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[N@H+](C)CCCNC(=O)CC1(NC(=O)OC(C)(C)C)CC[NH+](Cc2ccccc2)CC1 ZINC001298677087 1064466244 /nfs/dbraw/zinc/46/62/44/1064466244.db2.gz OKQQBMIHAYBBBK-UHFFFAOYSA-N 2 0 456.631 3.007 20 30 JGEDRP CC(C)Cc1nnc(N2CCC[C@](C)(C#N)C2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001302920185 1067501354 /nfs/dbraw/zinc/50/13/54/1067501354.db2.gz MFXSXRWHPBGSMX-RUZDIDTESA-N 2 0 450.635 3.214 20 30 JGEDRP CC(C)[N@H+](C)CCCn1c([C@H]2CCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001303268794 1067797371 /nfs/dbraw/zinc/79/73/71/1067797371.db2.gz MSLHFQYTQXNRFT-XMMPIXPASA-N 2 0 465.646 3.444 20 30 JGEDRP CC(C)[NH+]1CCN(C2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC(C)(C)C[NH+](C)C)CC2)CC1 ZINC001303317364 1067845833 /nfs/dbraw/zinc/84/58/33/1067845833.db2.gz WCGZMJRHDHNVOB-UHFFFAOYSA-N 2 0 492.716 3.399 20 30 JGEDRP CC(C)OCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCCC2)CC1 ZINC001303570035 1068092815 /nfs/dbraw/zinc/09/28/15/1068092815.db2.gz NENJNOOELBKQJA-UHFFFAOYSA-N 2 0 465.646 3.238 20 30 JGEDRP CC(C)OCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC001305049955 1068111218 /nfs/dbraw/zinc/11/12/18/1068111218.db2.gz KTMJIWUKYOHPLO-QFIPXVFZSA-N 2 0 465.646 3.096 20 30 JGEDRP CC(C)OCC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](C)C[NH+]2CCCC2)CC1 ZINC001303746160 1068307187 /nfs/dbraw/zinc/30/71/87/1068307187.db2.gz JYTSETHJPFUXCD-JOCHJYFZSA-N 2 0 465.646 3.096 20 30 JGEDRP C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC2)c2ccccc21 ZINC001164681405 719656270 /nfs/dbraw/zinc/65/62/70/719656270.db2.gz NUBSWHMYIPKYBU-OAQYLSRUSA-N 2 0 486.664 3.082 20 30 JGEDRP C=CC[NH+](CC=C)[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CC[NH+](C(C)(C)C)CC1)C(C)C ZINC001301367394 1066161254 /nfs/dbraw/zinc/16/12/54/1066161254.db2.gz NDZHUUOMIACNSX-JOCHJYFZSA-N 2 0 471.694 3.133 20 30 JGEDRP C[C@H](C#N)CN(C)c1nnc(-c2ccc(C#N)cc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001301960966 1066265154 /nfs/dbraw/zinc/26/51/54/1066265154.db2.gz VESKVLQJJCHBOD-OAQYLSRUSA-N 2 0 469.597 3.020 20 30 JGEDRP CC(C)Cc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@]1([NH+](C)C)CCSC1 ZINC001302936247 1067509823 /nfs/dbraw/zinc/50/98/23/1067509823.db2.gz AYNIHDVIWPQEEE-AREMUKBSSA-N 2 0 481.714 3.498 20 30 JGEDRP CC(C)[N@H+](C)CCn1c([C@H]2CCCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001303277020 1067804435 /nfs/dbraw/zinc/80/44/35/1067804435.db2.gz QLYYGLZJKSNBNK-XMMPIXPASA-N 2 0 465.646 3.444 20 30 JGEDRP CC(C)[N@H+](C)CCn1c([C@H]2CCCOC2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001303277632 1067805306 /nfs/dbraw/zinc/80/53/06/1067805306.db2.gz