smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSC[C@](C)(O)c1cc2cc([N+](=O)[O-])cc(C(F)(F)F)c2[nH]1 ZINC000028820643 202177792 /nfs/dbraw/zinc/17/77/92/202177792.db2.gz MRSPRXVCAWDRFJ-ZDUSSCGKSA-N 0 0 348.346 4.056 1 5 EIBFRN CCSC[C@@](C)(O)c1cc2cc([N+](=O)[O-])cc(C(F)(F)F)c2[nH]1 ZINC000028820640 202178005 /nfs/dbraw/zinc/17/80/05/202178005.db2.gz MRSPRXVCAWDRFJ-CYBMUJFWSA-N 0 0 348.346 4.056 1 5 EIBFRN COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc21 ZINC000028877013 202178458 /nfs/dbraw/zinc/17/84/58/202178458.db2.gz ZWODABSNRKVFCK-UHFFFAOYSA-N 0 0 345.378 4.485 1 5 in-vitro EIBFRN O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 ZINC000049112314 202616382 /nfs/dbraw/zinc/61/63/82/202616382.db2.gz ZBQHENCJXKUWKK-UHFFFAOYSA-N 0 0 344.168 4.414 1 5 EIBFRN CCO[P@](=O)(NC(C)C)Oc1ccc2ccccc2c1[N+](=O)[O-] ZINC000072123379 203165319 /nfs/dbraw/zinc/16/53/19/203165319.db2.gz RRQQXUNSYMFZJI-HSZRJFAPSA-N 0 0 338.300 4.269 1 5 EIBFRN O=c1sc(Nc2ccc([N+](=O)[O-])cc2)nc2c3ccccc3[nH]c21 ZINC000100831952 203998947 /nfs/dbraw/zinc/99/89/47/203998947.db2.gz WTTSYHZGKICWRN-UHFFFAOYSA-N 0 0 338.348 4.154 1 5 EIBFRN O=c1oc2ccccc2cc1-c1ccc2c(=O)oc3ccccc3c2n1 ZINC000103198701 204065630 /nfs/dbraw/zinc/06/56/30/204065630.db2.gz RENSMVBAODWGRA-UHFFFAOYSA-N 0 0 341.322 4.115 1 5 EIBFRN O=c1cc(-c2cccc(Br)c2)oc2ccc([N+](=O)[O-])cc12 ZINC000026166909 202139931 /nfs/dbraw/zinc/13/99/31/202139931.db2.gz IOYFMBZXVIRMNX-UHFFFAOYSA-N 0 0 346.136 4.131 1 5 in-vivo EIBFRN Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1ccccc1)C1CCCCC1 ZINC000028460941 202171206 /nfs/dbraw/zinc/17/12/06/202171206.db2.gz AAXXMQQUPDDYOT-IBGZPJMESA-N 0 0 343.427 4.438 1 5 EIBFRN Clc1nnc(NCCCn2ccnc2)c2cc3ccccc3cc12 ZINC000029134206 202181751 /nfs/dbraw/zinc/18/17/51/202181751.db2.gz DMWOFOBZGBIPJU-UHFFFAOYSA-N 0 0 337.814 4.135 1 5 EIBFRN O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1C1CCCCC1 ZINC000095552679 203759965 /nfs/dbraw/zinc/75/99/65/203759965.db2.gz BMOMWOOGZDLKOU-UHFFFAOYSA-N 0 0 346.386 4.113 1 5 EIBFRN O=c1c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000095577674 203764431 /nfs/dbraw/zinc/76/44/31/203764431.db2.gz PUJLYWBGHLAZMW-UHFFFAOYSA-N 0 0 330.343 4.111 1 5 EIBFRN CCSC[C@](C)(O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2o1 ZINC000028820638 202177940 /nfs/dbraw/zinc/17/79/40/202177940.db2.gz YEGRJMHBPLSRAG-ZDUSSCGKSA-N 0 0 349.330 4.320 1 5 EIBFRN Cc1cc(-c2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)on1 