smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@H+](C)CCN1CC2(CCN(Cc3cccc(C#N)c3)CC2)OC1=O ZINC000072410815 205347949 /nfs/dbraw/zinc/34/79/49/205347949.db2.gz BVXMRLXASIXFQP-UHFFFAOYSA-N 1 1 384.524 2.933 50 30 GFEAMO CC(C)C[N@@H+](C)CCN1CC2(CCN(Cc3cccc(C#N)c3)CC2)OC1=O ZINC000072410815 205347952 /nfs/dbraw/zinc/34/79/52/205347952.db2.gz BVXMRLXASIXFQP-UHFFFAOYSA-N 1 1 384.524 2.933 50 30 GFEAMO C=CC[N@@H+]1CC[C@H](CNC(=O)c2cccc(-c3cc(C(=O)OC)n(C)c3)c2)C1 ZINC000534631866 570910296 /nfs/dbraw/zinc/91/02/96/570910296.db2.gz DPSJXHOIBQCQTQ-MRXNPFEDSA-N 1 1 381.476 2.716 50 30 GFEAMO CO/[NH+]=C/c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004049812 204025586 /nfs/dbraw/zinc/02/55/86/204025586.db2.gz XIWVYGPWWJJNFK-KGENOOAVSA-N 1 1 382.420 2.846 50 30 GFEAMO Cc1[nH+]ccn1-c1cc(N2CCC(C(=O)Nc3ccccc3C#N)CC2)ncn1 ZINC000070637910 205023686 /nfs/dbraw/zinc/02/36/86/205023686.db2.gz KLUPRPFOCNZLFC-UHFFFAOYSA-N 1 1 387.447 2.698 50 30 GFEAMO CSCCC[N@H+]1CCN(C)C2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1 ZINC000067786580 205259912 /nfs/dbraw/zinc/25/99/12/205259912.db2.gz PBYLTDPCCQUZSR-UHFFFAOYSA-N 1 1 386.565 2.534 50 30 GFEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012553796 221206172 /nfs/dbraw/zinc/20/61/72/221206172.db2.gz POAPOSPHZRFHHB-QGZVFWFLSA-N 1 1 378.476 2.854 50 30 GFEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012553796 221206175 /nfs/dbraw/zinc/20/61/75/221206175.db2.gz POAPOSPHZRFHHB-QGZVFWFLSA-N 1 1 378.476 2.854 50 30 GFEAMO C=CC[N@H+]1CCC[C@@H]1C(=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 ZINC000067755319 518860221 /nfs/dbraw/zinc/86/02/21/518860221.db2.gz UGCYOVSGZPWISE-MRXNPFEDSA-N 1 1 381.432 2.605 50 30 GFEAMO C=CCOC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)C ZINC000036156974 570553943 /nfs/dbraw/zinc/55/39/43/570553943.db2.gz CLSSWOSKPXQWHE-CQSZACIVSA-N 1 1 391.537 2.637 50 30 GFEAMO C=CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)C ZINC000036156974 570553947 /nfs/dbraw/zinc/55/39/47/570553947.db2.gz CLSSWOSKPXQWHE-CQSZACIVSA-N 1 1 391.537 2.637 50 30 GFEAMO C=CCOC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)C ZINC000036156971 570554157 /nfs/dbraw/zinc/55/41/57/570554157.db2.gz CLSSWOSKPXQWHE-AWEZNQCLSA-N 1 1 391.537 2.637 50 30 GFEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)C ZINC000036156971 570554159 /nfs/dbraw/zinc/55/41/59/570554159.db2.gz CLSSWOSKPXQWHE-AWEZNQCLSA-N 1 1 391.537 2.637 50 30 GFEAMO CC1CC[NH+](Cc2nc3sc4c(c3c(-n3cnc(C#N)n3)n2)CCC4)CC1 ZINC000014272295 570904602 /nfs/dbraw/zinc/90/46/02/570904602.db2.gz FZERDVQGCBJFQP-UHFFFAOYSA-N 1 1 379.493 2.864 50 30 GFEAMO C=C(C)C[NH+]1CCN(C(=O)c2ccc(-c3ccc(CC(N)=O)cc3)cc2)CC1 ZINC000534640834 570913341 /nfs/dbraw/zinc/91/33/41/570913341.db2.gz KWSMQEZPMIHDQK-UHFFFAOYSA-N 1 1 377.488 2.715 50 30 GFEAMO C=CCNC(=O)[C@@H]1Cc2ccccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12 ZINC000035870705 518921493 /nfs/dbraw/zinc/92/14/93/518921493.db2.gz JILCWPMGZFVNSI-FYYLOGMGSA-N 1 1 375.516 2.894 50 30 GFEAMO C[NH+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000018102416 523672146 /nfs/dbraw/zinc/67/21/46/523672146.db2.gz RALZOJTYNVGMPE-MRXNPFEDSA-N 1 1 397.456 2.745 50 30 GFEAMO OCCC#Cc1ccc(C[N@@H+]2CCN(Cc3ccccc3F)[C@@H](CCO)C2)cc1 ZINC000020600204 570283754 /nfs/dbraw/zinc/28/37/54/570283754.db2.gz ODKXDQBWEVHJEP-QHCPKHFHSA-N 1 1 396.506 2.628 50 30 GFEAMO OCCC#Cc1ccc(C[N@H+]2CCN(Cc3ccccc3F)[C@@H](CCO)C2)cc1 ZINC000020600204 570283758 /nfs/dbraw/zinc/28/37/58/570283758.db2.gz ODKXDQBWEVHJEP-QHCPKHFHSA-N 1 1 396.506 2.628 50 30 GFEAMO C[C@H](C(=O)NCCc1ccc(F)cc1)[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801089 570908199 /nfs/dbraw/zinc/90/81/99/570908199.db2.gz ZVPKNUKYGHNEMR-GOSISDBHSA-N 1 1 394.494 2.957 50 30 GFEAMO C[C@H](C(=O)NCCc1ccc(F)cc1)[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801089 570908201 /nfs/dbraw/zinc/90/82/01/570908201.db2.gz ZVPKNUKYGHNEMR-GOSISDBHSA-N 1 1 394.494 2.957 50 30 GFEAMO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000010056885 204329928 /nfs/dbraw/zinc/32/99/28/204329928.db2.gz URFNWPNMZSIWBE-KRWDZBQOSA-N 1 1 378.476 2.854 50 30 GFEAMO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000010056885 204329934 /nfs/dbraw/zinc/32/99/34/204329934.db2.gz URFNWPNMZSIWBE-KRWDZBQOSA-N 1 1 378.476 2.854 50 30 GFEAMO COc1ccccc1[C@H](CNS(=O)(=O)c1cccc(C#N)c1)[NH+]1CCCC1 ZINC000047032325 205107716 /nfs/dbraw/zinc/10/77/16/205107716.db2.gz SFMPJEWMJCJBNA-IBGZPJMESA-N 1 1 385.489 2.682 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3)[C@H](CCO)C2)cc1 ZINC000036385667 519330087 /nfs/dbraw/zinc/33/00/87/519330087.db2.gz UNWQKFBEZBYDFT-XMMPIXPASA-N 1 1 392.543 2.878 50 30 GFEAMO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCN(Cc3ccccc3)[C@H](CCO)C2)cc1 ZINC000036385667 519330093 /nfs/dbraw/zinc/33/00/93/519330093.db2.gz UNWQKFBEZBYDFT-XMMPIXPASA-N 1 1 392.543 2.878 50 30 GFEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3ccccc3)[C@H](CCO)C2)cc1 ZINC000036385667 519330100 /nfs/dbraw/zinc/33/01/00/519330100.db2.gz UNWQKFBEZBYDFT-XMMPIXPASA-N 1 1 392.543 2.878 50 30 GFEAMO OCCC#Cc1ccc(C[N@@H+]2CCN(Cc3ccccc3F)[C@H](CCO)C2)cc1 ZINC000104371855 570257977 /nfs/dbraw/zinc/25/79/77/570257977.db2.gz ODKXDQBWEVHJEP-HSZRJFAPSA-N 1 1 396.506 2.628 50 30 GFEAMO OCCC#Cc1ccc(C[N@H+]2CCN(Cc3ccccc3F)[C@H](CCO)C2)cc1 ZINC000104371855 570257979 /nfs/dbraw/zinc/25/79/79/570257979.db2.gz ODKXDQBWEVHJEP-HSZRJFAPSA-N 1 1 396.506 2.628 50 30 GFEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000029191462 570470052 /nfs/dbraw/zinc/47/00/52/570470052.db2.gz IUYDBLSQCBSKRH-GOSISDBHSA-N 1 1 397.445 2.667 50 30 GFEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000029191462 570470055 /nfs/dbraw/zinc/47/00/55/570470055.db2.gz IUYDBLSQCBSKRH-GOSISDBHSA-N 1 1 397.445 2.667 50 30 GFEAMO C#CC[N@@H+](CCC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1cccc(C)n1 ZINC000072305024 570514985 /nfs/dbraw/zinc/51/49/85/570514985.db2.gz RNRNMVHQNNDWDZ-UHFFFAOYSA-N 1 1 390.487 2.981 50 30 GFEAMO C#CC[N@H+](CCC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1cccc(C)n1 ZINC000072305024 570514988 /nfs/dbraw/zinc/51/49/88/570514988.db2.gz RNRNMVHQNNDWDZ-UHFFFAOYSA-N 1 1 390.487 2.981 50 30 GFEAMO CC(C)/[NH+]=C(/c1cccs1)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000102771586 570861305 /nfs/dbraw/zinc/86/13/05/570861305.db2.gz