smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@@H](F)P(=O)([O-])[O-])OC ZINC000043481932 563120544 /nfs/dbraw/zinc/12/05/44/563120544.db2.gz AXYAECHUOCJWMS-PMACEKPBSA-N -2 1 440.533 5.889 1 30 IKEFML CC(C)c1ccccc1SC1=C([O-])O[C@@](CCCCC(=O)[O-])(c2ccccc2)CC1=O ZINC000027766410 563047126 /nfs/dbraw/zinc/04/71/26/563047126.db2.gz QGEJQIVGLDSEAL-RUZDIDTESA-N -2 1 440.561 6.159 1 30 IKEFML CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](F)P(=O)([O-])[O-] ZINC000043481842 563120506 /nfs/dbraw/zinc/12/05/06/563120506.db2.gz XNYDYIXHIQHKEW-RBUKOAKNSA-N -2 1 426.506 5.235 1 30 IKEFML CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[C@@H](F)P(=O)([O-])[O-] ZINC000043481817 563120515 /nfs/dbraw/zinc/12/05/15/563120515.db2.gz XNYDYIXHIQHKEW-MOPGFXCFSA-N -2 1 426.506 5.235 1 30 IKEFML CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@@H](F)P(=O)([O-])[O-] ZINC000043481839 563120568 /nfs/dbraw/zinc/12/05/68/563120568.db2.gz XNYDYIXHIQHKEW-OALUTQOASA-N -2 1 426.506 5.235 1 30 IKEFML CCCCCCCCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1 ZINC000043705711 563121203 /nfs/dbraw/zinc/12/12/03/563121203.db2.gz YXHADTUVHPEHLX-UHFFFAOYSA-N -2 1 449.588 6.674 1 30 IKEFML CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@H](F)P(=O)([O-])[O-])OC ZINC000043481935 563120509 /nfs/dbraw/zinc/12/05/09/563120509.db2.gz AXYAECHUOCJWMS-VQTJNVASSA-N -2 1 440.533 5.889 1 30 IKEFML CCCCCCCCCC[C@@H](C)CCC[C@@]1(C)C=CC(=C2C(=O)OC(CC(=O)[O-])=C2[O-])O1 ZINC000042877717 563115822 /nfs/dbraw/zinc/11/58/22/563115822.db2.gz GTHQWTZYJQZCCN-FWIBNMFGSA-N -2 1 448.600 5.892 1 30 IKEFML CCCCCCCCCCCCCCCC(=O)O[C@H](COC)C[C@@H](F)P(=O)([O-])[O-] ZINC000043481881 563120579 /nfs/dbraw/zinc/12/05/79/563120579.db2.gz LKADQADNCLDKMS-PMACEKPBSA-N -2 1 440.533 5.889 1 30 IKEFML N#Cc1c(=O)[nH]c(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccccc1[O-] ZINC000045286108 563128306 /nfs/dbraw/zinc/12/83/06/563128306.db2.gz ZXSMXWDUOIFPMR-UHFFFAOYSA-N -2 1 448.434 5.177 1 30 IKEFML CCCCCCCCCCCCCCCC(=O)O[C@H](COC)C[C@H](F)P(=O)([O-])[O-] ZINC000043481884 563120531 /nfs/dbraw/zinc/12/05/31/563120531.db2.gz LKADQADNCLDKMS-VQTJNVASSA-N -2 1 440.533 5.889 1 30 IKEFML O=C([O-])CCCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C([O-])O1 ZINC000100898657 581102101 /nfs/dbraw/zinc/10/21/01/581102101.db2.gz WVFVKWPUGTWDTD-DEOSSOPVSA-N -2 1 426.534 5.219 1 30 IKEFML C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@H]1Cc1c(C)ccc2c1C(=O)C([O-])=C(C)C2=O ZINC000095486366 291394799 /nfs/dbraw/zinc/39/47/99/291394799.db2.gz UTTDRYQLKRWJQS-IHKGIWLBSA-N -2 1 436.548 5.612 1 30 biogenic,in-vitro IKEFML CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[C@H](F)P(=O)([O-])[O-] ZINC000043481820 563120512 /nfs/dbraw/zinc/12/05/12/563120512.db2.gz XNYDYIXHIQHKEW-RTBURBONSA-N -2 1 426.506 5.235 1 30 IKEFML O=C([O-])CCCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C([O-])O1 ZINC000100898655 581102146 /nfs/dbraw/zinc/10/21/46/581102146.db2.gz WVFVKWPUGTWDTD-XMMPIXPASA-N -2 1 426.534 5.219 1 30 IKEFML CC(C)c1ccccc1SC1=C([O-])O[C@](CCCCC(=O)[O-])(c2ccccc2)CC1=O ZINC000027766417 563047132 /nfs/dbraw/zinc/04/71/32/563047132.db2.gz QGEJQIVGLDSEAL-VWLOTQADSA-N -2 1 440.561 6.159 1 30 IKEFML N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2[O-])cc1-c1cccc(C(=O)[O-])c1 ZINC000049803489 563140114 /nfs/dbraw/zinc/14/01/14/563140114.db2.gz RKYNKGUMMZZWOC-UHFFFAOYSA-N -2 1 441.468 5.005 1 30 IKEFML