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)OC(=O)N1CC[C@H](COc2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084047 494958759 /nfs/dbraw/zinc/95/87/59/494958759.db2.gz MJHCNDCFLOEVIU-NSHDSACASA-N -1 3 362.386 3.107 10 5 FGBEHM CC(C)(C)OC(=O)N1CC[C@H](COc2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084047 494958765 /nfs/dbraw/zinc/95/87/65/494958765.db2.gz MJHCNDCFLOEVIU-NSHDSACASA-N -1 3 362.386 3.107 10 5 FGBEHM CC[C@@H]([N-]S(=O)(=O)c1cccc(F)c1F)c1cccc([N+](=O)[O-])c1 ZINC000175112517 496251443 /nfs/dbraw/zinc/25/14/43/496251443.db2.gz FNKCEKKLYZQYIQ-CYBMUJFWSA-N -1 3 356.350 3.303 10 5 FGBEHM O=C(NC[C@H]1CCCCN1Cc1ccccc1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000379704076 499542900 /nfs/dbraw/zinc/54/29/00/499542900.db2.gz HOSFVLDLHRKAAV-MRXNPFEDSA-N -1 3 369.421 3.085 10 5 FGBEHM O=[N+]([O-])c1c([N-]c2ccccc2C(F)(F)F)ncnc1-n1ccnc1 ZINC000040588986 205072912 /nfs/dbraw/zinc/07/29/12/205072912.db2.gz VETUGKFQKBZJLA-UHFFFAOYSA-N -1 3 350.260 3.333 10 5 FGBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)c1cccc(Cl)c1 ZINC000030495978 493893431 /nfs/dbraw/zinc/89/34/31/493893431.db2.gz IKQLPFSKFSJJJD-JTQLQIEISA-N -1 3 370.814 3.296 10 5 FGBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Nc1ccc2c(c1)OCCO2 ZINC000040628244 205074499 /nfs/dbraw/zinc/07/44/99/205074499.db2.gz PAIAGDASCRADSH-UHFFFAOYSA-N -1 3 366.337 3.038 10 5 FGBEHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C)c1ccc(Cl)cc1 ZINC000032405208 493986164 /nfs/dbraw/zinc/98/61/64/493986164.db2.gz KDMREAHADHRMOB-SNVBAGLBSA-N -1 3 370.814 3.296 10 5 FGBEHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](C)c1ccc(C)c(F)c1 ZINC000119458737 495170774 /nfs/dbraw/zinc/17/07/74/495170774.db2.gz GTVAHTKJTAFKAY-NSHDSACASA-N -1 3 368.386 3.090 10 5 FGBEHM CCOC(=O)c1ccccc1Nc1[n-]cnc(=NNC(C)(C)C)c1[N+](=O)[O-] ZINC000040659933 205075503 /nfs/dbraw/zinc/07/55/03/205075503.db2.gz SCCVBCHMVNVOQF-UHFFFAOYSA-N -1 3 374.401 3.020 10 5 FGBEHM COCCNc1ncnc([N-]c2ccccc2C(F)(F)F)c1[N+](=O)[O-] ZINC000040588805 205073425 /nfs/dbraw/zinc/07/34/25/205073425.db2.gz RGJWZAILBAFMEK-UHFFFAOYSA-N -1 3 357.292 3.206 10 5 FGBEHM COCCNc1ncnc([N-]c2cccc(Cl)c2Cl)c1[N+](=O)[O-] ZINC000040646699 205074290 /nfs/dbraw/zinc/07/42/90/205074290.db2.gz MFHRRRZUKBYVKK-UHFFFAOYSA-N -1 3 358.185 3.494 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC(Oc2nc3ccc([N+](=O)[O-])cc3[n-]2)CC1 ZINC000095083561 494958957 /nfs/dbraw/zinc/95/89/57/494958957.db2.gz IJEQYESEPBRDLC-UHFFFAOYSA-N -1 3 362.386 3.249 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC(Oc2nc3cc([N+](=O)[O-])ccc3[n-]2)CC1 ZINC000095083561 494958960 /nfs/dbraw/zinc/95/89/60/494958960.db2.gz IJEQYESEPBRDLC-UHFFFAOYSA-N -1 3 362.386 3.249 10 5 FGBEHM