smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(F)cc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1 ZINC000001481851 561675729 /nfs/dbraw/zinc/67/57/29/561675729.db2.gz CKOLETHYECDWSS-KRWDZBQOSA-N 0 1 500.596 4.044 10 0 in-man KIAEMN CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000003936474 561688653 /nfs/dbraw/zinc/68/86/53/561688653.db2.gz RXBWRFDZXRAEJT-SZNOJMITSA-N 0 1 708.904 4.437 10 0 investigational KIAEMN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Br)cc3)c21 ZINC000004732268 552473420 /nfs/dbraw/zinc/47/34/20/552473420.db2.gz RAVWXJHXMSJBAS-UHFFFAOYSA-N 0 1 500.212 4.312 10 0 KIAEMN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)c21 ZINC000004732304 552473431 /nfs/dbraw/zinc/47/34/31/552473431.db2.gz FHIXUZIBRACIJT-UHFFFAOYSA-N 0 1 505.312 4.448 10 0 KIAEMN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000014211201 561738054 /nfs/dbraw/zinc/73/80/54/561738054.db2.gz ZBRROTSBDAODQD-UHFFFAOYSA-N 0 1 539.061 4.477 10 0 KIAEMN COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(OC)c1OCCF)CC2 ZINC000028656392 561946920 /nfs/dbraw/zinc/94/69/20/561946920.db2.gz RBJDJJAQQGIHMG-UHFFFAOYSA-N 0 1 586.442 4.234 10 0 KIAEMN Cc1cc(-c2c(O)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028702769 561947156 /nfs/dbraw/zinc/94/71/56/561947156.db2.gz WQACVRFKZIYHIM-UHFFFAOYSA-N 0 1 539.061 4.477 10 0 KIAEMN Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028702773 561947318 /nfs/dbraw/zinc/94/73/18/561947318.db2.gz FSHQMSATUUIMTE-UHFFFAOYSA-N 0 1 538.077 4.354 10 0 KIAEMN Cc1cc(-c2c(F)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028957693 561983308 /nfs/dbraw/zinc/98/33/08/561983308.db2.gz GPTPEUDRFUOZSX-UHFFFAOYSA-N 0 1 540.596 4.102 10 0 KIAEMN COc1cccc(CC(=O)N2CCC(c3nc(C)ccc3C(=O)N3CCN(C4CCCCC4)CC3)CC2)c1 ZINC000034729607 553996959 /nfs/dbraw/zinc/99/69/59/553996959.db2.gz XQTGSYZKYMBCNW-UHFFFAOYSA-N 0 1 518.702 4.438 10 0 KIAEMN COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)Nc2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1OC ZINC000043105298 554297518 /nfs/dbraw/zinc/29/75/18/554297518.db2.gz YFJKHTZXXMBJEW-UHFFFAOYSA-N 0 1 612.151 4.148 10 0 in-vitro KIAEMN CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000043204087 562646982 /nfs/dbraw/zinc/64/69/82/562646982.db2.gz MWCLCGKVMLYVJI-RUZDIDTESA-N 0 1 598.791 4.363 10 0 in-vitro KIAEMN CCCC(=O)Nc1ccc(OC[C@H](O)CN(C[C@H](O)COc2ccc(NC(=O)CCC)cc2C(C)=O)C(C)C)c(C(C)=O)c1 ZINC000072130005 553640873 /nfs/dbraw/zinc/64/08/73/553640873.db2.gz CZHSCFYOKLHUJT-MKPDMIMOSA-N 0 1 613.752 4.459 10 0 in-vitro KIAEMN CCCC(=O)Nc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(NC(=O)CCC)cc2C(C)=O)C(C)C)c(C(C)=O)c1 ZINC000072130006 553640933 /nfs/dbraw/zinc/64/09/33/553640933.db2.gz CZHSCFYOKLHUJT-SVBPBHIXSA-N 0 1 613.752 4.459 10 0 in-vitro KIAEMN CCCC(=O)Nc1ccc(OC[C@H](O)CN(C[C@@H](O)COc2ccc(NC(=O)CCC)cc2C(C)=O)C(C)C)c(C(C)=O)c1 ZINC000072130007 