SRSFWLNLRYFKJU-MRCUWXFGSA-N 1 1 376.570 2.923 50 30 GFEAMO COc1ccc(N2CC[NH+](CC#CCOc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020388647 524424185 /nfs/dbraw/zinc/42/41/85/524424185.db2.gz UWAQCIPTXREEQA-UHFFFAOYSA-N 1 1 380.444 2.628 50 30 GFEAMO COc1ccc(NC(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000077197657 524560590 /nfs/dbraw/zinc/56/05/90/524560590.db2.gz RJMPDOWOZFCTAM-UHFFFAOYSA-N 1 1 379.460 2.887 50 30 GFEAMO COc1ccc(NC(=O)NCC#CC[N@H+]2CCc3ccccc3C2)cc1OC ZINC000077197657 524560597 /nfs/dbraw/zinc/56/05/97/524560597.db2.gz RJMPDOWOZFCTAM-UHFFFAOYSA-N 1 1 379.460 2.887 50 30 GFEAMO C=C(Br)CNC(=O)NCCC[N@@H+]1CCN(C)C[C@@H]1c1ccccc1 ZINC000106530281 551199896 /nfs/dbraw/zinc/19/98/96/551199896.db2.gz IUDZSXVAMZLXQU-QGZVFWFLSA-N 1 1 395.345 2.573 50 30 GFEAMO C=C(Br)CNC(=O)NCCCN1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000106530281 551199898 /nfs/dbraw/zinc/19/98/98/551199898.db2.gz IUDZSXVAMZLXQU-QGZVFWFLSA-N 1 1 395.345 2.573 50 30 GFEAMO C=C(Br)CNC(=O)NCCCN1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000106530281 551199899 /nfs/dbraw/zinc/19/98/99/551199899.db2.gz IUDZSXVAMZLXQU-QGZVFWFLSA-N 1 1 395.345 2.573 50 30 GFEAMO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2Br)cc1OC ZINC000004690343 570393547 /nfs/dbraw/zinc/39/35/47/570393547.db2.gz VQSWEPRZJIZISO-UHFFFAOYSA-N 1 1 379.210 2.944 50 30 GFEAMO N#Cc1cccc(NC(=O)C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c1 ZINC000012770871 571025239 /nfs/dbraw/zinc/02/52/39/571025239.db2.gz XRYQIYUMUGMIIR-UHFFFAOYSA-N 1 1 376.460 2.525 50 30 GFEAMO CO/[NH+]=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004049811 204024616 /nfs/dbraw/zinc/02/46/16/204024616.db2.gz BTDUZNAUJSTJOU-FYJGNVAPSA-N 1 1 386.383 2.677 50 30 GFEAMO CCCCc1nc(N2CC[NH+](CCOC)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095480062 136179576 /nfs/dbraw/zinc/17/95/76/136179576.db2.gz UABKQDQLRVOVJW-UHFFFAOYSA-N 1 1 386.540 2.916 50 30 GFEAMO COc1ccc(-c2cc(C#N)c(C(=N)Nc3cc[nH+]cc3)c(=O)[nH]2)cc1OC ZINC000035325243 570336599 /nfs/dbraw/zinc/33/65/99/570336599.db2.gz SMKFIDNYDWVSTK-UHFFFAOYSA-N 1 1 375.388 2.775 50 30 GFEAMO CN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000012440357 570676562 /nfs/dbraw/zinc/67/65/62/570676562.db2.gz KUONBJJBDBCCIP-GOSISDBHSA-N 1 1 382.504 2.729 50 30 GFEAMO CC(C)C[N@@H+](C)CCN1CC2(CCN(Cc3ccccc3C#N)CC2)OC1=O ZINC000072424617 205349400 /nfs/dbraw/zinc/34/94/00/205349400.db2.gz XGUCXDIEUCXWCO-UHFFFAOYSA-N 1 1 384.524 2.933 50 30 GFEAMO C#Cc1ccc(C[N@H+]2CCN(Cc3ccc(OC)cc3F)[C@@H](CCO)C2)cc1 ZINC000019223748 518359560 /nfs/dbraw/zinc/35/95/60/518359560.db2.gz WIDRSGSYYJIVGQ-NRFANRHFSA-N 1 1 382.479 2.884 50 30 GFEAMO C#Cc1ccc(C[N@@H+]2CCN(Cc3ccc(OC)cc3F)[C@@H](CCO)C2)cc1 ZINC000019223748 518359567 /nfs/dbraw/zinc/35/95/67/518359567.db2.gz WIDRSGSYYJIVGQ-NRFANRHFSA-N 1 1 382.479 2.884 50 30 GFEAMO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 ZINC000072270392 570434905 /nfs/dbraw/zinc/43/49/05/570434905.db2.gz QMYYZULGYOIJDS-AEFFLSMTSA-N 1 1 382.439 2.679 50 30 GFEAMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 ZINC000072270392 570434907 /nfs/dbraw/zinc/43/49/07/570434907.db2.gz QMYYZULGYOIJDS-AEFFLSMTSA-N 1 1 382.439 2.679 50 30 GFEAMO C#CCOC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147250 570549237 /nfs/dbraw/zinc/54/92/37/570549237.db2.gz XKZRZKTZRYBWCU-YADHBBJMSA-N 1 1 396.462 2.832 50 30 GFEAMO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCC[N@H+]1CCCC[C@@H]1C ZINC000012528472 570833212 /nfs/dbraw/zinc/83/32/12/570833212.db2.gz TYMYNMIHHIMPRS-HOTGVXAUSA-N 1 1 381.480 2.508 50 30 GFEAMO C[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000010226217 204331325 /nfs/dbraw/zinc/33/13/25/204331325.db2.gz DHZJROPDASTYPB-KRWDZBQOSA-N 1 1 390.487 2.914 50 30 GFEAMO COc1nccc(-c2cccc(C(=O)N3[C@@H]4CC[C@H]3C[N@@H+](C)CC4)c2)c1C#N ZINC000299763520 206186599 /nfs/dbraw/zinc/18/65/99/206186599.db2.gz XJPNSTXTJKQKJK-MSOLQXFVSA-N 1 1 376.460 2.938 50 30 GFEAMO Cc1ccc(C#N)c(N2CCC([N@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1 ZINC000071760852 136166252 /nfs/dbraw/zinc/16/62/52/136166252.db2.gz VPDOWQDJBNMQQE-IBGZPJMESA-N 1 1 381.524 2.565 50 30 GFEAMO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(Br)c2)cc1OC ZINC000004281350 523371719 /nfs/dbraw/zinc/37/17/19/523371719.db2.gz IHCMNXIOCFRWHS-UHFFFAOYSA-N 1 1 379.210 2.944 50 30 GFEAMO CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002365869 523888986 /nfs/dbraw/zinc/88/89/86/523888986.db2.gz SHVWCJIIJWULQP-JKSUJKDBSA-N 1 1 381.480 2.578 50 30 GFEAMO C[C@H](c1ccccc1)[NH+]1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1 ZINC000025394998 570749909 /nfs/dbraw/zinc/74/99/09/570749909.db2.gz FWNZPECNZGPRTE-QGZVFWFLSA-N 1 1 377.444 2.620 50 30 GFEAMO [NH2+]=C(NOC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000041097704 654622677 /nfs/dbraw/zinc/62/26/77/654622677.db2.gz IIOFGRXKGCKIOD-UHFFFAOYSA-N 1 1 380.231 2.977 50 30 GFEAMO COCC[N@H+]1CC[C@H](CNC(=O)c2ccc(-c3nc(C)cc(C)c3C#N)cc2)C1 ZINC000426707291 231254452 /nfs/dbraw/zinc/25/44/52/231254452.db2.gz XIEKKMBXAUGNAH-GOSISDBHSA-N 1 1 392.503 2.935 50 30 GFEAMO Cc1ccccc1CNC(=O)CN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000039935293 207334361 /nfs/dbraw/zinc/33/43/61/207334361.db2.gz AIWMYLZJCVRAIO-UHFFFAOYSA-N 1 1 376.504 2.691 50 30 GFEAMO N#Cc1ccccc1NC(=O)CC[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000023005457 208857452 /nfs/dbraw/zinc/85/74/52/208857452.db2.gz UTWHBUOYTZFWQN-UHFFFAOYSA-N 1 1 396.878 2.998 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](CC(C)(C)C)[C@@H](CCO)C2)s1 ZINC000020998131 519329244 /nfs/dbraw/zinc/32/92/44/519329244.db2.gz RBKVGBLUZIJCPA-KRWDZBQOSA-N 1 1 378.582 2.785 50 30 GFEAMO C#Cc1ccc(C[N@H+]2CCN(Cc3ccc(OC)cc3F)[C@H](CCO)C2)cc1 ZINC000104425873 570258591 /nfs/dbraw/zinc/25/85/91/570258591.db2.gz WIDRSGSYYJIVGQ-OAQYLSRUSA-N 1 1 382.479 2.884 50 30 GFEAMO C#Cc1ccc(C[N@@H+]2CCN(Cc3ccc(OC)cc3F)[C@H](CCO)C2)cc1 ZINC000104425873 570258594 /nfs/dbraw/zinc/25/85/94/570258594.db2.gz WIDRSGSYYJIVGQ-OAQYLSRUSA-N 1 1 382.479 2.884 50 30 GFEAMO Cc1c(C[N@@H+]2CCCn3nc([C@H](O)c4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260314 570342544 /nfs/dbraw/zinc/34/25/44/570342544.db2.gz KGTIUFRBHBGWPW-JOCHJYFZSA-N 1 1 375.476 2.889 50 30 GFEAMO Cc1c(C[N@H+]2CCCn3nc([C@H](O)c4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260314 