smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=C(Nc1ccccc1Cl)Oc1ccc(-c2ccccc2)cc1 ZINC000000033081 563967748 /nfs/dbraw/zinc/96/77/48/563967748.db2.gz XDXUGVOLJICQLT-UHFFFAOYSA-N 0 2 339.847 5.783 50 0 EKAALN S=C(Nc1ccccc1)SCc1c(Cl)cccc1Cl ZINC000000076570 563217214 /nfs/dbraw/zinc/21/72/14/563217214.db2.gz RYGMALBMRIRJJE-UHFFFAOYSA-N 0 2 328.289 5.624 50 0 EKAALN CSc1ccc(C(F)(F)F)cc1NC(=S)Nc1ccccc1 ZINC000000139240 563241468 /nfs/dbraw/zinc/24/14/68/563241468.db2.gz AZCRBWJQXMGZRE-UHFFFAOYSA-N 0 2 342.411 5.236 50 0 EKAALN CCCc1ccc(-c2c(=O)c3ccc(O)cc3oc2C(F)(F)F)cc1 ZINC000000308005 563278823 /nfs/dbraw/zinc/27/88/23/563278823.db2.gz MIFIVQMIVUFVAY-UHFFFAOYSA-N 0 2 348.320 5.137 50 0 EKAALN O=C(Cc1cccc2ccccc21)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000364228 206235820 /nfs/dbraw/zinc/23/58/20/206235820.db2.gz CRBNWKQRXBJVBO-UHFFFAOYSA-N 0 2 346.213 5.033 50 0 EKAALN O=c1c2sc3ccccc3c2[nH]c(=S)n1CCC1=CCCCC1 ZINC000000424655 563998466 /nfs/dbraw/zinc/99/84/66/563998466.db2.gz IXLQYCZAMSTRFP-UHFFFAOYSA-N 0 2 342.489 5.164 50 0 EKAALN O=c1c2sc3ccccc3c2[nH]c(=S)n1C1CCCCCC1 ZINC000000424665 563998474 /nfs/dbraw/zinc/99/84/74/563998474.db2.gz RGGSPESETVDZSN-UHFFFAOYSA-N 0 2 330.478 5.169 50 0 EKAALN CC1CCC(n2c(=O)c3sc4ccccc4c3[nH]c2=S)CC1 ZINC000000424669 563998464 /nfs/dbraw/zinc/99/84/64/563998464.db2.gz WSMLMHJSTCYPPH-UHFFFAOYSA-N 0 2 330.478 5.025 50 0 EKAALN CSc1ccccc1NC(=S)Nc1ccc(F)c(Cl)c1 ZINC000000609241 563352375 /nfs/dbraw/zinc/35/23/75/563352375.db2.gz YQUVLFXVJAIBTH-UHFFFAOYSA-N 0 2 326.849 5.010 50 0 EKAALN CC[C@@H](C)c1ccc(NC(=S)Nc2ccccc2SC)cc1 ZINC000000611951 563355058 /nfs/dbraw/zinc/35/50/58/563355058.db2.gz SFQQADUKBLKZKF-CYBMUJFWSA-N 0 2 330.522 5.731 50 0 EKAALN CC[C@H](C)c1ccc(NC(=S)Nc2ccccc2SC)cc1 ZINC000000611952 563355029 /nfs/dbraw/zinc/35/50/29/563355029.db2.gz SFQQADUKBLKZKF-ZDUSSCGKSA-N 0 2 330.522 5.731 50 0 EKAALN CSc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl ZINC000000621294 563362132 /nfs/dbraw/zinc/36/21/32/563362132.db2.gz SACJODZUBNOXRN-UHFFFAOYSA-N 0 2 343.304 5.524 50 0 EKAALN CCCC1CCC(c2ccc(-c3noc(-c4ccncc4)n3)cc2)CC1 ZINC000002479444 201532853 /nfs/dbraw/zinc/53/28/53/201532853.db2.gz UJZKPHPYMXBGTN-UHFFFAOYSA-N 0 2 347.462 5.873 50 0 EKAALN CCCC[C@@H](CC)Cn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000002961711 564153839 /nfs/dbraw/zinc/15/38/39/564153839.db2.gz HJMXNWUYQOBGMY-GFCCVEGCSA-N 0 2 346.521 5.490 50 0 EKAALN CCCC[C@H](CC)Cn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000002961712 564153807 /nfs/dbraw/zinc/15/38/07/564153807.db2.gz HJMXNWUYQOBGMY-LBPRGKRZSA-N 0 2 346.521 5.490 50 0 EKAALN CSC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000003206413 564155923 /nfs/dbraw/zinc/15/59/23/564155923.db2.gz