smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1CCCCN1Cc1coc(-c2ccccc2Cl)n1 ZINC000072102711 191036400 /nfs/dbraw/zinc/03/64/00/191036400.db2.gz IYCAKPIEQSJGDY-AWEZNQCLSA-N 0 3 304.821 4.760 1 0 DJAFHN CN(C)Cc1ccccc1C(F)(F)C(F)(F)c1ccccc1 ZINC000143219067 186033639 /nfs/dbraw/zinc/03/36/39/186033639.db2.gz GFXYQWLJRHUKEP-UHFFFAOYSA-N 0 3 311.322 4.632 1 0 DJAFHN CO[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C ZINC000040431314 183066110 /nfs/dbraw/zinc/06/61/10/183066110.db2.gz WIRLAQOJZGABAO-KRWDZBQOSA-N 0 3 324.251 4.791 1 0 DJAFHN CCCCCCOc1ccc(C(=O)CCN(C)C)c(SC)c1 ZINC000043024774 183331418 /nfs/dbraw/zinc/33/14/18/183331418.db2.gz OROHYTBQRCVQHD-UHFFFAOYSA-N 0 3 323.502 4.502 1 0 DJAFHN CC[NH+](CC)CC[C@H](C)Cc1cc(Cl)c2cccnc2c1[O-] ZINC000095598371 185382284 /nfs/dbraw/zinc/38/22/84/185382284.db2.gz YVTILXWESGQCOC-ZDUSSCGKSA-N 0 3 320.864 4.504 1 0 DJAFHN CCCCC[C@H](C)NCc1nc(-c2ccc(OC)cc2)oc1C ZINC000072184282 191072449 /nfs/dbraw/zinc/07/24/49/191072449.db2.gz ZLRWOFXEEUZVRK-AWEZNQCLSA-N 0 3 316.445 4.717 1 0 DJAFHN C[C@H]1CCCC[C@H]1NCc1coc(-c2ccccc2Cl)n1 ZINC000072183523 191072494 /nfs/dbraw/zinc/07/24/94/191072494.db2.gz MNVVWCSXVDCFMZ-BLLLJJGKSA-N 0 3 304.821 4.663 1 0 DJAFHN Cc1ccc(CN2CC[C@@](C)(Oc3cccc(Cl)c3)C2)cc1 ZINC000061905155 184194115 /nfs/dbraw/zinc/19/41/15/184194115.db2.gz CFAFHFCOSOKAPO-LJQANCHMSA-N 0 3 315.844 4.692 3 0 DJAFHN CCCCC[C@H](C)NCc1coc(-c2cccc(F)c2F)n1 ZINC000072184717 191072527 /nfs/dbraw/zinc/07/25/27/191072527.db2.gz OTMSBHNKINRSSF-LBPRGKRZSA-N 0 3 308.372 4.678 1 0 DJAFHN CC[C@@H](c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941602 182343245 /nfs/dbraw/zinc/34/32/45/182343245.db2.gz SJIMHAZVVWCGGD-FHWLQOOXSA-N 0 3 314.860 4.565 1 0 DJAFHN CN1CCC2(CC1)S[C@H](c1cccc(F)c1)c1ccccc12 ZINC000027876256 182494794 /nfs/dbraw/zinc/49/47/94/182494794.db2.gz ODYACZGTXLYURO-GOSISDBHSA-N 0 3 313.441 4.583 1 0 DJAFHN CN(C)CCS[C@@H]1Cc2ccccc2Sc2ccccc21 ZINC000039291688 183016641 /nfs/dbraw/zinc/01/66/41/183016641.db2.gz YVPBDQXCDLDRKA-GOSISDBHSA-N 0 3 315.507 4.730 1 0 DJAFHN c1cn(-c2ccccc2)cc1CN1CC=C(c2ccccc2)CC1 ZINC000013744971 581092265 /nfs/dbraw/zinc/09/22/65/581092265.db2.gz LYPHIBLOFUSFAM-UHFFFAOYSA-N 0 3 314.432 4.767 1 0 