smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(OC)ccc2oc3cc(C)cc(OC)c3c(=O)c21 ZINC000095910738 290990480 /nfs/dbraw/zinc/99/04/80/290990480.db2.gz KEQZGFQREPTIDG-UHFFFAOYSA-N 0 0 328.320 3.058 1 5 biogenic,in-vitro EGBFRN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])c3ccccc31)[C@H]1C=C[C@@H]2CC1 ZINC000028361955 202170085 /nfs/dbraw/zinc/17/00/85/202170085.db2.gz ZFUHXOBHXPPDRQ-FRVJLOGJSA-N 0 0 348.358 3.450 1 5 EGBFRN C[C@H]1N[C@H](c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O ZINC000029125438 202181629 /nfs/dbraw/zinc/18/16/29/202181629.db2.gz NMGPMOIASKHJKP-RFAUZJTJSA-N 0 0 331.759 3.268 1 5 EGBFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C2(CCC(C)CC2)OC1=O ZINC000005058734 201637204 /nfs/dbraw/zinc/63/72/04/201637204.db2.gz DUHPZDAFSPOVNH-UHFFFAOYSA-N 0 0 344.367 3.356 3 5 EGBFRN COc1cccc(NC(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)c1 ZINC000066078658 202877365 /nfs/dbraw/zinc/87/73/65/202877365.db2.gz XXNLUCTUXKALDL-UHFFFAOYSA-N 0 0 327.340 3.066 1 5 EGBFRN CCc1ccc([S@@]2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000073196460 203260137 /nfs/dbraw/zinc/26/01/37/203260137.db2.gz LMXUEHSXKXRDMD-OAQYLSRUSA-N 0 0 336.394 3.079 1 5 EGBFRN O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccccc3Br)o2)c1 ZINC000103281379 204071735 /nfs/dbraw/zinc/07/17/35/204071735.db2.gz UKBVYCIJTMKMPJ-UHFFFAOYSA-N 0 0 335.117 3.402 1 5 EGBFRN CC(C)CCC[C@H](C)CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790391 571744229 /nfs/dbraw/zinc/74/42/29/571744229.db2.gz DDTDJDZHDFMZED-JKSUJKDBSA-O 0 0 330.489 3.322 1 5 endogenous,in-man EGBFRN CCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000026502789 202144302 /nfs/dbraw/zinc/14/43/02/202144302.db2.gz BWPMVMNCMKRGMG-OAHLLOKOSA-O 0 0 340.421 3.202 1 5 EGBFRN Cc1nccn1-c1nc(N[C@H]2CCCC[C@@H]2C)nc(C)c1[N+](=O)[O-] ZINC000028821449 202177927 /nfs/dbraw/zinc/17/79/27/202177927.db2.gz BBQFMPQXAXGNML-GWCFXTLKSA-N 0 0 330.392 3.178 1 5 EGBFRN Cn1c([N+](=O)[O-])cnc1[C@H](O)c1cccc(C2CCCCC2)c1O ZINC000029478935 202188160 /nfs/dbraw/zinc/18/81/60/202188160.db2.gz HAWCPKGVIKCINA-MRXNPFEDSA-N 0 0 331.372 3.163 1 5 EGBFRN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1 ZINC000137893008 717151407 /nfs/dbraw/zinc/15/14/07/717151407.db2.gz YBJMAXIZMZDARP-YMXDCFFPSA-N 0 0 343.423 3.497 1 5 EGBFRN COc1ccc2c(c1)C[C@H]1c3c(cc(OC)c(O)c3-2)CC[N+]1(C)[O-] ZINC000238763581 717163225 /nfs/dbraw/zinc/16/32/25/717163225.db2.gz LNRVFKZBVAJPTF-OOJLDXBWSA-N 0 0 327.380 3.174 1 5 EGBFRN Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1[C@H](C)CCC[C@@H]1C