smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCC[N@H+]1CCN(Cc2c[nH+]c3ccccn23)C[C@H]1CC ZINC000159953796 402334425 /nfs/dbraw/zinc/33/44/25/402334425.db2.gz USRNFBOXYNUYBN-MRXNPFEDSA-N 0 2 316.449 2.267 10 70 DEIELN Nc1nc(Cl)nc(NCCc2cccc3cccnc32)n1 ZINC000159722123 186137380 /nfs/dbraw/zinc/13/73/80/186137380.db2.gz UYRVYXSEFHNOCQ-UHFFFAOYSA-N 0 2 300.753 2.310 10 70 DEIELN Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(N)c(C)cc1C ZINC000159638182 186132311 /nfs/dbraw/zinc/13/23/11/186132311.db2.gz XQYNKPIYTTWFPL-UHFFFAOYSA-N 0 2 308.407 2.037 10 70 DEIELN CSCCCCC(=O)NC1CCN(C(=O)C(C)C)CC1 ZINC000159565431 186127345 /nfs/dbraw/zinc/12/73/45/186127345.db2.gz RKSLFEYQNYTMQA-UHFFFAOYSA-N 0 2 300.468 2.283 10 70 DEIELN CN(CC(=O)NC(C)(C)C)C(=O)c1cc(F)cc(Cl)c1O ZINC000159670987 186133997 /nfs/dbraw/zinc/13/39/97/186133997.db2.gz LQYGNMIZCWWNTM-UHFFFAOYSA-N 0 2 316.760 2.171 10 70 DEIELN Cc1cc(Cl)nc(CN2C(=O)Cc3ccccc3C2=O)n1 ZINC000159716710 186137252 /nfs/dbraw/zinc/13/72/52/186137252.db2.gz VRPSYLKWWMINIZ-UHFFFAOYSA-N 0 2 301.733 2.164 10 70 DEIELN COc1cc(NS(=O)(=O)c2c(N)cccc2F)ccc1F ZINC000159803894 197365244 /nfs/dbraw/zinc/36/52/44/197365244.db2.gz XYYWJPMRJFTILP-UHFFFAOYSA-N 0 2 314.313 2.356 10 70 DEIELN Cc1cc(N)cc(S(=O)(=O)Nc2cnn(C(C)C)c2)c1F ZINC000159516842 197360302 /nfs/dbraw/zinc/36/03/02/197360302.db2.gz AMVYFXCMPUGYIQ-UHFFFAOYSA-N 0 2 312.370 2.295 10 70 DEIELN C[C@@H](NC(=O)c1c(O)cc(F)cc1F)C(=O)OC(C)(C)C ZINC000160108147 197386520 /nfs/dbraw/zinc/38/65/20/197386520.db2.gz KAUQORJTDNUDKJ-SSDOTTSWSA-N 0 2 301.289 2.130 10 70 DEIELN Cc1cc(N)cc(S(=O)(=O)Nc2ccnn2C(C)C)c1F ZINC000159455894 197355013 /nfs/dbraw/zinc/35/50/13/197355013.db2.gz VNPMLMKYUPQNKY-UHFFFAOYSA-N 0 2 312.370 2.295 10 70 DEIELN CCc1oc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1C ZINC000159619205 186131231 /nfs/dbraw/zinc/13/12/31/186131231.db2.gz QZKVHLJBELVJHX-UHFFFAOYSA-N 0 2 319.361 2.050 10 70 DEIELN NNc1nnc(COc2c(F)c(F)c(F)c(F)c2F)s1 ZINC000159705121 186136973 /nfs/dbraw/zinc/13/69/73/186136973.db2.gz CWYSEANWZBPMEG-UHFFFAOYSA-N 0 2 312.223 2.098 10 70 DEIELN C[C@@H](CSCc1noc(C(C)(C)C)n1)CS(C)(=O)=O ZINC000159716066 186137245 /nfs/dbraw/zinc/13/72/45/186137245.db2.gz KFKKKFIUMSRDDJ-VIFPVBQESA-N 0 2 306.453 2.281 10 70 DEIELN CCn1cc(S(=O)(=O)Nc2cc(N)c(C)cc2C)nc1C ZINC000159641893 186132626 /nfs/dbraw/zinc/13/26/26/186132626.db2.gz WILCDXZQPMZVKN-UHFFFAOYSA-N 0 2 308.407 2.211 10 70 DEIELN CCC[C@@H](C(=O)NCc1ccc(N2CCCC2)[nH+]c1)[NH+](C)C ZINC000161464180 402388707 /nfs/dbraw/zinc/38/87/07/402388707.db2.gz JXSUUVKOIVQKLP-HNNXBMFYSA-N 0 2 304.438 2.028 10 70 DEIELN C[C@H](NC(=O)c1cc(-c2ccccc2)cc(Cl)c1O)C(N)=O ZINC000160101443 197386027 /nfs/dbraw/zinc/38/60/27/197386027.db2.gz SLWQSSKUVOPDMZ-VIFPVBQESA-N 0 2 318.760 2.316 10 70 DEIELN CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2F)cc1N ZINC000159566258 186127390 /nfs/dbraw/zinc/12/73/90/186127390.db2.gz