smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]ccn1-c1cncc(N[C@@H]2CCO[C@H](C3CC3)C2)n1 ZINC000160335988 366997039 /nfs/dbraw/zinc/99/70/39/366997039.db2.gz UOSSUPJUNMUOQO-KGLIPLIRSA-N 1 1 299.378 2.340 10 70 CEIEMO CC(C)OCCC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160599699 519762586 /nfs/dbraw/zinc/76/25/86/519762586.db2.gz MWQUROVMKGXWNC-CABCVRRESA-N 1 1 255.402 2.429 10 70 CEIEMO CCOC(=O)CCCC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160946809 520635497 /nfs/dbraw/zinc/63/54/97/520635497.db2.gz ULTGLICQFBWZFM-GDBMZVCRSA-N 1 1 283.412 2.347 10 70 CEIEMO CCn1cnnc1[C@H]1CCC[N@@H+](C[C@@H]2CCCCO2)C1 ZINC000161329599 523604701 /nfs/dbraw/zinc/60/47/01/523604701.db2.gz FWRTVKGLTGLPDS-KBPBESRZSA-N 1 1 278.400 2.047 10 70 CEIEMO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@@H+](C[C@](C)(O)CC)C1 ZINC000160744498 367031540 /nfs/dbraw/zinc/03/15/40/367031540.db2.gz CTYFEQZZGDHLCZ-SQWLQELKSA-N 1 1 284.444 2.164 10 70 CEIEMO CCCC[C@H](C(=O)OC)[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160629536 395061866 /nfs/dbraw/zinc/06/18/66/395061866.db2.gz STCMRKQKORCGNP-IIAWOOMASA-N 1 1 283.412 2.345 10 70 CEIEMO CC[N@H+]1CCC[C@@H](Nc2nnc(C(F)(F)F)s2)C1 ZINC000160162589 270238393 /nfs/dbraw/zinc/23/83/93/270238393.db2.gz YLRNFGHUXHHWON-SSDOTTSWSA-N 1 1 280.319 2.453 10 70 CEIEMO COC(=O)c1coc(C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c1 ZINC000160628861 534315696 /nfs/dbraw/zinc/31/56/96/534315696.db2.gz YGAGCKAVEJQWTQ-CZUORRHYSA-N 1 1 293.363 2.193 10 70 CEIEMO CC[C@](C)(O)C[N@@H+](C)CCN(C)c1ccccc1 ZINC000161017222 367049799 /nfs/dbraw/zinc/04/97/99/367049799.db2.gz YTWYBMTZDMYTNY-HNNXBMFYSA-N 1 1 250.386 2.216 10 70 CEIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000161262934 367073510 /nfs/dbraw/zinc/07/35/10/367073510.db2.gz GMILJRIAETZUMQ-CQSZACIVSA-N 1 1 271.368 2.073 10 70 CEIEMO CCn1cnnc1[C@H]1CCC[N@@H+](Cc2c(C)noc2C)C1 ZINC000161313679 523604801 /nfs/dbraw/zinc/60/48/01/523604801.db2.gz GNBCEZIDULSRAL-ZDUSSCGKSA-N 1 1 289.383 2.282 10 70 CEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)Nc1cccnc1 ZINC000160818402 367034924 /nfs/dbraw/zinc/03/49/24/367034924.db2.gz OTVZCDHTHLSGKY-CQSZACIVSA-N 1 1 276.384 2.324 10 70 CEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)C1CCOCC1 ZINC000161480068 367090275 /nfs/dbraw/zinc/09/02/75/367090275.db2.gz LTJQLROXFDLCSR-GOEBONIOSA-N 1 1 296.455 2.286 10 70 CEIEMO OCC[C@H]1CC[N@H+](Cc2ccc(Br)o2)C1 ZINC000159772324 162313176 /nfs/dbraw/zinc/31/31/76/162313176.db2.gz UOJKQNFNRYJRIT-SECBINFHSA-N 1 1 274.158 2.246 10 70 CEIEMO OCC[C@H]1CC[N@@H+](Cc2ccc(Br)o2)C1 ZINC000159772324 162313179 /nfs/dbraw/zinc/31/31/79/162313179.db2.gz UOJKQNFNRYJRIT-SECBINFHSA-N 1 1 274.158 2.246 10 70 CEIEMO CC[N@@H+](Cc1ccc(C(=O)N(C)C)cc1)C[C@](C)(O)CC ZINC000160890383 367040465 /nfs/dbraw/zinc/04/04/65/367040465.db2.gz XWTZBBZWHLVKHN-QGZVFWFLSA-N 1 1 292.423 2.371 10 70 CEIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2cc3ccccn3c2)[C@@H](C)C1 ZINC000161316864 367076853 /nfs/dbraw/zinc/07/68/53/367076853.db2.gz RLGYMIJNHVDNRM-BBRMVZONSA-N 1 1 285.391 2.398 10 70 CEIEMO CC[C@@](C)(O)C[N@@H+](C)CCN(C)c1ccccc1 ZINC000161017309 395062774 /nfs/dbraw/zinc/06/27/74/395062774.db2.gz YTWYBMTZDMYTNY-OAHLLOKOSA-N 1 1 250.386 2.216 10 70 CEIEMO CCn1cnnc1[C@H]1CCC[N@H+](Cc2nc(C)c(C)o2)C1 ZINC000161351297 523608145 /nfs/dbraw/zinc/60/81/45/523608145.db2.gz OQHUUHZTYIBGFN-ZDUSSCGKSA-N 1 1 289.383 2.282 10 70 CEIEMO CCn1cnnc1[C@H]1CCC[N@@H+](Cc2nc(C)c(C)o2)C1 ZINC000161351297 523608157 /nfs/dbraw/zinc/60/81/57/523608157.db2.gz OQHUUHZTYIBGFN-ZDUSSCGKSA-N 1 1 289.383 2.282 10 70 CEIEMO Cc1cc(C(=O)C[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c(C)[nH]1 ZINC000160544745 526208073 /nfs/dbraw/zinc/20/80/73/526208073.db2.gz PHCFHOOCIFIYPU-RHSMWYFYSA-N 1 1 290.407 2.441 10 70 CEIEMO Cc1cc(C(=O)C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c(C)[nH]1 ZINC000160544745 526208080 /nfs/dbraw/zinc/20/80/80/526208080.db2.gz PHCFHOOCIFIYPU-RHSMWYFYSA-N 1 1 290.407 2.441 10 70 CEIEMO CC[C@@H]1CN(C(=O)C(C)(CC)CC)CC[N@H+]1C[C@@H](C)O ZINC000159438754 540406948 /nfs/dbraw/zinc/40/69/48/540406948.db2.gz GPAIOPNAKSNBKW-ZIAGYGMSSA-N 1 1 284.444 2.116 10 70 CEIEMO CCc1ncnc(N2C[C@@H]3CCC[N@@H+]3C[C@@H]2CC)c1F ZINC000160365772 366999316 /nfs/dbraw/zinc/99/93/16/366999316.db2.gz JGSDUNHDRPVVHA-RYUDHWBXSA-N 1 1 278.375 2.241 10 70 CEIEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)N1CCCCCC1 ZINC000160680636 367026718 /nfs/dbraw/zinc/02/67/18/367026718.db2.gz KFHHINFVFZAGRY-UONOGXRCSA-N 1 1 265.401 2.151 10 70 CEIEMO O=C(N1CC[N@H+]2CCCC[C@H]2C1)N1CCCCCC1 ZINC000160678048 367026849 /nfs/dbraw/zinc/02/68/49/367026849.db2.gz JZWGSIVYWUZFQH-AWEZNQCLSA-N 1 1 265.401 2.153 10 70 CEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000160400254 519722802 /nfs/dbraw/zinc/72/28/02/519722802.db2.gz DMLIEFFYNCBQFD-KFWWJZLASA-N 1 1 264.413 2.269 10 70 CEIEMO CC[C@H]1CN(C(=O)C(C)(CC)CC)CC[N@H+]1C[C@@H](C)O ZINC000159438878 539277970 /nfs/dbraw/zinc/27/79/70/539277970.db2.gz GPAIOPNAKSNBKW-KGLIPLIRSA-N 1 1 284.444 2.116 10 70 CEIEMO CC(C)CCS(=O)(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160293868 395061134 /nfs/dbraw/zinc/06/11/34/395061134.db2.gz LYDXXIJSNRXFBY-CQSZACIVSA-N 1 1 290.473 2.072 10 70 CEIEMO