smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccccc1/N=C/c1cccc([O-])c1 ZINC000000297915 342682534 /nfs/dbraw/zinc/68/25/34/342682534.db2.gz PESOSUFSXBILOI-CXUHLZMHSA-N -1 3 240.262 2.242 50 30 BEEAHM O=[N+]([O-])c1ccc(/C(=N/[O-])N2CCCCC2)cc1 ZINC000000296470 342682591 /nfs/dbraw/zinc/68/25/91/342682591.db2.gz DZNGPWZIKLRFDN-SEYXRHQNSA-N -1 3 249.270 2.217 50 30 BEEAHM CC(C)/N=C1\SC[C@](C)(/C=N/[O-])S1 ZINC000012417134 187250525 /nfs/dbraw/zinc/25/05/25/187250525.db2.gz APMJQTKCTQKPFR-CGVZXWTNSA-N -1 3 218.347 2.450 50 30 BEEAHM C[C@H](C#N)OC(=O)c1ccc(Cl)cc1[O-] ZINC000005101855 344947693 /nfs/dbraw/zinc/94/76/93/344947693.db2.gz RDZWCWZEERCCEP-ZCFIWIBFSA-N -1 3 225.631 2.114 50 30 BEEAHM CC(C)(C#N)C(=O)Nc1ccc([O-])cc1F ZINC000336317464 347463244 /nfs/dbraw/zinc/46/32/44/347463244.db2.gz WUATWUWDCFLOQE-UHFFFAOYSA-N -1 3 222.219 2.020 50 30 BEEAHM O=[N+]([O-])c1cc(/C=N/[O-])ccc1N1CCCC1 ZINC000013144303 187587291 /nfs/dbraw/zinc/58/72/91/187587291.db2.gz MNAFCQXXESLFJC-XYOKQWHBSA-N -1 3 235.243 2.003 50 30 BEEAHM C=CCNC(=O)[N-]c1nc(=S)ss1 ZINC000003164069 166381807 /nfs/dbraw/zinc/38/18/07/166381807.db2.gz BYQYHRBDLVNIQO-UHFFFAOYSA-N -1 3 233.343 2.242 50 30 BEEAHM CCC(=O)Nc1ccc(C(C)=N[O-])cc1 ZINC000252444103 363254729 /nfs/dbraw/zinc/25/47/29/363254729.db2.gz OWJFSHAEWGJFKT-UHFFFAOYSA-N -1 3 206.245 2.233 50 30 BEEAHM NC(=O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252460588 363269905 /nfs/dbraw/zinc/26/99/05/363269905.db2.gz GNKVPTAJJQWPFD-UHFFFAOYSA-N -1 3 240.262 2.242 50 30 BEEAHM NC(=O)c1cccc(/N=C/c2ccc([O-])cc2)c1 ZINC000000587418 181302022 /nfs/dbraw/zinc/30/20/22/181302022.db2.gz YJXPRZOPUSEHKB-CXUHLZMHSA-N -1 3 240.262 2.242 50 30 BEEAHM [O-]N=Cc1ccc(OCc2ccccn2)cc1 ZINC000606346473 372095710 /nfs/dbraw/zinc/09/57/10/372095710.db2.gz AGUVUXAOCICWQD-UHFFFAOYSA-N -1 3 228.251 2.469 50 30 BEEAHM [O-]/N=C/C(=N\O)C12CC3CC(CC(C3)C1)C2 ZINC000000300547 383854110 /nfs/dbraw/zinc/85/41/10/383854110.db2.gz TUUCAJADFMMEHE-FYCHQBGDSA-N -1 3 222.288 2.493 50 30 BEEAHM [O-]/N=C(/C=N/O)c1ccc(Br)cc1 ZINC000004955493 384092106 /nfs/dbraw/zinc/09/21/06/384092106.db2.gz RIRICIQSXKIAPA-REZFLJOXSA-N -1 3 243.060 2.087 50 30 BEEAHM [O-]/N=C1/c2ccccc2CC[C@@H]1Cn1ccnc1 ZINC000004344877 384058458 /nfs/dbraw/zinc/05/84/58/384058458.db2.gz IEGDOABZYCYUKF-GASGDFKYSA-N -1 3 241.294 2.324 50 30 BEEAHM C=CCOc1ccccc1CN(CC)CC(=O)[O-] ZINC000055308071 386160139 /nfs/dbraw/zinc/16/01/39/386160139.db2.gz LSBVTWAZQVETDG-UHFFFAOYSA-N -1 3 249.310 2.158 50 30 BEEAHM N#CCCN(CCC#N)Cc1cc(F)ccc1[O-] ZINC000152834384 388370479 /nfs/dbraw/zinc/37/04/79/388370479.db2.gz RTKZHCCLWSPEIR-UHFFFAOYSA-N -1 3 247.273 2.161 50 30 BEEAHM Cc1c2c(ccc1[O-])C(=O)C(=C1CCOCC1)O2 ZINC000524728975 388392771 /nfs/dbraw/zinc/39/27/71/388392771.db2.gz JWKMBRSVACXINA-UHFFFAOYSA-N -1 3 246.262 2.340 50 30 biogenic BEEAHM O=C([O-])CCN=C1CCCc2ccccc2N1 ZINC000000198150 388577180 /nfs/dbraw/zinc/57/71/80/388577180.db2.gz CWQNRHHRGFGKLT-UHFFFAOYSA-N -1 3 232.283 2.308 50 30 biogenic BEEAHM CC/C(=N\[O-])c1ccc(OC)c(OC)c1 ZINC000013115889 167820079 /nfs/dbraw/zinc/82/00/79/167820079.db2.gz ADYLSLLTXZFPRW-FMIVXFBMSA-N -1 3 209.245 2.292 50 30 BEEAHM O=C1/C(=C/c2ccccc2[O-])N2CCC1CC2 ZINC000012375277 342850382 /nfs/dbraw/zinc/85/03/82/342850382.db2.gz HPDPVPHDIBWWEY-XFXZXTDPSA-N -1 3 229.279 2.028 50 30 biogenic BEEAHM COc1cc(C=N[O-])ccc1OC(C)C ZINC000252364701 345516525 /nfs/dbraw/zinc/51/65/25/345516525.db2.gz ZWVPRUMWJACKFV-UHFFFAOYSA-N -1 3 209.245 2.291 50 30 BEEAHM CN(C)N/C(=N\[O-])c1c(Cl)cccc1Cl ZINC000004698140 346606526 /nfs/dbraw/zinc/60/65/26/346606526.db2.gz MREAERAGKNZRQF-UHFFFAOYSA-N -1 3 248.113 2.195 50 30 BEEAHM C[Si](C)(C)C#Cc1cccc2c1C(=O)C(=O)[N-]2 ZINC000169916305 188251786 /nfs/dbraw/zinc/25/17/86/188251786.db2.gz UVWXRUVMUGSXJG-UHFFFAOYSA-N -1 3 243.338 2.050 50 30 BEEAHM C/C(=N\C[C@@H](C)O)c1cc(Cl)ccc1[O-] ZINC000000066682 