smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)CSc2nnc3n2CCCN3C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001036103 194007154 /nfs/dbraw/zinc/00/71/54/194007154.db2.gz MJRGUUFOEYHTSY-UHFFFAOYSA-N 0 0 453.480 3.220 50 5 JGBARN Cn1c(=O)c2c3nc4cc(Cl)c(Cl)cc4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O ZINC000001036990 194007345 /nfs/dbraw/zinc/00/73/45/194007345.db2.gz QCJAADQAJJJPFT-UHFFFAOYSA-N 0 0 453.285 3.396 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nnc(CCc2ccccc2)s1 ZINC000001071001 194016029 /nfs/dbraw/zinc/01/60/29/194016029.db2.gz CWHSQIHBEJATDP-UHFFFAOYSA-N 0 0 451.306 3.138 50 5 JGBARN Cc1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O ZINC000001109434 194026643 /nfs/dbraw/zinc/02/66/43/194026643.db2.gz XRDLLVLICTZCFV-UHFFFAOYSA-N 0 0 458.430 3.025 50 5 JGBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cccc(C(=O)Oc2ccccc2)c1 ZINC000001125344 194035881 /nfs/dbraw/zinc/03/58/81/194035881.db2.gz DKYFYRAGHFGHHC-UHFFFAOYSA-N 0 0 460.398 3.153 50 5 JGBARN C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccccc1 ZINC000001146773 194048308 /nfs/dbraw/zinc/04/83/08/194048308.db2.gz UTVUTGQZDQLINO-KRWDZBQOSA-N 0 0 496.545 3.491 50 5 JGBARN COc1cccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccccc2)c1 ZINC000001143674 194046090 /nfs/dbraw/zinc/04/60/90/194046090.db2.gz UWZQXDPCBZVHTN-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 ZINC000001165874 194057356 /nfs/dbraw/zinc/05/73/56/194057356.db2.gz OTZIPUUEXWBQKU-MRXNPFEDSA-N 0 0 459.524 3.461 50 5 JGBARN O=C(CS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000001475748 194125495 /nfs/dbraw/zinc/12/54/95/194125495.db2.gz ILGXGMUDYSGNPE-UHFFFAOYSA-N 0 0 489.497 3.329 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000001749605 194134116 /nfs/dbraw/zinc/13/41/16/194134116.db2.gz NDOHQNCPAMAMBR-VLOXRPPESA-N 0 0 493.541 3.104 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001801538 194142677 /nfs/dbraw/zinc/14/26/77/194142677.db2.gz OZIODIWMKNRWLJ-OLROSQPISA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001834056 194148504 /nfs/dbraw/zinc/14/85/04/194148504.db2.gz FWMOHJNSERLROP-JAORQVBISA-N 0 0 463.515 3.015 50 5 JGBARN CCOCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000001884332 194152246 /nfs/dbraw/zinc/15/22/46/194152246.db2.gz HKVIUPIQSODDBZ-ZJSXRUAMSA-N 0 0 462.506 3.188 50 5 JGBARN O=C(c1ccco1)N1CCN(C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1 ZINC000002965621 194184123 /nfs/dbraw/zinc/18/41/23/194184123.db2.gz PPTPCUVSBZQVFO-UHFFFAOYSA-N 0 0 452.470 3.192 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1 ZINC000003044921 194216188 /nfs/dbraw/zinc/21/61/88/194216188.db2.gz VAUVPAMDWFKQLE-UHFFFAOYSA-N 0 0 498.473 3.487 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)CS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl ZINC000003138791 194230777 /nfs/dbraw/zinc/23/07/77/194230777.db2.gz QQXNABFYBDLPFB-UHFFFAOYSA-N 0 0 455.253 3.015 50 5 JGBARN COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)COc1ccccc1[N+](=O)[O-] ZINC000003189335 194236694 /nfs/dbraw/zinc/23/66/94/194236694.db2.gz IERCBUQNRGABBP-UHFFFAOYSA-N 0 0 461.430 3.269 50 5 JGBARN CCOC(=O)c1c2nc3ccccc3nc2n(CCOC)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000003191458 194236997 /nfs/dbraw/zinc/23/69/97/194236997.db2.gz UJTTVINTBIWXKA-UHFFFAOYSA-N 0 0 453.411 3.161 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1cccc([N+](=O)[O-])c1 ZINC000003257031 194253821 /nfs/dbraw/zinc/25/38/21/194253821.db2.gz LLHDJDIFCNZRBP-UHFFFAOYSA-N 0 0 454.460 3.113 50 5 JGBARN CCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)s1 ZINC000003431959 194322708 /nfs/dbraw/zinc/32/27/08/194322708.db2.gz JMQXYZOPODTELC-UHFFFAOYSA-N 0 0 454.497 3.388 50 5 JGBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000003531406 194335635 /nfs/dbraw/zinc/33/56/35/194335635.db2.gz GZJRRVQMERAIMI-UHFFFAOYSA-N 0 0 451.435 3.255 50 5 JGBARN O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 ZINC000004199880 194384310 /nfs/dbraw/zinc/38/43/10/194384310.db2.gz UBTHPQRFRMYEDR-OAQYLSRUSA-N 0 0 455.467 3.488 50 5 biogenic,in-vitro JGBARN COc1cc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)cc(OC)c1 ZINC000009240890 194627036 /nfs/dbraw/zinc/62/70/36/194627036.db2.gz RMZNKKPNJKRFNG-UHFFFAOYSA-N 0 0 466.479 3.448 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N/C(=O)c1cccs1 ZINC000009210545 194598491 /nfs/dbraw/zinc/59/84/91/194598491.db2.gz AZJSROGLQIWJBR-HPNDGRJYSA-N 0 0 494.573 3.444 50 5 JGBARN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009305002 194676685 /nfs/dbraw/zinc/67/66/85/194676685.db2.gz NTVQYVMFNFGYFV-UHFFFAOYSA-N 0 0 484.538 3.184 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@H](c2cccc(O)c2)OCC3(C)C)c(=O)n(C)c1=O ZINC000009348448 194706139 /nfs/dbraw/zinc/70/61/39/194706139.db2.gz QPPHIVHLSKDVQU-QFIPXVFZSA-N 0 0 476.489 3.174 50 5 JGBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)C1 ZINC000009631211 194828749 /nfs/dbraw/zinc/82/87/49/194828749.db2.gz SBMBCACGHKUYKN-HZPDHXFCSA-N 0 0 490.534 3.485 50 5 JGBARN CCN(CC)C(=O)[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000009646924 194852895 /nfs/dbraw/zinc/85/28/95/194852895.db2.gz PZXZSALUSDPWPW-NRFANRHFSA-N 0 0 461.540 3.368 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000009634422 194835995 /nfs/dbraw/zinc/83/59/95/194835995.db2.gz GYDUIGCFJAHNFH-SLMZUGIISA-N 0 0 458.518 3.402 50 5 JGBARN COc1ccc(C2=NN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H](c3ccco3)C2)cc1 ZINC000009703442 194900929 /nfs/dbraw/zinc/90/09/29/194900929.db2.gz LBZGZVLZOXCAJD-HXUWFJFHSA-N 0 0 474.429 3.170 50 5 JGBARN COC(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009906141 195017753 /nfs/dbraw/zinc/01/77/53/195017753.db2.gz DWZHQYXJCGYERA-UHFFFAOYSA-N 0 0 454.483 3.071 50 5 JGBARN O=C(Cn1nnc(-c2ccc(Br)cc2)n1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009876535 195008478 /nfs/dbraw/zinc/00/84/78/195008478.db2.gz MDMADWCZAVBCDC-UHFFFAOYSA-N 0 0 482.092 3.412 50 5 JGBARN O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009956558 195036623 /nfs/dbraw/zinc/03/66/23/195036623.db2.gz OXIVAXRVNPFLQO-UHFFFAOYSA-N 0 0 455.895 3.104 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009960654 195039180 /nfs/dbraw/zinc/03/91/80/195039180.db2.gz ZYBWFPYGQUHXSU-IBDYFIJFSA-N 0 0 476.507 3.119 50 5 JGBARN CNS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012772778 195119004 /nfs/dbraw/zinc/11/90/04/195119004.db2.gz DHEWBVUHBYFWAE-UHFFFAOYSA-N 0 0 486.472 3.377 50 5 JGBARN Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000012791501 195132434 /nfs/dbraw/zinc/13/24/34/195132434.db2.gz UYTUUKJSLCGGJW-INIZCTEOSA-N 0 0 475.523 3.262 50 5 JGBARN O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000012855956 195157575 /nfs/dbraw/zinc/15/75/75/195157575.db2.gz UUIZYGJNJSIWHY-UHFFFAOYSA-N 0 0 479.518 3.277 50 5 JGBARN COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2cccc([N+](=O)[O-])c2)n(C)c(=O)n(C)c3=O)cc1 ZINC000020890491 195236968 /nfs/dbraw/zinc/23/69/68/195236968.db2.gz KNJHYCNXGWXHOT-HSZRJFAPSA-N 0 0 490.516 3.477 50 5 JGBARN COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2ccccc2[N+](=O)[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000020890498 195236990 /nfs/dbraw/zinc/23/69/90/195236990.db2.gz CVHGDRBRLMBWDJ-HSZRJFAPSA-N 0 0 490.516 3.477 50 5 JGBARN CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1 ZINC000020893284 195237821 /nfs/dbraw/zinc/23/78/21/195237821.db2.gz VYGGQLYSDQLDSR-UHFFFAOYSA-N 0 0 466.498 3.008 50 5 JGBARN O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1cccn2c(=O)c3ccccc3nc12 ZINC000058013920 195362170 /nfs/dbraw/zinc/36/21/70/195362170.db2.gz XEPPOJFMJQQUNP-UHFFFAOYSA-N 0 0 461.953 3.053 50 5 JGBARN COc1cc(C(=O)NCc2ccc(-n3cnc4ccccc43)nc2)c([N+](=O)[O-])c(OC)c1OC ZINC000058139300 195366707 /nfs/dbraw/zinc/36/67/07/195366707.db2.gz QDTVFOHYDQFDQH-UHFFFAOYSA-N 0 0 463.450 3.285 50 5 JGBARN Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096279258 130022711 /nfs/dbraw/zinc/02/27/11/130022711.db2.gz DCOHSSHJQUIWSN-UHFFFAOYSA-N 0 0 491.913 3.074 50 5 JGBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009127934 518201709 /nfs/dbraw/zinc/20/17/09/518201709.db2.gz HCSQBFWKCCEWGM-SFHVURJKSA-N 0 0 482.898 3.011 50 5 JGBARN CC(C)(C)OC(=O)NN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002150649 518834943 /nfs/dbraw/zinc/83/49/43/518834943.db2.gz RSTAFMPVVFQLRI-SIKLNZKXSA-N 0 0 491.504 3.201 50 5 biogenic JGBARN CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1OCC ZINC000089960328 520335148 /nfs/dbraw/zinc/33/51/48/520335148.db2.gz HJVZAJAZXKPBCH-UHFFFAOYSA-N 0 0 491.566 3.237 50 5 JGBARN CCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014720152 520358779 /nfs/dbraw/zinc/35/87/79/520358779.db2.gz NRPLUGYSBUXLFD-UHFFFAOYSA-N 0 0 469.498 3.390 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000016682451 520485404 /nfs/dbraw/zinc/48/54/04/520485404.db2.gz AYRZKHMEHMOYMW-QFTJCQGQSA-N 0 0 497.529 3.087 50 5 JGBARN CCOC(=O)C1=C(COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1C ZINC000016050412 520522571 /nfs/dbraw/zinc/52/25/71/520522571.db2.gz RZYIBBZOCAKHGY-CYBMUJFWSA-N 0 0 471.491 3.421 50 5 JGBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2C ZINC000020442445 520545500 /nfs/dbraw/zinc/54/55/00/520545500.db2.gz BHXHUKDPWLYIHU-GOSISDBHSA-N 0 0 452.514 3.109 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(OC)cc2)c([N+](=O)[O-])c1 ZINC000016764488 520806917 /nfs/dbraw/zinc/80/69/17/520806917.db2.gz RLHNMUHPHHSIOO-AWEZNQCLSA-N 0 0 451.501 3.040 50 5 JGBARN CCOC(=O)CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1[N+](=O)[O-] ZINC000036188925 520811053 /nfs/dbraw/zinc/81/10/53/520811053.db2.gz GSTASXKGOKNAKD-QGZVFWFLSA-N 0 0 493.607 3.458 50 5 JGBARN CCOC(=O)[C@@H]1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)C1 ZINC000020155151 521117729 /nfs/dbraw/zinc/11/77/29/521117729.db2.gz UFFVWHSCPLOUEN-OAHLLOKOSA-N 0 0 454.458 3.208 50 5 JGBARN CCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2CC)CC1 ZINC000046007446 521122800 /nfs/dbraw/zinc/12/28/00/521122800.db2.gz KZYHACGFXZUUGX-UHFFFAOYSA-N 0 0 464.526 3.271 50 5 JGBARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009988401 521376017 /nfs/dbraw/zinc/37/60/17/521376017.db2.gz JBIIESDKANCQPK-UHFFFAOYSA-N 0 0 493.567 3.131 50 5 JGBARN COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc(OC)c1OC ZINC000012446079 522085322 /nfs/dbraw/zinc/08/53/22/522085322.db2.gz NHSHUQIHNCGYQT-UHFFFAOYSA-N 0 0 495.536 3.386 50 5 JGBARN COC[C@@H](C)OC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000002302163 522257848 /nfs/dbraw/zinc/25/78/48/522257848.db2.gz YUOYGPVQLWDDHE-GFCCVEGCSA-N 0 0 462.462 3.498 50 5 JGBARN COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000008666167 522848257 /nfs/dbraw/zinc/84/82/57/522848257.db2.gz IPMHMZACBVMMRO-UHFFFAOYSA-N 0 0 498.483 3.468 50 5 JGBARN COc1ccc(-c2csc(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000014921578 523166525 /nfs/dbraw/zinc/16/65/25/523166525.db2.gz CVBSTROOAQNCFT-UHFFFAOYSA-N 0 0 453.524 3.488 50 5 JGBARN CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000016391947 523170710 /nfs/dbraw/zinc/17/07/10/523170710.db2.gz XRVXWIKVLBOFIE-UHFFFAOYSA-N 0 0 484.538 3.435 50 5 JGBARN CCn1cc(Br)c(CN(C)C(=O)c2noc(C)c2Cn2nc(C)c([N+](=O)[O-])c2C)n1 ZINC000012413846 523310009 /nfs/dbraw/zinc/31/00/09/523310009.db2.gz PULRTXYYEYSEPA-UHFFFAOYSA-N 0 0 480.323 3.004 50 5 JGBARN COc1ccc(C(=O)N/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N2CCCCC2)cc1 ZINC000000666509 523619621 /nfs/dbraw/zinc/61/96/21/523619621.db2.gz XSFFVSSIHRNAJP-CPNJWEJPSA-N 0 0 469.494 3.404 50 5 JGBARN COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000002881624 523721462 /nfs/dbraw/zinc/72/14/62/523721462.db2.gz RMDKUJOBHMNQGE-ZDUSSCGKSA-N 0 0 455.496 3.198 50 5 JGBARN COc1ccc(Cl)cc1N(CC(=O)NC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013616167 524214597 /nfs/dbraw/zinc/21/45/97/524214597.db2.gz PZELULRSHPSKHP-UHFFFAOYSA-N 0 0 455.920 3.285 50 5 JGBARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012521692 524278184 /nfs/dbraw/zinc/27/81/84/524278184.db2.gz LJWHNNJIFOSYGH-KRWDZBQOSA-N 0 0 473.961 3.130 50 5 JGBARN COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009396702 524353911 /nfs/dbraw/zinc/35/39/11/524353911.db2.gz TYUVOGUDIDRGTH-GOSISDBHSA-N 0 0 476.507 3.065 50 5 JGBARN Cc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000021554716 524923129 /nfs/dbraw/zinc/92/31/29/524923129.db2.gz JHYNSZGKUDKUCG-IBGZPJMESA-N 0 0 462.428 3.376 50 5 JGBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1OC ZINC000016227545 525014337 /nfs/dbraw/zinc/01/43/37/525014337.db2.gz NDASHQZDJUXGCT-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN Cc1ccccc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000022823501 525240004 /nfs/dbraw/zinc/24/00/04/525240004.db2.gz VEPLRLPJCCJGCY-SFHVURJKSA-N 0 0 453.451 3.096 50 5 JGBARN Cc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)n1 ZINC000016637703 525273469 /nfs/dbraw/zinc/27/34/69/525273469.db2.gz YRNOVXVJCLRFFF-UHFFFAOYSA-N 0 0 454.922 3.390 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 ZINC000002838389 525464919 /nfs/dbraw/zinc/46/49/19/525464919.db2.gz KTHBMQYWHPYFPC-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000016713891 525465687 /nfs/dbraw/zinc/46/56/87/525465687.db2.gz IOBSCCLZUBBZDP-HKUYNNGSSA-N 0 0 457.534 3.107 50 5 JGBARN