smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(O)c(C(=O)/C=C/c2cccc(C)c2)c(OC)c1 ZINC000045260961 175337343 /nfs/dbraw/zinc/33/73/43/175337343.db2.gz PJZUBTYSDRPKIN-BQYQJAHWSA-N 0 1 298.338 3.614 1 30 CHEFMN CSc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 ZINC000096914992 185128891 /nfs/dbraw/zinc/12/88/91/185128891.db2.gz ZFBANWJEBFIXGD-RUDMXATFSA-N 0 1 285.368 3.592 1 30 CHEFMN Cc1c(/C=N/O)c(O)c(Cl)cc1-c1ccc(O)cc1 ZINC000071281973 176108707 /nfs/dbraw/zinc/10/87/07/176108707.db2.gz JTHBNDGTKMUGLJ-FRKPEAEDSA-N 0 1 277.707 3.535 1 30 CHEFMN O=C1c2c(Cl)cccc2C(=NO)c2cccc(Cl)c21 ZINC000058603466 527120286 /nfs/dbraw/zinc/12/02/86/527120286.db2.gz HGRAPJMDVKKEBS-UHFFFAOYSA-N 0 1 292.121 3.764 1 30 CHEFMN Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1 ZINC000096914995 185129497 /nfs/dbraw/zinc/12/94/97/185129497.db2.gz CMGHNXGRRBNDCU-FPYGCLRLSA-N 0 1 273.719 3.524 1 30 CHEFMN CC(N=Nc1ccc(F)cc1F)c1ccc(F)cc1 ZINC000005162251 170072591 /nfs/dbraw/zinc/07/25/91/170072591.db2.gz QDXGUGCGQNEGII-GIJQJNRQSA-N 0 1 264.250 3.940 3 30 CHEFMN CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 ZINC000096914999 185129386 /nfs/dbraw/zinc/12/93/86/185129386.db2.gz AGJDJOAPFNWDJE-BJMVGYQFSA-N 0 1 281.355 3.994 1 30 CHEFMN N#C[C@@H](C(=O)c1cccc(F)c1)c1nc2ccccc2s1 ZINC000004184000 260148978 /nfs/dbraw/zinc/14/89/78/260148978.db2.gz ULZMHRFXTFJWRY-LBPRGKRZSA-N 0 1 296.326 3.925 1 30 CHEFMN N#CC(C(=O)c1cccc(F)c1)c1nc2ccccc2s1 ZINC000004184000 260148979 /nfs/dbraw/zinc/14/89/79/260148979.db2.gz ULZMHRFXTFJWRY-LBPRGKRZSA-N 0 1 296.326 3.925 1 30 CHEFMN C=C1C[C@H]2C=C[C@]3(C[C@@H](C)C[C@H]13)[C@H]1[C@@H]2[C@]1(CCC)[C@H](N)C=O ZINC000085544987 560070815 /nfs/dbraw/zinc/07/08/15/560070815.db2.gz RHGXEPUOOWDHAW-CCOSAKHJSA-N 0 1 299.458 3.724 1 30 biogenic,in-vitro CHEFMN Cc1ccc2nc(N=Cc3ccc(N(C)C)cc3)[nH]c2c1 ZINC000071294922 176112079 /nfs/dbraw/zinc/11/20/79/176112079.db2.gz VJXPBEPFYPEFMN-WOJGMQOQSA-N 0 1 278.359 3.688 1 30 CHEFMN CCCCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1 ZINC000103555459 560051683 /nfs/dbraw/zinc/05/16/83/560051683.db2.gz PNKMFYBIRZAWQN-OWBHPGMISA-N 0 1 292.375 3.925 1 30 biogenic,in-vitro CHEFMN Cc1cccc(C)c1NC1=C(O)C(=O)c2ccccc2C1=O ZINC000096914470 185128904 /nfs/dbraw/zinc/12/89/04/185128904.db2.gz UXACOWAMJBSLHO-UHFFFAOYSA-N 0 1 293.322 3.564 1 30 CHEFMN COc1cc(O)cc(O)c1C(=O)/C=C/C=C/c1ccccc1 ZINC000045339378 175361075 /nfs/dbraw/zinc/36/10/75/175361075.db2.gz UGNPIDGVRWLINW-NXZHAISVSA-N 0 1 296.322 3.559 1 30 CHEFMN CCc1[nH]nc2cccc(Oc3cc(C#N)cc(C#N)c3)c21 ZINC000040405271 174254326 /nfs/dbraw/zinc/25/43/26/174254326.db2.gz GROQCVFQGPGUER-UHFFFAOYSA-N 0 1 288.310 3.661 1 30 CHEFMN CC(C)c1ccc(Sc2c[nH]c(=O)c(C#N)c2)cc1 ZINC000095593825 185013661 /nfs/dbraw/zinc/01/36/61/185013661.db2.gz GWTWLBDUTCWFSW-UHFFFAOYSA-N 0 1 270.357 3.933 1 30 CHEFMN O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O ZINC000095590701 185014058 /nfs/dbraw/zinc/01/40/58/185014058.db2.gz CMFVUYHJKCVYAG-JGOQQPJWSA-N 0 1 295.294 3.753 1 30 CHEFMN C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O ZINC000040413029 174254865 /nfs/dbraw/zinc/25/48/65/174254865.db2.gz HBLUQYFUSXQGEA-LZYBPNLTSA-N 0 1 277.707 3.616 1 30 CHEFMN C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1 ZINC000013741919 581094287 /nfs/dbraw/zinc/09/42/87/581094287.db2.gz HXXAYPIGMDAGIS-UHFFFAOYSA-N 0 1 295.382 3.566 1 30 CHEFMN Cc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(F)c1 ZINC000045325133 175359601 /nfs/dbraw/zinc/35/96/01/175359601.db2.gz IBKYPQFKRWCZBR-RGVLZGJSSA-N 0 1 293.345 3.859 1 30 CHEFMN COc1cc(/C=C/C=C/C(=O)c2ccccc2O)ccc1O ZINC000095590968 185014386 /nfs/dbraw/zinc/01/43/86/185014386.db2.gz AWAUDSUGWZKWGZ-JHMJBTLWSA-N 0 1 296.322 3.559 1 30 CHEFMN CC(C)C(N=Nc1nc2ccccc2o1)c1ccccn1 ZINC000040766777 174398410 /nfs/dbraw/zinc/39/84/10/174398410.db2.gz MECCJZGDWCYACX-XDJHFCHBSA-N 0 1 280.331 3.695 1 30 CHEFMN COc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1O ZINC000096923905 185131519 /nfs/dbraw/zinc/13/15/19/185131519.db2.gz KSNPOIMXQRUHOY-SOFGYWHQSA-N 0 1 288.730 3.950 1 30 CHEFMN Cc1ccc2nc(C)cc(NN=Cc3cccc(F)c3)c2c1 ZINC000045303032 175355522 /nfs/dbraw/zinc/35/55/22/175355522.db2.gz WNFVKLDPRSAYDW-RGVLZGJSSA-N 0 1 293.345 3.859 1 30 CHEFMN CC(=NNc1ccccn1)c1ccc(Br)s1 ZINC000007993932 170312803 /nfs/dbraw/zinc/31/28/03/170312803.db2.gz AWIPJCWWORBJLY-RIYZIHGNSA-N 0 1 296.193 3.742 3 30 CHEFMN COc1cc(O)c(C(=O)/C=C/c2ccccc2C)c(OC)c1 ZINC000045255660 175336609 /nfs/dbraw/zinc/33/66/09/175336609.db2.gz WZTNDIFKUHRYGX-CMDGGOBGSA-N 0 1 298.338 3.614 1 30 CHEFMN C(#Cc1cccnc1)CCN1CC=C(c2cccs2)CC1 ZINC000052604067 518369106 /nfs/dbraw/zinc/36/91/06/518369106.db2.gz JLTOBYGAYFPXPN-UHFFFAOYSA-N 0 1 294.423 3.674 1 30 CHEFMN Oc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000095585648 