smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOS(=O)(=O)CS(C)(=O)=O ZINC000001582661 170470570 /nfs/dbraw/zinc/47/05/70/170470570.db2.gz SJEWVQQNCSXMNO-UHFFFAOYSA-N 0 0 202.253 -0.645 1 30 BBEFRN Cc1cn([C@@H]2C=CC(=O)[C@H](C)O2)c(=O)[nH]c1=O ZINC000001625739 179560156 /nfs/dbraw/zinc/56/01/56/179560156.db2.gz QPYYQASWHIBPQN-CBAPKCEASA-N 0 0 236.227 -0.112 1 30 BBEFRN CCOC(=O)CC(=O)ON(C)C(C)=O ZINC000001629977 170197097 /nfs/dbraw/zinc/19/70/97/170197097.db2.gz YBNZVRKNFHSBFA-UHFFFAOYSA-N 0 0 203.194 -0.124 1 30 BBEFRN C=CCOC(=O)Cn1cc(C)c(=O)[nH]c1=O ZINC000001636114 166412313 /nfs/dbraw/zinc/41/23/13/166412313.db2.gz OGDPODUWTCDHOX-UHFFFAOYSA-N 0 0 224.216 -0.426 1 30 BBEFRN C=CCn1c(=O)ccn(COCCO)c1=O ZINC000001647349 188226153 /nfs/dbraw/zinc/22/61/53/188226153.db2.gz YUDXCRDKHLGDQD-UHFFFAOYSA-N 0 0 226.232 -0.838 1 30 BBEFRN CCC(=O)ONC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000001856414 168249497 /nfs/dbraw/zinc/24/94/97/168249497.db2.gz KBMLOWDWLMGYHV-UHFFFAOYSA-N 0 0 242.191 -0.224 1 30 BBEFRN Nc1ncnc2c1ncn2[C@H]1O[C@@H](C=O)C[C@@H]1O ZINC000003600151 181810659 /nfs/dbraw/zinc/81/06/59/181810659.db2.gz IYWCYMKHIFQYSB-KORWRZNCSA-N 0 0 249.230 -0.744 1 30 BBEFRN N#Cc1c(N)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] ZINC000003629188 181076888 /nfs/dbraw/zinc/07/68/88/181076888.db2.gz WXUGHYQLALGICW-UHFFFAOYSA-N 0 0 238.153 -0.161 1 30 BBEFRN OC[C@H](O)/C1=C/C#C[C@@H]2O[C@@]23C=CC=C3C#C1 ZINC000004099117 560196412 /nfs/dbraw/zinc/19/64/12/560196412.db2.gz VMDQGDOIIPCVIS-QNPGQJGNSA-N 0 0 226.231 -0.080 1 30 in-vitro BBEFRN COc1nc(/C=N/NC(N)=S)nc(OC)n1 ZINC000005640872 175388607 /nfs/dbraw/zinc/38/86/07/175388607.db2.gz XORRNCYMCYJLEX-YCRREMRBSA-N 0 0 242.264 -0.944 1 30 BBEFRN C#C[C@@]1(CO)CC[C@H](n2ccc(N)nc2=O)O1 ZINC000005826928 166213668 /nfs/dbraw/zinc/21/36/68/166213668.db2.gz OTTKYRQDBZCWQC-KOLCDFICSA-N 0 0 235.243 -0.501 1 30 BBEFRN C#C[C@@]1(CO)CC[C@@H](n2ccc(N)nc2=O)O1 ZINC000005826929 166214058 /nfs/dbraw/zinc/21/40/58/166214058.db2.gz OTTKYRQDBZCWQC-ONGXEEELSA-N 0 0 235.243 -0.501 1 30 BBEFRN C=C1[C@H](CO)OC[C@@H]1n1cnc2c1ncnc2N ZINC000005832370 187363961 /nfs/dbraw/zinc/36/39/61/187363961.db2.gz ZRANXKJKCWABOC-YUMQZZPRSA-N 0 0 247.258 -0.103 1 30 BBEFRN CC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N[C@H]21 ZINC000005924102 187363784 /nfs/dbraw/zinc/36/37/84/187363784.db2.gz MCVBDEAAMOFQNB-NEQVBQRVSA-N 0 0 229.235 -0.001 1 30 BBEFRN C#CCOC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000006005590 188051576 /nfs/dbraw/zinc/05/15/76/188051576.db2.gz NNCFMBDCZRRLBH-KEPMVKOISA-N 0 0 247.250 -0.425 1 30 BBEFRN C[C@H]1O[C@H]1C=CC(=O)[C@H]1C(=O)OC[C@H]1CO ZINC000006031696 560204603 /nfs/dbraw/zinc/20/46/03/560204603.db2.gz XSBZCRLGWCIMRF-MVBWMDHXSA-N 0 0 226.228 -0.320 1 30 in-vitro BBEFRN C[C@@H]1O[C@H]1C=CC(=O)[C@H]1C(=O)OC[C@H]1CO ZINC000006066874 560204866 /nfs/dbraw/zinc/20/48/66/560204866.db2.gz XSBZCRLGWCIMRF-CZEXIGJSSA-N 0 0 226.228 -0.320 1 30 in-vitro BBEFRN [NH2+]=C1C=C(C[C@H]([NH3+])C(=O)[O-])C(=O)C=C1[O-] ZINC000012503792 181206771 /nfs/dbraw/zinc/20/67/71/181206771.db2.gz FKLZKBKFGLLJJV-LURJTMIESA-N 0 0 210.189 -0.241 1 30 in-vivo BBEFRN COC(=O)C[C@]12O[C@H]1C(=O)C(OC)=CC2=O ZINC000013443172 