smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](CCCC(C)(C)C#N)C1c2ccccc2-c2ccccc21 ZINC000081596790 341298276 /nfs/dbraw/zinc/29/82/76/341298276.db2.gz REWVUBMDQWWLCT-UHFFFAOYSA-N 1 1 304.437 5.018 20 30 DKEDMO CC[C@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1cc(F)ccc1F ZINC000090665045 337883850 /nfs/dbraw/zinc/88/38/50/337883850.db2.gz WYROQJWSMBVVCE-OALUTQOASA-N 1 1 314.379 5.051 20 30 DKEDMO C[C@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccc(F)cc1Cl ZINC000090665435 337883854 /nfs/dbraw/zinc/88/38/54/337883854.db2.gz XHURBAOTQHWREO-SCLBCKFNSA-N 1 1 316.807 5.175 20 30 DKEDMO C[C@@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccc(F)cc1Cl ZINC000090665436 337883823 /nfs/dbraw/zinc/88/38/23/337883823.db2.gz XHURBAOTQHWREO-FZKQIMNGSA-N 1 1 316.807 5.175 20 30 DKEDMO CC[C@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1ccc(F)cc1F ZINC000090665875 337884113 /nfs/dbraw/zinc/88/41/13/337884113.db2.gz JCJCEUFYBBAZJN-OALUTQOASA-N 1 1 314.379 5.051 20 30 DKEDMO CC[C@@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccc(F)cc1F ZINC000090665878 337884066 /nfs/dbraw/zinc/88/40/66/337884066.db2.gz JCJCEUFYBBAZJN-RTBURBONSA-N 1 1 314.379 5.051 20 30 DKEDMO N#CCC[C@@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccccc1 ZINC000130511642 341025200 /nfs/dbraw/zinc/02/52/00/341025200.db2.gz IMMROYLRYICYSB-MRXNPFEDSA-N 1 1 319.235 5.128 20 30 DKEDMO N#CCC[C@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccccc1 ZINC000130511847 341025253 /nfs/dbraw/zinc/02/52/53/341025253.db2.gz IMMROYLRYICYSB-INIZCTEOSA-N 1 1 319.235 5.128 20 30 DKEDMO N#CCC[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000130606983 341032105 /nfs/dbraw/zinc/03/21/05/341032105.db2.gz NTDIKKCZIHYROD-QGZVFWFLSA-N 1 1 319.235 5.128 20 30 DKEDMO N#CCC[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000130607205 341032122 /nfs/dbraw/zinc/03/21/22/341032122.db2.gz NTDIKKCZIHYROD-KRWDZBQOSA-N 1 1 319.235 5.128 20 30 DKEDMO N#CCC[C@H]([NH2+]Cc1ccc(-c2ccccc2)o1)c1ccccc1 ZINC000130608271 341032091 /nfs/dbraw/zinc/03/20/91/341032091.db2.gz CGQHTYAUWVDFNU-FQEVSTJZSA-N 1 1 316.404 5.081 20 30 DKEDMO N#CCC[C@@H]([NH2+]Cc1ccc(-c2ccccc2)o1)c1ccccc1 ZINC000130608486 341032203 /nfs/dbraw/zinc/03/22/03/341032203.db2.gz CGQHTYAUWVDFNU-HXUWFJFHSA-N 1 1 316.404 5.081 20 30 DKEDMO CC(C)(C#N)CCC[N@H+]1CCCC[C@@H]1c1cc2ccccc2[nH]1 ZINC000174853309 340397738 /nfs/dbraw/zinc/39/77/38/340397738.db2.gz GIBCIYSACXVJJZ-LJQANCHMSA-N 1 1 309.457 5.025 20 30 DKEDMO CC(C)(C#N)CCC[N@H+]1CCCC[C@H]1c1cc2ccccc2[nH]1 ZINC000174853320 340397599 /nfs/dbraw/zinc/39/75/99/340397599.db2.gz GIBCIYSACXVJJZ-IBGZPJMESA-N 1 1 309.457 5.025 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@@H](C)c1sccc1OC)c1ccc(F)c(F)c1 ZINC000186449994 