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(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000005071385 204110255 /nfs/dbraw/zinc/11/02/55/204110255.db2.gz ZKJNKFIYIZBKNV-XSFVSMFZSA-N 1 2 399.432 2.791 10 30 GFEELO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000102909078 526951817 /nfs/dbraw/zinc/95/18/17/526951817.db2.gz MJJDQJSDCTVEEK-LAFOYAEKSA-N 1 2 388.427 2.790 10 30 GFEELO Cc1sc(NC(=O)C[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c(C#N)c1C ZINC000188065797 552433452 /nfs/dbraw/zinc/43/34/52/552433452.db2.gz YBZASKPLFFSGOV-HOCLYGCPSA-N 1 2 375.519 2.945 10 30 GFEELO Cc1sc(NC(=O)C[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c(C#N)c1C ZINC000188065797 552433454 /nfs/dbraw/zinc/43/34/54/552433454.db2.gz YBZASKPLFFSGOV-HOCLYGCPSA-N 1 2 375.519 2.945 10 30 GFEELO Cc1csc([C@@H]2CCC[N@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000128555144 551350525 /nfs/dbraw/zinc/35/05/25/551350525.db2.gz ONSYIWFJNDSMCN-MRXNPFEDSA-N 1 2 375.519 2.977 10 30 GFEELO Cc1csc([C@@H]2CCC[N@@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000128555144 551350527 /nfs/dbraw/zinc/35/05/27/551350527.db2.gz ONSYIWFJNDSMCN-MRXNPFEDSA-N 1 2 375.519 2.977 10 30 GFEELO Cc1csc([C@H]2CCC[N@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000128555330 551350426 /nfs/dbraw/zinc/35/04/26/551350426.db2.gz ONSYIWFJNDSMCN-INIZCTEOSA-N 1 2 375.519 2.977 10 30 GFEELO Cc1csc([C@H]2CCC[N@@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000128555330 551350428 /nfs/dbraw/zinc/35/04/28/551350428.db2.gz ONSYIWFJNDSMCN-INIZCTEOSA-N 1 2 375.519 2.977 10 30 GFEELO C#CC[NH+]1CCN(c2nnc(-c3cc(Br)ccc3F)s2)CC1 ZINC000302648834 563427437 /nfs/dbraw/zinc/42/74/37/563427437.db2.gz MPMMFJRQONDUEY-UHFFFAOYSA-N 1 2 381.274 2.862 10 30 GFEELO Cc1csc([C@H]2CCC[N@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)n1 ZINC000176222697 655240128 /nfs/dbraw/zinc/24/01/28/655240128.db2.gz ALMJJJLRHMBPPR-INIZCTEOSA-N 1 2 375.519 2.977 10 30 GFEELO Cc1csc([C@H]2CCC[N@@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)n1 ZINC000176222697 655240131 /nfs/dbraw/zinc/24/01/31/655240131.db2.gz ALMJJJLRHMBPPR-INIZCTEOSA-N 1 2 375.519 2.977 10 30 GFEELO N#Cc1ccc(OCC[NH+]2CCN(c3cc(Cl)nnc3Cl)CC2)cc1 ZINC000034850335 209246642 /nfs/dbraw/zinc/24/66/42/209246642.db2.gz FFOQVEGIXIWMKS-UHFFFAOYSA-N 1 2 378.263 2.856 10 30 GFEELO C=CCn1c(C2CC2)nnc1S(=O)(=O)Cc1cn2cc(Cl)ccc2[nH+]1 ZINC000153074328 551446275 /nfs/dbraw/zinc/44/62/75/551446275.db2.gz CJSLSKKJGPQHEV-UHFFFAOYSA-N 1 2 377.857 2.617 10 30 GFEELO C#CCOc1ccc(Br)cc1C[NH2+][C@H]1CCCn2nc(C)nc21 ZINC000177594108 655283174 /nfs/dbraw/zinc/28/31/74/655283174.db2.gz HRFVZPNQSLEIBK-HNNXBMFYSA-N 1 2 375.270 2.986 10 30 GFEELO