smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(C(C)C)cc2)C3)cnn1C ZINC000011933059 204362678 /nfs/dbraw/zinc/36/26/78/204362678.db2.gz IJGLKYMUSHEZNG-XMMPIXPASA-N 2 2 380.580 4.340 10 0 GIAELP Cc1c(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2ccc(C(C)C)cc2)C3)cnn1C ZINC000011933059 204362683 /nfs/dbraw/zinc/36/26/83/204362683.db2.gz IJGLKYMUSHEZNG-XMMPIXPASA-N 2 2 380.580 4.340 10 0 GIAELP Cc1c(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)cnn1C ZINC000011933059 204362686 /nfs/dbraw/zinc/36/26/86/204362686.db2.gz IJGLKYMUSHEZNG-XMMPIXPASA-N 2 2 380.580 4.340 10 0 GIAELP Cc1c(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)cnn1C ZINC000011933059 204362691 /nfs/dbraw/zinc/36/26/91/204362691.db2.gz IJGLKYMUSHEZNG-XMMPIXPASA-N 2 2 380.580 4.340 10 0 GIAELP Cc1[nH+]cnc(N2CCC([C@@H]3CC[N@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122414 205307648 /nfs/dbraw/zinc/30/76/48/205307648.db2.gz PNNLMZRSRUGZKQ-HXUWFJFHSA-N 2 2 384.955 4.485 10 0 GIAELP Cc1[nH+]cnc(N2CCC([C@@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122414 205307653 /nfs/dbraw/zinc/30/76/53/205307653.db2.gz PNNLMZRSRUGZKQ-HXUWFJFHSA-N 2 2 384.955 4.485 10 0 GIAELP c1ccc2cc(C[N@H+]3CCOc4ccc(C[NH+]5CCOCC5)cc4C3)ccc2c1 ZINC000012167762 221161969 /nfs/dbraw/zinc/16/19/69/221161969.db2.gz FMMSTRFBQNWMLX-UHFFFAOYSA-N 2 2 388.511 4.067 10 0 GIAELP c1ccc2cc(C[N@@H+]3CCOc4ccc(C[NH+]5CCOCC5)cc4C3)ccc2c1 ZINC000012167762 221161972 /nfs/dbraw/zinc/16/19/72/221161972.db2.gz FMMSTRFBQNWMLX-UHFFFAOYSA-N 2 2 388.511 4.067 10 0 GIAELP Cc1c[nH]c(CC[NH2+]Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)[nH+]1 ZINC000011663411 204349905 /nfs/dbraw/zinc/34/99/05/204349905.db2.gz HYNDEBBGYDBODO-UHFFFAOYSA-N 2 2 389.478 4.351 10 0 GIAELP C[C@@H](C1CC[NH+](Cc2nc(Cc3ccccc3Cl)no2)CC1)[NH+]1CCCC1 ZINC000012030075 204367612 /nfs/dbraw/zinc/36/76/12/204367612.db2.gz FAMFPYTZTGPXAJ-INIZCTEOSA-N 2 2 388.943 4.010 10 0 GIAELP COc1ccc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041118 /nfs/dbraw/zinc/04/11/18/205041118.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 2 2 384.495 4.028 10 0 GIAELP COc1ccc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041122 /nfs/dbraw/zinc/04/11/22/205041122.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 2 2 384.495 4.028 10 0 GIAELP COc1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041125 /nfs/dbraw/zinc/04/11/25/205041125.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 2 2 384.495 4.028 10 0 GIAELP COc1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041129 /nfs/dbraw/zinc/04/11/29/205041129.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 2 2 384.495 4.028 10 0 GIAELP CC(C)c1cc(N2CCC(C[NH3+])CC2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684626 519833176 /nfs/dbraw/zinc/83/31/76/519833176.db2.gz AZJYLVSTRCBMTD-UHFFFAOYSA-N 2 2 378.442 4.461 10 0 GIAELP COC(=O)c1ccc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccccc2F)C3)cc1 ZINC000055252505 206210506 /nfs/dbraw/zinc/21/05/06/206210506.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 2 2 396.506 4.100 10 0 GIAELP COC(=O)c1ccc(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccccc2F)C3)cc1 ZINC000055252505 206210510 /nfs/dbraw/zinc/21/05/10/206210510.