smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000058038170 357374541 /nfs/dbraw/zinc/37/45/41/357374541.db2.gz PAAXMEZKVCCGSZ-UHFFFAOYSA-N -2 1 274.276 1.664 40 0 CDABML Cc1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1C ZINC000058038190 357374866 /nfs/dbraw/zinc/37/48/66/357374866.db2.gz NPYIUSAEWVAPJA-UHFFFAOYSA-N -2 1 274.276 1.664 40 0 CDABML Cc1cccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c1C ZINC000217386137 358997984 /nfs/dbraw/zinc/99/79/84/358997984.db2.gz DHCALORCTKAHMY-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML Cc1cccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1 ZINC000223442695 359426759 /nfs/dbraw/zinc/42/67/59/359426759.db2.gz ASHHFXNZHRDIEA-UHFFFAOYSA-N -2 1 288.303 1.675 40 0 CDABML Cc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000223442780 359427212 /nfs/dbraw/zinc/42/72/12/359427212.db2.gz YLFUIAQODARRMR-UHFFFAOYSA-N -2 1 288.303 1.675 40 0 CDABML O=C([O-])c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[n-]1 ZINC000100690960 304220424 /nfs/dbraw/zinc/22/04/24/304220424.db2.gz ILGYITRFAGAYTB-UHFFFAOYSA-N -2 1 272.182 1.883 40 0 CDABML O=C([O-])[C@@H]1CC(=O)O[C@H]1c1ccc([O-])c(Cl)c1 ZINC000085393361 179048600 /nfs/dbraw/zinc/04/86/00/179048600.db2.gz WHMWWFZRSMYFFA-LDWIPMOCSA-N -2 1 256.641 1.734 40 0 CDABML Cc1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c(C)c1 ZINC000217387931 189709935 /nfs/dbraw/zinc/70/99/35/189709935.db2.gz OKIIEQWHJZQRQA-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML O=C(Nc1ccccc1)c1c(=O)[n-]c(=S)[nH]c1[O-] ZINC000100473964 358830982 /nfs/dbraw/zinc/83/09/82/358830982.db2.gz GFYRZTLCYQQVHZ-UHFFFAOYSA-N -2 1 263.278 1.390 40 0 CDABML Cc1nc(COc2ccccc2)[n-]c(=O)c1CC(=O)[O-] ZINC000049468683 357217187 /nfs/dbraw/zinc/21/71/87/357217187.db2.gz CPRCDLFJBRXYAO-UHFFFAOYSA-N -2 1 274.276 1.284 40 0 CDABML COc1ccc(Cl)cc1-n1[n-]c(C(=O)[O-])cc1=O ZINC000217707600 359021671 /nfs/dbraw/zinc/02/16/71/359021671.db2.gz XOFSSXDHKBLUIF-UHFFFAOYSA-N -2 1 268.656 1.938 40 0 CDABML Nc1cccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000226104224 359647168 /nfs/dbraw/zinc/64/71/68/359647168.db2.gz JWJVPGLQMUAHCK-UHFFFAOYSA-N -2 1 261.237 1.042 40 0 CDABML O=C([O-])CCc1cnc(COc2ccccc2)[n-]c1=O ZINC000223442534 359427042 /nfs/dbraw/zinc/42/70/42/359427042.db2.gz TZWALYXNTFLBQY-UHFFFAOYSA-N -2 1 274.276 1.366 40 0 CDABML Cc1cc(C)cc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000058038198 357375246 /nfs/dbraw/zinc/37/52/46/357375246.db2.gz URHQFLIBCXKKQW-UHFFFAOYSA-N -2 1 274.276 1.664 40 0 CDABML Cc1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000020134279 171021920 /nfs/dbraw/zinc/02/19/20/171021920.db2.gz SONCXQVBMSWSHN-UHFFFAOYSA-N -2 1 260.249 1.356 40 0 CDABML Cc1ccc(C)c(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c1 ZINC000217386237 358998150 /nfs/dbraw/zinc/99/81/50/358998150.db2.gz BNOARQHNBLONBS-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML CC(=O)c1cccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000217382517 358997105 /nfs/dbraw/zinc/99/71/05/358997105.db2.gz MBMAKPCYHJCFJM-UHFFFAOYSA-N -2 1 288.259 1.250 40 0 CDABML