smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCC([NH2+][C@H](C)c2cc(C)sc2C)CC1 ZINC000037315074 173116956 /nfs/dbraw/zinc/11/69/56/173116956.db2.gz LAIPQTPKHHGWPT-CYBMUJFWSA-N 2 2 276.449 3.113 10 30 CGEELP CC(C)(CCC#N)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000092812998 392232327 /nfs/dbraw/zinc/23/23/27/392232327.db2.gz KCPLEOBVWJLUKO-HNNXBMFYSA-N 2 2 286.423 3.145 10 30 CGEELP CC(C)(CCC#N)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000092812998 392232332 /nfs/dbraw/zinc/23/23/32/392232332.db2.gz KCPLEOBVWJLUKO-HNNXBMFYSA-N 2 2 286.423 3.145 10 30 CGEELP Cc1cc(NC[C@@H](C(C)C)[NH+]2CCCC2)c(C#N)c(C)[nH+]1 ZINC000301774997 392597815 /nfs/dbraw/zinc/59/78/15/392597815.db2.gz KYRDRSHQFHSXIF-KRWDZBQOSA-N 2 2 286.423 3.102 10 30 CGEELP C[C@H](c1ccc(C#N)cc1)[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000118397690 299623429 /nfs/dbraw/zinc/62/34/29/299623429.db2.gz FESZOODINOVSSV-OAHLLOKOSA-N 2 2 283.419 3.179 10 30 CGEELP Cc1cc(NC[C@H](C)[N@@H+]2CCC[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797311 201204744 /nfs/dbraw/zinc/20/47/44/201204744.db2.gz UHZBFASIXLKRNY-OCCSQVGLSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1cc(NC[C@H](C)[N@H+]2CCC[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797311 201204747 /nfs/dbraw/zinc/20/47/47/201204747.db2.gz UHZBFASIXLKRNY-OCCSQVGLSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1C ZINC000186251320 392780648 /nfs/dbraw/zinc/78/06/48/392780648.db2.gz UKBCKWYVCIIQNC-GOSISDBHSA-N 2 2 294.402 3.036 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1ccc(C#N)cc1C ZINC000186251320 392780652 /nfs/dbraw/zinc/78/06/52/392780652.db2.gz UKBCKWYVCIIQNC-GOSISDBHSA-N 2 2 294.402 3.036 10 30 CGEELP Cc1cc(NCCC[N@H+]2CCCC[C@@H]2C)c(C#N)c(C)[nH+]1 ZINC000156549262 525266755 /nfs/dbraw/zinc/26/67/55/525266755.db2.gz NEHDTCWJFANUBX-AWEZNQCLSA-N 2 2 286.423 3.247 10 30 CGEELP Cc1cc(NCCC[N@@H+]2CCCC[C@@H]2C)c(C#N)c(C)[nH+]1 ZINC000156549262 525266760 /nfs/dbraw/zinc/26/67/60/525266760.db2.gz NEHDTCWJFANUBX-AWEZNQCLSA-N 2 2 286.423 3.247 10 30 CGEELP Cc1cc(NC[C@@H](C)[N@@H+]2CCC[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797307 201205067 /nfs/dbraw/zinc/20/50/67/201205067.db2.gz UHZBFASIXLKRNY-GXTWGEPZSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1cc(NC[C@@H](C)[N@H+]2CCC[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797307 201205068 /nfs/dbraw/zinc/20/50/68/201205068.db2.gz UHZBFASIXLKRNY-GXTWGEPZSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1[C@H](C)c1ccc(C#N)cc1 ZINC000246997523 377136857 /nfs/dbraw/zinc/13/68/57/377136857.db2.gz KMSGWRWYKRPQSE-RDTXWAMCSA-N 2 2 294.402 3.289 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1[C@H](C)c1ccc(C#N)cc1 ZINC000246997523 377136870 /nfs/dbraw/zinc/13/68/70/377136870.db2.gz KMSGWRWYKRPQSE-RDTXWAMCSA-N 2 2 294.402 3.289 10 30 CGEELP Cc1cc(NCCC[N@H+]2CCC[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301805115 201207513 /nfs/dbraw/zinc/20/75/13/201207513.db2.gz XMEZQIBDZBXHEY-ZDUSSCGKSA-N 2 2 286.423 3.104 10 30 CGEELP Cc1cc(NCCC[N@@H+]2CCC[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301805115 201207516 /nfs/dbraw/zinc/20/75/16/201207516.db2.gz XMEZQIBDZBXHEY-ZDUSSCGKSA-N 2 2 286.423 3.104 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000336656145 335109962 /nfs/dbraw/zinc/10/99/62/335109962.db2.gz KZYYGUKHQNJFPX-DSLXNQLJSA-N 2 2 297.446 3.179 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000336656145 335109963 /nfs/dbraw/zinc/10/99/63/335109963.db2.gz KZYYGUKHQNJFPX-DSLXNQLJSA-N 2 2 297.446 3.179 10 30 CGEELP CCC(CC)[C@@H](CNc1cc(C)[nH+]c(C)c1C#N)[NH+](C)C ZINC000301781676 201194215 /nfs/dbraw/zinc/19/42/15/201194215.db2.gz NHJQYNQKDSETNE-QGZVFWFLSA-N 2 2 288.439 3.348 10 30 CGEELP Cc1cc(NC[C@H](C(C)C)[NH+]2CCCC2)c(C#N)c(C)[nH+]1 ZINC000301774998 201187898 /nfs/dbraw/zinc/18/78/98/201187898.db2.gz KYRDRSHQFHSXIF-QGZVFWFLSA-N 2 2 286.423 3.102 10 30 CGEELP CC[C@@H](CC#N)[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000361441004 381748907 /nfs/dbraw/zinc/74/89/07/381748907.db2.gz RZNDTNBTNLKFRV-QBUWPKIASA-N 2 2 297.446 3.464 10 30 CGEELP CC[C@@H](CC#N)[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000361441004 381748914 /nfs/dbraw/zinc/74/89/14/381748914.db2.gz RZNDTNBTNLKFRV-QBUWPKIASA-N 2 2 297.446 3.464 10 30 CGEELP CC(C)(CCC#N)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000092812997 392232405 /nfs/dbraw/zinc/23/24/05/392232405.db2.gz KCPLEOBVWJLUKO-OAHLLOKOSA-N 2 2 286.423 3.145 10 30 CGEELP CC(C)(CCC#N)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000092812997 392232411 /nfs/dbraw/zinc/23/24/11/392232411.db2.gz KCPLEOBVWJLUKO-OAHLLOKOSA-N 2 2 286.423 3.145 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@@H](c2cccs2)C(C)C)CC1 ZINC000037302619 173108456 /nfs/dbraw/zinc/10/84/56/173108456.db2.gz YQTQSEOHTCHCIL-MRXNPFEDSA-N 2 2 276.449 3.132 10 30 CGEELP Cc1cc(NCC[NH+](C(C)C)C(C)C)c(C#N)c(C)[nH+]1 ZINC000157494261 525269679 /nfs/dbraw/zinc/26/96/79/525269679.db2.gz IFDGPHWTDAMOOS-UHFFFAOYSA-N 2 2 274.412 3.101 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](CCCC(C)(C)C#N)C1 ZINC000174851135 329163942 /nfs/dbraw/zinc/16/39/42/329163942.db2.gz OJPXKWOBWZHTGZ-HNNXBMFYSA-N 2 2 288.439 3.412 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](CCCC(C)(C)C#N)C1 ZINC000174851135 329163943 /nfs/dbraw/zinc/16/39/43/329163943.db2.gz OJPXKWOBWZHTGZ-HNNXBMFYSA-N 2 2 288.439 3.412 10 30 CGEELP N#C[C@@H]1CCCC[C@H]1[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000309539125 346469589 /nfs/dbraw/zinc/46/95/89/346469589.db2.gz KGMIJMIKOGTRDO-PKOBYXMFSA-N 2 2 297.446 3.323 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000336656159 335109843 /nfs/dbraw/zinc/10/98/43/335109843.db2.gz KZYYGUKHQNJFPX-WZGPROSRSA-N 2 2 297.446 3.179 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000336656159 335109845 /nfs/dbraw/zinc/10/98/45/335109845.db2.gz KZYYGUKHQNJFPX-WZGPROSRSA-N 2 2 297.446 3.179 10 30 CGEELP CC(C)[C@H](C)[NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000181412188 189296293 /nfs/dbraw/zinc/29/62/93/189296293.db2.gz FZWRRDMQYAWORC-HNNXBMFYSA-N 2 2 285.435 3.157 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1[C@H](C)c1ccc(C#N)cc1 ZINC000246997516 377137225 /nfs/dbraw/zinc/13/72/25/377137225.db2.gz KMSGWRWYKRPQSE-KDOFPFPSSA-N 2 2 294.402 3.289 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1[C@H](C)c1ccc(C#N)cc1 ZINC000246997516 377137232 /nfs/dbraw/zinc/13/72/32/377137232.db2.gz KMSGWRWYKRPQSE-KDOFPFPSSA-N 2 2 294.402 3.289 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000171613275 372796074 /nfs/dbraw/zinc/79/60/74/372796074.db2.gz