188272272 /nfs/dbraw/zinc/27/22/72/188272272.db2.gz QARWCMQZXQMFEB-PPOOIOKYSA-N -1 3 227.691 2.235 50 30 BEEAHM [O-]c1cccc(C=Nc2cccc(CO)c2)c1O ZINC000252462893 363280185 /nfs/dbraw/zinc/28/01/85/363280185.db2.gz XDZZHGRJBRYIQW-UHFFFAOYSA-N -1 3 243.262 2.341 50 30 BEEAHM N#CC(=C([O-])c1cccc(C#N)c1)c1ccccn1 ZINC000046705799 181136783 /nfs/dbraw/zinc/13/67/83/181136783.db2.gz JONKRRKABWYMLR-CYBMUJFWSA-N -1 3 247.257 2.443 50 30 BEEAHM CSc1[n-]nc(-c2ccco2)c1C#N ZINC000000166075 369366691 /nfs/dbraw/zinc/36/66/91/369366691.db2.gz BNHPZIGEWVOENJ-UHFFFAOYSA-N -1 3 205.242 2.263 50 30 BEEAHM CCCOc1ccc(/C=N/[O-])cc1OC ZINC000011953224 169316471 /nfs/dbraw/zinc/31/64/71/169316471.db2.gz DBOQZEDKACZVMY-XYOKQWHBSA-N -1 3 209.245 2.292 50 30 BEEAHM Cc1cc(/N=C/c2ccccc2[O-])no1 ZINC000100132070 384618750 /nfs/dbraw/zinc/61/87/50/384618750.db2.gz UCIGAVSQBKWYAY-KPKJPENVSA-N -1 3 202.213 2.439 50 30 BEEAHM COC(=O)C=C([O-])c1ccc(-n2ccnc2)cc1 ZINC000102320599 384705574 /nfs/dbraw/zinc/70/55/74/384705574.db2.gz MSVFZVATGKGIRR-MDWZMJQESA-N -1 3 244.250 2.101 50 30 BEEAHM COC([O-])=CC(=O)c1ccc(-n2ccnc2)cc1 ZINC000102320599 384705579 /nfs/dbraw/zinc/70/55/79/384705579.db2.gz MSVFZVATGKGIRR-MDWZMJQESA-N -1 3 244.250 2.101 50 30 BEEAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1ccoc1 ZINC000036714266 388257749 /nfs/dbraw/zinc/25/77/49/388257749.db2.gz LWBAIANMSQOKQV-UHFFFAOYSA-N -1 3 246.148 2.053 50 30 BEEAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1ccoc1 ZINC000036714266 388257751 /nfs/dbraw/zinc/25/77/51/388257751.db2.gz LWBAIANMSQOKQV-UHFFFAOYSA-N -1 3 246.148 2.053 50 30 BEEAHM CCC(=O)Nc1csc(/C(C)=N/[O-])c1 ZINC000004808835 168247053 /nfs/dbraw/zinc/24/70/53/168247053.db2.gz GFRQQFJUIXDRLB-IZZDOVSWSA-N -1 3 212.274 2.295 50 30 BEEAHM COc1cc(/C=N/[O-])ccc1OC(C)C ZINC000011952621 342844814 /nfs/dbraw/zinc/84/48/14/342844814.db2.gz ZWVPRUMWJACKFV-KPKJPENVSA-N -1 3 209.245 2.291 50 30 BEEAHM CC(C)=CCOC(=O)c1ccc(C#N)[n-]1 ZINC000195549686 347641116 /nfs/dbraw/zinc/64/11/16/347641116.db2.gz CBTJWKWHRBTYOK-UHFFFAOYSA-N -1 3 204.229 2.009 50 30 BEEAHM C/C(=N\[O-])c1ccc(OC(F)F)cc1 ZINC000057324273 188301282 /nfs/dbraw/zinc/30/12/82/188301282.db2.gz CIZNUSKQIZAJQA-WUXMJOGZSA-N -1 3 201.172 2.486 50 30 BEEAHM CCOc1cc(C=C(C(C)=O)C(C)=O)ccc1[O-] ZINC000003124733 363349920 /nfs/dbraw/zinc/34/99/20/363349920.db2.gz MJIRAKVJINGAOF-UHFFFAOYSA-N -1 3 248.278 2.352 50 30 BEEAHM N/C(COc1cc(Cl)cc(Cl)c1)=N\[O-] ZINC000015924147 181184678 /nfs/dbraw/zinc/18/46/78/181184678.db2.gz NQSQCJIOOACMGE-UHFFFAOYSA-N -1 3 235.070 2.119 50 30 BEEAHM NC(=O)c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000000292961 181293762 /nfs/dbraw/zinc/29/37/62/181293762.db2.gz GNKVPTAJJQWPFD-CXUHLZMHSA-N -1 3 240.262 2.242 50 30 BEEAHM O=C(c1ccco1)N([O-])c1ccccc1 ZINC000000193272 359618834 /nfs/dbraw/zinc/61/88/34/359618834.db2.gz CCTHSALYFOIKCZ-UHFFFAOYSA-N -1 3 203.197 2.316 50 30 BEEAHM [O-]/N=C/c1cccc(I)c1 ZINC000004691148 384075299 /nfs/dbraw/zinc/07/52/99/384075299.db2.gz OICWFLFKJWZKBH-WEVVVXLNSA-N -1 3 247.035 2.099 50 30 BEEAHM COC(=O)c1ccc(C#C[Si](C)(C)C)c([O-])c1 ZINC000170000300 386231296 /nfs/dbraw/zinc/23/12/96/386231296.db2.gz IGKWQEJDFVUAME-UHFFFAOYSA-N -1 3 248.354 2.408 50 30 BEEAHM CCOC(=O)c1oc2c(c1C)/C(=N\[O-])CCC2 ZINC000100207884 170309426 /nfs/dbraw/zinc/30/94/26/170309426.db2.gz WSTPCWUDXYGPBZ-JYRVWZFOSA-N -1 3 237.255 2.279 50 30 BEEAHM C=CC[C@@]1(C(=O)[O-])CCCN(c2ccncc2)C1 ZINC000091494047 534323975 /nfs/dbraw/zinc/32/39/75/534323975.db2.gz OXYXOGHAHVFHOW-CQSZACIVSA-N -1 3 246.310 2.329 50 30 BEEAHM CC1(C)CC([O-])=CC(=O)[C@@]12C=CC(=O)CC2 ZINC000252494857 520286870 /nfs/dbraw/zinc/28/68/70/520286870.db2.gz OGRLHYUDDFWJKK-ZDUSSCGKSA-N -1 3 220.268 2.333 50 30 BEEAHM CC1(C)CC(=O)C=C([O-])[C@@]12C=CC(=O)CC2 ZINC000252494857 520286878 /nfs/dbraw/zinc/28/68/78/520286878.db2.gz