Cc1c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013304743 525882586 /nfs/dbraw/zinc/88/25/86/525882586.db2.gz YNAGPKFPRCWSBE-UHFFFAOYSA-N 0 0 494.459 3.347 50 5 JGBARN Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1-c1ccccc1[N+](=O)[O-] ZINC000016494194 526126029 /nfs/dbraw/zinc/12/60/29/526126029.db2.gz ZTYLRTLPIGYSMG-UHFFFAOYSA-N 0 0 467.913 3.061 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3CCc3ccccc3)c(=O)n2c1 ZINC000016742235 526255645 /nfs/dbraw/zinc/25/56/45/526255645.db2.gz HLFSFLQUGLXARZ-UHFFFAOYSA-N 0 0 464.529 3.005 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3Cc3cccnc3)c(=O)n2c1 ZINC000016750913 526256284 /nfs/dbraw/zinc/25/62/84/526256284.db2.gz MPXKNGYNJYQCQO-GOSISDBHSA-N 0 0 464.529 3.371 50 5 JGBARN Cc1nc(-c2cccs2)sc1C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000008884413 526616213 /nfs/dbraw/zinc/61/62/13/526616213.db2.gz AOOAUWXPKUQCBM-UHFFFAOYSA-N 0 0 478.577 3.235 50 5 JGBARN O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025423562 526700107 /nfs/dbraw/zinc/70/01/07/526700107.db2.gz FCWKUJARAIKALZ-UHFFFAOYSA-N 0 0 491.529 3.118 50 5 JGBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000008435253 526703295 /nfs/dbraw/zinc/70/32/95/526703295.db2.gz BSGJRFHHWQLWOM-UHFFFAOYSA-N 0 0 469.475 3.200 50 5 JGBARN Cc1onc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022715695 526855706 /nfs/dbraw/zinc/85/57/06/526855706.db2.gz WNLLDMVDIAXRMT-UHFFFAOYSA-N 0 0 479.324 3.401 50 5 JGBARN O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 ZINC000001178119 526910900 /nfs/dbraw/zinc/91/09/00/526910900.db2.gz UILCDJZMSMEOMS-OAQYLSRUSA-N 0 0 458.426 3.228 50 5 JGBARN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000001178449 526910922 /nfs/dbraw/zinc/91/09/22/526910922.db2.gz YKDWBVVSGBXPAH-NRFANRHFSA-N 0 0 458.426 3.228 50 5 JGBARN O=C1[C@H]2[C@H](C(=O)N1CCOCc1ccccc1)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000002999794 527118509 /nfs/dbraw/zinc/11/85/09/527118509.db2.gz SECDWXCFWWPJOH-PGAZUGQPSA-N 0 0 454.482 3.484 50 5 JGBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 ZINC000020364028 527138464 /nfs/dbraw/zinc/13/84/64/527138464.db2.gz SKOCBKWSBBOSBC-FQEVSTJZSA-N 0 0 469.881 3.232 50 5 JGBARN O=C(Nc1ccc2c(c1)OCCO2)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008662246 527287582 /nfs/dbraw/zinc/28/75/82/527287582.db2.gz IHNJASKMDVZFLF-AEFFLSMTSA-N 0 0 488.500 3.404 50 5 JGBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO ZINC000016115724 527461526 /nfs/dbraw/zinc/46/15/26/527461526.db2.gz BYOUXYOJTSLKKH-RUDMXATFSA-N 0 0 477.258 3.462 50 5 JGBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000002088193 527627339 /nfs/dbraw/zinc/62/73/39/527627339.db2.gz RYEYZQCSDVMWJP-GFULKKFKSA-N 0 0 450.451 3.291 50 5 JGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000629009 553716676 /nfs/dbraw/zinc/71/66/76/553716676.db2.gz CXORZIXYLGMBKX-KUHUBIRLSA-N 0 0 450.875 3.378 50 5 JGBARN O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000000653843 553734495 /nfs/dbraw/zinc/73/44/95/553734495.db2.gz SOQSMWBBFCZZBU-MRXNPFEDSA-N 0 0 494.199 3.023 50 5 JGBARN COc1cccc(-n2c(=O)c3ccc4c(=O)n(-c5cccc(OC)c5)c(=O)c5ccc(c2=O)c3c45)c1 ZINC000000728362 553774785 /nfs/dbraw/zinc/77/47/85/553774785.db2.gz DXHHCFVMIISBHM-UHFFFAOYSA-N 0 0 478.460 3.061 50 5 JGBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000001178008 553926970 /nfs/dbraw/zinc/92/69/70/553926970.db2.gz VCHKBQHIPSDNDS-UHFFFAOYSA-N 0 0 465.531 3.260 50 5 JGBARN O=[N+]([O-])c1ccc(OCCS(=O)(=O)c2ccccc2)c(OCCS(=O)(=O)c2ccccc2)c1 ZINC000001462222 553975881 /nfs/dbraw/zinc/97/58/81/553975881.db2.gz VAPUPBOKHHTDGL-UHFFFAOYSA-N 0 0 491.543 3.300 50 5 JGBARN O=C1CN(C[C@H](O)c2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002122438 554056535 /nfs/dbraw/zinc/05/65/35/554056535.db2.gz MIYPQWVHOVHLCA-DPZBCOQUSA-N 0 0 496.523 3.495 50 5 biogenic JGBARN COC(=O)c1c(OC)ccc(NC(=O)NC(=O)c2c(OC)c(Cl)cc([N+](=O)[O-])c2OC)c1OC ZINC000002163226 554074937 /nfs/dbraw/zinc/07/49/37/554074937.db2.gz WGACFHLXRITNDU-UHFFFAOYSA-N 0 0 497.844 3.031 50 5 JGBARN COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000002188427 554084230 /nfs/dbraw/zinc/08/42/30/554084230.db2.gz AYMMYZDHJQLGIS-UHFFFAOYSA-N 0 0 491.478 3.056 50 5 JGBARN CCOCCCNC(=O)c1c(N)n(-c2cc([N+](=O)[O-])ccc2OC)c2nc3ccccc3nc21 ZINC000002195047 554088636 /nfs/dbraw/zinc/08/86/36/554088636.db2.gz GTWJJZVRQOLQAZ-UHFFFAOYSA-N 0 0 464.482 3.229 50 5 JGBARN COC[C@H](C)OC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000002302162 554140041 /nfs/dbraw/zinc/14/00/41/554140041.db2.gz YUOYGPVQLWDDHE-LBPRGKRZSA-N 0 0 462.462 3.498 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002633032 554254499 /nfs/dbraw/zinc/25/44/99/554254499.db2.gz NXBSWUDUTAXTLN-SFHVURJKSA-N 0 0 456.480 3.141 50 5 JGBARN O=C(COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002725810 554312072 /nfs/dbraw/zinc/31/20/72/554312072.db2.gz BJWIZUOCCZIGSG-UHFFFAOYSA-N 0 0 470.869 3.480 50 5 JGBARN O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000002726478 554312612 /nfs/dbraw/zinc/31/26/12/554312612.db2.gz SBDACBPMGGROMM-UHFFFAOYSA-N 0 0 471.560 3.373 50 5 JGBARN CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000002816716 554362905 /nfs/dbraw/zinc/36/29/05/554362905.db2.gz BBBCYIDMOGOWDI-UHFFFAOYSA-N 0 0 475.951 3.203 50 5 JGBARN O=c1/c(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc([C@H]3COc4ccccc4O3)nn12 ZINC000002833664 554368734 /nfs/dbraw/zinc/36/87/34/554368734.db2.gz WLRSEVLGCSEBAZ-YBCYLVPRSA-N 0 0 474.454 3.379 50 5 JGBARN COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000002837804 554370870 /nfs/dbraw/zinc/37/08/70/554370870.db2.gz FFYZLWBDGCHKTP-UHFFFAOYSA-N 0 0 490.929 3.046 50 5 JGBARN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000002838339 554371344 /nfs/dbraw/zinc/37/13/44/554371344.db2.gz UGCPYWHTBICPRV-UHFFFAOYSA-N 0 0 468.539 3.484 50 5 JGBARN COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 ZINC000002844586 554375157 /nfs/dbraw/zinc/37/51/57/554375157.db2.gz DQFISKDLXUPZRI-UHFFFAOYSA-N 0 0 452.419 3.037 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1Cl ZINC000002861311 554387958 /nfs/dbraw/zinc/38/79/58/554387958.db2.gz MVSFKZQHRZFCNO-UHFFFAOYSA-N 0 0 453.904 3.296 50 5 JGBARN COC(=O)c1ccc(N[C@@H](NC(=O)OCCn2c(C)ncc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000006444308 554538618 /nfs/dbraw/zinc/53/86/18/554538618.db2.gz SFAWUJYELZHFNW-HNNXBMFYSA-N 0 0 494.719 3.421 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000008398726 554573744 /nfs/dbraw/zinc/57/37/44/554573744.db2.gz VNQDIOAVTDNXCZ-XKQPWAERSA-N 0 0 475.526 3.372 50 5 JGBARN CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 ZINC000008404056 554576684 /nfs/dbraw/zinc/57/66/84/554576684.db2.gz POLLIXAPEISBHW-VLECTGLKSA-N 0 0 475.501 3.135 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000008425278 554580160 /nfs/dbraw/zinc/58/01/60/554580160.db2.gz HBOWQSKLFMOLNC-UBXANZILSA-N 0 0 463.515 3.015 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008435217 554587213 /nfs/dbraw/zinc/58/72/13/554587213.db2.gz HDKLUJPESZOVSC-VOMPUTFMSA-N 0 0 483.933 3.360 50 5 JGBARN O=C(CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)OCc1ccccc1 ZINC000008738002 554639493 /nfs/dbraw/zinc/63/94/93/554639493.db2.gz DIZIAKIAFLKRJQ-PXLXIMEGSA-N 0 0 459.458 3.225 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCC1 ZINC000008741295 554643739 /nfs/dbraw/zinc/64/37/39/554643739.db2.gz CJUCGZULFDPBFM-UHFFFAOYSA-N 0 0 450.948 3.359 50 5 JGBARN CC(=O)c1ccccc1OCCOC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000008774990 554673590 /nfs/dbraw/zinc/67/35/90/554673590.db2.gz SXRBPQWYXXQCEZ-UHFFFAOYSA-N 0 0 490.534 3.129 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000008809391 554688009 /nfs/dbraw/zinc/68/80/09/554688009.db2.gz CCOIJSWJQINUQF-VOMPUTFMSA-N 0 0 483.933 3.360 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1NCCO ZINC000008817819 554700952 /nfs/dbraw/zinc/70/09/52/554700952.db2.gz CCRXWNIORWCGHP-UHFFFAOYSA-N 0 0 455.393 3.253 50 5 JGBARN O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000008881879 554776844 /nfs/dbraw/zinc/77/68/44/554776844.db2.gz ZDKUEJSWEFASHO-UHFFFAOYSA-N 0 0 490.534 3.312 50 5 JGBARN Cc1cc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000008883502 554778260 /nfs/dbraw/zinc/77/82/60/554778260.db2.gz WLQAOBQETBMGDX-SFHVURJKSA-N 0 0 474.473 3.446 50 5 JGBARN C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C1=O ZINC000008888792 554779812 /nfs/dbraw/zinc/77/98/12/554779812.db2.gz MKCHQZXEANQPRZ-SFHVURJKSA-N 0 0 481.690 3.416 50 5 JGBARN CCOC(=O)C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000008892136 554780367 /nfs/dbraw/zinc/78/03/67/554780367.db2.gz QOLIIKQQAPDKNH-OAHLLOKOSA-N 0 0 457.848 3.129 50 5 JGBARN COc1ccccc1CNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000008935248 554830035 /nfs/dbraw/zinc/83/00/35/554830035.db2.gz MIKSTOSSNIHOIC-UHFFFAOYSA-N 0 0 455.492 3.115 50 5 JGBARN O=C1C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000009069500 554886237 /nfs/dbraw/zinc/88/62/37/554886237.db2.gz IXBAPRHXVWSYRR-FPOVZHCZSA-N 0 0 457.402 3.286 50 5 JGBARN O=C(NCCCCOc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000009112195 554899656 /nfs/dbraw/zinc/89/96/56/554899656.db2.gz RVBSLUAZFHNPGF-UHFFFAOYSA-N 0 0 496.973 3.123 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1 ZINC000009121214 554914393 /nfs/dbraw/zinc/91/43/93/554914393.db2.gz UYCNCNFCXNHDFE-UHFFFAOYSA-N 0 0 492.602 3.068 50 5 JGBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC[C@@H]1CCCO1 ZINC000009141420 554935007 /nfs/dbraw/zinc/93/50/07/554935007.db2.gz WIXBGRUMGUWUDK-HNNXBMFYSA-N 0 0 488.349 3.392 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N/C(=O)c1cccc(F)c1 ZINC000009159909 554949501 /nfs/dbraw/zinc/94/95/01/554949501.db2.gz FXQNSFDMRUMULA-BYNJWEBRSA-N 0 0 492.507 3.051 50 5 JGBARN CCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@@H]1c1ccccc1 ZINC000009190198 554962235 /nfs/dbraw/zinc/96/22/35/554962235.db2.gz CVEMJILOHWSCIO-CVDCTZTESA-N 0 0 450.520 3.111 50 5 JGBARN Cc1c(Cl)cccc1-n1c(-c2ccc([N+](=O)[O-])cc2)cn2c3c(nc21)n(C)c(=O)n(C)c3=O ZINC000009308507 555082521 /nfs/dbraw/zinc/08/25/21/555082521.db2.gz YJIWXDHGNLCVCR-UHFFFAOYSA-N 0 0 464.869 3.213 50 5 JGBARN COC(=O)c1c(C)c2ccccc2nc1COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009353447 555117831 /nfs/dbraw/zinc/11/78/31/555117831.db2.gz FFOKDKVDBDLXMA-UHFFFAOYSA-N 0 0 465.462 3.432 50 5 JGBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1 ZINC000009373019 555134362 /nfs/dbraw/zinc/13/43/62/555134362.db2.gz USRZSKGLCKEYSR-HOTGVXAUSA-N 0 0 460.508 3.301 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(I)cc1 ZINC000009387880 555149637 /nfs/dbraw/zinc/14/96/37/555149637.db2.gz IZBMETZNNVGHNT-UHFFFAOYSA-N 0 0 456.192 3.004 50 5 JGBARN Cc1c(Cl)c(=O)oc2cc(OC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc12 ZINC000009390550 555151628 /nfs/dbraw/zinc/15/16/28/555151628.db2.gz DDVHJVZIRNKLHB-UHFFFAOYSA-N 0 0 456.794 3.255 50 5 JGBARN O=C(CSc1cccc[n+]1[O-])Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000009403428 555161798 /nfs/dbraw/zinc/16/17/98/555161798.db2.gz KUOBAYCAKMRTMI-UHFFFAOYSA-N 0 0 463.107 3.484 50 5 JGBARN COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000009409845 555175068 /nfs/dbraw/zinc/17/50/68/555175068.db2.gz KLDIKUPWJWZVTJ-SFHVURJKSA-N 0 0 471.861 3.180 50 5 JGBARN CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@@H]32)C1=O ZINC000009430410 555198163 /nfs/dbraw/zinc/19/81/63/555198163.db2.gz USNVOFYIDZDVOB-WVFSIPRWSA-N 0 0 462.506 3.377 50 5 JGBARN CN(c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000009491672 555269910 /nfs/dbraw/zinc/26/99/10/555269910.db2.gz LJSQWOWEZJTDAP-UHFFFAOYSA-N 0 0 497.529 3.476 50 5 JGBARN CCN(C(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009493144 555274687 /nfs/dbraw/zinc/27/46/87/555274687.db2.gz XNRRXFMOTUYBAF-MRXNPFEDSA-N 0 0 496.925 3.233 50 5 JGBARN Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(C)n1C[C@H]1CCCO1 ZINC000009510161 555299168 /nfs/dbraw/zinc/29/91/68/555299168.db2.gz SXEAEJHZHWRHIN-GOSISDBHSA-N 0 0 491.566 3.238 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000009539517 555330999 /nfs/dbraw/zinc/33/09/99/555330999.db2.gz JGAYTKMMOZNLEV-IRXDYDNUSA-N 0 0 489.550 3.365 50 5 JGBARN CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1 ZINC000009545458 555338271 /nfs/dbraw/zinc/33/82/71/555338271.db2.gz ZXVRGRAFCGWQKC-UHFFFAOYSA-N 0 0 473.482 3.002 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3cccc([N+](=O)[O-])c3)ccc2Cl)C[C@@H](C)O1 ZINC000009546025 555339961 /nfs/dbraw/zinc/33/99/61/555339961.db2.gz LQKKNDJLZJYNSY-ZIAGYGMSSA-N 0 0 468.915 3.403 50 5 JGBARN COC(=O)c1cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc([N+](=O)[O-])c1 ZINC000013145308 555341875 /nfs/dbraw/zinc/34/18/75/555341875.db2.gz PGNMZJWQFDVRDL-UHFFFAOYSA-N 0 0 470.459 3.426 50 5 JGBARN COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009637235 555344718 /nfs/dbraw/zinc/34/47/18/555344718.db2.gz NNNCAZKQLDYNTB-NRFANRHFSA-N 0 0 464.482 3.047 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 ZINC000013148172 555348538 /nfs/dbraw/zinc/34/85/38/555348538.db2.gz MJUTZUQBTRHJDF-UHFFFAOYSA-N 0 0 494.573 3.135 50 5 JGBARN CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000009642701 555355648 /nfs/dbraw/zinc/35/56/48/555355648.db2.gz MSAMSHQGZSYADN-UHFFFAOYSA-N 0 0 451.448 3.093 50 5 JGBARN Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013153242 