smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H]1CC(=O)CC(=Nc2nn[n-]n2)C1 ZINC000006563888 342779278 /nfs/dbraw/zinc/77/92/78/342779278.db2.gz UUDUKBFDNRHTKG-QMMMGPOBSA-N -1 3 235.291 1.521 50 30 BDEAHM CC(C)C[C@@H]1CC(=O)C=C(Nc2nnn[n-]2)C1 ZINC000006563888 342779280 /nfs/dbraw/zinc/77/92/80/342779280.db2.gz UUDUKBFDNRHTKG-QMMMGPOBSA-N -1 3 235.291 1.521 50 30 BDEAHM Cc1ccc(NC(=O)C(C#N)=N[O-])cc1 ZINC000006996651 342787487 /nfs/dbraw/zinc/78/74/87/342787487.db2.gz XDDLHKDCBPCIAT-VIFPVBQESA-N -1 3 203.201 1.592 50 30 BDEAHM CN(C)CC#Cc1ccc(/C=N/[O-])cc1 ZINC000012367504 187250778 /nfs/dbraw/zinc/25/07/78/187250778.db2.gz KCAYJJSGXZVSAB-JLHYYAGUSA-N -1 3 202.257 1.408 50 30 BDEAHM N#Cc1nc(-c2cccc([O-])c2)oc1N ZINC000006649840 181167447 /nfs/dbraw/zinc/16/74/47/181167447.db2.gz CISRXMSIFHATAI-UHFFFAOYSA-N -1 3 201.185 1.501 50 30 BDEAHM N/C(COc1ccccc1Br)=N\[O-] ZINC000019472629 181183920 /nfs/dbraw/zinc/18/39/20/181183920.db2.gz KJWDCSACXYFXSB-UHFFFAOYSA-N -1 3 245.076 1.574 50 30 BDEAHM O=C1CS/C(=N\N=C\c2ccccc2)[N-]1 ZINC000006514354 359807195 /nfs/dbraw/zinc/80/71/95/359807195.db2.gz PYLFIXICMYGMMZ-IZZDOVSWSA-N -1 3 219.269 1.240 50 30 BDEAHM [O-]c1cc(O)ccc1C=NN1CCCCC1 ZINC000254294803 388634887 /nfs/dbraw/zinc/63/48/87/388634887.db2.gz OMCGXNKKRGGPCS-UHFFFAOYSA-N -1 3 220.272 1.918 50 30 BDEAHM COC(=O)C([O-])=C(C#N)c1ccccc1Cl ZINC000005669509 397929478 /nfs/dbraw/zinc/92/94/78/397929478.db2.gz WFCBJNYCCHZSHP-QMMMGPOBSA-N -1 3 237.642 1.689 50 30 BDEAHM CCOC(=O)C(C#N)=N[N-]c1ccccc1OC ZINC000000288872 170181501 /nfs/dbraw/zinc/18/15/01/170181501.db2.gz KAIFVTULVGBPRY-XNTDXEJSSA-N -1 3 247.254 1.550 50 30 BDEAHM CCOC(=O)CSc1nnc(NC(C)=O)[n-]1 ZINC000013142600 170230184 /nfs/dbraw/zinc/23/01/84/170230184.db2.gz BOKWNFQWXPNMPK-UHFFFAOYSA-N -1 3 244.276 1.068 50 30 BDEAHM CCOC(=O)CSc1n[n-]c(NC(C)=O)n1 ZINC000013142600 170230185 /nfs/dbraw/zinc/23/01/85/170230185.db2.gz BOKWNFQWXPNMPK-UHFFFAOYSA-N -1 3 244.276 1.068 50 30 BDEAHM CCOC(=O)CSc1nc(NC(C)=O)n[n-]1 ZINC000013142600 170230187 /nfs/dbraw/zinc/23/01/87/170230187.db2.gz BOKWNFQWXPNMPK-UHFFFAOYSA-N -1 3 244.276 1.068 50 30 BDEAHM COCCOc1ccc(/C(C)=N\[O-])cc1OC ZINC000019502396 174367919 /nfs/dbraw/zinc/36/79/19/174367919.db2.gz PLRRKXIAYZAXDU-LCYFTJDESA-N -1 3 239.271 1.919 50 30 BDEAHM CC(C)C[C@H]1CC(=O)CC(=Nc2nn[n-]n2)C1 ZINC000006563836 187248817 /nfs/dbraw/zinc/24/88/17/187248817.db2.gz UUDUKBFDNRHTKG-MRVPVSSYSA-N -1 3 235.291 1.521 50 30 BDEAHM CC(C)C[C@H]1CC(=O)C=C(Nc2nnn[n-]2)C1 ZINC000006563836 187248819 /nfs/dbraw/zinc/24/88/19/187248819.db2.gz UUDUKBFDNRHTKG-MRVPVSSYSA-N -1 3 235.291 1.521 50 30 BDEAHM N#CCCC[S@](=O)c1ccc([O-])cc1 ZINC000123416594 188015968 /nfs/dbraw/zinc/01/59/68/188015968.db2.gz UTZJCXUGFUMUAJ-CQSZACIVSA-N -1 3 209.270 1.804 50 30 BDEAHM N#C[C@@H]([N-]S(=O)(=O)CCC1CC1)C1CC1 ZINC000097140319 181057125 /nfs/dbraw/zinc/05/71/25/181057125.db2.gz ZOEMJBBAYFLOGI-SNVBAGLBSA-N -1 3 228.317 1.008 50 30 BDEAHM COC(OC)c1c(/C=N\[O-])ccnc1Cl ZINC000100002329 384606972 /nfs/dbraw/zinc/60/69/72/384606972.db2.gz JTNFUKQAQOCFIE-XGICHPGQSA-N -1 3 230.651 1.835 50 30 BDEAHM C=CCSc1nc2nncc-2c(O)[n-]1 ZINC000018167800 384944095 /nfs/dbraw/zinc/94/40/95/384944095.db2.gz XVMNMLNJNSMBOL-UHFFFAOYSA-N -1 3 208.246 1.337 50 30 BDEAHM [O-]N=C1CCCc2cc3c(cc21)OCO3 ZINC000252618653 387486877 /nfs/dbraw/zinc/48/68/77/387486877.db2.gz LJMUEVSKWJNQOE-UHFFFAOYSA-N -1 3 205.213 1.930 50 30 BDEAHM C[C@@]1(C(=O)[O-])CCCN1Cc1ccccc1C#N ZINC000079487273 388696364 /nfs/dbraw/zinc/69/63/64/388696364.db2.gz FAUJEOWSYGAXKF-AWEZNQCLSA-N -1 3 244.294 1.997 50 30 BDEAHM Cc1ccc(C(=O)NCC#N)c([O-])c1C ZINC000095441710 388771458 /nfs/dbraw/zinc/77/14/58/388771458.db2.gz AWUXQDWIPVSFHQ-UHFFFAOYSA-N -1 3 204.229 1.262 50 30 BDEAHM C=CCN(CC=C)C(=O)c1ccc2n[n-]nc2c1 ZINC000078868725 166331827 /nfs/dbraw/zinc/33/18/27/166331827.db2.gz GFNYLEBCCMIDDB-UHFFFAOYSA-N -1 3 242.282 1.772 50 30 BDEAHM CCOC(=O)c1[n-]c(=S)[nH]c1NC(C)=O ZINC000001409350 170286971 /nfs/dbraw/zinc/28/69/71/170286971.db2.gz SHZISCGKSVSJIF-UHFFFAOYSA-N -1 3 229.261 1.857 50 30 BDEAHM COc1ccc(Cl)cc1/C(N)=N\[O-] ZINC000016957901 175119580 /nfs/dbraw/zinc/11/95/80/175119580.db2.gz KPARRGPIIUVUEI-UHFFFAOYSA-N -1 3 200.625 1.443 50 30 BDEAHM COc1ccc2c(c1OC)CC/C2=N\[O-] ZINC000041215666 175222190 /nfs/dbraw/zinc/22/21/90/175222190.db2.gz QRSIYDVIAGAHNA-FMIVXFBMSA-N -1 3 207.229 1.828 50 30 BDEAHM CC[C@H](CC#N)NC(=O)c1ccc(O)cc1[O-] ZINC000097140566 631299721 /nfs/dbraw/zinc/29/97/21/631299721.db2.gz AVJYJMLVGGLCJM-MRVPVSSYSA-N -1 3 234.255 1.520 50 30 BDEAHM N#CCCN[C@H](Cc1ccccc1)C(=O)[O-] ZINC000003046077 187245814 /nfs/dbraw/zinc/24/58/14/187245814.db2.gz RDEPSYXOVXRWGR-LLVKDONJSA-N -1 3 218.256 1.186 50 30 BDEAHM N#CC=C([O-])c1ccc2c(c1)OCCO2 ZINC000026513601 187255006 /nfs/dbraw/zinc/25/50/06/187255006.db2.gz POGKLPJUZGOSPG-UHFFFAOYSA-N -1 3 203.197 1.554 50 30 BDEAHM Cc1nnc(=O)[n-]c1NN=Cc1cccs1 ZINC000013524248 180438098 /nfs/dbraw/zinc/43/80/98/180438098.db2.gz PPOKXSAWBMOOJF-BJMVGYQFSA-N -1 3 235.272 1.393 50 30 BDEAHM N/C(=N/[O-])c1ccc(Br)cc1 ZINC000016082759 181180168 /nfs/dbraw/zinc/18/01/68/181180168.db2.gz KCHIZOZPSSURRB-UHFFFAOYSA-N -1 3 215.050 1.544 50 30 BDEAHM O=C([O-])CCN=C1CCc2ccccc2N1 ZINC000000198154 383842473 /nfs/dbraw/zinc/84/24/73/383842473.db2.gz AIFXATVIFYWHBA-UHFFFAOYSA-N -1 3 218.256 1.918 50 30 BDEAHM C=C([O-])C(C(=C)O)c1nc2ccccc2[nH]1 ZINC000100329126 384319814 /nfs/dbraw/zinc/31/98/14/384319814.db2.gz GHBINTLSWUOTGR-UHFFFAOYSA-N -1 3 216.240 