DJAFHN CN1Cc2ccccc2[C@H](c2ccccc2)N=C1c1ccccc1 ZINC000013600211 181866958 /nfs/dbraw/zinc/86/69/58/181866958.db2.gz WKEHLPNSFZPZMG-NRFANRHFSA-N 0 3 312.416 4.668 1 0 DJAFHN CCCCC[C@@H](C)NCc1coc(-c2cccc(F)c2F)n1 ZINC000072184716 191072021 /nfs/dbraw/zinc/07/20/21/191072021.db2.gz OTMSBHNKINRSSF-GFCCVEGCSA-N 0 3 308.372 4.678 1 0 DJAFHN CCCCC[C@H](C)NCc1coc(-c2cc(F)ccc2F)n1 ZINC000072184535 191072483 /nfs/dbraw/zinc/07/24/83/191072483.db2.gz IKWALFKUNLHMFA-LBPRGKRZSA-N 0 3 308.372 4.678 1 0 DJAFHN CCCCCCOc1ccc(C(=O)[C@H](CN(C)C)C(C)C)cc1 ZINC000043022208 183329522 /nfs/dbraw/zinc/32/95/22/183329522.db2.gz QXUOIARNVDAWBZ-LJQANCHMSA-N 0 3 319.489 4.662 1 0 DJAFHN CCCCC[C@@H](C)NCc1coc(-c2cc(F)ccc2F)n1 ZINC000072184534 191071701 /nfs/dbraw/zinc/07/17/01/191071701.db2.gz IKWALFKUNLHMFA-GFCCVEGCSA-N 0 3 308.372 4.678 1 0 DJAFHN Clc1ccccc1-c1nc(CN2CCCCCCC2)co1 ZINC000064399378 184296255 /nfs/dbraw/zinc/29/62/55/184296255.db2.gz UPEPUVHTPIMTNZ-UHFFFAOYSA-N 0 3 304.821 4.761 1 0 DJAFHN CCCC(CCC)NCc1coc(-c2ccccc2OCC)n1 ZINC000072103089 191036597 /nfs/dbraw/zinc/03/65/97/191036597.db2.gz ULBLOCMANOMSHW-UHFFFAOYSA-N 0 3 316.445 4.799 1 0 DJAFHN CC(C)[C@@H](C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1 ZINC000072182694 191072238 /nfs/dbraw/zinc/07/22/38/191072238.db2.gz PYUQHOPIJZQJMX-CQSZACIVSA-N 0 3 300.446 4.773 1 0 DJAFHN CN(C)CCS[C@H]1Cc2ccccc2Sc2ccccc21 ZINC000039291690 183016307 /nfs/dbraw/zinc/01/63/07/183016307.db2.gz YVPBDQXCDLDRKA-SFHVURJKSA-N 0 3 315.507 4.730 1 0 DJAFHN C[C@H]1[C@@H]2C[C@H](C[C@H]1NCc1coc(-c3cccs3)n1)C2(C)C ZINC000072101331 191037063 /nfs/dbraw/zinc/03/70/63/191037063.db2.gz NCZITBDRVQJYBN-MYZSUADSSA-N 0 3 316.470 4.563 1 0 DJAFHN CCCCC[C@@H](C)NCc1nc(-c2ccc(OC)cc2)oc1C ZINC000072184281 191071668 /nfs/dbraw/zinc/07/16/68/191071668.db2.gz ZLRWOFXEEUZVRK-CQSZACIVSA-N 0 3 316.445 4.717 1 0 DJAFHN CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 ZINC000029481112 182567058 /nfs/dbraw/zinc/56/70/58/182567058.db2.gz VTUWUYTVHRWRGM-GUYCJALGSA-N 0 3 322.235 4.837 1 0 DJAFHN CCCCCCOc1ccc(C(=O)[C@@H](CN(C)C)C(C)C)cc1 ZINC000043022206 183329921 /nfs/dbraw/zinc/32/99/21/183329921.db2.gz QXUOIARNVDAWBZ-IBGZPJMESA-N 0 3 319.489 4.662 1 0 DJAFHN