smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1O[C@@H](c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])c2ccccc21 ZINC000016524553 570927512 /nfs/dbraw/zinc/92/75/12/570927512.db2.gz LLXRRTYZJGQISN-CQSZACIVSA-N -2 3 386.816 3.514 40 0 GHABHL O=C([O-])c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000013340871 205080426 /nfs/dbraw/zinc/08/04/26/205080426.db2.gz XBDZDNRKOFNLIJ-UHFFFAOYSA-N -2 3 390.642 3.602 40 0 GHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NCc1ccccc1 ZINC000217637941 570319690 /nfs/dbraw/zinc/31/96/90/570319690.db2.gz MMZNRLNWHSWLOE-UHFFFAOYSA-N -2 3 382.441 3.798 40 0 GHABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)cs2)no1 ZINC000006681815 570672398 /nfs/dbraw/zinc/67/23/98/570672398.db2.gz KRSHDJTYEDNBCI-UHFFFAOYSA-N -2 3 391.474 3.714 40 0 GHABHL C=CCOc1ccc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1OC ZINC000007342229 570421101 /nfs/dbraw/zinc/42/11/01/570421101.db2.gz XPKMRPBDQJNURS-PTNGSMBKSA-N -2 3 375.450 3.548 40 0 GHABHL CCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ncccc2[O-])c1=O ZINC000003037885 570530676 /nfs/dbraw/zinc/53/06/76/570530676.db2.gz DSSQCQDSBZJMAP-UHFFFAOYSA-N -2 3 381.432 3.640 40 0 GHABHL CCCOc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OCC ZINC000009880258 204325683 /nfs/dbraw/zinc/32/56/83/204325683.db2.gz MUWHRKNHGSWUFL-UHFFFAOYSA-N -2 3 386.452 3.529 40 0 GHABHL Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000226353178 534185743 /nfs/dbraw/zinc/18/57/43/534185743.db2.gz DTCGBOOIGCJTID-UHFFFAOYSA-N -2 3 375.377 3.893 40 0 GHABHL COc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353367 534187810 /nfs/dbraw/zinc/18/78/10/534187810.db2.gz GOUZIOLLDDQBHD-UHFFFAOYSA-N -2 3 391.376 3.593 40 0 GHABHL O=C([O-])c1ccc([O-])c(NC(=O)COc2ccc(C3SCCS3)cc2)c1 ZINC000408570447 534546572 /nfs/dbraw/zinc/54/65/72/534546572.db2.gz VFYSHCLELJWRLP-UHFFFAOYSA-N -2 3 391.470 3.587 40 0 GHABHL CC(C)CCc1c([O-])nc(SCC(=O)Nc2ccc(C(C)C)cc2)[n-]c1=O ZINC000008964388 570684153 /nfs/dbraw/zinc/68/41/53/570684153.db2.gz QPFMMNJGGJCUGH-UHFFFAOYSA-N -2 3 389.521 3.918 40 0 GHABHL CC(C)(c1ccc([O-])c(Cl)c1)c1cc(Cl)c(O)c(S(=O)(=O)[O-])c1 ZINC000001692353 570267259 /nfs/dbraw/zinc/26/72/59/570267259.db2.gz PSCUPISALFHZBZ-UHFFFAOYSA-N -2 3 377.245 3.977 40 0 GHABHL O=C1O[C@H](c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])c2ccccc21 ZINC000016524555 570927370 /nfs/dbraw/zinc/92/73/70/570927370.db2.gz LLXRRTYZJGQISN-AWEZNQCLSA-N -2 3 386.816 3.514 40 0 GHABHL COc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353378 534188822 /nfs/dbraw/zinc/18/88/22/534188822.db2.gz XEWACUDLUHNBSX-UHFFFAOYSA-N -2 3 387.413 3.763 40 0 GHABHL CCCCc1c([O-])nc(SCC(=O)Nc2ccc(C(C)C)cc2)[n-]c1=O