smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2ccc(N)c[nH+]2)cc1Cl ZINC000008493103 175156252 /nfs/dbraw/zinc/15/62/52/175156252.db2.gz UQCLLCHNSKGLHD-UHFFFAOYSA-N 1 2 249.701 3.069 10 10 BGCELO COc1ccc(Cl)cc1Nc1ccc(N)c[nH+]1 ZINC000008493220 175121680 /nfs/dbraw/zinc/12/16/80/175121680.db2.gz UMHMJUVHTLZXRW-UHFFFAOYSA-N 1 2 249.701 3.069 10 10 BGCELO Cc1cc2[nH+]cn(-c3ccc(N)cc3)c2cc1C ZINC000019264787 178304737 /nfs/dbraw/zinc/30/47/37/178304737.db2.gz FUZVHXBFYTWWCN-UHFFFAOYSA-N 1 2 237.306 3.225 10 10 BGCELO Cc1cc(Cl)ccc1Nc1ccc(N)c[nH+]1 ZINC000019951051 178068777 /nfs/dbraw/zinc/06/87/77/178068777.db2.gz BMWQFSMRWKIJBD-UHFFFAOYSA-N 1 2 233.702 3.369 10 10 BGCELO Cc1cccc(Nc2ccc(N)c[nH+]2)c1C ZINC000019951091 179159198 /nfs/dbraw/zinc/15/91/98/179159198.db2.gz CDHOLCNVFGYUEK-UHFFFAOYSA-N 1 2 213.284 3.024 10 10 BGCELO Nc1ccc(Nc2ccccc2Cl)[nH+]c1 ZINC000019951095 181720697 /nfs/dbraw/zinc/72/06/97/181720697.db2.gz WYPMPPCAJDNMGY-UHFFFAOYSA-N 1 2 219.675 3.061 10 10 BGCELO Cc1cccc(C)c1Nc1ccc(N)c[nH+]1 ZINC000019951180 179045506 /nfs/dbraw/zinc/04/55/06/179045506.db2.gz UFHKJVHLHIZBLW-UHFFFAOYSA-N 1 2 213.284 3.024 10 10 BGCELO Cc1ccccc1CN(C)c1ccc([NH3+])cc1 ZINC000020374400 179272436 /nfs/dbraw/zinc/27/24/36/179272436.db2.gz WFGWDLDFCGGAIA-UHFFFAOYSA-N 1 2 226.323 3.214 10 10 BGCELO CC(C)c1ccc(COc2ccc[nH+]c2N)cc1 ZINC000020483550 371287130 /nfs/dbraw/zinc/28/71/30/371287130.db2.gz YBFGPKSMCFOMQS-UHFFFAOYSA-N 1 2 242.322 3.366 10 10 BGCELO Cc1cc(Nc2ccc(N)cc2)nc(C(C)C)[nH+]1 ZINC000035663812 178191411 /nfs/dbraw/zinc/19/14/11/178191411.db2.gz WAOCWUAUWQGXHF-UHFFFAOYSA-N 1 2 242.326 3.234 10 10 BGCELO CC[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1O ZINC000038531454 388404927 /nfs/dbraw/zinc/40/49/27/388404927.db2.gz DDTPTCVSSGSJDU-MRVPVSSYSA-N 1 2 220.099 3.109 10 10 BGCELO ClC1=NCc2cc([NH+]3CCCCC3)ccc2N1 ZINC000039645084 368404673 /nfs/dbraw/zinc/40/46/73/368404673.db2.gz ZNQDZQUMTDKHGI-UHFFFAOYSA-N 1 2 249.745 3.006 10 10 BGCELO Cc1cccc(OCC[NH2+]c2ccc(N)cc2)c1 ZINC000041286900 179169373 /nfs/dbraw/zinc/16/93/73/179169373.db2.gz CXWRBGYKPRCXES-UHFFFAOYSA-N 1 2 242.322 3.068 10 10 BGCELO C[C@@H](Cc1ccsc1)[NH2+]c1ccc(N)cc1 ZINC000042599214 175776591 /nfs/dbraw/zinc/77/65/91/175776591.db2.gz VFJBVFBTPXAUSR-JTQLQIEISA-N 1 2 232.352 3.373 10 10 BGCELO Cc1cccc(CC[NH2+]c2ccc(N)cc2)c1 ZINC000051669275 179061783 /nfs/dbraw/zinc/06/17/83/179061783.db2.gz YBESZBGRYYUENJ-UHFFFAOYSA-N 1 2 226.323 3.232 10 10 BGCELO C[C@@H]1C[C@@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000052271164 385270650 /nfs/dbraw/zinc/27/06/50/385270650.db2.gz WCXOMFYSAVNTHK-LDWIPMOCSA-N 1 2 246.137 3.197 10 10 BGCELO C[C@H]1C[C@@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000052271166 177349650 /nfs/dbraw/zinc/34/96/50/177349650.db2.gz WCXOMFYSAVNTHK-WKEGUHRASA-N 1 2 246.137 3.197 10 10 BGCELO C[C@@H]1C[C@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000052271169 385270997 /nfs/dbraw/zinc/27/09/97/385270997.db2.gz WCXOMFYSAVNTHK-LHLIQPBNSA-N 1 2 246.137 3.197 10 10 BGCELO C[C@H]1C[C@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000052271172 177385462 /nfs/dbraw/zinc/38/54/62/177385462.db2.gz WCXOMFYSAVNTHK-QUBYGPBYSA-N 1 2 246.137 3.197 10 10 BGCELO Cc1cc[nH+]cc1NCc1ccc(N(C)C)cc1 ZINC000071412987 384166458 /nfs/dbraw/zinc/16/64/58/384166458.db2.gz JPUSMHLRCIPLAC-UHFFFAOYSA-N 1 2 241.338 3.068 10 10 BGCELO Oc1c(Cl)cc(Cl)cc1[C@@H]1CCC[NH2+]1 ZINC000072202508 384818037 /nfs/dbraw/zinc/81/80/37/384818037.db2.gz AQFSTRUCKXGBAC-VIFPVBQESA-N 1 2 232.110 3.124 10 10 BGCELO Oc1c(Cl)cc(Cl)cc1[C@H]1CCC[NH2+]1 ZINC000072202509 191004723 /nfs/dbraw/zinc/00/47/23/191004723.db2.gz AQFSTRUCKXGBAC-SECBINFHSA-N 1 2 232.110 3.124 10 10 BGCELO CCCOc1cc([N@@H+](CC)CCC)ccc1N ZINC000104245034 169315695 /nfs/dbraw/zinc/31/56/95/169315695.db2.gz VGRMHLNXZBVLPM-UHFFFAOYSA-N 1 2 236.359 3.294 10 10 BGCELO CCCOc1cc([N@H+](CC)CCC)ccc1N ZINC000104245034 169315694 /nfs/dbraw/zinc/31/56/94/169315694.db2.gz VGRMHLNXZBVLPM-UHFFFAOYSA-N 1 2 236.359 3.294 10 10 BGCELO CCC[C@@H]1C[C@H]1[NH2+]Cc1cccc(Cl)c1O ZINC000133310630 591784895 /nfs/dbraw/zinc/78/48/95/591784895.db2.gz MJZKXHYYTDPHHP-BXKDBHETSA-N 1 2 239.746 3.324 10 10 BGCELO CC[N@@H+](Cc1cccc(F)c1O)C1CCCC1 ZINC000160199421 346444339 /nfs/dbraw/zinc/44/43/39/346444339.db2.gz UWPKJQUQGJIMBW-UHFFFAOYSA-N 1 2 237.318 3.296 10 10 BGCELO CC[N@H+](Cc1cccc(F)c1O)C1CCCC1 ZINC000160199421 346444337 /nfs/dbraw/zinc/44/43/37/346444337.db2.gz UWPKJQUQGJIMBW-UHFFFAOYSA-N 1 2 237.318 3.296 10 10 BGCELO CC[N@H+](Cc1cccc(F)c1O)CC(C)C ZINC000165411106 346650825 /nfs/dbraw/zinc/65/08/25/346650825.db2.gz PHMGFSQPPBQGAK-UHFFFAOYSA-N 1 2 225.307 3.009 10 10 BGCELO CC[N@@H+](Cc1cccc(F)c1O)CC(C)C ZINC000165411106 346650824 /nfs/dbraw/zinc/65/08/24/346650824.db2.gz PHMGFSQPPBQGAK-UHFFFAOYSA-N 1 2 225.307 3.009 10 10 BGCELO CCC[N@@H+](Cc1cccc(F)c1O)C(C)C ZINC000165411361 640569424 /nfs/dbraw/zinc/56/94/24/640569424.db2.gz HXXGRVCBVUJSIH-UHFFFAOYSA-N 1 2 225.307 3.152 10 10 BGCELO CCC[N@H+](Cc1cccc(F)c1O)C(C)C ZINC000165411361 640569421 /nfs/dbraw/zinc/56/94/21/640569421.db2.gz HXXGRVCBVUJSIH-UHFFFAOYSA-N 1 2 225.307 3.152 10 10 BGCELO CCC[C@@H](C)[N@@H+](C)Cc1cccc(F)c1O ZINC000165414644 169364516 /nfs/dbraw/zinc/36/45/16/169364516.db2.gz JZEQEPCAQYLARJ-SNVBAGLBSA-N 1 2 225.307 3.152 10 10 BGCELO CCC[C@@H](C)[N@H+](C)Cc1cccc(F)c1O ZINC000165414644 169364515 /nfs/dbraw/zinc/36/45/15/169364515.db2.gz JZEQEPCAQYLARJ-SNVBAGLBSA-N 1 2 225.307 3.152 10 10 BGCELO CCC[C@H](C)[N@@H+](C)Cc1cccc(F)c1O ZINC000165414781 385119317 /nfs/dbraw/zinc/11/93/17/385119317.db2.gz JZEQEPCAQYLARJ-JTQLQIEISA-N 1 2 225.307 3.152 10 10 BGCELO CCC[C@H](C)[N@H+](C)Cc1cccc(F)c1O ZINC000165414781 385119312 /nfs/dbraw/zinc/11/93/12/385119312.db2.gz JZEQEPCAQYLARJ-JTQLQIEISA-N 1 2 225.307 3.152 10 10 BGCELO CCC(C)(C)[N@@H+](C)Cc1cccc(F)c1O ZINC000165418319 168285919 /nfs/dbraw/zinc/28/59/19/168285919.db2.gz QOIIYBDFLUJQNN-UHFFFAOYSA-N 1 2 225.307 3.152 10 10 BGCELO CCC(C)(C)[N@H+](C)Cc1cccc(F)c1O ZINC000165418319 168285916 /nfs/dbraw/zinc/28/59/16/168285916.db2.gz QOIIYBDFLUJQNN-UHFFFAOYSA-N 1 2 225.307 3.152 10 10 BGCELO COc1ccc([N@@H+](C)C2CCCCC2)c(N)c1 ZINC000213354469 175136656 /nfs/dbraw/zinc/13/66/56/175136656.db2.gz QLFTUZDTUPZIDT-UHFFFAOYSA-N 1 2 234.343 3.046 10 10 BGCELO COc1ccc([N@H+](C)C2CCCCC2)c(N)c1 ZINC000213354469 175136654 /nfs/dbraw/zinc/13/66/54/175136654.db2.gz QLFTUZDTUPZIDT-UHFFFAOYSA-N 1 2 234.343 3.046 10 10 BGCELO CCC[C@@H]([NH3+])c1ccc(Cl)c(Cl)c1O ZINC000238235283 360736301 /nfs/dbraw/zinc/73/63/01/360736301.db2.gz ZFAZZKIPUUYOHQ-MRVPVSSYSA-N 1 2 234.126 3.499 10 10 BGCELO CCC[C@H]([NH3+])c1ccc(Cl)c(Cl)c1O