smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C[C@H](CC(C)C)c1c([O-])c(C(=O)OC)c[nH]c1=O ZINC000218065437 407513623 /nfs/dbraw/zinc/51/36/23/407513623.db2.gz HXTROIBRCKIMJQ-VIFPVBQESA-N -1 3 311.334 1.560 50 70 DDIAHM Cc1nc(C)c(CC(=O)NCc2nccn2C(C)C)c(=O)[n-]1 ZINC000218326542 407515719 /nfs/dbraw/zinc/51/57/19/407515719.db2.gz ZSSOJMJFMQUZNJ-UHFFFAOYSA-N -1 3 303.366 1.023 50 70 DDIAHM Cc1noc(C)c1S(=O)(=O)[N-]CCSC1CCOCC1 ZINC000217709367 201522504 /nfs/dbraw/zinc/52/25/04/201522504.db2.gz VKJVKVGRNWBXHN-UHFFFAOYSA-N -1 3 320.436 1.482 50 70 DDIAHM Cc1nc(CN(C)C(=O)Cc2c(C)nc(C)[n-]c2=O)cs1 ZINC000217626849 407503888 /nfs/dbraw/zinc/50/38/88/407503888.db2.gz RQIJZVLTNPDZGK-UHFFFAOYSA-N -1 3 306.391 1.353 50 70 DDIAHM COC(=O)C[C@@H](CC(C)C)c1c([O-])c(C(=O)OC)c[nH]c1=O ZINC000218065525 291111001 /nfs/dbraw/zinc/11/10/01/291111001.db2.gz HXTROIBRCKIMJQ-SECBINFHSA-N -1 3 311.334 1.560 50 70 DDIAHM Cc1nc(C)c(CC(=O)NCc2cncn2CC(C)C)c(=O)[n-]1 ZINC000218731615 407521961 /nfs/dbraw/zinc/52/19/61/407521961.db2.gz GBODHGWQNLUBAN-UHFFFAOYSA-N -1 3 317.393 1.098 50 70 DDIAHM CCc1nc(C)c(CC(=O)N[C@H]2COc3ccccc32)c(=O)[n-]1 ZINC000218613887 257274135 /nfs/dbraw/zinc/27/41/35/257274135.db2.gz PDONXOIVCMQNJQ-ZDUSSCGKSA-N -1 3 313.357 1.433 50 70 DDIAHM CSc1ncccc1C(=O)NCCc1cc(=O)[n-]c(C)n1 ZINC000218169352 407512252 /nfs/dbraw/zinc/51/22/52/407512252.db2.gz PUXYCXKJPVDWMF-UHFFFAOYSA-N -1 3 304.375 1.580 50 70 DDIAHM O=C(NCCO)c1c[n-]c2c(OC(F)(F)F)cccc2c1=O ZINC000218312551 201538141 /nfs/dbraw/zinc/53/81/41/201538141.db2.gz YDPRVEIMDJQPOC-UHFFFAOYSA-N -1 3 316.235 1.561 50 70 DDIAHM CCn1ncnc1[C@@H](NC(=O)c1ccc2n[n-]nc2c1)C1CC1 ZINC000218187844 407513050 /nfs/dbraw/zinc/51/30/50/407513050.db2.gz LFCVNGAWXZEGFC-ZDUSSCGKSA-N -1 3 311.349 1.450 50 70 DDIAHM Cc1nc(CCNC(=O)c2cnc3ccccc3n2)cc(=O)[n-]1 ZINC000218554028 333393648 /nfs/dbraw/zinc/39/36/48/333393648.db2.gz MENHHCBWTBJNCU-UHFFFAOYSA-N -1 3 309.329 1.406 50 70 DDIAHM CC(C)Cc1cc(C(=O)N(C)C[C@@H]2CCCCO2)[n-]c(=O)n1 ZINC000217004019 407499275 /nfs/dbraw/zinc/49/92/75/407499275.db2.gz QBTOKJXHFYQVCB-ZDUSSCGKSA-N -1 3 307.394 1.610 50 70 DDIAHM