AAVDFMRFTIAAMT-UHFFFAOYSA-N 0 2 330.503 5.332 50 0 EKAALN CCCCC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 ZINC000003256344 205647558 /nfs/dbraw/zinc/64/75/58/205647558.db2.gz GBJUMESXLPUDLB-UHFFFAOYSA-N 0 2 329.252 5.246 50 0 EKAALN CCCC(C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846414 563488954 /nfs/dbraw/zinc/48/89/54/563488954.db2.gz GTJWLICNGQSVJA-RSPOEFSDSA-N 0 2 344.495 5.290 50 0 EKAALN CCC[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1 ZINC000003846414 563488953 /nfs/dbraw/zinc/48/89/53/563488953.db2.gz GTJWLICNGQSVJA-RSPOEFSDSA-N 0 2 344.495 5.290 50 0 EKAALN COc1cccc2sc(Nc3nc4ccc(Cl)cc4s3)nc21 ZINC000004121604 210126405 /nfs/dbraw/zinc/12/64/05/210126405.db2.gz GZGIBSUPYONECE-UHFFFAOYSA-N 0 2 347.852 5.312 50 0 EKAALN COc1cccc2sc(Nc3nc(-c4cccs4)cs3)nc21 ZINC000004137628 210128828 /nfs/dbraw/zinc/12/88/28/210128828.db2.gz ICXKNERPPZNDCB-UHFFFAOYSA-N 0 2 345.474 5.234 50 0 EKAALN CCOc1cccc2sc(Nc3nc4ccc(F)cc4s3)nc21 ZINC000004137656 210129763 /nfs/dbraw/zinc/12/97/63/210129763.db2.gz AOBFMELHIILOLE-UHFFFAOYSA-N 0 2 345.424 5.187 50 0 EKAALN CCOc1cccc2sc(Nc3nc4c(cccc4F)s3)nc21 ZINC000004137659 210128866 /nfs/dbraw/zinc/12/88/66/210128866.db2.gz JDIRAPXCBWSDPK-UHFFFAOYSA-N 0 2 345.424 5.187 50 0 EKAALN CCOc1ccc2nc(Nc3nc4c(cccc4F)s3)sc2c1 ZINC000004137661 564160870 /nfs/dbraw/zinc/16/08/70/564160870.db2.gz ZBLRZIZLUDJZIQ-UHFFFAOYSA-N 0 2 345.424 5.187 50 0 EKAALN Fc1cccc2sc(Nc3nc4ccc(Cl)cc4s3)nc21 ZINC000004137662 210129208 /nfs/dbraw/zinc/12/92/08/210129208.db2.gz SRBSMKCCFPWQHS-UHFFFAOYSA-N 0 2 335.816 5.442 50 0 EKAALN Fc1cccc2sc(Nc3nc(-c4cccs4)cs3)nc21 ZINC000004137670 210129361 /nfs/dbraw/zinc/12/93/61/210129361.db2.gz ASLPEDRXGBAMKR-UHFFFAOYSA-N 0 2 333.438 5.364 50 0 EKAALN Fc1cc2sc(Nc3nc4c(cccc4F)s3)nc2c(F)c1 ZINC000004137699 210129497 /nfs/dbraw/zinc/12/94/97/210129497.db2.gz ZQNVTMDHXIXEGG-UHFFFAOYSA-N 0 2 337.351 5.067 50 0 aggregator EKAALN CCc1ccc2nc(Nc3nc4ccc(OC)cc4s3)sc2c1 ZINC000004137700 564160861 /nfs/dbraw/zinc/16/08/61/564160861.db2.gz LLCFZRBRTSODID-UHFFFAOYSA-N 0 2 341.461 5.221 50 0 EKAALN CCc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 ZINC000004137702 564160892 /nfs/dbraw/zinc/16/08/92/564160892.db2.gz ZSJLLBDOYCTUAN-UHFFFAOYSA-N 0 2 329.425 5.351 50 0 EKAALN CCc1ccc2nc(Nc3nc4c(cccc4F)s3)sc2c1 ZINC000004137705 564160879 /nfs/dbraw/zinc/16/08/79/564160879.db2.gz WTEXBDCIUZGPTM-UHFFFAOYSA-N 0 2 329.425 5.351 50 0 EKAALN CC(C)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 ZINC000004137709 210129185 /nfs/dbraw/zinc/12/91/85/210129185.db2.gz HNWXWHRURQFDIU-UHFFFAOYSA-N 0 2 343.452 5.912 50 0 EKAALN CC(C)c1ccc2nc(Nc3nc4c(cccc4F)s3)sc2c1 ZINC000004137714 564160849 /nfs/dbraw/zinc/16/08/49/564160849.db2.gz KZTKGVFWHRNHGV-UHFFFAOYSA-N 0 2 343.452 5.912 50 0 EKAALN