smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C(C(N)=O)=C(N)NC(=O)C1C#N ZINC000000393586 168004580 /nfs/dbraw/zinc/00/45/80/168004580.db2.gz LTPUATWSJJQUHX-RFZPGFLSSA-N 0 3 208.221 -0.639 50 30 BBEAHN N#Cc1ccc[n+](Cc2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000000984067 350966156 /nfs/dbraw/zinc/96/61/56/350966156.db2.gz GJNIMKRNYJGDCK-UHFFFAOYSA-O 0 3 229.219 -0.729 50 30 BBEAHN N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1 ZINC000001550965 181191341 /nfs/dbraw/zinc/19/13/41/181191341.db2.gz MLMFUKWWZIZRHX-UHFFFAOYSA-N 0 3 237.292 -0.859 50 30 in-man BBEAHN N=C(N)NN=Cc1ccc(C=NNC(=N)N)cc1 ZINC000001694077 181188248 /nfs/dbraw/zinc/18/82/48/181188248.db2.gz DJQYBCUFGZTQSR-IAGONARPSA-N 0 3 246.278 -0.679 50 30 in-vitro BBEAHN CN(C)CCC[NH2+]CCCNC(=O)/C=N/[O-] ZINC000001789425 387786463 /nfs/dbraw/zinc/78/64/63/387786463.db2.gz DDHXMDITSNVXAI-UKTHLTGXSA-N 0 3 230.312 -0.506 50 30 BBEAHN [NH3+]CCCNC(=O)c1ccc(/C=N/[O-])nc1 ZINC000001901746 181382088 /nfs/dbraw/zinc/38/20/88/181382088.db2.gz CCGCMDFXIRGUCA-VGOFMYFVSA-N 0 3 222.248 -0.032 50 30 BBEAHN CN1c2ccccc2C(=NNC(=N)N)C1=O ZINC000001920741 172958476 /nfs/dbraw/zinc/95/84/76/172958476.db2.gz GCRIAOWJCDPQNR-JYRVWZFOSA-N 0 3 217.232 -0.150 50 30 BBEAHN [NH3+]CCNC(=O)c1ccc(/C=N/[O-])nc1 ZINC000002257536 181395649 /nfs/dbraw/zinc/39/56/49/181395649.db2.gz RRUSXBOQIJNRSY-AWNIVKPZSA-N 0 3 208.221 -0.422 50 30 BBEAHN CN(C)CCC[NH2+]CCCCNC(=O)/C=N/[O-] ZINC000002348948 384147381 /nfs/dbraw/zinc/14/73/81/384147381.db2.gz IXAQIGCWBJQRBH-GXDHUFHOSA-N 0 3 244.339 -0.116 50 30 BBEAHN O=c1cc(C[n+]2ccc(/C=N/O)cc2)[nH]c(=O)[n-]1 ZINC000004470700 342747885 /nfs/dbraw/zinc/74/78/85/342747885.db2.gz HGPBZVJWRFMRPK-UHFFFAOYSA-O 0 3 247.234 -0.793 50 30 BBEAHN C=CCNC(=O)C(=O)NC[C@H]1CCCN1CC ZINC000004497854 166361553 /nfs/dbraw/zinc/36/15/53/166361553.db2.gz MKWFUHKGXCNUHU-SNVBAGLBSA-N 0 3 239.319 -0.111 50 30 BBEAHN C=CCNC(=O)C(=O)NC[C@@H]1CCCN1CC ZINC000004497855 166361001 /nfs/dbraw/zinc/36/10/01/166361001.db2.gz MKWFUHKGXCNUHU-JTQLQIEISA-N 0 3 239.319 -0.111 50 30 BBEAHN CC1(C)C(C(N)=O)=C(N)NC(=O)C1C#N ZINC000004577082 191119762 /nfs/dbraw/zinc/11/97/62/191119762.db2.gz LTPUATWSJJQUHX-CRCLSJGQSA-N 0 3 208.221 -0.639 50 30 BBEAHN CC(=NNC(=N)N)c1cccc(-n2cnnn2)c1 ZINC000004648186 384011768 /nfs/dbraw/zinc/01/17/68/384011768.db2.gz ALHDWZYSPSNTPE-AUWJEWJLSA-N 0 3 244.262 -0.131 50 30 BBEAHN CN(C)/C=N/c1cc(=O)n(C)c(=O)n1C ZINC000004649472 172351768 /nfs/dbraw/zinc/35/17/68/172351768.db2.gz WXPDRYSTJQKFDQ-UXBLZVDNSA-N 0 3 210.237 -0.695 50 