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#N)cc(N(C)C[C@@H](c2cccs2)[NH+]2CCOCC2)n1 ZINC000225819867 242053474 /nfs/dbraw/zinc/05/34/74/242053474.db2.gz WFELDDULCIUPME-INIZCTEOSA-N 1 2 342.468 2.833 40 30 EFEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC2CC2)CC1 ZINC000012116489 211295569 /nfs/dbraw/zinc/29/55/69/211295569.db2.gz XKPQFHHLKQQULM-UHFFFAOYSA-N 1 2 338.455 2.965 40 30 EFEBLO C[C@@H](c1cccnc1)[NH+]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1 ZINC000274264086 278423787 /nfs/dbraw/zinc/42/37/87/278423787.db2.gz OOFIDXQZMCAZHR-AWEZNQCLSA-N 1 2 337.383 2.745 40 30 EFEBLO N#Cc1ccc(C(=O)NCc2[nH+]ccn2CCc2ccccc2)cc1 ZINC000081931074 473271721 /nfs/dbraw/zinc/27/17/21/473271721.db2.gz USFHLGGMIOZFMH-UHFFFAOYSA-N 1 2 330.391 2.927 40 30 EFEBLO N#Cc1cccc(C[N@H+]2Cc3nccn3C[C@@H](COCC3CC3)C2)c1 ZINC000096187887 473329095 /nfs/dbraw/zinc/32/90/95/473329095.db2.gz QMVJVFUPXGJCCV-IBGZPJMESA-N 1 2 336.439 2.813 40 30 EFEBLO N#Cc1cccc(C[N@@H+]2Cc3nccn3C[C@@H](COCC3CC3)C2)c1 ZINC000096187887 473329098 /nfs/dbraw/zinc/32/90/98/473329098.db2.gz QMVJVFUPXGJCCV-IBGZPJMESA-N 1 2 336.439 2.813 40 30 EFEBLO N#Cc1cccc(CN2CCn3cc(CNc4cccc[nH+]4)nc3C2)c1 ZINC000096197503 473333759 /nfs/dbraw/zinc/33/37/59/473333759.db2.gz QQTWHMKRIGBGNO-UHFFFAOYSA-N 1 2 344.422 2.778 40 30 EFEBLO CCOc1ccc(C#N)cc1NC(=O)NCCc1[nH+]ccn1C(F)F ZINC000096403311 473380605 /nfs/dbraw/zinc/38/06/05/473380605.db2.gz YPQBAJJQPSKUEY-UHFFFAOYSA-N 1 2 349.341 2.913 40 30 EFEBLO COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000096412383 473391940 /nfs/dbraw/zinc/39/19/40/473391940.db2.gz JEUAWJXYHBJMDS-HNAYVOBHSA-N 1 2 349.434 2.823 40 30 EFEBLO COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC000096412383 473391946 /nfs/dbraw/zinc/39/19/46/473391946.db2.gz JEUAWJXYHBJMDS-HNAYVOBHSA-N 1 2 349.434 2.823 40 30 EFEBLO C#CCN1c2ccccc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635153 471835971 /nfs/dbraw/zinc/83/59/71/471835971.db2.gz QHGYTUFJVGVOOP-OAQYLSRUSA-N 1 2 327.387 2.537 40 30 EFEBLO O=C(C[N@@H+]1CCC[C@@H]1Cn1cccn1)Nc1nnc(C2CCC2)s1 ZINC000019714098 471985170 /nfs/dbraw/zinc/98/51/70/471985170.db2.gz FJWGHPVGIPGIOU-CYBMUJFWSA-N 1 2 346.460 2.755 40 30 EFEBLO O=C(C[N@H+]1CCC[C@@H]1Cn1cccn1)Nc1nnc(C2CCC2)s1 ZINC000019714098 471985172 /nfs/dbraw/zinc/98/51/72/471985172.db2.gz FJWGHPVGIPGIOU-CYBMUJFWSA-N 1 2 346.460 2.755 40 30 EFEBLO Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)s1 ZINC000040457592 472033564 /nfs/dbraw/zinc/03/35/64/472033564.db2.gz QYYATMVAKJCIIZ-UHFFFAOYSA-N 1 2 340.452 2.590 40 30 EFEBLO Cc1noc(C)c1C[N@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000072561583 472679036 /nfs/dbraw/zinc/67/90/36/472679036.db2.gz WAPMZYJKCIRAPV-UHFFFAOYSA-N 1 2 344.440 2.978 40 30 EFEBLO Cc1noc(C)c1C[N@@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000072561583 472679039 /nfs/dbraw/zinc/67/90/39/472679039.db2.gz WAPMZYJKCIRAPV-UHFFFAOYSA-N 1 2 344.440 2.978 40 30 EFEBLO CS(=O)(=O)C[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000096492366 473447779 /nfs/dbraw/zinc/44/77/79/473447779.db2.gz BJWBKYABMDIFPE-QGZVFWFLSA-N 1 2 332.400 2.573 40 30 EFEBLO Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)N1CCC(C#N)(c3ccccc3)CC1)C2 ZINC000225521368 474221144 /nfs/dbraw/zinc/22/11/44/474221144.db2.gz QRFFXPKQLNOAFH-MRXNPFEDSA-N 1 2 348.450 2.907 40 30 EFEBLO Cc1[nH]c2c([nH+]1)C[C@H](C(=O)N1CCC(C#N)(c3ccccc3)CC1)CC2 ZINC000225521368 474221150 /nfs/dbraw/zinc/22/11/50/474221150.db2.gz QRFFXPKQLNOAFH-MRXNPFEDSA-N 1 2 348.450 2.907 40 30 EFEBLO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(CCO[C@@H]2CCCCO2)CC1 ZINC000225531835 474221800 /nfs/dbraw/zinc/22/18/00/474221800.db2.gz PGVPDUWMMAECOX-YLJYHZDGSA-N 1 2 343.471 2.780 40 30 EFEBLO N#Cc1cc(NC[C@H](c2cccc(F)c2)[NH+]2CCOCC2)ccn1 ZINC000283919237 474527244 /nfs/dbraw/zinc/52/72/44/474527244.db2.gz WZXLZTMLFICZFF-GOSISDBHSA-N 1 2 326.375 2.578 40 30 EFEBLO Cc1ccc([C@H](CNc2oc(CF)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035681822 213046283 /nfs/dbraw/zinc/04/62/83/213046283.db2.gz OOEPMYFYAIRKRM-INIZCTEOSA-N 1 2 344.390 2.810 40 30 EFEBLO Cc1oc(NC(=O)C[N@H+](C)CCOc2ccccc2)c(C#N)c1C ZINC000022240795 212284590 /nfs/dbraw/zinc/28/45/90/212284590.db2.gz BHBZRMOYAXTEKN-UHFFFAOYSA-N 1 2 327.384 2.717 40 30 EFEBLO Cc1oc(NC(=O)C[N@@H+](C)CCOc2ccccc2)c(C#N)c1C ZINC000022240795 212284593 /nfs/dbraw/zinc/28/45/93/212284593.db2.gz BHBZRMOYAXTEKN-UHFFFAOYSA-N 1 2 327.384 2.717 40 30 EFEBLO O=C(N[C@@H]1CCN(c2ncccc2Cl)C1)[C@H]1CCn2c[nH+]cc2C1 ZINC000328957735 241277100 /nfs/dbraw/zinc/27/71/00/241277100.db2.gz PJUAYTVIHRNVBN-QWHCGFSZSA-N 1 2 345.834 2.729 40 30 EFEBLO COc1c2c(cc3c1[C@H](Nc1ccccc1C#N)[N@H+](C)CC3)OCO2 ZINC000004000500 286188589 /nfs/dbraw/zinc/18/85/89/286188589.db2.gz CTFGTJIDRGRBCD-LJQANCHMSA-N 1 2 337.379 2.894 40 30 biogenic EFEBLO COc1c2c(cc3c1[C@H](Nc1ccccc1C#N)[N@@H+](C)CC3)OCO2 ZINC000004000500 286188591 /nfs/dbraw/zinc/18/85/91/286188591.db2.gz CTFGTJIDRGRBCD-LJQANCHMSA-N 1 2 337.379 2.894 40 30 biogenic EFEBLO Cc1cc(C#N)ccc1S(=O)(=O)N1CC[N@@H+](C)Cc2ccccc21 ZINC000077389791 301075323 /nfs/dbraw/zinc/07/53/23/301075323.db2.gz GHPKZXGIRHGTTQ-UHFFFAOYSA-N 1 2 341.436 2.507 40 30 EFEBLO Cc1cc(C#N)ccc1S(=O)(=O)N1CC[N@H+](C)Cc2ccccc21 ZINC000077389791 301075324 /nfs/dbraw/zinc/07/53/24/301075324.db2.gz GHPKZXGIRHGTTQ-UHFFFAOYSA-N 1 2 341.436 2.507 40 30 EFEBLO O=C(C[N@@H+]1CCC[C@H]1Cn1cccn1)Nc1nnc(C2CCC2)s1 ZINC000019714099 471984228 /nfs/dbraw/zinc/98/42/28/471984228.db2.gz FJWGHPVGIPGIOU-ZDUSSCGKSA-N 1 2 346.460 2.755 40 30 EFEBLO O=C(C[N@H+]1CCC[C@H]1Cn1cccn1)Nc1nnc(C2CCC2)s1 ZINC000019714099 471984233 /nfs/dbraw/zinc/98/42/33/471984233.db2.gz FJWGHPVGIPGIOU-ZDUSSCGKSA-N 1 2 346.460 2.755 40 30 EFEBLO C=CC[N@@H+](CC(=O)NC(=O)NC(C)C)Cc1ccc(Cl)s1 ZINC000058160647 472510413 /nfs/dbraw/zinc/51/04/13/472510413.db2.gz HBBPYSJYYKMFPQ-UHFFFAOYSA-N 