1.914 50 30 BDEAHM Cc1cnc(COC(=O)c2ccc(C#N)[n-]2)o1 ZINC000097035219 384293455 /nfs/dbraw/zinc/29/34/55/384293455.db2.gz NWKHCNSQRDNVGI-UHFFFAOYSA-N -1 3 231.211 1.540 50 30 BDEAHM C=CCN=C([S-])NN=Cc1ccc(C)o1 ZINC000005237120 166349040 /nfs/dbraw/zinc/34/90/40/166349040.db2.gz CKOXACQGLFCZLC-KPKJPENVSA-N -1 3 223.301 1.983 50 30 BDEAHM CCSCCSCC(=O)N(C)[O-] ZINC000585118755 972149197 /nfs/dbraw/zinc/14/91/97/972149197.db2.gz ANOZFRGPZVLMBI-UHFFFAOYSA-N -1 3 209.336 1.320 50 30 BDEAHM Cc1cc([O-])n(-c2ccccc2)c(=N)c1C#N ZINC000105626970 178201444 /nfs/dbraw/zinc/20/14/44/178201444.db2.gz RNZCOPVPRLSRLC-UHFFFAOYSA-N -1 3 225.251 1.842 50 30 BDEAHM COC(=O)c1c([O-])csc1Nc1ccccc1 ZINC000000377245 342685507 /nfs/dbraw/zinc/68/55/07/342685507.db2.gz BHRLWZVAFTWUKQ-UHFFFAOYSA-N -1 3 249.291 1.799 50 30 BDEAHM C/C(=N\[O-])c1ccc2c(c1)CCC(=O)N2 ZINC000032628180 187256648 /nfs/dbraw/zinc/25/66/48/187256648.db2.gz SBQYDQAULIYSKG-NTUHNPAUSA-N -1 3 204.229 1.770 50 30 BDEAHM CC[C@@H](CC#N)NC(=O)c1cccc(O)c1[O-] ZINC000126132271 345107912 /nfs/dbraw/zinc/10/79/12/345107912.db2.gz XHTIMCQQTUJCLA-QMMMGPOBSA-N -1 3 234.255 1.520 50 30 BDEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2c[nH]cn2)C1 ZINC000091536717 187360771 /nfs/dbraw/zinc/36/07/71/187360771.db2.gz QZLPCHNTMVLOOD-ZDUSSCGKSA-N -1 3 249.314 1.653 50 30 BDEAHM CC1(C)CC(=O)C=C(Nc2nnn[n-]2)C1 ZINC000252679786 366264693 /nfs/dbraw/zinc/26/46/93/366264693.db2.gz RFOZESXZMOGJHC-UHFFFAOYSA-N -1 3 207.237 1.051 50 30 BDEAHM CC1(C)CC(=O)CC(=Nc2nn[n-]n2)C1 ZINC000252679786 366264700 /nfs/dbraw/zinc/26/47/00/366264700.db2.gz RFOZESXZMOGJHC-UHFFFAOYSA-N -1 3 207.237 1.051 50 30 BDEAHM CC1(C)CC(=O)C=C(Nc2nn[n-]n2)C1 ZINC000252679786 366264707 /nfs/dbraw/zinc/26/47/07/366264707.db2.gz RFOZESXZMOGJHC-UHFFFAOYSA-N -1 3 207.237 1.051 50 30 BDEAHM Cc1nonc1/N=C/c1ccccc1[O-] ZINC000003088859 371867825 /nfs/dbraw/zinc/86/78/25/371867825.db2.gz KKXRCFFPGVTIEY-IZZDOVSWSA-N -1 3 203.201 1.834 50 30 BDEAHM CCc1[n-]c(=O)c(C#N)c2c1CCCC2 ZINC000008674167 372840308 /nfs/dbraw/zinc/84/03/08/372840308.db2.gz ASHPLLYTBYJWQS-UHFFFAOYSA-N -1 3 202.257 1.688 50 30 BDEAHM C=CC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000004687158 384076123 /nfs/dbraw/zinc/07/61/23/384076123.db2.gz GOGGLYNBZYSKPY-UHFFFAOYSA-N -1 3 237.733 1.866 50 30 BDEAHM C/C(=N\[O-])c1ccccc1NS(C)(=O)=O ZINC000100059117 384614601 /nfs/dbraw/zinc/61/46/01/384614601.db2.gz ARYZMPLKWBJKSV-JXMROGBWSA-N -1 3 228.273 1.256 50 30 BDEAHM C/C(=N\O)c1ccccc1[N-]S(C)(=O)=O ZINC000100059117 384614610 /nfs/dbraw/zinc/61/46/10/384614610.db2.gz ARYZMPLKWBJKSV-JXMROGBWSA-N -1 3 228.273 1.256 50 30 BDEAHM CC(C)=C[C@H]1[C@H](C(=O)N=C2[N-]C(=O)CN2)C1(C)C ZINC000058191401 384990099 /nfs/dbraw/zinc/99/00/99/384990099.db2.gz