555359672 /nfs/dbraw/zinc/35/96/72/555359672.db2.gz CEZQSFCRUOFXPY-UHFFFAOYSA-N 0 0 477.473 3.285 50 5 JGBARN Cc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(C)c1 ZINC000009646912 555360227 /nfs/dbraw/zinc/36/02/27/555360227.db2.gz UGZRFXTYDFUWGE-UHFFFAOYSA-N 0 0 461.540 3.034 50 5 JGBARN COc1ccc(NCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCCCC1 ZINC000009562992 555364859 /nfs/dbraw/zinc/36/48/59/555364859.db2.gz XWLCADXOLGRTLU-UHFFFAOYSA-N 0 0 482.946 3.482 50 5 JGBARN COc1cc(C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)c([N+](=O)[O-])cc1OC ZINC000009569552 555368037 /nfs/dbraw/zinc/36/80/37/555368037.db2.gz BQQYLSKGSPGFPT-UHFFFAOYSA-N 0 0 471.470 3.495 50 5 JGBARN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000013303044 555373680 /nfs/dbraw/zinc/37/36/80/555373680.db2.gz BDZZOBYCZZXJNK-HBUWYVDXSA-N 0 0 475.326 3.300 50 5 JGBARN CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OCC ZINC000009671079 555389357 /nfs/dbraw/zinc/38/93/57/555389357.db2.gz IIWLEWUGNZBXQD-UHFFFAOYSA-N 0 0 491.566 3.319 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1Cc1cccnc1)c2=O ZINC000013464918 555401512 /nfs/dbraw/zinc/40/15/12/555401512.db2.gz UUSMEHDVSFFTBU-GOSISDBHSA-N 0 0 464.529 3.371 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000009597169 555413743 /nfs/dbraw/zinc/41/37/43/555413743.db2.gz IGNBLXPLLOIWMP-LJQANCHMSA-N 0 0 453.451 3.096 50 5 JGBARN CN(C)c1ccc(S(=O)(=O)NCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000009713930 555441645 /nfs/dbraw/zinc/44/16/45/555441645.db2.gz YJBMETZVLISINN-UHFFFAOYSA-N 0 0 496.589 3.278 50 5 JGBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000009613533 555449513 /nfs/dbraw/zinc/44/95/13/555449513.db2.gz KFZYMGXQEQYVJI-NSHDSACASA-N 0 0 469.372 3.002 50 5 JGBARN CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009630614 555458257 /nfs/dbraw/zinc/45/82/57/555458257.db2.gz CJHZTIWMSNLBDZ-UHFFFAOYSA-N 0 0 489.506 3.012 50 5 JGBARN CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000009763849 555489402 /nfs/dbraw/zinc/48/94/02/555489402.db2.gz FZLZEGGZMNTAHQ-LBPRGKRZSA-N 0 0 452.510 3.263 50 5 JGBARN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013572106 555510655 /nfs/dbraw/zinc/51/06/55/555510655.db2.gz PBHDENQBQJEJNP-OLZOCXBDSA-N 0 0 478.983 3.486 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 ZINC000010021820 555597469 /nfs/dbraw/zinc/59/74/69/555597469.db2.gz ZXWOEPSWDAGEHQ-UHFFFAOYSA-N 0 0 473.507 3.113 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000013770518 555614601 /nfs/dbraw/zinc/61/46/01/555614601.db2.gz LFYFSRQJDXPRTP-QGZVFWFLSA-N 0 0 477.952 3.199 50 5 JGBARN O=C(COC(=O)[C@H]1CC(=O)N(c2nc(-c3ccccc3)cs2)C1)c1cccc([N+](=O)[O-])c1 ZINC000013856793 555635523 /nfs/dbraw/zinc/63/55/23/555635523.db2.gz FMODGQOFQQNDEN-INIZCTEOSA-N 0 0 451.460 3.497 50 5 JGBARN COC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000013880919 555639483 /nfs/dbraw/zinc/63/94/83/555639483.db2.gz GHLAYQCYHYKFGF-ZDLGFXPLSA-N 0 0 458.448 3.392 50 5 JGBARN O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000010186760 555640339 /nfs/dbraw/zinc/64/03/39/555640339.db2.gz PBFKAKGYCHOSNA-UHFFFAOYSA-N 0 0 451.508 3.204 50 5 JGBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1 ZINC000013893143 555641150 /nfs/dbraw/zinc/64/11/50/555641150.db2.gz VVAKMLDINXSUNF-UHFFFAOYSA-N 0 0 494.573 3.135 50 5 JGBARN Cc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000010218629 555651088 /nfs/dbraw/zinc/65/10/88/555651088.db2.gz OYPJHSRLXAQXND-UHFFFAOYSA-N 0 0 488.591 3.416 50 5 JGBARN O=C([O-])[C@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020138131 555661764 /nfs/dbraw/zinc/66/17/64/555661764.db2.gz XRNRFRJEHBUNPS-IMIIHFCZSA-N 0 0 489.459 3.250 50 5 JGBARN Cc1onc(C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000013961282 555665647 /nfs/dbraw/zinc/66/56/47/555665647.db2.gz BAAQIHUPILPGDG-UHFFFAOYSA-N 0 0 477.268 3.335 50 5 JGBARN COc1ccc2c(c1)CCCN2C(=O)COC(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-] ZINC000010275683 555670269 /nfs/dbraw/zinc/67/02/69/555670269.db2.gz UMRUVFBWCNATKD-UHFFFAOYSA-N 0 0 466.393 3.350 50 5 JGBARN O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccco1 ZINC000020152752 555670742 /nfs/dbraw/zinc/67/07/42/555670742.db2.gz CUNAXDYPJVVBLX-UHFFFAOYSA-N 0 0 476.489 3.199 50 5 JGBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000020235456 555727996 /nfs/dbraw/zinc/72/79/96/555727996.db2.gz AIBIRFRKTAXTCX-SFHVURJKSA-N 0 0 483.531 3.128 50 5 JGBARN COC(=O)c1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2c1CCCC2 ZINC000014195235 555728909 /nfs/dbraw/zinc/72/89/09/555728909.db2.gz QHPLKZTXUBFKEN-UHFFFAOYSA-N 0 0 458.540 3.082 50 5 JGBARN C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)C[C@H](C)O1 ZINC000010899189 555745689 /nfs/dbraw/zinc/74/56/89/555745689.db2.gz IYDYIDDJSUHETJ-GJZGRUSLSA-N 0 0 481.958 3.318 50 5 JGBARN O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000011617088 555791847 /nfs/dbraw/zinc/79/18/47/555791847.db2.gz ZYYDMOKOQLWLLK-UHFFFAOYSA-N 0 0 475.457 3.038 50 5 JGBARN Cn1c(=O)c2c(SCc3cccc([N+](=O)[O-])c3)nc(-c3ccc(F)cc3)nc2n(C)c1=O ZINC000011758218 555810028 /nfs/dbraw/zinc/81/00/28/555810028.db2.gz RVSYHQVABFMZSR-UHFFFAOYSA-N 0 0 453.455 3.034 50 5 JGBARN CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020602543 555843817 /nfs/dbraw/zinc/84/38/17/555843817.db2.gz HACXSQXVDATHBY-UHFFFAOYSA-N 0 0 474.539 3.262 50 5 JGBARN O=C(NCc1ccccc1)c1cccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1 ZINC000015166424 555881448 /nfs/dbraw/zinc/88/14/48/555881448.db2.gz SSFCEMWLECCLHU-UHFFFAOYSA-N 0 0 497.529 3.338 50 5 JGBARN Cc1nc(CN2CCN(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3[N+](=O)[O-])CC2)cs1 ZINC000022225773 555885623 /nfs/dbraw/zinc/88/56/23/555885623.db2.gz CONVIHWJVGCMNY-UHFFFAOYSA-N 0 0 479.628 3.103 50 5 JGBARN Cc1cccc(COC(=O)[C@@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)C)c1 ZINC000015351406 555900002 /nfs/dbraw/zinc/90/00/02/555900002.db2.gz CHXIMMFGXYTPRK-QFIPXVFZSA-N 0 0 491.566 3.104 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000012137638 555915350 /nfs/dbraw/zinc/91/53/50/555915350.db2.gz ZGYBZYRFJOCMCQ-UHFFFAOYSA-N 0 0 453.476 3.364 50 5 JGBARN COc1cc(CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc(OC)c1OC ZINC000012311550 555949892 /nfs/dbraw/zinc/94/98/92/555949892.db2.gz LDQYPDGNMUYULQ-UHFFFAOYSA-N 0 0 472.372 3.364 50 5 JGBARN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000015717912 555954492 /nfs/dbraw/zinc/95/44/92/555954492.db2.gz SGSILCRKELITRU-UHFFFAOYSA-N 0 0 458.540 3.038 50 5 JGBARN O=C(Cc1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000022917341 555970981 /nfs/dbraw/zinc/97/09/81/555970981.db2.gz PKNKQUPYXIUVFH-UHFFFAOYSA-N 0 0 451.401 3.276 50 5 JGBARN CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000012539506 556012751 /nfs/dbraw/zinc/01/27/51/556012751.db2.gz CVJQWWOJESCTBB-UHFFFAOYSA-N 0 0 486.594 3.465 50 5 JGBARN CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)N(C)Cc1ccc(Cl)s1 ZINC000023223099 556032133 /nfs/dbraw/zinc/03/21/33/556032133.db2.gz VGGDKNYAOGQDNT-INIZCTEOSA-N 0 0 499.998 3.363 50 5 JGBARN CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(CC)CC)cc1S(=O)(=O)N(C)C ZINC000012557439 556045547 /nfs/dbraw/zinc/04/55/47/556045547.db2.gz HYVGNMZAPMCNDQ-UHFFFAOYSA-N 0 0 464.544 3.342 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000015881686 556053848 /nfs/dbraw/zinc/05/38/48/556053848.db2.gz ISZGXIYRWODWBB-NRFANRHFSA-N 0 0 474.514 3.169 50 5 JGBARN Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)c(C)c1 ZINC000015882631 556057469 /nfs/dbraw/zinc/05/74/69/556057469.db2.gz BNYYXWJSDIFIHX-UHFFFAOYSA-N 0 0 473.551 3.173 50 5 JGBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2[N+](=O)[O-])C1 ZINC000012591798 556087624 /nfs/dbraw/zinc/08/76/24/556087624.db2.gz GVVZGWDNHIWMOW-GASCZTMLSA-N 0 0 467.478 3.448 50 5 JGBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000012785165 556112244 /nfs/dbraw/zinc/11/22/44/556112244.db2.gz HFLHEMPLZMLFIQ-ZDUSSCGKSA-N 0 0 477.447 3.487 50 5 JGBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NCc3cccnc3-n3cccn3)c([N+](=O)[O-])c2)C1 ZINC000024660907 556144636 /nfs/dbraw/zinc/14/46/36/556144636.db2.gz ZPKADZPYMWIJCL-INIZCTEOSA-N 0 0 456.528 3.208 50 5 JGBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000012936160 556151153 /nfs/dbraw/zinc/15/11/53/556151153.db2.gz AJLJSNRCDAXEQW-UHFFFAOYSA-N 0 0 450.325 3.110 50 5 JGBARN Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc12 ZINC000012972257 556163727 /nfs/dbraw/zinc/16/37/27/556163727.db2.gz LQXIRIPSDJUGJA-UHFFFAOYSA-N 0 0 491.595 3.117 50 5 JGBARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025022933 556172640 /nfs/dbraw/zinc/17/26/40/556172640.db2.gz KAKWJAYPMJLLNK-UHFFFAOYSA-N 0 0 497.939 3.307 50 5 JGBARN O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000025040340 556172944 /nfs/dbraw/zinc/17/29/44/556172944.db2.gz QXUFWMXYNJHWNC-UHFFFAOYSA-N 0 0 494.776 3.219 50 5 JGBARN O=C(OCc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000025112456 556180056 /nfs/dbraw/zinc/18/00/56/556180056.db2.gz HQQPBVPDRUDICA-UHFFFAOYSA-N 0 0 475.306 3.280 50 5 JGBARN Cc1nn(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 ZINC000017121438 556219600 /nfs/dbraw/zinc/21/96/00/556219600.db2.gz IMGCSEIPFABXGG-UHFFFAOYSA-N 0 0 454.508 3.152 50 5 JGBARN O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000013028785 556223122 /nfs/dbraw/zinc/22/31/22/556223122.db2.gz SSUBBWYMPBYLSZ-UHFFFAOYSA-N 0 0 491.913 3.338 50 5 JGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccccc1 ZINC000013029645 556224205 /nfs/dbraw/zinc/22/42/05/556224205.db2.gz HLIQEUBGMNJEKO-RMLRFSFXSA-N 0 0 488.544 3.302 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000017296808 556251764 /nfs/dbraw/zinc/25/17/64/556251764.db2.gz GITZCWSESIQZSR-BUPOXGDASA-N 0 0 481.555 3.433 50 5 JGBARN C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1 ZINC000026628313 556258076 /nfs/dbraw/zinc/25/80/76/556258076.db2.gz VVQAPTLYBKLSHU-QGZVFWFLSA-N 0 0 465.510 3.314 50 5 JGBARN Cc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5ccccc5[N+](=O)[O-])o4)sc3nc2=O)cc1 ZINC000026779472 556261751 /nfs/dbraw/zinc/26/17/51/556261751.db2.gz BQKOHPAFMAQZRZ-FYJGNVAPSA-N 0 0 472.482 3.126 50 5 JGBARN COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000017988943 556274708 /nfs/dbraw/zinc/27/47/08/556274708.db2.gz PNJBJLPWFNICHF-WOJBJXKFSA-N 0 0 465.462 3.019 50 5 JGBARN COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018045383 556279870 /nfs/dbraw/zinc/27/98/70/556279870.db2.gz HRZYQCWAWVJHII-VSKRKVRLSA-N 0 0 473.441 3.433 50 5 JGBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1 ZINC000027527423 556287684 /nfs/dbraw/zinc/28/76/84/556287684.db2.gz WYIKADAHXBUDPV-UHFFFAOYSA-N 0 0 471.517 3.075 50 5 JGBARN CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000018128732 556291795 /nfs/dbraw/zinc/29/17/95/556291795.db2.gz FLFDWEIYVNJOOG-GASCZTMLSA-N 0 0 463.512 3.044 50 5 JGBARN C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013096987 556292335 /nfs/dbraw/zinc/29/23/35/556292335.db2.gz WYYWCABQBBRHRH-JTQLQIEISA-N 0 0 450.427 3.288 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1[N+](=O)[O-] ZINC000013117760 556329148 /nfs/dbraw/zinc/32/91/48/556329148.db2.gz GOFIEQZNWWROLZ-UHFFFAOYSA-N 0 0 453.480 3.159 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc(Cl)c2c(c1)OCCO2 ZINC000013120440 556332796 /nfs/dbraw/zinc/33/27/96/556332796.db2.gz LIDIOKZGWIULKA-UHFFFAOYSA-N 0 0 454.888 3.383 50 5 JGBARN CCOc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000028436061 556333337 /nfs/dbraw/zinc/33/33/37/556333337.db2.gz BOIGQTNKGWDVNI-GOSISDBHSA-N 0 0 463.512 3.184 50 5 JGBARN Cc1nn(Cc2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)c(C)c1[N+](=O)[O-] ZINC000029716424 556356072 /nfs/dbraw/zinc/35/60/72/556356072.db2.gz CANZRHKDQWPTCW-UHFFFAOYSA-N 0 0 463.538 3.219 50 5 JGBARN CCOC(=O)c1c(-c2ccccc2)nc2c(c(=O)n(C)c(=O)n2C)c1-c1cccc([N+](=O)[O-])c1 ZINC000032655014 556466254 /nfs/dbraw/zinc/46/62/54/556466254.db2.gz YLJYSFSYIXXEPV-UHFFFAOYSA-N 0 0 460.446 3.051 50 5 JGBARN CS(=O)(=O)c1ccc(N2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C2)c([N+](=O)[O-])c1 ZINC000032841288 556507848 /nfs/dbraw/zinc/50/78/48/556507848.db2.gz YNACDTVGVNQJIJ-GFCCVEGCSA-N 0 0 469.445 3.444 50 5 JGBARN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCCO3)CC1 ZINC000032895459 556525336 /nfs/dbraw/zinc/52/53/36/556525336.db2.gz KSVZWPZIJVXVDI-UHFFFAOYSA-N 0 0 467.931 3.229 50 5 JGBARN CCCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C ZINC000008682557 562951519 /nfs/dbraw/zinc/95/15/19/562951519.db2.gz XDFXIPPYXANAOL-UHFFFAOYSA-N 0 0 452.489 3.242 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2[N+](=O)[O-])c1 ZINC000008692928 562954418 /nfs/dbraw/zinc/95/44/18/562954418.db2.gz XRBVHISOKYLYFV-UHFFFAOYSA-N 0 0 471.919 3.305 50 5 JGBARN CCOc1ccccc1[C@H]1OCCn2c(-c3ccc(C)c([N+](=O)[O-])c3)c3c(c21)n(C)c(=O)n(C)c3=O ZINC000064787643 569627982 /nfs/dbraw/zinc/62/79/82/569627982.db2.gz YJPYJZCRPKEFEI-XMMPIXPASA-N 0 0 490.516 3.441 50 5 JGBARN Cc1ccc([C@@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)cc1 ZINC000064787603 569628006 /nfs/dbraw/zinc/62/80/06/569628006.db2.gz FTMLJDWMEASGLT-QHCPKHFHSA-N 0 0 460.490 3.350 50 5 JGBARN C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000034857968 569667497 /nfs/dbraw/zinc/66/74/97/569667497.db2.gz AFEZCONRBHTCHX-QGZVFWFLSA-N 0 0 