smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C[C@@H]2CCC[N@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)no1 ZINC000176224034 174059121 /nfs/dbraw/zinc/05/91/21/174059121.db2.gz RDVJTLXJCXGXEZ-INIZCTEOSA-N 1 2 374.466 1.978 10 30 FDEELO Cc1nc(C[C@@H]2CCC[N@@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)no1 ZINC000176224034 174059122 /nfs/dbraw/zinc/05/91/22/174059122.db2.gz RDVJTLXJCXGXEZ-INIZCTEOSA-N 1 2 374.466 1.978 10 30 FDEELO C[C@H]([NH2+][C@@H]1CCN(c2ccc(C#N)cc2)C1=O)c1nnc2n1CCCC2 ZINC000173624554 258305325 /nfs/dbraw/zinc/30/53/25/258305325.db2.gz JXBPADRFPFBNIY-XJKSGUPXSA-N 1 2 350.426 1.942 10 30 FDEELO N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000177801764 258326650 /nfs/dbraw/zinc/32/66/50/258326650.db2.gz LUXIIPHOKYMPDY-QGZVFWFLSA-N 1 2 372.450 1.361 10 30 FDEELO Cc1cc(C)n(C[C@H]2CN(Cc3c[nH+]c4ccc(C#N)cn34)CCO2)n1 ZINC000122567930 524565296 /nfs/dbraw/zinc/56/52/96/524565296.db2.gz POCYQMCDVBVALI-GOSISDBHSA-N 1 2 350.426 1.920 10 30 FDEELO C=C(C)CN(CC)C(=O)[C@H](C)[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000106092248 525574141 /nfs/dbraw/zinc/57/41/41/525574141.db2.gz GFHICRSFJRRMPJ-HNNXBMFYSA-N 1 2 357.462 1.059 10 30 FDEELO C#CCCS(=O)(=O)N1CCC2(C[C@H]2[N@H+](C)Cc2nccs2)CC1 ZINC000367959160 677497181 /nfs/dbraw/zinc/49/71/81/677497181.db2.gz WIYQSSITIYCWFO-CQSZACIVSA-N 1 2 353.513 1.783 10 30 FDEELO C#CCCS(=O)(=O)N1CCC2(C[C@H]2[N@@H+](C)Cc2nccs2)CC1 ZINC000367959160 677497184 /nfs/dbraw/zinc/49/71/84/677497184.db2.gz WIYQSSITIYCWFO-CQSZACIVSA-N 1 2 353.513 1.783 10 30 FDEELO CC[NH+]1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(N)=S)CCC3)CC1 ZINC000040824510 205081752 /nfs/dbraw/zinc/08/17/52/205081752.db2.gz YVFQSFIYKNZORA-XDHOZWIPSA-N 1 2 363.487 1.239 10 30 FDEELO COc1cc(C#N)ccc1OCC[N@@H+]1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000157989271 524377908 /nfs/dbraw/zinc/37/79/08/524377908.db2.gz GDTBJOXRPVQRMT-KRWDZBQOSA-N 1 2 356.426 1.852 10 30 FDEELO COc1cc(C#N)ccc1OCC[N@H+]1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000157989271 524377917 /nfs/dbraw/zinc/37/79/17/524377917.db2.gz GDTBJOXRPVQRMT-KRWDZBQOSA-N 1 2 356.426 1.852 10 30 FDEELO C=C(C)CN(CC)C(=O)[C@H](C)N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000106142551 525630243 /nfs/dbraw/zinc/63/02/43/525630243.db2.gz XTIUXBFUIZVYAN-SFHVURJKSA-N 1 2 361.534 1.968 10 30 FDEELO C=C(C)CN(CC)C(=O)[C@H](C)[NH+]1CCN(Cc2c(C)nn(C)c2C)CC1 ZINC000106142551 525630253 /nfs/dbraw/zinc/63/02/53/525630253.db2.gz XTIUXBFUIZVYAN-SFHVURJKSA-N 1 2 361.534 1.968 10 30 FDEELO C=CCc1ccc(OC[C@H](O)C[NH+]2CC(NC(=O)C3CC3)C2)c(OC)c1 ZINC000187977814 536279417 /nfs/dbraw/zinc/27/94/17/536279417.db2.gz DVHZZPJERXOKBC-QGZVFWFLSA-N 1 2 360.454 1.374 10 30 FDEELO N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCn3cc[nH+]c3C2)cc1Cl ZINC000328628347 571324968 /nfs/dbraw/zinc/32/49/68/571324968.db2.gz NQRSHBJYTVCPBW-LLVKDONJSA-N 1 2 350.831 1.949 10 30 FDEELO CCOc1cc(C)nc(N2CC[NH+](CC(=O)N(CC)C[C@H](C)C#N)CC2)n1 ZINC000106153480 525636837 /nfs/dbraw/zinc/63/68/37/525636837.db2.gz GMLTXXOIWZJDPL-OAHLLOKOSA-N 1 2 374.489 1.314 10 30 FDEELO C[N@@H+]1CCO[C@@H](CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)C1 ZINC000108891992 526042622 /nfs/dbraw/zinc/04/26/22/526042622.db2.gz XERNWHXICBVDGY-KRWDZBQOSA-N 1 2 358.442 1.160 10 30 FDEELO C[N@H+]1CCO[C@@H](CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)C1 ZINC000108891992 526042631 /nfs/dbraw/zinc/04/26/31/526042631.db2.gz XERNWHXICBVDGY-KRWDZBQOSA-N 1 2 358.442 1.160 10 30 FDEELO C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3C[N@H+](C)CCO3)cc2[nH]c1=S ZINC000194748848 537328158 /nfs/dbraw/zinc/32/81/58/537328158.db2.gz ZRRIOQHHVIIENY-CYBMUJFWSA-N 1 2 374.466 1.305 10 30 FDEELO C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)cc2[nH]c1=S ZINC000194748848 537328164 /nfs/dbraw/zinc/32/81/64/537328164.db2.gz ZRRIOQHHVIIENY-CYBMUJFWSA-N 1 2 374.466 1.305 10 30 FDEELO CC[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CC[N@@H+]1CCOC ZINC000176232732 174060105 /nfs/dbraw/zinc/06/01/05/174060105.db2.gz