smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000060635004 1072281893 /nfs/dbraw/zinc/28/18/93/1072281893.db2.gz WQIYAMOWKXRYKP-UHFFFAOYSA-N 1 2 434.522 -0.558 20 30 IBEDLO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CC[NH+](Cc3cccs3)CC2)c1=O ZINC000064025903 1072407613 /nfs/dbraw/zinc/40/76/13/1072407613.db2.gz IWDVASUJUPVNGD-UHFFFAOYSA-N 1 2 431.518 -0.050 20 30 IBEDLO C#CCN(CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000111191335 1074425538 /nfs/dbraw/zinc/42/55/38/1074425538.db2.gz IWAKDAVDYKVLGQ-OAHLLOKOSA-N 1 2 431.522 -0.866 20 30 IBEDLO C#CCN(CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000111191337 1074425556 /nfs/dbraw/zinc/42/55/56/1074425556.db2.gz IWAKDAVDYKVLGQ-HNNXBMFYSA-N 1 2 431.522 -0.866 20 30 IBEDLO CCN(C[C@@H](C)C#N)S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000409597506 1074495148 /nfs/dbraw/zinc/49/51/48/1074495148.db2.gz NBINEZCGAKLNTC-INIZCTEOSA-N 1 2 444.583 -0.151 20 30 IBEDLO CCN(C[C@H](C)C#N)S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000409597511 1074495119 /nfs/dbraw/zinc/49/51/19/1074495119.db2.gz NBINEZCGAKLNTC-MRXNPFEDSA-N 1 2 444.583 -0.151 20 30 IBEDLO CCN(CCC#N)S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000409600029 1074495160 /nfs/dbraw/zinc/49/51/60/1074495160.db2.gz TXMUTPYHXZBGAC-UHFFFAOYSA-N 1 2 430.556 -0.397 20 30 IBEDLO C[C@@H](C#N)CN(C)S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000409601121 1074494509 /nfs/dbraw/zinc/49/45/09/1074494509.db2.gz YZHNSFVARPVNMG-HNNXBMFYSA-N 1 2 430.556 -0.541 20 30 IBEDLO C[C@H](C#N)CN(C)S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000409601126 1074494501 /nfs/dbraw/zinc/49/45/01/1074494501.db2.gz YZHNSFVARPVNMG-OAHLLOKOSA-N 1 2 430.556 -0.541 20 30 IBEDLO COCCN(CCC#N)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000410118337 1074500100 /nfs/dbraw/zinc/50/01/00/1074500100.db2.gz HNJLZVAHMQJISY-UHFFFAOYSA-N 1 2 439.542 -0.458 20 30 IBEDLO COCCN(CCC#N)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000410118337 1074500094 /nfs/dbraw/zinc/50/00/94/1074500094.db2.gz HNJLZVAHMQJISY-UHFFFAOYSA-N 1 2 439.542 -0.458 20 30 IBEDLO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000410166336 1074500584 /nfs/dbraw/zinc/50/05/84/1074500584.db2.gz CQKNDDFNOVWKMV-UHFFFAOYSA-N 1 2 436.534 -0.278 20 30 IBEDLO N#C[C@H]1CN(S(=O)(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)CCO1 ZINC000410200561 1074503318 /nfs/dbraw/zinc/50/33/18/1074503318.db2.gz ULLRZUXCTSVKNL-CVEARBPZSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@H]1CN(S(=O)(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)CCO1 ZINC000410200561 1074503311 /nfs/dbraw/zinc/50/33/11/1074503311.db2.gz ULLRZUXCTSVKNL-CVEARBPZSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@H]1CN(S(=O)(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)CCO1 ZINC000410200564 1074503288 /nfs/dbraw/zinc/50/32/88/1074503288.db2.gz ULLRZUXCTSVKNL-HOTGVXAUSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@H]1CN(S(=O)(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)CCO1 ZINC000410200564 1074503283 /nfs/dbraw/zinc/50/32/83/1074503283.db2.gz ULLRZUXCTSVKNL-HOTGVXAUSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)CCO1 ZINC000410200566 1074503337 /nfs/dbraw/zinc/50/33/37/1074503337.db2.gz ULLRZUXCTSVKNL-HZPDHXFCSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)CCO1 ZINC000410200566 1074503330 /nfs/dbraw/zinc/50/33/30/1074503330.db2.gz ULLRZUXCTSVKNL-HZPDHXFCSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@@H]1CN(S(=O)(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)CCO1 ZINC000410200568 1074503414 /nfs/dbraw/zinc/50/34/14/1074503414.db2.gz ULLRZUXCTSVKNL-JKSUJKDBSA-N 1 2 437.526 -0.659 20 30 IBEDLO N#C[C@@H]1CN(S(=O)(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)CCO1 ZINC000410200568 1074503403 /nfs/dbraw/zinc/50/34/03/1074503403.db2.gz ULLRZUXCTSVKNL-JKSUJKDBSA-N 1 2 437.526 -0.659 20 30 IBEDLO C[C@H]1CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C(N)=O)C1 ZINC000426267860 1072047082 /nfs/dbraw/zinc/04/70/82/1072047082.db2.gz BACUJNAEPGIVIW-DOTOQJQBSA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C(N)=O)C1 ZINC000426267860 1072047074 /nfs/dbraw/zinc/04/70/74/1072047074.db2.gz BACUJNAEPGIVIW-DOTOQJQBSA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@@H]1CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C(N)=O)C1 ZINC000426267861 1072047024 /nfs/dbraw/zinc/04/70/24/1072047024.db2.gz BACUJNAEPGIVIW-NVXWUHKLSA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C(N)=O)C1 ZINC000426267861 1072047016 /nfs/dbraw/zinc/04/70/16/1072047016.db2.gz BACUJNAEPGIVIW-NVXWUHKLSA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@H]1CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C(N)=O)C1 ZINC000426267862 1072047106 /nfs/dbraw/zinc/04/71/06/1072047106.db2.gz BACUJNAEPGIVIW-RDJZCZTQSA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C(N)=O)C1 ZINC000426267862 1072047098 /nfs/dbraw/zinc/04/70/98/1072047098.db2.gz BACUJNAEPGIVIW-RDJZCZTQSA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@@H]1CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C(N)=O)C1 ZINC000426267863 1072047167 /nfs/dbraw/zinc/04/71/67/1072047167.db2.gz BACUJNAEPGIVIW-WBVHZDCISA-N 1 2 433.534 -0.023 20 30 IBEDLO C[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C(N)=O)C1 ZINC000426267863 1072047159 /nfs/dbraw/zinc/04/71/59/1072047159.db2.gz BACUJNAEPGIVIW-WBVHZDCISA-N 1 2 433.534 -0.023 20 30 IBEDLO N#Cc1ncccc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000428248477 1072426625 /nfs/dbraw/zinc/42/66/25/1072426625.db2.gz LPUXWNDGXSQKNU-UHFFFAOYSA-N 1 2 436.519 -0.221 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(N3CCOCC3)[nH+]c2C)CC1 ZINC000431706461 1071294605 /nfs/dbraw/zinc/29/46/05/1071294605.db2.gz DQLHLLRBUJYOIE-UHFFFAOYSA-N 1 2 430.509 -0.388 20 30 IBEDLO Cc1c(C#N)cccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000431991957 1071398258 /nfs/dbraw/zinc/39/82/58/1071398258.db2.gz MOGZUADVWGHAOK-UHFFFAOYSA-N 1 2 434.522 -0.558 20 30 IBEDLO CNC(=O)CN1CCC(Nc2nc(NC3CC[NH+](CC(=O)NC)CC3)ccc2C#N)CC1 ZINC000436312187 1073312766 /nfs/dbraw/zinc/31/27/66/1073312766.db2.gz VHKSGELXHHLZGH-UHFFFAOYSA-N 1 2 442.568 0.198 20 30 IBEDLO CN(C[C@H](O)CN1CCOCC1)c1nc(N(C)C[C@H](O)C[NH+]2CCOCC2)ccc1C#N ZINC000436397543 1071910112 /nfs/dbraw/zinc/91/01/12/1071910112.db2.gz OOYQBFOITKAPDI-PMACEKPBSA-N 1 2 448.568 -0.788 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccc(C#N)c(N(C)C[C@H](O)CN2CCOCC2)n1 ZINC000436397544 1071909828 /nfs/dbraw/zinc/90/98/28/1071909828.db2.gz OOYQBFOITKAPDI-UXHICEINSA-N 1 2 448.568 -0.788 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)c1ccc(C#N)c(N(C)C[C@@H](O)CN2CCOCC2)n1 ZINC000436397545 1071909938 /nfs/dbraw/zinc/90/99/38/1071909938.db2.gz OOYQBFOITKAPDI-VQTJNVASSA-N 1 2 448.568 -0.788 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccc(C#N)c(N(C)C[C@@H](O)CN2CCOCC2)n1 ZINC000436397546 1071909911 /nfs/dbraw/zinc/90/99/11/1071909911.db2.gz OOYQBFOITKAPDI-WOJBJXKFSA-N 1 2 448.568 -0.788 20 30 IBEDLO CC(C)(C(N)=O)N1CCN(c2nc(N3CC[NH+](C(C)(C)C(N)=O)CC3)ccc2C#N)CC1 ZINC000436404641 1071910798 /nfs/dbraw/zinc/91/07/98/1071910798.db2.gz FQNFYQVTEYCRLS-UHFFFAOYSA-N 1 2 442.568 -0.275 20 30 IBEDLO N#CCCn1ccc(NC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000438324958 1072005362 /nfs/dbraw/zinc/00/53/62/1072005362.db2.gz GJLGGWLBRHJPJX-UHFFFAOYSA-N 1 2 432.510 0.465 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1 ZINC000440982063 1073310642 /nfs/dbraw/zinc/31/06/42/1073310642.db2.gz GPLPWUKHWCMHIT-INIZCTEOSA-N 1 2 446.895 0.487 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1 ZINC000440982073 1072245893 /nfs/dbraw/zinc/24/58/93/1072245893.db2.gz GPLPWUKHWCMHIT-MRXNPFEDSA-N 1 2 446.895 0.487 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1 ZINC000440987352 1072251958 /nfs/dbraw/zinc/25/19/58/1072251958.db2.gz HNZGWROSJPZPJE-AWEZNQCLSA-N 1 2 430.440 -0.027 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1 ZINC000440987353 1072252052 /nfs/dbraw/zinc/25/20/52/1072252052.db2.gz HNZGWROSJPZPJE-CQSZACIVSA-N 1 2 430.440 -0.027 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1 ZINC000440994794 1072249713 /nfs/dbraw/zinc/24/97/13/1072249713.db2.gz UWROPQSQDIVVMA-HNNXBMFYSA-N 1 2 446.895 0.487 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1 ZINC000440994795 1072249082 /nfs/dbraw/zinc/24/90/82/1072249082.db2.gz UWROPQSQDIVVMA-OAHLLOKOSA-N 1 2 446.895 0.487 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1 ZINC000441003197 1072251429 /nfs/dbraw/zinc/25/14/29/1072251429.db2.gz UOSOURYMGIOXKJ-HNNXBMFYSA-N 1 2 430.440 -0.027 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1 ZINC000441003198 1072251365 /nfs/dbraw/zinc/25/13/65/1072251365.db2.gz UOSOURYMGIOXKJ-OAHLLOKOSA-N 1 2 430.440 -0.027 20 30 IBEDLO Cc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1C#N ZINC000441717340 1072316895 /nfs/dbraw/zinc/31/68/95/1072316895.db2.gz