1 2 329.853 2.624 40 30 EFEBLO C=CC[N@H+](CC(=O)NC(=O)NC(C)C)Cc1ccc(Cl)s1 ZINC000058160647 472510423 /nfs/dbraw/zinc/51/04/23/472510423.db2.gz HBBPYSJYYKMFPQ-UHFFFAOYSA-N 1 2 329.853 2.624 40 30 EFEBLO C[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000078463525 472717857 /nfs/dbraw/zinc/71/78/57/472717857.db2.gz ZIDLYSNMGUUUKZ-CYBMUJFWSA-N 1 2 327.819 2.885 40 30 EFEBLO NC(Cc1ccccc1Cl)=[NH+]OCC(=O)Nc1cccc(F)c1 ZINC000048312003 472854372 /nfs/dbraw/zinc/85/43/72/472854372.db2.gz MNCSLDZVUZDTSY-UHFFFAOYSA-N 1 2 335.766 2.949 40 30 EFEBLO CCc1ccc(C[NH+]2CCN(C(=O)c3ccc(C#N)cn3)CC2)s1 ZINC000096414523 473394091 /nfs/dbraw/zinc/39/40/91/473394091.db2.gz XCHRTDKVMFRNOS-UHFFFAOYSA-N 1 2 340.452 2.535 40 30 EFEBLO C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCCn1cc[nH+]c1 ZINC000096416391 473396171 /nfs/dbraw/zinc/39/61/71/473396171.db2.gz KJVJMXBWHCTKRI-UHFFFAOYSA-N 1 2 339.317 2.897 40 30 EFEBLO C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000096435295 473414273 /nfs/dbraw/zinc/41/42/73/473414273.db2.gz SCPQKJUIGLPIHN-ZDUSSCGKSA-N 1 2 342.374 2.972 40 30 EFEBLO CO[C@@H](C)c1nc(CN2CC[NH+](Cc3ccc(C#N)o3)CC2)cs1 ZINC000096490102 473446119 /nfs/dbraw/zinc/44/61/19/473446119.db2.gz JIVCCONHDAMUJY-ZDUSSCGKSA-N 1 2 346.456 2.633 40 30 EFEBLO C[C@H](c1cccnc1)[NH+]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1 ZINC000274264090 473773381 /nfs/dbraw/zinc/77/33/81/473773381.db2.gz OOFIDXQZMCAZHR-CQSZACIVSA-N 1 2 337.383 2.745 40 30 EFEBLO Cc1cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cs1 ZINC000225491639 474218619 /nfs/dbraw/zinc/21/86/19/474218619.db2.gz ZNKAJYAMBUYIAB-UHFFFAOYSA-N 1 2 325.437 2.886 40 30 EFEBLO CCOC(=O)c1sc(NC(=O)C[NH+]2CCCCC2)c(C#N)c1C ZINC000409385190 476982599 /nfs/dbraw/zinc/98/25/99/476982599.db2.gz JWDDDSDLFIZOAD-UHFFFAOYSA-N 1 2 335.429 2.529 40 30 EFEBLO O=[N+]([O-])c1cccc(N[NH+]=Cc2ccc(N3CCOCC3)s2)c1 ZINC000004918518 527390923 /nfs/dbraw/zinc/39/09/23/527390923.db2.gz IONRPIYOYBXOOR-LFIBNONCSA-N 1 2 332.385 2.939 40 30 EFEBLO N#Cc1cccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCSCC2)c1 ZINC000253394565 243891206 /nfs/dbraw/zinc/89/12/06/243891206.db2.gz BGZSFNPQHVKVCF-INIZCTEOSA-N 1 2 341.436 2.671 40 30 EFEBLO COc1ccccc1[C@@H](NC(=O)c1cccc(C#N)c1)c1[nH+]ccn1C ZINC000022750133 264003789 /nfs/dbraw/zinc/00/37/89/264003789.db2.gz XJULQNZMJKVBHO-GOSISDBHSA-N 1 2 346.390 2.820 40 30 EFEBLO CC[NH+]1CCN(C(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)CC1 ZINC000100931482 276383062 /nfs/dbraw/zinc/38/30/62/276383062.db2.gz RBHZTNWWOUVKGA-UYRXBGFRSA-N 1 2 333.432 2.516 40 30 EFEBLO COc1ccccc1N1CC[NH+]([C@H]2c3ccccc3C/C2=N\O)CC1 ZINC000006398767 278052650 /nfs/dbraw/zinc/05/26/50/278052650.db2.gz GREUMLUNNGVTLB-HKRCYGBASA-N 1 2 337.423 2.945 40 30 EFEBLO COC(=O)[C@@H](c1cccc(C#N)c1)[NH+]1CCC(OCC2CC2)CC1 ZINC000083216410 473333565 /nfs/dbraw/zinc/33/35/65/473333565.db2.gz APAUEIGNXFLCJU-GOSISDBHSA-N 1 2 328.412 2.663 40 30 EFEBLO Cn1cc(-c2cc(C[N@@H+]3CCO[C@@H](c4cccc(C#N)c4)C3)on2)cn1 ZINC000253421589 474749222 /nfs/dbraw/zinc/74/92/22/474749222.db2.gz YMALSBKEEABAIE-LJQANCHMSA-N 1 2 349.394 2.520 40 30 EFEBLO Cn1cc(-c2cc(C[N@H+]3CCO[C@@H](c4cccc(C#N)c4)C3)on2)cn1 ZINC000253421589 474749229 /nfs/dbraw/zinc/74/92/29/474749229.db2.gz YMALSBKEEABAIE-LJQANCHMSA-N 1 2 349.394 2.520 40 30 EFEBLO N#Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCCC2)cc1 ZINC000057710392 214442443 /nfs/dbraw/zinc/44/24/43/214442443.db2.gz AZZOGALLYLRCGS-IBGZPJMESA-N 1 2 344.422 2.778 40 30 EFEBLO C=CC[C@@H](CC)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000252492466 240306159 /nfs/dbraw/zinc/30/61/59/240306159.db2.gz MNBWLVIEFOTGLF-HLLBOEOZSA-N 1 2 346.475 2.849 40 30 EFEBLO Cc1cc(C#N)cc(N(C)C[C@H](c2cccs2)[NH+]2CCOCC2)n1 ZINC000225819888 242052031 /nfs/dbraw/zinc/05/20/31/242052031.db2.gz WFELDDULCIUPME-MRXNPFEDSA-N 1 2 342.468 2.833 40 30 EFEBLO C=CCN1CC[C@H]([NH2+][C@@H](C(=O)Nc2ccccc2)c2ccccc2)C1=O ZINC000252509738 258015461 /nfs/dbraw/zinc/01/54/61/258015461.db2.gz YUNWVFIQIZNGLP-RBUKOAKNSA-N 1 2 349.434 2.743 40 30 EFEBLO C[C@](O)(C[NH+]1CCN(c2ccc(C#N)cc2Cl)CC1)C(F)(F)F ZINC000281327712 267256055 /nfs/dbraw/zinc/25/60/55/267256055.db2.gz LQLNGMKXMVGWQC-AWEZNQCLSA-N 1 2 347.768 2.647 40 30 EFEBLO CN(C)c1ccc(/C=[NH+]\NC(=N)c2ccccn2)cc1Br ZINC000033660680 471985647 /nfs/dbraw/zinc/98/56/47/471985647.db2.gz QZOCZVBQPGQLCW-GRSHGNNSSA-N 1 2 346.232 2.859 40 30 EFEBLO COc1ccc2cc(C#N)c(SCC[NH+]3CCOCC3)nc2c1 ZINC000026098711 472122929 /nfs/dbraw/zinc/12/29/29/472122929.db2.gz IIZOQUKYTFNBDR-UHFFFAOYSA-N 1 2 329.425 2.539 40 30 EFEBLO COc1ccccc1[C@H](C#N)NC(=O)[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000096412381 473392062 /nfs/dbraw/zinc/39/20/62/473392062.db2.gz JEUAWJXYHBJMDS-KXBFYZLASA-N 1 2 349.434 2.823 40 30 EFEBLO COc1ccccc1[C@H](C#N)NC(=O)[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC000096412381 473392070 /nfs/dbraw/zinc/39/20/70/473392070.db2.gz JEUAWJXYHBJMDS-KXBFYZLASA-N 1 2 349.434 2.823 40 30 EFEBLO C#CCOc1ccc(NC(=O)NCc2[nH+]ccn2CC(C)C)cc1 ZINC000096434760 473414454 /nfs/dbraw/zinc/41/44/54/473414454.db2.gz TYQRWTUGXUKEHB-UHFFFAOYSA-N 1 2 326.400 2.873 40 30 EFEBLO Cc1cccc(NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000274232017 473768341 /nfs/dbraw/zinc/76/83/41/473768341.db2.gz YHSGGLJKPVXQJZ-UHFFFAOYSA-N 1 2 335.411 2.611 40 30 EFEBLO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(CCO[C@H]2CCCCO2)CC1 ZINC000225531865 474223132 /nfs/dbraw/zinc/22/31/32/474223132.db2.gz PGVPDUWMMAECOX-PXNSSMCTSA-N 1 2 343.471 2.780 40 30 EFEBLO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000176193288 474404656 /nfs/dbraw/zinc/40/46/56/474404656.db2.gz KFEBITBLXBSHMQ-CYBMUJFWSA-N 1 2 346.374 2.606 40 30 EFEBLO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000176193288 474404663 /nfs/dbraw/zinc/40/46/63/474404663.db2.gz