smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c[nH+]ccc1NC(=O)CCC(C)(C)C ZINC000159387186 384327570 /nfs/dbraw/zinc/32/75/70/384327570.db2.gz BVVCIBOLMGHXKF-UHFFFAOYSA-N 1 2 220.316 3.155 20 70 BGIDLO Cc1c[nH+]ccc1NC(=O)[C@@H](C)c1cccs1 ZINC000159390920 350093255 /nfs/dbraw/zinc/09/32/55/350093255.db2.gz UZNKHQIZQBZPJE-JTQLQIEISA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1c[nH+]ccc1NC(=O)[C@H](C)c1cccs1 ZINC000159391058 350098217 /nfs/dbraw/zinc/09/82/17/350098217.db2.gz UZNKHQIZQBZPJE-SNVBAGLBSA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1c[nH+]ccc1NC(=O)[C@@H](C)c1ccsc1 ZINC000159391898 384031853 /nfs/dbraw/zinc/03/18/53/384031853.db2.gz MYRXHSCLWNCZCW-JTQLQIEISA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1c[nH+]ccc1NC(=O)[C@H](C)c1ccsc1 ZINC000159392061 384032829 /nfs/dbraw/zinc/03/28/29/384032829.db2.gz MYRXHSCLWNCZCW-SNVBAGLBSA-N 1 2 246.335 3.194 20 70 BGIDLO COc1ccc[nH+]c1NCc1sccc1C ZINC000159446651 322969217 /nfs/dbraw/zinc/96/92/17/322969217.db2.gz RSPSPSPLRJNCHV-UHFFFAOYSA-N 1 2 234.324 3.072 20 70 BGIDLO COc1ccc[nH+]c1NCC1CCCCC1 ZINC000159447088 398305768 /nfs/dbraw/zinc/30/57/68/398305768.db2.gz CHSHAPQROIFIMP-UHFFFAOYSA-N 1 2 220.316 3.082 20 70 BGIDLO COc1ccc[nH+]c1NCc1ccc(C)s1 ZINC000159448180 384192078 /nfs/dbraw/zinc/19/20/78/384192078.db2.gz LCFBLTOXCHHZFM-UHFFFAOYSA-N 1 2 234.324 3.072 20 70 BGIDLO COc1ccc[nH+]c1NC1CCCCCC1 ZINC000159455247 384199499 /nfs/dbraw/zinc/19/94/99/384199499.db2.gz SKXFTMAHWRZUPI-UHFFFAOYSA-N 1 2 220.316 3.225 20 70 BGIDLO COc1ccc[nH+]c1N[C@H]1CCC[C@@H](C)C1 ZINC000159455401 343202023 /nfs/dbraw/zinc/20/20/23/343202023.db2.gz QOIJXCIXUNLDEU-MNOVXSKESA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@H]1CCC[C@H](C)C1 ZINC000159455538 343202004 /nfs/dbraw/zinc/20/20/04/343202004.db2.gz QOIJXCIXUNLDEU-QWRGUYRKSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@@H]1CCC[C@@H](C)C1 ZINC000159455653 343201738 /nfs/dbraw/zinc/20/17/38/343201738.db2.gz QOIJXCIXUNLDEU-GHMZBOCLSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@@H]1CCC[C@H](C)C1 ZINC000159455770 343201670 /nfs/dbraw/zinc/20/16/70/343201670.db2.gz QOIJXCIXUNLDEU-WDEREUQCSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1NC1CCC(C)CC1 ZINC000159455916 