ZINC000029126708 202181407 /nfs/dbraw/zinc/18/14/07/202181407.db2.gz WUODVVWLDXKMCY-UHFFFAOYSA-N 0 0 347.330 4.067 1 5 EIBFRN C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=S ZINC000029125432 202181804 /nfs/dbraw/zinc/18/18/04/202181804.db2.gz RAULBGNGEPBWOW-VIFPVBQESA-N 0 0 345.811 4.448 1 5 EIBFRN CC[C@]1(C)C=Cc2c(cc(OC)c3c(=O)c4ccccc4n(C)c23)O1 ZINC000005499975 201653605 /nfs/dbraw/zinc/65/36/05/201653605.db2.gz PKUQXCJIJWWZFK-OAQYLSRUSA-N 0 0 335.403 4.275 1 5 EIBFRN c1nnc(-c2cccc3c4cnccc4c(Nc4ccccc4)nc23)[nH]1 ZINC000073157699 203258761 /nfs/dbraw/zinc/25/87/61/203258761.db2.gz SUWUBTVCKQZMPW-UHFFFAOYSA-N 0 0 338.374 4.312 1 5 EIBFRN NC(=O)c1ccc2nc(Nc3cccc(Cl)c3)c3ccncc3c2c1 ZINC000073169601 203259068 /nfs/dbraw/zinc/25/90/68/203259068.db2.gz CGKRFSJIEAWXSY-UHFFFAOYSA-N 0 0 348.793 4.279 1 5 EIBFRN CC1(C)CCc2cc3c(=O)c4cc(Cl)ccc4oc3c(O)c2O1 ZINC000096927745 203901918 /nfs/dbraw/zinc/90/19/18/203901918.db2.gz DDUWZQMDYIOMAA-UHFFFAOYSA-N 0 0 330.767 4.409 1 5 EIBFRN O=[N+]([O-])c1ccc2c(c1)ncnc2Nc1cccc(C(F)(F)F)c1 ZINC000013745564 201914578 /nfs/dbraw/zinc/91/45/78/201914578.db2.gz VMGLSQQSTMVBST-UHFFFAOYSA-N 0 0 334.257 4.300 1 5 EIBFRN C[C@@H]1N[C@H](c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=S ZINC000029125389 202181661 /nfs/dbraw/zinc/18/16/61/202181661.db2.gz GIJVFXLLTGATJD-BJOHPYRUSA-N 0 0 347.827 4.069 1 5 EIBFRN NC(=O)c1cccc2c3cnccc3c(Nc3cccc(Cl)c3)nc12 ZINC000073169805 203258691 /nfs/dbraw/zinc/25/86/91/203258691.db2.gz FSCBAXKYVITFPI-UHFFFAOYSA-N 0 0 348.793 4.279 1 5 EIBFRN O=[N+]([O-])c1c2nonc2ccc1Sc1cc(F)cc(Cl)c1 ZINC000095596175 203764887 /nfs/dbraw/zinc/76/48/87/203764887.db2.gz RHJVDBAOBMUJDK-UHFFFAOYSA-N 0 0 325.708 4.075 1 5 EIBFRN CCCCNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12 ZINC000103299268 204072710 /nfs/dbraw/zinc/07/27/10/204072710.db2.gz GIPQRGWKKLQAHU-UHFFFAOYSA-N 0 0 337.419 4.022 1 5 EIBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3cccnc3)=NN2c2ccccc2)cc1 ZINC000004566930 210222364 /nfs/dbraw/zinc/22/23/64/210222364.db2.gz BEIVMFALHSLDEH-HXUWFJFHSA-N 0 0 344.374 4.346 1 5 EIBFRN Cc1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2C)c2ccccc2n1 ZINC000071335278 203092888 /nfs/dbraw/zinc/09/28/88/203092888.db2.gz GNCUOCQTIHSTJG-UHFFFAOYSA-N 0 0 336.351 4.404 1 5 EIBFRN Cn1c2ccc([N+](=O)[O-])cc2nc1COc1ccc(C(C)(C)C)cc1 ZINC000103188138 204065438 /nfs/dbraw/zinc/06/54/38/204065438.db2.gz KBFUDMYJJRCIRJ-UHFFFAOYSA-N 0 0 339.395 4.358 1 5 EIBFRN