smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Oc1cccnc1)C(=O)N=c1ccc(=O)[nH][nH]1 ZINC000362171368 138049870 /nfs/dbraw/zinc/04/98/70/138049870.db2.gz JUWZJRGXQVDAQU-QMMMGPOBSA-N -2 2 260.253 0.405 20 0 CCADLL C[C@@H](NC(=O)c1c[n-]ncc1=O)C1=NN(C)CC1=O ZINC001304550636 908171570 /nfs/dbraw/zinc/17/15/70/908171570.db2.gz DBTRVCIQIVAIEH-ZCFIWIBFSA-N -2 2 263.257 0.112 20 0 CCADLL COC[C@@H](NC(=O)c1ccc(O)cc1F)c1nn[nH]n1 ZINC001362912833 928646204 /nfs/dbraw/zinc/64/62/04/928646204.db2.gz ZQAXSKMVHFBFJG-SECBINFHSA-N -2 2 281.247 0.162 20 0 CCADLL COC1([C@@H](C(=O)[O-])[N@@H+]2Cc3nc(C)[nH]c(=O)c3C2)CCC1 ZINC001599082259 997024914 /nfs/dbraw/zinc/02/49/14/997024914.db2.gz BEKMAPJCSYDMSG-LLVKDONJSA-N -2 2 293.323 0.829 20 0 CCADLL Cc1[nH][nH]c(=O)c1CCNc1nc(C(F)(F)F)ns1 ZINC000557569195 291036414 /nfs/dbraw/zinc/03/64/14/291036414.db2.gz MMJNIRHBIXVDDF-YFKPBYRVSA-N -2 2 293.274 0.903 20 0 CCADLL CC1(c2nc(=NC(=O)c3nc[nH]n3)s[nH]2)CC1 ZINC000529697632 390852694 /nfs/dbraw/zinc/85/26/94/390852694.db2.gz IPQOEHCVBLXXJQ-UHFFFAOYSA-N -2 2 250.287 0.382 20 0 CCADLL CCc1cc(=O)[nH]c(C[N@@H+](C)[C@H]2CCN(C(=O)[O-])C2)n1 ZINC000827571046 615659173 /nfs/dbraw/zinc/65/91/73/615659173.db2.gz VPRZRNNEQURKBE-JTQLQIEISA-N -2 2 280.328 0.929 20 0 CCADLL O=c1nc2c(=O)[nH]c(=O)[nH]c2c(O[C@@H]2CCOC[C@H]2F)[nH]1 ZINC001226885383 805290404 /nfs/dbraw/zinc/29/04/04/805290404.db2.gz GBYLNLFHPOJNII-RFZPGFLSSA-N -2 2 298.230 0.042 20 0 CCADLL Cn1cnc2cc(C(=O)N=c3ccc(=O)[nH][nH]3)ccc21 ZINC000362172084 138049833 /nfs/dbraw/zinc/04/98/33/138049833.db2.gz QECGYPRQDJLEOC-UHFFFAOYSA-N -2 2 269.264 0.743 20 0 CCADLL Cn1cnc(=NC(=O)c2cc(-c3ccco3)[nH]n2)[nH]1 ZINC000356450669 144003959 /nfs/dbraw/zinc/00/39/59/144003959.db2.gz FPKBINWGFPIQDW-UHFFFAOYSA-N -2 2 258.241 0.472 20 0 CCADLL Cn1cnc(=NC(=O)c2cc(-c3ccco3)n[nH]2)[nH]1 ZINC000356450669 144003960 /nfs/dbraw/zinc/00/39/60/144003960.db2.gz FPKBINWGFPIQDW-UHFFFAOYSA-N -2 2 258.241 0.472 20 0 CCADLL C[NH+]1CCO[C@H](COCCCC[P@@](=O)([O-])O)C1 ZINC001225019022 805098746 /nfs/dbraw/zinc/09/87/46/805098746.db2.gz OXXAVVHAXQWNEI-JTQLQIEISA-N -2 2 267.262 0.292 20 0 CCADLL C[C@@H](SCc1nn[nH]n1)[C@@H](C)SCc1nn[nH]n1 ZINC000276611889 389518078 /nfs/dbraw/zinc/51/80/78/389518078.db2.gz ROBPETLZZKHVKL-PHDIDXHHSA-N -2 2 286.390 0.656 20 0 CCADLL Cc1ccc(O)c(C[N@H+]2CCN3C(=O)NC(=O)[C@H]3C2)n1 ZINC000329550160 202381365 /nfs/dbraw/zinc/38/13/65/202381365.db2.gz FLCSXULBAJJFIW-SNVBAGLBSA-N -2 2 276.296 0.672 20 0 CCADLL O=C(CNC(=O)c1ccc(O)cc1)NOCC(F)(F)F ZINC000768291019 581914633 /nfs/dbraw/zinc/91/46/33/581914633.db2.gz CMKRXZASHKWFPZ-UHFFFAOYSA-N -2 2 292.213 0.732 20 0 CCADLL O=P([O-])([O-])OCCNc1ccc([P@](=O)([O-])O)cc1 ZINC001168595283 897731853 /nfs/dbraw/zinc/73/18/53/897731853.db2.gz IIGACHBOGNLORP-UHFFFAOYSA-N -3 2 297.140 0.011 20 0 CCADLL O=P([O-])([O-])OCCNc1ccc([P@@](=O)([O-])O)cc1 ZINC001168595283 897731858 /nfs/dbraw/zinc/73/18/58/897731858.db2.gz IIGACHBOGNLORP-UHFFFAOYSA-N -3 2 297.140 0.011 20 0 CCADLL C[C@H](NC(=O)c1c[n-]ncc1=O)C1=NN(C)CC1=O ZINC001304550631 908173260 /nfs/dbraw/zinc/17/32/60/908173260.db2.gz DBTRVCIQIVAIEH-LURJTMIESA-N -2 2 263.257 0.112 20 0 CCADLL C[C@@H](SCc1nn[nH]n1)[C@H](C)SCc1nn[nH]n1 ZINC000276611887 389518108 /nfs/dbraw/zinc/51/81/08/389518108.db2.gz ROBPETLZZKHVKL-OLQVQODUSA-N -2 2 286.390 0.656 20 0 CCADLL CCC[C@@H](NC(=O)c1cncc(O)c1)c1nn[nH]n1 ZINC000285315788 196248347 /nfs/dbraw/zinc/24/83/47/196248347.db2.gz PQZGZWNVOKVVKG-SECBINFHSA-N -2 2 262.273 0.572 20 0 CCADLL CCc1cc(=O)[nH]c(C[N@@H+]2CCC[C@H]2CNC(=O)[O-])n1 ZINC000827570446 615659039 /nfs/dbraw/zinc/65/90/39/615659039.db2.gz SJTNXCBZXLDSHF-JTQLQIEISA-N -2 2 280.328 0.977 20 0 CCADLL O=C(NCc1nn[nH]n1)c1cc2cccc(O)c2cc1O ZINC001149653799 800288859 /nfs/dbraw/zinc/28/88/59/800288859.db2.gz RKIQGUNJLCOFNG-UHFFFAOYSA-N -2 2 285.263 0.694 20 0 CCADLL Cn1cc([C@@H]2C[C@H]2C(=O)N=c2ccc(=O)[nH][nH]2)cn1 ZINC000375155094 389643706 /nfs/dbraw/zinc/64/37/06/389643706.db2.gz YOTJNJSZALRPFN-DTWKUNHWSA-N -2 2 259.269 0.080 20 0 CCADLL Cc1[nH][nH]c(=O)c1CCNc1nc(C(F)(F)F)ns1 ZINC000557569194 291036080 /nfs/dbraw/zinc/03/60/80/291036080.db2.gz MMJNIRHBIXVDDF-RXMQYKEDSA-N -2 2 293.274 0.903 20 0 CCADLL O=C(NCC1=NC(=O)CC(=O)N1)c1ncoc1C1CC1 ZINC001363155079 928926867 /nfs/dbraw/zinc/92/68/67/928926867.db2.gz XMQPHMRBRMVDFK-UHFFFAOYSA-N -2 2 276.252 0.683 20 0 CCADLL CC(C)CN(Cc1nn[nH]n1)C(=O)c1ccc(O)cn1 ZINC001363274799 929058864 /nfs/dbraw/zinc/05/88/64/929058864.db2.gz AGANYMHENOJPOK-UHFFFAOYSA-N -2 2 276.300 0.599 20 0 CCADLL CCc1cc(=O)[nH]c(C[N@@H+](C)[C@H](C)CNC(=O)[O-])n1 ZINC000827569641 615659240 /nfs/dbraw/zinc/65/92/40/615659240.db2.gz OYNXUWPJYZDYEA-MRVPVSSYSA-N -2 2 268.317 0.833 20 0 CCADLL O=C(N=c1ccc(=O)[nH][nH]1)c1cccc2c1CC(=O)CC2 ZINC000362169627 138050006 /nfs/dbraw/zinc/05/00/06/138050006.db2.gz BEDSNOBQDMJZBR-UHFFFAOYSA-N -2 2 283.287 0.914 20 0 CCADLL O=C(Nc1nn[nH]n1)C1=NN(c2ccc(F)cc2)CC1=O ZINC000176275038 351166887 /nfs/dbraw/zinc/16/68/87/351166887.db2.gz LYBIBVZBQSIXOV-UHFFFAOYSA-N -2 2 289.230 0.482 20 0 CCADLL COc1cnc(C(=O)NCC2=NC(=O)CC(=O)N2)c(F)c1 ZINC001413346956 902897160 /nfs/dbraw/zinc/89/71/60/902897160.db2.gz VFTIHCKRXJLAEY-UHFFFAOYSA-N -2 2 294.242 0.361 20 0 CCADLL Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])o1 ZINC000515853514 249145674 /nfs/dbraw/zinc/14/56/74/249145674.db2.gz FGUKTSSLKJCRJR-SECBINFHSA-N -2 2 299.308 0.285 20 0 CCADLL O=C(Nc1ncnc2n[nH]nc21)c1c(F)ccc(O)c1F ZINC001192524913 845871880 /nfs/dbraw/zinc/87/18/80/845871880.db2.gz PVRILYBFINTZIF-UHFFFAOYSA-N -2 2 292.205 0.984 20 0 CCADLL O=C(CC(F)(F)F)NCc1nc(O)cc(=O)[nH]1 ZINC000898750539 633663982 /nfs/dbraw/zinc/66/39/82/633663982.db2.gz HFSBWNOJAADQPT-UHFFFAOYSA-N -2 2 251.164 0.456 20 0 CCADLL CC(C)[N@@H+](CCC(=O)[O-])Cc1cc(=O)n2[nH]ccc2n1 ZINC000736467720 581773306 /nfs/dbraw/zinc/77/33/06/581773306.db2.gz DHHCWLNWQGBRJO-UHFFFAOYSA-N -2 2 278.312 0.708 20 0 CCADLL O=C(NCC1=NC(=O)CC(=O)N1)c1ccsn1 ZINC001149283550 800242364 /nfs/dbraw/zinc/24/23/64/800242364.db2.gz BJPUBFCXYDXWRL-UHFFFAOYSA-N -2 2 252.255 0.274 20 0 CCADLL Cc1ccc(O)c(C[N@H+]2CCN3C(=O)NC(=O)[C@@H]3C2)n1 ZINC000329550149 202381296 /nfs/dbraw/zinc/38/12/96/202381296.db2.gz FLCSXULBAJJFIW-JTQLQIEISA-N -2 2 276.296 0.672 20 0 CCADLL CCC[C@H](NC(=O)c1cncc(O)c1)c1nn[nH]n1 ZINC000285315791 196248819 /nfs/dbraw/zinc/24/88/19/196248819.db2.gz PQZGZWNVOKVVKG-VIFPVBQESA-N -2 2 262.273 0.572 20 0 CCADLL C[C@H](SCc1nn[nH]n1)[C@H](C)SCc1nn[nH]n1 ZINC000276611890 389517452 /nfs/dbraw/zinc/51/74/52/389517452.db2.gz ROBPETLZZKHVKL-WDSKDSINSA-N -2 2 286.390 0.656 20 0 CCADLL C[NH+]1CCO[C@@H](COCCCC[P@@](=O)([O-])O)C1 ZINC001225019023 805099514 /nfs/dbraw/zinc/09/95/14/805099514.db2.gz OXXAVVHAXQWNEI-SNVBAGLBSA-N -2 2 267.262 0.292 20 0 CCADLL CCc1ccccc1N1CC(=O)C(C(=O)Nc2nn[nH]n2)=N1 ZINC000674603816 545308880 /nfs/dbraw/zinc/30/88/80/545308880.db2.gz XSLRDCQHNITTMJ-UHFFFAOYSA-N -2 2 299.294 0.906 20 0 CCADLL Cn1ncc2c1nc(C[N@H+]1CCC[C@H](C(=O)[O-])C1)[nH]c2=O ZINC000739059833 582099919 /nfs/dbraw/zinc/09/99/19/582099919.db2.gz OBRSITVBVSJVBW-QMMMGPOBSA-N -2 2 291.311 0.366 20 0 CCADLL O=C(NCCOP(=O)([O-])[O-])c1ccc(O)c(F)c1F ZINC001192842517 845922564 /nfs/dbraw/zinc/92/25/64/845922564.db2.gz KLFBPCSXUOTEAR-UHFFFAOYSA-N -2 2 297.150 0.510 20 0 CCADLL COC1([C@H](C(=O)[O-])[N@@H+]2Cc3nc(C)[nH]c(=O)c3C2)CCC1 ZINC001599082264 997025140 /nfs/dbraw/zinc/02/51/40/997025140.db2.gz BEKMAPJCSYDMSG-NSHDSACASA-N -2 2 293.323 0.829 20 0 CCADLL CC(C)[NH+]1CC(Nc2ccc([P@@](=O)([O-])O)cc2)C1 ZINC001168317478 815093375 /nfs/dbraw/zinc/09/33/75/815093375.db2.gz NJJQKFHLFGVMLU-UHFFFAOYSA-N -2 2 270.269 0.994 20 0 CCADLL COc1cccc(F)c1C(=O)NCC1=NC(=O)CC(=O)N1 ZINC001363317064 929107439 /nfs/dbraw/zinc/10/74/39/929107439.db2.gz FIOQKZKKXZGTSG-UHFFFAOYSA-N -2 2 293.254 0.966 20 0 CCADLL O=c1nc2c(=O)[nH]c(=O)[nH]c2c(O[C@H]2CCOC[C@@H]2F)[nH]1 ZINC001226885391 805291008 /nfs/dbraw/zinc/29/10/08/805291008.db2.gz GBYLNLFHPOJNII-WHFBIAKZSA-N -2 2 298.230 0.042 20 0 CCADLL O=c1cc(CNc2ccc([P@](=O)([O-])O)cc2)o[n-]1 ZINC001169493165 836300786 /nfs/dbraw/zinc/30/07/86/836300786.db2.gz UJPBFZIWXUQCBZ-UHFFFAOYSA-N -2 2 270.181 0.795 20 0 CCADLL O=c1cc(CNc2ccc([P@@](=O)([O-])O)cc2)o[n-]1 