LRHWHNKAPZGEAP-QGZVFWFLSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000171613275 372796081 /nfs/dbraw/zinc/79/60/81/372796081.db2.gz LRHWHNKAPZGEAP-QGZVFWFLSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000171613469 372796218 /nfs/dbraw/zinc/79/62/18/372796218.db2.gz HBELICOODZNNHJ-QGZVFWFLSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000171613469 372796223 /nfs/dbraw/zinc/79/62/23/372796223.db2.gz HBELICOODZNNHJ-QGZVFWFLSA-N 2 2 294.402 3.154 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@@H](C)c2ccc(Cl)cc2)CC1 ZINC000037218057 173035880 /nfs/dbraw/zinc/03/58/80/173035880.db2.gz WGOKRHTWXZEFSZ-ZDUSSCGKSA-N 2 2 276.811 3.088 10 30 CGEELP N#C[C@H]1CCCC[C@@H]1[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000309539123 346469311 /nfs/dbraw/zinc/46/93/11/346469311.db2.gz KGMIJMIKOGTRDO-MJGOQNOKSA-N 2 2 297.446 3.323 10 30 CGEELP N#CC1(C[NH2+]C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)CC1 ZINC000619535010 349257925 /nfs/dbraw/zinc/25/79/25/349257925.db2.gz WQCCIAMDIKZFOF-AYHJJNSGSA-N 2 2 295.430 3.075 10 30 CGEELP N#CC1(C[NH2+]C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)CC1 ZINC000619535010 349257927 /nfs/dbraw/zinc/25/79/27/349257927.db2.gz WQCCIAMDIKZFOF-AYHJJNSGSA-N 2 2 295.430 3.075 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1[C@@H](C)c1ccc(C#N)cc1 ZINC000178336304 189108378 /nfs/dbraw/zinc/10/83/78/189108378.db2.gz KMSGWRWYKRPQSE-KBXCAEBGSA-N 2 2 294.402 3.289 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1[C@@H](C)c1ccc(C#N)cc1 ZINC000178336304 189108379 /nfs/dbraw/zinc/10/83/79/189108379.db2.gz KMSGWRWYKRPQSE-KBXCAEBGSA-N 2 2 294.402 3.289 10 30 CGEELP C=CCCC[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195257804 376094207 /nfs/dbraw/zinc/09/42/07/376094207.db2.gz AQABOIJFVJVNML-HNNXBMFYSA-N 2 2 293.480 3.171 10 30 CGEELP C=CCCC[NH+]1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000195257804 376094211 /nfs/dbraw/zinc/09/42/11/376094211.db2.gz AQABOIJFVJVNML-HNNXBMFYSA-N 2 2 293.480 3.171 10 30 CGEELP C=CCCC[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195257804 376094217 /nfs/dbraw/zinc/09/42/17/376094217.db2.gz AQABOIJFVJVNML-HNNXBMFYSA-N 2 2 293.480 3.171 10 30 CGEELP C=CCCC[N@@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195257804 376094221 /nfs/dbraw/zinc/09/42/21/376094221.db2.gz AQABOIJFVJVNML-HNNXBMFYSA-N 2 2 293.480 3.171 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@@H]2C#N)CC[N@@H+]1Cc1ccccc1 ZINC000350358581 379539897 /nfs/dbraw/zinc/53/98/97/379539897.db2.gz QUZNUCQRXAENFQ-OWYHZJEWSA-N 2 2 297.446 3.321 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@@H]2C#N)CC[N@H+]1Cc1ccccc1 ZINC000350358581 379539902 /nfs/dbraw/zinc/53/99/02/379539902.db2.gz QUZNUCQRXAENFQ-OWYHZJEWSA-N 2 2 297.446 3.321 10 30 CGEELP C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1 ZINC000027084680 368868048 /nfs/dbraw/zinc/86/80/48/368868048.db2.gz IUIJYJKVSKZMGO-UHFFFAOYSA-N 2 2 266.388 3.476 10 30 CGEELP N#C[C@@H]1CCCC[C@@H]1[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000309539118 346469260 /nfs/dbraw/zinc/46/92/60/346469260.db2.gz KGMIJMIKOGTRDO-HKUYNNGSSA-N 2 2 297.446 3.323 10 30 CGEELP C=CCCCCC[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000193371483 375869471 /nfs/dbraw/zinc/86/94/71/375869471.db2.gz