XWUULOOOHIICSV-KRWDZBQOSA-N 1 2 365.499 1.375 10 30 FDEELO CC[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CC[N@H+]1CCOC ZINC000176232732 174060106 /nfs/dbraw/zinc/06/01/06/174060106.db2.gz XWUULOOOHIICSV-KRWDZBQOSA-N 1 2 365.499 1.375 10 30 FDEELO C[C@@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000177233104 174116543 /nfs/dbraw/zinc/11/65/43/174116543.db2.gz GFFMAIMUUISQQV-DYVFJYSZSA-N 1 2 362.861 1.803 10 30 FDEELO C[C@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@@H]1[NH+]1CCOCC1 ZINC000177273732 174119054 /nfs/dbraw/zinc/11/90/54/174119054.db2.gz WVWPNRWNIOYVTM-GUYCJALGSA-N 1 2 362.861 1.803 10 30 FDEELO C[C@H]1C[N@H+](CC(=O)Nc2cc(Cl)ccc2C#N)C[C@@H]1N1CCOCC1 ZINC000177273732 174119057 /nfs/dbraw/zinc/11/90/57/174119057.db2.gz WVWPNRWNIOYVTM-GUYCJALGSA-N 1 2 362.861 1.803 10 30 FDEELO C[C@H]1C[N@@H+](CC(=O)Nc2cc(Cl)ccc2C#N)C[C@@H]1N1CCOCC1 ZINC000177273732 174119059 /nfs/dbraw/zinc/11/90/59/174119059.db2.gz WVWPNRWNIOYVTM-GUYCJALGSA-N 1 2 362.861 1.803 10 30 FDEELO C[C@@H](CNC(=O)NCCSCc1ccccc1C#N)[NH+]1CCOCC1 ZINC000048105206 522670120 /nfs/dbraw/zinc/67/01/20/522670120.db2.gz DTNVBUNCMKUWFD-HNNXBMFYSA-N 1 2 362.499 1.811 10 30 FDEELO CCC#CC[N@H+]1C[C@@H](NC(=O)c2cnc(C)cc2C)C[C@H]1C(=O)NCC ZINC000096151910 525143043 /nfs/dbraw/zinc/14/30/43/525143043.db2.gz KILQFYWCPWMTQG-WMZOPIPTSA-N 1 2 356.470 1.421 10 30 FDEELO CCC#CC[N@@H+]1C[C@@H](NC(=O)c2cnc(C)cc2C)C[C@H]1C(=O)NCC ZINC000096151910 525143045 /nfs/dbraw/zinc/14/30/45/525143045.db2.gz KILQFYWCPWMTQG-WMZOPIPTSA-N 1 2 356.470 1.421 10 30 FDEELO N#Cc1ccc(C(=O)N2CC[NH+](C[C@H](O)COc3ccccc3)CC2)cc1 ZINC000117311959 525320129 /nfs/dbraw/zinc/32/01/29/525320129.db2.gz LTDMKDVHOMWVGV-IBGZPJMESA-N 1 2 365.433 1.756 10 30 FDEELO CCn1cc(C[N@@H+]2CCCN(S(=O)(=O)CC3(C#N)CC3)CC2)cn1 ZINC000165284086 525548685 /nfs/dbraw/zinc/54/86/85/525548685.db2.gz PYXLZKRKSUIKMA-UHFFFAOYSA-N 1 2 351.476 1.044 10 30 FDEELO CCn1cc(C[N@H+]2CCCN(S(=O)(=O)CC3(C#N)CC3)CC2)cn1 ZINC000165284086 525548694 /nfs/dbraw/zinc/54/86/94/525548694.db2.gz PYXLZKRKSUIKMA-UHFFFAOYSA-N 1 2 351.476 1.044 10 30 FDEELO C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCN([C@H](C)c2nc(CC)no2)CC1 ZINC000106137770 525627871 /nfs/dbraw/zinc/62/78/71/525627871.db2.gz FQCPWNUOWHHTNV-HZPDHXFCSA-N 1 2 361.490 1.900 10 30 FDEELO CCN(CCC#N)C(=O)C[NH+]1CCN(Cc2cnn(C(C)(C)C)c2)CC1 ZINC000106144427 525629177 /nfs/dbraw/zinc/62/91/77/525629177.db2.gz HXBSAPSMQHDILM-UHFFFAOYSA-N 1 2 360.506 1.518 10 30 FDEELO CCN(C[C@@H](C)C#N)C(=O)CN1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000106142209 525630666 /nfs/dbraw/zinc/63/06/66/525630666.db2.gz JUNPSQAJOQJIDF-HNNXBMFYSA-N 1 2 360.506 1.163 10 30 FDEELO C[C@H](C(=O)N(C)C1(C#N)CCC(C)CC1)[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000106190488 525660565 /nfs/dbraw/zinc/66/05/65/525660565.db2.gz NSVUGRWMOUBZID-NNVNDSJASA-N 1 2 373.501 1.903 10 30 FDEELO C[C@H](C(=O)N(C)C1(C#N)CCC(C)CC1)[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000106190488 525660567 /nfs/dbraw/zinc/66/05/67/525660567.db2.gz NSVUGRWMOUBZID-NNVNDSJASA-N 1 2 373.501 1.903 10 30 FDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1C ZINC000184748962 536181381 /nfs/dbraw/zinc/18/13/81/536181381.db2.gz TXPBKCDZCXBWIC-ZDUSSCGKSA-N 1 2 371.890 1.943 10 30 FDEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1C ZINC000184748962 536181384 /nfs/dbraw/zinc/18/13/84/536181384.db2.gz TXPBKCDZCXBWIC-ZDUSSCGKSA-N 1 2 371.890 1.943 10 30 FDEELO N#Cc1ncccc1N1CCC[C@@H](c2n[nH]cc2C[NH+]2CCOCC2)C1 ZINC000290923585 537471850 /nfs/dbraw/zinc/47/18/50/537471850.db2.gz IPVFZXVXQZKFCC-OAHLLOKOSA-N 1 2 352.442 1.893 10 30 FDEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2CCCN(c3cccnn3)CC2)c1 ZINC000128611694 173115128 /nfs/dbraw/zinc/11/51/28/173115128.db2.gz VLUZPTILUUMYDB-UHFFFAOYSA-N 1 2 371.466 1.334 10 30 FDEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2CCCN(c3cccnn3)CC2)c1 ZINC000128611694 173115131 /nfs/dbraw/zinc/11/51/31/173115131.db2.gz VLUZPTILUUMYDB-UHFFFAOYSA-N 1 2 371.466 1.334 10 30 FDEELO