smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#C[C@H]([NH2+]CC(F)(F)C(=O)[O-])C(C)C ZINC000685957860 538905403 /nfs/dbraw/zinc/90/54/03/538905403.db2.gz JHGPENVATRZRCL-ZETCQYMHSA-N 0 2 205.204 0.954 10 30 BCEELN N#CCC(=O)[C@H]1CCCCS1(=O)=O ZINC000167739689 346917963 /nfs/dbraw/zinc/91/79/63/346917963.db2.gz QQZIGQRFMWUHBG-MRVPVSSYSA-N 0 2 201.247 0.436 10 30 BCEELN C#CCC(=O)Nc1cccc(C(=O)[O-])[nH+]1 ZINC000236453131 344386323 /nfs/dbraw/zinc/38/63/23/344386323.db2.gz AMSCREWFIDOTDL-UHFFFAOYSA-N 0 2 204.185 0.742 10 30 BCEELN CC(F)(F)C(=O)[C@@H](C#N)S(C)(=O)=O ZINC000300851699 537866071 /nfs/dbraw/zinc/86/60/71/537866071.db2.gz HIKSFCOMPJAWTB-SCSAIBSYSA-N 0 2 211.189 0.147 10 30 BCEELN CC(F)(F)C(=O)C(C#N)S(C)(=O)=O ZINC000300851699 537866077 /nfs/dbraw/zinc/86/60/77/537866077.db2.gz HIKSFCOMPJAWTB-SCSAIBSYSA-N 0 2 211.189 0.147 10 30 BCEELN N#Cc1ccc([C@H]([NH3+])[P@@](=O)([O-])O)cc1 ZINC000232616776 353144086 /nfs/dbraw/zinc/14/40/86/353144086.db2.gz HGILRAJIIYUVJD-MRVPVSSYSA-N 0 2 212.145 0.693 10 30 BCEELN N#Cc1ccc([C@H]([NH3+])[P@](=O)([O-])O)cc1 ZINC000232616776 353144089 /nfs/dbraw/zinc/14/40/89/353144089.db2.gz HGILRAJIIYUVJD-MRVPVSSYSA-N 0 2 212.145 0.693 10 30 BCEELN NC(=NO)c1nc2ccc([N+](=O)[O-])cc2o1 ZINC000675057847 538480919 /nfs/dbraw/zinc/48/09/19/538480919.db2.gz KWAYTXKVNSUQMF-UHFFFAOYSA-N 0 2 222.160 0.831 10 30 BCEELN C#CCONC(=O)c1cc(CC)c(C)[nH]c1=O ZINC000584631936 358314138 /nfs/dbraw/zinc/31/41/38/358314138.db2.gz FJWYNGSDWOAYTO-UHFFFAOYSA-N 0 2 234.255 0.953 10 30 BCEELN COCCn1cc(C#N)c(N)c1C(=O)O ZINC000020284600 384609071 /nfs/dbraw/zinc/60/90/71/384609071.db2.gz DFTUJCROYUDLRA-UHFFFAOYSA-N 0 2 209.205 0.287 10 30 BCEELN COC(=O)Cc1c(O)c(C#N)ccc1[N+](=O)[O-] ZINC000575391877 386963064 /nfs/dbraw/zinc/96/30/64/386963064.db2.gz SWYOMIRVPRNNNP-UHFFFAOYSA-N 0 2 236.183 0.888 10 30 BCEELN C[C@H](C#N)C(=O)[C@H]1CCCS1(=O)=O ZINC000575493757 387270096 /nfs/dbraw/zinc/27/00/96/387270096.db2.gz UHXOYOUDKVXTHN-RNFRBKRXSA-N 0 2 201.247 0.292 10 30 BCEELN CC(C#N)C(=O)[C@H]1CCCS1(=O)=O ZINC000575493757 387270102 /nfs/dbraw/zinc/27/01/02/387270102.db2.gz UHXOYOUDKVXTHN-RNFRBKRXSA-N 0 2 201.247 0.292 10 30 BCEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccccn1 ZINC000041730903 166190036 /nfs/dbraw/zinc/19/00/36/166190036.db2.gz KMXGJHXSUJBRGS-LLVKDONJSA-N 0 2 204.229 0.604 10 30 BCEELN CS(=O)(=O)C(C#N)C(=O)C(F)(F)F ZINC000101618260 582458153 /nfs/dbraw/zinc/45/81/53/582458153.db2.gz