smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1[C@@H](C(=O)[O-])CC[C@@H]1C(=O)[O-] ZINC000214063189 260227754 /nfs/dbraw/zinc/22/77/54/260227754.db2.gz SLRVVQIMKPOTNJ-RNFRBKRXSA-N -2 0 259.258 0.924 40 0 CCABRL O=C([O-])c1ccc(=O)n([C@@H](Cc2ncccn2)C(=O)[O-])c1 ZINC000257202421 190011063 /nfs/dbraw/zinc/01/10/63/190011063.db2.gz ALSISCTYCXVIRV-VIFPVBQESA-N -2 0 289.247 0.205 40 0 CCABRL O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c1 ZINC000075834980 304264814 /nfs/dbraw/zinc/26/48/14/304264814.db2.gz QOMKLUKJLFISBZ-SNVBAGLBSA-N -2 0 299.304 0.623 40 0 CCABRL CON(C(=O)CC(=O)[O-])[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000247839365 293350640 /nfs/dbraw/zinc/35/06/40/293350640.db2.gz NKAPXJURKVZSRC-SNVBAGLBSA-N -2 0 297.263 0.253 40 0 CCABRL CCOC(=O)[C@]1(C)CC[C@H](C(C(=O)[O-])C(=O)[O-])CC1=O ZINC000001620203 388754717 /nfs/dbraw/zinc/75/47/17/388754717.db2.gz JTTWLPOOGLEEKF-WPPNPWJKSA-N -2 0 286.280 0.710 40 0 CCABRL O=C([O-])CC[C@@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000003068358 347977203 /nfs/dbraw/zinc/97/72/03/347977203.db2.gz SVPDDVKESFWHJZ-MRVPVSSYSA-N -2 0 252.226 0.129 40 0 CCABRL O=C([O-])CC[C@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)[O-] ZINC000003874680 304061770 /nfs/dbraw/zinc/06/17/70/304061770.db2.gz QIWKCQDJZPRXNS-VIFPVBQESA-N -3 0 295.247 0.433 40 0 CCABRL O=C([O-])c1sc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-] ZINC000001720092 304285549 /nfs/dbraw/zinc/28/55/49/304285549.db2.gz LUEGQDUCMILDOJ-UHFFFAOYSA-N -4 0 260.179 0.541 40 0 CCABRL O=C([O-])C[C@H](Sc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000004430603 169967575 /nfs/dbraw/zinc/96/75/75/169967575.db2.gz WRSZGFWPWZGNEB-BYPYZUCNSA-N -2 0 268.254 0.373 40 0 CCABRL O=C([O-])c1cn(-c2ccc(C(=O)[O-])cc2)nc1C(=O)[O-] ZINC000072238874 176346952 /nfs/dbraw/zinc/34/69/52/176346952.db2.gz CQXJGHQLBMPRMT-UHFFFAOYSA-N -3 0 276.204 0.967 40 0 CCABRL Cn1ncc(C(=O)[O-])c1C(=O)NC1(C(=O)[O-])CCCCC1 ZINC000012397556 303048259 /nfs/dbraw/zinc/04/82/59/303048259.db2.gz HTAPOMOOYDGGFZ-UHFFFAOYSA-N -2 0 295.295 0.636 40 0 CCABRL Cc1nc2[n-]c(C(F)(F)F)nn2c(=O)c1CCC(=O)[O-] ZINC000100434716 256840806 /nfs/dbraw/zinc/84/08/06/256840806.db2.gz VVGFEGCVAABOOV-UHFFFAOYSA-N -2 0 290.201 0.762 40 0 CCABRL CNc1ccc(C(=O)NC(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000001710865 169747610 /nfs/dbraw/zinc/74/76/10/169747610.db2.gz OQXDSBHZNNKHNO-UHFFFAOYSA-N -2 0 280.280 