JKYXAIVGNNGLAL-MRXNPFEDSA-N 2 2 261.413 3.402 10 30 CGEELP C=CCCCCC[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000193371483 375869476 /nfs/dbraw/zinc/86/94/76/375869476.db2.gz JKYXAIVGNNGLAL-MRXNPFEDSA-N 2 2 261.413 3.402 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000171613284 372796190 /nfs/dbraw/zinc/79/61/90/372796190.db2.gz LRHWHNKAPZGEAP-KRWDZBQOSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000171613284 372796195 /nfs/dbraw/zinc/79/61/95/372796195.db2.gz LRHWHNKAPZGEAP-KRWDZBQOSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000171613476 372795880 /nfs/dbraw/zinc/79/58/80/372795880.db2.gz HBELICOODZNNHJ-KRWDZBQOSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000171613476 372795889 /nfs/dbraw/zinc/79/58/89/372795889.db2.gz HBELICOODZNNHJ-KRWDZBQOSA-N 2 2 294.402 3.154 10 30 CGEELP Cc1cc(NC[C@H](C)[N@@H+]2CCC[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797309 201203941 /nfs/dbraw/zinc/20/39/41/201203941.db2.gz UHZBFASIXLKRNY-JSGCOSHPSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1cc(NC[C@H](C)[N@H+]2CCC[C@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797309 201203944 /nfs/dbraw/zinc/20/39/44/201203944.db2.gz UHZBFASIXLKRNY-JSGCOSHPSA-N 2 2 286.423 3.102 10 30 CGEELP CC[C@H](CC#N)[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000361441001 381747672 /nfs/dbraw/zinc/74/76/72/381747672.db2.gz RZNDTNBTNLKFRV-MVCQKVDPSA-N 2 2 297.446 3.464 10 30 CGEELP CC[C@H](CC#N)[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000361441001 381747679 /nfs/dbraw/zinc/74/76/79/381747679.db2.gz RZNDTNBTNLKFRV-MVCQKVDPSA-N 2 2 297.446 3.464 10 30 CGEELP CCCC[NH+]1CCC(Nc2cc(C)[nH+]c(C)c2C#N)CC1 ZINC000301769437 201185713 /nfs/dbraw/zinc/18/57/13/201185713.db2.gz IMNQMGULRXIGTA-UHFFFAOYSA-N 2 2 286.423 3.247 10 30 CGEELP Cc1cc(NCCC[NH2+]C2CCCCC2)c(C#N)c(C)[nH+]1 ZINC000301756475 201179931 /nfs/dbraw/zinc/17/99/31/201179931.db2.gz DQSVHNUCTSKXDK-UHFFFAOYSA-N 2 2 286.423 3.294 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](CC(C)(C)CCC#N)C1 ZINC000122964058 370908671 /nfs/dbraw/zinc/90/86/71/370908671.db2.gz ZMCQOFLTSRMKHP-OAHLLOKOSA-N 2 2 288.439 3.412 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](CC(C)(C)CCC#N)C1 ZINC000122964058 370908672 /nfs/dbraw/zinc/90/86/72/370908672.db2.gz ZMCQOFLTSRMKHP-OAHLLOKOSA-N 2 2 288.439 3.412 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@@H]2C#N)CC[N@@H+]1Cc1ccccc1 ZINC000350358578 379541105 /nfs/dbraw/zinc/54/11/05/379541105.db2.gz QUZNUCQRXAENFQ-NXWXRZEISA-N 2 2 297.446 3.321 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@@H]2C#N)CC[N@H+]1Cc1ccccc1 ZINC000350358578 379541118 /nfs/dbraw/zinc/54/11/18/379541118.db2.gz QUZNUCQRXAENFQ-NXWXRZEISA-N 2 2 297.446 3.321 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1[C@@H](C)c1cccc(C#N)c1 ZINC000189916317 375458690 /nfs/dbraw/zinc/45/86/90/375458690.db2.gz OFOIFPGGWVAUCC-KSSFIOAISA-N 2 2 294.402 3.289 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1[C@@H](C)c1cccc(C#N)c1 ZINC000189916317 375458693 /nfs/dbraw/zinc/45/86/93/375458693.db2.gz OFOIFPGGWVAUCC-KSSFIOAISA-N 2 2 294.402 3.289 10 30 CGEELP C=CCCC[NH+]1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195257821 376093620 /nfs/dbraw/zinc/09/36/20/376093620.db2.gz AQABOIJFVJVNML-OAHLLOKOSA-N 2 2 293.480 3.171 10 30 CGEELP