C[C@@H](CNC(=O)CCCC(=O)Nc1ccccc1C#N)[NH+]1CCOCC1 ZINC000150946953 173386398 /nfs/dbraw/zinc/38/63/98/173386398.db2.gz OAPLSNQXYTXBRG-HNNXBMFYSA-N 1 2 358.442 1.504 10 30 FDEELO C[C@H]([NH2+][C@H]1CCN(c2ccc(C#N)cc2)C1=O)c1nnc2n1CCCC2 ZINC000173624578 258305651 /nfs/dbraw/zinc/30/56/51/258305651.db2.gz JXBPADRFPFBNIY-BBRMVZONSA-N 1 2 350.426 1.942 10 30 FDEELO C=C(C)CN(CC)C(=O)[C@@H](C)[NH+]1CCN(c2cc(C)nc3ncnn32)CC1 ZINC000029722640 519316686 /nfs/dbraw/zinc/31/66/86/519316686.db2.gz HSKYJQFOXBNXTO-MRXNPFEDSA-N 1 2 371.489 1.368 10 30 FDEELO CCC#CC[N@H+]1C[C@@H](NC(=O)c2ccc(OC)c(C)c2)C[C@H]1C(=O)NCC ZINC000096141377 525138806 /nfs/dbraw/zinc/13/88/06/525138806.db2.gz DNOJQPQEGWDYEM-ROUUACIJSA-N 1 2 371.481 1.726 10 30 FDEELO CCC#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(OC)c(C)c2)C[C@H]1C(=O)NCC ZINC000096141377 525138816 /nfs/dbraw/zinc/13/88/16/525138816.db2.gz DNOJQPQEGWDYEM-ROUUACIJSA-N 1 2 371.481 1.726 10 30 FDEELO CCOc1cc(C)nc(N2CC[NH+](CC(=O)N(CC)C[C@@H](C)C#N)CC2)n1 ZINC000106153476 525636818 /nfs/dbraw/zinc/63/68/18/525636818.db2.gz GMLTXXOIWZJDPL-HNNXBMFYSA-N 1 2 374.489 1.314 10 30 FDEELO C=CCNC(=O)[C@H](C)[NH+]1CCN(Cc2c(CC)nn(C)c2Cl)CC1 ZINC000106159538 525641581 /nfs/dbraw/zinc/64/15/81/525641581.db2.gz ZULHTSRSIRKFQS-ZDUSSCGKSA-N 1 2 353.898 1.444 10 30 FDEELO C=CCc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000191969211 537216347 /nfs/dbraw/zinc/21/63/47/537216347.db2.gz IRGCTOVTTWFANI-INIZCTEOSA-N 1 2 359.470 1.924 10 30 FDEELO C=CCc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000191969211 537216349 /nfs/dbraw/zinc/21/63/49/537216349.db2.gz IRGCTOVTTWFANI-INIZCTEOSA-N 1 2 359.470 1.924 10 30 FDEELO CN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@H]1c1[nH]cc[nH+]1 ZINC000328633370 571129545 /nfs/dbraw/zinc/12/95/45/571129545.db2.gz SOMKTGURARGPAL-AWEZNQCLSA-N 1 2 365.846 1.612 10 30 FDEELO C=C(Br)CNC(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000174376112 672093476 /nfs/dbraw/zinc/09/34/76/672093476.db2.gz JRTQLUUZWLGVSS-NSHDSACASA-N 1 2 369.267 1.695 10 30 FDEELO C=C(Br)CNC(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000174376112 672093481 /nfs/dbraw/zinc/09/34/81/672093481.db2.gz JRTQLUUZWLGVSS-NSHDSACASA-N 1 2 369.267 1.695 10 30 FDEELO CC(C)([NH2+]Cc1cccc(C#N)c1)c1nc2c(c(C(N)=O)n1)OCCO2 ZINC000065293238 205334673 /nfs/dbraw/zinc/33/46/73/205334673.db2.gz MEIIBJAHYPEOCM-UHFFFAOYSA-N 1 2 353.382 1.243 10 30 FDEELO CC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000122720587 524601048 /nfs/dbraw/zinc/60/10/48/524601048.db2.gz IUVLGRVREVBMGV-IUODEOHRSA-N 1 2 355.435 1.163 10 30 FDEELO CC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)CC[N@H+]1C[C@@H](C)O ZINC000122720587 524601051 /nfs/dbraw/zinc/60/10/51/524601051.db2.gz IUVLGRVREVBMGV-IUODEOHRSA-N 1 2 355.435 1.163 10 30 FDEELO CC[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000176232506 525067774 /nfs/dbraw/zinc/06/77/74/525067774.db2.gz LNGCCAAKHBNQDL-WBVHZDCISA-N 1 2 365.499 1.109 10 30 FDEELO CC[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CC[N@H+]1C[C@@H](C)O ZINC000176232506 525067785 /nfs/dbraw/zinc/06/77/85/525067785.db2.gz LNGCCAAKHBNQDL-WBVHZDCISA-N 1 2 365.499 1.109 10 30 FDEELO COc1ccccc1N(CCC#N)C(=O)[C@H](C)[N@@H+]1CCC[C@H](NC(C)=O)C1 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174116320 /nfs/dbraw/zinc/11/63/20/174116320.db2.gz FGERZBWNLKWRPH-MLGOLLRUSA-N 1 2 362.499 1.828 10 30 FDEELO Cc1cc(N2CCN(c3ccccc3S(N)(=O)=O)CC2)c(C#N)c(C)[nH+]1 ZINC000302628147 259043851 /nfs/dbraw/zinc/04/38/51/259043851.db2.gz FVYQYAOGTKXPRQ-UHFFFAOYSA-N 1 2 371.466 1.544 10 30 FDEELO C[C@H](CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)N1CCCCC1=O ZINC000328680300 259053384 /nfs/dbraw/zinc/05/33/84/259053384.db2.gz BYCGPCJUTGHQRT-QGZVFWFLSA-N 1 2 368.481 1.994 10 30 FDEELO CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(F)cc2C#N)C[C@@H]1C ZINC000175988676 525038744 /nfs/dbraw/zinc/03/87/44/525038744.db2.gz ONKKLZGDMSBXOV-ZDUSSCGKSA-N 1 2 362.405 1.205 10 30 FDEELO CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(F)cc2C#N)C[C@@H]1C