smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH][n-]c2c1[C@@H](C1CCCCC1)O[C@@H](C1CCCCC1)C2 ZINC000095568629 185380170 /nfs/dbraw/zinc/38/01/70/185380170.db2.gz LOUFRQFDHLRWGZ-NVXWUHKLSA-N -1 1 304.434 4.258 3 0 DIAFMM CC(C)(C)N(Cc1cc(=O)[nH][n-]1)c1cc(Cl)cc(Cl)c1 ZINC000095582649 185381103 /nfs/dbraw/zinc/38/11/03/185381103.db2.gz IECZSVWLRGVFLU-UHFFFAOYSA-N -1 1 314.216 4.227 1 0 DIAFMM O=C(c1ccc(-c2ccc([O-])c(F)c2)cc1)c1cccc(O)c1 ZINC000073200423 191291944 /nfs/dbraw/zinc/29/19/44/191291944.db2.gz JTGNOUKWSQQRNQ-UHFFFAOYSA-N -1 1 308.308 4.135 1 0 DIAFMM CC(C)Sc1nc(Cc2cccc3ccccc32)cc(=O)[n-]1 ZINC000005882115 181292566 /nfs/dbraw/zinc/29/25/66/181292566.db2.gz ZKOCPAMFCXGAQA-UHFFFAOYSA-N -1 1 310.422 4.014 1 0 DIAFMM CC1(C)CCc2cc([C@H]3CC(=O)c4ccc([O-])cc4O3)ccc2O1 ZINC000035941654 182790953 /nfs/dbraw/zinc/79/09/53/182790953.db2.gz FKNXLBBBIDEZEI-GOSISDBHSA-N -1 1 324.376 4.202 1 0 DIAFMM O=C(c1ccc(-c2ccc(O)cc2)s1)c1ccc(F)c([O-])c1 ZINC000064448482 184297457 /nfs/dbraw/zinc/29/74/57/184297457.db2.gz XIXQLZBYCLLWGW-UHFFFAOYSA-N -1 1 314.337 4.196 1 0 DIAFMM O=c1[nH][n-]c2c1[C@H](C1CCCCC1)O[C@H](C1CCCCC1)C2 ZINC000095568626 185380203 /nfs/dbraw/zinc/38/02/03/185380203.db2.gz LOUFRQFDHLRWGZ-RDJZCZTQSA-N -1 1 304.434 4.258 3 0 DIAFMM O=c1[nH][n-]c2c1[C@H](c1ccccc1)CC(c1ccc(F)cc1)=C2 ZINC000096929737 185392245 /nfs/dbraw/zinc/39/22/45/185392245.db2.gz CWTFHGKITHGPEK-INIZCTEOSA-N -1 1 306.340 4.331 1 0 DIAFMM CC(C)=CCc1c(O)cc([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000013334641 181845335 /nfs/dbraw/zinc/84/53/35/181845335.db2.gz SRGRDIADLLPPQM-UHFFFAOYSA-N -1 1 322.360 4.380 1 0 DIAFMM CC(C)=CCc1cc2c(cc1[O-])oc(=O)cc2-c1ccc(O)cc1 ZINC000014455499 560221784 /nfs/dbraw/zinc/22/17/84/560221784.db2.gz RNBLSJGPSGNSIN-UHFFFAOYSA-N -1 1 322.360 4.380 1 0 biogenic,in-vitro DIAFMM Cc1ccc2c3nn(-c4ccc(C(C)C)s4)c(=O)c-3c[n-]c2c1 ZINC000147955550 186042330 /nfs/dbraw/zinc/04/23/30/186042330.db2.gz LRVRBCCPNHRLQZ-UHFFFAOYSA-N -1 1 323.421 4.360 1 0 DIAFMM O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2cc1[O-] ZINC000006584461 181356910 /nfs/dbraw/zinc/35/69/10/181356910.db2.gz GWSNJEKRMFRDKR-UHFFFAOYSA-N -1 1 311.768 4.129 1 0 DIAFMM Cc1cc(=O)oc2ccc(Oc3ccc(Cl)cc3[O-])cc12 ZINC000021263119 