smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c2ccccc2s/c1=N\C(=O)c1ccccc1O ZINC000018145185 368740063 /nfs/dbraw/zinc/74/00/63/368740063.db2.gz VLQWLSJANMNBNH-MSUUIHNZSA-N 0 2 298.367 3.169 40 0 CGABLN Cc1c[nH]c([C@H]2CCCN(C(=O)C=Cc3ccccc3)C2)n1 ZINC000257326080 190034046 /nfs/dbraw/zinc/03/40/46/190034046.db2.gz WVSLXXHBFWHHDY-SCOAYWHSSA-N 0 2 295.386 3.138 40 0 CGABLN Nc1ccc([NH2+]CCC2=CCCCC2)c(C(=O)[O-])c1 ZINC000225323374 376303203 /nfs/dbraw/zinc/30/32/03/376303203.db2.gz JBQDOVAJGRIQCE-UHFFFAOYSA-N 0 2 260.337 3.269 40 0 CGABLN [NH3+]c1ccc(NCCC2=CCCCC2)c(C(=O)[O-])c1 ZINC000225323374 376303207 /nfs/dbraw/zinc/30/32/07/376303207.db2.gz JBQDOVAJGRIQCE-UHFFFAOYSA-N 0 2 260.337 3.269 40 0 CGABLN OCCSC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000006500199 170207766 /nfs/dbraw/zinc/20/77/66/170207766.db2.gz ROMAARXNRNNPSD-UHFFFAOYSA-N 0 2 282.217 3.416 40 0 CGABLN CC(=O)[C@H](CC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000036020407 369007183 /nfs/dbraw/zinc/00/71/83/369007183.db2.gz ZBNHMYDPJOWABG-INIZCTEOSA-N 0 2 280.323 3.348 40 0 CGABLN CC(=O)C(CC(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000036020407 369007185 /nfs/dbraw/zinc/00/71/85/369007185.db2.gz ZBNHMYDPJOWABG-INIZCTEOSA-N 0 2 280.323 3.348 40 0 CGABLN O=c1nc(CNc2ccc3c(c2)CCC3)[nH]c2ccsc21 ZINC000009548941 170381282 /nfs/dbraw/zinc/38/12/82/170381282.db2.gz NEPOFYUUEJUXQG-UHFFFAOYSA-N 0 2 297.383 3.085 40 0 CGABLN Cc1c[nH]c([C@@H]2CCCN(C(=O)C=Cc3ccccc3)C2)n1 ZINC000257326081 190033969 /nfs/dbraw/zinc/03/39/69/190033969.db2.gz WVSLXXHBFWHHDY-ZNFPLGDCSA-N 0 2 295.386 3.138 40 0 CGABLN Cc1ccc(NS(=O)(=O)c2ccc(F)s2)c(C)c1 ZINC000225387287 376306296 /nfs/dbraw/zinc/30/62/96/376306296.db2.gz FBAYNXRAFIMTNM-UHFFFAOYSA-N 0 2 285.365 3.305 40 0 CGABLN O=C(Nc1ccccc1O)N1N=C(c2ccccc2)CC1=O ZINC000009926851 170391125 /nfs/dbraw/zinc/39/11/25/170391125.db2.gz UPQXWHBQTRCUBK-UHFFFAOYSA-N 0 2 295.298 3.042 40 0 CGABLN O=C(NC(=S)Nc1ccccc1S)c1cccs1 ZINC000039763437 174172207 /nfs/dbraw/zinc/17/22/07/174172207.db2.gz KEHBXQVIDZDKTK-UHFFFAOYSA-N 0 2 294.426 3.164 40 0 CGABLN CC(=O)Oc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 ZINC000077031639 177156108 /nfs/dbraw/zinc/15/61/08/177156108.db2.gz ZCEVJMPLRAGWNX-UHFFFAOYSA-N 0 2 296.278 3.091 40 0 biogenic CGABLN O=c1cc(O)[nH]c2c(Cl)ccc(Br)c12 ZINC000606296616 348173657 /nfs/dbraw/zinc/17/36/57/348173657.db2.gz BVGZTVLGRFQCOB-UHFFFAOYSA-N 