468.535 3.082 50 5 JGBARN Cc1nn(-c2ccccc2)c(C)c1Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000035292590 569679688 /nfs/dbraw/zinc/67/96/88/569679688.db2.gz ZCNVYYDCHOQINB-UHFFFAOYSA-N 0 0 470.555 3.077 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1cccc(I)c1 ZINC000089779437 569719850 /nfs/dbraw/zinc/71/98/50/569719850.db2.gz JOSMIUQLOWUPBZ-UHFFFAOYSA-N 0 0 490.275 3.013 50 5 JGBARN O=C(NN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc(Br)cc1 ZINC000095470907 569723339 /nfs/dbraw/zinc/72/33/39/569723339.db2.gz YFPKQCMQBXSEQE-UHFFFAOYSA-N 0 0 485.206 3.360 50 5 JGBARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945862 569733046 /nfs/dbraw/zinc/73/30/46/569733046.db2.gz WRUCQQROXQMNNW-NRFANRHFSA-N 0 0 483.481 3.066 50 5 JGBARN CCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945953 569733189 /nfs/dbraw/zinc/73/31/89/569733189.db2.gz OGHLZSJPJMDJDO-SFHVURJKSA-N 0 0 459.528 3.012 50 5 JGBARN CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945958 569733199 /nfs/dbraw/zinc/73/31/99/569733199.db2.gz OLQZNVNPRPQAIT-LJQANCHMSA-N 0 0 473.555 3.402 50 5 JGBARN CC[C@@H](C)NC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000096203565 569737531 /nfs/dbraw/zinc/73/75/31/569737531.db2.gz LQZQIPVNRQDHCB-CQSZACIVSA-N 0 0 479.559 3.225 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1CCCn1ccnc1)c2=O ZINC000100445206 569761360 /nfs/dbraw/zinc/76/13/60/569761360.db2.gz DAVVTPNCNRGHGY-IBGZPJMESA-N 0 0 481.560 3.215 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1Cc1ccccc1)c2=O ZINC000100631401 569765802 /nfs/dbraw/zinc/76/58/02/569765802.db2.gz KHMISPNDKUSAMZ-UHFFFAOYSA-N 0 0 456.527 3.318 50 5 JGBARN C[C@@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2cccnc2)c1=N)c1ccccc1 ZINC000100677843 569766811 /nfs/dbraw/zinc/76/68/11/569766811.db2.gz FULJQVPWAOTGOR-QGZVFWFLSA-N 0 0 450.502 3.063 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccccc3)c2=N)cc1 ZINC000100754963 569768976 /nfs/dbraw/zinc/76/89/76/569768976.db2.gz PJJGRXZQFZSNKC-UHFFFAOYSA-N 0 0 493.567 3.352 50 5 biogenic JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036543706 569776388 /nfs/dbraw/zinc/77/63/88/569776388.db2.gz NQCFJWSGJWKHTC-QRJOEMBSSA-N 0 0 458.474 3.374 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cn(C)c2c1[nH]c(=O)n(-c1ccc(Cl)cc1)c2=O ZINC000100977114 569778523 /nfs/dbraw/zinc/77/85/23/569778523.db2.gz DZNBYVLGEPTGOJ-UHFFFAOYSA-N 0 0 453.842 3.140 50 5 JGBARN C[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000036640305 569779659 /nfs/dbraw/zinc/77/96/59/569779659.db2.gz VXYJWIPMSGUCRX-SSDOTTSWSA-N 0 0 459.435 3.162 50 5 JGBARN COc1ccc(Cn2c(=N)c(C(=O)NCc3ccc(C)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101036313 569780294 /nfs/dbraw/zinc/78/02/94/569780294.db2.gz JDLYRNWAKHNBJY-UHFFFAOYSA-N 0 0 479.540 3.424 50 5 JGBARN CC(C)Cn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1ccccn1c2=O ZINC000101042035 569780479 /nfs/dbraw/zinc/78/04/79/569780479.db2.gz ACHYRMNBXMWDAD-UHFFFAOYSA-N 0 0 487.379 3.380 50 5 JGBARN CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000036732893 569780576 /nfs/dbraw/zinc/78/05/76/569780576.db2.gz WFCQZBVQHPPJAR-HNNXBMFYSA-N 0 0 496.417 3.038 50 5 JGBARN N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000101104484 569782981 /nfs/dbraw/zinc/78/29/81/569782981.db2.gz GIZIQJUGFFSSIM-UHFFFAOYSA-N 0 0 470.920 3.155 50 5 JGBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3CCCOC(C)C)c(=O)n2c1 ZINC000101139675 569784307 /nfs/dbraw/zinc/78/43/07/569784307.db2.gz HFMVEFSVFHHULM-UHFFFAOYSA-N 0 0 466.563 3.085 50 5 JGBARN N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000101150805 569784736 /nfs/dbraw/zinc/78/47/36/569784736.db2.gz ICZIMPKGEXHIPI-UHFFFAOYSA-N 0 0 467.504 3.440 50 5 JGBARN CC[C@@H](C)N(C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCO1)C(=O)c1ccccc1OC ZINC000037609402 569799227 /nfs/dbraw/zinc/79/92/27/569799227.db2.gz FKPMDSVOJDHQNO-XLIONFOSSA-N 0 0 455.511 3.385 50 5 JGBARN NC(=O)c1ccc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000039536324 569810143 /nfs/dbraw/zinc/81/01/43/569810143.db2.gz QIRJLGJMFUIWNQ-UHFFFAOYSA-N 0 0 464.503 3.355 50 5 JGBARN COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102709150 569816757 /nfs/dbraw/zinc/81/67/57/569816757.db2.gz HRZYQCWAWVJHII-YPAWHYETSA-N 0 0 473.441 3.433 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102746310 569820036 /nfs/dbraw/zinc/82/00/36/569820036.db2.gz PFGRXSHIOMYDAJ-XLIONFOSSA-N 0 0 472.523 3.028 50 5 JGBARN Cc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000103910282 569838937 /nfs/dbraw/zinc/83/89/37/569838937.db2.gz XXJOVAWFIBMSMW-VGSWGCGISA-N 0 0 492.598 3.402 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1cccc([N+](=O)[O-])c1 ZINC000104268191 569844424 /nfs/dbraw/zinc/84/44/24/569844424.db2.gz HNURFCJIJZLLPY-AFXVXQJMSA-N 0 0 466.453 3.356 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000104798109 569846372 /nfs/dbraw/zinc/84/63/72/569846372.db2.gz XVEUGMHPKXZMCM-NEWSRXKRSA-N 0 0 454.527 3.135 50 5 JGBARN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104916085 569846852 /nfs/dbraw/zinc/84/68/52/569846852.db2.gz MXLZVDKXBUZEPS-AZGAKELHSA-N 0 0 471.561 3.212 50 5 JGBARN O=C(NCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000104920730 569847366 /nfs/dbraw/zinc/84/73/66/569847366.db2.gz TUHBSKABSWMQLO-HYBUGGRVSA-N 0 0 461.497 3.313 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@H]23)C1O ZINC000217578962 569880333 /nfs/dbraw/zinc/88/03/33/569880333.db2.gz PVYHLQMIDHACIG-TTYHFUOFSA-N 0 0 469.881 3.092 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000229614915 570040734 /nfs/dbraw/zinc/04/07/34/570040734.db2.gz HTTAJJBTILUYAS-KIHHCIJBSA-N 0 0 496.479 3.365 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@H]23)C1O ZINC000245329477 570066340 /nfs/dbraw/zinc/06/63/40/570066340.db2.gz ZKVONUSPGCQWCG-BTHPGYMESA-N 0 0 469.881 3.092 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@@H]23)C1O ZINC000248126023 570074861 /nfs/dbraw/zinc/07/48/61/570074861.db2.gz HTCZVYAVWCEEIZ-KEIZBESESA-N 0 0 485.452 3.469 50 5 JGBARN CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 ZINC000248196037 570076080 /nfs/dbraw/zinc/07/60/80/570076080.db2.gz POLLIXAPEISBHW-VSCPTIONSA-N 0 0 475.501 3.135 50 5 JGBARN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)[C@H]([N+](=O)[O-])[C@@H](c2ccc(OC)cc2)N1C(C)=O ZINC000252636126 570090021 /nfs/dbraw/zinc/09/00/21/570090021.db2.gz XETHGUMYBJUTHB-LWSSLDFYSA-N 0 0 465.506 3.451 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1ccccc1Cl ZINC000252677586 570093900 /nfs/dbraw/zinc/09/39/00/570093900.db2.gz ZFLVJQNHCAULPE-UHFFFAOYSA-N 0 0 494.935 3.175 50 5 JGBARN C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 ZINC000001005625 194001967 /nfs/dbraw/zinc/00/19/67/194001967.db2.gz VRWLIXFCBXMBLR-CPCISQLKSA-N 0 0 450.324 3.390 50 5 JGBARN Cc1cc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)ccc1Br ZINC000001076685 194018546 /nfs/dbraw/zinc/01/85/46/194018546.db2.gz CTQWJCDQZPXCMU-UHFFFAOYSA-N 0 0 456.318 3.379 50 5 JGBARN CCOc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1[N+](=O)[O-] ZINC000001109992 194027004 /nfs/dbraw/zinc/02/70/04/194027004.db2.gz IJBPGISMSBTNFH-UHFFFAOYSA-N 0 0 486.291 3.428 50 5 JGBARN COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 ZINC000001118798 194031886 /nfs/dbraw/zinc/03/18/86/194031886.db2.gz DISGUWPVSPEZNJ-UHFFFAOYSA-N 0 0 452.463 3.359 50 5 JGBARN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001155405 194052487 /nfs/dbraw/zinc/05/24/87/194052487.db2.gz LXYOOJBBSYLWAI-NRFANRHFSA-N 0 0 463.450 3.257 50 5 JGBARN COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001187770 194065040 /nfs/dbraw/zinc/06/50/40/194065040.db2.gz KCCGBMCRXUGYDN-UHFFFAOYSA-N 0 0 495.488 3.488 50 5 JGBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1C[C@H]1CCCO1 ZINC000002256531 194158978 /nfs/dbraw/zinc/15/89/78/194158978.db2.gz KEGPBQFFDMNGBD-MRXNPFEDSA-N 0 0 455.474 3.234 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccccc1F ZINC000002957196 194180346 /nfs/dbraw/zinc/18/03/46/194180346.db2.gz FMFNZMOXQQSOTK-UHFFFAOYSA-N 0 0 482.493 3.320 50 5 JGBARN O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000003017526 194207644 /nfs/dbraw/zinc/20/76/44/194207644.db2.gz QDXGUEAORKHSFK-UHFFFAOYSA-N 0 0 486.937 3.438 50 5 JGBARN O=C(NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O)c1cccc([N+](=O)[O-])c1 ZINC000003044986 194216359 /nfs/dbraw/zinc/21/63/59/194216359.db2.gz BKGUIQSVABWQQO-UHFFFAOYSA-N 0 0 485.206 3.360 50 5 JGBARN O=C(COC(=O)c1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000003271115 194258064 /nfs/dbraw/zinc/25/80/64/194258064.db2.gz PKSPAXHGAUFAAW-UHFFFAOYSA-N 0 0 481.895 3.333 50 5 JGBARN CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)C ZINC000003309588 194276267 /nfs/dbraw/zinc/27/62/67/194276267.db2.gz ROIZWNWSZNFMGO-FQEVSTJZSA-N 0 0 458.467 3.358 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000003318068 194279703 /nfs/dbraw/zinc/27/97/03/194279703.db2.gz BDLYZQNUEWESHK-UHFFFAOYSA-N 0 0 480.804 3.466 50 5 JGBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)n1 ZINC000003389373 194310941 /nfs/dbraw/zinc/31/09/41/194310941.db2.gz COOUSQMAOHFIAN-UHFFFAOYSA-N 0 0 452.514 3.292 50 5 JGBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C ZINC000003455469 194329926 /nfs/dbraw/zinc/32/99/26/194329926.db2.gz MUAAHSBWFXMCAF-MRXNPFEDSA-N 0 0 461.519 3.242 50 5 JGBARN O=C(c1ccc(Br)cc1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004133757 194380878 /nfs/dbraw/zinc/38/08/78/194380878.db2.gz PFCUQAVLWSTWOB-UHFFFAOYSA-N 0 0 493.333 3.295 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(F)cc1 ZINC000009222908 194608545 /nfs/dbraw/zinc/60/85/45/194608545.db2.gz IQJRQGUUKOAGMV-BYNJWEBRSA-N 0 0 492.507 3.133 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009284732 194660774 /nfs/dbraw/zinc/66/07/74/194660774.db2.gz MDSXHPVJCSVKMZ-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000009284655 194660543 /nfs/dbraw/zinc/66/05/43/194660543.db2.gz KIBXONHGCZPJFO-UHFFFAOYSA-N 0 0 498.448 3.025 50 5 JGBARN Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)c1 ZINC000009305597 194677245 /nfs/dbraw/zinc/67/72/45/194677245.db2.gz MLHFZFCIMFFOGY-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN C[C@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)NCc2ccco2)n13 ZINC000009307421 194678708 /nfs/dbraw/zinc/67/87/08/194678708.db2.gz BSALUVKYDSHOTG-NSHDSACASA-N 0 0 453.553 3.113 50 5 JGBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000009337689 194698887 /nfs/dbraw/zinc/69/88/87/194698887.db2.gz JFGOYRJAMKLECK-UHFFFAOYSA-N 0 0 478.596 3.183 50 5 JGBARN CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4nccs4)n23)CO1 ZINC000009344633 194702296 /nfs/dbraw/zinc/70/22/96/194702296.db2.gz FGUZOXKYTPPASV-UHFFFAOYSA-N 0 0 472.581 3.025 50 5 JGBARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1[N+](=O)[O-] ZINC000009355140 194710124 /nfs/dbraw/zinc/71/01/24/194710124.db2.gz OQSXOVFSMXQVIM-UHFFFAOYSA-N 0 0 485.566 3.035 50 5 JGBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000009641117 194845476 /nfs/dbraw/zinc/84/54/76/194845476.db2.gz BIAJJGAVQSQGDE-UHFFFAOYSA-N 0 0 454.464 3.248 50 5 JGBARN O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000009666658 194866563 /nfs/dbraw/zinc/86/65/63/194866563.db2.gz QJFWYZNDZKMAJC-UHFFFAOYSA-N 0 0 456.838 3.317 50 5 JGBARN CCOC(=O)c1cc(-c2ccncc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC ZINC000009765648 194950948 /nfs/dbraw/zinc/95/09/48/194950948.db2.gz PWSATUZPVLVHHK-UHFFFAOYSA-N 0 0 473.511 3.050 50 5 JGBARN COc1cc([N+](=O)[O-])cc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)oc21 ZINC000009763951 194949323 /nfs/dbraw/zinc/94/93/23/194949323.db2.gz FCMMLZSFFWBNOQ-UHFFFAOYSA-N 0 0 487.490 3.137 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1OC ZINC000009892002 195015669 /nfs/dbraw/zinc/01/56/69/195015669.db2.gz NWYXVSQWKGFRAZ-UHFFFAOYSA-N 0 0 475.445 3.142 50 5 JGBARN CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000009892779 195016885 /nfs/dbraw/zinc/01/68/85/195016885.db2.gz YUMCEGSOELRLKG-UHFFFAOYSA-N 0 0 473.961 3.479 50 5 JGBARN CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000009907922 195018798 /nfs/dbraw/zinc/01/87/98/195018798.db2.gz ARXPAXSFISLTOO-UHFFFAOYSA-N 0 0 454.483 3.001 50 5 JGBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000009916632 195023184 /nfs/dbraw/zinc/02/31/84/195023184.db2.gz WPMMWFAIUDXXHS-UHFFFAOYSA-N 0 0 498.561 3.335 50 5 JGBARN CC(C)C[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O ZINC000009883254 195011629 /nfs/dbraw/zinc/01/16/29/195011629.db2.gz JOZKWNYBXWRNDB-GOSISDBHSA-N 0 0 473.869 3.441 50 5 JGBARN O=C(CN1C(=S)N=NC1c1cccs1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009891495 195015204 /nfs/dbraw/zinc/01/52/04/195015204.db2.gz YBIPVGFVPKZSQE-UHFFFAOYSA-N 0 0 472.474 3.451 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000009956021 195036396 /nfs/dbraw/zinc/03/63/96/195036396.db2.gz SGYDYNXTCVQPFS-UHFFFAOYSA-N 0 0 476.555 3.486 50 5 JGBARN COc1ccc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012600136 195045245 /nfs/dbraw/zinc/04/52/45/195045245.db2.gz ILTRENKJOBHAGX-UHFFFAOYSA-N 0 0 494.525 3.228 50 5 JGBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccccc1 ZINC000012600934 195046309 /nfs/dbraw/zinc/04/63/09/195046309.db2.gz VWJKLLYDOAHLRN-UHFFFAOYSA-N 0 0 466.899 3.075 50 5 JGBARN CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OCC