smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1cc(C)[nH+]c2ccccc12 196304199 566274755 /nfs/dbraw/zinc/27/47/55/566274755.db2.gz PBIGMIPIEQUIEE-UHFFFAOYSA-N 1 2 199.253 3.108 20 30 AGEDLO C=CCCC[NH2+]c1ccc(OC)cc1 70591463 572240174 /nfs/dbraw/zinc/24/01/74/572240174.db2.gz MENIDRMCANOIQT-UHFFFAOYSA-N 1 2 191.274 3.073 20 30 AGEDLO C=CCC[NH2+]c1ccc(OCC)cc1 70591244 572240843 /nfs/dbraw/zinc/24/08/43/572240843.db2.gz PBLDWKJDQVIHQE-UHFFFAOYSA-N 1 2 191.274 3.073 20 30 AGEDLO CCCCCCCCC[N@@H+](C)CC#N 105895706 573287304 /nfs/dbraw/zinc/28/73/04/573287304.db2.gz XBCYGTKBRYVJOR-UHFFFAOYSA-N 1 2 196.338 3.192 20 30 AGEDLO CCCCCCCCC[N@H+](C)CC#N 105895706 573287297 /nfs/dbraw/zinc/28/72/97/573287297.db2.gz XBCYGTKBRYVJOR-UHFFFAOYSA-N 1 2 196.338 3.192 20 30 AGEDLO CCCCC[C@H]([NH2+]CC#N)C(C)(C)C 308740622 573782976 /nfs/dbraw/zinc/78/29/76/573782976.db2.gz ONIZJXGVYSFIHH-NSHDSACASA-N 1 2 196.338 3.095 20 30 AGEDLO C=CCCC[N@@H+](C)c1ccc(C)cc1 735491009 582684238 /nfs/dbraw/zinc/68/42/38/582684238.db2.gz ZUQHGLKLEIPQHQ-UHFFFAOYSA-N 1 2 189.302 3.397 20 30 AGEDLO C=CCCC[N@H+](C)c1ccc(C)cc1 735491009 582684239 /nfs/dbraw/zinc/68/42/39/582684239.db2.gz ZUQHGLKLEIPQHQ-UHFFFAOYSA-N 1 2 189.302 3.397 20 30 AGEDLO C=CCC[N@@H+](C)c1ccc(C)c(C)c1 739902872 582724648 /nfs/dbraw/zinc/72/46/48/582724648.db2.gz IZPBXVIDRQDMMM-UHFFFAOYSA-N 1 2 189.302 3.316 20 30 AGEDLO C=CCC[N@H+](C)c1ccc(C)c(C)c1 739902872 582724650 /nfs/dbraw/zinc/72/46/50/582724650.db2.gz IZPBXVIDRQDMMM-UHFFFAOYSA-N 1 2 189.302 3.316 20 30 AGEDLO C=CCC[N@@H+](C)c1ccc(C)cc1C 739904901 582724725 /nfs/dbraw/zinc/72/47/25/582724725.db2.gz UVFQXZKIPWSFLJ-UHFFFAOYSA-N 1 2 189.302 3.316 20 30 AGEDLO C=CCC[N@H+](C)c1ccc(C)cc1C 739904901 582724728 /nfs/dbraw/zinc/72/47/28/582724728.db2.gz UVFQXZKIPWSFLJ-UHFFFAOYSA-N 1 2 189.302 3.316 20 30 AGEDLO C=CCCCn1c[nH+]c(C(C)(C)C)c1 865375700 583325293 /nfs/dbraw/zinc/32/52/93/583325293.db2.gz LDGMUQYGSLMSJJ-UHFFFAOYSA-N 1 2 192.306 3.147 20 30 AGEDLO C=CCC[C@H](C)Nc1c[nH+]cc(C)c1 134942473 491039587 /nfs/dbraw/zinc/03/95/87/491039587.db2.gz NWMNXBFQTJSMEP-NSHDSACASA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCC[C@@H](C)Nc1c[nH+]cc(C)c1 