OCDOCALNRZLWBY-UHFFFAOYSA-N 0 2 313.329 2.199 10 70 DEIELN CCC[C@H](C(=O)NCc1ccc(N2CCCC2)[nH+]c1)[NH+](C)C ZINC000161464267 402388666 /nfs/dbraw/zinc/38/86/66/402388666.db2.gz JXSUUVKOIVQKLP-OAHLLOKOSA-N 0 2 304.438 2.028 10 70 DEIELN Cc1cc(Cl)nc(CN2C(=O)C(=O)c3cccc(F)c32)n1 ZINC000159722314 186137473 /nfs/dbraw/zinc/13/74/73/186137473.db2.gz SKIFEBPSNFROLO-UHFFFAOYSA-N 0 2 305.696 2.307 10 70 DEIELN COc1cc(NS(=O)(=O)c2cc(N)ccc2F)ccc1F ZINC000159793529 197364713 /nfs/dbraw/zinc/36/47/13/197364713.db2.gz QJZSEAMIIHZABI-UHFFFAOYSA-N 0 2 314.313 2.356 10 70 DEIELN CCCCS(=O)(=O)Nc1nc(CCCC(=O)OC)cs1 ZINC000160039754 197381663 /nfs/dbraw/zinc/38/16/63/197381663.db2.gz SZNJEZPQSWHDJA-UHFFFAOYSA-N 0 2 320.436 2.181 10 70 DEIELN Cc1ccc2c(n1)[nH]cc(C(=O)NCCc1cccc(O)c1)c2=O ZINC000160181485 197391111 /nfs/dbraw/zinc/39/11/11/197391111.db2.gz ZAYKHWLQKCZRIU-UHFFFAOYSA-N 0 2 323.352 2.322 10 70 DEIELN CC(C)OC[C@@H](NN)c1ccccc1I ZINC000159562493 186127396 /nfs/dbraw/zinc/12/73/96/186127396.db2.gz MJJFEQFBJSTAIL-LLVKDONJSA-N 0 2 320.174 2.221 10 70 DEIELN C[C@H](CSCc1noc(C(C)(C)C)n1)CS(C)(=O)=O ZINC000159716198 186137492 /nfs/dbraw/zinc/13/74/92/186137492.db2.gz KFKKKFIUMSRDDJ-SECBINFHSA-N 0 2 306.453 2.281 10 70 DEIELN COc1cc(NS(=O)(=O)c2cc(N)cs2)ccc1F ZINC000159809020 197366574 /nfs/dbraw/zinc/36/65/74/197366574.db2.gz KFKCFSRPILYFAW-UHFFFAOYSA-N 0 2 302.352 2.279 10 70 DEIELN Cc1cc(Cl)nc(CN2C(=O)C(=O)c3cccc(C)c32)n1 ZINC000159717417 186137240 /nfs/dbraw/zinc/13/72/40/186137240.db2.gz HPOQFCFPKVCYJA-UHFFFAOYSA-N 0 2 301.733 2.476 10 70 DEIELN CCNC(=O)CN(CC)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000159715245 186137388 /nfs/dbraw/zinc/13/73/88/186137388.db2.gz DYOIVGYQHKYGFA-CQSZACIVSA-N 0 2 323.824 2.291 10 70 DEIELN C[C@@H](NC(=O)c1cc(-c2ccccc2)cc(Cl)c1O)C(N)=O ZINC000160101573 197386195 /nfs/dbraw/zinc/38/61/95/197386195.db2.gz SLWQSSKUVOPDMZ-SECBINFHSA-N 0 2 318.760 2.316 10 70 DEIELN COc1ccc2[nH]c(SCc3nnc(NN)s3)nc2c1 ZINC000159712244 186136808 /nfs/dbraw/zinc/13/68/08/186136808.db2.gz KBYTWPJYTZHHDJ-UHFFFAOYSA-N 0 2 308.392 2.001 10 70 DEIELN CCOc1ccc2[nH]c(SCc3nnc(NN)s3)nc2c1 ZINC000159711078 197362007 /nfs/dbraw/zinc/36/20/07/197362007.db2.gz IZLYYEVEVLAOIZ-UHFFFAOYSA-N 0 2 322.419 2.391 10 70 DEIELN Cc1cc(S(=O)(=O)Nc2ccnn2C)c(Cl)cc1F ZINC000159551018 186127079 /nfs/dbraw/zinc/12/70/79/186127079.db2.gz JZVCCTZPGRTXDX-UHFFFAOYSA-N 0 2 303.746 2.322 10 70 DEIELN COC(=O)CCCc1csc(NS(=O)(=O)C(C)(C)C)n1 ZINC000160040259 197381753 /nfs/dbraw/zinc/38/17/53/197381753.db2.gz RGAJVWRTHRZJSQ-UHFFFAOYSA-N 0 2 320.436 2.179 10 70 DEIELN CNS(=O)(=O)c1ccc(Nc2cc(F)ccc2F)cc1N ZINC000159562773 186127323 /nfs/dbraw/zinc/12/73/23/186127323.db2.gz KQADJRUILRLNNO-UHFFFAOYSA-N 0 2 313.329 2.199 10 70 DEIELN COCc1csc(NS(=O)(=O)c2sccc2OC)n1 ZINC000159725714 291657808 /nfs/dbraw/zinc/65/78/08/291657808.db2.gz HRMGWJCRAQIRFC-UHFFFAOYSA-N 0 2 320.417 2.160 10 70 DEIELN