smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCNC(=O)/C(=N\O)c1ccccc1 ZINC000002265038 181393629 /nfs/dbraw/zinc/39/36/29/181393629.db2.gz DHDVPHCCYZIGSX-LCYFTJDESA-N 1 2 207.233 -0.060 50 30 BBEALO NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1 ZINC000003873927 181323119 /nfs/dbraw/zinc/32/31/19/181323119.db2.gz BRBKOPJOKNSWSG-UHFFFAOYSA-N 1 2 214.250 -0.769 50 30 world BBEALO C=CCNC(=O)NC(=O)Cn1cc[nH+]c1 ZINC000010809551 166377069 /nfs/dbraw/zinc/37/70/69/166377069.db2.gz RWKJWWHDJKPHQT-UHFFFAOYSA-N 1 2 208.221 -0.105 50 30 BBEALO C1C[NH+]2CCC1C(N=Nc1nn[nH]n1)C2 ZINC000012343600 342849644 /nfs/dbraw/zinc/84/96/44/342849644.db2.gz IKCBOJZPHTXFHV-CLFYSBASSA-N 1 2 207.241 -0.307 50 30 BBEALO C#CCNC(=O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012486620 538750438 /nfs/dbraw/zinc/75/04/38/538750438.db2.gz CNTGWLMKJUAFCS-AOOOYVTPSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012486620 538750435 /nfs/dbraw/zinc/75/04/35/538750435.db2.gz CNTGWLMKJUAFCS-AOOOYVTPSA-N 1 2 210.277 -0.155 50 30 BBEALO NC(=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000013808031 181322892 /nfs/dbraw/zinc/32/28/92/181322892.db2.gz OOHXSTGTNGYSBG-UHFFFAOYSA-N 1 2 213.262 -0.210 50 30 BBEALO C#CCOCOCC#CC[NH+]1CCOCC1 ZINC000019203195 356481838 /nfs/dbraw/zinc/48/18/38/356481838.db2.gz WLTATSWFQLFLSP-UHFFFAOYSA-N 1 2 223.272 -0.054 50 30 BBEALO CC(=O)C(C(C)=O)=C(N)N1CC[NH+](C)CC1 ZINC000022107596 187253999 /nfs/dbraw/zinc/25/39/99/187253999.db2.gz ZCXNGXFGUSCKRE-UHFFFAOYSA-N 1 2 225.292 -0.418 50 30 BBEALO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000027645038 541499665 /nfs/dbraw/zinc/49/96/65/541499665.db2.gz PFNFERZZJBSPKT-VHSXEESVSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000027645038 541499661 /nfs/dbraw/zinc/49/96/61/541499661.db2.gz PFNFERZZJBSPKT-VHSXEESVSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000027645042 541499856 /nfs/dbraw/zinc/49/98/56/541499856.db2.gz PFNFERZZJBSPKT-UWVGGRQHSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000027645042 541499855 /nfs/dbraw/zinc/49/98/55/541499855.db2.gz PFNFERZZJBSPKT-UWVGGRQHSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@H+]1CCOC(C)(C)C1 ZINC000030196063 541428697 /nfs/dbraw/zinc/42/86/97/541428697.db2.gz YYERSFXPEDDWGW-UHFFFAOYSA-N 1 2 210.277 -0.153 50 30 BBEALO C#CCNC(=O)C[N@@H+]1CCOC(C)(C)C1 ZINC000030196063 541428694 /nfs/dbraw/zinc/42/86/94/541428694.db2.gz YYERSFXPEDDWGW-UHFFFAOYSA-N 1 2 210.277 -0.153 50 30 BBEALO