VKBOYNXDRYXNPT-DEOSSOPVSA-N 2 0 465.646 3.096 20 30 JGEDRP CC(C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](C2CCC2)C[C@H](C)C1 ZINC001305207664 1068335895 /nfs/dbraw/zinc/33/58/95/1068335895.db2.gz WJQQHJXBPVGACE-NRFANRHFSA-N 2 0 465.646 3.380 20 30 JGEDRP CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H](C)[NH+](CC)C[C@@H]1C ZINC001305620568 1068906356 /nfs/dbraw/zinc/90/63/56/1068906356.db2.gz MNOVWVQYEUHFQK-HBMCJLEFSA-N 2 0 453.635 3.378 20 30 JGEDRP CCC(CC)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1)[NH+](C)C ZINC001305704814 1069091375 /nfs/dbraw/zinc/09/13/75/1069091375.db2.gz NAQUXARZNHFZBD-RPBOFIJWSA-N 2 0 479.673 3.484 20 30 JGEDRP CCC(CC)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1)[NH+](C)C ZINC001305704534 1069091472 /nfs/dbraw/zinc/09/14/72/1069091472.db2.gz NAQUXARZNHFZBD-DQEYMECFSA-N 2 0 479.673 3.484 20 30 JGEDRP CC(C)(C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCSCC1 ZINC001302080286 1066495971 /nfs/dbraw/zinc/49/59/71/1066495971.db2.gz SBQWKRYDYHNZKS-UHFFFAOYSA-N 2 0 467.687 3.208 20 30 JGEDRP CC(C)C[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[N@@H+](C2CCOCC2)C[C@H]1C)[NH+](C)C ZINC001302811828 1067399353 /nfs/dbraw/zinc/39/93/53/1067399353.db2.gz LOKOCYBCESRWSA-BWKNWUBXSA-N 2 0 479.673 3.483 20 30 JGEDRP CC(C)Cc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@]1([NH+](C)C)CCSC1 ZINC001302936250 1067509783 /nfs/dbraw/zinc/50/97/83/1067509783.db2.gz AYNIHDVIWPQEEE-SANMLTNESA-N 2 0 481.714 3.498 20 30 JGEDRP CC(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CC(C)(C)C[NH+](C)C)CC1 ZINC001303311146 1067840025 /nfs/dbraw/zinc/84/00/25/1067840025.db2.gz RSDXUGNDRPKAGX-UHFFFAOYSA-N 2 0 453.635 3.237 20 30 JGEDRP CC(C)OCC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](C)C[NH+]2CCCC2)CC1 ZINC001303746161 1068307029 /nfs/dbraw/zinc/30/70/29/1068307029.db2.gz JYTSETHJPFUXCD-QFIPXVFZSA-N 2 0 465.646 3.096 20 30 JGEDRP CC(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCCO[C@H](C)C2)CC1 ZINC001305219225 1068356260 /nfs/dbraw/zinc/35/62/60/1068356260.db2.gz ADBLTGCDAPTABM-HSZRJFAPSA-N 2 0 495.672 3.150 20 30 JGEDRP CC[C@@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCOCC1 ZINC001305508465 1068746917 /nfs/dbraw/zinc/74/69/17/1068746917.db2.gz HDBJNWAWJAGECD-HSZRJFAPSA-N 2 0 479.673 3.488 20 30 JGEDRP CCC(CC)[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1)[NH+](C)C ZINC001305709971 1069106733 /nfs/dbraw/zinc/10/67/33/1069106733.db2.gz SCNOQGFUPBBKCS-DQEYMECFSA-N 2 0 479.673 3.484 20 30 JGEDRP CC(C)C[N@@H+]1CCO[C@@H](Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC[NH+](C(C)C)CC2)C1 ZINC001303205554 1067742917 /nfs/dbraw/zinc/74/29/17/1067742917.db2.gz