smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(C2CCCCC2)cc(Cl)c1O ZINC000000155507 181084894 /nfs/dbraw/zinc/08/48/94/181084894.db2.gz IJKCQPMFLPRPNN-UHFFFAOYSA-N 0 1 235.714 3.965 50 30 BHEAMN C=CC[C@H](NCc1ccccc1)c1ccco1 ZINC000000163935 355892537 /nfs/dbraw/zinc/89/25/37/355892537.db2.gz WXPYPAIHLJNYIN-AWEZNQCLSA-N 0 1 227.307 3.687 50 30 BHEAMN C=CC[C@@H](NCc1ccccc1)c1ccco1 ZINC000000163940 355891696 /nfs/dbraw/zinc/89/16/96/355891696.db2.gz WXPYPAIHLJNYIN-CQSZACIVSA-N 0 1 227.307 3.687 50 30 BHEAMN C=CC[C@@H](NCc1ccccc1)c1ccc(C)o1 ZINC000000163943 355892954 /nfs/dbraw/zinc/89/29/54/355892954.db2.gz WFIGJCTWOAHUNI-OAHLLOKOSA-N 0 1 241.334 3.995 50 30 BHEAMN C=CC[C@H](NCc1ccccc1)c1ccc(C)o1 ZINC000000163945 347666398 /nfs/dbraw/zinc/66/63/98/347666398.db2.gz WFIGJCTWOAHUNI-HNNXBMFYSA-N 0 1 241.334 3.995 50 30 BHEAMN C=CC[C@H](NCc1cccs1)c1ccco1 ZINC000000209314 133961400 /nfs/dbraw/zinc/96/14/00/133961400.db2.gz DMTQRMFVEMKOGG-LBPRGKRZSA-N 0 1 233.336 3.748 50 30 BHEAMN C=CC[C@@H](NCc1cccs1)c1ccco1 ZINC000000209317 355893914 /nfs/dbraw/zinc/89/39/14/355893914.db2.gz DMTQRMFVEMKOGG-GFCCVEGCSA-N 0 1 233.336 3.748 50 30 BHEAMN c1ccc(CN=C2CCc3ccccc3N2)cc1 ZINC000000245736 183387633 /nfs/dbraw/zinc/38/76/33/183387633.db2.gz YKMCNRXDJMXRJR-UHFFFAOYSA-N 0 1 236.318 3.643 50 30 BHEAMN C[C@H](/N=C/c1ccc(O)cc1)c1ccccc1 ZINC000000246311 344659739 /nfs/dbraw/zinc/65/97/39/344659739.db2.gz ROZHGGKQXAOVMK-JASJWYONSA-N 0 1 225.291 3.572 50 30 BHEAMN C[C@@H](/N=C/c1ccc(O)cc1)c1ccccc1 ZINC000000246316 344659836 /nfs/dbraw/zinc/65/98/36/344659836.db2.gz ROZHGGKQXAOVMK-PILJQMSFSA-N 0 1 225.291 3.572 50 30 BHEAMN C=CC[C@H](NCc1ccco1)c1ccccc1 ZINC000000250540 355893827 /nfs/dbraw/zinc/89/38/27/355893827.db2.gz USFYFCLSYAZLLX-HNNXBMFYSA-N 0 1 227.307 3.687 50 30 BHEAMN C=CC[C@@H](NCc1ccco1)c1ccccc1 ZINC000000250543 355894044 /nfs/dbraw/zinc/89/40/44/355894044.db2.gz USFYFCLSYAZLLX-OAHLLOKOSA-N 0 1 227.307 3.687 50 30 BHEAMN C=CC[C@@H](NCc1ccco1)c1ccc(C)cc1 ZINC000000300119 355895101 /nfs/dbraw/zinc/89/51/01/355895101.db2.gz LCKYLXSRRAZZBQ-MRXNPFEDSA-N 0 1 241.334 3.995 50 30 BHEAMN C=CC[C@H](NCc1ccco1)c1ccc(C)cc1 