ZINC000175988676 525038753 /nfs/dbraw/zinc/03/87/53/525038753.db2.gz ONKKLZGDMSBXOV-ZDUSSCGKSA-N 1 2 362.405 1.205 10 30 FDEELO COCC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H]1C ZINC000117285532 525302825 /nfs/dbraw/zinc/30/28/25/525302825.db2.gz QEHSATOXCLLVDS-GFCCVEGCSA-N 1 2 364.833 1.329 10 30 FDEELO COCC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H]1C ZINC000117285532 525302833 /nfs/dbraw/zinc/30/28/33/525302833.db2.gz QEHSATOXCLLVDS-GFCCVEGCSA-N 1 2 364.833 1.329 10 30 FDEELO CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2C)C[C@@H]1C ZINC000178482378 525435199 /nfs/dbraw/zinc/43/51/99/525435199.db2.gz RMCUAXDEERGXAV-AWEZNQCLSA-N 1 2 358.442 1.374 10 30 FDEELO CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2C)C[C@@H]1C ZINC000178482378 525435208 /nfs/dbraw/zinc/43/52/08/525435208.db2.gz RMCUAXDEERGXAV-AWEZNQCLSA-N 1 2 358.442 1.374 10 30 FDEELO CCN(CCC#N)C(=O)C[N@H+](C)C[C@H](c1cccs1)N1CCOCC1 ZINC000106160475 525642422 /nfs/dbraw/zinc/64/24/22/525642422.db2.gz BRQLOLHDOKKWAU-MRXNPFEDSA-N 1 2 364.515 1.815 10 30 FDEELO CCN(CCC#N)C(=O)C[N@@H+](C)C[C@H](c1cccs1)N1CCOCC1 ZINC000106160475 525642433 /nfs/dbraw/zinc/64/24/33/525642433.db2.gz BRQLOLHDOKKWAU-MRXNPFEDSA-N 1 2 364.515 1.815 10 30 FDEELO NC(=O)C1CC[NH+](CC(=O)Nc2nnc(Cc3ccccc3)s2)CC1 ZINC000020522967 526856143 /nfs/dbraw/zinc/85/61/43/526856143.db2.gz FOQFPOOHEMRFJA-UHFFFAOYSA-N 1 2 359.455 1.914 10 30 FDEELO C=CC[C@@H](CO)NC(=O)NC[C@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000186382841 536233353 /nfs/dbraw/zinc/23/33/53/536233353.db2.gz OLAGPIJLCBCGQB-LSDHHAIUSA-N 1 2 353.488 1.666 10 30 FDEELO C=CC[C@H](CO)NC(=O)NC[C@@H](c1cccs1)[N@H+]1CCO[C@H](C)C1 ZINC000248667554 537203365 /nfs/dbraw/zinc/20/33/65/537203365.db2.gz XCDGHZAWUHNZLL-KFWWJZLASA-N 1 2 353.488 1.746 10 30 FDEELO C=CC[C@H](CO)NC(=O)NC[C@@H](c1cccs1)[N@@H+]1CCO[C@H](C)C1 ZINC000248667554 537203366 /nfs/dbraw/zinc/20/33/66/537203366.db2.gz XCDGHZAWUHNZLL-KFWWJZLASA-N 1 2 353.488 1.746 10 30 FDEELO Cn1cc[nH+]c1[C@@H]1[C@@H](CNc2ccc(C#N)cn2)CCC(=O)N1C1CC1 ZINC000596561770 552689238 /nfs/dbraw/zinc/68/92/38/552689238.db2.gz KXJWGYRIFYHMAI-KDOFPFPSSA-N 1 2 350.426 2.241 10 30 FDEELO CCn1cnnc1[C@@H]1CCC[N@H+](CCS(=O)(=O)c2cccc(C#N)c2)C1 ZINC000128595638 173114082 /nfs/dbraw/zinc/11/40/82/173114082.db2.gz YXINUPVJNNDGIQ-MRXNPFEDSA-N 1 2 373.482 1.823 10 30 FDEELO CCn1cnnc1[C@@H]1CCC[N@@H+](CCS(=O)(=O)c2cccc(C#N)c2)C1 ZINC000128595638 173114085 /nfs/dbraw/zinc/11/40/85/173114085.db2.gz YXINUPVJNNDGIQ-MRXNPFEDSA-N 1 2 373.482 1.823 10 30 FDEELO C[C@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000176991675 174099078 /nfs/dbraw/zinc/09/90/78/174099078.db2.gz OFAHVQJINNTRIG-LRDDRELGSA-N 1 2 353.419 1.039 10 30 FDEELO N#Cc1cccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)c1 ZINC000178696079 258332432 /nfs/dbraw/zinc/33/24/32/258332432.db2.gz XSAJDTWLGOAAAG-LJQANCHMSA-N 1 2 371.462 1.598 10 30 FDEELO Cn1cc(C[N@@H+]2CCCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 ZINC000157598985 524304800 /nfs/dbraw/zinc/30/48/00/524304800.db2.gz OHLDRXJNCBYDHB-UHFFFAOYSA-N 1 2 359.455 1.188 10 30 FDEELO Cn1cc(C[N@H+]2CCCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 ZINC000157598985 524304814 /nfs/dbraw/zinc/30/48/14/524304814.db2.gz OHLDRXJNCBYDHB-UHFFFAOYSA-N 1 2 359.455 1.188 10 30 FDEELO CC[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CC[N@@H+]1C[C@@H](C)O ZINC000122752561 524610652 /nfs/dbraw/zinc/61/06/52/524610652.db2.gz XBSMDYZAPKQMNS-YPMHNXCESA-N 1 2 373.425 1.302 10 30 FDEELO CC[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CC[N@H+]1C[C@@H](C)O ZINC000122752561 524610657 /nfs/dbraw/zinc/61/06/57/524610657.db2.gz XBSMDYZAPKQMNS-YPMHNXCESA-N 1 2 373.425 1.302 10 30 FDEELO COc1ccc2c(c1OC)[C@@]13CC[N@H+](C)[C@]1(C[C@@H]2O)C(=O)C(OC)=CC3 ZINC000096023801 525122840 /nfs/dbraw/zinc/12/28/40/525122840.db2.gz WOJRBUGBSKAUMI-CJMONDIMSA-N 1 2 359.422 1.956 10 30 biogenic FDEELO COc1ccc2c(c1OC)[C@@]13CC[N@@H+](C)[C@]1(C[C@@H]2O)C(=O)C(OC)=CC3 ZINC000096023801 525122849 /nfs/dbraw/zinc/12/28/49/525122849.db2.gz