C=CCCC[NH+]1CC[C@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000195257821 376093629 /nfs/dbraw/zinc/09/36/29/376093629.db2.gz AQABOIJFVJVNML-OAHLLOKOSA-N 2 2 293.480 3.171 10 30 CGEELP C=CCCC[N@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195257821 376093637 /nfs/dbraw/zinc/09/36/37/376093637.db2.gz AQABOIJFVJVNML-OAHLLOKOSA-N 2 2 293.480 3.171 10 30 CGEELP C=CCCC[N@@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195257821 376093646 /nfs/dbraw/zinc/09/36/46/376093646.db2.gz AQABOIJFVJVNML-OAHLLOKOSA-N 2 2 293.480 3.171 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1[C@@H](C)c1ccc(C#N)cc1 ZINC000178336290 189108226 /nfs/dbraw/zinc/10/82/26/189108226.db2.gz KMSGWRWYKRPQSE-KSSFIOAISA-N 2 2 294.402 3.289 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1[C@@H](C)c1ccc(C#N)cc1 ZINC000178336290 189108227 /nfs/dbraw/zinc/10/82/27/189108227.db2.gz KMSGWRWYKRPQSE-KSSFIOAISA-N 2 2 294.402 3.289 10 30 CGEELP C[NH+](C)CCC[NH+]1CCC(C#N)(CCc2ccccc2)CC1 ZINC000219250673 346294860 /nfs/dbraw/zinc/29/48/60/346294860.db2.gz VMSUBKXBAAJEPR-UHFFFAOYSA-N 2 2 299.462 3.177 10 30 CGEELP Cc1cc(NCCC[N@H+]2CCCC[C@H]2C)c(C#N)c(C)[nH+]1 ZINC000156549396 525266624 /nfs/dbraw/zinc/26/66/24/525266624.db2.gz NEHDTCWJFANUBX-CQSZACIVSA-N 2 2 286.423 3.247 10 30 CGEELP Cc1cc(NCCC[N@@H+]2CCCC[C@H]2C)c(C#N)c(C)[nH+]1 ZINC000156549396 525266631 /nfs/dbraw/zinc/26/66/31/525266631.db2.gz NEHDTCWJFANUBX-CQSZACIVSA-N 2 2 286.423 3.247 10 30 CGEELP Cc1cc(NCCC[N@H+]2CCC[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301805113 201208719 /nfs/dbraw/zinc/20/87/19/201208719.db2.gz XMEZQIBDZBXHEY-CYBMUJFWSA-N 2 2 286.423 3.104 10 30 CGEELP Cc1cc(NCCC[N@@H+]2CCC[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301805113 201208723 /nfs/dbraw/zinc/20/87/23/201208723.db2.gz XMEZQIBDZBXHEY-CYBMUJFWSA-N 2 2 286.423 3.104 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1[C@@H](C)c1cccc(C#N)c1 ZINC000189916338 375458778 /nfs/dbraw/zinc/45/87/78/375458778.db2.gz OFOIFPGGWVAUCC-KBXCAEBGSA-N 2 2 294.402 3.289 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1[C@@H](C)c1cccc(C#N)c1 ZINC000189916338 375458780 /nfs/dbraw/zinc/45/87/80/375458780.db2.gz OFOIFPGGWVAUCC-KBXCAEBGSA-N 2 2 294.402 3.289 10 30 CGEELP CC(C)(C#N)CCC[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000174839147 392647263 /nfs/dbraw/zinc/64/72/63/392647263.db2.gz MORDFEFEJLPVSL-OAHLLOKOSA-N 2 2 286.423 3.145 10 30 CGEELP CC(C)(C#N)CCC[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000174839147 392647267 /nfs/dbraw/zinc/64/72/67/392647267.db2.gz MORDFEFEJLPVSL-OAHLLOKOSA-N 2 2 286.423 3.145 10 30 CGEELP C=CCOc1cccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000188397520 542248092 /nfs/dbraw/zinc/24/80/92/542248092.db2.gz YAMBQDALXQDXIW-KRWDZBQOSA-N 2 2 297.402 3.113 10 30 CGEELP C=CCOc1cccc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000188397520 542248093 /nfs/dbraw/zinc/24/80/93/542248093.db2.gz YAMBQDALXQDXIW-KRWDZBQOSA-N 2 2 297.402 3.113 10 30 CGEELP C=C(C)C[N@@H+](CC)[C@@H](C[NH2+]C1CC1)c1ccccc1 ZINC000052423603 518600118 /nfs/dbraw/zinc/60/01/18/518600118.db2.gz JSEOTSLGWVQCEV-KRWDZBQOSA-N 2 2 258.409 3.378 10 30 CGEELP C=C(C)C[N@H+](CC)[C@@H](C[NH2+]C1CC1)c1ccccc1 ZINC000052423603 518600126 /nfs/dbraw/zinc/60/01/26/518600126.db2.gz JSEOTSLGWVQCEV-KRWDZBQOSA-N 2 2 