C[C@@]1(c2nc3ccccc3[nH]2)CCCC2=Nc3ccccc3CN21 ZINC000095568162 185380184 /nfs/dbraw/zinc/38/01/84/185380184.db2.gz CJKMNGYTSPWFGE-FQEVSTJZSA-N 0 3 316.408 4.508 3 0 DJAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(F)cc2F)n1 ZINC000072103390 191036933 /nfs/dbraw/zinc/03/69/33/191036933.db2.gz VYDNNKJIUBVZFM-GFCCVEGCSA-N 0 3 308.372 4.678 1 0 DJAFHN CCCCC[C@H](C)NCc1nc(-c2cccc(OC)c2)oc1C ZINC000072182168 191071917 /nfs/dbraw/zinc/07/19/17/191071917.db2.gz GGHFLJOIDJSOID-AWEZNQCLSA-N 0 3 316.445 4.717 1 0 DJAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(F)c(F)c2)n1 ZINC000072180917 191071936 /nfs/dbraw/zinc/07/19/36/191071936.db2.gz MXKHJPSDXQGVRL-LBPRGKRZSA-N 0 3 308.372 4.678 1 0 DJAFHN CCCCC[C@H](C)NCc1nc(-c2ccccc2F)oc1C ZINC000072184277 191072171 /nfs/dbraw/zinc/07/21/71/191072171.db2.gz VBEKLOYMDPYLET-ZDUSSCGKSA-N 0 3 304.409 4.848 1 0 DJAFHN Cc1cccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)c1 ZINC000072186349 191073026 /nfs/dbraw/zinc/07/30/26/191073026.db2.gz BZUVLAKVZILLGU-UHFFFAOYSA-N 0 3 322.452 4.708 1 0 DJAFHN C[C@H]1C[C@H](C)CN(Cc2coc(-c3cccc4ccccc43)n2)C1 ZINC000072185420 191073336 /nfs/dbraw/zinc/07/33/36/191073336.db2.gz QEGSAFTXTFQAIA-HOTGVXAUSA-N 0 3 320.436 4.973 1 0 DJAFHN C[C@@H]1[C@H]2C[C@@H](C[C@@H]1NCc1coc(-c3cccs3)n1)C2(C)C ZINC000072185200 191073653 /nfs/dbraw/zinc/07/36/53/191073653.db2.gz NCZITBDRVQJYBN-OSRDXIQISA-N 0 3 316.470 4.563 1 0 DJAFHN C[C@@H]1c2c3cc(Cl)c(Cl)cc3[nH]c2C[C@@H]2CCN(C)C[C@@H]12 ZINC000003989925 181060732 /nfs/dbraw/zinc/06/07/32/181060732.db2.gz UEAKXCHESFVOJA-NHCYSSNCSA-N 0 3 323.267 4.702 1 0 DJAFHN Clc1ccc(C2c3ccc(Cl)cc3-c3ncncc32)cc1 ZINC000006093234 181311867 /nfs/dbraw/zinc/31/18/67/181311867.db2.gz ZKGILAGEAKMIIG-MRXNPFEDSA-N 0 3 313.187 4.944 1 0 DJAFHN CC[C@@H]1CCCCN1Cc1coc(-c2ccccc2Cl)n1 ZINC000064399339 184296244 /nfs/dbraw/zinc/29/62/44/184296244.db2.gz IYCAKPIEQSJGDY-CQSZACIVSA-N 0 3 304.821 4.760 1 0 DJAFHN C[C@@H]1CCCC[C@H]1NCc1coc(-c2ccccc2Cl)n1 ZINC000072183522 191072199 /nfs/dbraw/zinc/07/21/99/191072199.db2.gz MNVVWCSXVDCFMZ-MLGOLLRUSA-N 0 3 304.821 4.663 1 0 DJAFHN CN(C)Cc1ccccc1Sc1cccc(C(F)(F)F)c1 ZINC000006637841 181363822 /nfs/dbraw/zinc/36/38/22/181363822.db2.gz TVYXGLWTICSLOM-UHFFFAOYSA-N 0 3 