ZINC000000300120 386605309 /nfs/dbraw/zinc/60/53/09/386605309.db2.gz LCKYLXSRRAZZBQ-INIZCTEOSA-N 0 1 241.334 3.995 50 30 BHEAMN C=CC[C@@](C)(NCc1ccccc1)c1ccco1 ZINC000000355847 386604132 /nfs/dbraw/zinc/60/41/32/386604132.db2.gz DIZRSPDTAORNSB-MRXNPFEDSA-N 0 1 241.334 3.861 50 30 BHEAMN C=CC[C@](C)(NCc1ccccc1)c1ccco1 ZINC000000355851 386608042 /nfs/dbraw/zinc/60/80/42/386608042.db2.gz DIZRSPDTAORNSB-INIZCTEOSA-N 0 1 241.334 3.861 50 30 BHEAMN C(=N/Cc1ccccc1)\c1c[nH]c2ccccc12 ZINC000001233230 166229494 /nfs/dbraw/zinc/22/94/94/166229494.db2.gz WZIYTCPKLACXLP-GZTJUZNOSA-N 0 1 234.302 3.787 50 30 BHEAMN CCCCCCCn1c(N)nc2ccccc21 ZINC000002901940 342727876 /nfs/dbraw/zinc/72/78/76/342727876.db2.gz AGXBTIDBIFWHIS-UHFFFAOYSA-N 0 1 231.343 3.589 50 30 BHEAMN Fc1ccc(/N=C/Nc2ccc(F)cc2)cc1 ZINC000003086202 363350197 /nfs/dbraw/zinc/35/01/97/363350197.db2.gz PCHZKCUZOPHXSZ-UHFFFAOYSA-N 0 1 232.233 3.737 50 30 BHEAMN COc1ccc(C/N=C/c2ccc(C)cc2)cc1 ZINC000003091595 175083207 /nfs/dbraw/zinc/08/32/07/175083207.db2.gz ILKBSWJGMDHDAZ-GZTJUZNOSA-N 0 1 239.318 3.623 50 30 BHEAMN Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1 ZINC000004252606 178354687 /nfs/dbraw/zinc/35/46/87/178354687.db2.gz OOEWKJHFFYCQBM-ZHACJKMWSA-N 0 1 238.286 3.597 50 30 in-vivo BHEAMN C=CCOc1ccccc1C[N@@H+]1CCCC[C@H]1C ZINC000004988083 386794599 /nfs/dbraw/zinc/79/45/99/386794599.db2.gz SSCVMDGWZQUQIC-CQSZACIVSA-N 0 1 245.366 3.626 50 30 BHEAMN CCCCC/C(=N\O)c1cccc(Cl)c1O ZINC000005417785 342763602 /nfs/dbraw/zinc/76/36/02/342763602.db2.gz LHLXCEARNJJBKW-SDNWHVSQSA-N 0 1 241.718 3.804 50 30 BHEAMN O/N=C\c1ccccc1Oc1cccc(Cl)c1 ZINC000005771458 385908210 /nfs/dbraw/zinc/90/82/10/385908210.db2.gz CQTYNUSPJAQAPN-DHDCSXOGSA-N 0 1 247.681 3.940 50 30 BHEAMN C=C(C)CSc1nc2ccc(OCC)cc2[nH]1 ZINC000006187304 188225534 /nfs/dbraw/zinc/22/55/34/188225534.db2.gz DNDWTUUVXMJRJJ-UHFFFAOYSA-N 0 1 248.351 3.630 50 30 BHEAMN C=C(C)CSc1nc2cccc(C)c2[nH]1 ZINC000006748339 188052132 /nfs/dbraw/zinc/05/21/32/188052132.db2.gz YEABUUIDNKJEBG-UHFFFAOYSA-N 0 1 218.325 3.540 50 30 BHEAMN C=C(Cl)CSc1nc2ccc(C)cc2[nH]1 ZINC000006908863 387867718 /nfs/dbraw/zinc/86/77/18/387867718.db2.gz