ZINC000084723138 203536873 /nfs/dbraw/zinc/53/68/73/203536873.db2.gz CBOSRFYQTNBQJG-PHIMTYICSA-N 0 0 342.490 3.381 1 5 EGBFRN Cc1ccc(S(=O)(=O)Nc2cc3ncsc3c([N+](=O)[O-])c2)cc1 ZINC000028639320 202173973 /nfs/dbraw/zinc/17/39/73/202173973.db2.gz JATWXQHZWWVKEE-UHFFFAOYSA-N 0 0 349.393 3.314 1 5 EGBFRN O=C1CS[C@@H](c2c(Cl)cccc2Cl)N1[C@H]1CC[C@@H]1[N+](=O)[O-] ZINC000040943391 202468884 /nfs/dbraw/zinc/46/88/84/202468884.db2.gz YVQSWLUAYCYHLW-KWBADKCTSA-N 0 0 347.223 3.375 1 5 EGBFRN CCOc1c(C)n2c(c1[N+](=O)[O-])N(Cc1ccc(Cl)nc1)CC2 ZINC000103185816 204066565 /nfs/dbraw/zinc/06/65/65/204066565.db2.gz ZGPKXEVBQDKKGK-UHFFFAOYSA-N 0 0 336.779 3.172 1 5 EGBFRN COc1ccc2c(c1)C[C@H]1c3c(cc4c(c3-2)OCO4)CC[N@+]1(C)[O-] ZINC000253995033 717169273 /nfs/dbraw/zinc/16/92/73/717169273.db2.gz CEQIOKSULFBICA-YWZLYKJASA-N 0 0 325.364 3.189 3 5 EGBFRN CCOC(=O)Nc1ccc2cc3ccc(NC)c(CO)c3nc2c1 ZINC000028095680 202165382 /nfs/dbraw/zinc/16/53/82/202165382.db2.gz FPWGOJYFYJHMMB-UHFFFAOYSA-N 0 0 325.368 3.490 1 5 EGBFRN CN(C)c1ccnc2c1-c1nc3ccccc3c3ccnc(c31)C2=O ZINC000026970413 202150827 /nfs/dbraw/zinc/15/08/27/202150827.db2.gz UYBWDRPVFJJAOX-UHFFFAOYSA-N 0 0 326.359 3.455 1 5 EGBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCC12CC3CC(CC(C3)C1)C2 ZINC000027862674 202160978 /nfs/dbraw/zinc/16/09/78/202160978.db2.gz XOSCLUDJUKBMDI-UHFFFAOYSA-O 0 0 332.401 3.043 1 5 EGBFRN CC[C@@H]1CC=CC[C@@H]1Nc1nc(C)c([N+](=O)[O-])c(-n2ccnc2C)n1 ZINC000028821467 202177688 /nfs/dbraw/zinc/17/76/88/202177688.db2.gz KOHITIIGEKNIQU-KGLIPLIRSA-N 0 0 342.403 3.344 1 5 EGBFRN CC[C@@H]1CCCCN1C(=S)SCCn1c(C)ncc1[N+](=O)[O-] ZINC000084723131 203536616 /nfs/dbraw/zinc/53/66/16/203536616.db2.gz ONPYUCYXXOKTRV-GFCCVEGCSA-N 0 0 342.490 3.382 1 5 EGBFRN Cc1cc([N+](=O)[O-])cc2c1N1Cc3cc([N+](=O)[O-])cc(C)c3N(C2)C1 ZINC000103179798 204064189 /nfs/dbraw/zinc/06/41/89/204064189.db2.gz AJUXJHSSWXTVPX-UHFFFAOYSA-N 0 0 340.339 3.418 1 5 EGBFRN CC(C)=CCc1c(=O)cc(O)c2c(O)c3cccc(O)c3n(C)c1-2 ZINC000014819123 560226648 /nfs/dbraw/zinc/22/66/48/560226648.db2.gz OPPJKACRWCPJGU-UHFFFAOYSA-N 0 0 325.364 3.317 1 5 biogenic,in-vitro EGBFRN NC(=O)c1c(F)c(F)c2[nH]c3ccc(Cl)cc3c(=O)c2c1F ZINC000058608297 214598560 /nfs/dbraw/zinc/59/85/60/214598560.db2.gz DKFBSCIDRSYTOV-UHFFFAOYSA-N 0 0 326.661 3.263 1 5 EGBFRN CCCCn1c2ccccc2[nH]c1=NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000040810601 213390364 /nfs/dbraw/zinc/39/03/64/213390364.db2.gz GEYLHUQMIPHSAL-UHFFFAOYSA-N 0 0 338.367 3.419 1 5 EGBFRN Cc1ccc([C@H](O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000073139004 216355036 /nfs/dbraw/zinc/35/50/36/216355036.db2.gz