smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nsc(NCCn2ccnn2)n1 ZINC000159626445 350955088 /nfs/dbraw/zinc/95/50/88/350955088.db2.gz VANBOCIGAXPZFX-UHFFFAOYSA-N 0 0 224.293 0.804 50 70 BCIARN O=C(CCC(F)(F)F)N[C@@H]1CCOC[C@H]1O ZINC000218359921 181898081 /nfs/dbraw/zinc/89/80/81/181898081.db2.gz CRNFRGWFXJFPPF-RNFRBKRXSA-N 0 0 241.209 0.595 50 70 BCIARN CN(Cc1nccs1)C(=O)c1c[nH]c(=O)[nH]1 ZINC000217656563 385889357 /nfs/dbraw/zinc/88/93/57/385889357.db2.gz JVQOZZQGAXXOLU-UHFFFAOYSA-N 0 0 238.272 0.432 50 70 BCIARN CCOC(=O)c1cc2n(n1)C[C@@H](C)OC2=O ZINC000216701448 170294355 /nfs/dbraw/zinc/29/43/55/170294355.db2.gz MUTGXZOSPZKKQQ-ZCFIWIBFSA-N 0 0 224.216 0.619 50 70 BCIARN Cc1nc2s/c(=C\c3cccn3C)c(=O)n2n1 ZINC000218449120 180115412 /nfs/dbraw/zinc/11/54/12/180115412.db2.gz YKUVWNAENAVNHH-TWGQIWQCSA-N 0 0 246.295 0.346 50 70 BCIARN O=C(N[C@@H]1COCC[C@H]1O)C1CC=CC1 ZINC000218205696 182314777 /nfs/dbraw/zinc/31/47/77/182314777.db2.gz OGXBYVHCRHYDOD-NXEZZACHSA-N 0 0 211.261 0.219 50 70 BCIARN CC1(C)OC(=O)C[C@H]1C(=O)Nc1nc[nH]n1 ZINC000218573298 385904850 /nfs/dbraw/zinc/90/48/50/385904850.db2.gz BQHWSQCLYVYPLO-YFKPBYRVSA-N 0 0 224.220 0.085 50 70 BCIARN O=C(C1CCC1)N1CC[C@@H](n2ccnn2)C1 ZINC000217685650 398323309 /nfs/dbraw/zinc/32/33/09/398323309.db2.gz ZTNRKFLJAPSJTK-SNVBAGLBSA-N 0 0 220.276 0.852 50 70 BCIARN CC(C)(O)[C@H]1CCN(C(=O)c2ccc(N)nc2)C1 ZINC000217640600 188008532 /nfs/dbraw/zinc/00/85/32/188008532.db2.gz OMFRXKZWUXMNQW-JTQLQIEISA-N 0 0 249.314 0.897 50 70 BCIARN Nc1nnc(-c2cccc(-c3nnc(N)o3)n2)o1 ZINC000216758050 384453928 /nfs/dbraw/zinc/45/39/28/384453928.db2.gz GDFBMFNIQDQWSF-UHFFFAOYSA-N 0 0 245.202 0.346 50 70 BCIARN Cc1nnc(CNC(=O)c2cc(=O)cc(C)o2)o1 ZINC000217876465 385892522 /nfs/dbraw/zinc/89/25/22/385892522.db2.gz IUDXNKFGYXJYRO-UHFFFAOYSA-N 0 0 249.226 0.570 50 70 BCIARN COC[C@](C)(O)CNC(=O)/C=C/c1ccoc1 ZINC000217571592 388376819 /nfs/dbraw/zinc/37/68/19/388376819.db2.gz MQKBUZZPLYIPAE-AAOUONPWSA-N 0 0 239.271 0.806 50 70 BCIARN Cc1cc(C(=O)N2CC(n3ccnn3)C2)no1 ZINC000217712506 388379944 /nfs/dbraw/zinc/37/99/44/388379944.db2.gz FEXNUZXPPPQMSE-UHFFFAOYSA-N 0 0 233.231 0.272 50 70 BCIARN CCOC(=O)c1cc2n(n1)C[C@@H](C)NC2=O ZINC000216707288 170294763 /nfs/dbraw/zinc/29/47/63/170294763.db2.gz IRIMXTRTQZAZPY-ZCFIWIBFSA-N 0 0 223.232 0.192 50 70 BCIARN COCCCNC(=O)c1cc(=O)c(OC)co1 ZINC000217959428 174244899 /nfs/dbraw/zinc/24/48/99/174244899.db2.gz DFYQUCSFYVZLGL-UHFFFAOYSA-N 0 0 241.243 0.415 50 70 BCIARN Cn1cc(CN2CCn3nc(CO)cc3C2)cn1 ZINC000217614220 385889647 /nfs/dbraw/zinc/88/96/47/385889647.db2.gz FUDPFEMKXDPRTL-UHFFFAOYSA-N 0 0 247.302 0.125 50 70 BCIARN COC(=O)c1c(OC)cc(=O)n2c1CCCC2 ZINC000216697636 398093167 /nfs/dbraw/zinc/09/31/67/398093167.db2.gz XMIKMBRKZMZHSN-UHFFFAOYSA-N 0 0 237.255 0.980 50 70 BCIARN CCc1nccn1CC(=O)N[C@H]1C[C@@H]2OCC[C@H]12 ZINC000218700373 172024388 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