553640867 /nfs/dbraw/zinc/64/08/67/553640867.db2.gz CZHSCFYOKLHUJT-KAYWLYCHSA-N 0 1 613.752 4.459 10 0 in-vitro KIAEMN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000095551772 562760434 /nfs/dbraw/zinc/76/04/34/562760434.db2.gz KPZQRBACZSLMPH-PMERELPUSA-N 0 1 520.722 4.214 10 0 KIAEMN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F ZINC000095610610 562784500 /nfs/dbraw/zinc/78/45/00/562784500.db2.gz HJFZZDLQFWVWFW-KCCNJYLQSA-N 0 1 794.984 4.409 10 0 KIAEMN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(C2=CN(O)CC=C2)n1 ZINC000095617641 571795431 /nfs/dbraw/zinc/79/54/31/571795431.db2.gz JRVOSEUSHFVZBT-UHFFFAOYSA-N 0 1 511.630 4.130 10 0 endogenous,world KIAEMN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000097986805 554025745 /nfs/dbraw/zinc/02/57/45/554025745.db2.gz FZDVRHRAFKQQBH-UHFFFAOYSA-N 0 1 598.151 4.201 10 0 KIAEMN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000097986893 554026300 /nfs/dbraw/zinc/02/63/00/554026300.db2.gz YIXKKEYTSRRDPV-UHFFFAOYSA-N 0 1 602.114 4.146 10 0 KIAEMN CC(C)N(CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)Cc1ccco1 ZINC000101023984 554562884 /nfs/dbraw/zinc/56/28/84/554562884.db2.gz LUWZVAKMSLSAHX-UHFFFAOYSA-N 0 1 547.059 4.298 10 0 KIAEMN Cc1ccc(Cn2c3nnc(CCC(=O)NCCCN4CCN(c5cc(C)ccc5C)CC4)n3c3ccccc3c2=O)cc1 ZINC000101036610 554565760 /nfs/dbraw/zinc/56/57/60/554565760.db2.gz CJBOSQNHVAZBJT-UHFFFAOYSA-N 0 1 591.760 4.279 10 0 KIAEMN Cc1ccc(C)c(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(F)cc3)CC2)c1 ZINC000101051883 554568983 /nfs/dbraw/zinc/56/89/83/554568983.db2.gz IGMYACMOSHZNBY-UHFFFAOYSA-N 0 1 595.723 4.110 10 0 KIAEMN CC(C)N(CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)Cc1ccco1 ZINC000101532146 554794791 /nfs/dbraw/zinc/79/47/91/554794791.db2.gz HMLGMUMTOQFGKU-UHFFFAOYSA-N 0 1 547.059 4.298 10 0 KIAEMN CC(C)CCn1c2nnc(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)n2c2ccccc2c1=O ZINC000101533402 554795283 /nfs/dbraw/zinc/79/52/83/554795283.db2.gz LZVUZKYHUQVMHS-UHFFFAOYSA-N 0 1 564.134 4.005 10 0 KIAEMN C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@H]3[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000137195941 571450261 /nfs/dbraw/zinc/45/02/61/571450261.db2.gz JHWXXJLDNKFDNH-BVUNKTGXSA-N 0 1 502.611 4.047 10 0 KIAEMN C/C=C1/C[N@H+]2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@H]3[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000137195941 571450260 /nfs/dbraw/zinc/45/02/60/571450260.db2.gz JHWXXJLDNKFDNH-BVUNKTGXSA-N 0 1 502.611 4.047 10 0 KIAEMN [NH3+][C@@H](Cc1cc(I)c(Cc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000169346243 562861749 /nfs/dbraw/zinc/86/17/49/562861749.db2.gz MTUGLISWKJCYIT-AWEZNQCLSA-N 0 1 774.900 4.356 10 0 KIAEMN C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 ZINC000263621089 572132119 /nfs/dbraw/zinc/13/21/19/572132119.db2.gz UGXCBYVBIJACEK-UHFFFAOYSA-N 0 1 508.026 4.371 10 0 in-vitro KIAEMN