570342545 /nfs/dbraw/zinc/34/25/45/570342545.db2.gz KGTIUFRBHBGWPW-JOCHJYFZSA-N 1 1 375.476 2.889 50 30 GFEAMO C#CCOc1ccc(NC(=O)C(=O)N2CCC[C@H]2Cn2cc[nH+]c2C(C)C)cc1 ZINC000072286692 570476645 /nfs/dbraw/zinc/47/66/45/570476645.db2.gz FHFKQSSQZVIFMK-SFHVURJKSA-N 1 1 394.475 2.648 50 30 GFEAMO COC(=O)[C@]12O[C@]13C[C@@H](c1ccccc1)[N@@H+](Cc1ccccc1)C[C@@]3(C)OC2=O ZINC000169683508 570615093 /nfs/dbraw/zinc/61/50/93/570615093.db2.gz DHGLVUTYAZQSJK-OUFMZXHOSA-N 1 1 393.439 2.630 50 30 GFEAMO C=C(C)C[N@H+](CC)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 ZINC000014748319 206247032 /nfs/dbraw/zinc/24/70/32/206247032.db2.gz KISCTZYPCBWGSC-SFHVURJKSA-N 1 1 388.556 2.767 50 30 GFEAMO N#Cc1cccc(/C=C/C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000027616369 207328266 /nfs/dbraw/zinc/32/82/66/207328266.db2.gz KHHLIPDBHIHDCV-RUDMXATFSA-N 1 1 378.451 2.649 50 30 GFEAMO Cn1cc(C[N@H+]2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1C#N ZINC000095391692 208179055 /nfs/dbraw/zinc/17/90/55/208179055.db2.gz MJXADJRFDCVVFJ-WWPVKYPJSA-N 1 1 390.487 2.688 50 30 GFEAMO Cn1cc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)cc1C#N ZINC000095391692 208179061 /nfs/dbraw/zinc/17/90/61/208179061.db2.gz MJXADJRFDCVVFJ-WWPVKYPJSA-N 1 1 390.487 2.688 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccccc3)[C@H](CCO)C2)s1 ZINC000036385679 519330588 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CC[N@@H+]1CCc2c(C#N)c(NCc3ccccc3)nc(N3CCOCC3)c2C1 ZINC000013764869 210090399 /nfs/dbraw/zinc/09/03/99/210090399.db2.gz SKJOPSUMDHQJSR-UHFFFAOYSA-N 1 1 377.492 2.780 50 30 GFEAMO CC[N@H+]1CCc2c(C#N)c(NCc3ccccc3)nc(N3CCOCC3)c2C1 ZINC000013764869 210090401 /nfs/dbraw/zinc/09/04/01/210090401.db2.gz SKJOPSUMDHQJSR-UHFFFAOYSA-N 1 1 377.492 2.780 50 30 GFEAMO COc1ccc(C(=[NH2+])NOC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC ZINC000004986331 523367248 /nfs/dbraw/zinc/36/72/48/523367248.db2.gz DVIXJTHKADVFQK-NSHDSACASA-N 1 1 378.812 2.988 50 30 GFEAMO N#Cc1ccc(NC(=O)CC[NH+]2CCN(c3nccs3)CC2)cc1Cl ZINC000011506102 551106827 /nfs/dbraw/zinc/10/68/27/551106827.db2.gz JSGVTHJEVWQHRH-UHFFFAOYSA-N 1 1 375.885 2.819 50 30 GFEAMO C=CCNC(=O)[C@@H]1Cc2ccccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12 ZINC000169680252 570600629 /nfs/dbraw/zinc/60/06/29/570600629.db2.gz JILCWPMGZFVNSI-GGAORHGYSA-N 1 1 375.516 2.894 50 30 GFEAMO C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000169681647 570601827 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GFEAMO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012553798 221205732 /nfs/dbraw/zinc/20/57/32/221205732.db2.gz POAPOSPHZRFHHB-KRWDZBQOSA-N 1 1 378.476 2.854 50 30 GFEAMO COc1cc(OC)cc(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000014232048 221305804 /nfs/dbraw/zinc/30/58/04/221305804.db2.gz WMLBZARHJVXLPL-UHFFFAOYSA-N 1 1 379.460 2.924 50 30 GFEAMO COc1cc(OC)cc(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000014232048 221305806 /nfs/dbraw/zinc/30/58/06/221305806.db2.gz WMLBZARHJVXLPL-UHFFFAOYSA-N 1 1 379.460 2.924 50 30 GFEAMO COc1cc(NC(=O)NCC#CC[N@@H+](C)Cc2ccccc2)cc(OC)c1OC ZINC000090590657 522693308 /nfs/dbraw/zinc/69/33/08/522693308.db2.gz PTYFEEGLWXAUDM-UHFFFAOYSA-N 1 1 397.475 2.969 50 30 GFEAMO O=[N+]([O-])c1ccc(/C=N/N=C2/C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)cc1 ZINC000100694472 527344124 /nfs/dbraw/zinc/34/41/24/527344124.db2.gz OEXJBAQWVNOELX-VCASSKIBSA-N 1 1 389.459 2.569 50 30 GFEAMO [NH2+]=C(NOC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000004913860 551095711 /nfs/dbraw/zinc/09/57/11/551095711.db2.gz VJCNFZLQVKHILN-UHFFFAOYSA-N 1 1 378.182 2.764 50 30 GFEAMO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 ZINC000072270391 570434759 /nfs/dbraw/zinc/43/47/59/570434759.db2.gz QMYYZULGYOIJDS-WMZOPIPTSA-N 1 1 382.439 2.679 50 30 GFEAMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 ZINC000072270391 570434764 /nfs/dbraw/zinc/43/47/64/570434764.db2.gz QMYYZULGYOIJDS-WMZOPIPTSA-N 1 1 382.439 2.679 50 30 GFEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012745066 221223415 /nfs/dbraw/zinc/22/34/15/221223415.db2.gz CADMVIJNUVZJAP-QGZVFWFLSA-N 1 1 390.487 2.914 50 30 GFEAMO CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CC[NH+](CCO)CC2)n1 ZINC000019820590 221458673 /nfs/dbraw/zinc/45/86/73/221458673.db2.gz UVSXTOAXDVXKRJ-UHFFFAOYSA-N 1 1 389.912 2.505 50 30 GFEAMO CC(C)(CN1CCc2nc[nH]c2[C@H]1c1cccc(C#N)c1)C[NH+]1CCOCC1 ZINC000072435673 222261209 /nfs/dbraw/zinc/26/12/09/222261209.db2.gz 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CCc1cc(C#N)ccc1NC(=O)N1CC[N@@H+](Cc2ccccc2)C[C@@H]1CO ZINC000095499153 222334359 /nfs/dbraw/zinc/33/43/59/222334359.db2.gz IRZSPKCUOSNZSE-HXUWFJFHSA-N 1 1 378.476 2.831 50 30 GFEAMO OCCC#Cc1ccc(CN2CC[N@@H+](CCc3ccccc3)[C@@H](CCO)C2)cc1 ZINC000019836933 527529970 /nfs/dbraw/zinc/52/99/70/527529970.db2.gz KDIFQRONDBOROA-VWLOTQADSA-N 1 1 392.543 2.532 50 30 GFEAMO CN1CCC([N@@H+](C)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000012869638 221240395 /nfs/dbraw/zinc/24/03/95/221240395.db2.gz RJRSJNIBMBAAJD-NBIPDHRESA-N 1 1 376.541 2.539 50 30 GFEAMO N#Cc1cc2c(nc1N1CC[N@H+](Cc3ccsc3)[C@@H](CCO)C1)CCCC2 ZINC000072431909 136170085 /nfs/dbraw/zinc/17/00/85/136170085.db2.gz UVRQRTICBGBFHT-IBGZPJMESA-N 1 1 382.533 2.967 50 30 GFEAMO N#Cc1cc2c(nc1N1CC[N@@H+](Cc3ccsc3)[C@@H](CCO)C1)CCCC2 ZINC000072431909 136170086 /nfs/dbraw/zinc/17/00/86/136170086.db2.gz UVRQRTICBGBFHT-IBGZPJMESA-N 1 1 382.533 2.967 50 30 GFEAMO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000019794909 519146462 /nfs/dbraw/zinc/14/64/62/519146462.db2.gz PZWBEOALGVSPLN-HXUWFJFHSA-N 1 1 382.504 2.986 50 30 GFEAMO C=CCn1cc(C[N@H+]2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cn1 ZINC000095372398 519281346 /nfs/dbraw/zinc/28/13/46/519281346.db2.gz KGJKHDPWVMPHJL-WWPVKYPJSA-N 1 1 392.503 2.860 50 30 GFEAMO C=CCn1cc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CC[NH+]3CC2)cn1 ZINC000095372398 519281355 /nfs/dbraw/zinc/28/13/55/519281355.db2.gz KGJKHDPWVMPHJL-WWPVKYPJSA-N 1 1 392.503 2.860 50 30 GFEAMO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCN(Cc3ccsc3)[C@H](CCO)C2)cc1 ZINC000036385708 519330128 /nfs/dbraw/zinc/33/01/28/519330128.db2.gz REVPWUKCNACARS-JOCHJYFZSA-N 1 1 398.572 2.939 50 30 GFEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3ccsc3)[C@H](CCO)C2)cc1 ZINC000036385708 519330136 /nfs/dbraw/zinc/33/01/36/519330136.db2.gz REVPWUKCNACARS-JOCHJYFZSA-N 1 1 398.572 2.939 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccsc3)[C@H](CCO)C2)cc1 ZINC000036385708 519330140 /nfs/dbraw/zinc/33/01/40/519330140.db2.gz REVPWUKCNACARS-JOCHJYFZSA-N 1 1 398.572 2.939 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccsc3)[C@H](CCO)C2)cc1 ZINC000036385708 519330146 /nfs/dbraw/zinc/33/01/46/519330146.db2.gz REVPWUKCNACARS-JOCHJYFZSA-N 1 1 398.572 2.939 50 30 GFEAMO CC(C)CC[N@H+]1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@H]1CCO ZINC000036385725 519653801 /nfs/dbraw/zinc/65/38/01/519653801.db2.gz IREYIGBGHXNKIL-GOSISDBHSA-N 1 1 378.582 2.785 50 30 GFEAMO CCCCCCCCCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000097992555 520027254 /nfs/dbraw/zinc/02/72/54/520027254.db2.gz YULYNUUQMZUCPY-HNNXBMFYSA-N 1 1 388.516 2.941 50 30 GFEAMO OCCC#Cc1ccc(CN2CC[N@@H+](CCc3ccccc3)[C@H](CCO)C2)cc1 ZINC000103650688 527529565 /nfs/dbraw/zinc/52/95/65/527529565.db2.gz KDIFQRONDBOROA-RUZDIDTESA-N 1 1 392.543 2.532 50 30 GFEAMO O=C(NCC#CC[N@@H+]1CCc2ccccc2C1)c1ccc(Cn2ccnc2)cc1 ZINC000077197635 527546584 /nfs/dbraw/zinc/54/65/84/527546584.db2.gz IPBFAGBAFMYOLN-UHFFFAOYSA-N 1 1 384.483 2.723 50 30 GFEAMO O=C(NCC#CC[N@H+]1CCc2ccccc2C1)c1ccc(Cn2ccnc2)cc1 ZINC000077197635 527546590 /nfs/dbraw/zinc/54/65/90/527546590.db2.gz IPBFAGBAFMYOLN-UHFFFAOYSA-N 1 1 384.483 2.723 50 30 GFEAMO C=CCOc1cccc([C@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1 ZINC000012506958 570822845 /nfs/dbraw/zinc/82/28/45/570822845.db2.gz VWLDHIORUBQXEH-IBGZPJMESA-N 1 1 391.431 2.859 50 30 GFEAMO N#Cc1cccc(/C=C\C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000096401587 212156348 /nfs/dbraw/zinc/15/63/48/212156348.db2.gz KHHLIPDBHIHDCV-WTKPLQERSA-N 1 1 378.451 2.649 50 30 GFEAMO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000010056886 221096162 /nfs/dbraw/zinc/09/61/62/221096162.db2.gz URFNWPNMZSIWBE-QGZVFWFLSA-N 1 1 378.476 2.854 50 30 GFEAMO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000010056886 221096165 /nfs/dbraw/zinc/09/61/65/221096165.db2.gz URFNWPNMZSIWBE-QGZVFWFLSA-N 1 1 378.476 2.854 50 30 GFEAMO C=CCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000012073906 518683960 /nfs/dbraw/zinc/68/39/60/518683960.db2.gz BQANUCQGMNFBNH-HXUWFJFHSA-N 1 1 383.536 2.624 50 30 GFEAMO C=CCOc1ccc(C(=O)N2CC[N@@H+](CC3CC3)[C@@H](CCO)C2)cc1OCC ZINC000055358812 519026080 /nfs/dbraw/zinc/02/60/80/519026080.db2.gz KNLLCQCDBHSMIZ-IBGZPJMESA-N 1 1 388.508 2.569 50 30 GFEAMO CC[NH+](CC)C[C@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1OC ZINC000095505702 520736828 /nfs/dbraw/zinc/73/68/28/520736828.db2.gz OZJFKJICRPGSRE-IBGZPJMESA-N 1 1 389.540 2.902 50 30 GFEAMO C[NH+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000095545387 523670883 /nfs/dbraw/zinc/67/08/83/523670883.db2.gz RALZOJTYNVGMPE-INIZCTEOSA-N 1 1 397.456 2.745 50 30 GFEAMO COc1cccc(OC)c1C(=O)ONC(=[NH2+])c1ccc(Br)cc1 ZINC000005065568 526218647 /nfs/dbraw/zinc/21/86/47/526218647.db2.gz XSZLJHBWVBDYEV-UHFFFAOYSA-N 1 1 379.210 2.944 50 30 GFEAMO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCC([C@H](O)c2ncc[nH]2)CC1 ZINC000170607336 570864366 /nfs/dbraw/zinc/86/43/66/570864366.db2.gz JFMQRVPARUXURJ-PXAZEXFGSA-N 1 1 387.871 2.707 50 30 GFEAMO CCc1ccc[n+](-c2[nH]c(=O)sc2C=NNC(=S)Nc2ccccc2)c1 ZINC000015979766 221353624 /nfs/dbraw/zinc/35/36/24/221353624.db2.gz LRLFFVDSXUGEAI-UHFFFAOYSA-O 1 1 384.510 2.596 50 30 GFEAMO COc1ccccc1CC[N@H+]1CCC[C@@H](CN(C)C(=O)c2cc(C#N)cn2C)C1 ZINC000095509019 222340720 /nfs/dbraw/zinc/34/07/20/222340720.db2.gz YSCOQYWYVUNQMS-SFHVURJKSA-N 1 1 394.519 2.932 50 30 GFEAMO C=CCOc1ccc(C[N@H+]2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)cc1 ZINC000095384614 519034193 /nfs/dbraw/zinc/03/41/93/519034193.db2.gz LRNVFQQVEILSBK-NFBKMPQASA-N 1 1 399.535 2.726 50 30 GFEAMO CC[NH+](CC)C[C@@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1OC ZINC000095505703 520721933 /nfs/dbraw/zinc/72/19/33/520721933.db2.gz OZJFKJICRPGSRE-LJQANCHMSA-N 1 1 389.540 2.902 50 30 GFEAMO C[NH+]1CCN(c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2[N+](=O)[O-])CC1 ZINC000049673208 570271606 /nfs/dbraw/zinc/27/16/06/570271606.db2.gz ZCESTYWDMQAOGL-UHFFFAOYSA-N 1 1 388.453 2.712 50 30 GFEAMO C=CCN1CC[C@]2(CN(Cc3ccc4ccccc4n3)CC[N@@H+]2C)CCC1=O ZINC000091626363 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C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([N@@H+](C)Cc1ccon1)C2 ZINC000014540623 206246596 /nfs/dbraw/zinc/24/65/96/206246596.db2.gz OHDMJVAUKWOHIY-KRWDZBQOSA-N 1 1 383.496 2.673 50 30 GFEAMO N#Cc1c2c(sc1NC(=O)CN1CC[NH+](Cc3ccccc3)CC1)CCC2 ZINC000021822230 207239345 /nfs/dbraw/zinc/23/93/45/207239345.db2.gz PWQMTSWEHOJFPS-UHFFFAOYSA-N 1 1 380.517 2.865 50 30 GFEAMO COc1cc(OC)cc(N2CC[C@@H]([N@@H+](C)C[C@@H](O)c3ccc(C#N)cc3)C2)c1 ZINC000089340147 208104912 /nfs/dbraw/zinc/10/49/12/208104912.db2.gz COTHDHSNQQKCGM-XMSQKQJNSA-N 1 1 381.476 2.820 50 30 GFEAMO Cc1ccc(C#N)c(N2CCC([N@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)n1 ZINC000071760854 136166250 /nfs/dbraw/zinc/16/62/50/136166250.db2.gz VPDOWQDJBNMQQE-LJQANCHMSA-N 1 1 381.524 2.565 50 30 GFEAMO C=CC[NH+]1CCN(c2ccc(C(=O)N3CCC[C@H](C(=O)CC(C)C)C3)cn2)CC1 ZINC000067974768 518866680 /nfs/dbraw/zinc/86/66/80/518866680.db2.gz SEIRRCRBWGRWPT-FQEVSTJZSA-N 1 1 398.551 2.857 50 30 GFEAMO C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)CC1 ZINC000004325525 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384.510 2.650 50 30 GFEAMO CC(=[NH+]CCC[NH+]1CCOCC1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000102964559 570872695 /nfs/dbraw/zinc/87/26/95/570872695.db2.gz QQJFMDWLVGAQNN-STZFKDTASA-N 1 1 399.520 2.615 50 30 GFEAMO N#Cc1ccc(-c2ccc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3CO)cc2)cn1 ZINC000426510117 231233096 /nfs/dbraw/zinc/23/30/96/231233096.db2.gz KJHJHKFKBZGULQ-OAQYLSRUSA-N 1 1 378.476 2.587 50 30 GFEAMO N#Cc1ccccc1C[NH+]1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1 ZINC000095520774 208218726 /nfs/dbraw/zinc/21/87/26/208218726.db2.gz VYXIAGACVPDULQ-UHFFFAOYSA-N 1 1 389.503 2.957 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000039466582 209093552 /nfs/dbraw/zinc/09/35/52/209093552.db2.gz BIEUQUIBKMKDGQ-OAQYLSRUSA-N 1 1 398.572 2.939 50 30 GFEAMO C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035871022 518921823 /nfs/dbraw/zinc/92/18/23/518921823.db2.gz