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-])CCn1cc(F)c(=O)[n-]c1=O ZINC000000182947 383843199 /nfs/dbraw/zinc/84/31/99/383843199.db2.gz KYSXOUNBTJWDIW-UHFFFAOYSA-N -2 3 202.141 -0.850 50 0 BBAAHL NC(=O)c1cc(Cl)c(C(=O)[O-])[n-]c1=O ZINC000000226748 181289180 /nfs/dbraw/zinc/28/91/80/181289180.db2.gz RLYRASSNLUDBCX-UHFFFAOYSA-N -2 3 216.580 -0.175 50 0 BBAAHL CNc1nc2[n-]c(=O)c(C)nc2c(=O)[n-]1 ZINC000000339488 384313355 /nfs/dbraw/zinc/31/33/55/384313355.db2.gz SQUBCKZHFMXHPO-UHFFFAOYSA-N -2 3 207.193 -0.643 50 0 BBAAHL CS(=O)(=O)[N-]c1ccc2c(c1)C(=O)[N-]C2=O ZINC000000616285 384332323 /nfs/dbraw/zinc/33/23/23/384332323.db2.gz XXBPVDFQGLSIKQ-UHFFFAOYSA-N -2 3 240.240 -0.058 50 0 BBAAHL O=C([O-])Cn1cc(Br)c(=O)[n-]c1=O ZINC000000984850 182497009 /nfs/dbraw/zinc/49/70/09/182497009.db2.gz GQNBZFSPZLGPFF-UHFFFAOYSA-N -2 3 249.020 -0.616 50 0 BBAAHL CN(C)c1[n-]c(=O)nc2[n-]c(=O)cnc21 ZINC000001008980 350977387 /nfs/dbraw/zinc/97/73/87/350977387.db2.gz NJGQPFQTQXMHBX-UHFFFAOYSA-N -2 3 207.193 -0.928 50 0 BBAAHL O=C([O-])CCNc1n[n-]c(=S)[nH]c1=O ZINC000001236369 385992022 /nfs/dbraw/zinc/99/20/22/385992022.db2.gz KTLUXJVFPIACDY-UHFFFAOYSA-N -2 3 216.222 -0.286 50 0 BBAAHL O=C([O-])C(=O)Nc1cccc(-c2nn[n-]n2)c1 ZINC000001532937 383901485 /nfs/dbraw/zinc/90/14/85/383901485.db2.gz VWQZJJZGISNFOE-UHFFFAOYSA-N -2 3 233.187 -0.110 50 0 in-man BBAAHL O=C([O-])C(=O)Nc1cccc(-c2nnn[n-]2)c1 ZINC000001532937 383901482 /nfs/dbraw/zinc/90/14/82/383901482.db2.gz VWQZJJZGISNFOE-UHFFFAOYSA-N -2 3 233.187 -0.110 50 0 in-man BBAAHL C/C(=C\[C@@H]([NH3+])C(=O)[O-])CP(=O)([O-])[O-] ZINC000001534963 342702555 /nfs/dbraw/zinc/70/25/55/342702555.db2.gz BDYHNCZIGYIOGJ-XWCPEMDWSA-N -2 3 209.138 -0.478 50 0 investigational BBAAHL O=C([O-])CC[C@@H](CP(=O)([O-])[O-])C(=O)[O-] ZINC000001542148 383906128 /nfs/dbraw/zinc/90/61/28/383906128.db2.gz ISEYJGQFXSTPMQ-BYPYZUCNSA-N -4 3 226.121 -0.270 50 0 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/nfs/dbraw/zinc/10/33/33/398103333.db2.gz SEMVEWVPZIKTDE-SSDOTTSWSA-N -2 3 225.181 -0.008 50 0 BBAAHL [NH3+][C@@H](C/C=C/CP(=O)([O-])[O-])C(=O)[O-] ZINC000002139869 363300940 /nfs/dbraw/zinc/30/09/40/363300940.db2.gz YKHIIZXBBJACFR-WYPBCBNTSA-N -2 3 209.138 -0.478 50 0 BBAAHL [NH3+][C@H](C/C=C/CP(=O)([O-])[O-])C(=O)[O-] ZINC000002139872 363301213 /nfs/dbraw/zinc/30/12/13/363301213.db2.gz YKHIIZXBBJACFR-INIHDHCDSA-N -2 3 209.138 -0.478 50 0 BBAAHL [NH3+][C@@H](CCCCP(=O)([O-])[O-])C(=O)[O-] ZINC000002169486 359636983 /nfs/dbraw/zinc/63/69/83/359636983.db2.gz QIOXWRQXHFVNLV-YFKPBYRVSA-N -2 3 211.154 -0.254 50 0 in-vitro BBAAHL O=C([O-])[C@@H]1CCCN1CP(=O)([O-])[O-] ZINC000002267550 368142985 /nfs/dbraw/zinc/14/29/85/368142985.db2.gz VKPXRUJVBJBKGE-YFKPBYRVSA-N -3 3 209.138 -0.329 50 0 BBAAHL O=C([O-])[C@H]1CCCN1CP(=O)([O-])[O-] ZINC000002267552 368142725 /nfs/dbraw/zinc/14/27/25/368142725.db2.gz VKPXRUJVBJBKGE-RXMQYKEDSA-N -3 3 209.138 -0.329 50 0 BBAAHL 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/nfs/dbraw/zinc/72/13/64/370721364.db2.gz JGUZCYMVMNCBGF-WDSKDSINSA-N -2 3 210.197 -0.444 50 0 BBAAHL O=C([O-])CNC(=O)c1cc(O)ccc1[O-] ZINC000002527899 383971692 /nfs/dbraw/zinc/97/16/92/383971692.db2.gz FBFATOOJCPDQOZ-UHFFFAOYSA-N -2 3 211.173 -0.088 50 0 in-man BBAAHL C[C@](N)(C(=O)[O-])c1ccc(P(=O)([O-])[O-])cc1 ZINC000002567716 383976604 /nfs/dbraw/zinc/97/66/04/383976604.db2.gz PAONCRJPUQXPRW-SECBINFHSA-N -3 3 245.171 -0.252 50 0 in-vitro BBAAHL C[C@@](N)(C(=O)[O-])c1ccc(P(=O)([O-])[O-])cc1 ZINC000002572804 342724957 /nfs/dbraw/zinc/72/49/57/342724957.db2.gz PAONCRJPUQXPRW-VIFPVBQESA-N -3 3 245.171 -0.252 50 0 in-vitro BBAAHL Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)[O-] ZINC000002929190 383994283 /nfs/dbraw/zinc/99/42/83/383994283.db2.gz ABSWQWNBMXYAMR-UHFFFAOYSA-N -2 3 234.233 -0.346 50 0 BBAAHL COC(=O)[C@@]([O-])(CC(=O)[O-])C(F)(F)F ZINC000003167796 371896597 /nfs/dbraw/zinc/89/65/97/371896597.db2.gz ZOKIEGSEIPXHBU-YFKPBYRVSA-N -2 3 216.111 -0.073 50 0 BBAAHL COC(=O)[C@]([O-])(CC(=O)[O-])C(F)(F)F ZINC000003167798 173834580 /nfs/dbraw/zinc/83/45/80/173834580.db2.gz ZOKIEGSEIPXHBU-RXMQYKEDSA-N -2 3 216.111 -0.073 50 0 BBAAHL O=C([O-])Cn1[n-]c(=O)c2ccccc2c1=O ZINC000003261550 384003703 /nfs/dbraw/zinc/00/37/03/384003703.db2.gz DSVPRFSMRMXXKQ-UHFFFAOYSA-N -2 3 220.184 -0.226 50 0 BBAAHL CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003830813 384027660 /nfs/dbraw/zinc/02/76/60/384027660.db2.gz DBVJJBKOTRCVKF-UHFFFAOYSA-N -4 3 206.027 -0.992 50 0 fda BBAAHL CCOC(=O)[N-]C(=O)C=C(O)N=C([O-])OCC ZINC000004051629 170241090 /nfs/dbraw/zinc/24/10/90/170241090.db2.gz DPOPJTBOMCSYAQ-UHFFFAOYSA-N -2 3 246.219 -0.078 50 0 BBAAHL O=C([O-])CSc1nc([O-])cc(=O)[n-]1 ZINC000004141288 388391883 /nfs/dbraw/zinc/39/18/83/388391883.db2.gz YTAOKYKEBDONAE-UHFFFAOYSA-N -3 3 202.191 -0.793 50 0 BBAAHL O=C([O-])CCCCCNc1nc([O-])cc(=O)[n-]1 ZINC000004298586 384054120 /nfs/dbraw/zinc/05/41/20/384054120.db2.gz ZAWXEWBTOSOFEQ-UHFFFAOYSA-N -3 3 241.247 -0.377 50 0 BBAAHL CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000004359294 385570841 /nfs/dbraw/zinc/57/08/41/385570841.db2.gz CPNTVIUNUUBHQH-UHFFFAOYSA-N -4 3 233.097 -0.421 50 0 BBAAHL O=C([O-])CNc1n[n-]c(=S)[nH]c1=O ZINC000005220236 398344168 /nfs/dbraw/zinc/34/41/68/398344168.db2.gz ORWDSWKLOINBTM-UHFFFAOYSA-N -2 3 202.195 -0.676 50 0 BBAAHL Nc1nc([O-])c(CCCC(=O)[O-])c(=O)[n-]1 ZINC000005494316 346618932 /nfs/dbraw/zinc/61/89/32/346618932.db2.gz CMGOKYAGTJNFRH-UHFFFAOYSA-N -3 3 213.193 -0.123 50 0 BBAAHL C[C@@H](SCc1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-] ZINC000005722846 176008674 /nfs/dbraw/zinc/00/86/74/176008674.db2.gz LMCWOQALKSRDGO-SCSAIBSYSA-N -2 3 230.245 -0.231 50 0 BBAAHL C[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000008731896 384215022 /nfs/dbraw/zinc/21/50/22/384215022.db2.gz KZPZTIAMDLGCSJ-UHFFFAOYSA-N -2 3 205.191 -0.114 50 0 BBAAHL O=C([O-])CSc1nc2c([n-]1)nc[nH]c2=O ZINC000009354464 384245325 /nfs/dbraw/zinc/24/53/25/384245325.db2.gz AVYNRDYUSMADRZ-UHFFFAOYSA-N -2 3 226.217 -0.177 50 0 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