OGRLHYUDDFWJKK-ZDUSSCGKSA-N -1 3 220.268 2.333 50 30 BEEAHM C#CCOc1c(Cl)cc(/C=N/[O-])cc1OC ZINC000002989469 342729231 /nfs/dbraw/zinc/72/92/31/342729231.db2.gz OUWRHUPJNGGXOW-NTUHNPAUSA-N -1 3 239.658 2.169 50 30 BEEAHM CCc1c(C)n([C@H](CC)/C(C)=N/[O-])c(C)[n+]1[O-] ZINC000005470397 342764569 /nfs/dbraw/zinc/76/45/69/342764569.db2.gz QJASJSIEQCIAMI-KAQJVSAMSA-N -1 3 239.319 2.102 50 30 BEEAHM O=C1CSC(=NN=Cc2ccc(F)cc2)[N-]1 ZINC000254573831 398319560 /nfs/dbraw/zinc/31/95/60/398319560.db2.gz ZVDGUFJKSDBCDL-UHFFFAOYSA-N -1 3 237.259 2.219 50 30 BEEAHM C/C(=N\O)c1cc(Br)ccc1[O-] ZINC000036456841 343319089 /nfs/dbraw/zinc/31/90/89/343319089.db2.gz GGRZFWDSJRGFPI-BJMVGYQFSA-N -1 3 230.061 2.353 50 30 BEEAHM CC(=O)Nc1n[n-]c(-c2ccc(C)s2)n1 ZINC000058328060 188302730 /nfs/dbraw/zinc/30/27/30/188302730.db2.gz NEWYYCADNZWDJF-UHFFFAOYSA-N -1 3 222.273 2.450 50 30 BEEAHM C=CC[N-]C(=S)C(=O)Nc1ccccc1C ZINC000012463093 166395787 /nfs/dbraw/zinc/39/57/87/166395787.db2.gz LPXFVJZKAVWUAJ-UHFFFAOYSA-N -1 3 234.324 2.037 50 30 BEEAHM N#Cc1n[n-]c2c1cccc2Br ZINC000089196079 181167325 /nfs/dbraw/zinc/16/73/25/181167325.db2.gz QQFNEIKLRWSDNY-UHFFFAOYSA-N -1 3 222.045 2.197 50 30 BEEAHM N#Cc1[n-]nc2c1cccc2Br ZINC000089196079 181167326 /nfs/dbraw/zinc/16/73/26/181167326.db2.gz QQFNEIKLRWSDNY-UHFFFAOYSA-N -1 3 222.045 2.197 50 30 BEEAHM Cc1noc(C)c1C(=O)[N-]c1sccc1C#N ZINC000014626509 385147281 /nfs/dbraw/zinc/14/72/81/385147281.db2.gz LLVDCNFPOUQSPU-UHFFFAOYSA-N -1 3 247.279 2.477 50 30 BEEAHM COC([O-])=C1N=C(Cl)c2ccccc2C1=O ZINC000103713337 387474671 /nfs/dbraw/zinc/47/46/71/387474671.db2.gz RBKRSFBDQIODGW-DHZHZOJOSA-N -1 3 237.642 2.242 50 30 BEEAHM C=CCN1C(=O)CS/C1=N\c1cccc([O-])c1 ZINC000012378094 166350731 /nfs/dbraw/zinc/35/07/31/166350731.db2.gz MPWPVTZWXNZDSQ-SEYXRHQNSA-N -1 3 248.307 2.141 50 30 BEEAHM CN1N=C(c2ccc(Cl)cc2)N(C)[C@H]1[S-] ZINC000043224406 173204201 /nfs/dbraw/zinc/20/42/01/173204201.db2.gz LDLMVNHMAUEKNR-SNVBAGLBSA-N -1 3 241.747 2.092 50 30 BEEAHM Cc1cc(C)c([N+](=O)[O-])c(C)c1/C=N/[O-] ZINC000004557264 634490420 /nfs/dbraw/zinc/49/04/20/634490420.db2.gz ZEIXPUFDYVMVNC-VZUCSPMQSA-N -1 3 208.217 2.328 50 30 BEEAHM Cc1cc(Cl)ccc1OCCCC(=O)N[O-] ZINC000004148260 178068722 /nfs/dbraw/zinc/06/87/22/178068722.db2.gz JHSXDAWGLCZYSM-UHFFFAOYSA-N -1 3 243.690 2.313 50 30 in-vitro BEEAHM CC(=O)Nc1nnc(SCC(C)C)[n-]1 ZINC000000033245 398232506 /nfs/dbraw/zinc/23/25/06/398232506.db2.gz JLJZXPKBFNOVKI-UHFFFAOYSA-N -1 3 214.294 2.161 50 30 BEEAHM CC(=O)Nc1nc(SCC(C)C)n[n-]1 ZINC000000033245 398232509 /nfs/dbraw/zinc/23/25/09/398232509.db2.gz JLJZXPKBFNOVKI-UHFFFAOYSA-N -1 3 214.294 2.161 50 30 BEEAHM CC(=O)Nc1n[n-]c(SCC(C)C)n1 ZINC000000033245 398232512 /nfs/dbraw/zinc/23/25/12/398232512.db2.gz JLJZXPKBFNOVKI-UHFFFAOYSA-N -1 3 214.294 2.161 50 30 BEEAHM Cc1ccc(-c2nn(CCC#N)cc2/C=N/[O-])o1 ZINC000003188068 178340149 /nfs/dbraw/zinc/34/01/49/178340149.db2.gz CMODSFWTOZSNCU-VGOFMYFVSA-N -1 3 244.254 2.173 50 30 BEEAHM N[N-]C(=S)S[C@H]1CCCCCC/C1=N\O ZINC000005374692 342762773 /nfs/dbraw/zinc/76/27/73/342762773.db2.gz GZBILGYRNSBUNV-OTIXFSKASA-N -1 3 247.389 2.021 50 30 BEEAHM COc1cc(N2CCCC2)ccc1/C=N/[O-] ZINC000004747624 342751466 /nfs/dbraw/zinc/75/14/66/342751466.db2.gz QZOIRASHFKWBFD-UKTHLTGXSA-N -1 3 220.272 2.104 50 30 BEEAHM CC(C)/N=C1/SC[C@](C)(/C=N/[O-])S1 ZINC000100086687 187290396 /nfs/dbraw/zinc/29/03/96/187290396.db2.gz APMJQTKCTQKPFR-NXUWGPHLSA-N -1 3 218.347 2.450 50 30 BEEAHM C=CCc1c([O-])ccc2ncn(CC=C)c(=O)c21 ZINC000020761622 188008817 /nfs/dbraw/zinc/00/88/17/188008817.db2.gz LTSARUGTUUJTAW-UHFFFAOYSA-N -1 3 242.278 2.017 50 30 biogenic BEEAHM Cc1cc(C)n(N=Cc2ccccc2[O-])c(=O)c1 ZINC000252460167 363268620 /nfs/dbraw/zinc/26/86/20/363268620.db2.gz CGHXCBAQQRNWJI-UHFFFAOYSA-N -1 3 242.278 2.053 50 30 BEEAHM Cc1n[nH]cc1N=Cc1ccccc1[O-] ZINC000006493700 359691669 /nfs/dbraw/zinc/69/16/69/359691669.db2.gz UMBYJVWFPGQMNY-WUXMJOGZSA-N -1 3 201.229 2.174 50 30 BEEAHM O=C(N[O-])C(c1ccccc1)c1ccccc1 ZINC000004522248 182279135 /nfs/dbraw/zinc/27/91/35/182279135.db2.gz OFSBBVCLWMCGNY-UHFFFAOYSA-N -1 3 227.263 2.324 50 30 in-vivo BEEAHM O=C1CSC(=Nc2cccc(O)c2)[N-]1 ZINC000012407581 183024559 /nfs/dbraw/zinc/02/45/59/183024559.db2.gz ZSOFCUKMJWLILQ-UHFFFAOYSA-N -1 3 208.242 2.083 50 30 BEEAHM [O-]c1cccc(/C=N/c2cccc(CO)c2)c1O ZINC000000064972 183167754 /nfs/dbraw/zinc/16/77/54/183167754.db2.gz XDZZHGRJBRYIQW-OVCLIPMQSA-N -1 3 243.262 2.341 50 30 BEEAHM O=C(CC12CC3CC(CC(C3)C1)C2)N[O-] ZINC000003866444 384031319 /nfs/dbraw/zinc/03/13/19/384031319.db2.gz JKZCKUGJZBWOQO-UHFFFAOYSA-N -1 3 209.289 2.098 50 30 in-vitro BEEAHM O=c1cc(/C=N/[O-])occ1OCc1ccccc1 ZINC000002532448 342723167 /nfs/dbraw/zinc/72/31/67/342723167.db2.gz JOVJJUADIAYBGF-VGOFMYFVSA-N -1 3 245.234 2.027 50 30 BEEAHM COc1cc(/C=N/[O-])cc(Cl)c1OC ZINC000013111952 342863720 /nfs/dbraw/zinc/86/37/20/342863720.db2.gz BCUGMLNKGHDQES-VZUCSPMQSA-N -1 3 215.636 2.165 50 30 BEEAHM N#Cc1c(C/C=N/[O-])onc1-c1ccccc1 ZINC000004038663 181073064 /nfs/dbraw/zinc/07/30/64/181073064.db2.gz SQVBDJBZCFCNMS-VGOFMYFVSA-N -1 3 227.223 2.216 50 30 BEEAHM N/C(=N/[O-])c1ccc(Cl)cc1Cl ZINC000015924061 181180001 /nfs/dbraw/zinc/18/00/01/181180001.db2.gz MANQHFUAAAGDIX-UHFFFAOYSA-N -1 3 205.044 2.088 50 30 BEEAHM CC(COc1ccc2oc(=O)cc(C)c2c1)=N[O-] ZINC000252622407 364229618 /nfs/dbraw/zinc/22/96/18/364229618.db2.gz NURSWRSMWCKORR-UHFFFAOYSA-N -1 3 247.250 2.330 50 30 BEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1Cc1ccccc1 ZINC000020096076 370884737 /nfs/dbraw/zinc/88/47/37/370884737.db2.gz YIZBRYAEYHYROP-UHFFFAOYSA-N -1 3 238.290 2.454 50 30 BEEAHM [O-]/N=C/c1ccc(OCc2ccncc2)cc1 ZINC000032627236 385175650 /nfs/dbraw/zinc/17/56/50/385175650.db2.gz CPMLLYKPNQNQPM-OQLLNIDSSA-N -1 3 228.251 2.469 50 30 BEEAHM O=c1[n-]c(=O)c(N=Cc2ccc(Cl)cc2)c[nH]1 ZINC000253532440 388611070 /nfs/dbraw/zinc/61/10/70/388611070.db2.gz XBHOUNODMZZTMZ-UHFFFAOYSA-N -1 3 249.657 2.292 50 30 BEEAHM CN(C)/C=N/c1cc(Cl)ccc1C(=O)[O-] ZINC000004050097 172352346 /nfs/dbraw/zinc/35/23/46/172352346.db2.gz RUZFLYPLALWQFC-WUXMJOGZSA-N -1 3 226.663 2.260 50 30 BEEAHM Cc1cc(C)n(/N=C/c2ccccc2[O-])c(=O)c1 ZINC000000086969 342673731 /nfs/dbraw/zinc/67/37/31/342673731.db2.gz CGHXCBAQQRNWJI-OQLLNIDSSA-N -1 3 242.278 2.053 50 30 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/nfs/dbraw/zinc/09/31/56/384093156.db2.gz DBGBMIPNNIZQNN-WEVVVXLNSA-N -1 3 200.035 2.257 50 30 BEEAHM C=C(C)COc1ccc2c([O-])coc2c1 ZINC000040217205 384131164 /nfs/dbraw/zinc/13/11/64/384131164.db2.gz WIHYHTYHJPJBBK-UHFFFAOYSA-N -1 3 204.225 2.217 50 30 BEEAHM Cc1nc(C(F)(F)F)ccc1/C=N/[O-] ZINC000101192988 384668303 /nfs/dbraw/zinc/66/83/03/384668303.db2.gz WNWCUADLVKAIIH-UUILKARUSA-N -1 3 204.151 2.217 50 30 BEEAHM C#CCSc1nnc(-c2ccc([O-])cc2)o1 ZINC000013123305 386445880 /nfs/dbraw/zinc/44/58/80/386445880.db2.gz IKMRSFJGBAQXLP-UHFFFAOYSA-N -1 3 232.264 2.168 50 30 BEEAHM O=[N+]([O-])c1cc(C=N[O-])ccc1N1CCCC1 ZINC000252620835 527329146 /nfs/dbraw/zinc/32/91/46/527329146.db2.gz MNAFCQXXESLFJC-UHFFFAOYSA-N -1 3 235.243 2.003 50 30 BEEAHM O=[N+]([O-])c1cccc(/C(=N/[O-])N2CCCCC2)c1 ZINC000004975519 634524715 /nfs/dbraw/zinc/52/47/15/634524715.db2.gz ZZFZWDQCNVOLFG-SEYXRHQNSA-N -1 3 249.270 2.217 50 30 BEEAHM CCN(CC)/C(=N\[O-])c1cccc([N+](=O)[O-])c1 ZINC000008572745 643827724 /nfs/dbraw/zinc/82/77/24/643827724.db2.gz JUSIXEUFILLLDF-QXMHVHEDSA-N -1 3 237.259 2.072 50 30 BEEAHM Cc1oc([N-]C(=O)C(F)(F)F)c(C#N)c1C ZINC000000050686 345761165 /nfs/dbraw/zinc/76/11/65/345761165.db2.gz TWAKMSIURBHVEB-UHFFFAOYSA-N -1 3 232.161 2.269 50 30 BEEAHM CC(C)/N=C1/SC[C@@](C)(/C=N/[O-])S1 ZINC000100951887 188150055 /nfs/dbraw/zinc/15/00/55/188150055.db2.gz APMJQTKCTQKPFR-CGTOZEJCSA-N -1 3 218.347 2.450 50 30 BEEAHM