340512915 /nfs/dbraw/zinc/51/29/15/340512915.db2.gz XQRCMAYZAUJPPN-MEDUHNTESA-N 1 1 323.408 5.003 20 30 DKEDMO C[C@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1csc(Cl)c1 ZINC000191388350 333279784 /nfs/dbraw/zinc/27/97/84/333279784.db2.gz JZJNLTXRUDQPOU-WFASDCNBSA-N 1 1 304.846 5.097 20 30 DKEDMO C[C@@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1csc(Cl)c1 ZINC000191388364 333279890 /nfs/dbraw/zinc/27/98/90/333279890.db2.gz JZJNLTXRUDQPOU-DOMZBBRYSA-N 1 1 304.846 5.097 20 30 DKEDMO C[C@H]([NH2+][C@H](CCC#N)c1ccccc1)c1csc(Cl)c1 ZINC000191388378 333279813 /nfs/dbraw/zinc/27/98/13/333279813.db2.gz JZJNLTXRUDQPOU-SWLSCSKDSA-N 1 1 304.846 5.097 20 30 DKEDMO C[C@@H]([NH2+][C@H](CCC#N)c1ccccc1)c1csc(Cl)c1 ZINC000191388390 333279809 /nfs/dbraw/zinc/27/98/09/333279809.db2.gz JZJNLTXRUDQPOU-IUODEOHRSA-N 1 1 304.846 5.097 20 30 DKEDMO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CCCCC(C)(C)C#N ZINC000277787314 334090910 /nfs/dbraw/zinc/09/09/10/334090910.db2.gz SFWZNOHUXLDOMH-AWEZNQCLSA-N 1 1 315.486 5.009 20 30 DKEDMO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CCCCC(C)(C)C#N ZINC000277787318 334090937 /nfs/dbraw/zinc/09/09/37/334090937.db2.gz SFWZNOHUXLDOMH-CQSZACIVSA-N 1 1 315.486 5.009 20 30 DKEDMO N#CCC[C@H](Nc1cc[nH+]c2ccc(Cl)cc12)c1ccccc1 ZINC000301759692 336328185 /nfs/dbraw/zinc/32/81/85/336328185.db2.gz AWSIPLVGYFFDED-KRWDZBQOSA-N 1 1 321.811 5.345 20 30 DKEDMO N#CCC[C@@H](Nc1cc[nH+]c2ccc(Cl)cc12)c1ccccc1 ZINC000301759693 336328089 /nfs/dbraw/zinc/32/80/89/336328089.db2.gz AWSIPLVGYFFDED-QGZVFWFLSA-N 1 1 321.811 5.345 20 30 DKEDMO N#CCC[C@H](Nc1cc[nH+]c2cc(Cl)ccc12)c1ccccc1 ZINC000301785572 336329625 /nfs/dbraw/zinc/32/96/25/336329625.db2.gz LJQYDZGRENGYLU-KRWDZBQOSA-N 1 1 321.811 5.345 20 30 DKEDMO N#CCC[C@@H](Nc1cc[nH+]c2cc(Cl)ccc12)c1ccccc1 ZINC000301785574 336329627 /nfs/dbraw/zinc/32/96/27/336329627.db2.gz LJQYDZGRENGYLU-QGZVFWFLSA-N 1 1 321.811 5.345 20 30 DKEDMO N#CCC[C@H]([NH2+]Cc1cc(Cl)ccc1Cl)c1ccccc1 ZINC000338220580 333475615 /nfs/dbraw/zinc/47/56/15/333475615.db2.gz ZOXARDNUZBPEHW-KRWDZBQOSA-N 1 1 319.235 5.128 20 30 DKEDMO N#CCC[C@H]([NH2+]Cc1c(Cl)oc2ccccc21)c1ccccc1 ZINC000341518359 334450223 /nfs/dbraw/zinc/45/02/23/334450223.db2.gz XFZMRWOZNKDIAF-KRWDZBQOSA-N 1 1 324.811 5.221 20 30 DKEDMO N#CCC[C@@H]([NH2+]Cc1c(Cl)oc2ccccc21)c1ccccc1 ZINC000341518368 334450267 /nfs/dbraw/zinc/45/02/67/334450267.db2.gz XFZMRWOZNKDIAF-QGZVFWFLSA-N 1 1 324.811 5.221 20 30 DKEDMO Cc1cc2cc(C[NH2+][C@@H](CCC#N)c3ccccc3)oc2cc1C ZINC000344823221 335281123 /nfs/dbraw/zinc/28/11/23/335281123.db2.gz GLMWFFJLRGGBCP-FQEVSTJZSA-N 1 1 318.420 5.184 20 30 DKEDMO Cc1cc2cc(C[NH2+][C@H](CCC#N)c3ccccc3)oc2cc1C ZINC000344823233 335281097 /nfs/dbraw/zinc/28/10/97/335281097.db2.gz GLMWFFJLRGGBCP-HXUWFJFHSA-N 