smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 ZINC000004098064 291446868 /nfs/dbraw/zinc/44/68/68/291446868.db2.gz VCBNPTWPJQLHQN-FQAPAZNFSA-N 0 0 464.467 1.156 1 30 biogenic,in-vitro JDEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 ZINC000085504884 291446899 /nfs/dbraw/zinc/44/68/99/291446899.db2.gz VCBNPTWPJQLHQN-DCSBXGRCSA-N 0 0 464.467 1.156 1 30 biogenic,in-vitro JDEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095911636 291447193 /nfs/dbraw/zinc/44/71/93/291447193.db2.gz JEJPLPRCEVPAKS-IUAOKVTQSA-N 0 0 492.565 1.721 1 30 biogenic,in-vitro JDEFRN 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CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CN(C)Cc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040949873 563159311 /nfs/dbraw/zinc/15/93/11/563159311.db2.gz LWFVDWJNYHMPIY-QLBJFCOMSA-N 0 0 450.491 1.447 1 30 JDEFRN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]23[C@H](C[C@H](C[C@]24CO4)O[C@@H]3O)[C@@](C)(CC[C@H]2CCOC2=O)[C@@H]1C ZINC000040951277 563159560 /nfs/dbraw/zinc/15/95/60/563159560.db2.gz HPLOBZLTCJIHAK-QRTPSPGFSA-N 0 0 466.527 1.732 1 30 JDEFRN O=C(C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCOCC1 ZINC000040976175 563162031 /nfs/dbraw/zinc/16/20/31/563162031.db2.gz DSPHOALBCOPTJE-JBACZVJFSA-N 0 0 458.559 1.122 1 30 JDEFRN C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H]([C@H](O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O ZINC000042851773 563162880 /nfs/dbraw/zinc/16/28/80/563162880.db2.gz WNWJAUVVIRZDLV-LOJDAGIGSA-N 0 0 494.581 1.513 1 30 JDEFRN COc1ccc(-c2cc(Cc3ccccc3OC)c(N=NC[C@H](O)[C@H](O)[C@H](O)CO)nn2)cc1 ZINC000043120397 563167441 /nfs/dbraw/zinc/16/74/41/563167441.db2.gz KEHZSAITUYTMLM-CUIBYLCPSA-N 0 0 468.510 1.224 1 30 JDEFRN O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4F)CC3)cc2)CCOCC1 ZINC000049036385 563198896 /nfs/dbraw/zinc/19/88/96/563198896.db2.gz NHBOIMAIUCLQKQ-UHFFFAOYSA-N 0 0 463.531 1.981 1 30 JDEFRN N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 ZINC000049089957 563202039 /nfs/dbraw/zinc/20/20/39/563202039.db2.gz RXVYRXIXEAXEAJ-QGZVFWFLSA-N 0 0 470.521 1.709 1 30 JDEFRN N#Cc1c(N)nc(S[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)c(C#N)c1-c1ccc2ccccc2c1 ZINC000049109829 563202157 /nfs/dbraw/zinc/20/21/57/563202157.db2.gz ZOEOTWHDIWAIPW-FBPWQFGJSA-N 0 0 450.476 1.077 1 30 JDEFRN CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(N=C3C=CC(=NC(C)=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O ZINC000053074273 563205046 /nfs/dbraw/zinc/20/50/46/563205046.db2.gz ZMMXQWSWJDHDPV-GJAXGBRVSA-N 0 0 467.482 1.288 1 30 JDEFRN CCCCCCCCCC(=O)N[C@@H](CN[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1ccccc1 ZINC000169314118 581096841 /nfs/dbraw/zinc/09/68/41/581096841.db2.gz KQOGXWBCCJACKE-OQDHKJRUSA-N 0 0 478.630 1.319 1 30 JDEFRN CCCCCCCCCC(=O)N[C@@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1ccccc1 ZINC000058475986 581096987 /nfs/dbraw/zinc/09/69/87/581096987.db2.gz KQOGXWBCCJACKE-LOWZPZTCSA-N 0 0 478.630 1.319 1 30 JDEFRN