smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(CN[C@@H](C)c2cccc(Cl)c2)c1O ZINC000021811282 182291820 /nfs/dbraw/zinc/29/18/20/182291820.db2.gz JLOMTXQREXXKPT-LBPRGKRZSA-N 0 3 305.805 4.295 10 10 DICEHN CCOc1cccc(C[NH2+][C@@H](C)c2cccc(Cl)c2)c1[O-] ZINC000021811282 182291821 /nfs/dbraw/zinc/29/18/21/182291821.db2.gz JLOMTXQREXXKPT-LBPRGKRZSA-N 0 3 305.805 4.295 10 10 DICEHN CCCOc1ccc([C@@H](C)[NH2+]Cc2cc(OC)ccc2[O-])cc1 ZINC000180895165 520414893 /nfs/dbraw/zinc/41/48/93/520414893.db2.gz OEVJEDAIXOIOBX-CQSZACIVSA-N 0 3 315.413 4.040 10 10 DICEHN CCCOc1ccc([C@@H](C)NCc2cc(OC)ccc2O)cc1 ZINC000180895165 520414898 /nfs/dbraw/zinc/41/48/98/520414898.db2.gz OEVJEDAIXOIOBX-CQSZACIVSA-N 0 3 315.413 4.040 10 10 DICEHN COc1ccc([C@@H](C)[NH2+][C@H](C)c2ccccc2Cl)c([O-])c1 ZINC000019985100 182173940 /nfs/dbraw/zinc/17/39/40/182173940.db2.gz GAHNAOHLTKIOCZ-VXGBXAGGSA-N 0 3 305.805 4.466 10 10 DICEHN C[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccccc1O ZINC000183489000 337191890 /nfs/dbraw/zinc/19/18/90/337191890.db2.gz QKOJHDMBEJGQDM-YWZLYKJASA-N 0 3 304.393 4.227 10 10 DICEHN Cc1ccc([C@H](C)[NH2+][C@@H](c2ccccc2)[C@H]2CCCO2)c([O-])c1 ZINC000248485999 337565587 /nfs/dbraw/zinc/56/55/87/337565587.db2.gz FJJAIQTZTAGOGV-BEVDRBHNSA-N 0 3 311.425 4.272 10 10 DICEHN CCCOc1ccc([C@H](C)[NH2+]Cc2cc(OC)ccc2[O-])cc1 ZINC000180895178 520428553 /nfs/dbraw/zinc/42/85/53/520428553.db2.gz OEVJEDAIXOIOBX-AWEZNQCLSA-N 0 3 315.413 4.040 10 10 DICEHN CCCOc1ccc([C@H](C)NCc2cc(OC)ccc2O)cc1 ZINC000180895178 520428558 /nfs/dbraw/zinc/42/85/58/520428558.db2.gz OEVJEDAIXOIOBX-AWEZNQCLSA-N 0 3 315.413 4.040 10 10 DICEHN [O-]c1ccccc1C[NH2+][C@H]1CC2(CCCC2)Oc2ccccc21 ZINC000131265694 526373594 /nfs/dbraw/zinc/37/35/94/526373594.db2.gz SESQXSREJIFAFZ-KRWDZBQOSA-N 0 3 309.409 4.318 10 10 DICEHN COc1ccc([C@H](C)[NH2+][C@H](C)c2ccccc2Cl)c([O-])c1 ZINC000019985104 182173969 /nfs/dbraw/zinc/17/39/69/182173969.db2.gz GAHNAOHLTKIOCZ-NEPJUHHUSA-N 0 3 305.805 4.466 10 10 DICEHN COc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccccc2Cl)c([O-])c1 ZINC000019985092 182173532 /nfs/dbraw/zinc/17/35/32/182173532.db2.gz GAHNAOHLTKIOCZ-NWDGAFQWSA-N 0 3 305.805 4.466 10 10 DICEHN COc1ccc([C@H](C)[NH2+][C@@H](C)c2ccccc2Cl)c([O-])c1 ZINC000019985096 182173893 /nfs/dbraw/zinc/17/38/93/182173893.db2.gz GAHNAOHLTKIOCZ-RYUDHWBXSA-N 0 3 305.805 4.466 10 10 DICEHN C[C@@H](N[C@H](c1ccccc1)c1cccnc1)c1ccccc1O ZINC000183489052 337191858 /nfs/dbraw/zinc/19/18/58/337191858.db2.gz QKOJHDMBEJGQDM-FOIQADDNSA-N 0 3 304.393 