258.409 3.378 10 30 CGEELP Cc1cc(NC2CC(C)(C)[NH2+]C(C)(C)C2)c(C#N)c(C)[nH+]1 ZINC000301793076 201200387 /nfs/dbraw/zinc/20/03/87/201200387.db2.gz RRAULNUJHDAFQO-UHFFFAOYSA-N 2 2 286.423 3.291 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@@H](C)c2cc(C)sc2C)CC1 ZINC000037315075 173116438 /nfs/dbraw/zinc/11/64/38/173116438.db2.gz LAIPQTPKHHGWPT-ZDUSSCGKSA-N 2 2 276.449 3.113 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1C ZINC000186251340 392780454 /nfs/dbraw/zinc/78/04/54/392780454.db2.gz UKBCKWYVCIIQNC-SFHVURJKSA-N 2 2 294.402 3.036 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1ccc(C#N)cc1C ZINC000186251340 392780458 /nfs/dbraw/zinc/78/04/58/392780458.db2.gz UKBCKWYVCIIQNC-SFHVURJKSA-N 2 2 294.402 3.036 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@H]2C#N)CC[N@@H+]1Cc1ccccc1 ZINC000350358584 379540411 /nfs/dbraw/zinc/54/04/11/379540411.db2.gz QUZNUCQRXAENFQ-QXCFHYIPSA-N 2 2 297.446 3.321 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@H]2C#N)CC[N@H+]1Cc1ccccc1 ZINC000350358584 379540423 /nfs/dbraw/zinc/54/04/23/379540423.db2.gz QUZNUCQRXAENFQ-QXCFHYIPSA-N 2 2 297.446 3.321 10 30 CGEELP Cc1cc(NC[C@H]2CCC[N@H+]2CC(C)C)c(C#N)c(C)[nH+]1 ZINC000301772243 201188055 /nfs/dbraw/zinc/18/80/55/201188055.db2.gz LMQMUYRYADCCPE-OAHLLOKOSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1cc(NC[C@H]2CCC[N@@H+]2CC(C)C)c(C#N)c(C)[nH+]1 ZINC000301772243 201188058 /nfs/dbraw/zinc/18/80/58/201188058.db2.gz LMQMUYRYADCCPE-OAHLLOKOSA-N 2 2 286.423 3.102 10 30 CGEELP CCC(CC)[C@H](CNc1cc(C)[nH+]c(C)c1C#N)[NH+](C)C ZINC000301781675 201193338 /nfs/dbraw/zinc/19/33/38/201193338.db2.gz NHJQYNQKDSETNE-KRWDZBQOSA-N 2 2 288.439 3.348 10 30 CGEELP N#CCCCC[N@@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1 ZINC000371629550 379170603 /nfs/dbraw/zinc/17/06/03/379170603.db2.gz QBMSADRBYIBGDZ-MOPGFXCFSA-N 2 2 297.446 3.419 10 30 CGEELP N#CCCCC[N@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1 ZINC000371629550 379170610 /nfs/dbraw/zinc/17/06/10/379170610.db2.gz QBMSADRBYIBGDZ-MOPGFXCFSA-N 2 2 297.446 3.419 10 30 CGEELP N#CCCCC[NH+]1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000371629550 379170615 /nfs/dbraw/zinc/17/06/15/379170615.db2.gz QBMSADRBYIBGDZ-MOPGFXCFSA-N 2 2 297.446 3.419 10 30 CGEELP N#CCCCC[NH+]1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000371629550 379170620 /nfs/dbraw/zinc/17/06/20/379170620.db2.gz QBMSADRBYIBGDZ-MOPGFXCFSA-N 2 2 297.446 3.419 10 30 CGEELP C[C@@H]([NH2+]Cc1ccc(C#N)o1)c1cccc(-n2cc[nH+]c2)c1 ZINC000174651249 335162212 /nfs/dbraw/zinc/16/22/12/335162212.db2.gz NAODWFHYPMJURR-CYBMUJFWSA-N 2 2 292.342 3.188 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@H](C)c2ccc(Cl)cc2)CC1 ZINC000037218058 173035815 /nfs/dbraw/zinc/03/58/15/173035815.db2.gz WGOKRHTWXZEFSZ-CYBMUJFWSA-N 2 2 276.811 3.088 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000336656157 262377628 /nfs/dbraw/zinc/37/76/28/262377628.db2.gz KZYYGUKHQNJFPX-JCHJZTRSSA-N 2 2 297.446 3.179 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000336656157 262377630 /nfs/dbraw/zinc/37/76/30/262377630.db2.gz KZYYGUKHQNJFPX-JCHJZTRSSA-N 2 2 297.446 3.179 10 30 CGEELP N#C[C@H]1CCCC[C@H]1[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000309539121 346469272 /nfs/dbraw/zinc/46/92/72/346469272.db2.gz KGMIJMIKOGTRDO-IEBWSBKVSA-N 