smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000004562292 210222106 /nfs/dbraw/zinc/22/21/06/210222106.db2.gz IBEKQYHBIWDWNB-UHFFFAOYSA-N -1 3 331.353 2.730 50 5 EFBAHM O=c1[n-]c(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)nc2ccccc21 ZINC000005028302 285193561 /nfs/dbraw/zinc/19/35/61/285193561.db2.gz WWUDIXKZGGLNRJ-UHFFFAOYSA-N -1 3 335.275 2.605 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C1C2CC3CC(C2)CC1C3 ZINC000000318715 471348593 /nfs/dbraw/zinc/34/85/93/471348593.db2.gz SKAQLISSQMFFJU-UHFFFAOYSA-N -1 3 336.413 2.698 50 5 EFBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCc1ccccc1 ZINC000002512849 471410002 /nfs/dbraw/zinc/41/00/02/471410002.db2.gz YFXPMWNEZSIYDW-UHFFFAOYSA-N -1 3 340.788 2.769 50 5 EFBAHM Cc1cc([N+](=O)[O-])nn1C[C@@H](C)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000002788201 471421003 /nfs/dbraw/zinc/42/10/03/471421003.db2.gz NUJRYXHEAREONM-MRVPVSSYSA-N -1 3 338.751 2.734 50 5 EFBAHM Cc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000002788202 471421770 /nfs/dbraw/zinc/42/17/70/471421770.db2.gz NUJRYXHEAREONM-QMMMGPOBSA-N -1 3 338.751 2.734 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCCc1ccccc1 ZINC000004105261 471459712 /nfs/dbraw/zinc/45/97/12/471459712.db2.gz RGHVWNHVBIITMM-UHFFFAOYSA-N -1 3 334.397 2.896 50 5 EFBAHM COc1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1 ZINC000004551177 471468531 /nfs/dbraw/zinc/46/85/31/471468531.db2.gz DOEAAZCLPVZNKY-UHFFFAOYSA-N -1 3 331.353 2.730 50 5 EFBAHM O=C([N-]c1ccc([N+](=O)[O-])cn1)c1c(F)c(F)c(F)c(F)c1F ZINC000005394908 471503102 /nfs/dbraw/zinc/50/31/02/471503102.db2.gz TWQKPVFDSIDABV-UHFFFAOYSA-N -1 3 333.172 2.938 50 5 EFBAHM CCOC(=O)[C@@H](C)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000008476944 471689102 /nfs/dbraw/zinc/68/91/02/471689102.db2.gz XCDZWPBQYGQQHZ-SNVBAGLBSA-N -1 3 328.320 2.982 50 5 biogenic EFBAHM CCOC(=O)[C@@H](C)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000008476944 471689107 /nfs/dbraw/zinc/68/91/07/471689107.db2.gz XCDZWPBQYGQQHZ-SNVBAGLBSA-N -1 3 328.320 2.982 50 5 biogenic EFBAHM C[C@H]1CCc2noc([N-]C(=O)COc3ccc([N+](=O)[O-])cc3)c2C1 ZINC000011917216 471761024 /nfs/dbraw/zinc/76/10/24/471761024.db2.gz LJFGHKBTZTUHPE-JTQLQIEISA-N -1 3 331.328 2.725 50 5 EFBAHM COc1cccc(OC)c1C(=O)[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004611357 210231564 /nfs/dbraw/zinc/23/15/64/210231564.db2.gz UWRTZPZWGCWPHW-UHFFFAOYSA-N -1 3 347.283 2.773 50 5 EFBAHM CNC(=O)c1c(C)c(C)sc1[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000004570414 210223539 /nfs/dbraw/zinc/22/35/39/210223539.db2.gz QTEIQZQQSLLMMI-UHFFFAOYSA-N -1 3 339.398 2.947 50 5 EFBAHM Cc1cc(OC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248384 210151791 /nfs/dbraw/zinc/15/17/91/210151791.db2.gz MXULEUHRIHWNHM-UHFFFAOYSA-N -1 3 342.229 2.830 50 5 EFBAHM CCCCOc1ccc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000004248348 210150890 /nfs/dbraw/zinc/15/08/90/210150890.db2.gz CIKWDBPIALWUAM-UHFFFAOYSA-N -1 3 346.339 2.990 50 5 EFBAHM Cc1[n-]c2n[nH]c(=O)c-2c2c3cc(Br)ccc3oc(=O)c12 ZINC000020085952 258057356 /nfs/dbraw/zinc/05/73/56/258057356.db2.gz OGEUDJAQEUBSBX-UHFFFAOYSA-N -1 3 346.140 2.994 50 5 EFBAHM Cc1nc([N-]C(=O)c2ccc([N+](=O)[O-])o2)ccc1Br ZINC000004843222 471476695 /nfs/dbraw/zinc/47/66/95/471476695.db2.gz PNORTQBERIJXQH-UHFFFAOYSA-N -1 3 326.106 2.906 50 5 EFBAHM COC(=O)COc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1 ZINC000005352200 471501443 /nfs/dbraw/zinc/50/14/43/471501443.db2.gz MKDJUEBOTVEYRB-UHFFFAOYSA-N -1 3 334.711 2.857 50 5 EFBAHM COC(=O)COc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000005352200 471501447 /nfs/dbraw/zinc/50/14/47/471501447.db2.gz MKDJUEBOTVEYRB-UHFFFAOYSA-N -1 3 334.711 2.857 50 5 EFBAHM O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1[O-] ZINC000005679011 471516257 /nfs/dbraw/zinc/51/62/57/471516257.db2.gz HOWOAXDRAXKFJB-UHFFFAOYSA-N -1 3 335.747 2.796 50 5 EFBAHM COc1ccc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000004276064 210157958 /nfs/dbraw/zinc/15/79/58/210157958.db2.gz NNVWZPUGPQCEGG-UHFFFAOYSA-N -1 3 340.295 2.906 50 5 EFBAHM Cc1cc(OC(=O)c2ccc(OC(C)C)cc2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248347 210150876 /nfs/dbraw/zinc/15/08/76/210150876.db2.gz WTRLRISXFSTYAB-UHFFFAOYSA-N -1 3 332.312 2.598 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccc(Cl)c1 ZINC000004105265 210120023 /nfs/dbraw/zinc/12/00/23/210120023.db2.gz VTRMSXVBJYHDKL-UHFFFAOYSA-N -1 3 326.761 2.727 50 5 EFBAHM Cc1cccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)c1C ZINC000000113849 471324960 /nfs/dbraw/zinc/32/49/60/471324960.db2.gz GMZBMDOUZLUAMY-UHFFFAOYSA-N -1 3 339.149 2.950 50 5 EFBAHM Cc1cccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)c1C ZINC000000113849 471324963 /nfs/dbraw/zinc/32/49/63/471324963.db2.gz GMZBMDOUZLUAMY-UHFFFAOYSA-N -1 3 339.149 2.950 50 5 EFBAHM CCc1ccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)cc1 ZINC000005615700 471513645 /nfs/dbraw/zinc/51/36/45/471513645.db2.gz GJRACBRUBRWALT-UHFFFAOYSA-N -1 3 339.149 2.895 50 5 EFBAHM CCc1ccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)cc1 ZINC000005615700 471513649 /nfs/dbraw/zinc/51/36/49/471513649.db2.gz GJRACBRUBRWALT-UHFFFAOYSA-N -1 3 339.149 2.895 50 5 EFBAHM COc1cccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])c1 ZINC000004706666 210254792 /nfs/dbraw/zinc/25/47/92/210254792.db2.gz OSECBZDMGVFJFJ-UHFFFAOYSA-N -1 3 331.353 2.730 50 5 EFBAHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100455746 219099801 /nfs/dbraw/zinc/09/98/01/219099801.db2.gz PBQVGTOQMUVSRN-UHFFFAOYSA-N -1 3 332.228 2.664 50 5 EFBAHM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000100543506 219101265 /nfs/dbraw/zinc/10/12/65/219101265.db2.gz OENFXEGJDBJDHP-UHFFFAOYSA-N -1 3 332.228 2.664 50 5 EFBAHM COc1c([O-])ccc([C@@H]2Nc3sc(C)c(C)c3C(=O)N2)c1[N+](=O)[O-] ZINC000000043413 209386394 /nfs/dbraw/zinc/38/63/94/209386394.db2.gz RHUIZBBJIXEDKY-ZDUSSCGKSA-N -1 3 349.368 2.841 50 5 EFBAHM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000000359627 284449029 /nfs/dbraw/zinc/44/90/29/284449029.db2.gz AALNRUIGJWDXQO-HOTGVXAUSA-N -1 3 337.335 2.764 50 5 biogenic EFBAHM CCCn1nnc([N-]C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1 ZINC000000568955 471371491 /nfs/dbraw/zinc/37/14/91/471371491.db2.gz QYQZMYLIGITMEU-UHFFFAOYSA-N -1 3 342.315 2.504 50 5 EFBAHM COc1ccc(C(=O)[N-]c2nnc(C(F)(F)F)s2)cc1[N+](=O)[O-] ZINC000001142647 471382449 /nfs/dbraw/zinc/38/24/49/471382449.db2.gz JKCDGDLTCBHBDD-UHFFFAOYSA-N -1 3 348.262 2.726 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1c[nH]c2ccccc12 ZINC000001238612 471384070 /nfs/dbraw/zinc/38/40/70/471384070.db2.gz YLOFNUAWNFURLP-UHFFFAOYSA-N -1 3 345.380 2.597 50 5 EFBAHM [O-][n+]1c2ccccc2[n+]([O-])c2cc3[n-]c(-c4ccccc4)nc3cc21 ZINC000005318691 471498499 /nfs/dbraw/zinc/49/84/99/471498499.db2.gz ZCRKNNYAJOUOAP-UHFFFAOYSA-N -1 3 328.331 2.803 50 5 EFBAHM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000000359622 471350579 /nfs/dbraw/zinc/35/05/79/471350579.db2.gz AALNRUIGJWDXQO-CVEARBPZSA-N -1 3 337.335 2.764 50 5 biogenic EFBAHM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000000359619 471350915 /nfs/dbraw/zinc/35/09/15/471350915.db2.gz AALNRUIGJWDXQO-JKSUJKDBSA-N -1 3 337.335 2.764 50 5 biogenic EFBAHM CCOC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])s2)nc1C ZINC000004069873 471458212 /nfs/dbraw/zinc/45/82/12/471458212.db2.gz NHTZLWQNDHFHHL-UHFFFAOYSA-N -1 3 341.370 2.850 50 5 EFBAHM Cc1sc([N-]C(=O)c2ccc([N+](=O)[O-])s2)c(C(N)=O)c1C ZINC000005144872 471488388 /nfs/dbraw/zinc/48/83/88/471488388.db2.gz YJDAEOYPBGZUNG-UHFFFAOYSA-N -1 3 325.371 2.686 50 5 EFBAHM CCn1cc(C(=O)NC(=S)[N-]c2c(C)cc(C)cc2[N+](=O)[O-])cn1 ZINC000005585613 471512848 /nfs/dbraw/zinc/51/28/48/471512848.db2.gz FIEJXNVXERMXSI-UHFFFAOYSA-N -1 3 347.400 2.555 50 5 EFBAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000005863074 471522467 /nfs/dbraw/zinc/52/24/67/471522467.db2.gz XLQYNWJRBUWNPL-CYBMUJFWSA-N -1 3 348.384 2.853 50 5 EFBAHM COc1ccc(-c2nonc2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008915636 471706510 /nfs/dbraw/zinc/70/65/10/471706510.db2.gz NHVUGTHHUYLVDM-UHFFFAOYSA-N -1 3 340.295 2.906 50 5 EFBAHM C[C@@H]1CCc2noc([N-]C(=O)COc3ccccc3[N+](=O)[O-])c2C1 ZINC000011914794 471761531 /nfs/dbraw/zinc/76/15/31/471761531.db2.gz FGBQOTCPWSRXNH-SNVBAGLBSA-N -1 3 331.328 2.725 50 5 EFBAHM Cc1ccccc1NC(=O)c1n[n-]c([N+](=O)[O-])c1Br ZINC000017066563 471954349 /nfs/dbraw/zinc/95/43/49/471954349.db2.gz NCBNABWROCFMCH-UHFFFAOYSA-N -1 3 325.122 2.641 50 5 EFBAHM Cc1ccccc1NC(=O)c1[n-]nc([N+](=O)[O-])c1Br ZINC000017066563 471954352 /nfs/dbraw/zinc/95/43/52/471954352.db2.gz NCBNABWROCFMCH-UHFFFAOYSA-N -1 3 325.122 2.641 50 5 EFBAHM COc1ccccc1-c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)o1 ZINC000004275992 210158231 /nfs/dbraw/zinc/15/82/31/210158231.db2.gz