0.776 40 0 CCABRL O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000001681378 347959745 /nfs/dbraw/zinc/95/97/45/347959745.db2.gz LXWLHBPEOKDYLU-AATRIKPKSA-N -2 0 292.247 0.080 40 0 CCABRL Cc1cc([C@](C)([NH3+])C(=O)[O-])ccc1P(=O)([O-])[O-] ZINC000027869371 348102147 /nfs/dbraw/zinc/10/21/47/348102147.db2.gz LLEOLNUKLKCAFG-JTQLQIEISA-N -2 0 259.198 0.057 40 0 in-vitro CCABRL O=C([O-])CCCc1nnc2nc(C(F)(F)F)[n-]n2c1=O ZINC000584905886 359245065 /nfs/dbraw/zinc/24/50/65/359245065.db2.gz VAVGNNFEDMBODU-UHFFFAOYSA-N -2 0 291.189 0.239 40 0 CCABRL O=C([O-])c1ccc(=O)n([C@H](Cc2ccccn2)C(=O)[O-])c1 ZINC000257300683 190029289 /nfs/dbraw/zinc/02/92/89/190029289.db2.gz RVHRHIANYSGZBV-LLVKDONJSA-N -2 0 288.259 0.810 40 0 CCABRL CCOC(=O)[C@@H](CCC(=O)[O-])[N-]C(=O)C(F)(F)F ZINC000033374276 348145511 /nfs/dbraw/zinc/14/55/11/348145511.db2.gz FDYYYAZAOZPMTO-RXMQYKEDSA-N -2 0 271.191 0.461 40 0 CCABRL O=C([O-])Cc1ccc(-n2nnc3c2c(=O)[nH][n-]c3=O)cc1 ZINC000016958838 348051913 /nfs/dbraw/zinc/05/19/13/348051913.db2.gz ZUDGBFUHSIHDKS-UHFFFAOYSA-N -2 0 287.235 0.249 40 0 CCABRL O=C([O-])C12[C@H]3CC[C@H](O3)C1(C(=O)[O-])[C@H]1CC[C@@H]2O1 ZINC000005029983 304035248 /nfs/dbraw/zinc/03/52/48/304035248.db2.gz RQHFXDCVBSUHLC-OFHPFEDKSA-N -2 0 254.238 0.251 40 0 CCABRL COC(=O)[N-]S(=O)(=O)C=C([O-])c1ccccc1 ZINC000001711427 169747976 /nfs/dbraw/zinc/74/79/76/169747976.db2.gz MVHATYPRQMJSDN-UHFFFAOYSA-N -2 0 257.267 0.555 40 0 CCABRL O=C([O-])CCn1c(=O)oc2cc(S(=O)(=O)[O-])ccc21 ZINC000005046241 170060158 /nfs/dbraw/zinc/06/01/58/170060158.db2.gz AJDZBNLDJRQBKB-UHFFFAOYSA-N -2 0 287.249 0.316 40 0 CCABRL CCNS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000001760556 347962824 /nfs/dbraw/zinc/96/28/24/347962824.db2.gz CXKNEFNHRUCBAY-UHFFFAOYSA-N -2 0 273.266 0.381 40 0 CCABRL CCn1cnc(C[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-])c1 ZINC000002028263 347965088 /nfs/dbraw/zinc/96/50/88/347965088.db2.gz GXKJVMQRGZWHFO-SSDOTTSWSA-N -2 0 279.218 0.577 40 0 CCABRL O=C([O-])[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000007881353 348009254 /nfs/dbraw/zinc/00/92/54/348009254.db2.gz IXHSQQVVLGDQJU-SSDOTTSWSA-N -2 0 293.235 0.173 40 0 CCABRL O=C([O-])CCc1ccc(O)c(OS(=O)(=O)[O-])c1 ZINC000065740292 304064249 /nfs/dbraw/zinc/06/42/49/304064249.db2.gz MIMULQQHBAZGER-UHFFFAOYSA-N -2 0 262.239 0.591 40 0 endogenous,in-man CCABRL Cc1cc(N2C[C@@H](C(=O)[O-])CC2=O)cc(C(=O)[O-])c1O ZINC000045953381 301342912 /nfs/dbraw/zinc/34/29/12/301342912.db2.gz UENGCMLXGKJZBA-ZETCQYMHSA-N -2 0 279.248 0.836 40 0 CCABRL O=C([O-])c1cnc2[n-]c(COc3ccccc3)nn2c1=O ZINC000100010417 349654623 /nfs/dbraw/zinc/65/46/23/349654623.db2.gz KFDOTNPHFDACDW-UHFFFAOYSA-N -2 0 286.247 0.695 40 0 CCABRL CCOC(=O)[C@]1(C)CC[C@@H](C(C(=O)[O-])C(=O)[O-])CC1=O ZINC000001620201 388754826 /nfs/dbraw/zinc/75/48/26/388754826.db2.gz JTTWLPOOGLEEKF-FUXBKTLASA-N -2 0 286.280 0.710 40 0 CCABRL O=C([O-])c1nc2cc3[nH]c(=O)[nH]c3cc2nc1C(=O)[O-] ZINC000016383615 304283538 /nfs/dbraw/zinc/28/35/38/304283538.db2.gz SXEIJINYDLLAAC-UHFFFAOYSA-N -2 0 274.192 0.196 40 0 CCABRL C[C@H](C(=O)[O-])[C@@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000001737937 169753293 /nfs/dbraw/zinc/75/32/93/169753293.db2.gz PCZYIIUYRJXTGB-IONNQARKSA-N -2 0 251.238 0.590 40 0 CCABRL O=C([O-])c1nn(-c2cccc(Cl)c2)c(=O)[n-]c1=O ZINC000062710226 348669189 /nfs/dbraw/zinc/66/91/89/348669189.db2.gz MOQDDAURGWEFBD-UHFFFAOYSA-N -2 0 267.628 0.272 40 0 CCABRL O=C([O-])C[C@H](CSC[P@](=O)([O-])O)C(=O)[O-] ZINC000001608521 304081511 /nfs/dbraw/zinc/08/15/11/304081511.db2.gz ZCARDBJHSMTFCZ-SCSAIBSYSA-N -3 0 258.188 0.030 40 0 CCABRL Cc1nnc(-n2nc(C(=O)[O-])c3ccccc3c2=O)[n-]c1=O ZINC000054361214 388930307 /nfs/dbraw/zinc/93/03/07/388930307.db2.gz ACZVJCRXYBWUHF-UHFFFAOYSA-N -2 0 299.246 0.283 40 0 CCABRL NC(=O)c1cc(C(N)=O)c(C(=O)[O-])cc1C(=O)[O-] ZINC000095938319 303231930 /nfs/dbraw/zinc/23/19/30/303231930.db2.gz VBGLAHNCYJVFHL-UHFFFAOYSA-N -2 0 252.182 0.850 40 0 CCABRL CC(C)(C)OC(=O)N1[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-] ZINC000214063128 333116611 /nfs/dbraw/zinc/11/66/11/333116611.db2.gz SLRVVQIMKPOTNJ-KNVOCYPGSA-N -2 0 259.258 0.924 40 0 CCABRL CCOC(=O)c1c(CCC(=O)[O-])c[nH]c1C(=O)[O-] ZINC000001671398 347959869 /nfs/dbraw/zinc/95/98/69/347959869.db2.gz QRMYDHILXZUMRV-UHFFFAOYSA-N -2 0 255.226 0.907 40 0 CCABRL CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@@H](O)CCC(=O)[O-] ZINC000299803705 354055252 /nfs/dbraw/zinc/05/52/52/354055252.db2.gz ULXBSPGUXOXVQB-XPUUQOCRSA-N -2 0 277.273 0.190 40 0 CCABRL O=C([O-])C[C@@H](NC(=O)c1ccccc1O)C(=O)[O-] ZINC000004800919 170019056 /nfs/dbraw/zinc/01/90/56/170019056.db2.gz JMJWCANHASMNST-SSDOTTSWSA-N -2 0 253.210 0.050 40 0 endogenous,in-man CCABRL COc1cc(N)ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001758258 347962379 /nfs/dbraw/zinc/96/23/79/347962379.db2.gz FXHINKSIXGEJHU-VIFPVBQESA-N -2 0 296.279 0.325 40 0 