O=C([O-])c1cc(=O)n(-c2cccc(Br)c2)[n-]1 ZINC000100690952 304220429 /nfs/dbraw/zinc/22/04/29/304220429.db2.gz OAAOFJCODQPNGT-UHFFFAOYSA-N -2 1 283.081 1.626 40 0 CDABML Cc1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000049468610 357217393 /nfs/dbraw/zinc/21/73/93/357217393.db2.gz NATQPLKMCAIQJP-UHFFFAOYSA-N -2 1 274.276 1.284 40 0 CDABML COc1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000020134318 171022282 /nfs/dbraw/zinc/02/22/82/171022282.db2.gz XNILXQDCUCTRCE-UHFFFAOYSA-N -2 1 276.248 1.056 40 0 CDABML CCOc1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000217383224 358997511 /nfs/dbraw/zinc/99/75/11/358997511.db2.gz USWMKBSVFQDZEK-UHFFFAOYSA-N -2 1 290.275 1.446 40 0 CDABML Cc1cc(=O)[n-]c(SCc2n[n-]c(=S)o2)n1 ZINC000006420604 170200021 /nfs/dbraw/zinc/20/00/21/170200021.db2.gz MAKIMZRLBZKGLM-UHFFFAOYSA-N -2 1 256.312 1.416 40 0 CDABML O=C([O-])c1cc(=O)n(-c2ccc3c(c2)OCCO3)[n-]1 ZINC000217703325 304226484 /nfs/dbraw/zinc/22/64/84/304226484.db2.gz CCKONXUBHGLEDK-UHFFFAOYSA-N -2 1 262.221 1.047 40 0 CDABML Cc1cc(=O)n(-c2cc(S(=O)(=O)[O-])ccc2Cl)[n-]1 ZINC000022116478 171353424 /nfs/dbraw/zinc/35/34/24/171353424.db2.gz JIDVKTFOIRORRL-UHFFFAOYSA-N -2 1 288.712 1.374 40 0 CDABML O=C(Nc1cccc(F)c1)c1c(=O)[n-]c(=S)[nH]c1[O-] ZINC000008655231 170344137 /nfs/dbraw/zinc/34/41/37/170344137.db2.gz JIGWRDXHGSZQLW-UHFFFAOYSA-N -2 1 281.268 1.568 40 0 CDABML Cc1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1C ZINC000217386436 358998011 /nfs/dbraw/zinc/99/80/11/358998011.db2.gz NIUOAIKQZSIZBB-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML Cc1cc(C)c(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c(C)c1 ZINC000217382934 358997155 /nfs/dbraw/zinc/99/71/55/358997155.db2.gz YETGZPUVNMTWED-UHFFFAOYSA-N -2 1 288.303 1.972 40 0 CDABML O=P([O-])([O-])[C@@H](Nc1nc[nH]n1)c1ccccc1 ZINC000016477571 356440233 /nfs/dbraw/zinc/44/02/33/356440233.db2.gz XRSNTJSZEMUFIB-MRVPVSSYSA-N -2 1 254.186 1.093 40 0 CDABML CC(=O)CCC(=O)c1c(OC(C)=O)cc([O-])cc1C(=O)[O-] ZINC001570007665 1170058010 /nfs/dbraw/zinc/05/80/10/1170058010.db2.gz ZVNOLUHFTHTVTF-UHFFFAOYSA-N -2 1 294.259 1.568 40 0 CDABML Cc1cccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1 ZINC000217390134 358998259 /nfs/dbraw/zinc/99/82/59/358998259.db2.gz SRGLMKSJMJKFQU-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML Cc1cc(=O)n(-c2ccccc2S(=O)(=O)[O-])[n-]1 ZINC000016607331 356443111 /nfs/dbraw/zinc/44/31/11/356443111.db2.gz FHOSUHKLSWNJJZ-UHFFFAOYSA-N -2 1 254.267 1.046 40 0 CDABML Cc1cccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1C ZINC000058038154 357374683 /nfs/dbraw/zinc/37/46/83/357374683.db2.gz UVEAGGNJSKRNRD-UHFFFAOYSA-N -2 1 274.276 1.664 40 0 CDABML O=C([O-])CN1C(=O)N/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000408594189 326809987 /nfs/dbraw/zinc/80/99/87/326809987.db2.gz SUUVBVFZLLLELZ-XBXARRHUSA-N -2 1 296.666 1.023 40 0 CDABML O=C([O-])c1ccccc1NC=C1SC(=O)[N-]C1=O ZINC000584906285 342111856 /nfs/dbraw/zinc/11/18/56/342111856.db2.gz PWWLPNAAEMWYLK-YVMONPNESA-N -2 1 264.262 1.621 40 0 CDABML O=C([O-])[C@H]1CCn2c(C(=O)c3ccc([O-])cc3)ccc21 ZINC000021981233 171344410 /nfs/dbraw/zinc/34/44/10/171344410.db2.gz PIQMOWBWPFGZMW-NSHDSACASA-N -2 1 271.272 1.997 40 0 world CDABML O=C(Nc1cccs1)c1c(=O)[n-]c(=S)[nH]c1[O-] ZINC000016957957 356449356 /nfs/dbraw/zinc/44/93/56/356449356.db2.gz FMEGFTSXHMTNRB-UHFFFAOYSA-N -2 1 269.307 1.452 40 0 CDABML Cc1ccc(OCc2nc(C(=O)[O-])cc(=O)[n-]2)cc1 ZINC000049470123 357217648 /nfs/dbraw/zinc/21/76/48/357217648.db2.gz NMQROOXEZPZDHP-UHFFFAOYSA-N -2 1 260.249 1.356 40 0 CDABML O=C([O-])c1cccc(NC=C2SC(=O)[N-]C2=O)c1 ZINC000618254598 364035467 /nfs/dbraw/zinc/03/54/67/364035467.db2.gz FIWKEEUIJJUWOS-YVMONPNESA-N -2 1 264.262 1.621 40 0 CDABML Nc1ccc(N2CCC(C(=O)[O-])CC2)c(C(=O)[O-])c1 ZINC000216931960 303495915 /nfs/dbraw/zinc/49/59/15/303495915.db2.gz DSSSGZZNHFICBL-UHFFFAOYSA-N -2 1 264.281 1.268 40 0 CDABML COc1ccccc1OCc1nc(C(=O)[O-])cc(=O)[n-]1 ZINC000049470147 357217588 /nfs/dbraw/zinc/21/75/88/357217588.db2.gz TVOXAXJJOVDPBP-UHFFFAOYSA-N -2 1 276.248 1.056 40 0 CDABML Cc1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000020134281 171022269 /nfs/dbraw/zinc/02/22/69/171022269.db2.gz DWCCLJXGEPVWGC-UHFFFAOYSA-N -2 1 260.249 1.356 40 0 CDABML CC(C)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-] ZINC000026396300 1165705565 /nfs/dbraw/zinc/70/55/65/1165705565.db2.gz MWBPXSVUZLBEIY-UHFFFAOYSA-N -3 1 286.972 1.863 40 0 CDABML CC(C)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])O ZINC000026396300 1165705572 /nfs/dbraw/zinc/70/55/72/1165705572.db2.gz MWBPXSVUZLBEIY-UHFFFAOYSA-N -2 1 286.972 1.863 40 0 CDABML CC(C)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])O ZINC000026396300 1165705578 /nfs/dbraw/zinc/70/55/78/1165705578.db2.gz MWBPXSVUZLBEIY-UHFFFAOYSA-N -2 1 286.972 1.863 40 0 CDABML CC(C)OP(=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O ZINC000026396300 1165705582 /nfs/dbraw/zinc/70/55/82/1165705582.db2.gz MWBPXSVUZLBEIY-UHFFFAOYSA-N -2 1 286.972 1.863 40 0 CDABML CC(C)OP(=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O ZINC000026396300 1165705587 /nfs/dbraw/zinc/70/55/87/1165705587.db2.gz MWBPXSVUZLBEIY-UHFFFAOYSA-N -2 1 286.972 1.863 40 0 CDABML O=C([O-])C1CC([N-]S(=O)(=O)c2cccc(F)c2F)C1 ZINC000871637573 679853457 /nfs/dbraw/zinc/85/34/57/679853457.db2.gz GRPSJQULZHOQRJ-UHFFFAOYSA-N -2 1 291.275 1.106 40 0 CDABML Cc1ccccc1OCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1 ZINC000049468687 357216886 /nfs/dbraw/zinc/21/68/86/357216886.db2.gz CQCUSQDSKAQNLN-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML Cc1cccc(C)c1OCc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000217386334 358998314 /nfs/dbraw/zinc/99/83/14/358998314.db2.gz NBAFVUBTIIFPML-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML COc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)cc1Cl ZINC000076399938 177016426 /nfs/dbraw/zinc/01/64/26/177016426.db2.gz OWSFACFPNXQEEB-UHFFFAOYSA-N -2 1 268.656 1.938 40 0 CDABML O=C([O-])CCc1c([O-])nc(Cc2ccccc2)[nH]c1=O ZINC000016857253 356448664 /nfs/dbraw/zinc/44/86/64/356448664.db2.gz CPZKTRZHORPUOR-UHFFFAOYSA-N -2 1 274.276 1.084 40 0 CDABML Cc1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000049468613 357217659 /nfs/dbraw/zinc/21/76/59/357217659.db2.gz XNUPXYZHYFUITP-UHFFFAOYSA-N -2 1 274.276 1.284 40 0 CDABML CC(=O)c1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000217382429 358997451 /nfs/dbraw/zinc/99/74/51/358997451.db2.gz DRWHRXGUAOTNRK-UHFFFAOYSA-N -2 1 288.259 1.250 40 0 CDABML Cc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000049468690 357217691 /nfs/dbraw/zinc/21/76/91/357217691.db2.gz VGODSFXNODZKDB-UHFFFAOYSA-N -2 1 288.303 1.593 40 0 CDABML O=C([O-])c1ccc(CNCc2ccc(C(=O)[O-])cc2)o1 ZINC000008729683 170350444 /nfs/dbraw/zinc/35/04/44/170350444.db2.gz BJXZAYVMODCKQP-UHFFFAOYSA-N -2 1 275.260 1.966 40 0 CDABML Cc1cccc(C)c1OCc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000058038181 357374884 /nfs/dbraw/zinc/37/48/84/357374884.db2.gz DEYWALZIJRJZBY-UHFFFAOYSA-N -2 1 274.276 1.664 40 0 CDABML CN(Cc1ccccc1)c1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000059130849 357422414 /nfs/dbraw/zinc/42/24/14/357422414.db2.gz DEDFWWWIRSCVAV-UHFFFAOYSA-N -2 1 259.265 1.105 40 0 CDABML Cc1cccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c1 ZINC000217384694 358996863 /nfs/dbraw/zinc/99/68/63/358996863.db2.gz XBOVKGQBASPFGA-UHFFFAOYSA-N -2 1 274.276 1.284 40 0 CDABML O=C([O-])C1=Cc2ccccc2O[C@@]1([O-])C(F)(F)F ZINC000217808382 367258461 /nfs/dbraw/zinc/25/84/61/367258461.db2.gz KPOICNLYQATMDD-SNVBAGLBSA-N -2 1 260.167 1.798 40 0 CDABML COc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)cc1OC ZINC000217697222 359019731 /nfs/dbraw/zinc/01/97/31/359019731.db2.gz HFAXBMKHPZQLKR-UHFFFAOYSA-N -2 1 264.237 1.293 40 0 CDABML Cc1cccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000058038075 357374618 /nfs/dbraw/zinc/37/46/18/357374618.db2.gz KNGHKLJXIMVKNH-UHFFFAOYSA-N -2 1 260.249 1.356 40 0 CDABML Cc1ccc(-c2cc(=NC(=O)[C@H](C)C(=O)[O-])[nH][n-]2)s1 ZINC000566222645 390530668 /nfs/dbraw/zinc/53/06/68/390530668.db2.gz FJUWCEWQJNTQOF-ZETCQYMHSA-N -2 1 279.321 1.528 40 0 CDABML O=C([O-])c1ccc(NC=C2SC(=O)[N-]C2=O)cc1 ZINC000584906202 342111836 /nfs/dbraw/zinc/11/18/36/342111836.db2.gz BBQZNGLEWIYIMY-YVMONPNESA-N -2 1 264.262 1.621 40 0 CDABML Cc1nc(-c2cccs2)[n-]c(=O)c1CC(=O)[O-] ZINC000040543611 174324023 /nfs/dbraw/zinc/32/40/23/174324023.db2.gz OAGZIUOCSVTZEE-UHFFFAOYSA-N -2 1 250.279 1.846 40 0 CDABML O=C([O-])CCc1cnc(-c2cccs2)[n-]c1=O ZINC000214532655 358850920 /nfs/dbraw/zinc/85/09/20/358850920.db2.gz ZDTQZONFZAZPGI-UHFFFAOYSA-N -2 1 250.279 1.516 40 0 CDABML O=C(Nc1ccc(O)cc1)c1c(=O)[n-]c(=S)[nH]c1[O-] ZINC000008655694 170344250 /nfs/dbraw/zinc/34/42/50/170344250.db2.gz DVMISDHNZIDREG-UHFFFAOYSA-N -2 1 279.277 1.134 40 0 CDABML O=P([O-])([O-])[C@H](Nc1nc[nH]n1)c1ccccc1 ZINC000016477574 356440437 /nfs/dbraw/zinc/44/04/37/356440437.db2.gz XRSNTJSZEMUFIB-QMMMGPOBSA-N -2 1 254.186 1.093 40 0 CDABML COc1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000049468501 357216337 /nfs/dbraw/zinc/21/63/37/357216337.db2.gz UPKHKSIWRKHQTR-UHFFFAOYSA-N -2 1 276.248 1.056 40 0 CDABML O=C([O-])c1ccc([O-])c(I)n1 ZINC000039201303 304248785 /nfs/dbraw/zinc/24/87/85/304248785.db2.gz XFCLVVRAEPZKNU-UHFFFAOYSA-N -2 1 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