MWZQWGXRGXAVQW-OAHLLOKOSA-N 0 0 334.759 3.020 1 5 EGBFRN O=C1CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc2N1 ZINC000013651893 211600059 /nfs/dbraw/zinc/60/00/59/211600059.db2.gz YXJKYWVZADCRMD-UHFFFAOYSA-N 0 0 349.268 3.403 1 5 EGBFRN COc1ccc(N(C)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000169309710 533983801 /nfs/dbraw/zinc/98/38/01/533983801.db2.gz NQGWJKQLKFYANI-UHFFFAOYSA-N 0 0 348.355 3.397 1 5 EGBFRN COc1ccc2c3ccc4c5c(cc6c4c3n(cc-2c1=O)CC6)OCO5 ZINC000103152509 219262925 /nfs/dbraw/zinc/26/29/25/219262925.db2.gz RUUCGJALKVPGFU-UHFFFAOYSA-O 0 0 346.362 3.433 1 5 EGBFRN O=C1[C@@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)CCCN1Cc1ccccc1 ZINC000103284619 219283599 /nfs/dbraw/zinc/28/35/99/219283599.db2.gz OMTGOEPWZCONMN-MSOLQXFVSA-N 0 0 340.379 3.067 1 5 EGBFRN CCc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])s3)O2)cc1 ZINC000073161146 216358604 /nfs/dbraw/zinc/35/86/04/216358604.db2.gz VOAHBFCLRPDSHD-MRXNPFEDSA-N 0 0 345.380 3.458 1 5 EGBFRN O=C1[C@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)CCCN1Cc1ccccc1 ZINC000103284621 219283983 /nfs/dbraw/zinc/28/39/83/219283983.db2.gz OMTGOEPWZCONMN-ROUUACIJSA-N 0 0 340.379 3.067 1 5 EGBFRN C[C@@](O)(CSc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000028017410 212595875 /nfs/dbraw/zinc/59/58/75/212595875.db2.gz MMKWCBBAGWQDTM-MRXNPFEDSA-N 0 0 332.381 3.077 1 5 EGBFRN O=C(SCc1ccco1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000169326183 534570401 /nfs/dbraw/zinc/57/04/01/534570401.db2.gz KHERNNXSNWQEGF-UHFFFAOYSA-N 0 0 331.305 3.368 1 5 EGBFRN COC(=O)c1cc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2cc1OC ZINC000587160460 1298053205 /nfs/dbraw/zinc/05/32/05/1298053205.db2.gz SODSDZIPRPMEFU-UHFFFAOYSA-N 0 0 345.286 3.072 1 5 EGBFRN Cc1ncc([N+](=O)[O-])n1C[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1 ZINC000072178760 216065922 /nfs/dbraw/zinc/06/59/22/216065922.db2.gz DKJHCSYUXNYSHV-BWNDKRECSA-N 0 0 349.774 3.398 1 5 EGBFRN CCOC(=O)[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@H]2c3ccccc3C[C@@H]21 ZINC000005499745 210476150 /nfs/dbraw/zinc/47/61/50/210476150.db2.gz IRTZTCMYCUEHMN-LESCRADOSA-N 0 0 338.363 3.256 1 5 EGBFRN COc1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000169309726 534191426 /nfs/dbraw/zinc/19/14/26/534191426.db2.gz ZWFBXYGASLZLIV-UHFFFAOYSA-N 0 0 334.328 3.373 1 5 EGBFRN CC(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1 ZINC000169349250 528181074 /nfs/dbraw/zinc/18/10/74/528181074.db2.gz VVSPZGQEMQXPMS-UHFFFAOYSA-N 0 0 345.380 3.279 1 5 EGBFRN