CC(C)NC1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2O1 ZINC000032105081 343229979 /nfs/dbraw/zinc/22/99/79/343229979.db2.gz RNPGRQAFCXWVFD-RNFRBKRXSA-N 1 2 218.278 -0.464 50 30 BBEALO C#CCNC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000032757810 538950874 /nfs/dbraw/zinc/95/08/74/538950874.db2.gz CNTGWLMKJUAFCS-NXEZZACHSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000032757811 538546217 /nfs/dbraw/zinc/54/62/17/538546217.db2.gz CNTGWLMKJUAFCS-UWVGGRQHSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000034868159 537858552 /nfs/dbraw/zinc/85/85/52/537858552.db2.gz PFNFERZZJBSPKT-NXEZZACHSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000034868159 537858548 /nfs/dbraw/zinc/85/85/48/537858548.db2.gz PFNFERZZJBSPKT-NXEZZACHSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000034868160 537860009 /nfs/dbraw/zinc/86/00/09/537860009.db2.gz PFNFERZZJBSPKT-ZJUUUORDSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@H+]1C[C@H](C)OC[C@H]1C ZINC000034868160 537860001 /nfs/dbraw/zinc/86/00/01/537860001.db2.gz PFNFERZZJBSPKT-ZJUUUORDSA-N 1 2 210.277 -0.155 50 30 BBEALO C#CCNC(=O)C[N@H+](CC(N)=O)CC(C)C ZINC000046512760 188325941 /nfs/dbraw/zinc/32/59/41/188325941.db2.gz ILKWUGMIHUEZBU-UHFFFAOYSA-N 1 2 225.292 -0.821 50 30 BBEALO C#CCNC(=O)C[N@@H+](CC(N)=O)CC(C)C ZINC000046512760 188325939 /nfs/dbraw/zinc/32/59/39/188325939.db2.gz ILKWUGMIHUEZBU-UHFFFAOYSA-N 1 2 225.292 -0.821 50 30 BBEALO C#CCNC(=O)C[N@H+]1CCC[C@@H]1C(=O)NC1CC1 ZINC000049332642 187357335 /nfs/dbraw/zinc/35/73/35/187357335.db2.gz CCDYABUMMVGGPH-LLVKDONJSA-N 1 2 249.314 -0.521 50 30 BBEALO C#CCNC(=O)C[N@@H+]1CCC[C@@H]1C(=O)NC1CC1 ZINC000049332642 187357333 /nfs/dbraw/zinc/35/73/33/187357333.db2.gz CCDYABUMMVGGPH-LLVKDONJSA-N 1 2 249.314 -0.521 50 30 BBEALO C#CCNC(=O)C[N@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000049332643 187357362 /nfs/dbraw/zinc/35/73/62/187357362.db2.gz CCDYABUMMVGGPH-NSHDSACASA-N 1 2 249.314 -0.521 50 30 BBEALO C#CCNC(=O)C[N@@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000049332643 187357360 /nfs/dbraw/zinc/35/73/60/187357360.db2.gz CCDYABUMMVGGPH-NSHDSACASA-N 1 2 249.314 -0.521 50 30 BBEALO C#CCNC(=O)C[N@@H+]1CCOCC1(C)C ZINC000049981371 539010407 /nfs/dbraw/zinc/01/04/07/539010407.db2.gz WMJGYLNRWADLLM-UHFFFAOYSA-N 1 2 210.277 -0.153 50 30 BBEALO C#CCNC(=O)C[N@H+]1CCOCC1(C)C ZINC000049981371 539010406 /nfs/dbraw/zinc/01/04/06/539010406.db2.gz WMJGYLNRWADLLM-UHFFFAOYSA-N 1 2 210.277 -0.153 50 30 BBEALO C=CC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000052797493 