0 2 274.501 3.062 40 0 CGABLN COC(=O)C=C(O)c1ccccc1-c1ccccc1 ZINC000002575898 368466758 /nfs/dbraw/zinc/46/67/58/368466758.db2.gz HLMGQPAPKQKGIT-UHFFFAOYSA-N 0 2 254.285 3.099 40 0 CGABLN COc1ccc(-c2ccc(C(=O)[O-])c(N3CCCC3)[nH+]2)cc1 ZINC000049903915 369422523 /nfs/dbraw/zinc/42/25/23/369422523.db2.gz XQSZMUGDVDHDAH-UHFFFAOYSA-N 0 2 298.342 3.056 40 0 CGABLN N=c1[nH]nc(/C(=C/c2ccc(O)cc2)c2ccccc2)s1 ZINC000408718475 380021291 /nfs/dbraw/zinc/02/12/91/380021291.db2.gz ZMKZRHKCMIHSRV-GXDHUFHOSA-N 0 2 295.367 3.245 40 0 CGABLN Cc1cc(Nc2cccc(C(=O)[O-])c2)nc(C(C)C)[nH+]1 ZINC000008702965 170347739 /nfs/dbraw/zinc/34/77/39/170347739.db2.gz CXMQIQZQGWRMDG-UHFFFAOYSA-N 0 2 271.320 3.350 40 0 CGABLN O=c1c2c([nH]n1-c1ccccc1)-c1ccccc1CS2 ZINC000001869673 304815757 /nfs/dbraw/zinc/81/57/57/304815757.db2.gz ZSQFBFDZTRDPQI-UHFFFAOYSA-N 0 2 280.352 3.438 40 0 CGABLN COc1cc(C)c(C[C@@H]2SC(=O)NC2=O)cc1C(C)C ZINC000008333893 344873602 /nfs/dbraw/zinc/87/36/02/344873602.db2.gz SYPWWTQFKFCFIN-ZDUSSCGKSA-N 0 2 293.388 3.021 40 0 CGABLN CC(C)(C)c1cc2ccccc2c2[nH+]c(C(=O)[O-])cn21 ZINC000078404187 278558950 /nfs/dbraw/zinc/55/89/50/278558950.db2.gz MWYZUZAQQJDQIL-UHFFFAOYSA-N 0 2 268.316 3.483 40 0 CGABLN O=C([O-])c1ccc[nH+]c1N1CCC[C@@H]1c1ccccc1 ZINC000006732261 304272160 /nfs/dbraw/zinc/27/21/60/304272160.db2.gz PINOXEVUPOYFIX-CQSZACIVSA-N 0 2 268.316 3.121 40 0 CGABLN Cc1nnc(SC(=S)Nc2ccccc2)s1 ZINC000006391851 170197652 /nfs/dbraw/zinc/19/76/52/170197652.db2.gz HOMUQQUVCDKEEK-UHFFFAOYSA-N 0 2 267.404 3.336 40 0 CGABLN CCCCn1c2ccc(C(=O)[O-])cc2[nH+]c1CCC ZINC000037309579 173112685 /nfs/dbraw/zinc/11/26/85/173112685.db2.gz JEYRDPQGGZEVTC-UHFFFAOYSA-N 0 2 260.337 3.487 40 0 CGABLN Cc1cc(OCc2n[nH]c(=S)o2)cc(C)c1Cl ZINC000009286954 301377950 /nfs/dbraw/zinc/37/79/50/301377950.db2.gz AQPXLBGWDQTZGC-UHFFFAOYSA-N 0 2 270.741 3.208 40 0 CGABLN COc1ccc(-c2ccc(C(=O)[O-])c(NC(C)C)[nH+]2)cc1 ZINC000049884268 369421280 /nfs/dbraw/zinc/42/12/80/369421280.db2.gz SRFROKQVGHUDBN-UHFFFAOYSA-N 0 2 286.331 3.276 40 0 CGABLN O=C(c1ccccc1F)N1CCC(Cc2ccncc2)CC1 ZINC000257323434 190034432 /nfs/dbraw/zinc/03/44/32/190034432.db2.gz WKDQALKRJBWHMF-UHFFFAOYSA-N 0 2 298.361 3.316 40 0 CGABLN Nc1ccccc1[C@@H]1C(=O)c2sccc2NC1=S ZINC000095913261 640816739 /nfs/dbraw/zinc/81/67/39/640816739.db2.gz AQAXJOGTIUTHSX-SNVBAGLBSA-N 0 2 274.370 3.050 40 0 CGABLN Nc1ccc([NH2+]CCc2ccc(Cl)cc2)c(C(=O)[O-])c1 ZINC000048765604 