NC(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2c1 ZINC000587264296 1298053120 /nfs/dbraw/zinc/05/31/20/1298053120.db2.gz FOIGEDACEOFPNE-UHFFFAOYSA-N 0 0 348.318 3.497 1 5 EGBFRN COc1cc2c3c(cc4cc5c(cc4c3c1OC)OCO5)N(C)C2=O ZINC000040880508 213397918 /nfs/dbraw/zinc/39/79/18/213397918.db2.gz ZASNKZUVSODOSY-UHFFFAOYSA-N 0 0 337.331 3.329 1 5 EGBFRN Nc1nc(Nc2cccnc2)sc1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000071329575 215762838 /nfs/dbraw/zinc/76/28/38/215762838.db2.gz NUYNGOGBVNFKBM-UHFFFAOYSA-N 0 0 341.352 3.003 1 5 EGBFRN COc1ccc2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-] ZINC000013366169 717108044 /nfs/dbraw/zinc/10/80/44/717108044.db2.gz CEQIOKSULFBICA-IWPPFLRJSA-N 0 0 325.364 3.189 1 5 EGBFRN COc1ccc2c(c1O)Oc1c(OC)ccc3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000014690989 717110858 /nfs/dbraw/zinc/11/08/58/717110858.db2.gz SUTPKKPHQKUBNR-SZQRVLIRSA-N 0 0 343.379 3.299 1 5 EGBFRN COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(OC)c1OC ZINC000049070033 213983571 /nfs/dbraw/zinc/98/35/71/213983571.db2.gz IRXXSDFWKUMWQA-UHFFFAOYSA-N 0 0 329.312 3.164 1 5 EGBFRN COc1nc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(-c2ccccc2)cc1 ZINC000066111679 215014883 /nfs/dbraw/zinc/01/48/83/215014883.db2.gz FRPNFSRKELAOPH-MRXNPFEDSA-N 0 0 339.351 3.201 1 5 EGBFRN COc1ccc(OC)c([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2)c1 ZINC000098082717 219081049 /nfs/dbraw/zinc/08/10/49/219081049.db2.gz AVXBMVXYFXZYHO-INIZCTEOSA-N 0 0 327.340 3.051 1 5 EGBFRN O=C1[C@H]([C@@H](O)c2ccccc2[N+](=O)[O-])CCCN1Cc1ccccc1 ZINC000103284612 219283501 /nfs/dbraw/zinc/28/35/01/219283501.db2.gz MIBNGMKNBRHEQN-WMZOPIPTSA-N 0 0 340.379 3.067 1 5 EGBFRN COc1cc2c3ccc4cc5c(cc4c3n(C)c(=O)c2cc1O)OCO5 ZINC000013480065 290992225 /nfs/dbraw/zinc/99/22/25/290992225.db2.gz VJAXYZXLBFEJEG-UHFFFAOYSA-N 0 0 349.342 3.288 1 5 biogenic,in-vitro EGBFRN Cc1ncc([N+](=O)[O-])n1C[C@H](C)OC(=O)/C=C/c1ccc(C)cc1 ZINC000072175805 216064895 /nfs/dbraw/zinc/06/48/95/216064895.db2.gz CNZCTBKBEXMYGJ-XEHSLEBBSA-N 0 0 329.356 3.053 1 5 EGBFRN COC(=O)c1cc2cc[nH]c(=O)c2c2cc(Br)ccc12 ZINC000028955786 212646063 /nfs/dbraw/zinc/64/60/63/212646063.db2.gz BMQNDDJVDSXULC-UHFFFAOYSA-N 0 0 332.153 3.230 1 5 EGBFRN COC(=O)Oc1ccc(-c2nc(-c3ccccc3)no2)c([N+](=O)[O-])c1 ZINC000169348232 534202393 /nfs/dbraw/zinc/20/23/93/534202393.db2.gz DXBLJHISSYNSFZ-UHFFFAOYSA-N 0 0 341.279 3.457 1 5 EGBFRN O=[N+]([O-])c1nn2cc(-c3ccc(Br)cc3)nc2s1 ZINC000103206581 219270186 /nfs/dbraw/zinc/27/01/86/219270186.db2.gz HANZUPHHLFQTIB-UHFFFAOYSA-N 0 0 325.147 3.129 1 5 EGBFRN