smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCCC[NH2+]CCC[NH2+]CCCCC1CC1 ZINC000027306757 181377753 /nfs/dbraw/zinc/37/77/53/181377753.db2.gz KQUWWCPFHCFJHO-UHFFFAOYSA-N 3 0 241.423 1.875 1 0 BDAFRP NC(=[NH2+])NCCC[NH2+]Cc1c[nH]c2ccccc12 ZINC000013440106 181190378 /nfs/dbraw/zinc/19/03/78/181190378.db2.gz MATURKKSYUGPNH-UHFFFAOYSA-N 2 0 245.330 1.131 1 0 BDAFRP [NH3+]CCC(CC[NH3+])C(=O)Cc1ccccc1 ZINC000040829427 181370443 /nfs/dbraw/zinc/37/04/43/181370443.db2.gz GWIBZKSBLOHLAI-UHFFFAOYSA-N 2 0 220.316 1.112 1 0 BDAFRP CC[NH2+]CCCCC[NH2+]CCCC[NH2+]CC ZINC000013605746 170112131 /nfs/dbraw/zinc/11/21/31/170112131.db2.gz YKQNIYDYPHOTQA-UHFFFAOYSA-N 3 0 229.412 1.746 1 0 BDAFRP CCc1ccccc1N1C(=[NH2+])NC(=[NH2+])NC1(C)C ZINC000028247990 535941450 /nfs/dbraw/zinc/94/14/50/535941450.db2.gz MCUJWFHYDZMPKS-UHFFFAOYSA-N 2 0 245.330 1.435 1 0 BDAFRP [NH3+]CCCC[NH2+]CCCC[NH2+]Cc1ccccc1 ZINC000013529662 181377817 /nfs/dbraw/zinc/37/78/17/181377817.db2.gz WGNHKACLTYKOCU-UHFFFAOYSA-N 3 0 249.402 1.885 1 0 BDAFRP [NH3+]CCC[n+]1ccc(-c2ccncc2)cc1 ZINC000049034870 181386010 /nfs/dbraw/zinc/38/60/10/181386010.db2.gz YWVCJQJNYPBJLI-UHFFFAOYSA-N 2 0 214.292 1.385 1 0 BDAFRP [NH2+]=C1NC[C@@H](Cc2ccc(Cl)cc2)C(=[NH2+])N1 ZINC000013757731 181207720 /nfs/dbraw/zinc/20/77/20/181207720.db2.gz QYTFIBBOLLCUOK-MRVPVSSYSA-N 2 0 236.706 1.604 1 0 BDAFRP [NH3+]CCC[NH2+]CCCCCC(=O)C(F)(F)F ZINC000096282273 181381845 /nfs/dbraw/zinc/38/18/45/181381845.db2.gz LYHQJWHAOKHZFC-UHFFFAOYSA-N 2 0 240.269 1.617 1 0 BDAFRP Cc1cccc(N2C(=[NH2+])NC(=[NH2+])NC2(C)C)c1C ZINC000045301437 132354711 /nfs/dbraw/zinc/35/47/11/132354711.db2.gz ADDHMQDYCGJBSA-UHFFFAOYSA-N 2 0 245.330 1.489 1 0 BDAFRP CC[NH2+]CCC[NH2+]C[C@@H]1CCC[C@H]([NH3+])CC1 ZINC000006385311 170113020 /nfs/dbraw/zinc/11/30/20/170113020.db2.gz ATXHPVNTSCQRSM-OLZOCXBDSA-N 3 0 227.396 1.483 1 0 BDAFRP CCC[C@@H]1NC(=[NH2+])NC(=[NH2+])N1c1ccccc1 ZINC000045302591 535496570 /nfs/dbraw/zinc/49/65/70/535496570.db2.gz XDXYYCZGVGBEOJ-SNVBAGLBSA-N 2 0 231.303 1.262 1 0 BDAFRP