2 2 297.446 3.323 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000336656156 262377705 /nfs/dbraw/zinc/37/77/05/262377705.db2.gz KZYYGUKHQNJFPX-GDAAHCPNSA-N 2 2 297.446 3.179 10 30 CGEELP C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000336656156 262377707 /nfs/dbraw/zinc/37/77/07/262377707.db2.gz KZYYGUKHQNJFPX-GDAAHCPNSA-N 2 2 297.446 3.179 10 30 CGEELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1[C@H](C)c1cccc(C#N)c1 ZINC000248942319 377432339 /nfs/dbraw/zinc/43/23/39/377432339.db2.gz OFOIFPGGWVAUCC-KDOFPFPSSA-N 2 2 294.402 3.289 10 30 CGEELP C[C@H]([NH2+]Cc1ccc(C#N)o1)c1cccc(-n2cc[nH+]c2)c1 ZINC000174651236 335162151 /nfs/dbraw/zinc/16/21/51/335162151.db2.gz NAODWFHYPMJURR-ZDUSSCGKSA-N 2 2 292.342 3.188 10 30 CGEELP C=CCOc1cccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000188397497 542247771 /nfs/dbraw/zinc/24/77/71/542247771.db2.gz YAMBQDALXQDXIW-QGZVFWFLSA-N 2 2 297.402 3.113 10 30 CGEELP C=CCOc1cccc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000188397497 542247776 /nfs/dbraw/zinc/24/77/76/542247776.db2.gz YAMBQDALXQDXIW-QGZVFWFLSA-N 2 2 297.402 3.113 10 30 CGEELP CC(C)(C#N)C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000405175683 346602329 /nfs/dbraw/zinc/60/23/29/346602329.db2.gz DYNMZNRTCJAKFN-AYHJJNSGSA-N 2 2 297.446 3.321 10 30 CGEELP CC(C)(C#N)C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000405175683 346602334 /nfs/dbraw/zinc/60/23/34/346602334.db2.gz DYNMZNRTCJAKFN-AYHJJNSGSA-N 2 2 297.446 3.321 10 30 CGEELP Cc1cc(NC[C@@H](C)[N@@H+]2CCC[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797313 201204923 /nfs/dbraw/zinc/20/49/23/201204923.db2.gz UHZBFASIXLKRNY-TZMCWYRMSA-N 2 2 286.423 3.102 10 30 CGEELP Cc1cc(NC[C@@H](C)[N@H+]2CCC[C@@H](C)C2)c(C#N)c(C)[nH+]1 ZINC000301797313 201204925 /nfs/dbraw/zinc/20/49/25/201204925.db2.gz UHZBFASIXLKRNY-TZMCWYRMSA-N 2 2 286.423 3.102 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@H]2C#N)CC[N@@H+]1Cc1ccccc1 ZINC000350358569 379541052 /nfs/dbraw/zinc/54/10/52/379541052.db2.gz QUZNUCQRXAENFQ-LULLPPNCSA-N 2 2 297.446 3.321 10 30 CGEELP C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@H]2C#N)CC[N@H+]1Cc1ccccc1 ZINC000350358569 379541069 /nfs/dbraw/zinc/54/10/69/379541069.db2.gz QUZNUCQRXAENFQ-LULLPPNCSA-N 2 2 297.446 3.321 10 30 CGEELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1[C@H](C)c1cccc(C#N)c1 ZINC000248942324 377432818 /nfs/dbraw/zinc/43/28/18/377432818.db2.gz OFOIFPGGWVAUCC-RDTXWAMCSA-N 2 2 294.402 3.289 10 30 CGEELP C=C(C)C[N@@H+](CC)[C@H](C[NH2+]C1CC1)c1ccccc1 ZINC000052423605 518598778 /nfs/dbraw/zinc/59/87/78/518598778.db2.gz JSEOTSLGWVQCEV-QGZVFWFLSA-N 2 2 258.409 3.378 10 30 CGEELP C=C(C)C[N@H+](CC)[C@H](C[NH2+]C1CC1)c1ccccc1 ZINC000052423605 518598783 /nfs/dbraw/zinc/59/87/83/518598783.db2.gz JSEOTSLGWVQCEV-QGZVFWFLSA-N 2 2 258.409 3.378 10 30 CGEELP CC(C)(C#N)CCC[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000174839157 392647295 /nfs/dbraw/zinc/64/72/95/392647295.db2.gz MORDFEFEJLPVSL-HNNXBMFYSA-N 2 2 286.423 3.145 10 30 CGEELP CC(C)(C#N)CCC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000174839157 392647299 /nfs/dbraw/zinc/64/72/99/392647299.db2.gz MORDFEFEJLPVSL-HNNXBMFYSA-N 2 2 286.423 3.145 10 30 CGEELP C[C@@H](c1ccc(C#N)cc1)[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000118397687 