QYJODWWXHCDGJJ-RUZDIDTESA-N 2 0 495.672 3.006 20 30 JGEDRP CC(C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC001303278666 1067807843 /nfs/dbraw/zinc/80/78/43/1067807843.db2.gz MSELCRZUPURWLA-JOCHJYFZSA-N 2 0 451.619 3.134 20 30 JGEDRP CC(C)NC(=O)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+](C(C)C)C(C)C ZINC001303397453 1067926479 /nfs/dbraw/zinc/92/64/79/1067926479.db2.gz KEAOJTUFXRPIAD-UHFFFAOYSA-N 2 0 494.688 3.119 20 30 JGEDRP CC(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCC[C@H](C)C2)CC1 ZINC001305048686 1068108018 /nfs/dbraw/zinc/10/80/18/1068108018.db2.gz LIAXMAHDOZONED-QFIPXVFZSA-N 2 0 465.646 3.381 20 30 JGEDRP C[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N(C)C[C@@H]1CCC[N@H+](C)[C@H]1c1cnn(C)c1)[NH+](C)C ZINC001303700393 1068243301 /nfs/dbraw/zinc/24/33/01/1068243301.db2.gz PVCNUWLPWQZEGQ-NGYIFUPDSA-N 2 0 475.645 3.020 20 30 JGEDRP C[C@H](Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](CCc2cccs2)CC1)[NH+](C)C ZINC001303737603 1068296563 /nfs/dbraw/zinc/29/65/63/1068296563.db2.gz PPVNQYCQHFGXJX-HXUWFJFHSA-N 2 0 479.654 3.105 20 30 JGEDRP CC(C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](C2CCC2)C[C@@H](C)C1 ZINC001305207666 1068335797 /nfs/dbraw/zinc/33/57/97/1068335797.db2.gz WJQQHJXBPVGACE-OAQYLSRUSA-N 2 0 465.646 3.380 20 30 JGEDRP C=CC[NH+](CC=C)[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CC[NH+](C(C)(C)C)CC1)C(C)C ZINC001301367395 1066161239 /nfs/dbraw/zinc/16/12/39/1066161239.db2.gz NDZHUUOMIACNSX-QFIPXVFZSA-N 2 0 471.694 3.133 20 30 JGEDRP C[C@H](C#N)CN(C)c1nnc(Cc2c(F)cccc2F)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001301973792 1066279994 /nfs/dbraw/zinc/27/99/94/1066279994.db2.gz JQDGMSPNWRSPEU-HXUWFJFHSA-N 2 0 494.594 3.350 20 30 JGEDRP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CCC[C@H](C[NH+]2CCCC[C@H]2C)C1 ZINC001301727834 1066645837 /nfs/dbraw/zinc/64/58/37/1066645837.db2.gz LFSYTVJCXJUFQM-ISKFKSNPSA-N 2 0 479.673 3.486 20 30 JGEDRP CC(C)[NH2+]C1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCC[N@@H+]2CCCO[C@H](C)C2)CC1 ZINC001303464229 1067983409 /nfs/dbraw/zinc/98/34/09/1067983409.db2.gz DANNAHCBDKLQPW-OAQYLSRUSA-N 2 0 465.646 3.284 20 30 JGEDRP CC(C)[NH2+]C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[N@@H+]2CCCO[C@@H](C)C2)CC1 ZINC001303467862 1067987105 /nfs/dbraw/zinc/98/71/05/1067987105.db2.gz LKROCOYIYVDCTK-QFIPXVFZSA-N 2 0 495.672 3.196 20 30 JGEDRP CC(C)OCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CCC[NH+]2CCCCC2)CC1 ZINC001303569868 1068092315 /nfs/dbraw/zinc/09/23/15/1068092315.db2.gz IAERIOMXFIRTOS-UHFFFAOYSA-N 2 0 465.646 3.240 20 30 JGEDRP CC(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCC[C@@H](C)C2)CC1 ZINC001305048685 