19/35/06/219193506.db2.gz OTNLMBULSKDKJE-HZHRSRAPSA-N 1 2 332.451 4.501 50 30 EJEALO COc1ccccc1-c1cc([NH+]=C(NC2CCCCC2)SC)[nH]n1 ZINC000020440215 524269750 /nfs/dbraw/zinc/26/97/50/524269750.db2.gz CBNFWFZBAAMJAS-UHFFFAOYSA-N 1 2 344.484 4.549 50 30 EJEALO CC(=O)Nc1ccc([NH+]=C/C=C/c2ccc(Br)cc2)cc1 ZINC000252625717 564123283 /nfs/dbraw/zinc/12/32/83/564123283.db2.gz QPZXMXOZBQTFCC-BJWACITRSA-N 1 2 343.224 4.823 50 30 EJEALO CCCc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NNCC)CC(C)(C)C2 ZINC000012657042 564135467 /nfs/dbraw/zinc/13/54/67/564135467.db2.gz DLHHBRPGCXPKBF-NLRVBDNBSA-N 1 2 348.494 4.955 50 30 biogenic EJEALO CCN(C=[NH+]c1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC ZINC000005655799 564007045 /nfs/dbraw/zinc/00/70/45/564007045.db2.gz OTNLMBULSKDKJE-UHFFFAOYSA-N 1 2 332.451 4.501 50 30 EJEALO C/[NH+]=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl ZINC000008156636 564034767 /nfs/dbraw/zinc/03/47/67/564034767.db2.gz RYRYVAGYAXWNMO-JMIUGGIZSA-N 1 2 330.218 4.895 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(N(CC)CC)cc1 ZINC000000205957 564074549 /nfs/dbraw/zinc/07/45/49/564074549.db2.gz KXVIXHRFXCBVHC-UHFFFAOYSA-N 1 2 334.467 4.681 50 30 EJEALO Cc1cc(N[C@H](C#N)c2ccc(-n3cc[nH+]c3)cc2)ccc1C(C)C ZINC000004025509 210101445 /nfs/dbraw/zinc/10/14/45/210101445.db2.gz DACJNVAUUQQERU-OAQYLSRUSA-N 1 2 330.435 4.981 50 30 EJEALO CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1 ZINC000100004060 563982270 /nfs/dbraw/zinc/98/22/70/563982270.db2.gz HSMVPDGQOIQYSR-KGENOOAVSA-N 1 2 345.752 4.560 50 30 in-vitro EJEALO CCCCCCCCCC(=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000102998318 564021073 /nfs/dbraw/zinc/02/10/73/564021073.db2.gz QEXPCIFGPISOCS-UHFFFAOYSA-N 1 2 341.499 4.688 50 30 EJEALO CC1(C)CO[C@H](c2ccccc2Cl)C[N@@H+]1Cc1ccc(C#N)cc1 ZINC000075610360 564089841 /nfs/dbraw/zinc/08/98/41/564089841.db2.gz RJMLNHCUHGAPOZ-IBGZPJMESA-N 1 2 340.854 4.564 50 30 EJEALO CC1(C)CO[C@H](c2ccccc2Cl)C[N@H+]1Cc1ccc(C#N)cc1 ZINC000075610360 564089842 /nfs/dbraw/zinc/08/98/42/564089842.db2.gz RJMLNHCUHGAPOZ-IBGZPJMESA-N 1 2 340.854 4.564 50 30 EJEALO CC1(C)CO[C@@H](c2ccccc2Cl)C[N@@H+]1Cc1ccc(C#N)cc1 ZINC000075610363 564089848 /nfs/dbraw/zinc/08/98/48/564089848.db2.gz RJMLNHCUHGAPOZ-LJQANCHMSA-N 1 2 340.854 4.564 50 30 EJEALO CC1(C)CO[C@@H](c2ccccc2Cl)C[N@H+]1Cc1ccc(C#N)cc1 ZINC000075610363 564089849 /nfs/dbraw/zinc/08/98/49/564089849.db2.gz RJMLNHCUHGAPOZ-LJQANCHMSA-N 1 2 340.854 4.564 50 30 EJEALO C(#Cc1ccccc1)C[NH+](CC#Cc1ccccc1)Cc1ccccc1 ZINC000067194100 215123146 /nfs/dbraw/zinc/12/31/46/215123146.db2.gz