smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NC[C@H]1CN2CCC[C@@H]2CO1 211430191 583440835 /nfs/dbraw/zinc/44/08/35/583440835.db2.gz UDYIKFSNNSFXBN-SFYZADRCSA-N 1 3 198.270 -0.877 20 30 ABEDHO NC(=[NH2+])NC[C@H]1CN2CCC[C@H]2CO1 211430264 583441155 /nfs/dbraw/zinc/44/11/55/583441155.db2.gz UDYIKFSNNSFXBN-YUMQZZPRSA-N 1 3 198.270 -0.877 20 30 ABEDHO CC1(C)CCN(CCNC(N)=[NH2+])C1 223502946 1188787542 /nfs/dbraw/zinc/78/75/42/1188787542.db2.gz MSVUKJOODTYOBN-UHFFFAOYSA-N 1 3 184.287 -0.008 20 30 ABEDHO [NH3+]CCCC1C=NOC1=O 100640120 169184656 /nfs/dbraw/zinc/18/46/56/169184656.db2.gz LVJLXNIGEFQFAV-YFKPBYRVSA-N 1 3 142.158 -0.116 20 30 ABEDHO [NH3+]CCCC1C=NOC1=O 100640119 169185004 /nfs/dbraw/zinc/18/50/04/169185004.db2.gz LVJLXNIGEFQFAV-RXMQYKEDSA-N 1 3 142.158 -0.116 20 30 ABEDHO NC(=[NH2+])N=NC1CCN2CCC[C@H]12 251591933 344860157 /nfs/dbraw/zinc/86/01/57/344860157.db2.gz ZKLMGFMSBQFWIV-SSDOTTSWSA-N 1 3 181.243 -0.306 20 30 ABEDHO CN(C)CC#CCC[NH3+] 34865862 343125494 /nfs/dbraw/zinc/12/54/94/343125494.db2.gz FHSABJHIRRNAQS-UHFFFAOYSA-N 1 3 126.203 -0.100 20 30 ABEDHO C[C@H]1CCN(CCNC(N)=[NH2+])C1 231516881 344653996 /nfs/dbraw/zinc/65/39/96/344653996.db2.gz BTVACLDXBSLGLW-ZETCQYMHSA-N 1 3 170.260 -0.398 20 30 ABEDHO C[C@@H]1CCN(CCNC(N)=[NH2+])C1 231516862 344654231 /nfs/dbraw/zinc/65/42/31/344654231.db2.gz BTVACLDXBSLGLW-SSDOTTSWSA-N 1 3 170.260 -0.398 20 30 ABEDHO NC(=[NH2+])N=NC1CCN2CCC[C@@H]12 251591939 344860145 /nfs/dbraw/zinc/86/01/45/344860145.db2.gz ZKLMGFMSBQFWIV-ZETCQYMHSA-N 1 3 181.243 -0.306 20 30 ABEDHO CNC(NC[C@@H]1CCN(C)C1)=[NH+]C 307178179 345868045 /nfs/dbraw/zinc/86/80/45/345868045.db2.gz YGQJHJZQAMKTBN-QMMMGPOBSA-N 1 3 184.287 -0.267 20 30 ABEDHO CNC(NC[C@H]1CCN(C)C1)=[NH+]C 307178178 345868059 /nfs/dbraw/zinc/86/80/59/345868059.db2.gz YGQJHJZQAMKTBN-MRVPVSSYSA-N 1 3 184.287 -0.267 20 30 ABEDHO C=CC[NH2+]C1(CO)CCNCC1 662287250 409710839 /nfs/dbraw/zinc/71/08/39/409710839.db2.gz WRVXQQMQVSYMHK-UHFFFAOYSA-N 1 3 170.256 -0.124 20 30 ABEDHO C=CCCC[C@@H](N)C(=O)NCC[NH3+] 911629245 630807744 /nfs/dbraw/zinc/80/77/44/630807744.db2.gz GVOJYDANZSYUPX-MRVPVSSYSA-N 1 3 185.271 -0.255 20 30 ABEDHO C=CCCC[C@H](N)C(=O)NCC[NH3+] 911629246 630808216 /nfs/dbraw/zinc/80/82/16/630808216.db2.gz GVOJYDANZSYUPX-QMMMGPOBSA-N 1 3 185.271 -0.255 20 30 ABEDHO C[C@@H](C[NH3+])NC(=O)[C@H](N)CCCC#N 1118148536 757652862 /nfs/dbraw/zinc/65/28/62/757652862.db2.gz VXORTIGBFJMKPA-JGVFFNPUSA-N 1 3 198.270 -0.529 20 30 ABEDHO C[C@@H](C[NH3+])NC(=O)[C@@H](N)CCCC#N 