KFEBITBLXBSHMQ-CYBMUJFWSA-N 1 2 346.374 2.606 40 30 EFEBLO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000176193274 474405199 /nfs/dbraw/zinc/40/51/99/474405199.db2.gz KFEBITBLXBSHMQ-ZDUSSCGKSA-N 1 2 346.374 2.606 40 30 EFEBLO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000176193274 474405203 /nfs/dbraw/zinc/40/52/03/474405203.db2.gz KFEBITBLXBSHMQ-ZDUSSCGKSA-N 1 2 346.374 2.606 40 30 EFEBLO CCCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013556189 519887089 /nfs/dbraw/zinc/88/70/89/519887089.db2.gz FEVLVPDPWRAHDH-UHFFFAOYSA-N 1 2 335.473 2.619 40 30 EFEBLO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000024118439 202114008 /nfs/dbraw/zinc/11/40/08/202114008.db2.gz BTXVYPQWGUXFJL-UHFFFAOYSA-N 1 2 335.407 2.525 40 30 EFEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC(C)C)CC1 ZINC000012116473 211295600 /nfs/dbraw/zinc/29/56/00/211295600.db2.gz JYNIWYVLMXKJPK-UHFFFAOYSA-N 1 2 326.444 2.963 40 30 EFEBLO N#Cc1cccc(C[N@H+]2Cc3nccn3C[C@H](COCC3CC3)C2)c1 ZINC000096187886 473329587 /nfs/dbraw/zinc/32/95/87/473329587.db2.gz QMVJVFUPXGJCCV-LJQANCHMSA-N 1 2 336.439 2.813 40 30 EFEBLO N#Cc1cccc(C[N@@H+]2Cc3nccn3C[C@H](COCC3CC3)C2)c1 ZINC000096187886 473329591 /nfs/dbraw/zinc/32/95/91/473329591.db2.gz QMVJVFUPXGJCCV-LJQANCHMSA-N 1 2 336.439 2.813 40 30 EFEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000015674079 471913935 /nfs/dbraw/zinc/91/39/35/471913935.db2.gz RHMMLRBJEDFCDE-MSOLQXFVSA-N 1 2 346.390 2.916 40 30 biogenic,in-vitro EFEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000015674079 471913941 /nfs/dbraw/zinc/91/39/41/471913941.db2.gz RHMMLRBJEDFCDE-MSOLQXFVSA-N 1 2 346.390 2.916 40 30 biogenic,in-vitro EFEBLO Cc1ccc([C@@H](CNc2oc(CF)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035681821 471996704 /nfs/dbraw/zinc/99/67/04/471996704.db2.gz OOEPMYFYAIRKRM-MRXNPFEDSA-N 1 2 344.390 2.810 40 30 EFEBLO N#Cc1ccc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c(F)c1 ZINC000060197046 472639503 /nfs/dbraw/zinc/63/95/03/472639503.db2.gz IHTVUHGVJQOQHC-UHFFFAOYSA-N 1 2 335.386 2.667 40 30 EFEBLO N#Cc1c(CN2CC[NH+](Cc3ccccn3)CC2)cn2ccccc12 ZINC000073350009 472801620 /nfs/dbraw/zinc/80/16/20/472801620.db2.gz VECOYFZLWSBCCW-UHFFFAOYSA-N 1 2 331.423 2.524 40 30 EFEBLO CS(=O)(=O)C[C@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000096492364 473447729 /nfs/dbraw/zinc/44/77/29/473447729.db2.gz BJWBKYABMDIFPE-KRWDZBQOSA-N 1 2 332.400 2.573 40 30 EFEBLO CN(C)c1[nH+]cccc1O[C@H]1CCN(c2c(C#N)cccc2C#N)C1 ZINC000252482155 474667883 /nfs/dbraw/zinc/66/78/83/474667883.db2.gz CZTAUPIWUWEMPR-INIZCTEOSA-N 1 2 333.395 2.549 40 30 EFEBLO CN(C)c1[nH+]cccc1O[C@@H]1CCN(c2c(C#N)cccc2C#N)C1 ZINC000252482156 474667940 /nfs/dbraw/zinc/66/79/40/474667940.db2.gz CZTAUPIWUWEMPR-MRXNPFEDSA-N 1 2 333.395 2.549 40 30 EFEBLO N#Cc1c(N)[nH+]c2c(c3ccccn3c2C(=O)c2ccccc2)c1N ZINC000257173262 474924873 /nfs/dbraw/zinc/92/48/73/474924873.db2.gz HXZLJWBARQDHRG-UHFFFAOYSA-N 1 2 327.347 2.755 40 30 EFEBLO C[C@@H]1CCN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000280449363 475025519 /nfs/dbraw/zinc/02/55/19/475025519.db2.gz RHFDVBWDGHCFCL-MNEFBYGVSA-N 1 2 347.422 2.547 40 30 EFEBLO C[C@@H]1CCN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)C[C@H]1n1cc[nH+]c1 ZINC000280449349 475026043 /nfs/dbraw/zinc/02/60/43/475026043.db2.gz RHFDVBWDGHCFCL-ATZDWAIDSA-N 1 2 347.422 2.547 40 30 EFEBLO CO[C@]1(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)CCOC1 ZINC000330015772 475184375 /nfs/dbraw/zinc/18/43/75/475184375.db2.gz ONMVHWITQNSJSY-MLGOLLRUSA-N 1 2 339.461 2.769 40 30 EFEBLO CO[C@]1(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)CCOC1 ZINC000330015772 475184381 /nfs/dbraw/zinc/18/43/81/475184381.db2.gz ONMVHWITQNSJSY-MLGOLLRUSA-N 1 2 339.461 2.769 40 30 EFEBLO CC[C@@H](C(=O)Nc1ccc(-n2cc[nH+]c2)nc1)N1CCO[C@@H](CC)C1 ZINC000330031565 475187917 /nfs/dbraw/zinc/18/79/17/475187917.db2.gz AIOKHNUPCUGNDN-HOTGVXAUSA-N 1 2 343.431 2.745 40 30 EFEBLO CCc1nc(C#N)cc(N[C@@H](c2[nH+]ccn2C)c2cccc(OC)c2)n1 ZINC000585141510 479298991 /nfs/dbraw/zinc/29/89/91/479298991.db2.gz AWVSGAREFZJBKA-GOSISDBHSA-N 1 2 348.410 2.854 40 30 EFEBLO C=CCS(=O)(=O)N1CCC(c2[nH+]c(C)n3c(C)csc23)CC1 ZINC000019240578 212008701 /nfs/dbraw/zinc/00/87/01/212008701.db2.gz MSAFXXFPKMIIRI-UHFFFAOYSA-N 1 2 339.486 2.708 40 30 EFEBLO N#Cc1nccnc1N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000078979666 217162908 /nfs/dbraw/zinc/16/29/08/217162908.db2.gz IZWBMLZHUUDCMS-UHFFFAOYSA-N 1 2 347.344 2.689 40 30 EFEBLO C[C@@H](c1cccnc1)[NH+]1CCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000079353249 217213341 /nfs/dbraw/zinc/21/33/41/217213341.db2.gz HJRLPAAKOVTEOE-INIZCTEOSA-N 1 2 326.444 2.761 40 30 EFEBLO C=CCN1CC[C@H]([NH2+][C@H](C(=O)Nc2ccccc2)c2ccccc2)C1=O ZINC000252509737 258015505 /nfs/dbraw/zinc/01/55/05/258015505.db2.gz YUNWVFIQIZNGLP-OALUTQOASA-N 1 2 349.434 2.743 40 30 EFEBLO Cc1cccc(N2CC[NH+](CC(=O)Nc3ccc(C#N)cc3)CC2)c1C ZINC000057380633 132200514 /nfs/dbraw/zinc/20/05/14/132200514.db2.gz GHDBSXOBCSJXOC-UHFFFAOYSA-N 1 2 348.450 2.936 40 30 EFEBLO Cc1ccc(C[NH+](C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000154048912 323220288 /nfs/dbraw/zinc/22/02/88/323220288.db2.gz AOAIIMNLLDBWTO-UHFFFAOYSA-N 1 2 347.415 2.868 40 30 EFEBLO C#CCn1cc(C[N@@H+](C)Cc2cn(C)nc2C2CCCCC2)cn1 ZINC000097373007 472493671 /nfs/dbraw/zinc/49/36/71/472493671.db2.gz HRVLZSACVBZAIS-UHFFFAOYSA-N 1 2 325.460 2.930 40 30 EFEBLO C#CCn1cc(C[N@H+](C)Cc2cn(C)nc2C2CCCCC2)cn1 ZINC000097373007 472493677 /nfs/dbraw/zinc/49/36/77/472493677.db2.gz HRVLZSACVBZAIS-UHFFFAOYSA-N 1 2 325.460 2.930 40 30 EFEBLO N#Cc1c(N2CCN(c3cccc[nH+]3)CC2)nsc1-c1cccnc1 ZINC000046088213 472510354 /nfs/dbraw/zinc/51/03/54/472510354.db2.gz JKHRCBLVAJOKMM-UHFFFAOYSA-N 1 2 348.435 2.798 40 30 EFEBLO N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCc3[nH+]c[nH]c3C2)CC1 