ZINC000013453763 570847531 /nfs/dbraw/zinc/84/75/31/570847531.db2.gz MNXQYTBKIOWBEU-UHFFFAOYSA-N -2 3 375.494 3.672 40 0 GHABHL Cc1c([N-]S(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)[O-])o1 ZINC000226353248 231036917 /nfs/dbraw/zinc/03/69/17/231036917.db2.gz KXGPZTHRKSEFKV-UHFFFAOYSA-N -2 3 375.377 3.893 40 0 GHABHL CCc1nnc(C2=C([O-])C(=Cc3cc(Cl)c([O-])c(OC)c3)SC2=N)s1 ZINC000006621445 856382970 /nfs/dbraw/zinc/38/29/70/856382970.db2.gz IHAXMJYUAXJQKG-JXWOKWDKSA-N -2 3 395.893 3.886 40 0 GHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)ccc1F ZINC000223371661 206259188 /nfs/dbraw/zinc/25/91/88/206259188.db2.gz RNSNDGKYDONMAK-UHFFFAOYSA-N -2 3 397.733 3.997 40 0 GHABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)cs2)no1 ZINC000006681808 570672391 /nfs/dbraw/zinc/67/23/91/570672391.db2.gz KTPRPWWPJPOMKV-UHFFFAOYSA-N -2 3 397.865 3.751 40 0 GHABHL O=C(CSc1nc([O-])c(C2CCCCC2)c(=O)[n-]1)Nc1ccc(Cl)cc1 ZINC000013116519 570831670 /nfs/dbraw/zinc/83/16/70/570831670.db2.gz SZLPLTUELZPYPU-UHFFFAOYSA-N -2 3 393.896 3.907 40 0 GHABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cs2)no1 ZINC000006681798 570671945 /nfs/dbraw/zinc/67/19/45/570671945.db2.gz AENHEYSLSNKWMT-UHFFFAOYSA-N -2 3 391.474 3.714 40 0 GHABHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353311 231037086 /nfs/dbraw/zinc/03/70/86/231037086.db2.gz NABBOUAACAHKMN-UHFFFAOYSA-N -2 3 375.377 3.893 40 0 GHABHL CCCOc1ccc(Cl)cc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O ZINC000096193543 208284958 /nfs/dbraw/zinc/28/49/58/208284958.db2.gz ALIOVFOSUSLTJF-UHFFFAOYSA-N -2 3 376.844 3.783 40 0 GHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NCCc1ccccc1 ZINC000217638222 570319542 /nfs/dbraw/zinc/31/95/42/570319542.db2.gz HCJPDMRLLLTMBM-UHFFFAOYSA-N -2 3 396.468 3.840 40 0 GHABHL CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(OC)cc1 ZINC000004617893 570388088 /nfs/dbraw/zinc/38/80/88/570388088.db2.gz HUNAOTXNHVALTN-UHFFFAOYSA-N -2 3 387.823 3.567 40 0 in-vivo GHABHL O=C(C[C@](O)(c1ccccc1)c1ccc(Cl)cc1)[N-]C(=O)c1ccccc1[O-] ZINC000006575667 570483926 /nfs/dbraw/zinc/48/39/26/570483926.db2.gz DDEPSTRGUUWAKZ-QFIPXVFZSA-N -2 3 395.842 3.628 40 0 GHABHL O=C([O-])CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000034245331 570532727 /nfs/dbraw/zinc/53/27/27/570532727.db2.gz RVPIRNLBYNVMIY-NRFANRHFSA-N -2 3 389.451 3.886 40 0 GHABHL C=CCOc1ccc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1OCC ZINC000007342337 570421712 /nfs/dbraw/zinc/42/17/12/570421712.db2.gz PSHYIQPKSMYCQY-VBKFSLOCSA-N -2 3 389.477 3.939 40 0 GHABHL O=C([N-]C(=S)Nc1cc(Cl)c([O-])c(Cl)c1)C(Cl)(Cl)Cl ZINC000006234804 570472964 /nfs/dbraw/zinc/47/29/64/570472964.db2.gz NAJBUGVGAQSABD-UHFFFAOYSA-N -2 3 382.483 3.882 