369369715 /nfs/dbraw/zinc/36/97/15/369369715.db2.gz KLODIXBSMWMEMU-UHFFFAOYSA-N 0 2 290.750 3.275 40 0 CGABLN COc1ccccc1-c1cc(=O)n(-c2ccccc2OC)[nH]1 ZINC000009939850 170391621 /nfs/dbraw/zinc/39/16/21/170391621.db2.gz YYYSQINDNQXLJJ-UHFFFAOYSA-N 0 2 296.326 3.262 40 0 CGABLN Cc1[nH+]c(CCCCCCCC(=O)[O-])ccc1O ZINC000013283763 368649481 /nfs/dbraw/zinc/64/94/81/368649481.db2.gz XJGQLLRXSMNSRS-UHFFFAOYSA-N 0 2 251.326 3.063 40 0 CGABLN CC(=O)[C@H]1C(=O)c2ccccc2C[C@H]1c1ccccc1 ZINC000024717841 278236962 /nfs/dbraw/zinc/23/69/62/278236962.db2.gz WQZRBTLIEQUHRL-DLBZAZTESA-N 0 2 264.324 3.414 40 0 CGABLN CC(=O)C1=C(O)c2ccccc2C[C@H]1c1ccccc1 ZINC000024717841 278236963 /nfs/dbraw/zinc/23/69/63/278236963.db2.gz WQZRBTLIEQUHRL-DLBZAZTESA-N 0 2 264.324 3.414 40 0 CGABLN COc1ccc(C(=O)Nc2ccc(S)cc2)cc1 ZINC000016216354 368710230 /nfs/dbraw/zinc/71/02/30/368710230.db2.gz SROUFSRLNWYQHI-UHFFFAOYSA-N 0 2 259.330 3.236 40 0 CGABLN CCc1ccccc1NS(=O)(=O)c1ccc(F)s1 ZINC000225387071 376306151 /nfs/dbraw/zinc/30/61/51/376306151.db2.gz JRJPSZSMMAIGCJ-UHFFFAOYSA-N 0 2 285.365 3.250 40 0 CGABLN COc1cccc(C2=NN(c3ccc(C)cc3C)C(=O)C2)c1 ZINC000390822708 566984293 /nfs/dbraw/zinc/98/42/93/566984293.db2.gz HLOKHVMXEMKDGB-UHFFFAOYSA-N 0 2 294.354 3.453 40 0 CGABLN OC(=CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 ZINC000001614816 368423297 /nfs/dbraw/zinc/42/32/97/368423297.db2.gz XYURDMMAZIHRCO-UHFFFAOYSA-N 0 2 292.200 3.177 40 0 CGABLN CCC(CC)NC(=S)Nc1cccc(C(=O)OC)c1C ZINC000225801009 189765041 /nfs/dbraw/zinc/76/50/41/189765041.db2.gz SWTVHJMCRCJBRO-UHFFFAOYSA-N 0 2 294.420 3.257 40 0 CGABLN Oc1c(F)c(Br)ccc1C(F)(F)F ZINC000090413560 304844300 /nfs/dbraw/zinc/84/43/00/304844300.db2.gz JXXPBPTZTIQMCN-UHFFFAOYSA-N 0 2 258.996 3.313 40 0 CGABLN CC[C@H](C(=O)[O-])n1c2ccccc2[nH+]c1CC(C)C ZINC000033757012 326900988 /nfs/dbraw/zinc/90/09/88/326900988.db2.gz MUPPTNNOQISPSO-GFCCVEGCSA-N 0 2 260.337 3.271 40 0 CGABLN CCOC(=O)C=C(O)c1ccccc1-c1ccccc1 ZINC000095728844 185022214 /nfs/dbraw/zinc/02/22/14/185022214.db2.gz ICVPIMBNKIXKHI-UHFFFAOYSA-N 0 2 268.312 3.490 40 0 CGABLN CC(C)Cc1c(O)c2cc(Cl)ccc2[nH]c1=O ZINC000034429171 344939840 /nfs/dbraw/zinc/93/98/40/344939840.db2.gz KPARBQZODQESBM-UHFFFAOYSA-N 0 2 251.713 3.086 40 0 CGABLN Cc1ccccc1C1=NN(c2nc3ccccc3[nH]2)C(=O)C1 ZINC000014607929 302074204 /nfs/dbraw/zinc/07/42/04/302074204.db2.gz PKXOOSKSSZXTHD-UHFFFAOYSA-N 0 2 290.326 3.430 40 0 CGABLN