FRFOPFCPEAPQIP-UHFFFAOYSA-N -1 3 340.295 2.906 50 5 EFBAHM CCOCCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1 ZINC000009426419 211082256 /nfs/dbraw/zinc/08/22/56/211082256.db2.gz HGEKXVYDDSRWGF-UHFFFAOYSA-N -1 3 336.373 2.586 50 5 EFBAHM CCOc1ccc([N-]C(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1 ZINC000004869614 210308061 /nfs/dbraw/zinc/30/80/61/210308061.db2.gz AQTIQNPHRVACPN-UHFFFAOYSA-N -1 3 346.368 2.515 50 5 EFBAHM O=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccccc2[O-])CC1 ZINC000004819315 285162740 /nfs/dbraw/zinc/16/27/40/285162740.db2.gz DPHCDYHCYOAKNJ-UHFFFAOYSA-N -1 3 343.408 2.798 50 5 EFBAHM O=c1[nH][n-]c(-c2ccccc2O)c1[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000095004882 304797211 /nfs/dbraw/zinc/79/72/11/304797211.db2.gz VGSXBRHHCXBQII-CYBMUJFWSA-N -1 3 325.324 2.897 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(Cl)cc1 ZINC000000168565 471330240 /nfs/dbraw/zinc/33/02/40/471330240.db2.gz FPCYRNMRPWBQHW-UHFFFAOYSA-N -1 3 326.761 2.727 50 5 EFBAHM CCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2[S-])cc1[N+](=O)[O-] ZINC000001786037 471398029 /nfs/dbraw/zinc/39/80/29/471398029.db2.gz QHIQXXJINLTEON-UHFFFAOYSA-N -1 3 338.345 2.744 50 5 EFBAHM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc3ccc(OC)cc3s2)n1 ZINC000002764025 471419921 /nfs/dbraw/zinc/41/99/21/471419921.db2.gz VVXAYIAFAHVFIT-UHFFFAOYSA-N -1 3 347.356 2.682 50 5 EFBAHM Cc1ccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)c(C)c1 ZINC000005641459 471515384 /nfs/dbraw/zinc/51/53/84/471515384.db2.gz NWRULDJWOGHUPT-UHFFFAOYSA-N -1 3 339.149 2.950 50 5 EFBAHM Cc1ccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)c(C)c1 ZINC000005641459 471515390 /nfs/dbraw/zinc/51/53/90/471515390.db2.gz NWRULDJWOGHUPT-UHFFFAOYSA-N -1 3 339.149 2.950 50 5 EFBAHM Cc1ccc([N-]c2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000004014424 210100169 /nfs/dbraw/zinc/10/01/69/210100169.db2.gz CJCPACKUZYMMHP-UHFFFAOYSA-N -1 3 330.300 2.962 50 5 EFBAHM CCSc1nnc([N-]C(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1 ZINC000003897786 210087819 /nfs/dbraw/zinc/08/78/19/210087819.db2.gz ZEGCQFFMVMSIJF-UHFFFAOYSA-N -1 3 340.386 2.819 50 5 EFBAHM CNc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1 ZINC000003877360 210082537 /nfs/dbraw/zinc/08/25/37/210082537.db2.gz UEXZTHUKFXWLPD-UHFFFAOYSA-N -1 3 344.253 2.506 50 5 EFBAHM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000000359616 295989121 /nfs/dbraw/zinc/98/91/21/295989121.db2.gz AALNRUIGJWDXQO-HZPDHXFCSA-N -1 3 337.335 2.764 50 5 biogenic EFBAHM Cc1ccc(OCC(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1 ZINC000004561298 544420903 /nfs/dbraw/zinc/42/09/03/544420903.db2.gz MTHLTBCNHQXGAX-UHFFFAOYSA-N -1 3 345.380 2.795 50 5 EFBAHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCC2 ZINC000002845541 209926913 /nfs/dbraw/zinc/92/69/13/209926913.db2.gz LLYIRMNTQDZPKG-UHFFFAOYSA-N -1 3 349.368 2.869 50 5 