smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]/N=C(\CC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000006889593 170253630 /nfs/dbraw/zinc/25/36/30/170253630.db2.gz GJFDBPPJJPSIDG-HTXNQAPBSA-N -1 3 269.388 4.471 10 30 CIEEHM CCc1ccc([C@H](C)/N=C/c2ccccc2[O-])cc1 ZINC000004948017 170044524 /nfs/dbraw/zinc/04/45/24/170044524.db2.gz JIBAUODUGPAPES-HTMJNSLASA-N -1 3 253.345 4.135 10 30 CIEEHM C/C(=N\[O-])c1ccc(OCc2cccc(Cl)c2)cc1 ZINC000022150338 171358222 /nfs/dbraw/zinc/35/82/22/171358222.db2.gz WADNUSQJTXUTPQ-GZTJUZNOSA-N -1 3 275.735 4.117 10 30 CIEEHM CCCCC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000027979641 171541425 /nfs/dbraw/zinc/54/14/25/171541425.db2.gz HPMQLYXYYYDYQR-UHFFFAOYSA-N -1 3 281.355 4.170 10 30 CIEEHM [O-]c1ccc2ccccc2c1/C=N/OCc1ccccc1 ZINC000006282262 170188219 /nfs/dbraw/zinc/18/82/19/170188219.db2.gz FNTOIKXYMNGFRW-XDHOZWIPSA-N -1 3 277.323 4.096 10 30 CIEEHM N#CC(=C([O-])c1ccccc1)c1c(Cl)cccc1Cl ZINC000037343979 173143298 /nfs/dbraw/zinc/14/32/98/173143298.db2.gz FDTBOXSJUKPRIU-LLVKDONJSA-N -1 3 290.149 4.483 10 30 CIEEHM COc1ccc(/C(CC23CC4CC(CC(C4)C2)C3)=N\[O-])cc1 ZINC000012504672 523367048 /nfs/dbraw/zinc/36/70/48/523367048.db2.gz WZCKOEWWCQVWMI-ZZEZOPTASA-N -1 3 299.414 4.480 10 30 CIEEHM N#CC(=C([O-])c1cc(Cl)ccc1F)c1cccs1 ZINC000052902822 526492304 /nfs/dbraw/zinc/49/23/04/526492304.db2.gz XGQMVHRAYANEBY-SNVBAGLBSA-N -1 3 279.723 4.031 10 30 CIEEHM COc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1[O-] ZINC000000297748 169600963 /nfs/dbraw/zinc/60/09/63/169600963.db2.gz QXQNEMZFEQOVMP-CAOOACKPSA-N -1 3 296.153 4.458 10 30 CIEEHM C/C(=N\[O-])c1ccc(NC(=O)CCC2CCCCC2)cc1 ZINC000021517855 171313975 /nfs/dbraw/zinc/31/39/75/171313975.db2.gz QFYVPNONOPBCJJ-CPNJWEJPSA-N -1 3 288.391 4.184 10 30 CIEEHM CCCCCCCCC[C@@](N)(C(=O)[O-])c1ccccc1 ZINC000043552680 175064909 /nfs/dbraw/zinc/06/49/09/175064909.db2.gz XFEINUPDUHHDHE-KRWDZBQOSA-N -1 3 277.408 4.066 10 30 CIEEHM C=CCc1cc(-c2cccc([N+](=O)[O-])c2)cc(CC=C)c1[O-] ZINC000072114526 176318484 /nfs/dbraw/zinc/31/84/84/176318484.db2.gz MQCDOBCFHUVTDL-UHFFFAOYSA-N -1 3 295.338 4.424 10 30 CIEEHM Cc1ccsc1C([O-])=C(C#N)c1ccc(F)cc1Cl