1068107949 /nfs/dbraw/zinc/10/79/49/1068107949.db2.gz LIAXMAHDOZONED-JOCHJYFZSA-N 2 0 465.646 3.381 20 30 JGEDRP C[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CCC(C)(C)C)CC1)C[NH+]1CCOCC1 ZINC001303756962 1068320560 /nfs/dbraw/zinc/32/05/60/1068320560.db2.gz VDDUHCYJRBCSBV-QFIPXVFZSA-N 2 0 479.673 3.343 20 30 JGEDRP CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@H](C)[NH+](CC)C[C@@H]1C ZINC001305620567 1068906050 /nfs/dbraw/zinc/90/60/50/1068906050.db2.gz MNOVWVQYEUHFQK-ACRUOGEOSA-N 2 0 453.635 3.378 20 30 JGEDRP CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@H](C)[NH+](CC)C[C@H]1C ZINC001305620569 1068906274 /nfs/dbraw/zinc/90/62/74/1068906274.db2.gz MNOVWVQYEUHFQK-PCCBWWKXSA-N 2 0 453.635 3.378 20 30 JGEDRP N#Cc1c2c(cnc1N1CC[C@]3(C1)C[N@H+](CC1CC1)C[C@@H]3COCc1cccnc1)C[NH2+]CCC2 ZINC001164752965 720869828 /nfs/dbraw/zinc/86/98/28/720869828.db2.gz NUNZCDOHPWNEPR-UFHPHHKVSA-N 2 0 472.637 3.139 20 30 JGEDRP COCC[N@@H+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCC[NH+]2CCC(C)CC2)C[C@H]1C ZINC001301887983 1066902202 /nfs/dbraw/zinc/90/22/02/1066902202.db2.gz KWYMEYIIHAETDO-JOCHJYFZSA-N 2 0 465.646 3.096 20 30 JGEDRP CC(C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCCCC2)C1 ZINC001303278667 1067808000 /nfs/dbraw/zinc/80/80/00/1067808000.db2.gz MSELCRZUPURWLA-QFIPXVFZSA-N 2 0 451.619 3.134 20 30 JGEDRP CC(C)[NH+](CCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[NH+]2CCOCC2)CC1)C(C)C ZINC001303292314 1067817587 /nfs/dbraw/zinc/81/75/87/1067817587.db2.gz DLLAFVJZUHDBEA-UHFFFAOYSA-N 2 0 479.673 3.484 20 30 JGEDRP CCC(CC)[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1)[NH+](C)C ZINC001305704809 1069091524 /nfs/dbraw/zinc/09/15/24/1069091524.db2.gz NAQUXARZNHFZBD-LOSJGSFVSA-N 2 0 479.673 3.484 20 30 JGEDRP C=CCCCn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1CC[N@@H+](CC)[C@H](C)C1 ZINC001301229022 1066048695 /nfs/dbraw/zinc/04/86/95/1066048695.db2.gz DXWOGWLQDUWVJD-HSZRJFAPSA-N 2 0 451.663 3.139 20 30 JGEDRP CC(C)[NH2+]C1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCC[N@@H+]2CCCO[C@@H](C)C2)CC1 ZINC001303464228 1067983443 /nfs/dbraw/zinc/98/34/43/1067983443.db2.gz DANNAHCBDKLQPW-NRFANRHFSA-N 2 0 465.646 3.284 20 30 JGEDRP CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H](C)[NH+](CC)C[C@H]1C ZINC001305620570 1068906210 /nfs/dbraw/zinc/90/62/10/1068906210.db2.gz MNOVWVQYEUHFQK-PWRODBHTSA-N 2 0 453.635 3.378 20 30 JGEDRP N#Cc1c2c(cnc1N1CC[C@@]3(C1)C[N@H+](CC1CC1)C[C@H]3COCc1cccnc1)C[NH2+]CCC2 ZINC001164752963 720869617 /nfs/dbraw/zinc/86/96/17/720869617.db2.gz NUNZCDOHPWNEPR-CUBQBAPOSA-N 2 0 472.637 3.139 20 30 JGEDRP CC(C)[N@H+](C)CC1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCCC2)CC1 