4.227 10 10 DICEHN Cc1ccc([O-])c([C@H](C)[NH2+]C2CCN(c3cccs3)CC2)c1 ZINC000185692298 337250206 /nfs/dbraw/zinc/25/02/06/337250206.db2.gz FZFORZVEIDFJPE-AWEZNQCLSA-N 0 3 316.470 4.082 10 10 DICEHN Cc1cccc2c1OCC[C@@H]2[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000188947261 337276762 /nfs/dbraw/zinc/27/67/62/337276762.db2.gz MZJLQIWAEYLYIN-IBGZPJMESA-N 0 3 319.404 4.467 10 10 DICEHN [O-]c1ccc2ccccc2c1C[NH2+][C@H]1CCOc2ccc(F)cc21 ZINC000189584727 337280444 /nfs/dbraw/zinc/28/04/44/337280444.db2.gz ZIFKOJNDESENJB-SFHVURJKSA-N 0 3 323.367 4.298 10 10 DICEHN [O-]c1ccc2ccccc2c1C[NH2+][C@H]1CCOc2c(F)cccc21 ZINC000191120481 337294189 /nfs/dbraw/zinc/29/41/89/337294189.db2.gz WMRREQDYZVXRRZ-SFHVURJKSA-N 0 3 323.367 4.298 10 10 DICEHN COc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(C)cc2[O-])cc1OC ZINC000194350320 338515835 /nfs/dbraw/zinc/51/58/35/338515835.db2.gz ZYVSGSQGUKXEOP-UONOGXRCSA-N 0 3 315.413 4.130 10 10 DICEHN Cc1ccc([O-])c([C@@H](C)[NH2+]C2CCN(c3cccs3)CC2)c1 ZINC000185692279 337250172 /nfs/dbraw/zinc/25/01/72/337250172.db2.gz FZFORZVEIDFJPE-CQSZACIVSA-N 0 3 316.470 4.082 10 10 DICEHN C[C@H]([NH2+]Cc1ccccc1)c1cc2c(cc1[O-])OC(C)(C)C=C2 ZINC000096932126 185392487 /nfs/dbraw/zinc/39/24/87/185392487.db2.gz BKTBRJMYHRKCFT-AWEZNQCLSA-N 0 3 309.409 4.427 10 10 DICEHN OCc1cc(O)cc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000150276277 186055942 /nfs/dbraw/zinc/05/59/42/186055942.db2.gz GRIKLJLYWZNHEW-UHFFFAOYSA-N 0 3 316.360 4.330 10 10 DICEHN NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000005422212 181242518 /nfs/dbraw/zinc/24/25/18/181242518.db2.gz QTWNXHPBFYHFQH-UHFFFAOYSA-N 0 3 313.360 4.231 10 10 DICEHN C[C@H](N[C@H](c1ccccc1)c1cccnc1)c1ccccc1O ZINC000183489038 337191837 /nfs/dbraw/zinc/19/18/37/337191837.db2.gz QKOJHDMBEJGQDM-MGPUTAFESA-N 0 3 304.393 4.227 10 10 DICEHN C[C@@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccccc1O ZINC000183489017 337191902 /nfs/dbraw/zinc/19/19/02/337191902.db2.gz QKOJHDMBEJGQDM-QRWLVFNGSA-N 0 3 304.393 4.227 10 10 DICEHN Cc1ccc(-c2cc(C([O-])=C[N+]#N)c3cc(C)cc(C)c3n2)cc1 ZINC000584603916 337371350 /nfs/dbraw/zinc/37/13/50/337371350.db2.gz WDDVWYPVIODMHW-UHFFFAOYSA-N 0 3 315.376 4.310 10 10 DICEHN CC[C@H]([NH2+][C@H](c1ccccc1)[C@H]1CCCO1)c1ccccc1[O-] ZINC000248587115 337565835 /nfs/dbraw/zinc/56/58/35/337565835.db2.gz YBBOHKMSAXHUAL-DFQSSKMNSA-N 0 3 311.425 4.353 10 10 DICEHN CC[C@@H]([NH2+][C@H](C)c1cc(C)ccc1[O-])c1cccc([N+](=O)[O-])c1 ZINC000185653882 522936765 /nfs/dbraw/zinc/93/67/65/522936765.db2.gz