N/C(=N/[O-])c1ccc(Cl)c(Cl)c1 ZINC000022121802 181180139 /nfs/dbraw/zinc/18/01/39/181180139.db2.gz IJWZEFKKFRYHKP-UHFFFAOYSA-N -1 3 205.044 2.088 50 30 BEEAHM C=CCc1c(C)nc(-c2ccccc2)[n-]c1=O ZINC000008660861 355711172 /nfs/dbraw/zinc/71/11/72/355711172.db2.gz YFZLXQQUPPACGT-UHFFFAOYSA-N -1 3 226.279 2.474 50 30 BEEAHM NC/C(=N\[O-])c1ccc(Cl)cc1Cl ZINC000004477541 181323853 /nfs/dbraw/zinc/32/38/53/181323853.db2.gz WZMBYOQGGHDOSI-XYOKQWHBSA-N -1 3 219.071 2.130 50 30 BEEAHM CC1(C)Cc2ccccc2C2=CC(=N[O-])C(=O)N21 ZINC000252612207 364054829 /nfs/dbraw/zinc/05/48/29/364054829.db2.gz IQFCSHPBEJQICF-UHFFFAOYSA-N -1 3 242.278 2.035 50 30 BEEAHM Cc1n[nH]cc1N=Cc1ccccc1[O-] ZINC000252629713 364385812 /nfs/dbraw/zinc/38/58/12/364385812.db2.gz UMBYJVWFPGQMNY-UHFFFAOYSA-N -1 3 201.229 2.174 50 30 BEEAHM CCCSC(=N)NN=Cc1ccccc1[O-] ZINC000008671155 169334947 /nfs/dbraw/zinc/33/49/47/169334947.db2.gz QJGMILPVXAJMAR-MDWZMJQESA-N -1 3 237.328 2.184 50 30 BEEAHM CCN(CC)c1ccc(/C=N/[O-])c(O)c1 ZINC000000060873 384561542 /nfs/dbraw/zinc/56/15/42/384561542.db2.gz DHEBWZWJJGNJNU-XYOKQWHBSA-N -1 3 208.261 2.047 50 30 BEEAHM CCN(CC)c1ccc(/C=N/O)c([O-])c1 ZINC000000060873 384561544 /nfs/dbraw/zinc/56/15/44/384561544.db2.gz DHEBWZWJJGNJNU-XYOKQWHBSA-N -1 3 208.261 2.047 50 30 BEEAHM O=CC(=C([O-])c1ccccc1)c1ncc[nH]1 ZINC000100564187 384647533 /nfs/dbraw/zinc/64/75/33/384647533.db2.gz MCRUOLGRSWKOAC-NTMALXAHSA-N -1 3 214.224 2.192 50 30 BEEAHM O=C(C(=C[O-])c1ncc[nH]1)c1ccccc1 ZINC000100564187 384647538 /nfs/dbraw/zinc/64/75/38/384647538.db2.gz MCRUOLGRSWKOAC-NTMALXAHSA-N -1 3 214.224 2.192 50 30 BEEAHM C#CCC(C)(C)C(=O)Nc1ccccc1[O-] ZINC000170596952 388239769 /nfs/dbraw/zinc/23/97/69/388239769.db2.gz OKQNXHQOLFZSIE-UHFFFAOYSA-N -1 3 217.268 2.380 50 30 BEEAHM C=CCCCSc1ncc(C(=O)OC)[n-]1 ZINC000193545050 166245723 /nfs/dbraw/zinc/24/57/23/166245723.db2.gz GBFOAGRJJPSUAZ-UHFFFAOYSA-N -1 3 226.301 2.255 50 30 BEEAHM CN=C([S-])NN=Cc1c(F)cccc1Cl ZINC000004483080 342748333 /nfs/dbraw/zinc/74/83/33/342748333.db2.gz BYQBFYAUKBCAEF-ACAGNQJTSA-N -1 3 245.710 2.318 50 30 BEEAHM O=C(CCCOc1ccc(Cl)cc1)N[O-] ZINC000094992633 398315856 /nfs/dbraw/zinc/31/58/56/398315856.db2.gz ACMFZHATAHCDMB-UHFFFAOYSA-N -1 3 229.663 2.004 50 30 BEEAHM [O-]c1ccccc1C=NN1CCCCC1 ZINC000254558060 398318470 /nfs/dbraw/zinc/31/84/70/398318470.db2.gz CUNYLUGFCNJJDF-UHFFFAOYSA-N -1 3 204.273 2.212 50 30 BEEAHM CC(C)/N=C1\SC[C@@](C)(/C=N/[O-])S1 ZINC000017724820 342927914 /nfs/dbraw/zinc/92/79/14/342927914.db2.gz APMJQTKCTQKPFR-OAWVDJNPSA-N -1 3 218.347 2.450 50 30 BEEAHM CCOc1ccc(/C=N/[O-])cc1OCC ZINC000016692895 342914414 /nfs/dbraw/zinc/91/44/14/342914414.db2.gz OFCAPZRZWWAZEC-XYOKQWHBSA-N -1 3 209.245 2.292 50 30 BEEAHM C#CCSc1n[n-]c(-c2cccs2)n1 ZINC000002555934 187811013 /nfs/dbraw/zinc/81/10/13/187811013.db2.gz OXGZPMMGRDKIJY-UHFFFAOYSA-N -1 3 221.310 2.259 50 30 BEEAHM N#CC(=N[N-]c1ccc(F)cc1F)C(=O)C1CC1 ZINC000000096403 181025466 /nfs/dbraw/zinc/02/54/66/181025466.db2.gz WGOQFUAVXNYRKC-GZTJUZNOSA-N -1 3 249.220 2.235 50 30 BEEAHM N#Cc1c(-c2cccs2)nc(N)[n-]c1=S ZINC000005763869 181072630 /nfs/dbraw/zinc/07/26/30/181072630.db2.gz GYHDNFXKXHWNTR-UHFFFAOYSA-N -1 3 234.309 2.322 50 30 BEEAHM CC(C)c1c(C#N)c(=O)[n-]c2c1CCCC2 ZINC000075562555 359330449 /nfs/dbraw/zinc/33/04/49/359330449.db2.gz AFLSOSBOBMHGBJ-UHFFFAOYSA-N -1 3 216.284 2.249 50 30 BEEAHM CN(C)N=Cc1c([O-])ccc2ccccc21 ZINC000252623600 364242788 /nfs/dbraw/zinc/24/27/88/364242788.db2.gz OVCCZKXWKGCVJO-UHFFFAOYSA-N -1 3 214.268 2.441 50 30 BEEAHM N[N-]C(=S)S[C@@H]1CCCCCC/C1=N\O ZINC000005374673 181516841 /nfs/dbraw/zinc/51/68/41/181516841.db2.gz GZBILGYRNSBUNV-LQGZHCLWSA-N -1 3 247.389 2.021 50 30 BEEAHM CCCCc1[n-]c(=O)c(C#N)c2c1CCCC2 ZINC000008672075 372840134 /nfs/dbraw/zinc/84/01/34/372840134.db2.gz JXWHYNVISYCBCO-UHFFFAOYSA-N -1 3 230.311 2.468 50 30 BEEAHM [O-]c1ccccc1/C=N\Cc1cccnc1 