SFQNSWVTVNTPAI-UHFFFAOYSA-N 1 2 434.522 -0.558 20 30 IBEDLO Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1C#N ZINC000441988403 1072379174 /nfs/dbraw/zinc/37/91/74/1072379174.db2.gz NERHVKDDNHEUFX-UHFFFAOYSA-N 1 2 427.552 -0.335 20 30 IBEDLO COC(=O)CC[N@H+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@@H](C)C1 ZINC000442052336 1073324030 /nfs/dbraw/zinc/32/40/30/1073324030.db2.gz AMPFTNQKYLEUCK-HNNXBMFYSA-N 1 2 439.476 0.482 20 30 IBEDLO COC(=O)CC[N@@H+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@@H](C)C1 ZINC000442052336 1073324021 /nfs/dbraw/zinc/32/40/21/1073324021.db2.gz AMPFTNQKYLEUCK-HNNXBMFYSA-N 1 2 439.476 0.482 20 30 IBEDLO COC(=O)CC[N@H+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@H](C)C1 ZINC000442052338 1073324066 /nfs/dbraw/zinc/32/40/66/1073324066.db2.gz AMPFTNQKYLEUCK-OAHLLOKOSA-N 1 2 439.476 0.482 20 30 IBEDLO COC(=O)CC[N@@H+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@H](C)C1 ZINC000442052338 1073324064 /nfs/dbraw/zinc/32/40/64/1073324064.db2.gz AMPFTNQKYLEUCK-OAHLLOKOSA-N 1 2 439.476 0.482 20 30 IBEDLO COC(=O)CC[N@H+]1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)[C@@H](C)C1 ZINC000442075225 1072399000 /nfs/dbraw/zinc/39/90/00/1072399000.db2.gz FKBXLQLLJYUAMT-HNNXBMFYSA-N 1 2 439.476 0.232 20 30 IBEDLO COC(=O)CC[N@@H+]1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)[C@@H](C)C1 ZINC000442075225 1072398993 /nfs/dbraw/zinc/39/89/93/1072398993.db2.gz FKBXLQLLJYUAMT-HNNXBMFYSA-N 1 2 439.476 0.232 20 30 IBEDLO COC(=O)CC[N@H+]1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)[C@H](C)C1 ZINC000442075227 1072399184 /nfs/dbraw/zinc/39/91/84/1072399184.db2.gz FKBXLQLLJYUAMT-OAHLLOKOSA-N 1 2 439.476 0.232 20 30 IBEDLO 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N#Cc1cccnc1N1CCN(C(=O)C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)CC1 ZINC000448476627 1073316271 /nfs/dbraw/zinc/31/62/71/1073316271.db2.gz BJIOXNXTPLIXEO-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO N#Cc1cccnc1N1CCN(C(=O)C(=O)Nc2cnn(CC[NH+]3CCOCC3)c2)CC1 ZINC000448477778 1072818691 /nfs/dbraw/zinc/81/86/91/1072818691.db2.gz IZJIRFHFRUMGHC-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO N#Cc1ccnc(N2CCN(C(=O)C(=O)Nc3ccn(CC[NH+]4CCOCC4)n3)CC2)c1 ZINC000448481982 1073316235 /nfs/dbraw/zinc/31/62/35/1073316235.db2.gz SKHLIGXHICVRKD-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO N#Cc1ccnc(N2CCN(C(=O)C(=O)Nc3cnn(CC[NH+]4CCOCC4)c3)CC2)c1 ZINC000448482799 1072816158 /nfs/dbraw/zinc/81/61/58/1072816158.db2.gz YFYJIAXFDZYYFW-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO N#Cc1ccc(N2CCN(C(=O)C(=O)Nc3cnn(CC[NH+]4CCOCC4)c3)CC2)nc1 ZINC000448495770 1072818783 /nfs/dbraw/zinc/81/87/83/1072818783.db2.gz MKBPWCLFZABWBB-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO N#Cc1ccc(N2CCN(C(=O)C(=O)Nc3ccn(CC[NH+]4CCOCC4)n3)CC2)nc1 ZINC000448495791 1073313981 /nfs/dbraw/zinc/31/39/81/1073313981.db2.gz MUOKBHTUXBZDLZ-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO COC(=O)C[C@H](C)[NH+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1 ZINC000460689258 1073124797 /nfs/dbraw/zinc/12/47/97/1073124797.db2.gz JSTVRBLQNALHER-HNNXBMFYSA-N 1 2 439.476 0.482 20 30 IBEDLO COC(=O)C[C@@H](C)[NH+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1 ZINC000460689269 1073124924 /nfs/dbraw/zinc/12/49/24/1073124924.db2.gz JSTVRBLQNALHER-OAHLLOKOSA-N 1 2 439.476 0.482 20 30 IBEDLO CNS(=O)(=O)NC1CC[NH+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 ZINC000463200026 1072496805 /nfs/dbraw/zinc/49/68/05/1072496805.db2.gz IKGFREXACDXECQ-UHFFFAOYSA-N 1 2 425.515 -0.979 20 30 IBEDLO CNS(=O)(=O)NC1CC[NH+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)CC1 ZINC000463211641 1072496008 /nfs/dbraw/zinc/49/60/08/1072496008.db2.gz QKDOUFYGMBOAIM-INIZCTEOSA-N 1 2 440.595 -0.025 20 30 IBEDLO CNS(=O)(=O)NC1CC[NH+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)CC1 ZINC000463211657 1072496848 /nfs/dbraw/zinc/49/68/48/1072496848.db2.gz QKDOUFYGMBOAIM-MRXNPFEDSA-N 1 2 440.595 -0.025 20 30 IBEDLO COc1cc(C#N)ccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000463701849 1072519267 /nfs/dbraw/zinc/51/92/67/1072519267.db2.gz LDBNMHGCQZNRSV-UHFFFAOYSA-N 1 2 443.551 -0.635 20 30 IBEDLO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000465198699 1072573582 /nfs/dbraw/zinc/57/35/82/1072573582.db2.gz XRYFKXYMRTYBIY-DLBZAZTESA-N 1 2 427.509 -0.434 20 30 IBEDLO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000465198737 1072573497 /nfs/dbraw/zinc/57/34/97/1072573497.db2.gz XRYFKXYMRTYBIY-IAGOWNOFSA-N 1 2 427.509 -0.434 20 30 IBEDLO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000465198740 1072573622 /nfs/dbraw/zinc/57/36/22/1072573622.db2.gz XRYFKXYMRTYBIY-IRXDYDNUSA-N 1 2 427.509 -0.434 20 30 IBEDLO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000465198744 1072573472 /nfs/dbraw/zinc/57/34/72/1072573472.db2.gz XRYFKXYMRTYBIY-SJORKVTESA-N 1 2 427.509 -0.434 20 30 IBEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)cc1 ZINC000468029388 1074557559 /nfs/dbraw/zinc/55/75/59/1074557559.db2.gz KOLWADMZEFJGNR-UHFFFAOYSA-N 1 2 430.490 -0.392 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCO[C@@]3(CCOC3)C2)CC1 ZINC000469514501 1074619617 /nfs/dbraw/zinc/61/96/17/1074619617.db2.gz XVVMZAUSUFIXCQ-FQEVSTJZSA-N 1 2 434.518 -0.118 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCO[C@@]3(CCOC3)C2)CC1 ZINC000469514501 1074619613 /nfs/dbraw/zinc/61/96/13/1074619613.db2.gz XVVMZAUSUFIXCQ-FQEVSTJZSA-N 1 2 434.518 -0.118 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCO[C@]3(CCOC3)C2)CC1 ZINC000469514502 1074619508 /nfs/dbraw/zinc/61/95/08/1074619508.db2.gz XVVMZAUSUFIXCQ-HXUWFJFHSA-N 1 2 434.518 -0.118 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCO[C@]3(CCOC3)C2)CC1 ZINC000469514502 1074619506 /nfs/dbraw/zinc/61/95/06/1074619506.db2.gz XVVMZAUSUFIXCQ-HXUWFJFHSA-N 1 2 434.518 -0.118 20 30 IBEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN(CCC#N)CCN2CCOCC2)CC1 ZINC000471225761 1070835883 /nfs/dbraw/zinc/83/58/83/1070835883.db2.gz FDGHNGHGTFKIRI-UHFFFAOYSA-N 1 2 441.540 -0.440 20 30 IBEDLO Cc1nn(C)c(N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)c1C#N ZINC000472283273 1071155938 /nfs/dbraw/zinc/15/59/38/1071155938.db2.gz ZNLYBNGSAWNOMP-KRWDZBQOSA-N 1 2 429.525 -0.571 20 30 IBEDLO Cc1nn(C)c(N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)c1C#N ZINC000472283274 1071155818 /nfs/dbraw/zinc/15/58/18/1071155818.db2.gz ZNLYBNGSAWNOMP-QGZVFWFLSA-N 1 2 429.525 -0.571 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000479912379 1073301436 /nfs/dbraw/zinc/30/14/36/1073301436.db2.gz KDOGVJOGYRTXNH-UHFFFAOYSA-N 1 2 428.537 -0.043 20 30 IBEDLO C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H](C)C[NH+]2CCN(c3ccccn3)CC2)C1=O ZINC000479967265 1073306011 /nfs/dbraw/zinc/30/60/11/1073306011.db2.gz OMQQBPSFORKOMA-MSOLQXFVSA-N 1 2 428.537 -0.046 20 30 IBEDLO C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H](C)C[NH+]2CCN(c3ccccn3)CC2)C1=O ZINC000479967271 1073306105 /nfs/dbraw/zinc/30/61/05/1073306105.db2.gz OMQQBPSFORKOMA-QZTJIDSGSA-N 1 2 428.537 -0.046 20 30 IBEDLO C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H](C)C[NH+]2CCN(c3ccccn3)CC2)C1=O ZINC000479967273 1073306649 /nfs/dbraw/zinc/30/66/49/1073306649.db2.gz OMQQBPSFORKOMA-ROUUACIJSA-N 1 2 428.537 -0.046 20 30 IBEDLO C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H](C)C[NH+]2CCN(c3ccccn3)CC2)C1=O ZINC000479967275 1073306507 /nfs/dbraw/zinc/30/65/07/1073306507.db2.gz OMQQBPSFORKOMA-ZWKOTPCHSA-N 1 2 428.537 -0.046 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000480505189 1073336614 /nfs/dbraw/zinc/33/66/14/1073336614.db2.gz LDTWRYTYVJLSJY-INIZCTEOSA-N 1 2 443.533 -0.047 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000480505190 1073336657 /nfs/dbraw/zinc/33/66/57/1073336657.db2.gz LDTWRYTYVJLSJY-MRXNPFEDSA-N 1 2 443.533 -0.047 20 30 IBEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000480506903 1073336748 /nfs/dbraw/zinc/33/67/48/1073336748.db2.gz YWLXSMTXFZOZQX-INIZCTEOSA-N 1 2 443.533 -0.047 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000480506905 1073336729 /nfs/dbraw/zinc/33/67/29/1073336729.db2.gz YWLXSMTXFZOZQX-MRXNPFEDSA-N 1 2 443.533 -0.047 20 30 IBEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482213633 1073413194 /nfs/dbraw/zinc/41/31/94/1073413194.db2.gz MCEBJIIWJQGUQW-DOTOQJQBSA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482213639 1073413122 /nfs/dbraw/zinc/41/31/22/1073413122.db2.gz MCEBJIIWJQGUQW-NVXWUHKLSA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482213641 1073413149 /nfs/dbraw/zinc/41/31/49/1073413149.db2.gz MCEBJIIWJQGUQW-RDJZCZTQSA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482213643 1073413270 /nfs/dbraw/zinc/41/32/70/1073413270.db2.gz MCEBJIIWJQGUQW-WBVHZDCISA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482217462 1073413084 /nfs/dbraw/zinc/41/30/84/1073413084.db2.gz