smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@@H+](CCc1ccccc1)CC(=O)Nc1ccccc1-c1ccccc1 ZINC000065959725 568063864 /nfs/dbraw/zinc/06/38/64/568063864.db2.gz QWRIUYPPZHTTRC-UHFFFAOYSA-N 1 1 370.496 5.023 20 30 FKEDMO C=CC[N@H+](CCc1ccccc1)CC(=O)Nc1ccccc1-c1ccccc1 ZINC000065959725 568063863 /nfs/dbraw/zinc/06/38/63/568063863.db2.gz QWRIUYPPZHTTRC-UHFFFAOYSA-N 1 1 370.496 5.023 20 30 FKEDMO CC(C)c1ccc([C@H]([NH2+]Cc2nnc(-c3ccc(C#N)cc3)o2)C(C)C)cc1 ZINC000181941640 568230833 /nfs/dbraw/zinc/23/08/33/568230833.db2.gz WMCGTNBHGZBYTI-JOCHJYFZSA-N 1 1 374.488 5.219 20 30 FKEDMO CC(C)c1ccc([C@@H]([NH2+]Cc2nnc(-c3ccc(C#N)cc3)o2)C(C)C)cc1 ZINC000181941660 568230837 /nfs/dbraw/zinc/23/08/37/568230837.db2.gz WMCGTNBHGZBYTI-QFIPXVFZSA-N 1 1 374.488 5.219 20 30 FKEDMO CC[C@@H](C)c1ccc([C@@H]([NH2+]Cc2ccc(C#N)o2)c2cccs2)cc1 ZINC000236901870 568245559 /nfs/dbraw/zinc/24/55/59/568245559.db2.gz MZVJCHQMASMEPJ-QVKFZJNVSA-N 1 1 350.487 5.605 20 30 FKEDMO CC[C@@H](C)c1ccc([C@H]([NH2+]Cc2ccc(C#N)o2)c2cccs2)cc1 ZINC000236902960 568244538 /nfs/dbraw/zinc/24/45/38/568244538.db2.gz MZVJCHQMASMEPJ-VFNWGFHPSA-N 1 1 350.487 5.605 20 30 FKEDMO C[C@@H]([NH2+][C@H]1CCCCc2cc(C#N)ccc21)c1nc(C(F)(F)F)cs1 ZINC000481998079 568219827 /nfs/dbraw/zinc/21/98/27/568219827.db2.gz HONKSEJAEUFIKT-ABAIWWIYSA-N 1 1 365.424 5.152 20 30 FKEDMO C[C@@H]([NH2+][C@@H]1CCCCc2cc(C#N)ccc21)c1nc(C(F)(F)F)cs1 ZINC000481998082 568219758 /nfs/dbraw/zinc/21/97/58/568219758.db2.gz HONKSEJAEUFIKT-IAQYHMDHSA-N 1 1 365.424 5.152 20 30 FKEDMO C[C@H]([NH2+][C@H]1CCCCc2cc(C#N)ccc21)c1nc(C(F)(F)F)cs1 ZINC000481998084 568219824 /nfs/dbraw/zinc/21/98/24/568219824.db2.gz HONKSEJAEUFIKT-NHYWBVRUSA-N 1 1 365.424 5.152 20 30 FKEDMO C[C@H]([NH2+][C@@H]1CCCCc2cc(C#N)ccc21)c1nc(C(F)(F)F)cs1 ZINC000481998086 568219866 /nfs/dbraw/zinc/21/98/66/568219866.db2.gz HONKSEJAEUFIKT-XHDPSFHLSA-N 1 1 365.424 5.152 20 30 FKEDMO N#CCC[C@@H](C#N)C[NH2+]Cc1ccc(Oc2cccc3ccccc32)cc1 ZINC000548869341 567905666 /nfs/dbraw/zinc/90/56/66/567905666.db2.gz ZJFBCNVROPKFFM-IBGZPJMESA-N 1 1 355.441 5.165 20 30 FKEDMO N#CCC[C@H](C#N)C[NH2+]Cc1ccc(Oc2cccc3ccccc32)cc1 ZINC000548869342 567905612 /nfs/dbraw/zinc/90/56/12/567905612.db2.gz ZJFBCNVROPKFFM-LJQANCHMSA-N 1 1 355.441 5.165 20 30 FKEDMO CC(C)c1ccc(-c2nc(C[NH2+][C@@H](C)c3ccc(C#N)cc3)cs2)cc1 ZINC000549173374 567987054 /nfs/dbraw/zinc/98/70/54/567987054.db2.gz OOECABGTBUAKNI-INIZCTEOSA-N 1 1 361.514 5.656 20 30 FKEDMO CC(C)c1ccc(-c2nc(C[NH2+][C@H](C)c3ccc(C#N)cc3)cs2)cc1 ZINC000549173382 567987030 /nfs/dbraw/zinc/98/70/30/567987030.db2.gz