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 2 2 396.506 4.100 10 0 GIAELP COC(=O)c1ccc(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2ccccc2F)C3)cc1 ZINC000055252505 206210513 /nfs/dbraw/zinc/21/05/13/206210513.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 2 2 396.506 4.100 10 0 GIAELP COC(=O)c1ccc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2ccccc2F)C3)cc1 ZINC000055252505 206210517 /nfs/dbraw/zinc/21/05/17/206210517.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 2 2 396.506 4.100 10 0 GIAELP CCCCNc1nc2c(c[nH+]1)c(-c1ccc(F)cc1)nn2C[C@H]1CC[C@H]([NH3+])CC1 ZINC000101508966 570283828 /nfs/dbraw/zinc/28/38/28/570283828.db2.gz OGEBRHQLRGFBNV-RHNCMZPLSA-N 2 2 396.514 4.362 10 0 GIAELP Cc1c([C@@H](C)[NH2+]C2CC[NH+](Cc3ccccn3)CC2)cnn1-c1cccc(F)c1 ZINC000011662619 204349178 /nfs/dbraw/zinc/34/91/78/204349178.db2.gz YPUQFXAJHDPBNL-QGZVFWFLSA-N 2 2 393.510 4.030 10 0 GIAELP FC(F)(F)c1ccc(-c2[nH+]ccn2C2CC[NH+](C3CCOCC3)CC2)cc1 ZINC000077555183 205365578 /nfs/dbraw/zinc/36/55/78/205365578.db2.gz VNIQPVZWQPUNNU-UHFFFAOYSA-N 2 2 379.426 4.385 10 0 GIAELP O=C(c1cc2c(s1)C[N@@H+](C1CCCC1)C2)N1CC[NH+](C2CCCCC2)CC1 ZINC000065238975 222114567 /nfs/dbraw/zinc/11/45/67/222114567.db2.gz DEEZNUYQEOTRKC-UHFFFAOYSA-N 2 2 387.593 4.097 10 0 GIAELP O=C(c1cc2c(s1)C[N@H+](C1CCCC1)C2)N1CC[NH+](C2CCCCC2)CC1 ZINC000065238975 222114573 /nfs/dbraw/zinc/11/45/73/222114573.db2.gz DEEZNUYQEOTRKC-UHFFFAOYSA-N 2 2 387.593 4.097 10 0 GIAELP CCCc1cc(N2CCC(C[NH3+])CC2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684628 521368306 /nfs/dbraw/zinc/36/83/06/521368306.db2.gz WHHLNWRGHOZIGA-UHFFFAOYSA-N 2 2 378.442 4.290 10 0 GIAELP CCc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(NCC2CC[NH2+]CC2)c1C ZINC000073684402 522144594 /nfs/dbraw/zinc/14/45/94/522144594.db2.gz LSTSQBXBRJHCCZ-UHFFFAOYSA-N 2 2 378.442 4.445 10 0 GIAELP CCc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(NC[C@H]2CCC[NH2+]C2)c1C ZINC000073684971 522145212 /nfs/dbraw/zinc/14/52/12/522145212.db2.gz VMOWQDOHKSUBMN-AWEZNQCLSA-N 2 2 378.442 4.445 10 0 GIAELP CCc1c(C)[nH+]c(-c2ccc(C(F)(F)F)cc2)nc1NC[C@H]1CCC[NH2+]C1 ZINC000073684964 523708311 /nfs/dbraw/zinc/70/83/11/523708311.db2.gz UCQIUALXHNTHIB-AWEZNQCLSA-N 2 2 378.442 4.445 10 0 GIAELP c1ccc(CC[N@@H+]2CCC[C@]3(CC[NH+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840927 221131346 /nfs/dbraw/zinc/13/13/46/221131346.db2.gz ZDOACAQBTZYMMC-QHCPKHFHSA-N 2 2 392.572 4.222 10 0 GIAELP c1ccc(CC[N@H+]2CCC[C@]3(CC[NH+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840927 221131351 /nfs/dbraw/zinc/13/13/51/221131351.db2.gz ZDOACAQBTZYMMC-QHCPKHFHSA-N 2 2 392.572 4.222 10 0 GIAELP c1ccc(CC[NH+]2CCC[C@]3(CC[N@H+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840927 221131354 /nfs/dbraw/zinc/13/13/54/221131354.db2.gz ZDOACAQBTZYMMC-QHCPKHFHSA-N 2 2 392.572 4.222 10 0 GIAELP c1ccc(CC[NH+]2CCC[C@]3(CC[N@@H+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840927 221131356 /nfs/dbraw/zinc/13/13/56/221131356.db2.gz ZDOACAQBTZYMMC-QHCPKHFHSA-N 2 2 392.572 4.222 10 0 GIAELP