QYKFXDSEKMJJOS-UYAOXDASSA-N 1 1 384.480 2.503 50 30 GFEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012516888 570826111 /nfs/dbraw/zinc/82/61/11/570826111.db2.gz DUYUMVHCCGSWLF-KRWDZBQOSA-N 1 1 378.476 2.854 50 30 GFEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012516888 570826112 /nfs/dbraw/zinc/82/61/12/570826112.db2.gz DUYUMVHCCGSWLF-KRWDZBQOSA-N 1 1 378.476 2.854 50 30 GFEAMO N#Cc1ccc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)cc2)cn1 ZINC000426534091 231236899 /nfs/dbraw/zinc/23/68/99/231236899.db2.gz RQSYSDBLCXJVSJ-UHFFFAOYSA-N 1 1 376.460 2.557 50 30 GFEAMO CC(C)(CN1CCc2nc[nH]c2[C@@H]1c1cccc(C#N)c1)C[NH+]1CCOCC1 ZINC000072435670 208024037 /nfs/dbraw/zinc/02/40/37/208024037.db2.gz UNIPZZSILGFMBX-NRFANRHFSA-N 1 1 379.508 2.587 50 30 GFEAMO Cc1c(C#N)c(=O)[nH]cc1C(=O)N(C)CC1CC[NH+](Cc2ccccc2)CC1 ZINC000077287835 208037416 /nfs/dbraw/zinc/03/74/16/208037416.db2.gz GEGNKRGZPBABPL-UHFFFAOYSA-N 1 1 378.476 2.952 50 30 GFEAMO CCCCCCCCCCCCNC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000100999098 520009320 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50 30 GFEAMO N#Cc1ccsc1NC(=O)CCN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022789272 207261589 /nfs/dbraw/zinc/26/15/89/207261589.db2.gz MFGWKSMCDJCNRY-UHFFFAOYSA-N 1 1 396.516 2.701 50 30 GFEAMO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022789272 207261593 /nfs/dbraw/zinc/26/15/93/207261593.db2.gz MFGWKSMCDJCNRY-UHFFFAOYSA-N 1 1 396.516 2.701 50 30 GFEAMO C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CC[NH+](C)CC1 ZINC000020677254 518610688 /nfs/dbraw/zinc/61/06/88/518610688.db2.gz DGBDKYDVFAHUIX-UHFFFAOYSA-N 1 1 384.476 2.763 50 30 GFEAMO COc1ccc(C(=O)ONC(=[NH2+])c2cccc(Br)c2)cc1OC ZINC000004833315 523769002 /nfs/dbraw/zinc/76/90/02/523769002.db2.gz NMTUUOQUFNNPOF-UHFFFAOYSA-N 1 1 379.210 2.944 50 30 GFEAMO COc1cccc(OCC(=O)ONC(=[NH2+])c2ccc(OC(F)(F)F)cc2)c1 ZINC000006759524 526229899 /nfs/dbraw/zinc/22/98/99/526229899.db2.gz RKOXNLKKSHNDJQ-UHFFFAOYSA-N 1 1 384.310 2.836 50 30 GFEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](CNC(=O)c3cccnc3)C2)s1 ZINC000012595267 570238062 /nfs/dbraw/zinc/23/80/62/570238062.db2.gz VIJKBKVQADRIEP-KRWDZBQOSA-N 1 1 397.544 2.908 50 30 GFEAMO N#Cc1cccc(CN2CCC([N@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)c1 ZINC000071403938 570685154 /nfs/dbraw/zinc/68/51/54/570685154.db2.gz LDRYBVOSBKZOON-OAQYLSRUSA-N 1 1 380.536 2.857 50 30 GFEAMO CC[C@@H](CNS(=O)(=O)Cc1cccc(C#N)c1)[N@H+]1CCc2ccccc2C1 ZINC000065475175 570823004 /nfs/dbraw/zinc/82/30/04/570823004.db2.gz CCWBRQQLPJYAAO-NRFANRHFSA-N 1 1 383.517 2.815 50 30 GFEAMO Cc1cc(CN2CC[NH+](CCC(=O)Nc3sc4c(c3C#N)CCC4)CC2)no1 ZINC000032870866 570869076 /nfs/dbraw/zinc/86/90/76/570869076.db2.gz WXCBMRXFABVYEF-UHFFFAOYSA-N 1 1 399.520 2.551 50 30 GFEAMO COCCCC[NH+]1CCN(C(=O)c2cccc(-c3cc(C#N)ccn3)c2)CC1 ZINC000426701759 231254287 /nfs/dbraw/zinc/25/42/87/231254287.db2.gz XOKQQAFYVYGQNC-UHFFFAOYSA-N 1 1 378.476 2.805 50 30 GFEAMO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000004905989 551095393 /nfs/dbraw/zinc/09/53/93/551095393.db2.gz IBKUAFBWFXVEOY-UHFFFAOYSA-N 1 1 394.181 2.843 50 30 GFEAMO C=CCN1CC[C@@]2(CN(Cc3ccc(C)c(F)c3F)CC[N@@H+]2C)CCC1=O ZINC000107404400 570233299 /nfs/dbraw/zinc/23/32/99/570233299.db2.gz OULXMGUHRVKFSR-OAQYLSRUSA-N 1 1 377.479 2.958 50 30 GFEAMO CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002356088 570283855 /nfs/dbraw/zinc/28/38/55/570283855.db2.gz KXLHOFKVMZEIQW-KRWDZBQOSA-N 1 1 395.507 2.968 50 30 GFEAMO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCC([C@H](O)c2ncc[nH]2)CC1 ZINC000170607335 570864248 /nfs/dbraw/zinc/86/42/48/570864248.db2.gz JFMQRVPARUXURJ-SJCJKPOMSA-N 1 1 387.871 2.707 50 30 GFEAMO C#CC[N@H+](Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12)C1CCCCC1 ZINC000019227597 209172122 /nfs/dbraw/zinc/17/21/22/209172122.db2.gz MZKKQHACLDVFEM-UHFFFAOYSA-N 1 1 394.519 2.883 50 30 GFEAMO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)cc2C)cc1OC ZINC000004954847 523366671 /nfs/dbraw/zinc/36/66/71/523366671.db2.gz AUYHJFZTSRTHMX-UHFFFAOYSA-N 1 1 378.812 2.908 50 30 GFEAMO [NH2+]=C(NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000013153235 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1 1 392.543 2.878 50 30 GFEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3ccccc3)[C@@H](CCO)C2)cc1 ZINC000022932688 209175200 /nfs/dbraw/zinc/17/52/00/209175200.db2.gz UNWQKFBEZBYDFT-DEOSSOPVSA-N 1 1 392.543 2.878 50 30 GFEAMO C[NH+](C)[C@@H](C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccc(F)cc1 ZINC000095386434 211235609 /nfs/dbraw/zinc/23/56/09/211235609.db2.gz ZFPMTXMLHQBEES-OAQYLSRUSA-N 1 1 380.467 2.644 50 30 GFEAMO N#Cc1ccccc1C[NH+]1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 ZINC000091665383 211202581 /nfs/dbraw/zinc/20/25/81/211202581.db2.gz IAVAGDJSUYAYCL-UHFFFAOYSA-N 1 1 375.476 2.567 50 30 GFEAMO C[C@H](CCNC(=O)c1ccc(-c2ccccc2C#N)cc1)N1CC[NH+](C)CC1 ZINC000426441667 533937969 /nfs/dbraw/zinc/93/79/69/533937969.db2.gz ADBQAQAZNUXWPW-GOSISDBHSA-N 1 1 376.504 2.981 50 30 GFEAMO N#CC1(NC(=O)C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)CCCCCC1 ZINC000022845755 526434112 /nfs/dbraw/zinc/43/41/12/526434112.db2.gz NRSVVEKKOXJKTB-UHFFFAOYSA-N 1 1 396.535 2.748 50 30 GFEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000029191460 570470102 /nfs/dbraw/zinc/47/01/02/570470102.db2.gz IUYDBLSQCBSKRH-SFHVURJKSA-N 1 1 397.445 2.667 50 30 GFEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000029191460 570470105 /nfs/dbraw/zinc/47/01/05/570470105.db2.gz IUYDBLSQCBSKRH-SFHVURJKSA-N 1 1 397.445 2.667 50 30 GFEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1 ZINC000036098495 570536643 /nfs/dbraw/zinc/53/66/43/570536643.db2.gz LAPAEYGLPDQRFS-IBGZPJMESA-N 1 1 385.460 2.990 50 30 GFEAMO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(Br)cc2)c(OC)c1 ZINC000004178301 654442857 /nfs/dbraw/zinc/44/28/57/654442857.db2.gz XEBBTAFLSXJMHL-UHFFFAOYSA-N 1 1 379.210 2.944 50 30 GFEAMO O=C(/C=C/c1ccc(C[N@@H+](CCO)CCc2c[nH]c3ccccc23)cc1)NO ZINC000001494627 209330945 /nfs/dbraw/zinc/33/09/45/209330945.db2.gz BWDQBBCUWLSASG-MDZDMXLPSA-N 1 1 379.460 2.724 50 30 investigational GFEAMO C=CCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000012073909 518683744 /nfs/dbraw/zinc/68/37/44/518683744.db2.gz 