EFBAHM COc1c([O-])ccc([C@H]2Nc3sc(C)c(C)c3C(=O)N2)c1[N+](=O)[O-] ZINC000000043412 209386843 /nfs/dbraw/zinc/38/68/43/209386843.db2.gz RHUIZBBJIXEDKY-CYBMUJFWSA-N -1 3 349.368 2.841 50 5 EFBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]Cc1cccs1 ZINC000002532738 471410775 /nfs/dbraw/zinc/41/07/75/471410775.db2.gz ZJCHRVRFWPIMTH-UHFFFAOYSA-N -1 3 332.790 2.788 50 5 EFBAHM CC(=O)Oc1cc([O-])c(C(=O)CCc2ccc([N+](=O)[O-])cc2)c(O)c1 ZINC000003122416 471433045 /nfs/dbraw/zinc/43/30/45/471433045.db2.gz XIOWYXPUQNHPEP-UHFFFAOYSA-N -1 3 345.307 2.747 50 5 EFBAHM Cc1cc(OC(=O)c2c(F)cccc2Cl)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248371 210151759 /nfs/dbraw/zinc/15/17/59/210151759.db2.gz FFWAQNPCRMSKAN-UHFFFAOYSA-N -1 3 326.667 2.603 50 5 EFBAHM Cc1cc(OC(=O)Cc2cccc3ccccc32)c([N+](=O)[O-])c(=O)[n-]1 ZINC000008830355 211008683 /nfs/dbraw/zinc/00/86/83/211008683.db2.gz RXCCWRCJBSVDRF-UHFFFAOYSA-N -1 3 338.319 2.893 50 5 EFBAHM COC(=O)COc1cc(=O)c2c([O-])c3cc(Cl)ccc3oc-2c1 ZINC000005347139 471501369 /nfs/dbraw/zinc/50/13/69/471501369.db2.gz CDCNQFXWYAAPPO-UHFFFAOYSA-N -1 3 334.711 2.857 50 5 EFBAHM COC(=O)COc1cc([O-])c2c(c1)oc1ccc(Cl)cc1c2=O ZINC000005347139 471501374 /nfs/dbraw/zinc/50/13/74/471501374.db2.gz CDCNQFXWYAAPPO-UHFFFAOYSA-N -1 3 334.711 2.857 50 5 EFBAHM CCOC(=O)[C@H](C)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000008477026 471689355 /nfs/dbraw/zinc/68/93/55/471689355.db2.gz XCDZWPBQYGQQHZ-JTQLQIEISA-N -1 3 328.320 2.982 50 5 biogenic EFBAHM CCOC(=O)[C@H](C)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000008477026 471689358 /nfs/dbraw/zinc/68/93/58/471689358.db2.gz XCDZWPBQYGQQHZ-JTQLQIEISA-N -1 3 328.320 2.982 50 5 biogenic EFBAHM C[C@@H]1CCc2noc([N-]C(=O)COc3ccc([N+](=O)[O-])cc3)c2C1 ZINC000011917214 471761635 /nfs/dbraw/zinc/76/16/35/471761635.db2.gz LJFGHKBTZTUHPE-SNVBAGLBSA-N -1 3 331.328 2.725 50 5 EFBAHM O=C(Nc1ncc([N+](=O)[O-])s1)c1c[n-]c2c(F)cccc2c1=O ZINC000049549851 214017871 /nfs/dbraw/zinc/01/78/71/214017871.db2.gz NSRRYODWWKPBQN-UHFFFAOYSA-N -1 3 334.288 2.697 50 5 EFBAHM O=C(Nc1ncc([N+](=O)[O-])s1)c1cnc2c(F)cccc2c1[O-] ZINC000049549851 214017872 /nfs/dbraw/zinc/01/78/72/214017872.db2.gz NSRRYODWWKPBQN-UHFFFAOYSA-N -1 3 334.288 2.697 50 5 EFBAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCc1cccc([N+](=O)[O-])c1 ZINC000004317631 210168807 /nfs/dbraw/zinc/16/88/07/210168807.db2.gz OQIQREWPMLIFKM-UHFFFAOYSA-N -1 3 349.368 2.868 50 5 EFBAHM O=C([N-]c1nnc(-c2ccncc2)s1)c1ccccc1[N+](=O)[O-] ZINC000001053563 295980155 /nfs/dbraw/zinc/98/01/55/295980155.db2.gz GWZAUWSOUUEZBI-UHFFFAOYSA-N -1 3 327.325 2.761 50 5 EFBAHM Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100067539 274665073 /nfs/dbraw/zinc/66/50/73/274665073.db2.gz CIBSZZJJDCUEGB-UHFFFAOYSA-N -1 3 346.255 2.972 50 5 EFBAHM O=C(CF)[N-][C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000000349147 471349615 /nfs/dbraw/zinc/34/96/15/471349615.db2.gz RYGQHLWXDGKFPQ-SECBINFHSA-N -1 3 345.541 2.756 50 