1 1 318.420 5.184 20 30 DKEDMO C[C@@H]([NH2+][C@@H](C)c1ccccc1Cl)c1ccc(C#N)cc1Cl ZINC000433172087 338184039 /nfs/dbraw/zinc/18/40/39/338184039.db2.gz BZQRMULTOHDQMQ-NWDGAFQWSA-N 1 1 319.235 5.277 20 30 DKEDMO CC(C)(C#N)CCC[N@@H+](Cc1cc(F)ccc1F)C1CCCC1 ZINC000434903796 338227466 /nfs/dbraw/zinc/22/74/66/338227466.db2.gz BZGRCTUGLYACAT-UHFFFAOYSA-N 1 1 320.427 5.039 20 30 DKEDMO Cc1c2ccccc2oc1[C@@H](C)[NH2+]Cc1ccc(C#N)cc1Cl ZINC000439449622 338369822 /nfs/dbraw/zinc/36/98/22/338369822.db2.gz IQEXFAFXJTUJCY-CYBMUJFWSA-N 1 1 324.811 5.117 20 30 DKEDMO Cc1c2ccccc2oc1[C@H](C)[NH2+]Cc1ccc(C#N)cc1Cl ZINC000439449623 338369737 /nfs/dbraw/zinc/36/97/37/338369737.db2.gz IQEXFAFXJTUJCY-ZDUSSCGKSA-N 1 1 324.811 5.117 20 30 DKEDMO CC[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(C)(C#N)CC1 ZINC000445415966 337683353 /nfs/dbraw/zinc/68/33/53/337683353.db2.gz GIEJTTOYLFLTGL-HNNXBMFYSA-N 1 1 311.256 5.070 20 30 DKEDMO CC[C@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(C)(C#N)CC1 ZINC000445415967 337683371 /nfs/dbraw/zinc/68/33/71/337683371.db2.gz GIEJTTOYLFLTGL-OAHLLOKOSA-N 1 1 311.256 5.070 20 30 DKEDMO CC[C@H](Nc1ccc([NH+]2CCCC2)cc1C)c1ccc(C#N)cc1 ZINC000447582279 338559141 /nfs/dbraw/zinc/55/91/41/338559141.db2.gz YQNJQJAURPSNDW-FQEVSTJZSA-N 1 1 319.452 5.030 20 30 DKEDMO CC[C@@H](Nc1ccc([NH+]2CCCC2)cc1C)c1ccc(C#N)cc1 ZINC000447582281 338559128 /nfs/dbraw/zinc/55/91/28/338559128.db2.gz YQNJQJAURPSNDW-HXUWFJFHSA-N 1 1 319.452 5.030 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@H](C)c1cc(C)oc1C)c1ccc(F)c(F)c1 ZINC000447590335 338560085 /nfs/dbraw/zinc/56/00/85/338560085.db2.gz BUMAFBMDSBKSDZ-KZULUSFZSA-N 1 1 305.368 5.143 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1cc(C)oc1C)c1ccc(F)c(F)c1 ZINC000447590336 338559990 /nfs/dbraw/zinc/55/99/90/338559990.db2.gz BUMAFBMDSBKSDZ-SGTLLEGYSA-N 1 1 305.368 5.143 20 30 DKEDMO CC[N@@H+](Cc1ccc(C(F)F)cc1)[C@@H](C)c1ccc(C#N)cc1 ZINC000461393986 339062827 /nfs/dbraw/zinc/06/28/27/339062827.db2.gz DFLYLDKBLHPMQO-AWEZNQCLSA-N 1 1 314.379 5.079 20 30 DKEDMO CC[N@@H+](Cc1ccc(C(F)F)cc1)[C@H](C)c1ccc(C#N)cc1 ZINC000461393987 333104736 /nfs/dbraw/zinc/10/47/36/333104736.db2.gz DFLYLDKBLHPMQO-CQSZACIVSA-N 1 1 314.379 5.079 20 30 DKEDMO CC#CCC[N@H+]1CCC[C@@H]1c1nc(-c2ccccc2)c(C(C)C)o1 ZINC000462334669 339076021 /nfs/dbraw/zinc/07/60/21/339076021.db2.gz RQPBJOOUTKPPJO-GOSISDBHSA-N 1 1 322.452 5.015 20 30 DKEDMO CC#CCC[N@H+]1CCC[C@H]1c1nc(-c2ccccc2)c(C(C)C)o1 ZINC000462334671 339076025 /nfs/dbraw/zinc/07/60/25/339076025.db2.gz RQPBJOOUTKPPJO-SFHVURJKSA-N 1 1 322.452 5.015 20 30 DKEDMO C[C@@H](c1ccc2ccccc2c1)[N@@H+](CCCSCC#N)C1CC1 ZINC000466736411 339214978 /nfs/dbraw/zinc/21/49/78/339214978.db2.gz WEWVZXDSWFHUED-INIZCTEOSA-N 1 1 324.493 5.012 20 30 DKEDMO