COc1cccc2c(=O)c(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c[n-]c12 ZINC000041056155 208280046 /nfs/dbraw/zinc/28/00/46/208280046.db2.gz WENAQMSUQMSNFL-UHFFFAOYSA-N -1 3 373.752 3.351 10 5 FGBEHM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cnc2ccc(F)cc2c1[O-] ZINC000032606288 208034681 /nfs/dbraw/zinc/03/46/81/208034681.db2.gz MWUIFEOBZSSCDT-UHFFFAOYSA-N -1 3 361.716 3.481 10 5 FGBEHM O=[N+]([O-])c1cccc(Nc2[n-]cnc(=NNc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040624477 208259888 /nfs/dbraw/zinc/25/98/88/208259888.db2.gz JUTHEIWWCMBCBB-UHFFFAOYSA-N -1 3 367.325 3.476 10 5 FGBEHM COc1ccc2[n-]cc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c2c1 ZINC000041056124 208281210 /nfs/dbraw/zinc/28/12/10/208281210.db2.gz PJIQWOBOHDJWNX-UHFFFAOYSA-N -1 3 373.752 3.351 10 5 FGBEHM CC[C@H](NC(=O)c1c[n-]c2ccccc2c1=O)c1cccc([N+](=O)[O-])c1 ZINC000175456388 496399572 /nfs/dbraw/zinc/39/95/72/496399572.db2.gz QMTZNCWDLIGICJ-INIZCTEOSA-N -1 3 351.362 3.317 10 5 FGBEHM CC(C)(C)NN=c1nc[n-]c(NCc2ccccc2Cl)c1[N+](=O)[O-] ZINC000040659929 208260460 /nfs/dbraw/zinc/26/04/60/208260460.db2.gz QCYDFIAKMJXEGW-UHFFFAOYSA-N -1 3 350.810 3.365 10 5 FGBEHM COc1cccc2c([O-])c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cnc12 ZINC000041056145 208279720 /nfs/dbraw/zinc/27/97/20/208279720.db2.gz NYRAHXRUNADYPD-UHFFFAOYSA-N -1 3 373.752 3.351 10 5 FGBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCOc3ccccc32)c(Cl)c1 ZINC000047543288 494730403 /nfs/dbraw/zinc/73/04/03/494730403.db2.gz JRCIRBGEAYGSIA-CYBMUJFWSA-N -1 3 368.798 3.050 10 5 FGBEHM Cc1ccc(C)c(S(=O)(=O)[N-][C@H]2CCOc3ccccc32)c1[N+](=O)[O-] ZINC000189806632 497250377 /nfs/dbraw/zinc/25/03/77/497250377.db2.gz MSUUSFYHRSSWSF-AWEZNQCLSA-N -1 3 362.407 3.014 10 5 FGBEHM Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCOc3ccccc32)c1C ZINC000178281632 496397539 /nfs/dbraw/zinc/39/75/39/496397539.db2.gz UCZZLSXHBBQTKK-CQSZACIVSA-N -1 3 362.407 3.014 10 5 FGBEHM O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055705 208279558 /nfs/dbraw/zinc/27/95/58/208279558.db2.gz XZLOLZXNESTYSC-UHFFFAOYSA-N -1 3 361.716 3.481 10 5 FGBEHM O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cnc2c(F)cccc2c1[O-] ZINC000041055705 208279565 /nfs/dbraw/zinc/27/95/65/208279565.db2.gz XZLOLZXNESTYSC-UHFFFAOYSA-N -1 3 361.716 3.481 10 5 FGBEHM O=[N+]([O-])c1cccc(Nc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])c1 ZINC000040628298 208261448 /nfs/dbraw/zinc/26/14/48/208261448.db2.gz DBUWUBUYBOJNMZ-UHFFFAOYSA-N -1 3 353.298 3.175 10 5 FGBEHM O=[N+]([O-])c1cccc([N-]c2ncnc(Nc3cccnc3)c2[N+](=O)[O-])c1 ZINC000040628298 208261453 /nfs/dbraw/zinc/26/14/53/208261453.db2.gz DBUWUBUYBOJNMZ-UHFFFAOYSA-N -1 3 353.298 3.175 10 5 FGBEHM O=C([O-])c1cnc(NC[C@@H]2CCCCN2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000379616951 