CCc1c(C)[nH+]c(-c2ccc(C(F)(F)F)cc2)nc1N1CCC(C[NH3+])CC1 ZINC000073684638 523708707 /nfs/dbraw/zinc/70/87/07/523708707.db2.gz ZGUUSILUBFVCGD-UHFFFAOYSA-N 2 2 378.442 4.208 10 0 GIAELP CCc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(NC[C@@H]2CCC[NH2+]C2)c1C ZINC000073684968 522144476 /nfs/dbraw/zinc/14/44/76/522144476.db2.gz VMOWQDOHKSUBMN-CQSZACIVSA-N 2 2 378.442 4.445 10 0 GIAELP CCc1ccc(C[N@H+](CCOC)C[C@H]2CCC[NH+](C3Cc4ccccc4C3)C2)o1 ZINC000014947850 210132074 /nfs/dbraw/zinc/13/20/74/210132074.db2.gz UZIPGEBVFNMUIB-HXUWFJFHSA-N 2 2 396.575 4.170 10 0 GIAELP CCc1ccc(C[N@@H+](CCOC)C[C@H]2CCC[NH+](C3Cc4ccccc4C3)C2)o1 ZINC000014947850 210132078 /nfs/dbraw/zinc/13/20/78/210132078.db2.gz UZIPGEBVFNMUIB-HXUWFJFHSA-N 2 2 396.575 4.170 10 0 GIAELP CCc1ccc(C[NH+](CCOC)C[C@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)o1 ZINC000014947850 210132082 /nfs/dbraw/zinc/13/20/82/210132082.db2.gz UZIPGEBVFNMUIB-HXUWFJFHSA-N 2 2 396.575 4.170 10 0 GIAELP CCc1ccc(C[NH+](CCOC)C[C@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)o1 ZINC000014947850 210132085 /nfs/dbraw/zinc/13/20/85/210132085.db2.gz UZIPGEBVFNMUIB-HXUWFJFHSA-N 2 2 396.575 4.170 10 0 GIAELP c1ccc(C(C[NH+]2CCC([NH2+]CCC[NH+]3CCCC3)CC2)c2ccccc2)cc1 ZINC000028125863 209244614 /nfs/dbraw/zinc/24/46/14/209244614.db2.gz RWISZAZZYOAVGM-UHFFFAOYSA-N 3 2 391.603 4.358 10 0 GIAELP CCc1ccc(C[N@H+](CCOC)C[C@@H]2CCC[NH+](C3Cc4ccccc4C3)C2)o1 ZINC000014947847 210132335 /nfs/dbraw/zinc/13/23/35/210132335.db2.gz UZIPGEBVFNMUIB-FQEVSTJZSA-N 2 2 396.575 4.170 10 0 GIAELP CCc1ccc(C[N@@H+](CCOC)C[C@@H]2CCC[NH+](C3Cc4ccccc4C3)C2)o1 ZINC000014947847 210132340 /nfs/dbraw/zinc/13/23/40/210132340.db2.gz UZIPGEBVFNMUIB-FQEVSTJZSA-N 2 2 396.575 4.170 10 0 GIAELP CCc1ccc(C[NH+](CCOC)C[C@@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)o1 ZINC000014947847 210132345 /nfs/dbraw/zinc/13/23/45/210132345.db2.gz UZIPGEBVFNMUIB-FQEVSTJZSA-N 2 2 396.575 4.170 10 0 GIAELP CCc1ccc(C[NH+](CCOC)C[C@@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)o1 ZINC000014947847 210132350 /nfs/dbraw/zinc/13/23/50/210132350.db2.gz UZIPGEBVFNMUIB-FQEVSTJZSA-N 2 2 396.575 4.170 10 0 GIAELP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(Oc3ccccc3)c2)CC[C@H]1[NH+](C)C ZINC000299778006 212035470 /nfs/dbraw/zinc/03/54/70/212035470.db2.gz OZWWAWKVOABVAN-NZQKXSOJSA-N 2 2 396.531 4.184 10 0 GIAELP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(Oc3ccccc3)c2)CC[C@H]1[NH+](C)C ZINC000299778006 212035473 /nfs/dbraw/zinc/03/54/73/212035473.db2.gz OZWWAWKVOABVAN-NZQKXSOJSA-N 2 2 396.531 4.184 10 0 GIAELP Cc1[nH+]cnc(N2CCC([C@H]3CC[N@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122415 211071615 /nfs/dbraw/zinc/07/16/15/211071615.db2.gz PNNLMZRSRUGZKQ-FQEVSTJZSA-N 2 2 384.955 4.485 10 0 GIAELP Cc1[nH+]cnc(N2CCC([C@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122415 211071618 /nfs/dbraw/zinc/07/16/18/211071618.db2.gz PNNLMZRSRUGZKQ-FQEVSTJZSA-N 2 2 384.955 4.485 10 0 GIAELP CC[N@@H+](Cc1cccc2c1OCO2)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000015070125 221329862 /nfs/dbraw/zinc/32/98/62/221329862.db2.gz WDBUEJUIEXAHSN-HXUWFJFHSA-N 2 2 398.522 4.331 10 0 GIAELP