C[C@H](c1ccc2ccccc2c1)[N@@H+](CCCSCC#N)C1CC1 ZINC000466736412 339214992 /nfs/dbraw/zinc/21/49/92/339214992.db2.gz WEWVZXDSWFHUED-MRXNPFEDSA-N 1 1 324.493 5.012 20 30 DKEDMO C=CCC[C@@H]([NH2+][C@@H](C)c1csc(C(C)C)n1)c1ccccc1 ZINC000469802822 339301132 /nfs/dbraw/zinc/30/11/32/339301132.db2.gz VXJVJNWMHORYHO-DOTOQJQBSA-N 1 1 314.498 5.625 20 30 DKEDMO C=CCC[C@@H]([NH2+][C@H](C)c1csc(C(C)C)n1)c1ccccc1 ZINC000469802829 339301102 /nfs/dbraw/zinc/30/11/02/339301102.db2.gz VXJVJNWMHORYHO-NVXWUHKLSA-N 1 1 314.498 5.625 20 30 DKEDMO C=CCC[C@H]([NH2+][C@@H](C)c1csc(C(C)C)n1)c1ccccc1 ZINC000469802831 339301126 /nfs/dbraw/zinc/30/11/26/339301126.db2.gz VXJVJNWMHORYHO-RDJZCZTQSA-N 1 1 314.498 5.625 20 30 DKEDMO C=CCC[C@H]([NH2+][C@H](C)c1csc(C(C)C)n1)c1ccccc1 ZINC000469802833 339301156 /nfs/dbraw/zinc/30/11/56/339301156.db2.gz VXJVJNWMHORYHO-WBVHZDCISA-N 1 1 314.498 5.625 20 30 DKEDMO CC[N@@H+](Cc1cccc(C(F)F)c1)[C@@H](C)c1ccc(C#N)cc1 ZINC000470718091 339325920 /nfs/dbraw/zinc/32/59/20/339325920.db2.gz OIFWNRZVPBAADA-AWEZNQCLSA-N 1 1 314.379 5.079 20 30 DKEDMO CC[N@@H+](Cc1cccc(C(F)F)c1)[C@H](C)c1ccc(C#N)cc1 ZINC000470718092 339325854 /nfs/dbraw/zinc/32/58/54/339325854.db2.gz OIFWNRZVPBAADA-CQSZACIVSA-N 1 1 314.379 5.079 20 30 DKEDMO C=C(C)C[N@@H+]1CCC[C@H]1c1nc(-c2ccccc2)c(C(C)C)o1 ZINC000471175906 339339545 /nfs/dbraw/zinc/33/95/45/339339545.db2.gz IWHMHRORSLXXHR-KRWDZBQOSA-N 1 1 310.441 5.178 20 30 DKEDMO C=C(C)C[N@@H+]1CCC[C@@H]1c1nc(-c2ccccc2)c(C(C)C)o1 ZINC000471175907 339339523 /nfs/dbraw/zinc/33/95/23/339339523.db2.gz IWHMHRORSLXXHR-QGZVFWFLSA-N 1 1 310.441 5.178 20 30 DKEDMO CC(C)(C#N)CCC[N@H+]1Cc2ccccc2C[C@H]1c1ccccc1 ZINC000472227082 339366486 /nfs/dbraw/zinc/36/64/86/339366486.db2.gz UXSUWSWGOHDWBY-NRFANRHFSA-N 1 1 318.464 5.116 20 30 DKEDMO CC(C)(C#N)CCC[N@H+]1Cc2ccccc2C[C@@H]1c1ccccc1 ZINC000472227107 339366504 /nfs/dbraw/zinc/36/65/04/339366504.db2.gz UXSUWSWGOHDWBY-OAQYLSRUSA-N 1 1 318.464 5.116 20 30 DKEDMO CC(C)(C#N)CCC[N@@H+](Cc1c(F)cccc1F)C1CCCC1 ZINC000472238023 339367114 /nfs/dbraw/zinc/36/71/14/339367114.db2.gz FKOAPMOSRIDBRE-UHFFFAOYSA-N 1 1 320.427 5.039 20 30 DKEDMO C[N@@H+](CCCC(C)(C)C#N)Cc1ccccc1-c1ccccc1 ZINC000472248617 339367591 /nfs/dbraw/zinc/36/75/91/339367591.db2.gz FBEZZXDEGXHSEX-UHFFFAOYSA-N 1 1 306.453 5.115 20 30 DKEDMO Cc1ccccc1C1CC([N@@H+](CCCC(C)(C)C#N)C2CC2)C1 ZINC000472255119 339367895 /nfs/dbraw/zinc/36/78/95/339367895.db2.gz HMYJMXMRFRCYNV-UHFFFAOYSA-N 1 1 310.485 5.035 20 30 DKEDMO C[C@@H](c1ccc(Cl)cc1)[N@@H+](CCCC(C)(C)C#N)C1CC1 ZINC000472425402 339371755 /nfs/dbraw/zinc/37/17/55/339371755.db2.gz NAXYYVMSAUWMJP-AWEZNQCLSA-N 1 1 304.865 5.195 20 30 DKEDMO C[C@H](c1ccc(Cl)cc1)[N@@H+](CCCC(C)(C)C#N)C1CC1 ZINC000472425403 339371768 /nfs/dbraw/zinc/37/17/68/339371768.db2.gz NAXYYVMSAUWMJP-CQSZACIVSA-N 