30 BBEAHN N=C(N)NN=C1c2ccccc2NC1=O ZINC000004728719 181187463 /nfs/dbraw/zinc/18/74/63/181187463.db2.gz OQLWRGUXLSZBEX-UHFFFAOYSA-N 0 3 203.205 -0.174 50 30 BBEAHN CC1(C)C(C(N)=O)=C(N)NC(=O)C1C#N ZINC000005496921 346618946 /nfs/dbraw/zinc/61/89/46/346618946.db2.gz LTPUATWSJJQUHX-UHNVWZDZSA-N 0 3 208.221 -0.849 50 30 BBEAHN CC1(C)C(C(N)=O)=C(N)NC(=O)C1C#N ZINC000005497132 346618895 /nfs/dbraw/zinc/61/88/95/346618895.db2.gz LTPUATWSJJQUHX-WHFBIAKZSA-N 0 3 208.221 -0.849 50 30 BBEAHN N=C(N)NC(=[NH2+])Nc1cccc(C(=O)[O-])c1 ZINC000006565949 181188509 /nfs/dbraw/zinc/18/85/09/181188509.db2.gz FAHWYURFHWKULY-UHFFFAOYSA-N 0 3 221.220 -0.186 50 30 BBEAHN N=C(NC(N)=[NH2+])Nc1cccc(C(=O)[O-])c1 ZINC000006565949 181188508 /nfs/dbraw/zinc/18/85/08/181188508.db2.gz FAHWYURFHWKULY-UHFFFAOYSA-N 0 3 221.220 -0.186 50 30 BBEAHN C/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C ZINC000007995064 372219730 /nfs/dbraw/zinc/21/97/30/372219730.db2.gz PFYTXMAVZWUWKV-LUSDVDAMSA-N 0 3 220.319 -0.184 50 30 BBEAHN N=C(N)Nc1nc(C[S@@](=N)N)cs1 ZINC000008306631 384197332 /nfs/dbraw/zinc/19/73/32/384197332.db2.gz FOCIEJULSRSNBJ-UHFFFAOYSA-N 0 3 218.311 -0.198 50 30 BBEAHN N=C(N)NN=Cc1ccc(C=NNC(=N)N)cc1 ZINC000008622408 372812900 /nfs/dbraw/zinc/81/29/00/372812900.db2.gz DJQYBCUFGZTQSR-UHFFFAOYSA-N 0 3 246.278 -0.679 50 30 BBEAHN CN(C)CCC[NH2+]CCCNC(=O)/C=N\[O-] ZINC000013118478 384350310 /nfs/dbraw/zinc/35/03/10/384350310.db2.gz DDHXMDITSNVXAI-LCYFTJDESA-N 0 3 230.312 -0.506 50 30 BBEAHN N=C(N)NN=C1NC(=N)c2ccccc21 ZINC000013571731 181188091 /nfs/dbraw/zinc/18/80/91/181188091.db2.gz MMCURALNZRAPHY-UHFFFAOYSA-N 0 3 202.221 -0.450 50 30 BBEAHN [NH3+]CCCNC(=O)c1ccc(/C=N\[O-])nc1 ZINC000015961560 181382488 /nfs/dbraw/zinc/38/24/88/181382488.db2.gz CCGCMDFXIRGUCA-AUWJEWJLSA-N 0 3 222.248 -0.032 50 30 BBEAHN [NH3+]CCNC(=O)c1ccc(/C=N\[O-])nc1 ZINC000016676443 181395192 /nfs/dbraw/zinc/39/51/92/181395192.db2.gz RRUSXBOQIJNRSY-MLPAPPSSSA-N 0 3 208.221 -0.422 50 30 BBEAHN CCOC(=O)[N-]c1cn(N2CCOCC2)n[o+]1 ZINC000018117797 170179626 /nfs/dbraw/zinc/17/96/26/170179626.db2.gz XLFWDASMENKTKL-UHFFFAOYSA-O 0 3 243.243 -0.488 50 30 world BBEAHN O=C(/C=N/[O-])NCCCN1CCC[NH2+]C1 ZINC000020160731 384586450 /nfs/dbraw/zinc/58/64/50/384586450.db2.gz LQHKSIGHWPPQKO-KPKJPENVSA-N 0 3 214.269 -0.795 50 30 BBEAHN C#CCOC[C@H](O)CN1CCN(CC)CC1 ZINC000020725194 355943337 /nfs/dbraw/zinc/94/33/37/355943337.db2.gz XQFGQDVOWNGHBO-GFCCVEGCSA-N 0 3 226.320 -0.365 50 30 BBEAHN C#CCOC[C@@H](O)CN1CCN(CC)CC1 ZINC000020725198 386724976 /nfs/dbraw/zinc/72/49/76/386724976.db2.gz