ZINC001169493165 836300795 /nfs/dbraw/zinc/30/07/95/836300795.db2.gz UJPBFZIWXUQCBZ-UHFFFAOYSA-N -2 2 270.181 0.795 20 0 CCADLL O=C(NCCNS(=O)(=O)c1ccco1)C(F)(F)F ZINC001186867460 844613941 /nfs/dbraw/zinc/61/39/41/844613941.db2.gz NEAGXWNSEODJHR-UHFFFAOYSA-N -2 2 286.231 0.236 20 0 CCADLL Nc1nonc1NC(=O)c1c(F)ccc(O)c1F ZINC001192524951 845871396 /nfs/dbraw/zinc/87/13/96/845871396.db2.gz QVZFMAHLWQCEBY-UHFFFAOYSA-N -2 2 256.168 0.888 20 0 CCADLL O=C(NCCOP(=O)([O-])[O-])c1cc(F)c(O)cc1F ZINC001192877137 845920076 /nfs/dbraw/zinc/92/00/76/845920076.db2.gz QDEDXBFWGOGWIF-UHFFFAOYSA-N -2 2 297.150 0.510 20 0 CCADLL O=c1nc2c(=O)[nH]c(=O)[nH]c2c(O[C@@H]2CCOC[C@@H]2F)[nH]1 ZINC001226885372 805290697 /nfs/dbraw/zinc/29/06/97/805290697.db2.gz GBYLNLFHPOJNII-CRCLSJGQSA-N -2 2 298.230 0.042 20 0 CCADLL Cn1ncc2c1nc(C[N@H+]1CCC[C@@H](C(=O)[O-])C1)[nH]c2=O ZINC000739059832 582099900 /nfs/dbraw/zinc/09/99/00/582099900.db2.gz OBRSITVBVSJVBW-MRVPVSSYSA-N -2 2 291.311 0.366 20 0 CCADLL O=c1nc2c(=O)[nH]c(=O)[nH]c2c(O[C@H]2CCOC[C@H]2F)[nH]1 ZINC001226885387 805291094 /nfs/dbraw/zinc/29/10/94/805291094.db2.gz GBYLNLFHPOJNII-UHNVWZDZSA-N -2 2 298.230 0.042 20 0 CCADLL C[C@@H](Oc1cccnc1)C(=O)N=c1ccc(=O)[nH][nH]1 ZINC000362171367 138049561 /nfs/dbraw/zinc/04/95/61/138049561.db2.gz JUWZJRGXQVDAQU-MRVPVSSYSA-N -2 2 260.253 0.405 20 0 CCADLL O=C([O-])C(F)(F)C(F)(F)C(=O)NC1C(=O)N=CN=C1[O-] ZINC001180169698 843115477 /nfs/dbraw/zinc/11/54/77/843115477.db2.gz AZCHMKPFGFUHBB-UHFFFAOYSA-N -2 2 299.136 0.182 20 0 CCADLL COC[C@H](NC(=O)c1ccc(O)cc1F)c1nn[nH]n1 ZINC001362912834 928646024 /nfs/dbraw/zinc/64/60/24/928646024.db2.gz ZQAXSKMVHFBFJG-VIFPVBQESA-N -2 2 281.247 0.162 20 0 CCADLL Cc1cc(C[NH3+])nn1-c1ccc([P@@](=O)([O-])O)cc1 ZINC001163987796 802645530 /nfs/dbraw/zinc/64/55/30/802645530.db2.gz BUPBQRTYBGEVRU-UHFFFAOYSA-N -2 2 267.225 0.442 20 0 CCADLL CCc1cc(=O)[nH]c(C[N@@H+]2CCC[C@@H]2CNC(=O)[O-])n1 ZINC000827570447 615659179 /nfs/dbraw/zinc/65/91/79/615659179.db2.gz SJTNXCBZXLDSHF-SNVBAGLBSA-N -2 2 280.328 0.977 20 0 CCADLL