WOJRBUGBSKAUMI-CJMONDIMSA-N 1 2 359.422 1.956 10 30 biogenic FDEELO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000172676204 258282370 /nfs/dbraw/zinc/28/23/70/258282370.db2.gz ZTFNGFKNJPDQQG-UHFFFAOYSA-N 1 2 373.482 1.497 10 30 FDEELO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000172676204 258282371 /nfs/dbraw/zinc/28/23/71/258282371.db2.gz 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Cc1cc(NC(=O)[C@@H](C)[N@H+]2CCCN(c3ncccc3C#N)CC2)on1 ZINC000064633087 522738093 /nfs/dbraw/zinc/73/80/93/522738093.db2.gz NBYDTOUNXRGNQC-CQSZACIVSA-N 1 2 354.414 1.789 10 30 FDEELO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000115580983 525028401 /nfs/dbraw/zinc/02/84/01/525028401.db2.gz KMYHOAQAGMHYGG-UHFFFAOYSA-N 1 2 373.482 1.497 10 30 FDEELO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000115580983 525028414 /nfs/dbraw/zinc/02/84/14/525028414.db2.gz KMYHOAQAGMHYGG-UHFFFAOYSA-N 1 2 373.482 1.497 10 30 FDEELO N#Cc1ccsc1C(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000117310177 525317967 /nfs/dbraw/zinc/31/79/67/525317967.db2.gz JXQIMORXTKUJPS-MRXNPFEDSA-N 1 2 371.462 1.817 10 30 FDEELO Cc1nn(C)c(C)c1C[NH+]1CCN(CC(=O)Nc2cccc(C#N)c2)CC1 ZINC000106143803 525628888 /nfs/dbraw/zinc/62/88/88/525628888.db2.gz KPVYTNKMXVKUMG-UHFFFAOYSA-N 1 2 366.469 1.665 10 30 FDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@H]1C ZINC000246509318 536969627 /nfs/dbraw/zinc/96/96/27/536969627.db2.gz YFHOPVQLXUBOMC-CYBMUJFWSA-N 1 2 371.890 1.943 10 30 FDEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@H]1C ZINC000246509318 536969632 /nfs/dbraw/zinc/96/96/32/536969632.db2.gz YFHOPVQLXUBOMC-CYBMUJFWSA-N 1 2 371.890 1.943 10 30 FDEELO CC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000246087343 672486288 /nfs/dbraw/zinc/48/62/88/672486288.db2.gz IUVLGRVREVBMGV-WFASDCNBSA-N 1 2 355.435 1.163 10 30 FDEELO CC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)CC[N@H+]1C[C@H](C)O ZINC000246087343 672486290 /nfs/dbraw/zinc/48/62/90/672486290.db2.gz IUVLGRVREVBMGV-WFASDCNBSA-N 1 2 355.435 1.163 10 30 FDEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1C ZINC000245775240 178380772 /nfs/dbraw/zinc/38/07/72/178380772.db2.gz AIPRBSHUCNJJHF-RYUDHWBXSA-N 1 2 357.863 1.287 10 30 FDEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1C ZINC000245775240 178380773 /nfs/dbraw/zinc/38/07/73/178380773.db2.gz AIPRBSHUCNJJHF-RYUDHWBXSA-N 1 2 357.863 1.287 10 30 FDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)NCc2cccc(C#N)c2)nc[nH+]1 ZINC000173790611 258310892 /nfs/dbraw/zinc/31/08/92/258310892.db2.gz XVUAMUISJXXEEK-MRXNPFEDSA-N 1 2 365.441 1.858 10 30 FDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)NCc2cccc(C#N)c2)[nH+]cn1 ZINC000173790611 258310893 /nfs/dbraw/zinc/31/08/93/258310893.db2.gz XVUAMUISJXXEEK-MRXNPFEDSA-N 1 2 365.441 1.858 10 30 FDEELO Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CCn4cc[nH+]c4C3)C2)n1 ZINC000329911384 259116919 /nfs/dbraw/zinc/11/69/19/259116919.db2.gz NUNRTIQRGYAKIF-INIZCTEOSA-N 1 2 350.426 1.717 10 30 FDEELO CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C[C@H]1C ZINC000117521914 525358160 /nfs/dbraw/zinc/35/81/60/525358160.db2.gz LZSFLCPAGDENCH-CYBMUJFWSA-N 1 2 362.405 1.205 10 30 FDEELO CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C[C@H]1C ZINC000117521914 525358163 /nfs/dbraw/zinc/35/81/63/525358163.db2.gz LZSFLCPAGDENCH-CYBMUJFWSA-N 1 2 362.405 1.205 10 30 FDEELO C[C@@H]1COC[C@H](C)[N@H+]1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000183180827 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CC[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CC[N@H+]1CCOC ZINC000117372623 525332441 /nfs/dbraw/zinc/33/24/41/525332441.db2.gz CWANKEMRYNCECU-QGZVFWFLSA-N 1 2 351.472 1.431 10 30 FDEELO CCc1noc([C@H](C)N2CC[NH+](CC(=O)N(CC)C[C@H](C)C#N)CC2)n1 ZINC000106137161 525627270 /nfs/dbraw/zinc/62/72/70/525627270.db2.gz SKFREKBKKSUUNJ-CABCVRRESA-N 1 2 362.478 1.319 10 30 FDEELO C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCN([C@@H](C)c2nc(CC)no2)CC1 ZINC000106137774 525627705 /nfs/dbraw/zinc/62/77/05/525627705.db2.gz FQCPWNUOWHHTNV-JKSUJKDBSA-N 1 2 361.490 1.900 10 30 FDEELO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000106157706 525641726 /nfs/dbraw/zinc/64/17/26/525641726.db2.gz VJGJYJVCBXAHHK-MRXNPFEDSA-N 1 2 366.469 1.827 10 30 FDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@H]1C ZINC000247067326 537077662 /nfs/dbraw/zinc/07/76/62/537077662.db2.gz KNBUJSQXMLVYOY-OAHLLOKOSA-N 1 2 351.472 1.431 10 30 FDEELO CCOCC[N@H+]1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@H]1C ZINC000247067326 537077663 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FDEELO Cc1c([C@H]2[C@H](CNc3cc(C)[nH+]c(C)c3C#N)CC(=O)N2C)cnn1C ZINC000328611510 571324213 /nfs/dbraw/zinc/32/42/13/571324213.db2.gz LWZJBQMYBGNPQO-IFXJQAMLSA-N 1 2 352.442 1.665 10 30 FDEELO Cn1nccc1C1CC[NH+](CCS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000128562621 173113067 /nfs/dbraw/zinc/11/30/67/173113067.db2.gz QFQWSLAIGMNWOH-UHFFFAOYSA-N 1 2 358.467 1.945 10 30 FDEELO Cc1nc(C[C@@H]2CCC[N@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)no1 ZINC000128576765 173114219 /nfs/dbraw/zinc/11/42/19/173114219.db2.gz DYUGKBLBKBQZDT-INIZCTEOSA-N 1 2 374.466 1.978 10 30 FDEELO Cc1nc(C[C@@H]2CCC[N@@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)no1 ZINC000128576765 173114222 /nfs/dbraw/zinc/11/42/22/173114222.db2.gz DYUGKBLBKBQZDT-INIZCTEOSA-N 1 2 374.466 1.978 10 30 FDEELO C[C@@H]([NH2+][C@H]1CCN(c2ccc(C#N)cc2)C1=O)c1nnc2n1CCCC2 ZINC000173624591 258305521 /nfs/dbraw/zinc/30/55/21/258305521.db2.gz JXBPADRFPFBNIY-CJNGLKHVSA-N 1 2 350.426 1.942 10 30 FDEELO N#Cc1cccnc1N1CCCN(C(=O)c2ccnc(-n3cc[nH+]c3)c2)CC1 ZINC000055740794 523853617 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COCCN(Cc1ccc(C#N)cc1)C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000057612322 522114962 /nfs/dbraw/zinc/11/49/62/522114962.db2.gz MAIINEILDKRGND-INIZCTEOSA-N 1 2 360.458 1.437 10 30 FDEELO Cc1nc2c(cnn2C)c(N2CC[NH+](Cc3ccc(C#N)s3)CC2)n1 ZINC000121906649 524403577 /nfs/dbraw/zinc/40/35/77/524403577.db2.gz LMMBXDSNQUPHED-UHFFFAOYSA-N 1 2 353.455 1.927 10 30 FDEELO COCC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H]1C ZINC000117285534 525304125 /nfs/dbraw/zinc/30/41/25/525304125.db2.gz QEHSATOXCLLVDS-LBPRGKRZSA-N 1 2 364.833 1.329 10 30 FDEELO COCC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H]1C ZINC000117285534 525304131 /nfs/dbraw/zinc/30/41/31/525304131.db2.gz QEHSATOXCLLVDS-LBPRGKRZSA-N 1 2 364.833 1.329 10 30 FDEELO C=CC[C@@H](CO)NC(=O)NC[C@@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000186382859 536233419 /nfs/dbraw/zinc/23/34/19/536233419.db2.gz OLAGPIJLCBCGQB-GJZGRUSLSA-N 1 2 353.488 1.666 10 30 FDEELO CCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@@H]1c1[nH]cc[nH+]1 ZINC000328627782 571324899 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10 30 FDEELO N#Cc1c(N)sc2c1CCN(c1cc(N3CCC[C@H]3CO)[nH+]cn1)C2 ZINC000301552207 259029588 /nfs/dbraw/zinc/02/95/88/259029588.db2.gz VRGBUGFNYYVPQC-NSHDSACASA-N 1 2 356.455 1.516 10 30 FDEELO N#Cc1c(N)sc2c1CCN(c1cc(N3CCC[C@H]3CO)nc[nH+]1)C2 ZINC000301552207 259029589 /nfs/dbraw/zinc/02/95/89/259029589.db2.gz VRGBUGFNYYVPQC-NSHDSACASA-N 1 2 356.455 1.516 10 30 FDEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2CC[C@H](Oc3cccnc3)C2)c1 ZINC000156867865 524165905 /nfs/dbraw/zinc/16/59/05/524165905.db2.gz IRVNJQQUFJJJQF-KRWDZBQOSA-N 1 2 357.435 1.880 10 30 FDEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2CC[C@H](Oc3cccnc3)C2)c1 ZINC000156867865 524165914 /nfs/dbraw/zinc/16/59/14/524165914.db2.gz IRVNJQQUFJJJQF-KRWDZBQOSA-N 1 2 357.435 1.880 10 30 FDEELO C[C@@H](CN1CC(=O)C(=C2N(C)c3ccccc3N2C)C1=[NH2+])N1CCOCC1 ZINC000121465235 524267025 /nfs/dbraw/zinc/26/70/25/524267025.db2.gz ILJNRDLGTYQZKZ-AWEZNQCLSA-N 1 2 369.469 1.367 10 30 FDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)COc2ccccc2C#N)nc[nH+]1 ZINC000173443730 524392902 /nfs/dbraw/zinc/39/29/02/524392902.db2.gz KNGYJXPBORPZRT-OAHLLOKOSA-N 1 2 366.425 1.554 10 30 FDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)COc2ccccc2C#N)[nH+]cn1 