smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCn1c(C)[nH+]c2ccccc21 ZINC000001684897 342708890 /nfs/dbraw/zinc/70/88/90/342708890.db2.gz LTLNGEUJJBFOGP-UHFFFAOYSA-N 2 2 245.370 3.077 40 0 BGABLP CC[NH+](CC)CCC[C@H](C)Nc1cccc[nH+]1 ZINC000001708758 342710501 /nfs/dbraw/zinc/71/05/01/342710501.db2.gz APSIOSFIDTXPHC-ZDUSSCGKSA-N 2 2 235.375 3.004 40 0 BGABLP CSC(=[NH2+])SCCSC(=[NH2+])SC ZINC000005515284 385038663 /nfs/dbraw/zinc/03/86/63/385038663.db2.gz KXEJUGKXJNZEEF-UHFFFAOYSA-N 2 2 240.444 3.048 40 0 BGABLP CC[NH+](CC)CCC[C@@H](C)Nc1cccc[nH+]1 ZINC000005561599 342765931 /nfs/dbraw/zinc/76/59/31/342765931.db2.gz APSIOSFIDTXPHC-CYBMUJFWSA-N 2 2 235.375 3.004 40 0 BGABLP CCCn1c2ccccc2[nH+]c1CCCCC[NH3+] ZINC000019734664 347268339 /nfs/dbraw/zinc/26/83/39/347268339.db2.gz JNZYKIZSHYBKDE-UHFFFAOYSA-N 2 2 245.370 3.118 40 0 BGABLP CC(C)[N@H+](Cc1ccccc1)C[C@@H]1CCCC[NH2+]1 ZINC000020072404 188006683 /nfs/dbraw/zinc/00/66/83/188006683.db2.gz MIFWXVSJISDBNY-INIZCTEOSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)[N@@H+](Cc1ccccc1)C[C@@H]1CCCC[NH2+]1 ZINC000020072404 188006682 /nfs/dbraw/zinc/00/66/82/188006682.db2.gz MIFWXVSJISDBNY-INIZCTEOSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)[N@H+](Cc1ccccc1)C[C@H]1CCCC[NH2+]1 ZINC000020072407 187317157 /nfs/dbraw/zinc/31/71/57/187317157.db2.gz MIFWXVSJISDBNY-MRXNPFEDSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)[N@@H+](Cc1ccccc1)C[C@H]1CCCC[NH2+]1 ZINC000020072407 187317156 /nfs/dbraw/zinc/31/71/56/187317156.db2.gz MIFWXVSJISDBNY-MRXNPFEDSA-N 2 2 246.398 3.039 40 0 BGABLP CC[N@@H+](CC1([NH3+])CCCCC1)C1CCCCC1 ZINC000020073399 388754578 /nfs/dbraw/zinc/75/45/78/388754578.db2.gz IPTFWQLWRJVADH-UHFFFAOYSA-N 2 2 238.419 3.303 40 0 BGABLP CC[N@H+](CC1([NH3+])CCCCC1)C1CCCCC1 ZINC000020073399 388754571 /nfs/dbraw/zinc/75/45/71/388754571.db2.gz IPTFWQLWRJVADH-UHFFFAOYSA-N 2 2 238.419 3.303 40 0 BGABLP CCCC[NH+](CCCC)C[C@@H]([NH3+])[C@@H](C)CC ZINC000020485801 388772887 /nfs/dbraw/zinc/77/28/87/388772887.db2.gz HWBASRAHRWRYJQ-UONOGXRCSA-N 2 2 228.424 3.262 40 0 BGABLP CCCC[NH+](CCCC)C[C@H]([NH3+])[C@@H](C)CC ZINC000020485804 388773021 /nfs/dbraw/zinc/77/30/21/388773021.db2.gz HWBASRAHRWRYJQ-KBPBESRZSA-N 2 2 228.424 3.262 40 0 BGABLP CCCC[NH+](CCCC)C[C@@H]([NH3+])[C@H](C)CC ZINC000020485807 385682755 /nfs/dbraw/zinc/68/27/55/385682755.db2.gz HWBASRAHRWRYJQ-ZIAGYGMSSA-N 2 2 228.424 3.262 40 0 BGABLP CCCC[NH+](CCCC)C[C@H]([NH3+])[C@H](C)CC ZINC000020485810 388773090 /nfs/dbraw/zinc/77/30/90/388773090.db2.gz HWBASRAHRWRYJQ-KGLIPLIRSA-N 2 2 228.424 3.262 40 0 BGABLP CCCC[NH+](CCCC)C[C@@H]([NH3+])CC(C)C ZINC000020485828 388773248 /nfs/dbraw/zinc/77/32/48/388773248.db2.gz FANBOYMPXGQXPR-AWEZNQCLSA-N 2 2 228.424 3.262 40 0 BGABLP CCCC[NH+](CCCC)C[C@H]([NH3+])CC(C)C ZINC000020485831 385682939 /nfs/dbraw/zinc/68/29/39/385682939.db2.gz FANBOYMPXGQXPR-CQSZACIVSA-N 2 2 228.424 3.262 40 0 BGABLP CCCC[NH+](CCCC)C[C@@H]1CCCC[NH2+]1 ZINC000020485843 388772654 /nfs/dbraw/zinc/77/26/54/388772654.db2.gz HZVJBJLWGZYJRZ-AWEZNQCLSA-N 2 2 226.408 3.031 40 0 BGABLP CCCC[NH+](CCCC)C[C@H]1CCCC[NH2+]1 ZINC000020485846 388772985 /nfs/dbraw/zinc/77/29/85/388772985.db2.gz HZVJBJLWGZYJRZ-CQSZACIVSA-N 2 2 226.408 3.031 40 0 BGABLP CCCC[NH+](CCCC)C[C@H]([NH3+])CCC ZINC000036873610 385821973 /nfs/dbraw/zinc/82/19/73/385821973.db2.gz BIWHLMPQTKLPPE-CYBMUJFWSA-N 2 2 214.397 3.016 40 0 BGABLP CCCC[NH+](CCCC)C[C@@H]([NH3+])CCC ZINC000036873611 385588640 /nfs/dbraw/zinc/58/86/40/385588640.db2.gz BIWHLMPQTKLPPE-ZDUSSCGKSA-N 2 2 214.397 3.016 40 0 BGABLP Cc1ccc([C@@H](C[NH3+])[NH+]2CCC(C)CC2)cc1C ZINC000037179862 397971505 /nfs/dbraw/zinc/97/15/05/397971505.db2.gz JOTBXVYROIIMPX-MRXNPFEDSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@H](C[NH3+])[NH+]2CCC(C)CC2)cc1C ZINC000037179864 349769657 /nfs/dbraw/zinc/76/96/57/349769657.db2.gz JOTBXVYROIIMPX-INIZCTEOSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@@H](C[NH3+])[N@H+]2CCC[C@H](C)C2)cc1C ZINC000037179897 397971655 /nfs/dbraw/zinc/97/16/55/397971655.db2.gz DTAWFXAEAUFMQG-BLLLJJGKSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@@H](C[NH3+])[N@@H+]2CCC[C@H](C)C2)cc1C ZINC000037179897 397971654 /nfs/dbraw/zinc/97/16/54/397971654.db2.gz DTAWFXAEAUFMQG-BLLLJJGKSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@H](C[NH3+])[N@H+]2CCC[C@H](C)C2)cc1C ZINC000037179899 349770851 /nfs/dbraw/zinc/77/08/51/349770851.db2.gz DTAWFXAEAUFMQG-LRDDRELGSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@H](C[NH3+])[N@@H+]2CCC[C@H](C)C2)cc1C ZINC000037179899 349770848 /nfs/dbraw/zinc/77/08/48/349770848.db2.gz DTAWFXAEAUFMQG-LRDDRELGSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@@H]([NH3+])[C@@H]([NH3+])c2ccc(C)cc2)cc1 ZINC000038202265 343372665 /nfs/dbraw/zinc/37/26/65/343372665.db2.gz UQUZLWQGLCLOBD-IYBDPMFKSA-N 2 2 240.350 3.003 40 0 BGABLP Cc1ccc([C@@H]([NH3+])[C@H]([NH3+])c2ccc(C)cc2)cc1 ZINC000039192881 384110052 /nfs/dbraw/zinc/11/00/52/384110052.db2.gz UQUZLWQGLCLOBD-HZPDHXFCSA-N 2 2 240.350 3.003 40 0 BGABLP Cc1ccc([C@H]([NH3+])[C@@H]([NH3+])c2ccc(C)cc2)cc1 ZINC000039192883 343386753 /nfs/dbraw/zinc/38/67/53/343386753.db2.gz UQUZLWQGLCLOBD-HOTGVXAUSA-N 2 2 240.350 3.003 40 0 BGABLP CC(C)C[NH+](CC(C)C)CC1([NH3+])CCCCC1 ZINC000042034632 487720523 /nfs/dbraw/zinc/72/05/23/487720523.db2.gz BQHVEDAWLSHEOE-UHFFFAOYSA-N 2 2 240.435 3.262 40 0 BGABLP CC(C)[NH2+]C[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000053651602 167111954 /nfs/dbraw/zinc/11/19/54/167111954.db2.gz YZXWJZNHMKYIMD-INIZCTEOSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)[NH2+]C[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000053651602 