GBNASXZPVCVWMS-UHFFFAOYSA-N 0 1 238.743 3.716 50 30 BHEAMN O/N=C/c1ccccc1Oc1ccc(Cl)cc1 ZINC000013113915 388727966 /nfs/dbraw/zinc/72/79/66/388727966.db2.gz DYGDKOKJTRXABA-OQLLNIDSSA-N 0 1 247.681 3.940 50 30 BHEAMN Cc1ccc(Oc2ccccc2/C=N/O)cc1 ZINC000013113917 388728149 /nfs/dbraw/zinc/72/81/49/388728149.db2.gz NSDKIRMVHAJUHF-XNTDXEJSSA-N 0 1 227.263 3.595 50 30 BHEAMN C(=NNc1ccccn1)c1ccc2ccccc2c1 ZINC000037431976 383972850 /nfs/dbraw/zinc/97/28/50/383972850.db2.gz GWRISJQXKUZLKK-PDGQHHTCSA-N 0 1 247.301 3.681 50 30 BHEAMN N#CCC(=O)c1sc2ccccc2c1Cl ZINC000043573944 387512116 /nfs/dbraw/zinc/51/21/16/387512116.db2.gz ZTVUNISTDYZSJR-UHFFFAOYSA-N 0 1 235.695 3.651 50 30 BHEAMN CCN(CCCC#N)Cc1ccc(Cl)s1 ZINC000053096475 387513180 /nfs/dbraw/zinc/51/31/80/387513180.db2.gz MULVSRSGBSKPLE-UHFFFAOYSA-N 0 1 242.775 3.527 50 30 BHEAMN Cc1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1C ZINC000067968040 388707602 /nfs/dbraw/zinc/70/76/02/388707602.db2.gz IULXCRMGIUIRCM-UHFFFAOYSA-N 0 1 247.301 3.718 50 30 BHEAMN C[C@H](NCc1ccsc1)c1ccc(C#N)s1 ZINC000097032139 384292649 /nfs/dbraw/zinc/29/26/49/384292649.db2.gz WJPPCXYHXQTVTD-VIFPVBQESA-N 0 1 248.376 3.532 50 30 BHEAMN C[C@@H](NCc1ccsc1)c1ccc(C#N)s1 ZINC000097032140 518178343 /nfs/dbraw/zinc/17/83/43/518178343.db2.gz WJPPCXYHXQTVTD-SECBINFHSA-N 0 1 248.376 3.532 50 30 BHEAMN CC(C)N=Cc1nc(-c2ccccc2)[nH]c1Cl ZINC000100086703 191062146 /nfs/dbraw/zinc/06/21/46/191062146.db2.gz QLMHASHQHUSZHA-OVCLIPMQSA-N 0 1 247.729 3.557 50 30 BHEAMN O/N=C/c1ccccc1Oc1cccc(Cl)c1 ZINC000100125175 384618697 /nfs/dbraw/zinc/61/86/97/384618697.db2.gz CQTYNUSPJAQAPN-OQLLNIDSSA-N 0 1 247.681 3.940 50 30 BHEAMN C=CC/N=C1/CCCc2c3cc(C)ccc3[nH]c21 ZINC000100144331 387210044 /nfs/dbraw/zinc/21/00/44/387210044.db2.gz IRKTWJWJWCWLAS-ICFOKQHNSA-N 0 1 238.334 3.788 50 30 BHEAMN CCCCCCCCCC(O)=CC(=O)OCC ZINC000101449435 357341710 /nfs/dbraw/zinc/34/17/10/357341710.db2.gz GUIDAPPCHUNALD-UHFFFAOYSA-N 0 1 242.359 3.649 50 30 BHEAMN O=CC=C(O)c1ccc(-c2ccccc2)cc1 ZINC000101496829 410773522 /nfs/dbraw/zinc/77/35/22/410773522.db2.gz HSKCBYJAYGRYPB-ZHACJKMWSA-N 0 1 224.259 3.608 50 30 BHEAMN