ZINC000012644641 195073545 /nfs/dbraw/zinc/07/35/45/195073545.db2.gz ZOVFKROZZZWLNE-UHFFFAOYSA-N 0 0 493.538 3.194 50 5 JGBARN COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(C)C)c1 ZINC000012645667 195074227 /nfs/dbraw/zinc/07/42/27/195074227.db2.gz QVEFHOJPZHMFJF-FQEVSTJZSA-N 0 0 493.900 3.202 50 5 JGBARN CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012798379 195137655 /nfs/dbraw/zinc/13/76/55/195137655.db2.gz ZGOWSXREKVLDBD-UHFFFAOYSA-N 0 0 473.507 3.024 50 5 JGBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000012805140 195140945 /nfs/dbraw/zinc/14/09/45/195140945.db2.gz FNVIPSDJABHQJL-HXUWFJFHSA-N 0 0 459.528 3.301 50 5 JGBARN COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012811677 195144561 /nfs/dbraw/zinc/14/45/61/195144561.db2.gz YADZQLLLAZYVNU-UHFFFAOYSA-N 0 0 475.255 3.347 50 5 JGBARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c12 ZINC000012819061 195148436 /nfs/dbraw/zinc/14/84/36/195148436.db2.gz ZFWQKROGUUVHKJ-AWEZNQCLSA-N 0 0 473.486 3.276 50 5 JGBARN O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000012883702 195169651 /nfs/dbraw/zinc/16/96/51/195169651.db2.gz GXAFPDSXCGFAME-UHFFFAOYSA-N 0 0 450.325 3.110 50 5 JGBARN O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020646273 195194835 /nfs/dbraw/zinc/19/48/35/195194835.db2.gz YURCZLFQWKXOMU-UHFFFAOYSA-N 0 0 476.920 3.188 50 5 JGBARN CCN(CC)C(=O)[C@H]1CCCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000020738703 195214018 /nfs/dbraw/zinc/21/40/18/195214018.db2.gz FSARLZMSZOQKDF-YTQUADARSA-N 0 0 456.543 3.359 50 5 JGBARN COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2ccccc2[N+](=O)[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000020890502 195236964 /nfs/dbraw/zinc/23/69/64/195236964.db2.gz CVHGDRBRLMBWDJ-QHCPKHFHSA-N 0 0 490.516 3.477 50 5 JGBARN CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2CC)CC1 ZINC000020893353 195238036 /nfs/dbraw/zinc/23/80/36/195238036.db2.gz MXMSKVPDVIADDF-UHFFFAOYSA-N 0 0 480.525 3.491 50 5 JGBARN CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3cc([N+](=O)[O-])ccc3Cl)O2)cc1OC(C)=O ZINC000021091610 195274756 /nfs/dbraw/zinc/27/47/56/195274756.db2.gz VOTQRTXSCSVFFR-FQEVSTJZSA-N 0 0 461.814 3.338 50 5 JGBARN CC(=O)Oc1cc(OC(C)=O)cc(C2=NN(C(C)=O)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c1 ZINC000021091365 195274885 /nfs/dbraw/zinc/27/48/85/195274885.db2.gz ULXDZFRSEGLUNU-HXUWFJFHSA-N 0 0 461.814 3.338 50 5 JGBARN CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)O2)cc1OC(C)=O ZINC000021091606 195274904 /nfs/dbraw/zinc/27/49/04/195274904.db2.gz VOTQRTXSCSVFFR-HXUWFJFHSA-N 0 0 461.814 3.338 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-] ZINC000021325065 195294545 /nfs/dbraw/zinc/29/45/45/195294545.db2.gz OIYSUNQRCHJZPG-UHFFFAOYSA-N 0 0 459.446 3.129 50 5 JGBARN COc1ccc(NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1OC ZINC000057470957 195342392 /nfs/dbraw/zinc/34/23/92/195342392.db2.gz TWCDILXXSPEVEG-MRXNPFEDSA-N 0 0 465.510 3.309 50 5 JGBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1CC ZINC000096203551 129986971 /nfs/dbraw/zinc/98/69/71/129986971.db2.gz TWOPGILBDKDAQE-ZDUSSCGKSA-N 0 0 467.548 3.127 50 5 JGBARN Cc1c(C(=O)Nc2ccc(F)cc2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096278834 130021392 /nfs/dbraw/zinc/02/13/92/130021392.db2.gz DQWOMEXRWCPUPA-UHFFFAOYSA-N 0 0 489.485 3.261 50 5 JGBARN CCCCCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016346271 520190126 /nfs/dbraw/zinc/19/01/26/520190126.db2.gz RZMCDDUFOKXQIM-UHFFFAOYSA-N 0 0 465.528 3.114 50 5 JGBARN CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c-2cc1C ZINC000044784099 520208582 /nfs/dbraw/zinc/20/85/82/520208582.db2.gz DROUEUZBNAUJLR-WMMMYUQOSA-N 0 0 488.588 3.481 50 5 in-vitro JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000022757910 520489886 /nfs/dbraw/zinc/48/98/86/520489886.db2.gz AYRZKHMEHMOYMW-CNEDASOKSA-N 0 0 497.529 3.087 50 5 JGBARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000016700692 520819778 /nfs/dbraw/zinc/81/97/78/520819778.db2.gz WKGXMDKGJGTJFJ-BUDOKORBSA-N 0 0 483.571 3.404 50 5 JGBARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000016700701 520822044 /nfs/dbraw/zinc/82/20/44/520822044.db2.gz KPFBDUZYVNBHOV-OBXYEHHASA-N 0 0 483.571 3.404 50 5 JGBARN CCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(C)c2c1 ZINC000089269816 521310411 /nfs/dbraw/zinc/31/04/11/521310411.db2.gz YNSIFUIOUOALHX-UHFFFAOYSA-N 0 0 473.507 3.195 50 5 JGBARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000006199012 521374834 /nfs/dbraw/zinc/37/48/34/521374834.db2.gz RKMKGZAOTILEKL-UHFFFAOYSA-N 0 0 477.568 3.431 50 5 JGBARN CCOC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)cc([N+](=O)[O-])c1 ZINC000019061523 521429676 /nfs/dbraw/zinc/42/96/76/521429676.db2.gz WHAQOJOIZSZATH-UHFFFAOYSA-N 0 0 455.467 3.476 50 5 JGBARN CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000012411961 521696682 /nfs/dbraw/zinc/69/66/82/521696682.db2.gz SCERFEKBRNJHCK-QGZVFWFLSA-N 0 0 473.524 3.366 50 5 JGBARN CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002881189 523171008 /nfs/dbraw/zinc/17/10/08/523171008.db2.gz TYVHAMWUNCWKKP-UHFFFAOYSA-N 0 0 455.496 3.371 50 5 JGBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)nn1C ZINC000020214705 523229948 /nfs/dbraw/zinc/22/99/48/523229948.db2.gz ZBLNXJPRULTNQJ-UHFFFAOYSA-N 0 0 455.422 3.356 50 5 JGBARN COc1ccc(C=CC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1 ZINC000006076717 523399411 /nfs/dbraw/zinc/39/94/11/523399411.db2.gz PZWBHECVJOUYGV-PKNBQFBNSA-N 0 0 488.518 3.217 50 5 JGBARN CCn1cc(Cn2cc(NC(=O)c3noc(C)c3COc3ccc([N+](=O)[O-])cc3)cn2)c(C)n1 ZINC000013641156 523400401 /nfs/dbraw/zinc/40/04/01/523400401.db2.gz SQTRNAPKOYRQCM-UHFFFAOYSA-N 0 0 465.470 3.492 50 5 JGBARN COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N2CCCCC2)cc1 ZINC000013633002 523617710 /nfs/dbraw/zinc/61/77/10/523617710.db2.gz XSFFVSSIHRNAJP-UYRXBGFRSA-N 0 0 469.494 3.404 50 5 JGBARN COc1ccc(CCn2ccc3nc4ccn(-c5ccccn5)c(=O)c4cc3c2=O)cc1OC ZINC000036360233 523985766 /nfs/dbraw/zinc/98/57/66/523985766.db2.gz VLYXEISAAWEQIF-UHFFFAOYSA-N 0 0 454.486 3.356 50 5 JGBARN COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1 ZINC000034688699 523995930 /nfs/dbraw/zinc/99/59/30/523995930.db2.gz OAGMADWMPRUXJB-IRLDBZIGSA-N 0 0 461.478 3.106 50 5 biogenic JGBARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(CO)c3ccccc32)c([N+](=O)[O-])c1 ZINC000008660868 524394651 /nfs/dbraw/zinc/39/46/51/524394651.db2.gz XPXNMERTJSXRAU-ZQFKLAOWSA-N 0 0 456.454 3.147 50 5 JGBARN COc1ccccc1CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036255676 524417818 /nfs/dbraw/zinc/41/78/18/524417818.db2.gz YXDIVIBSDNEIFL-VWLOTQADSA-N 0 0 494.592 3.279 50 5 JGBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)c1 ZINC000002253330 524797826 /nfs/dbraw/zinc/79/78/26/524797826.db2.gz IQTRVVNVYJTVHY-MRXNPFEDSA-N 0 0 457.490 3.480 50 5 JGBARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009670419 524999963 /nfs/dbraw/zinc/99/99/63/524999963.db2.gz ZOHFLQCODSFCFP-UHFFFAOYSA-N 0 0 462.528 3.096 50 5 JGBARN C[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1 ZINC000008767291 525037676 /nfs/dbraw/zinc/03/76/76/525037676.db2.gz BWSQAPOORARWIT-ZGPWBKFBSA-N 0 0 463.446 3.207 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 ZINC000008933997 525465374 /nfs/dbraw/zinc/46/53/74/525465374.db2.gz XOHMSAJKBGSQOJ-UHFFFAOYSA-N 0 0 465.553 3.365 50 5 JGBARN C[C@H](Nc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-])C(=O)NC1CCCC1 ZINC000048361968 525660692 /nfs/dbraw/zinc/66/06/92/525660692.db2.gz ZXDYXWXHCLNATE-CKDBGZEDSA-N 0 0 452.577 3.311 50 5 JGBARN Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cccc1[N+](=O)[O-] ZINC000008634809 525833599 /nfs/dbraw/zinc/83/35/99/525833599.db2.gz IKGSZIVGLBUFEU-LJQANCHMSA-N 0 0 461.272 3.071 50 5 JGBARN C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000016047137 525887540 /nfs/dbraw/zinc/88/75/40/525887540.db2.gz GTRBOEXPURECSW-OAHLLOKOSA-N 0 0 466.450 3.418 50 5 JGBARN CSc1ccc(C(=O)c2ccccc2C(=O)NCCNC(=O)c2ccco2)cc1[N+](=O)[O-] ZINC000027143456 525972809 /nfs/dbraw/zinc/97/28/09/525972809.db2.gz BNLUTNVTIOXFRY-UHFFFAOYSA-N 0 0 453.476 3.301 50 5 JGBARN Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000016361292 526172018 /nfs/dbraw/zinc/17/20/18/526172018.db2.gz LCKNVNQEVOULHO-UHFFFAOYSA-N 0 0 468.539 3.043 50 5 JGBARN O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012522097 526424162 /nfs/dbraw/zinc/42/41/62/526424162.db2.gz PGQIGVVTIGVTKD-UHFFFAOYSA-N 0 0 450.447 3.384 50 5 JGBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000016156545 526703790 /nfs/dbraw/zinc/70/37/90/526703790.db2.gz VNNBSTILHACINX-UHFFFAOYSA-N 0 0 498.536 3.278 50 5 JGBARN Cc1onc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022713391 526855569 /nfs/dbraw/zinc/85/55/69/526855569.db2.gz SMUFZAIUTJIFGQ-UHFFFAOYSA-N 0 0 477.268 3.335 50 5 JGBARN Cc1onc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022715691 526855805 /nfs/dbraw/zinc/85/58/05/526855805.db2.gz RNTYHSGGTACTRB-UHFFFAOYSA-N 0 0 479.324 3.401 50 5 JGBARN O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000033483088 527202766 /nfs/dbraw/zinc/20/27/66/527202766.db2.gz MMAOWPJTELNIHS-HSZRJFAPSA-N 0 0 498.536 3.420 50 5 JGBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000012427690 527315908 /nfs/dbraw/zinc/31/59/08/527315908.db2.gz FPGLEWSUXTYYHM-UHFFFAOYSA-N 0 0 493.505 3.188 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2Cl)c(=O)n1C[C@H]1CCCO1 ZINC000034694122 527459303 /nfs/dbraw/zinc/45/93/03/527459303.db2.gz NEECCYWREUVKES-QGZVFWFLSA-N 0 0 481.896 3.138 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccccc1F ZINC000102920482 535556277 /nfs/dbraw/zinc/55/62/77/535556277.db2.gz JAASEUZSJOPEAS-BYNJWEBRSA-N 0 0 492.507 3.133 50 5 JGBARN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 ZINC000001178118 553927154 /nfs/dbraw/zinc/92/71/54/553927154.db2.gz UILCDJZMSMEOMS-NRFANRHFSA-N 0 0 458.426 3.228 50 5 JGBARN Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000001898852 554002001 /nfs/dbraw/zinc/00/20/01/554002001.db2.gz SHIJLEWAFXZHRE-VLOXRPPESA-N 0 0 477.542 3.403 50 5 JGBARN CSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 ZINC000002073778 554023044 /nfs/dbraw/zinc/02/30/44/554023044.db2.gz FOMOLHRLWLHOBN-LJQANCHMSA-N 0 0 453.436 3.342 50 5 JGBARN COCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000002212917 554096372 /nfs/dbraw/zinc/09/63/72/554096372.db2.gz QYDCHBFZFNGTCY-UHFFFAOYSA-N 0 0 452.463 3.232 50 5 JGBARN Cc1cc(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1Cc1ccco1 ZINC000002657576 554272639 /nfs/dbraw/zinc/27/26/39/554272639.db2.gz SAHSXAXSFRKHNL-UHFFFAOYSA-N 0 0 479.445 3.067 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N(c1ccc(F)cc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002759499 554330954 /nfs/dbraw/zinc/33/09/54/554330954.db2.gz UJIAFIOSHYPOKZ-UHFFFAOYSA-N 0 0 499.429 3.365 50 5 JGBARN O=C(NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002840652 554372468 /nfs/dbraw/zinc/37/24/68/554372468.db2.gz QASDDRIBIPHLME-UHFFFAOYSA-N 0 0 462.553 3.333 50 5 JGBARN COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c([N+](=O)[O-])cc1OC ZINC000002848096 554376992 /nfs/dbraw/zinc/37/69/92/554376992.db2.gz DUERPDASVJXNRH-UHFFFAOYSA-N 0 0 463.512 3.429 50 5 JGBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(-c2cnc3ccccc3n2)c1 ZINC000002880668 554402263 /nfs/dbraw/zinc/40/22/63/554402263.db2.gz JQGHEBWMSBEWQI-UHFFFAOYSA-N 0 0 453.414 3.440 50 5 JGBARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000002991488 554420997 /nfs/dbraw/zinc/42/09/97/554420997.db2.gz HJCPAWQPXBBISB-WLJFKGHSSA-N 0 0 493.541 3.104 50 5 JGBARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000002991486 554421006 /nfs/dbraw/zinc/42/10/06/554421006.db2.gz HJCPAWQPXBBISB-VLOXRPPESA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc(OC)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 ZINC000008435254 554587393 /nfs/dbraw/zinc/58/73/93/554587393.db2.gz AKTYZKBALPMSMS-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COC(=O)c1c(C)c(C(=O)N2CCOCC2)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008445746 554595296 /nfs/dbraw/zinc/59/52/96/554595296.db2.gz WMKAZALJQLRKCC-UHFFFAOYSA-N 0 0 467.887 3.129 50 5 JGBARN COCCNc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-] ZINC000008741371 554643749 /nfs/dbraw/zinc/64/37/49/554643749.db2.gz FNGLUGDXABGEJF-UHFFFAOYSA-N 0 0 463.332 3.378 50 5 JGBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1 ZINC000008741854 554644641 /nfs/dbraw/zinc/64/46/41/554644641.db2.gz QKKDRBGLQSLKTO-HXUWFJFHSA-N 0 0 452.446 3.178 50 5 JGBARN C[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1 ZINC000008767289 554668001 /nfs/dbraw/zinc/66/80/01/554668001.db2.gz BWSQAPOORARWIT-RZKQZQCBSA-N 0 0 463.446 3.207 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)c1 ZINC000008767743 554668487 /nfs/dbraw/zinc/66/84/87/554668487.db2.gz NRBJLAPMHJLQEX-UHFFFAOYSA-N 0 0 465.491 3.408 50 5 JGBARN O=C(COc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000008773580 554672823 /nfs/dbraw/zinc/67/28/23/554672823.db2.gz KQTZCTCMBWNDPX-UHFFFAOYSA-N 0 0 471.473 3.426 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1 ZINC000008777769 554675012 /nfs/dbraw/zinc/67/50/12/554675012.db2.gz ROSLOFBUPZEFCS-UHFFFAOYSA-N 0 0 465.572 3.089 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000008818888 554702819 /nfs/dbraw/zinc/70/28/19/554702819.db2.gz