1 1 304.865 5.195 20 30 DKEDMO CC(C)(C#N)CCC[N@@H+](Cc1ccc(F)cc1F)C1CCCC1 ZINC000472427824 339371707 /nfs/dbraw/zinc/37/17/07/339371707.db2.gz DDYSSJLOYDEDCH-UHFFFAOYSA-N 1 1 320.427 5.039 20 30 DKEDMO CC[N@@H+](CCCC(C)(C)C#N)Cc1ccc(Cl)c(Cl)c1 ZINC000472436917 339371802 /nfs/dbraw/zinc/37/18/02/339371802.db2.gz JWOWFGXUBBOHHM-UHFFFAOYSA-N 1 1 313.272 5.145 20 30 DKEDMO C[C@H](c1ccc(C(F)(F)F)cc1)[N@@H+](C)CCCC(C)(C)C#N ZINC000472437006 339371858 /nfs/dbraw/zinc/37/18/58/339371858.db2.gz BBAGRUMSQGZJAK-CYBMUJFWSA-N 1 1 312.379 5.028 20 30 DKEDMO C[C@@H](c1ccc(C(F)(F)F)cc1)[N@@H+](C)CCCC(C)(C)C#N ZINC000472437007 339371951 /nfs/dbraw/zinc/37/19/51/339371951.db2.gz BBAGRUMSQGZJAK-ZDUSSCGKSA-N 1 1 312.379 5.028 20 30 DKEDMO C[C@H](c1ccc(Cl)c(Cl)c1)[N@@H+](C)CCCC(C)(C)C#N ZINC000472439434 339371920 /nfs/dbraw/zinc/37/19/20/339371920.db2.gz LXILAMYSAXLCSF-GFCCVEGCSA-N 1 1 313.272 5.316 20 30 DKEDMO C[C@@H](c1ccc(Cl)c(Cl)c1)[N@@H+](C)CCCC(C)(C)C#N ZINC000472439435 339371847 /nfs/dbraw/zinc/37/18/47/339371847.db2.gz LXILAMYSAXLCSF-LBPRGKRZSA-N 1 1 313.272 5.316 20 30 DKEDMO C[C@H](c1cccc(C(F)(F)F)c1)[N@@H+](C)CCCC(C)(C)C#N ZINC000472443003 339371822 /nfs/dbraw/zinc/37/18/22/339371822.db2.gz GCZZMGPNGGXCKZ-CYBMUJFWSA-N 1 1 312.379 5.028 20 30 DKEDMO C[C@@H](c1cccc(C(F)(F)F)c1)[N@@H+](C)CCCC(C)(C)C#N ZINC000472443004 339371887 /nfs/dbraw/zinc/37/18/87/339371887.db2.gz GCZZMGPNGGXCKZ-ZDUSSCGKSA-N 1 1 312.379 5.028 20 30 DKEDMO CC(C)(C#N)CCC[N@H+]1CCC[C@H]1c1cccc2ccccc21 ZINC000472444287 339372005 /nfs/dbraw/zinc/37/20/05/339372005.db2.gz QECCNDNQTBPISH-FQEVSTJZSA-N 1 1 306.453 5.307 20 30 DKEDMO CC(C)(C#N)CCC[N@H+]1CCC[C@@H]1c1cccc2ccccc21 ZINC000472444288 339372067 /nfs/dbraw/zinc/37/20/67/339372067.db2.gz QECCNDNQTBPISH-HXUWFJFHSA-N 1 1 306.453 5.307 20 30 DKEDMO C[C@@H](c1ccccc1Cl)[N@@H+](CCCC(C)(C)C#N)C1CC1 ZINC000472444943 339371964 /nfs/dbraw/zinc/37/19/64/339371964.db2.gz UEJVJDCUFZOVQY-AWEZNQCLSA-N 1 1 304.865 5.195 20 30 DKEDMO C[C@H](c1ccccc1Cl)[N@@H+](CCCC(C)(C)C#N)C1CC1 ZINC000472444944 339371633 /nfs/dbraw/zinc/37/16/33/339371633.db2.gz UEJVJDCUFZOVQY-CQSZACIVSA-N 1 1 304.865 5.195 20 30 DKEDMO C[C@H](c1ccc(Cl)cc1Cl)[N@@H+](C)CCCC(C)(C)C#N ZINC000472446240 339372080 /nfs/dbraw/zinc/37/20/80/339372080.db2.gz JAVLMPGUOWMPFY-GFCCVEGCSA-N 1 1 313.272 5.316 20 30 DKEDMO C[C@@H](c1ccc(Cl)cc1Cl)[N@@H+](C)CCCC(C)(C)C#N ZINC000472446241 339372034 /nfs/dbraw/zinc/37/20/34/339372034.db2.gz JAVLMPGUOWMPFY-LBPRGKRZSA-N 1 1 313.272 5.316 20 30 DKEDMO CC(C)(C#N)CCC[N@@H+](Cc1ccc2ccccc2c1)C1CC1 ZINC000472447892 339371991 /nfs/dbraw/zinc/37/19/91/339371991.db2.gz FTSQUIRUCHOALW-UHFFFAOYSA-N 1 1 306.453 5.134 20 30 DKEDMO C=C1CC[NH+]([C@@H](C)c2nc(C)c(-c3ccc(Cl)cc3)o2)CC1 ZINC000477302970 339492078 /nfs/dbraw/zinc/49/20/78/339492078.db2.gz