smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1 ZINC000328579157 201944156 /nfs/dbraw/zinc/94/41/56/201944156.db2.gz WUXIBIPCBZRYSR-UHFFFAOYSA-N -1 0 293.297 4.253 50 0 CIAARM O=C([O-])c1ccccc1SCc1ccccc1Cl ZINC000002585102 169814388 /nfs/dbraw/zinc/81/43/88/169814388.db2.gz PCTLLIWMHDNWCC-UHFFFAOYSA-N -1 0 278.760 4.331 50 0 CIAARM Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)[O-] ZINC000000096571 169535005 /nfs/dbraw/zinc/53/50/05/169535005.db2.gz YYQFBUCGMUABMK-UHFFFAOYSA-N -1 0 282.295 4.018 50 0 CIAARM O=C([O-])c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 ZINC000000509826 169659194 /nfs/dbraw/zinc/65/91/94/169659194.db2.gz CQNYRPSEJIZKNJ-UHFFFAOYSA-N -1 0 298.301 4.129 50 0 CIAARM CCCCCOC(C(=O)[O-])(c1ccccc1)c1ccccc1 ZINC000004728547 170007023 /nfs/dbraw/zinc/00/70/23/170007023.db2.gz ORSCQSZHZLUZMW-UHFFFAOYSA-N -1 0 298.382 4.222 50 0 CIAARM CC[C@@H](C)CCCCn1c(=O)c2ccccc2[n-]c1=S ZINC000004865209 170032576 /nfs/dbraw/zinc/03/25/76/170032576.db2.gz ZBKQWQVUESYNGG-GFCCVEGCSA-N -1 0 290.432 4.275 50 0 CIAARM CC[C@H](C)CCCCn1c(=O)c2ccccc2[n-]c1=S ZINC000004865210 170033020 /nfs/dbraw/zinc/03/30/20/170033020.db2.gz ZBKQWQVUESYNGG-LBPRGKRZSA-N -1 0 290.432 4.275 50 0 CIAARM Cc1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)o1 ZINC000004948463 170044563 /nfs/dbraw/zinc/04/45/63/170044563.db2.gz CWKXKZKDTUDCGW-DHZHZOJOSA-N -1 0 299.351 4.213 50 0 CIAARM CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)[O-] ZINC000005513130 170106079 /nfs/dbraw/zinc/10/60/79/170106079.db2.gz KUKJHGXXZWHSBG-WBGSEQOASA-N -1 0 280.408 4.241 50 0 endogenous,in-man CIAARM O=C([O-])c1ccc(Oc2ccnc3cc(Cl)ccc32)cc1 ZINC000005740803 170135817 /nfs/dbraw/zinc/13/58/17/170135817.db2.gz UJJAUQLUSFUMSM-UHFFFAOYSA-N -1 0 299.713 4.379 50 0 CIAARM S=c1[n-]nc([C@H]2C[C@@H]2c2ccccc2)n1-c1ccccc1 ZINC000005927504 170156486 /nfs/dbraw/zinc/15/64/86/170156486.db2.gz NZNVJIVQSTURJS-CABCVRRESA-N -1 0 293.395 4.201 50 0 CIAARM O=C([O-])/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000005997481 170166602 /nfs/dbraw/zinc/16/66/02/170166602.db2.gz XLVFABVMGWHYIV-DUXPYHPUSA-N -1 0 283.110 4.351 50 0 CIAARM CC[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)[O-] ZINC000006048923 170172310 /nfs/dbraw/zinc/17/23/10/170172310.db2.gz LCLOPEMJHSXARP-KRWDZBQOSA-N -1 0 298.382 4.255 50 0 CIAARM Cc1cc(C)c(C)c(Oc2coc3cc([O-])ccc3c2=O)c1 ZINC000006767815 170242122 /nfs/dbraw/zinc/24/21/22/170242122.db2.gz