OOECABGTBUAKNI-MRXNPFEDSA-N 1 1 361.514 5.656 20 30 FKEDMO N#CCC[C@@H](C#N)C[NH2+]Cc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 ZINC000549944164 568040050 /nfs/dbraw/zinc/04/00/50/568040050.db2.gz UNKHWKKMAJNAID-HNNXBMFYSA-N 1 1 374.271 5.319 20 30 FKEDMO N#CCC[C@H](C#N)C[NH2+]Cc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 ZINC000549944165 568040066 /nfs/dbraw/zinc/04/00/66/568040066.db2.gz UNKHWKKMAJNAID-OAHLLOKOSA-N 1 1 374.271 5.319 20 30 FKEDMO N#CC1(CCC[N@@H+]2CCCCC[C@H]2Cc2ccccc2Cl)CCOCC1 ZINC000550264793 568048034 /nfs/dbraw/zinc/04/80/34/568048034.db2.gz JZCUZMJJXZADIG-FQEVSTJZSA-N 1 1 374.956 5.228 20 30 FKEDMO N#CC1(CCC[N@@H+]2CCCCC[C@@H]2Cc2ccccc2Cl)CCOCC1 ZINC000550264794 568048031 /nfs/dbraw/zinc/04/80/31/568048031.db2.gz JZCUZMJJXZADIG-HXUWFJFHSA-N 1 1 374.956 5.228 20 30 FKEDMO C=C(C)[C@H]([NH2+][C@H]1CCN(C)[C@@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176920 568160113 /nfs/dbraw/zinc/16/01/13/568160113.db2.gz LKFRAFAIZRVUDD-BWAGFHJFSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H](N[C@H]1CC[N@H+](C)[C@@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176920 568160112 /nfs/dbraw/zinc/16/01/12/568160112.db2.gz LKFRAFAIZRVUDD-BWAGFHJFSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H]([NH2+][C@@H]1CCN(C)[C@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176921 568160059 /nfs/dbraw/zinc/16/00/59/568160059.db2.gz LKFRAFAIZRVUDD-COPCDDAFSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H](N[C@@H]1CC[N@H+](C)[C@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176921 568160057 /nfs/dbraw/zinc/16/00/57/568160057.db2.gz LKFRAFAIZRVUDD-COPCDDAFSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H]([NH2+][C@H]1CCN(C)[C@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176922 568160036 /nfs/dbraw/zinc/16/00/36/568160036.db2.gz LKFRAFAIZRVUDD-NYVOZVTQSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H](N[C@H]1CC[N@H+](C)[C@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176922 568160034 /nfs/dbraw/zinc/16/00/34/568160034.db2.gz LKFRAFAIZRVUDD-NYVOZVTQSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H]([NH2+][C@@H]1CCN(C)[C@@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176923 568159992 /nfs/dbraw/zinc/15/99/92/568159992.db2.gz LKFRAFAIZRVUDD-QIJUGHKUSA-N 1 1 356.460 5.007 20 30 FKEDMO C=C(C)[C@H](N[C@@H]1CC[N@H+](C)[C@@H](c2ccccc2)C1)c1ccc(F)c(F)c1 ZINC000551176923 568159991 /nfs/dbraw/zinc/15/99/91/568159991.db2.gz LKFRAFAIZRVUDD-QIJUGHKUSA-N 1 1 356.460 5.007 20 30 FKEDMO