ZINC000004760038 183300104 /nfs/dbraw/zinc/30/01/04/183300104.db2.gz SAOJUHQWVNHEQP-GDNBJRDFSA-N -1 3 212.252 2.406 50 30 BEEAHM NC(=O)c1ccccc1/N=C/c1ccc([O-])cc1 ZINC000000297492 383853019 /nfs/dbraw/zinc/85/30/19/383853019.db2.gz ZHAHOPNQFGYRKC-CXUHLZMHSA-N -1 3 240.262 2.242 50 30 BEEAHM [O-]/N=C/c1ccc(OCC(F)F)cc1 ZINC000072209480 384199538 /nfs/dbraw/zinc/19/95/38/384199538.db2.gz LXDPMBJVLKKZER-LFYBBSHMSA-N -1 3 201.172 2.139 50 30 BEEAHM C/C(=N\[O-])c1c(F)cccc1-n1ccnc1 ZINC000012505808 384322902 /nfs/dbraw/zinc/32/29/02/384322902.db2.gz ADWASHVEDCRJHB-RIYZIHGNSA-N -1 3 219.219 2.210 50 30 BEEAHM Cc1cc(Br)cc(C#N)c1[O-] ZINC000036532709 177722859 /nfs/dbraw/zinc/72/28/59/177722859.db2.gz TWYOQUWFJTZSDH-UHFFFAOYSA-N -1 3 212.046 2.335 50 30 BEEAHM C=CCN=C([S-])NN=Cc1cccs1 ZINC000005453701 166349279 /nfs/dbraw/zinc/34/92/79/166349279.db2.gz CMWOFFHAOZAYOD-XFFZJAGNSA-N -1 3 225.342 2.143 50 30 BEEAHM CCC(=O)Nc1ccc(/C(C)=N\[O-])cc1 ZINC000019480473 168242897 /nfs/dbraw/zinc/24/28/97/168242897.db2.gz OWJFSHAEWGJFKT-JYRVWZFOSA-N -1 3 206.245 2.233 50 30 BEEAHM O=C1/C(=C\c2ccccc2[O-])N2CCC1CC2 ZINC000033297621 344157273 /nfs/dbraw/zinc/15/72/73/344157273.db2.gz HPDPVPHDIBWWEY-FMIVXFBMSA-N -1 3 229.279 2.028 50 30 BEEAHM CCCC(=O)NC(=S)[N-]c1ccccc1C#N ZINC000000358658 168544913 /nfs/dbraw/zinc/54/49/13/168544913.db2.gz BTSGDEVQZGFWCJ-UHFFFAOYSA-N -1 3 247.323 2.171 50 30 BEEAHM COc1cc(C=N[O-])cc(Cl)c1OC ZINC000252364402 363229977 /nfs/dbraw/zinc/22/99/77/363229977.db2.gz BCUGMLNKGHDQES-UHFFFAOYSA-N -1 3 215.636 2.165 50 30 BEEAHM CCCOc1ccc(C=N[O-])cc1OC ZINC000252364414 363230534 /nfs/dbraw/zinc/23/05/34/363230534.db2.gz DBOQZEDKACZVMY-UHFFFAOYSA-N -1 3 209.245 2.292 50 30 BEEAHM N/C(=N/[O-])c1c(Cl)cccc1Cl ZINC000012369552 181179996 /nfs/dbraw/zinc/17/99/96/181179996.db2.gz MULRGOOZFNLPFF-UHFFFAOYSA-N -1 3 205.044 2.088 50 30 BEEAHM [O-]N=Cc1ccc(OCc2cccnc2)cc1 ZINC000606346479 372096038 /nfs/dbraw/zinc/09/60/38/372096038.db2.gz JPSLDFHNSUOMQZ-UHFFFAOYSA-N -1 3 228.251 2.469 50 30 BEEAHM C/C(=N\[O-])c1ccc(NC(=O)C2CC2)cc1 ZINC000019809045 384541373 /nfs/dbraw/zinc/54/13/73/384541373.db2.gz DCPRNHHMNTWKPK-RIYZIHGNSA-N -1 3 218.256 2.233 50 30 BEEAHM CC(C)Cc1csc2[n-]c(CC#N)nc(=O)c12 ZINC000020282799 384609430 /nfs/dbraw/zinc/60/94/30/384609430.db2.gz JWRGGLYECYGFOS-UHFFFAOYSA-N -1 3 247.323 2.249 50 30 BEEAHM CC(C)(/C(=N/[O-])c1ccccc1)N(O)N=O ZINC000100448832 384641356 /nfs/dbraw/zinc/64/13/56/384641356.db2.gz MGKJHNHKOPLZPB-PKNBQFBNSA-N -1 3 223.232 2.016 50 30 BEEAHM COc1sc(SC)cc1/C=N\[O-] ZINC000004745317 384689805 /nfs/dbraw/zinc/68/98/05/384689805.db2.gz JLUPPNXAWYLIBY-YWEYNIOJSA-N -1 3 203.288 2.287 50 30 BEEAHM Cc1n[nH]c(C)c1/N=C/c1ccccc1[O-] ZINC000059490114 388397246 /nfs/dbraw/zinc/39/72/46/388397246.db2.gz IYJZEUZZPWYOPJ-NTUHNPAUSA-N -1 3 215.256 2.483 50 30 BEEAHM CCCCc1[n-]c(=O)c(C#N)c2c1CCC2 ZINC000017137824 388401441 /nfs/dbraw/zinc/40/14/41/388401441.db2.gz DGOYWBYOQKJDCF-UHFFFAOYSA-N -1 3 216.284 2.078 50 30 biogenic BEEAHM CO/N=C\c1cc(Br)ccc1[O-] ZINC000025724898 397984294 /nfs/dbraw/zinc/98/42/94/397984294.db2.gz BXFUDGHSGNZJGH-YHYXMXQVSA-N -1 3 230.061 2.135 50 30 BEEAHM C=CC[N-]C(=O)C(F)(F)Oc1ccc(F)cc1 ZINC000003117020 166362534 /nfs/dbraw/zinc/36/25/34/166362534.db2.gz NGOBKHDGEXFVBP-UHFFFAOYSA-N -1 3 245.200 2.100 50 30 BEEAHM CCOC(=O)c1cc(C)c(C#N)c(=S)[n-]1 ZINC000000344300 170291339 /nfs/dbraw/zinc/29/13/39/170291339.db2.gz PBLPIUWVQNYMPI-UHFFFAOYSA-N -1 3 222.269 2.101 50 30 BEEAHM CN1N=C(c2ccc(Cl)cc2)N(C)[C@@H]1[S-] ZINC000043224405 173203804 /nfs/dbraw/zinc/20/38/04/173203804.db2.gz LDLMVNHMAUEKNR-JTQLQIEISA-N -1 3 241.747 2.092 50 30 BEEAHM COc1cc(C2(C#N)CCC2)c([N+](=O)[O-])cc1[O-] ZINC000253496071 522302165 /nfs/dbraw/zinc/30/21/65/522302165.db2.gz BCLXURONCZIUIK-UHFFFAOYSA-N -1 3 248.238 2.254 50 30 BEEAHM [O-]N=Cc1cccc(Br)c1 ZINC000252369922 527643864 /nfs/dbraw/zinc/64/38/64/527643864.db2.gz DBGBMIPNNIZQNN-UHFFFAOYSA-N -1 3 200.035 2.257 50 30 BEEAHM CCOc1cc(/C=N/O)cc(Cl)c1[O-] ZINC000011883852 345051149 /nfs/dbraw/zinc/05/11/49/345051149.db2.gz FZHAXCRPUUCZGC-VZUCSPMQSA-N -1 3 215.636 2.252 50 30 BEEAHM CCOc1cc(/C=N/[O-])cc(Cl)c1O ZINC000011883852 345051153 /nfs/dbraw/zinc/05/11/53/345051153.db2.gz FZHAXCRPUUCZGC-VZUCSPMQSA-N -1 3 215.636 2.252 50 30 BEEAHM NC(=O)c1cccc(N=Cc2cccc([O-])c2)c1 ZINC000252462442 363279855 /nfs/dbraw/zinc/27/98/55/363279855.db2.gz SGSPFZVATSSJKF-UHFFFAOYSA-N -1 3 240.262 2.242 50 30 BEEAHM CN=C([S-])NN=Cc1c(F)cccc1Cl ZINC000252476807 363338317 /nfs/dbraw/zinc/33/83/17/363338317.db2.gz BYQBFYAUKBCAEF-UHFFFAOYSA-N -1 3 245.710 2.318 50 30 BEEAHM N/C(COc1c(Cl)cccc1Cl)=N/[O-] ZINC000014807914 181183555 /nfs/dbraw/zinc/18/35/55/181183555.db2.gz OJHNTLBFFQWRKW-UHFFFAOYSA-N -1 3 235.070 2.119 50 30 BEEAHM NC(=O)c1cccc(/N=C/c2ccccc2[O-])c1 ZINC000000566862 181302588 /nfs/dbraw/zinc/30/25/88/181302588.db2.gz SECFMQSBTCSYGL-CXUHLZMHSA-N -1 3 240.262 2.242 50 30 BEEAHM O=C1/C(=C\c2ccc([O-])cc2)N2CCC1CC2 ZINC000012657921 370929365 /nfs/dbraw/zinc/92/93/65/370929365.db2.gz CFHYOKKDUDXGQD-UKTHLTGXSA-N -1 3 229.279 2.028 50 30 biogenic BEEAHM [O-]c1ccccc1/C=N/NC1=NCCCCC1 ZINC000005574516 183300549 /nfs/dbraw/zinc/30/05/49/183300549.db2.gz ONWLHEBUBNCKHN-XNTDXEJSSA-N -1 3 231.299 2.288 50 30 BEEAHM C=C1CCCc2cc([O-])c(OC)cc2C1=O ZINC000025540454 386067181 /nfs/dbraw/zinc/06/71/81/386067181.db2.gz KRVFVBQRQZQYMZ-UHFFFAOYSA-N -1 3 218.252 2.476 50 30 BEEAHM [O-]/N=C(/c1ccc(F)cc1)c1ccc(O)cc1O ZINC000032502197 388398804 /nfs/dbraw/zinc/39/88/04/388398804.db2.gz FXDXYHHBDWEWRN-SQFISAMPSA-N -1 3 247.225 2.464 50 30 BEEAHM COC([O-])=C1N=C(Cl)c2ccccc2C1=O ZINC000105249554 410162367 /nfs/dbraw/zinc/16/23/67/410162367.db2.gz RBKRSFBDQIODGW-FLIBITNWSA-N -1 3 237.642 2.242 50 30 BEEAHM Cc1cc([O-])c2c(c1O)C(=O)C(C)=C(C)C2=O ZINC000002158369 168080060 /nfs/dbraw/zinc/08/00/60/168080060.db2.gz OUCGHLVGAZCZKQ-UHFFFAOYSA-N -1 3 232.235 2.122 50 30 biogenic BEEAHM Cc1[n-]oc(=O)c1C=Nc1cccc(C)c1 ZINC000105611502 487751696 /nfs/dbraw/zinc/75/16/96/487751696.db2.gz MYTNWVFVCJAUMZ-YRNVUSSQSA-N -1 3 216.240 2.224 50 30 BEEAHM Cc1ccsc1C=Nc1c[nH]c(=O)[n-]c1=O ZINC000254766661 642743606 /nfs/dbraw/zinc/74/36/06/642743606.db2.gz NVOLYPHQYZQAES-UHFFFAOYSA-N -1 3 235.268 2.008 50 30 BEEAHM COc1cc(CC#N)cc(Br)c1[O-] ZINC000002528065 342722731 /nfs/dbraw/zinc/72/27/31/342722731.db2.gz VMARCRAWRNPBBQ-UHFFFAOYSA-N -1 3 242.072 2.229 50 30 BEEAHM O=C1[N-]C(c2ccccc2)=C(c2ccccc2)C1=O ZINC000004725601 342751259 /nfs/dbraw/zinc/75/12/59/342751259.db2.gz LOHZJEYURJJPLG-UHFFFAOYSA-N -1 3 249.269 2.254 50 30 BEEAHM Cn1cc(/C=C\C(=O)c2cccc([O-])c2)cn1 ZINC000071785181 398331239 /nfs/dbraw/zinc/33/12/39/398331239.db2.gz JZLRXKQHFIGTIR-WAYWQWQTSA-N -1 3 228.251 2.022 50 30 BEEAHM CC1(C)Cc2ccccc2C2=C/C(=N/[O-])C(=O)N21 ZINC000005903035 188102956 /nfs/dbraw/zinc/10/29/56/188102956.db2.gz IQFCSHPBEJQICF-PTNGSMBKSA-N -1 3 242.278 2.035 50 30 BEEAHM C=CCc1cc(C(=O)N2CCCC2)ccc1[O-] ZINC000000312762 355894770 /nfs/dbraw/zinc/89/47/70/355894770.db2.gz WVHYDDUATPZDSQ-UHFFFAOYSA-N -1 3 231.295 2.357 50 30 biogenic BEEAHM CCCc1c(C)nn(C([O-])=CC#N)c1C ZINC000004060712 372127239 /nfs/dbraw/zinc/12/72/39/372127239.db2.gz YGAQXLDERFNICJ-UHFFFAOYSA-N -1 3 205.261 2.006 50 30 BEEAHM C=CCc1cc(C(=O)OCC)ccc1[O-] ZINC000039191278 384108652 /nfs/dbraw/zinc/10/86/52/384108652.db2.gz SVHOXRFBCFZGAD-UHFFFAOYSA-N -1 3 206.241 2.297 50 30 BEEAHM O=C(C=C([O-])c1ccc2c(c1)OCO2)C(F)F ZINC000100485792 384642719 /nfs/dbraw/zinc/64/27/19/384642719.db2.gz ROJXWCGRNGQAFA-YWEYNIOJSA-N -1 3 242.177 2.305 50 30 BEEAHM O=C(C=C([O-])C(F)F)c1ccc2c(c1)OCO2 ZINC000100485792 384642724 /nfs/dbraw/zinc/64/27/24/384642724.db2.gz ROJXWCGRNGQAFA-YWEYNIOJSA-N -1 3 242.177 2.305 50 30 BEEAHM