Nc1cc(=O)[n-]c(CCNC(=O)c2cc(Cl)ccc2F)n1 ZINC000218195600 407516429 /nfs/dbraw/zinc/51/64/29/407516429.db2.gz OSKRLGAJUKJCMR-UHFFFAOYSA-N -1 3 310.716 1.529 50 70 DDIAHM O=C(c1ccc(Cl)cc1[O-])N1C[C@H](O)[C@@H](N2CCCCC2)C1 ZINC000218527627 407521195 /nfs/dbraw/zinc/52/11/95/407521195.db2.gz DDZOKRHLXWTJBZ-ZFWWWQNUSA-N -1 3 324.808 1.717 50 70 DDIAHM C[C@H](Cc1cccnc1)NC(=O)c1cc(-n2cnnn2)ccc1[O-] ZINC000217089215 484144336 /nfs/dbraw/zinc/14/43/36/484144336.db2.gz YBWHTQFZZISITR-LLVKDONJSA-N -1 3 324.344 1.124 50 70 DDIAHM CSCc1ccc(C(=O)NCCNc2nc(C)cc(=O)[n-]2)o1 ZINC000218612366 257273932 /nfs/dbraw/zinc/27/39/32/257273932.db2.gz XLUVBIDQTXKCHA-UHFFFAOYSA-N -1 3 322.390 1.376 50 70 DDIAHM CO[C@@H]1CCOC[C@H]1[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000217447782 407505672 /nfs/dbraw/zinc/50/56/72/407505672.db2.gz DJHNROMTSUPINJ-CHWSQXEVSA-N -1 3 303.355 1.049 50 70 DDIAHM CCC[C@@H](NC(=O)Cc1c(C)nc(C)[n-]c1=O)c1nccn1C ZINC000218315460 407514990 /nfs/dbraw/zinc/51/49/90/407514990.db2.gz NBLSHYOHETVICN-CYBMUJFWSA-N -1 3 317.393 1.320 50 70 DDIAHM C[C@@H](Cc1cccnc1)NC(=O)c1cc(-n2cnnn2)ccc1[O-] ZINC000217089190 484144255 /nfs/dbraw/zinc/14/42/55/484144255.db2.gz YBWHTQFZZISITR-NSHDSACASA-N -1 3 324.344 1.124 50 70 DDIAHM CCC[C@H](NC(=O)Cc1c(C)nc(C)[n-]c1=O)c1nccn1C ZINC000218315544 201536893 /nfs/dbraw/zinc/53/68/93/201536893.db2.gz NBLSHYOHETVICN-ZDUSSCGKSA-N -1 3 317.393 1.320 50 70 DDIAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccc(F)c(F)c1)CC2 ZINC000217463564 407503140 /nfs/dbraw/zinc/50/31/40/407503140.db2.gz BTRVASATBREUIY-UHFFFAOYSA-N -1 3 319.311 1.598 50 70 DDIAHM COC(=O)CCNC(=O)c1c[n-]c2c(OC)cccc2c1=O ZINC000218478132 201539646 /nfs/dbraw/zinc/53/96/46/201539646.db2.gz PWIFQAHPXVNLEY-UHFFFAOYSA-N -1 3 304.302 1.242 50 70 DDIAHM O=C(NC1CCN(C[C@@H]2CCCO2)CC1)c1cccc(F)c1[O-] ZINC000218698982 407520738 /nfs/dbraw/zinc/52/07/38/407520738.db2.gz AVSCYTWUOPFMJY-ZDUSSCGKSA-N -1 3 322.380 1.905 50 70 DDIAHM O=S(=O)([N-]CCSC1CCOCC1)c1cccs1 ZINC000217709261 407507111 /nfs/dbraw/zinc/50/71/11/407507111.db2.gz JJHDOSPPTSJTCR-UHFFFAOYSA-N -1 3 307.462 1.939 50 70 DDIAHM