CN(C)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC21CCCCC1 ZINC000103192117 204065985 /nfs/dbraw/zinc/06/59/85/204065985.db2.gz YLIITUOHNNAYPR-UHFFFAOYSA-N 0 0 333.388 4.107 1 5 EIBFRN Cn1c2ccc([N+](=O)[O-])cc2nc1COc1cccc2ccccc21 ZINC000103186801 204065411 /nfs/dbraw/zinc/06/54/11/204065411.db2.gz SWKGUHIAERFTLI-UHFFFAOYSA-N 0 0 333.347 4.214 1 5 EIBFRN CCCCn1c2ccc(C(=O)NC(C)C)cc2c2ccccc2c1=O ZINC000169327700 206551085 /nfs/dbraw/zinc/55/10/85/206551085.db2.gz WZLPSMCHQHGUDA-UHFFFAOYSA-N 0 0 336.435 4.093 1 5 EIBFRN O=c1c(Br)c(-c2cccc([N+](=O)[O-])c2)oc2ccccc12 ZINC000026145441 202138579 /nfs/dbraw/zinc/13/85/79/202138579.db2.gz KTDFHLLJNVYRHL-UHFFFAOYSA-N 0 0 346.136 4.131 1 5 EIBFRN C[C@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=S ZINC000029125433 202181975 /nfs/dbraw/zinc/18/19/75/202181975.db2.gz RAULBGNGEPBWOW-SECBINFHSA-N 0 0 345.811 4.448 1 5 EIBFRN Cc1[nH]c(=S)n(Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000033493423 202263033 /nfs/dbraw/zinc/26/30/33/202263033.db2.gz WVUOLJBCLMCXCL-UHFFFAOYSA-N 0 0 326.381 4.305 1 5 EIBFRN CC[C@@]12CCC[N+]3([O-])CCc4c5ccccc5n(c4[C@H]13)[C@H](OC)C2 ZINC000049050245 202614843 /nfs/dbraw/zinc/61/48/43/202614843.db2.gz KFAHAKAGWDLBIH-VIXCBWPKSA-N 0 0 326.440 4.292 1 5 EIBFRN CCn1c2ccncc2c2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000071318862 203092547 /nfs/dbraw/zinc/09/25/47/203092547.db2.gz SMFVRMVGGKBHJO-UHFFFAOYSA-N 0 0 345.358 4.349 1 5 EIBFRN CC[C@@H]1CCc2c3cc(OC)c4cccc(OC)c4c3oc(=O)c2C1 ZINC000001635224 209770886 /nfs/dbraw/zinc/77/08/86/209770886.db2.gz JMHCSLMTGSUWIO-GFCCVEGCSA-N 0 0 338.403 4.478 1 5 EIBFRN Cc1cc(NC(=O)c2ccccc2F)nc2c3ccccc3oc(=O)c12 ZINC000100711197 219104997 /nfs/dbraw/zinc/10/49/97/219104997.db2.gz BZXHNNQBAGEBMR-UHFFFAOYSA-N 0 0 348.333 4.041 3 5 EIBFRN O=[N+]([O-])c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)cn2)cc1 ZINC000103199930 219268002 /nfs/dbraw/zinc/26/80/02/219268002.db2.gz CLDQYHFVCCQQSE-UHFFFAOYSA-N 0 0 333.269 4.466 1 5 EIBFRN COc1cc2c3c(cc4cc(Cl)ccc4c3c1OC)N(C)C2=O ZINC000040401398 213299389 /nfs/dbraw/zinc/29/93/89/213299389.db2.gz FRBSOUBKLUIMMD-UHFFFAOYSA-N 0 0 327.767 4.254 1 5 EIBFRN COc1c(CC=C(C)C)cc2c(=O)c3c(O)cccc3oc2c1OC ZINC000014819781 291007742 /nfs/dbraw/zinc/00/77/42/291007742.db2.gz IWAHPMCGADAHBK-UHFFFAOYSA-N 0 0 340.375 4.178 1 5 biogenic,in-vitro EIBFRN Brc1cc(Br)c2nc3ccccc3nc2c1 ZINC000072109883 216010305 /nfs/dbraw/zinc/01/03/05/216010305.db2.gz PAOXQESFUFUCPV-UHFFFAOYSA-N 0 0 