N#Cc1cccc(C2([NH2+]Cc3nc(-c4ccccc4Cl)cs3)CC2)c1 ZINC000551410737 568226102 /nfs/dbraw/zinc/22/61/02/568226102.db2.gz CTSZNAKACGZZHJ-UHFFFAOYSA-N 1 1 365.889 5.114 20 30 FKEDMO Cc1ccccc1[C@@H](C)[N@H+](Cc1nnc(-c2cccc(C#N)c2)o1)CC(C)C ZINC000551418759 568226437 /nfs/dbraw/zinc/22/64/37/568226437.db2.gz PUIIXOAVCBYWNC-GOSISDBHSA-N 1 1 374.488 5.136 20 30 FKEDMO Cc1ccccc1[C@H](C)[N@H+](Cc1nnc(-c2cccc(C#N)c2)o1)CC(C)C ZINC000551418760 568226403 /nfs/dbraw/zinc/22/64/03/568226403.db2.gz PUIIXOAVCBYWNC-SFHVURJKSA-N 1 1 374.488 5.136 20 30 FKEDMO CC(C)C[N@@H+](CCCC1(C#N)CCOCC1)[C@H](C)c1ccccc1Cl ZINC000551421863 568226619 /nfs/dbraw/zinc/22/66/19/568226619.db2.gz NRKLCQVOTNLKLH-GOSISDBHSA-N 1 1 362.945 5.460 20 30 FKEDMO CC(C)C[N@@H+](CCCC1(C#N)CCOCC1)[C@@H](C)c1ccccc1Cl ZINC000551421864 568226603 /nfs/dbraw/zinc/22/66/03/568226603.db2.gz NRKLCQVOTNLKLH-SFHVURJKSA-N 1 1 362.945 5.460 20 30 FKEDMO N#Cc1cccc(C2([NH2+]Cc3ccc(-c4nc5ccccc5s4)o3)CC2)c1 ZINC000551577089 568233353 /nfs/dbraw/zinc/23/33/53/568233353.db2.gz QYZFFKWPDFRUJI-UHFFFAOYSA-N 1 1 371.465 5.207 20 30 FKEDMO C[C@@H]([NH2+]C1(c2cccc(C#N)c2)CC1)c1cc(Cl)ccc1OC(F)F ZINC000551804073 568250735 /nfs/dbraw/zinc/25/07/35/568250735.db2.gz NNMVLXQGHCBVMM-GFCCVEGCSA-N 1 1 362.807 5.153 20 30 FKEDMO C[C@H]([NH2+]C1(c2cccc(C#N)c2)CC1)c1cc(Cl)ccc1OC(F)F ZINC000551804074 568250740 /nfs/dbraw/zinc/25/07/40/568250740.db2.gz NNMVLXQGHCBVMM-LBPRGKRZSA-N 1 1 362.807 5.153 20 30 FKEDMO C=CCC[C@H]([NH2+]Cc1cc(F)c(F)cc1Br)c1ccco1 ZINC000552099475 568257933 /nfs/dbraw/zinc/25/79/33/568257933.db2.gz KBIGLLWLBJQAMO-HNNXBMFYSA-N 1 1 356.210 5.117 20 30 FKEDMO C=CCC[C@@H]([NH2+]Cc1cc(F)c(F)cc1Br)c1ccco1 ZINC000552099476 568257903 /nfs/dbraw/zinc/25/79/03/568257903.db2.gz KBIGLLWLBJQAMO-OAHLLOKOSA-N 1 1 356.210 5.117 20 30 FKEDMO N#Cc1ccc(C2=CC[N@@H+](Cc3ccc(-c4ccncc4)cc3F)CC2)cc1 ZINC000552199587 568262884 /nfs/dbraw/zinc/26/28/84/568262884.db2.gz AUXMXMMOUNRCMQ-UHFFFAOYSA-N 1 1 369.443 5.049 20 30 FKEDMO Cc1nc(-c2ccc(C)cc2)sc1[C@H](C)[N@@H+](C)Cc1ccc(C#N)o1 ZINC000552246545 568263879 /nfs/dbraw/zinc/26/38/79/568263879.db2.gz XXVZZGPSXFACBF-HNNXBMFYSA-N 1 1 351.475 5.085 20 30 FKEDMO Cc1nc(-c2ccc(C)cc2)sc1[C@H](C)[N@H+](C)Cc1ccc(C#N)o1 ZINC000552246545 568263878 /nfs/dbraw/zinc/26/38/78/568263878.db2.gz XXVZZGPSXFACBF-HNNXBMFYSA-N 1 1 351.475 5.085 20 30 FKEDMO Cc1nc(C)c([C@H](C)[N@@H+](C)Cc2ccc(-c3ccccc3C#N)cc2)s1 ZINC000552733026 568280463 /nfs/dbraw/zinc/28/04/63/568280463.db2.gz HBNOWZPIWRJBRG-INIZCTEOSA-N 1 1 361.514 5.492 20 30 FKEDMO Cc1nc(C)c([C@@H](C)[N@@H+](C)Cc2ccc(-c3ccccc3C#N)cc2)s1 