RTXCAPLIDZCHCB-UHFFFAOYSA-N 1 2 335.450 4.592 50 30 EJEALO Clc1ccc2c(c1)nccc2NN=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000019630600 212052017 /nfs/dbraw/zinc/05/20/17/212052017.db2.gz RVMSJNPTTCNVQD-FSJBWODESA-N 1 2 347.809 4.520 50 30 EJEALO Nc1[nH+]c(-c2ccccc2)c(-c2ccccc2)n1/N=C/c1ccccc1 ZINC000000437970 563313363 /nfs/dbraw/zinc/31/33/63/563313363.db2.gz FQPSUUKKOZBSQH-LFVJCYFKSA-N 1 2 338.414 4.682 50 30 EJEALO Cc1ccc([N+](=O)[O-])cc1[NH+]=C/C=C1\N(C)c2ccccc2C1(C)C ZINC000252592246 564120970 /nfs/dbraw/zinc/12/09/70/564120970.db2.gz BEAQFEMKEUFOIU-PNYPWGEASA-N 1 2 335.407 4.917 50 30 EJEALO COc1cc([NH+]=C/C=C/c2ccccc2)ccc1NC(=O)c1ccco1 ZINC000252620004 564122323 /nfs/dbraw/zinc/12/23/23/564122323.db2.gz LVVINWDEQSMEHS-KAZNILSVSA-N 1 2 346.386 4.956 50 30 EJEALO Cc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NNC(C)C)CC(C)(C)C2 ZINC000012657156 564135463 /nfs/dbraw/zinc/13/54/63/564135463.db2.gz PSLXJTTUSWCHCD-KOEQRZSOSA-N 1 2 334.467 4.699 50 30 biogenic EJEALO C=CCOc1c(Cl)cc(C[N@@H+](C)[C@H](C)c2ccon2)cc1Cl ZINC000055196814 214287443 /nfs/dbraw/zinc/28/74/43/214287443.db2.gz YZVOFUASWZQCDC-LLVKDONJSA-N 1 2 341.238 4.739 50 30 EJEALO C=CCOc1c(Cl)cc(C[N@H+](C)[C@H](C)c2ccon2)cc1Cl ZINC000055196814 214287446 /nfs/dbraw/zinc/28/74/46/214287446.db2.gz YZVOFUASWZQCDC-LLVKDONJSA-N 1 2 341.238 4.739 50 30 EJEALO Cn1c2ccccc2c2cc(/C=[NH+]/CCOc3ccc(F)cc3)ccc21 ZINC000004628671 210235610 /nfs/dbraw/zinc/23/56/10/210235610.db2.gz OIGJTIRYRKHEJE-BUVRLJJBSA-N 1 2 346.405 4.969 50 30 EJEALO CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cc[nH+]c1 ZINC000004136876 210128622 /nfs/dbraw/zinc/12/86/22/210128622.db2.gz CZXZQRNKOOZJHM-UHFFFAOYSA-N 1 2 343.434 4.586 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000000554910 564023065 /nfs/dbraw/zinc/02/30/65/564023065.db2.gz ZJWKXMRGLHHICI-UHFFFAOYSA-N 1 2 329.403 4.693 50 30 EJEALO C=CCc1cc(C[N@H+](C)[C@@H](C)c2nccs2)ccc1OC(C)C ZINC000063846597 564066413 /nfs/dbraw/zinc/06/64/13/564066413.db2.gz IWVBZRAGGJNLCD-HNNXBMFYSA-N 1 2 330.497 4.852 50 30 EJEALO C=CCc1cc(C[N@@H+](C)[C@@H](C)c2nccs2)ccc1OC(C)C ZINC000063846597 564066414 /nfs/dbraw/zinc/06/64/14/564066414.db2.gz IWVBZRAGGJNLCD-HNNXBMFYSA-N 1 2 330.497 4.852 50 30 EJEALO Cc1ccc(-c2csc(N[NH2+]C3=CC(=O)c4ccccc43)n2)cc1 ZINC000252608800 564121374 /nfs/dbraw/zinc/12/13/74/564121374.db2.gz HNEZEQGGXINQSX-UHFFFAOYSA-N 1 2 333.416 4.847 50 30 EJEALO N#Cc1ccc(F)c(C[N@H+](Cc2ccco2)Cc2cccs2)c1 ZINC000057900368 564156481 /nfs/dbraw/zinc/15/64/81/564156481.db2.gz RUUSUMMVLMWJSI-UHFFFAOYSA-N 1 2 326.396 4.554 50 30 EJEALO