ZINC001303261821 1067788888 /nfs/dbraw/zinc/78/88/88/1067788888.db2.gz YCKZEUDHTIJMGN-UHFFFAOYSA-N 2 0 465.646 3.381 20 30 JGEDRP CC(C)[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(C)(C)[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC001305111604 1068183517 /nfs/dbraw/zinc/18/35/17/1068183517.db2.gz BDLZFAPVFAZSNF-NHCUHLMSSA-N 2 0 465.646 3.235 20 30 JGEDRP CC(C)[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(C)(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001305111605 1068183656 /nfs/dbraw/zinc/18/36/56/1068183656.db2.gz BDLZFAPVFAZSNF-OYRHEFFESA-N 2 0 465.646 3.235 20 30 JGEDRP CCC(CC)[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1)[NH+](C)C ZINC001305709974 1069106816 /nfs/dbraw/zinc/10/68/16/1069106816.db2.gz SCNOQGFUPBBKCS-JWQCQUIFSA-N 2 0 479.673 3.484 20 30 JGEDRP CCC(CC)[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1)[NH+](C)C ZINC001305709982 1069106833 /nfs/dbraw/zinc/10/68/33/1069106833.db2.gz SCNOQGFUPBBKCS-RPBOFIJWSA-N 2 0 479.673 3.484 20 30 JGEDRP N#Cc1c2c(cnc1N1CC[C@]3(C1)C[N@H+](CC1CC1)C[C@H]3COCc1cccnc1)C[NH2+]CCC2 ZINC001164752964 720869710 /nfs/dbraw/zinc/86/97/10/720869710.db2.gz NUNZCDOHPWNEPR-RBJSKKJNSA-N 2 0 472.637 3.139 20 30 JGEDRP COCC[N@H+](C)CCCn1c(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C ZINC001301722227 1066629441 /nfs/dbraw/zinc/62/94/41/1066629441.db2.gz OVDYYYLVNVYYAM-UHFFFAOYSA-N 2 0 467.662 3.128 20 30 JGEDRP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CCC[C@@H](C[NH+]2CCCC[C@H]2C)C1 ZINC001301727837 1066645929 /nfs/dbraw/zinc/64/59/29/1066645929.db2.gz LFSYTVJCXJUFQM-VWNXMTODSA-N 2 0 479.673 3.486 20 30 JGEDRP CC(C)Cc1nnc(N2CCC[C@@](C)(C#N)C2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001302920186 1067501312 /nfs/dbraw/zinc/50/13/12/1067501312.db2.gz MFXSXRWHPBGSMX-VWLOTQADSA-N 2 0 450.635 3.214 20 30 JGEDRP CC(C)[NH+](CCn1c(-c2cnn(C)c2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1)C(C)C ZINC001303295855 1067819566 /nfs/dbraw/zinc/81/95/66/1067819566.db2.gz KAGNCBKQUHIULB-UHFFFAOYSA-N 2 0 489.672 3.381 20 30 JGEDRP CC(C)[NH+](CCn1c(-c2cccc(C#N)c2)nnc1N1CCC[N@H+](Cc2cnn(C)c2)CC1)C(C)C ZINC001303295888 1067819606 /nfs/dbraw/zinc/81/96/06/1067819606.db2.gz LCTUCIVMCXHMOP-UHFFFAOYSA-N 2 0 489.672 3.381 20 30 JGEDRP CC(C)[NH+]1CCC(N2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC(C)(C)C[NH+](C)C)CC2)CC1 ZINC001303298416 1067823051 /nfs/dbraw/zinc/82/30/51/1067823051.db2.gz TZQCYNRXZUFQCH-UHFFFAOYSA-N 2 0 492.716 3.399 20 30 JGEDRP C=C(C)Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1C[C@@H](C)[N@H+](CC)C[C@@H]1C ZINC001300960670 1065768642 /nfs/dbraw/zinc/76/86/42/1065768642.db2.gz CRLXQHWHDQTBQB-PKTZIBPZSA-N 