HXVGVXGVLCVOPJ-VKHMYHEASA-N 0 2 215.152 0.055 10 30 BCEELN C#C[C@@H](CO)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757175535 586433162 /nfs/dbraw/zinc/43/31/62/586433162.db2.gz ABZHAXFEDHPJGY-QMMMGPOBSA-N 0 2 220.228 0.494 10 30 BCEELN CC#CCOC(=O)CNC(=O)C(F)(F)F ZINC000217047469 343247445 /nfs/dbraw/zinc/24/74/45/343247445.db2.gz MBYHAPSLVHSOBT-UHFFFAOYSA-N 0 2 223.150 0.231 10 30 BCEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccccn1 ZINC000041730907 166192343 /nfs/dbraw/zinc/19/23/43/166192343.db2.gz KMXGJHXSUJBRGS-NSHDSACASA-N 0 2 204.229 0.604 10 30 BCEELN C#CC[C@@H](Nc1cc[nH+]c(C)n1)C(=O)[O-] ZINC000127578730 344566875 /nfs/dbraw/zinc/56/68/75/344566875.db2.gz VNHUQPQDNMLYGK-MRVPVSSYSA-N 0 2 205.217 0.673 10 30 BCEELN N#CCc1n[nH]c2nc(=S)[nH]c(N)c12 ZINC000089222745 191020375 /nfs/dbraw/zinc/02/03/75/191020375.db2.gz FYWZOBYRBUYTPK-UHFFFAOYSA-N 0 2 206.234 0.664 10 30 BCEELN OCCOc1cnc(/C(Cl)=N/O)nc1 ZINC000584629118 358298623 /nfs/dbraw/zinc/29/86/23/358298623.db2.gz CVSMSHLYBOGTCE-WDZFZDKYSA-N 0 2 217.612 0.222 10 30 BCEELN C#CCONC(=O)c1cc(C)c(C)[nH]c1=O ZINC000584633233 358316974 /nfs/dbraw/zinc/31/69/74/358316974.db2.gz XHAUFPUPRRQMKR-UHFFFAOYSA-N 0 2 220.228 0.699 10 30 BCEELN C#CC[N@@H+](CC(=O)[O-])Cc1ccccn1 ZINC000086140856 358418994 /nfs/dbraw/zinc/41/89/94/358418994.db2.gz PVYCKEQBSACDNW-UHFFFAOYSA-N 0 2 204.229 0.601 10 30 BCEELN C#CC[N@H+](CC(=O)[O-])Cc1ccccn1 ZINC000086140856 358419000 /nfs/dbraw/zinc/41/90/00/358419000.db2.gz PVYCKEQBSACDNW-UHFFFAOYSA-N 0 2 204.229 0.601 10 30 BCEELN C=C(Br)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569789 361564192 /nfs/dbraw/zinc/56/41/92/361564192.db2.gz RGGITBGMKQAFJX-UHFFFAOYSA-N 0 2 220.066 0.911 10 30 BCEELN CN(C)c1cccc(NC(=O)C[N+](=O)[O-])c1 ZINC000164372597 384728466 /nfs/dbraw/zinc/72/84/66/384728466.db2.gz AYIJRCLTAOKKBK-UHFFFAOYSA-N 0 2 223.232 0.968 10 30 BCEELN C/[N+](O)=C1/C[C@H](C(=O)[O-])Oc2ccc(F)cc21 ZINC000575332105 386682470 /nfs/dbraw/zinc/68/24/70/386682470.db2.gz GXFLDWQNKYDQGB-SEEODLKFSA-O 0 2 240.210 0.882 10 30 BCEELN COC(=O)Cc1cc(C#N)c(O)cc1[N+](=O)[O-] ZINC000575391254 386958011 /nfs/dbraw/zinc/95/80/11/386958011.db2.gz BTZDMNBWXONJKM-UHFFFAOYSA-N 0 2 236.183 0.888 10 30 BCEELN COC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1O ZINC000575391483 386960693 /nfs/dbraw/zinc/96/06/93/386960693.db2.gz JNEFRLODCNLHFK-UHFFFAOYSA-N 0 2 236.183 0.888 10 30 BCEELN