173638271 /nfs/dbraw/zinc/63/82/71/173638271.db2.gz GGCZDTBQVQMCCX-VHSXEESVSA-N 0 0 226.184 -0.631 1 30 BBEFRN C#CCn1c2ncn(C)c2c(=O)n(C)c1=O ZINC000013473626 188052089 /nfs/dbraw/zinc/05/20/89/188052089.db2.gz QBDFVEVAAAVPQN-UHFFFAOYSA-N 0 0 218.216 -0.933 1 30 BBEFRN O=C(N[C@H](CO)C(=O)NO)c1ccc(F)cc1 ZINC000013474946 182323927 /nfs/dbraw/zinc/32/39/27/182323927.db2.gz IYYABIHTZRMMAH-MRVPVSSYSA-N 0 0 242.206 -0.578 1 30 BBEFRN [NH3+]CCCC(=O)N(O)CCC[P@@](=O)([O-])O ZINC000013644090 181371344 /nfs/dbraw/zinc/37/13/44/181371344.db2.gz JBKGBLSHWCULKK-UHFFFAOYSA-N 0 0 240.196 -0.489 1 30 BBEFRN [NH3+]CCC(=O)N(O)CCC[P@@](=O)([O-])O ZINC000013644181 181366247 /nfs/dbraw/zinc/36/62/47/181366247.db2.gz NPRVVDXQQZESLR-UHFFFAOYSA-N 0 0 226.169 -0.879 1 30 BBEFRN COC(=O)ON(C(=O)OC)S(C)(=O)=O ZINC000013780518 173664963 /nfs/dbraw/zinc/66/49/63/173664963.db2.gz FLLCNLOTSVVXNL-UHFFFAOYSA-N 0 0 227.194 -0.288 1 30 BBEFRN CC(C)Cn1nnnc1S(=O)(=O)CC#N ZINC000013815215 187251059 /nfs/dbraw/zinc/25/10/59/187251059.db2.gz LNHZMOSDKHFMHV-UHFFFAOYSA-N 0 0 229.265 -0.374 1 30 BBEFRN CCCn1c2ncn(CC#N)c2c(=O)n(C)c1=O ZINC000013827077 169610979 /nfs/dbraw/zinc/61/09/79/169610979.db2.gz JPOWURTYBWHVAW-UHFFFAOYSA-N 0 0 247.258 -0.170 1 30 BBEFRN C=C(CC[C@H](O)C(C)(C)O)[C@@H](O)CO ZINC000014592268 574413553 /nfs/dbraw/zinc/41/35/53/574413553.db2.gz GGDOZDCNLKHEMH-IUCAKERBSA-N 0 0 204.266 -0.192 1 30 endogenous,in-man BBEFRN C=C(CC[C@@H](O)C(C)(C)O)[C@@H](O)CO ZINC000014592269 574413554 /nfs/dbraw/zinc/41/35/54/574413554.db2.gz GGDOZDCNLKHEMH-DTWKUNHWSA-N 0 0 204.266 -0.192 1 30 endogenous,in-man BBEFRN C=C(CC[C@H](O)C(C)(C)O)[C@H](O)CO ZINC000014592270 574413559 /nfs/dbraw/zinc/41/35/59/574413559.db2.gz GGDOZDCNLKHEMH-BDAKNGLRSA-N 0 0 204.266 -0.192 1 30 endogenous,in-man BBEFRN C=C(CC[C@@H](O)C(C)(C)O)[C@H](O)CO ZINC000014592271 574413557 /nfs/dbraw/zinc/41/35/57/574413557.db2.gz GGDOZDCNLKHEMH-RKDXNWHRSA-N 0 0 204.266 -0.192 1 30 endogenous,in-man BBEFRN C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1 ZINC000014610779 176382614 /nfs/dbraw/zinc/38/26/14/176382614.db2.gz GSXXKILAEILYRX-JRSSMJHLSA-N 0 0 214.217 -0.633 1 30 in-vitro BBEFRN O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@@H]2O ZINC000026001305 187763478 /nfs/dbraw/zinc/76/34/78/187763478.db2.gz NRSBQPLJKFSDJK-ASPPQYHASA-N 0 0 214.220 -0.056 1 30 BBEFRN N#Cc1cn(C[C@H](O)CCO)c2ncnc(N)c12 ZINC000026282054 181161144 /nfs/dbraw/zinc/16/11/44/181161144.db2.gz AIDCJUOFUUHEHX-MRVPVSSYSA-N 0 0 247.258 -0.372 1 30 BBEFRN O=C1C(Br)=C[C@H](O)[C@H]2O[C@@H]12 ZINC000026286113 182713543 /nfs/dbraw/zinc/71/35/43/182713543.db2.gz LCDPFZRKMYSWHQ-LFRDXLMFSA-N 0 0 205.007 -0.024 1 30 BBEFRN C[N+](C)(C)[C@@H](CCCN/C(N)=N/O)C(=O)[O-] ZINC000026380869 717114253 /nfs/dbraw/zinc/11/42/53/717114253.db2.gz JGIQNRVSEVVECF-ZETCQYMHSA-O 0 0 233.292 -0.781 1 30 BBEFRN N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCN1N ZINC000026577716 181070786 /nfs/dbraw/zinc/07/07/86/181070786.db2.gz SJLYSZRTAARKMZ-IMSYWVGJSA-N 0 0 220.276 -0.163 1 30 BBEFRN N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCN1N ZINC000026577717 181061732 /nfs/dbraw/zinc/06/17/32/181061732.db2.gz SJLYSZRTAARKMZ-KATARQTJSA-N 0 0 220.276 -0.163 1 30 BBEFRN