134942495 491039664 /nfs/dbraw/zinc/03/96/64/491039664.db2.gz NWMNXBFQTJSMEP-LLVKDONJSA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCCC[C@H](C)Nc1cccc[nH+]1 308644230 491115536 /nfs/dbraw/zinc/11/55/36/491115536.db2.gz GPQZBUXMRHQIIM-NSHDSACASA-N 1 2 190.290 3.238 20 30 AGEDLO C=CCCC[C@@H](C)Nc1cccc[nH+]1 308644229 491115731 /nfs/dbraw/zinc/11/57/31/491115731.db2.gz GPQZBUXMRHQIIM-LLVKDONJSA-N 1 2 190.290 3.238 20 30 AGEDLO C=C(Cl)C[N@@H+](C)[C@H](C)c1ccco1 379386495 697861851 /nfs/dbraw/zinc/86/18/51/697861851.db2.gz XVEWFVFPCFYGNH-SECBINFHSA-N 1 2 199.681 3.025 20 30 AGEDLO C=C(Cl)C[N@H+](C)[C@H](C)c1ccco1 379386495 697861852 /nfs/dbraw/zinc/86/18/52/697861852.db2.gz XVEWFVFPCFYGNH-SECBINFHSA-N 1 2 199.681 3.025 20 30 AGEDLO C=C(Cl)C[N@@H+](C)[C@@H](C)c1ccco1 379386496 697861879 /nfs/dbraw/zinc/86/18/79/697861879.db2.gz XVEWFVFPCFYGNH-VIFPVBQESA-N 1 2 199.681 3.025 20 30 AGEDLO C=C(Cl)C[N@H+](C)[C@@H](C)c1ccco1 379386496 697861883 /nfs/dbraw/zinc/86/18/83/697861883.db2.gz XVEWFVFPCFYGNH-VIFPVBQESA-N 1 2 199.681 3.025 20 30 AGEDLO C=CCC[C@@H](C)Nc1ccc[nH+]c1C 96034339 166169480 /nfs/dbraw/zinc/16/94/80/166169480.db2.gz FHNKMWXIJDVEIZ-SNVBAGLBSA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCC[C@@H](C)Nc1c[nH+]ccc1C 96034341 166169579 /nfs/dbraw/zinc/16/95/79/166169579.db2.gz IBHIUYYZHSWLGS-LLVKDONJSA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCC[C@@H](C)Nc1ccc(C)[nH+]c1 96034333 166169807 /nfs/dbraw/zinc/16/98/07/166169807.db2.gz UAMXLNWEEHNSIW-LLVKDONJSA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCC[C@H](C)Nc1ccc[nH+]c1C 96034338 166170082 /nfs/dbraw/zinc/17/00/82/166170082.db2.gz FHNKMWXIJDVEIZ-JTQLQIEISA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCC[C@H](C)Nc1ccc(C)[nH+]c1 96034332 166170153 /nfs/dbraw/zinc/17/01/53/166170153.db2.gz UAMXLNWEEHNSIW-NSHDSACASA-N 1 2 190.290 3.157 20 30 AGEDLO C=CCC[C@H](C)Nc1c[nH+]ccc1C 96034340 166170763 /nfs/dbraw/zinc/17/07/63/166170763.db2.gz IBHIUYYZHSWLGS-NSHDSACASA-N 1 2 190.290 3.157 20 30 AGEDLO CCCCCCCC[N@H+](CC)CC#N 103009659 171163426 /nfs/dbraw/zinc/16/34/26/171163426.db2.gz WSPHNZWICWJVJR-UHFFFAOYSA-N 1 2 196.338 3.192 20 30 AGEDLO CCCCCCCC[N@@H+](CC)CC#N 