smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccn2cc(CCNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])[nH+]c2c1 ZINC000022610640 202088404 /nfs/dbraw/zinc/08/84/04/202088404.db2.gz SYIWVWSNCHJTSP-CABCVRRESA-N 0 2 327.384 1.968 3 0 EDAFLN O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1 ZINC000027897600 202161302 /nfs/dbraw/zinc/16/13/02/202161302.db2.gz JAEOCKSFMAVRDL-UHFFFAOYSA-N 0 2 328.372 1.586 1 0 EDAFLN C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3/C=C\F)CC1 ZINC000028471137 202171750 /nfs/dbraw/zinc/17/17/50/202171750.db2.gz OAJQVADBJVGRDQ-IHWYPQMZSA-N 0 2 349.337 1.988 1 0 EDAFLN C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000028765186 135741247 /nfs/dbraw/zinc/74/12/47/135741247.db2.gz VFZWFCNFKARVIJ-UHFFFAOYSA-N 0 2 331.347 1.691 1 0 EDAFLN CN1CCn2c3cnn(Cc4ccc(F)cc4)c(=O)c3c(O)c2C1=O ZINC000035857996 213050724 /nfs/dbraw/zinc/05/07/24/213050724.db2.gz MGZQUZOYUZERGN-UHFFFAOYSA-N 0 2 342.330 1.177 1 0 EDAFLN O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(-c2ccccc2)s1 ZINC000103282974 219282025 /nfs/dbraw/zinc/28/20/25/219282025.db2.gz SUOFOXVDQKBAPR-MRVPVSSYSA-N 0 2 334.382 1.885 1 0 EDAFLN O=C1N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N2CCC[C@H]12 ZINC000049386872 214004689 /nfs/dbraw/zinc/00/46/89/214004689.db2.gz QLJFYTMVYIVQDQ-GHMZBOCLSA-N 0 2 329.183 1.731 1 0 EDAFLN CC(C)NC(=O)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@@H]1C(=O)[O-] ZINC000013446636 201895694 /nfs/dbraw/zinc/89/56/94/201895694.db2.gz VMMBUGZOKCRFAL-MRXNPFEDSA-N 0 2 342.399 1.861 1 0 EDAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(CO)c3)c(F)c21 ZINC000026271620 202141897 /nfs/dbraw/zinc/14/18/97/202141897.db2.gz JYCOKAFIJJGIFH-UHFFFAOYSA-N 0 2 349.293 1.676 1 0 EDAFLN CC(=O)c1cc(Br)cc(NC(=O)c2nn[nH]n2)c1O ZINC000027631035 202159228 /nfs/dbraw/zinc/15/92/28/202159228.db2.gz YXFDCZUQPYKFEZ-UHFFFAOYSA-N 0 2 326.110 1.123 1 0 EDAFLN O=c1cnn(-c2ccc(Br)c(C(F)(F)F)c2)c(=O)[nH]1 ZINC000029554018 202189672 /nfs/dbraw/zinc/18/96/72/202189672.db2.gz RSUAMTKSJSCRAS-UHFFFAOYSA-N 0 2 336.067 1.702 1 0 EDAFLN CCCCOCCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000101282092 219121922 /nfs/dbraw/zinc/12/19/22/219121922.db2.gz BBGQKLQKGZMCHC-UHFFFAOYSA-N 0 2 334.372 1.407 1 0 EDAFLN Cc1c(=O)c2c(oc1-c1nn[nH]n1)-c1ccccc1S(=O)(=O)C2 ZINC000100781568 219106768 /nfs/dbraw/zinc/10/67/68/219106768.db2.gz OAOLQYGTIMVRQL-UHFFFAOYSA-N 0 2 330.325 1.083 1 0 EDAFLN O=C1OC(=CCn2ccc(=O)[nH]c2=O)C(Cc2ccccc2)C1=O ZINC000028604376 212626468 /nfs/dbraw/zinc/62/64/68/212626468.db2.gz WVHCHRQZDDDCFG-MLPAPPSSSA-N 0 2 326.308 1.032 1 0 EDAFLN CC(C)OCCn1c(O)cc(=O)n(CCc2ccc(F)cc2)c1=O ZINC000102827001 219233979 /nfs/dbraw/zinc/23/39/79/219233979.db2.gz