C[C@H]1OC2(C[C@H]1[NH+](C)C)CC[NH+](C)CC2 ZINC000013741205 187251176 /nfs/dbraw/zinc/25/11/76/187251176.db2.gz XOSAAJZSXBXLJH-GHMZBOCLSA-N 2 0 212.337 1.190 1 0 BDAFRP CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCC ZINC000013522144 169257113 /nfs/dbraw/zinc/25/71/13/169257113.db2.gz KYUHEOAMKADSFM-UHFFFAOYSA-N 3 0 229.412 1.746 1 0 BDAFRP CCC[NH2+][C@H]1CC[C@@H]2[NH+]=C(N)S[C@@H]2C1 ZINC000033961847 169292677 /nfs/dbraw/zinc/29/26/77/169292677.db2.gz FBDPRQPQWAADRA-XHNCKOQMSA-N 2 0 213.350 1.337 1 0 BDAFRP CC(C)Cn1cncc1CN[C@H]1CCC[NH2+]C1 ZINC000067447355 187273707 /nfs/dbraw/zinc/27/37/07/187273707.db2.gz YCKHGMDQXHGUCL-LBPRGKRZSA-N 2 0 236.363 1.381 1 0 BDAFRP CCCCCC(=O)N(CCC[NH3+])CCCC[NH3+] ZINC000014712751 571720925 /nfs/dbraw/zinc/72/09/25/571720925.db2.gz RIYFDCXURUKYPE-UHFFFAOYSA-N 2 0 243.395 1.483 1 0 endogenous,in-man BDAFRP Cc1cccc(C[C@H]2CNC(=[NH2+])NC2=[NH2+])c1 ZINC000013757661 179106052 /nfs/dbraw/zinc/10/60/52/179106052.db2.gz RJFKHUXSEOMHCE-JTQLQIEISA-N 2 0 216.288 1.259 1 0 BDAFRP C[C@@H]1OC2(C[C@@H]1[NH+](C)C)CC[NH+](C)CC2 ZINC000013741203 188105857 /nfs/dbraw/zinc/10/58/57/188105857.db2.gz XOSAAJZSXBXLJH-QWRGUYRKSA-N 2 0 212.337 1.190 1 0 BDAFRP CC[NH2+]CCC[NH2+]C[C@H]1CCC[C@@H]([NH3+])CC1 ZINC000029389098 170112659 /nfs/dbraw/zinc/11/26/59/170112659.db2.gz ATXHPVNTSCQRSM-QWHCGFSZSA-N 3 0 227.396 1.483 1 0 BDAFRP CC[NH2+]CCC[NH2+]C[C@H]1CCC[C@H]([NH3+])CC1 ZINC000029389101 170112933 /nfs/dbraw/zinc/11/29/33/170112933.db2.gz ATXHPVNTSCQRSM-STQMWFEESA-N 3 0 227.396 1.483 1 0 BDAFRP CC1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(F)cc1 ZINC000072105529 187442106 /nfs/dbraw/zinc/44/21/06/187442106.db2.gz GPLQMJCNOCWBPU-UHFFFAOYSA-N 2 0 249.293 1.007 1 0 BDAFRP [NH3+]CCC[NH2+]CCCCNC1=[NH+]CCCCC1 ZINC000064446798 181382393 /nfs/dbraw/zinc/38/23/93/181382393.db2.gz IVMWEHQLVDINSK-UHFFFAOYSA-N 3 0 240.395 1.267 1 0 BDAFRP CCc1ccc(N2C(=[NH2+])NC(=[NH2+])NC2(C)C)cc1 ZINC000017039694 132324150 /nfs/dbraw/zinc/32/41/50/132324150.db2.gz KWALYTWHIXOPEE-UHFFFAOYSA-N 2 0 245.330 1.435 1 0 BDAFRP