VNQDIOAVTDNXCZ-IZRHEXKLSA-N 0 0 475.526 3.372 50 5 JGBARN O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc2c(c1)OCO2 ZINC000008822908 554710713 /nfs/dbraw/zinc/71/07/13/554710713.db2.gz JUKNKNHUEGPNAB-UHFFFAOYSA-N 0 0 459.465 3.158 50 5 JGBARN CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1 ZINC000008834668 554732616 /nfs/dbraw/zinc/73/26/16/554732616.db2.gz OIIZMUAIVUKMBT-KRWDZBQOSA-N 0 0 485.405 3.042 50 5 JGBARN Cc1c(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3ccccc3c(=O)oc12 ZINC000008876976 554772306 /nfs/dbraw/zinc/77/23/06/554772306.db2.gz WFOPTRUMUYHDTG-MSOLQXFVSA-N 0 0 456.498 3.441 50 5 biogenic JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1cccnc1 ZINC000008916886 554811425 /nfs/dbraw/zinc/81/14/25/554811425.db2.gz ZGGFHYRURDZRSQ-UHFFFAOYSA-N 0 0 467.551 3.254 50 5 JGBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000008943287 554832338 /nfs/dbraw/zinc/83/23/38/554832338.db2.gz BNRCSRKYKHVLDW-BQYQJAHWSA-N 0 0 459.480 3.150 50 5 JGBARN O=C1CN(CCCn2ccnc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008964672 554838658 /nfs/dbraw/zinc/83/86/58/554838658.db2.gz TZWXERXTGQRKCD-DHLKQENFSA-N 0 0 484.516 3.048 50 5 biogenic JGBARN Cn1cc([C@@H]2OCCn3c(-c4cccc([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)c2ccccc21 ZINC000008997640 554859219 /nfs/dbraw/zinc/85/92/19/554859219.db2.gz BHXCIQVNVUPKHZ-DEOSSOPVSA-N 0 0 485.500 3.225 50 5 JGBARN Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000009013162 554864979 /nfs/dbraw/zinc/86/49/79/554864979.db2.gz KHKVTYPBGZVVRO-UHFFFAOYSA-N 0 0 455.540 3.049 50 5 JGBARN COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009057555 554876718 /nfs/dbraw/zinc/87/67/18/554876718.db2.gz RGOQLUYYKDFWBT-UHFFFAOYSA-N 0 0 483.546 3.466 50 5 JGBARN CC[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009095875 554893995 /nfs/dbraw/zinc/89/39/95/554893995.db2.gz KKWAFADUUWXOHW-GOSISDBHSA-N 0 0 486.529 3.344 50 5 JGBARN C[C@@H](NC(=O)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1)c1ccc2c(c1)CCCC2 ZINC000009118543 554908418 /nfs/dbraw/zinc/90/84/18/554908418.db2.gz GZFJXXDZAYKAGC-MRXNPFEDSA-N 0 0 486.594 3.215 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1[N+](=O)[O-] ZINC000009119777 554911330 /nfs/dbraw/zinc/91/13/30/554911330.db2.gz VXGHTJUTBCJXTQ-UHFFFAOYSA-N 0 0 455.496 3.236 50 5 JGBARN CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000009225807 554998217 /nfs/dbraw/zinc/99/82/17/554998217.db2.gz AVMKWIOOORXVTK-UHFFFAOYSA-N 0 0 474.539 3.062 50 5 JGBARN Cn1c2nc3n(cc(-c4ccc([N+](=O)[O-])cc4)n3-c3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000009282484 555052222 /nfs/dbraw/zinc/05/22/22/555052222.db2.gz YAJYLXNHYGRZDY-UHFFFAOYSA-N 0 0 466.457 3.404 50 5 JGBARN O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009282818 555052975 /nfs/dbraw/zinc/05/29/75/555052975.db2.gz DMGDOKXJFVIDPR-UHFFFAOYSA-N 0 0 488.566 3.248 50 5 JGBARN CCOC(=O)c1cc(NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc(C(=O)OCC)c1 ZINC000009318209 555093388 /nfs/dbraw/zinc/09/33/88/555093388.db2.gz OAMPWISKEASZGZ-UHFFFAOYSA-N 0 0 494.460 3.055 50 5 JGBARN Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc([N+](=O)[O-])c2)c1 ZINC000009382010 555145731 /nfs/dbraw/zinc/14/57/31/555145731.db2.gz IVQPIGCQZIZCSK-UHFFFAOYSA-N 0 0 464.507 3.052 50 5 JGBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009403221 555161523 /nfs/dbraw/zinc/16/15/23/555161523.db2.gz STHWXKMNVGMGKY-UHFFFAOYSA-N 0 0 460.657 3.467 50 5 JGBARN COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000009409846 555175171 /nfs/dbraw/zinc/17/51/71/555175171.db2.gz KLDIKUPWJWZVTJ-GOSISDBHSA-N 0 0 471.861 3.180 50 5 JGBARN Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009426746 555191231 /nfs/dbraw/zinc/19/12/31/555191231.db2.gz UQYOIHPTWCWDQG-UHFFFAOYSA-N 0 0 492.920 3.219 50 5 JGBARN COc1ccc(-c2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1OC ZINC000009431037 555199750 /nfs/dbraw/zinc/19/97/50/555199750.db2.gz NNDFWEUNDACQPB-UHFFFAOYSA-N 0 0 450.411 3.164 50 5 JGBARN CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 ZINC000009443469 555216038 /nfs/dbraw/zinc/21/60/38/555216038.db2.gz VADMQJCELJGFLU-UHFFFAOYSA-N 0 0 457.483 3.302 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000009463398 555233586 /nfs/dbraw/zinc/23/35/86/555233586.db2.gz KHIBPEHTCCGXIZ-UHFFFAOYSA-N 0 0 488.547 3.300 50 5 JGBARN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(C)nc2[N+](=O)[O-])ccc1C ZINC000009469221 555250735 /nfs/dbraw/zinc/25/07/35/555250735.db2.gz JTIMSSRPAOQURU-OAHLLOKOSA-N 0 0 450.517 3.043 50 5 JGBARN Cc1nc2c3c4c(sc3n3c(SCC(=O)Nc5nccs5)nnc3n2n1)CCCC4 ZINC000009478328 555260122 /nfs/dbraw/zinc/26/01/22/555260122.db2.gz OGHJZXDLJAEAPF-UHFFFAOYSA-N 0 0 456.582 3.361 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cn1c2ccccc2nc1C(F)(F)F ZINC000009509568 555297426 /nfs/dbraw/zinc/29/74/26/555297426.db2.gz VTOYRNHKBNUGJM-UHFFFAOYSA-N 0 0 452.345 3.154 50 5 JGBARN COc1cc(CCNC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])cc1OC ZINC000009516565 555308529 /nfs/dbraw/zinc/30/85/29/555308529.db2.gz BXOYIFBBJIAQGZ-UHFFFAOYSA-N 0 0 470.526 3.280 50 5 JGBARN O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1 ZINC000009519817 555317915 /nfs/dbraw/zinc/31/79/15/555317915.db2.gz UDPALQJKWVACPX-UHFFFAOYSA-N 0 0 498.561 3.365 50 5 JGBARN O=[N+]([O-])c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)cc1 ZINC000009520012 555318667 /nfs/dbraw/zinc/31/86/67/555318667.db2.gz TVCUWZGXFGQVOB-UHFFFAOYSA-N 0 0 468.314 3.232 50 5 JGBARN O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1cc([N+](=O)[O-])ccc1F ZINC000009540362 555332880 /nfs/dbraw/zinc/33/28/80/555332880.db2.gz YHOAAONCRJHXHJ-UHFFFAOYSA-N 0 0 463.377 3.330 50 5 JGBARN Cc1ccc2nc(COC(=O)[C@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc(=O)n2c1 ZINC000009635353 555342625 /nfs/dbraw/zinc/34/26/25/555342625.db2.gz XLJSJFVZJQPTLB-LBPRGKRZSA-N 0 0 450.373 3.474 50 5 JGBARN O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009635547 555342858 /nfs/dbraw/zinc/34/28/58/555342858.db2.gz POTMMUOMTRAFPV-UHFFFAOYSA-N 0 0 490.438 3.339 50 5 JGBARN COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1 ZINC000009635905 555343440 /nfs/dbraw/zinc/34/34/40/555343440.db2.gz VYMXRVDUVLKBBS-UHFFFAOYSA-N 0 0 464.931 3.102 50 5 JGBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1 ZINC000009639569 555349029 /nfs/dbraw/zinc/34/90/29/555349029.db2.gz XRKRVSCIDQDFPD-IAGOWNOFSA-N 0 0 488.566 3.020 50 5 JGBARN Nn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013149077 555351442 /nfs/dbraw/zinc/35/14/42/555351442.db2.gz WYSLFDSSXKYFND-UHFFFAOYSA-N 0 0 453.505 3.478 50 5 JGBARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013149749 555353512 /nfs/dbraw/zinc/35/35/12/555353512.db2.gz QAQCAPWHNVZOAL-UHFFFAOYSA-N 0 0 487.490 3.209 50 5 JGBARN CCCCn1c2ccccc2nc(CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1=O ZINC000009562606 555363860 /nfs/dbraw/zinc/36/38/60/555363860.db2.gz GGQIKZQBQXNJPM-UHFFFAOYSA-N 0 0 452.467 3.219 50 5 JGBARN O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009569074 555365984 /nfs/dbraw/zinc/36/59/84/555365984.db2.gz JKQOABYXGRNCPV-UHFFFAOYSA-N 0 0 470.898 3.317 50 5 JGBARN COc1cc(C(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c([N+](=O)[O-])cc1OC ZINC000009569145 555366224 /nfs/dbraw/zinc/36/62/24/555366224.db2.gz SRMWYZNSJFVFDA-UHFFFAOYSA-N 0 0 455.876 3.058 50 5 JGBARN COc1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1S(N)(=O)=O ZINC000009670081 555386061 /nfs/dbraw/zinc/38/60/61/555386061.db2.gz YWWUZWNSRRGQHW-UHFFFAOYSA-N 0 0 493.570 3.423 50 5 JGBARN CC[C@@H](Sc1nnc(CC(=O)Nc2ccccc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583193 555390732 /nfs/dbraw/zinc/39/07/32/555390732.db2.gz HJIVWFFSRQXYGS-QGZVFWFLSA-N 0 0 454.512 3.414 50 5 JGBARN Cn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009601536 555426418 /nfs/dbraw/zinc/42/64/18/555426418.db2.gz OYDIUBYBMROIBD-UHFFFAOYSA-N 0 0 472.958 3.485 50 5 JGBARN COc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)n2C)c([N+](=O)[O-])c1 ZINC000009601540 555426450 /nfs/dbraw/zinc/42/64/50/555426450.db2.gz MTVIABDPDSANQG-UHFFFAOYSA-N 0 0 456.484 3.088 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O ZINC000009699594 555426823 /nfs/dbraw/zinc/42/68/23/555426823.db2.gz OZQSIZOUGMEVAF-NSHDSACASA-N 0 0 457.892 3.059 50 5 JGBARN Cc1c(NS(=O)(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009713924 555441667 /nfs/dbraw/zinc/44/16/67/555441667.db2.gz BIPVJNGVDUBKQO-UHFFFAOYSA-N 0 0 494.533 3.201 50 5 JGBARN Cc1cc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1Br ZINC000009717161 555451458 /nfs/dbraw/zinc/45/14/58/555451458.db2.gz DFNGSZXKGYDJKM-UHFFFAOYSA-N 0 0 456.318 3.430 50 5 JGBARN Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cccs2)cc1 ZINC000009741933 555473385 /nfs/dbraw/zinc/47/33/85/555473385.db2.gz QTXISMSXRUMHHD-IBGZPJMESA-N 0 0 466.562 3.458 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000013592726 555527963 /nfs/dbraw/zinc/52/79/63/555527963.db2.gz NQCFJWSGJWKHTC-WSUBETFTSA-N 0 0 458.474 3.374 50 5 JGBARN COc1ccc2nc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2c1 ZINC000009892787 555563225 /nfs/dbraw/zinc/56/32/25/555563225.db2.gz QDWSVVAUJDSFKR-UHFFFAOYSA-N 0 0 473.536 3.177 50 5 JGBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc21 ZINC000010186786 555640325 /nfs/dbraw/zinc/64/03/25/555640325.db2.gz ONGHYCIFAMIADR-UHFFFAOYSA-N 0 0 482.565 3.314 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000010186921 555641113 /nfs/dbraw/zinc/64/11/13/555641113.db2.gz JXKKCEHQJXVZAN-UHFFFAOYSA-N 0 0 459.933 3.358 50 5 JGBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000013896901 555644319 /nfs/dbraw/zinc/64/43/19/555644319.db2.gz RAEQPQKRSAYAGA-UHFFFAOYSA-N 0 0 484.512 3.125 50 5 JGBARN CC1CCN(c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2[N+](=O)[O-])CC1 ZINC000010210028 555646063 /nfs/dbraw/zinc/64/60/63/555646063.db2.gz ADWOKYDRXGYWFF-UHFFFAOYSA-N 0 0 486.550 3.276 50 5 JGBARN CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010218187 555650376 /nfs/dbraw/zinc/65/03/76/555650376.db2.gz VOGFHJDZGFKSOS-UHFFFAOYSA-N 0 0 476.580 3.353 50 5 JGBARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 ZINC000013946275 555658094 /nfs/dbraw/zinc/65/80/94/555658094.db2.gz KNGUTQFKQZFTRL-UHFFFAOYSA-N 0 0 470.507 3.189 50 5 JGBARN Cn1cc(/C=C2/N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)cn1 ZINC000013959544 555662331 /nfs/dbraw/zinc/66/23/31/555662331.db2.gz QYWGQMHVIHWRKQ-YBFXNURJSA-N 0 0 462.491 3.444 50 5 JGBARN COc1cc(-n2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc(OC)c1OC ZINC000020152647 555670484 /nfs/dbraw/zinc/67/04/84/555670484.db2.gz KKJWJIIUAQXMQT-UHFFFAOYSA-N 0 0 463.446 3.135 50 5 JGBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1SC(F)F ZINC000010309404 555678631 /nfs/dbraw/zinc/67/86/31/555678631.db2.gz QTDUHVUZPLEDCB-UHFFFAOYSA-N 0 0 473.841 3.475 50 5 JGBARN O=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccccc1Cl ZINC000010433613 555707498 /nfs/dbraw/zinc/70/74/98/555707498.db2.gz AKCANVMDBVLIQH-UHFFFAOYSA-N 0 0 484.921 3.151 50 5 JGBARN COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000010542253 555725431 /nfs/dbraw/zinc/72/54/31/555725431.db2.gz RQZOHOIFMLSZGP-UHFFFAOYSA-N 0 0 473.551 3.292 50 5 JGBARN CC(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000010602636 555728204 /nfs/dbraw/zinc/72/82/04/555728204.db2.gz JAZRVUIFTDSTJH-UHFFFAOYSA-N 0 0 489.428 3.096 50 5 JGBARN COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1 ZINC000020247718 555742499 /nfs/dbraw/zinc/74/24/99/555742499.db2.gz NULRCLAZPYDSCA-UHFFFAOYSA-N 0 0 467.394 3.420 50 5 JGBARN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000011028661 555755200 /nfs/dbraw/zinc/75/52/00/555755200.db2.gz BDZLNHMTUHFJOR-ZDUSSCGKSA-N 0 0 458.858 3.230 50 5 JGBARN Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000011028660 555755210 /nfs/dbraw/zinc/75/52/10/555755210.db2.gz BDZLNHMTUHFJOR-CYBMUJFWSA-N 0 0 458.858 3.230 50 5 JGBARN COc1cc(CCNC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c([N+](=O)[O-])cc1OC ZINC000011080956 555758552 /nfs/dbraw/zinc/75/85/52/555758552.db2.gz PDFZGWGIQDFFQP-OAHLLOKOSA-N 0 0 459.524 3.046 50 5 JGBARN O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccccc1[N+](=O)[O-] ZINC000011617086 555791852 /nfs/dbraw/zinc/79/18/52/555791852.db2.gz NCNOFFRSALWZIU-UHFFFAOYSA-N 0 0 475.457 3.038 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C(F)(F)F)cc1 ZINC000011691335 555800348 /nfs/dbraw/zinc/80/03/48/555800348.db2.gz QJRWWNMHCFYODL-USHMODERSA-N 0 0 470.407 3.123 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(C)cc1 ZINC000011690849 555800396 /nfs/dbraw/zinc/80/03/96/555800396.db2.gz VMLIXWYSVMBNMO-RMLRFSFXSA-N 0 0 488.544 3.302 50 5 JGBARN O=C(Cn1c2c3ccccc3oc2c(=O)n(-c2ccccc2)c1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012140724 555919245 /nfs/dbraw/zinc/91/92/45/555919245.db2.gz CYLYTBDKYVIJPQ-UHFFFAOYSA-N 0 0 456.414 3.446 50 5 JGBARN COc1ccccc1CNC(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015653200 555922014 /nfs/dbraw/zinc/92/20/14/555922014.db2.gz NMZVBNBTXOZEGM-MRXNPFEDSA-N 0 0 451.932 3.425 50 5 JGBARN Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(C)n2)cc1 ZINC000015671313 555928398 /nfs/dbraw/zinc/92/83/98/555928398.db2.gz RXPMBXDEFNOVMZ-UHFFFAOYSA-N 0 0 468.539 3.256 50 5 JGBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012527971 