40 0 GHABHL Cc1c([O-])ccc2c([O-])c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 ZINC000013130187 210050582 /nfs/dbraw/zinc/05/05/82/210050582.db2.gz MWCZKKARWNYYQC-UHFFFAOYSA-N -2 3 395.411 3.869 40 0 GHABHL O=C([O-])c1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2Cl)cc1 ZINC000013426680 859923135 /nfs/dbraw/zinc/92/31/35/859923135.db2.gz PPGWVCJAWPEZQZ-NVNXTCNLSA-N -2 3 389.816 3.941 40 0 GHABHL CC(=O)c1cccc(-c2ccc(C(c3c(C)[n-][nH]c3=O)c3c(C)[n-][nH]c3=O)o2)c1 ZINC000096193517 211317819 /nfs/dbraw/zinc/31/78/19/211317819.db2.gz HFGDSFVHERDWFZ-UHFFFAOYSA-N -2 3 392.415 3.804 40 0 GHABHL COc1c([C@H](O)CC(C)C)ccc(Oc2c([O-])cc(C)cc2CO)c1C(=O)[O-] ZINC000222970291 560044144 /nfs/dbraw/zinc/04/41/44/560044144.db2.gz UBLWVDAGKZUFHH-OAHLLOKOSA-N -2 3 390.432 3.772 40 0 biogenic,in-vitro GHABHL CCOc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1Br ZINC000007342416 570421162 /nfs/dbraw/zinc/42/11/62/570421162.db2.gz HLWUQANLPNCNCV-WQLSENKSSA-N -2 3 398.282 3.746 40 0 GHABHL O=C(C[C@@](O)(c1ccccc1)c1ccc(Cl)cc1)[N-]C(=O)c1ccccc1[O-] ZINC000001622751 209334228 /nfs/dbraw/zinc/33/42/28/209334228.db2.gz DDEPSTRGUUWAKZ-JOCHJYFZSA-N -2 3 395.842 3.628 40 0 GHABHL CC(C)Cc1c([O-])nc(SCC(=O)Nc2ccc(C(C)C)cc2)[n-]c1=O ZINC000013453822 221268779 /nfs/dbraw/zinc/26/87/79/221268779.db2.gz WABSWIBFSBOEKK-UHFFFAOYSA-N -2 3 375.494 3.528 40 0 GHABHL O=C(CSc1nc([O-])c(C2CCCCC2)c(=O)[n-]1)Nc1ccccc1Cl ZINC000013453926 221269364 /nfs/dbraw/zinc/26/93/64/221269364.db2.gz CJYVRHLMTBLPSO-UHFFFAOYSA-N -2 3 393.896 3.907 40 0 GHABHL CCOc1cc(N(CC)CC)ccc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O ZINC000096193548 222396948 /nfs/dbraw/zinc/39/69/48/222396948.db2.gz ZQXLSFVACYAGDT-UHFFFAOYSA-N -2 3 399.495 3.586 40 0 GHABHL COc1c([C@@H](O)CC(C)C)ccc(Oc2c([O-])cc(C)cc2CO)c1C(=O)[O-] ZINC000207173757 560036317 /nfs/dbraw/zinc/03/63/17/560036317.db2.gz UBLWVDAGKZUFHH-HNNXBMFYSA-N -2 3 390.432 3.772 40 0 biogenic,in-vitro GHABHL O=C([O-])c1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)c([O-])c1 ZINC000408566927 534544896 /nfs/dbraw/zinc/54/48/96/534544896.db2.gz BMUUOZJITAKZGU-UHFFFAOYSA-N -2 3 391.470 3.587 40 0 GHABHL C=CCOc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OCC ZINC000007342567 570421721 /nfs/dbraw/zinc/42/17/21/570421721.db2.gz IJGSDWHESFHZGD-PTNGSMBKSA-N -2 3 375.450 3.548 40 0 GHABHL COc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cc1C(=O)[O-] ZINC000013341233 221266039 /nfs/dbraw/zinc/26/60/39/221266039.db2.gz KVUJGEZKPVSEMH-UHFFFAOYSA-N -2 3 376.217 3.501 40 0 GHABHL O=C([O-])c1ccc(CN(Cc2ccco2)C(=O)c2ccc3[n-]c(Cl)nc3c2)o1 ZINC000225980617 570637658 /nfs/dbraw/zinc/63/76/58/570637658.db2.gz GNVSOWGSRDCSGJ-UHFFFAOYSA-N -2 3 399.790 3.943 40 0 GHABHL