103009659 171163429 /nfs/dbraw/zinc/16/34/29/171163429.db2.gz WSPHNZWICWJVJR-UHFFFAOYSA-N 1 2 196.338 3.192 20 30 AGEDLO CCCC[C@@H](C)[N@H+](CC#N)CCCC 590201363 346779108 /nfs/dbraw/zinc/77/91/08/346779108.db2.gz XPFNPIMIPFAQSI-GFCCVEGCSA-N 1 2 196.338 3.191 20 30 AGEDLO CCC[C@@H]([NH2+][C@@H](C#N)CC)C(C)(C)C 591242750 346809556 /nfs/dbraw/zinc/80/95/56/346809556.db2.gz ANEZCAOUYDEKJO-GHMZBOCLSA-N 1 2 196.338 3.093 20 30 AGEDLO C=CCC[N@@H+](CC)c1ccccc1 308475382 346306201 /nfs/dbraw/zinc/30/62/01/346306201.db2.gz LTAUKQDIPMJMHQ-UHFFFAOYSA-N 1 2 175.275 3.089 20 30 AGEDLO C=CCC[N@H+](CC)c1ccccc1 308475382 346306203 /nfs/dbraw/zinc/30/62/03/346306203.db2.gz LTAUKQDIPMJMHQ-UHFFFAOYSA-N 1 2 175.275 3.089 20 30 AGEDLO CCCC[C@@H](C)[N@@H+](CC#N)CCCC 590201363 346779103 /nfs/dbraw/zinc/77/91/03/346779103.db2.gz XPFNPIMIPFAQSI-GFCCVEGCSA-N 1 2 196.338 3.191 20 30 AGEDLO CCCC[C@H](C)[N@@H+](CC#N)CCCC 590201366 346779144 /nfs/dbraw/zinc/77/91/44/346779144.db2.gz XPFNPIMIPFAQSI-LBPRGKRZSA-N 1 2 196.338 3.191 20 30 AGEDLO CCCC[C@H](C)[N@H+](CC#N)CCCC 590201366 346779150 /nfs/dbraw/zinc/77/91/50/346779150.db2.gz XPFNPIMIPFAQSI-LBPRGKRZSA-N 1 2 196.338 3.191 20 30 AGEDLO CCC[C@H]([NH2+][C@@H](C#N)CC)C(C)(C)C 591242751 346809580 /nfs/dbraw/zinc/80/95/80/346809580.db2.gz ANEZCAOUYDEKJO-MNOVXSKESA-N 1 2 196.338 3.093 20 30 AGEDLO CCC[C@@H]([NH2+][C@H](C#N)CC)C(C)(C)C 591242753 346809615 /nfs/dbraw/zinc/80/96/15/346809615.db2.gz ANEZCAOUYDEKJO-WDEREUQCSA-N 1 2 196.338 3.093 20 30 AGEDLO CCC[C@H]([NH2+][C@H](C#N)CC)C(C)(C)C 591242752 346809620 /nfs/dbraw/zinc/80/96/20/346809620.db2.gz ANEZCAOUYDEKJO-QWRGUYRKSA-N 1 2 196.338 3.093 20 30 AGEDLO C=CCCC[N@@H+](CC)c1ccccc1 605149951 346968175 /nfs/dbraw/zinc/96/81/75/346968175.db2.gz USVDDSZFGPDDJB-UHFFFAOYSA-N 1 2 189.302 3.479 20 30 AGEDLO C=CCCC[N@H+](CC)c1ccccc1 605149951 346968177 /nfs/dbraw/zinc/96/81/77/346968177.db2.gz USVDDSZFGPDDJB-UHFFFAOYSA-N 1 2 189.302 3.479 20 30 AGEDLO C=CCC[N@@H+](CC)c1cccc(C)c1 606897156 346985495 /nfs/dbraw/zinc/98/54/95/346985495.db2.gz WXGDTFOMUIFBNI-UHFFFAOYSA-N 1 2 189.302 3.397 20 30 AGEDLO C=CCC[N@H+](CC)c1cccc(C)c1 606897156 346985497 /nfs/dbraw/zinc/98/54/97/346985497.db2.gz