N#Cc1ccc(F)c(C[N@@H+](Cc2ccco2)Cc2cccs2)c1 ZINC000057900368 564156482 /nfs/dbraw/zinc/15/64/82/564156482.db2.gz RUUSUMMVLMWJSI-UHFFFAOYSA-N 1 2 326.396 4.554 50 30 EJEALO COc1ccc(/C=[NH+]/CC23C[C@@H]4CC(C[C@@H](C4)C2)CC3)c(OC)c1 ZINC000000236386 209498190 /nfs/dbraw/zinc/49/81/90/209498190.db2.gz LKOZLBTWDRHVLC-ZDGMFXGCSA-N 1 2 327.468 4.729 50 30 EJEALO CCC[N@H+](Cc1ccc(C#N)cc1)Cc1nc(Cl)ccc1Cl ZINC000096012926 564144746 /nfs/dbraw/zinc/14/47/46/564144746.db2.gz BDPBYLWWGXCKGR-UHFFFAOYSA-N 1 2 334.250 4.672 50 30 EJEALO CCC[N@@H+](Cc1ccc(C#N)cc1)Cc1nc(Cl)ccc1Cl ZINC000096012926 564144747 /nfs/dbraw/zinc/14/47/47/564144747.db2.gz BDPBYLWWGXCKGR-UHFFFAOYSA-N 1 2 334.250 4.672 50 30 EJEALO N#Cc1ccc(F)c(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000057661261 564155382 /nfs/dbraw/zinc/15/53/82/564155382.db2.gz MVALXMGLPUEYIU-QGZVFWFLSA-N 1 2 337.423 4.644 50 30 EJEALO N#Cc1ccc(F)c(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000057661261 564155383 /nfs/dbraw/zinc/15/53/83/564155383.db2.gz MVALXMGLPUEYIU-QGZVFWFLSA-N 1 2 337.423 4.644 50 30 EJEALO O=C(C[NH+]1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000050914230 214071849 /nfs/dbraw/zinc/07/18/49/214071849.db2.gz VQPOQESZEQXKHI-UHFFFAOYSA-N 1 2 335.860 4.537 50 30 EJEALO CCC[NH+](CCC)c1ccc(/C=C2/Cc3c(cccc3O)C2=O)cc1 ZINC000096931941 201378537 /nfs/dbraw/zinc/37/85/37/201378537.db2.gz QGKOCGXQXTYGJA-VKAVYKQESA-N 1 2 335.447 4.841 50 30 EJEALO Cc1cc([C@H]2CCCC[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)no1 ZINC000216124075 241166244 /nfs/dbraw/zinc/16/62/44/241166244.db2.gz FXCTXJIOBNLEIK-HXUWFJFHSA-N 1 2 347.418 4.842 50 30 EJEALO Cc1cc([C@H]2CCCC[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)no1 ZINC000216124075 241166248 /nfs/dbraw/zinc/16/62/48/241166248.db2.gz FXCTXJIOBNLEIK-HXUWFJFHSA-N 1 2 347.418 4.842 50 30 EJEALO Cc1ccc([N+](=O)[O-])cc1/[NH+]=C/C=C1\N(C)c2ccccc2C1(C)C ZINC000103749129 204086144 /nfs/dbraw/zinc/08/61/44/204086144.db2.gz BEAQFEMKEUFOIU-AHWQLZTKSA-N 1 2 335.407 4.917 50 30 EJEALO Fc1ccc(NC2=[NH+]C3(CCCCC3)Cc3ccccc32)cc1F ZINC000012360530 211355370 /nfs/dbraw/zinc/35/53/70/211355370.db2.gz SMUNWMADSHAIPF-UHFFFAOYSA-N 1 2 326.390 4.892 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1NCc1cccc(Br)c1 ZINC000009356293 211073542 /nfs/dbraw/zinc/07/35/42/211073542.db2.gz LIDYHKBHEUOLIU-UHFFFAOYSA-N 1 2 342.240 4.597 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1N[C@@H](C)c1cc(Cl)ccc1O ZINC000000617401 564074642 /nfs/dbraw/zinc/07/46/42/564074642.db2.gz AJUQPKSBJYBNTO-LBPRGKRZSA-N 1 2 327.815 4.754 50 30 EJEALO