RESBPZBUARXFPS-WCBMZHEXSA-N -1 3 249.314 1.667 50 30 BDEAHM C#CCN(CC1CC1)C(=O)c1ccc([O-])c(O)c1 ZINC000097050718 388831903 /nfs/dbraw/zinc/83/19/03/388831903.db2.gz JNCMGPFKUKTYHV-UHFFFAOYSA-N -1 3 245.278 1.583 50 30 BDEAHM COc1ccc(C(=O)N[C@H](C)CC#N)c([O-])c1 ZINC000050337251 175063181 /nfs/dbraw/zinc/06/31/81/175063181.db2.gz XVMIOCGBALXXPF-MRVPVSSYSA-N -1 3 234.255 1.433 50 30 BDEAHM C[C@@H]1CCCC/C1=N\[N-]S(C)(=O)=O ZINC000004989755 176062417 /nfs/dbraw/zinc/06/24/17/176062417.db2.gz MYBKPXYOSITVRL-BDGYDECCSA-N -1 3 204.295 1.102 50 30 BDEAHM CSC(=S)NN=Cc1ccccc1[O-] ZINC000254876959 398326582 /nfs/dbraw/zinc/32/65/82/398326582.db2.gz SATLYQNFXURMCO-UHFFFAOYSA-N -1 3 226.326 1.964 50 30 BDEAHM N#Cc1ccsc1[N-]C(=O)c1cnccn1 ZINC000003495872 181161780 /nfs/dbraw/zinc/16/17/80/181161780.db2.gz STTWSZWFUXNSRE-UHFFFAOYSA-N -1 3 230.252 1.662 50 30 BDEAHM CCCCCCCCNc1cc(=O)[n-]c(=O)[nH]1 ZINC000138309371 368419981 /nfs/dbraw/zinc/41/99/81/368419981.db2.gz PFSWASUQURIOOR-UHFFFAOYSA-N -1 3 239.319 1.836 50 30 in-vitro BDEAHM C/C(=N\n1cnnc1)c1cc(Cl)ccc1[O-] ZINC000005816875 384132343 /nfs/dbraw/zinc/13/23/43/384132343.db2.gz BDVBYDPNVHKPNU-VGOFMYFVSA-N -1 3 236.662 1.909 50 30 BDEAHM COC(=O)C([O-])=C(C#N)c1ccccc1Cl ZINC000001616324 384172566 /nfs/dbraw/zinc/17/25/66/384172566.db2.gz WFCBJNYCCHZSHP-MRVPVSSYSA-N -1 3 237.642 1.689 50 30 BDEAHM C=CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002966977 384676732 /nfs/dbraw/zinc/67/67/32/384676732.db2.gz MGFHJSIJOSNXPD-UHFFFAOYSA-N -1 3 242.256 1.059 50 30 BDEAHM Cc1nc(C(=O)[N-]c2nncs2)ccc1C#N ZINC000036391385 387779140 /nfs/dbraw/zinc/77/91/40/387779140.db2.gz ZRHPDLTXKIRTTN-UHFFFAOYSA-N -1 3 245.267 1.366 50 30 BDEAHM C[C@]1(C(=O)[O-])CCCN1Cc1ccccc1C#N ZINC000079487269 388696266 /nfs/dbraw/zinc/69/62/66/388696266.db2.gz FAUJEOWSYGAXKF-CQSZACIVSA-N -1 3 244.294 1.997 50 30 BDEAHM C#CCN(C)C(=O)c1ccc([O-])cc1C ZINC000234245463 166156726 /nfs/dbraw/zinc/15/67/26/166156726.db2.gz QLWSIBHUQYYPJK-UHFFFAOYSA-N -1 3 203.241 1.406 50 30 BDEAHM Cc1[n-]oc(=O)c1C=Nc1ccccc1 ZINC000012341211 168136916 /nfs/dbraw/zinc/13/69/16/168136916.db2.gz NMNHLPXEDWSVJU-YFHOEESVSA-N -1 3 202.213 1.915 50 30 BDEAHM CCOC(=O)/C(=C\c1ccc([O-])cc1)C(C)=O ZINC000005591961 170180326 /nfs/dbraw/zinc/18/03/26/170180326.db2.gz NGAAYIDPOBVPMJ-WQLSENKSSA-N -1 3 234.251 1.928 50 30 BDEAHM CCOC(=O)C(C#N)=N[N-]c1ccccc1OC ZINC000013112033 170181421 /nfs/dbraw/zinc/18/14/21/170181421.db2.gz KAIFVTULVGBPRY-GDNBJRDFSA-N -1 3 247.254 1.550 50 30 BDEAHM CCOC(=O)[C@H]1C(=O)N([O-])C[C@H]1c1ccccc1 ZINC000003997632 170279077 /nfs/dbraw/zinc/27/90/77/170279077.db2.gz UHYXCQUAAGEZRX-WDEREUQCSA-N -1 3 249.266 1.181 50 30 BDEAHM CCOC(=O)c1ccc(C#N)c(=S)[n-]1 ZINC000014093431 