WXGDTFOMUIFBNI-UHFFFAOYSA-N 1 2 189.302 3.397 20 30 AGEDLO C=CCC[N@@H+](CC)c1ccccc1C 606897061 346985716 /nfs/dbraw/zinc/98/57/16/346985716.db2.gz LHSGJANITPXZFQ-UHFFFAOYSA-N 1 2 189.302 3.397 20 30 AGEDLO C=CCC[N@H+](CC)c1ccccc1C 606897061 346985717 /nfs/dbraw/zinc/98/57/17/346985717.db2.gz LHSGJANITPXZFQ-UHFFFAOYSA-N 1 2 189.302 3.397 20 30 AGEDLO CC[N@H+](CCCC(C)(C)C)[C@H](C)C#N 595820166 371858709 /nfs/dbraw/zinc/85/87/09/371858709.db2.gz KJMKLKPYOFRXFA-LLVKDONJSA-N 1 2 196.338 3.047 20 30 AGEDLO CC[N@@H+](CCCC(C)(C)C)[C@H](C)C#N 595820166 371858710 /nfs/dbraw/zinc/85/87/10/371858710.db2.gz KJMKLKPYOFRXFA-LLVKDONJSA-N 1 2 196.338 3.047 20 30 AGEDLO CC[N@H+](CCCC(C)(C)C)[C@@H](C)C#N 595820167 371859095 /nfs/dbraw/zinc/85/90/95/371859095.db2.gz KJMKLKPYOFRXFA-NSHDSACASA-N 1 2 196.338 3.047 20 30 AGEDLO CC[N@@H+](CCCC(C)(C)C)[C@@H](C)C#N 595820167 371859100 /nfs/dbraw/zinc/85/91/00/371859100.db2.gz KJMKLKPYOFRXFA-NSHDSACASA-N 1 2 196.338 3.047 20 30 AGEDLO CCCC[C@H](CC)C[N@H+](CC)CC#N 45061812 409362235 /nfs/dbraw/zinc/36/22/35/409362235.db2.gz UAIMPIKLDKBZDR-LBPRGKRZSA-N 1 2 196.338 3.048 20 30 AGEDLO CCCC[C@H](CC)C[N@@H+](CC)CC#N 45061812 409362237 /nfs/dbraw/zinc/36/22/37/409362237.db2.gz UAIMPIKLDKBZDR-LBPRGKRZSA-N 1 2 196.338 3.048 20 30 AGEDLO CCCC[C@@H](CC)C[N@H+](CC)CC#N 45061809 409362469 /nfs/dbraw/zinc/36/24/69/409362469.db2.gz UAIMPIKLDKBZDR-GFCCVEGCSA-N 1 2 196.338 3.048 20 30 AGEDLO CCCC[C@@H](CC)C[N@@H+](CC)CC#N 45061809 409362473 /nfs/dbraw/zinc/36/24/73/409362473.db2.gz UAIMPIKLDKBZDR-GFCCVEGCSA-N 1 2 196.338 3.048 20 30 AGEDLO C=CCCNc1[nH+]ccc(C)c1Cl 664226425 409822333 /nfs/dbraw/zinc/82/23/33/409822333.db2.gz IGQRTGWWDSKUMH-UHFFFAOYSA-N 1 2 196.681 3.031 20 30 AGEDLO C=CCC(C)(C)CNc1cccc[nH+]1 379623814 409860075 /nfs/dbraw/zinc/86/00/75/409860075.db2.gz IFRNRSYYASEEGT-UHFFFAOYSA-N 1 2 190.290 3.096 20 30 AGEDLO C=C(C)CC[NH2+]c1ccc(OC)cc1 126172915 573399009 /nfs/dbraw/zinc/39/90/09/573399009.db2.gz GGBYHICJCJAGCL-UHFFFAOYSA-N 1 2 191.274 3.073 20 30 AGEDLO CCCCC[C@@H]([NH2+]CC#N)C(C)(C)C 308740620 573784264 /nfs/dbraw/zinc/78/42/64/573784264.db2.gz ONIZJXGVYSFIHH-LLVKDONJSA-N 1 2 196.338 3.095 20 30 AGEDLO