Cc1c(C(=O)Nc2cccc3ncccc32)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040825017 205072841 /nfs/dbraw/zinc/07/28/41/205072841.db2.gz QRAPINCHVWZQGF-MFKUBSTISA-N 1 2 376.420 2.912 10 30 GFEELO Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040824867 205072851 /nfs/dbraw/zinc/07/28/51/205072851.db2.gz SZMIWVFPKNEEMI-FOKLQQMPSA-N 1 2 382.449 2.973 10 30 GFEELO Cc1c(C(=O)Nc2cccc3cccnc32)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040825015 205072206 /nfs/dbraw/zinc/07/22/06/205072206.db2.gz YGBLLSAUOJOCOJ-DHRITJCHSA-N 1 2 376.420 2.912 10 30 GFEELO CC(C)(C#N)c1ccccc1CN(Cc1cn2c([nH+]1)CCCC2)S(C)(=O)=O ZINC000328636462 518508138 /nfs/dbraw/zinc/50/81/38/518508138.db2.gz VMHQZVQCPOKGGO-UHFFFAOYSA-N 1 2 386.521 2.982 10 30 GFEELO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1)c1ccccc1 ZINC000102909074 526951843 /nfs/dbraw/zinc/95/18/43/526951843.db2.gz MJJDQJSDCTVEEK-HQMFNGAOSA-N 1 2 388.427 2.790 10 30 GFEELO CCOc1[nH+]cc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 ZINC000043199512 212043649 /nfs/dbraw/zinc/04/36/49/212043649.db2.gz BTBHLEZXCOBLCY-QGZVFWFLSA-N 1 2 378.432 2.986 10 30 in-man GFEELO Cc1csc([C@@H]2CCC[N@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)n1 ZINC000176222683 655239862 /nfs/dbraw/zinc/23/98/62/655239862.db2.gz ALMJJJLRHMBPPR-MRXNPFEDSA-N 1 2 375.519 2.977 10 30 GFEELO Cc1csc([C@@H]2CCC[N@@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)n1 ZINC000176222683 655239863 /nfs/dbraw/zinc/23/98/63/655239863.db2.gz ALMJJJLRHMBPPR-MRXNPFEDSA-N 1 2 375.519 2.977 10 30 GFEELO Cc1nc(CN2CCC[N@H+](Cc3cc(C#N)ccc3Br)CC2)no1 ZINC000191785380 552538060 /nfs/dbraw/zinc/53/80/60/552538060.db2.gz FOBSHMKFAXYCJW-UHFFFAOYSA-N 1 2 390.285 2.720 10 30 GFEELO Cc1nc(CN2CCC[N@@H+](Cc3cc(C#N)ccc3Br)CC2)no1 ZINC000191785380 552538063 /nfs/dbraw/zinc/53/80/63/552538063.db2.gz FOBSHMKFAXYCJW-UHFFFAOYSA-N 1 2 390.285 2.720 10 30 GFEELO C#CCOc1ccc(Br)cc1C[NH2+][C@@H]1CCCn2nc(C)nc21 ZINC000177594121 655283145 /nfs/dbraw/zinc/28/31/45/655283145.db2.gz HRFVZPNQSLEIBK-OAHLLOKOSA-N 1 2 375.270 2.986 10 30 GFEELO COc1ccc(CN2C[C@H]3C[N@H+](Cc4cccc(C#N)c4)CCN3C2=O)cc1 ZINC000096269122 560054063 /nfs/dbraw/zinc/05/40/63/560054063.db2.gz UACLHIGUPMNGTN-HXUWFJFHSA-N 1 2 376.460 2.689 10 30 GFEELO COc1ccc(CN2C[C@H]3C[N@@H+](Cc4cccc(C#N)c4)CCN3C2=O)cc1 ZINC000096269122 560054064 /nfs/dbraw/zinc/05/40/64/560054064.db2.gz UACLHIGUPMNGTN-HXUWFJFHSA-N 1 2 376.460 2.689 10 30 GFEELO Cc1ncc(CN2CC[NH+](CCC(=O)Nc3sccc3C#N)CC2)s1 ZINC000106091412 655102293 /nfs/dbraw/zinc/10/22/93/655102293.db2.gz CKMFNZUCPOQOJT-UHFFFAOYSA-N 1 2 375.523 2.531 10 30 GFEELO Cc1ncc(C[NH+]2CCN(CCC(=O)Nc3sccc3C#N)CC2)s1 ZINC000106091412 655102297 /nfs/dbraw/zinc/10/22/97/655102297.db2.gz CKMFNZUCPOQOJT-UHFFFAOYSA-N 1 2 375.523 2.531 10 30 GFEELO