smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCN/C(=N/O)c1nonc1N ZINC000003029950 371847739 /nfs/dbraw/zinc/84/77/39/371847739.db2.gz VSPQOSPOCOYROU-UHFFFAOYSA-N 1 2 242.283 -0.281 40 30 BBEBLO CN(C)/C=[NH+]/c1no[n+]([O-])c1-c1ncon1 ZINC000005318915 348742647 /nfs/dbraw/zinc/74/26/47/348742647.db2.gz ATOCVZMOOJONBB-FPYGCLRLSA-N 1 2 224.180 -0.421 40 30 BBEBLO [NH3+]CC(=O)N[C@H]1c2ccsc2/C(=N/O)[C@H]1O ZINC000005822588 181354926 /nfs/dbraw/zinc/35/49/26/181354926.db2.gz AOXDUDHXBDCGQS-WMTSNWNISA-N 1 2 241.272 -0.583 40 30 BBEBLO NC(=S)NN=C1NC(=[NH2+])c2ccccc21 ZINC000012599535 181318301 /nfs/dbraw/zinc/31/83/01/181318301.db2.gz KVVNYHNXZLWDTM-UHFFFAOYSA-N 1 2 219.273 -0.100 40 30 BBEBLO Cc1nc(NC(=[NH2+])N(C)C)[nH]c(=O)c1C ZINC000015952610 384448518 /nfs/dbraw/zinc/44/85/18/384448518.db2.gz LGMZMFVECQCXFA-UHFFFAOYSA-N 1 2 209.253 -0.105 40 30 BBEBLO C=CCNC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000022585802 166389464 /nfs/dbraw/zinc/38/94/64/166389464.db2.gz OOCYOKWXMXMURP-JTQLQIEISA-N 1 2 211.309 -0.076 40 30 BBEBLO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000022585806 166382100 /nfs/dbraw/zinc/38/21/00/166382100.db2.gz OOCYOKWXMXMURP-SNVBAGLBSA-N 1 2 211.309 -0.076 40 30 BBEBLO O=CC[NH+]1CCC(N2CCOCC2)CC1 ZINC000026893903 386102578 /nfs/dbraw/zinc/10/25/78/386102578.db2.gz TUAIZBHRROQVTH-UHFFFAOYSA-N 1 2 212.293 -0.018 40 30 BBEBLO C(#CC[NH+]1CCOCC1)CN1CCOCC1 ZINC000031623643 166225695 /nfs/dbraw/zinc/22/56/95/166225695.db2.gz PWKMQTOXAPNDKR-UHFFFAOYSA-N 1 2 224.304 -0.346 40 30 BBEBLO CC(CCn1[nH]c(=O)ccc1=O)N=NC(N)=[NH2+] ZINC000031829958 343225650 /nfs/dbraw/zinc/22/56/50/343225650.db2.gz MZKAJJOOGPKICS-WUXMJOGZSA-N 1 2 238.251 -0.802 40 30 BBEBLO [NH3+]CC(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@H]1O ZINC000038257003 181353515 /nfs/dbraw/zinc/35/35/15/181353515.db2.gz AOXDUDHXBDCGQS-SMWPYCBLSA-N 1 2 241.272 -0.583 40 30 BBEBLO CC[C@@]1([NH3+])NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547469 171213537 /nfs/dbraw/zinc/21/35/37/171213537.db2.gz QXCCPNOHDFEMRG-WHFVKQHSSA-N 1 2 215.216 -0.645 40 30 BBEBLO CCC[C@@]1([NH3+])NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547480 398259903 /nfs/dbraw/zinc/25/99/03/398259903.db2.gz BMKRCOHYGBDOIC-PPKCKEKNSA-N 1 2 229.243 -0.255 40 30 BBEBLO CCC[C@]1([NH3+])NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547484 398259762 /nfs/dbraw/zinc/25/97/62/398259762.db2.gz BMKRCOHYGBDOIC-GGVZMXCHSA-N 1 2 229.243 -0.255 40 30 BBEBLO O=C(ON1C(=O)CCC1=O)[C@@H]1CCCC[NH2+]1 ZINC000100362761 384636738 /nfs/dbraw/zinc/63/67/38/384636738.db2.gz FUYQAWFGDNNGSS-ZETCQYMHSA-N 1 2 226.232 -0.264 40 30 BBEBLO O=C(ON1C(=O)CCC1=O)[C@H]1CCCC[NH2+]1 ZINC000100362767 384635901 /nfs/dbraw/zinc/63/59/01/384635901.db2.gz FUYQAWFGDNNGSS-SSDOTTSWSA-N 1 2 226.232 -0.264 40 30 BBEBLO [NH3+]CC(=O)N[C@H]1c2ccsc2/C(=N\O)[C@H]1O ZINC000104315559 181355410 /nfs/dbraw/zinc/35/54/10/181355410.db2.gz AOXDUDHXBDCGQS-DOOYMYKDSA-N 1 2 241.272 -0.583 40 30 BBEBLO [NH3+]CC(=O)N[C@@H]1c2ccsc2/C(=N\O)[C@H]1O ZINC000104315561 181354088 /nfs/dbraw/zinc/35/40/88/181354088.db2.gz AOXDUDHXBDCGQS-KKGHIFLTSA-N 1 2 241.272 -0.583 40 30 BBEBLO CC([N+](=O)[O-])[N+](=O)C(C)([N+](=O)[O-])[N+](=O)[O-] ZINC000104325682 384820523 /nfs/dbraw/zinc/82/05/23/384820523.db2.gz CXYHIMCZGNWYBE-HYXAFXHYSA-N 1 2 222.113 -0.581 40 30 BBEBLO CC([N+](=O)[O-])[N+](=O)C(C)([N+](=O)[O-])[N+](=O)[O-] ZINC000104325686 384821331 /nfs/dbraw/zinc/82/13/31/384821331.db2.gz CXYHIMCZGNWYBE-HWKANZROSA-N 1 2 222.113 -0.581 40 30 BBEBLO N#CC1(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000156829665 181028920 /nfs/dbraw/zinc/02/89/20/181028920.db2.gz ALNPBJQRUZBOLF-UHFFFAOYSA-N 1 2 223.276 -0.261 40 30 BBEBLO CCC[C@]1([NH3+])NC(=O)[C@@]2(C#N)[C@@H]1C2(C#N)C#N ZINC000230288183 388822638 /nfs/dbraw/zinc/82/26/38/388822638.db2.gz BMKRCOHYGBDOIC-XROYCOCOSA-N 1 2 229.243 -0.255 40 30 BBEBLO CO[C@@H]1C[N@@H+](C/C(N)=N/O)C[C@@H]1OC ZINC000234784454 343794998 /nfs/dbraw/zinc/79/49/98/343794998.db2.gz BNNPDCBBQNRRIG-KNVOCYPGSA-N 1 2 203.242 -0.922 40 30 BBEBLO CO[C@@H]1C[N@H+](C/C(N)=N/O)C[C@@H]1OC ZINC000234784454 343794996 /nfs/dbraw/zinc/79/49/96/343794996.db2.gz BNNPDCBBQNRRIG-KNVOCYPGSA-N 1 2 203.242 -0.922 40 30 BBEBLO CO[C@@H]1C[NH+](C/C(N)=N/O)C[C@H]1OC ZINC000234784486 343794774 /nfs/dbraw/zinc/79/47/74/343794774.db2.gz BNNPDCBBQNRRIG-RNFRBKRXSA-N 1 2 203.242 -0.922 40 30 BBEBLO CO[C@H]1C[NH+](C/C(N)=N/O)C[C@@H]1OC ZINC000234868995 343681894 /nfs/dbraw/zinc/68/18/94/343681894.db2.gz BNNPDCBBQNRRIG-BQBZGAKWSA-N 1 2 203.242 -0.922 40 30 BBEBLO COCCNC(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000328579581 522829596 /nfs/dbraw/zinc/82/95/96/522829596.db2.gz PUXFPYYWRFBRDM-UHFFFAOYSA-N 1 2 224.264 -0.063 40 30 BBEBLO COCC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000408313378 343812401 /nfs/dbraw/zinc/81/24/01/343812401.db2.gz ILTRIJOGOCXQPA-UHFFFAOYSA-N 1 2 211.265 -0.309 40 30 BBEBLO CN(C)c1ccc(C=[NH+]Nc2nncn2N)cc1 ZINC000408720410 409615619 /nfs/dbraw/zinc/61/56/19/409615619.db2.gz NYQPNIGDHHTLFV-NTUHNPAUSA-N 1 2 245.290 0.504 40 30 BBEBLO N#CCC(=O)N1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409435799 343839966 /nfs/dbraw/zinc/83/99/66/343839966.db2.gz WOVXRGWCXIBUBT-BDAKNGLRSA-N 1 2 220.232 -0.459 40 30 BBEBLO N#CCC(=O)N1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435800 343839857 /nfs/dbraw/zinc/83/98/57/343839857.db2.gz WOVXRGWCXIBUBT-DTWKUNHWSA-N 1 2 220.232 -0.459 40 30 BBEBLO N#CCC(=O)N1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435801 343840123 /nfs/dbraw/zinc/84/01/23/343840123.db2.gz WOVXRGWCXIBUBT-IUCAKERBSA-N 1 2 220.232 -0.459 40 30 BBEBLO N#CCC(=O)N1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409435802 343839991 /nfs/dbraw/zinc/83/99/91/343839991.db2.gz WOVXRGWCXIBUBT-RKDXNWHRSA-N 1 2 220.232 -0.459 40 30 BBEBLO N#Cc1cncc(N2CC[NH2+]CC2=O)c1 ZINC000409439318 344463380 /nfs/dbraw/zinc/46/33/80/344463380.db2.gz GSJOEOYTHPBKDX-UHFFFAOYSA-N 1 2 202.217 -0.111 40 30 BBEBLO