338.002 4.308 1 5 EIBFRN O=c1ccc2nccc3c4cc(OCc5ccccc5)ccc4n1c32 ZINC000169321493 226543193 /nfs/dbraw/zinc/54/31/93/226543193.db2.gz YDCAFMNWUPZFPP-UHFFFAOYSA-N 0 0 326.355 4.018 1 5 EIBFRN CCOC(=O)c1oc2cc(-c3cccc([N+](=O)[O-])c3)cc(O)c2c1C ZINC000028380967 212616913 /nfs/dbraw/zinc/61/69/13/212616913.db2.gz NNQNMLSESZJLOK-UHFFFAOYSA-N 0 0 341.319 4.199 1 5 EIBFRN O=C(c1ccccc1)n1c2ccccc2nc1-c1ccccc1[N+](=O)[O-] ZINC000040846811 213392702 /nfs/dbraw/zinc/39/27/02/213392702.db2.gz XVRSZSDNOPDMJY-UHFFFAOYSA-N 0 0 343.342 4.300 1 5 EIBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCCC[C@H]23)cc1C(F)(F)F ZINC000095574916 218438607 /nfs/dbraw/zinc/43/86/07/218438607.db2.gz KUSUWQRZGSYMFE-GWCFXTLKSA-N 0 0 328.290 4.297 1 5 EIBFRN O=[N+]([O-])c1ccc(C2=NC(=S)N[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000103162027 219263751 /nfs/dbraw/zinc/26/37/51/219263751.db2.gz CHMIHDAUMDEORN-AWEZNQCLSA-N 0 0 345.811 4.057 1 5 EIBFRN O=c1cc(-c2ccco2)oc2cc3oc(-c4ccco4)cc(=O)c3cc12 ZINC000103176773 219266138 /nfs/dbraw/zinc/26/61/38/219266138.db2.gz LYQSLTQPACQRBS-UHFFFAOYSA-N 0 0 346.294 4.419 1 5 EIBFRN Nc1nnc2cc(-c3c(O)ccc4ccccc43)c3ccccc3c2n1 ZINC000072110863 216010856 /nfs/dbraw/zinc/01/08/56/216010856.db2.gz YFTDOWITCRADKX-UHFFFAOYSA-N 0 0 338.370 4.286 1 5 EIBFRN Cc1nn(-c2ccc(C)cc2)c(N)c1Sc1ccccc1[N+](=O)[O-] ZINC000004979968 210346491 /nfs/dbraw/zinc/34/64/91/210346491.db2.gz YRRWWPPJLYWDES-UHFFFAOYSA-N 0 0 340.408 4.131 3 5 EIBFRN CCN(c1cccc2ccccc21)c1ccc2nonc2c1[N+](=O)[O-] ZINC000003909314 210091310 /nfs/dbraw/zinc/09/13/10/210091310.db2.gz JZCJZMAMRRWFLP-UHFFFAOYSA-N 0 0 334.335 4.442 1 5 EIBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1oc3ccccc3c12 ZINC000040822497 213389585 /nfs/dbraw/zinc/38/95/85/213389585.db2.gz LJKKZFJQIHKQPL-UHFFFAOYSA-N 0 0 326.311 4.104 1 5 EIBFRN COc1cc(OC)c2cnc3c(ccc4cc5c(cc43)OCO5)c2c1 ZINC000015119299 291008403 /nfs/dbraw/zinc/00/84/03/291008403.db2.gz WIYIZYXTKKLKKT-UHFFFAOYSA-N 0 0 333.343 4.287 1 5 biogenic,in-vitro EIBFRN CNC(=O)c1cccc2c3cnccc3c(Nc3ccccc3F)nc12 ZINC000073159428 216358478 /nfs/dbraw/zinc/35/84/78/216358478.db2.gz RCBCKGFUIXSXGK-UHFFFAOYSA-N 0 0 346.365 4.025 1 5 EIBFRN NC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc21 ZINC000073221836 216366494 /nfs/dbraw/zinc/36/64/94/216366494.db2.gz LOJQISPFNMBOGL-UHFFFAOYSA-N 0 0 333.778 4.202 1 5 EIBFRN C[C@H](NC(=O)c1ccc2c(c1)[nH]c1ccccc1c2=O)c1ccccc1 ZINC000014970296 211779917 /nfs/dbraw/zinc/77/99/17/211779917.db2.gz