167111949 /nfs/dbraw/zinc/11/19/49/167111949.db2.gz YZXWJZNHMKYIMD-INIZCTEOSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)[NH2+]C[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000053651604 167115482 /nfs/dbraw/zinc/11/54/82/167115482.db2.gz YZXWJZNHMKYIMD-MRXNPFEDSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)[NH2+]C[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000053651604 167115479 /nfs/dbraw/zinc/11/54/79/167115479.db2.gz YZXWJZNHMKYIMD-MRXNPFEDSA-N 2 2 246.398 3.039 40 0 BGABLP CC(C)CC[NH2+]CCCc1[nH]c2ccccc2[nH+]1 ZINC000062718685 388655736 /nfs/dbraw/zinc/65/57/36/388655736.db2.gz BGNCORQEUPBHSL-UHFFFAOYSA-N 2 2 245.370 3.131 40 0 BGABLP CC(C)[N@@H+](CC[NH3+])[C@@H](C)c1cccc(Cl)c1 ZINC000079421205 188118583 /nfs/dbraw/zinc/11/85/83/188118583.db2.gz VDYAPNYBEUJYCT-NSHDSACASA-N 2 2 240.778 3.070 40 0 BGABLP CC(C)[N@H+](CC[NH3+])[C@@H](C)c1cccc(Cl)c1 ZINC000079421205 188118582 /nfs/dbraw/zinc/11/85/82/188118582.db2.gz VDYAPNYBEUJYCT-NSHDSACASA-N 2 2 240.778 3.070 40 0 BGABLP CC(C)[N@@H+](CC[NH3+])[C@H](C)c1cccc(Cl)c1 ZINC000079421209 187263156 /nfs/dbraw/zinc/26/31/56/187263156.db2.gz VDYAPNYBEUJYCT-LLVKDONJSA-N 2 2 240.778 3.070 40 0 BGABLP CC(C)[N@H+](CC[NH3+])[C@H](C)c1cccc(Cl)c1 ZINC000079421209 187263154 /nfs/dbraw/zinc/26/31/54/187263154.db2.gz VDYAPNYBEUJYCT-LLVKDONJSA-N 2 2 240.778 3.070 40 0 BGABLP CCCC[N@H+](Cc1ccco1)C[C@H]([NH3+])CCC ZINC000096523977 385271333 /nfs/dbraw/zinc/27/13/33/385271333.db2.gz PPUVDLXJBGAJFA-CYBMUJFWSA-N 2 2 238.375 3.009 40 0 BGABLP CCCC[N@@H+](Cc1ccco1)C[C@H]([NH3+])CCC ZINC000096523977 385271329 /nfs/dbraw/zinc/27/13/29/385271329.db2.gz PPUVDLXJBGAJFA-CYBMUJFWSA-N 2 2 238.375 3.009 40 0 BGABLP CCCC[N@H+](Cc1ccco1)C[C@@H]([NH3+])CCC ZINC000096523978 385272726 /nfs/dbraw/zinc/27/27/26/385272726.db2.gz PPUVDLXJBGAJFA-ZDUSSCGKSA-N 2 2 238.375 3.009 40 0 BGABLP CCCC[N@@H+](Cc1ccco1)C[C@@H]([NH3+])CCC ZINC000096523978 385272721 /nfs/dbraw/zinc/27/27/21/385272721.db2.gz PPUVDLXJBGAJFA-ZDUSSCGKSA-N 2 2 238.375 3.009 40 0 BGABLP Cc1ccc([C@H](C[NH3+])[N@H+]2CCC[C@@H](C)C2)cc1C ZINC000216237814 388353960 /nfs/dbraw/zinc/35/39/60/388353960.db2.gz DTAWFXAEAUFMQG-WBMJQRKESA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@H](C[NH3+])[N@@H+]2CCC[C@@H](C)C2)cc1C ZINC000216237814 388353958 /nfs/dbraw/zinc/35/39/58/388353958.db2.gz DTAWFXAEAUFMQG-WBMJQRKESA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@@H](C[NH3+])[N@H+]2CCC[C@@H](C)C2)cc1C ZINC000224156001 387785775 /nfs/dbraw/zinc/78/57/75/387785775.db2.gz DTAWFXAEAUFMQG-MLGOLLRUSA-N 2 2 246.398 3.035 40 0 BGABLP Cc1ccc([C@@H](C[NH3+])[N@@H+]2CCC[C@@H](C)C2)cc1C ZINC000224156001 387785771 /nfs/dbraw/zinc/78/57/71/387785771.db2.gz DTAWFXAEAUFMQG-MLGOLLRUSA-N 2 2 246.398 3.035 40 0 BGABLP