smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)N1C[C@@H]2CCC[NH+]2C[C@@H]1C ZINC000159942092 545993468 /nfs/dbraw/zinc/99/34/68/545993468.db2.gz IDKYZTZSRQAXAP-UMGGQSCQSA-N 2 1 356.514 2.385 10 70 FEIEMP C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000159942092 545993472 /nfs/dbraw/zinc/99/34/72/545993472.db2.gz IDKYZTZSRQAXAP-UMGGQSCQSA-N 2 1 356.514 2.385 10 70 FEIEMP C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000159942092 545993474 /nfs/dbraw/zinc/99/34/74/545993474.db2.gz IDKYZTZSRQAXAP-UMGGQSCQSA-N 2 1 356.514 2.385 10 70 FEIEMP CCC[C@@H](C(=O)NCCC[N@H+]1CCN(C)C[C@@H]1c1ccccc1)[NH+](C)C ZINC000159880330 545988301 /nfs/dbraw/zinc/98/83/01/545988301.db2.gz AUBSNJJPWDWORO-VQTJNVASSA-N 2 1 360.546 2.212 10 70 FEIEMP O=C(NC[C@H](O)C[NH+]1CCCCC1)[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000160289707 546027345 /nfs/dbraw/zinc/02/73/45/546027345.db2.gz FGDVKZMMLPCBJY-VQTJNVASSA-N 2 1 359.514 2.004 10 70 FEIEMP CC(C)[N@@H+]1C[C@H](NC(=O)CC[NH+]2CCN(c3ccccc3)CC2)[C@@H](C)C1 ZINC000161329809 546120135 /nfs/dbraw/zinc/12/01/35/546120135.db2.gz XPUFVUPZWNASEJ-ICSRJNTNSA-N 2 1 358.530 2.044 10 70 FEIEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1Nc1cc(N2CCC[C@@H]2CO)ncn1 ZINC000160232474 546020671 /nfs/dbraw/zinc/02/06/71/546020671.db2.gz XRHGUBRRZFBYPL-QRQLOZEOSA-N 2 1 367.497 2.370 10 70 FEIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CC[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000161329694 546119983 /nfs/dbraw/zinc/11/99/83/546119983.db2.gz XPUFVUPZWNASEJ-QUCCMNQESA-N 2 1 358.530 2.044 10 70 FEIEMP COCC[N@@H+]1CCN(C(=O)N[C@@H]2C[C@@H](C)[NH+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330570 546030456 /nfs/dbraw/zinc/03/04/56/546030456.db2.gz HBHXTXWRDMQCJW-QWFCFKBJSA-N 2 1 374.529 2.012 10 70 FEIEMP COCC[N@H+]1CCN(C(=O)N[C@@H]2C[C@@H](C)[NH+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330570 546030462 /nfs/dbraw/zinc/03/04/62/546030462.db2.gz HBHXTXWRDMQCJW-QWFCFKBJSA-N 2 1 374.529 2.012 10 70 FEIEMP COCC[NH+]1CCN(C(=O)N[C@@H]2C[C@@H](C)[N@H+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330570 546030465 /nfs/dbraw/zinc/03/04/65/546030465.db2.gz HBHXTXWRDMQCJW-QWFCFKBJSA-N 2 1 374.529 2.012 10 70 FEIEMP COCC[NH+]1CCN(C(=O)N[C@@H]2C[C@@H](C)[N@@H+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330570 546030472 /nfs/dbraw/zinc/03/04/72/546030472.db2.gz HBHXTXWRDMQCJW-QWFCFKBJSA-N 2 1 374.529 2.012 10 70 FEIEMP Cc1nn(C)c(C)c1C[NH+]1CCN(CC[N@H+](C)Cc2ccc(F)cc2)CC1 ZINC000159384560 545948797 /nfs/dbraw/zinc/94/87/97/545948797.db2.gz RGDAZVQTYRVLLT-UHFFFAOYSA-N 2 1 373.520 2.426 10 70 FEIEMP Cc1nn(C)c(C)c1C[NH+]1CCN(CC[N@@H+](C)Cc2ccc(F)cc2)CC1 ZINC000159384560 545948799 /nfs/dbraw/zinc/94/87/99/545948799.db2.gz RGDAZVQTYRVLLT-UHFFFAOYSA-N 2 1 373.520 2.426 10 70 FEIEMP CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)C[C@@H]2C[NH+](Cc3ccccc3)CCO2)C1 ZINC000161380425 546124359 /nfs/dbraw/zinc/12/43/59/546124359.db2.gz DCAWSBTUNCAWJB-RLLQIKCJSA-N 2 1 359.514 2.122 10 70 FEIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)C[C@@H]2C[NH+](Cc3ccccc3)CCO2)C1 ZINC000161380425 