PUZPTMASVIKZBV-DOTOQJQBSA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482217464 1073413056 /nfs/dbraw/zinc/41/30/56/1073413056.db2.gz PUZPTMASVIKZBV-NVXWUHKLSA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482217468 1073413892 /nfs/dbraw/zinc/41/38/92/1073413892.db2.gz PUZPTMASVIKZBV-RDJZCZTQSA-N 1 2 449.533 -0.726 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000482217470 1073413780 /nfs/dbraw/zinc/41/37/80/1073413780.db2.gz PUZPTMASVIKZBV-WBVHZDCISA-N 1 2 449.533 -0.726 20 30 IBEDLO Cc1ncc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1C#N ZINC000489111625 1073601253 /nfs/dbraw/zinc/60/12/53/1073601253.db2.gz ACFWMRDBRRLUMG-UHFFFAOYSA-N 1 2 428.540 -0.940 20 30 IBEDLO N#Cc1ccc(CN2CC[C@H](NC(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2=O)cc1 ZINC000489178427 1073603333 /nfs/dbraw/zinc/60/33/33/1073603333.db2.gz ADPLWHUATFJLMA-PMACEKPBSA-N 1 2 439.516 -0.044 20 30 IBEDLO N#Cc1ccc(CN2CC[C@H](NC(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2=O)cc1 ZINC000489178433 1073603252 /nfs/dbraw/zinc/60/32/52/1073603252.db2.gz ADPLWHUATFJLMA-UXHICEINSA-N 1 2 439.516 -0.044 20 30 IBEDLO N#Cc1ccc(CN2CC[C@@H](NC(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2=O)cc1 ZINC000489178435 1073603184 /nfs/dbraw/zinc/60/31/84/1073603184.db2.gz ADPLWHUATFJLMA-VQTJNVASSA-N 1 2 439.516 -0.044 20 30 IBEDLO N#Cc1ccc(CN2CC[C@@H](NC(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2=O)cc1 ZINC000489178436 1073603107 /nfs/dbraw/zinc/60/31/07/1073603107.db2.gz ADPLWHUATFJLMA-WOJBJXKFSA-N 1 2 439.516 -0.044 20 30 IBEDLO Cn1c(N[C@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)c(C#N)c(=O)n(C)c1=O ZINC000495222918 1072667733 /nfs/dbraw/zinc/66/77/33/1072667733.db2.gz XRRDHKIHOCLSJQ-AWEZNQCLSA-N 1 2 426.481 -0.337 20 30 IBEDLO Cn1c(N[C@@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)c(C#N)c(=O)n(C)c1=O ZINC000495222922 1072667813 /nfs/dbraw/zinc/66/78/13/1072667813.db2.gz XRRDHKIHOCLSJQ-CQSZACIVSA-N 1 2 426.481 -0.337 20 30 IBEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000502383175 1071693503 /nfs/dbraw/zinc/69/35/03/1071693503.db2.gz AYVHVYZJGCXTPN-MOPGFXCFSA-N 1 2 441.598 -0.195 20 30 IBEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000502383175 1071693499 /nfs/dbraw/zinc/69/34/99/1071693499.db2.gz AYVHVYZJGCXTPN-MOPGFXCFSA-N 1 2 441.598 -0.195 20 30 IBEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000502383176 1071693445 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UKPAPDGPQKFTSX-UHFFFAOYSA-N 1 2 443.529 -0.797 20 30 IBEDLO COc1cc(C)[nH+]c(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)c1 ZINC000540696958 1072513540 /nfs/dbraw/zinc/51/35/40/1072513540.db2.gz YKAMJQZVUACQFD-UHFFFAOYSA-N 1 2 443.529 -0.890 20 30 IBEDLO CN(C)C(=O)NCC[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000540827453 1072517216 /nfs/dbraw/zinc/51/72/16/1072517216.db2.gz JGRYVDVQBXHJGL-UHFFFAOYSA-N 1 2 436.538 -0.406 20 30 IBEDLO CN(C)C(=O)NCC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000540827453 1072517209 /nfs/dbraw/zinc/51/72/09/1072517209.db2.gz JGRYVDVQBXHJGL-UHFFFAOYSA-N 1 2 436.538 -0.406 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)Nc2ccnc(C(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000541757184 1072551688 /nfs/dbraw/zinc/55/16/88/1072551688.db2.gz NGQZJZWDFZXQLW-UHFFFAOYSA-N 1 2 429.525 -0.079 20 30 IBEDLO C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(-n3cc[nH+]c3)cs2)c(=O)n1CC(N)=O ZINC000542217571 1072570811 /nfs/dbraw/zinc/57/08/11/1072570811.db2.gz KJEAVPFXBNZVIE-UHFFFAOYSA-N 1 2 440.510 -0.552 20 30 IBEDLO N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(-n3cc[nH+]c3)cs2)c(=O)n1CC(N)=O ZINC000543148351 1073203211 /nfs/dbraw/zinc/20/32/11/1073203211.db2.gz DHSZCAOPSWJFAV-UHFFFAOYSA-N 1 2 440.510 -0.576 20 30 IBEDLO CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(-n3cc[nH+]c3)cs2)c(=O)n1CC(N)=O ZINC000544077830 1074525458 /nfs/dbraw/zinc/52/54/58/1074525458.db2.gz QETOBONHUAYPDW-UHFFFAOYSA-N 1 2 442.526 -0.330 20 30 IBEDLO CCCNC(=O)C(C#N)=c1sc(=Cc2cc(-n3cc[nH+]c3)cs2)c(=O)n1CC(N)=O ZINC000544079846 1074525419 /nfs/dbraw/zinc/52/54/19/1074525419.db2.gz VVBDDQQIQIDXGA-UHFFFAOYSA-N 1 2 442.526 -0.328 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCN3CCOC[C@H]3C2)CC1 ZINC000544524194 1074543589 /nfs/dbraw/zinc/54/35/89/1074543589.db2.gz PBVFXTUXDIFTFU-GOSISDBHSA-N 1 2 433.534 -0.592 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCN3CCOC[C@H]3C2)CC1 ZINC000544524194 1074543584 /nfs/dbraw/zinc/54/35/84/1074543584.db2.gz PBVFXTUXDIFTFU-GOSISDBHSA-N 1 2 433.534 -0.592 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCN3CCOC[C@@H]3C2)CC1 ZINC000544524195 1074543676 /nfs/dbraw/zinc/54/36/76/1074543676.db2.gz PBVFXTUXDIFTFU-SFHVURJKSA-N 1 2 433.534 -0.592 20 30 IBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCN3CCOC[C@@H]3C2)CC1 ZINC000544524195 1074543667 /nfs/dbraw/zinc/54/36/67/1074543667.db2.gz PBVFXTUXDIFTFU-SFHVURJKSA-N 1 2 433.534 -0.592 20 30 IBEDLO C=CCN1C(=O)C(=O)N(Cc2nc(-c3ccc(C(=O)N4CC[NH+](C)CC4)nc3)no2)C1=O ZINC000545048248 1074563657 /nfs/dbraw/zinc/56/36/57/1074563657.db2.gz DKTWTTMVJDUEEC-UHFFFAOYSA-N 1 2 439.432 -0.004 20 30 IBEDLO N#Cc1cccc(N2CCN(C(=O)C(=O)Nc3ccn(CC[NH+]4CCOCC4)n3)CC2)n1 ZINC000546200218 1074619058 /nfs/dbraw/zinc/61/90/58/1074619058.db2.gz XXSLSEXRIFERRC-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO N#Cc1cccc(N2CCN(C(=O)C(=O)Nc3cnn(CC[NH+]4CCOCC4)c3)CC2)n1 ZINC000546203308 1074619068 /nfs/dbraw/zinc/61/90/68/1074619068.db2.gz SRFKTGQVWCOEIT-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO COc1cc(C)[nH+]c(C=c2sc(=C(C#N)C(=O)[C@@H]3CCOC3)n(CC(N)=O)c2=O)c1 ZINC000548289542 1071002853 /nfs/dbraw/zinc/00/28/53/1071002853.db2.gz XLPNZXKJYSBELR-GFCCVEGCSA-N 1 2 428.470 -0.784 20 30 IBEDLO COc1cc(C)[nH+]c(C=c2sc(=C(C#N)C(=O)[C@H]3CCOC3)n(CC(N)=O)c2=O)c1 ZINC000548289543 1071003639 /nfs/dbraw/zinc/00/36/39/1071003639.db2.gz XLPNZXKJYSBELR-LBPRGKRZSA-N 1 2 428.470 -0.784 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000550827581 1073034496 /nfs/dbraw/zinc/03/44/96/1073034496.db2.gz XSRNXTZLWDMBIF-UHFFFAOYSA-N 1 2 442.564 -0.629 20 30 IBEDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)CNc2ccc(C#N)cn2)CC3)CC1 ZINC000552287427 1073199527 /nfs/dbraw/zinc/19/95/27/1073199527.db2.gz HYCLMQCFRHRNPB-INIZCTEOSA-N 1 2 436.520 0.328 20 30 IBEDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)CNc2ccc(C#N)cn2)CC3)CC1 ZINC000552287429 1073199517 /nfs/dbraw/zinc/19/95/17/1073199517.db2.gz HYCLMQCFRHRNPB-MRXNPFEDSA-N 1 2 436.520 0.328 20 30 IBEDLO CC(C)Nc1nc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc(NCCO)[nH+]1 ZINC000553238727 1073258319 /nfs/dbraw/zinc/25/83/19/1073258319.db2.gz HLJYEJWGUCIQTI-UHFFFAOYSA-N 1 2 446.537 -0.678 20 30 IBEDLO N#Cc1ncn(CCNC(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)n1 ZINC000554297325 1073316329 /nfs/dbraw/zinc/31/63/29/1073316329.db2.gz VLDKZMUZTHLDJV-HNNXBMFYSA-N 1 2 426.485 -0.255 20 30 IBEDLO N#Cc1ncn(CCNC(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)n1 ZINC000554297325 1073316322 /nfs/dbraw/zinc/31/63/22/1073316322.db2.gz VLDKZMUZTHLDJV-HNNXBMFYSA-N 1 2 426.485 -0.255 20 30 IBEDLO N#Cc1ncn(CCNC(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)n1 ZINC000554297330 1073316440 /nfs/dbraw/zinc/31/64/40/1073316440.db2.gz VLDKZMUZTHLDJV-OAHLLOKOSA-N 1 2 426.485 -0.255 20 30 IBEDLO N#Cc1ncn(CCNC(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)n1 ZINC000554297330 1073316436 /nfs/dbraw/zinc/31/64/36/1073316436.db2.gz VLDKZMUZTHLDJV-OAHLLOKOSA-N 1 2 426.485 -0.255 20 30 IBEDLO N#Cc1ccc(S(=O)(=O)NCC(=O)NCC[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000554982886 1073349677 /nfs/dbraw/zinc/34/96/77/1073349677.db2.gz SJHYAAUSUUEWGF-UHFFFAOYSA-N 1 2 429.506 -0.435 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccccc2C[NH+]2CCOCC2)CC1 ZINC000555723048 1073376831 /nfs/dbraw/zinc/37/68/31/1073376831.db2.gz YLEYHXXTDYPZSD-UHFFFAOYSA-N 1 2 443.548 -0.419 20 30 IBEDLO N#Cc1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)nc1 ZINC000555837108 1073384172 /nfs/dbraw/zinc/38/41/72/1073384172.db2.gz VFNKNVQMMSAJTA-UHFFFAOYSA-N 1 2 443.489 -0.445 20 30 IBEDLO C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccc(C#N)cc1 ZINC000556038398 1073406792 /nfs/dbraw/zinc/40/67/92/1073406792.db2.gz NPKFLQOBBUBIMY-INIZCTEOSA-N 1 2 448.549 -0.628 20 30 IBEDLO C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccc(C#N)cc1 ZINC000556038401 1073406756 /nfs/dbraw/zinc/40/67/56/1073406756.db2.gz NPKFLQOBBUBIMY-MRXNPFEDSA-N 1 2 448.549 -0.628 20 30 IBEDLO N#CC1CCN(C(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000556173262 1072827885 /nfs/dbraw/zinc/82/78/85/1072827885.db2.gz RGRGFFANMMHMKM-UHFFFAOYSA-N 1 2 434.522 -0.588 20 30 IBEDLO N#Cc1ccncc1N1CCN(C(=O)C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)CC1 ZINC000556389766 1072854639 /nfs/dbraw/zinc/85/46/39/1072854639.db2.gz