COc1ccc2nc(Nc3nc4ccc(Cl)cc4s3)sc2c1 ZINC000004137723 210128902 /nfs/dbraw/zinc/12/89/02/210128902.db2.gz JIYVWXRBVBPVCX-UHFFFAOYSA-N 0 2 347.852 5.312 50 0 EKAALN COc1ccc2nc(Nc3nc(-c4cccs4)cs3)sc2c1 ZINC000004137731 210128641 /nfs/dbraw/zinc/12/86/41/210128641.db2.gz QEJHONKWKUPBNK-UHFFFAOYSA-N 0 2 345.474 5.234 50 0 EKAALN CCOc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 ZINC000004137763 210128784 /nfs/dbraw/zinc/12/87/84/210128784.db2.gz HGOBSOUTFFCSEB-UHFFFAOYSA-N 0 2 345.424 5.187 50 0 EKAALN Fc1ccc2nc(Nc3nc4ccc(Cl)cc4s3)sc2c1 ZINC000004137766 210129575 /nfs/dbraw/zinc/12/95/75/210129575.db2.gz FUOWKJNMKQIWQD-UHFFFAOYSA-N 0 2 335.816 5.442 50 0 EKAALN Fc1ccc2nc(Nc3nc(-c4cccs4)cs3)sc2c1 ZINC000004137774 210129563 /nfs/dbraw/zinc/12/95/63/210129563.db2.gz DIJVHTSTZZHPEC-UHFFFAOYSA-N 0 2 333.438 5.364 50 0 EKAALN Fc1ccc2nc(Nc3nc4c(cc(F)cc4F)s3)sc2c1 ZINC000004137800 210129402 /nfs/dbraw/zinc/12/94/02/210129402.db2.gz JPNMIIZJTKDZJD-UHFFFAOYSA-N 0 2 337.351 5.067 50 0 aggregator EKAALN c1sc(Nc2nc(-c3ccccc3)cs2)nc1-c1ccccc1 ZINC000004147034 210132548 /nfs/dbraw/zinc/13/25/48/210132548.db2.gz NLADKWIJSMCHLV-UHFFFAOYSA-N 0 2 335.457 5.677 50 0 EKAALN Oc1c(Cl)cc(Cl)cc1-c1cc(-c2ccccc2Cl)[nH]n1 ZINC000004335957 563500445 /nfs/dbraw/zinc/50/04/45/563500445.db2.gz RMTSUVFQEACAQZ-UHFFFAOYSA-N 0 2 339.609 5.410 50 0 EKAALN Oc1c(Cl)cc(Cl)cc1-c1cc(-c2ccccc2Cl)n[nH]1 ZINC000004335957 563500442 /nfs/dbraw/zinc/50/04/42/563500442.db2.gz RMTSUVFQEACAQZ-UHFFFAOYSA-N 0 2 339.609 5.410 50 0 EKAALN COc1ccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1 ZINC000004871857 210310182 /nfs/dbraw/zinc/31/01/82/210310182.db2.gz DXLATMMDHMQPDG-GORDUTHDSA-N 0 2 346.213 5.426 50 0 EKAALN Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3F)nc12 ZINC000005693405 564070891 /nfs/dbraw/zinc/07/08/91/564070891.db2.gz WEIGPJCCWSGQTR-AATRIKPKSA-N 0 2 334.177 5.557 50 0 EKAALN CCCCc1cc2c(cc1O)occ(-c1cc3ccccc3o1)c2=O ZINC000005850192 564056651 /nfs/dbraw/zinc/05/66/51/564056651.db2.gz GZNPGEIZAACBGI-UHFFFAOYSA-N 0 2 334.371 5.254 50 0 EKAALN CCCCCCc1cc2c(cc1O)occ(-c1csc(C)n1)c2=O ZINC000005865596 564056705 /nfs/dbraw/zinc/05/67/05/564056705.db2.gz WINNWDJGKLCZDU-UHFFFAOYSA-N 0 2 343.448 5.053 50 0 EKAALN Oc1cccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)c1 ZINC000006335439 564001880 /nfs/dbraw/zinc/00/18/80/564001880.db2.gz LCSGFXOSFTYFJV-SNAWJCMRSA-N 0 2 332.186 5.123 50 0 EKAALN CCc1cc2c(cc1O)oc(C)c(Oc1ccc(C(C)C)cc1)c2=O ZINC000006519564 568414803 /nfs/dbraw/zinc/41/48/03/568414803.db2.gz VTOHQQOGTOQXLQ-UHFFFAOYSA-N 0 2 338.403 5.285 50 0 EKAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(-c2ccccc2)cc1 ZINC000006556406 563571869 /nfs/dbraw/zinc/57/18/69/563571869.db2.gz FQHCMQMJROECIQ-UHFFFAOYSA-N 0 2 344.366 5.266 50 