185012866 /nfs/dbraw/zinc/01/28/66/185012866.db2.gz ZGJSPYHVJZJHKD-WOJGMQOQSA-N 0 1 255.361 3.780 1 30 CHEFMN COc1ccc(/C=C/C=C/C(=O)c2cc(F)ccc2O)cc1 ZINC000095586048 185012927 /nfs/dbraw/zinc/01/29/27/185012927.db2.gz FWJFIJRBMKKYGS-ZUVMSYQZSA-N 0 1 298.313 3.992 1 30 CHEFMN O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(F)cc1F ZINC000101600551 185748910 /nfs/dbraw/zinc/74/89/10/185748910.db2.gz VYBHBUBYVYGEAG-DJKKODMXSA-N 0 1 299.280 3.811 1 30 CHEFMN CSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21 ZINC000028475393 581100729 /nfs/dbraw/zinc/10/07/29/581100729.db2.gz OVFXCANAVHBWGG-UHFFFAOYSA-N 0 1 284.336 3.525 1 30 CHEFMN C=CCN(CC=C)Cc1cc(=O)oc2cc(C)cc(C)c12 ZINC000072134846 176322402 /nfs/dbraw/zinc/32/24/02/176322402.db2.gz NLMNBDWIGGSVOG-UHFFFAOYSA-N 0 1 283.371 3.584 3 30 CHEFMN COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1 ZINC000095587039 185013382 /nfs/dbraw/zinc/01/33/82/185013382.db2.gz DPPZMBMQSSNDFR-JHMJBTLWSA-N 0 1 280.323 3.853 1 30 CHEFMN C=CCO[P@]1(=O)O[C@H](CC=C)C[C@H](CC=C)O1 ZINC000072134253 176321556 /nfs/dbraw/zinc/32/15/56/176321556.db2.gz VUYLZCGZOTVJCE-GTKHYJCHSA-N 0 1 258.254 3.623 1 30 CHEFMN N#Cc1c(=O)c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000005647123 170123665 /nfs/dbraw/zinc/12/36/65/170123665.db2.gz QCENVEJEEISSID-UHFFFAOYSA-N 0 1 280.714 3.720 1 30 CHEFMN N#Cc1cc(-c2ccc(-c3ccccc3)cc2)c[nH]c1=O ZINC000095596715 185015048 /nfs/dbraw/zinc/01/50/48/185015048.db2.gz MLQYXGZJDQXYBU-UHFFFAOYSA-N 0 1 272.307 3.581 1 30 CHEFMN C[C@]1(/C=C2/C=C/CCCCC2)SC(=O)C=C1O ZINC000040379692 174249776 /nfs/dbraw/zinc/24/97/76/174249776.db2.gz FJIIRCPFXKGJOU-RBOFQWHGSA-N 0 1 250.363 3.907 1 30 CHEFMN Cc1ccc2nc(C)cc(NN=Cc3ccccc3F)c2c1 ZINC000045195400 175326843 /nfs/dbraw/zinc/32/68/43/175326843.db2.gz QPIBPCBEWUTXPA-RGVLZGJSSA-N 0 1 293.345 3.859 1 30 CHEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CCC)[C@H](N)C=O ZINC000085544982 560070824 /nfs/dbraw/zinc/07/08/24/560070824.db2.gz VTBWPFCNNQSZOA-ZMOHYTEUSA-N 0 1 275.436 3.557 1 30 biogenic,in-vitro CHEFMN CCSC/C(=N\O)c1cc(Cl)sc1Cl ZINC000095580379 185010823 /nfs/dbraw/zinc/01/08/23/185010823.db2.gz IXVXJQVSZCNYEE-IZZDOVSWSA-N 0 1 270.206 3.986 1 30 CHEFMN C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3 ZINC000045366499 175363115 /nfs/dbraw/zinc/36/31/15/175363115.db2.gz BWQTWPFTINQQEK-QGZVFWFLSA-N 0 1 291.394 3.873 1 30 in-vitro CHEFMN