Cc1ccccc1-c1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1 ZINC000014607929 302074210 /nfs/dbraw/zinc/07/42/10/302074210.db2.gz PKXOOSKSSZXTHD-UHFFFAOYSA-N 0 2 290.326 3.430 40 0 CGABLN Cc1cccc(C)c1NS(=O)(=O)c1ccc(F)s1 ZINC000225387126 376306115 /nfs/dbraw/zinc/30/61/15/376306115.db2.gz UOUSKNXOMMUYSY-UHFFFAOYSA-N 0 2 285.365 3.305 40 0 CGABLN Cc1c[nH]c([C@@H]2CCC[N@@H+](Cc3ccsc3)C2)[nH+]1 ZINC000257330722 377795217 /nfs/dbraw/zinc/79/52/17/377795217.db2.gz XPPWJNYWVFTHQZ-CYBMUJFWSA-N 0 2 261.394 3.159 40 0 CGABLN C[C@@H](CCc1ccccc1)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000044483159 175179826 /nfs/dbraw/zinc/17/98/26/175179826.db2.gz DBRKFIAHUHSYQH-LBPRGKRZSA-N 0 2 284.359 3.400 40 0 CGABLN C[C@@H](CCc1ccccc1)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000044483159 175179828 /nfs/dbraw/zinc/17/98/28/175179828.db2.gz DBRKFIAHUHSYQH-LBPRGKRZSA-N 0 2 284.359 3.400 40 0 CGABLN Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1 ZINC000005489256 326815834 /nfs/dbraw/zinc/81/58/34/326815834.db2.gz UISXQZZCFHIEPU-UHFFFAOYSA-N 0 2 264.350 3.369 40 0 CGABLN Cc1ccc(C)c(NS(=O)(=O)c2ccc(F)s2)c1 ZINC000225387017 376305998 /nfs/dbraw/zinc/30/59/98/376305998.db2.gz JAHBFMANMYBRAK-UHFFFAOYSA-N 0 2 285.365 3.305 40 0 CGABLN Cn1c(CCCCC(=O)[O-])[nH+]c2ccc(Cl)cc21 ZINC000095618976 185016432 /nfs/dbraw/zinc/01/64/32/185016432.db2.gz RCUSIDOMQUDQBJ-UHFFFAOYSA-N 0 2 266.728 3.024 40 0 CGABLN CCOC(=O)C=C(O)c1cccc(-c2ccccc2)c1 ZINC000002575930 368466049 /nfs/dbraw/zinc/46/60/49/368466049.db2.gz GGPCOTQUFRKOJH-UHFFFAOYSA-N 0 2 268.312 3.490 40 0 CGABLN Cc1[nH+]c(N2CCCc3ccccc32)ccc1C(=O)[O-] ZINC000072224953 369817036 /nfs/dbraw/zinc/81/70/36/369817036.db2.gz WDDXVWYWFRZFKY-UHFFFAOYSA-N 0 2 268.316 3.173 40 0 CGABLN Cc1cc(C)cc(Nc2ccc([NH3+])cc2C(=O)[O-])c1 ZINC000037930570 301226957 /nfs/dbraw/zinc/22/69/57/301226957.db2.gz UICQSTZMHVBFNG-UHFFFAOYSA-N 0 2 256.305 3.327 40 0 CGABLN Cc1noc(C)c1S(=O)(=O)Nc1c(C)cc(C)cc1C ZINC000006728881 302844715 /nfs/dbraw/zinc/84/47/15/302844715.db2.gz HZSFIDKJPFXCEC-UHFFFAOYSA-N 0 2 294.376 3.018 40 0 CGABLN Oc1cc(F)c(Br)cc1Br ZINC000157314223 296590177 /nfs/dbraw/zinc/59/01/77/296590177.db2.gz KTTZXTFQYDAFOQ-UHFFFAOYSA-N 0 2 269.895 3.056 40 0 CGABLN CCCc1nc(Nc2cccc(C(=O)[O-])c2)cc(C)[nH+]1 ZINC000008702962 170347607 /nfs/dbraw/zinc/34/76/07/170347607.db2.gz FWCWDGOIHMKKMI-UHFFFAOYSA-N 0 2 271.320 3.179 40 0 CGABLN