COC(=O)Cc1c(O)cc([N+](=O)[O-])cc1C#N ZINC000575391943 386964191 /nfs/dbraw/zinc/96/41/91/386964191.db2.gz XMFLTFMQIINKCJ-UHFFFAOYSA-N 0 2 236.183 0.888 10 30 BCEELN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1Cc1ccccc1 ZINC000097695947 397949434 /nfs/dbraw/zinc/94/94/34/397949434.db2.gz MLDMNIJSNQJKDZ-VHSXEESVSA-N 0 2 245.307 0.742 10 30 BCEELN N#CC1C(=O)NC(=S)N[C@@H]1Cc1ccccc1 ZINC000097695947 397949438 /nfs/dbraw/zinc/94/94/38/397949438.db2.gz MLDMNIJSNQJKDZ-VHSXEESVSA-N 0 2 245.307 0.742 10 30 BCEELN C#CC[NH2+][C@@]1(C(=O)[O-])COc2cc(O)ccc21 ZINC000051963668 166190295 /nfs/dbraw/zinc/19/02/95/166190295.db2.gz XLWSJRUNSQEXCD-LBPRGKRZSA-N 0 2 233.223 0.287 10 30 BCEELN CCOC(=O)C(C#N)[C@@H](C)C(=O)OCC ZINC000001695177 170269723 /nfs/dbraw/zinc/26/97/23/170269723.db2.gz YGEGVBWONVKDHX-SFYZADRCSA-N 0 2 213.233 0.888 10 30 BCEELN CCOC(=O)[C@H](C)[C@H](C#N)C(=O)OCC ZINC000001695177 170269724 /nfs/dbraw/zinc/26/97/24/170269724.db2.gz YGEGVBWONVKDHX-SFYZADRCSA-N 0 2 213.233 0.888 10 30 BCEELN CCc1ccc(S(=O)(=O)N=C(N)O)cc1 ZINC000026481435 524009133 /nfs/dbraw/zinc/00/91/33/524009133.db2.gz WNKXODCQOYNQBC-UHFFFAOYSA-N 0 2 228.273 0.810 10 30 BCEELN N#Cc1ccsc1NS(N)(=O)=O ZINC000158631459 344703253 /nfs/dbraw/zinc/70/32/53/344703253.db2.gz ZJIJWIOSVWZNMQ-UHFFFAOYSA-N 0 2 203.248 0.235 10 30 BCEELN CC(F)(F)C(=O)[C@H](C#N)S(C)(=O)=O ZINC000300851695 537865979 /nfs/dbraw/zinc/86/59/79/537865979.db2.gz HIKSFCOMPJAWTB-BYPYZUCNSA-N 0 2 211.189 0.147 10 30 BCEELN CC(F)(F)C(=O)C(C#N)S(C)(=O)=O ZINC000300851695 537865988 /nfs/dbraw/zinc/86/59/88/537865988.db2.gz HIKSFCOMPJAWTB-BYPYZUCNSA-N 0 2 211.189 0.147 10 30 BCEELN COc1ccc(N/C(=N\O)c2nonc2N)cc1 ZINC000144589792 345922664 /nfs/dbraw/zinc/92/26/64/345922664.db2.gz JUTGCCOYDWUQNZ-UHFFFAOYSA-N 0 2 249.230 0.908 10 30 BCEELN C[C@@H]1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)O1 ZINC000159622351 350955602 /nfs/dbraw/zinc/95/56/02/350955602.db2.gz DJUIXGWGOCGZIO-MUWHJKNJSA-N 0 2 245.242 0.659 10 30 BCEELN C=C(Br)Cn1c(=O)cc(O)[nH]c1=O ZINC000168410187 355794626 /nfs/dbraw/zinc/79/46/26/355794626.db2.gz UIWUHKXHDNHDEO-UHFFFAOYSA-N 0 2 247.048 0.151 10 30 BCEELN C=C(Br)Cn1c(O)cc(=O)[nH]c1=O ZINC000168410187 355794630 /nfs/dbraw/zinc/79/46/30/355794630.db2.gz UIWUHKXHDNHDEO-UHFFFAOYSA-N 0 2 247.048 0.151 10 30 BCEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](COCC)C1 ZINC000629371858 361021373 /nfs/dbraw/zinc/02/13/73/361021373.db2.gz NMGMLTKADFLVPC-VHSXEESVSA-N 