BCOFSTGTSIOSBF-AWEZNQCLSA-N 0 0 342.398 4.172 1 5 EIBFRN Cc1c(F)c(=O)oc2c3cc([N+](=O)[O-])oc3c3c(c12)OC(C)(C)C=C3 ZINC000169342977 226547540 /nfs/dbraw/zinc/54/75/40/226547540.db2.gz QUZRAWNSPRGFNQ-UHFFFAOYSA-N 0 0 345.282 4.079 1 5 EIBFRN C=Cc1cc(OC)c2c3cc(OC)c4c(O)cccc4c3oc(=O)c2c1 ZINC000005999043 560204172 /nfs/dbraw/zinc/20/41/72/560204172.db2.gz CZOCDNQYMADMLK-UHFFFAOYSA-N 0 0 348.354 4.465 1 5 in-vitro EIBFRN CCCCCN[P@@](=O)(OCC)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072124533 216016026 /nfs/dbraw/zinc/01/60/26/216016026.db2.gz QYRKNKYSZHWRIN-JOCHJYFZSA-N 0 0 330.321 4.206 1 5 EIBFRN COc1cc(-c2oc3c4ccccc4ccc3c(=O)c2O)ccc1O ZINC000073388642 216382968 /nfs/dbraw/zinc/38/29/68/216382968.db2.gz BXHIJVUCWWLTHU-UHFFFAOYSA-N 0 0 334.327 4.033 1 5 EIBFRN CN(C)C(=O)[C@H]1CC(c2ccc3ccc4cccc5ccc2c3c45)=NO1 ZINC000084604866 217620838 /nfs/dbraw/zinc/62/08/38/217620838.db2.gz ZKADKSCDLPHUID-LJQANCHMSA-N 0 0 342.398 4.165 1 5 EIBFRN Cn1c2nc3ccccc3c-2c(NCCCO)c2cc(Cl)ccc21 ZINC000102994617 219246827 /nfs/dbraw/zinc/24/68/27/219246827.db2.gz KIOLHQDKZLJRSS-UHFFFAOYSA-N 0 0 339.826 4.279 1 5 EIBFRN O=C(Nc1nccs1)[C@@H](CC1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000049070979 213984496 /nfs/dbraw/zinc/98/44/96/213984496.db2.gz SPHMVBLDKHUISJ-HNNXBMFYSA-N 0 0 345.424 4.354 1 5 EIBFRN O=c1[nH]ccc2c3nc(-c4ccccc4)[nH]c3c3ccc(F)cc3c12 ZINC000028955731 212646239 /nfs/dbraw/zinc/64/62/39/212646239.db2.gz RKEVLNISIKYNSD-UHFFFAOYSA-N 0 0 329.334 4.364 1 5 EIBFRN COc1ccc(-c2nc3c([nH]2)c2cccnc2c2ncccc32)cc1 ZINC000073240823 216367708 /nfs/dbraw/zinc/36/77/08/216367708.db2.gz OZUGEHGDVKXQFQ-UHFFFAOYSA-N 0 0 326.359 4.335 1 5 EIBFRN O=[N+]([O-])c1cc2[nH]c(-c3ccc(Br)cc3)cc2c(O)c1 ZINC000072113155 216011625 /nfs/dbraw/zinc/01/16/25/216011625.db2.gz WAQYCHXCHAJIKW-UHFFFAOYSA-N 0 0 333.141 4.211 1 5 EIBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC2(C=Cc3ccccc32)CC1 ZINC000013728390 211623617 /nfs/dbraw/zinc/62/36/17/211623617.db2.gz XEBYQWAXGQRPJO-UHFFFAOYSA-N 0 0 349.390 4.187 1 5 EIBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1C(F)(F)F ZINC000095574918 218438849 /nfs/dbraw/zinc/43/88/49/218438849.db2.gz KUSUWQRZGSYMFE-MFKMUULPSA-N 0 0 328.290 4.297 1 5 EIBFRN O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCCCC4)cc3)C2)o1 ZINC000028961964 135742477 /nfs/dbraw/zinc/74/24/77/135742477.db2.gz YSBMULXISDQRJU-KRWDZBQOSA-N 0 0 341.367 4.044 1 5 EIBFRN COc1cc(CC[N+](C)(C)[O-])c2ccc3ccccc3c2c1OC ZINC000013374019 