N=c1[nH]nc(/C(=C/c2ccccc2O)c2ccccc2)s1 ZINC000408718100 260027903 /nfs/dbraw/zinc/02/79/03/260027903.db2.gz JJEFFZHZHYDSSW-JLHYYAGUSA-N 0 2 295.367 3.245 40 0 CGABLN Cc1c(Cl)cccc1Nc1nnc(C(C)(C)C)c(=O)[nH]1 ZINC000002718769 368474435 /nfs/dbraw/zinc/47/44/35/368474435.db2.gz CKFDDQVNVJMXNT-UHFFFAOYSA-N 0 2 292.770 3.168 40 0 CGABLN CCc1c(C)[nH]n2c1nc(-c1ccc(COC)cc1)cc2=O ZINC000100775770 370283224 /nfs/dbraw/zinc/28/32/24/370283224.db2.gz YEQBWXQLGROQCU-UHFFFAOYSA-N 0 2 297.358 3.119 40 0 CGABLN O=C1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 ZINC000100989616 370286237 /nfs/dbraw/zinc/28/62/37/370286237.db2.gz QBWPDGFMRLCTJG-UHFFFAOYSA-N 0 2 270.719 3.481 40 0 CGABLN CC(C)CNC(=O)c1cnc(-c2ccc(Cl)cc2)nc1 ZINC000222600380 189732345 /nfs/dbraw/zinc/73/23/45/189732345.db2.gz BYDSYYBHVMORMN-UHFFFAOYSA-N 0 2 289.766 3.183 40 0 CGABLN O=C1CC(c2ccccc2)=NN1c1nc2ccccc2o1 ZINC000014607857 368682830 /nfs/dbraw/zinc/68/28/30/368682830.db2.gz ZTZQVADGPKTODJ-UHFFFAOYSA-N 0 2 277.283 3.386 40 0 CGABLN O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2o1 ZINC000014607857 368682837 /nfs/dbraw/zinc/68/28/37/368682837.db2.gz ZTZQVADGPKTODJ-UHFFFAOYSA-N 0 2 277.283 3.386 40 0 CGABLN O=C(c1ccccc1)C1=C(O)c2ccccc2CC1 ZINC000100084068 370271577 /nfs/dbraw/zinc/27/15/77/370271577.db2.gz HUCQLDZSDDSFKF-HNNXBMFYSA-N 0 2 250.297 3.315 40 0 CGABLN O=c1c(CC2CC2)c(O)[nH]c2cccc(Br)c12 ZINC000685936838 544109642 /nfs/dbraw/zinc/10/96/42/544109642.db2.gz AKYUDXZANIMRMR-UHFFFAOYSA-N 0 2 294.148 3.361 40 0 CGABLN O=C1Nc2cccc(Br)c2C(=O)C1CC1CC1 ZINC000685936838 544109644 /nfs/dbraw/zinc/10/96/44/544109644.db2.gz AKYUDXZANIMRMR-UHFFFAOYSA-N 0 2 294.148 3.361 40 0 CGABLN Cc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2[nH]1 ZINC000005445848 302872715 /nfs/dbraw/zinc/87/27/15/302872715.db2.gz YWGPPYHEKOODTF-UHFFFAOYSA-N 0 2 292.294 3.350 40 0 CGABLN O=C(c1ccccc1)C1=C(O)c2ccccc2CC1 ZINC000001583660 368421201 /nfs/dbraw/zinc/42/12/01/368421201.db2.gz HUCQLDZSDDSFKF-OAHLLOKOSA-N 0 2 250.297 3.315 40 0 CGABLN Cc1[nH]n(-c2ccccc2)c(=O)c1-n1cc2ccccc2n1 ZINC000100988555 392269393 /nfs/dbraw/zinc/26/93/93/392269393.db2.gz IIPDYVPNKBRACF-MRXNPFEDSA-N 0 2 290.326 3.000 40 0 CGABLN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1CC(C)C ZINC000037309712 173112719 /nfs/dbraw/zinc/11/27/19/173112719.db2.gz JYCMWOYNFCOFEH-UHFFFAOYSA-N 0 2 260.337 3.343 40 0 CGABLN 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