smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C2CC[NH2+]CC2)c(C)n1 82883909 1169114498 /nfs/dbraw/zinc/11/44/98/1169114498.db2.gz FLWYAMYUKPRFAD-UHFFFAOYSA-N 2 0 190.290 2.165 40 0 AEABRP CCCC[NH2+]CCC[NH2+]CCCC 1562397 342947513 /nfs/dbraw/zinc/94/75/13/342947513.db2.gz GMTISLOMZKMDTF-UHFFFAOYSA-N 2 0 186.343 2.156 40 0 AEABRP CCCC[C@H](CC)C[NH2+]CCC[NH3+] 2165180 342970418 /nfs/dbraw/zinc/97/04/18/342970418.db2.gz XKXKBRKXBRLPNS-NSHDSACASA-N 2 0 186.343 2.141 40 0 AEABRP C1CC[C@@H](CC[C@H]2CCCC[NH2+]2)[NH2+]C1 5842140 343009088 /nfs/dbraw/zinc/00/90/88/343009088.db2.gz KAFHPDAVGQAJJI-TXEJJXNPSA-N 2 0 196.338 2.051 40 0 AEABRP C1CC[C@@H](CC[C@@H]2CCCC[NH2+]2)[NH2+]C1 5842132 343009107 /nfs/dbraw/zinc/00/91/07/343009107.db2.gz KAFHPDAVGQAJJI-RYUDHWBXSA-N 2 0 196.338 2.051 40 0 AEABRP C1CC[C@H](CC[C@H]2CCCC[NH2+]2)[NH2+]C1 5842314 343009122 /nfs/dbraw/zinc/00/91/22/343009122.db2.gz KAFHPDAVGQAJJI-VXGBXAGGSA-N 2 0 196.338 2.051 40 0 AEABRP C[C@H]1CCC[C@@H]([NH2+]CCC[NH+](C)C)C1 19958251 343065338 /nfs/dbraw/zinc/06/53/38/343065338.db2.gz MYMABUQQEZBLRB-NWDGAFQWSA-N 2 0 198.354 2.106 40 0 AEABRP CCCCC[NH2+]CC[NH2+][C@@H](C)CC 39712256 343214103 /nfs/dbraw/zinc/21/41/03/343214103.db2.gz GFVFDGKAMHTYHM-NSHDSACASA-N 2 0 186.343 2.154 40 0 AEABRP CCCCC[NH2+]CC[NH2+]C(C)(C)C 39712273 343214176 /nfs/dbraw/zinc/21/41/76/343214176.db2.gz WSMMHWPHZZQNAP-UHFFFAOYSA-N 2 0 186.343 2.154 40 0 AEABRP CCC[N@H+](C)CC1CCC(C[NH3+])CC1 86478712 343652006 /nfs/dbraw/zinc/65/20/06/343652006.db2.gz CNHHNZCWAVGWQI-UHFFFAOYSA-N 2 0 198.354 2.093 40 0 AEABRP C#[N+]C([N+]#C)=C(C)OCC 19318996 166045176 /nfs/dbraw/zinc/04/51/76/166045176.db2.gz GZLXIBFCTZIQNB-UHFFFAOYSA-N 2 0 138.170 2.137 40 0 AEABRP CC(C)(C)[NH2+]CC[NH2+]C1CCCCC1 39712276 166366753 /nfs/dbraw/zinc/36/67/53/166366753.db2.gz NZIWLQNXYWOGFF-UHFFFAOYSA-N 2 0 198.354 2.297 40 0 AEABRP CCCC[NH+](CCCC)CCC(N)=[NH2+] 20485680 166884384 /nfs/dbraw/zinc/88/43/84/166884384.db2.gz IHMALUZEFYIWBP-UHFFFAOYSA-N 2 0 199.342 2.215 40 0 AEABRP CCCC[NH2+]C1CC[NH+](C(C)C)CC1 19906926 166898486 /nfs/dbraw/zinc/89/84/86/166898486.db2.gz CHYZJFRKBJQDON-UHFFFAOYSA-N 2 0 198.354 2.249 40 0 AEABRP CCCC[C@@](CC)(C[NH3+])CCC[NH3+] 2557984 166923325 /nfs/dbraw/zinc/92/33/25/166923325.db2.gz NDXNCTAJOQSKIO-LLVKDONJSA-N 2 0 186.343 2.271 40 0 AEABRP CCC[NH+]1CCC([NH2+][C@@H](C)CC)CC1 19881916 166963386 /nfs/dbraw/zinc/96/33/86/166963386.db2.gz VUTICEXSEDQLLD-NSHDSACASA-N 2 0 198.354 2.249 40 0 AEABRP CC[NH+](CC)CCC[C@@H]1CCC[NH2+]C1 34449390 167165898 /nfs/dbraw/zinc/16/58/98/167165898.db2.gz SVLZCQVQYAQJKI-LBPRGKRZSA-N 2 0 198.354 2.108 40 0 AEABRP CC[NH+](CC)CCC[C@H]1CCC[NH2+]C1 34449393 167166586 /nfs/dbraw/zinc/16/65/86/167166586.db2.gz SVLZCQVQYAQJKI-GFCCVEGCSA-N 2 0 198.354 2.108 40 0 AEABRP CC[NH+](CC)CCCCCCC[NH3+] 2563319 167167030 /nfs/dbraw/zinc/16/70/30/167167030.db2.gz OMJKSFGVIXXFFY-UHFFFAOYSA-N 2 0 186.343 2.237 40 0 AEABRP CC[N@@H+]1CCC[C@@H]1CCC[NH2+]C1CC1 218326939 167205469 /nfs/dbraw/zinc/20/54/69/167205469.db2.gz CISLNNROVYXCGF-LBPRGKRZSA-N 2 0 196.338 2.003 40 0 AEABRP CC[N@@H+]1CCC[C@@H]1CCC[NH2+]C(C)C 218326587 167207577 /nfs/dbraw/zinc/20/75/77/167207577.db2.gz ZQAVVEKDOZKOPT-LBPRGKRZSA-N 2 0 198.354 2.249 40 0 AEABRP CC[N@@H+]1CCC[C@H]1CCC[NH2+]C1CC1 218327021 167207987 /nfs/dbraw/zinc/20/79/87/167207987.db2.gz CISLNNROVYXCGF-GFCCVEGCSA-N 2 0 196.338 2.003 40 0 AEABRP CC[N@@H+]1CCC[C@H]1CCC[NH2+]C(C)C 218326643 167210584 /nfs/dbraw/zinc/21/05/84/167210584.db2.gz ZQAVVEKDOZKOPT-GFCCVEGCSA-N 2 0 198.354 2.249 40 0 AEABRP [NH3+]C1(C2([NH3+])CCCCC2)CCCCC1 113203282 169168990 /nfs/dbraw/zinc/16/89/90/169168990.db2.gz SAZUUDGWWJRKBO-UHFFFAOYSA-N 2 0 196.338 2.310 40 0 AEABRP [NH3+]C1CCC(C2CCC([NH3+])CC2)CC1 1661082 169172952 /nfs/dbraw/zinc/17/29/52/169172952.db2.gz CSIVUWBDBJMXDY-UHFFFAOYSA-N 2 0 196.338 2.021 40 0 AEABRP [NH3+]CCCCCC[NH+]1CCCCCC1 4226802 169180060 /nfs/dbraw/zinc/18/00/60/169180060.db2.gz QFJYBVLPFAIGBY-UHFFFAOYSA-N 2 0 198.354 2.382 40 0 AEABRP [NH3+]CC[C@@H]1CCC[N@@H+]1C1CCCCC1 72365934 169193237 /nfs/dbraw/zinc/19/32/37/169193237.db2.gz OQCSSDXPXGNXOT-LBPRGKRZSA-N 2 0 196.338 2.132 40 0 AEABRP [NH3+]CC[C@H]1CCC[N@@H+]1C1CCCCC1 72365933 169195283 /nfs/dbraw/zinc/19/52/83/169195283.db2.gz OQCSSDXPXGNXOT-GFCCVEGCSA-N 2 0 196.338 2.132 40 0 AEABRP [NH3+][C@H]1CC[C@H]([NH2+]C2CCCCC2)CC1 100809569 169255333 /nfs/dbraw/zinc/25/53/33/169255333.db2.gz SUIMPNRFEURFIJ-KLPPZKSPSA-N 2 0 196.338 2.179 40 0 AEABRP [NH3+][C@H]1CC[C@H]([NH2+]CC2CCCC2)CC1 100809299 169256150 /nfs/dbraw/zinc/25/61/50/169256150.db2.gz XZBFHNBIRJYSKV-TXEJJXNPSA-N 2 0 196.338 2.036 40 0 AEABRP CCCCC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 218851757 344417511 /nfs/dbraw/zinc/41/75/11/344417511.db2.gz SMXLGAKWODYDAA-QWRGUYRKSA-N 2 0 184.327 2.036 40 0 AEABRP CCCC[N@H+](C)CCCCCC[NH3+] 4226790 342988890 /nfs/dbraw/zinc/98/88/90/342988890.db2.gz ULVMKANGFQYTSP-UHFFFAOYSA-N 2 0 186.343 2.237 40 0 AEABRP CC1CC[NH+](CCCCCC[NH3+])CC1 4226798 342989042 /nfs/dbraw/zinc/98/90/42/342989042.db2.gz DWUHFTUIFJPFBS-UHFFFAOYSA-N 2 0 198.354 2.237 40 0 AEABRP CCCC[C@](CC)(C[NH3+])CCC[NH3+] 4521112 342992330 /nfs/dbraw/zinc/99/23/30/342992330.db2.gz NDXNCTAJOQSKIO-NSHDSACASA-N 2 0 186.343 2.271 40 0 AEABRP CCC[NH+]1CCC([NH2+]CC(C)C)CC1 19882952 343063268 /nfs/dbraw/zinc/06/32/68/343063268.db2.gz RMXXCTWMNAPWQI-UHFFFAOYSA-N 2 0 198.354 2.106 40 0 AEABRP CCC[NH+]1CCC([NH2+][C@H](C)CC)CC1 19881917 343063427 /nfs/dbraw/zinc/06/34/27/343063427.db2.gz VUTICEXSEDQLLD-LLVKDONJSA-N 2 0 198.354 2.249 40 0 AEABRP CCCC[NH2+]C1CC[NH+](CCC)CC1 19906930 343064077 /nfs/dbraw/zinc/06/40/77/343064077.db2.gz XSVUMRDJUDAAGE-UHFFFAOYSA-N 2 0 198.354 2.251 40 0 AEABRP CC(C)[NH2+]CCC[N@@H+]1CCCC[C@@H]1C 19913107 343064455 /nfs/dbraw/zinc/06/44/55/343064455.db2.gz XSBMLCKETXPRNV-LBPRGKRZSA-N 2 0 198.354 2.249 40 0 AEABRP CC(C)[NH2+]CCC[N@@H+]1CCCC[C@H]1C 19913109 343064699 /nfs/dbraw/zinc/06/46/99/343064699.db2.gz XSBMLCKETXPRNV-GFCCVEGCSA-N 2 0 198.354 2.249 40 0 AEABRP C[C@H]1CCCC[C@@H]1[NH2+]CCC[NH+](C)C 19958220 343065369 /nfs/dbraw/zinc/06/53/69/343065369.db2.gz KBRBFFKVRBYBAD-RYUDHWBXSA-N 2 0 198.354 2.106 40 0 AEABRP C[C@H]1CCC[C@H]([NH2+]CCC[NH+](C)C)C1 19958258 343065383 /nfs/dbraw/zinc/06/53/83/343065383.db2.gz MYMABUQQEZBLRB-RYUDHWBXSA-N 2 0 198.354 2.106 40 0 AEABRP CC1CCC([NH2+]CCC[NH+](C)C)CC1 19958171 343065467 /nfs/dbraw/zinc/06/54/67/343065467.db2.gz RCVBUUBUHZRFRX-UHFFFAOYSA-N 2 0 198.354 2.106 40 0 AEABRP C[C@H]1CCCC[C@H]1[NH2+]CCC[NH+](C)C 19958228 343065529 /nfs/dbraw/zinc/06/55/29/343065529.db2.gz KBRBFFKVRBYBAD-NWDGAFQWSA-N 2 0 198.354 2.106 40 0 AEABRP CCCC[N@H+](C)CC1([NH3+])CCCCC1 20072738 343066765 /nfs/dbraw/zinc/06/67/65/343066765.db2.gz YXKIZTOGQDJPOD-UHFFFAOYSA-N 2 0 198.354 2.380 40 0 AEABRP CCCCC[NH2+]CC[NH2+][C@H](C)CC 39712257 343213877 /nfs/dbraw/zinc/21/38/77/343213877.db2.gz GFVFDGKAMHTYHM-LLVKDONJSA-N 2 0 186.343 2.154 40 0 AEABRP CC1([NH+]2CCC([NH3+])CC2)CCCCC1 45045993 343270455 /nfs/dbraw/zinc/27/04/55/343270455.db2.gz FMKMPJLVCIROGX-UHFFFAOYSA-N 2 0 196.338 2.132 40 0 AEABRP CC1CC[NH+](CC[C@H]([NH3+])C(C)C)CC1 58058365 343338756 /nfs/dbraw/zinc/33/87/56/343338756.db2.gz OAWCTHSYDHHCGH-LBPRGKRZSA-N 2 0 198.354 2.092 40 0 AEABRP CC1CC[NH+](CC[C@@H]([NH3+])C(C)C)CC1 58058369 343338987 /nfs/dbraw/zinc/33/89/87/343338987.db2.gz OAWCTHSYDHHCGH-GFCCVEGCSA-N 2 0 198.354 2.092 40 0 AEABRP CCCC[N@H+](C)CC[C@H]([NH3+])C(C)C 96523806 343698252 /nfs/dbraw/zinc/69/82/52/343698252.db2.gz OPSNCHQWKASKBJ-NSHDSACASA-N 2 0 186.343 2.092 40 0 AEABRP CCCC[N@H+](C)CC[C@@H]([NH3+])C(C)C 96523807 343698487 /nfs/dbraw/zinc/69/84/87/343698487.db2.gz OPSNCHQWKASKBJ-LLVKDONJSA-N 2 0 186.343 2.092 40 0 AEABRP CCC(CC)[NH2+][C@H]1CC[C@H]([NH3+])CC1 100809592 343720592 /nfs/dbraw/zinc/72/05/92/343720592.db2.gz MTFVTWHEFHWXFF-JGZJWPJOSA-N 2 0 184.327 2.035 40 0 AEABRP CCC[N@@H+]1CCC[C@@H]1CCC[NH2+]CC 218327705 344411352 /nfs/dbraw/zinc/41/13/52/344411352.db2.gz YONSMELWDJRRDQ-LBPRGKRZSA-N 2 0 198.354 2.251 40 0 AEABRP CCCC[NH2+]CCC[C@H]1CCC[N@@H+]1C 218325807 344411369 /nfs/dbraw/zinc/41/13/69/344411369.db2.gz KZNCUVMPXHGHOW-LBPRGKRZSA-N 2 0 198.354 2.251 40 0 AEABRP CCC[NH2+]CCC[C@@H]1CCC[N@@H+]1CC 218326740 344411381 /nfs/dbraw/zinc/41/13/81/344411381.db2.gz YTHMHBHHVIWIFN-GFCCVEGCSA-N 2 0 198.354 2.251 