ZINC000062610565 525829802 /nfs/dbraw/zinc/82/98/02/525829802.db2.gz NLEARYQJSYMVRP-NSHDSACASA-N -1 3 293.750 4.339 10 30 CIEEHM N#Cc1cccc(NCc2c([O-])ccc3ccccc32)c1 ZINC000019922045 170929256 /nfs/dbraw/zinc/92/92/56/170929256.db2.gz AMSQXCRVRPPTDB-UHFFFAOYSA-N -1 3 274.323 4.029 10 30 CIEEHM C/C(=N\[O-])c1cccc(NC(=O)CCC2CCCCC2)c1 ZINC000021008824 171285522 /nfs/dbraw/zinc/28/55/22/171285522.db2.gz FHGFRUBPRYIOEW-CPNJWEJPSA-N -1 3 288.391 4.184 10 30 CIEEHM CCCCCCCCCCOC(=O)c1ccc([O-])c(O)c1 ZINC000043366202 175027084 /nfs/dbraw/zinc/02/70/84/175027084.db2.gz IFNDOUMKRMLNES-UHFFFAOYSA-N -1 3 294.391 4.395 10 30 CIEEHM N#CC(=C([O-])c1csc2ccccc12)c1cccs1 ZINC000052902992 526508448 /nfs/dbraw/zinc/50/84/48/526508448.db2.gz CEQNTPVXWOBDCK-NSHDSACASA-N -1 3 283.377 4.453 10 30 CIEEHM CC(C)C1=CC(=Nc2ccc([O-])cc2)C=C(C(C)C)C1=O ZINC000005726917 170133974 /nfs/dbraw/zinc/13/39/74/170133974.db2.gz IJAYLDCYKOVEQI-UHFFFAOYSA-N -1 3 283.371 4.212 10 30 CIEEHM N#CC(=C([O-])c1ccccc1)c1c(Cl)cccc1Cl ZINC000037343977 173143237 /nfs/dbraw/zinc/14/32/37/173143237.db2.gz FDTBOXSJUKPRIU-NSHDSACASA-N -1 3 290.149 4.483 10 30 CIEEHM Cc1ccc(C([O-])=C(C#N)c2ccc(F)cc2Cl)s1 ZINC000062610401 526240665 /nfs/dbraw/zinc/24/06/65/526240665.db2.gz CHLGRZWMKYUTQG-LLVKDONJSA-N -1 3 293.750 4.339 10 30 CIEEHM CCc1ccc([C@@H](C)/N=C/c2ccccc2[O-])cc1 ZINC000004948014 170044352 /nfs/dbraw/zinc/04/43/52/170044352.db2.gz JIBAUODUGPAPES-RNEAKCBISA-N -1 3 253.345 4.135 10 30 CIEEHM CCN(CC)c1ccc(/C=N/c2ccc(F)cc2)c([O-])c1 ZINC000005227197 170077800 /nfs/dbraw/zinc/07/78/00/170077800.db2.gz ZPQUMJMUWIXFQQ-XDHOZWIPSA-N -1 3 286.350 4.128 10 30 CIEEHM C[C@@H]1CCC[C@@H](Sc2cc(Cl)ccc2/C(N)=N/[O-])C1 ZINC000062789774 524319794 /nfs/dbraw/zinc/31/97/94/524319794.db2.gz OFHXARBXVWMRKU-MWLCHTKSSA-N -1 3 298.839 4.105 10 30 CIEEHM N#CC(=C([O-])c1ccc(F)cc1Cl)c1cccs1 ZINC000052902668 526493306 /nfs/dbraw/zinc/49/33/06/526493306.db2.gz FQDSXPTWACGIRL-SNVBAGLBSA-N -1 3 279.723 4.031 10 30 CIEEHM COc1ccc(/N=C(\C)c2cc(Cl)ccc2[O-])cc1 ZINC000004996524 170051771 /nfs/dbraw/zinc/05/17/71/170051771.db2.gz VTDKYFFIRYQHCO-LICLKQGHSA-N -1 3 275.735 4.195 10 30 CIEEHM C[C@@H]1CCC[C@H](Sc2cc(Cl)ccc2/C(N)=N/[O-])C1 