C[N@@H+]1CC[C@]2([NH3+])C[C@H]1Cc1ccc(O)cc12 ZINC000026383171 173166338 /nfs/dbraw/zinc/16/63/38/173166338.db2.gz LCDVKHXYUIXHBW-MFKMUULPSA-N 2 0 218.300 1.197 1 0 BDAFRP Cc1cc(C)cc(C[C@@H]2CNC(=[NH2+])NC2=[NH2+])c1 ZINC000013757848 188105909 /nfs/dbraw/zinc/10/59/09/188105909.db2.gz YGKDNGJMFQUDQL-LLVKDONJSA-N 2 0 230.315 1.148 1 0 BDAFRP [NH2+]=C(NCCCC[NH3+])Nc1ccc(F)cc1 ZINC000043070033 181199356 /nfs/dbraw/zinc/19/93/56/181199356.db2.gz LEVHVNVUJZXDSH-UHFFFAOYSA-N 2 0 224.283 1.501 1 0 BDAFRP [NH3+]CCCCN(CCC[NH3+])C(=O)c1ccccc1 ZINC000001650374 181376463 /nfs/dbraw/zinc/37/64/63/181376463.db2.gz GCIAPIXVBLMJKR-UHFFFAOYSA-N 2 0 249.358 1.217 1 0 BDAFRP N=C(SCC[NH2+]CCC[NH3+])c1cccnc1 ZINC000027211650 181206922 /nfs/dbraw/zinc/20/69/22/181206922.db2.gz LHJXSTCFBLOCDT-UHFFFAOYSA-N 2 0 238.360 1.079 1 0 BDAFRP CCCCc1cc(N2CC[C@@H]([NH2+]C)C2)nc(N)[nH+]1 ZINC000114195967 169018323 /nfs/dbraw/zinc/01/83/23/169018323.db2.gz AAINEFSCHYZRDZ-LLVKDONJSA-N 2 0 249.362 1.200 1 0 BDAFRP [NH2+]=C1NC[C@@H](Cc2ccc(F)cc2)C(=[NH2+])N1 ZINC000013757635 181207152 /nfs/dbraw/zinc/20/71/52/181207152.db2.gz DNBQLUIAJYMPNG-MRVPVSSYSA-N 2 0 220.251 1.089 1 0 BDAFRP CC[NH2+]CCC[NH2+]C[C@@H]1CCC[C@@H]([NH3+])CC1 ZINC000029389096 170112624 /nfs/dbraw/zinc/11/26/24/170112624.db2.gz ATXHPVNTSCQRSM-CHWSQXEVSA-N 3 0 227.396 1.483 1 0 BDAFRP Cc1cc(C[C@@H]2CNC(=[NH2+])NC2=[NH2+])cc(C)c1O ZINC000013757803 178056590 /nfs/dbraw/zinc/05/65/90/178056590.db2.gz CUEOPJOAMXKQSU-SNVBAGLBSA-N 2 0 246.314 1.273 1 0 BDAFRP CCC[C@H]1NC(=[NH2+])NC(=[NH2+])N1c1ccccc1 ZINC000045302592 132354591 /nfs/dbraw/zinc/35/45/91/132354591.db2.gz XDXYYCZGVGBEOJ-JTQLQIEISA-N 2 0 231.303 1.262 1 0 BDAFRP Cc1ccc(N2C(=[NH2+])NC(=[NH2+])N[C@@H]2C(C)C)cc1 ZINC000013809239 132322305 /nfs/dbraw/zinc/32/23/05/132322305.db2.gz VZUPZCGJBVZOJK-NSHDSACASA-N 2 0 245.330 1.427 1 0 BDAFRP [NH2+]=C1NC[C@H](Cc2ccc(Cl)cc2)C(=[NH2+])N1 ZINC000013757732 181339335 /nfs/dbraw/zinc/33/93/35/181339335.db2.gz QYTFIBBOLLCUOK-QMMMGPOBSA-N 2 0 236.706 1.184 1 0 BDAFRP COc1cccc2[nH+]c(N)n(CCC[NH+](C)C)c21 