Cc1cccc2c(=O)c(C(=O)NCC[C@@H]3CCOC3)c[n-]c12 ZINC000218494663 407518476 /nfs/dbraw/zinc/51/84/76/407518476.db2.gz ZCCOUUAUSZYSIE-GFCCVEGCSA-N -1 3 300.358 1.993 50 70 DDIAHM CC(C)Cc1cc(C(=O)N(C)CCc2cnn(C)c2)[n-]c(=O)n1 ZINC000217096859 484143940 /nfs/dbraw/zinc/14/39/40/484143940.db2.gz FJRZBNHHNSKMHP-UHFFFAOYSA-N -1 3 317.393 1.017 50 70 DDIAHM CC(C)NC(=O)Cn1ccc2c1cccc2[N-]S(C)(=O)=O ZINC000218175126 407511936 /nfs/dbraw/zinc/51/19/36/407511936.db2.gz CENMBOCJIFBCPD-UHFFFAOYSA-N -1 3 309.391 1.537 50 70 DDIAHM CC(=O)N1CC(Nc2ccc([O-])c(-c3nnc(C)o3)c2)=CC1=O ZINC000218450779 407517637 /nfs/dbraw/zinc/51/76/37/407517637.db2.gz USOVEONOKWCZPP-UHFFFAOYSA-N -1 3 314.301 1.435 50 70 DDIAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)N1CCCC1 ZINC000218230345 407514696 /nfs/dbraw/zinc/51/46/96/407514696.db2.gz NZAKHUZQHXBJLR-UHFFFAOYSA-N -1 3 321.402 1.635 50 70 DDIAHM O=C(CN1CC(=O)[N-]C1=O)N1CC[C@H](c2cccc(Cl)c2)C1 ZINC000217393120 407502083 /nfs/dbraw/zinc/50/20/83/407502083.db2.gz SESSBMHVOIVDGP-NSHDSACASA-N -1 3 321.764 1.208 50 70 DDIAHM Cc1nc(C)c(CC(=O)N[C@H](C)Cc2cccnc2)c(=O)[n-]1 ZINC000217411211 407501956 /nfs/dbraw/zinc/50/19/56/407501956.db2.gz WGXIEMNNBJWAKR-SNVBAGLBSA-N -1 3 300.362 1.072 50 70 DDIAHM O=C(NCCN1CCOCC1)c1c[n-]c2ccc(F)cc2c1=O ZINC000218179835 407512583 /nfs/dbraw/zinc/51/25/83/407512583.db2.gz LEKICHXBGFTFBG-UHFFFAOYSA-N -1 3 319.336 1.142 50 70 DDIAHM Cc1cccc2c(=O)c(C(=O)NCC[C@H]3CCOC3)c[n-]c12 ZINC000218494742 407520237 /nfs/dbraw/zinc/52/02/37/407520237.db2.gz ZCCOUUAUSZYSIE-LBPRGKRZSA-N -1 3 300.358 1.993 50 70 DDIAHM Cc1ccc2[nH]c([C@H](C)NC(=O)c3cnc(C)[n-]c3=O)nc2c1 ZINC000216957959 418560506 /nfs/dbraw/zinc/56/05/06/418560506.db2.gz BFOOAAMOKRXUNV-VIFPVBQESA-N -1 3 311.345 1.754 50 70 DDIAHM Cc1ccc2nc([C@H](C)NC(=O)c3cnc(C)[n-]c3=O)[nH]c2c1 ZINC000216957959 418560511 /nfs/dbraw/zinc/56/05/11/418560511.db2.gz BFOOAAMOKRXUNV-VIFPVBQESA-N -1 3 311.345 1.754 50 70 DDIAHM CCc1nc(C)c(CC(=O)N[C@H](C)c2c(C)n[nH]c2C)c(=O)[n-]1 ZINC000217607465 407505635 /nfs/dbraw/zinc/50/56/35/407505635.db2.gz KJQWULGFKCBCEQ-SECBINFHSA-N -1 3 317.393 1.401 50 70 DDIAHM