ZINC000062789772 524412689 /nfs/dbraw/zinc/41/26/89/524412689.db2.gz OFHXARBXVWMRKU-KOLCDFICSA-N -1 3 298.839 4.105 10 30 CIEEHM Cc1ccc(C([O-])=C(C#N)c2ccc(F)cc2Cl)s1 ZINC000062610398 526239866 /nfs/dbraw/zinc/23/98/66/526239866.db2.gz CHLGRZWMKYUTQG-NSHDSACASA-N -1 3 293.750 4.339 10 30 CIEEHM C/C(=N\[O-])c1ccc(OCc2ccccc2Cl)cc1 ZINC000020547897 171245426 /nfs/dbraw/zinc/24/54/26/171245426.db2.gz GTBIJOFFMKZXJL-GZTJUZNOSA-N -1 3 275.735 4.117 10 30 CIEEHM C/C(=N\[O-])c1ccccc1NC(=O)CCC1CCCCC1 ZINC000021024369 171290712 /nfs/dbraw/zinc/29/07/12/171290712.db2.gz GPZOGBKGWRLJTC-CPNJWEJPSA-N -1 3 288.391 4.184 10 30 CIEEHM CCSc1ccc(-c2cc([O-])cc(C#N)c2)cc1 ZINC000065341552 175711310 /nfs/dbraw/zinc/71/13/10/175711310.db2.gz BIYCSXDKFWMZDY-UHFFFAOYSA-N -1 3 255.342 4.043 10 30 CIEEHM Cc1ccccc1COc1ccc(/C=N/[O-])cc1Cl ZINC000253567799 328115645 /nfs/dbraw/zinc/11/56/45/328115645.db2.gz KLXHGFPBNLOTAZ-RQZCQDPDSA-N -1 3 275.735 4.036 10 30 CIEEHM Cc1ccsc1C([O-])=C(C#N)c1ccc(F)cc1Cl ZINC000062610567 525829962 /nfs/dbraw/zinc/82/99/62/525829962.db2.gz NLEARYQJSYMVRP-LLVKDONJSA-N -1 3 293.750 4.339 10 30 CIEEHM Cc1cc([O-])cc(Oc2cc(Cl)cc(C#N)c2)c1 ZINC000090562949 180004542 /nfs/dbraw/zinc/00/45/42/180004542.db2.gz MUSJIJQUFWIQTJ-UHFFFAOYSA-N -1 3 259.692 4.018 10 30 CIEEHM C/C(=N\[O-])c1cc(C)ccc1OCc1ccc(C)cc1 ZINC000035629160 172309131 /nfs/dbraw/zinc/30/91/31/172309131.db2.gz YYJRLBBCJZMEKD-NBVRZTHBSA-N -1 3 269.344 4.081 10 30 CIEEHM C[C@H]1CCC[C@@H](Sc2cc(Cl)ccc2/C(N)=N/[O-])C1 ZINC000062789775 524153420 /nfs/dbraw/zinc/15/34/20/524153420.db2.gz OFHXARBXVWMRKU-GXSJLCMTSA-N -1 3 298.839 4.105 10 30 CIEEHM N#CC(=C([O-])c1cc(Cl)ccc1F)c1cccs1 ZINC000052902824 526507792 /nfs/dbraw/zinc/50/77/92/526507792.db2.gz XGQMVHRAYANEBY-JTQLQIEISA-N -1 3 279.723 4.031 10 30 CIEEHM N#Cc1cc(Cl)ccc1Sc1ccc([O-])cc1 ZINC000052859062 526553983 /nfs/dbraw/zinc/55/39/83/526553983.db2.gz ODEZCUSHZRNPDU-UHFFFAOYSA-N -1 3 261.733 4.068 10 30 CIEEHM N#Cc1cc(Cl)cc(Oc2cc([O-])ccc2Cl)c1 ZINC000090562955 180004509 /nfs/dbraw/zinc/00/45/09/180004509.db2.gz NAVPJHCIAUECMN-UHFFFAOYSA-N -1 3 280.110 4.363 10 30 CIEEHM CCCCCCCCCC[C@@H]1N[C@@H](C(=O)[O-])CCS1 