2 0 451.663 3.138 20 30 JGEDRP C=C(C)Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1C[C@H](C)[N@H+](CC)C[C@H]1C ZINC001300960671 1065768709 /nfs/dbraw/zinc/76/87/09/1065768709.db2.gz CRLXQHWHDQTBQB-XZOQPEGZSA-N 2 0 451.663 3.138 20 30 JGEDRP C=C(C)Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1CCC([NH2+]C(C)C)CC1 ZINC001300960874 1065769041 /nfs/dbraw/zinc/76/90/41/1065769041.db2.gz QPUXEDJVKQSJQG-UHFFFAOYSA-N 2 0 451.663 3.186 20 30 JGEDRP C=CCCCn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1CC[N@@H+](CC)[C@@H](C)C1 ZINC001301229023 1066048388 /nfs/dbraw/zinc/04/83/88/1066048388.db2.gz DXWOGWLQDUWVJD-QHCPKHFHSA-N 2 0 451.663 3.139 20 30 JGEDRP C[C@@H](C#N)CN(C)c1nnc(-c2ccc(C#N)cc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001301960965 1066264883 /nfs/dbraw/zinc/26/48/83/1066264883.db2.gz VESKVLQJJCHBOD-NRFANRHFSA-N 2 0 469.597 3.020 20 30 JGEDRP C[C@@H](C#N)CN(C)c1nnc(Cc2c(F)cccc2F)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001301973791 1066279918 /nfs/dbraw/zinc/27/99/18/1066279918.db2.gz JQDGMSPNWRSPEU-FQEVSTJZSA-N 2 0 494.594 3.350 20 30 JGEDRP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CCC[C@@H](C[NH+]2CCCC[C@@H]2C)C1 ZINC001301727836 1066645812 /nfs/dbraw/zinc/64/58/12/1066645812.db2.gz LFSYTVJCXJUFQM-UPVQGACJSA-N 2 0 479.673 3.486 20 30 JGEDRP CC(C)C[N@@H+]1CCO[C@H](Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC[NH+](C(C)C)CC2)C1 ZINC001303205555 1067742965 /nfs/dbraw/zinc/74/29/65/1067742965.db2.gz QYJODWWXHCDGJJ-VWLOTQADSA-N 2 0 495.672 3.006 20 30 JGEDRP C[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N(C)C[C@@H]1CCC[N@H+](C)[C@H]1c1cnn(C)c1)[NH+](C)C ZINC001303700394 1068243047 /nfs/dbraw/zinc/24/30/47/1068243047.db2.gz PVCNUWLPWQZEGQ-WNOPAQSVSA-N 2 0 475.645 3.020 20 30 JGEDRP N#Cc1c2c(cnc1N1CC[C@@]3(C1)C[N@H+](CC1CC1)C[C@@H]3COCc1cccnc1)C[NH2+]CCC2 ZINC001164752966 720869743 /nfs/dbraw/zinc/86/97/43/720869743.db2.gz NUNZCDOHPWNEPR-YWEHKCAJSA-N 2 0 472.637 3.139 20 30 JGEDRP C=C(C)Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1C[C@H](C)[N@H+](CC)C[C@@H]1C ZINC001300960669 1065768571 /nfs/dbraw/zinc/76/85/71/1065768571.db2.gz CRLXQHWHDQTBQB-GOTSBHOMSA-N 2 0 451.663 3.138 20 30 JGEDRP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC2CCCCC2)CC1 ZINC001301727302 1066644266 /nfs/dbraw/zinc/64/42/66/1066644266.db2.gz AXSQKGKPDGFEBS-UHFFFAOYSA-N 2 0 465.646 3.097 20 30 JGEDRP CSC1(Cn2c(COc3ccc(C#N)cc3)nnc2N2CC[NH+](CC(C)C)CC2)CC[NH+](C)CC1 ZINC001302623992 1067254077 /nfs/dbraw/zinc/25/40/77/1067254077.db2.gz WRMUSLGHWRCIFK-UHFFFAOYSA-N 2 0 497.713 3.334 20 30 JGEDRP CC(C)C[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(C[NH+]2CCOCC2)CC1)[NH+](C)C ZINC001302810565 