170294676 /nfs/dbraw/zinc/29/46/76/170294676.db2.gz AIVAUGDZZWSQFQ-UHFFFAOYSA-N -1 3 208.242 1.419 50 30 BDEAHM CN1CCc2c(C#N)c([S-])[nH]c(=S)c2C1 ZINC000019873875 173167805 /nfs/dbraw/zinc/16/78/05/173167805.db2.gz DNJQXLJIDZTGQO-UHFFFAOYSA-N -1 3 237.353 1.892 50 30 BDEAHM C=CCn1c([O-])c(CC)c(=O)[nH]c1=S ZINC000016513353 642977174 /nfs/dbraw/zinc/97/71/74/642977174.db2.gz QXUDFQRDBNLMAI-UHFFFAOYSA-N -1 3 212.274 1.360 50 30 BDEAHM CN(C)Cc1cccc(NC(=O)/C=N/[O-])c1 ZINC000004756449 342751864 /nfs/dbraw/zinc/75/18/64/342751864.db2.gz VWSCSUURNRXFCS-KPKJPENVSA-N -1 3 221.260 1.147 50 30 BDEAHM O=C(CCCOc1ccccc1F)N[O-] ZINC000094992642 398316157 /nfs/dbraw/zinc/31/61/57/398316157.db2.gz VFKLDMIWXRMWSK-UHFFFAOYSA-N -1 3 213.208 1.490 50 30 BDEAHM Cc1cccc(C=NNc2nc([O-])cs2)c1 ZINC000006682031 187248483 /nfs/dbraw/zinc/24/84/83/187248483.db2.gz 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[O-]c1ccccc1/C=N/N1CCOCC1 ZINC000003576199 183300452 /nfs/dbraw/zinc/30/04/52/183300452.db2.gz ZXMHDJXTIBYQCJ-FMIVXFBMSA-N -1 3 206.245 1.058 50 30 BDEAHM CSCC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000028987543 384975630 /nfs/dbraw/zinc/97/56/30/384975630.db2.gz YFXQLPBOEIVEDA-UHFFFAOYSA-N -1 3 240.210 1.775 50 30 BDEAHM CSCC(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000028987543 384975635 /nfs/dbraw/zinc/97/56/35/384975635.db2.gz YFXQLPBOEIVEDA-UHFFFAOYSA-N -1 3 240.210 1.775 50 30 BDEAHM N#CCCC[S@@](=O)c1ccc([O-])cc1 ZINC000123416826 388732362 /nfs/dbraw/zinc/73/23/62/388732362.db2.gz UTZJCXUGFUMUAJ-AWEZNQCLSA-N -1 3 209.270 1.804 50 30 BDEAHM C=CCNC(=O)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000004505242 166387663 /nfs/dbraw/zinc/38/76/63/166387663.db2.gz GAROLJWHXMYYCF-LBPRGKRZSA-N -1 3 246.266 1.187 50 30 BDEAHM C=CCNC(=S)NN=c1nc(C)cc(C)[n-]1 ZINC000007556679 166397560 /nfs/dbraw/zinc/39/75/60/166397560.db2.gz WFIJHWJLOMHXAT-UHFFFAOYSA-N -1 3 237.332 1.070 50 30 BDEAHM CC1=CC(=O)/C(=C/c2ccc([O-])c(O)c2)O1 ZINC000014556077 168091220 /nfs/dbraw/zinc/09/12/20/168091220.db2.gz NLZQGBCUKNUDED-SDQBBNPISA-N -1 3 218.208 1.942 50 30 biogenic,in-vitro BDEAHM CN(C)N/C(=N\[O-])c1c(F)cccc1Cl ZINC000004709977 342751018 /nfs/dbraw/zinc/75/10/18/342751018.db2.gz XSJHRDUQXUYPKX-UHFFFAOYSA-N -1 3 231.658 1.681 50 30 BDEAHM C#CCN(Cc1nc(C)ccc1[O-])CC1CC1 ZINC000092099196 191003588 /nfs/dbraw/zinc/00/35/88/191003588.db2.gz VTJTYJXBEOBSRM-UHFFFAOYSA-N -1 3 230.311 1.941 50 30 BDEAHM Cc1nnc(C)n1/N=C/c1ccccc1[O-] ZINC000000228443 180398718 /nfs/dbraw/zinc/39/87/18/180398718.db2.gz DUUOXPADSZEWGD-KPKJPENVSA-N -1 3 216.244 1.483 50 30 BDEAHM Cc1nnc(C)n1/N=C/c1ccc(O)c([O-])c1 ZINC000004898836 180399450 /nfs/dbraw/zinc/39/94/50/180399450.db2.gz VKMJSKFTJKXVKU-WUXMJOGZSA-N -1 3 232.243 