499542038 /nfs/dbraw/zinc/54/20/38/499542038.db2.gz MPVIPOJYFUPPDA-INIZCTEOSA-N -1 3 370.409 3.155 10 5 FGBEHM O=C([O-])c1ccnc(NC[C@H]2CCCCN2Cc2ccccc2)c1[N+](=O)[O-] ZINC000379615470 499542379 /nfs/dbraw/zinc/54/23/79/499542379.db2.gz JWXXILSRZOJZLU-OAHLLOKOSA-N -1 3 370.409 3.155 10 5 FGBEHM O=C(NC[C@@H]1CCCCN1Cc1ccccc1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000379704075 499542849 /nfs/dbraw/zinc/54/28/49/499542849.db2.gz HOSFVLDLHRKAAV-INIZCTEOSA-N -1 3 369.421 3.085 10 5 FGBEHM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1ccc(Cl)s1 ZINC000066327723 494311980 /nfs/dbraw/zinc/31/19/80/494311980.db2.gz QTDYHDQIEBOGHQ-LURJTMIESA-N -1 3 352.846 3.411 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084577 494959624 /nfs/dbraw/zinc/95/96/24/494959624.db2.gz VIADOMGVPKLHGG-GFCCVEGCSA-N -1 3 362.386 3.249 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084577 494959628 /nfs/dbraw/zinc/95/96/28/494959628.db2.gz VIADOMGVPKLHGG-GFCCVEGCSA-N -1 3 362.386 3.249 10 5 FGBEHM O=C(c1cccc([N+](=O)[O-])c1)[C@H](O)Nc1cc(Cl)c2cccnc2c1[O-] ZINC000013282566 210233490 /nfs/dbraw/zinc/23/34/90/210233490.db2.gz DDDNPHDSIBPCOO-KRWDZBQOSA-N -1 3 373.752 3.115 10 5 FGBEHM COc1ccc([N+](=O)[O-])cc1-c1nc(-c2ccc(Br)o2)n[n-]1 ZINC000072237804 494145950 /nfs/dbraw/zinc/14/59/50/494145950.db2.gz LLZJTNAGCRBBJX-UHFFFAOYSA-N -1 3 365.143 3.411 10 5 FGBEHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Cl ZINC000103177757 222323050 /nfs/dbraw/zinc/32/30/50/222323050.db2.gz HOSIHVKNSYLIPA-UHFFFAOYSA-N -1 3 371.758 3.266 10 5 FGBEHM CC[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1cccc([N+](=O)[O-])c1 ZINC000090223301 494456850 /nfs/dbraw/zinc/45/68/50/494456850.db2.gz NEUBIENNPMVGHJ-AWEZNQCLSA-N -1 3 356.350 3.303 10 5 FGBEHM O=[N+]([O-])c1ccccc1OCc1nc(-c2ccc(Br)o2)n[n-]1 ZINC000072237541 494145756 /nfs/dbraw/zinc/14/57/56/494145756.db2.gz KYRJCQKNCIYQPJ-UHFFFAOYSA-N -1 3 365.143 3.314 10 5 FGBEHM O=[N+]([O-])c1ccc(CO)cc1NCc1ccc([O-])c(Br)c1 ZINC000302071545 498397229 /nfs/dbraw/zinc/39/72/29/498397229.db2.gz VYFJJHDTFYCEAR-UHFFFAOYSA-N -1 3 353.172 3.167 10 5 FGBEHM O=C([O-])c1ccnc(NC[C@@H]2CCCCN2Cc2ccccc2)c1[N+](=O)[O-] ZINC000379615468 499542285 /nfs/dbraw/zinc/54/22/85/499542285.db2.gz JWXXILSRZOJZLU-HNNXBMFYSA-N -1 3 370.409 3.155 10 5 FGBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCOc3ccccc32)c(Cl)c1 ZINC000047543291 494729660 /nfs/dbraw/zinc/72/96/60/494729660.db2.gz JRCIRBGEAYGSIA-ZDUSSCGKSA-N -1 3 368.798 3.050 10 5 FGBEHM O=C([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000003913769 493861436 /nfs/dbraw/zinc/86/14/36/493861436.db2.gz WBTXJMGYEHYOOW-UHFFFAOYSA-N -1 3 355.394 3.370 10 5 FGBEHM O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc(CNC(=O)c2ccccc2)o1 