555996583 /nfs/dbraw/zinc/99/65/83/555996583.db2.gz KGJNXKITYOYLAO-UHFFFAOYSA-N 0 0 493.560 3.217 50 5 JGBARN COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000022998648 555998854 /nfs/dbraw/zinc/99/88/54/555998854.db2.gz RBWGQKLLUJQWGK-UHFFFAOYSA-N 0 0 478.552 3.262 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012532197 556002253 /nfs/dbraw/zinc/00/22/53/556002253.db2.gz RVXBASIKVHOJAG-UHFFFAOYSA-N 0 0 462.256 3.280 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2O)CC1 ZINC000012533702 556005414 /nfs/dbraw/zinc/00/54/14/556005414.db2.gz IHHWVIDRSSMSFH-UHFFFAOYSA-N 0 0 454.508 3.428 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)N1CCOCC1 ZINC000023107767 556008860 /nfs/dbraw/zinc/00/88/60/556008860.db2.gz NYTGLTCJNQXYIK-HSZRJFAPSA-N 0 0 462.506 3.185 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1 ZINC000015882624 556056889 /nfs/dbraw/zinc/05/68/89/556056889.db2.gz RJFHWHMIIDQCLY-UHFFFAOYSA-N 0 0 479.942 3.210 50 5 JGBARN O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000012569370 556071824 /nfs/dbraw/zinc/07/18/24/556071824.db2.gz AIPACVAVRQPUKO-XMMPIXPASA-N 0 0 462.437 3.362 50 5 JGBARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000023556558 556078192 /nfs/dbraw/zinc/07/81/92/556078192.db2.gz UWNJRLDLHUMRQM-KRWDZBQOSA-N 0 0 468.510 3.112 50 5 JGBARN COc1ccc(CN2CCN(C(=O)c3ccc(SC)c([N+](=O)[O-])c3)CC2)c(OC)c1OC ZINC000024002825 556115991 /nfs/dbraw/zinc/11/59/91/556115991.db2.gz ZNUAFMPJVZAGSN-UHFFFAOYSA-N 0 0 461.540 3.301 50 5 JGBARN CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C(=O)OCC)c1C ZINC000012860788 556119629 /nfs/dbraw/zinc/11/96/29/556119629.db2.gz DZIOJIUKYSHCDX-UHFFFAOYSA-N 0 0 491.522 3.407 50 5 JGBARN CCn1c(SCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nnc1-c1ccco1 ZINC000016043601 556123157 /nfs/dbraw/zinc/12/31/57/556123157.db2.gz OUDJOBIYGHMUPD-UHFFFAOYSA-N 0 0 465.875 3.394 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000024663131 556144608 /nfs/dbraw/zinc/14/46/08/556144608.db2.gz PSRXAEVOPXXSAP-UHFFFAOYSA-N 0 0 471.919 3.305 50 5 JGBARN O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000012949302 556159597 /nfs/dbraw/zinc/15/95/97/556159597.db2.gz ZHXNCEVYYLHUSW-UHFFFAOYSA-N 0 0 486.531 3.192 50 5 JGBARN CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000024992887 556171433 /nfs/dbraw/zinc/17/14/33/556171433.db2.gz DXPWSNLHQWFNEZ-UHFFFAOYSA-N 0 0 493.314 3.028 50 5 JGBARN Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000017050954 556212018 /nfs/dbraw/zinc/21/20/18/556212018.db2.gz HGCLQLCWFOEIFS-UHFFFAOYSA-N 0 0 484.563 3.154 50 5 JGBARN CCCn1c(CN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000026121444 556249537 /nfs/dbraw/zinc/24/95/37/556249537.db2.gz TWBQYSKHVPFGQU-UHFFFAOYSA-N 0 0 453.499 3.204 50 5 JGBARN C[C@H](OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000017596617 556262740 /nfs/dbraw/zinc/26/27/40/556262740.db2.gz DZBDAEDAWUUVIM-LBPRGKRZSA-N 0 0 459.842 3.081 50 5 JGBARN O=C(N[C@H](N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000026841632 556264528 /nfs/dbraw/zinc/26/45/28/556264528.db2.gz VQDVFLSYKFJCOM-XEKQOVJPSA-N 0 0 485.755 3.302 50 5 biogenic JGBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000018008242 556275884 /nfs/dbraw/zinc/27/58/84/556275884.db2.gz WORYSKVAVHYIQX-CADBVGFASA-N 0 0 484.390 3.211 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000018033469 556278441 /nfs/dbraw/zinc/27/84/41/556278441.db2.gz JGAYTKMMOZNLEV-CALCHBBNSA-N 0 0 489.550 3.365 50 5 JGBARN CC1CCN(S(=O)(=O)c2ccc(N3CCC(c4nnc5ccccn54)CC3)c([N+](=O)[O-])c2)CC1 ZINC000018060897 556281566 /nfs/dbraw/zinc/28/15/66/556281566.db2.gz KVSAOEHLXCJSEK-UHFFFAOYSA-N 0 0 484.582 3.442 50 5 JGBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)cc1 ZINC000018067680 556283096 /nfs/dbraw/zinc/28/30/96/556283096.db2.gz BWRDWAGCVSNESM-CWBXHPNXSA-N 0 0 488.500 3.371 50 5 JGBARN CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1C ZINC000027534451 556293773 /nfs/dbraw/zinc/29/37/73/556293773.db2.gz DAKYVKBXEBIEAX-UHFFFAOYSA-N 0 0 499.549 3.127 50 5 JGBARN CC[C@H](C)N(C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000013114349 556319084 /nfs/dbraw/zinc/31/90/84/556319084.db2.gz TUZCTCLDRNQQIT-LPHOPBHVSA-N 0 0 476.551 3.463 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)c([N+](=O)[O-])c1 ZINC000013129006 556350247 /nfs/dbraw/zinc/35/02/47/556350247.db2.gz CLXUBYTVWOFFNC-UHFFFAOYSA-N 0 0 492.623 3.138 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-] ZINC000019683850 556360303 /nfs/dbraw/zinc/36/03/03/556360303.db2.gz PDHGPIDGQGGCNV-UHFFFAOYSA-N 0 0 464.853 3.481 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCc1cccnc1-n1ccnc1 ZINC000030587471 556367665 /nfs/dbraw/zinc/36/76/65/556367665.db2.gz VOTFFSDYDYZGEN-UHFFFAOYSA-N 0 0 456.528 3.352 50 5 JGBARN CCCCCn1c(CCC(=O)OCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2CCCC ZINC000030777882 556374525 /nfs/dbraw/zinc/37/45/25/556374525.db2.gz DVJUYJBHBKOCMK-UHFFFAOYSA-N 0 0 485.541 3.461 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1cccc(C(F)(F)F)c1 ZINC000031937279 556411623 /nfs/dbraw/zinc/41/16/23/556411623.db2.gz BDWYDFQUJQFELX-USHMODERSA-N 0 0 470.407 3.123 50 5 JGBARN Cc1cccc([C@@H](CC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])NC(N)=O)c1 ZINC000032796275 556495402 /nfs/dbraw/zinc/49/54/02/556495402.db2.gz RIMHSAVKQFGUJN-MRXNPFEDSA-N 0 0 453.421 3.250 50 5 JGBARN COc1cc2ncn(CCCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)c(=O)c2cc1OC ZINC000032847978 556509717 /nfs/dbraw/zinc/50/97/17/556509717.db2.gz JLLWUUMCNFHYNV-HNNXBMFYSA-N 0 0 454.483 3.322 50 5 JGBARN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)NCc1ccc(COCC(F)(F)F)cc1)OCCCO2 ZINC000032895831 556525656 /nfs/dbraw/zinc/52/56/56/556525656.db2.gz IPKNPQPHHFIMHH-UHFFFAOYSA-N 0 0 476.429 3.314 50 5 JGBARN COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000032936418 556551553 /nfs/dbraw/zinc/55/15/53/556551553.db2.gz WDXYURNBQGZUQP-INIZCTEOSA-N 0 0 490.266 3.228 50 5 JGBARN CNc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3c(C)cccc3C)CC2)cc1[N+](=O)[O-] ZINC000032946822 556562064 /nfs/dbraw/zinc/56/20/64/556562064.db2.gz OQVPCRCEHZEHSN-UHFFFAOYSA-N 0 0 491.566 3.276 50 5 JGBARN Cc1cccc(COC(=O)[C@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)C)c1 ZINC000032950363 556565785 /nfs/dbraw/zinc/56/57/85/556565785.db2.gz CHXIMMFGXYTPRK-JOCHJYFZSA-N 0 0 491.566 3.104 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000032981841 563110046 /nfs/dbraw/zinc/11/00/46/563110046.db2.gz CGLPUJREKSHIQW-CQSZACIVSA-N 0 0 461.521 3.434 50 5 JGBARN CCCCOc1ccc(C(=O)/N=c2\c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C)cc1 ZINC000054360529 569590053 /nfs/dbraw/zinc/59/00/53/569590053.db2.gz VINGXXWZLPQSHL-WEMUOSSPSA-N 0 0 474.517 3.283 50 5 JGBARN Cc1ccc(NC(=O)CCNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])nc1 ZINC000062580975 569611851 /nfs/dbraw/zinc/61/18/51/569611851.db2.gz XWRGLCZGGGHHBK-MRXNPFEDSA-N 0 0 461.544 3.160 50 5 JGBARN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000062595037 569612766 /nfs/dbraw/zinc/61/27/66/569612766.db2.gz JCXODJILJVFFCB-INIZCTEOSA-N 0 0 481.456 3.160 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000063709778 569615892 /nfs/dbraw/zinc/61/58/92/569615892.db2.gz KIWLUKPYKWAJTJ-UHFFFAOYSA-N 0 0 479.943 3.192 50 5 JGBARN COCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H](C)C3)n12 ZINC000034700265 569648872 /nfs/dbraw/zinc/64/88/72/569648872.db2.gz WNELYRQAZFQDFV-CQSZACIVSA-N 0 0 495.927 3.336 50 5 JGBARN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cccc([N+](=O)[O-])c2)CC3)c1 ZINC000034755569 569655826 /nfs/dbraw/zinc/65/58/26/569655826.db2.gz DUQCKJMHHQFMKQ-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN COc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1)CC2 ZINC000034755619 569656070 /nfs/dbraw/zinc/65/60/70/569656070.db2.gz LNEUQSJCCFGWRV-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C\c3ccccc3[N+](=O)[O-])sc2=N1 ZINC000034857428 569667506 /nfs/dbraw/zinc/66/75/06/569667506.db2.gz GKEAXXZFEIECCG-OXRZLYTFSA-N 0 0 469.544 3.157 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286340 569683941 /nfs/dbraw/zinc/68/39/41/569683941.db2.gz SFFJBPMAIACTJV-XMMPIXPASA-N 0 0 493.564 3.205 50 5 JGBARN COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC ZINC000035402848 569691306 /nfs/dbraw/zinc/69/13/06/569691306.db2.gz VTDVRSMJRDOZFM-LDADJPATSA-N 0 0 487.490 3.087 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccncc3)[C@@H]2C1 ZINC000035870435 569718260 /nfs/dbraw/zinc/71/82/60/569718260.db2.gz FGRSXPDLGHXXPK-URXFXBBRSA-N 0 0 473.533 3.182 50 5 JGBARN Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1 ZINC000089626387 569719129 /nfs/dbraw/zinc/71/91/29/569719129.db2.gz LPKWCPRZOOIWKJ-UHFFFAOYSA-N 0 0 468.535 3.001 50 5 JGBARN Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000089643162 569719416 /nfs/dbraw/zinc/71/94/16/569719416.db2.gz QQNXLCHOLCNNPW-UHFFFAOYSA-N 0 0 468.487 3.421 50 5 JGBARN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035887876 569721141 /nfs/dbraw/zinc/72/11/41/569721141.db2.gz SGIRHVFAOVEZOR-UHFFFAOYSA-N 0 0 476.493 3.463 50 5 JGBARN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12)N1CCc2ccccc2C1 ZINC000035894598 569723057 /nfs/dbraw/zinc/72/30/57/569723057.db2.gz ZEAUFDZRYOKMBA-UKILVPOCSA-N 0 0 469.545 3.442 50 5 JGBARN O=C(CNC(=O)C1CCCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947379 569734368 /nfs/dbraw/zinc/73/43/68/569734368.db2.gz FHMDTKLQMQKTPG-OAQYLSRUSA-N 0 0 465.466 3.487 50 5 JGBARN CC[C@H](C)NC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000096203566 569737605 /nfs/dbraw/zinc/73/76/05/569737605.db2.gz LQZQIPVNRQDHCB-AWEZNQCLSA-N 0 0 479.559 3.225 50 5 JGBARN O=C(NCc1ccccc1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251823 569758435 /nfs/dbraw/zinc/75/84/35/569758435.db2.gz AHIFMOUSRWVRDD-QHCPKHFHSA-N 0 0 450.539 3.228 50 5 JGBARN O=C(Nc1ccc2c(c1)OCO2)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311952 569759878 /nfs/dbraw/zinc/75/98/78/569759878.db2.gz PSEDYYCUXPAQIF-QHCPKHFHSA-N 0 0 480.521 3.279 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccc(C)cn4c3=O)n(Cc3ccco3)c2=N)cc1 ZINC000100677427 569766620 /nfs/dbraw/zinc/76/66/20/569766620.db2.gz ZIIWXODEMBPKOX-UHFFFAOYSA-N 0 0 460.515 3.220 50 5 JGBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100863324 569772752 /nfs/dbraw/zinc/77/27/52/569772752.db2.gz OHPRTYIFKULOJP-UHFFFAOYSA-N 0 0 486.553 3.327 50 5 JGBARN CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100877330 569773842 /nfs/dbraw/zinc/77/38/42/569773842.db2.gz JXFOXOFHIYZBPG-DQRAZIAOSA-N 0 0 453.432 3.022 50 5 JGBARN CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1coc2ccccc2c1=O ZINC000100877333 569773932 /nfs/dbraw/zinc/77/39/32/569773932.db2.gz LRUKMBLITDNQSB-DQRAZIAOSA-N 0 0 453.432 3.022 50 5 JGBARN N=c1c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000100944319 569777177 /nfs/dbraw/zinc/77/71/77/569777177.db2.gz UGWLADKOFYLGMX-UHFFFAOYSA-N 0 0 474.517 3.343 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C)c2c1[nH]c(=O)n(-c1ccc(Cl)cc1)c2=O ZINC000100977121 569778487 /nfs/dbraw/zinc/77/84/87/569778487.db2.gz MXKQGOFYUIIBMH-UHFFFAOYSA-N 0 0 453.842 3.140 50 5 JGBARN N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000101089715 569782194 /nfs/dbraw/zinc/78/21/94/569782194.db2.gz ZGBSXIGPKCUENM-UHFFFAOYSA-N 0 0 493.523 3.030 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccccc3)c2=N)cc1 ZINC000101143904 569784402 /nfs/dbraw/zinc/78/44/02/569784402.db2.gz ACUMJZXDESGJNS-UHFFFAOYSA-N 0 0 479.540 3.424 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1 ZINC000101158684 569784975 /nfs/dbraw/zinc/78/49/75/569784975.db2.gz JSWAZSCXKMJJLM-UHFFFAOYSA-N 0 0 483.503 3.255 50 5 JGBARN CCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)nnc1S[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000101896266 569807709 /nfs/dbraw/zinc/80/77/09/569807709.db2.gz MWRMOOQFBONWLI-SFHVURJKSA-N 0 0 497.581 3.303 50 5 JGBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 ZINC000040119625 569816647 /nfs/dbraw/zinc/81/66/47/569816647.db2.gz ZNCWXXBXTMYQNL-CQSZACIVSA-N 0 0 459.528 3.358 50 5 JGBARN CN(Cc1ccccc1)C(=O)N1CCN(c2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])CC1 ZINC000040135300 569817244 /nfs/dbraw/zinc/81/72/44/569817244.db2.gz GTNIZSIZAVHADY-UHFFFAOYSA-N 0 0 489.598 3.046 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149224 569818841 /nfs/dbraw/zinc/81/88/41/569818841.db2.gz AOOUJGFXFMYBBC-OALUTQOASA-N 0 0 486.573 3.130 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(c3nc4sccn4c3[N+](=O)[O-])C2)C1 ZINC000040149416 569818997 /nfs/dbraw/zinc/81/89/97/569818997.db2.gz FDTOLERDNBVLJX-LSDHHAIUSA-N 0 0 478.575 3.036 50 5 JGBARN O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 ZINC000040149400 569819045 /nfs/dbraw/zinc/81/90/45/569819045.db2.gz HUZRHBJKDOXCFY-HNNXBMFYSA-N 0 0 493.973 3.283 50 5 JGBARN COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000040150054 569819553 /nfs/dbraw/zinc/81/95/53/569819553.db2.gz QHAMGINTEZAUJU-IBGZPJMESA-N 0 0 462.890 3.321 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCO5)c(O)c23)cc1 ZINC000103602683 569836670 /nfs/dbraw/zinc/83/66/70/569836670.db2.gz BLLWKUZDXPENLR-RBBKRZOGSA-N 0 0 456.414 3.106 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccc([N+](=O)[O-])cc1 ZINC000104268174 569844314 /nfs/dbraw/zinc/84/43/14/569844314.db2.gz FKQXHSGGLZJAFP-AFXVXQJMSA-N 0 0 