ZINC000043393910 175034689 /nfs/dbraw/zinc/03/46/89/175034689.db2.gz CXTNXTRJHSQDHF-ZIAGYGMSSA-N -1 3 287.469 4.023 10 30 CIEEHM N#CC(=C([O-])c1ccc(F)cc1Cl)c1cccs1 ZINC000052902670 526507500 /nfs/dbraw/zinc/50/75/00/526507500.db2.gz FQDSXPTWACGIRL-JTQLQIEISA-N -1 3 279.723 4.031 10 30 CIEEHM O=C1C=Cc2cc(O)c([O-])c3c(-c4ccccc4)ccc1c23 ZINC000003650585 560189288 /nfs/dbraw/zinc/18/92/88/560189288.db2.gz PLZOCIOZMOKLDX-UHFFFAOYSA-N -1 3 288.302 4.128 10 30 in-vitro CIEEHM CC(C)C1=CC(=Nc2cccc([O-])c2)C=C(C(C)C)C1=O ZINC000005726920 170134216 /nfs/dbraw/zinc/13/42/16/170134216.db2.gz YZHDTKSJBHFGSZ-UHFFFAOYSA-N -1 3 283.371 4.212 10 30 CIEEHM CCc1ccc(COc2ccc(/C(C)=N/[O-])cc2)s1 ZINC000021007785 171285294 /nfs/dbraw/zinc/28/52/94/171285294.db2.gz KWOQEYUCLRGDBC-LFIBNONCSA-N -1 3 275.373 4.088 10 30 CIEEHM C/C(=N\[O-])c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000021501329 171305499 /nfs/dbraw/zinc/30/54/99/171305499.db2.gz SDBGSPRLWUMBOH-GZTJUZNOSA-N -1 3 275.735 4.117 10 30 CIEEHM CCCCOc1c(/C(C)=N/[O-])ccc2ccccc21 ZINC000035427582 172195472 /nfs/dbraw/zinc/19/54/72/172195472.db2.gz UJLBFDBEPZMPPM-SFQUDFHCSA-N -1 3 257.333 4.217 10 30 CIEEHM C[C@H]1CCC[C@H](Sc2cc(Cl)ccc2/C(N)=N/[O-])C1 ZINC000062789773 524212230 /nfs/dbraw/zinc/21/22/30/524212230.db2.gz OFHXARBXVWMRKU-ONGXEEELSA-N -1 3 298.839 4.105 10 30 CIEEHM N#CC(=C([O-])c1csc2ccccc12)c1cccs1 ZINC000052902994 526495439 /nfs/dbraw/zinc/49/54/39/526495439.db2.gz CEQNTPVXWOBDCK-LLVKDONJSA-N -1 3 283.377 4.453 10 30 CIEEHM C(=N[N-]c1nc2ccccc2o1)c1cccc2ccccc12 ZINC000005777393 170139661 /nfs/dbraw/zinc/13/96/61/170139661.db2.gz XRRAXQAGOIVNHT-XDHOZWIPSA-N -1 3 287.322 4.427 10 30 CIEEHM CC(C)c1nc2cc(N=Cc3ccccc3[O-])ccc2[nH]1 ZINC000005911491 170154586 /nfs/dbraw/zinc/15/45/86/170154586.db2.gz BCSUWKSSAXOQSU-VCHYOVAHSA-N -1 3 279.343 4.143 10 30 CIEEHM [O-]c1ccc(Cl)cc1/C=N\CCC1=CCCCC1 ZINC000005943835 170159912 /nfs/dbraw/zinc/15/99/12/170159912.db2.gz FQGOOIOTVZKCRQ-BOPFTXTBSA-N -1 3 263.768 4.355 10 30 CIEEHM Cc1c([O-])cccc1Oc1cccc(Cl)c1C#N ZINC000052907072 525881766 /nfs/dbraw/zinc/88/17/66/525881766.db2.gz HYPOPVCKVPYFJZ-UHFFFAOYSA-N -1 3 259.692 4.018 10 30 CIEEHM