Cc1ccc(C(=O)N[C@@H](CO)C(=O)NO)cc1 ZINC000026833238 178423275 /nfs/dbraw/zinc/42/32/75/178423275.db2.gz OXCGMDRYZOLMEW-VIFPVBQESA-N 0 0 238.243 -0.409 1 30 BBEFRN O=C(N[C@@H](CO)C(=O)NO)c1ccc(F)cc1 ZINC000026837234 182286243 /nfs/dbraw/zinc/28/62/43/182286243.db2.gz IYYABIHTZRMMAH-QMMMGPOBSA-N 0 0 242.206 -0.578 1 30 BBEFRN O=C(NO)[C@@H]1COC(c2cccnc2)=N1 ZINC000026936436 182279342 /nfs/dbraw/zinc/27/93/42/182279342.db2.gz CHWFDPAJBGGXDQ-ZETCQYMHSA-N 0 0 207.189 -0.268 1 30 BBEFRN O=C(NO)[C@H]1COC(c2cccnc2)=N1 ZINC000026936442 182280624 /nfs/dbraw/zinc/28/06/24/182280624.db2.gz CHWFDPAJBGGXDQ-SSDOTTSWSA-N 0 0 207.189 -0.268 1 30 BBEFRN O=C(NO)[C@@H]1COC(c2ccncc2)=N1 ZINC000026936447 182278904 /nfs/dbraw/zinc/27/89/04/182278904.db2.gz RBFCDKVVIJZHCW-ZETCQYMHSA-N 0 0 207.189 -0.268 1 30 BBEFRN O=C(NO)[C@H]1COC(c2ccncc2)=N1 ZINC000026936450 182280903 /nfs/dbraw/zinc/28/09/03/182280903.db2.gz RBFCDKVVIJZHCW-SSDOTTSWSA-N 0 0 207.189 -0.268 1 30 BBEFRN CC(C)=CC(=O)C1=C[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O ZINC000027098196 188282742 /nfs/dbraw/zinc/28/27/42/188282742.db2.gz UBYBSZNUSQBRFO-CHWFTXMASA-N 0 0 210.229 -0.049 1 30 BBEFRN CC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O ZINC000027102294 188110471 /nfs/dbraw/zinc/11/04/71/188110471.db2.gz GBMBXOXGPSTVDC-YFTHNKSASA-N 0 0 210.229 -0.049 1 30 BBEFRN CN=C(NC#N)NCCCn1nc(C)ccc1=O ZINC000027213715 187254863 /nfs/dbraw/zinc/25/48/63/187254863.db2.gz NQHKMYYGCSSFHV-UHFFFAOYSA-N 0 0 248.290 -0.412 1 30 BBEFRN N#C[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(N)nc1=O ZINC000027420552 181061776 /nfs/dbraw/zinc/06/17/76/181061776.db2.gz AZLCUIPCKOVFMS-ACLDMZEESA-N 0 0 236.231 -0.755 1 30 BBEFRN C[C@H]1O[C@@]1(C)Cc1cc(=O)n(C)c(=O)n1C ZINC000027520965 177410130 /nfs/dbraw/zinc/41/01/30/177410130.db2.gz FDODINIYMIDPJC-HQJQHLMTSA-N 0 0 224.260 -0.196 1 30 BBEFRN COc1ccc2c(c1)[n+]([O-])c(C#N)c[n+]2[O-] ZINC000027522003 175217122 /nfs/dbraw/zinc/21/71/22/175217122.db2.gz MMUBRJGFSBTYAD-UHFFFAOYSA-N 0 0 217.184 -0.013 1 30 BBEFRN COC1=CC(=O)c2ncnc(NCCO)c2C1=O ZINC000027522685 174014393 /nfs/dbraw/zinc/01/43/93/174014393.db2.gz ZUYVLTSAKBMGLD-UHFFFAOYSA-N 0 0 249.226 -0.210 1 30 BBEFRN N/C(=N\O)NN=Cc1cc(O)c(O)c(O)c1 ZINC000027655791 181179374 /nfs/dbraw/zinc/17/93/74/181179374.db2.gz HEHDWIHEJKQYBQ-XCVCLJGOSA-N 0 0 226.192 -0.569 1 30 BBEFRN O=C1C2=CCC[C@]1(O)C#C/C=C\C#C[C@H]2O ZINC000027765144 187255585 /nfs/dbraw/zinc/25/55/85/187255585.db2.gz NRSBQPLJKFSDJK-IWRMCDHXSA-N 0 0 214.220 -0.056 1 30 BBEFRN O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@H]2O ZINC000027765151 187255505 /nfs/dbraw/zinc/25/55/05/187255505.db2.gz NRSBQPLJKFSDJK-UFFOYUOVSA-N 0 0 214.220 -0.056 1 30 BBEFRN O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]2[C@@]12CO2)[C@@]1(CO1)[C@@H]3O ZINC000027853254 183212964 /nfs/dbraw/zinc/21/29/64/183212964.db2.gz VBTUJYLHVWBOHZ-ULDJCMBNSA-N 0 0 248.278 -0.136 1 30 BBEFRN O[C@@H]1C=C[C@H]2[C@H]3C=C[C@@H]([C@@H]2[C@@]12CO2)[C@@]1(CO1)[C@@H]3O ZINC000027853261 183213430 /nfs/dbraw/zinc/21/34/30/183213430.db2.gz VBTUJYLHVWBOHZ-DPDKDGRESA-N 0 0 248.278 -0.136 1 30 BBEFRN CC1(C)CC(OS(C)(=O)=O)=NN1C(N)=O ZINC000027880662 167889462 /nfs/dbraw/zinc/88/94/62/167889462.db2.gz XIAIAQDWBMXWKD-UHFFFAOYSA-N 