ZINC000552733029 568280472 /nfs/dbraw/zinc/28/04/72/568280472.db2.gz HBNOWZPIWRJBRG-MRXNPFEDSA-N 1 1 361.514 5.492 20 30 FKEDMO C=CC[N@@H+](CCC(=O)Nc1ccccc1-c1ccccc1)Cc1ccccc1 ZINC000552844596 568292989 /nfs/dbraw/zinc/29/29/89/568292989.db2.gz OEIBOTSPWWPOAL-UHFFFAOYSA-N 1 1 370.496 5.370 20 30 FKEDMO C=CCC[C@@H]([NH2+][C@@H](C)c1csc(C)n1)c1ccc(C(F)(F)F)cc1 ZINC000552925075 568298440 /nfs/dbraw/zinc/29/84/40/568298440.db2.gz VLFVFMOFUZXQAN-BLLLJJGKSA-N 1 1 354.441 5.828 20 30 FKEDMO C=CCC[C@H]([NH2+][C@@H](C)c1csc(C)n1)c1ccc(C(F)(F)F)cc1 ZINC000552925076 568298459 /nfs/dbraw/zinc/29/84/59/568298459.db2.gz VLFVFMOFUZXQAN-LRDDRELGSA-N 1 1 354.441 5.828 20 30 FKEDMO C=CCC[C@@H]([NH2+][C@H](C)c1csc(C)n1)c1ccc(C(F)(F)F)cc1 ZINC000552925077 568298438 /nfs/dbraw/zinc/29/84/38/568298438.db2.gz VLFVFMOFUZXQAN-MLGOLLRUSA-N 1 1 354.441 5.828 20 30 FKEDMO C=CCC[C@H]([NH2+][C@H](C)c1csc(C)n1)c1ccc(C(F)(F)F)cc1 ZINC000552925078 568298423 /nfs/dbraw/zinc/29/84/23/568298423.db2.gz VLFVFMOFUZXQAN-WBMJQRKESA-N 1 1 354.441 5.828 20 30 FKEDMO COc1cccc(F)c1[C@H](C)[NH2+]Cc1ccc(-c2ccccc2C#N)cc1 ZINC000553103880 568317482 /nfs/dbraw/zinc/31/74/82/568317482.db2.gz BGEBBCDKFZXCQY-INIZCTEOSA-N 1 1 360.432 5.224 20 30 FKEDMO COc1cccc(F)c1[C@@H](C)[NH2+]Cc1ccc(-c2ccccc2C#N)cc1 ZINC000553103881 568317444 /nfs/dbraw/zinc/31/74/44/568317444.db2.gz BGEBBCDKFZXCQY-MRXNPFEDSA-N 1 1 360.432 5.224 20 30 FKEDMO C=CCC[C@H]([NH2+]Cc1nc2ccccc2o1)c1ccc(C(F)(F)F)cc1 ZINC000553386001 568346209 /nfs/dbraw/zinc/34/62/09/568346209.db2.gz LNVIXBDPRMKAIN-INIZCTEOSA-N 1 1 360.379 5.644 20 30 FKEDMO C=CCC[C@@H]([NH2+]Cc1nc2ccccc2o1)c1ccc(C(F)(F)F)cc1 ZINC000553386002 568346267 /nfs/dbraw/zinc/34/62/67/568346267.db2.gz LNVIXBDPRMKAIN-MRXNPFEDSA-N 1 1 360.379 5.644 20 30 FKEDMO Cc1cc([C@@H]([NH2+]Cc2ccc(Br)cc2C#N)C2CC2)ccc1F ZINC000553878249 568401359 /nfs/dbraw/zinc/40/13/59/568401359.db2.gz FDLZFZSSAQXVHV-IBGZPJMESA-N 1 1 373.269 5.009 20 30 FKEDMO Cc1cc([C@H]([NH2+]Cc2ccc(Br)cc2C#N)C2CC2)ccc1F ZINC000553878253 568401348 /nfs/dbraw/zinc/40/13/48/568401348.db2.gz FDLZFZSSAQXVHV-LJQANCHMSA-N 1 1 373.269 5.009 20 30 FKEDMO Cc1c2ccccc2oc1[C@H](C)[NH2+]Cc1ccc(Br)cc1C#N ZINC000553910473 568401916 /nfs/dbraw/zinc/40/19/16/568401916.db2.gz OVRGJHWUNYPSNO-ZDUSSCGKSA-N 1 1 369.262 5.226 20 30 FKEDMO CC[C@@H]([NH2+]Cc1ccc(Br)cc1C#N)c1ccc(Cl)s1 ZINC000553919662 568402014 /nfs/dbraw/zinc/40/20/14/568402014.db2.gz XMQCPJXAOPFAPC-CYBMUJFWSA-N 1 1 369.715 5.277 20 30 FKEDMO CC[C@H]([NH2+]Cc1ccc(Br)cc1C#N)c1ccc(Cl)s1 ZINC000553919663 