FCLUTKOBXYUJSC-UHFFFAOYSA-N -1 0 296.322 4.216 50 0 CIAARM CC(C)c1cccc(O[C@H](C(=O)[O-])c2ccccc2)c1 ZINC000011994821 170465632 /nfs/dbraw/zinc/46/56/32/170465632.db2.gz UCKNOALUUJJXLS-INIZCTEOSA-N -1 0 270.328 4.015 50 0 CIAARM CC(C)c1ccc(OCc2ccc(C(=O)[O-])s2)cc1 ZINC000012357611 170478606 /nfs/dbraw/zinc/47/86/06/170478606.db2.gz WDIAZYMTRWBUHZ-UHFFFAOYSA-N -1 0 276.357 4.149 50 0 CIAARM CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)[O-])c2C1 ZINC000020255055 171108661 /nfs/dbraw/zinc/10/86/61/171108661.db2.gz CSIGYJLDIGJVPF-LBPRGKRZSA-N -1 0 297.398 4.474 50 0 CIAARM Cc1ccc2nc(C(=O)[O-])cc(Nc3cccc(F)c3)c2c1 ZINC000021657782 171318228 /nfs/dbraw/zinc/31/82/28/171318228.db2.gz ATQAEDQJXAMVIX-UHFFFAOYSA-N -1 0 296.301 4.124 50 0 CIAARM O=C([O-])c1ccc(-c2cc(Cl)cc(Cl)c2)s1 ZINC000036379595 172626586 /nfs/dbraw/zinc/62/65/86/172626586.db2.gz WHLHVJQEBFYQDE-UHFFFAOYSA-N -1 0 273.140 4.420 50 0 CIAARM O=C([O-])c1cc(Oc2ccccc2Cl)nc2ccccc21 ZINC000037336567 173137694 /nfs/dbraw/zinc/13/76/94/173137694.db2.gz XHNBKFOIZFHRTH-UHFFFAOYSA-N -1 0 299.713 4.379 50 0 CIAARM Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1C(=O)[O-] ZINC000037337509 173138582 /nfs/dbraw/zinc/13/85/82/173138582.db2.gz PRZRLDGSVBNRSR-UHFFFAOYSA-N -1 0 295.363 4.484 50 0 CIAARM O=C([O-])c1c(F)cccc1Sc1ccc(Cl)cc1 ZINC000044224573 175154588 /nfs/dbraw/zinc/15/45/88/175154588.db2.gz VVDDRDCTWNHSMS-UHFFFAOYSA-N -1 0 282.723 4.329 50 0 CIAARM Cc1cccc(-c2cccc(C(=O)[O-])c2)c1Br ZINC000065336941 175709474 /nfs/dbraw/zinc/70/94/74/175709474.db2.gz GVRQICXYZWJICO-UHFFFAOYSA-N -1 0 291.144 4.123 50 0 CIAARM C[C@H]1c2ccccc2-c2nc3ccccc3c(C(=O)[O-])c21 ZINC000004542416 566910341 /nfs/dbraw/zinc/91/03/41/566910341.db2.gz QQTNFQXKVNIQFV-JTQLQIEISA-N -1 0 275.307 4.065 50 0 CIAARM O=C([O-])c1sc2ccc(Cl)cc2c1C(F)(F)F ZINC000090493634 567044006 /nfs/dbraw/zinc/04/40/06/567044006.db2.gz UMBVMXWKAATNFO-UHFFFAOYSA-N -1 0 280.654 4.272 50 0 CIAARM CC(C)(C)C1=Cc2ccccc2C12CCN(C(=O)[O-])CC2 ZINC000095726757 567135512 /nfs/dbraw/zinc/13/55/12/567135512.db2.gz UBYMHQRCVNBYKA-UHFFFAOYSA-N -1 0 285.387 4.141 50 0 CIAARM O=C([O-])CSc1c2ccccc2[nH]c1-c1cccs1 ZINC000000036657 567816707 /nfs/dbraw/zinc/81/67/07/567816707.db2.gz JKGNHXYZSCQLCL-UHFFFAOYSA-N -1 0 289.381 4.073 50 0 CIAARM O=C([O-])c1sccc1SCc1ccc(Cl)cc1 ZINC000000166221 567821010 /nfs/dbraw/zinc/82/10/10/567821010.db2.gz XPAOYGCCEDPYFE-UHFFFAOYSA-N -1 0 284.789 4.392 