ZINC000013675169 175307834 /nfs/dbraw/zinc/30/78/34/175307834.db2.gz UPNACDYVUYTPCI-UHFFFAOYSA-N 2 0 248.330 1.579 1 0 BDAFRP CCC[C@@H]1NC(=[NH2+])NC(=[NH2+])N1c1ccc(C)cc1 ZINC000013809233 535496352 /nfs/dbraw/zinc/49/63/52/535496352.db2.gz JOIGYABBXVVXCW-LLVKDONJSA-N 2 0 245.330 1.571 1 0 BDAFRP [NH2+]=C1NC[C@H](Cc2cccc(Cl)c2)C(=[NH2+])N1 ZINC000013757670 181207689 /nfs/dbraw/zinc/20/76/89/181207689.db2.gz NSFQURBMDUNXNO-QMMMGPOBSA-N 2 0 236.706 1.604 1 0 BDAFRP [NH3+]CCCC[C@@H]([NH3+])C(=S)N1CCCCC1 ZINC000027557657 181378678 /nfs/dbraw/zinc/37/86/78/181378678.db2.gz RVUZQMDEYVXHEF-SNVBAGLBSA-N 2 0 229.393 1.256 1 0 BDAFRP CCC[NH2+][C@H]1CC[C@H]2[NH+]=C(N)S[C@@H]2C1 ZINC000033961845 169292578 /nfs/dbraw/zinc/29/25/78/169292578.db2.gz FBDPRQPQWAADRA-DJLDLDEBSA-N 2 0 213.350 1.337 1 0 BDAFRP CC[C@H]1NC(=[NH2+])NC(=[NH2+])N1c1ccc(C)cc1 ZINC000013809231 132322461 /nfs/dbraw/zinc/32/24/61/132322461.db2.gz JVSPLIKLKSADIK-JTQLQIEISA-N 2 0 231.303 1.181 1 0 BDAFRP CC(C)=CCNC(=[NH2+])N[C@H]1CC[C@H]([NH3+])CC1 ZINC000101653800 188323258 /nfs/dbraw/zinc/32/32/58/188323258.db2.gz WSNSEFCRNUNVRR-PHIMTYICSA-N 2 0 224.352 1.336 1 0 BDAFRP NC(=[NH2+])c1cccc(-c2cccc(C(N)=[NH2+])c2)c1 ZINC000000011924 181195507 /nfs/dbraw/zinc/19/55/07/181195507.db2.gz XTBGVKWFXBUIJD-UHFFFAOYSA-N 2 0 238.294 1.922 1 0 BDAFRP CCC[NH2+][C@H]1CC[C@@H]2[NH+]=C(N)S[C@H]2C1 ZINC000034548893 169293085 /nfs/dbraw/zinc/29/30/85/169293085.db2.gz FBDPRQPQWAADRA-CIUDSAMLSA-N 2 0 213.350 1.337 1 0 BDAFRP Cc1ccc(N2C(=[NH2+])NC(=[NH2+])N[C@H]2C(C)C)cc1 ZINC000013809237 132322286 /nfs/dbraw/zinc/32/22/86/132322286.db2.gz VZUPZCGJBVZOJK-LLVKDONJSA-N 2 0 245.330 1.427 1 0 BDAFRP CC(C)Nc1cc(N2CC[NH+](C)CC2)cc(N)[nH+]1 ZINC000071341673 132392018 /nfs/dbraw/zinc/39/20/18/132392018.db2.gz LUKSYCWZFMYISW-UHFFFAOYSA-N 2 0 249.362 1.236 1 0 BDAFRP CC[C@@]1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccccc1 ZINC000045227090 536070141 /nfs/dbraw/zinc/07/01/41/536070141.db2.gz KRGKPEHYNIPZRV-LBPRGKRZSA-N 2 0 231.303 1.262 1 0 BDAFRP