182270156 /nfs/dbraw/zinc/27/01/56/182270156.db2.gz LPNYPJTXULSIAV-UHFFFAOYSA-N -1 1 302.713 4.253 1 0 DIAFMM Cc1sc2nc(-c3ccccc3)n3c(=S)[n-]nc3c2c1C ZINC000040952943 183150494 /nfs/dbraw/zinc/15/04/94/183150494.db2.gz BIGOKVGJBRSKDR-UHFFFAOYSA-N -1 1 312.423 4.285 1 0 DIAFMM O=C(c1ccc(-c2cccc([O-])c2F)s1)c1cccc(O)c1 ZINC000064453494 184297638 /nfs/dbraw/zinc/29/76/38/184297638.db2.gz RDAJIOLTWQMUSV-UHFFFAOYSA-N -1 1 314.337 4.196 1 0 DIAFMM O=c1[nH][n-]c2c1[C@@H](C1CCCCC1)O[C@H](C1CCCCC1)C2 ZINC000095568628 185380177 /nfs/dbraw/zinc/38/01/77/185380177.db2.gz LOUFRQFDHLRWGZ-DOTOQJQBSA-N -1 1 304.434 4.258 3 0 DIAFMM CCCC[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](c2cccc3ccccc32)O1 ZINC000095568836 185380266 /nfs/dbraw/zinc/38/02/66/185380266.db2.gz DJPBNOYWGLLUPX-KUHUBIRLSA-N -1 1 322.408 4.489 3 0 DIAFMM Cc1ccc(/C=C/c2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1 ZINC000072175158 191070517 /nfs/dbraw/zinc/07/05/17/191070517.db2.gz GHHWNUZOMFBVQN-QDVYDORWSA-N -1 1 321.401 4.489 1 0 DIAFMM Cc1nc(SC2CCCCC2)[n-]c(=O)c1Cc1ccccc1 ZINC000005891118 181293952 /nfs/dbraw/zinc/29/39/52/181293952.db2.gz KMOZCZPTXWCZNK-UHFFFAOYSA-N -1 1 314.454 4.094 1 0 DIAFMM [O-]c1ccc(-c2nc3cc(O)cc(-c4ccoc4)c3o2)cc1F ZINC000040379798 183057795 /nfs/dbraw/zinc/05/77/95/183057795.db2.gz PMEDEVSIFGXLCC-UHFFFAOYSA-N -1 1 311.268 4.305 1 0 DIAFMM CCCSc1nc([C@@H](C)c2c(F)cccc2F)c(C)c(=O)[n-]1 ZINC000169352236 197745468 /nfs/dbraw/zinc/74/54/68/197745468.db2.gz ROORRHRLXQGJMH-VIFPVBQESA-N -1 1 324.396 4.010 1 0 DIAFMM CCCc1cc(-n2nc3c4ccc(C)cc4[n-]cc-3c2=O)cs1 ZINC000147952589 186042778 /nfs/dbraw/zinc/04/27/78/186042778.db2.gz YINHVNVBYJTILK-UHFFFAOYSA-N -1 1 323.421 4.189 1 0 DIAFMM COc1ccc2c(c1)[nH]c1c2cc(C=O)c([O-])c1CC=C(C)C ZINC000005158982 181211897 /nfs/dbraw/zinc/21/18/97/181211897.db2.gz RJWKVZMWLOWCMX-UHFFFAOYSA-N -1 1 309.365 4.357 1 0 DIAFMM COc1ccc(-c2noc([N-]c3ccc(F)c(Cl)c3)n2)cc1 ZINC000020861560 182250160 /nfs/dbraw/zinc/25/01/60/182250160.db2.gz HDGHMDKATGGTEC-UHFFFAOYSA-N -1 1 319.723 4.281 1 0 DIAFMM O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cccc([O-])c12 ZINC000040504551 183084745 /nfs/dbraw/zinc/08/47/45/183084745.db2.gz AFIWMCCXSCZCMP-UHFFFAOYSA-N -1 1 307.132 4.472 1 