ZINC000173443730 524392915 /nfs/dbraw/zinc/39/29/15/524392915.db2.gz KNGYJXPBORPZRT-OAHLLOKOSA-N 1 2 366.425 1.554 10 30 FDEELO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1C ZINC000122393379 524526398 /nfs/dbraw/zinc/52/63/98/524526398.db2.gz AIPRBSHUCNJJHF-NWDGAFQWSA-N 1 2 357.863 1.287 10 30 FDEELO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1C ZINC000122393379 524526403 /nfs/dbraw/zinc/52/64/03/524526403.db2.gz AIPRBSHUCNJJHF-NWDGAFQWSA-N 1 2 357.863 1.287 10 30 FDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2c(F)cc(C#N)cc2F)C[C@@H]1C ZINC000125526405 525210781 /nfs/dbraw/zinc/21/07/81/525210781.db2.gz QWVIGWFVQJMBKA-LBPRGKRZSA-N 1 2 373.425 1.568 10 30 FDEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2c(F)cc(C#N)cc2F)C[C@@H]1C ZINC000125526405 525210790 /nfs/dbraw/zinc/21/07/90/525210790.db2.gz QWVIGWFVQJMBKA-LBPRGKRZSA-N 1 2 373.425 1.568 10 30 FDEELO C=CC[C@H](CO)NC(=O)NC[C@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000186382877 536233484 /nfs/dbraw/zinc/23/34/84/536233484.db2.gz OLAGPIJLCBCGQB-HUUCEWRRSA-N 1 2 353.488 1.666 10 30 FDEELO C=CCc1ccc(OC[C@@H](O)C[NH+]2CC(NC(=O)C3CC3)C2)c(OC)c1 ZINC000187977842 536279412 /nfs/dbraw/zinc/27/94/12/536279412.db2.gz DVHZZPJERXOKBC-KRWDZBQOSA-N 1 2 360.454 1.374 10 30 FDEELO CO[C@H]1C[C@H](c2nc(C)no2)[N@H+](C[C@@H](O)COc2ccc(C#N)cc2)C1 ZINC000189341683 537030667 /nfs/dbraw/zinc/03/06/67/537030667.db2.gz GYZNTOSNBDBRPY-HYVNUMGLSA-N 1 2 358.398 1.451 10 30 FDEELO CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)C1 ZINC000189341683 537030669 /nfs/dbraw/zinc/03/06/69/537030669.db2.gz GYZNTOSNBDBRPY-HYVNUMGLSA-N 1 2 358.398 1.451 10 30 FDEELO C=CCc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000191969205 537216150 /nfs/dbraw/zinc/21/61/50/537216150.db2.gz IRGCTOVTTWFANI-MRXNPFEDSA-N 1 2 359.470 1.924 10 30 FDEELO C=CCc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000191969205 537216152 /nfs/dbraw/zinc/21/61/52/537216152.db2.gz IRGCTOVTTWFANI-MRXNPFEDSA-N 1 2 359.470 1.924 10 30 FDEELO C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(COc3ccccc3C#N)o2)C1 ZINC000194605303 178217974 /nfs/dbraw/zinc/21/79/74/178217974.db2.gz RFPYOVMZBHERNS-MRXNPFEDSA-N 1 2 355.394 1.791 10 30 FDEELO C[N@H+]1CCO[C@H](CNC(=O)c2ccc(COc3ccccc3C#N)o2)C1 ZINC000194605303 178217975 /nfs/dbraw/zinc/21/79/75/178217975.db2.gz RFPYOVMZBHERNS-MRXNPFEDSA-N 1 2 355.394 1.791 10 30 FDEELO Cc1sc(NC(=O)CN2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)c(C#N)c1C ZINC000177228940 174115678 /nfs/dbraw/zinc/11/56/78/174115678.db2.gz FGERZBWNLKWRPH-BLLLJJGKSA-N 1 2 362.499 1.828 10 30 FDEELO Cc1sc(NC(=O)C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c(C#N)c1C ZINC000177228940 174115680 /nfs/dbraw/zinc/11/56/80/174115680.db2.gz FGERZBWNLKWRPH-BLLLJJGKSA-N 1 2 362.499 1.828 10 30 FDEELO Cc1sc(NC(=O)C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c(C#N)c1C ZINC000177228940 174115682 /nfs/dbraw/zinc/11/56/82/174115682.db2.gz FGERZBWNLKWRPH-BLLLJJGKSA-N 1 2 362.499 1.828 10 30 FDEELO C[N@@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000156924347 524175843 /nfs/dbraw/zinc/17/58/43/524175843.db2.gz GKMLJJSDCBNFKN-GFCCVEGCSA-N 1 2 363.361 1.186 10 30 FDEELO C[N@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000156924347 524175852 /nfs/dbraw/zinc/17/58/52/524175852.db2.gz GKMLJJSDCBNFKN-GFCCVEGCSA-N 1 2 363.361 1.186 10 30 FDEELO C=CCNC(=O)c1ccc(NC(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)cc1 ZINC000173852200 524469303 /nfs/dbraw/zinc/46/93/03/524469303.db2.gz VMSZAYXQLAYWCU-QGZVFWFLSA-N 1 2 358.442 1.541 10 30 FDEELO Cc1nn(C)c(C)c1C[NH+]1CCN(CC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000106143549 525630271 /nfs/dbraw/zinc/63/02/71/525630271.db2.gz PSVIFHVFNXVYJJ-UHFFFAOYSA-N 1 2 366.469 1.665 10 30 FDEELO CC(C)c1[nH+]c2c(n1C)CCN(C(=O)C(=O)Nc1cccc(C#N)c1)C2 ZINC000182795527 535864945 /nfs/dbraw/zinc/86/49/45/535864945.db2.gz GXDNXUXEZRBRQV-UHFFFAOYSA-N 1 2 351.410 1.939 10 30 FDEELO Cc1sc(NC(=O)CN2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246340898 