smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)C(F)(F)C(=O)N1CCOCC1 ZINC000000985429 350969933 /nfs/dbraw/zinc/96/99/33/350969933.db2.gz GKGLBCURBVWBDC-UHFFFAOYSA-N 0 2 244.219 -1.274 50 0 BAAALN O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000001078595 183007868 /nfs/dbraw/zinc/00/78/68/183007868.db2.gz WYXSYVWAUAUWLD-SHUUEZRQSA-N 0 2 245.191 -3.457 50 0 investigational BAAALN O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000001422321 183008018 /nfs/dbraw/zinc/00/80/18/183008018.db2.gz WYXSYVWAUAUWLD-RAZZTCBWSA-N 0 2 245.191 -3.457 50 0 in-vitro BAAALN Cn1c2nc(NN)nnc2c(=O)n(C)c1=O ZINC000002095024 363113422 /nfs/dbraw/zinc/11/34/22/363113422.db2.gz TYKZZOGNUXTXHQ-UHFFFAOYSA-N 0 2 223.196 -2.292 50 0 BAAALN O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1 ZINC000002149410 342716258 /nfs/dbraw/zinc/71/62/58/342716258.db2.gz NUFBIAUZAMHTSP-ZETCQYMHSA-N 0 2 225.266 -1.433 50 0 in-vitro BAAALN O=S(=O)([O-])C[C@H](O)C[NH+]1CCOCC1 ZINC000002149411 342716329 /nfs/dbraw/zinc/71/63/29/342716329.db2.gz NUFBIAUZAMHTSP-SSDOTTSWSA-N 0 2 225.266 -1.433 50 0 in-vitro BAAALN O=C([O-])C(=O)N1CC[NH+](CCO)CC1 ZINC000002457179 383967619 /nfs/dbraw/zinc/96/76/19/383967619.db2.gz ABBUFXWJBRTBBA-UHFFFAOYSA-N 0 2 202.210 -1.793 50 0 BAAALN CCOC(=O)CN1C(=O)NC(=O)C1=O ZINC000002567176 170218106 /nfs/dbraw/zinc/21/81/06/170218106.db2.gz AGEBXKKZQBCBAA-UHFFFAOYSA-N 0 2 200.150 -1.372 50 0 BAAALN O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003117816 183008042 /nfs/dbraw/zinc/00/80/42/183008042.db2.gz WYXSYVWAUAUWLD-UISOVIGQSA-N 0 2 245.191 -3.457 50 0 in-vitro BAAALN O=c1cnn([C@H]2O[C@@H](O)[C@@H](O)C[C@@H]2O)c(=O)[nH]1 ZINC000003985094 183008322 /nfs/dbraw/zinc/00/83/22/183008322.db2.gz FOQXRBMDKGMLOC-SUAKCOOASA-N 0 2 245.191 -3.109 50 0 BAAALN CCN1C(=O)C2=C(C(=O)OC)NN[C@@H]2C1=O ZINC000004031425 342741188 /nfs/dbraw/zinc/74/11/88/342741188.db2.gz GBRGNERCXLWGQU-WHFBIAKZSA-N 0 2 225.204 -1.508 50 0 BAAALN O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000004342821 183007786 /nfs/dbraw/zinc/00/77/86/183007786.db2.gz WYXSYVWAUAUWLD-HJEFZAFNSA-N 0 2 245.191 -3.457 50 0 in-vitro BAAALN CCOC(=O)C1=NN[C@H]2C(=O)NC(=O)C12 ZINC000004484374 170192033 /nfs/dbraw/zinc/19/20/33/170192033.db2.gz LWLGITAHISGTDL-QWWZWVQMSA-N 0 2 211.177 -1.010 50 0 BAAALN CCOC(=O)C1=C2C(=O)N(CC)C(=O)[C@@H]2NN1 ZINC000004503405 170192345 /nfs/dbraw/zinc/19/23/45/170192345.db2.gz VJLAIYYFIXSTTL-PHDIDXHHSA-N 0 2 239.231 -1.118 50 0 BAAALN O=c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000004686985 183007502 /nfs/dbraw/zinc/00/75/02/183007502.db2.gz WYXSYVWAUAUWLD-QMTIVRBISA-N 0 2 245.191 -3.457 50 0 BAAALN Nc1nc(OS(=O)(=O)[O-])c(N)c(N)[nH+]1 ZINC000005425214 342763976 /nfs/dbraw/zinc/76/39/76/342763976.db2.gz DJUGBKWOBAOTFA-UHFFFAOYSA-N 0 2 221.198 -1.595 50 0 in-vitro BAAALN CC(=O)Nc1c(O)[nH]c(=S)[nH]c1=O ZINC000005829542 384133538 /nfs/dbraw/zinc/13/35/38/384133538.db2.gz UXGDYJYUKVHOHF-UHFFFAOYSA-N 0 2 201.207 -1.978 50 0 BAAALN Cc1[nH][nH]c(=O)c1C1(O)C(=O)NC(=O)NC1=O ZINC000009420343 388433443 /nfs/dbraw/zinc/43/34/43/388433443.db2.gz PVJQOAYGDXDOQF-UHFFFAOYSA-N 0 2 240.175 -2.023 50 0 BAAALN O=c1cnn([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000011691713 183008027 /nfs/dbraw/zinc/00/80/27/183008027.db2.gz JBPNKDXGFWRDOM-HTPUFBNKSA-N 0 2 245.191 -3.457 50 0 BAAALN O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000013543796 183007671 /nfs/dbraw/zinc/00/76/71/183007671.db2.gz WYXSYVWAUAUWLD-XYXSHXKPSA-N 0 2 245.191 -3.457 50 0 in-vitro BAAALN CCN1C(=O)C2=C(C(=O)OC)NN[C@H]2C1=O ZINC000018144563 342932294 /nfs/dbraw/zinc/93/22/94/342932294.db2.gz GBRGNERCXLWGQU-RFZPGFLSSA-N 0 2 225.204 -1.508 50 0 BAAALN C[C@H](O)[C@H](O)C1=Nc2c([nH]c(N)nc2=O)NC1 ZINC000018181336 177013573 /nfs/dbraw/zinc/01/35/73/177013573.db2.gz FEMXZDUTFRTWPE-DZSWIPIPSA-N 0 2 239.235 -1.408 50 0 endogenous,in-man BAAALN O=S(=O)([O-])CCN1CC[NH+](CCO)CC1 ZINC000019203136 342943465 /nfs/dbraw/zinc/94/34/65/342943465.db2.gz JKMHFZQWWAIEOD-UHFFFAOYSA-N 0 2 238.309 -1.516 50 0 in-vitro BAAALN CCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O ZINC000019790612 169298420 /nfs/dbraw/zinc/29/84/20/169298420.db2.gz LYPKTTBSLULQJR-UHFFFAOYSA-N 0 2 213.193 -1.046 50 0 BAAALN O=c1[nH]c([O-])c(C[NH+]2CCOCC2)c(=O)[nH]1 ZINC000019797617 342958175 /nfs/dbraw/zinc/95/81/75/342958175.db2.gz YPXGGSJLJXAEPY-UHFFFAOYSA-N 0 2 227.220 -1.399 50 0 BAAALN C[NH+]1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020244718 173091651 /nfs/dbraw/zinc/09/16/51/173091651.db2.gz LTEMSUYSUQCRGJ-UHFFFAOYSA-N 0 2 222.266 -1.352 50 0 BAAALN [NH3+][C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000035679860 343301930 /nfs/dbraw/zinc/30/19/30/343301930.db2.gz XBXRWRFAJLQBJR-SECBINFHSA-N 0 2 213.281 -1.122 50 0 BAAALN [NH3+][C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000035679861 343301961 /nfs/dbraw/zinc/30/19/61/343301961.db2.gz XBXRWRFAJLQBJR-VIFPVBQESA-N 0 2 213.281 -1.122 50 0 BAAALN O=C1NC(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000036378396 343317039 /nfs/dbraw/zinc/31/70/39/343317039.db2.gz YKMXWWNVVFTAQV-SCSAIBSYSA-N 0 2 232.217 -1.748 50 0 BAAALN O=C1NC(=O)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000036378397 343316964 /nfs/dbraw/zinc/31/69/64/343316964.db2.gz