FOCHMTFJFXMTHF-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000559393658 1072184529 /nfs/dbraw/zinc/18/45/29/1072184529.db2.gz UZSVZIGPEWDOHS-FQEVSTJZSA-N 1 2 443.548 -0.550 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000559393658 1072184526 /nfs/dbraw/zinc/18/45/26/1072184526.db2.gz UZSVZIGPEWDOHS-FQEVSTJZSA-N 1 2 443.548 -0.550 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000559393659 1072184444 /nfs/dbraw/zinc/18/44/44/1072184444.db2.gz UZSVZIGPEWDOHS-HXUWFJFHSA-N 1 2 443.548 -0.550 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000559393659 1072184433 /nfs/dbraw/zinc/18/44/33/1072184433.db2.gz UZSVZIGPEWDOHS-HXUWFJFHSA-N 1 2 443.548 -0.550 20 30 IBEDLO Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H](C(C)C)[NH+]3CCOCC3)CC2)c1C#N ZINC000559550941 1072195535 /nfs/dbraw/zinc/19/55/35/1072195535.db2.gz AVKZVPXQHRMEMB-GOSISDBHSA-N 1 2 431.541 -0.278 20 30 IBEDLO Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H](C(C)C)[NH+]3CCOCC3)CC2)c1C#N ZINC000559550942 1072195337 /nfs/dbraw/zinc/19/53/37/1072195337.db2.gz AVKZVPXQHRMEMB-SFHVURJKSA-N 1 2 431.541 -0.278 20 30 IBEDLO C=CCN(CCOC)C(=O)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000559844891 1072219497 /nfs/dbraw/zinc/21/94/97/1072219497.db2.gz LNKNAGHKQCYRIT-UHFFFAOYSA-N 1 2 439.538 -0.689 20 30 IBEDLO N#Cc1ccc(O[C@H]2CCN(C(=O)C(=O)Nc3ccn(CC[NH+]4CCOCC4)n3)C2)nc1 ZINC000559987718 1073316295 /nfs/dbraw/zinc/31/62/95/1073316295.db2.gz ZKFBEELAQICNFQ-KRWDZBQOSA-N 1 2 439.476 0.100 20 30 IBEDLO N#Cc1ccc(O[C@@H]2CCN(C(=O)C(=O)Nc3ccn(CC[NH+]4CCOCC4)n3)C2)nc1 ZINC000559987719 1073315835 /nfs/dbraw/zinc/31/58/35/1073315835.db2.gz ZKFBEELAQICNFQ-QGZVFWFLSA-N 1 2 439.476 0.100 20 30 IBEDLO N#Cc1cccc(S(=O)(=O)NCC(=O)NCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000562081690 1072305761 /nfs/dbraw/zinc/30/57/61/1072305761.db2.gz QHWRBCGQQAOBHC-UHFFFAOYSA-N 1 2 429.506 -0.435 20 30 IBEDLO CC(C)NS(=O)(=O)[C@@H]1CC[N@H+](CC#CCN2CC[C@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119938 1072357939 /nfs/dbraw/zinc/35/79/39/1072357939.db2.gz FUSYOQBHOVSVRT-HDICACEKSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@@H]1CC[N@@H+](CC#CCN2CC[C@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119938 1072357929 /nfs/dbraw/zinc/35/79/29/1072357929.db2.gz FUSYOQBHOVSVRT-HDICACEKSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@@H]1CCN(CC#CC[N@H+]2CC[C@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119938 1072357919 /nfs/dbraw/zinc/35/79/19/1072357919.db2.gz FUSYOQBHOVSVRT-HDICACEKSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@@H]1CCN(CC#CC[N@@H+]2CC[C@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119938 1072357909 /nfs/dbraw/zinc/35/79/09/1072357909.db2.gz FUSYOQBHOVSVRT-HDICACEKSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@@H]1CCN(CC#CC[N@H+]2CC[C@@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119939 1072357752 /nfs/dbraw/zinc/35/77/52/1072357752.db2.gz FUSYOQBHOVSVRT-QZTJIDSGSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@@H]1CCN(CC#CC[N@@H+]2CC[C@@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119939 1072357750 /nfs/dbraw/zinc/35/77/50/1072357750.db2.gz FUSYOQBHOVSVRT-QZTJIDSGSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@H]1CCN(CC#CC[N@H+]2CC[C@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119940 1072357859 /nfs/dbraw/zinc/35/78/59/1072357859.db2.gz FUSYOQBHOVSVRT-ROUUACIJSA-N 1 2 434.628 -0.206 20 30 IBEDLO CC(C)NS(=O)(=O)[C@H]1CCN(CC#CC[N@@H+]2CC[C@H](S(=O)(=O)NC(C)C)C2)C1 ZINC000565119940 1072357848 /nfs/dbraw/zinc/35/78/48/1072357848.db2.gz FUSYOQBHOVSVRT-ROUUACIJSA-N 1 2 434.628 -0.206 20 30 IBEDLO N#Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)o1 ZINC000565126499 1071329590 /nfs/dbraw/zinc/32/95/90/1071329590.db2.gz RGKQFIFVGWPHNL-UHFFFAOYSA-N 1 2 425.492 -0.023 20 30 IBEDLO N#Cc1cncc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000566802655 1071397675 /nfs/dbraw/zinc/39/76/75/1071397675.db2.gz OKKKPWABUSWPLH-UHFFFAOYSA-N 1 2 436.519 -0.221 20 30 IBEDLO CCOCC[NH+]1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000567540261 1072394248 /nfs/dbraw/zinc/39/42/48/1072394248.db2.gz IUNHPPQAJDXKHY-IBGZPJMESA-N 1 2 427.505 -0.044 20 30 IBEDLO CCOCC[NH+]1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000567540262 1072394106 /nfs/dbraw/zinc/39/41/06/1072394106.db2.gz IUNHPPQAJDXKHY-LJQANCHMSA-N 1 2 427.505 -0.044 20 30 IBEDLO C=CCSCCNC(=O)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000568131535 1072400761 /nfs/dbraw/zinc/40/07/61/1072400761.db2.gz GIYUBOSEBXKLBV-UHFFFAOYSA-N 1 2 441.579 -0.315 20 30 IBEDLO Cc1ccc(C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)cc1S(=O)(=O)NCC#N ZINC000570420372 1072444224 /nfs/dbraw/zinc/44/42/24/1072444224.db2.gz ZJOVUBJLCFMEEI-UHFFFAOYSA-N 1 2 432.506 0.578 20 30 IBEDLO C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000570653289 1072448964 /nfs/dbraw/zinc/44/89/64/1072448964.db2.gz VXYJXUJJQKOKOQ-KRWDZBQOSA-N 1 2 442.520 -0.518 20 30 IBEDLO C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000570653304 1072448944 /nfs/dbraw/zinc/44/89/44/1072448944.db2.gz VXYJXUJJQKOKOQ-QGZVFWFLSA-N 1 2 442.520 -0.518 20 30 IBEDLO N#Cc1ccncc1N1CCN(C(=O)C(=O)Nc2cnn(CC[NH+]3CCOCC3)c2)CC1 ZINC000571184840 1072456783 /nfs/dbraw/zinc/45/67/83/1072456783.db2.gz LNMZUYOPMMLZFR-UHFFFAOYSA-N 1 2 438.492 -0.231 20 30 IBEDLO CC(C)Nc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc(NCCO)[nH+]1 ZINC000571868229 1072465421 /nfs/dbraw/zinc/46/54/21/1072465421.db2.gz AMKRRKDJGKECNU-UHFFFAOYSA-N 1 2 446.537 -0.678 20 30 IBEDLO CS(=O)(=O)NC[C@H]1CCCCN1CC#CC[N@H+]1CCCC[C@@H]1CNS(C)(=O)=O ZINC000577235982 1072536452 /nfs/dbraw/zinc/53/64/52/1072536452.db2.gz YVZRRZRVTNJXHJ-QZTJIDSGSA-N 1 2 434.628 -0.203 20 30 IBEDLO CS(=O)(=O)NC[C@H]1CCCCN1CC#CC[N@@H+]1CCCC[C@@H]1CNS(C)(=O)=O ZINC000577235982 1072536447 /nfs/dbraw/zinc/53/64/47/1072536447.db2.gz YVZRRZRVTNJXHJ-QZTJIDSGSA-N 1 2 434.628 -0.203 20 30 IBEDLO CS(=O)(=O)NC[C@@H]1CCCCN1CC#CC[N@H+]1CCCC[C@H]1CNS(C)(=O)=O ZINC000577235983 1072536348 /nfs/dbraw/zinc/53/63/48/1072536348.db2.gz YVZRRZRVTNJXHJ-ROUUACIJSA-N 1 2 434.628 -0.203 20 30 IBEDLO CS(=O)(=O)NC[C@@H]1CCCCN1CC#CC[N@@H+]1CCCC[C@H]1CNS(C)(=O)=O ZINC000577235983 1072536341 /nfs/dbraw/zinc/53/63/41/1072536341.db2.gz YVZRRZRVTNJXHJ-ROUUACIJSA-N 1 2 434.628 -0.203 20 30 IBEDLO COc1cc(CNC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1C#N ZINC000580021827 1071298446 /nfs/dbraw/zinc/29/84/46/1071298446.db2.gz UYCGQZAWAWTYNM-UHFFFAOYSA-N 1 2 436.538 -0.114 20 30 IBEDLO N#CCN1CCC(NC(=O)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000586850665 1073677155 /nfs/dbraw/zinc/67/71/55/1073677155.db2.gz MYNLCTPQWUIMIV-UHFFFAOYSA-N 1 2 427.509 -0.659 20 30 IBEDLO C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1cccc(C#N)c1 ZINC000587715173 1072162100 /nfs/dbraw/zinc/16/21/00/1072162100.db2.gz FQLWDUYRSKJKKM-INIZCTEOSA-N 1 2 448.549 -0.628 20 30 IBEDLO C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1cccc(C#N)c1 ZINC000587715174 1072162163 /nfs/dbraw/zinc/16/21/63/1072162163.db2.gz FQLWDUYRSKJKKM-MRXNPFEDSA-N 1 2 448.549 -0.628 20 30 IBEDLO N#CCN1CCC(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)CC1 ZINC000588122853 1072168731 /nfs/dbraw/zinc/16/87/31/1072168731.db2.gz HJYYYDONIVIDNK-UHFFFAOYSA-N 1 2 442.524 -0.934 20 30 IBEDLO N#CCN1CCC(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)CC1 ZINC000588122853 1072168727 /nfs/dbraw/zinc/16/87/27/1072168727.db2.gz HJYYYDONIVIDNK-UHFFFAOYSA-N 1 2 442.524 -0.934 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000588866518 1072187322 /nfs/dbraw/zinc/18/73/22/1072187322.db2.gz YYXUTQLTKLMGRD-MOPGFXCFSA-N 1 2 443.504 -0.679 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000588866524 1072187334 /nfs/dbraw/zinc/18/73/34/1072187334.db2.gz YYXUTQLTKLMGRD-OALUTQOASA-N 1 2 443.504 -0.679 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000588866527 1072187393 /nfs/dbraw/zinc/18/73/93/1072187393.db2.gz YYXUTQLTKLMGRD-RBUKOAKNSA-N 1 2 443.504 -0.679 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000588866529 1072187488 /nfs/dbraw/zinc/18/74/88/1072187488.db2.gz YYXUTQLTKLMGRD-RTBURBONSA-N 1 2 443.504 -0.679 20 30 IBEDLO COCC(=O)N1CCN(c2cc(C)[nH+]c(N3CCN(C(=O)COC)CC3)c2C#N)CC1 ZINC000589108187 1072192320 /nfs/dbraw/zinc/19/23/20/1072192320.db2.gz PTCXKVKKOPLFKB-UHFFFAOYSA-N 1 2 430.509 -0.148 20 30 IBEDLO Cc1cc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c(N2CCN(S(C)(=O)=O)CC2)[nH+]1 ZINC000589108582 1072192163 /nfs/dbraw/zinc/19/21/63/1072192163.db2.gz GDEBOJLIZURMLA-UHFFFAOYSA-N 1 2 442.567 -0.575 20 30 IBEDLO Cc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)c(C#N)c(N2CCN(C(=O)[C@H](C)O)CC2)[nH+]1 ZINC000589113051 1072192419 /nfs/dbraw/zinc/19/24/19/1072192419.db2.gz QWZKSHZDXNSLBZ-CVEARBPZSA-N 1 2 430.509 -0.680 20 30 IBEDLO Cc1cc(N2CCN(C(=O)[C@H](C)O)CC2)c(C#N)c(N2CCN(C(=O)[C@H](C)O)CC2)[nH+]1 ZINC000589113056 1072192199 /nfs/dbraw/zinc/19/21/99/1072192199.db2.gz QWZKSHZDXNSLBZ-HOTGVXAUSA-N 1 2 430.509 -0.680 20 30 IBEDLO Cc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)c(C#N)c(N2CCN(C(=O)[C@@H](C)O)CC2)[nH+]1 ZINC000589113057 1072192190 /nfs/dbraw/zinc/19/21/90/1072192190.db2.gz QWZKSHZDXNSLBZ-HZPDHXFCSA-N 1 2 430.509 -0.680 20 30 IBEDLO Cc1cc(N2CCN(C(=O)[C@H](C)O)CC2)c(C#N)c(N2CCN(C(=O)[C@@H](C)O)CC2)[nH+]1 ZINC000589113058 1072192937 /nfs/dbraw/zinc/19/29/37/1072192937.db2.gz QWZKSHZDXNSLBZ-JKSUJKDBSA-N 1 2 430.509 -0.680 20 30 IBEDLO CC(=O)NC[C@@H]1CN(c2cc(C)[nH+]c(N3CCO[C@@H](CNC(C)=O)C3)c2C#N)CCO1 ZINC000589113752 1072192269 /nfs/dbraw/zinc/19/22/69/1072192269.db2.gz OFPADFZKJJHPBY-MSOLQXFVSA-N 1 2 430.509 -0.056 20 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C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000603662275 1072299441 /nfs/dbraw/zinc/29/94/41/1072299441.db2.gz OVIBAQUUIRXJKT-KRWDZBQOSA-N 1 2 426.587 -0.173 20 30 IBEDLO C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000603662287 1072299578 /nfs/dbraw/zinc/29/95/78/1072299578.db2.gz OVIBAQUUIRXJKT-QGZVFWFLSA-N 1 2 426.587 -0.173 20 30 IBEDLO CN1CCN(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(CC#N)cc3)CC2)CC1 ZINC000603847214 1072304551 /nfs/dbraw/zinc/30/45/51/1072304551.db2.gz JQTYRPIAICVJPY-IBGZPJMESA-N 1 2 437.566 -0.398 20 30 IBEDLO CN1CCN(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc(CC#N)cc3)CC2)CC1 ZINC000603847223 1072304525 /nfs/dbraw/zinc/30/45/25/1072304525.db2.gz JQTYRPIAICVJPY-LJQANCHMSA-N 1 2 437.566 -0.398 20 30 IBEDLO C=CCNC(=O)CN1CCN(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000604186665 1072312817 /nfs/dbraw/zinc/31/28/17/1072312817.db2.gz KVFJVNOBYKIEGN-UHFFFAOYSA-N 1 2 443.552 -0.250 20 30 IBEDLO CS(=O)(=O)N1CCN(CCNC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000604536988 1072321864 /nfs/dbraw/zinc/32/18/64/1072321864.db2.gz APFGOHVCFRXBEN-UHFFFAOYSA-N 1 2 434.566 -0.037 20 30 IBEDLO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000605378900 1072343696 /nfs/dbraw/zinc/34/36/96/1072343696.db2.gz VGUZTCJZVWPNNC-KRWDZBQOSA-N 1 2 436.534 -0.186 20 30 IBEDLO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000605378901 1072343859 /nfs/dbraw/zinc/34/38/59/1072343859.db2.gz VGUZTCJZVWPNNC-QGZVFWFLSA-N 1 2 436.534 -0.186 20 30 IBEDLO C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c1 ZINC000605379448 1072344350 /nfs/dbraw/zinc/34/43/50/1072344350.db2.gz ZPOKTHQLMQZZBB-KRWDZBQOSA-N 1 2 436.534 -0.186 20 30 IBEDLO C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c1 ZINC000605379449 1072344439 /nfs/dbraw/zinc/34/44/39/1072344439.db2.gz ZPOKTHQLMQZZBB-QGZVFWFLSA-N 1 2 436.534 -0.186 20 30 IBEDLO N#CCN1CCC(NC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000609337757 1072962972 /nfs/dbraw/zinc/96/29/72/1072962972.db2.gz GLAJBOKKPXMPFH-UHFFFAOYSA-N 1 2 435.554 -0.179 20 30 IBEDLO Cc1ccc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1S(=O)(=O)NCC#N ZINC000609836016 1072974101 /nfs/dbraw/zinc/97/41/01/1072974101.db2.gz DWUHAAAPHYRJRP-KRWDZBQOSA-N 1 2 449.533 -0.540 20 30 IBEDLO Cc1ccc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1S(=O)(=O)NCC#N ZINC000609836017 1072609957 /nfs/dbraw/zinc/60/99/57/1072609957.db2.gz DWUHAAAPHYRJRP-QGZVFWFLSA-N 1 2 449.533 -0.540 20 30 IBEDLO CN(CC(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000609836170 1072610574 /nfs/dbraw/zinc/61/05/74/1072610574.db2.gz QRFRGGCSSIRTGK-KRWDZBQOSA-N 1 2 449.533 -0.772 20 30 IBEDLO CN(CC(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000609836171 1072975089 /nfs/dbraw/zinc/97/50/89/1072975089.db2.gz QRFRGGCSSIRTGK-QGZVFWFLSA-N 1 2 449.533 -0.772 20 30 IBEDLO 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C#CCNc1nc(N2CCC3(CNC(=O)C3)CC2)[nH+]c(N2CCC3(CNC(=O)C3)CC2)n1 ZINC001258098584 1073616979 /nfs/dbraw/zinc/61/69/79/1073616979.db2.gz VEQZUYCIPUZZRT-UHFFFAOYSA-N 1 2 438.536 -0.448 20 30 IBEDLO C#CCNc1nc(N2CCC3(CNC(=O)C3)CC2)nc(N2CCC3(CNC(=O)C3)CC2)[nH+]1 ZINC001258098584 1073616969 /nfs/dbraw/zinc/61/69/69/1073616969.db2.gz VEQZUYCIPUZZRT-UHFFFAOYSA-N 1 2 438.536 -0.448 20 30 IBEDLO C[NH+]1CCC(C#N)(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC001259630955 1073634433 /nfs/dbraw/zinc/63/44/33/1073634433.db2.gz QFNPTGGCRWQHQZ-UHFFFAOYSA-N 1 2 428.536 -0.026 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 ZINC001286470799 1073668209 /nfs/dbraw/zinc/66/82/09/1073668209.db2.gz CICNJLOQHICLSH-PBHICJAKSA-N 1 2 428.584 -0.489 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 ZINC001286470800 1073668270 /nfs/dbraw/zinc/66/82/70/1073668270.db2.gz CICNJLOQHICLSH-RHSMWYFYSA-N 1 2 428.584 -0.489 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 ZINC001286470801 1073668252 /nfs/dbraw/zinc/66/82/52/1073668252.db2.gz CICNJLOQHICLSH-WMLDXEAASA-N 1 2 428.584 -0.489 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 ZINC001286470802 1073668261 /nfs/dbraw/zinc/66/82/61/1073668261.db2.gz CICNJLOQHICLSH-YOEHRIQHSA-N 1 2 428.584 -0.489 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCNC(=O)c2ccn[nH]2)CC1 ZINC001286471863 1073668291 /nfs/dbraw/zinc/66/82/91/1073668291.db2.gz ATUAMFHDWKUUOW-NRFANRHFSA-N 1 2 442.524 -0.162 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCNC(=O)c2ccn[nH]2)CC1 ZINC001286471866 1073668298 /nfs/dbraw/zinc/66/82/98/1073668298.db2.gz ATUAMFHDWKUUOW-OAQYLSRUSA-N 1 2 442.524 -0.162 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@H]2COCCO2)CC1 ZINC001286472924 1073668227 /nfs/dbraw/zinc/66/82/27/1073668227.db2.gz XKMZCBPDLRKSFK-CVEARBPZSA-N 1 2 426.543 -0.551 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@H]2COCCO2)CC1 ZINC001286472925 1073668181 /nfs/dbraw/zinc/66/81/81/1073668181.db2.gz XKMZCBPDLRKSFK-HOTGVXAUSA-N 1 2 426.543 -0.551 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@@H]2COCCO2)CC1 ZINC001286472926 1073668325 /nfs/dbraw/zinc/66/83/25/1073668325.db2.gz XKMZCBPDLRKSFK-HZPDHXFCSA-N 1 2 426.543 -0.551 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@@H]2COCCO2)CC1 ZINC001286472927 1073668306 /nfs/dbraw/zinc/66/83/06/1073668306.db2.gz XKMZCBPDLRKSFK-JKSUJKDBSA-N 1 2 426.543 -0.551 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)NC)CC1 ZINC001286473011 1073668239 /nfs/dbraw/zinc/66/82/39/1073668239.db2.gz NMNUIGHDGQAKTJ-IBGZPJMESA-N 1 2 440.570 -0.377 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)NC)CC1 ZINC001286473013 1073668279 /nfs/dbraw/zinc/66/82/79/1073668279.db2.gz NMNUIGHDGQAKTJ-LJQANCHMSA-N 1 2 440.570 -0.377 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)cc2)CC1 ZINC001286473177 1073668217 /nfs/dbraw/zinc/66/82/17/1073668217.db2.gz YFGOWDDOKAJNEC-HNNXBMFYSA-N 1 2 445.549 -0.209 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)cc2)CC1 ZINC001286473178 1073668910 /nfs/dbraw/zinc/66/89/10/1073668910.db2.gz YFGOWDDOKAJNEC-OAHLLOKOSA-N 1 2 445.549 -0.209 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(-c3cnn(C)c3)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001286477316 1073668843 /nfs/dbraw/zinc/66/88/43/1073668843.db2.gz WWNBVLAHJRPRRF-UHFFFAOYSA-N 1 2 433.538 -0.627 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(-c3noc4c3COCC4)n2CCCNS(C)(=O)=O)CC1 ZINC001286478526 1073668815 /nfs/dbraw/zinc/66/88/15/1073668815.db2.gz CQGQXVBCOLYJOV-UHFFFAOYSA-N 1 2 449.537 -0.300 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOC)CC1 ZINC001286481073 1073668961 /nfs/dbraw/zinc/66/89/61/1073668961.db2.gz RUQIZSGMZNJDNS-INIZCTEOSA-N 1 2 426.543 -0.597 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCOC)CC1 ZINC001286481075 1073668938 /nfs/dbraw/zinc/66/89/38/1073668938.db2.gz RUQIZSGMZNJDNS-MRXNPFEDSA-N 1 2 426.543 -0.597 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)on2)CC1 ZINC001286482000 1073668925 /nfs/dbraw/zinc/66/89/25/1073668925.db2.gz ZDPRHAHBACZYEQ-KRWDZBQOSA-N 1 2 449.537 -0.289 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)on2)CC1 ZINC001286482015 1073668824 /nfs/dbraw/zinc/66/88/24/1073668824.db2.gz ZDPRHAHBACZYEQ-QGZVFWFLSA-N 1 2 449.537 -0.289 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 ZINC001286483956 1073668975 /nfs/dbraw/zinc/66/89/75/1073668975.db2.gz AZCLDTZLNDDTMJ-QGZVFWFLSA-N 1 2 449.581 -0.420 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(Cn3nc(C)cc3C)n2CCCNS(C)(=O)=O)CC1 ZINC001286484383 1073668876 /nfs/dbraw/zinc/66/88/76/1073668876.db2.gz JRNBOFZGHVDUMJ-UHFFFAOYSA-N 1 2 434.570 -0.166 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCNS(=O)(=O)CC)CC1 ZINC001286485112 1073668864 /nfs/dbraw/zinc/66/88/64/1073668864.db2.gz DEQPZULFPDSJAF-IRXDYDNUSA-N 1 2 440.570 -0.303 20 30 IBEDLO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)[NH+]2CCOCC2)CC1 ZINC001286490688 1073669545 /nfs/dbraw/zinc/66/95/45/1073669545.db2.gz OXEFINLNVBQNBF-AEFFLSMTSA-N 1 2 443.552 -0.084 20 30 IBEDLO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C)[NH+]2CCOCC2)CC1 ZINC001286490689 1073669674 /nfs/dbraw/zinc/66/96/74/1073669674.db2.gz OXEFINLNVBQNBF-FUHWJXTLSA-N 