CC[N@H+](Cc1cccc2c1OCO2)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000015070125 221329864 /nfs/dbraw/zinc/32/98/64/221329864.db2.gz WDBUEJUIEXAHSN-HXUWFJFHSA-N 2 2 398.522 4.331 10 0 GIAELP CC[NH+](Cc1cccc2c1OCO2)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000015070125 221329868 /nfs/dbraw/zinc/32/98/68/221329868.db2.gz WDBUEJUIEXAHSN-HXUWFJFHSA-N 2 2 398.522 4.331 10 0 GIAELP CC[NH+](Cc1cccc2c1OCO2)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000015070125 221329869 /nfs/dbraw/zinc/32/98/69/221329869.db2.gz WDBUEJUIEXAHSN-HXUWFJFHSA-N 2 2 398.522 4.331 10 0 GIAELP COC(=O)c1ccc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccccc2F)C3)cc1 ZINC000055252504 222017327 /nfs/dbraw/zinc/01/73/27/222017327.db2.gz LUQDHILYRBXXNN-DEOSSOPVSA-N 2 2 396.506 4.100 10 0 GIAELP COC(=O)c1ccc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccccc2F)C3)cc1 ZINC000055252504 222017332 /nfs/dbraw/zinc/01/73/32/222017332.db2.gz LUQDHILYRBXXNN-DEOSSOPVSA-N 2 2 396.506 4.100 10 0 GIAELP COC(=O)c1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2ccccc2F)C3)cc1 ZINC000055252504 222017338 /nfs/dbraw/zinc/01/73/38/222017338.db2.gz LUQDHILYRBXXNN-DEOSSOPVSA-N 2 2 396.506 4.100 10 0 GIAELP COC(=O)c1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2ccccc2F)C3)cc1 ZINC000055252504 222017341 /nfs/dbraw/zinc/01/73/41/222017341.db2.gz LUQDHILYRBXXNN-DEOSSOPVSA-N 2 2 396.506 4.100 10 0 GIAELP c1ccc(CC[N@@H+]2CCC[C@@]3(CC[NH+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840925 221131084 /nfs/dbraw/zinc/13/10/84/221131084.db2.gz ZDOACAQBTZYMMC-HSZRJFAPSA-N 2 2 392.572 4.222 10 0 GIAELP c1ccc(CC[N@H+]2CCC[C@@]3(CC[NH+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840925 221131087 /nfs/dbraw/zinc/13/10/87/221131087.db2.gz ZDOACAQBTZYMMC-HSZRJFAPSA-N 2 2 392.572 4.222 10 0 GIAELP c1ccc(CC[NH+]2CCC[C@@]3(CC[N@H+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840925 221131089 /nfs/dbraw/zinc/13/10/89/221131089.db2.gz ZDOACAQBTZYMMC-HSZRJFAPSA-N 2 2 392.572 4.222 10 0 GIAELP c1ccc(CC[NH+]2CCC[C@@]3(CC[N@@H+](Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840925 221131092 /nfs/dbraw/zinc/13/10/92/221131092.db2.gz ZDOACAQBTZYMMC-HSZRJFAPSA-N 2 2 392.572 4.222 10 0 GIAELP C[C@H](C1CC[NH+](Cc2nc(Cc3ccccc3Cl)no2)CC1)[NH+]1CCCC1 ZINC000012030081 221143935 /nfs/dbraw/zinc/14/39/35/221143935.db2.gz FAMFPYTZTGPXAJ-MRXNPFEDSA-N 2 2 388.943 4.010 10 0 GIAELP CCc1c(C)[nH+]c(-c2ccc(C(F)(F)F)cc2)nc1NCC1CC[NH2+]CC1 ZINC000073684397 523708105 /nfs/dbraw/zinc/70/81/05/523708105.db2.gz ZKTOMQINIGBBDD-UHFFFAOYSA-N 2 2 378.442 4.445 10 0 GIAELP CCc1c(C)[nH+]c(-c2ccc(C(F)(F)F)cc2)nc1NC[C@@H]1CCC[NH2+]C1 ZINC000073684959 523707522 /nfs/dbraw/zinc/70/75/22/523707522.db2.gz UCQIUALXHNTHIB-CQSZACIVSA-N 2 2 378.442 4.445 10 0 GIAELP CCCCNc1nc2c(c[nH+]1)c(-c1ccc(F)cc1)nn2C[C@H]1CC[C@H]([NH3+])CC1 ZINC000254077925 570484682 /nfs/dbraw/zinc/48/46/82/570484682.db2.gz OGEBRHQLRGFBNV-RZDIXWSQSA-N 2 2 396.514 4.362 10 0 GIAELP CCc1[nH]c(C[N@H+](C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)c(C)[nH+]1 ZINC000012430230 221192319 /nfs/dbraw/zinc/19/23/19/221192319.db2.gz CERIDMFGJBZKKV-UHFFFAOYSA-N 3 2 388.987 4.320 10 0 GIAELP