0 EKAALN CC(C)c1ccc(NC(=O)c2[nH]nc3c2CSc2ccccc2-3)cc1 ZINC000006748605 564097043 /nfs/dbraw/zinc/09/70/43/564097043.db2.gz IDMSJLANSWBOQG-UHFFFAOYSA-N 0 2 349.459 5.058 50 0 EKAALN O=c1c2c(-c3ccccc3)csc2[nH]c(=S)n1C1CCCCC1 ZINC000007370643 563600424 /nfs/dbraw/zinc/60/04/24/563600424.db2.gz NGKCASJUMUKMJU-UHFFFAOYSA-N 0 2 342.489 5.293 50 0 EKAALN CCCC(C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000013406060 563697751 /nfs/dbraw/zinc/69/77/51/563697751.db2.gz GTJWLICNGQSVJA-OJAHFUOMSA-N 0 2 344.495 5.290 50 0 EKAALN CCC[C@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1 ZINC000013406060 563697750 /nfs/dbraw/zinc/69/77/50/563697750.db2.gz GTJWLICNGQSVJA-OJAHFUOMSA-N 0 2 344.495 5.290 50 0 EKAALN CSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1 ZINC000013468776 211562641 /nfs/dbraw/zinc/56/26/41/211562641.db2.gz OPZGELKPYPXCJQ-UHFFFAOYSA-N 0 2 342.411 5.236 50 0 EKAALN CSc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F ZINC000013468923 201896558 /nfs/dbraw/zinc/89/65/58/201896558.db2.gz ZLBQDNCBRNWHTH-UHFFFAOYSA-N 0 2 342.411 5.236 50 0 EKAALN O=C([O-])c1cc2ccccc2cc1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000019782371 212066510 /nfs/dbraw/zinc/06/65/10/212066510.db2.gz PPDXZIZIGXRQBO-UHFFFAOYSA-N 0 2 348.789 5.483 50 0 EKAALN C[C@H]1C[C@@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000028605140 212626878 /nfs/dbraw/zinc/62/68/78/212626878.db2.gz RCASHQUXOXQIGC-BBRMVZONSA-N 0 2 334.444 5.072 50 0 EKAALN Cc1cc(Oc2ccccc2F)nc(SCc2ccccc2C)n1 ZINC000037510168 202344764 /nfs/dbraw/zinc/34/47/64/202344764.db2.gz PMIBUDSQXQTHJB-UHFFFAOYSA-N 0 2 340.423 5.317 50 0 EKAALN Cc1ccc(CSc2nc(C)cc(Oc3ccc(C)cc3)n2)cc1 ZINC000037510826 202345190 /nfs/dbraw/zinc/34/51/90/202345190.db2.gz HTTLXNVNGOIEPR-UHFFFAOYSA-N 0 2 336.460 5.486 50 0 EKAALN Cc1ccc(SC(C(=O)c2ccccc2)=C(O)c2ccccc2)cc1 ZINC000100627329 219103014 /nfs/dbraw/zinc/10/30/14/219103014.db2.gz QMOAHTFBGSGMRT-UHFFFAOYSA-N 0 2 346.451 5.222 50 0 EKAALN CCCC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C(O)c1ccccc1 ZINC000245239237 258072986 /nfs/dbraw/zinc/07/29/86/258072986.db2.gz GTJWLICNGQSVJA-BTHPGYMESA-N 0 2 344.495 5.290 50 0 EKAALN CCC[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)c1ccccc1 ZINC000245239237 258072984 /nfs/dbraw/zinc/07/29/84/258072984.db2.gz GTJWLICNGQSVJA-BTHPGYMESA-N 0 2 344.495 5.290 50 0 EKAALN CCCC(C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)=C(O)c1ccccc1 ZINC000245239238 258073082 /nfs/dbraw/zinc/07/30/82/258073082.db2.gz GTJWLICNGQSVJA-FRYIKTPZSA-N 0 2 344.495 5.290 50 0 EKAALN CCC[C@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)C(=O)c1ccccc1 ZINC000245239238 258073080 /nfs/dbraw/zinc/07/30/80/258073080.db2.gz GTJWLICNGQSVJA-FRYIKTPZSA-N 0 2 344.495 5.290 50 0 EKAALN