ZINC000225514046 474221567 /nfs/dbraw/zinc/22/15/67/474221567.db2.gz ZVHKBJPXUWANIO-HNNXBMFYSA-N 1 2 334.423 2.599 40 30 EFEBLO N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCc3[nH]c[nH+]c3C2)CC1 ZINC000225514046 474221574 /nfs/dbraw/zinc/22/15/74/474221574.db2.gz ZVHKBJPXUWANIO-HNNXBMFYSA-N 1 2 334.423 2.599 40 30 EFEBLO Cn1cc(-c2cc(C[N@@H+]3CCO[C@H](c4cccc(C#N)c4)C3)on2)cn1 ZINC000253421586 474749566 /nfs/dbraw/zinc/74/95/66/474749566.db2.gz YMALSBKEEABAIE-IBGZPJMESA-N 1 2 349.394 2.520 40 30 EFEBLO Cn1cc(-c2cc(C[N@H+]3CCO[C@H](c4cccc(C#N)c4)C3)on2)cn1 ZINC000253421586 474749571 /nfs/dbraw/zinc/74/95/71/474749571.db2.gz YMALSBKEEABAIE-IBGZPJMESA-N 1 2 349.394 2.520 40 30 EFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2CC ZINC000261364883 474973907 /nfs/dbraw/zinc/97/39/07/474973907.db2.gz OLPDXSSJKUFXDO-AWEZNQCLSA-O 1 2 343.432 2.690 40 30 EFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2CC ZINC000261364884 474974193 /nfs/dbraw/zinc/97/41/93/474974193.db2.gz OLPDXSSJKUFXDO-CQSZACIVSA-O 1 2 343.432 2.690 40 30 EFEBLO CO[C@]1(C(=O)Nc2nc(C[N@@H+]3CCC[C@H](C)C3)cs2)CCOC1 ZINC000330015770 475184230 /nfs/dbraw/zinc/18/42/30/475184230.db2.gz ONMVHWITQNSJSY-BLLLJJGKSA-N 1 2 339.461 2.769 40 30 EFEBLO CO[C@]1(C(=O)Nc2nc(C[N@H+]3CCC[C@H](C)C3)cs2)CCOC1 ZINC000330015770 475184235 /nfs/dbraw/zinc/18/42/35/475184235.db2.gz ONMVHWITQNSJSY-BLLLJJGKSA-N 1 2 339.461 2.769 40 30 EFEBLO CCOC(=O)c1sc(NC(=O)C[NH+]2CCCCCC2)c(C#N)c1C ZINC000408582043 476968642 /nfs/dbraw/zinc/96/86/42/476968642.db2.gz LJBURIRSBMASJH-UHFFFAOYSA-N 1 2 349.456 2.919 40 30 EFEBLO COc1ccc(C[N@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1F ZINC000036646754 213107276 /nfs/dbraw/zinc/10/72/76/213107276.db2.gz MAIQHHXPBSWSLR-UHFFFAOYSA-N 1 2 345.374 2.986 40 30 EFEBLO COc1ccc(C[N@@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1F ZINC000036646754 213107280 /nfs/dbraw/zinc/10/72/80/213107280.db2.gz MAIQHHXPBSWSLR-UHFFFAOYSA-N 1 2 345.374 2.986 40 30 EFEBLO Cc1ccc(-c2nc(C#N)c(NC[C@H](C)[NH+]3CCOCC3)o2)cc1 ZINC000032624737 212820297 /nfs/dbraw/zinc/82/02/97/212820297.db2.gz ZCZICQAOWVYEEL-AWEZNQCLSA-N 1 2 326.400 2.654 40 30 EFEBLO N#Cc1ccc(N2CC[NH+](Cc3nc(-c4ccccc4)co3)CC2)cn1 ZINC000301504108 268118915 /nfs/dbraw/zinc/11/89/15/268118915.db2.gz HZNYWKXJRVAVQM-UHFFFAOYSA-N 1 2 345.406 2.930 40 30 EFEBLO N#Cc1cc2c(nc1NCc1ccc[nH+]c1N1CCOCC1)CCCC2 ZINC000095452066 473206957 /nfs/dbraw/zinc/20/69/57/473206957.db2.gz GNRVAIGWNIFPOK-UHFFFAOYSA-N 1 2 349.438 2.676 40 30 EFEBLO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1F ZINC000044890276 472347758 /nfs/dbraw/zinc/34/77/58/472347758.db2.gz BOUYDBNTOJWMEZ-QGZVFWFLSA-N 1 2 334.354 2.950 40 30 EFEBLO CC(C)(C)OC(=O)N1CCC2(CC[N@@H+]2C[C@@H](C#N)CCC#N)CC1 ZINC000193751314 473806905 /nfs/dbraw/zinc/80/69/05/473806905.db2.gz PLLLZLLJIZUDMW-OAHLLOKOSA-N 1 2 332.448 2.905 40 30 EFEBLO CC(C)(C)OC(=O)N1CCC2(CC[N@H+]2C[C@@H](C#N)CCC#N)CC1 ZINC000193751314 473806914 /nfs/dbraw/zinc/80/69/14/473806914.db2.gz PLLLZLLJIZUDMW-OAHLLOKOSA-N 1 2 332.448 2.905 40 30 EFEBLO N#CCc1cccc(C(=O)N(CC[NH+]2CCOCC2)c2ccccc2)c1 ZINC000195343389 474062197 /nfs/dbraw/zinc/06/21/97/474062197.db2.gz XOQARKIAAFVUQS-UHFFFAOYSA-N 1 2 349.434 2.732 40 30 EFEBLO CN(C)c1[nH+]cccc1O[C@H]1CCN(c2ccc(Cl)c(C#N)n2)C1 ZINC000241435132 474555375 /nfs/dbraw/zinc/55/53/75/474555375.db2.gz NKWPHEBXXWNQFB-LBPRGKRZSA-N 1 2 343.818 2.725 40 30 EFEBLO C[C@@H]1CCN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000280449358 475025207 /nfs/dbraw/zinc/02/52/07/475025207.db2.gz RHFDVBWDGHCFCL-LZQZEXGQSA-N 1 2 347.422 2.547 40 30 EFEBLO CO[C@@]1(C(=O)Nc2nc(C[N@@H+]3CCC[C@H](C)C3)cs2)CCOC1 ZINC000330015771 475184396 /nfs/dbraw/zinc/18/43/96/475184396.db2.gz ONMVHWITQNSJSY-LRDDRELGSA-N 1 2 339.461 2.769 40 30 EFEBLO CO[C@@]1(C(=O)Nc2nc(C[N@H+]3CCC[C@H](C)C3)cs2)CCOC1 ZINC000330015771 475184406 /nfs/dbraw/zinc/18/44/06/475184406.db2.gz ONMVHWITQNSJSY-LRDDRELGSA-N 1 2 339.461 2.769 40 30 EFEBLO Cc1cc(CNc2ccc(N3CCC(CO)CC3)c[nH+]2)ccc1C#N ZINC000390835272 476806233 /nfs/dbraw/zinc/80/62/33/476806233.db2.gz ITAKDGJYTPIDBJ-UHFFFAOYSA-N 1 2 336.439 2.504 40 30 EFEBLO C=CCNC(=O)C1CCN(c2cc(C)[nH+]c(-c3ccccc3)n2)CC1 ZINC000005000445 518883896 /nfs/dbraw/zinc/88/38/96/518883896.db2.gz WLZCYEIMLCOZHZ-UHFFFAOYSA-N 1 2 336.439 2.971 40 30 EFEBLO NC(=[NH+]OCC(=O)NCCC1=CCCCC1)c1ccc(Cl)cc1 ZINC000021585819 526810579 /nfs/dbraw/zinc/81/05/79/526810579.db2.gz PWYJPRURXCEFBE-UHFFFAOYSA-N 1 2 335.835 2.984 40 30 EFEBLO C[N@H+](CCC(=O)Nc1ccccc1C#N)Cc1nccn1C(F)F ZINC000072765361 216303916 /nfs/dbraw/zinc/30/39/16/216303916.db2.gz JJMCESZAAZYWKI-UHFFFAOYSA-N 1 2 333.342 2.610 40 30 EFEBLO C[N@@H+](CCC(=O)Nc1ccccc1C#N)Cc1nccn1C(F)F ZINC000072765361 216303919 /nfs/dbraw/zinc/30/39/19/216303919.db2.gz JJMCESZAAZYWKI-UHFFFAOYSA-N 1 2 333.342 2.610 40 30 EFEBLO COc1c(C)c[nH+]c(CNC(=O)NCc2ccc(C#N)cc2F)c1C ZINC000096404263 473381781 /nfs/dbraw/zinc/38/17/81/473381781.db2.gz MMYAAFATIFLXIQ-UHFFFAOYSA-N 1 2 342.374 2.717 40 30 EFEBLO C[NH+](C)[C@H](CNc1ncc([N+](=O)[O-])cc1C#N)c1c(F)cccc1F ZINC000096406532 473384591 /nfs/dbraw/zinc/38/45/91/473384591.db2.gz UVSAYJCLRANBAF-CQSZACIVSA-N 1 2 347.325 2.854 40 30 EFEBLO COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000096412382 473391334 /nfs/dbraw/zinc/39/13/34/473391334.db2.gz JEUAWJXYHBJMDS-BEFAXECRSA-N 1 2 349.434 2.823 40 30 EFEBLO COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC000096412382 473391341 /nfs/dbraw/zinc/39/13/41/473391341.db2.gz JEUAWJXYHBJMDS-BEFAXECRSA-N 1 2 349.434 2.823 40 30 EFEBLO O=C(COc1ccccc1)/N=C1\[NH+]=C2N=CC=CN2Cc2ccccc21 ZINC000015634788 471912753 /nfs/dbraw/zinc/91/27/53/471912753.db2.gz NCVQONLSLCPZGT-QOCHGBHMSA-N 1 2 344.374 2.809 40 30 EFEBLO N#Cc1cccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCCC2)c1 ZINC000057710389 472464344 /nfs/dbraw/zinc/46/43/44/472464344.db2.gz