5 EFBAHM O=C([N-]c1nc(-c2ccc(F)cc2)cs1)c1n[nH]cc1[N+](=O)[O-] ZINC000006414044 471544117 /nfs/dbraw/zinc/54/41/17/471544117.db2.gz VRFGSTSLEZXUMR-UHFFFAOYSA-N -1 3 333.304 2.833 50 5 EFBAHM Nc1nc([N-]c2ccccc2F)nc(N2CCCCC2)c1[N+](=O)[O-] ZINC000005165009 283690819 /nfs/dbraw/zinc/69/08/19/283690819.db2.gz CFZZEDXRRGACMR-UHFFFAOYSA-N -1 3 332.339 2.840 50 5 EFBAHM O=C([N-]c1nnc(-c2cccnc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000009349920 211071530 /nfs/dbraw/zinc/07/15/30/211071530.db2.gz KBLXMCJSGCTWJN-UHFFFAOYSA-N -1 3 327.325 2.761 50 5 EFBAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000463402 278141920 /nfs/dbraw/zinc/14/19/20/278141920.db2.gz XLQYNWJRBUWNPL-ZDUSSCGKSA-N -1 3 348.384 2.853 50 5 EFBAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000005686033 278142003 /nfs/dbraw/zinc/14/20/03/278142003.db2.gz ARYVKDDMYXSLLM-ZDUSSCGKSA-N -1 3 348.384 2.853 50 5 EFBAHM O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1[O-] ZINC000096191678 473332424 /nfs/dbraw/zinc/33/24/24/473332424.db2.gz ZEUMCYLXRXCDKF-UHFFFAOYSA-N -1 3 335.747 2.796 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1cccc(Cl)c1 ZINC000000461456 471363564 /nfs/dbraw/zinc/36/35/64/471363564.db2.gz VJYYDQDTYILRFJ-UHFFFAOYSA-N -1 3 340.788 2.769 50 5 EFBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2ccccc2)ccc1Cl ZINC000005610715 471513847 /nfs/dbraw/zinc/51/38/47/471513847.db2.gz SUONRFIYLNEYMR-UHFFFAOYSA-N -1 3 326.761 2.727 50 5 EFBAHM COc1ccc(=O)c2c([O-])c3c(cc(OC)c(OC)c3OC)oc1-2 ZINC000105991268 472814562 /nfs/dbraw/zinc/81/45/62/472814562.db2.gz INPVBAKWKVYAES-UHFFFAOYSA-N -1 3 332.308 2.686 50 5 biogenic EFBAHM COc1ccc([O-])c2c(=O)c3c(cc(OC)c(OC)c3OC)oc12 ZINC000105991268 472814567 /nfs/dbraw/zinc/81/45/67/472814567.db2.gz INPVBAKWKVYAES-UHFFFAOYSA-N -1 3 332.308 2.686 50 5 biogenic EFBAHM O=c1[nH][n-]c(-c2ccccc2O)c1[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000095004883 473188141 /nfs/dbraw/zinc/18/81/41/473188141.db2.gz VGSXBRHHCXBQII-ZDUSSCGKSA-N -1 3 325.324 2.897 50 5 EFBAHM COc1ccccc1-c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)o1 ZINC000004275993 210157793 /nfs/dbraw/zinc/15/77/93/210157793.db2.gz CFWIJCSULWVACZ-UHFFFAOYSA-N -1 3 340.295 2.906 50 5 EFBAHM Cc1c(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cccc1[N+](=O)[O-] ZINC000001063501 209705571 /nfs/dbraw/zinc/70/55/71/209705571.db2.gz HJSWRUHMBYYFPA-UHFFFAOYSA-N -1 3 349.368 2.527 50 5 EFBAHM CCOCCc1nnc([N-]C(=O)c2cccc(C)c2[N+](=O)[O-])s1 ZINC000009426420 211082367 /nfs/dbraw/zinc/08/23/67/211082367.db2.gz OUIJOGMWNQWRGG-UHFFFAOYSA-N -1 3 336.373 2.586 50 5 EFBAHM CCOc1ccc([N-]C(=S)NC(=O)c2ccco2)c([N+](=O)[O-])c1 ZINC000004901714 210318050 /nfs/dbraw/zinc/31/80/50/210318050.db2.gz JOWNSVGQODIAEG-UHFFFAOYSA-N -1 3 335.341 2.713 50 5 EFBAHM Cc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c([O-])c1 ZINC000000456087 544419971 /nfs/dbraw/zinc/41/99/71/544419971.db2.gz XEKDZPZZNBARRY-UHFFFAOYSA-N -1 3 331.353 2.736 50 5 EFBAHM C[C@@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002754462 471418994 /nfs/dbraw/zinc/41/89/94/471418994.db2.gz HSPPUSZOYWFMNN-ZDUSSCGKSA-N -1 3 334.397 2.894 50 5 EFBAHM C[C@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002754463 471419387 /nfs/dbraw/zinc/41/93/87/471419387.db2.gz HSPPUSZOYWFMNN-CYBMUJFWSA-N -1 3 334.397 2.894 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCSc1ccccc1 ZINC000002979133 471430741 /nfs/dbraw/zinc/43/07/41/471430741.db2.gz FCUMALQWXSSQMS-UHFFFAOYSA-N -1 3 338.410 2.665 50 5 EFBAHM Cc1cc(OC(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248383 210151699 /nfs/dbraw/zinc/15/16/99/210151699.db2.gz KZXFFPOINQPNAO-UHFFFAOYSA-N -1 3 342.229 2.830 50 5 EFBAHM O=C(CF)[N-][C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000000349145 471349195 /nfs/dbraw/zinc/34/91/95/471349195.db2.gz RYGQHLWXDGKFPQ-VIFPVBQESA-N -1 3 345.541 2.756 50 5 EFBAHM Cc1c([N+](=O)[O-])cc([N-]C(=O)c2ccn(C(F)F)n2)cc1[N+](=O)[O-] ZINC000002795545 471422266 /nfs/dbraw/zinc/42/22/66/471422266.db2.gz WDZXBPSUALCIQA-UHFFFAOYSA-N -1 3 341.230 2.655 50 5 EFBAHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2F)cc1 ZINC000003411097 471444635 /nfs/dbraw/zinc/44/46/35/471444635.db2.gz WEYDNFGFTABICZ-UHFFFAOYSA-N -1 3 326.305 2.543 50 5 EFBAHM NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccc(Cl)cc1 ZINC000004014013 471457004 /nfs/dbraw/zinc/45/70/04/471457004.db2.gz PBJIUEZAAQHMLA-UHFFFAOYSA-N -1 3 336.691 2.999 50 5 EFBAHM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000004809227 471475543 /nfs/dbraw/zinc/47/55/43/471475543.db2.gz BTPZMPLZTQJGMY-UHFFFAOYSA-N -1 3 349.368 2.527 50 5 EFBAHM Nc1nc(N2CCCCC2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000005053868 471485663 /nfs/dbraw/zinc/48/56/63/471485663.db2.gz YJQJRFZPWZSAAW-UHFFFAOYSA-N -1 3 332.339 2.840 50 5 EFBAHM COc1ccc([N-]C(=S)NC(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000004299719 210163925 /nfs/dbraw/zinc/16/39/25/210163925.db2.gz XCMQURIPKVDKQR-UHFFFAOYSA-N -1 3 331.353 2.730 50 5 EFBAHM COC(=O)c1ccc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000096345694 218745428 /nfs/dbraw/zinc/74/54/28/218745428.db2.gz YUKKLAVEHLXENN-UHFFFAOYSA-N -1 3 345.267 2.542 50 5 EFBAHM NC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000004851931 210300201 /nfs/dbraw/zinc/30/02/01/210300201.db2.gz BDMYRCJHJPGZOF-UHFFFAOYSA-N -1 3 325.280 2.692 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1Cl ZINC000000442446 471361572 /nfs/dbraw/zinc/36/15/72/471361572.db2.gz DBSVAKVPSHETTA-UHFFFAOYSA-N -1 3 326.761 2.727 50 5 EFBAHM COc1ccc(C(=O)[N-]c2nnc(CC(C)C)s2)cc1[N+](=O)[O-] ZINC000000468722 471363078 /nfs/dbraw/zinc/36/30/78/471363078.db2.gz UYFKIXKUIYFHQN-UHFFFAOYSA-N -1 3 336.373 2.906 50 5 EFBAHM O=C([N-]c1nnc(-c2cccnc2)s1)c1ccccc1[N+](=O)[O-] ZINC000001869323 471398864 /nfs/dbraw/zinc/39/88/64/471398864.db2.gz IGJHPMOFVIYGTH-UHFFFAOYSA-N -1 3 327.325 2.761 50 5 