50 0 CIAARM CCc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2C)cc1 ZINC000000204299 567822179 /nfs/dbraw/zinc/82/21/79/567822179.db2.gz NPNBUHRSRXZKLR-UHFFFAOYSA-N -1 0 291.350 4.471 50 0 CIAARM O=C([O-])[C@H](Oc1ccc2ccccc2c1)c1ccccc1 ZINC000000334825 567825680 /nfs/dbraw/zinc/82/56/80/567825680.db2.gz IDMULDYJFJLFMW-QGZVFWFLSA-N -1 0 278.307 4.045 50 0 CIAARM CC(C)Oc1ccc([C@@H]2CCC[C@H](CC(=O)[O-])C2)cc1 ZINC000000395733 567828873 /nfs/dbraw/zinc/82/88/73/567828873.db2.gz QUYOJJNOUDXDAO-DZGCQCFKSA-N -1 0 276.376 4.222 50 0 CIAARM O=C([O-])c1cc(-c2ccccc2)nc(-c2ccccc2)c1 ZINC000000404078 567829361 /nfs/dbraw/zinc/82/93/61/567829361.db2.gz PWKUURSWFJBXGO-UHFFFAOYSA-N -1 0 275.307 4.114 50 0 CIAARM Cc1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1 ZINC000002344910 567845628 /nfs/dbraw/zinc/84/56/28/567845628.db2.gz OUOOEVBSNDYHGM-UHFFFAOYSA-N -1 0 277.323 4.217 50 0 CIAARM CCCc1ccc(C(=O)CCCCCCC(=O)[O-])cc1 ZINC000002579945 567848551 /nfs/dbraw/zinc/84/85/51/567848551.db2.gz IJYAOIUOOMEHIM-UHFFFAOYSA-N -1 0 276.376 4.247 50 0 CIAARM O=[P@]1([O-])C=C(c2ccccc2)c2cc(Cl)ccc2O1 ZINC000002867908 567849758 /nfs/dbraw/zinc/84/97/58/567849758.db2.gz BDQBVHWHJNBDDE-UHFFFAOYSA-N -1 0 292.658 4.307 50 0 CIAARM C/C(=C\c1ccccc1)c1cc(C(=O)[O-])c2ccccc2n1 ZINC000004039252 567855117 /nfs/dbraw/zinc/85/51/17/567855117.db2.gz FDMWQJITAOQCTD-ACCUITESSA-N -1 0 289.334 4.494 50 0 CIAARM CCCCCC(=O)C=C([O-])c1ccc(Br)cc1 ZINC000004113917 567855370 /nfs/dbraw/zinc/85/53/70/567855370.db2.gz GBIAGYMEOOTOCD-UHFFFAOYSA-N -1 0 297.192 4.171 50 0 CIAARM O=C([O-])CC/C(=C\c1ccco1)c1nc2ccccc2s1 ZINC000004206174 567855672 /nfs/dbraw/zinc/85/56/72/567855672.db2.gz FTNZCNLGUCNOKN-ZHACJKMWSA-N -1 0 299.351 4.295 50 0 CIAARM O=C([O-])/C(=C\c1cccc(Cl)c1)c1cccs1 ZINC000004206180 567855780 /nfs/dbraw/zinc/85/57/80/567855780.db2.gz PZSZVSZONHQZQF-FLIBITNWSA-N -1 0 264.733 4.027 50 0 CIAARM O=C([O-])c1cccc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000004204231 567855943 /nfs/dbraw/zinc/85/59/43/567855943.db2.gz ZNGKPPXJOKCBBF-UHFFFAOYSA-N -1 0 267.111 4.359 50 0 CIAARM CC(C)c1ccc([C@@H]2CCC/C(=C\C(=O)[O-])C2)cc1 ZINC000004528985 567857575 /nfs/dbraw/zinc/85/75/75/567857575.db2.gz CXDNNTHEUPNZIR-SICOMBFOSA-N -1 0 258.361 4.479 50 0 CIAARM COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)[O-] ZINC000013815386 567867912 /nfs/dbraw/zinc/86/79/12/567867912.db2.gz MNYBEULOKRVZKY-UTFCMNSLSA-N -1 0 268.397 