40 0 AEABRP CCCC[N@@H+]1CCC[C@H]1CCC[NH2+]C 218328897 344411406 /nfs/dbraw/zinc/41/14/06/344411406.db2.gz GLNNFNWFEMEDBH-GFCCVEGCSA-N 2 0 198.354 2.251 40 0 AEABRP CCC[NH2+]CCC[C@H]1CCC[N@@H+]1CC 218326822 344411412 /nfs/dbraw/zinc/41/14/12/344411412.db2.gz YTHMHBHHVIWIFN-LBPRGKRZSA-N 2 0 198.354 2.251 40 0 AEABRP CCCC[N@@H+]1CCC[C@@H]1CCC[NH2+]C 218328801 344411443 /nfs/dbraw/zinc/41/14/43/344411443.db2.gz GLNNFNWFEMEDBH-LBPRGKRZSA-N 2 0 198.354 2.251 40 0 AEABRP CCCC[NH2+]CCC[C@@H]1CCC[N@@H+]1C 218325742 344411465 /nfs/dbraw/zinc/41/14/65/344411465.db2.gz KZNCUVMPXHGHOW-GFCCVEGCSA-N 2 0 198.354 2.251 40 0 AEABRP CCC[N@@H+]1CCC[C@H]1CCC[NH2+]CC 218327778 344411608 /nfs/dbraw/zinc/41/16/08/344411608.db2.gz YONSMELWDJRRDQ-GFCCVEGCSA-N 2 0 198.354 2.251 40 0 AEABRP CCCCC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 218851823 344417229 /nfs/dbraw/zinc/41/72/29/344417229.db2.gz SMXLGAKWODYDAA-GHMZBOCLSA-N 2 0 184.327 2.036 40 0 AEABRP CCCCC[NH2+][C@H]1CCCC[C@H]1[NH3+] 218851896 344417323 /nfs/dbraw/zinc/41/73/23/344417323.db2.gz SMXLGAKWODYDAA-MNOVXSKESA-N 2 0 184.327 2.036 40 0 AEABRP CCCCC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 218851690 344417421 /nfs/dbraw/zinc/41/74/21/344417421.db2.gz SMXLGAKWODYDAA-WDEREUQCSA-N 2 0 184.327 2.036 40 0 AEABRP C[C@@H]1CCC[C@@H]([NH2+]CCC[NH+](C)C)C1 19958248 351398634 /nfs/dbraw/zinc/39/86/34/351398634.db2.gz MYMABUQQEZBLRB-VXGBXAGGSA-N 2 0 198.354 2.106 40 0 AEABRP C[C@@H]1CCCC[C@@H]1[NH2+]CCC[NH+](C)C 19958216 351398841 /nfs/dbraw/zinc/39/88/41/351398841.db2.gz KBRBFFKVRBYBAD-NEPJUHHUSA-N 2 0 198.354 2.106 40 0 AEABRP C[C@@H]1CCC[C@H]([NH2+]CCC[NH+](C)C)C1 19958255 351399089 /nfs/dbraw/zinc/39/90/89/351399089.db2.gz MYMABUQQEZBLRB-NEPJUHHUSA-N 2 0 198.354 2.106 40 0 AEABRP C[C@@H]1CCCC[C@H]1[NH2+]CCC[NH+](C)C 19958224 351399097 /nfs/dbraw/zinc/39/90/97/351399097.db2.gz KBRBFFKVRBYBAD-VXGBXAGGSA-N 2 0 198.354 2.106 40 0 AEABRP CC(C)CCC[NH+]1CCC(C[NH3+])CC1 96523645 351681483 /nfs/dbraw/zinc/68/14/83/351681483.db2.gz VDURPKYPHBMPNX-UHFFFAOYSA-N 2 0 198.354 2.093 40 0 AEABRP