CCABRL O=C([O-])CC[C@@H](Nc1ncnc2nc[nH]c21)C(=O)[O-] ZINC000017302618 348053522 /nfs/dbraw/zinc/05/35/22/348053522.db2.gz MQCBXFWKGZZBMI-RXMQYKEDSA-N -2 0 265.229 0.083 40 0 CCABRL CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005140992 170070482 /nfs/dbraw/zinc/07/04/82/170070482.db2.gz UFBUCKLNZUNJHS-JTQLQIEISA-N -2 0 280.280 0.776 40 0 in-vivo CCABRL O=C([O-])/C=C\C(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000008616921 170342882 /nfs/dbraw/zinc/34/28/82/170342882.db2.gz LXWLHBPEOKDYLU-WAYWQWQTSA-N -2 0 292.247 0.080 40 0 CCABRL CC(C)[C@@H](NC(=O)N[C@@H](C(=O)[O-])C(C)C)C(=O)[O-] ZINC000001674929 347959518 /nfs/dbraw/zinc/95/95/18/347959518.db2.gz HAQWTQZRCQINBZ-HTQZYQBOSA-N -2 0 260.290 0.504 40 0 CCABRL CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000001723607 347961628 /nfs/dbraw/zinc/96/16/28/347961628.db2.gz UFBUCKLNZUNJHS-SNVBAGLBSA-N -2 0 280.280 0.776 40 0 in-vivo CCABRL [NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)[O-] ZINC000008378980 170334121 /nfs/dbraw/zinc/33/41/21/170334121.db2.gz HRDUMKHDIFUQGB-QMMMGPOBSA-N -2 0 295.178 0.868 40 0 in-vitro CCABRL CN1c2cc(C(=O)[O-])ccc2C([O-])=CS1(=O)=O ZINC000096517031 290318159 /nfs/dbraw/zinc/31/81/59/290318159.db2.gz VDLFZAYJGWDYCE-UHFFFAOYSA-N -2 0 255.251 0.347 40 0 CCABRL O=C1[N-]C(=O)/C(=C/c2ccc(/C=C3\NC(=O)[N-]C3=O)cc2)N1 ZINC000001637135 347958853 /nfs/dbraw/zinc/95/88/53/347958853.db2.gz GZMJNPDFTRZZQJ-OZDSWYPASA-N -2 0 298.258 0.047 40 0 CCABRL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O ZINC000005368549 304057579 /nfs/dbraw/zinc/05/75/79/304057579.db2.gz DLXXALMFLHHCTQ-BOYPTNNESA-N -2 0 295.291 0.336 40 0 in-vitro CCABRL O=C([O-])CC[C@H](Nc1ncnc2nc[nH]c21)C(=O)[O-] ZINC000001676920 347959403 /nfs/dbraw/zinc/95/94/03/347959403.db2.gz MQCBXFWKGZZBMI-YFKPBYRVSA-N -2 0 265.229 0.083 40 0 CCABRL C[C@@H](C(=O)[O-])[C@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000001737935 347961842 /nfs/dbraw/zinc/96/18/42/347961842.db2.gz PCZYIIUYRJXTGB-APPZFPTMSA-N -2 0 251.238 0.590 40 0 CCABRL O=C([O-])[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000007881354 348009571 /nfs/dbraw/zinc/00/95/71/348009571.db2.gz IXHSQQVVLGDQJU-ZETCQYMHSA-N -2 0 293.235 0.173 40 0 CCABRL COC(=O)N1[C@@H]2C=C[C@@H]([C@@H](C(=O)[O-])[C@H]2C(=O)[O-])[C@@H]1C ZINC000005276313 291189503 /nfs/dbraw/zinc/18/95/03/291189503.db2.gz QAOKJXBCIUHDPZ-CBHQDSPSSA-N -2 0 269.253 0.413 40 0 CCABRL CCN1c2cc(C(=O)[O-])ccc2C([O-])=CS1(=O)=O