N#Cc1ccc(OC(=O)c2ccc([O-])cc2)cc1 ZINC000000478340 385237338 /nfs/dbraw/zinc/23/73/38/385237338.db2.gz XAZYJGRIISZODM-UHFFFAOYSA-N -1 3 239.230 2.483 50 30 BEEAHM O=C(C/C=N\[O-])Nc1ccc(Cl)cc1 ZINC000011535975 387036864 /nfs/dbraw/zinc/03/68/64/387036864.db2.gz FBCWOYVABPCLIL-WDZFZDKYSA-N -1 3 212.636 2.129 50 30 BEEAHM COc1cc(Br)cc(C#N)c1[O-] ZINC000002581333 388345523 /nfs/dbraw/zinc/34/55/23/388345523.db2.gz UQDVHCSHIYAVBP-UHFFFAOYSA-N -1 3 228.045 2.035 50 30 BEEAHM O=C([O-])CCCN=C1CCc2ccccc2N1 ZINC000002293640 388593191 /nfs/dbraw/zinc/59/31/91/388593191.db2.gz XPBMAEOPXJVEOV-UHFFFAOYSA-N -1 3 232.283 2.308 50 30 BEEAHM C/C(=N/[O-])c1ccc(Oc2cnccn2)cc1 ZINC000013142620 388729992 /nfs/dbraw/zinc/72/99/92/388729992.db2.gz WYGGPMUIFFKDFR-DHDCSXOGSA-N -1 3 229.239 2.467 50 30 BEEAHM Cc1cc(=O)[n-]c(N=NC(C)CC(C)C)n1 ZINC000255962796 535174460 /nfs/dbraw/zinc/17/44/60/535174460.db2.gz AOZYBNVRQPUAAG-UHFFFAOYSA-N -1 3 222.292 2.325 50 30 BEEAHM CCN(CC)/C(=N\[O-])c1ccc([N+](=O)[O-])cc1 ZINC000004991006 711738930 /nfs/dbraw/zinc/73/89/30/711738930.db2.gz VGOVFEKMLCYEEA-QXMHVHEDSA-N -1 3 237.259 2.072 50 30 BEEAHM C[C@]12CC3CC(C(=O)N[O-])(C1)C[C@@](C)(C3)C2 ZINC000012410070 342851834 /nfs/dbraw/zinc/85/18/34/342851834.db2.gz HNCADPIUVJAZJR-QGVZIFMBSA-N -1 3 223.316 2.488 50 30 BEEAHM Cc1nn(C)cc1/C=C/C(=O)c1cccc([O-])c1 ZINC000006527178 180365623 /nfs/dbraw/zinc/36/56/23/180365623.db2.gz CRSUDUQGAGTGCR-VOTSOKGWSA-N -1 3 242.278 2.330 50 30 BEEAHM Cn1cc(/C=C/C(=O)c2cccc([O-])c2)cn1 ZINC000012952377 356844331 /nfs/dbraw/zinc/84/43/31/356844331.db2.gz JZLRXKQHFIGTIR-AATRIKPKSA-N -1 3 228.251 2.022 50 30 BEEAHM NC(=O)c1cccc(/N=C/c2cccc([O-])c2)c1 ZINC000000356273 181302044 /nfs/dbraw/zinc/30/20/44/181302044.db2.gz SGSPFZVATSSJKF-CXUHLZMHSA-N -1 3 240.262 2.242 50 30 BEEAHM CC(C)(O)C(/C=C/c1ccccc1)=N/[O-] ZINC000000268685 383997347 /nfs/dbraw/zinc/99/73/47/383997347.db2.gz USPQLDKLRSNERC-VKTMSVCMSA-N -1 3 205.257 2.301 50 30 BEEAHM [O-]/N=C1/CCCc2c1nc(-c1ccccc1)n2O ZINC000090741610 384074248 /nfs/dbraw/zinc/07/42/48/384074248.db2.gz FOTAKYZZXWKROI-GDNBJRDFSA-N -1 3 243.266 2.302 50 30 BEEAHM [O-]/N=C(/c1ccccc1)c1ccc(O)cc1O ZINC000032634057 384333954 /nfs/dbraw/zinc/33/39/54/384333954.db2.gz RQMFMNVYRBQXKO-YPKPFQOOSA-N -1 3 229.235 2.324 50 30 BEEAHM C=CCON=C([O-])Nc1ccc(C)cc1 ZINC000005187803 384665075 /nfs/dbraw/zinc/66/50/75/384665075.db2.gz CLGFPESHWVYFBI-UHFFFAOYSA-N -1 3 206.245 2.234 50 30 BEEAHM C=CCO[N-]C(=O)Nc1ccc(C)cc1 ZINC000005187803 384665084 /nfs/dbraw/zinc/66/50/84/384665084.db2.gz CLGFPESHWVYFBI-UHFFFAOYSA-N -1 3 206.245 2.234 50 30 BEEAHM COC(=O)C(Cl)=N[N-]c1ccccc1Cl ZINC000104497437 384830899 /nfs/dbraw/zinc/83/08/99/384830899.db2.gz HXDQGPAZSCDNKA-JYRVWZFOSA-N -1 3 247.081 2.477 50 30 BEEAHM O=C1Nc2ccccc2/C1=N/c1ccccc1[O-] ZINC000018122340 384856315 /nfs/dbraw/zinc/85/63/15/384856315.db2.gz SOBNMZWOQJHFCQ-UHFFFAOYSA-N -1 3 238.246 2.465 50 30 BEEAHM [O-]/N=C/c1ccc(OCc2cccnc2)cc1 ZINC000032627328 385175503 /nfs/dbraw/zinc/17/55/03/385175503.db2.gz JPSLDFHNSUOMQZ-OQLLNIDSSA-N -1 3 228.251 2.469 50 30 BEEAHM CNN=Cc1c([O-])ccc2ccccc21 ZINC000254416408 385691700 /nfs/dbraw/zinc/69/17/00/385691700.db2.gz ZFXYFXFCVOGMJE-UHFFFAOYSA-N -1 3 200.241 2.099 50 30 BEEAHM Cc1noc([N-]C(=O)c2cccs2)c1C#N ZINC000001389811 386137655 /nfs/dbraw/zinc/13/76/55/386137655.db2.gz CBRNXRXDWMGDOE-UHFFFAOYSA-N -1 3 233.252 2.169 50 30 BEEAHM C/C(=N\[O-])c1ccc2c(c1)CCCC(=O)N2 ZINC000096345935 388816420 /nfs/dbraw/zinc/81/64/20/388816420.db2.gz UURUUCFGGSEWHV-RIYZIHGNSA-N -1 3 218.256 2.160 50 30 BEEAHM CN(C)/N=C/c1cc(Br)ccc1[O-] ZINC000041213403 172352099 /nfs/dbraw/zinc/35/20/99/172352099.db2.gz WEQPGAQQFOAACM-IZZDOVSWSA-N -1 3 243.104 2.050 50 30 BEEAHM C/C(=N\CCCn1ccnc1)c1ccccc1[O-] ZINC000146786914 518457176 /nfs/dbraw/zinc/45/71/76/518457176.db2.gz BGTHDSHMCWHVSX-FOWTUZBSSA-N -1 3 243.310 2.488 50 30 BEEAHM