1 2 443.552 -0.084 20 30 IBEDLO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H](C)[NH+]2CCOCC2)CC1 ZINC001286490690 1073669600 /nfs/dbraw/zinc/66/96/00/1073669600.db2.gz OXEFINLNVBQNBF-SJLPKXTDSA-N 1 2 443.552 -0.084 20 30 IBEDLO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](C)[NH+]2CCOCC2)CC1 ZINC001286490691 1073669661 /nfs/dbraw/zinc/66/96/61/1073669661.db2.gz OXEFINLNVBQNBF-WMZOPIPTSA-N 1 2 443.552 -0.084 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 ZINC001292889546 1073752134 /nfs/dbraw/zinc/75/21/34/1073752134.db2.gz FAODXCLZGZRHFM-INIZCTEOSA-N 1 2 435.525 -0.652 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 ZINC001292889546 1073752123 /nfs/dbraw/zinc/75/21/23/1073752123.db2.gz FAODXCLZGZRHFM-INIZCTEOSA-N 1 2 435.525 -0.652 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 ZINC001292889547 1073752162 /nfs/dbraw/zinc/75/21/62/1073752162.db2.gz FAODXCLZGZRHFM-MRXNPFEDSA-N 1 2 435.525 -0.652 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 ZINC001292889547 1073752154 /nfs/dbraw/zinc/75/21/54/1073752154.db2.gz FAODXCLZGZRHFM-MRXNPFEDSA-N 1 2 435.525 -0.652 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@H]1C ZINC001300310294 1074339233 /nfs/dbraw/zinc/33/92/33/1074339233.db2.gz LXBSUQHWFZARRL-BBWFWOEESA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001300310294 1074339225 /nfs/dbraw/zinc/33/92/25/1074339225.db2.gz LXBSUQHWFZARRL-BBWFWOEESA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@H]1C ZINC001300310295 1074339186 /nfs/dbraw/zinc/33/91/86/1074339186.db2.gz LXBSUQHWFZARRL-GVDBMIGSSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001300310295 1074339181 /nfs/dbraw/zinc/33/91/81/1074339181.db2.gz LXBSUQHWFZARRL-GVDBMIGSSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001300310296 1074339425 /nfs/dbraw/zinc/33/94/25/1074339425.db2.gz LXBSUQHWFZARRL-ULQDDVLXSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001300310296 1074339414 /nfs/dbraw/zinc/33/94/14/1074339414.db2.gz LXBSUQHWFZARRL-ULQDDVLXSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001300310297 1074339271 /nfs/dbraw/zinc/33/92/71/1074339271.db2.gz LXBSUQHWFZARRL-YESZJQIVSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001300310297 1074339265 /nfs/dbraw/zinc/33/92/65/1074339265.db2.gz LXBSUQHWFZARRL-YESZJQIVSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001300675344 1074346435 /nfs/dbraw/zinc/34/64/35/1074346435.db2.gz PPQUDXGFMWICPK-UHFFFAOYSA-N 1 2 431.541 -0.349 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2CCCNS(=O)(=O)CC)CC1 ZINC001300681490 1074346914 /nfs/dbraw/zinc/34/69/14/1074346914.db2.gz RJNPGUWUVCWGMO-UHFFFAOYSA-N 1 2 425.559 -0.499 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)N3CCCC3)n2CCCn2cc(CO)nn2)CC1 ZINC001300681507 1074347064 /nfs/dbraw/zinc/34/70/64/1074347064.db2.gz RSFRVLGGRCBQPB-UHFFFAOYSA-N 1 2 427.513 -0.557 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 ZINC001300682014 1074346982 /nfs/dbraw/zinc/34/69/82/1074346982.db2.gz GJMQLCOJGDAARA-MRXNPFEDSA-N 1 2 437.570 -0.405 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)nc2)CC1 ZINC001300682618 1074346944 /nfs/dbraw/zinc/34/69/44/1074346944.db2.gz HYDJNRMWIZBRIM-AWEZNQCLSA-N 1 2 446.537 -0.814 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)nc2)CC1 ZINC001300682626 1074346781 /nfs/dbraw/zinc/34/67/81/1074346781.db2.gz HYDJNRMWIZBRIM-CQSZACIVSA-N 1 2 446.537 -0.814 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001300683099 1074346962 /nfs/dbraw/zinc/34/69/62/1074346962.db2.gz WOGQDSPDRFVKMH-HTXNQAPBSA-N 1 2 440.508 -0.302 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001300683100 1074347097 /nfs/dbraw/zinc/34/70/97/1074347097.db2.gz WOGQDSPDRFVKMH-ZPHPHTNESA-N 1 2 440.508 -0.302 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001300700404 1074347019 /nfs/dbraw/zinc/34/70/19/1074347019.db2.gz OLYOWVLNLYRLMA-KRWDZBQOSA-N 1 2 437.566 -0.133 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001300700405 1074346810 /nfs/dbraw/zinc/34/68/10/1074346810.db2.gz OLYOWVLNLYRLMA-QGZVFWFLSA-N 1 2 437.566 -0.133 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)Cc2ccon2)CC1 ZINC001300700683 1074346894 /nfs/dbraw/zinc/34/68/94/1074346894.db2.gz UKHIUVDPOSAEQQ-INIZCTEOSA-N 1 2 449.537 -0.355 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNS(=O)(=O)Cc2ccon2)CC1 ZINC001300700684 1074347078 /nfs/dbraw/zinc/34/70/78/1074347078.db2.gz UKHIUVDPOSAEQQ-MRXNPFEDSA-N 1 2 449.537 -0.355 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 ZINC001300707438 1074347038 /nfs/dbraw/zinc/34/70/38/1074347038.db2.gz ZFIMDIGAMHUKAW-GOSISDBHSA-N 1 2 443.552 -0.349 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 ZINC001300707439 1074346871 /nfs/dbraw/zinc/34/68/71/1074346871.db2.gz ZFIMDIGAMHUKAW-SFHVURJKSA-N 1 2 443.552 -0.349 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCNS(C)(=O)=O)CC1 ZINC001300710566 1074347430 /nfs/dbraw/zinc/34/74/30/1074347430.db2.gz GUDSXGPJVHALHI-HOTGVXAUSA-N 1 2 426.543 -0.694 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]1(CO)COCC2(CCC2)[N@H+]1C ZINC001300987300 1073854006 /nfs/dbraw/zinc/85/40/06/1073854006.db2.gz SAIQQKGBGQTTDZ-FOIQADDNSA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]1(CO)COCC2(CCC2)[N@@H+]1C ZINC001300987300 1073853996 /nfs/dbraw/zinc/85/39/96/1073853996.db2.gz SAIQQKGBGQTTDZ-FOIQADDNSA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]1(CO)COCC2(CCC2)[N@H+]1C ZINC001300987304 1073853984 /nfs/dbraw/zinc/85/39/84/1073853984.db2.gz SAIQQKGBGQTTDZ-MGPUTAFESA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]1(CO)COCC2(CCC2)[N@@H+]1C ZINC001300987304 1073853977 /nfs/dbraw/zinc/85/39/77/1073853977.db2.gz SAIQQKGBGQTTDZ-MGPUTAFESA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@]1(CO)COCC2(CCC2)[N@H+]1C ZINC001300987306 1073853773 /nfs/dbraw/zinc/85/37/73/1073853773.db2.gz SAIQQKGBGQTTDZ-QRWLVFNGSA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@]1(CO)COCC2(CCC2)[N@@H+]1C ZINC001300987306 1073853767 /nfs/dbraw/zinc/85/37/67/1073853767.db2.gz SAIQQKGBGQTTDZ-QRWLVFNGSA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@]1(CO)COCC2(CCC2)[N@H+]1C ZINC001300987308 1073854031 /nfs/dbraw/zinc/85/40/31/1073854031.db2.gz SAIQQKGBGQTTDZ-YWZLYKJASA-N 1 2 436.534 -0.043 20 30 IBEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@]1(CO)COCC2(CCC2)[N@@H+]1C ZINC001300987308 1073854020 /nfs/dbraw/zinc/85/40/20/1073854020.db2.gz SAIQQKGBGQTTDZ-YWZLYKJASA-N 1 2 436.534 -0.043 20 30 IBEDLO C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001301478001 1073863587 /nfs/dbraw/zinc/86/35/87/1073863587.db2.gz GOGJMVBRIDYQLT-UHFFFAOYSA-N 1 2 428.497 -0.004 20 30 IBEDLO COCCO[C@H](C)c1nnc(N2CCO[C@@H](C#N)C2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001302100461 1073892584 /nfs/dbraw/zinc/89/25/84/1073892584.db2.gz YXSBOQUPLWRNRD-AEFFLSMTSA-N 1 2 435.529 -0.105 20 30 IBEDLO COCCO[C@@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001302100462 1073892514 /nfs/dbraw/zinc/89/25/14/1073892514.db2.gz YXSBOQUPLWRNRD-FUHWJXTLSA-N 1 2 435.529 -0.105 20 30 IBEDLO COCCO[C@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001302100463 1073892617 /nfs/dbraw/zinc/89/26/17/1073892617.db2.gz YXSBOQUPLWRNRD-SJLPKXTDSA-N 1 2 435.529 -0.105 20 30 IBEDLO COCCO[C@@H](C)c1nnc(N2CCO[C@@H](C#N)C2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001302100464 1073892632 /nfs/dbraw/zinc/89/26/32/1073892632.db2.gz YXSBOQUPLWRNRD-WMZOPIPTSA-N 1 2 435.529 -0.105 20 30 IBEDLO C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)[NH+]2CCN(c3ccc(F)cc3)CC2)CC1 ZINC001302924014 1073921972 /nfs/dbraw/zinc/92/19/72/1073921972.db2.gz HNDSBELUAPQTDC-KRWDZBQOSA-N 1 2 437.541 -0.052 20 30 IBEDLO C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)[NH+]2CCN(c3ccc(F)cc3)CC2)CC1 ZINC001302924016 1073922049 /nfs/dbraw/zinc/92/20/49/1073922049.db2.gz HNDSBELUAPQTDC-QGZVFWFLSA-N 1 2 437.541 -0.052 20 30 IBEDLO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@@H+]2CCN3CCOC[C@]3(CO)C2)CC1 ZINC001308110403 1074007548 /nfs/dbraw/zinc/00/75/48/1074007548.db2.gz JUGMEGYGCPTRQD-IFMALSPDSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@H+]2CCN3CCOC[C@]3(CO)C2)CC1 ZINC001308110403 1074007540 /nfs/dbraw/zinc/00/75/40/1074007540.db2.gz JUGMEGYGCPTRQD-IFMALSPDSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@@H+]2CCN3CCOC[C@@]3(CO)C2)CC1 ZINC001308110406 1074007838 /nfs/dbraw/zinc/00/78/38/1074007838.db2.gz JUGMEGYGCPTRQD-IRLDBZIGSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@H+]2CCN3CCOC[C@@]3(CO)C2)CC1 ZINC001308110406 1074007829 /nfs/dbraw/zinc/00/78/29/1074007829.db2.gz JUGMEGYGCPTRQD-IRLDBZIGSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@@H+]2CCN3CCOC[C@]3(CO)C2)CC1 ZINC001308110408 1074007798 /nfs/dbraw/zinc/00/77/98/1074007798.db2.gz JUGMEGYGCPTRQD-RBBKRZOGSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@H+]2CCN3CCOC[C@]3(CO)C2)CC1 ZINC001308110408 1074007792 /nfs/dbraw/zinc/00/77/92/1074007792.db2.gz