0 2 229.276 0.363 10 30 BCEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](COCC)C1 ZINC000629371858 361021376 /nfs/dbraw/zinc/02/13/76/361021376.db2.gz NMGMLTKADFLVPC-VHSXEESVSA-N 0 2 229.276 0.363 10 30 BCEELN C=CCCC[N@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643881229 384720529 /nfs/dbraw/zinc/72/05/29/384720529.db2.gz HKGURQXRSCPALK-SECBINFHSA-N 0 2 236.275 0.513 10 30 BCEELN C=CCCC[N@@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643881229 384720537 /nfs/dbraw/zinc/72/05/37/384720537.db2.gz HKGURQXRSCPALK-SECBINFHSA-N 0 2 236.275 0.513 10 30 BCEELN C[C@@H](C#N)C(=O)[C@@H]1CCCS1(=O)=O ZINC000575493749 387270089 /nfs/dbraw/zinc/27/00/89/387270089.db2.gz UHXOYOUDKVXTHN-BQBZGAKWSA-N 0 2 201.247 0.292 10 30 BCEELN CC(C#N)C(=O)[C@@H]1CCCS1(=O)=O ZINC000575493749 387270092 /nfs/dbraw/zinc/27/00/92/387270092.db2.gz UHXOYOUDKVXTHN-BQBZGAKWSA-N 0 2 201.247 0.292 10 30 BCEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](C(C)C)C1 ZINC000652420211 411240000 /nfs/dbraw/zinc/24/00/00/411240000.db2.gz BLCOISRNQGMDNH-UWVGGRQHSA-N 0 2 213.277 0.982 10 30 BCEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](C(C)C)C1 ZINC000652420211 411240005 /nfs/dbraw/zinc/24/00/05/411240005.db2.gz BLCOISRNQGMDNH-UWVGGRQHSA-N 0 2 213.277 0.982 10 30 BCEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](C(C)C)C1 ZINC000652420210 411240531 /nfs/dbraw/zinc/24/05/31/411240531.db2.gz BLCOISRNQGMDNH-NXEZZACHSA-N 0 2 213.277 0.982 10 30 BCEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C(C)C)C1 ZINC000652420210 411240533 /nfs/dbraw/zinc/24/05/33/411240533.db2.gz BLCOISRNQGMDNH-NXEZZACHSA-N 0 2 213.277 0.982 10 30 BCEELN COc1cccc(N/C(=N\O)c2nonc2N)c1 ZINC000045257099 175275130 /nfs/dbraw/zinc/27/51/30/175275130.db2.gz YLOLMSSPFLTQPK-UHFFFAOYSA-N 0 2 249.230 0.908 10 30 BCEELN COC(=O)[C@H](C#N)NC(=O)OC(C)(C)C ZINC000238374842 536589831 /nfs/dbraw/zinc/58/98/31/536589831.db2.gz MSCUSXADVNMZEX-LURJTMIESA-N 0 2 214.221 0.576 10 30 BCEELN COC(=O)C(C#N)NC(=O)OC(C)(C)C ZINC000238374842 536589855 /nfs/dbraw/zinc/58/98/55/536589855.db2.gz MSCUSXADVNMZEX-LURJTMIESA-N 0 2 214.221 0.576 10 30 BCEELN C#C[C@H](CO)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757175527 586432930 /nfs/dbraw/zinc/43/29/30/586432930.db2.gz ABZHAXFEDHPJGY-MRVPVSSYSA-N 0 2 220.228 0.494 10 30 BCEELN C=CCOCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956905 538902455 /nfs/dbraw/zinc/90/24/55/538902455.db2.gz