smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000001087381 203882637 /nfs/dbraw/zinc/88/26/37/203882637.db2.gz WKKWSEXHLVCNFV-UHFFFAOYSA-N -2 0 398.400 2.228 40 0 GEABRL CC(C)C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1)C(=O)[O-] ZINC000005633010 204142452 /nfs/dbraw/zinc/14/24/52/204142452.db2.gz KGDMZJKTQZJIOW-HOTGVXAUSA-N -2 0 392.452 2.145 40 0 GEABRL Cc1c([N-]S(=O)(=O)c2cc(F)c(C)c(C(=O)[O-])c2)cnn1C1CCOCC1 ZINC000647133944 570678747 /nfs/dbraw/zinc/67/87/47/570678747.db2.gz RJIVMLIRBZXKCP-UHFFFAOYSA-N -2 0 397.428 2.490 40 0 GEABRL COc1ccc(-c2nn(-c3ccc(C(=O)[O-])cc3)cc2C(=O)NCC(=O)[O-])cc1 ZINC000072238877 206209044 /nfs/dbraw/zinc/20/90/44/206209044.db2.gz HBKGUHSVTTZGAE-UHFFFAOYSA-N -2 0 395.371 2.061 40 0 GEABRL O=C([O-])CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000408594186 231071694 /nfs/dbraw/zinc/07/16/94/231071694.db2.gz SUCICZLMDHCMCR-WUXMJOGZSA-N -2 0 390.735 2.276 40 0 GEABRL O=C(C=C([O-])c1ccccc1)N1CCN(C(=O)C=C([O-])c2ccccc2)CC1 ZINC000001672215 203917194 /nfs/dbraw/zinc/91/71/94/203917194.db2.gz HOBZEFQWZFBLOD-UHFFFAOYSA-N -2 0 378.428 2.203 40 0 GEABRL CC(C)C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c1)C(=O)[O-] ZINC000005633012 204143377 /nfs/dbraw/zinc/14/33/77/204143377.db2.gz IMIOVBLUUIUVNL-HOTGVXAUSA-N -2 0 392.452 2.145 40 0 GEABRL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccs1 ZINC000013948403 570807770 /nfs/dbraw/zinc/80/77/70/570807770.db2.gz YJDAMEZHJGXAQJ-UHFFFAOYSA-N -2 0 396.475 2.140 40 0 GEABRL CC(C)C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c1)C(=O)[O-] ZINC000005633014 204142513 /nfs/dbraw/zinc/14/25/13/204142513.db2.gz IMIOVBLUUIUVNL-IYBDPMFKSA-N -2 0 392.452 2.145 40 0 GEABRL CCOc1cc(NC(=O)CCC(=O)[O-])c(OCC)cc1NC(=O)CCC(=O)[O-] ZINC000004553906 205748720 /nfs/dbraw/zinc/74/87/20/205748720.db2.gz DYYUAWVMKNQJHH-UHFFFAOYSA-N -2 0 396.396 2.091 40 0 GEABRL O=C([O-])C(Cc1ccccc1)=N[P@](=O)([O-])NC(O)OCc1ccccc1 ZINC000001585250 206387388 /nfs/dbraw/zinc/38/73/88/206387388.db2.gz UZSVFLBMLPVYPX-OAHLLOKOSA-N -2 0 378.321 2.299 40 0 GEABRL CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)nc1C ZINC000223372651 570462613 /nfs/dbraw/zinc/46/26/13/570462613.db2.gz XDDIIHOPDWVUBG-UHFFFAOYSA-N -2 0 388.398 2.266 40 0 GEABRL O=C([O-])[C@H]1CC(=O)N(c2cc(Br)c([O-])c(Br)c2)C1 ZINC000045953706 206264442 /nfs/dbraw/zinc/26/44/42/206264442.db2.gz DVHWOTHLVVCCMJ-YFKPBYRVSA-N -2 0 379.004 2.355 40 0 GEABRL O=C([O-])/C=C\C(=O)Nc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)[O-])cc2)cc1 ZINC000031628689 207384693 /nfs/dbraw/zinc/38/46/93/207384693.db2.gz UEPLPNFSKRYEKO-HWAYABPNSA-N -2 0 394.383 2.436 40 0 GEABRL COc1ccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(OC)c1 ZINC000217728392 570320632 /nfs/dbraw/zinc/32/06/32/570320632.db2.gz VVEMMJHFUSCIPK-UHFFFAOYSA-N -2 0 375.333 2.118 40 0 GEABRL O=S(=O)([N-]c1nsnc1[N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000082086836 207622936 /nfs/dbraw/zinc/62/29/36/207622936.db2.gz FYVOBBKARDEPMX-UHFFFAOYSA-N -2 0 396.475 2.140 40 0 GEABRL C/C=C/C(c1c([O-])c2cccnc2[nH]c1=O)c1c([O-])c2cccnc2[nH]c1=O ZINC000006158009 209635843 /nfs/dbraw/zinc/63/58/43/209635843.db2.gz REGYJRCHVARYNM-GORDUTHDSA-N -2 0 376.372 2.279 40 0 GEABRL O=C([O-])/C=C/C(=O)Nc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)[O-])cc2)cc1 ZINC000031628692 570505432 /nfs/dbraw/zinc/50/54/32/570505432.db2.gz UEPLPNFSKRYEKO-DSOJMZEYSA-N -2 0 394.383 2.436 40 0 GEABRL CCOC(=O)c1ccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000217728993 570320629 /nfs/dbraw/zinc/32/06/29/570320629.db2.gz UDPCCHNLZJNMSM-UHFFFAOYSA-N -2 0 387.344 2.277 40 0 GEABRL O=C([O-])Cc1ccc(CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1 ZINC000003784710 560189468 /nfs/dbraw/zinc/18/94/68/560189468.db2.gz OIQJTMMAMWFMQR-MRXNPFEDSA-N -2 0 386.429 2.224 40 0 in-vitro GEABRL O=C([O-])CSCC(=O)c1ccc([N-]S(=O)(=O)Oc2ccccc2)cc1 ZINC000020458638 531583981 /nfs/dbraw/zinc/58/39/81/531583981.db2.gz BQWBQCVOBOLUDU-UHFFFAOYSA-N -2 0 381.431 2.423 40 0 GEABRL O=C([O-])C(Cc1ccccc1)=N[P@@](=O)([O-])NC(O)OCc1ccccc1 ZINC000001585251 209333823 /nfs/dbraw/zinc/33/38/23/209333823.db2.gz UZSVFLBMLPVYPX-HNNXBMFYSA-N -2 0 378.321 2.299 40 0 GEABRL O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)[N-]OCc1ccccc1 ZINC000026895434 570429673 /nfs/dbraw/zinc/42/96/73/570429673.db2.gz DJBNJBTZHPRSPC-KRWDZBQOSA-N -2 0 386.404 2.394 40 0 GEABRL CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)nc1C ZINC000223257019 570453828 /nfs/dbraw/zinc/45/38/28/570453828.db2.gz VMAUTHSUMWOBQJ-UHFFFAOYSA-N -2 0 398.462 2.446 40 0 GEABRL Cc1nn(-c2ccc(S(=O)(=O)[O-])cc2)c(Nc2ccccc2C(=O)[O-])c1N ZINC000255189011 570744622 /nfs/dbraw/zinc/74/46/22/570744622.db2.gz NDVGTABVAPAGJU-UHFFFAOYSA-N -2 0 388.405 2.451 40 0 GEABRL CC(C)C[C@@H](NC(=O)c1ccc(C(=O)N[C@H](CC(C)C)C(=O)[O-])cc1)C(=O)[O-] ZINC000005633115 570449388 /nfs/dbraw/zinc/44/93/88/570449388.db2.gz KGDMZJKTQZJIOW-HZPDHXFCSA-N -2 0 392.452 2.145 40 0 GEABRL Cc1cc(C)cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])c1 ZINC000034293375 642505364 /nfs/dbraw/zinc/50/53/64/642505364.db2.gz TXOYNQICHFKDKE-UHFFFAOYSA-N -2 0 393.527 2.446 40 0 GEABRL O=C([O-])Cc1ccc(CCOc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc1 ZINC000001482949 212247802 /nfs/dbraw/zinc/24/78/02/212247802.db2.gz OIQJTMMAMWFMQR-INIZCTEOSA-N -2 0 386.429 2.224 40 0 in-vitro GEABRL COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1/C=C/C(=O)[O-] ZINC000005392682 570253812 /nfs/dbraw/zinc/25/38/12/570253812.db2.gz ARMQRBDVCHNLGK-RMKNXTFCSA-N -2 0 377.374 2.292 40 0 GEABRL CC(C)C[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1)C(=O)[O-] ZINC000005633011 570449460 /nfs/dbraw/zinc/44/94/60/570449460.db2.gz KGDMZJKTQZJIOW-IYBDPMFKSA-N -2 0 392.452 2.145 40 0 GEABRL CCOC(=O)c1[n-]c(C(=O)O)c(C(=O)OCc2ccccc2)c1CCC(=O)[O-] ZINC000005796759 570273740 /nfs/dbraw/zinc/27/37/40/570273740.db2.gz PZMUOVYDWYRUGR-UHFFFAOYSA-N -2 0 389.360 2.264 40 0 GEABRL CC(C)C[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CC(C)C)C(=O)[O-])c1)C(=O)[O-] ZINC000005633117 570449410 /nfs/dbraw/zinc/44/94/10/570449410.db2.gz IMIOVBLUUIUVNL-HZPDHXFCSA-N -2 0 392.452 2.145 40 0 GEABRL CCOC(=O)c1sc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)nc1C ZINC000223371232 570462192 /nfs/dbraw/zinc/46/21/92/570462192.db2.gz LLCMAXOSUIQWRZ-UHFFFAOYSA-N -2 0 388.398 2.266 40 0 GEABRL