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COc1ccc(N2CCC[N@H+]([C@@H]3CCN(c4ccc(C#N)cc4)C3=O)CC2)cc1 ZINC000083947478 570981712 /nfs/dbraw/zinc/98/17/12/570981712.db2.gz GUZFAAYDZLZBJX-JOCHJYFZSA-N 1 1 390.487 2.884 50 30 GFEAMO C=C(Br)CNC(=O)NCCC[N@@H+]1CCN(C)C[C@H]1c1ccccc1 ZINC000058424723 518583241 /nfs/dbraw/zinc/58/32/41/518583241.db2.gz IUDZSXVAMZLXQU-KRWDZBQOSA-N 1 1 395.345 2.573 50 30 GFEAMO C=C(Br)CNC(=O)NCCCN1CC[N@@H+](C)C[C@H]1c1ccccc1 ZINC000058424723 518583246 /nfs/dbraw/zinc/58/32/46/518583246.db2.gz IUDZSXVAMZLXQU-KRWDZBQOSA-N 1 1 395.345 2.573 50 30 GFEAMO C=C(Br)CNC(=O)NCCCN1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000058424723 518583251 /nfs/dbraw/zinc/58/32/51/518583251.db2.gz IUDZSXVAMZLXQU-KRWDZBQOSA-N 1 1 395.345 2.573 50 30 GFEAMO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(c2nccn2Cc2ccncc2)CC1 ZINC000095531093 518859457 /nfs/dbraw/zinc/85/94/57/518859457.db2.gz KOLPPEKEFZLHOS-FQEVSTJZSA-N 1 1 379.508 2.683 50 30 GFEAMO Cc1ccccc1C[N@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000023358885 570300212 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2.762 50 30 GFEAMO C=CC[NH+]1CCN(c2ccc(C(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)cn2)CC1 ZINC000067974767 518868120 /nfs/dbraw/zinc/86/81/20/518868120.db2.gz SEIRRCRBWGRWPT-HXUWFJFHSA-N 1 1 398.551 2.857 50 30 GFEAMO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000019794910 519147119 /nfs/dbraw/zinc/14/71/19/519147119.db2.gz PZWBEOALGVSPLN-FQEVSTJZSA-N 1 1 382.504 2.986 50 30 GFEAMO C#CCNC(=O)CN1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000027903990 570309279 /nfs/dbraw/zinc/30/92/79/570309279.db2.gz SXYDJUOCRFTFDJ-UHFFFAOYSA-N 1 1 387.936 2.936 50 30 GFEAMO C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000169681648 570602173 /nfs/dbraw/zinc/60/21/73/570602173.db2.gz QYKFXDSEKMJJOS-ICSRJNTNSA-N 1 1 384.480 2.503 50 30 GFEAMO N#Cc1ccc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)cc1 ZINC000092002143 211212283 /nfs/dbraw/zinc/21/22/83/211212283.db2.gz LFAYEBORKOONGJ-JOCHJYFZSA-N 1 1 377.492 2.729 50 30 GFEAMO N#Cc1ccc(C[N@H+]2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)cc1 ZINC000092002143 211212289 /nfs/dbraw/zinc/21/22/89/211212289.db2.gz LFAYEBORKOONGJ-JOCHJYFZSA-N 1 1 377.492 2.729 50 30 GFEAMO N#Cc1ccc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)cc1 ZINC000092002143 211212292 /nfs/dbraw/zinc/21/22/92/211212292.db2.gz LFAYEBORKOONGJ-JOCHJYFZSA-N 1 1 377.492 2.729 50 30 GFEAMO N#Cc1ccc(C(=O)NCc2cc3n(n2)CCC[N@H+](C2CCCCC2)C3)cn1 ZINC000091691726 211202634 /nfs/dbraw/zinc/20/26/34/211202634.db2.gz ATRCQVDNBMUTCQ-UHFFFAOYSA-N 1 1 378.480 2.618 50 30 GFEAMO COc1ccc(-c2nc(C#N)c(N3CC[NH+](CCc4ccncc4)CC3)o2)cc1 ZINC000011917679 221137985 /nfs/dbraw/zinc/13/79/85/221137985.db2.gz HALPSLRFTDXZOR-UHFFFAOYSA-N 1 1 389.459 2.982 50 30 GFEAMO CCn1c(Cn2cc[nH+]c2C)nnc1C1CCN(c2cc(C#N)ccn2)CC1 ZINC000096131351 136184162 /nfs/dbraw/zinc/18/41/62/136184162.db2.gz ACBNTFXCFVWJBT-UHFFFAOYSA-N 1 1 376.468 2.502 50 30 GFEAMO C=CCOc1ccc(C[N@@H+](C)CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000040025005 519032604 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387.871 2.707 50 30 GFEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983273 570911675 /nfs/dbraw/zinc/91/16/75/570911675.db2.gz YHPMCVKCNGDSPW-FGZHOGPDSA-N 1 1 396.462 2.832 50 30 GFEAMO C=CCOc1ccc(C[NH+]2CCC3(CC2)c2[nH]cnc2CCN3C(C)=O)cc1 ZINC000091779203 570984677 /nfs/dbraw/zinc/98/46/77/570984677.db2.gz KUZMXPWLZIYEAZ-UHFFFAOYSA-N 1 1 380.492 2.870 50 30 GFEAMO COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000095526563 571090990 /nfs/dbraw/zinc/09/09/90/571090990.db2.gz GGIGQGAZCNWDGC-LJQANCHMSA-N 1 1 375.513 2.511 50 30 GFEAMO N#Cc1ccc(/C=C\C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000096166157 209240751 /nfs/dbraw/zinc/24/07/51/209240751.db2.gz PIAPGTGTJVBSNK-YHYXMXQVSA-N 1 1 378.451 2.649 50 30 GFEAMO COc1cccc(-c2nc(C#N)c(N3CC[NH+](CCc4ccccn4)CC3)o2)c1 ZINC000096346489 211336763 /nfs/dbraw/zinc/33/67/63/211336763.db2.gz MRQQUBRDALOEBV-UHFFFAOYSA-N 1 1 389.459 2.982 50 30 GFEAMO N#Cc1ccc(-c2n[nH]c3c2C[N@@H+](CCn2c4ccccc4oc2=O)CC3)cc1 ZINC000020909754 210368738 /nfs/dbraw/zinc/36/87/38/210368738.db2.gz CGPLQCXBPPQCFH-UHFFFAOYSA-N 1 1 385.427 2.915 50 30 GFEAMO N#Cc1ccc(-c2n[nH]c3c2C[N@H+](CCn2c4ccccc4oc2=O)CC3)cc1 ZINC000020909754 210368735 /nfs/dbraw/zinc/36/87/35/210368735.db2.gz CGPLQCXBPPQCFH-UHFFFAOYSA-N 1 1 385.427 2.915 50 30 GFEAMO COc1ccc(C[N@@H+]2CCN(c3nc(C)ccc3C#N)C[C@H]2CCO)cc1C ZINC000072418042 136169629 /nfs/dbraw/zinc/16/96/29/136169629.db2.gz LDKJRCPRXAUJRI-HXUWFJFHSA-N 1 1 380.492 2.652 50 30 GFEAMO COc1ccc(C[N@H+]2CCN(c3nc(C)ccc3C#N)C[C@H]2CCO)cc1C ZINC000072418042 136169630 /nfs/dbraw/zinc/16/96/30/136169630.db2.gz LDKJRCPRXAUJRI-HXUWFJFHSA-N 1 1 380.492 2.652 50 30 GFEAMO C#CCOc1c(Cl)cc(CNC[C@H]2C[N@H+](CC(C)C)CCO2)cc1OC ZINC000025365129 518317538 /nfs/dbraw/zinc/31/75/38/518317538.db2.gz YXRFFJHORJXMNO-KRWDZBQOSA-N 1 1 380.916 2.807 50 30 GFEAMO C#CCOc1c(Cl)cc(CNC[C@H]2C[N@@H+](CC(C)C)CCO2)cc1OC ZINC000025365129 518317540 /nfs/dbraw/zinc/31/75/40/518317540.db2.gz YXRFFJHORJXMNO-KRWDZBQOSA-N 1 1 380.916 2.807 50 30 GFEAMO C[N@@H+](CCN1CC(=O)C(c2nc3ccccc3s2)=C1N)Cc1ccccc1 ZINC000064838148 522823492 /nfs/dbraw/zinc/82/34/92/522823492.db2.gz WUCHEWWGUWKRBR-UHFFFAOYSA-N 1 1 378.501 2.940 50 30 GFEAMO O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC([N@H+]2CCC[C@@H](O)C2)CC1 ZINC000072162709 526336006 /nfs/dbraw/zinc/33/60/06/526336006.db2.gz VCOPORAPDDMMRQ-LJQANCHMSA-N 1 1 382.504 2.641 50 30 GFEAMO C(=N/c1nc2ccccc2n1CC[NH+]1CCOCC1)\c1ccc2c(c1)OCO2 ZINC000000727553 570221284 /nfs/dbraw/zinc/22/12/84/570221284.db2.gz UDAMUIZAILHXHX-HYARGMPZSA-N 1 1 378.432 2.848 50 30 GFEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983276 570911667 /nfs/dbraw/zinc/91/16/67/570911667.db2.gz YHPMCVKCNGDSPW-FCHUYYIVSA-N 1 1 396.462 2.832 50 30 GFEAMO Cc1ccc(NCCCNC(=O)N2CCC(C#N)(c3ccccc3)CC2)[nH+]c1 ZINC000534652393 570914807 /nfs/dbraw/zinc/91/48/07/570914807.db2.gz FMUYENFDSNDQSM-UHFFFAOYSA-N 1 1 377.492 2.881 50 30 GFEAMO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)N1CCN(c2cccc(O)c2)CC1 ZINC000328879241 570962232 /nfs/dbraw/zinc/96/22/32/570962232.db2.gz VCQBGCFACGFHPN-IBGZPJMESA-N 1 1 380.492 2.703 50 30 GFEAMO C=CC[NH+]1CCN(c2nccn3nc(-c4ccc(OC)c(OC)c4)cc23)CC1 ZINC000067285391 518867392 /nfs/dbraw/zinc/86/73/92/518867392.db2.gz