166355558 /nfs/dbraw/zinc/35/55/58/166355558.db2.gz BBHDEVRUBBGHOO-UHFFFAOYSA-N 1 2 204.295 -0.250 50 30 BBEALO N#Cc1nccnc1N1CC[NH+](CCO)CC1 ZINC000054378805 132364567 /nfs/dbraw/zinc/36/45/67/132364567.db2.gz UXZZJZJHDUPLME-UHFFFAOYSA-N 1 2 233.275 -0.537 50 30 BBEALO C=CC[N@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000058050599 166356154 /nfs/dbraw/zinc/35/61/54/166356154.db2.gz FNYJRWJLTAXWFQ-MRVPVSSYSA-N 1 2 212.249 -0.464 50 30 BBEALO C=CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000058050599 166356151 /nfs/dbraw/zinc/35/61/51/166356151.db2.gz FNYJRWJLTAXWFQ-MRVPVSSYSA-N 1 2 212.249 -0.464 50 30 BBEALO C=CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000058050604 166355624 /nfs/dbraw/zinc/35/56/24/166355624.db2.gz FNYJRWJLTAXWFQ-QMMMGPOBSA-N 1 2 212.249 -0.464 50 30 BBEALO C=CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000058050604 166355622 /nfs/dbraw/zinc/35/56/22/166355622.db2.gz FNYJRWJLTAXWFQ-QMMMGPOBSA-N 1 2 212.249 -0.464 50 30 BBEALO C#CC[NH+]1CCN(Cn2nccc2[N+](=O)[O-])CC1 ZINC000058171428 398071125 /nfs/dbraw/zinc/07/11/25/398071125.db2.gz HJUNGSPENKNJQL-UHFFFAOYSA-N 1 2 249.274 0.000 50 30 BBEALO C=CCNC(=O)C[N@H+](C)CC(=O)NC1CC1 ZINC000058246476 166367102 /nfs/dbraw/zinc/36/71/02/166367102.db2.gz TXFKHFPTTBRXEP-UHFFFAOYSA-N 1 2 225.292 -0.501 50 30 BBEALO C=CCNC(=O)C[N@@H+](C)CC(=O)NC1CC1 ZINC000058246476 166367100 /nfs/dbraw/zinc/36/71/00/166367100.db2.gz TXFKHFPTTBRXEP-UHFFFAOYSA-N 1 2 225.292 -0.501 50 30 BBEALO C#CCC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000064432543 166137890 /nfs/dbraw/zinc/13/78/90/166137890.db2.gz GYMPWDIPHVMYKR-UHFFFAOYSA-N 1 2 216.306 -0.413 50 30 BBEALO C#CCNC(=O)C[N@H+]1CCO[C@H](CC)C1 ZINC000069382800 527004224 /nfs/dbraw/zinc/00/42/24/527004224.db2.gz DHXDIFZFVHIICW-SNVBAGLBSA-N 1 2 210.277 -0.153 50 30 BBEALO C#CCNC(=O)C[N@@H+]1CCO[C@H](CC)C1 ZINC000069382800 527004219 /nfs/dbraw/zinc/00/42/19/527004219.db2.gz DHXDIFZFVHIICW-SNVBAGLBSA-N 1 2 210.277 -0.153 50 30 BBEALO C#CCNC(=O)C[N@H+]1CCO[C@@H](CC)C1 ZINC000069382805 388416039 /nfs/dbraw/zinc/41/60/39/388416039.db2.gz DHXDIFZFVHIICW-JTQLQIEISA-N 1 2 210.277 -0.153 50 30 BBEALO C#CCNC(=O)C[N@@H+]1CCO[C@@H](CC)C1 ZINC000069382805 388416038 /nfs/dbraw/zinc/41/60/38/388416038.db2.gz DHXDIFZFVHIICW-JTQLQIEISA-N 1 2 210.277 -0.153 50 30 BBEALO CCOC(=O)C(=O)C1=CS[C@H]([NH3+])O1 ZINC000071787952 170183593 /nfs/dbraw/zinc/18/35/93/170183593.db2.gz UWHLDZBQLIRNGW-SSDOTTSWSA-N 1 2 203.219 -0.034 50 30 