CCCC(O)(CCC)CC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000159706942 162311667 /nfs/dbraw/zinc/31/16/67/162311667.db2.gz XUZADLJRUMKXHK-OAHLLOKOSA-N 1 1 296.455 2.405 10 70 CEIEMO CC[C@@H]1COCCN1CC[N@@H+](C)Cc1ccc(F)cc1 ZINC000159713501 162313450 /nfs/dbraw/zinc/31/34/50/162313450.db2.gz HLAVVQPDZDFFHR-MRXNPFEDSA-N 1 1 280.387 2.368 10 70 CEIEMO CCCCOC(=O)CC[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000160654912 520703339 /nfs/dbraw/zinc/70/33/39/520703339.db2.gz JTUXAWPLRPNWPJ-UHFFFAOYSA-N 1 1 279.384 2.323 10 70 CEIEMO CN(CC[N@@H+](C)C[C@@H]1CCC[C@@H]1O)Cc1ccc(F)cc1 ZINC000161031809 522812968 /nfs/dbraw/zinc/81/29/68/522812968.db2.gz MQDDBDYPOOHJJC-RDJZCZTQSA-N 1 1 294.414 2.350 10 70 CEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CC1CCOCC1 ZINC000160594133 367021222 /nfs/dbraw/zinc/02/12/22/367021222.db2.gz DLEVLCCXCIOYMH-OAHLLOKOSA-N 1 1 282.428 2.040 10 70 CEIEMO CCC[C@H](C)NC(=O)[C@H]1CCC[N@@H+](C[C@](C)(O)CC)C1 ZINC000160744772 276040958 /nfs/dbraw/zinc/04/09/58/276040958.db2.gz CTYFEQZZGDHLCZ-OFQRWUPVSA-N 1 1 284.444 2.164 10 70 CEIEMO CCn1cnnc1[C@@H]1CCC[N@H+](Cc2nc(C)c(C)o2)C1 ZINC000161351140 523599222 /nfs/dbraw/zinc/59/92/22/523599222.db2.gz OQHUUHZTYIBGFN-CYBMUJFWSA-N 1 1 289.383 2.282 10 70 CEIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2nc(C)c(C)o2)C1 ZINC000161351140 523599226 /nfs/dbraw/zinc/59/92/26/523599226.db2.gz OQHUUHZTYIBGFN-CYBMUJFWSA-N 1 1 289.383 2.282 10 70 CEIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](C[C@@H]2CCCCO2)C1 ZINC000161329493 523601863 /nfs/dbraw/zinc/60/18/63/523601863.db2.gz FWRTVKGLTGLPDS-KGLIPLIRSA-N 1 1 278.400 2.047 10 70 CEIEMO CCN(C[C@H]1CC[N@@H+](C[C@](C)(O)CC)C1)CC(F)(F)F ZINC000161397626 528752929 /nfs/dbraw/zinc/75/29/29/528752929.db2.gz IQHHFANJQQYFGR-CHWSQXEVSA-N 1 1 296.377 2.354 10 70 CEIEMO CCn1cc(C2CC[NH+](Cc3nccn3C)CC2)cn1 ZINC000160899343 232252824 /nfs/dbraw/zinc/25/28/24/232252824.db2.gz OCEIQZHESXGKTP-UHFFFAOYSA-N 1 1 273.384 2.016 10 70 CEIEMO C[C@@H]1C[N@@H+](Cc2ccc3ccccc3n2)CC[C@@H]1O ZINC000159439368 366913516 /nfs/dbraw/zinc/91/35/16/366913516.db2.gz GQGXIPRZHNEQHE-WBMJQRKESA-N 1 1 256.349 2.438 10 70 CEIEMO CC[N@@H+](CC(=O)Nc1ccccc1OC)C[C@](C)(O)CC ZINC000160397384 527930261 /nfs/dbraw/zinc/93/02/61/527930261.db2.gz WYSGPBQXTMSRDT-MRXNPFEDSA-N 1 1 294.395 2.117 10 70 CEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)COc1ccccc1 ZINC000160574114 367018729 /nfs/dbraw/zinc/01/87/29/367018729.db2.gz VZGKEFMHWUBGCG-OAHLLOKOSA-N 1 1 290.407 2.302 10 70 CEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@H](C)C1CCOCC1 ZINC000161480197 367090643 /nfs/dbraw/zinc/09/06/43/367090643.db2.gz LTJQLROXFDLCSR-GDBMZVCRSA-N 1 1 296.455 