JGMIOABXOCNGTQ-UHFFFAOYSA-N 0 2 209.192 0.499 10 30 BCEELN C[C@@H]1OCC[C@@H]1NC(=O)N1CCCO1 ZINC000329622261 136367927 /nfs/dbraw/zinc/36/79/27/136367927.db2.gz RTCDZIXSZCOVQN-YUMQZZPRSA-N 0 2 200.238 0.715 10 30 BCEELN C[C@@H]1OCC[C@H]1NC(=O)N1CCCO1 ZINC000329622260 136367986 /nfs/dbraw/zinc/36/79/86/136367986.db2.gz RTCDZIXSZCOVQN-JGVFFNPUSA-N 0 2 200.238 0.715 10 30 BCEELN N#Cc1cnc(CC(F)(F)F)[nH]c1=O ZINC000168311937 346733763 /nfs/dbraw/zinc/73/37/63/346733763.db2.gz XFTOVWCOVSWOOX-UHFFFAOYSA-N 0 2 203.123 0.746 10 30 BCEELN C=C(C)CN(CC)C(=O)C[N@H+](CC)CC(=O)[O-] ZINC000038017900 188007421 /nfs/dbraw/zinc/00/74/21/188007421.db2.gz SQKITQRBYQJWGD-UHFFFAOYSA-N 0 2 242.319 0.818 10 30 BCEELN C=C(C)CN(CC)C(=O)C[N@@H+](CC)CC(=O)[O-] ZINC000038017900 188007423 /nfs/dbraw/zinc/00/74/23/188007423.db2.gz SQKITQRBYQJWGD-UHFFFAOYSA-N 0 2 242.319 0.818 10 30 BCEELN N#Cc1c(N)c(Br)c(N)[nH]c1=O ZINC000082295758 181077150 /nfs/dbraw/zinc/07/71/50/181077150.db2.gz GDBHOLQEYMZHJK-UHFFFAOYSA-N 0 2 229.037 0.173 10 30 BCEELN CC(=O)Nc1ncnc2n[nH]c(C#N)c21 ZINC000004771867 384949521 /nfs/dbraw/zinc/94/95/21/384949521.db2.gz OXEMELLXPYSEMF-UHFFFAOYSA-N 0 2 202.177 0.183 10 30 BCEELN COC(=O)Cc1cc([N+](=O)[O-])cc(O)c1C#N ZINC000575391748 386964777 /nfs/dbraw/zinc/96/47/77/386964777.db2.gz NSAGTWFZTKGOBG-UHFFFAOYSA-N 0 2 236.183 0.888 10 30 BCEELN COC(=O)Cc1c(O)ccc([N+](=O)[O-])c1C#N ZINC000575391779 386964923 /nfs/dbraw/zinc/96/49/23/386964923.db2.gz OQGCSULYSXOPPM-UHFFFAOYSA-N 0 2 236.183 0.888 10 30 BCEELN CS(=O)(=O)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000035962996 387237849 /nfs/dbraw/zinc/23/78/49/387237849.db2.gz WKBFAFNFZIJZPQ-UHFFFAOYSA-N 0 2 241.228 0.838 10 30 BCEELN N#C[C@@H]1C(=O)NC(=O)NC12CCCCC2 ZINC000584623286 398079000 /nfs/dbraw/zinc/07/90/00/398079000.db2.gz YWAPPVZJLCUAMB-SSDOTTSWSA-N 0 2 207.233 0.668 10 30 BCEELN C#CC[NH2+][C@]1(C(=O)[O-])COc2cc(O)ccc21 ZINC000051963666 166193897 /nfs/dbraw/zinc/19/38/97/166193897.db2.gz XLWSJRUNSQEXCD-GFCCVEGCSA-N 0 2 233.223 0.287 10 30 BCEELN CCn1cc(NS(=O)(=O)CC#N)cn1 ZINC000044509720 345099780 /nfs/dbraw/zinc/09/97/80/345099780.db2.gz ARYCXPPVPYBSKZ-UHFFFAOYSA-N 0 2 214.250 0.168 10 30 BCEELN C[C@H]1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)O1 ZINC000159622251 350955825 /nfs/dbraw/zinc/95/58/25/350955825.db2.gz DJUIXGWGOCGZIO-IMTBSYHQSA-N 0 2 245.242 0.659 10 30 BCEELN 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