ZMVCVQDXDLBCQY-UHFFFAOYSA-N 1 1 379.464 2.722 50 30 GFEAMO [NH2+]=C(NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000004832237 526808713 /nfs/dbraw/zinc/80/87/13/526808713.db2.gz OMZIFCQZLJKMAQ-UHFFFAOYSA-N 1 1 378.182 2.764 50 30 GFEAMO COc1ccccc1CNC(=O)[C@@H](C)[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801227 570908868 /nfs/dbraw/zinc/90/88/68/570908868.db2.gz VPQUGPTWPBYAIR-GOSISDBHSA-N 1 1 392.503 2.784 50 30 GFEAMO COc1ccccc1CNC(=O)[C@@H](C)[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801227 570908871 /nfs/dbraw/zinc/90/88/71/570908871.db2.gz VPQUGPTWPBYAIR-GOSISDBHSA-N 1 1 392.503 2.784 50 30 GFEAMO COc1cc(OC)cc(N2CC[C@H]([N@@H+](C)C[C@H](O)c3ccc(C#N)cc3)C2)c1 ZINC000107591171 570974778 /nfs/dbraw/zinc/97/47/78/570974778.db2.gz COTHDHSNQQKCGM-AVRDEDQJSA-N 1 1 381.476 2.820 50 30 GFEAMO C=C(C)C[N@H+](CC)[C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 ZINC000014748318 212097967 /nfs/dbraw/zinc/09/79/67/212097967.db2.gz KISCTZYPCBWGSC-GOSISDBHSA-N 1 1 388.556 2.767 50 30 GFEAMO C[C@@H](CCNC(=O)c1ccc(-c2ccccc2C#N)cc1)N1CC[NH+](C)CC1 ZINC000426441668 533603531 /nfs/dbraw/zinc/60/35/31/533603531.db2.gz ADBQAQAZNUXWPW-SFHVURJKSA-N 1 1 376.504 2.981 50 30 GFEAMO Cc1cc(C)c(C#N)c(N2CCC([N@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)n1 ZINC000071750956 222189772 /nfs/dbraw/zinc/18/97/72/222189772.db2.gz KPNJPYDSTVADEZ-QGZVFWFLSA-N 1 1 381.524 2.530 50 30 GFEAMO C=CCC[C@H](C[N@H+](C)C1CCN(C)CC1)Oc1cc(-n2cccn2)nc(C)n1 ZINC000067431871 222146101 /nfs/dbraw/zinc/14/61/01/222146101.db2.gz WESIFVVDLODWKS-LJQANCHMSA-N 1 1 384.528 2.710 50 30 GFEAMO C=CCOc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000014927744 519032723 /nfs/dbraw/zinc/03/27/23/519032723.db2.gz OAKUQNNLJYSROY-CQSZACIVSA-N 1 1 380.448 2.880 50 30 GFEAMO C=CCOc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000014927744 519032728 /nfs/dbraw/zinc/03/27/28/519032728.db2.gz OAKUQNNLJYSROY-CQSZACIVSA-N 1 1 380.448 2.880 50 30 GFEAMO [NH2+]=C(NOC(=O)CCn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1 ZINC000013657229 526809594 /nfs/dbraw/zinc/80/95/94/526809594.db2.gz MFAVYDSBCURQJM-UHFFFAOYSA-N 1 1 387.745 2.774 50 30 GFEAMO Cc1c(C[N@@H+]2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260381 570342594 /nfs/dbraw/zinc/34/25/94/570342594.db2.gz KGTIUFRBHBGWPW-QFIPXVFZSA-N 1 1 375.476 2.889 50 30 GFEAMO Cc1c(C[N@H+]2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260381 570342596 /nfs/dbraw/zinc/34/25/96/570342596.db2.gz KGTIUFRBHBGWPW-QFIPXVFZSA-N 1 1 375.476 2.889 50 30 GFEAMO C=CCOc1cccc([C@@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1 ZINC000012506959 570822617 /nfs/dbraw/zinc/82/26/17/570822617.db2.gz VWLDHIORUBQXEH-LJQANCHMSA-N 1 1 391.431 2.859 50 30 GFEAMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCC[N@H+]1CCCC[C@@H]1C ZINC000012528473 570833200 /nfs/dbraw/zinc/83/32/00/570833200.db2.gz TYMYNMIHHIMPRS-JKSUJKDBSA-N 1 1 381.480 2.508 50 30 GFEAMO CC(=O)c1ccc(S(=O)(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cc1 ZINC000032932901 570945966 /nfs/dbraw/zinc/94/59/66/570945966.db2.gz DUXMVBUKRXYBCQ-UHFFFAOYSA-N 1 1 385.489 2.513 50 30 GFEAMO COC(=O)C1CC[NH+](Cc2cccc(C(=O)Nc3ccc(C#N)cn3)c2)CC1 ZINC000067894046 222164632 /nfs/dbraw/zinc/16/46/32/222164632.db2.gz AVTVOXFMHMEVHC-UHFFFAOYSA-N 1 1 378.432 2.591 50 30 GFEAMO N#Cc1ccc(CN2CCC([N@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)cc1 ZINC000071415627 222184271 /nfs/dbraw/zinc/18/42/71/222184271.db2.gz QBMCAAVQXDNPDM-NRFANRHFSA-N 1 1 380.536 2.857 50 30 GFEAMO COc1ccc(CC[N@H+]2CCC[C@H](CN(C)C(=O)c3cc(C#N)cn3C)C2)cc1 ZINC000095521030 222346505 /nfs/dbraw/zinc/34/65/05/222346505.db2.gz NOQQPAYJPHRPIU-LJQANCHMSA-N 1 1 394.519 2.932 50 30 GFEAMO C=CC[NH+]1CCN(c2nccc(-c3cnn(-c4cccc(OC)c4)c3)n2)CC1 ZINC000055090955 518867648 /nfs/dbraw/zinc/86/76/48/518867648.db2.gz RXKDZDJZAUTBTC-UHFFFAOYSA-N 1 1 376.464 2.646 50 30 GFEAMO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](n2cc(C(=O)NC(C)C)nn2)C1 ZINC000014993477 519069737 /nfs/dbraw/zinc/06/97/37/519069737.db2.gz NVEZXYOUVXFJKM-SFHVURJKSA-N 1 1 383.496 2.818 50 30 GFEAMO CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002365864 522001709 /nfs/dbraw/zinc/00/17/09/522001709.db2.gz SHVWCJIIJWULQP-CVEARBPZSA-N 1 1 381.480 2.578 50 30 GFEAMO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CC[NH+](CCO)CC1 ZINC000020533605 570283257 /nfs/dbraw/zinc/28/32/57/570283257.db2.gz PEEHXKPNOOWSRA-UHFFFAOYSA-N 1 1 377.492 2.548 50 30 GFEAMO N#Cc1ccc(OCCN2CC[NH+](CCOc3ccc(C#N)cc3)CC2)cc1 ZINC000022942699 570906844 /nfs/dbraw/zinc/90/68/44/570906844.db2.gz WZPQDXHTVPPAQD-UHFFFAOYSA-N 1 1 376.460 2.505 50 30 GFEAMO N#Cc1ccc(F)c(CS(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c1 ZINC000089794438 570914233 /nfs/dbraw/zinc/91/42/33/570914233.db2.gz FALXLIRUDYLEGE-KRWDZBQOSA-N 1 1 377.441 2.547 50 30 GFEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3cc(Br)c[nH]3)CC2)cc1 ZINC000014190548 221303862 /nfs/dbraw/zinc/30/38/62/221303862.db2.gz BHKAXIBMOIWCBN-UHFFFAOYSA-N 1 1 387.281 2.997 50 30 GFEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3cc(Br)c[nH]3)CC2)cc1 ZINC000014190548 221303864 /nfs/dbraw/zinc/30/38/64/221303864.db2.gz BHKAXIBMOIWCBN-UHFFFAOYSA-N 1 1 387.281 2.997 50 30 GFEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1 ZINC000036096039 570535648 /nfs/dbraw/zinc/53/56/48/570535648.db2.gz FCVUBGQDMGMNEM-FQEVSTJZSA-N 1 1 387.451 2.856 50 30 GFEAMO CN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000012440359 570676788 /nfs/dbraw/zinc/67/67/88/570676788.db2.gz KUONBJJBDBCCIP-SFHVURJKSA-N 1 1 382.504 2.729 50 30 GFEAMO C=CCN1CC[C@]2(CN(Cc3ccnc4ccccc34)CC[N@@H+]2C)CCC1=O ZINC000091364404 570984043 /nfs/dbraw/zinc/98/40/43/570984043.db2.gz WBXZVISWHDRWME-QHCPKHFHSA-N 1 1 378.520 2.920 50 30 GFEAMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccnc4ccccc34)CCN2C)CCC1=O ZINC000091364404 570984048 /nfs/dbraw/zinc/98/40/48/570984048.db2.gz WBXZVISWHDRWME-QHCPKHFHSA-N 1 1 378.520 2.920 50 30 GFEAMO C=CCN1CC[C@]2(C[N@H+](Cc3ccnc4ccccc34)CCN2C)CCC1=O ZINC000091364404 570984050 /nfs/dbraw/zinc/98/40/50/570984050.db2.gz WBXZVISWHDRWME-QHCPKHFHSA-N 1 1 378.520 2.920 50 30 GFEAMO C[N@@H+](CCC(=O)Nc1sccc1C#N)Cc1ccccc1N1CCOCC1 ZINC000008747302 221055184 /nfs/dbraw/zinc/05/51/84/221055184.db2.gz AQAYSZYYQSKJNW-UHFFFAOYSA-N 1 1 384.505 2.917 50 30 GFEAMO