COc1ccccc1[C@H]1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000068874 209399955 /nfs/dbraw/zinc/39/99/55/209399955.db2.gz MXZMCRKOJIDQGZ-QGZVFWFLSA-N 0 0 344.392 3.491 3 5 EGBFRN COc1ccc2c(c1)C[C@H]1c3c(cc4c(c3-2)OCO4)CC[N@@+]1(C)[O-] ZINC000253995024 717169467 /nfs/dbraw/zinc/16/94/67/717169467.db2.gz CEQIOKSULFBICA-MGPUTAFESA-N 0 0 325.364 3.189 3 5 EGBFRN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NC(=S)N2)cc1 ZINC000103162024 219264230 /nfs/dbraw/zinc/26/42/30/219264230.db2.gz VUMDRLSDZDMYQD-INIZCTEOSA-N 0 0 341.392 3.412 1 5 EGBFRN CCc1cc(CCC(=O)Nc2ccccc2[N+](=O)[O-])[nH]c(=S)n1 ZINC000005891005 452908339 /nfs/dbraw/zinc/90/83/39/452908339.db2.gz OHVTYYKVTDDFKU-UHFFFAOYSA-N 0 0 332.385 3.181 1 5 EGBFRN COC(=O)c1cc2c(c3c4ccccc4cc([N+](=O)[O-])c13)OCO2 ZINC000014591298 560222736 /nfs/dbraw/zinc/22/27/36/560222736.db2.gz RBGIJIJFPKZIDT-UHFFFAOYSA-N 0 0 325.276 3.417 1 5 biogenic,in-vitro EGBFRN O=[N+]([O-])c1cnc(/C=C/c2ccc(Cl)cc2Cl)n1CCO ZINC000103255986 219277238 /nfs/dbraw/zinc/27/72/38/219277238.db2.gz XPFLYXWSJDCMGO-DUXPYHPUSA-N 0 0 328.155 3.261 1 5 EGBFRN O=C1[C@H]([C@H](O)c2cccc([N+](=O)[O-])c2)CCCN1Cc1ccccc1 ZINC000103284617 219283626 /nfs/dbraw/zinc/28/36/26/219283626.db2.gz OMTGOEPWZCONMN-ZWKOTPCHSA-N 0 0 340.379 3.067 1 5 EGBFRN CC(=O)N[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 ZINC000040422493 213301279 /nfs/dbraw/zinc/30/12/79/213301279.db2.gz ZTYKWVCQEYSXGW-QGZVFWFLSA-N 0 0 326.352 3.353 1 5 EGBFRN COc1ccc2c3ccc4cc5c(cc4c3n(C)cc-2c1=O)OCO5 ZINC000000004996 560176577 /nfs/dbraw/zinc/17/65/77/560176577.db2.gz RSCIYYHIBVZXDI-UHFFFAOYSA-O 0 0 334.351 3.414 1 5 in-vitro EGBFRN C/C=C1/C[N+]2([O-])[C@@H]3Cc4c5cc(OC)ccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3CO ZINC000100268674 717142638 /nfs/dbraw/zinc/14/26/38/717142638.db2.gz STSGQYSLZIENSA-NIFIAVBPSA-N 0 0 340.423 3.045 1 5 EGBFRN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2)cc1OC ZINC000098082716 219080803 /nfs/dbraw/zinc/08/08/03/219080803.db2.gz FCEKGOPGMPGPPF-OAHLLOKOSA-N 0 0 327.340 3.051 1 5 EGBFRN Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1[C@@H](C)CCC[C@@H]1C ZINC000084723143 217636536 /nfs/dbraw/zinc/63/65/36/217636536.db2.gz CBOSRFYQTNBQJG-QWRGUYRKSA-N 0 0 342.490 3.381 1 5 EGBFRN O=[N+]([O-])c1ccc(-c2nn(CNc3ccccn3)c(=S)o2)cc1 ZINC000103290899 219285233 /nfs/dbraw/zinc/28/52/33/219285233.db2.gz BYEFTLYJWRVGMW-UHFFFAOYSA-N 0 0 329.341 3.245 1 5 EGBFRN COc1ccc([C@H](CC(=O)c2ccc([N+](=O)[O-])cc2)NC(C)=O)cc1 ZINC000072114266 216011433 /nfs/dbraw/zinc/01/14/33/216011433.db2.gz BFQPCYHNFFERFO-KRWDZBQOSA-N 0 0 