YZSGLSSNDJFWPX-CXAGYDPISA-N 0 3 314.385 4.411 10 10 DICEHN c1ccc(CNCc2ccc(N3Cc4ccccc4C3)cc2)cc1 ZINC000072236217 191080491 /nfs/dbraw/zinc/08/04/91/191080491.db2.gz CMZRNVDADDQGJA-UHFFFAOYSA-N 0 3 314.432 4.497 10 10 DICEHN Cc1ccc([C@@H](C)[NH2+]C2CCN(c3cccs3)CC2)c([O-])c1 ZINC000185692763 337250248 /nfs/dbraw/zinc/25/02/48/337250248.db2.gz TZSWSNZIPJBMPO-CQSZACIVSA-N 0 3 316.470 4.082 10 10 DICEHN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1CCOc2ccc(F)cc21 ZINC000189584707 337280377 /nfs/dbraw/zinc/28/03/77/337280377.db2.gz ZIFKOJNDESENJB-GOSISDBHSA-N 0 3 323.367 4.298 10 10 DICEHN C[C@H]([NH2+][C@@H](c1ccccc1)[C@H]1CCCO1)c1cc(F)ccc1[O-] ZINC000248489895 337565667 /nfs/dbraw/zinc/56/56/67/337565667.db2.gz HSCHFRDMXFZESX-BKTGTZMESA-N 0 3 315.388 4.102 10 10 DICEHN NC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000005422265 181242371 /nfs/dbraw/zinc/24/23/71/181242371.db2.gz ZWKAHPSFZCHZIZ-UHFFFAOYSA-N 0 3 313.360 4.231 10 10 DICEHN COc1ccc([C@@H](C)[NH2+][C@@H](C)c2cc(C)ccc2[O-])cc1OC ZINC000194350857 338515838 /nfs/dbraw/zinc/51/58/38/338515838.db2.gz TXEXCESGSUINKS-KGLIPLIRSA-N 0 3 315.413 4.130 10 10 DICEHN CC[C@H]([NH2+][C@@H](CC)c1ccccc1[O-])c1cccc([N+](=O)[O-])c1 ZINC000156238902 522706154 /nfs/dbraw/zinc/70/61/54/522706154.db2.gz CZZCCDYKDUWLJU-IRXDYDNUSA-N 0 3 314.385 4.492 10 10 DICEHN C[C@H](NCc1ccc(O)cc1O)c1ccc(Cl)cc1Cl ZINC000019230658 182109683 /nfs/dbraw/zinc/10/96/83/182109683.db2.gz AVBRBPGJMJTEMZ-VIFPVBQESA-N 0 3 312.196 4.255 10 10 DICEHN COc1ccc([C@@H](C)[NH2+][C@H](C)c2cc(C)ccc2[O-])cc1OC ZINC000194350842 338515772 /nfs/dbraw/zinc/51/57/72/338515772.db2.gz TXEXCESGSUINKS-ZIAGYGMSSA-N 0 3 315.413 4.130 10 10 DICEHN CC[C@@H]([NH2+][C@@H](C)c1ccc(OC)c(OC)c1)c1ccccc1[O-] ZINC000194348809 338515777 /nfs/dbraw/zinc/51/57/77/338515777.db2.gz JPGXBIPNYRANKV-XJKSGUPXSA-N 0 3 315.413 4.211 10 10 DICEHN CC[C@H]([NH2+]C1CCN(c2cccs2)CC1)c1ccccc1[O-] ZINC000156324322 522564776 /nfs/dbraw/zinc/56/47/76/522564776.db2.gz QPUFYUYMAHDYKB-INIZCTEOSA-N 0 3 316.470 4.163 10 10 DICEHN CC[C@@H]([NH2+][C@@H](CC)c1ccccc1[O-])c1cccc([N+](=O)[O-])c1 ZINC000156239014 522918856 /nfs/dbraw/zinc/91/88/56/522918856.db2.gz CZZCCDYKDUWLJU-SJORKVTESA-N 0 3 314.385 4.492 10 10 DICEHN [O-]c1ccccc1C[NH2+][C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000131265477 526374155 /nfs/dbraw/zinc/37/41/55/526374155.db2.gz SESQXSREJIFAFZ-QGZVFWFLSA-N 0 3 309.409 4.318 10 10 DICEHN C[C@@H](NCc1ccc(O)cc1O)c1ccc(Cl)cc1Cl ZINC000019230657 182108772 /nfs/dbraw/zinc/10/87/72/182108772.db2.gz