1.188 50 30 BDEAHM C/C(=N\n1cnnc1)c1ccccc1[O-] ZINC000005547854 191123284 /nfs/dbraw/zinc/12/32/84/191123284.db2.gz JDFACINZBUFURC-MDWZMJQESA-N -1 3 202.217 1.256 50 30 BDEAHM N#CC1(C(=O)[N-]C2=NCCS2)CCCCC1 ZINC000057380166 181028692 /nfs/dbraw/zinc/02/86/92/181028692.db2.gz JFQLWDBNZMMIGT-UHFFFAOYSA-N -1 3 237.328 1.679 50 30 BDEAHM N#Cc1ccccc1[N-]C(=O)c1ccno1 ZINC000010253929 181148162 /nfs/dbraw/zinc/14/81/62/181148162.db2.gz GCFNOLVYSQTYSG-UHFFFAOYSA-N -1 3 213.196 1.799 50 30 BDEAHM N/C(=N/[O-])c1cccc(OC(F)(F)F)c1 ZINC000039712885 181179916 /nfs/dbraw/zinc/17/99/16/181179916.db2.gz GDEBBTWHSBXNJB-UHFFFAOYSA-N -1 3 220.150 1.680 50 30 BDEAHM O=C(Cc1ccc2ccccc2c1)N[O-] ZINC000019423737 182038925 /nfs/dbraw/zinc/03/89/25/182038925.db2.gz IYXUERDUKOVYLR-UHFFFAOYSA-N -1 3 201.225 1.888 50 30 in-vivo BDEAHM [O-]c1c(O)cccc1/C=N/N1CCCCC1 ZINC000000110323 183287752 /nfs/dbraw/zinc/28/77/52/183287752.db2.gz FSGFSLJXMWANGU-UKTHLTGXSA-N -1 3 220.272 1.918 50 30 BDEAHM Cc1c(C(N)=O)oc2c1/C(=N\[O-])CC(C)(C)C2 ZINC000100931421 384053458 /nfs/dbraw/zinc/05/34/58/384053458.db2.gz RUZCEYMQMAMOGF-AUWJEWJLSA-N -1 3 236.271 1.838 50 30 BDEAHM [O-]/N=C1\CCCc2c1nc(-c1ccco1)n2O ZINC000004713534 384078166 /nfs/dbraw/zinc/07/81/66/384078166.db2.gz QWAAWWCVKPFVMZ-NTUHNPAUSA-N -1 3 233.227 1.895 50 30 BDEAHM Cc1ccc(F)c(S(=O)(=O)[N-][C@H](C)C#N)c1 ZINC000089624089 388355962 /nfs/dbraw/zinc/35/59/62/388355962.db2.gz ZOTKPWGKHFSTAD-MRVPVSSYSA-N -1 3 242.275 1.325 50 30 BDEAHM CC(C)Cc1[n-]c(=O)c(C#N)c2c1CCC2 ZINC000008666605 388668954 /nfs/dbraw/zinc/66/89/54/388668954.db2.gz QOUMCRXJXXVERM-UHFFFAOYSA-N -1 3 216.284 1.934 50 30 in-vitro BDEAHM CC#CCCSc1nnc2[n-]c(=O)c(C)nn21 ZINC000155292569 388752378 /nfs/dbraw/zinc/75/23/78/388752378.db2.gz ONKLJGCGXLGFCJ-UHFFFAOYSA-N -1 3 249.299 1.039 50 30 BDEAHM COc1cccc(-c2n[n-]c(CC#N)n2)c1 ZINC000053994820 175236590 /nfs/dbraw/zinc/23/65/90/175236590.db2.gz HYKHMFQZRUDMIZ-UHFFFAOYSA-N -1 3 214.228 1.546 50 30 BDEAHM COc1cccc(-c2nc(CC#N)n[n-]2)c1 ZINC000053994820 175236592 /nfs/dbraw/zinc/23/65/92/175236592.db2.gz HYKHMFQZRUDMIZ-UHFFFAOYSA-N -1 3 214.228 1.546 50 30 BDEAHM COc1cccc(-c2nnc(CC#N)[n-]2)c1 ZINC000053994820 175236594 /nfs/dbraw/zinc/23/65/94/175236594.db2.gz HYKHMFQZRUDMIZ-UHFFFAOYSA-N -1 3 214.228 1.546 50 30 BDEAHM CC1=C([O-])C(=O)C(=Cc2ccccc2)C1=O ZINC000102590686 632700465 /nfs/dbraw/zinc/70/04/65/632700465.db2.gz AWJGHANOYPSHTD-FBHKUJJOSA-N -1 3 214.220 1.427 50 30 BDEAHM N#Cc1ccc(C=Cc2nccc(=O)[n-]2)cc1 ZINC000078899217 641966894 /nfs/dbraw/zinc/96/68/94/641966894.db2.gz IACNTBLCJDUTSY-AATRIKPKSA-N -1 3 223.235 1.812 50 30 BDEAHM Cc1ccc(Nc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000000185656 178359397 /nfs/dbraw/zinc/35/93/97/178359397.db2.gz