ZINC000005946483 493946701 /nfs/dbraw/zinc/94/67/01/493946701.db2.gz CAGSCCVLTHBMQX-UHFFFAOYSA-N -1 3 365.345 3.370 10 5 FGBEHM O=C([O-])c1cnc(NC[C@H]2CCCCN2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000379616952 499542207 /nfs/dbraw/zinc/54/22/07/499542207.db2.gz MPVIPOJYFUPPDA-MRXNPFEDSA-N -1 3 370.409 3.155 10 5 FGBEHM CC1(C)C[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2O1 ZINC000127693205 494982707 /nfs/dbraw/zinc/98/27/07/494982707.db2.gz RIRRARVIHWTLAU-LLVKDONJSA-N -1 3 368.436 3.237 10 5 FGBEHM Cc1ccc(C)c(S(=O)(=O)[N-][C@@H]2CCOc3ccccc32)c1[N+](=O)[O-] ZINC000189806615 497250619 /nfs/dbraw/zinc/25/06/19/497250619.db2.gz MSUUSFYHRSSWSF-CQSZACIVSA-N -1 3 362.407 3.014 10 5 FGBEHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCOc3ccccc32)cc1C ZINC000193806790 497488723 /nfs/dbraw/zinc/48/87/23/497488723.db2.gz CVCHODAVVOQFSJ-CQSZACIVSA-N -1 3 362.407 3.014 10 5 FGBEHM Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)cc1[N+](=O)[O-] ZINC000039435509 205046666 /nfs/dbraw/zinc/04/66/66/205046666.db2.gz BAHGPVCYQCDDOO-UHFFFAOYSA-N -1 3 371.758 3.266 10 5 FGBEHM CC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1cccc([N+](=O)[O-])c1 ZINC000175112732 496251705 /nfs/dbraw/zinc/25/17/05/496251705.db2.gz NEUBIENNPMVGHJ-CQSZACIVSA-N -1 3 356.350 3.303 10 5 FGBEHM CC(C)CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000004414574 204138157 /nfs/dbraw/zinc/13/81/57/204138157.db2.gz WGLVNSYMMWFEHX-HNNXBMFYSA-N -1 3 373.331 3.484 10 5 FGBEHM COC(=O)c1ccc(Oc2ncnc([N-]c3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586278 205073240 /nfs/dbraw/zinc/07/32/40/205073240.db2.gz YJJPJTQZKBWJAO-UHFFFAOYSA-N -1 3 367.321 3.102 10 5 FGBEHM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)c1ccc(F)c(F)c1 ZINC000055971032 494436318 /nfs/dbraw/zinc/43/63/18/494436318.db2.gz LKCDZEDDVQPLGD-MRVPVSSYSA-N -1 3 360.313 3.052 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000095085870 494959821 /nfs/dbraw/zinc/95/98/21/494959821.db2.gz ARIAVOFQZQWGRV-LBPRGKRZSA-N -1 3 362.386 3.249 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000095085870 494959824 /nfs/dbraw/zinc/95/98/24/494959824.db2.gz ARIAVOFQZQWGRV-LBPRGKRZSA-N -1 3 362.386 3.249 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@H](Oc2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084495 494959503 /nfs/dbraw/zinc/95/95/03/494959503.db2.gz VIADOMGVPKLHGG-LBPRGKRZSA-N -1 3 362.386 3.249 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@H](Oc2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084495 494959506 /nfs/dbraw/zinc/95/95/06/494959506.db2.gz VIADOMGVPKLHGG-LBPRGKRZSA-N -1 3 362.386 3.249 10 5 FGBEHM O=C(NC[C@H]1CCCCN1Cc1ccccc1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000063702405 