1067398736 /nfs/dbraw/zinc/39/87/36/1067398736.db2.gz AMDGOKWMJVDDGR-RUZDIDTESA-N 2 0 479.673 3.342 20 30 JGEDRP CC(C)[N@H+](C)CCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C2CCOCC2)C[C@H]1C ZINC001303262236 1067789389 /nfs/dbraw/zinc/78/93/89/1067789389.db2.gz BUGBVDLIOHKAJT-OAQYLSRUSA-N 2 0 465.646 3.237 20 30 JGEDRP CC(C)[N@H+](C)CCn1c([C@@H]2CCCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001303277017 1067804593 /nfs/dbraw/zinc/80/45/93/1067804593.db2.gz QLYYGLZJKSNBNK-DEOSSOPVSA-N 2 0 465.646 3.444 20 30 JGEDRP CCC(CC)[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1)[NH+](C)C ZINC001305704535 1069091412 /nfs/dbraw/zinc/09/14/12/1069091412.db2.gz NAQUXARZNHFZBD-JWQCQUIFSA-N 2 0 479.673 3.484 20 30 JGEDRP CC(C)[N@H+](C)CCCn1c(-c2ccc(C#N)cc2)nnc1N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC001303263278 1067790154 /nfs/dbraw/zinc/79/01/54/1067790154.db2.gz OUZCPRGHGKILJJ-HSZRJFAPSA-N 2 0 465.646 3.096 20 30 JGEDRP CC(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCCCC2)CC1 ZINC001303310948 1067839253 /nfs/dbraw/zinc/83/92/53/1067839253.db2.gz OEFOIRPYDLOGHT-UHFFFAOYSA-N 2 0 451.619 3.135 20 30 JGEDRP CC[C@H](C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCOCC1 ZINC001305508466 1068746978 /nfs/dbraw/zinc/74/69/78/1068746978.db2.gz HDBJNWAWJAGECD-QHCPKHFHSA-N 2 0 479.673 3.488 20 30 JGEDRP C=C(C)Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1CCC[N@@H+](C(C)C)CC1 ZINC001300960853 1065768505 /nfs/dbraw/zinc/76/85/05/1065768505.db2.gz OOWMELBEGSNIJC-UHFFFAOYSA-N 2 0 451.663 3.139 20 30 JGEDRP CC(C)C[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(C[NH+]2CCOCC2)CC1)[NH+](C)C ZINC001302810568 1067398669 /nfs/dbraw/zinc/39/86/69/1067398669.db2.gz AMDGOKWMJVDDGR-VWLOTQADSA-N 2 0 479.673 3.342 20 30 JGEDRP CC(C)OCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC001305049954 1068111371 /nfs/dbraw/zinc/11/13/71/1068111371.db2.gz KTMJIWUKYOHPLO-JOCHJYFZSA-N 2 0 465.646 3.096 20 30 JGEDRP C=CCN(C)c1nnc([C@@H]2CCO[C@H]2C(C)(C)C)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001301311002 1066112795 /nfs/dbraw/zinc/11/27/95/1066112795.db2.gz WYJBLRXUQYQMCH-DHIUTWEWSA-N 2 0 467.662 3.426 20 30 JGEDRP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CCC[C@H](C[NH+]2CCCC[C@@H]2C)C1 ZINC001301727835 1066645693 /nfs/dbraw/zinc/64/56/93/1066645693.db2.gz LFSYTVJCXJUFQM-LADGPHEKSA-N 2 0 479.673 3.486 20 30 JGEDRP C[C@@H](Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](CCc2cccs2)CC1)[NH+](C)C ZINC001303737596 1068296377 /nfs/dbraw/zinc/29/63/77/1068296377.db2.gz PPVNQYCQHFGXJX-FQEVSTJZSA-N 2 0 479.654 3.105 20 30 JGEDRP C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC2)c2ccccc21 ZINC001164681404 