287130915 /nfs/dbraw/zinc/13/09/15/287130915.db2.gz FESZOODINOVSSV-HNNXBMFYSA-N 2 2 283.419 3.179 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@H](C)c2ccccc2Cl)CC1 ZINC000037219142 173036555 /nfs/dbraw/zinc/03/65/55/173036555.db2.gz GNVQOCYZHIGBCX-CYBMUJFWSA-N 2 2 276.811 3.088 10 30 CGEELP CC(C)[C@@H](C)[NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000181412171 189295894 /nfs/dbraw/zinc/29/58/94/189295894.db2.gz FZWRRDMQYAWORC-OAHLLOKOSA-N 2 2 285.435 3.157 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000105896452 392295489 /nfs/dbraw/zinc/29/54/89/392295489.db2.gz LGYWTRIIIHGNPO-QGZVFWFLSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000105896452 392295496 /nfs/dbraw/zinc/29/54/96/392295496.db2.gz LGYWTRIIIHGNPO-QGZVFWFLSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000105896453 392295571 /nfs/dbraw/zinc/29/55/71/392295571.db2.gz LGYWTRIIIHGNPO-KRWDZBQOSA-N 2 2 294.402 3.154 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000105896453 392295573 /nfs/dbraw/zinc/29/55/73/392295573.db2.gz LGYWTRIIIHGNPO-KRWDZBQOSA-N 2 2 294.402 3.154 10 30 CGEELP Cc1cc(NC[C@H](C)C[NH+]2CCCCC2)c(C#N)c(C)[nH+]1 ZINC000133756122 232198922 /nfs/dbraw/zinc/19/89/22/232198922.db2.gz FPDYQMFGTFWVAL-ZDUSSCGKSA-N 2 2 286.423 3.104 10 30 CGEELP C=CCCCCC[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000193371473 375870382 /nfs/dbraw/zinc/87/03/82/375870382.db2.gz JKYXAIVGNNGLAL-INIZCTEOSA-N 2 2 261.413 3.402 10 30 CGEELP C=CCCCCC[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000193371473 375870388 /nfs/dbraw/zinc/87/03/88/375870388.db2.gz JKYXAIVGNNGLAL-INIZCTEOSA-N 2 2 261.413 3.402 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@H](c2cccs2)C(C)C)CC1 ZINC000037302617 173108125 /nfs/dbraw/zinc/10/81/25/173108125.db2.gz YQTQSEOHTCHCIL-INIZCTEOSA-N 2 2 276.449 3.132 10 30 CGEELP C#CC[NH+]1CCC([NH2+][C@@H](C)c2ccccc2Cl)CC1 ZINC000037219141 173037127 /nfs/dbraw/zinc/03/71/27/173037127.db2.gz GNVQOCYZHIGBCX-ZDUSSCGKSA-N 2 2 276.811 3.088 10 30 CGEELP CC(C)(C)[NH+]=C(Nc1nccs1)Nc1cc[nH+]cc1 ZINC000013232469 368648011 /nfs/dbraw/zinc/64/80/11/368648011.db2.gz BLBUJPGRSAVNTJ-UHFFFAOYSA-N 2 2 275.381 3.026 10 30 CGEELP Cc1cc(NCC2(C[NH+](C)C)CCCC2)c(C#N)c(C)[nH+]1 ZINC000302145522 519103340 /nfs/dbraw/zinc/10/33/40/519103340.db2.gz HLMOCJKVTZQRJI-UHFFFAOYSA-N 2 2 286.423 3.104 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](CCCC(C)(C)C#N)C1 ZINC000174851128 329164052 /nfs/dbraw/zinc/16/40/52/329164052.db2.gz OJPXKWOBWZHTGZ-OAHLLOKOSA-N 2 2 288.439 3.412 10 30 CGEELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](CCCC(C)(C)C#N)C1 ZINC000174851128 329164053 /nfs/dbraw/zinc/16/40/53/329164053.db2.gz OJPXKWOBWZHTGZ-OAHLLOKOSA-N 2 2 288.439 3.412 10 30 CGEELP Cc1cc(NC[C@@H](C)C[NH+]2CCCCC2)c(C#N)c(C)[nH+]1 ZINC000133755888 232198811 /nfs/dbraw/zinc/19/88/11/232198811.db2.gz FPDYQMFGTFWVAL-CYBMUJFWSA-N 2 2 286.423 3.104 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](CC(C)(C)CCC#N)C1 ZINC000122964267 370908565 /nfs/dbraw/zinc/90/85/65/370908565.db2.gz ZMCQOFLTSRMKHP-HNNXBMFYSA-N 2 2 288.439 3.412 10 30 CGEELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](CC(C)(C)CCC#N)C1 ZINC000122964267 370908566 /nfs/dbraw/zinc/90/85/66/370908566.db2.gz ZMCQOFLTSRMKHP-HNNXBMFYSA-N 2 2 288.439 3.412 10 30 CGEELP