322969600 /nfs/dbraw/zinc/96/96/00/322969600.db2.gz MEFIXOMSVCMULF-UHFFFAOYSA-N 1 2 220.316 3.081 20 70 BGIDLO CCC[C@@H](CC)Nc1[nH+]cccc1OC ZINC000159464243 538877255 /nfs/dbraw/zinc/87/72/55/538877255.db2.gz NVWJTTLMPSEEQR-SNVBAGLBSA-N 1 2 208.305 3.081 20 70 BGIDLO CCC[C@H](CC)Nc1[nH+]cccc1OC ZINC000159464366 538877060 /nfs/dbraw/zinc/87/70/60/538877060.db2.gz NVWJTTLMPSEEQR-JTQLQIEISA-N 1 2 208.305 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@H]1CCCC[C@H]1C ZINC000159465320 538877275 /nfs/dbraw/zinc/87/72/75/538877275.db2.gz GHYRKVIHRVMDSW-MNOVXSKESA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@H]1CCCC[C@@H]1C ZINC000159465460 538877036 /nfs/dbraw/zinc/87/70/36/538877036.db2.gz GHYRKVIHRVMDSW-QWRGUYRKSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@@H]1CCCC[C@H]1C ZINC000159465600 538877345 /nfs/dbraw/zinc/87/73/45/538877345.db2.gz GHYRKVIHRVMDSW-GHMZBOCLSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@@H]1CCCC[C@@H]1C ZINC000159465751 538877268 /nfs/dbraw/zinc/87/72/68/538877268.db2.gz GHYRKVIHRVMDSW-WDEREUQCSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@@H](C)C1CCCC1 ZINC000159466395 384223847 /nfs/dbraw/zinc/22/38/47/384223847.db2.gz ZTPVVKZNRYVWGX-JTQLQIEISA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@H](C)C1CCCC1 ZINC000159466526 384223888 /nfs/dbraw/zinc/22/38/88/384223888.db2.gz ZTPVVKZNRYVWGX-SNVBAGLBSA-N 1 2 220.316 3.081 20 70 BGIDLO COc1ccc[nH+]c1N[C@H](C)CCC(C)C ZINC000159466702 384226412 /nfs/dbraw/zinc/22/64/12/384226412.db2.gz HQOPDUHQGWSOSW-LLVKDONJSA-N 1 2 222.332 3.327 20 70 BGIDLO COc1ccc[nH+]c1N[C@@H](C)CCC(C)C ZINC000159466847 384225843 /nfs/dbraw/zinc/22/58/43/384225843.db2.gz HQOPDUHQGWSOSW-NSHDSACASA-N 1 2 222.332 3.327 20 70 BGIDLO CCCC[C@@H](C)Nc1[nH+]cccc1OC ZINC000159469159 322969938 /nfs/dbraw/zinc/96/99/38/322969938.db2.gz KTACIFPLFYSGRQ-SNVBAGLBSA-N 1 2 208.305 3.081 20 70 BGIDLO CCCC[C@H](C)Nc1[nH+]cccc1OC ZINC000159469281 322969980 /nfs/dbraw/zinc/96/99/80/322969980.db2.gz KTACIFPLFYSGRQ-JTQLQIEISA-N 1 2 208.305 3.081 20 70 BGIDLO CCC(C)(CC)C(=O)Nc1cc[nH+]c(C)c1 ZINC000159516494 538877784 /nfs/dbraw/zinc/87/77/84/538877784.db2.gz ZICYHVKQFRAWEK-UHFFFAOYSA-N 1 2 220.316 3.155 20 70 BGIDLO CCOC(C)(C)CNc1ccc2ccccc2[nH+]1 