smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(CNC(=[NH2+])NC1CC1)[NH+]1CCOCC1 ZINC000195529752 188353606 /nfs/dbraw/zinc/35/36/06/188353606.db2.gz PUJMZTTTWSIAJV-UHFFFAOYSA-N 2 2 240.351 0.164 50 30 BCEALP CC1(C)C[N@@H+](CCNC(=[NH2+])NC2CC2)CCO1 ZINC000171146098 520466898 /nfs/dbraw/zinc/46/68/98/520466898.db2.gz JFSQVFIKAMGFRO-UHFFFAOYSA-N 2 2 240.351 0.164 50 30 BCEALP CC1(C)C[N@H+](CCNC(=[NH2+])NC2CC2)CCO1 ZINC000171146098 520466886 /nfs/dbraw/zinc/46/68/86/520466886.db2.gz JFSQVFIKAMGFRO-UHFFFAOYSA-N 2 2 240.351 0.164 50 30 BCEALP Cc1cc(C)nc(NC(=[NH2+])N2CC[NH+](C)CC2)n1 ZINC000019792282 342957762 /nfs/dbraw/zinc/95/77/62/342957762.db2.gz UXQZKGLGWWCIOQ-UHFFFAOYSA-N 2 2 248.334 0.287 50 30 BCEALP C=C(C)C[NH+]1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000952969711 644447259 /nfs/dbraw/zinc/44/72/59/644447259.db2.gz FXVKGOGYKRWROS-GFCCVEGCSA-N 2 2 235.331 0.235 50 30 BCEALP CNC(=[NH2+])NC[C@@H](c1cccs1)[NH+](C)C ZINC000068467059 190983943 /nfs/dbraw/zinc/98/39/43/190983943.db2.gz FJKAPDROIXYWKI-QMMMGPOBSA-N 2 2 226.349 0.885 50 30 BCEALP C[NH+]1CCN(C(=[NH2+])NC(=O)c2ccccc2)CC1 ZINC000013153693 173063013 /nfs/dbraw/zinc/06/30/13/173063013.db2.gz MHOMMUILWJPQIV-UHFFFAOYSA-N 2 2 246.314 0.389 50 30 BCEALP CNC(NCCc1cn2ccccc2[nH+]1)=[NH+]C ZINC000195529775 173211228 /nfs/dbraw/zinc/21/12/28/173211228.db2.gz ICSMGLJJKIKDDL-UHFFFAOYSA-N 2 2 231.303 0.672 50 30 BCEALP [NH2+]=C(NCc1cn2c([nH+]1)CCCC2)NC1CC1 ZINC000069350329 181179730 /nfs/dbraw/zinc/17/97/30/181179730.db2.gz QKXLILSPFGOJHB-UHFFFAOYSA-N 2 2 233.319 0.786 50 30 BCEALP C[NH+](C)CCC[NH2+]CCCC(=O)/C=N/O ZINC000036242291 383891384 /nfs/dbraw/zinc/89/13/84/383891384.db2.gz HBXWCPNWRYDOIL-FMIVXFBMSA-N 2 2 215.297 0.337 50 30 BCEALP CCNC(NCCCn1cc[nH+]c1)=[NH+]CC ZINC000252491821 520205199 /nfs/dbraw/zinc/20/51/99/520205199.db2.gz LVKMXIKCBNLGFF-UHFFFAOYSA-N 2 2 223.324 0.848 50 30 BCEALP C[N@@H+]1CCc2nc(NC(=O)C[NH3+])sc2C1 ZINC000031959465 173175279 /nfs/dbraw/zinc/17/52/79/173175279.db2.gz NCOIBPZNOBDHEM-UHFFFAOYSA-N 2 2 226.305 0.678 50 30 BCEALP C[N@H+]1CCc2nc(NC(=O)C[NH3+])sc2C1 ZINC000031959465 173175281 /nfs/dbraw/zinc/17/52/81/173175281.db2.gz NCOIBPZNOBDHEM-UHFFFAOYSA-N 2 2 226.305 0.678 50 30 BCEALP C=C(C)C[NH+]1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000952969723 644447202 /nfs/dbraw/zinc/44/72/02/644447202.db2.gz FXVKGOGYKRWROS-LBPRGKRZSA-N 2 2 235.331 0.235 50 30 BCEALP N#Cc1cc(Cl)ccc1NC(=[NH2+])NC(N)=[NH2+] ZINC000019925086 181085789 /nfs/dbraw/zinc/08/57/89/181085789.db2.gz OXQILUPNLGVNIF-UHFFFAOYSA-N 2 2 236.666 0.641 50 30 BCEALP CNC(NC[C@H](c1cccnc1)[NH+](C)C)=[NH+]C ZINC000170653817 363930255 /nfs/dbraw/zinc/93/02/55/363930255.db2.gz DVCKYQUILQNWIQ-LLVKDONJSA-N 2 2 235.335 0.479 50 30 BCEALP CN(C)c1ccc(C=[NH+]NC(N)=[NH2+])cc1 ZINC000005140521 384101362 /nfs/dbraw/zinc/10/13/62/384101362.db2.gz KGSVTIOPRMVDLA-NTUHNPAUSA-N 2 2 205.265 0.360 50 30 BCEALP CNC(=[NH2+])NC[C@H](c1ccc(F)cc1)[NH+](C)C ZINC000242191390 523671936 /nfs/dbraw/zinc/67/19/36/523671936.db2.gz XFDRMRWOYVAFIF-LLVKDONJSA-N 2 2 238.310 0.963 50 30 