Cc1nnsc1CNC(=O)c1cc(CC(C)C)nc(=O)[n-]1 ZINC000218756846 407520993 /nfs/dbraw/zinc/52/09/93/407520993.db2.gz IBCJLSQLOJPOQG-UHFFFAOYSA-N -1 3 307.379 1.058 50 70 DDIAHM Cc1nc(C)c(CC(=O)N[C@@H](C)Cc2cccnc2)c(=O)[n-]1 ZINC000217411135 407501791 /nfs/dbraw/zinc/50/17/91/407501791.db2.gz WGXIEMNNBJWAKR-JTQLQIEISA-N -1 3 300.362 1.072 50 70 DDIAHM O=S(=O)([N-][C@@H]1COCC[C@@H]1Oc1cccc(F)c1)C1CC1 ZINC000218301382 407516334 /nfs/dbraw/zinc/51/63/34/407516334.db2.gz HWWPTTZFTMXRQT-KGLIPLIRSA-N -1 3 315.366 1.444 50 70 DDIAHM CCCc1nnsc1C(=O)NCCc1cc(=O)[n-]c(C)n1 ZINC000218349804 407515133 /nfs/dbraw/zinc/51/51/33/407515133.db2.gz PGZAPHOEUIWVKB-UHFFFAOYSA-N -1 3 307.379 1.267 50 70 DDIAHM O=C(CN1CC(=O)[N-]C1=O)N1CC[C@@H](c2cccc(Cl)c2)C1 ZINC000217393031 407500587 /nfs/dbraw/zinc/50/05/87/407500587.db2.gz SESSBMHVOIVDGP-LLVKDONJSA-N -1 3 321.764 1.208 50 70 DDIAHM CCc1nc(C)c(CC(=O)N[C@@H](C)c2c(C)n[nH]c2C)c(=O)[n-]1 ZINC000217607365 407504229 /nfs/dbraw/zinc/50/42/29/407504229.db2.gz KJQWULGFKCBCEQ-VIFPVBQESA-N -1 3 317.393 1.401 50 70 DDIAHM O=C(NC1CCN(C[C@H]2CCCO2)CC1)c1cccc(F)c1[O-] ZINC000218699060 407521114 /nfs/dbraw/zinc/52/11/14/407521114.db2.gz AVSCYTWUOPFMJY-CYBMUJFWSA-N -1 3 322.380 1.905 50 70 DDIAHM Cc1nc(C)c(CC(=O)N[C@H]2C[C@@H](c3cc(=O)[n-]cn3)C2)s1 ZINC000218316767 407516564 /nfs/dbraw/zinc/51/65/64/407516564.db2.gz NUDDREBHRMEJNN-XYPYZODXSA-N -1 3 318.402 1.448 50 70 DDIAHM Cc1cc(=O)c([O-])c([C@@H](CC(N)=O)c2ccc3c(c2)OCO3)o1 ZINC000217634057 407504331 /nfs/dbraw/zinc/50/43/31/407504331.db2.gz YQCGDRMPQHSZTB-JTQLQIEISA-N -1 3 317.297 1.390 50 70 DDIAHM CN(C)Cc1ccccc1CN(C)C(=O)c1cnc[n-]c1=O ZINC000218286622 407515951 /nfs/dbraw/zinc/51/59/51/407515951.db2.gz OBXXCVGKKKPHKX-UHFFFAOYSA-N -1 3 300.362 1.104 50 70 DDIAHM Cc1cc(=O)c([O-])c([C@H](CC(N)=O)c2ccc3c(c2)OCO3)o1 ZINC000217633980 407504790 /nfs/dbraw/zinc/50/47/90/407504790.db2.gz YQCGDRMPQHSZTB-SNVBAGLBSA-N -1 3 317.297 1.390 50 70 DDIAHM CSc1ncc(CNC(=O)c2ccc3n[n-]nc3c2)n1C ZINC000218611061 257273987 /nfs/dbraw/zinc/27/39/87/257273987.db2.gz CPWICPWOXDXGQE-UHFFFAOYSA-N -1 3 302.363 1.343 50 70 DDIAHM CCn1ncnc1[C@H](NC(=O)c1ccc2n[n-]nc2c1)C1CC1 