568401990 /nfs/dbraw/zinc/40/19/90/568401990.db2.gz XMQCPJXAOPFAPC-ZDUSSCGKSA-N 1 1 369.715 5.277 20 30 FKEDMO Cc1c2ccccc2oc1[C@@H](C)[NH2+]Cc1ccc(Br)cc1C#N ZINC000554272617 568404197 /nfs/dbraw/zinc/40/41/97/568404197.db2.gz OVRGJHWUNYPSNO-CYBMUJFWSA-N 1 1 369.262 5.226 20 30 FKEDMO C[C@H]([NH2+]Cc1csc(Cc2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 ZINC000554848781 568410735 /nfs/dbraw/zinc/41/07/35/568410735.db2.gz PHULFRKUSLCXPJ-AWEZNQCLSA-N 1 1 367.905 5.110 20 30 FKEDMO C[C@@H]([NH2+]Cc1csc(Cc2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 ZINC000554848782 568410669 /nfs/dbraw/zinc/41/06/69/568410669.db2.gz PHULFRKUSLCXPJ-CQSZACIVSA-N 1 1 367.905 5.110 20 30 FKEDMO C[C@@H]([NH2+]Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C#N)cc1 ZINC000554849195 568410695 /nfs/dbraw/zinc/41/06/95/568410695.db2.gz WADRSCRGJVVXIS-CYBMUJFWSA-N 1 1 371.362 5.083 20 30 FKEDMO C[C@H]([NH2+]Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C#N)cc1 ZINC000554849202 568410680 /nfs/dbraw/zinc/41/06/80/568410680.db2.gz WADRSCRGJVVXIS-ZDUSSCGKSA-N 1 1 371.362 5.083 20 30 FKEDMO N#Cc1ccc(C[NH2+]Cc2c(Cl)cccc2Cl)c(C(F)(F)F)c1 ZINC000554977390 568407438 /nfs/dbraw/zinc/40/74/38/568407438.db2.gz QATIGIUOFXSFDS-UHFFFAOYSA-N 1 1 359.178 5.174 20 30 FKEDMO Cc1cc([C@@H]2CCC[N@H+]2CCC(C#N)(c2ccccc2)c2ccccc2)on1 ZINC000555974644 568426944 /nfs/dbraw/zinc/42/69/44/568426944.db2.gz DQLQJWWTBRMIEB-QFIPXVFZSA-N 1 1 371.484 5.020 20 30 FKEDMO C[C@H]([NH2+][C@@H](CCCC#N)c1ccccc1)c1nc(C(F)(F)F)cs1 ZINC000556201379 568439101 /nfs/dbraw/zinc/43/91/01/568439101.db2.gz GBRZDTJSMBONTE-JSGCOSHPSA-N 1 1 353.413 5.248 20 30 FKEDMO C[C@@H]([NH2+][C@@H](CCCC#N)c1ccccc1)c1nc(C(F)(F)F)cs1 ZINC000556201381 568439055 /nfs/dbraw/zinc/43/90/55/568439055.db2.gz GBRZDTJSMBONTE-OCCSQVGLSA-N 1 1 353.413 5.248 20 30 FKEDMO C[C@@H]1CCCC[C@@H]1[NH+]1CCC(N[C@@H](CCCC#N)c2ccccc2)CC1 ZINC000556203549 568440058 /nfs/dbraw/zinc/44/00/58/568440058.db2.gz SAJZANXTQHXONP-OIBXWCBGSA-N 1 1 353.554 5.054 20 30 FKEDMO C[C@@H]1CCCC[C@@H]1[NH+]1CCC(N[C@H](CCCC#N)c2ccccc2)CC1 ZINC000556203550 568440079 /nfs/dbraw/zinc/44/00/79/568440079.db2.gz SAJZANXTQHXONP-PTUXOGIPSA-N 1 1 353.554 5.054 20 30 FKEDMO C[C@@H]1CCCC[C@H]1[NH+]1CCC(N[C@H](CCCC#N)c2ccccc2)CC1 ZINC000556203551 568440017 /nfs/dbraw/zinc/44/00/17/568440017.db2.gz SAJZANXTQHXONP-UEVCKROQSA-N 1 1 353.554 5.054 20 30 FKEDMO C[C@@H]1CCCC[C@H]1[NH+]1CCC(N[C@@H](CCCC#N)c2ccccc2)CC1 ZINC000556203552 568440099 /nfs/dbraw/zinc/44/00/99/568440099.db2.gz SAJZANXTQHXONP-WTIAFYNJSA-N 