494077265 /nfs/dbraw/zinc/07/72/65/494077265.db2.gz WOGGIPILETYGQH-QGZVFWFLSA-N -1 3 369.421 3.085 10 5 FGBEHM O=[N+]([O-])c1cccc([N-]c2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1 ZINC000040586391 205072731 /nfs/dbraw/zinc/07/27/31/205072731.db2.gz GWAZYRXPYCJXGE-UHFFFAOYSA-N -1 3 353.298 3.175 10 5 FGBEHM CC[C@H]([N-]S(=O)(=O)c1cccc(F)c1F)c1cccc([N+](=O)[O-])c1 ZINC000090222965 494456704 /nfs/dbraw/zinc/45/67/04/494456704.db2.gz FNKCEKKLYZQYIQ-ZDUSSCGKSA-N -1 3 356.350 3.303 10 5 FGBEHM CC1(C)C[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2O1 ZINC000127692975 494982528 /nfs/dbraw/zinc/98/25/28/494982528.db2.gz RIRRARVIHWTLAU-NSHDSACASA-N -1 3 368.436 3.237 10 5 FGBEHM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1ccc(Cl)s1 ZINC000066327724 494311875 /nfs/dbraw/zinc/31/18/75/494311875.db2.gz QTDYHDQIEBOGHQ-ZCFIWIBFSA-N -1 3 352.846 3.411 10 5 FGBEHM O=C(NC[C@@H]1CCCCN1Cc1ccccc1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000379708921 499543310 /nfs/dbraw/zinc/54/33/10/499543310.db2.gz WOGGIPILETYGQH-KRWDZBQOSA-N -1 3 369.421 3.085 10 5 FGBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)c1ccc(Cl)cc1 ZINC000030496247 493893191 /nfs/dbraw/zinc/89/31/91/493893191.db2.gz PLEOESCEWVVKNF-JTQLQIEISA-N -1 3 370.814 3.296 10 5 FGBEHM O=[N+]([O-])c1cccc(OCc2nc(-c3ccc(Br)o3)n[n-]2)c1 ZINC000072236785 494145934 /nfs/dbraw/zinc/14/59/34/494145934.db2.gz WDQJNQMAVALNCD-UHFFFAOYSA-N -1 3 365.143 3.314 10 5 FGBEHM O=[N+]([O-])c1cc(Cl)cnc1[N-]c1cnn(CCN2CCCCC2)c1 ZINC000092978338 494800441 /nfs/dbraw/zinc/80/04/41/494800441.db2.gz HBBPQYJZAFDPRC-UHFFFAOYSA-N -1 3 350.810 3.069 10 5 FGBEHM CC(C)CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000004414572 207018435 /nfs/dbraw/zinc/01/84/35/207018435.db2.gz WGLVNSYMMWFEHX-OAHLLOKOSA-N -1 3 373.331 3.484 10 5 FGBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](C)c1ccc(Cl)cc1 ZINC000030496249 493893020 /nfs/dbraw/zinc/89/30/20/493893020.db2.gz PLEOESCEWVVKNF-SNVBAGLBSA-N -1 3 370.814 3.296 10 5 FGBEHM COC(=O)c1ccccc1[N-]c1ncnc(Nc2ccncc2)c1[N+](=O)[O-] ZINC000040586370 208257170 /nfs/dbraw/zinc/25/71/70/208257170.db2.gz XTJKPDGONOCYID-UHFFFAOYSA-N -1 3 366.337 3.054 10 5 FGBEHM CC(C)(C)OC(=O)N1CC[C@@H](COc2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084048 209019718 /nfs/dbraw/zinc/01/97/18/209019718.db2.gz MJHCNDCFLOEVIU-LLVKDONJSA-N -1 3 362.386 3.107 10 5 FGBEHM CC(C)(C)OC(=O)N1CC[C@@H](COc2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084048 209019723 /nfs/dbraw/zinc/01/97/23/209019723.db2.gz MJHCNDCFLOEVIU-LLVKDONJSA-N -1 3 362.386 3.107 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@@H]1COc1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000095085869 209020286 /nfs/dbraw/zinc/02/02/86/209020286.db2.gz ARIAVOFQZQWGRV-GFCCVEGCSA-N -1 3 362.386 3.249 10 5 FGBEHM CC(C)(C)OC(=O)N1CCC[C@@H]1COc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000095085869 209020290 /nfs/dbraw/zinc/02/02/90/209020290.db2.gz ARIAVOFQZQWGRV-GFCCVEGCSA-N -1 3 362.386 3.249 10 5 FGBEHM Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H]2CCOc3ccccc32)c1C ZINC000178281645 496397234 /nfs/dbraw/zinc/39/72/34/496397234.db2.gz UCZZLSXHBBQTKK-AWEZNQCLSA-N -1 3 362.407 3.014 10 5 FGBEHM Cc1ccc([N-]C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000101669363 222280592 /nfs/dbraw/zinc/28/05/92/222280592.db2.gz NSTYDSSUCPGQGQ-UHFFFAOYSA-N -1 3 360.282 3.280 10 5 FGBEHM COc1c(F)cc(S(=O)(=O)[N-][C@@H](C)c2ccccc2C)cc1[N+](=O)[O-] ZINC000186240726 495908995 /nfs/dbraw/zinc/90/89/95/495908995.db2.gz NGLKMMRKSMZQSV-NSHDSACASA-N -1 3 368.386 3.090 10 5 FGBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)c1ccc(C)c(F)c1 ZINC000119490205 495176373 /nfs/dbraw/zinc/17/63/73/495176373.db2.gz LITPEDDAWQPRQF-NSHDSACASA-N -1 3 368.386 3.090 10 5 FGBEHM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)c1ccc(F)c(F)c1 ZINC000055971031 494436173 /nfs/dbraw/zinc/43/61/73/494436173.db2.gz LKCDZEDDVQPLGD-QMMMGPOBSA-N -1 3 360.313 3.052 10 5 FGBEHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](C)c1ccc(Cl)cc1 ZINC000032405207 493985647 /nfs/dbraw/zinc/98/56/47/493985647.db2.gz KDMREAHADHRMOB-JTQLQIEISA-N -1 3 370.814 3.296 10 5 FGBEHM O=C([O-])c1ccc([N+](=O)[O-])c(NC[C@H]2CCCCN2Cc2ccccc2)n1 ZINC000379604917 499542419 /nfs/dbraw/zinc/54/24/19/499542419.db2.gz ASQFFXPIHGDZPR-OAHLLOKOSA-N -1 3 370.409 3.155 10 5 FGBEHM COc1c(F)cc(S(=O)(=O)[N-][C@H](C)c2ccccc2C)cc1[N+](=O)[O-] ZINC000186240709 495908696 /nfs/dbraw/zinc/90/86/96/495908696.db2.gz NGLKMMRKSMZQSV-LLVKDONJSA-N -1 3 368.386 3.090 10 5 FGBEHM O=C([O-])c1ccc([N+](=O)[O-])c(NC[C@@H]2CCCCN2Cc2ccccc2)n1 ZINC000379604899 499541945 /nfs/dbraw/zinc/54/19/45/499541945.db2.gz ASQFFXPIHGDZPR-HNNXBMFYSA-N -1 3 370.409 3.155 10 5 FGBEHM COc1ccc(S(=O)(=O)[N-][C@@H](C)c2ccc(C)c(F)c2)c([N+](=O)[O-])c1 ZINC000119485481 495175916 /nfs/dbraw/zinc/17/59/16/495175916.db2.gz IULGCHCBKXUOML-NSHDSACASA-N -1 3 368.386 3.090 10 5 FGBEHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H]2CCOc3ccccc32)cc1C ZINC000060497649 493938947 /nfs/dbraw/zinc/93/89/47/493938947.db2.gz CVCHODAVVOQFSJ-AWEZNQCLSA-N -1 3 362.407 3.014 10 5 FGBEHM C[N+]1([O-])CCN(C2=Nc3ccc([O-])cc3Oc3ccc(Cl)cc32)CC1 ZINC000504815168 717183158 /nfs/dbraw/zinc/18/31/58/717183158.db2.gz RORRKCSQKYYEFG-UHFFFAOYSA-N -1 3 359.813 3.490 10 5 FGBEHM O=c1[nH]c(=S)[n-]nc1-c1ccccc1NCc1ccc([N+](=O)[O-])cc1 ZINC000001090367 219368774 /nfs/dbraw/zinc/36/87/74/219368774.db2.gz IZGNULQEMMGFEZ-UHFFFAOYSA-N -1 3 355.379 3.427 10 5 FGBEHM