BBEALO CCOC(=O)C(=O)C1=CS[C@@H]([NH3+])O1 ZINC000071787953 170183611 /nfs/dbraw/zinc/18/36/11/170183611.db2.gz UWHLDZBQLIRNGW-ZETCQYMHSA-N 1 2 203.219 -0.034 50 30 BBEALO CC#CC[NH+]1CCN(C(=O)COC)CC1 ZINC000071924078 188047775 /nfs/dbraw/zinc/04/77/75/188047775.db2.gz HDDZTZYDJFPHDU-UHFFFAOYSA-N 1 2 210.277 -0.200 50 30 BBEALO O=C(NCC#CC[NH+]1CCOCC1)C1CC1 ZINC000075164833 182120944 /nfs/dbraw/zinc/12/09/44/182120944.db2.gz PFQUTUFCFCFBBV-UHFFFAOYSA-N 1 2 222.288 -0.152 50 30 BBEALO CC[C@]1([NH3+])NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547474 384779087 /nfs/dbraw/zinc/77/90/87/384779087.db2.gz QXCCPNOHDFEMRG-UASFKTIASA-N 1 2 215.216 -0.645 50 30 BBEALO CC#CCC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000095943129 385312402 /nfs/dbraw/zinc/31/24/02/385312402.db2.gz WEKAUYYALURYPE-UHFFFAOYSA-N 1 2 230.333 -0.023 50 30 BBEALO N#CCCNC(=O)CN1CCn2cc[nH+]c2C1 ZINC000097201366 398319463 /nfs/dbraw/zinc/31/94/63/398319463.db2.gz AWXZXUWTNPGMQL-UHFFFAOYSA-N 1 2 233.275 -0.271 50 30 BBEALO C#CCN1CC[NH+](CCOC(=O)N(C)C)CC1 ZINC000159592982 350919439 /nfs/dbraw/zinc/91/94/39/350919439.db2.gz PLLBSHHVXJSMLQ-UHFFFAOYSA-N 1 2 239.319 -0.065 50 30 BBEALO C#CC[NH+]1CCN(CCOC(=O)N(C)C)CC1 ZINC000159592982 350919434 /nfs/dbraw/zinc/91/94/34/350919434.db2.gz PLLBSHHVXJSMLQ-UHFFFAOYSA-N 1 2 239.319 -0.065 50 30 BBEALO CC(C)(C=O)[NH+]1CCN(C2COC2)CC1 ZINC000169804443 398031672 /nfs/dbraw/zinc/03/16/72/398031672.db2.gz YLAVBAIYUSJUSH-UHFFFAOYSA-N 1 2 212.293 -0.020 50 30 BBEALO COCC(=O)NCC#CC[NH+]1CCOCC1 ZINC000206635601 174047038 /nfs/dbraw/zinc/04/70/38/174047038.db2.gz SVLCDWOCMXEZBK-UHFFFAOYSA-N 1 2 226.276 -0.915 50 30 BBEALO CC[C@]1([NH3+])NC(=O)[C@@]2(C#N)[C@@H]1C2(C#N)C#N ZINC000230288172 388366087 /nfs/dbraw/zinc/36/60/87/388366087.db2.gz QXCCPNOHDFEMRG-QUNWWBBNSA-N 1 2 215.216 -0.645 50 30 BBEALO C=C[C@@](C)(O)CC(=O)NCC[NH+]1CCOCC1 ZINC000240333617 384834955 /nfs/dbraw/zinc/83/49/55/384834955.db2.gz FEIFDIWXQGFXCW-GFCCVEGCSA-N 1 2 242.319 -0.238 50 30 BBEALO C=C[C@](C)(O)CC(=O)NCC[NH+]1CCOCC1 ZINC000240333618 384834258 /nfs/dbraw/zinc/83/42/58/384834258.db2.gz FEIFDIWXQGFXCW-LBPRGKRZSA-N 1 2 242.319 -0.238 50 30 BBEALO C#CCNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000253418266 518272759 /nfs/dbraw/zinc/27/27/59/518272759.db2.gz NJRDFQMBBDIEFM-UHFFFAOYSA-N 1 2 222.288 -0.009 50 30 BBEALO O=C(NCC[NH+]1CCOCC1)N1CCCO1 ZINC000328593857 527585987 /nfs/dbraw/zinc/58/59/87/527585987.db2.gz RXDHYBTYKWQTKU-UHFFFAOYSA-N 1 2 229.280 -0.130 50 30 BBEALO