ZINC000238246788 344997671 /nfs/dbraw/zinc/99/76/71/344997671.db2.gz ZFAZZKIPUUYOHQ-QMMMGPOBSA-N 1 2 234.126 3.499 10 10 BGCELO Cc1ccc(Oc2ccc(N)cc2)c(C)[nH+]1 ZINC000238492255 361128954 /nfs/dbraw/zinc/12/89/54/361128954.db2.gz GUORGPOXIBXQLK-UHFFFAOYSA-N 1 2 214.268 3.073 10 10 BGCELO Oc1c(Cl)c(Cl)ccc1[C@@H]1CCC[NH2+]1 ZINC000238718870 345116812 /nfs/dbraw/zinc/11/68/12/345116812.db2.gz ICWQYSPTARVUSB-QMMMGPOBSA-N 1 2 232.110 3.124 10 10 BGCELO Oc1c(Cl)c(Cl)ccc1[C@H]1CCC[NH2+]1 ZINC000238718893 345116648 /nfs/dbraw/zinc/11/66/48/345116648.db2.gz ICWQYSPTARVUSB-MRVPVSSYSA-N 1 2 232.110 3.124 10 10 BGCELO CCC[N@H+](Cc1cccc(F)c1O)CC(F)F ZINC000272285961 169175176 /nfs/dbraw/zinc/17/51/76/169175176.db2.gz NIUNIKCZRPJRJM-UHFFFAOYSA-N 1 2 247.260 3.008 10 10 BGCELO CCC[N@@H+](Cc1cccc(F)c1O)CC(F)F ZINC000272285961 169175173 /nfs/dbraw/zinc/17/51/73/169175173.db2.gz NIUNIKCZRPJRJM-UHFFFAOYSA-N 1 2 247.260 3.008 10 10 BGCELO CC(C)[N@H+](Cc1cccc(F)c1O)CC(F)F ZINC000272458394 187399804 /nfs/dbraw/zinc/39/98/04/187399804.db2.gz QKKUBCYHHFBAFP-UHFFFAOYSA-N 1 2 247.260 3.007 10 10 BGCELO CC(C)[N@@H+](Cc1cccc(F)c1O)CC(F)F ZINC000272458394 187399802 /nfs/dbraw/zinc/39/98/02/187399802.db2.gz QKKUBCYHHFBAFP-UHFFFAOYSA-N 1 2 247.260 3.007 10 10 BGCELO CC[C@H]([NH2+][C@@H]1C[C@H]1C)c1cccc(Cl)c1O ZINC000287801194 387512588 /nfs/dbraw/zinc/51/25/88/387512588.db2.gz UDJNGVXNIBDDAT-JFUSQASVSA-N 1 2 239.746 3.495 10 10 BGCELO CC[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cccc(Cl)c1O ZINC000287801198 387511090 /nfs/dbraw/zinc/51/10/90/387511090.db2.gz UDJNGVXNIBDDAT-KPXOXKRLSA-N 1 2 239.746 3.495 10 10 BGCELO CC[C@H]([NH2+][C@H]1C[C@@H]1C)c1cccc(Cl)c1O ZINC000287801202 387512932 /nfs/dbraw/zinc/51/29/32/387512932.db2.gz UDJNGVXNIBDDAT-UWJYBYFXSA-N 1 2 239.746 3.495 10 10 BGCELO CC[C@H]([NH2+][C@H]1C[C@H]1C)c1cccc(Cl)c1O ZINC000287801207 387511059 /nfs/dbraw/zinc/51/10/59/387511059.db2.gz UDJNGVXNIBDDAT-ZHAHWJHGSA-N 1 2 239.746 3.495 10 10 BGCELO CC[C@@H]([NH2+]C)c1cc(Cl)cc(Cl)c1O ZINC000306165954 358975012 /nfs/dbraw/zinc/97/50/12/358975012.db2.gz IRVWBJLNUQIWLU-SECBINFHSA-N 1 2 234.126 3.370 10 10 BGCELO CC[C@H]([NH2+]C)c1cc(Cl)cc(Cl)c1O ZINC000306165957 358975287 /nfs/dbraw/zinc/97/52/87/358975287.db2.gz IRVWBJLNUQIWLU-VIFPVBQESA-N 1 2 234.126 3.370 10 10 BGCELO CC(C)C[C@@H]([NH3+])c1cccc(Cl)c1O ZINC000306879472 351271364 /nfs/dbraw/zinc/27/13/64/351271364.db2.gz GINQLHAZHKKZET-SNVBAGLBSA-N 1 2 213.708 3.092 10 10 BGCELO CC(C)C[C@H]([NH3+])c1cccc(Cl)c1O ZINC000307006909 351415556 /nfs/dbraw/zinc/41/55/56/351415556.db2.gz GINQLHAZHKKZET-JTQLQIEISA-N 1 2 213.708 3.092 10 10 BGCELO CC[N@@H+](Cc1cccc(F)c1O)CC(C)(C)C ZINC000310333825 632725069 /nfs/dbraw/zinc/72/50/69/632725069.db2.gz CFUUAJAFIPZGNU-UHFFFAOYSA-N 1 2 239.334 3.399 10 10 BGCELO CC[N@H+](Cc1cccc(F)c1O)CC(C)(C)C ZINC000310333825 632725067 /nfs/dbraw/zinc/72/50/67/632725067.db2.gz CFUUAJAFIPZGNU-UHFFFAOYSA-N 1 2 239.334 3.399 10 10 BGCELO [NH3+][C@@H](CCF)c1cc(Cl)cc(Cl)c1O ZINC000575438499 387129699 /nfs/dbraw/zinc/12/96/99/387129699.db2.gz LKNGASZIENXSEM-QMMMGPOBSA-N 1 2 238.089 3.058 10 10 BGCELO [NH3+][C@H](CCF)c1cc(Cl)cc(Cl)c1O ZINC000575438787 387118985 /nfs/dbraw/zinc/11/89/85/387118985.db2.gz LKNGASZIENXSEM-MRVPVSSYSA-N 1 2 238.089 3.058 10 10 BGCELO CN(C)c1ccc(/C=C/C2=[NH+]CCCS2)cc1 ZINC000584636064 358320642 /nfs/dbraw/zinc/32/06/42/358320642.db2.gz NSYXBFWVYTYFPV-RMKNXTFCSA-N 1 2 246.379 3.301 10 10 BGCELO CC[N@@H+](Cc1cccc(F)c1O)[C@H](C)C(C)C ZINC000706644874 712150515 /nfs/dbraw/zinc/15/05/15/712150515.db2.gz HHLRSWWYZZMAGA-LLVKDONJSA-N 1 2 239.334 3.398 10 10 BGCELO CC[N@H+](Cc1cccc(F)c1O)[C@H](C)C(C)C ZINC000706644874 712150514 /nfs/dbraw/zinc/15/05/14/712150514.db2.gz HHLRSWWYZZMAGA-LLVKDONJSA-N 1 2 239.334 3.398 10 10 BGCELO CC[N@@H+](Cc1cccc(F)c1O)[C@@H](C)C(C)C ZINC000706644939 712150527 /nfs/dbraw/zinc/15/05/27/712150527.db2.gz HHLRSWWYZZMAGA-NSHDSACASA-N 1 2 239.334 3.398 10 10 BGCELO CC[N@H+](Cc1cccc(F)c1O)[C@@H](C)C(C)C ZINC000706644939 712150526 /nfs/dbraw/zinc/15/05/26/712150526.db2.gz HHLRSWWYZZMAGA-NSHDSACASA-N 1 2 239.334 3.398 10 10 BGCELO C[N@@H+](Cc1cccc(F)c1O)C1(C)CCCC1 ZINC000720372233 712836601 /nfs/dbraw/zinc/83/66/01/712836601.db2.gz JABUFLQIBBXWRU-UHFFFAOYSA-N 1 2 237.318 3.296 10 10 BGCELO C[N@H+](Cc1cccc(F)c1O)C1(C)CCCC1 ZINC000720372233 712836600 /nfs/dbraw/zinc/83/66/00/712836600.db2.gz JABUFLQIBBXWRU-UHFFFAOYSA-N 1 2 237.318 3.296 10 10 BGCELO