4.195 50 0 in-vitro CIAARM Cc1ccc(CNc2ccc(C(=O)[O-])c(Cl)c2)s1 ZINC000016577071 567872967 /nfs/dbraw/zinc/87/29/67/567872967.db2.gz HJBWRWLMUCOWCW-UHFFFAOYSA-N -1 0 281.764 4.020 50 0 CIAARM CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)[O-])c2C1 ZINC000019229895 567877428 /nfs/dbraw/zinc/87/74/28/567877428.db2.gz OLFUQJZKMJBHMQ-LLVKDONJSA-N -1 0 283.371 4.084 50 0 CIAARM O=C([O-])[C@H](c1ccccc1)c1cccc2ccccc21 ZINC000019926377 567880225 /nfs/dbraw/zinc/88/02/25/567880225.db2.gz CCCIJQOCDOTVEA-QGZVFWFLSA-N -1 0 262.308 4.056 50 0 CIAARM CC[C@]1(C)C[C@H]([C@H](CC(=O)[O-])c2ccc(C)cc2)CCO1 ZINC000000367128 567887440 /nfs/dbraw/zinc/88/74/40/567887440.db2.gz CCIIGJMLEDCZPA-JFIYKMOQSA-N -1 0 290.403 4.149 50 0 CIAARM Cc1ccc(-c2cnc(-c3ccccc3C(=O)[O-])o2)cc1 ZINC000049557473 567893483 /nfs/dbraw/zinc/89/34/83/567893483.db2.gz QHDXXCCWUXBCLN-UHFFFAOYSA-N -1 0 279.295 4.015 50 0 CIAARM O=C([O-])c1cc(-c2ccc(F)cc2)cc(C(F)(F)F)c1 ZINC000065349604 567898783 /nfs/dbraw/zinc/89/87/83/567898783.db2.gz GXEMQUNYBDUJCM-UHFFFAOYSA-N -1 0 284.208 4.210 50 0 CIAARM O=C([O-])C1=CCC=C(c2ccccc2)[C@@H]1c1ccccc1 ZINC000071772149 567902268 /nfs/dbraw/zinc/90/22/68/567902268.db2.gz XXCOSULKONWCHJ-SFHVURJKSA-N -1 0 276.335 4.269 50 0 CIAARM O=C([O-])c1ccccc1SC/C=C\c1ccccc1 ZINC000033398888 567916908 /nfs/dbraw/zinc/91/69/08/567916908.db2.gz NCAHUDCGYUCRIA-TWGQIWQCSA-N -1 0 270.353 4.190 50 0 CIAARM O=C([O-])CCc1[nH]c2ccccc2c1Sc1ccccc1 ZINC000000224821 567925495 /nfs/dbraw/zinc/92/54/95/567925495.db2.gz OOUCSMAWBDNISE-UHFFFAOYSA-N -1 0 297.379 4.336 50 0 CIAARM Cc1ccc(-c2cc(C(=O)[O-])c3cc(F)ccc3n2)s1 ZINC000002522241 567937736 /nfs/dbraw/zinc/93/77/36/567937736.db2.gz DTUUYAZBACADPU-UHFFFAOYSA-N -1 0 287.315 4.109 50 0 CIAARM CC[C@@H](C)c1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000583651386 567940213 /nfs/dbraw/zinc/94/02/13/567940213.db2.gz KWIWGKXLIRTJEO-GFCCVEGCSA-N -1 0 297.354 4.151 50 0 CIAARM Cc1cc(C)c(Sc2ccccc2C(=O)[O-])c(C)c1 ZINC000018194646 567940516 /nfs/dbraw/zinc/94/05/16/567940516.db2.gz DLEFFBYFCGVRAW-UHFFFAOYSA-N -1 0 272.369 4.461 50 0 CIAARM COc1ccc(Nc2cccc(Cl)c2C)c(C(=O)[O-])c1 ZINC000005921546 570325988 /nfs/dbraw/zinc/32/59/88/570325988.db2.gz XPVLRDVWLREELK-UHFFFAOYSA-N -1 0 291.734 4.099 50 0 CIAARM O=C([O-])c1cc(C(F)(F)F)c(Cl)c2ccccc12 ZINC000095611727 185016415 /nfs/dbraw/zinc/01/64/15/185016415.db2.gz OSSUTHYGLYQBNB-UHFFFAOYSA-N -1 0 274.625 4.210 50 0 CIAARM