ZINC000218187942 407512064 /nfs/dbraw/zinc/51/20/64/407512064.db2.gz LFCVNGAWXZEGFC-CYBMUJFWSA-N -1 3 311.349 1.450 50 70 DDIAHM O=c1cc([C@H]2C[C@H](Nc3ncnc4nc[nH]c43)C2)nc(C2CC2)[n-]1 ZINC000218309153 407515548 /nfs/dbraw/zinc/51/55/48/407515548.db2.gz FQHVZJYECYAQIT-AOOOYVTPSA-N -1 3 323.360 1.672 50 70 DDIAHM Cc1ccc(CCNC(=O)c2cc(CC(C)C)nc(=O)[n-]2)o1 ZINC000217192252 484144373 /nfs/dbraw/zinc/14/43/73/484144373.db2.gz KTZRBBDGFCVNDI-UHFFFAOYSA-N -1 3 303.362 1.842 50 70 DDIAHM CCCCS(=O)(=O)[N-][C@@H]1COCC[C@@H]1OCC=C(C)C ZINC000218042029 484146917 /nfs/dbraw/zinc/14/69/17/484146917.db2.gz DWHYVNJGECENAD-KGLIPLIRSA-N -1 3 305.440 1.846 50 70 DDIAHM CC[C@H](NC(=O)c1cc(C(C)(C)C)nc(=O)[n-]1)c1cnn(C)c1 ZINC000218554376 333393680 /nfs/dbraw/zinc/39/36/80/333393680.db2.gz OIRDYOYEGWURKB-NSHDSACASA-N -1 3 317.393 1.682 50 70 DDIAHM CC(C)Cc1cc(C(=O)N(C)C[C@H]2CCCCO2)[n-]c(=O)n1 ZINC000217004032 407499006 /nfs/dbraw/zinc/49/90/06/407499006.db2.gz QBTOKJXHFYQVCB-CYBMUJFWSA-N -1 3 307.394 1.610 50 70 DDIAHM CCCn1cc(CNC(=O)c2[n-]c(=O)nc3ccccc32)cn1 ZINC000218315369 407516998 /nfs/dbraw/zinc/51/69/98/407516998.db2.gz BKRHYDRYCAGERH-UHFFFAOYSA-N -1 3 311.345 1.460 50 70 DDIAHM Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cnc(C)[n-]c3=O)nc2c1 ZINC000216957943 418560351 /nfs/dbraw/zinc/56/03/51/418560351.db2.gz BFOOAAMOKRXUNV-SECBINFHSA-N -1 3 311.345 1.754 50 70 DDIAHM Cc1ccc2nc([C@@H](C)NC(=O)c3cnc(C)[n-]c3=O)[nH]c2c1 ZINC000216957943 418560355 /nfs/dbraw/zinc/56/03/55/418560355.db2.gz BFOOAAMOKRXUNV-SECBINFHSA-N -1 3 311.345 1.754 50 70 DDIAHM CCc1nc(C)c(CC(=O)N[C@@H]2COc3ccccc32)c(=O)[n-]1 ZINC000218613793 257273949 /nfs/dbraw/zinc/27/39/49/257273949.db2.gz PDONXOIVCMQNJQ-CYBMUJFWSA-N -1 3 313.357 1.433 50 70 DDIAHM CCC(CC)([N-]S(=O)(=O)c1ccc(Cl)cc1F)C(N)=O ZINC000161220809 408573915 /nfs/dbraw/zinc/57/39/15/408573915.db2.gz JSYNWCDCVVRSQW-UHFFFAOYSA-N -1 3 322.789 1.802 50 70 DDIAHM CC[C@@H](NC(=O)c1cc(C(C)(C)C)nc(=O)[n-]1)c1cnn(C)c1 ZINC000218554303 333393838 /nfs/dbraw/zinc/39/38/38/333393838.db2.gz OIRDYOYEGWURKB-LLVKDONJSA-N -1 3 317.393 1.682 50 70 DDIAHM