UATUEODDUQSVNY-UHFFFAOYSA-N 0 2 336.363 1.974 1 0 EDAFLN CC(C)OCCn1c(=O)cc(O)n(CCc2ccc(F)cc2)c1=O ZINC000102827001 219233981 /nfs/dbraw/zinc/23/39/81/219233981.db2.gz UATUEODDUQSVNY-UHFFFAOYSA-N 0 2 336.363 1.974 1 0 EDAFLN O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(-c2ccccc2)s1 ZINC000103282976 219282094 /nfs/dbraw/zinc/28/20/94/219282094.db2.gz SUOFOXVDQKBAPR-QMMMGPOBSA-N 0 2 334.382 1.885 1 0 EDAFLN CC(C)Cc1c(O)nc(SCC(=O)NC[C@H]2CCCO2)[nH]c1=O ZINC000005129541 210397272 /nfs/dbraw/zinc/39/72/72/210397272.db2.gz ULFNOUWMADFIFO-SNVBAGLBSA-N 0 2 341.433 1.061 1 0 EDAFLN CNC(=O)C(c1csnn1)S(=O)(=O)c1cc(C)ccc1C ZINC000040753628 213382462 /nfs/dbraw/zinc/38/24/62/213382462.db2.gz CHZFDYQVNAXHTC-GFCCVEGCSA-N 0 2 325.415 1.416 1 0 EDAFLN NC(=S)Nc1[nH]n2c(nc(=S)[nH]c2=O)c1Cc1cccs1 ZINC000169309427 226240566 /nfs/dbraw/zinc/24/05/66/226240566.db2.gz SDLMCZNPIXWZPF-UHFFFAOYSA-N 0 2 338.443 1.388 1 0 EDAFLN CNC(=O)C(c1csnn1)S(=O)(=O)c1cc(C)ccc1C ZINC000040753625 213381777 /nfs/dbraw/zinc/38/17/77/213381777.db2.gz CHZFDYQVNAXHTC-LBPRGKRZSA-N 0 2 325.415 1.416 1 0 EDAFLN C[C@@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 ZINC000027428565 202155302 /nfs/dbraw/zinc/15/53/02/202155302.db2.gz FGMMTZVNYCHRAY-GLEZIHRCSA-N 0 2 332.331 1.743 1 0 EDAFLN O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(C(F)(F)F)s1 ZINC000103284949 204071578 /nfs/dbraw/zinc/07/15/78/204071578.db2.gz XFHYPYNZMIXJFP-UWTATZPHSA-N 0 2 326.281 1.237 1 0 EDAFLN O=C1NC(=O)[C@@H](c2ccccc2NS(=O)(=O)c2ccccc2)O1 ZINC000027875194 202161474 /nfs/dbraw/zinc/16/14/74/202161474.db2.gz BUFBFRKZRMZCAV-CYBMUJFWSA-N 0 2 332.337 1.795 1 0 EDAFLN C[C@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 ZINC000027422475 202155134 /nfs/dbraw/zinc/15/51/34/202155134.db2.gz FGMMTZVNYCHRAY-AYVTZFPOSA-N 0 2 332.331 1.743 1 0 EDAFLN Cn1c(O)c(Cc2nccc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103021619 204059153 /nfs/dbraw/zinc/05/91/53/204059153.db2.gz XXAXHZJOKAYQQG-UHFFFAOYSA-N 0 2 336.351 1.925 1 0 EDAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 ZINC000028765437 135741459 /nfs/dbraw/zinc/74/14/59/135741459.db2.gz KWLTZVIRZDHQFH-UHFFFAOYSA-N 0 2 334.347 1.820 1 0 EDAFLN COc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl ZINC000004176297 210139632 /nfs/dbraw/zinc/13/96/32/210139632.db2.gz WOLJHJOFYIPMCE-UHFFFAOYSA-N 0 2 330.749 1.841 3 0 EDAFLN COc1ccc(C2=C(O)C(=C(C)C(=O)N3CCOCC3)OC2=O)cc1 ZINC000040405163 213298357 /nfs/dbraw/zinc/29/83/57/213298357.db2.gz HLFOKLHHPRQMSK-LFIBNONCSA-N 0 2 345.351 1.654 1 0 EDAFLN NC(=S)Nc1[nH]n2c(nc(=S)[nH]c2=O)c1Cc1ccccc1 ZINC000169309405 226240743 /nfs/dbraw/zinc/24/07/43/226240743.db2.gz FMWBOSTUUWCZMD-UHFFFAOYSA-N 0 2 332.414 1.326 1 0 EDAFLN