2.286 10 70 CEIEMO CCC(CC)CNC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000160569023 521528275 /nfs/dbraw/zinc/52/82/75/521528275.db2.gz UVNFQNZDVIHLEF-CQSZACIVSA-N 1 1 267.417 2.302 10 70 CEIEMO Cc1cccc(NC[C@H]2CC[N@@H+](C[C@@H]3CCCO3)C2)n1 ZINC000160911651 524683075 /nfs/dbraw/zinc/68/30/75/524683075.db2.gz UGVCHBKMMBQRIE-CABCVRRESA-N 1 1 275.396 2.303 10 70 CEIEMO O=C(CC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1)NC1CCCC1 ZINC000161040871 526495289 /nfs/dbraw/zinc/49/52/89/526495289.db2.gz HMZLXQPUWUHTQH-PBHICJAKSA-N 1 1 294.439 2.062 10 70 CEIEMO CCc1ncnc(N2C[C@H]3CCC[N@@H+]3C[C@@H]2CC)c1F ZINC000160365907 366999693 /nfs/dbraw/zinc/99/96/93/366999693.db2.gz JGSDUNHDRPVVHA-NWDGAFQWSA-N 1 1 278.375 2.241 10 70 CEIEMO COCC[N@@H+]1CCN(C(=O)C2CCC(C)(C)CC2)C[C@H]1C ZINC000160498923 367010804 /nfs/dbraw/zinc/01/08/04/367010804.db2.gz WIWKISXJRKTHEO-CQSZACIVSA-N 1 1 296.455 2.382 10 70 CEIEMO COCC[N@H+]1CCN(C(=O)C2CCC(C)(C)CC2)C[C@H]1C ZINC000160498923 367010809 /nfs/dbraw/zinc/01/08/09/367010809.db2.gz WIWKISXJRKTHEO-CQSZACIVSA-N 1 1 296.455 2.382 10 70 CEIEMO CC(=O)c1ccc(C(=O)N[C@H]2C[N@@H+](C(C)C)C[C@H]2C)cc1 ZINC000161167425 367064503 /nfs/dbraw/zinc/06/45/03/367064503.db2.gz GCWLPEUSCCXNBU-WBMJQRKESA-N 1 1 288.391 2.348 10 70 CEIEMO CC(=O)c1ccccc1C(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161235703 367069938 /nfs/dbraw/zinc/06/99/38/367069938.db2.gz DYNXPXYMIJWEKV-LRDDRELGSA-N 1 1 288.391 2.348 10 70 CEIEMO OCC[C@@H]1CC[N@H+](Cc2ccc(Br)o2)C1 ZINC000159772458 162312904 /nfs/dbraw/zinc/31/29/04/162312904.db2.gz UOJKQNFNRYJRIT-VIFPVBQESA-N 1 1 274.158 2.246 10 70 CEIEMO OCC[C@@H]1CC[N@@H+](Cc2ccc(Br)o2)C1 ZINC000159772458 162312908 /nfs/dbraw/zinc/31/29/08/162312908.db2.gz UOJKQNFNRYJRIT-VIFPVBQESA-N 1 1 274.158 2.246 10 70 CEIEMO CCC(CC)CNC(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000160550447 521529994 /nfs/dbraw/zinc/52/99/94/521529994.db2.gz MYNYLEBGZFBEIV-JSGCOSHPSA-N 1 1 267.417 2.301 10 70 CEIEMO CCc1nnc(C[N@H+](CCc2nccs2)C(C)C)n1C ZINC000159744900 232248100 /nfs/dbraw/zinc/24/81/00/232248100.db2.gz WEPUXLNOLUOEKT-UHFFFAOYSA-N 1 1 293.440 2.287 10 70 CEIEMO CCc1nnc(C[N@@H+](CCc2nccs2)C(C)C)n1C ZINC000159744900 232248103 /nfs/dbraw/zinc/24/81/03/232248103.db2.gz WEPUXLNOLUOEKT-UHFFFAOYSA-N 1 1 293.440 2.287 10 70 CEIEMO Cc1cc(C[N@@H+]2C[C@H](N(C)C)[C@@H](C)C2)cc(C)c1O ZINC000217749564 539905640 /nfs/dbraw/zinc/90/56/40/539905640.db2.gz WWDXXOAGLXFMIQ-ZFWWWQNUSA-N 1 1 262.397 2.391 10 70 CEIEMO Cc1cc(C[N@H+]2C[C@H](N(C)C)[C@@H](C)C2)cc(C)c1O ZINC000217749564 539905645 /nfs/dbraw/zinc/90/56/45/539905645.db2.gz WWDXXOAGLXFMIQ-ZFWWWQNUSA-N 1 1 262.397 2.391 