OFVBOODPZARMKP-AWEZNQCLSA-N 1 1 316.832 5.016 20 30 DKEDMO C=C(C)[C@H]([NH2+]Cc1ccc([C@H]2C[C@@H]2C)o1)c1ccc(F)c(F)c1 ZINC000479416421 339533994 /nfs/dbraw/zinc/53/39/94/339533994.db2.gz YMBSLPSSLREDFD-ODYMNIRHSA-N 1 1 317.379 5.088 20 30 DKEDMO C=C(C)[C@H]([NH2+]Cc1ccc([C@@H]2C[C@H]2C)o1)c1ccc(F)c(F)c1 ZINC000479416424 339533945 /nfs/dbraw/zinc/53/39/45/339533945.db2.gz YMBSLPSSLREDFD-PEELUZDISA-N 1 1 317.379 5.088 20 30 DKEDMO C=C(C)[C@H]([NH2+]Cc1ccc([C@H]2C[C@H]2C)o1)c1ccc(F)c(F)c1 ZINC000479416428 339533991 /nfs/dbraw/zinc/53/39/91/339533991.db2.gz YMBSLPSSLREDFD-YFROIQMUSA-N 1 1 317.379 5.088 20 30 DKEDMO C=C(C)[C@H]([NH2+]Cc1ccc(Cl)s1)c1ccc(F)c(F)c1 ZINC000479427440 339534495 /nfs/dbraw/zinc/53/44/95/339534495.db2.gz YJXRIJIRVZYENL-HNNXBMFYSA-N 1 1 313.800 5.087 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@@H](C)c1cc(F)cc(F)c1)c1ccc(F)c(F)c1 ZINC000480669782 339582473 /nfs/dbraw/zinc/58/24/73/339582473.db2.gz WCKXPSWRNHCTRV-BBATYDOGSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1cc(F)cc(F)c1)c1ccc(F)c(F)c1 ZINC000480669783 339582604 /nfs/dbraw/zinc/58/26/04/339582604.db2.gz WCKXPSWRNHCTRV-VOJFVSQTSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@H](C)c1ccc(F)cc1F)c1ccc(F)c(F)c1 ZINC000480669933 339582475 /nfs/dbraw/zinc/58/24/75/339582475.db2.gz OINUTAAVWDMJJG-ADLMAVQZSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@@H](C)c1ccc(F)cc1F)c1ccc(F)c(F)c1 ZINC000480669935 339582591 /nfs/dbraw/zinc/58/25/91/339582591.db2.gz OINUTAAVWDMJJG-BBATYDOGSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1ccc(F)cc1F)c1ccc(F)c(F)c1 ZINC000480669937 339582519 /nfs/dbraw/zinc/58/25/19/339582519.db2.gz OINUTAAVWDMJJG-VOJFVSQTSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@H](C)c1ccc(F)cc1F)c1ccc(F)c(F)c1 ZINC000480669940 339582597 /nfs/dbraw/zinc/58/25/97/339582597.db2.gz OINUTAAVWDMJJG-ZMZPIMSZSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 ZINC000480676056 339582774 /nfs/dbraw/zinc/58/27/74/339582774.db2.gz ASFVMZGJYMWSHL-VOJFVSQTSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@H](C)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 ZINC000480676058 339582837 /nfs/dbraw/zinc/58/28/37/339582837.db2.gz ASFVMZGJYMWSHL-ZMZPIMSZSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1cccc(F)c1F)c1ccc(F)c(F)c1 ZINC000480680809 339583194 /nfs/dbraw/zinc/58/31/94/339583194.db2.gz LOXVXOJBFRKJFL-VOJFVSQTSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@H](C)c1cccc(F)c1F)c1ccc(F)c(F)c1 ZINC000480680810 339583162 /nfs/dbraw/zinc/58/31/62/339583162.db2.gz LOXVXOJBFRKJFL-ZMZPIMSZSA-N 1 1 323.333 5.211 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1ccccc1F)c1ccc(F)c(F)c1 ZINC000480684642 339583263 /nfs/dbraw/zinc/58/32/63/339583263.db2.gz ULTMXAJULPXDIR-SGTLLEGYSA-N 