536932070 /nfs/dbraw/zinc/93/20/70/536932070.db2.gz FGERZBWNLKWRPH-LRDDRELGSA-N 1 2 362.499 1.828 10 30 FDEELO Cc1sc(NC(=O)C[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246340898 536932075 /nfs/dbraw/zinc/93/20/75/536932075.db2.gz FGERZBWNLKWRPH-LRDDRELGSA-N 1 2 362.499 1.828 10 30 FDEELO Cc1sc(NC(=O)C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246340898 536932079 /nfs/dbraw/zinc/93/20/79/536932079.db2.gz FGERZBWNLKWRPH-LRDDRELGSA-N 1 2 362.499 1.828 10 30 FDEELO CCN(Cc1nnc(C)o1)[C@@H]1C[N@H+](Cc2ccc(F)c(C#N)c2)C[C@H]1O ZINC000328634367 571325378 /nfs/dbraw/zinc/32/53/78/571325378.db2.gz MRKCRWMOURZNCZ-IAGOWNOFSA-N 1 2 359.405 1.456 10 30 FDEELO CCN(Cc1nnc(C)o1)[C@@H]1C[N@@H+](Cc2ccc(F)c(C#N)c2)C[C@H]1O ZINC000328634367 571325379 /nfs/dbraw/zinc/32/53/79/571325379.db2.gz MRKCRWMOURZNCZ-IAGOWNOFSA-N 1 2 359.405 1.456 10 30 FDEELO Cc1[nH+]ccn1C[C@@H]1CCCN1C([O-])=[NH+]Cc1nc(C(F)(F)F)n[nH]1 ZINC000330158143 676675840 /nfs/dbraw/zinc/67/58/40/676675840.db2.gz PVOGQZMPOUOMCI-JTQLQIEISA-N 1 2 357.340 1.907 10 30 FDEELO COc1ccc(CN(Cc2c[nH+]c[nH]2)[C@@H](C)COS(C)(=O)=O)cc1 ZINC000390822492 524016063 /nfs/dbraw/zinc/01/60/63/524016063.db2.gz ATULQKZLFYLRAM-ZDUSSCGKSA-N 1 2 353.444 1.785 10 30 FDEELO COc1ccc(CN(Cc2c[nH]c[nH+]2)[C@@H](C)COS(C)(=O)=O)cc1 ZINC000390822492 524016068 /nfs/dbraw/zinc/01/60/68/524016068.db2.gz ATULQKZLFYLRAM-ZDUSSCGKSA-N 1 2 353.444 1.785 10 30 FDEELO COc1ccc(C#N)cc1C[NH+]1CCN(c2cc(C)nc3ncnn32)CC1 ZINC000159876380 524757455 /nfs/dbraw/zinc/75/74/55/524757455.db2.gz ATQORROIGBQYTQ-UHFFFAOYSA-N 1 2 363.425 1.635 10 30 FDEELO Cn1cc(C[N@@H+]2CCCN(S(=O)(=O)Cc3cccc(C#N)c3)CC2)cn1 ZINC000115581390 525027166 /nfs/dbraw/zinc/02/71/66/525027166.db2.gz ZXZXHWXTNYRKTM-UHFFFAOYSA-N 1 2 373.482 1.329 10 30 FDEELO Cn1cc(C[N@H+]2CCCN(S(=O)(=O)Cc3cccc(C#N)c3)CC2)cn1 ZINC000115581390 525027182 /nfs/dbraw/zinc/02/71/82/525027182.db2.gz ZXZXHWXTNYRKTM-UHFFFAOYSA-N 1 2 373.482 1.329 10 30 FDEELO Cc1ccc(N2CCC[N@H+](CC(=O)Nc3ccc(C#N)cc3)CC2)nn1 ZINC000106073604 525565965 /nfs/dbraw/zinc/56/59/65/525565965.db2.gz MMSBRVBPYQFXDY-UHFFFAOYSA-N 1 2 350.426 1.808 10 30 FDEELO Cc1ccc(N2CCC[N@@H+](CC(=O)Nc3ccc(C#N)cc3)CC2)nn1 ZINC000106073604 525565978 /nfs/dbraw/zinc/56/59/78/525565978.db2.gz MMSBRVBPYQFXDY-UHFFFAOYSA-N 1 2 350.426 1.808 10 30 FDEELO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000106157703 525644912 /nfs/dbraw/zinc/64/49/12/525644912.db2.gz VJGJYJVCBXAHHK-INIZCTEOSA-N 1 2 366.469 1.827 10 30 FDEELO C#CCCCCNC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000155044473 525723359 /nfs/dbraw/zinc/72/33/59/525723359.db2.gz OTDWSBRXEONMAC-SFHVURJKSA-N 1 2 359.470 1.557 10 30 FDEELO C[C@H](C(=O)N(CCC#N)c1ccccc1)[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000246964832 537060371 /nfs/dbraw/zinc/06/03/71/537060371.db2.gz BSTOTIZMZVBJGA-IEBWSBKVSA-N 1 2 367.453 1.919 10 30 FDEELO C[C@H](C(=O)N(CCC#N)c1ccccc1)[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000246964832 537060374 /nfs/dbraw/zinc/06/03/74/537060374.db2.gz BSTOTIZMZVBJGA-IEBWSBKVSA-N 1 2 367.453 1.919 10 30 FDEELO C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3C[N@H+](C)CCO3)cc2[nH]c1=S ZINC000194748863 537327377 /nfs/dbraw/zinc/32/73/77/537327377.db2.gz ZRRIOQHHVIIENY-ZDUSSCGKSA-N 1 2 374.466 1.305 10 30 FDEELO C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3C[N@@H+](C)CCO3)cc2[nH]c1=S ZINC000194748863 537327380 /nfs/dbraw/zinc/32/73/80/537327380.db2.gz ZRRIOQHHVIIENY-ZDUSSCGKSA-N 1 2 374.466 1.305 10 30 FDEELO N#Cc1ncccc1N1CCC[C@H](c2n[nH]cc2C[NH+]2CCOCC2)C1 ZINC000290923582 537471646 /nfs/dbraw/zinc/47/16/46/537471646.db2.gz IPVFZXVXQZKFCC-HNNXBMFYSA-N 1 2 352.442 1.893 10 30 FDEELO Cn1cc[nH+]c1[C@@H]1[C@@H](CNc2cncc(C#N)n2)CCC(=O)N1C1CC1 ZINC000596561818 552689244 /nfs/dbraw/zinc/68/92/44/552689244.db2.gz MCHMYOWIOINCDO-PXAZEXFGSA-N 1 2 351.414 1.636 10 30 FDEELO N#Cc1csc(C(=O)N2CC[NH+](C[C@H](O)COc3ccccc3)CC2)c1 ZINC000175902086 174035414 /nfs/dbraw/zinc/03/54/14/174035414.db2.gz QURNWTSIXNSVRQ-INIZCTEOSA-N 1 2 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