AVBRBPGJMJTEMZ-SECBINFHSA-N 0 3 312.196 4.255 10 10 DICEHN CC[C@@H]([NH2+][C@@H](CC)c1cccc([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000156239130 522919918 /nfs/dbraw/zinc/91/99/18/522919918.db2.gz CZZCCDYKDUWLJU-DLBZAZTESA-N 0 3 314.385 4.492 10 10 DICEHN CC[C@H]([NH2+][C@@H](C)c1ccc(OC)c(OC)c1)c1ccccc1[O-] ZINC000194348797 338515814 /nfs/dbraw/zinc/51/58/14/338515814.db2.gz JPGXBIPNYRANKV-BBRMVZONSA-N 0 3 315.413 4.211 10 10 DICEHN COc1ccc([C@H](C)[NH2+][C@H](C)c2cc(C)ccc2[O-])cc1OC ZINC000194350817 338515829 /nfs/dbraw/zinc/51/58/29/338515829.db2.gz TXEXCESGSUINKS-UONOGXRCSA-N 0 3 315.413 4.130 10 10 DICEHN Cc1ccc([C@H](C)[NH2+]C2CCN(c3cccs3)CC2)c([O-])c1 ZINC000185692782 337250346 /nfs/dbraw/zinc/25/03/46/337250346.db2.gz TZSWSNZIPJBMPO-AWEZNQCLSA-N 0 3 316.470 4.082 10 10 DICEHN Cc1cccc2c1OCC[C@H]2[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000188874702 337275867 /nfs/dbraw/zinc/27/58/67/337275867.db2.gz MZJLQIWAEYLYIN-LJQANCHMSA-N 0 3 319.404 4.467 10 10 DICEHN CC[C@@H]([NH2+]C1CCN(c2cccs2)CC1)c1ccccc1[O-] ZINC000156324454 522813063 /nfs/dbraw/zinc/81/30/63/522813063.db2.gz QPUFYUYMAHDYKB-MRXNPFEDSA-N 0 3 316.470 4.163 10 10 DICEHN CC[C@@H]([NH2+][C@H](CC)c1ccccc1[O-])c1cccc([N+](=O)[O-])c1 ZINC000156239242 522943348 /nfs/dbraw/zinc/94/33/48/522943348.db2.gz CZZCCDYKDUWLJU-IAGOWNOFSA-N 0 3 314.385 4.492 10 10 DICEHN C[C@H]([NH2+][C@H](c1ccccc1)[C@H]1CCCO1)c1cc(F)ccc1[O-] ZINC000248489896 337565642 /nfs/dbraw/zinc/56/56/42/337565642.db2.gz HSCHFRDMXFZESX-MJXNMMHHSA-N 0 3 315.388 4.102 10 10 DICEHN C[C@@H]([NH2+]Cc1ccccc1)c1cc2c(cc1[O-])OC(C)(C)C=C2 ZINC000096932127 185392585 /nfs/dbraw/zinc/39/25/85/185392585.db2.gz BKTBRJMYHRKCFT-CQSZACIVSA-N 0 3 309.409 4.427 10 10 DICEHN CCOc1cccc(C[N@@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1[O-] ZINC000006048454 181308023 /nfs/dbraw/zinc/30/80/23/181308023.db2.gz OADAEVSWRUEUBR-KXBFYZLASA-N 0 3 303.446 4.192 10 10 DICEHN CCOc1cccc(C[N@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1[O-] ZINC000006048454 181308025 /nfs/dbraw/zinc/30/80/25/181308025.db2.gz OADAEVSWRUEUBR-KXBFYZLASA-N 0 3 303.446 4.192 10 10 DICEHN Cc1ccc([C@H](C)[NH2+][C@H](c2ccccc2)[C@H]2CCCO2)c([O-])c1 ZINC000248486188 337565636 /nfs/dbraw/zinc/56/56/36/337565636.db2.gz FJJAIQTZTAGOGV-CWFSZBLJSA-N 0 3 311.425 4.272 10 10 DICEHN CC[C@H]([NH2+][C@@H](c1ccccc1)[C@H]1CCCO1)c1ccccc1[O-] ZINC000248587117 1046848366 /nfs/dbraw/zinc/84/83/66/1046848366.db2.gz YBBOHKMSAXHUAL-SXLOBPIMSA-N 0 3 311.425 4.353 10 10 DICEHN