YZDIDZOJHXNOET-LCYFTJDESA-N -1 3 217.228 1.111 50 30 BDEAHM COC(=O)c1cnn(-c2ccccc2)c1/C=N/[O-] ZINC000000124121 342675753 /nfs/dbraw/zinc/67/57/53/342675753.db2.gz PAFTVLAJVJZKSC-RIYZIHGNSA-N -1 3 245.238 1.467 50 30 BDEAHM CC(C)(C)C(=O)ONC(=N)c1ccccc1[O-] ZINC000072233419 344519023 /nfs/dbraw/zinc/51/90/23/344519023.db2.gz DKMXFKNIRAEAMP-UHFFFAOYSA-N -1 3 236.271 1.811 50 30 BDEAHM C=CCc1cc(C(=O)N2CCOCC2)ccc1[O-] ZINC000000313243 344692152 /nfs/dbraw/zinc/69/21/52/344692152.db2.gz VLDKCHGAOMSGRW-UHFFFAOYSA-N -1 3 247.294 1.593 50 30 BDEAHM C=CCCS(=O)(=O)[N-]c1cnn(C(C)C)c1 ZINC000084633192 166291537 /nfs/dbraw/zinc/29/15/37/166291537.db2.gz JODHNEIKHCYRFG-UHFFFAOYSA-N -1 3 243.332 1.782 50 30 BDEAHM C=C(C)C[C@]([O-])(C(=O)OCC)C(F)(F)F ZINC000016159322 188225061 /nfs/dbraw/zinc/22/50/61/188225061.db2.gz OUJRZMYAWPFRSV-QMMMGPOBSA-N -1 3 226.194 1.809 50 30 BDEAHM N#CC[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000033734337 181043335 /nfs/dbraw/zinc/04/33/35/181043335.db2.gz AGLRCCJUNNFOFX-UHFFFAOYSA-N -1 3 244.703 1.283 50 30 BDEAHM C/C(=N\[O-])c1ccc(-n2cncn2)cc1 ZINC000012505807 384322915 /nfs/dbraw/zinc/32/29/15/384322915.db2.gz VVOXRSCTXMFUFJ-MDWZMJQESA-N -1 3 202.217 1.466 50 30 BDEAHM CS(=O)(=O)[N-]c1ccc(C#N)c(Cl)c1 ZINC000000030308 384897518 /nfs/dbraw/zinc/89/75/18/384897518.db2.gz SFGGYLRBEPTSDS-UHFFFAOYSA-N -1 3 230.676 1.583 50 30 BDEAHM CCOC(=O)c1cc(C#N)c(N)cc1[O-] ZINC000033606295 170290469 /nfs/dbraw/zinc/29/04/69/170290469.db2.gz JBTCEUXHFCUMJC-UHFFFAOYSA-N -1 3 206.201 1.023 50 30 BDEAHM CN(N=Cc1cccnc1)c1ccnc(=S)[n-]1 ZINC000018192072 172291456 /nfs/dbraw/zinc/29/14/56/172291456.db2.gz YLHHKQNXDSFDLC-RIYZIHGNSA-N -1 3 245.311 1.631 50 30 BDEAHM CC(=N[O-])[C@@H]1c2ccccc2N(C)C1=O ZINC000257357444 519351586 /nfs/dbraw/zinc/35/15/86/519351586.db2.gz OBTVLNWLFNLIHE-SNVBAGLBSA-N -1 3 204.229 1.597 50 30 BDEAHM Cc1cc(Cl)ccc1OCC(=O)N[O-] ZINC000012583788 178069177 /nfs/dbraw/zinc/06/91/77/178069177.db2.gz NXHCLKWTQBAWTO-UHFFFAOYSA-N -1 3 215.636 1.533 50 30 BDEAHM CC(C)c1[n-]c(=O)c(C#N)c2c1CCC2 ZINC000016945575 362958596 /nfs/dbraw/zinc/95/85/96/362958596.db2.gz KPCWYYGUIIYNGF-UHFFFAOYSA-N -1 3 202.257 1.859 50 30 biogenic BDEAHM C=CCc1c(O)c(OC)cc([O-])c1C=O ZINC000000333772 188225226 /nfs/dbraw/zinc/22/52/26/188225226.db2.gz CJYSXPHNPCYSPX-UHFFFAOYSA-N -1 3 208.213 1.647 50 30 BDEAHM N#Cc1cc(-c2ccccc2)nc(=NN)[n-]1 ZINC000000519912 181080615 /nfs/dbraw/zinc/08/06/15/181080615.db2.gz YZTVCDLGORZRNH-UHFFFAOYSA-N -1 3 211.228 1.301 50 30 BDEAHM N#Cc1cc(-c2ccccc2)[n-]c(=NN)n1 ZINC000000519912 181080616 /nfs/dbraw/zinc/08/06/16/181080616.db2.gz YZTVCDLGORZRNH-UHFFFAOYSA-N -1 3 211.228 1.301 50 30 BDEAHM CN(CC(=O)[O-])Cc1cccc(C#N)c1 ZINC000035304150 356790749 /nfs/dbraw/zinc/79/07/49/356790749.db2.gz RRMXBNOSLYSEKW-UHFFFAOYSA-N -1 3 204.229 1.075 50 30 BDEAHM C[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000037023763 361593099 /nfs/dbraw/zinc/59/30/99/361593099.db2.gz TWKSXBRJAZGVNQ-UHFFFAOYSA-N -1 3 230.676 1.120 50 30 BDEAHM O=C(COc1ccccc1Cl)N[O-] ZINC000071774017 182002696 /nfs/dbraw/zinc/00/26/96/182002696.db2.gz OJFQYWJSQVDTIE-UHFFFAOYSA-N -1 3 201.609 1.224 50 30 BDEAHM O=c1nncc(NN=Cc2ccc(Cl)cc2)[n-]1 ZINC000004158588 183010819 /nfs/dbraw/zinc/01/08/19/183010819.db2.gz RBWIBYDPFRNZRO-LFYBBSHMSA-N -1 3 249.661 1.264 50 30 BDEAHM Cc1nnc(=O)[n-]c1NN=C1CCC(C)CC1 ZINC000003947152 384033778 /nfs/dbraw/zinc/03/37/78/384033778.db2.gz BJVNBPFGOIOBHG-UHFFFAOYSA-N -1 3 235.291 1.451 50 30 BDEAHM COc1cc(/C(C)=N\[O-])cc(OC)c1OC ZINC000100164194 384621017 /nfs/dbraw/zinc/62/10/17/384621017.db2.gz LGCDHCGMGDSSIO-GHXNOFRVSA-N -1 3 225.244 1.911 50 30 BDEAHM C=CCON=C([O-])Nc1ccccc1[N+](=O)[O-] ZINC000004009384 386750832 /nfs/dbraw/zinc/75/08/32/386750832.db2.gz YOXYRKNFEVUNTB-UHFFFAOYSA-N -1 3 237.215 1.834 50 30 BDEAHM C=CCO[N-]C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004009384 386750839 /nfs/dbraw/zinc/75/08/39/386750839.db2.gz YOXYRKNFEVUNTB-UHFFFAOYSA-N -1 3 237.215 1.834 50 30 BDEAHM CC(=N[O-])c1ccc(-n2cncn2)cc1 ZINC000254827069 388370663 /nfs/dbraw/zinc/37/06/63/388370663.db2.gz VVOXRSCTXMFUFJ-UHFFFAOYSA-N -1 3 202.217 1.466 50 30 BDEAHM CCOC(=O)C(C#N)=N[N-]c1ccccc1O ZINC000000049622 170181807 /nfs/dbraw/zinc/18/18/07/170181807.db2.gz JGFUQZRKLXHFBX-NTEUORMPSA-N -1 3 233.227 1.247 50 30 BDEAHM CCOC(=O)[C@H]1C(=O)N([O-])C[C@@H]1c1ccccc1 ZINC000003997634 170278689 /nfs/dbraw/zinc/27/86/89/170278689.db2.gz UHYXCQUAAGEZRX-GHMZBOCLSA-N -1 3 249.266 1.181 50 30 BDEAHM C[C@H]1CN(c2ncc(/C=N\[O-])s2)C[C@H](C)O1 ZINC000100913395 177277957 /nfs/dbraw/zinc/27/79/57/177277957.db2.gz ROFRUFGXDYFUTF-PTWXPENASA-N -1 3 241.316 1.565 50 30 BDEAHM Nc1[nH]c(=O)[n-]c(=O)c1N=Cc1ccccc1 ZINC000252589931 527558073 /nfs/dbraw/zinc/55/80/73/527558073.db2.gz AOMWJLMARVDUEP-UHFFFAOYSA-N -1 3 230.227 1.221 50 30 BDEAHM Cc1ccc(C=NNc2nc([O-])cs2)o1 ZINC000001046134 178357346 /nfs/dbraw/zinc/35/73/46/178357346.db2.gz LWOCSDWLGRRMNG-ONNFQVAWSA-N -1 3 223.257 1.141 50 30 BDEAHM Cc1ccc(C=N[N-]c2nc(O)cs2)o1 ZINC000001046134 178357350 /nfs/dbraw/zinc/35/73/50/178357350.db2.gz LWOCSDWLGRRMNG-ONNFQVAWSA-N -1 3 223.257 1.141 50 30 BDEAHM Cc1sc2[n-]c(CC#N)nc(=O)c2c1C ZINC000003267946 342731858 /nfs/dbraw/zinc/73/18/58/342731858.db2.gz KELMNUAYADWOOG-UHFFFAOYSA-N -1 3 219.269 1.668 50 30 BDEAHM C#CCOc1ccc(/C=N/[O-])cc1OCC ZINC000408934215 346348882 /nfs/dbraw/zinc/34/88/82/346348882.db2.gz CZCYKMDUKWULRC-UKTHLTGXSA-N -1 3 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