XQFGQDVOWNGHBO-LBPRGKRZSA-N 0 3 226.320 -0.365 50 30 BBEAHN CC12CN3CC(C)(CN(C1)CC3)C2=NN ZINC000020791772 168074480 /nfs/dbraw/zinc/07/44/80/168074480.db2.gz HPHZMSAXCXBUFZ-UHFFFAOYSA-N 0 3 208.309 -0.042 50 30 BBEAHN CCN(CC)CCNC=C1C(=O)CNC1=O ZINC000022871188 350151489 /nfs/dbraw/zinc/15/14/89/350151489.db2.gz WLHLYOZNJHCHDS-CLFYSBASSA-N 0 3 225.292 -0.499 50 30 BBEAHN C[C@@H](Cn1cccn1)NCC(=O)NCCC#N ZINC000042540474 136272735 /nfs/dbraw/zinc/27/27/35/136272735.db2.gz NGORGGAZEKRBQD-JTQLQIEISA-N 0 3 235.291 -0.109 50 30 BBEAHN C[C@H](Cn1cccn1)NCC(=O)NCCC#N ZINC000042540477 136272739 /nfs/dbraw/zinc/27/27/39/136272739.db2.gz NGORGGAZEKRBQD-SNVBAGLBSA-N 0 3 235.291 -0.109 50 30 BBEAHN CC(C(=O)N(C)CCC#N)S(C)(=O)=O ZINC000058370649 398135951 /nfs/dbraw/zinc/13/59/51/398135951.db2.gz GSYBVBIXMFOKSQ-ZETCQYMHSA-N 0 3 218.278 -0.208 50 30 BBEAHN CC(C(=O)N(C)CCC#N)S(C)(=O)=O ZINC000058370651 398136482 /nfs/dbraw/zinc/13/64/82/398136482.db2.gz GSYBVBIXMFOKSQ-SSDOTTSWSA-N 0 3 218.278 -0.208 50 30 BBEAHN C=CCNC(=O)[C@H](C)NC[C@@H]1CN(C)CCO1 ZINC000069810242 166389103 /nfs/dbraw/zinc/38/91/03/166389103.db2.gz FFKAFIKUSYNFES-WDEREUQCSA-N 0 3 241.335 -0.403 50 30 BBEAHN C=CCNC(=O)[C@@H](C)NC[C@@H]1CN(C)CCO1 ZINC000069810244 166383425 /nfs/dbraw/zinc/38/34/25/166383425.db2.gz FFKAFIKUSYNFES-GHMZBOCLSA-N 0 3 241.335 -0.403 50 30 BBEAHN C=CCNC(=O)[C@H](C)NC[C@H]1CN(C)CCO1 ZINC000069810246 166388840 /nfs/dbraw/zinc/38/88/40/166388840.db2.gz FFKAFIKUSYNFES-QWRGUYRKSA-N 0 3 241.335 -0.403 50 30 BBEAHN C=CCNC(=O)[C@@H](C)NC[C@H]1CN(C)CCO1 ZINC000069810248 166382889 /nfs/dbraw/zinc/38/28/89/166382889.db2.gz FFKAFIKUSYNFES-MNOVXSKESA-N 0 3 241.335 -0.403 50 30 BBEAHN C#CCNC(=O)N(CCN(C)C)CCN(C)C ZINC000072289599 166175159 /nfs/dbraw/zinc/17/51/59/166175159.db2.gz QAISBOHKKXAIBX-UHFFFAOYSA-N 0 3 240.351 -0.246 50 30 BBEAHN COCC#CCN1CCO[C@H](CN(C)C)C1 ZINC000089314229 187243810 /nfs/dbraw/zinc/24/38/10/187243810.db2.gz QCCYPFFXYBGTQW-GFCCVEGCSA-N 0 3 226.320 -0.101 50 30 BBEAHN COCC#CCN1CCO[C@@H](CN(C)C)C1 ZINC000089314232 385770167 /nfs/dbraw/zinc/77/01/67/385770167.db2.gz QCCYPFFXYBGTQW-LBPRGKRZSA-N 0 3 226.320 -0.101 50 30 BBEAHN Cn1cc(C#N)cc1C(=O)NC[C@@H]1CNCCO1 ZINC000097172981 398319010 /nfs/dbraw/zinc/31/90/10/398319010.db2.gz SFIJDXACKVMAKT-JTQLQIEISA-N 0 3 248.286 -0.385 50 30 BBEAHN Cn1cc(C#N)cc1C(=O)NC[C@H]1CNCCO1 ZINC000097172983 398319015 /nfs/dbraw/zinc/31/90/15/398319015.db2.gz SFIJDXACKVMAKT-SNVBAGLBSA-N 0 3 248.286 -0.385 50 30 BBEAHN CCN(CC)CCNC=C1C(=O)CNC1=O ZINC000100249810 398333515 /nfs/dbraw/zinc/33/35/15/398333515.db2.gz WLHLYOZNJHCHDS-VQHVLOKHSA-N 0 3 225.292 -0.499 50 30 BBEAHN CN(C)C(=O)C[n+]1cccc(/C=N/[O-])c1 ZINC000100478268 172375033 /nfs/dbraw/zinc/37/50/33/172375033.db2.gz NYTNBFDIWORFCR-IZZDOVSWSA-O 0 3 208.241 -0.130 50 30 BBEAHN CCC12CN3CC(CN(C1)CC3)/C2=N\N ZINC000100594919 384647984 /nfs/dbraw/zinc/64/79/84/384647984.db2.gz OANYIQIKPBYOLU-JLHYYAGUSA-N 0 3 208.309 -0.042 50 30 BBEAHN C/C(=N\[O-])C(=O)NCCC[NH2+]CCCN(C)C ZINC000100820864 191063734 /nfs/dbraw/zinc/06/37/34/191063734.db2.gz SNTFWFVDHYCKJV-GXDHUFHOSA-N 0 3 244.339 -0.116 50 30 BBEAHN C#CCN(C)C[C@@H]1[C@H]2CN(C(=O)COC)C[C@H]21 ZINC000102803908 187363984 /nfs/dbraw/zinc/36/39/84/187363984.db2.gz CUVYRHLJCHXHCO-CNDDSTCGSA-N 0 3 236.315 -0.098 50 30 BBEAHN CO/N=C\C(=O)N1CCN2CCC1CC2 ZINC000240871481 522736674 /nfs/dbraw/zinc/73/66/74/522736674.db2.gz IKWMHBPZBLIFKY-UHFFFAOYSA-N 0 3 211.265 -0.075 50 30 BBEAHN [NH3+]CCCNC(=O)c1ccc(C=N[O-])nc1 ZINC000252460156 363268010 /nfs/dbraw/zinc/26/80/10/363268010.db2.gz CCGCMDFXIRGUCA-UHFFFAOYSA-N 0 3 222.248 -0.032 50 30 BBEAHN CCC12CN3CC(CN(C1)CC3)C2=NN ZINC000252622688 364231308 /nfs/dbraw/zinc/23/13/08/364231308.db2.gz OANYIQIKPBYOLU-UHFFFAOYSA-N 0 3 208.309 -0.042 50 30 BBEAHN CN(C)C=Nc1cc(=O)n(C)c(=O)n1C ZINC000252635515 364664326 /nfs/dbraw/zinc/66/43/26/364664326.db2.gz WXPDRYSTJQKFDQ-UHFFFAOYSA-N 0 3 210.237 -0.695 50 30 BBEAHN CC(C#N)C(=O)N1CCN(C(=O)N(C)C)CC1 ZINC000334585249 384518358 /nfs/dbraw/zinc/51/83/58/384518358.db2.gz CDKWEWYUWGSQGL-SECBINFHSA-N 0 3 238.291 -0.028 50 30 BBEAHN CC(C#N)C(=O)N1CCN(C(=O)N(C)C)CC1 ZINC000334585263 384519839 /nfs/dbraw/zinc/51/98/39/384519839.db2.gz CDKWEWYUWGSQGL-VIFPVBQESA-N 0 3 238.291 -0.028 50 30 BBEAHN CC(C#N)C(=O)N1CC(O)(C(F)F)C1 ZINC000335533926 386734826 /nfs/dbraw/zinc/73/48/26/386734826.db2.gz NSCVMBYLIVUSIC-RXMQYKEDSA-N 0 3 204.176 -0.016 50 30 BBEAHN CC(C#N)C(=O)N1CC(O)(C(F)F)C1 ZINC000335533927 386734184 /nfs/dbraw/zinc/73/41/84/386734184.db2.gz NSCVMBYLIVUSIC-YFKPBYRVSA-N 0 3 204.176 -0.016 50 30 BBEAHN CN(C)C[C@H](O)CNC(=O)c1ccc(C#N)nc1 ZINC000534632374 323156862 /nfs/dbraw/zinc/15/68/62/323156862.db2.gz QQHBKLVNIKBMFH-LLVKDONJSA-N 0 3 248.286 -0.394 50 30 BBEAHN CN(C)C[C@@H](O)CNC(=O)c1ccc(C#N)nc1 ZINC000534632375 323156896 /nfs/dbraw/zinc/15/68/96/323156896.db2.gz QQHBKLVNIKBMFH-NSHDSACASA-N 0 3 248.286 -0.394 50 30 BBEAHN CCC#CCN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000670464472 487517872 /nfs/dbraw/zinc/51/78/72/487517872.db2.gz DRFVMTPOTLNKOD-AOOOYVTPSA-N 0 3 220.272 -0.054 50 30 BBEAHN