ZINC000096517032 389063389 /nfs/dbraw/zinc/06/33/89/389063389.db2.gz XHXLABOPLMMION-UHFFFAOYSA-N -2 0 269.278 0.737 40 0 CCABRL CCS(=O)(=O)[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])C[C@H]1C ZINC000242688508 389202661 /nfs/dbraw/zinc/20/26/61/389202661.db2.gz VQXHGFXBVMBJQS-BRDIYROLSA-N -2 0 264.299 0.375 40 0 CCABRL O=C([O-])C[C@@H](Sc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000008615499 170343090 /nfs/dbraw/zinc/34/30/90/170343090.db2.gz WRSZGFWPWZGNEB-SCSAIBSYSA-N -2 0 268.254 0.373 40 0 CCABRL CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])[C@@H](O)CCC(=O)[O-] ZINC000299803703 354055051 /nfs/dbraw/zinc/05/50/51/354055051.db2.gz ULXBSPGUXOXVQB-POYBYMJQSA-N -2 0 277.273 0.190 40 0 CCABRL O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])c1 ZINC000013027776 304264765 /nfs/dbraw/zinc/26/47/65/304264765.db2.gz QOMKLUKJLFISBZ-JTQLQIEISA-N -2 0 299.304 0.623 40 0 CCABRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CO ZINC000008436838 170336513 /nfs/dbraw/zinc/33/65/13/170336513.db2.gz MDSIZRKJVDMQOQ-GORDUTHDSA-N -3 0 262.091 0.151 40 0 in-vitro,metabolite CCABRL Cn1nc(C(=O)[O-])c(I)c1C(=O)[O-] ZINC000072339365 176371530 /nfs/dbraw/zinc/37/15/30/176371530.db2.gz MUWLPASDLVIRHG-UHFFFAOYSA-N -2 0 296.020 0.421 40 0 CCABRL CC(C)(C)OC(=O)N1[C@H](C(=O)[O-])CC[C@H]1C(=O)[O-] ZINC000214063245 260228030 /nfs/dbraw/zinc/22/80/30/260228030.db2.gz SLRVVQIMKPOTNJ-BQBZGAKWSA-N -2 0 259.258 0.924 40 0 CCABRL C[C@@H](Oc1ccc(/C=C2/NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000000573781 347950768 /nfs/dbraw/zinc/95/07/68/347950768.db2.gz OWTWMCDGDJMLEM-VSUWBIFXSA-N -2 0 276.248 0.719 40 0 CCABRL O=C([O-])c1nn(-c2ncccc2Cl)nc1C(=O)[O-] ZINC000089261680 349380778 /nfs/dbraw/zinc/38/07/78/349380778.db2.gz WOUJTCOEYBCBGW-UHFFFAOYSA-N -2 0 268.616 0.712 40 0 CCABRL O=C([O-])c1n[n-]c2cc(-c3ccccc3)nn2c1=O ZINC000100253670 304282746 /nfs/dbraw/zinc/28/27/46/304282746.db2.gz ZEJLXQWPLCTAJY-UHFFFAOYSA-N -2 0 256.221 0.783 40 0 CCABRL Cn1cc(C(=O)[O-])c(C(=O)NC2(C(=O)[O-])CCCCC2)n1 ZINC000012397558 170484855 /nfs/dbraw/zinc/48/48/55/170484855.db2.gz PRNIURRIZINTDO-UHFFFAOYSA-N -2 0 295.295 0.636 40 0 CCABRL CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])[C@H](O)CCC(=O)[O-] ZINC000299803702 354055317 /nfs/dbraw/zinc/05/53/17/354055317.db2.gz ULXBSPGUXOXVQB-HTRCEHHLSA-N -2 0 277.273 0.190 40 0 CCABRL 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