717107830 /nfs/dbraw/zinc/10/78/30/717107830.db2.gz HIGPYKBZLWYMDX-UHFFFAOYSA-N 0 0 325.408 4.127 1 5 EIBFRN CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000169299027 529578653 /nfs/dbraw/zinc/57/86/53/529578653.db2.gz DAJBYLUBGUBPJS-BNDYYXHWSA-N 0 0 349.386 4.295 1 5 EIBFRN O=[N+]([O-])c1ccc(Cn2ccc3nc(-c4ccccc4F)nc-3c2)cc1 ZINC000100068509 219090253 /nfs/dbraw/zinc/09/02/53/219090253.db2.gz XXHJOOXSCBNZSX-UHFFFAOYSA-N 0 0 348.337 4.146 1 5 EIBFRN O=C1CCCC2=C1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)n1nccc1N2 ZINC000100788562 219106405 /nfs/dbraw/zinc/10/64/05/219106405.db2.gz LWBSELWXKKHESG-INIZCTEOSA-N 0 0 344.758 4.116 1 5 EIBFRN O=C1CCCC2=C1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)n1nccc1N2 ZINC000100788560 219106560 /nfs/dbraw/zinc/10/65/60/219106560.db2.gz LWBSELWXKKHESG-MRXNPFEDSA-N 0 0 344.758 4.116 1 5 EIBFRN OC[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21 ZINC000003826951 210079022 /nfs/dbraw/zinc/07/90/22/210079022.db2.gz RVEUDTXJLDUWSX-QGZVFWFLSA-N 0 0 343.382 4.241 1 5 EIBFRN COc1cc2c3c(cc4ccccc4c3c1OC)N(CC1CC1)C2=O ZINC000040876835 213396379 /nfs/dbraw/zinc/39/63/79/213396379.db2.gz IUOOJKOPRAJRIP-UHFFFAOYSA-N 0 0 333.387 4.380 1 5 EIBFRN CN(c1ccc(OC(F)(F)F)cc1)c1nc(Cl)ccc1[N+](=O)[O-] ZINC000095594083 218443885 /nfs/dbraw/zinc/44/38/85/218443885.db2.gz PXNUUDRRNISQKA-UHFFFAOYSA-N 0 0 347.680 4.310 1 5 EIBFRN O=c1oc(OCC2CCCCC2)c(Cl)c2ccc([N+](=O)[O-])cc12 ZINC000040957161 213404358 /nfs/dbraw/zinc/40/43/58/213404358.db2.gz XOKCRTWLUAYWIT-UHFFFAOYSA-N 0 0 337.759 4.314 1 5 EIBFRN CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc([N+](=O)[O-])cc1 ZINC000072127513 216018348 /nfs/dbraw/zinc/01/83/48/216018348.db2.gz XFRTYNYJWIERRS-UHFFFAOYSA-N 0 0 338.363 4.214 1 5 EIBFRN O=[N+]([O-])c1ccc2nc3n(c2c1)[C@H](c1c(F)cccc1F)SC3 ZINC000013222667 518203197 /nfs/dbraw/zinc/20/31/97/518203197.db2.gz NWGWIRRSIXWBBQ-HNNXBMFYSA-N 0 0 333.319 4.016 1 5 EIBFRN O=C(Nc1ccccn1)c1sc2ccc([N+](=O)[O-])cc2c1Cl ZINC000169304574 534409194 /nfs/dbraw/zinc/40/91/94/534409194.db2.gz BDJCLJLPGINDBY-UHFFFAOYSA-N 0 0 333.756 4.110 1 5 EIBFRN O=[N+]([O-])c1ccc(C2=NC(=S)N[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000103162029 219263952 /nfs/dbraw/zinc/26/39/52/219263952.db2.gz CHMIHDAUMDEORN-CQSZACIVSA-N 0 0 345.811 4.057 1 5 EIBFRN Cc1ccc2nc(NC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1 ZINC000040379840 213294942 /nfs/dbraw/zinc/29/49/42/213294942.db2.gz QPKZYTXXQMTJMC-UHFFFAOYSA-N 