C[C@@H]([NH2+]Cc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1 ZINC000090117555 564116268 /nfs/dbraw/zinc/11/62/68/564116268.db2.gz LHLHCIWUUWNFJS-CYBMUJFWSA-N 1 2 337.423 4.672 50 30 EJEALO CC1CCN(c2[nH+]c3ccccc3c(N3CCC(C)CC3)c2C#N)CC1 ZINC000019872596 212077784 /nfs/dbraw/zinc/07/77/84/212077784.db2.gz VFKOVFSWRLCDJR-UHFFFAOYSA-N 1 2 348.494 4.579 50 30 EJEALO COc1ccc(/C=[NH+]/CCC23CC4CC(CC(C4)C2)C3)c(OC)c1 ZINC000004981416 210348451 /nfs/dbraw/zinc/34/84/51/210348451.db2.gz QCVNMBWERVTAKW-HYARGMPZSA-N 1 2 327.468 4.729 50 30 EJEALO COc1ccc(CSCC[NH+]=C(Nc2ccccc2)SC)cc1 ZINC000001875066 524123186 /nfs/dbraw/zinc/12/31/86/524123186.db2.gz KXFWZJWFMQEBJI-UHFFFAOYSA-N 1 2 346.521 4.569 50 30 EJEALO O=C1O[NH+]=C(c2ccccc2)C1=CNc1ccccc1-c1ccccc1 ZINC000109935557 563934987 /nfs/dbraw/zinc/93/49/87/563934987.db2.gz KPDXDTGUTJDUCQ-CYVLTUHYSA-N 1 2 340.382 4.611 50 30 EJEALO Cc1cc(NN=Cc2ccccc2)c2cc(Br)ccc2[nH+]1 ZINC000005249677 564001478 /nfs/dbraw/zinc/00/14/78/564001478.db2.gz PQJWLPLWTMKZQZ-YBFXNURJSA-N 1 2 340.224 4.752 50 30 EJEALO C=CCn1c2ccccc2n2cc(C34CC5CC(CC(C5)C3)C4)[nH+]c21 ZINC000006996332 564087075 /nfs/dbraw/zinc/08/70/75/564087075.db2.gz YQEKZGKAGLOHON-UHFFFAOYSA-N 1 2 331.463 4.943 50 30 EJEALO CCCCCCC[C@@H]1C(=O)C[C@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000239433140 564088153 /nfs/dbraw/zinc/08/81/53/564088153.db2.gz XGOHLQCHAGLKHP-AKFKNWHVSA-N 1 2 349.518 6.008 50 30 EJEALO Clc1ccccc1/C=C/C=[NH+]/c1ccc(N2CCOCC2)cc1 ZINC000001880535 564089035 /nfs/dbraw/zinc/08/90/35/564089035.db2.gz OBNAGZNJVICFBJ-XNPADOQNSA-N 1 2 326.827 4.592 50 30 EJEALO COc1ccc([NH+]=C2CCCN2C(=O)Nc2cccc(Cl)c2)cc1 ZINC000252624519 564123200 /nfs/dbraw/zinc/12/32/00/564123200.db2.gz PPNUCMCPTQTIFC-UHFFFAOYSA-N 1 2 343.814 4.707 50 30 EJEALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000058434125 564159132 /nfs/dbraw/zinc/15/91/32/564159132.db2.gz QCHFTTPXPYRVJD-AWEZNQCLSA-N 1 2 346.459 4.614 50 30 EJEALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)Cc1cn2ccccc2c1C#N ZINC000058434125 564159133 /nfs/dbraw/zinc/15/91/33/564159133.db2.gz QCHFTTPXPYRVJD-AWEZNQCLSA-N 1 2 346.459 4.614 50 30 EJEALO c1ccc(NN=C2CC(=[NH+]Nc3ccccc3)c3ccccc32)cc1 ZINC000004013232 210099887 /nfs/dbraw/zinc/09/98/87/210099887.db2.gz QSSNQDODUJUVDU-CTWPWMDCSA-N 1 2 326.403 4.723 50 30 EJEALO CC(C)Oc1c(Cl)cc(C[NH+]2CCC(C#N)CC2)cc1Cl ZINC000216415273 241191250 /nfs/dbraw/zinc/19/12/50/241191250.db2.gz XINJBPDICMABSE-UHFFFAOYSA-N 1 2 327.255 4.516 50 30 EJEALO CCC[NH+](CCC)c1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1 ZINC000012521583 211397979 /nfs/dbraw/zinc/39/79/79/211397979.db2.gz QGKOCGXQXTYGJA-SAPNQHFASA-N 1 2 335.447 4.841 50 30 EJEALO N#Cc1c(/[NH+]=C/N2CCCCC2)nc2c(c1-c1ccccc1)CCCC2 ZINC000000156928 563248088 /nfs/dbraw/zinc/24/80/88/563248088.db2.gz NMVZXNLPBPDIKC-LFVJCYFKSA-N 1 2 344.462 4.645 50 30 EJEALO COc1cc(/[NH+]=C/C=C/c2ccccc2)ccc1NC(=O)c1ccco1 ZINC000002053732 563420175 /nfs/dbraw/zinc/42/01/75/563420175.db2.gz LVVINWDEQSMEHS-LQUQISKOSA-N 1 2 346.386 4.956 50 30 EJEALO C=CCc1cc(C[N@H+](C)[C@H](C)c2nccs2)ccc1OC(C)C ZINC000063846600 564066410 /nfs/dbraw/zinc/06/64/10/564066410.db2.gz IWVBZRAGGJNLCD-OAHLLOKOSA-N 1 2 330.497 4.852 50 30 EJEALO C=CCc1cc(C[N@@H+](C)[C@H](C)c2nccs2)ccc1OC(C)C ZINC000063846600 564066411 /nfs/dbraw/zinc/06/64/11/564066411.db2.gz IWVBZRAGGJNLCD-OAHLLOKOSA-N 1 2 330.497 4.852 50 30 EJEALO COc1cc([NH+]=C/C=C\c2ccccc2)ccc1NC(=O)c1ccco1 ZINC000252620005 564122321 /nfs/dbraw/zinc/12/23/21/564122321.db2.gz LVVINWDEQSMEHS-WDBRIPOMSA-N 1 2 346.386 4.956 50 30 EJEALO Cc1cc(/N=C/c2ccc(-n3cc[nH+]c3)cc2)ccc1Br ZINC000100101042 219091754 /nfs/dbraw/zinc/09/17/54/219091754.db2.gz ZVYXDWKHRJEOFF-RGVLZGJSSA-N 1 2 340.224 4.694 50 30 EJEALO N#Cc1ccccc1C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000022064159 212274141 /nfs/dbraw/zinc/27/41/41/212274141.db2.gz CZEUNSAKBRGIGG-LJQANCHMSA-N 1 2 336.485 4.829 50 30 EJEALO N#Cc1ccccc1C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000022064159 212274144 /nfs/dbraw/zinc/27/41/44/212274144.db2.gz CZEUNSAKBRGIGG-LJQANCHMSA-N 1 2 336.485 4.829 50 30 EJEALO CC(C)N(C)c1ccc(/C=C/c2cc(Cl)nc(Cl)c2C#N)c[nH+]1 ZINC000328593131 258043688 /nfs/dbraw/zinc/04/36/88/258043688.db2.gz FBWLLQPKNFIKFG-GQCTYLIASA-N 1 2 347.249 4.670 50 30 EJEALO CCCCCCCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097965667 563967780 /nfs/dbraw/zinc/96/77/80/563967780.db2.gz MOELZJRPNLDIRU-SDNWHVSQSA-N 1 2 342.527 4.595 50 30 EJEALO CCCCCCCCC(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000102256954 564019957 /nfs/dbraw/zinc/01/99/57/564019957.db2.gz MOELZJRPNLDIRU-KAMYIIQDSA-N 1 2 342.527 4.595 50 30 EJEALO CCNN=C1CC(C)(C)Cc2[nH+]c(CC)c3c4ccccc4[nH]c3c21 ZINC000012653071 564135421 /nfs/dbraw/zinc/13/54/21/564135421.db2.gz MQMWYMSKSPEMMK-KOEQRZSOSA-N 1 2 334.467 4.565 50 30 biogenic EJEALO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c(F)c1 ZINC000057604262 564155128 /nfs/dbraw/zinc/15/51/28/564155128.db2.gz IJFMHFCIEVICPI-KRWDZBQOSA-N 1 2 337.423 4.644 50 30 EJEALO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c(F)c1 ZINC000057604262 564155129 /nfs/dbraw/zinc/15/51/29/564155129.db2.gz