546124362 /nfs/dbraw/zinc/12/43/62/546124362.db2.gz DCAWSBTUNCAWJB-RLLQIKCJSA-N 2 1 359.514 2.122 10 70 FEIEMP CC(C)[NH+]1C[C@@H](C)[C@@H](NC(=O)C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)C1 ZINC000161380425 546124368 /nfs/dbraw/zinc/12/43/68/546124368.db2.gz DCAWSBTUNCAWJB-RLLQIKCJSA-N 2 1 359.514 2.122 10 70 FEIEMP CC(C)[NH+]1C[C@@H](C)[C@@H](NC(=O)C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)C1 ZINC000161380425 546124374 /nfs/dbraw/zinc/12/43/74/546124374.db2.gz DCAWSBTUNCAWJB-RLLQIKCJSA-N 2 1 359.514 2.122 10 70 FEIEMP CC[NH+]1CCN(c2ccc(C(=O)N[C@H]3C[N@H+](C(C)C)C[C@@H]3C)cc2)CC1 ZINC000161372756 546124875 /nfs/dbraw/zinc/12/48/75/546124875.db2.gz NGZIYUVXZPIGBF-PXNSSMCTSA-N 2 1 358.530 2.287 10 70 FEIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CCC[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000161351631 546122226 /nfs/dbraw/zinc/12/22/26/546122226.db2.gz BFOVYWITFCFSCN-CTNGQTDRSA-N 2 1 372.557 2.434 10 70 FEIEMP CN(CC[NH+](C)C1CCN(C)CC1)CC[N@@H+](C)Cc1ccc(F)cc1 ZINC000161179512 546106911 /nfs/dbraw/zinc/10/69/11/546106911.db2.gz UEQHHTKMVJJFOZ-UHFFFAOYSA-N 2 1 350.526 2.215 10 70 FEIEMP CN(CC[NH+](C)Cc1ccc(F)cc1)CC[N@H+](C)C1CCN(C)CC1 ZINC000161179512 546106915 /nfs/dbraw/zinc/10/69/15/546106915.db2.gz UEQHHTKMVJJFOZ-UHFFFAOYSA-N 3 1 350.526 2.215 10 70 FEIEMP CN(CC[NH+](C)Cc1ccc(F)cc1)CC[N@@H+](C)C1CCN(C)CC1 ZINC000161179512 546106917 /nfs/dbraw/zinc/10/69/17/546106917.db2.gz UEQHHTKMVJJFOZ-UHFFFAOYSA-N 3 1 350.526 2.215 10 70 FEIEMP CC[NH+]1CCN(c2ccc(C(=O)N[C@@H]3C[N@H+](C(C)C)C[C@@H]3C)cc2)CC1 ZINC000161372645 546124596 /nfs/dbraw/zinc/12/45/96/546124596.db2.gz NGZIYUVXZPIGBF-FXAWDEMLSA-N 2 1 358.530 2.287 10 70 FEIEMP CCC[C@H](C(=O)NCCC[N@H+]1CCN(C)C[C@@H]1c1ccccc1)[NH+](C)C ZINC000159880457 545988369 /nfs/dbraw/zinc/98/83/69/545988369.db2.gz AUBSNJJPWDWORO-WOJBJXKFSA-N 2 1 360.546 2.212 10 70 FEIEMP O=C(NC[C@H](O)C[NH+]1CCCCC1)[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000160289870 546026968 /nfs/dbraw/zinc/02/69/68/546026968.db2.gz FGDVKZMMLPCBJY-PMACEKPBSA-N 2 1 359.514 2.004 10 70 FEIEMP COCC[N@@H+]1CCN(C(=O)N[C@@H]2C[C@H](C)[NH+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330711 546030737 /nfs/dbraw/zinc/03/07/37/546030737.db2.gz HBHXTXWRDMQCJW-NLWGTHIKSA-N 2 1 374.529 2.012 10 70 FEIEMP COCC[N@H+]1CCN(C(=O)N[C@@H]2C[C@H](C)[NH+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330711 546030740 /nfs/dbraw/zinc/03/07/40/546030740.db2.gz HBHXTXWRDMQCJW-NLWGTHIKSA-N 2 1 374.529 2.012 10 70 FEIEMP COCC[NH+]1CCN(C(=O)N[C@@H]2C[C@H](C)[N@H+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330711 546030744 /nfs/dbraw/zinc/03/07/44/546030744.db2.gz HBHXTXWRDMQCJW-NLWGTHIKSA-N 2 1 374.529 2.012 10 70 FEIEMP COCC[NH+]1CCN(C(=O)N[C@@H]2C[C@H](C)[N@@H+](Cc3ccccc3)C2)C[C@H]1C ZINC000160330711 546030746 /nfs/dbraw/zinc/03/07/46/546030746.db2.gz HBHXTXWRDMQCJW-NLWGTHIKSA-N 2 1 374.529 2.012 10 70 FEIEMP CC(C)[N@@H+]1C[C@H](NC(=O)CCC[NH+]2CCN(c3ccccc3)CC2)[C@@H](C)C1 ZINC000161351761 546122316 /nfs/dbraw/zinc/12/23/16/546122316.db2.gz BFOVYWITFCFSCN-FPOVZHCZSA-N 2 1 372.557 2.434 10 70 FEIEMP