10 70 CEIEMO O[C@H](C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1)c1ccc(F)cc1 ZINC000160875556 367040149 /nfs/dbraw/zinc/04/01/49/367040149.db2.gz ZHAJLSZUUJEVGX-DJIMGWMZSA-N 1 1 293.382 2.486 10 70 CEIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)/C=C/c2cncc(F)c2)C1 ZINC000161212425 367068990 /nfs/dbraw/zinc/06/89/90/367068990.db2.gz LHNYDYCBSOXYCB-WNTXTPNSSA-N 1 1 291.370 2.079 10 70 CEIEMO CCC[C@H](NC(=O)C[N@@H+](CC)C1CC1)C(=O)OC(C)(C)C ZINC000161487077 521125475 /nfs/dbraw/zinc/12/54/75/521125475.db2.gz MAUOOKHDMIUAKH-ZDUSSCGKSA-N 1 1 298.427 2.097 10 70 CEIEMO CCCCS(=O)(=O)N[C@H](C[NH+](C)C)c1ccccc1 ZINC000159739055 162313327 /nfs/dbraw/zinc/31/33/27/162313327.db2.gz IEJJDYMEUSVMTK-CQSZACIVSA-N 1 1 284.425 2.009 10 70 CEIEMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)N1CCC(C)CC1 ZINC000160669669 279297733 /nfs/dbraw/zinc/29/77/33/279297733.db2.gz OZAGTVZNOGMPOZ-CQSZACIVSA-N 1 1 267.417 2.254 10 70 CEIEMO c1cnn(CC2CCN(CCC[NH+]3CCCCC3)CC2)c1 ZINC000160972298 526552676 /nfs/dbraw/zinc/55/26/76/526552676.db2.gz VDZVXYKEPXUTHS-UHFFFAOYSA-N 1 1 290.455 2.471 10 70 CEIEMO c1cnn(CC2CC[NH+](CCCN3CCCCC3)CC2)c1 ZINC000160972298 526552683 /nfs/dbraw/zinc/55/26/83/526552683.db2.gz VDZVXYKEPXUTHS-UHFFFAOYSA-N 1 1 290.455 2.471 10 70 CEIEMO COC(=O)c1ccc(N[C@H]2C[N@H+](C(C)C)C[C@@H]2C)nc1C ZINC000160466340 367007802 /nfs/dbraw/zinc/00/78/02/367007802.db2.gz VQZVTBKBAPIMPD-FZMZJTMJSA-N 1 1 291.395 2.317 10 70 CEIEMO CC[C@@](C)(O)C[N@@H+](C)Cc1ccc([S@](C)=O)cc1 ZINC000161434242 367086298 /nfs/dbraw/zinc/08/62/98/367086298.db2.gz VJJVFUCZDUCFNS-RDTXWAMCSA-N 1 1 269.410 2.017 10 70 CEIEMO CCC[C@H](C(=O)OCC)[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160944193 276039300 /nfs/dbraw/zinc/03/93/00/276039300.db2.gz YZFWYUMNJCSVHM-IIAWOOMASA-N 1 1 283.412 2.345 10 70 CEIEMO CN(CC[N@H+]1CCC[C@@H]1C(C)(C)O)Cc1ccc(F)cc1 ZINC000160921001 522833059 /nfs/dbraw/zinc/83/30/59/522833059.db2.gz VGCFETOQIXHWCO-MRXNPFEDSA-N 1 1 294.414 2.493 10 70 CEIEMO CCc1cc(N2CC[C@]3(O)CCCC[C@@H]3C2)nc(C)[nH+]1 ZINC000160727404 367029507 /nfs/dbraw/zinc/02/95/07/367029507.db2.gz ZZSYAXMGWGHECW-CZUORRHYSA-N 1 1 275.396 2.479 10 70 CEIEMO C[C@H](O)C[C@H]1CCC[N@H+]1CCN(C)Cc1ccc(F)cc1 ZINC000160999659 290151387 /nfs/dbraw/zinc/15/13/87/290151387.db2.gz FNGFNKPZQQXLSA-WMLDXEAASA-N 1 1 294.414 2.493 10 70 CEIEMO CN(CC[N@H+]1CCC[C@H]1C(C)(C)O)Cc1ccc(F)cc1 ZINC000160920882 522833363 /nfs/dbraw/zinc/83/33/63/522833363.db2.gz VGCFETOQIXHWCO-INIZCTEOSA-N 1 1 294.414 2.493 10 70 CEIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2c(C)noc2C)C1 ZINC000161313553 523601559 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