719656774 /nfs/dbraw/zinc/65/67/74/719656774.db2.gz NUBSWHMYIPKYBU-NRFANRHFSA-N 2 0 486.664 3.082 20 30 JGEDRP C=C(C)Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1C[C@@H](C)[N@H+](CC)C[C@H]1C ZINC001300960668 1065768686 /nfs/dbraw/zinc/76/86/86/1065768686.db2.gz CRLXQHWHDQTBQB-DHIUTWEWSA-N 2 0 451.663 3.138 20 30 JGEDRP CC(C)(C)c1nnc(N2CCC(CC#N)CC2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001302054652 1066447829 /nfs/dbraw/zinc/44/78/29/1066447829.db2.gz USOIVDKFKSTJTJ-UHFFFAOYSA-N 2 0 450.635 3.313 20 30 JGEDRP CC(C)[NH2+]C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[N@@H+]2CCCO[C@H](C)C2)CC1 ZINC001303467861 1067987081 /nfs/dbraw/zinc/98/70/81/1067987081.db2.gz LKROCOYIYVDCTK-JOCHJYFZSA-N 2 0 495.672 3.196 20 30 JGEDRP CC(C)[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(C)(C)[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC001305111606 1068183649 /nfs/dbraw/zinc/18/36/49/1068183649.db2.gz BDLZFAPVFAZSNF-SFTDATJTSA-N 2 0 465.646 3.235 20 30 JGEDRP C[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CCC(C)(C)C)CC1)C[NH+]1CCOCC1 ZINC001303756919 1068320415 /nfs/dbraw/zinc/32/04/15/1068320415.db2.gz VDDUHCYJRBCSBV-JOCHJYFZSA-N 2 0 479.673 3.343 20 30 JGEDRP CC(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCCO[C@@H](C)C2)CC1 ZINC001305219234 1068356374 /nfs/dbraw/zinc/35/63/74/1068356374.db2.gz ADBLTGCDAPTABM-QHCPKHFHSA-N 2 0 495.672 3.150 20 30 JGEDRP CCC(CC)[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1)[NH+](C)C ZINC001305709978 1069106766 /nfs/dbraw/zinc/10/67/66/1069106766.db2.gz SCNOQGFUPBBKCS-LOSJGSFVSA-N 2 0 479.673 3.484 20 30 JGEDRP CN(CC(F)(F)F)c1nnc(-c2ccc(C#N)cc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001298243950 1064148474 /nfs/dbraw/zinc/14/84/74/1064148474.db2.gz UYCBRKXXRXRDAZ-UHFFFAOYSA-N 2 0 484.530 3.423 20 30 JGEDRP COCC[N@@H+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCC[NH+]2CCC(C)CC2)C[C@@H]1C ZINC001301887984 1066901930 /nfs/dbraw/zinc/90/19/30/1066901930.db2.gz KWYMEYIIHAETDO-QFIPXVFZSA-N 2 0 465.646 3.096 20 30 JGEDRP CC(C)C[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[N@@H+](C2CCOCC2)C[C@H]1C)[NH+](C)C ZINC001302811829 1067399251 /nfs/dbraw/zinc/39/92/51/1067399251.db2.gz LOKOCYBCESRWSA-PXDATVDWSA-N 2 0 479.673 3.483 20 30 JGEDRP C[C@H]1C[N@@H+](C2CCOCC2)CCN1c1nnc(-c2cccc(C#N)c2)n1CC(C)(C)C[NH+](C)C ZINC001302902620 1067487504 /nfs/dbraw/zinc/48/75/04/1067487504.db2.gz MSRWBQJGWLRCMQ-FQEVSTJZSA-N 2 0 465.646 3.094 20 30 JGEDRP CC(C)[N@H+](C)CCn1c([C@@H]2CCCOC2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001303277635 1067805033 /nfs/dbraw/zinc/80/50/33/1067805033.db2.gz VKBOYNXDRYXNPT-XMMPIXPASA-N 2 0 465.646 3.096 20 30 JGEDRP