0 0 235.265 -0.161 1 30 BBEFRN COC1=C(N2CC2)C(=O)c2cnn(C)c2C1=O ZINC000027997914 174012877 /nfs/dbraw/zinc/01/28/77/174012877.db2.gz IKDCGWPCRPNQGV-UHFFFAOYSA-N 0 0 233.227 -0.027 1 30 BBEFRN NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)n1 ZINC000028708557 181312496 /nfs/dbraw/zinc/31/24/96/181312496.db2.gz WQYWCOTYSUDXCC-DBRKOABJSA-N 0 0 242.256 -0.558 1 30 BBEFRN COCCOC[n+]1ccn(C)c1C=N[O-] ZINC000028767700 174365131 /nfs/dbraw/zinc/36/51/31/174365131.db2.gz JYNAYMUAFBXBOA-UHFFFAOYSA-O 0 0 214.245 -0.259 1 30 BBEFRN C/C=C/C(=O)OCC1=C[C@@H](O)[C@H](O)CC1=O ZINC000028891974 188110581 /nfs/dbraw/zinc/11/05/81/188110581.db2.gz XCLITDBQJGMFNJ-HLKOZVMDSA-N 0 0 226.228 -0.273 1 30 BBEFRN Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](C=O)O1 ZINC000029344322 181811225 /nfs/dbraw/zinc/81/12/25/181811225.db2.gz RCDFJAGJTPJMSL-RRKCRQDMSA-N 0 0 249.230 -0.744 1 30 BBEFRN Cn1c(C[C@@]2(C)CO2)cc(=O)n(C)c1=O ZINC000029489168 180619741 /nfs/dbraw/zinc/61/97/41/180619741.db2.gz DDMZETCBSXORHK-JTQLQIEISA-N 0 0 210.233 -0.585 1 30 BBEFRN CO/N=C(\C#N)C(=O)NCC1=NO[C@H](C)C1 ZINC000029571148 173491749 /nfs/dbraw/zinc/49/17/49/173491749.db2.gz GSEPQTVNLZGWRY-RJSFBCPFSA-N 0 0 224.220 -0.207 1 30 BBEFRN C=C1OC(=O)[C@@]2([C@@H]1O)[C@H](C)C=C[C@H](O)[C@@H]2O ZINC000032296567 187372013 /nfs/dbraw/zinc/37/20/13/187372013.db2.gz VYTPSQHQAWGKGW-SAFKVGCYSA-N 0 0 226.228 -0.668 1 30 BBEFRN CNC(=N[N+](=O)[O-])NC[C@H]1CO[C@@H](C)C1 ZINC000034515525 172957213 /nfs/dbraw/zinc/95/72/13/172957213.db2.gz IPMQIVBYLPGDFC-BQBZGAKWSA-N 0 0 216.241 -0.232 1 30 BBEFRN Cc1ccccc1CNC(=O)[C@H](N)C(=O)NO ZINC000035273394 179279889 /nfs/dbraw/zinc/27/98/89/179279889.db2.gz OVUGDIXUGOZMJR-VIFPVBQESA-N 0 0 237.259 -0.556 1 30 BBEFRN Cc1ccccc1CNC(=O)[C@@H](N)C(=O)NO ZINC000035273398 179279257 /nfs/dbraw/zinc/27/92/57/179279257.db2.gz OVUGDIXUGOZMJR-SECBINFHSA-N 0 0 237.259 -0.556 1 30 BBEFRN CC(C)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000038812938 571754338 /nfs/dbraw/zinc/75/43/38/571754338.db2.gz WPSXZFTVLIAPCN-WDSKDSINSA-N 0 0 220.294 -0.531 1 30 endogenous,in-man BBEFRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000040148523 571754799 /nfs/dbraw/zinc/75/47/99/571754799.db2.gz VBIIZCXWOZDIHS-ACZMJKKPSA-N 0 0 234.321 -0.141 1 30 endogenous,in-vitro BBEFRN NC(=S)N/N=C/c1ccc2no[n+]([O-])c2c1 ZINC000040391486 181317741 /nfs/dbraw/zinc/31/77/41/181317741.db2.gz UKBCXWZEOOKADG-ONNFQVAWSA-N 0 0 237.244 -0.372 1 30 BBEFRN COC(=O)C(=CN1CCNC1=S)C(C)=O ZINC000040409134 173493945 /nfs/dbraw/zinc/49/39/45/173493945.db2.gz LUOVKXZYEUEYSE-ALCCZGGFSA-N 0 0 228.273 -0.178 1 30 BBEFRN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000040439564 571761458 /nfs/dbraw/zinc/76/14/58/571761458.db2.gz VBIIZCXWOZDIHS-VQVTYTSYSA-N 0 0 234.321 -0.141 1 30 endogenous,in-vitro BBEFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000040439602 571762120 /nfs/dbraw/zinc/76/21/20/571762120.db2.gz JSZMKEYEVLDPDO-VQVTYTSYSA-N 0 0 234.321 -0.141 1 30 endogenous,in-man BBEFRN C[C@H]1CC(=O)N(OS(C)(=O)=O)C1=O ZINC000040464965 177062858 /nfs/dbraw/zinc/06/28/58/177062858.db2.gz XXLAEUTYDKZYCU-BYPYZUCNSA-N 0 0 207.207 -0.727 1 30 BBEFRN NC(N=O)NN=Cc1cccc(O)c1O ZINC000040472262 181200112 /nfs/dbraw/zinc/20/01/12/181200112.db2.gz PZTGMIVJDJXUOH-ONNFQVAWSA-N 0 0 210.193 -0.065 1 30 BBEFRN C=C1OC(=O)[C@@]2([C@H]1O)[C@H](C)CCC(=O)[C@@H]2O ZINC000040829521 188042600 /nfs/dbraw/zinc/04/26/00/188042600.db2.gz ANHHAPDWNRZSRR-SIWOTSRUSA-N 0 0 226.228 -0.236 1 30 BBEFRN CC(/C=N/NC(=S)N(C)C)=N\NC(N)=S ZINC000043598736 188121531 /nfs/dbraw/zinc/12/15/31/188121531.db2.gz LQZWGZNJJOCFIL-LUZURFALSA-N 0 0 246.365 -0.383 1 30 BBEFRN NC(N=O)NN=Cc1ccc(O)cc1O ZINC000049802934 181200289 /nfs/dbraw/zinc/20/02/89/181200289.db2.gz PNGMLNSGKLHQOW-ONNFQVAWSA-N 0 0 210.193 -0.065 1 30 BBEFRN N/C(CCN1C=N[C@@H]([N+](=O)[O-])C1)=N\O ZINC000049925480 181182601 /nfs/dbraw/zinc/18/26/01/181182601.db2.gz LKGMPPZNLNMFKU-LURJTMIESA-N 0 0 201.186 -0.930 1 30 BBEFRN CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000050027077 571766507 /nfs/dbraw/zinc/76/65/07/571766507.db2.gz VBIIZCXWOZDIHS-LYFYHCNISA-N 0 0 234.321 -0.141 1 30 endogenous,in-vitro BBEFRN CC(C)[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027149 571766198 /nfs/dbraw/zinc/76/61/98/571766198.db2.gz WPSXZFTVLIAPCN-RITPCOANSA-N 0 0 220.294 -0.531 1 30 endogenous,in-man BBEFRN CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027529 574415045 /nfs/dbraw/zinc/41/50/45/574415045.db2.gz VBIIZCXWOZDIHS-XVMARJQXSA-N 0 0 234.321 -0.141 1 30 endogenous,in-man BBEFRN CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027549 574415055 /nfs/dbraw/zinc/41/50/55/574415055.db2.gz VBIIZCXWOZDIHS-RRKCRQDMSA-N 0 0 234.321 -0.141 1 30 endogenous,in-man BBEFRN CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027785 571768980 /nfs/dbraw/zinc/76/89/80/571768980.db2.gz WPSXZFTVLIAPCN-NTSWFWBYSA-N 0 0 220.294 -0.531 1 30 endogenous,in-man BBEFRN CC(C)[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027788 571768872 /nfs/dbraw/zinc/76/88/72/571768872.db2.gz WPSXZFTVLIAPCN-PHDIDXHHSA-N 0 0 220.294 -0.531 1 30 endogenous,in-man BBEFRN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000056635205 574415277 /nfs/dbraw/zinc/41/52/77/574415277.db2.gz VBIIZCXWOZDIHS-QYNIQEEDSA-N 0 0 234.321 -0.141 1 30 endogenous,in-man BBEFRN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000056635206 574415294 /nfs/dbraw/zinc/41/52/94/574415294.db2.gz VBIIZCXWOZDIHS-FSDSQADBSA-N 0 0 234.321 -0.141 1 30 endogenous,in-man BBEFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000056635210 571770223 /nfs/dbraw/zinc/77/02/23/571770223.db2.gz JSZMKEYEVLDPDO-DSYKOEDSSA-N 0 0 234.321 -0.141 1 30 endogenous,in-man BBEFRN CN1CCN(c2nc(C(N)=O)cnc2C#N)CC1 ZINC000066078101 132390598 /nfs/dbraw/zinc/39/05/98/132390598.db2.gz LGGMXYFMTHTIBK-UHFFFAOYSA-N 0 0 246.274 -0.801 1 30 BBEFRN N#Cc1ncc(C(N)=O)nc1N1CCOCC1 ZINC000066103687 132390524 /nfs/dbraw/zinc/39/05/24/132390524.db2.gz UTDSMELAFKZKOY-UHFFFAOYSA-N 0 0 233.231 -0.716 1 30 BBEFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000069485789 574048892 /nfs/dbraw/zinc/04/88/92/574048892.db2.gz VBIIZCXWOZDIHS-DSYKOEDSSA-N 0 0 234.321 -0.141 1 30 endogenous,in-vitro BBEFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000069485876 574415514 /nfs/dbraw/zinc/41/55/14/574415514.db2.gz JSZMKEYEVLDPDO-FSDSQADBSA-N 0 0 234.321 -0.141 1 30 endogenous,in-vitro BBEFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000069485878 574415516 /nfs/dbraw/zinc/41/55/16/574415516.db2.gz JSZMKEYEVLDPDO-QYNIQEEDSA-N 0 0 234.321 -0.141 1 30 endogenous,in-vitro BBEFRN CC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000069488586 574416447 /nfs/dbraw/zinc/41/64/47/574416447.db2.gz CCLKORKIJXKRCE-UHFFFAOYSA-N 0 0 216.241 -0.539 1 30 endogenous,in-vitro BBEFRN NC(=[NH2+])NCCCC(NC=O)C(=O)[O-] ZINC000069488734 574416490 /nfs/dbraw/zinc/41/64/90/574416490.db2.gz ZCDDWPWUMOJTCF-UHFFFAOYSA-N 0 0 202.214 -0.929 1 30 endogenous,in-vitro BBEFRN CO[C@@H]1C[C@@H]2[C@@H](O)[C@H]3O[C@@]3(CO)[C@H]2[C@@H](OC)O1 ZINC000070454352 560048355 /nfs/dbraw/zinc/04/83/55/560048355.db2.gz BVYJKUKAFKCKMT-WTSDTLAVSA-N 0 0 246.259 -0.912 1 30 biogenic,in-vitro BBEFRN Cc1cn([C@H]2OCC=CC2=O)c(=O)[nH]c1=O ZINC000071296860 179561559 /nfs/dbraw/zinc/56/15/59/179561559.db2.gz GYGILYWJCBTVJX-VIFPVBQESA-N 0 0 222.200 -0.501 1 30 BBEFRN COc1coc(/C=N/NC(N)=S)cc1=O ZINC000072113879 175387397 /nfs/dbraw/zinc/38/73/97/175387397.db2.gz WLXSBCSYBDQVQA-XCVCLJGOSA-N 0 0 227.245 -0.185 1 30 BBEFRN N#Cc1cc2c(N)ncnc2nc1NCCO ZINC000073140532 181092703 /nfs/dbraw/zinc/09/27/03/181092703.db2.gz WSKJBEAUZWPRKV-UHFFFAOYSA-N 0 0 230.231 -0.117 1 30 BBEFRN NC(=O)c1ccccc1NC(=O)C/C(N)=N/O ZINC000095572352 181306758 /nfs/dbraw/zinc/30/67/58/181306758.db2.gz OOTMSPPAXLVYMR-UHFFFAOYSA-N 0 0 236.231 -0.140 1 30 BBEFRN C#CCNC(=O)c1cn(CCOC(C)=O)nn1 ZINC000095597471 166185529 /nfs/dbraw/zinc/18/55/29/166185529.db2.gz HBTYKASSTYPHJV-UHFFFAOYSA-N 0 0 236.231 -0.796 1 30 BBEFRN C=C1C[C@@](C)(Cn2ccc(=O)[nH]c2=O)OC1=O ZINC000095863690 188223565 /nfs/dbraw/zinc/22/35/65/188223565.db2.gz JCMQJXWSRAZBTR-NSHDSACASA-N 0 0 236.227 -0.202 1 30 BBEFRN O=C(Cc1sc(N2CCCC2)nc1O)NO ZINC000096269509 182024245 /nfs/dbraw/zinc/02/42/45/182024245.db2.gz AFKLEVSACXFIQN-LURJTMIESA-N 0 0 243.288 -0.024 1 30 BBEFRN O=C(Cc1sc(N2CCCC2)nc1O)NO ZINC000096269510 182032037 /nfs/dbraw/zinc/03/20/37/182032037.db2.gz AFKLEVSACXFIQN-ZCFIWIBFSA-N 0 0 243.288 -0.024 1 30 BBEFRN COC1=CC(=O)c2c(c(CO)nn2C)C1=O ZINC000096923216 174012899 /nfs/dbraw/zinc/01/28/99/174012899.db2.gz NTLVFDXQJMUZCL-UHFFFAOYSA-N 0 0 222.200 -0.178 1 30 BBEFRN [NH3+][C@@H](CS)C(=O)NC(CS)C(=O)[O-] ZINC000100386257 574417483 /nfs/dbraw/zinc/41/74/83/574417483.db2.gz LZCRPPHWAVNPOB-VKHMYHEASA-N 0 0 224.307 -0.425 1 30 endogenous,in-vitro BBEFRN [NH3+][C@H](CS)C(=O)NC(CS)C(=O)[O-] ZINC000100386261 574417507 /nfs/dbraw/zinc/41/75/07/574417507.db2.gz LZCRPPHWAVNPOB-GSVOUGTGSA-N 0 0 224.307 -0.425 1 30 endogenous,in-vitro BBEFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000100386344 574417495 /nfs/dbraw/zinc/41/74/95/574417495.db2.gz FWMFMDNJKJRSDX-DMTCNVIQSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000100386348 574417513 /nfs/dbraw/zinc/41/75/13/574417513.db2.gz FWMFMDNJKJRSDX-IMJSIDKUSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000100386350 571805251 /nfs/dbraw/zinc/80/52/51/571805251.db2.gz FWMFMDNJKJRSDX-QWWZWVQMSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@H](O)C(NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000100386354 574417521 /nfs/dbraw/zinc/41/75/21/574417521.db2.gz FWMFMDNJKJRSDX-IUYQGCFVSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CS)C(=O)[O-] ZINC000100388143 