BCEALP CNC(=[NH2+])NC[C@H](c1cccs1)[NH+](C)C ZINC000068467060 387429313 /nfs/dbraw/zinc/42/93/13/387429313.db2.gz FJKAPDROIXYWKI-MRVPVSSYSA-N 2 2 226.349 0.885 50 30 BCEALP CNC(=[NH2+])NCCSCc1[nH]c[nH+]c1C ZINC000005116131 353556422 /nfs/dbraw/zinc/55/64/22/353556422.db2.gz OFFPEAOWWDXZOY-UHFFFAOYSA-N 2 2 227.337 0.485 50 30 BCEALP CNC(=[NH2+])NC[C@@H](c1ccc(F)cc1)[NH+](C)C ZINC000242191391 523670970 /nfs/dbraw/zinc/67/09/70/523670970.db2.gz XFDRMRWOYVAFIF-NSHDSACASA-N 2 2 238.310 0.963 50 30 BCEALP CN(C)c1ccc(C=[NH+]NC2=[NH+]CCN2)cc1 ZINC000000144978 342677025 /nfs/dbraw/zinc/67/70/25/342677025.db2.gz MNYUDAUUKWWBLP-OQLLNIDSSA-N 2 2 231.303 0.635 50 30 BCEALP C=CCN(C(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1)C1CCCC1 ZINC000067885286 166311019 /nfs/dbraw/zinc/31/10/19/166311019.db2.gz DOBCHTFAESQZAF-PWSUYJOCSA-N 2 2 237.347 0.633 50 30 BCEALP C#CC[NH+]1CCC([NH2+]C2CCOCC2)CC1 ZINC000037269624 188151560 /nfs/dbraw/zinc/15/15/60/188151560.db2.gz ZXSMKOFWOUVRKX-UHFFFAOYSA-N 2 2 222.332 0.853 50 30 BCEALP CNC(NCc1cccnc1-n1cc[nH+]c1)=[NH+]C ZINC000195522635 173211284 /nfs/dbraw/zinc/21/12/84/173211284.db2.gz DHUAWGZYNVAPDW-UHFFFAOYSA-N 2 2 244.302 0.562 50 30 BCEALP NC(=[NH2+])NC(=[NH2+])Nc1c(F)cccc1F ZINC000020286570 181188657 /nfs/dbraw/zinc/18/86/57/181188657.db2.gz ZVASOCGASDVJTH-UHFFFAOYSA-N 2 2 213.191 0.394 50 30 BCEALP COCC[N@H+](C)CCNC(=[NH2+])N1CCCCC1 ZINC000104183643 358210789 /nfs/dbraw/zinc/21/07/89/358210789.db2.gz CGFRTRLTMSZCIO-UHFFFAOYSA-N 2 2 242.367 0.365 50 30 BCEALP COCC[N@@H+](C)CCNC(=[NH2+])N1CCCCC1 ZINC000104183643 358210793 /nfs/dbraw/zinc/21/07/93/358210793.db2.gz CGFRTRLTMSZCIO-UHFFFAOYSA-N 2 2 242.367 0.365 50 30 BCEALP CNC(NC[C@@H](c1cccnc1)[NH+](C)C)=[NH+]C ZINC000170653815 363929846 /nfs/dbraw/zinc/92/98/46/363929846.db2.gz DVCKYQUILQNWIQ-NSHDSACASA-N 2 2 235.335 0.479 50 30 BCEALP CN(C)C(=[NH2+])NCCCNc1cccc[nH+]1 ZINC000170905257 172350242 /nfs/dbraw/zinc/35/02/42/172350242.db2.gz AVDQNBJSIBRHKN-UHFFFAOYSA-N 2 2 221.308 0.760 50 30 BCEALP N/C(=[NH+]\O)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000084847021 384903129 /nfs/dbraw/zinc/90/31/29/384903129.db2.gz IWRIWCGOFIEEIB-UHFFFAOYSA-N 2 2 220.276 0.191 50 30 BCEALP Cn1ncc(C#N)c1/[NH+]=C/N1CC[NH+](C)CC1 ZINC000004278385 173065421 /nfs/dbraw/zinc/06/54/21/173065421.db2.gz RXZAFDNTQVGKFZ-UKTHLTGXSA-N 2 2 232.291 0.199 50 30 BCEALP Cn1cc(C[N@H+]2C[C@H]3C[NH+](C)C[C@H]3C2)cc1C#N ZINC000194542143 173196646 /nfs/dbraw/zinc/19/66/46/173196646.db2.gz IMLQSIAYSLDKOC-BETUJISGSA-N 2 2 244.342 0.890 50 30 BCEALP Cn1cc(C[N@@H+]2C[C@H]3C[NH+](C)C[C@H]3C2)cc1C#N ZINC000194542143 173196650 /nfs/dbraw/zinc/19/66/50/173196650.db2.gz IMLQSIAYSLDKOC-BETUJISGSA-N 2 2 244.342 0.890 50 30 BCEALP Cn1cc(C[NH+]2C[C@H]3C[N@@H+](C)C[C@H]3C2)cc1C#N ZINC000194542143 173196651 /nfs/dbraw/zinc/19/66/51/173196651.db2.gz IMLQSIAYSLDKOC-BETUJISGSA-N 2 2 244.342 0.890 50 30 BCEALP Cn1cc(C[NH+]2C[C@H]3C[N@H+](C)C[C@H]3C2)cc1C#N ZINC000194542143 173196653 /nfs/dbraw/zinc/19/66/53/173196653.db2.gz IMLQSIAYSLDKOC-BETUJISGSA-N 2 2 244.342 0.890 50 30 BCEALP