0 0 328.353 4.157 1 5 EIBFRN CCOP(=O)(OCC)c1ccc2ccc3ccccc3c(=O)c2c1 ZINC000036380859 213091315 /nfs/dbraw/zinc/09/13/15/213091315.db2.gz CMSAFZCCZAPNEN-UHFFFAOYSA-N 0 0 342.331 4.245 3 5 EIBFRN O=C1c2ccc3ccccc3c2-n2c1nc1cc3ccccc3cc1c2=O ZINC000084671498 217630859 /nfs/dbraw/zinc/63/08/59/217630859.db2.gz 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O=[N+]([O-])c1ccc(C2=NC(=S)N[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000103162702 219264768 /nfs/dbraw/zinc/26/47/68/219264768.db2.gz PIMNZZOCHFRFFB-OAHLLOKOSA-N 0 0 345.811 4.057 1 5 EIBFRN CC[C@@]12CCC[N@@+]3([O-])CCc4c5ccccc5n(c4[C@H]13)[C@H](OC)C2 ZINC000299811344 717180577 /nfs/dbraw/zinc/18/05/77/717180577.db2.gz KFAHAKAGWDLBIH-RPUPUWCGSA-N 0 0 326.440 4.292 1 5 EIBFRN CCOC(=O)Nc1ccc2cc3ccc4c(c3nc2c1)COC(=O)N4 ZINC000028017156 212596737 /nfs/dbraw/zinc/59/67/37/212596737.db2.gz CYWUMTZUZOTGNM-UHFFFAOYSA-N 0 0 337.335 4.019 1 5 EIBFRN O=c1c2cccc3c(N4CCCC4)ccc(c4nc5ccccc5n41)c32 ZINC000096934439 218902372 /nfs/dbraw/zinc/90/23/72/218902372.db2.gz LRFHUDGASNNMAS-UHFFFAOYSA-N 0 0 339.398 4.192 1 5 EIBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCCCC4)cc3)C2)o1 ZINC000028961959 135742384 /nfs/dbraw/zinc/74/23/84/135742384.db2.gz YSBMULXISDQRJU-QGZVFWFLSA-N 0 0 341.367 4.044 1 5 EIBFRN O=[N+]([O-])c1cc(CSc2nc3ccccc3s2)cc([N+](=O)[O-])c1 ZINC000003596422 210062379 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CCO[P@@](=O)(NC(C)C)Oc1ccc2ccccc2c1[N+](=O)[O-] ZINC000072123378 216015658 /nfs/dbraw/zinc/01/56/58/216015658.db2.gz RRQQXUNSYMFZJI-QHCPKHFHSA-N 0 0 338.300 4.269 1 5 EIBFRN COc1ccc2[nH]c3c(cc4c(COC(C)=O)nccc4c3C)c2c1 ZINC000027549304 212563234 /nfs/dbraw/zinc/56/32/34/212563234.db2.gz RKFJAZDWMUFMEF-UHFFFAOYSA-N 0 0 334.375 4.249 1 5 EIBFRN CC[C@@]12CCC[N@+]3([O-])CCc4c5ccccc5n(c4[C@H]13)[C@H](OC)C2 ZINC000255222473 717171647 /nfs/dbraw/zinc/17/16/47/717171647.db2.gz KFAHAKAGWDLBIH-PBVWOCPUSA-N 0 0 326.440 4.292 1 5 EIBFRN Cc1ccc(OCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1 ZINC000066129025 215015385 /nfs/dbraw/zinc/01/53/85/215015385.db2.gz USQCWLFLNYTENO-UHFFFAOYSA-N 0 0 327.167 4.227 1 5 EIBFRN O=c1oc2ccccc2c2nc3cc(Br)ccc3cc12 ZINC000073199385 216363308 /nfs/dbraw/zinc/36/33/08/216363308.db2.gz KKOUKWIMIPWVCB-UHFFFAOYSA-N 0 0 326.149 4.257 1 5 EIBFRN O=c1c2ccc(OCc3ccccc3)cc2[nH]c2ccc([N+](=O)[O-])cc21 ZINC000084652064 217625532 /nfs/dbraw/zinc/62/55/32/217625532.db2.gz 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