342.351 3.054 1 5 EGBFRN C[C@@H]1N[C@H](c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O ZINC000029125437 212653112 /nfs/dbraw/zinc/65/31/12/212653112.db2.gz NMGPMOIASKHJKP-BJOHPYRUSA-N 0 0 331.759 3.268 1 5 EGBFRN O=[N+]([O-])c1cnn2c1nc(-c1ccccc1)cc2NCc1cccnc1 ZINC000028958787 212646040 /nfs/dbraw/zinc/64/60/40/212646040.db2.gz HPGMLCGDAMIAAF-UHFFFAOYSA-N 0 0 346.350 3.312 1 5 EGBFRN O=C1CCCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21 ZINC000026730233 212532484 /nfs/dbraw/zinc/53/24/84/212532484.db2.gz XAPATMVMXNUEKL-UHFFFAOYSA-N 0 0 338.310 3.018 1 5 EGBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(O)ccc(O)c4oc23)O1 ZINC000013485106 560217481 /nfs/dbraw/zinc/21/74/81/560217481.db2.gz DNDDIKJWKDKBAB-UHFFFAOYSA-N 0 0 326.304 3.247 1 5 biogenic,in-vitro EGBFRN CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCCC[N+](C)(C)C)C(=O)[O-] ZINC000026027958 717113676 /nfs/dbraw/zinc/11/36/76/717113676.db2.gz FTUCUIIYDWCVDA-WMJYUBJYSA-O 0 0 339.500 3.164 1 5 EGBFRN COc1ccc(OC)c([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2)c1 ZINC000098082718 219081368 /nfs/dbraw/zinc/08/13/68/219081368.db2.gz AVXBMVXYFXZYHO-MRXNPFEDSA-N 0 0 327.340 3.051 1 5 EGBFRN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NC(=O)N2)cc1 ZINC000103154855 219264060 /nfs/dbraw/zinc/26/40/60/219264060.db2.gz SOUMSSIYPYBQEV-MRXNPFEDSA-N 0 0 325.324 3.247 1 5 EGBFRN COc1ccc(COc2ncnc(-c3ccco3)c2[N+](=O)[O-])cc1 ZINC000049803299 214033074 /nfs/dbraw/zinc/03/30/74/214033074.db2.gz WVGMLBKFIPHRJK-UHFFFAOYSA-N 0 0 327.296 3.232 1 5 EGBFRN CC(=O)N(c1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000066251279 215027322 /nfs/dbraw/zinc/02/73/22/215027322.db2.gz LEQBPQXEUXKVQQ-UHFFFAOYSA-N 0 0 330.344 3.330 1 5 EGBFRN O=C(c1cccs1)c1conc1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002503593 209858928 /nfs/dbraw/zinc/85/89/28/209858928.db2.gz OEIYEQVPNDYOAZ-UHFFFAOYSA-N 0 0 328.305 3.106 1 5 EGBFRN O=[N+]([O-])c1ccc(-c2nnc3sc(Nc4ccc(F)cc4)nn32)o1 ZINC000072176393 216064696 /nfs/dbraw/zinc/06/46/96/216064696.db2.gz VKZLHQIYZUVFTN-UHFFFAOYSA-N 0 0 346.303 3.237 1 5 EGBFRN COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)c(O)c1 ZINC000073292515 216374044 /nfs/dbraw/zinc/37/40/44/216374044.db2.gz GUDNJXQRCLYNBF-UHFFFAOYSA-N 0 0 338.323 3.015 1 5 EGBFRN O=C1[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)CCCN1Cc1ccccc1 ZINC000103284615 219283133 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C/C=C1/C[N@@+]2(C)CC[C@@H]1[C@H](C(=O)[O-])c1[nH]c3ccccc3c1CC2 ZINC000473169794 717182894 /nfs/dbraw/zinc/18/28/94/717182894.db2.gz