1 1 353.554 5.054 20 30 FKEDMO C[C@@H]([NH2+]Cc1cnc(-c2ccc(Cl)cc2)s1)c1ccc(C#N)cc1F ZINC000556418240 568434956 /nfs/dbraw/zinc/43/49/56/568434956.db2.gz MOIFVPMLEBEJAM-GFCCVEGCSA-N 1 1 371.868 5.325 20 30 FKEDMO C[C@H]([NH2+]Cc1cnc(-c2ccc(Cl)cc2)s1)c1ccc(C#N)cc1F ZINC000556418241 568434952 /nfs/dbraw/zinc/43/49/52/568434952.db2.gz MOIFVPMLEBEJAM-LBPRGKRZSA-N 1 1 371.868 5.325 20 30 FKEDMO C=CCC[C@H]([NH2+]Cc1cccc(OC)c1OC1CCCC1)c1ccco1 ZINC000556873006 568445969 /nfs/dbraw/zinc/44/59/69/568445969.db2.gz UEAREXVKJHXWST-IBGZPJMESA-N 1 1 355.478 5.407 20 30 FKEDMO C=CCC[C@@H]([NH2+]Cc1cccc(OC)c1OC1CCCC1)c1ccco1 ZINC000556873007 568445927 /nfs/dbraw/zinc/44/59/27/568445927.db2.gz UEAREXVKJHXWST-LJQANCHMSA-N 1 1 355.478 5.407 20 30 FKEDMO C=CCC[C@H]([NH2+]Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccco1 ZINC000556876817 568446119 /nfs/dbraw/zinc/44/61/19/568446119.db2.gz FDPWIRFOVHDGMD-HNNXBMFYSA-N 1 1 354.328 5.004 20 30 FKEDMO C=CCC[C@@H]([NH2+]Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccco1 ZINC000556876824 568446104 /nfs/dbraw/zinc/44/61/04/568446104.db2.gz FDPWIRFOVHDGMD-OAHLLOKOSA-N 1 1 354.328 5.004 20 30 FKEDMO C=CCOc1ccc(C[NH2+][C@H](c2cc3ccccc3o2)c2cccnc2)cc1 ZINC000556916034 568447450 /nfs/dbraw/zinc/44/74/50/568447450.db2.gz VCOJPOPOFRSMNQ-DEOSSOPVSA-N 1 1 370.452 5.272 20 30 FKEDMO C=CCOc1ccc(C[NH2+][C@@H](c2cc3ccccc3o2)c2cccnc2)cc1 ZINC000556916035 568447520 /nfs/dbraw/zinc/44/75/20/568447520.db2.gz VCOJPOPOFRSMNQ-XMMPIXPASA-N 1 1 370.452 5.272 20 30 FKEDMO Cc1nc2c(s1)[C@H]([N@@H+](C)Cc1ccc(-c3ccccc3C#N)cc1)CCC2 ZINC000558245085 568474611 /nfs/dbraw/zinc/47/46/11/568474611.db2.gz FETHUQTXRGRTAE-JOCHJYFZSA-N 1 1 373.525 5.500 20 30 FKEDMO N#Cc1ccc2c(c1)[C@H]([NH2+]Cc1nc(-c3cc4ccccc4o3)cs1)CC2 ZINC000558510014 568481729 /nfs/dbraw/zinc/48/17/29/568481729.db2.gz WKKJBWKIHCRFLU-GOSISDBHSA-N 1 1 371.465 5.205 20 30 FKEDMO N#Cc1ccc2c(c1)[C@@H]([NH2+]Cc1nc(-c3cc4ccccc4o3)cs1)CC2 ZINC000558510017 568481681 /nfs/dbraw/zinc/48/16/81/568481681.db2.gz WKKJBWKIHCRFLU-SFHVURJKSA-N 1 1 371.465 5.205 20 30 FKEDMO CC[N@@H+](CCCC1(C#N)CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000558593870 568483024 /nfs/dbraw/zinc/48/30/24/568483024.db2.gz MLJJKIWAIHAIML-UHFFFAOYSA-N 1 1 362.517 5.198 20 30 FKEDMO CC(C)(C#N)c1ccccc1C[N@H+]1CC[C@H](C(F)(F)F)C2(CCC2)C1 ZINC000558732588 568476018 /nfs/dbraw/zinc/47/60/18/568476018.db2.gz PLMPQUBQDVKKAB-KRWDZBQOSA-N 1 1 350.428 5.042 20 30 FKEDMO CC(C)(C#N)c1ccccc1C[N@H+]1CC[C@@H](C(F)(F)F)C2(CCC2)C1 ZINC000558732591 568476011 /nfs/dbraw/zinc/47/60/11/568476011.db2.gz PLMPQUBQDVKKAB-QGZVFWFLSA-N 1 1 350.428 5.042 20 30 FKEDMO N#CCCC[C@H]([NH2+][C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1 ZINC000559863666 568499990 /nfs/dbraw/zinc/49/99/90/568499990.db2.gz KSRAOEQNASLWJB-JBXUNAHCSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@H]([NH2+][C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccccc1 ZINC000559863666 568499988 /nfs/dbraw/zinc/49/99/88/568499988.db2.gz KSRAOEQNASLWJB-JBXUNAHCSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@H]([NH2+][C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1 ZINC000559863673 568500024 /nfs/dbraw/zinc/50/00/24/568500024.db2.gz KSRAOEQNASLWJB-NDBXHCKUSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@H]([NH2+][C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccccc1 ZINC000559863673 568500022 /nfs/dbraw/zinc/50/00/22/568500022.db2.gz KSRAOEQNASLWJB-NDBXHCKUSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@@H]([NH2+][C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1 ZINC000559863674 568500032 /nfs/dbraw/zinc/50/00/32/568500032.db2.gz KSRAOEQNASLWJB-ZFFYZDHPSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@@H]([NH2+][C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccccc1 ZINC000559863674 568500031 /nfs/dbraw/zinc/50/00/31/568500031.db2.gz KSRAOEQNASLWJB-ZFFYZDHPSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@@H]([NH2+][C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1 ZINC000559863675 568499998 /nfs/dbraw/zinc/49/99/98/568499998.db2.gz KSRAOEQNASLWJB-ZKGSSEMHSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCCC[C@@H]([NH2+][C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccccc1 ZINC000559863675 568499996 /nfs/dbraw/zinc/49/99/96/568499996.db2.gz KSRAOEQNASLWJB-ZKGSSEMHSA-N 1 1 373.544 5.207 20 30 FKEDMO N#CCC[C@@H](C#N)C[NH2+]Cc1cccc(Oc2cccc3ccccc32)c1 ZINC000559954743 568503775 /nfs/dbraw/zinc/50/37/75/568503775.db2.gz WDRKVFMRFQIHDQ-IBGZPJMESA-N 1 1 355.441 5.165 20 30 FKEDMO N#CCC[C@H](C#N)C[NH2+]Cc1cccc(Oc2cccc3ccccc32)c1 ZINC000559954744 568503762 /nfs/dbraw/zinc/50/37/62/568503762.db2.gz WDRKVFMRFQIHDQ-LJQANCHMSA-N 1 1 355.441 5.165 20 30 FKEDMO C=CCC[C@H]([NH2+]Cc1cccnc1Oc1cccc(OC)c1)c1ccco1 ZINC000560528869 568550182 /nfs/dbraw/zinc/55/01/82/568550182.db2.gz SMEMLIJFCZEDHE-FQEVSTJZSA-N 1 1 364.445 5.273 20 30 FKEDMO C=CCC[C@@H]([NH2+]Cc1cccnc1Oc1cccc(OC)c1)c1ccco1 ZINC000560528876 568550180 /nfs/dbraw/zinc/55/01/80/568550180.db2.gz SMEMLIJFCZEDHE-HXUWFJFHSA-N 1 1 364.445 5.273 20 30 FKEDMO