JUGMEGYGCPTRQD-RBBKRZOGSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@@H+]2CCN3CCOC[C@@]3(CO)C2)CC1 ZINC001308110410 1074007773 /nfs/dbraw/zinc/00/77/73/1074007773.db2.gz JUGMEGYGCPTRQD-UNMCSNQZSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@H+]2CCN3CCOC[C@@]3(CO)C2)CC1 ZINC001308110410 1074007762 /nfs/dbraw/zinc/00/77/62/1074007762.db2.gz JUGMEGYGCPTRQD-UNMCSNQZSA-N 1 2 431.512 -0.087 20 30 IBEDLO N#C[C@]12CN(C(=O)NCCC(=O)N3CCN(c4cccc[nH+]4)CC3)C[C@H]1CS(=O)(=O)C2 ZINC001311754462 1074029712 /nfs/dbraw/zinc/02/97/12/1074029712.db2.gz PQMWZPZQESDYHS-OXJNMPFZSA-N 1 2 446.533 -0.300 20 30 IBEDLO C#CCNS(=O)(=O)N1CCN(C(=O)NC2CC[NH+](CC(=O)OC(C)(C)C)CC2)CC1 ZINC001313163596 1074039829 /nfs/dbraw/zinc/03/98/29/1074039829.db2.gz QRRGSMWGAKDESE-UHFFFAOYSA-N 1 2 443.570 -0.413 20 30 IBEDLO COCCN(CCC#N)c1nnc([C@@H]2CCC(=O)N2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001316101983 1074114659 /nfs/dbraw/zinc/11/46/59/1074114659.db2.gz SQOMRAYKQNNZHS-KRWDZBQOSA-N 1 2 432.529 -0.240 20 30 IBEDLO COCCN(CCC#N)c1nnc([C@H]2CCC(=O)N2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001316101987 1074114823 /nfs/dbraw/zinc/11/48/23/1074114823.db2.gz SQOMRAYKQNNZHS-QGZVFWFLSA-N 1 2 432.529 -0.240 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)CC1 ZINC001318280436 1074158197 /nfs/dbraw/zinc/15/81/97/1074158197.db2.gz IMXLTFXPXJNPOF-UHFFFAOYSA-N 1 2 444.536 -0.456 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)CC1 ZINC001318280436 1074158191 /nfs/dbraw/zinc/15/81/91/1074158191.db2.gz IMXLTFXPXJNPOF-UHFFFAOYSA-N 1 2 444.536 -0.456 20 30 IBEDLO O=C(CCNC(=O)NCCNC(=O)C1N=CC=CC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC001318406744 1074163422 /nfs/dbraw/zinc/16/34/22/1074163422.db2.gz IRYKVPYKHBVYJP-FMQUCBEESA-N 1 2 441.492 -0.054 20 30 IBEDLO O=C(CCNC(=O)NCCNC(=O)C1N=CC=CC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC001318406759 1074163498 /nfs/dbraw/zinc/16/34/98/1074163498.db2.gz IRYKVPYKHBVYJP-VXPUYCOJSA-N 1 2 441.492 -0.054 20 30 IBEDLO O=C(CCNC(=O)C1N=CC=CC1=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC001318866263 1074178628 /nfs/dbraw/zinc/17/86/28/1074178628.db2.gz RBIPXQVFECYYNH-MRCUWXFGSA-N 1 2 441.492 -0.122 20 30 IBEDLO O=C(CCNC(=O)C1N=CC=CC1=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC001318866263 1074178621 /nfs/dbraw/zinc/17/86/21/1074178621.db2.gz RBIPXQVFECYYNH-MRCUWXFGSA-N 1 2 441.492 -0.122 20 30 IBEDLO O=C(CCNC(=O)C1N=CC=CC1=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC001318866264 1074178541 /nfs/dbraw/zinc/17/85/41/1074178541.db2.gz RBIPXQVFECYYNH-QZQOTICOSA-N 1 2 441.492 -0.122 20 30 IBEDLO O=C(CCNC(=O)C1N=CC=CC1=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC001318866264 1074178537 /nfs/dbraw/zinc/17/85/37/1074178537.db2.gz RBIPXQVFECYYNH-QZQOTICOSA-N 1 2 441.492 -0.122 20 30 IBEDLO Cn1cc(S(=O)(=O)NN=Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)c(=O)n(C)c1=O ZINC001319512813 1074196434 /nfs/dbraw/zinc/19/64/34/1074196434.db2.gz GNQZDYBWNFIOHS-UHFFFAOYSA-N 1 2 438.485 -0.713 20 30 IBEDLO C[C@H](C(=O)NC[C@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1)n1cnc(C#N)n1 ZINC001322487576 1074246452 /nfs/dbraw/zinc/24/64/52/1074246452.db2.gz IWMGKKRDCINUIG-CABCVRRESA-N 1 2 425.497 -0.326 20 30 IBEDLO C[C@@H](C(=O)NC[C@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1)n1cnc(C#N)n1 ZINC001322487577 1074246299 /nfs/dbraw/zinc/24/62/99/1074246299.db2.gz IWMGKKRDCINUIG-GJZGRUSLSA-N 1 2 425.497 -0.326 20 30 IBEDLO C[C@H](C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1)n1cnc(C#N)n1 ZINC001322487578 1074246423 /nfs/dbraw/zinc/24/64/23/1074246423.db2.gz IWMGKKRDCINUIG-HUUCEWRRSA-N 1 2 425.497 -0.326 20 30 IBEDLO C[C@@H](C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1)n1cnc(C#N)n1 ZINC001322487579 1074246733 /nfs/dbraw/zinc/24/67/33/1074246733.db2.gz IWMGKKRDCINUIG-LSDHHAIUSA-N 1 2 425.497 -0.326 20 30 IBEDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC001327343168 1074287542 /nfs/dbraw/zinc/28/75/42/1074287542.db2.gz MKVWCDRFVBJECR-UHFFFAOYSA-N 1 2 428.536 -0.650 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001331363773 1074297882 /nfs/dbraw/zinc/29/78/82/1074297882.db2.gz KEQKWTKMLCHXON-MSOLQXFVSA-N 1 2 429.477 -0.085 20 30 IBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001331363793 1074298059 /nfs/dbraw/zinc/29/80/59/1074298059.db2.gz KEQKWTKMLCHXON-QZTJIDSGSA-N 1 2 429.477 -0.085 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001331363795 1074297978 /nfs/dbraw/zinc/29/79/78/1074297978.db2.gz KEQKWTKMLCHXON-ROUUACIJSA-N 1 2 429.477 -0.085 20 30 IBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001331363798 1074297917 /nfs/dbraw/zinc/29/79/17/1074297917.db2.gz KEQKWTKMLCHXON-ZWKOTPCHSA-N 1 2 429.477 -0.085 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C2CCC(NC(=O)COCCOC)CC2)CC1 ZINC001338976703 1074313462 /nfs/dbraw/zinc/31/34/62/1074313462.db2.gz NLBKPBHKNKIANZ-UHFFFAOYSA-N 1 2 436.553 -0.392 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C2CCC(NC(=O)COCCOC)CC2)CC1 ZINC001338976703 1074313455 /nfs/dbraw/zinc/31/34/55/1074313455.db2.gz NLBKPBHKNKIANZ-UHFFFAOYSA-N 1 2 436.553 -0.392 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001358890756 1074357020 /nfs/dbraw/zinc/35/70/20/1074357020.db2.gz VEJCBILWDLBGSL-BBWFWOEESA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)[NH+]1CCOCC1 ZINC001358890757 1074357005 /nfs/dbraw/zinc/35/70/05/1074357005.db2.gz VEJCBILWDLBGSL-GVDBMIGSSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001358890758 1074357163 /nfs/dbraw/zinc/35/71/63/1074357163.db2.gz VEJCBILWDLBGSL-ULQDDVLXSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001358890759 1074357113 /nfs/dbraw/zinc/35/71/13/1074357113.db2.gz VEJCBILWDLBGSL-YESZJQIVSA-N 1 2 440.570 -0.210 20 30 IBEDLO C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001358930640 1074357645 /nfs/dbraw/zinc/35/76/45/1074357645.db2.gz ZKGDQTMOQNHFLR-KRWDZBQOSA-N 1 2 440.570 -0.207 20 30 IBEDLO C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001358930641 1074357526 /nfs/dbraw/zinc/35/75/26/1074357526.db2.gz ZKGDQTMOQNHFLR-QGZVFWFLSA-N 1 2 440.570 -0.207 20 30 IBEDLO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)[NH+]1CCOCC1 ZINC001358948932 1074357893 /nfs/dbraw/zinc/35/78/93/1074357893.db2.gz OYZODVKEPQGSQI-INIZCTEOSA-N 1 2 440.570 -0.209 20 30 IBEDLO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)[NH+]1CCOCC1 ZINC001358948933 1074357953 /nfs/dbraw/zinc/35/79/53/1074357953.db2.gz OYZODVKEPQGSQI-MRXNPFEDSA-N 1 2 440.570 -0.209 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CC1 ZINC001359028052 1074360891 /nfs/dbraw/zinc/36/08/91/1074360891.db2.gz FSNHVDNJVAHAPW-UHFFFAOYSA-N 1 2 429.525 -0.449 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)N3CCCC3)n2CCNC(=O)c2ccn[nH]2)CC1 ZINC001359028293 1074360922 /nfs/dbraw/zinc/36/09/22/1074360922.db2.gz NNQOGABRFQVFMS-UHFFFAOYSA-N 1 2 425.497 -0.578 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2CCCN(CC)S(C)(=O)=O)CC1 ZINC001359028391 1074360813 /nfs/dbraw/zinc/36/08/13/1074360813.db2.gz QQUVUGJLPHTBHK-UHFFFAOYSA-N 1 2 439.586 -0.157 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)N3CCCC3)n2CCOCCS(C)(=O)=O)CC1 ZINC001359028493 1074360823 /nfs/dbraw/zinc/36/08/23/1074360823.db2.gz UUCNQQBBHORSSL-UHFFFAOYSA-N 1 2 438.554 -0.670 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(CC)CC)n2CCS(=O)(=O)NC)CC1 ZINC001359028575 1074360767 /nfs/dbraw/zinc/36/07/67/1074360767.db2.gz WXHRRGUAEHBJDT-UHFFFAOYSA-N 1 2 425.559 -0.499 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(C(N)=O)c2)CC1 ZINC001359028732 1074360932 /nfs/dbraw/zinc/36/09/32/1074360932.db2.gz CLVOCCOOSDIRNU-HNNXBMFYSA-N 1 2 445.549 -0.209 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(C(N)=O)c2)CC1 ZINC001359028733 1074360838 /nfs/dbraw/zinc/36/08/38/1074360838.db2.gz CLVOCCOOSDIRNU-OAHLLOKOSA-N 1 2 445.549 -0.209 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCNC(=O)C(C)C)CC1 ZINC001359028890 1074361249 /nfs/dbraw/zinc/36/12/49/1074361249.db2.gz IHDWKUZWHPYBQU-INIZCTEOSA-N 1 2 439.586 -0.194 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCNC(=O)C(C)C)CC1 ZINC001359028891 1074361332 /nfs/dbraw/zinc/36/13/32/1074361332.db2.gz IHDWKUZWHPYBQU-MRXNPFEDSA-N 1 2 439.586 -0.194 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2NC(=O)CC2(C)C)CC1 ZINC001359029180 1074361412 /nfs/dbraw/zinc/36/14/12/1074361412.db2.gz QWBCLSLAIABVBL-CABCVRRESA-N 1 2 437.570 -0.442 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2NC(=O)CC2(C)C)CC1 ZINC001359029181 1074361451 /nfs/dbraw/zinc/36/14/51/1074361451.db2.gz QWBCLSLAIABVBL-GJZGRUSLSA-N 1 2 437.570 -0.442 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2NC(=O)CC2(C)C)CC1 ZINC001359029182 1074361196 /nfs/dbraw/zinc/36/11/96/1074361196.db2.gz QWBCLSLAIABVBL-HUUCEWRRSA-N 1 2 437.570 -0.442 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2NC(=O)CC2(C)C)CC1 ZINC001359029183 1074361261 /nfs/dbraw/zinc/36/12/61/1074361261.db2.gz QWBCLSLAIABVBL-LSDHHAIUSA-N 1 2 437.570 -0.442 20 30 IBEDLO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)[NH+]2CCOCC2)CC1 ZINC001359029234 1074361383 /nfs/dbraw/zinc/36/13/83/1074361383.db2.gz RUDUXQYFWCNQHV-DLBZAZTESA-N 1 2 439.586 -0.636 20 30 IBEDLO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)[NH+]2CCOCC2)CC1 ZINC001359029235 1074361370 /nfs/dbraw/zinc/36/13/70/1074361370.db2.gz RUDUXQYFWCNQHV-IAGOWNOFSA-N 1 2 439.586 -0.636 20 30 IBEDLO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)[NH+]2CCOCC2)CC1 ZINC001359029236 1074361275 /nfs/dbraw/zinc/36/12/75/1074361275.db2.gz RUDUXQYFWCNQHV-IRXDYDNUSA-N 1 2 439.586 -0.636 20 30 IBEDLO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)[NH+]2CCOCC2)CC1 ZINC001359029237 1074361432 /nfs/dbraw/zinc/36/14/32/1074361432.db2.gz RUDUXQYFWCNQHV-SJORKVTESA-N 1 2 439.586 -0.636 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@H](C)CC)CC1 ZINC001359029460 1074361290 /nfs/dbraw/zinc/36/12/90/1074361290.db2.gz YNOVHSVOISCNAA-CVEARBPZSA-N 1 2 439.586 -0.052 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@@H](C)CC)CC1 ZINC001359029461 1074361215 /nfs/dbraw/zinc/36/12/15/1074361215.db2.gz YNOVHSVOISCNAA-HOTGVXAUSA-N 1 2 439.586 -0.052 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@H](C)CC)CC1 ZINC001359029462 1074361304 /nfs/dbraw/zinc/36/13/04/1074361304.db2.gz YNOVHSVOISCNAA-HZPDHXFCSA-N 1 2 439.586 -0.052 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@@H](C)CC)CC1 ZINC001359029463 1074361231 /nfs/dbraw/zinc/36/12/31/1074361231.db2.gz YNOVHSVOISCNAA-JKSUJKDBSA-N 1 2 439.586 -0.052 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCCOC)CC1 ZINC001359035667 1074361471 /nfs/dbraw/zinc/36/14/71/1074361471.db2.gz ASJMNWCOHHYXLY-KRWDZBQOSA-N 1 2 440.570 -0.207 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCCOC)CC1 ZINC001359035668 1074361862 /nfs/dbraw/zinc/36/18/62/1074361862.db2.gz ASJMNWCOHHYXLY-QGZVFWFLSA-N 1 2 440.570 -0.207 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCC2)CC1 ZINC001359035888 1074361772 /nfs/dbraw/zinc/36/17/72/1074361772.db2.gz HMEATJOHCHRDIW-INIZCTEOSA-N 1 2 438.554 -0.719 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCC2)CC1 ZINC001359035889 1074361823 /nfs/dbraw/zinc/36/18/23/1074361823.db2.gz HMEATJOHCHRDIW-MRXNPFEDSA-N 1 2 438.554 -0.719 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C)COC2)CC1 ZINC001359035940 1074361851 /nfs/dbraw/zinc/36/18/51/1074361851.db2.gz JARGKIBJEWRYAO-INIZCTEOSA-N 1 2 438.554 -0.597 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C)COC2)CC1 ZINC001359035941 1074361839 /nfs/dbraw/zinc/36/18/39/1074361839.db2.gz JARGKIBJEWRYAO-MRXNPFEDSA-N 1 2 438.554 -0.597 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cn[nH]c2)CC1 ZINC001359036273 1074361787 /nfs/dbraw/zinc/36/17/87/1074361787.db2.gz RVJCNQHYBSZIEN-KRWDZBQOSA-N 1 2 448.553 -0.668 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cn[nH]c2)CC1 ZINC001359036274 1074361922 /nfs/dbraw/zinc/36/19/22/1074361922.db2.gz RVJCNQHYBSZIEN-QGZVFWFLSA-N 1 2 448.553 -0.668 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccn(C)n2)CC1 ZINC001359036439 1074361754 /nfs/dbraw/zinc/36/17/54/1074361754.db2.gz WRBMJPLKWGFYDL-KRWDZBQOSA-N 1 2 448.553 -0.852 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccn(C)n2)CC1 ZINC001359036440 1074361968 /nfs/dbraw/zinc/36/19/68/1074361968.db2.gz WRBMJPLKWGFYDL-QGZVFWFLSA-N 1 2 448.553 -0.852 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(Cc3cccnc3)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001359036621 1074361898 /nfs/dbraw/zinc/36/18/98/1074361898.db2.gz BXWIKUAQHCIORC-UHFFFAOYSA-N 1 2 444.561 -0.041 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(Cc3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001359036919 1074361956 /nfs/dbraw/zinc/36/19/56/1074361956.db2.gz OAJFTDURKLROKY-UHFFFAOYSA-N 1 2 444.561 -0.041 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(Cc3ccncc3)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001359037341 1074361908 /nfs/dbraw/zinc/36/19/08/1074361908.db2.gz GFHNXABFEBFXSR-UHFFFAOYSA-N 1 2 444.561 -0.041 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)NC(C)C)CC1 ZINC001359038412 1074362359 /nfs/dbraw/zinc/36/23/59/1074362359.db2.gz VJWZCGFRNAFQSV-UHFFFAOYSA-N 1 2 437.570 -0.517 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc(COCC)n2CCS(=O)(=O)N2CCSCC2)CC1 ZINC001359039665 1074362278 /nfs/dbraw/zinc/36/22/78/1074362278.db2.gz QQUOYDGTTAUOSA-UHFFFAOYSA-N 1 2 442.611 -0.052 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CC(=O)N2CCOCC2)CC1 ZINC001359040170 1074362201 /nfs/dbraw/zinc/36/22/01/1074362201.db2.gz KMKVDKUZURENCF-HKUYNNGSSA-N 1 2 432.525 -0.384 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCS(=O)(=O)N(C)C)CC1 ZINC001359040292 1074362303 /nfs/dbraw/zinc/36/23/03/1074362303.db2.gz OHPNYRGAXXLEOA-IRXDYDNUSA-N 1 2 440.570 -0.351 20 30 IBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCCNS(C)(=O)=O)CC1 ZINC001359040320 1074362390 /nfs/dbraw/zinc/36/23/90/1074362390.db2.gz PDXLQRHCNAWPNE-IRXDYDNUSA-N 1 2 440.570 -0.303 20 30 IBEDLO C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001359300193 1074366698 /nfs/dbraw/zinc/36/66/98/1074366698.db2.gz WEJSDVSLTJIRGJ-HNNXBMFYSA-N 1 2 425.497 -0.044 20 30 IBEDLO C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001359300194 1074366678 /nfs/dbraw/zinc/36/66/78/1074366678.db2.gz WEJSDVSLTJIRGJ-OAHLLOKOSA-N 1 2 425.497 -0.044 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CNc2ccc(S(N)(=O)=O)cc2F)CC1 ZINC001443353608 1074433013 /nfs/dbraw/zinc/43/30/13/1074433013.db2.gz GFPXNOYKXLJYDI-UHFFFAOYSA-N 1 2 425.486 -0.831 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CNc2ccc(S(N)(=O)=O)cc2F)CC1 ZINC001443353608 1074433008 /nfs/dbraw/zinc/43/30/08/1074433008.db2.gz GFPXNOYKXLJYDI-UHFFFAOYSA-N 1 2 425.486 -0.831 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N[C@@H](C)CO)cc2)CC1 ZINC001443358177 1074432753 /nfs/dbraw/zinc/43/27/53/1074432753.db2.gz NALUJNOLQKREAK-INIZCTEOSA-N 1 2 436.534 -0.757 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N[C@@H](C)CO)cc2)CC1 ZINC001443358177 1074432746 /nfs/dbraw/zinc/43/27/46/1074432746.db2.gz NALUJNOLQKREAK-INIZCTEOSA-N 1 2 436.534 -0.757 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N[C@H](C)CO)cc2)CC1 ZINC001443358184 1074432995 /nfs/dbraw/zinc/43/29/95/1074432995.db2.gz NALUJNOLQKREAK-MRXNPFEDSA-N 1 2 436.534 -0.757 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N[C@H](C)CO)cc2)CC1 ZINC001443358184 1074432993 /nfs/dbraw/zinc/43/29/93/1074432993.db2.gz NALUJNOLQKREAK-MRXNPFEDSA-N 1 2 436.534 -0.757 20 30 IBEDLO C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)C2CCCCC2)CC1 ZINC001449059241 1074449358 /nfs/dbraw/zinc/44/93/58/1074449358.db2.gz IOISGGXAOCKDBG-IBGZPJMESA-N 1 2 428.537 -0.089 20 30 IBEDLO C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C2CCCCC2)CC1 ZINC001449059241 1074449353 /nfs/dbraw/zinc/44/93/53/1074449353.db2.gz IOISGGXAOCKDBG-IBGZPJMESA-N 1 2 428.537 -0.089 20 30 IBEDLO C#CCNS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3C2)CC1 ZINC001455115863 1074481626 /nfs/dbraw/zinc/48/16/26/1074481626.db2.gz SXYSLOQUFQXHLD-UHFFFAOYSA-N 1 2 436.534 -0.326 20 30 IBEDLO C#CCNS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)CC1 ZINC001455115863 1074481623 /nfs/dbraw/zinc/48/16/23/1074481623.db2.gz SXYSLOQUFQXHLD-UHFFFAOYSA-N 1 2 436.534 -0.326 20 30 IBEDLO C#CC[NH+]1CCC(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 ZINC001455947320 1074489216 /nfs/dbraw/zinc/48/92/16/1074489216.db2.gz RKQXLCFSCIVPLI-GOSISDBHSA-N 1 2 441.575 -0.018 20 30 IBEDLO C#CC[NH+]1CCC(NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 ZINC001455947327 1074489313 /nfs/dbraw/zinc/48/93/13/1074489313.db2.gz RKQXLCFSCIVPLI-SFHVURJKSA-N 1 2 441.575 -0.018 20 30 IBEDLO Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c(C#N)c1 ZINC001462816581 1074518041 /nfs/dbraw/zinc/51/80/41/1074518041.db2.gz MUKHIINRALGFOZ-UHFFFAOYSA-N 1 2 427.552 -0.335 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 ZINC001464846071 1074541551 /nfs/dbraw/zinc/54/15/51/1074541551.db2.gz LFUQARCGVQHSPX-KRWDZBQOSA-N 1 2 434.537 -0.150 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 ZINC001464846071 1074541544 /nfs/dbraw/zinc/54/15/44/1074541544.db2.gz LFUQARCGVQHSPX-KRWDZBQOSA-N 1 2 434.537 -0.150 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 ZINC001464846076 1074541770 /nfs/dbraw/zinc/54/17/70/1074541770.db2.gz LFUQARCGVQHSPX-QGZVFWFLSA-N 1 2 434.537 -0.150 20 30 IBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 ZINC001464846076 1074541767 /nfs/dbraw/zinc/54/17/67/1074541767.db2.gz LFUQARCGVQHSPX-QGZVFWFLSA-N 1 2 434.537 -0.150 20 30 IBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)NC[C@H](C)O)cc2)CC1 ZINC001464847566 1074541686 /nfs/dbraw/zinc/54/16/86/1074541686.db2.gz 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