ZINC000159531298 345441467 /nfs/dbraw/zinc/44/14/67/345441467.db2.gz WUALMQAQJJUCQZ-UHFFFAOYSA-N 1 2 244.338 3.462 20 70 BGIDLO Cc1cc2[nH+]cn(CC3CCC3)c2cc1C ZINC000159541243 345442098 /nfs/dbraw/zinc/44/20/98/345442098.db2.gz WYRDVUKMSFOCHH-UHFFFAOYSA-N 1 2 214.312 3.453 20 70 BGIDLO c1cn(CCSc2ccc3c(c2)CCC3)c[nH+]1 ZINC000159727523 323045119 /nfs/dbraw/zinc/04/51/19/323045119.db2.gz MVHBWIZILDGHCF-UHFFFAOYSA-N 1 2 244.363 3.164 20 70 BGIDLO Cc1cc(NC(=O)CCC(C)(C)C)cc[nH+]1 ZINC000159923631 178126965 /nfs/dbraw/zinc/12/69/65/178126965.db2.gz MDCMMFHDCLSZHQ-UHFFFAOYSA-N 1 2 220.316 3.155 20 70 BGIDLO Cc1cc(NC(=O)[C@@H](C)c2cccs2)cc[nH+]1 ZINC000159925933 351036942 /nfs/dbraw/zinc/03/69/42/351036942.db2.gz MKTKKNYCKCYXJH-JTQLQIEISA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1cc(NC(=O)[C@H](C)c2cccs2)cc[nH+]1 ZINC000159926069 351037142 /nfs/dbraw/zinc/03/71/42/351037142.db2.gz MKTKKNYCKCYXJH-SNVBAGLBSA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1cc(NC(=O)[C@@H](C)c2ccsc2)cc[nH+]1 ZINC000159926377 351037165 /nfs/dbraw/zinc/03/71/65/351037165.db2.gz QEFASUHKCGTUQP-JTQLQIEISA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1cc(NC(=O)[C@H](C)c2ccsc2)cc[nH+]1 ZINC000159926516 351036977 /nfs/dbraw/zinc/03/69/77/351036977.db2.gz QEFASUHKCGTUQP-SNVBAGLBSA-N 1 2 246.335 3.194 20 70 BGIDLO Cc1cc(NC2(C)CCC2)nc(C(C)C)[nH+]1 ZINC000159971340 345763090 /nfs/dbraw/zinc/76/30/90/345763090.db2.gz JJGZTXAELDZTEP-UHFFFAOYSA-N 1 2 219.332 3.263 20 70 BGIDLO Cc1ccc(CSCCn2cc[nH+]c2)cc1C ZINC000160170738 323062346 /nfs/dbraw/zinc/06/23/46/323062346.db2.gz ZKAUNPMKLKEESY-UHFFFAOYSA-N 1 2 246.379 3.433 20 70 BGIDLO COc1ccc[nH+]c1NCc1cscc1C ZINC000160251726 323064474 /nfs/dbraw/zinc/06/44/74/323064474.db2.gz JHEMPYOISIFVNM-UHFFFAOYSA-N 1 2 234.324 3.072 20 70 BGIDLO COc1ccc[nH+]c1NC[C@H](C)C(C)(C)C ZINC000160259479 538884108 /nfs/dbraw/zinc/88/41/08/538884108.db2.gz SICMROACMMAOML-JTQLQIEISA-N 1 2 222.332 3.184 20 70 BGIDLO COc1ccc[nH+]c1NC[C@@H](C)C(C)(C)C ZINC000160259613 538883973 /nfs/dbraw/zinc/88/39/73/538883973.db2.gz SICMROACMMAOML-SNVBAGLBSA-N 1 2 222.332 3.184 20 70 BGIDLO CCC[N@@H+](Cc1cn[nH]c1C)Cc1ccccc1 ZINC000160482186 169178062 /nfs/dbraw/zinc/17/80/62/169178062.db2.gz