311.372 4.918 1 0 DJAFHN CN(C)[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21 ZINC000029482056 182566730 /nfs/dbraw/zinc/56/67/30/182566730.db2.gz HKHUDNZBYVBGEA-DOTOQJQBSA-N 0 3 323.333 4.983 1 0 DJAFHN CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1 ZINC000040955883 183151415 /nfs/dbraw/zinc/15/14/15/183151415.db2.gz JIIHYINDBVZYIB-UHFFFAOYSA-N 0 3 311.372 4.918 1 0 DJAFHN C[C@@H]1CCCC[C@@H]1NCc1coc(-c2ccccc2Cl)n1 ZINC000072183520 191071802 /nfs/dbraw/zinc/07/18/02/191071802.db2.gz MNVVWCSXVDCFMZ-WBMJQRKESA-N 0 3 304.821 4.663 1 0 DJAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(F)c(F)c2)n1 ZINC000072180916 191071855 /nfs/dbraw/zinc/07/18/55/191071855.db2.gz MXKHJPSDXQGVRL-GFCCVEGCSA-N 0 3 308.372 4.678 1 0 DJAFHN Cc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)co1 ZINC000072181828 191072326 /nfs/dbraw/zinc/07/23/26/191072326.db2.gz WCINNOHVXQKQQM-UHFFFAOYSA-N 0 3 322.452 4.708 1 0 DJAFHN C[C@@H]1C[C@@H](C)CN(Cc2coc(-c3cccc4ccccc43)n2)C1 ZINC000072185421 191072989 /nfs/dbraw/zinc/07/29/89/191072989.db2.gz QEGSAFTXTFQAIA-HZPDHXFCSA-N 0 3 320.436 4.973 1 0 DJAFHN CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(OC)c21 ZINC000013835647 181905096 /nfs/dbraw/zinc/90/50/96/181905096.db2.gz LYOGLLHWAGMJNE-SWLSCSKDSA-N 0 3 322.235 4.798 1 0 DJAFHN CN(C)CCSC1=Cc2ccccc2Sc2ccccc21 ZINC000039291679 183016502 /nfs/dbraw/zinc/01/65/02/183016502.db2.gz VOEHVCNOLCEKGF-UHFFFAOYSA-N 0 3 313.491 4.944 1 0 DJAFHN CCCCCn1c(N)ncc1-c1ccc(-c2ccccc2)cc1 ZINC000066103342 184389756 /nfs/dbraw/zinc/38/97/56/184389756.db2.gz XJDFASJILKQNKT-UHFFFAOYSA-N 0 3 305.425 4.990 1 0 DJAFHN CC(C)c1sc(Nc2ccc(C3CCCCC3)cc2)nc1O ZINC000028826736 581092789 /nfs/dbraw/zinc/09/27/89/581092789.db2.gz KCPXXPAUXJLANH-INIZCTEOSA-N 0 3 316.470 4.800 1 0 DJAFHN Nc1cc(Cl)cc2c3cc(NCc4ccccc4)ncc3[nH]c21 ZINC000095556657 185379740 /nfs/dbraw/zinc/37/97/40/185379740.db2.gz WBMXOGFEELVCJY-UHFFFAOYSA-N 0 3 322.799 4.564 1 0 DJAFHN Clc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 ZINC000072182961 191072280 /nfs/dbraw/zinc/07/22/80/191072280.db2.gz UXBAMUVSCRJZQU-UHFFFAOYSA-N 0 3 304.821 4.807 1 0 DJAFHN CCCCC[C@H](C)NCc1coc(-c2cc(F)cc(F)c2)n1 ZINC000072183441 191072567 /nfs/dbraw/zinc/07/25/67/191072567.db2.gz NWAFRARUYNSPAT-LBPRGKRZSA-N 0 3 308.372 4.678 1 0 DJAFHN Clc1ccc(C2c3ccc(Cl)cc3-c3ncncc32)cc1 ZINC000006093303 181312237 /nfs/dbraw/zinc/31/22/37/181312237.db2.gz ZKGILAGEAKMIIG-INIZCTEOSA-N 0 3 313.187 4.944 1 0 DJAFHN COc1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1 ZINC000040568054 183103730 /nfs/dbraw/zinc/10/37/30/183103730.db2.gz AAKBMJHTPGXIDP-UHFFFAOYSA-N 0 3 304.393 4.866 1 0 DJAFHN CCCCCCOc1ccc(C(=O)CCN(C)C)cc1SC ZINC000042921421 183318151 /nfs/dbraw/zinc/31/81/51/183318151.db2.gz AUIGTMRTVIJXIS-UHFFFAOYSA-N 0 3 323.502 4.502 1 0 DJAFHN Cc1ccc(CN2CC[C@](C)(Oc3cccc(Cl)c3)C2)cc1 ZINC000061905156 184194227 /nfs/dbraw/zinc/19/42/27/184194227.db2.gz CFAFHFCOSOKAPO-IBGZPJMESA-N 0 3 315.844 4.692 3 0 DJAFHN Clc1ccc([C@@H](NCC2CCCCC2)c2cccnc2)cc1 ZINC000072102716 191036431 /nfs/dbraw/zinc/03/64/31/191036431.db2.gz CHDXMPOBTGDHKS-LJQANCHMSA-N 0 3 314.860 4.994 1 0 DJAFHN c1oc(-c2cccc3ccccc32)nc1CN1CCCCCC1 ZINC000072182610 191072676 /nfs/dbraw/zinc/07/26/76/191072676.db2.gz FCYUPHIMPNNDJE-UHFFFAOYSA-N 0 3 306.409 4.871 1 0 DJAFHN C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1coc(-c3cccs3)n1)C2(C)C ZINC000072185201 191073909 /nfs/dbraw/zinc/07/39/09/191073909.db2.gz NCZITBDRVQJYBN-AYRXBEOTSA-N 0 3 316.470 4.563 1 0 DJAFHN Nc1ncc(-c2ccc(-c3ccccc3)cc2)n1C1CCCC1 ZINC000066104155 184389641 /nfs/dbraw/zinc/38/96/41/184389641.db2.gz AABLZXVSOORENQ-UHFFFAOYSA-N 0 3 303.409 4.914 1 0 DJAFHN CC(C)c1sc(Nc2ccc(C3CCCCC3)cc2)nc1O ZINC000028826737 581092755 /nfs/dbraw/zinc/09/27/55/581092755.db2.gz KCPXXPAUXJLANH-MRXNPFEDSA-N 0 3 316.470 4.800 1 0 DJAFHN CC(C)[C@H](C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1 ZINC000072182695 191071598 /nfs/dbraw/zinc/07/15/98/191071598.db2.gz PYUQHOPIJZQJMX-AWEZNQCLSA-N 0 3 300.446 4.773 1 0 DJAFHN C[C@@H]1C[C@H](C)CN(Cc2coc(-c3cccc4ccccc43)n2)C1 ZINC000072185419 191073303 /nfs/dbraw/zinc/07/33/03/191073303.db2.gz QEGSAFTXTFQAIA-IYBDPMFKSA-N 0 3 320.436 4.973 1 0 DJAFHN CCC[C@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000019734777 182139954 /nfs/dbraw/zinc/13/99/54/182139954.db2.gz YRHJQSJIBHRQCD-HNNXBMFYSA-N 0 3 313.832 4.538 1 0 DJAFHN C[C@]1(c2nc3ccccc3[nH]2)CCCC2=Nc3ccccc3CN21 ZINC000095568161 