1 1 305.343 5.072 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@@H](C)c1ccc(CC)o1)c1ccc(F)c(F)c1 ZINC000480691475 339583391 /nfs/dbraw/zinc/58/33/91/339583391.db2.gz BVKLICGZAMZAIZ-KPZWWZAWSA-N 1 1 305.368 5.088 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@H](C)c1ccc(CC)o1)c1ccc(F)c(F)c1 ZINC000480691476 339583411 /nfs/dbraw/zinc/58/34/11/339583411.db2.gz BVKLICGZAMZAIZ-KZULUSFZSA-N 1 1 305.368 5.088 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@H](C)c1ccc(CC)o1)c1ccc(F)c(F)c1 ZINC000480691478 339583542 /nfs/dbraw/zinc/58/35/42/339583542.db2.gz BVKLICGZAMZAIZ-XIKOKIGWSA-N 1 1 305.368 5.088 20 30 DKEDMO Cc1c2ccccc2oc1[C@H](C)[NH2+]Cc1ccc(Cl)cc1C#N ZINC000481073073 339594983 /nfs/dbraw/zinc/59/49/83/339594983.db2.gz OPJOYFFRZCAFQN-ZDUSSCGKSA-N 1 1 324.811 5.117 20 30 DKEDMO C=C(C)[C@@H]([NH2+]Cc1cc(Cl)cs1)c1ccc(F)c(F)c1 ZINC000487567156 339757679 /nfs/dbraw/zinc/75/76/79/339757679.db2.gz COZOKMWDCPQVHK-OAHLLOKOSA-N 1 1 313.800 5.087 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@@H](C)c1cc(C)c(C)o1)c1ccc(F)c(F)c1 ZINC000502433308 340103401 /nfs/dbraw/zinc/10/34/01/340103401.db2.gz VNTWZZUFVUOADL-KPZWWZAWSA-N 1 1 305.368 5.143 20 30 DKEDMO C=C(C)[C@@H]([NH2+][C@H](C)c1cc(C)c(C)o1)c1ccc(F)c(F)c1 ZINC000502433310 340103313 /nfs/dbraw/zinc/10/33/13/340103313.db2.gz VNTWZZUFVUOADL-KZULUSFZSA-N 1 1 305.368 5.143 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@@H](C)c1cc(C)c(C)o1)c1ccc(F)c(F)c1 ZINC000502433312 340103416 /nfs/dbraw/zinc/10/34/16/340103416.db2.gz VNTWZZUFVUOADL-SGTLLEGYSA-N 1 1 305.368 5.143 20 30 DKEDMO C=C(C)[C@H]([NH2+][C@H](C)c1cc(C)c(C)o1)c1ccc(F)c(F)c1 ZINC000502433314 340103335 /nfs/dbraw/zinc/10/33/35/340103335.db2.gz VNTWZZUFVUOADL-XIKOKIGWSA-N 1 1 305.368 5.143 20 30 DKEDMO C[C@H](c1ccc(Cl)c(Cl)c1)[N@@H+](C)CC(C)(C)CCC#N ZINC000507668535 340227871 /nfs/dbraw/zinc/22/78/71/340227871.db2.gz JBFBQCZRKDYJRW-GFCCVEGCSA-N 1 1 313.272 5.316 20 30 DKEDMO C[C@@H](c1ccc(Cl)c(Cl)c1)[N@@H+](C)CC(C)(C)CCC#N ZINC000507668538 340227816 /nfs/dbraw/zinc/22/78/16/340227816.db2.gz JBFBQCZRKDYJRW-LBPRGKRZSA-N 1 1 313.272 5.316 20 30 DKEDMO C[N@@H+](Cc1ccccc1-c1ccccc1)CC(C)(C)CCC#N ZINC000510516695 340301629 /nfs/dbraw/zinc/30/16/29/340301629.db2.gz DRPNHWVMHKSKIT-UHFFFAOYSA-N 1 1 306.453 5.115 20 30 DKEDMO CC(C)(C#N)CCC[N@H+](Cc1ccc(F)cc1Cl)CC1CC1 ZINC000511068143 340319987 /nfs/dbraw/zinc/31/99/87/340319987.db2.gz YWQAXXBLFMFNTJ-UHFFFAOYSA-N 1 1 322.855 5.021 20 30 DKEDMO CC(C)(CCC#N)C[N@H+]1CCC[C@H]1c1cccc2ccccc21 ZINC000511759391 340337482 /nfs/dbraw/zinc/33/74/82/340337482.db2.gz UGYDPNYZMIHZSM-FQEVSTJZSA-N 1 1 306.453 5.307 20 30 DKEDMO CC(C)(CCC#N)C[N@H+]1CCC[C@@H]1c1cccc2ccccc21 ZINC000511759396 340337526 /nfs/dbraw/zinc/33/75/26/340337526.db2.gz UGYDPNYZMIHZSM-HXUWFJFHSA-N 