YAVQNMBQXIPLNK-IBGZPJMESA-N 1 2 344.422 2.778 40 30 EFEBLO C[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000078463518 472718019 /nfs/dbraw/zinc/71/80/19/472718019.db2.gz ZIDLYSNMGUUUKZ-ZDUSSCGKSA-N 1 2 327.819 2.885 40 30 EFEBLO C[C@H](O[NH+]=C(N)Cc1ccccc1Cl)C(=O)N1CCC(C)CC1 ZINC000078695973 472755134 /nfs/dbraw/zinc/75/51/34/472755134.db2.gz SKGYSTZWCCJIKK-ZDUSSCGKSA-N 1 2 337.851 2.818 40 30 EFEBLO CC(C)(C)OC(=O)N1CCC2(CC[N@@H+]2C[C@H](C#N)CCC#N)CC1 ZINC000193751303 473806350 /nfs/dbraw/zinc/80/63/50/473806350.db2.gz PLLLZLLJIZUDMW-HNNXBMFYSA-N 1 2 332.448 2.905 40 30 EFEBLO CC(C)(C)OC(=O)N1CCC2(CC[N@H+]2C[C@H](C#N)CCC#N)CC1 ZINC000193751303 473806356 /nfs/dbraw/zinc/80/63/56/473806356.db2.gz PLLLZLLJIZUDMW-HNNXBMFYSA-N 1 2 332.448 2.905 40 30 EFEBLO CCOC1CC(CNc2cc(Cl)ccc2C#N)([NH+]2CCOCC2)C1 ZINC000241439931 474555267 /nfs/dbraw/zinc/55/52/67/474555267.db2.gz NNNHUGDNSUEOCC-UHFFFAOYSA-N 1 2 349.862 2.893 40 30 EFEBLO N#Cc1cccc(N2CCc3c([nH+]cn3CCc3ccccc3)C2)n1 ZINC000253426075 474750884 /nfs/dbraw/zinc/75/08/84/474750884.db2.gz AYZMKEVYHGTJIV-UHFFFAOYSA-N 1 2 329.407 2.955 40 30 EFEBLO C[C@@H]1CCN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)C[C@H]1n1cc[nH+]c1 ZINC000280449354 475025576 /nfs/dbraw/zinc/02/55/76/475025576.db2.gz RHFDVBWDGHCFCL-AYOQOUSVSA-N 1 2 347.422 2.547 40 30 EFEBLO C=CC[C@H](CC)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)[nH+]c1 ZINC000252492467 534372230 /nfs/dbraw/zinc/37/22/30/534372230.db2.gz MNBWLVIEFOTGLF-INMHGKMJSA-N 1 2 346.475 2.849 40 30 EFEBLO Cn1cc[nH+]c1[C@H](NC(=O)N1CCc2c(CC#N)cccc2C1)C1CC1 ZINC000585123258 546371995 /nfs/dbraw/zinc/37/19/95/546371995.db2.gz NAIKMPBGLCBTPD-GOSISDBHSA-N 1 2 349.438 2.705 40 30 EFEBLO Cn1cc[nH+]c1[C@@H](NC(=O)N1CCc2c(CC#N)cccc2C1)C1CC1 ZINC000585123259 546372030 /nfs/dbraw/zinc/37/20/30/546372030.db2.gz NAIKMPBGLCBTPD-SFHVURJKSA-N 1 2 349.438 2.705 40 30 EFEBLO NC(=[NH2+])Nc1nc2ccccc2n1C(=O)Nc1cccc(Cl)c1 ZINC000033369504 202260059 /nfs/dbraw/zinc/26/00/59/202260059.db2.gz QIFMQEUGBMGYKE-UHFFFAOYSA-N 1 2 328.763 2.675 40 30 EFEBLO O=C(NC[C@@H]1CCCn2cc[nH+]c21)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000329535198 241391462 /nfs/dbraw/zinc/39/14/62/241391462.db2.gz LHEYQTUHDYWZQM-DZGCQCFKSA-N 1 2 328.420 2.625 40 30 EFEBLO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C)CC2)c(C#N)c1C ZINC000409385464 242565023 /nfs/dbraw/zinc/56/50/23/242565023.db2.gz MDBMHGOHARIBFW-UHFFFAOYSA-N 1 2 349.456 2.775 40 30 EFEBLO C=CCN1CC[C@@H]([NH2+][C@H](C(=O)Nc2ccccc2)c2ccccc2)C1=O ZINC000252509736 258015381 /nfs/dbraw/zinc/01/53/81/258015381.db2.gz YUNWVFIQIZNGLP-MOPGFXCFSA-N 1 2 349.434 2.743 40 30 EFEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000038203747 132396432 /nfs/dbraw/zinc/39/64/32/132396432.db2.gz QVSDOJJQSXONRG-AQTBWJFISA-N 1 2 326.356 2.877 40 30 EFEBLO C=CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)CCc2ccccc2)C1 ZINC000096187857 473329042 /nfs/dbraw/zinc/32/90/42/473329042.db2.gz SISVOMCXTHUZEZ-SFHVURJKSA-N 1 2 339.439 2.677 40 30 EFEBLO COc1ccccc1N1CC[NH+]([C@@H]2c3ccccc3C/C2=N\O)CC1 ZINC000006398761 471543279 /nfs/dbraw/zinc/54/32/79/471543279.db2.gz GREUMLUNNGVTLB-VBIUYMIYSA-N 1 2 337.423 2.945 40 30 EFEBLO C[N@H+](CCOc1ccccc1F)CC(=O)Nc1sccc1C#N ZINC000015046915 471887147 /nfs/dbraw/zinc/88/71/47/471887147.db2.gz UARGCQHYXPOACY-UHFFFAOYSA-N 1 2 333.388 2.708 40 30 EFEBLO C[N@@H+](CCOc1ccccc1F)CC(=O)Nc1sccc1C#N ZINC000015046915 471887149 /nfs/dbraw/zinc/88/71/49/471887149.db2.gz UARGCQHYXPOACY-UHFFFAOYSA-N 1 2 333.388 2.708 40 30 EFEBLO CN(C)c1ccc(C=[NH+]NC(=S)Nc2ccc3c[nH]nc3c2)cc1 ZINC000056687756 472345118 /nfs/dbraw/zinc/34/51/18/472345118.db2.gz PKIBBPUFYZSXSL-ZDLGFXPLSA-N 1 2 338.440 2.949 40 30 EFEBLO Cc1cc(C)cc([C@@H](O)CNC(=O)NCc2[nH+]ccn2CC(C)C)c1 ZINC000330031946 475187562 /nfs/dbraw/zinc/18/75/62/475187562.db2.gz GMPGTIZVSGSSTR-KRWDZBQOSA-N 1 2 344.459 2.893 40 30 EFEBLO N#Cc1cccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCC2)c1 ZINC000057710387 214442039 /nfs/dbraw/zinc/44/20/39/214442039.db2.gz YAVQNMBQXIPLNK-LJQANCHMSA-N 1 2 344.422 2.778 40 30 EFEBLO N#Cc1ccc(NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)nc1 ZINC000040480092 213315332 /nfs/dbraw/zinc/31/53/32/213315332.db2.gz LKOMNUAAMRNBAD-KRWDZBQOSA-N 1 2 326.375 2.578 40 30 EFEBLO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000023717420 212391868 /nfs/dbraw/zinc/39/18/68/212391868.db2.gz UAHGHNCGITZEQA-UHFFFAOYSA-N 1 2 349.434 2.833 40 30 EFEBLO Oc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1O ZINC000019882191 212080127 /nfs/dbraw/zinc/08/01/27/212080127.db2.gz RMYFYIJDLOJRBB-UDWIEESQSA-N 1 2 345.830 2.903 40 30 EFEBLO Cc1c(C[NH+]2CCN(c3ccc(C#N)cc3F)CC2)cc(C#N)n1C ZINC000092596991 218153907 /nfs/dbraw/zinc/15/39/07/218153907.db2.gz UZZDNUQJMIZJRF-UHFFFAOYSA-N 1 2 337.402 2.538 40 30 EFEBLO C[C@@](O)(C[NH+]1CCN(c2ccc(C#N)cc2Cl)CC1)C(F)(F)F ZINC000281327714 267114162 /nfs/dbraw/zinc/11/41/62/267114162.db2.gz LQLNGMKXMVGWQC-CQSZACIVSA-N 1 2 347.768 2.647 40 30 EFEBLO C/C(=N\C[C@@H](C)[NH3+])c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000004261431 277731858 /nfs/dbraw/zinc/73/18/58/277731858.db2.gz DFAFWTOHFOKUJH-JPHFOSBYSA-N 1 2 335.407 2.853 40 30 EFEBLO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(C#N)c1)c1cccc(F)c1 ZINC000029080078 472248360 /nfs/dbraw/zinc/24/83/60/472248360.db2.gz VNDXFWDFOLWKQO-QGZVFWFLSA-N 1 2 334.354 2.950 40 30 EFEBLO Cc1sc(NC(=O)C[N@H+](Cc2cnn(C)c2)C(C)C)c(C#N)c1C ZINC000096455896 473430631 /nfs/dbraw/zinc/43/06/31/473430631.db2.gz NCVTZEBUQOYNRU-UHFFFAOYSA-N 1 2 345.472 2.819 40 30 EFEBLO Cc1sc(NC(=O)C[N@@H+](Cc2cnn(C)c2)C(C)C)c(C#N)c1C ZINC000096455896 473430634 /nfs/dbraw/zinc/43/06/34/473430634.db2.gz NCVTZEBUQOYNRU-UHFFFAOYSA-N 1 2 345.472 2.819 40 30 EFEBLO N#Cc1ccc(CNC(=O)C[NH+]2CCC(C(F)(F)F)CC2)c(F)c1 ZINC000096495813 473451043 /nfs/dbraw/zinc/45/10/43/473451043.db2.gz DEOMEYKWBBYWBA-UHFFFAOYSA-N 1 2 343.324 2.588 40 30 EFEBLO [NH2+]=C(Nc1cccc(Br)c1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225236335 474206206 /nfs/dbraw/zinc/20/62/06/474206206.db2.gz BQBUHYTUUDCYIQ-UHFFFAOYSA-N 1 2 336.149 2.811 40 30 EFEBLO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(CCO[C@H]2CCCCO2)CC1 ZINC000225531897 474222594 /nfs/dbraw/zinc/22/25/94/474222594.db2.gz PGVPDUWMMAECOX-XLIONFOSSA-N 1 2 343.471 2.780 40 30 EFEBLO CC[C@H](C(=O)Nc1ccc(-n2cc[nH+]c2)nc1)N1CCO[C@@H](CC)C1 ZINC000330031568 475188371 /nfs/dbraw/zinc/18/83/71/475188371.db2.gz AIOKHNUPCUGNDN-JKSUJKDBSA-N 1 2 343.431 2.745 40 30 EFEBLO CCO[C@@H]1C[C@H](NC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)C12CCC2 ZINC000329806515 535446729 /nfs/dbraw/zinc/44/67/29/535446729.db2.gz NYXHGALTUCFKBA-LSDHHAIUSA-N 1 2 332.448 2.851 40 30 EFEBLO Cc1oc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c(C#N)c1C ZINC000040481519 213315796 /nfs/dbraw/zinc/31/57/96/213315796.db2.gz IKJCSULEQIUZTD-UHFFFAOYSA-N 1 2 341.367 2.567 40 30 EFEBLO Cc1oc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c(C#N)c1C ZINC000040481519 213315800 /nfs/dbraw/zinc/31/58/00/213315800.db2.gz IKJCSULEQIUZTD-UHFFFAOYSA-N 1 2 341.367 2.567 40 30 EFEBLO [NH2+]=C(Nc1cccc(OC(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225236639 240232073 /nfs/dbraw/zinc/23/20/73/240232073.db2.gz OEJJLPLUTLIJIA-UHFFFAOYSA-N 1 2 341.249 2.947 40 30 EFEBLO C[C@H](c1cccnc1)[NH+]1CCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000079353255 217213562 /nfs/dbraw/zinc/21/35/62/217213562.db2.gz HJRLPAAKOVTEOE-MRXNPFEDSA-N 1 2 326.444 2.761 40 30 EFEBLO C=CCN1CC[C@@H]([NH2+][C@@H](C(=O)Nc2ccccc2)c2ccccc2)C1=O ZINC000252509739 258015417 /nfs/dbraw/zinc/01/54/17/258015417.db2.gz YUNWVFIQIZNGLP-RTBURBONSA-N 1 2 349.434 2.743 40 30 EFEBLO CCN(CC)C(=O)C=C(C)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005714936 276088840 /nfs/dbraw/zinc/08/88/40/276088840.db2.gz IMQHGBQSQRGSOP-XNTDXEJSSA-N 1 2 337.336 2.549 40 30 EFEBLO C[NH+](C)[C@@H](CNc1ncc([N+](=O)[O-])cc1C#N)c1c(F)cccc1F ZINC000096406531 473384019 /nfs/dbraw/zinc/38/40/19/473384019.db2.gz UVSAYJCLRANBAF-AWEZNQCLSA-N 1 2 347.325 2.854 40 30 EFEBLO CN(C)c1ccc(C=[NH+]NC(=S)Nc2ccc3c[nH]nc3c2)cc1 ZINC000013204933 471820851 /nfs/dbraw/zinc/82/08/51/471820851.db2.gz PKIBBPUFYZSXSL-VCHYOVAHSA-N 1 2 338.440 2.949 40 30 EFEBLO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(C#N)c1)c1cccc(F)c1 ZINC000029080075 472248066 /nfs/dbraw/zinc/24/80/66/472248066.db2.gz VNDXFWDFOLWKQO-KRWDZBQOSA-N 1 2 334.354 2.950 40 30 EFEBLO N#Cc1cccc(/C=C/C(=O)N2CC[NH+](Cc3cccc(O)c3)CC2)c1 ZINC000096454904 473430787 /nfs/dbraw/zinc/43/07/87/473430787.db2.gz MYGKYWMXRMAJDB-BQYQJAHWSA-N 1 2 347.418 2.621 40 30 EFEBLO N#Cc1ccnc(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000096472146 473437200 /nfs/dbraw/zinc/43/72/00/473437200.db2.gz HGTPKLYQOHSCKD-QPJJXVBHSA-N 1 2 349.394 2.697 40 30 EFEBLO Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)N1CCC(C#N)(c3ccccc3)CC1)C2 ZINC000225521398 474220633 /nfs/dbraw/zinc/22/06/33/474220633.db2.gz QRFFXPKQLNOAFH-INIZCTEOSA-N 1 2 348.450 2.907 40 30 EFEBLO Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)N1CCC(C#N)(c3ccccc3)CC1)CC2 ZINC000225521398 474220639 /nfs/dbraw/zinc/22/06/39/474220639.db2.gz QRFFXPKQLNOAFH-INIZCTEOSA-N 1 2 348.450 2.907 40 30 EFEBLO N#Cc1cc(NC[C@@H](c2cccc(F)c2)[NH+]2CCOCC2)ccn1 ZINC000283919241 474526262 /nfs/dbraw/zinc/52/62/62/474526262.db2.gz WZXLZTMLFICZFF-SFHVURJKSA-N 1 2 326.375 2.578 40 30 EFEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccccc2N2CCOCC2)cc1 ZINC000408908380 476973401 /nfs/dbraw/zinc/97/34/01/476973401.db2.gz BZSUGIJWBTVCHZ-QGOAFFKASA-N 1 2 326.356 2.877 40 30 EFEBLO N#Cc1ccsc1N1CC[C@H]([NH+]2CCC(OCC3CC3)CC2)C1=O ZINC000095409289 218345411 /nfs/dbraw/zinc/34/54/11/218345411.db2.gz XCLNETROZUNWLW-INIZCTEOSA-N 1 2 345.468 2.616 40 30 EFEBLO COc1ccccc1[C@H](NC(=O)c1cccc(C#N)c1)c1[nH+]ccn1C ZINC000022750137 264003434 /nfs/dbraw/zinc/00/34/34/264003434.db2.gz XJULQNZMJKVBHO-SFHVURJKSA-N 1 2 346.390 2.820 40 30 EFEBLO CN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000096111901 290320454 /nfs/dbraw/zinc/32/04/54/290320454.db2.gz CJLDTNAIHXHCPW-WMZOPIPTSA-N 1 2 333.391 2.557 40 30 biogenic,in-vitro EFEBLO CN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000096111901 290320457 /nfs/dbraw/zinc/32/04/57/290320457.db2.gz CJLDTNAIHXHCPW-WMZOPIPTSA-N 1 2 333.391 2.557 40 30 biogenic,in-vitro EFEBLO N#Cc1ccc(C[N@@H+](CC(N)=O)C2CCCC2)c(Br)c1 ZINC000096496395 303190383 /nfs/dbraw/zinc/19/03/83/303190383.db2.gz GRCWECIGXUSAGE-UHFFFAOYSA-N 1 2 336.233 2.551 40 30 EFEBLO N#Cc1ccc(C[N@H+](CC(N)=O)C2CCCC2)c(Br)c1 ZINC000096496395 303190384 /nfs/dbraw/zinc/19/03/84/303190384.db2.gz GRCWECIGXUSAGE-UHFFFAOYSA-N 1 2 336.233 2.551 40 30 EFEBLO COC(=O)[C@H](c1cccc(C#N)c1)[NH+]1CCC(OCC2CC2)CC1 ZINC000083216411 473333416 /nfs/dbraw/zinc/33/34/16/473333416.db2.gz APAUEIGNXFLCJU-SFHVURJKSA-N 1 2 328.412 2.663 40 30 EFEBLO C#CCNC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000007245489 471600018 /nfs/dbraw/zinc/60/00/18/471600018.db2.gz OXNMEMJMJGRHKJ-UHFFFAOYSA-N 1 2 346.415 2.877 40 30 EFEBLO CC[C@H](C)NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013522482 471832283 /nfs/dbraw/zinc/83/22/83/471832283.db2.gz ZDKRRISQBLLVLG-ZDUSSCGKSA-N 1 2 335.473 2.617 40 30 EFEBLO C#CCN1c2ccccc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635149 471836339 /nfs/dbraw/zinc/83/63/39/471836339.db2.gz QHGYTUFJVGVOOP-NRFANRHFSA-N 1 2 327.387 2.537 40 30 EFEBLO C[C@@H](O[NH+]=C(N)Cc1ccccc1Cl)C(=O)N1CCC(C)CC1 ZINC000078695969 472755300 /nfs/dbraw/zinc/75/53/00/472755300.db2.gz SKGYSTZWCCJIKK-CYBMUJFWSA-N 1 2 337.851 2.818 40 30 EFEBLO C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000096435296 473413891 /nfs/dbraw/zinc/41/38/91/473413891.db2.gz SCPQKJUIGLPIHN-CYBMUJFWSA-N 1 2 342.374 2.972 40 30 EFEBLO CO[C@H](C)c1nc(CN2CC[NH+](Cc3ccc(C#N)o3)CC2)cs1 ZINC000096490104 473446150 /nfs/dbraw/zinc/44/61/50/473446150.db2.gz JIVCCONHDAMUJY-CYBMUJFWSA-N 1 2 346.456 2.633 40 30 EFEBLO N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)CC1 ZINC000225514019 474221501 /nfs/dbraw/zinc/22/15/01/474221501.db2.gz ZVHKBJPXUWANIO-OAHLLOKOSA-N 1 2 334.423 2.599 40 30 EFEBLO N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)CC1 ZINC000225514019 474221505 /nfs/dbraw/zinc/22/15/05/474221505.db2.gz ZVHKBJPXUWANIO-OAHLLOKOSA-N 1 2 334.423 2.599 40 30 EFEBLO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(CCO[C@@H]2CCCCO2)CC1 ZINC000225531801 474222620 /nfs/dbraw/zinc/22/26/20/474222620.db2.gz PGVPDUWMMAECOX-FXAWDEMLSA-N 1 2 343.471 2.780 40 30 EFEBLO CCO[C@@H]1C[C@@H](NC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)C12CCC2 ZINC000329806514 475136911 /nfs/dbraw/zinc/13/69/11/475136911.db2.gz NYXHGALTUCFKBA-HUUCEWRRSA-N 1 2 332.448 2.851 40 30 EFEBLO CO[C@@]1(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)CCOC1 ZINC000330015773 475185213 /nfs/dbraw/zinc/18/52/13/475185213.db2.gz ONMVHWITQNSJSY-WBMJQRKESA-N 1 2 339.461 2.769 40 30 EFEBLO CO[C@@]1(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)CCOC1 ZINC000330015773 475185221 /nfs/dbraw/zinc/18/52/21/475185221.db2.gz ONMVHWITQNSJSY-WBMJQRKESA-N 1 2 339.461 2.769 40 30 EFEBLO CCc1nc(C#N)cc(N[C@H](c2[nH+]ccn2C)c2cccc(OC)c2)n1 ZINC000585141511 479298706 /nfs/dbraw/zinc/29/87/06/479298706.db2.gz AWVSGAREFZJBKA-SFHVURJKSA-N 1 2 348.410 2.854 40 30 EFEBLO C=C(C)CN1CC[NH+](Cc2c[nH]nc2-c2cccc(OC)c2)CC1 ZINC000022913438 518603611 /nfs/dbraw/zinc/60/36/11/518603611.db2.gz AWOOEXQSTMXIKX-UHFFFAOYSA-N 1 2 326.444 2.779 40 30 EFEBLO COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000096412384 218768822 /nfs/dbraw/zinc/76/88/22/218768822.db2.gz JEUAWJXYHBJMDS-DNVCBOLYSA-N 1 2 349.434 2.823 40 30 EFEBLO COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC000096412384 218768824 /nfs/dbraw/zinc/76/88/24/218768824.db2.gz JEUAWJXYHBJMDS-DNVCBOLYSA-N 1 2 349.434 2.823 40 30 EFEBLO COc1ccccc1C[NH+]1CCN(c2snc(C)c2C#N)CC1 ZINC000288099972 266898817 /nfs/dbraw/zinc/89/88/17/266898817.db2.gz WVDMWEXGXMZYJI-UHFFFAOYSA-N 1 2 328.441 2.654 40 30 EFEBLO N#Cc1ccc(C[NH+]2CCN(c3ccc(Br)cn3)CC2)o1 ZINC000096489701 473445764 /nfs/dbraw/zinc/44/57/64/473445764.db2.gz LOYJELJHJNMMFG-UHFFFAOYSA-N 1 2 347.216 2.631 40 30 EFEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@H+](Cc2ccc(OC)cc2)C1 ZINC000096187835 473329023 /nfs/dbraw/zinc/32/90/23/473329023.db2.gz XPQKHEAJIVBJPW-KRWDZBQOSA-N 1 2 327.428 2.726 40 30 EFEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000096187835 473329028 /nfs/dbraw/zinc/32/90/28/473329028.db2.gz XPQKHEAJIVBJPW-KRWDZBQOSA-N 1 2 327.428 2.726 40 30 EFEBLO C=CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)CCc2ccccc2)C1 ZINC000096187856 473329680 /nfs/dbraw/zinc/32/96/80/473329680.db2.gz SISVOMCXTHUZEZ-GOSISDBHSA-N 1 2 339.439 2.677 40 30 EFEBLO Cc1ccccc1C[N@H+](C)Cc1nc2ccccc2c(=O)n1CC#N ZINC000010897590 471743346 /nfs/dbraw/zinc/74/33/46/471743346.db2.gz ZTWXVTNMZOZVMO-UHFFFAOYSA-N 1 2 332.407 2.861 40 30 EFEBLO Cc1ccccc1C[N@@H+](C)Cc1nc2ccccc2c(=O)n1CC#N ZINC000010897590 471743351 /nfs/dbraw/zinc/74/33/51/471743351.db2.gz ZTWXVTNMZOZVMO-UHFFFAOYSA-N 1 2 332.407 2.861 40 30 EFEBLO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)CC(c2cccs2)CC1=O ZINC000100432890 472527632 /nfs/dbraw/zinc/52/76/32/472527632.db2.gz SJIDCBRAMHIISY-UHFFFAOYSA-N 1 2 329.425 2.593 40 30 EFEBLO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)CC(c2cccs2)CC1=O ZINC000100432890 472527637 /nfs/dbraw/zinc/52/76/37/472527637.db2.gz SJIDCBRAMHIISY-UHFFFAOYSA-N 1 2 329.425 2.593 40 30 EFEBLO N#Cc1cccc(OCc2cccc(C(=O)NCCn3cc[nH+]c3)c2)c1 ZINC000079356352 472851711 /nfs/dbraw/zinc/85/17/11/472851711.db2.gz FHUAOPCSZFGTMQ-UHFFFAOYSA-N 1 2 346.390 2.764 40 30 EFEBLO N#Cc1ccc(COC(=O)C2C[NH+](Cc3ccc(C#N)cc3)C2)cc1 ZINC000079439815 472863450 /nfs/dbraw/zinc/86/34/50/472863450.db2.gz RZISGSRQRLYIOO-UHFFFAOYSA-N 1 2 331.375 2.605 40 30 EFEBLO Cc1cc(C)cc([C@H](O)CNC(=O)NCc2[nH+]ccn2CC(C)C)c1 ZINC000330031947 475187955 /nfs/dbraw/zinc/18/79/55/475187955.db2.gz GMPGTIZVSGSSTR-QGZVFWFLSA-N 1 2 344.459 2.893 40 30 EFEBLO S=C(N/[NH+]=C\c1ccc(N2CCOCC2)cc1)Nc1ccccc1 ZINC000409100960 476978835 /nfs/dbraw/zinc/97/88/35/476978835.db2.gz XKUPIRLWUFPVHN-RGEXLXHISA-N 1 2 340.452 2.844 40 30 EFEBLO C=CC[C@H](CC)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000252492468 534372255 /nfs/dbraw/zinc/37/22/55/534372255.db2.gz MNBWLVIEFOTGLF-UXLLHSPISA-N 1 2 346.475 2.849 40 30 EFEBLO N#CCc1ccc(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)cc1 ZINC000044842391 213650238 /nfs/dbraw/zinc/65/02/38/213650238.db2.gz MFBKDGLMIMKAJI-UHFFFAOYSA-N 1 2 335.407 2.837 40 30 EFEBLO N#Cc1ccc(NC[C@H](c2ccc(F)cc2)[NH+]2CCOCC2)nc1 ZINC000040480089 213315688 /nfs/dbraw/zinc/31/56/88/213315688.db2.gz LKOMNUAAMRNBAD-QGZVFWFLSA-N 1 2 326.375 2.578 40 30 EFEBLO O=C(NC[C@@H]1CCCn2cc[nH+]c21)N1CCCC[C@H]1c1cc[nH]n1 ZINC000329535199 241390700 /nfs/dbraw/zinc/39/07/00/241390700.db2.gz LHEYQTUHDYWZQM-ZFWWWQNUSA-N 1 2 328.420 2.625 40 30 EFEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)s2)cc1 ZINC000020754448 212169548 /nfs/dbraw/zinc/16/95/48/212169548.db2.gz MOVIHOGUTGTZFZ-LFIBNONCSA-N 1 2 332.385 2.939 40 30 EFEBLO N#Cc1ccsc1N1CC[C@@H]([NH+]2CCC(OCC3CC3)CC2)C1=O ZINC000095409290 218345311 /nfs/dbraw/zinc/34/53/11/218345311.db2.gz XCLNETROZUNWLW-MRXNPFEDSA-N 1 2 345.468 2.616 40 30 EFEBLO Cc1cc(C#N)nc(N2CC[NH+](Cc3ccc(F)cc3Cl)CC2)n1 ZINC000286004657 267315062 /nfs/dbraw/zinc/31/50/62/267315062.db2.gz DRILKSRDOOFAMK-UHFFFAOYSA-N 1 2 345.809 2.771 40 30 EFEBLO C=CCN1CCN(C(=O)Cc2cccc(OC)c2)Cc2ccc[nH+]c21 ZINC000096260847 473367506 /nfs/dbraw/zinc/36/75/06/473367506.db2.gz GKTIDEFIBGJBQB-UHFFFAOYSA-N 1 2 337.423 2.668 40 30 EFEBLO N#Cc1cccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCSCC2)c1 ZINC000253394567 474733950 /nfs/dbraw/zinc/73/39/50/474733950.db2.gz BGZSFNPQHVKVCF-MRXNPFEDSA-N 1 2 341.436 2.671 40 30 EFEBLO Cc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1 ZINC000409068108 476977372 /nfs/dbraw/zinc/97/73/72/476977372.db2.gz HIBUBZXARVJTND-YBFXNURJSA-N 1 2 341.371 2.581 40 30 EFEBLO C=CC[C@H](CC)NC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000252492469 534371694 /nfs/dbraw/zinc/37/16/94/534371694.db2.gz MNBWLVIEFOTGLF-ZOBUZTSGSA-N 1 2 346.475 2.849 40 30 EFEBLO Cc1cccn2cc(COC(=O)c3ccc(NC(=O)CC#N)cc3)[nH+]c12 ZINC000014674783 525473620 /nfs/dbraw/zinc/47/36/20/525473620.db2.gz SDBZXLNGLQWCHX-UHFFFAOYSA-N 1 2 348.362 2.852 40 30 EFEBLO N#Cc1ccc(N2CCc3c([nH+]cn3CCc3ccccc3)C2)cn1 ZINC000097371926 219016816 /nfs/dbraw/zinc/01/68/16/219016816.db2.gz MCMVUWPZOMMWOI-UHFFFAOYSA-N 1 2 329.407 2.955 40 30 EFEBLO COc1c2c(cc3c1[C@@H](Nc1ccccc1C#N)[N@H+](C)CC3)OCO2 ZINC000004000501 286188699 /nfs/dbraw/zinc/18/86/99/286188699.db2.gz CTFGTJIDRGRBCD-IBGZPJMESA-N 1 2 337.379 2.894 40 30 biogenic EFEBLO COc1c2c(cc3c1[C@@H](Nc1ccccc1C#N)[N@@H+](C)CC3)OCO2 ZINC000004000501 286188700 /nfs/dbraw/zinc/18/87/00/286188700.db2.gz CTFGTJIDRGRBCD-IBGZPJMESA-N 1 2 337.379 2.894 40 30 biogenic EFEBLO C=C(C)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000024585304 472060281 /nfs/dbraw/zinc/06/02/81/472060281.db2.gz RUYAUPBIUQCUJZ-UHFFFAOYSA-N 1 2 344.846 2.584 40 30 EFEBLO CCNC(=S)N/N=C/c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000107802430 472983018 /nfs/dbraw/zinc/98/30/18/472983018.db2.gz PZRYPFLLVASPDI-UDWIEESQSA-N 1 2 343.500 2.978 40 30 EFEBLO CN(C)c1[nH+]cccc1O[C@@H]1CCN(c2ccc(Cl)c(C#N)n2)C1 ZINC000241435131 474554285 /nfs/dbraw/zinc/55/42/85/474554285.db2.gz NKWPHEBXXWNQFB-GFCCVEGCSA-N 1 2 343.818 2.725 40 30 EFEBLO CC[C@H](C(=O)Nc1ccc(-n2cc[nH+]c2)nc1)N1CCO[C@H](CC)C1 ZINC000330031566 475188692 /nfs/dbraw/zinc/18/86/92/475188692.db2.gz AIOKHNUPCUGNDN-HZPDHXFCSA-N 1 2 343.431 2.745 40 30 EFEBLO CCNC1=[NH+]P(NCC)(NCC)=NC(C(Cl)(Cl)Cl)=N1 ZINC000409415761 476983984 /nfs/dbraw/zinc/98/39/84/476983984.db2.gz DBHANENDZCNKIG-UHFFFAOYSA-N 1 2 347.618 2.899 40 30 EFEBLO C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C1=O ZINC000409134087 476978881 /nfs/dbraw/zinc/97/88/81/476978881.db2.gz RTDHPDXYMODDOB-GHRIWEEISA-N 1 2 336.395 2.622 40 30 EFEBLO O=C(NCc1cccc(-n2cc[nH+]c2)c1)N1CCC2(C1)CCOCC2 ZINC000329810968 545840639 /nfs/dbraw/zinc/84/06/39/545840639.db2.gz RCDXDZWIIXJURN-UHFFFAOYSA-N 1 2 340.427 2.789 40 30 EFEBLO C/C(=N\C[C@H](C)[NH3+])c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000004261430 210154020 /nfs/dbraw/zinc/15/40/20/210154020.db2.gz DFAFWTOHFOKUJH-MDUHSQENSA-N 1 2 335.407 2.853 40 30 EFEBLO Cc1ccsc1C[N@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095435850 218378104 /nfs/dbraw/zinc/37/81/04/218378104.db2.gz MXQHTRXSXVQQGT-UHFFFAOYSA-N 1 2 334.466 2.834 40 30 EFEBLO Cc1ccsc1C[N@@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095435850 218378107 /nfs/dbraw/zinc/37/81/07/218378107.db2.gz MXQHTRXSXVQQGT-UHFFFAOYSA-N 1 2 334.466 2.834 40 30 EFEBLO N#Cc1ccc(S(=O)(=O)CCn2c[nH+]c3cc(F)c(F)cc32)cc1 ZINC000096450098 218833294 /nfs/dbraw/zinc/83/32/94/218833294.db2.gz MWJIHALQNBYWJI-UHFFFAOYSA-N 1 2 347.346 2.660 40 30 EFEBLO CC(=O)N1CC[NH+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC1 ZINC000096489430 218866821 /nfs/dbraw/zinc/86/68/21/218866821.db2.gz NDJHHXIAZBAZQY-UHFFFAOYSA-N 1 2 349.434 2.801 40 30 EFEBLO N#Cc1c[nH]c(C(=O)NCc2[nH+]ccn2CCCc2ccccc2)c1 ZINC000081933089 473272844 /nfs/dbraw/zinc/27/28/44/473272844.db2.gz JJPYVMLVTQORTQ-UHFFFAOYSA-N 1 2 333.395 2.646 40 30 EFEBLO C=CCOC[C@H]1Cn2ccnc2C[N@H+](Cc2ccc(OC)cc2)C1 ZINC000096187834 473329381 /nfs/dbraw/zinc/32/93/81/473329381.db2.gz XPQKHEAJIVBJPW-QGZVFWFLSA-N 1 2 327.428 2.726 40 30 EFEBLO C=CCOC[C@H]1Cn2ccnc2C[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000096187834 473329388 /nfs/dbraw/zinc/32/93/88/473329388.db2.gz XPQKHEAJIVBJPW-QGZVFWFLSA-N 1 2 327.428 2.726 40 30 EFEBLO CC[C@@H](C)NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013522478 471832066 /nfs/dbraw/zinc/83/20/66/471832066.db2.gz ZDKRRISQBLLVLG-CYBMUJFWSA-N 1 2 335.473 2.617 40 30 EFEBLO COC(=O)C=C(C)[NH2+]Nc1ccc(Br)cc1[N+](=O)[O-] ZINC000016136652 471926767 /nfs/dbraw/zinc/92/67/67/471926767.db2.gz MTHHBAKEVAIDOI-QPEQYQDCSA-N 1 2 330.138 2.708 40 30 EFEBLO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1F ZINC000044890279 472348526 /nfs/dbraw/zinc/34/85/26/472348526.db2.gz BOUYDBNTOJWMEZ-KRWDZBQOSA-N 1 2 334.354 2.950 40 30 EFEBLO Cc1ccc(-c2nc(C#N)c(NC[C@@H](C)[NH+]3CCOCC3)o2)cc1 ZINC000032624739 472447711 /nfs/dbraw/zinc/44/77/11/472447711.db2.gz ZCZICQAOWVYEEL-CQSZACIVSA-N 1 2 326.400 2.654 40 30 EFEBLO N#Cc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCC2)cc1 ZINC000057710390 472464739 /nfs/dbraw/zinc/46/47/39/472464739.db2.gz AZZOGALLYLRCGS-LJQANCHMSA-N 1 2 344.422 2.778 40 30 EFEBLO Cn1cc[nH+]c1-c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000078715162 472758080 /nfs/dbraw/zinc/75/80/80/472758080.db2.gz NVPHHZUPIXPBHH-UHFFFAOYSA-N 1 2 338.392 2.760 40 30 EFEBLO [NH2+]=C(Nc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225236266 474206485 /nfs/dbraw/zinc/20/64/85/474206485.db2.gz JAGQDNPEBYKFKR-UHFFFAOYSA-N 1 2 336.149 2.811 40 30 EFEBLO CC[C@@H](C(=O)Nc1ccc(-n2cc[nH+]c2)nc1)N1CCO[C@H](CC)C1 ZINC000330031563 475188446 /nfs/dbraw/zinc/18/84/46/475188446.db2.gz AIOKHNUPCUGNDN-CVEARBPZSA-N 1 2 343.431 2.745 40 30 EFEBLO C#CCNC(=O)C[NH+]1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1 ZINC000036396307 518274552 /nfs/dbraw/zinc/27/45/52/518274552.db2.gz YNHVKSSPJSQUHI-UHFFFAOYSA-N 1 2 340.467 2.529 40 30 EFEBLO