574418149 /nfs/dbraw/zinc/41/81/49/574418149.db2.gz FDQJJJBZOFGRBS-NQXXGFSBSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(CS)C(=O)[O-] ZINC000100388149 574418169 /nfs/dbraw/zinc/41/81/69/574418169.db2.gz FDQJJJBZOFGRBS-WVZVXSGGSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(CS)C(=O)[O-] ZINC000100388154 571809805 /nfs/dbraw/zinc/80/98/05/571809805.db2.gz FDQJJJBZOFGRBS-WUJLRWPWSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(CS)C(=O)[O-] ZINC000100388157 574418153 /nfs/dbraw/zinc/41/81/53/574418153.db2.gz FDQJJJBZOFGRBS-UCORVYFPSA-N 0 0 222.266 -0.974 1 30 endogenous,in-vitro BBEFRN CC[C@H]1CC(=O)N(OS(C)(=O)=O)C1=O ZINC000100758509 187290957 /nfs/dbraw/zinc/29/09/57/187290957.db2.gz JYRSZEBPRVWYKO-YFKPBYRVSA-N 0 0 221.234 -0.337 1 30 BBEFRN C[C@@H]1CC(=O)N(OS(C)(=O)=O)C1=O ZINC000100758627 176049612 /nfs/dbraw/zinc/04/96/12/176049612.db2.gz XXLAEUTYDKZYCU-SCSAIBSYSA-N 0 0 207.207 -0.727 1 30 BBEFRN C=CC(=CNC(=O)[C@@H](O)C[C@H]([NH3+])C(=O)[O-])CO ZINC000100771709 574418534 /nfs/dbraw/zinc/41/85/34/574418534.db2.gz VYDAYIZJJUOQMT-ICLDZVTRSA-N 0 0 244.247 -0.832 1 30 endogenous,in-man BBEFRN N#Cc1c(N)[n+]([O-])c2cc(F)ccc2[n+]1[O-] ZINC000100801610 181077665 /nfs/dbraw/zinc/07/76/65/181077665.db2.gz DXDSCNQFMWRBJJ-UHFFFAOYSA-N 0 0 220.163 -0.300 1 30 BBEFRN COc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-] ZINC000100802284 175217244 /nfs/dbraw/zinc/21/72/44/175217244.db2.gz URNLWVAUXDSGAA-UHFFFAOYSA-N 0 0 232.199 -0.431 1 30 BBEFRN N#Cc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-] ZINC000100802918 181132363 /nfs/dbraw/zinc/13/23/63/181132363.db2.gz WVYNQPTVLWXFIB-UHFFFAOYSA-N 0 0 227.183 -0.568 1 30 BBEFRN C=C1C(=O)C(N2CC2)=C(N2CC2)C(=O)C1N1CC1 ZINC000100839773 168088416 /nfs/dbraw/zinc/08/84/16/168088416.db2.gz VRGDDLWHLCAZGV-UHFFFAOYSA-N 0 0 245.282 -0.429 1 30 BBEFRN N/C(CCN1C=N[C@H]([N+](=O)[O-])C1)=N\O ZINC000100978390 181182976 /nfs/dbraw/zinc/18/29/76/181182976.db2.gz LKGMPPZNLNMFKU-ZCFIWIBFSA-N 0 0 201.186 -0.930 1 30 BBEFRN N#Cc1c(N)[n+]([O-])c2ccc(F)cc2[n+]1[O-] ZINC000101312427 181077050 /nfs/dbraw/zinc/07/70/50/181077050.db2.gz NIBCSBDGGGAMEA-UHFFFAOYSA-N 0 0 220.163 -0.300 1 30 BBEFRN CCCNC1=NC(=O)N(C)C(=O)/C1=N/O ZINC000101831596 169255599 /nfs/dbraw/zinc/25/55/99/169255599.db2.gz UWOPLEIQIJITFN-VZUCSPMQSA-N 0 0 212.209 -0.193 1 30 BBEFRN C=C[C@H]1CC(NC(=O)/C(C#N)=N/OC)=NO1 ZINC000103181785 188323355 /nfs/dbraw/zinc/32/33/55/188323355.db2.gz ONFATIPSQXGAEJ-AVIBYBNCSA-N 0 0 222.204 -0.083 1 30 BBEFRN CN1CCN(C[C@@H]2CCOC2)/C(=N\C#N)C1=O ZINC000103190393 173085789 /nfs/dbraw/zinc/08/57/89/173085789.db2.gz AGIXBXOWTIRXQT-FWSONLODSA-N 0 0 236.275 -0.324 1 30 BBEFRN CN1CCN(C[C@H]2CCOC2)/C(=N\C#N)C1=O ZINC000103190396 173085270 /nfs/dbraw/zinc/08/52/70/173085270.db2.gz AGIXBXOWTIRXQT-BLKPKJALSA-N 0 0 236.275 -0.324 1 30 BBEFRN CNC(=N[N+](=O)[O-])NC[C@H]1CCCOC1 ZINC000103209762 172956506 /nfs/dbraw/zinc/95/65/06/172956506.db2.gz DXLXZPMVVUKXDR-SSDOTTSWSA-N 0 0 216.241 -0.230 1 30 BBEFRN CN1COCN(C[C@@H]2CCOC2)/C1=N/[N+](=O)[O-] ZINC000103209790 173180474 /nfs/dbraw/zinc/18/04/74/173180474.db2.gz PJNTWFPMUWHTNH-VPOJCXOPSA-N 0 0 244.251 -0.250 1 30 BBEFRN