1 1 306.453 5.307 20 30 DKEDMO C[C@@H](c1ccc2ccccc2c1)[N@@H+](Cc1ccc(C#N)o1)C1CC1 ZINC000511776490 340338111 /nfs/dbraw/zinc/33/81/11/340338111.db2.gz LDJAOMHIPNMHGG-HNNXBMFYSA-N 1 1 316.404 5.030 20 30 DKEDMO C[C@H](c1ccc2ccccc2c1)[N@@H+](Cc1ccc(C#N)o1)C1CC1 ZINC000511776491 340338096 /nfs/dbraw/zinc/33/80/96/340338096.db2.gz LDJAOMHIPNMHGG-OAHLLOKOSA-N 1 1 316.404 5.030 20 30 DKEDMO C=CCC[C@@H]([NH2+]Cc1cc(Cl)sc1Cl)c1ccco1 ZINC000513690998 340419726 /nfs/dbraw/zinc/41/97/26/340419726.db2.gz PNKFAQUBYVJOLW-LLVKDONJSA-N 1 1 316.253 5.445 20 30 DKEDMO CC[C@@H]([NH2+][C@@H](C)c1c(F)cccc1Cl)c1ccc(C#N)cc1 ZINC000517278345 340467329 /nfs/dbraw/zinc/46/73/29/340467329.db2.gz KYBMWQDXSOIGFN-YVEFUNNKSA-N 1 1 316.807 5.153 20 30 DKEDMO Cc1c2ccccc2oc1[C@H]([NH2+]Cc1ccccc1C#N)C(C)C ZINC000538159193 331737876 /nfs/dbraw/zinc/73/78/76/331737876.db2.gz DXEUFQYPZPMVNG-HXUWFJFHSA-N 1 1 318.420 5.100 20 30 DKEDMO C=CCC[C@H]([NH2+]Cc1cc(-c2cccs2)on1)c1ccccc1 ZINC000540458272 340932039 /nfs/dbraw/zinc/93/20/39/340932039.db2.gz MMPRUDOXZGWRMY-KRWDZBQOSA-N 1 1 324.449 5.200 20 30 DKEDMO CC(C)(C#N)CC[N@H+]1CCCC[C@H]1c1cccc(C(F)(F)F)c1 ZINC000545267919 341118295 /nfs/dbraw/zinc/11/82/95/341118295.db2.gz KHPZCKYWULENQW-INIZCTEOSA-N 1 1 324.390 5.172 20 30 DKEDMO CC(C)(C#N)CC[N@H+]1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000545267920 341118335 /nfs/dbraw/zinc/11/83/35/341118335.db2.gz KHPZCKYWULENQW-MRXNPFEDSA-N 1 1 324.390 5.172 20 30 DKEDMO CC(C)(C#N)CCCC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](c1ccccc1)C2 ZINC000548928216 341281344 /nfs/dbraw/zinc/28/13/44/341281344.db2.gz TYAOGVAOAIAGQW-ACDBMABISA-N 1 1 310.485 5.117 20 30 DKEDMO C[C@H](c1ccc(Cl)c(Cl)c1)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000551353665 341339328 /nfs/dbraw/zinc/33/93/28/341339328.db2.gz KUYVZVNKRYHAIB-GFCCVEGCSA-N 1 1 319.235 5.058 20 30 DKEDMO C[C@@H](c1ccc(Cl)c(Cl)c1)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000551353668 341339292 /nfs/dbraw/zinc/33/92/92/341339292.db2.gz KUYVZVNKRYHAIB-LBPRGKRZSA-N 1 1 319.235 5.058 20 30 DKEDMO C=CCC[C@H]([NH2+]Cc1cc(F)c(Cl)cc1F)c1ccco1 ZINC000560536256 332354490 /nfs/dbraw/zinc/35/44/90/332354490.db2.gz NLRCHIORWQMPNQ-HNNXBMFYSA-N 1 1 311.759 5.008 20 30 DKEDMO C=CCC[C@@H]([NH2+]Cc1cc(F)c(Cl)cc1F)c1ccco1 ZINC000560536263 332354375 /nfs/dbraw/zinc/35/43/75/332354375.db2.gz NLRCHIORWQMPNQ-OAHLLOKOSA-N 1 1 311.759 5.008 20 30 DKEDMO C=C(C)[C@H]([NH2+]Cc1sccc1Cl)c1ccc(F)c(F)c1 ZINC000584279556 332204651 /nfs/dbraw/zinc/20/46/51/332204651.db2.gz PCAPLQUYXJXULU-HNNXBMFYSA-N 1 1 313.800 5.087 20 30 DKEDMO C=C(C)[C@@H]([NH2+]Cc1sccc1Cl)c1ccc(F)c(F)c1 ZINC000584279557 332204612 /nfs/dbraw/zinc/20/46/12/332204612.db2.gz PCAPLQUYXJXULU-OAHLLOKOSA-N 1 1 313.800 5.087 20 30 DKEDMO