0 DIAFMM CC1(C)CCc2cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)ccc2O1 ZINC000035941652 560086648 /nfs/dbraw/zinc/08/66/48/560086648.db2.gz FKNXLBBBIDEZEI-SFHVURJKSA-N -1 1 324.376 4.202 1 0 biogenic,in-vitro DIAFMM CCCc1csc(-n2nc3c4ccc(C)cc4[n-]cc-3c2=O)c1 ZINC000147952041 186042770 /nfs/dbraw/zinc/04/27/70/186042770.db2.gz UZKREHSELXRSEZ-UHFFFAOYSA-N -1 1 323.421 4.189 1 0 DIAFMM Cc1c(=O)[n-]c(SC(C)C)nc1[C@H](C)c1c(F)cccc1F ZINC000013474569 581092803 /nfs/dbraw/zinc/09/28/03/581092803.db2.gz ZQCPKQJODQWPGV-SECBINFHSA-N -1 1 324.396 4.009 1 0 DIAFMM Cc1c(=O)[n-]c(SC(C)C)nc1[C@@H](C)c1c(F)cccc1F ZINC000013474568 581092828 /nfs/dbraw/zinc/09/28/28/581092828.db2.gz ZQCPKQJODQWPGV-VIFPVBQESA-N -1 1 324.396 4.009 1 0 DIAFMM CCCC[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](c2ccc3ccccc3c2)O1 ZINC000095605745 185382692 /nfs/dbraw/zinc/38/26/92/185382692.db2.gz FSYKQBAJKNIJRJ-APWZRJJASA-N -1 1 322.408 4.489 3 0 DIAFMM O=c1[nH][n-]c2c1[C@@H](c1ccccc1)CC(c1ccc(F)cc1)=C2 ZINC000096929738 185392153 /nfs/dbraw/zinc/39/21/53/185392153.db2.gz CWTFHGKITHGPEK-MRXNPFEDSA-N -1 1 306.340 4.331 1 0 DIAFMM Cc1cc(-c2ccc(C(=O)c3cc([O-])cc(F)c3)cc2)ccc1O ZINC000082153531 192362394 /nfs/dbraw/zinc/36/23/94/192362394.db2.gz CROYZRNBVSFNEM-UHFFFAOYSA-N -1 1 322.335 4.443 1 0 DIAFMM COc1ccc(-c2noc([N-]c3cccc(Cl)c3)n2)cc1 ZINC000020861555 182250040 /nfs/dbraw/zinc/25/00/40/182250040.db2.gz KGOFCKZBIGONMP-UHFFFAOYSA-N -1 1 301.733 4.142 1 0 DIAFMM O=C(c1ccc(-c2ccc(F)c([O-])c2)s1)c1cccc(O)c1 ZINC000064426678 184296424 /nfs/dbraw/zinc/29/64/24/184296424.db2.gz KRNODWSUZPVKGS-UHFFFAOYSA-N -1 1 314.337 4.196 1 0 DIAFMM Cc1cc(-c2ccc(C(=O)c3ccc(F)c([O-])c3)cc2)ccc1O ZINC000082153530 192362534 /nfs/dbraw/zinc/36/25/34/192362534.db2.gz SNTRAHWDNCHXDM-UHFFFAOYSA-N -1 1 322.335 4.443 1 0 DIAFMM O=C(c1ccc(-c2cccc(O)c2)s1)c1ccc(F)c([O-])c1 ZINC000064447763 184297524 /nfs/dbraw/zinc/29/75/24/184297524.db2.gz ABEQSTQSKGXZCH-UHFFFAOYSA-N -1 1 314.337 4.196 1 0 DIAFMM COc1c(CC=C(C)C)c([O-])c(CC=C(C)C)c(O)c1C(C)=O ZINC000014780649 290932915 /nfs/dbraw/zinc/93/29/15/290932915.db2.gz XRXYLECRPIOJBW-UHFFFAOYSA-N -1 1 318.413 4.326 1 0 biogenic,in-vitro DIAFMM CC(C)=CCc1c2oc(=O)ccc2c([O-])c2c1OC(C)(C)C=C2 ZINC000014768954 560226153 /nfs/dbraw/zinc/22/61/53/560226153.db2.gz NZJOMNMCRDSZDS-UHFFFAOYSA-N -1 1 312.365 4.192 1 0 biogenic,in-vitro DIAFMM Cc1ccc2c3nn(-c4csc(C(C)C)c4)c(=O)c-3c[n-]c2c1 ZINC000147954776 186042706 /nfs/dbraw/zinc/04/27/06/186042706.db2.gz BPECWXPQZUJQLN-UHFFFAOYSA-N -1 1 323.421 4.360 1 0 DIAFMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2cccc(F)c2)o1 ZINC000073196730 191289937 /nfs/dbraw/zinc/28/99/37/191289937.db2.gz GIKDBOYXFNYMKZ-GHXNOFRVSA-N -1 1 305.355 4.415 1 0 DIAFMM CC(C)c1cc([O-])c2c(=O)cc(CC(=O)c3ccccc3)cc-2o1 ZINC000096929674 185392228 /nfs/dbraw/zinc/39/22/28/185392228.db2.gz IEFNHUUCYJCWSV-UHFFFAOYSA-N -1 1 322.360 4.047 1 0 DIAFMM CC(C)=CC1=C2OC(c3ccccc3)C(=O)C(O)=C2C(=O)C=C1[O-] ZINC000072178656 191070817 /nfs/dbraw/zinc/07/08/17/191070817.db2.gz BPOJSNXUFBIPAI-UHFFFAOYSA-N -1 1 324.332 4.000 1 0 DIAFMM O=c1[nH][n-]c2c1[C@H](C1CCCCC1)O[C@@H](C1CCCCC1)C2 ZINC000095568627 185380199 /nfs/dbraw/zinc/38/01/99/185380199.db2.gz LOUFRQFDHLRWGZ-WBVHZDCISA-N -1 1 304.434 4.258 3 0 DIAFMM CCCC[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](c2ccc(C(C)C)cc2)O1 ZINC000095601973 185382358 /nfs/dbraw/zinc/38/23/58/185382358.db2.gz LRZUQWXFIASBGN-QAPCUYQASA-N -1 1 314.429 4.460 3 0 DIAFMM CCCCCC(c1ccc(O)cc1[O-])c1ccc(O)cc1O ZINC000073161935 191287300 /nfs/dbraw/zinc/28/73/00/191287300.db2.gz DOGANSBIQOUASD-UHFFFAOYSA-N -1 1 302.370 4.221 1 0 DIAFMM CCCc1ccc(-n2nc3c4ccc(C)cc4[n-]cc-3c2=O)s1 ZINC000147953346 186042692 /nfs/dbraw/zinc/04/26/92/186042692.db2.gz XBKVHXNISHOYKM-UHFFFAOYSA-N -1 1 323.421 4.189 1 0 DIAFMM CN(C(=O)c1cc2ccccc2cc1[O-])c1ccc(Cl)cc1 ZINC000095561862 185379884 /nfs/dbraw/zinc/37/98/84/185379884.db2.gz ZOIKGBLQGDEXCI-UHFFFAOYSA-N -1 1 311.768 4.475 1 0 DIAFMM O=C1[N-]C(=O)C(=Cc2ccc(/C=C/c3ccccc3)cc2)S1 ZINC000072174985 191070663 /nfs/dbraw/zinc/07/06/63/191070663.db2.gz APXCRTYWFFVUKU-SDHWVOLWSA-N -1 1 307.374 4.181 1 0 DIAFMM Cc1cc(=O)oc2cc(Oc3ccc(Cl)cc3[O-])ccc12 ZINC000021263126 182270142 /nfs/dbraw/zinc/27/01/42/182270142.db2.gz XXMITAGGDYBPQV-UHFFFAOYSA-N -1 1 302.713 4.253 1 0 in-vitro DIAFMM CC(C)=CCC/C(C)=C/COc1cc([O-])cc(O)c1C(C)=O ZINC000014774843 181970627 /nfs/dbraw/zinc/97/06/27/181970627.db2.gz WUUWWSKCOZFPAB-MDWZMJQESA-N -1 1 304.386 4.372 1 0 DIAFMM