YKMXWWNVVFTAQV-BYPYZUCNSA-N 0 2 232.217 -1.748 50 0 BAAALN O=C1[N-]C(=O)N(CCC[NH+]2CCOCC2)C1=O ZINC000037393652 343344528 /nfs/dbraw/zinc/34/45/28/343344528.db2.gz JWDKFGULYNGENK-UHFFFAOYSA-N 0 2 241.247 -1.213 50 0 BAAALN O=C1[N-]C(=O)N(CCn2cc[nH+]c2)C1=O ZINC000042542507 343443123 /nfs/dbraw/zinc/44/31/23/343443123.db2.gz LXKXWMGJOIDAGQ-UHFFFAOYSA-N 0 2 208.177 -1.039 50 0 BAAALN CC(=O)Nc1nnc(S(N)(=O)=O)o1 ZINC000075279320 356937840 /nfs/dbraw/zinc/93/78/40/356937840.db2.gz NYCVGMJDFDNDMF-UHFFFAOYSA-N 0 2 206.183 -1.325 50 0 BAAALN O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000085482195 387454663 /nfs/dbraw/zinc/45/46/63/387454663.db2.gz WYXSYVWAUAUWLD-VYNVVFCLSA-N 0 2 245.191 -3.457 50 0 in-vitro BAAALN CN1CCN(C(=O)Cc2nn[nH]n2)CC1 ZINC000095189085 385850709 /nfs/dbraw/zinc/85/07/09/385850709.db2.gz XVOZSYKUVQXZCD-UHFFFAOYSA-N 0 2 210.241 -1.484 50 0 BAAALN CC(NCCCO)=C1C(=O)NC(=O)NC1=O ZINC000095549036 384380497 /nfs/dbraw/zinc/38/04/97/384380497.db2.gz CLIQGOWGELUMNY-UHFFFAOYSA-N 0 2 227.220 -1.402 50 0 BAAALN C[C@@H](O)[C@@H](O)C1=Nc2c([nH]c(N)nc2=O)NC1 ZINC000095617488 574416976 /nfs/dbraw/zinc/41/69/76/574416976.db2.gz FEMXZDUTFRTWPE-AWFVSMACSA-N 0 2 239.235 -1.408 50 0 endogenous,in-man BAAALN CCN1C(=O)C2=C(C(=O)OC)NN[C@@H]2C1=O ZINC000100018043 344408162 /nfs/dbraw/zinc/40/81/62/344408162.db2.gz GBRGNERCXLWGQU-UHNVWZDZSA-N 0 2 225.204 -1.508 50 0 BAAALN CCN1C(=O)C2=C(C(=O)OC)NN[C@H]2C1=O ZINC000100018047 344408165 /nfs/dbraw/zinc/40/81/65/344408165.db2.gz GBRGNERCXLWGQU-CRCLSJGQSA-N 0 2 225.204 -1.508 50 0 BAAALN CC(NCCO)=C1C(=O)NC(=O)NC1=O ZINC000100251355 388616462 /nfs/dbraw/zinc/61/64/62/388616462.db2.gz HWOFIWXXAUFFIX-UHFFFAOYSA-N 0 2 213.193 -1.792 50 0 BAAALN CCOC(=O)C1=C2C(=O)NC(=O)[C@@H]2NN1 ZINC000100382104 170192056 /nfs/dbraw/zinc/19/20/56/170192056.db2.gz LWLGITAHISGTDL-IUYQGCFVSA-N 0 2 211.177 -1.850 50 0 BAAALN CCOC(=O)C1=C2C(=O)NC(=O)[C@H]2NN1 ZINC000100382109 170192063 /nfs/dbraw/zinc/19/20/63/170192063.db2.gz LWLGITAHISGTDL-DMTCNVIQSA-N 0 2 211.177 -1.850 50 0 BAAALN CCOC(=O)C1=C2C(=O)N(CC)C(=O)[C@H]2NN1 ZINC000100619193 170192040 /nfs/dbraw/zinc/19/20/40/170192040.db2.gz VJLAIYYFIXSTTL-RITPCOANSA-N 0 2 239.231 -1.118 50 0 BAAALN CCOC(=O)C1=C2C(=O)N(CC)C(=O)[C@H]2NN1 ZINC000100619194 170192552 /nfs/dbraw/zinc/19/25/52/170192552.db2.gz VJLAIYYFIXSTTL-WDSKDSINSA-N 0 2 239.231 -1.118 50 0 BAAALN CCOC(=O)C1=C2C(=O)N(CC)C(=O)[C@@H]2NN1 ZINC000100619197 170192091 /nfs/dbraw/zinc/19/20/91/170192091.db2.gz VJLAIYYFIXSTTL-NTSWFWBYSA-N 0 2 239.231 -1.118 50 0 BAAALN CCOC(=O)Cc1nnc(S)n(N)c1=O ZINC000100649541 170236796 /nfs/dbraw/zinc/23/67/96/170236796.db2.gz