ABUYDIINAJUXGT-UHFFFAOYSA-N 1 2 243.354 3.130 20 70 BGIDLO CCC[N@H+](Cc1cn[nH]c1C)Cc1ccccc1 ZINC000160482186 169178060 /nfs/dbraw/zinc/17/80/60/169178060.db2.gz ABUYDIINAJUXGT-UHFFFAOYSA-N 1 2 243.354 3.130 20 70 BGIDLO CCC[C@@H]1CCCN(c2cc[nH+]c(C3CC3)n2)C1 ZINC000160588655 132231857 /nfs/dbraw/zinc/23/18/57/132231857.db2.gz CNSSSTYXXQFVAR-GFCCVEGCSA-N 1 2 245.370 3.371 20 70 BGIDLO CCC[C@H]1CCCN(c2cc[nH+]c(C3CC3)n2)C1 ZINC000160588772 535729841 /nfs/dbraw/zinc/72/98/41/535729841.db2.gz CNSSSTYXXQFVAR-LBPRGKRZSA-N 1 2 245.370 3.371 20 70 BGIDLO CC(C)n1cc[nH+]c1CN(C)c1ccccc1 ZINC000160672250 385703367 /nfs/dbraw/zinc/70/33/67/385703367.db2.gz UKGURWLGGGQJHT-UHFFFAOYSA-N 1 2 229.327 3.100 20 70 BGIDLO CC(C)c1nc(N[C@H]2C=CCCC2)cc[nH+]1 ZINC000160726328 388085978 /nfs/dbraw/zinc/08/59/78/388085978.db2.gz FJBGXHDGGFYUMP-NSHDSACASA-N 1 2 217.316 3.121 20 70 BGIDLO CC(C)c1nc(N[C@@H]2C=CCCC2)cc[nH+]1 ZINC000160726459 388085964 /nfs/dbraw/zinc/08/59/64/388085964.db2.gz FJBGXHDGGFYUMP-LLVKDONJSA-N 1 2 217.316 3.121 20 70 BGIDLO CC[C@]1(C)C[C@@H]1C(=O)Nc1c(C)cc(C)[nH+]c1C ZINC000160788709 323135443 /nfs/dbraw/zinc/13/54/43/323135443.db2.gz CYKQWAHHRIGVNJ-IUODEOHRSA-N 1 2 246.354 3.382 20 70 BGIDLO CC[C@@]1(C)C[C@@H]1C(=O)Nc1c(C)cc(C)[nH+]c1C ZINC000160788848 323135505 /nfs/dbraw/zinc/13/55/05/323135505.db2.gz CYKQWAHHRIGVNJ-DOMZBBRYSA-N 1 2 246.354 3.382 20 70 BGIDLO CC[C@]1(C)C[C@H]1C(=O)Nc1c(C)cc(C)[nH+]c1C ZINC000160788980 323135435 /nfs/dbraw/zinc/13/54/35/323135435.db2.gz CYKQWAHHRIGVNJ-SWLSCSKDSA-N 1 2 246.354 3.382 20 70 BGIDLO CC[C@@]1(C)C[C@H]1C(=O)Nc1c(C)cc(C)[nH+]c1C ZINC000160789103 323135471 /nfs/dbraw/zinc/13/54/71/323135471.db2.gz CYKQWAHHRIGVNJ-WFASDCNBSA-N 1 2 246.354 3.382 20 70 BGIDLO Cc1n[nH]cc1C[N@H+](C)Cc1ccccc1Cl ZINC000160825709 384441339 /nfs/dbraw/zinc/44/13/39/384441339.db2.gz NNXIGVCBHPEGDY-UHFFFAOYSA-N 1 2 249.745 3.004 20 70 BGIDLO Cc1n[nH]cc1C[N@@H+](C)Cc1ccccc1Cl ZINC000160825709 384441332 /nfs/dbraw/zinc/44/13/32/384441332.db2.gz NNXIGVCBHPEGDY-UHFFFAOYSA-N 1 2 249.745 3.004 20 70 BGIDLO CC(C)n1cc[nH+]c1CN(C)[C@@H](C)c1ccco1 ZINC000160869149 388096380 /nfs/dbraw/zinc/09/63/80/388096380.db2.gz CZFIHDJNTCAPFX-LBPRGKRZSA-N 1 2 247.342 3.250 20 70 BGIDLO CC(C)n1cc[nH+]c1CN(C)[C@H](C)c1ccco1 