185380289 /nfs/dbraw/zinc/38/02/89/185380289.db2.gz CJKMNGYTSPWFGE-HXUWFJFHSA-N 0 3 316.408 4.508 3 0 DJAFHN CCCCC[C@@H](C)NCc1coc(-c2cc(F)cc(F)c2)n1 ZINC000072183440 191072609 /nfs/dbraw/zinc/07/26/09/191072609.db2.gz NWAFRARUYNSPAT-GFCCVEGCSA-N 0 3 308.372 4.678 1 0 DJAFHN CC(C)(C)CNCc1coc(-c2ccc(Cl)cc2Cl)n1 ZINC000072185807 191073185 /nfs/dbraw/zinc/07/31/85/191073185.db2.gz PCFPXQUKUVXSMU-UHFFFAOYSA-N 0 3 313.228 4.784 1 0 DJAFHN CC(C)(C)CNCc1coc(-c2ccc(C(C)(C)C)cc2)n1 ZINC000072186406 191073692 /nfs/dbraw/zinc/07/36/92/191073692.db2.gz NGRZZOSYJUKQAS-UHFFFAOYSA-N 0 3 300.446 4.775 1 0 DJAFHN CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(Cl)c1 ZINC000019734785 182139932 /nfs/dbraw/zinc/13/99/32/182139932.db2.gz DHOADVOMRQGEJH-HNNXBMFYSA-N 0 3 313.832 4.538 1 0 DJAFHN CO[C@H](c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C ZINC000040431312 183066211 /nfs/dbraw/zinc/06/62/11/183066211.db2.gz WIRLAQOJZGABAO-QGZVFWFLSA-N 0 3 324.251 4.791 1 0 DJAFHN CC[NH+](CC)CC[C@@H](C)Cc1cc(Cl)c2cccnc2c1[O-] ZINC000095598370 185382290 /nfs/dbraw/zinc/38/22/90/185382290.db2.gz YVTILXWESGQCOC-CYBMUJFWSA-N 0 3 320.864 4.504 1 0 DJAFHN C[C@H]1[C@@H]2C[C@H](C[C@@H]1NCc1coc(-c3cccs3)n1)C2(C)C ZINC000072101330 191036413 /nfs/dbraw/zinc/03/64/13/191036413.db2.gz NCZITBDRVQJYBN-NEBZKDRISA-N 0 3 316.470 4.563 1 0 DJAFHN Clc1ccc([C@H](NCC2CCCCC2)c2cccnc2)cc1 ZINC000072102717 191036938 /nfs/dbraw/zinc/03/69/38/191036938.db2.gz CHDXMPOBTGDHKS-IBGZPJMESA-N 0 3 314.860 4.994 1 0 DJAFHN Cc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)cc1 ZINC000072141495 191048994 /nfs/dbraw/zinc/04/89/94/191048994.db2.gz JZNKKIJVQAGYIN-UHFFFAOYSA-N 0 3 322.452 4.708 1 0 DJAFHN C[C@H]1CCCC[C@@H]1NCc1coc(-c2ccccc2Cl)n1 ZINC000072183521 191072783 /nfs/dbraw/zinc/07/27/83/191072783.db2.gz MNVVWCSXVDCFMZ-LRDDRELGSA-N 0 3 304.821 4.663 1 0 DJAFHN CC[C@H](c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941599 182343486 /nfs/dbraw/zinc/34/34/86/182343486.db2.gz SJIMHAZVVWCGGD-QYZOEREBSA-N 0 3 314.860 4.565 1 0 DJAFHN CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)cc1 ZINC000040980496 183154558 /nfs/dbraw/zinc/15/45/58/183154558.db2.gz OJLXPNXGJXIUAY-UHFFFAOYSA-N 0 3 315.722 4.871 1 0 DJAFHN