IJFMHFCIEVICPI-KRWDZBQOSA-N 1 2 337.423 4.644 50 30 EJEALO N#Cc1ccc(F)c(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1 ZINC000057661255 564155396 /nfs/dbraw/zinc/15/53/96/564155396.db2.gz MVALXMGLPUEYIU-KRWDZBQOSA-N 1 2 337.423 4.644 50 30 EJEALO N#Cc1ccc(F)c(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1 ZINC000057661255 564155397 /nfs/dbraw/zinc/15/53/97/564155397.db2.gz MVALXMGLPUEYIU-KRWDZBQOSA-N 1 2 337.423 4.644 50 30 EJEALO N#Cc1ccccc1Cn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000007989840 564161980 /nfs/dbraw/zinc/16/19/80/564161980.db2.gz WQMPFUGTFOGYST-UHFFFAOYSA-N 1 2 338.414 4.568 50 30 EJEALO C=CCOc1c(Cl)cc(C[N@@H+](C)[C@@H](C)c2ccon2)cc1Cl ZINC000055196813 214287292 /nfs/dbraw/zinc/28/72/92/214287292.db2.gz YZVOFUASWZQCDC-NSHDSACASA-N 1 2 341.238 4.739 50 30 EJEALO C=CCOc1c(Cl)cc(C[N@H+](C)[C@@H](C)c2ccon2)cc1Cl ZINC000055196813 214287295 /nfs/dbraw/zinc/28/72/95/214287295.db2.gz YZVOFUASWZQCDC-NSHDSACASA-N 1 2 341.238 4.739 50 30 EJEALO CC(C)c1noc(C[NH2+][C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)n1 ZINC000328587307 258046043 /nfs/dbraw/zinc/04/60/43/258046043.db2.gz ZEEHWCLPXLJKSQ-HNNXBMFYSA-N 1 2 346.434 4.582 50 30 EJEALO CCCCCCCCC(=O)Nc1c2c([nH+]c3ccccc31)N(C)CC2 ZINC000003107189 519972452 /nfs/dbraw/zinc/97/24/52/519972452.db2.gz PYXABCLHECYWLF-UHFFFAOYSA-N 1 2 339.483 4.916 50 30 EJEALO O=[N+]([O-])c1cccc(-c2[nH+]c(/C=N/c3ccccc3)c3ccccn32)c1 ZINC000000079085 563974578 /nfs/dbraw/zinc/97/45/78/563974578.db2.gz BBFKKDMCPZCXES-KGENOOAVSA-N 1 2 342.358 4.660 50 30 EJEALO C=CC[N@H+](Cc1ncc(-c2ccccc2)o1)Cc1ccc(OC)cc1 ZINC000059423166 564065693 /nfs/dbraw/zinc/06/56/93/564065693.db2.gz PZEQWQMPTJRJER-UHFFFAOYSA-N 1 2 334.419 4.538 50 30 EJEALO C=CC[N@@H+](Cc1ncc(-c2ccccc2)o1)Cc1ccc(OC)cc1 ZINC000059423166 564065694 /nfs/dbraw/zinc/06/56/94/564065694.db2.gz PZEQWQMPTJRJER-UHFFFAOYSA-N 1 2 334.419 4.538 50 30 EJEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(Br)cc1 ZINC000000617467 564074626 /nfs/dbraw/zinc/07/46/26/564074626.db2.gz VXNMPCWNOCSOBO-UHFFFAOYSA-N 1 2 342.240 4.597 50 30 EJEALO CC[N@H+](Cc1ccc(Cl)s1)Cc1cn2ccccc2c1C#N ZINC000012904540 564077791 /nfs/dbraw/zinc/07/77/91/564077791.db2.gz ZBSBRYHINRLVSP-UHFFFAOYSA-N 1 2 329.856 4.548 50 30 EJEALO CC[N@@H+](Cc1ccc(Cl)s1)Cc1cn2ccccc2c1C#N ZINC000012904540 564077792 /nfs/dbraw/zinc/07/77/92/564077792.db2.gz ZBSBRYHINRLVSP-UHFFFAOYSA-N 1 2 329.856 4.548 50 30 EJEALO CC(=O)Nc1ccc([NH+]=C/C=C\c2ccc(Br)cc2)cc1 ZINC000252625718 564123255 /nfs/dbraw/zinc/12/32/55/564123255.db2.gz QPZXMXOZBQTFCC-TWWJHWNPSA-N 1 2 343.224 4.823 50 30 EJEALO