ZINC000160869278 388097032 /nfs/dbraw/zinc/09/70/32/388097032.db2.gz CZFIHDJNTCAPFX-GFCCVEGCSA-N 1 2 247.342 3.250 20 70 BGIDLO C[C@H]([NH2+][C@@H](C)c1ccco1)c1cscn1 ZINC000161144424 385806830 /nfs/dbraw/zinc/80/68/30/385806830.db2.gz FACZMJYOHXHLJX-IUCAKERBSA-N 1 2 222.313 3.148 20 70 BGIDLO C[C@@H]([NH2+][C@@H](C)c1cscn1)c1ccco1 ZINC000161144553 323037183 /nfs/dbraw/zinc/03/71/83/323037183.db2.gz FACZMJYOHXHLJX-DTWKUNHWSA-N 1 2 222.313 3.148 20 70 BGIDLO C[C@@H]([NH2+][C@@H](C)c1ccco1)c1cscn1 ZINC000161144671 385806720 /nfs/dbraw/zinc/80/67/20/385806720.db2.gz FACZMJYOHXHLJX-BDAKNGLRSA-N 1 2 222.313 3.148 20 70 BGIDLO C[C@@H]([NH2+][C@H](C)c1ccco1)c1cscn1 ZINC000161144776 487566752 /nfs/dbraw/zinc/56/67/52/487566752.db2.gz FACZMJYOHXHLJX-RKDXNWHRSA-N 1 2 222.313 3.148 20 70 BGIDLO C[C@H]([NH2+]Cc1ccsc1)c1cscn1 ZINC000161155886 384852899 /nfs/dbraw/zinc/85/28/99/384852899.db2.gz WJFXMJQZVXQOHL-QMMMGPOBSA-N 1 2 224.354 3.055 20 70 BGIDLO C[C@@H]([NH2+]Cc1ccsc1)c1cscn1 ZINC000161156012 384851771 /nfs/dbraw/zinc/85/17/71/384851771.db2.gz WJFXMJQZVXQOHL-MRVPVSSYSA-N 1 2 224.354 3.055 20 70 BGIDLO COCCC[N@H+](c1ccccc1C)C(C)C ZINC000216926653 174225643 /nfs/dbraw/zinc/22/56/43/174225643.db2.gz SVULNBNHYVIWIM-UHFFFAOYSA-N 1 2 221.344 3.246 20 70 BGIDLO COCCC[N@@H+](c1ccccc1C)C(C)C ZINC000216926653 174225639 /nfs/dbraw/zinc/22/56/39/174225639.db2.gz SVULNBNHYVIWIM-UHFFFAOYSA-N 1 2 221.344 3.246 20 70 BGIDLO FCC[NH2+]Cc1c(Cl)cccc1Cl ZINC000217889813 487595440 /nfs/dbraw/zinc/59/54/40/487595440.db2.gz NWYNWXXAHAWWQT-UHFFFAOYSA-N 1 2 222.090 3.053 20 70 BGIDLO C[C@@H]1CCC[C@@H](CNc2cccc[nH+]2)C1 ZINC000217921238 134251119 /nfs/dbraw/zinc/25/11/19/134251119.db2.gz KVFVPYLESADDJP-VXGBXAGGSA-N 1 2 204.317 3.320 20 70 BGIDLO C[C@H]1CCC[C@@H](CNc2cccc[nH+]2)C1 ZINC000217921317 134251134 /nfs/dbraw/zinc/25/11/34/134251134.db2.gz KVFVPYLESADDJP-NWDGAFQWSA-N 1 2 204.317 3.320 20 70 BGIDLO C[C@@H]1CCC[C@H](CNc2cccc[nH+]2)C1 ZINC000217921403 134251094 /nfs/dbraw/zinc/25/10/94/134251094.db2.gz KVFVPYLESADDJP-NEPJUHHUSA-N 1 2 204.317 3.320 20 70 BGIDLO C[C@H]1CCC[C@H](CNc2cccc[nH+]2)C1 ZINC000217921490 134250935 /nfs/dbraw/zinc/25/09/35/134250935.db2.gz KVFVPYLESADDJP-RYUDHWBXSA-N 1 2 204.317 3.320 20 70 BGIDLO