C=C(C)C[NH+]1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000019891800 518605084 /nfs/dbraw/zinc/60/50/84/518605084.db2.gz XGLCTIBCAKEPDC-LJQANCHMSA-N 1 1 391.515 2.991 50 30 GFEAMO OCCC#Cc1ccc(C[N@@H+]2CCN(Cc3ccsc3)[C@@H](CCO)C2)cc1 ZINC000019790150 527530833 /nfs/dbraw/zinc/53/08/33/527530833.db2.gz LWBSGVUGGMGODQ-QFIPXVFZSA-N 1 1 384.545 2.551 50 30 GFEAMO OCCC#Cc1ccc(C[N@H+]2CCN(Cc3ccsc3)[C@@H](CCO)C2)cc1 ZINC000019790150 527530839 /nfs/dbraw/zinc/53/08/39/527530839.db2.gz LWBSGVUGGMGODQ-QFIPXVFZSA-N 1 1 384.545 2.551 50 30 GFEAMO OCCC#Cc1ccc(CN2CC[N@H+](Cc3ccsc3)[C@@H](CCO)C2)cc1 ZINC000019790150 527530842 /nfs/dbraw/zinc/53/08/42/527530842.db2.gz LWBSGVUGGMGODQ-QFIPXVFZSA-N 1 1 384.545 2.551 50 30 GFEAMO OCCC#Cc1ccc(CN2CC[N@@H+](Cc3ccsc3)[C@@H](CCO)C2)cc1 ZINC000019790150 527530846 /nfs/dbraw/zinc/53/08/46/527530846.db2.gz LWBSGVUGGMGODQ-QFIPXVFZSA-N 1 1 384.545 2.551 50 30 GFEAMO O=C(NCC#CC[N@@H+]1CCc2ccccc2C1)c1cc(-c2cccs2)n[nH]1 ZINC000077197636 527545462 /nfs/dbraw/zinc/54/54/62/527545462.db2.gz DBCXJLHUTNMUSN-UHFFFAOYSA-N 1 1 376.485 2.930 50 30 GFEAMO O=C(NCC#CC[N@H+]1CCc2ccccc2C1)c1cc(-c2cccs2)n[nH]1 ZINC000077197636 527545470 /nfs/dbraw/zinc/54/54/70/527545470.db2.gz DBCXJLHUTNMUSN-UHFFFAOYSA-N 1 1 376.485 2.930 50 30 GFEAMO OCCC#Cc1ccc(CN2CC[N@@H+](Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000104521527 570260161 /nfs/dbraw/zinc/26/01/61/570260161.db2.gz WUSIPVTULJQXGU-OAQYLSRUSA-N 1 1 384.545 2.551 50 30 GFEAMO CN1c2ccccc2N(C2CC[NH+](Cc3ccc(C#N)cc3)CC2)S1(=O)=O ZINC000575414224 570303770 /nfs/dbraw/zinc/30/37/70/570303770.db2.gz ZWHFRXWLKHZSNJ-UHFFFAOYSA-N 1 1 382.489 2.724 50 30 GFEAMO COc1ccc(CCN2C=C(O)C(c3nc4ccc(C)cc4[nH]3)C2=[NH2+])cc1OC ZINC000036077514 570528572 /nfs/dbraw/zinc/52/85/72/570528572.db2.gz JZGHXWKWEBWVDC-UHFFFAOYSA-N 1 1 392.459 2.643 50 30 GFEAMO C=CCC[C@@H](C[N@H+](C)C1CCN(C)CC1)Oc1cc(-n2cccn2)nc(C)n1 ZINC000067431868 222146067 /nfs/dbraw/zinc/14/60/67/222146067.db2.gz WESIFVVDLODWKS-IBGZPJMESA-N 1 1 384.528 2.710 50 30 GFEAMO C#CC[N@H+]1CCCC[C@H]1C(=O)N(C)CCCc1cc(-c2ccccc2)n(C)n1 ZINC000068292893 518270828 /nfs/dbraw/zinc/27/08/28/518270828.db2.gz MRBGZGKIUVLOJN-NRFANRHFSA-N 1 1 378.520 2.966 50 30 GFEAMO C#CC[N@@H+]1CCCC[C@H]1C(=O)N(C)CCCc1cc(-c2ccccc2)n(C)n1 ZINC000068292893 518270833 /nfs/dbraw/zinc/27/08/33/518270833.db2.gz MRBGZGKIUVLOJN-NRFANRHFSA-N 1 1 378.520 2.966 50 30 GFEAMO CC(C)=CC[N@@H+]1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO ZINC000020271622 519428302 /nfs/dbraw/zinc/42/83/02/519428302.db2.gz YRFKHNNDIGRURH-SFHVURJKSA-N 1 1 376.566 2.705 50 30 GFEAMO CC(C)=CC[N@H+]1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO ZINC000020271622 519428305 /nfs/dbraw/zinc/42/83/05/519428305.db2.gz YRFKHNNDIGRURH-SFHVURJKSA-N 1 1 376.566 2.705 50 30 GFEAMO N#Cc1ccc(C(=O)N2CCN(c3nc(C[NH+]4CCCCC4)cs3)CC2)cc1 ZINC000065200155 570727107 /nfs/dbraw/zinc/72/71/07/570727107.db2.gz AEWHULQVBSAUOC-UHFFFAOYSA-N 1 1 395.532 2.963 50 30 GFEAMO N#Cc1ccc(-c2ccc(C(=O)NCCC[N@@H+]3CCCC[C@H]3CO)cc2)cn1 ZINC000426510116 231232181 /nfs/dbraw/zinc/23/21/81/231232181.db2.gz KJHJHKFKBZGULQ-NRFANRHFSA-N 1 1 378.476 2.587 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccccc3)[C@@H](CCO)C2)s1 ZINC000020208498 212105902 /nfs/dbraw/zinc/10/59/02/212105902.db2.gz AYNGNJFNQIPUBU-FQEVSTJZSA-N 1 1 398.572 2.939 50 30 GFEAMO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3)[C@@H](CCO)C2)s1 ZINC000020208498 212105908 /nfs/dbraw/zinc/10/59/08/212105908.db2.gz AYNGNJFNQIPUBU-FQEVSTJZSA-N 1 1 398.572 2.939 50 30 GFEAMO COc1cccc(C(=O)ONC(=[NH2+])c2ccc(Br)cc2)c1OC ZINC000018172996 221388637 /nfs/dbraw/zinc/38/86/37/221388637.db2.gz XKFHPDXSUMEWDH-UHFFFAOYSA-N 1 1 379.210 2.944 50 30 GFEAMO Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000072475557 222265540 /nfs/dbraw/zinc/26/55/40/222265540.db2.gz KFGMJNGWHAELLJ-UHFFFAOYSA-N 1 1 376.460 2.630 50 30 GFEAMO Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC([N@H+]2CCc3ccccc3C2)CC1 ZINC000072475557 222265545 /nfs/dbraw/zinc/26/55/45/222265545.db2.gz KFGMJNGWHAELLJ-UHFFFAOYSA-N 1 1 376.460 2.630 50 30 GFEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3c[nH]cn3)C2)C1 ZINC000082146501 222311158 /nfs/dbraw/zinc/31/11/58/222311158.db2.gz GWSSHLGDLAIIAH-JOCHJYFZSA-N 1 1 377.492 2.729 50 30 GFEAMO N#Cc1ccccc1C[N@H+]1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1 ZINC000082146501 222311162 /nfs/dbraw/zinc/31/11/62/222311162.db2.gz GWSSHLGDLAIIAH-JOCHJYFZSA-N 1 1 377.492 2.729 50 30 GFEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1 ZINC000082146501 222311163 /nfs/dbraw/zinc/31/11/63/222311163.db2.gz GWSSHLGDLAIIAH-JOCHJYFZSA-N 1 1 377.492 2.729 50 30 GFEAMO COc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CC[NH+](C)CC2)cc1OC ZINC000015729042 523547495 /nfs/dbraw/zinc/54/74/95/523547495.db2.gz YYUMZNUBIPGQMH-UHFFFAOYSA-N 1 1 396.491 2.868 50 30 GFEAMO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1C ZINC000089920295 570919688 /nfs/dbraw/zinc/91/96/88/570919688.db2.gz QUZFHHKGVIRROM-IKGGRYGDSA-N 1 1 392.544 2.953 50 30 GFEAMO C[C@@H](C(=O)NCc1ccc(F)cc1)[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801228 222008135 /nfs/dbraw/zinc/00/81/35/222008135.db2.gz AIIXGIQWXJMZHD-KRWDZBQOSA-N 1 1 380.467 2.914 50 30 GFEAMO C[C@@H](C(=O)NCc1ccc(F)cc1)[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801228 222008138 /nfs/dbraw/zinc/00/81/38/222008138.db2.gz AIIXGIQWXJMZHD-KRWDZBQOSA-N 1 1 380.467 2.914 50 30 GFEAMO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 ZINC000067755323 518858678 /nfs/dbraw/zinc/85/86/78/518858678.db2.gz UGCYOVSGZPWISE-INIZCTEOSA-N 1 1 381.432 2.605 50 30 GFEAMO C=CCOc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000014927746 519031660 /nfs/dbraw/zinc/03/16/60/519031660.db2.gz OAKUQNNLJYSROY-AWEZNQCLSA-N 1 1 380.448 2.880 50 30 GFEAMO C=CCOc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000014927746 519031663 /nfs/dbraw/zinc/03/16/63/519031663.db2.gz OAKUQNNLJYSROY-AWEZNQCLSA-N 1 1 380.448 2.880 50 30 GFEAMO C=CCN1CC[C@@]2(CN(Cc3ccc4ccccc4n3)CC[N@@H+]2C)CCC1=O ZINC000107408701 570233326 /nfs/dbraw/zinc/23/33/26/570233326.db2.gz CNHJWELNFPEPDZ-HSZRJFAPSA-N 1 1 378.520 2.920 50 30 GFEAMO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1Cc3ccccc3C[N@@H+]1CC)CC2 ZINC000091461383 570983522 /nfs/dbraw/zinc/98/35/22/570983522.db2.gz CKPRPOGYWZPDHJ-OAQYLSRUSA-N 1 1 395.547 2.850 50 30 GFEAMO