OBBPFVQMWJAIOQ-BRSCWKFXSA-O 0 0 325.432 3.305 1 5 EGBFRN CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cnccc21)C(F)(F)F ZINC000064539847 214791439 /nfs/dbraw/zinc/79/14/39/214791439.db2.gz DBPPYNQBKGUMSZ-CYBMUJFWSA-N 0 0 336.317 3.470 1 5 in-vivo EGBFRN O=C1[C@@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)CCCN1Cc1ccccc1 ZINC000103282491 204072259 /nfs/dbraw/zinc/07/22/59/204072259.db2.gz HSJLSIBWZXLVPM-MSOLQXFVSA-N 0 0 340.379 3.067 1 5 EGBFRN CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000005791858 135672938 /nfs/dbraw/zinc/67/29/38/135672938.db2.gz VDSUOWSPZRTSKD-UHFFFAOYSA-N 0 0 348.794 3.413 3 5 EGBFRN Cc1nccn1-c1nc(N[C@@H]2CCCC[C@H]2C)nc(C)c1[N+](=O)[O-] ZINC000028821450 202177616 /nfs/dbraw/zinc/17/76/16/202177616.db2.gz BBQFMPQXAXGNML-ZWNOBZJWSA-N 0 0 330.392 3.178 1 5 EGBFRN O=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000103247849 201387557 /nfs/dbraw/zinc/38/75/57/201387557.db2.gz GDTNUXQFUSSXQZ-UHFFFAOYSA-N 0 0 336.225 3.414 1 5 EGBFRN Cc1ccc(C(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000073387886 203265789 /nfs/dbraw/zinc/26/57/89/203265789.db2.gz BHZWLCNEDSMTPK-UHFFFAOYSA-N 0 0 332.743 3.169 1 5 EGBFRN COc1cc(O)c2c(=O)c3cccc(O)c3oc2c1CCC(C)(C)O ZINC000014819739 560226621 /nfs/dbraw/zinc/22/66/21/560226621.db2.gz BUVUUTYHRGVEBL-UHFFFAOYSA-N 0 0 344.363 3.070 1 5 biogenic,in-vitro EGBFRN O=c1[nH]cnc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)nc12 ZINC000028356596 202170724 /nfs/dbraw/zinc/17/07/24/202170724.db2.gz QZJYUTFVRPGNOD-UHFFFAOYSA-N 0 0 345.318 3.368 1 5 EGBFRN COc1cccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NC(=S)N2)c1 ZINC000103162020 204064349 /nfs/dbraw/zinc/06/43/49/204064349.db2.gz FTLOLAVUALDOPW-INIZCTEOSA-N 0 0 341.392 3.412 1 5 EGBFRN COc1ccc2c(=O)c3c(O)cc4c(c3oc2c1O)C(C)(C)[C@@H](C)O4 ZINC000013480666 560217291 /nfs/dbraw/zinc/21/72/91/560217291.db2.gz DNYSLSNXLMFTTC-MRVPVSSYSA-N 0 0 342.347 3.425 1 5 in-vitro EGBFRN Cn1c([N+](=O)[O-])cnc1[C@@H](O)c1cc(C2CCCCC2)ccc1O ZINC000029478566 202187629 /nfs/dbraw/zinc/18/76/29/202187629.db2.gz QUCGPIJVUPTSCI-INIZCTEOSA-N 0 0 331.372 3.163 1 5 EGBFRN CCN(Cc1ccc(Cl)nc1)c1c([N+](=O)[O-])c(OC)c(C)n1C ZINC000103185921 204065983 /nfs/dbraw/zinc/06/59/83/204065983.db2.gz DFMZHMVQHUJJPM-UHFFFAOYSA-N 0 0 338.795 3.325 1 5 EGBFRN C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000026379590 202143322 /nfs/dbraw/zinc/14/33/22/202143322.db2.gz UMIQZEOPSNPTQZ-LLVKDONJSA-N 0 0 337.335 3.136 1 5 EGBFRN O=c1[nH]cnc2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nc12 ZINC000028355997 202170533 /nfs/dbraw/zinc/17/05/33/202170533.db2.gz WPECUOIFXFNIMR-UHFFFAOYSA-N 0 0 345.318 3.368 1 5 EGBFRN CCc1sc2[nH]c(N)nc(=O)c2c1Sc1ccc([N+](=O)[O-])cc1 ZINC000043077062 202507017 /nfs/dbraw/zinc/50/70/17/202507017.db2.gz YGWSIAKZEDQVBU-UHFFFAOYSA-N 0 0 348.409 3.189 1 5 EGBFRN COc1ccc(CN(C)c2ncnc(-c3ccco3)c2[N+](=O)[O-])cc1 ZINC000049803595 202629232 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COc1ccc(/C=C\c2cc(O)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000035899782 213051250 /nfs/dbraw/zinc/05/12/50/213051250.db2.gz HRHSHAKLDGOYCZ-PLNGDYQASA-N 0 0 331.324 3.497 1 5 EGBFRN COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000013651700 211600209 /nfs/dbraw/zinc/60/02/09/211600209.db2.gz DKQAJZJOOZPHPT-UHFFFAOYSA-N 0 0 336.731 3.211 1 5 EGBFRN Cn1cc(-c2cnc3ccc4ccc(N)c(Cl)c4c(=O)c3c2)cn1 ZINC000072107773 216009210 /nfs/dbraw/zinc/00/92/10/216009210.db2.gz WXMLJXVNLBXZLH-UHFFFAOYSA-N 0 0 336.782 3.384 1 5 EGBFRN CN1C(=N)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O ZINC000073159970 216358397 /nfs/dbraw/zinc/35/83/97/216358397.db2.gz XSMNJOKXQAGQHJ-AWFGBBRASA-N 0 0 329.337 3.336 1 5 EGBFRN CCc1ccc([S@]2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000073196461 216362006 /nfs/dbraw/zinc/36/20/06/216362006.db2.gz LMXUEHSXKXRDMD-NRFANRHFSA-N 0 0 336.394 3.079 1 5 EGBFRN CC(C)CCC[C@@H](C)CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000013514658 571702959 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3.263 1 5 EGBFRN O=C1[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)CCCN1Cc1ccccc1 ZINC000103282493 219281971 /nfs/dbraw/zinc/28/19/71/219281971.db2.gz HSJLSIBWZXLVPM-ROUUACIJSA-N 0 0 340.379 3.067 1 5 EGBFRN COc1ccccc1[C@@H]1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000068872 209399832 /nfs/dbraw/zinc/39/98/32/209399832.db2.gz MXZMCRKOJIDQGZ-KRWDZBQOSA-N 0 0 344.392 3.491 3 5 EGBFRN CCCCn1c2ccccc2[nH]c1=NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000036184971 213075732 /nfs/dbraw/zinc/07/57/32/213075732.db2.gz UVOHNMMLLOESON-UHFFFAOYSA-N 0 0 338.367 3.419 1 5 EGBFRN COc1ccc2c(=O)c3c(O)cc4c(c3oc2c1O)C(C)(C)[C@H](C)O4 ZINC000013480667 560217279 /nfs/dbraw/zinc/21/72/79/560217279.db2.gz DNYSLSNXLMFTTC-QMMMGPOBSA-N 0 0 342.347 3.425 1 5 in-vitro EGBFRN COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@@H]1OCC[C@@H]41 ZINC000006019181 571690318 /nfs/dbraw/zinc/69/03/18/571690318.db2.gz WSBZDTWHZJNGKQ-UGZDLDLSSA-N 0 0 340.331 3.186 1 5 endogenous,in-man EGBFRN CC(C)[C@H](Nc1nc2ccncc2c2c1cc[nH]c2=O)C(F)(F)F ZINC000103239778 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