1118148537 757660996 /nfs/dbraw/zinc/66/09/96/757660996.db2.gz VXORTIGBFJMKPA-YUMQZZPRSA-N 1 3 198.270 -0.529 20 30 ABEDHO C=C(Cl)CNC(CN)C[NH3+] 1120244822 757805940 /nfs/dbraw/zinc/80/59/40/757805940.db2.gz ZDDDJWBCDZEHRA-UHFFFAOYSA-N 1 3 163.652 -0.386 20 30 ABEDHO C#CCNCCNC(=O)CC[NH+](C)C 1133294464 757866494 /nfs/dbraw/zinc/86/64/94/757866494.db2.gz JYILTWYHOHWAJI-UHFFFAOYSA-N 1 3 197.282 -0.723 20 30 ABEDHO C[C@@H](O)C[NH2+]CC#CCN(C)C 717838975 1169748526 /nfs/dbraw/zinc/74/85/26/1169748526.db2.gz CPPNFUNSJBDEQU-SECBINFHSA-N 1 3 170.256 -0.478 20 30 ABEDHO C[C@@H]([NH3+])CNC(=O)[C@@H](N)CCCC#N 1261493938 1170114895 /nfs/dbraw/zinc/11/48/95/1170114895.db2.gz YKRFYKWBGRMCDK-SFYZADRCSA-N 1 3 198.270 -0.529 20 30 ABEDHO C[C@@H]([NH3+])CNC(=O)[C@H](N)CCCC#N 1261493936 1170115598 /nfs/dbraw/zinc/11/55/98/1170115598.db2.gz YKRFYKWBGRMCDK-HTQZYQBOSA-N 1 3 198.270 -0.529 20 30 ABEDHO C[C@H]([NH3+])CNC(=O)[C@H](N)CCCC#N 1261493937 1170115619 /nfs/dbraw/zinc/11/56/19/1170115619.db2.gz YKRFYKWBGRMCDK-JGVFFNPUSA-N 1 3 198.270 -0.529 20 30 ABEDHO C[C@H]([NH3+])CNC(=O)[C@@H](N)CCCC#N 1261493939 1170115800 /nfs/dbraw/zinc/11/58/00/1170115800.db2.gz YKRFYKWBGRMCDK-YUMQZZPRSA-N 1 3 198.270 -0.529 20 30 ABEDHO CN(CC[NH3+])C(=O)[C@H](N)CCCC#N 1326312494 1170238011 /nfs/dbraw/zinc/23/80/11/1170238011.db2.gz AYVAOHMEPXQNSO-MRVPVSSYSA-N 1 3 198.270 -0.575 20 30 ABEDHO CN(CC[NH3+])C(=O)[C@@H](N)CCCC#N 1326312495 1170238220 /nfs/dbraw/zinc/23/82/20/1170238220.db2.gz AYVAOHMEPXQNSO-QMMMGPOBSA-N 1 3 198.270 -0.575 20 30 ABEDHO C[NH2+]CCNC(=O)[C@@H](N)CCCC#N 1328225197 1170258979 /nfs/dbraw/zinc/25/89/79/1170258979.db2.gz YZBMJTSJRYSPMK-QMMMGPOBSA-N 1 3 198.270 -0.657 20 30 ABEDHO C[NH2+]CCNC(=O)[C@H](N)CCCC#N 1328225196 1170259362 /nfs/dbraw/zinc/25/93/62/1170259362.db2.gz YZBMJTSJRYSPMK-MRVPVSSYSA-N 1 3 198.270 -0.657 20 30 ABEDHO C[C@H](C[NH3+])NC(=O)[C@@H](N)CCCC#N 1329499596 1170270214 /nfs/dbraw/zinc/27/02/14/1170270214.db2.gz VXORTIGBFJMKPA-SFYZADRCSA-N 1 3 198.270 -0.529 20 30 ABEDHO C[C@H](C[NH3+])NC(=O)[C@H](N)CCCC#N 1329499595 1170270396 /nfs/dbraw/zinc/27/03/96/1170270396.db2.gz VXORTIGBFJMKPA-HTQZYQBOSA-N 1 3 198.270 -0.529 20 30 ABEDHO CNC(=[NH2+])NCCNC(C)(C)C 308199308 572926912 /nfs/dbraw/zinc/92/69/12/572926912.db2.gz WNIQMEFZRKAEBU-UHFFFAOYSA-N 1 3 172.276 -0.091 20 30 ABEDHO C=CC[NH+]1CCC(NC(=O)CN)CC1 83907655 486848723 /nfs/dbraw/zinc/84/87/23/486848723.db2.gz HLGRUXSDNOBDMP-UHFFFAOYSA-N 1 3 197.282 -0.288 20 30 ABEDHO