CC[C@@H]1NC(=[NH2+])NC(=[NH2+])N1c1ccc(C)cc1 ZINC000013809229 132322458 /nfs/dbraw/zinc/32/24/58/132322458.db2.gz JVSPLIKLKSADIK-SNVBAGLBSA-N 2 0 231.303 1.181 1 0 BDAFRP [NH2+]=C1NC[C@@H](Cc2cccc(Cl)c2)C(=[NH2+])N1 ZINC000013757667 181339400 /nfs/dbraw/zinc/33/94/00/181339400.db2.gz NSFQURBMDUNXNO-MRVPVSSYSA-N 2 0 236.706 1.184 1 0 BDAFRP CCC[NH2+][C@H]1CC[C@H]2[NH+]=C(N)S[C@H]2C1 ZINC000034548891 169292345 /nfs/dbraw/zinc/29/23/45/169292345.db2.gz FBDPRQPQWAADRA-YIZRAAEISA-N 2 0 213.350 1.337 1 0 BDAFRP CC[C@]1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccccc1 ZINC000045227086 132354666 /nfs/dbraw/zinc/35/46/66/132354666.db2.gz KRGKPEHYNIPZRV-GFCCVEGCSA-N 2 0 231.303 1.262 1 0 BDAFRP CC[NH2+]CCCNCCC[NH+]1CCCCCC1 ZINC000026576714 170112670 /nfs/dbraw/zinc/11/26/70/170112670.db2.gz QSHGSOJHJLGITG-UHFFFAOYSA-N 2 0 241.423 1.842 1 0 BDAFRP NC(=[NH2+])NCCCC[NH2+]Cc1ccccc1 ZINC000064527475 181189758 /nfs/dbraw/zinc/18/97/58/181189758.db2.gz RKHAOIFUGVCLQV-UHFFFAOYSA-N 2 0 220.320 1.039 1 0 BDAFRP C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1 ZINC000071405047 173436025 /nfs/dbraw/zinc/43/60/25/173436025.db2.gz SGPLDGDCOVIGGN-SNVBAGLBSA-N 2 0 249.362 1.282 1 0 BDAFRP [NH2+]=C1NC[C@H](Cc2cccc(F)c2)C(=[NH2+])N1 ZINC000013757740 181207745 /nfs/dbraw/zinc/20/77/45/181207745.db2.gz XOJSBWRVAWZFDY-QMMMGPOBSA-N 2 0 220.251 1.089 1 0 BDAFRP CCC[C@H]1NC(=[NH2+])NC(=[NH2+])N1c1ccc(C)cc1 ZINC000013809235 132322217 /nfs/dbraw/zinc/32/22/17/132322217.db2.gz JOIGYABBXVVXCW-NSHDSACASA-N 2 0 245.330 1.571 1 0 BDAFRP [NH3+]CCCC[NH2+]CCCNC1=[NH+]CCCCC1 ZINC000064446797 181377096 /nfs/dbraw/zinc/37/70/96/181377096.db2.gz PGMOOLCJOIYKLA-UHFFFAOYSA-N 3 0 240.395 1.267 1 0 BDAFRP [NH3+]C12CC3C[C@@H]4[C@H]1CC1C[C@H]2[C@H](C3)C4([NH3+])C1 ZINC000001656724 181336687 /nfs/dbraw/zinc/33/66/87/181336687.db2.gz WMBTVDOFORJFEB-CYCSOMCKSA-N 2 0 218.344 1.487 1 0 BDAFRP C[NH+](C)CCCOc1ccc2c(c1)CC[NH2+]CC2 ZINC000038765741 172445564 /nfs/dbraw/zinc/44/55/64/172445564.db2.gz WJMSULOBJJLPMD-UHFFFAOYSA-N 2 0 248.370 1.705 1 0 BDAFRP