CLLQKLUMEUISLX-UHFFFAOYSA-N 0 2 230.249 -1.254 50 0 BAAALN CCC(NCCCO)=C1C(=O)NC(=O)NC1=O ZINC000101041790 384184815 /nfs/dbraw/zinc/18/48/15/384184815.db2.gz VFZBDGABRZPKNC-UHFFFAOYSA-N 0 2 241.247 -1.012 50 0 BAAALN CCC(NCCO)=C1C(=O)NC(=O)NC1=O ZINC000101078844 384664409 /nfs/dbraw/zinc/66/44/09/384664409.db2.gz BLHXSDPGDXEELD-UHFFFAOYSA-N 0 2 227.220 -1.402 50 0 BAAALN O=c1cnn([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000102829196 183007817 /nfs/dbraw/zinc/00/78/17/183007817.db2.gz JBPNKDXGFWRDOM-YIQPVQCUSA-N 0 2 245.191 -3.457 50 0 BAAALN O=c1cnn([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000102829198 183008310 /nfs/dbraw/zinc/00/83/10/183008310.db2.gz JBPNKDXGFWRDOM-DOAVWBMOSA-N 0 2 245.191 -3.457 50 0 BAAALN NC(=O)[C@H]1COCC[N@H+]1CCC(=O)[O-] ZINC000126726281 590427824 /nfs/dbraw/zinc/42/78/24/590427824.db2.gz YOZBFPPRMOJYRT-ZCFIWIBFSA-N 0 2 202.210 -1.353 50 0 BAAALN NC(=O)[C@H]1COCC[N@@H+]1CCC(=O)[O-] ZINC000126726281 590427820 /nfs/dbraw/zinc/42/78/20/590427820.db2.gz YOZBFPPRMOJYRT-ZCFIWIBFSA-N 0 2 202.210 -1.353 50 0 BAAALN NC(=O)[C@@H]1COCC[N@H+]1CCC(=O)[O-] ZINC000126726606 590428028 /nfs/dbraw/zinc/42/80/28/590428028.db2.gz YOZBFPPRMOJYRT-LURJTMIESA-N 0 2 202.210 -1.353 50 0 BAAALN NC(=O)[C@@H]1COCC[N@@H+]1CCC(=O)[O-] ZINC000126726606 590428025 /nfs/dbraw/zinc/42/80/25/590428025.db2.gz YOZBFPPRMOJYRT-LURJTMIESA-N 0 2 202.210 -1.353 50 0 BAAALN O=C([O-])C[N@@H+]1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217173358 344684185 /nfs/dbraw/zinc/68/41/85/344684185.db2.gz MRJIAMZBYRSVQF-VIFPVBQESA-N 0 2 241.247 -1.191 50 0 BAAALN O=C([O-])C[N@H+]1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217173358 344684183 /nfs/dbraw/zinc/68/41/83/344684183.db2.gz MRJIAMZBYRSVQF-VIFPVBQESA-N 0 2 241.247 -1.191 50 0 BAAALN O=C([O-])C[N@@H+]1CCn2nc([C@H](O)CO)cc2C1 ZINC000217173362 344684298 /nfs/dbraw/zinc/68/42/98/344684298.db2.gz MRJIAMZBYRSVQF-SECBINFHSA-N 0 2 241.247 -1.191 50 0 BAAALN O=C([O-])C[N@H+]1CCn2nc([C@H](O)CO)cc2C1 ZINC000217173362 344684295 /nfs/dbraw/zinc/68/42/95/344684295.db2.gz MRJIAMZBYRSVQF-SECBINFHSA-N 0 2 241.247 -1.191 50 0 BAAALN Nc1nc(C(=O)[O-])[nH+]c(N2CCOCC2)n1 ZINC000225502501 386197830 /nfs/dbraw/zinc/19/78/30/386197830.db2.gz AJMUXQATAZCFEG-UHFFFAOYSA-N 0 2 225.208 -1.011 50 0 BAAALN Nc1nc(N2CCOCC2)nc(C(=O)[O-])[nH+]1 ZINC000225502501 386197824 /nfs/dbraw/zinc/19/78/24/386197824.db2.gz AJMUXQATAZCFEG-UHFFFAOYSA-N 0 2 225.208 -1.011 50 0 BAAALN O=c1cnn([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000238900512 183010578 /nfs/dbraw/zinc/01/05/78/183010578.db2.gz JBPNKDXGFWRDOM-UISOVIGQSA-N 0 2 245.191 -3.045 50 0 BAAALN