CN1COCN(C[C@H]2CCOC2)/C1=N/[N+](=O)[O-] ZINC000103209794 173179324 /nfs/dbraw/zinc/17/93/24/173179324.db2.gz PJNTWFPMUWHTNH-KGSKPCQNSA-N 0 0 244.251 -0.250 1 30 BBEFRN CNNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000103235906 172957625 /nfs/dbraw/zinc/95/76/25/172957625.db2.gz VFBOGZBMWBKVPD-VZUCSPMQSA-N 0 0 226.236 -0.752 1 30 BBEFRN CC(=O)NC(=N[N+](=O)[O-])NC[C@@H]1CCOC1 ZINC000103291778 187291589 /nfs/dbraw/zinc/29/15/89/187291589.db2.gz ZSNQSENAGIRDRF-ZETCQYMHSA-N 0 0 230.224 -0.704 1 30 BBEFRN CC(=O)NC(=N[N+](=O)[O-])NC[C@H]1CCOC1 ZINC000103291780 188150627 /nfs/dbraw/zinc/15/06/27/188150627.db2.gz ZSNQSENAGIRDRF-SSDOTTSWSA-N 0 0 230.224 -0.704 1 30 BBEFRN CNC(=N[N+](=O)[O-])NC[C@@H]1CCO[C@H]1OC ZINC000103291876 172956981 /nfs/dbraw/zinc/95/69/81/172956981.db2.gz IGNOYRDGRHSCQV-NKWVEPMBSA-N 0 0 232.240 -0.648 1 30 BBEFRN CNC(=N[N+](=O)[O-])NC[C@H]1CCO[C@H]1OC ZINC000103291879 172956972 /nfs/dbraw/zinc/95/69/72/172956972.db2.gz IGNOYRDGRHSCQV-RNFRBKRXSA-N 0 0 232.240 -0.648 1 30 BBEFRN N#Cc1c(N)[n+]([O-])c2cc(N)ccc2[n+]1[O-] ZINC000150567191 181077712 /nfs/dbraw/zinc/07/77/12/181077712.db2.gz IZHBXTRWXHEDAJ-UHFFFAOYSA-N 0 0 217.188 -0.857 1 30 BBEFRN N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cn[nH]n1 ZINC000169310697 181058264 /nfs/dbraw/zinc/05/82/64/181058264.db2.gz AUGPBTYKMNUDPD-ZETCQYMHSA-N 0 0 248.246 -0.951 1 30 BBEFRN N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nnc[nH]1 ZINC000169310698 181058252 /nfs/dbraw/zinc/05/82/52/181058252.db2.gz LTHNMKNDEOGPBM-ZETCQYMHSA-N 0 0 248.246 -0.951 1 30 BBEFRN CN=C(NC#N)NCCNc1nccc(N)n1 ZINC000169327597 172957202 /nfs/dbraw/zinc/95/72/02/172957202.db2.gz MEARZKSAHATTMZ-UHFFFAOYSA-N 0 0 234.267 -0.883 1 30 BBEFRN C=CCN(CC=C)[C@@H](CN1CC1)C(N)=O ZINC000169344923 166337910 /nfs/dbraw/zinc/33/79/10/166337910.db2.gz ZSRFZMQTTAFOHI-JTQLQIEISA-N 0 0 209.293 -0.170 1 30 BBEFRN C=CCN(CC=C)[C@H](CN1CC1)C(N)=O ZINC000169344924 166337532 /nfs/dbraw/zinc/33/75/32/166337532.db2.gz ZSRFZMQTTAFOHI-SNVBAGLBSA-N 0 0 209.293 -0.170 1 30 BBEFRN C[C@@H]1C[C@@H](O)[C@@H](O)/C=C\[C@@H]2O[C@@H]2C(=O)O1 ZINC000169370635 176383462 /nfs/dbraw/zinc/38/34/62/176383462.db2.gz GSXXKILAEILYRX-GZDHQMCKSA-N 0 0 214.217 -0.633 1 30 BBEFRN O=C1CC[C@@H]([C@@H](O)C#CC#CC#CCO)O1 ZINC000211216535 560044140 /nfs/dbraw/zinc/04/41/40/560044140.db2.gz BEWNMGCMEFDYFZ-QWRGUYRKSA-N 0 0 218.208 -0.945 1 30 biogenic BBEFRN CN1C[C@]2([N+](=O)[O-])C=CC(=O)[C@]([N+](=O)[O-])(C1)C2 ZINC000019848766 173200625 /nfs/dbraw/zinc/20/06/25/173200625.db2.gz WMJFADAIHCMZEO-DTWKUNHWSA-N 0 0 241.203 -0.508 2 30 BBEFRN O=C(C=CNCC(=O)CCO)n1ccnc1 ZINC000077271893 368336459 /nfs/dbraw/zinc/33/64/59/368336459.db2.gz JACCGQYSPGDODK-QDEBKDIKSA-N 0 0 223.232 -0.064 2 30 BBEFRN C=CC(=O)C1CN(C(=O)C=C)NN(C(=O)C=C)C1 ZINC000114936909 368413783 /nfs/dbraw/zinc/41/37/83/368413783.db2.gz HYQGAHNJKYCOSH-UHFFFAOYSA-N 0 0 249.270 -0.180 2 30 BBEFRN CC(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O ZINC000144294420 368412978 /nfs/dbraw/zinc/41/29/78/368412978.db2.gz FDQTZBXEFRHIEL-YFKPBYRVSA-N 0 0 228.204 -0.882 2 30 BBEFRN CCN(CC)C(=[NH2+])NOS(=O)(=O)[O-] ZINC000205409040 348510299 /nfs/dbraw/zinc/51/02/99/348510299.db2.gz NZFTWRCFTZRYHD-UHFFFAOYSA-N 0 0 211.243 -0.623 2 30 BBEFRN