EFBAHM O=C([N-]c1nc2cc3c(cc2s1)OCCO3)c1ccc([N+](=O)[O-])o1 ZINC000004348417 471463814 /nfs/dbraw/zinc/46/38/14/471463814.db2.gz CHWWTKZTGOUXGX-UHFFFAOYSA-N -1 3 347.308 2.821 50 5 EFBAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000005686035 275791805 /nfs/dbraw/zinc/79/18/05/275791805.db2.gz ARYVKDDMYXSLLM-CYBMUJFWSA-N -1 3 348.384 2.853 50 5 EFBAHM O=C(CSc1nnc(-c2ccco2)[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000006084449 471531164 /nfs/dbraw/zinc/53/11/64/471531164.db2.gz UZECJJMBCVKZRZ-UHFFFAOYSA-N -1 3 330.325 2.948 50 5 EFBAHM O=C(CSc1nc(-c2ccco2)n[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000006084449 471531172 /nfs/dbraw/zinc/53/11/72/471531172.db2.gz UZECJJMBCVKZRZ-UHFFFAOYSA-N -1 3 330.325 2.948 50 5 EFBAHM O=C(CSc1n[n-]c(-c2ccco2)n1)c1cccc([N+](=O)[O-])c1 ZINC000006084449 471531178 /nfs/dbraw/zinc/53/11/78/471531178.db2.gz UZECJJMBCVKZRZ-UHFFFAOYSA-N -1 3 330.325 2.948 50 5 EFBAHM C[C@H]1CCc2noc([N-]C(=O)COc3ccccc3[N+](=O)[O-])c2C1 ZINC000011914795 471761566 /nfs/dbraw/zinc/76/15/66/471761566.db2.gz FGBQOTCPWSRXNH-JTQLQIEISA-N -1 3 331.328 2.725 50 5 EFBAHM Cc1cc(OC(=O)c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248382 210150707 /nfs/dbraw/zinc/15/07/07/210150707.db2.gz ZZROMNDBNOBWTR-UHFFFAOYSA-N -1 3 342.229 2.830 50 5 EFBAHM Cc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248333 210150727 /nfs/dbraw/zinc/15/07/27/210150727.db2.gz MXTSIQBDEPEZOI-UHFFFAOYSA-N -1 3 332.356 2.713 50 5 EFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C12CC3CC(CC(C3)C1)C2 ZINC000004005826 210099050 /nfs/dbraw/zinc/09/90/50/210099050.db2.gz CTOICCNUBNYAQA-UHFFFAOYSA-N -1 3 336.413 2.842 50 5 EFBAHM O=C(Nc1ccccc1[O-])c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000000309616 471345769 /nfs/dbraw/zinc/34/57/69/471345769.db2.gz PUCQRHZQVSMUQE-UHFFFAOYSA-N -1 3 326.264 2.659 50 5 EFBAHM Cc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000000456738 471362325 /nfs/dbraw/zinc/36/23/25/471362325.db2.gz QMTJIDCTHGKTAY-UHFFFAOYSA-N -1 3 331.353 2.736 50 5 EFBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]Cc1ccccc1 ZINC000002512857 471410370 /nfs/dbraw/zinc/41/03/70/471410370.db2.gz ARHWPXMAAMPQTK-UHFFFAOYSA-N -1 3 326.761 2.727 50 5 EFBAHM NC(=O)COc1cc(=O)c2c([O-])c3c(ccc4ccccc43)oc-2c1 ZINC000006660807 471557822 /nfs/dbraw/zinc/55/78/22/471557822.db2.gz XMLJBZHMDOXWPF-UHFFFAOYSA-N -1 3 335.315 2.669 50 5 EFBAHM NC(=O)COc1cc([O-])c2c(c1)oc1ccc3ccccc3c1c2=O ZINC000006660807 471557827 /nfs/dbraw/zinc/55/78/27/471557827.db2.gz XMLJBZHMDOXWPF-UHFFFAOYSA-N -1 3 335.315 2.669 50 5 EFBAHM Cc1nn(Cc2n[n-]c(=S)n2-c2cccc(C)c2)c(C)c1[N+](=O)[O-] ZINC000013133487 471818251 /nfs/dbraw/zinc/81/82/51/471818251.db2.gz LSXPJLREELNKNA-UHFFFAOYSA-N -1 3 344.400 2.634 50 5 EFBAHM O=C([N-]c1nnc(-c2cccnc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000017251417 471959115 /nfs/dbraw/zinc/95/91/15/471959115.db2.gz BXVCFQVHMUTKRE-UHFFFAOYSA-N -1 3 327.325 2.761 50 5 EFBAHM