CCCCc1ccc(C(=O)CCCCCC(=O)[O-])cc1 ZINC000002579952 169812876 /nfs/dbraw/zinc/81/28/76/169812876.db2.gz HJBJCPHBOYLQCE-UHFFFAOYSA-N -1 0 276.376 4.247 50 0 CIAARM CC(C)Oc1ccc(C(=O)CCCCCCC(=O)[O-])cc1 ZINC000002579985 169812882 /nfs/dbraw/zinc/81/28/82/169812882.db2.gz SKYZGFPQNMVFJI-UHFFFAOYSA-N -1 0 292.375 4.082 50 0 CIAARM O=C([O-])c1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000002584137 169814194 /nfs/dbraw/zinc/81/41/94/169814194.db2.gz RBIDZYHPEJGCQY-UHFFFAOYSA-N -1 0 297.137 4.271 50 0 CIAARM CCCCc1c(C)[nH]c2ccc(C(=O)[O-])cc2c1=S ZINC000002591753 169814743 /nfs/dbraw/zinc/81/47/43/169814743.db2.gz GEYQTLLBJRTPNV-UHFFFAOYSA-N -1 0 275.373 4.247 50 0 CIAARM O=C([O-])c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000000042151 169515097 /nfs/dbraw/zinc/51/50/97/169515097.db2.gz FTEWYGPKBUSJTI-UHFFFAOYSA-N -1 0 283.714 4.253 50 0 biogenic,in-vitro CIAARM O=C([O-])c1cc(-c2ccccc2)c(C(F)(F)F)s1 ZINC000000108533 169538531 /nfs/dbraw/zinc/53/85/31/169538531.db2.gz GIUAGKGTDDIMHB-UHFFFAOYSA-N -1 0 272.247 4.132 50 0 CIAARM Cc1ccc(S[C@H](CC(=O)[O-])c2ccccc2)cc1 ZINC000005942440 170159691 /nfs/dbraw/zinc/15/96/91/170159691.db2.gz IBSPUQMVZYXUNS-OAHLLOKOSA-N -1 0 272.369 4.303 50 0 CIAARM S=c1[n-]nc(SCc2cccc3ccccc32)s1 ZINC000006140473 170179509 /nfs/dbraw/zinc/17/95/09/170179509.db2.gz KWHDYVOORZSSGH-UHFFFAOYSA-N -1 0 290.438 4.272 50 0 CIAARM Cc1ccccc1/C=C/c1cc(C(=O)[O-])c2ccccc2n1 ZINC000006430649 170200765 /nfs/dbraw/zinc/20/07/65/170200765.db2.gz SVEGZVSUFTUHAU-ZHACJKMWSA-N -1 0 289.334 4.412 50 0 CIAARM CCc1cc2c(cc1[O-])oc(C)c(-c1ccccc1)c2=O ZINC000006574071 170214935 /nfs/dbraw/zinc/21/49/35/170214935.db2.gz GRDQXLAYZCAPSY-UHFFFAOYSA-N -1 0 280.323 4.036 50 0 CIAARM CC(C)c1ccc(CSc2n[n-]c(=S)s2)cc1 ZINC000006887916 170253399 /nfs/dbraw/zinc/25/33/99/170253399.db2.gz DGQFYWWIBRLTGX-UHFFFAOYSA-N -1 0 282.459 4.243 50 0 CIAARM Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc12 ZINC000008535849 170339313 /nfs/dbraw/zinc/33/93/13/170339313.db2.gz CQHRYOBNAFSETD-UHFFFAOYSA-N -1 0 286.714 4.127 50 0 CIAARM Cc1c(C)n(Cc2cccc(C)c2)c2ccc(C(=O)[O-])cc12 ZINC000008912241 170358949 /nfs/dbraw/zinc/35/89/49/170358949.db2.gz YPFGCEWCIKWNRV-UHFFFAOYSA-N -1 0 293.366 4.313 50 0 CIAARM O=C([O-])c1ccccc1COc1cccc(Cl)c1Cl ZINC000011953659 170461476 /nfs/dbraw/zinc/46/14/76/170461476.db2.gz AZZAZTXUHBKYLG-UHFFFAOYSA-N -1 0 297.137 4.271 50 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