466.453 3.356 50 5 JGBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCc4cccnc4)[C@H]3C2)cc1 ZINC000104915523 569846761 /nfs/dbraw/zinc/84/67/61/569846761.db2.gz NWRCJKSRKQLIST-UKILVPOCSA-N 0 0 457.534 3.482 50 5 JGBARN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169677195 569868566 /nfs/dbraw/zinc/86/85/66/569868566.db2.gz VIVHBCCGVPWMSJ-AVRDEDQJSA-N 0 0 458.946 3.268 50 5 JGBARN O=C1N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2C12OCCCO2 ZINC000226760947 570038372 /nfs/dbraw/zinc/03/83/72/570038372.db2.gz QHIXSKUNCZNFQV-UHFFFAOYSA-N 0 0 492.454 3.330 50 5 JGBARN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1 ZINC000230060042 570044177 /nfs/dbraw/zinc/04/41/77/570044177.db2.gz TXPZSXRWIJIRNS-BKMJKUGQSA-N 0 0 484.468 3.490 50 5 JGBARN CC(=O)OC[C@@H]1O[C@@H]2Oc3c4ccccc4c4ccccc4c3O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000230221073 570046281 /nfs/dbraw/zinc/04/62/81/570046281.db2.gz BDOCHDAVPVRIFH-MBDAMEABSA-N 0 0 480.469 3.284 50 5 JGBARN O=C(CN1CCN(C(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CC1)N1CCCC1 ZINC000242167640 570053652 /nfs/dbraw/zinc/05/36/52/570053652.db2.gz WYFHOBDPZXFKOO-UHFFFAOYSA-N 0 0 454.552 3.126 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000245255026 570059865 /nfs/dbraw/zinc/05/98/65/570059865.db2.gz DRNYDDWCKMAVEX-RABNCREUSA-N 0 0 487.512 3.232 50 5 JGBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343761 570067486 /nfs/dbraw/zinc/06/74/86/570067486.db2.gz YYBKMYOSBZRISX-JOMPHRNESA-N 0 0 476.533 3.306 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000248126049 570074874 /nfs/dbraw/zinc/07/48/74/570074874.db2.gz HTTAJJBTILUYAS-YCAMKHIRSA-N 0 0 496.479 3.365 50 5 JGBARN CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 ZINC000248196038 570076078 /nfs/dbraw/zinc/07/60/78/570076078.db2.gz POLLIXAPEISBHW-XCBFCAQUSA-N 0 0 475.501 3.135 50 5 JGBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248340275 570078099 /nfs/dbraw/zinc/07/80/99/570078099.db2.gz UQMNCONZWQQSDX-XMODTWTHSA-N 0 0 480.908 3.296 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000252670809 570092225 /nfs/dbraw/zinc/09/22/25/570092225.db2.gz LSVKJFUKWXRCJA-NRFANRHFSA-N 0 0 463.515 3.015 50 5 JGBARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccc(F)c1 ZINC000252672169 570092775 /nfs/dbraw/zinc/09/27/75/570092775.db2.gz PKUVZUVVYCICJT-UHFFFAOYSA-N 0 0 462.481 3.425 50 5 JGBARN O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000000822839 193917926 /nfs/dbraw/zinc/91/79/26/193917926.db2.gz DWQBMHNLPUYCQJ-HDLCADABSA-N 0 0 496.475 3.213 50 5 JGBARN CN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)S(=O)(=O)c1ccc(Br)cc1 ZINC000001064902 194013569 /nfs/dbraw/zinc/01/35/69/194013569.db2.gz YPYVTYAPQRQJEP-UHFFFAOYSA-N 0 0 453.274 3.228 50 5 JGBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000001124910 194035544 /nfs/dbraw/zinc/03/55/44/194035544.db2.gz SMECNYDGNDCVIW-UHFFFAOYSA-N 0 0 455.492 3.377 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000001172258 194060821 /nfs/dbraw/zinc/06/08/21/194060821.db2.gz OHPKGWLGQJNABS-DUBROFONSA-N 0 0 489.509 3.453 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000001804174 194143351 /nfs/dbraw/zinc/14/33/51/194143351.db2.gz CCOIJSWJQINUQF-JKALPCAWSA-N 0 0 483.933 3.360 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1C ZINC000002922396 194169629 /nfs/dbraw/zinc/16/96/29/194169629.db2.gz XZDRWFGIVJETQM-ZDUSSCGKSA-N 0 0 499.549 3.337 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccc(F)cc1 ZINC000002957205 194180338 /nfs/dbraw/zinc/18/03/38/194180338.db2.gz KRNUSVULHDPPJZ-UHFFFAOYSA-N 0 0 482.493 3.320 50 5 JGBARN O=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)NC[C@H]1CCCO1 ZINC000002968974 194186828 /nfs/dbraw/zinc/18/68/28/194186828.db2.gz VBSGVRORYBYPNU-MRXNPFEDSA-N 0 0 464.507 3.240 50 5 JGBARN NS(=O)(=O)c1ccc(CCn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002970523 194188034 /nfs/dbraw/zinc/18/80/34/194188034.db2.gz BJSJWQPKQAEIRF-UHFFFAOYSA-N 0 0 496.570 3.487 50 5 JGBARN COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc([N+](=O)[O-])c1 ZINC000003297802 194271268 /nfs/dbraw/zinc/27/12/68/194271268.db2.gz HWQPOKDDNNXODR-UHFFFAOYSA-N 0 0 451.229 3.248 50 5 JGBARN CC(C)(C)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000003319366 194280417 /nfs/dbraw/zinc/28/04/17/194280417.db2.gz DYHUSVVOZRFGKV-UHFFFAOYSA-N 0 0 453.451 3.060 50 5 JGBARN O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000003389996 194311136 /nfs/dbraw/zinc/31/11/36/194311136.db2.gz YBMRXQJDSLUZQC-UHFFFAOYSA-N 0 0 459.402 3.307 50 5 JGBARN O=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C\c1ccc(I)cc1 ZINC000003663914 194356069 /nfs/dbraw/zinc/35/60/69/194356069.db2.gz XXCIKIVOWNCWHF-RZNTYIFUSA-N 0 0 465.159 3.452 50 5 JGBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1ccccc1 ZINC000004125348 194380661 /nfs/dbraw/zinc/38/06/61/194380661.db2.gz MNSZPMGIQBAQNQ-UHFFFAOYSA-N 0 0 453.568 3.422 50 5 JGBARN O=C([O-])[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000004148573 194381546 /nfs/dbraw/zinc/38/15/46/194381546.db2.gz XRNRFRJEHBUNPS-YGWSKSRPSA-N 0 0 489.459 3.250 50 5 JGBARN O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 ZINC000004199881 194384211 /nfs/dbraw/zinc/38/42/11/194384211.db2.gz UBTHPQRFRMYEDR-NRFANRHFSA-N 0 0 455.467 3.488 50 5 biogenic,in-vitro JGBARN CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000006600500 194432826 /nfs/dbraw/zinc/43/28/26/194432826.db2.gz KJYTUIDNQZSPJQ-UHFFFAOYSA-N 0 0 475.479 3.437 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000008425279 194443388 /nfs/dbraw/zinc/44/33/88/194443388.db2.gz HBOWQSKLFMOLNC-YMFQVDJJSA-N 0 0 463.515 3.015 50 5 JGBARN COc1ccc(NC(=O)COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 ZINC000009127650 194554467 /nfs/dbraw/zinc/55/44/67/194554467.db2.gz BNSROCJOYIZRAJ-UHFFFAOYSA-N 0 0 457.361 3.225 50 5 JGBARN COc1ccc(C2=NN(C(=O)COC(=O)c3cc([N+](=O)[O-])cnc3C)[C@H](c3ccco3)C2)cc1 ZINC000009244421 194628845 /nfs/dbraw/zinc/62/88/45/194628845.db2.gz RAMHCGNBDXTLAW-FQEVSTJZSA-N 0 0 464.434 3.435 50 5 JGBARN C[C@@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3 ZINC000009319169 194689650 /nfs/dbraw/zinc/68/96/50/194689650.db2.gz GUBIPGCMLHNXNI-ZDUSSCGKSA-N 0 0 458.426 3.257 50 5 JGBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCc3ccc(-n4cccn4)nc3)c([N+](=O)[O-])c2)C1 ZINC000009316231 194687677 /nfs/dbraw/zinc/68/76/77/194687677.db2.gz KVRCVVVULFDYJH-MRXNPFEDSA-N 0 0 456.528 3.208 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000009374756 194721659 /nfs/dbraw/zinc/72/16/59/194721659.db2.gz CKFQPTMUNIKVGX-KAOXLYBCSA-N 0 0 466.453 3.356 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1cccc2ccccc21 ZINC000009634295 194835588 /nfs/dbraw/zinc/83/55/88/194835588.db2.gz MUVZCABUAUUPPU-NFFVHWSESA-N 0 0 452.470 3.257 50 5 JGBARN O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009669680 194869860 /nfs/dbraw/zinc/86/98/60/194869860.db2.gz OAIJIZNIDVKXQU-UHFFFAOYSA-N 0 0 488.566 3.248 50 5 JGBARN Cc1nc2c3ccccc3n3c(CCCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3n2n1 ZINC000009860205 195000450 /nfs/dbraw/zinc/00/04/50/195000450.db2.gz FQJROBCRUOQTFM-UHFFFAOYSA-N 0 0 472.528 3.044 50 5 JGBARN CC1CCN(c2ccc(C(=O)NCc3ccccc3S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1 ZINC000009898523 195017126 /nfs/dbraw/zinc/01/71/26/195017126.db2.gz NKWMVXPXXHZJOZ-UHFFFAOYSA-N 0 0 460.556 3.011 50 5 JGBARN O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000009906291 195017947 /nfs/dbraw/zinc/01/79/47/195017947.db2.gz KXRAXNPUBYECRK-UHFFFAOYSA-N 0 0 452.511 3.319 50 5 JGBARN CCCNS(=O)(=O)c1cccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009891547 195015207 /nfs/dbraw/zinc/01/52/07/195015207.db2.gz KMQOKVUKSFJUQZ-UHFFFAOYSA-N 0 0 474.461 3.144 50 5 JGBARN O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009959707 195038358 /nfs/dbraw/zinc/03/83/58/195038358.db2.gz HHQJXNPXYVPTFW-UHFFFAOYSA-N 0 0 455.895 3.104 50 5 JGBARN O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012633750 195065587 /nfs/dbraw/zinc/06/55/87/195065587.db2.gz KVKAZPRWIZHULJ-UHFFFAOYSA-N 0 0 484.578 3.195 50 5 JGBARN Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1 ZINC000012747933 195103671 /nfs/dbraw/zinc/10/36/71/195103671.db2.gz HWCXPKJSINWJLE-UHFFFAOYSA-N 0 0 472.548 3.173 50 5 JGBARN CSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1[N+](=O)[O-] ZINC000012763110 195112170 /nfs/dbraw/zinc/11/21/70/195112170.db2.gz LQIAZYFKNLBUES-UHFFFAOYSA-N 0 0 475.592 3.342 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)cc1[N+](=O)[O-] ZINC000012764585 195112735 /nfs/dbraw/zinc/11/27/35/195112735.db2.gz WBSMQBLCFJTBTC-UHFFFAOYSA-N 0 0 489.481 3.149 50 5 JGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000012768539 195115943 /nfs/dbraw/zinc/11/59/43/195115943.db2.gz MRFCOCPSGWADKW-GFCCVEGCSA-N 0 0 490.494 3.015 50 5 JGBARN COc1ccc(OC)c(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1 ZINC000012782429 195125261 /nfs/dbraw/zinc/12/52/61/195125261.db2.gz IMHZDPKRLRIJKG-FQEVSTJZSA-N 0 0 478.885 3.446 50 5 JGBARN Cc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1Br ZINC000012824177 195150616 /nfs/dbraw/zinc/15/06/16/195150616.db2.gz QTVMSBWTXWBAJS-UHFFFAOYSA-N 0 0 478.299 3.298 50 5 JGBARN O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646292 195194984 /nfs/dbraw/zinc/19/49/84/195194984.db2.gz PDVHGCSIZZCKAT-UHFFFAOYSA-N 0 0 463.881 3.372 50 5 JGBARN Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677444 195202177 /nfs/dbraw/zinc/20/21/77/195202177.db2.gz HIMNTUAHFMKMEA-UHFFFAOYSA-N 0 0 488.504 3.285 50 5 JGBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ncccn2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000020900548 195241472 /nfs/dbraw/zinc/24/14/72/195241472.db2.gz POYYWEMOGRSBMT-UHFFFAOYSA-N 0 0 472.461 3.346 50 5 JGBARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2ccccc2[N+](=O)[O-])OCC3(C)C)c(=O)n(C)c1=O ZINC000020890451 195236943 /nfs/dbraw/zinc/23/69/43/195236943.db2.gz IILHLLOYJWWWCS-JOCHJYFZSA-N 0 0 460.490 3.469 50 5 JGBARN CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2CC)CC1 ZINC000020893355 195238103 /nfs/dbraw/zinc/23/81/03/195238103.db2.gz NRWXELVARKBWQX-UHFFFAOYSA-N 0 0 480.525 3.491 50 5 JGBARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000057584489 195351074 /nfs/dbraw/zinc/35/10/74/195351074.db2.gz NHUQXRZYXPQFJZ-UHFFFAOYSA-N 0 0 466.416 3.457 50 5 JGBARN Cc1nn2c(SCC(=O)NCc3cccc(C(F)(F)F)c3)nc3ccccc3c2nc1=O ZINC000058047136 195363514 /nfs/dbraw/zinc/36/35/14/195363514.db2.gz HYBKDIOTTBHCTM-UHFFFAOYSA-N 0 0 459.453 3.373 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000058087243 195364435 /nfs/dbraw/zinc/36/44/35/195364435.db2.gz JDEJBRIUQPWTMX-UHFFFAOYSA-N 0 0 461.953 3.053 50 5 JGBARN O=c1c(N2CCCC2)nc2ccc([N+](=O)[O-])cc2n1C[C@H](O)COc1ccc2ccccc2c1 ZINC000058167170 195370294 /nfs/dbraw/zinc/37/02/94/195370294.db2.gz KTONYJUPWICEGT-FQEVSTJZSA-N 0 0 460.490 3.498 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(Nc3cc(F)cc(N4CCCC4)c3)c([N+](=O)[O-])c2)CC1 ZINC000058222695 195374398 /nfs/dbraw/zinc/37/43/98/195374398.db2.gz LPKNGYWAERQPBE-UHFFFAOYSA-N 0 0 463.535 3.014 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C[C@H]3CCCO3)c2=N)cc1C ZINC000002890392 518189529 /nfs/dbraw/zinc/18/95/29/518189529.db2.gz CRSLXKSPYHQOKI-GOSISDBHSA-N 0 0 478.574 3.066 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1cn(-c2ccccc2)nn1 ZINC000065593094 519820022 /nfs/dbraw/zinc/82/00/22/519820022.db2.gz ZWLGWOMOHHPIOY-IBGZPJMESA-N 0 0 457.874 3.327 50 5 JGBARN CCCNC(=O)c1cc2ccc(OC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2oc1=O ZINC000002887480 519898413 /nfs/dbraw/zinc/89/84/13/519898413.db2.gz QXNNMTNZNOTYJZ-UHFFFAOYSA-N 0 0 455.379 3.277 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000002914706 520489978 /nfs/dbraw/zinc/48/99/78/520489978.db2.gz LSVKJFUKWXRCJA-FNGUVFISSA-N 0 0 463.515 3.015 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000022757902 520490875 /nfs/dbraw/zinc/49/08/75/520490875.db2.gz AYRZKHMEHMOYMW-SARUNTBLSA-N 0 0 497.529 3.087 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000008662313 520528182 /nfs/dbraw/zinc/52/81/82/520528182.db2.gz XVEUGMHPKXZMCM-QRQLOZEOSA-N 0 0 454.527 3.135 50 5 JGBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)SC(C(=O)OCC)=C(C)N2C ZINC000020442448 520545547 /nfs/dbraw/zinc/54/55/47/520545547.db2.gz BHXHUKDPWLYIHU-SFHVURJKSA-N 0 0 452.514 3.109 50 5 JGBARN CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N2CCOCC2)cc1 ZINC000016115108 520861917 /nfs/dbraw/zinc/86/19/17/520861917.db2.gz MDEBISOCYJIOJS-OQKWZONESA-N 0 0 453.495 3.403 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000013548308 520883864 /nfs/dbraw/zinc/88/38/64/520883864.db2.gz CLGKSYUBPOAEEQ-GXWFBMCDSA-N 0 0 487.512 3.232 50 5 JGBARN CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000006149072 521116414 /nfs/dbraw/zinc/11/64/14/521116414.db2.gz FLFDWEIYVNJOOG-GJZGRUSLSA-N 0 0 463.512 3.044 50 5 JGBARN CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OCC)c(OC)cc2[N+](=O)[O-])oc(C)c1C(C)=O ZINC000019356229 521409092 /nfs/dbraw/zinc/40/90/92/521409092.db2.gz DJMDFQGEFIYUFM-UHFFFAOYSA-N 0 0 492.437 3.078 50 5 JGBARN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)cc1 ZINC000020154989 521513166 /nfs/dbraw/zinc/51/31/66/521513166.db2.gz RQDUUSQZLGILNG-UHFFFAOYSA-N 0 0 477.477 3.147 50 5 JGBARN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000016183857 521615799 /nfs/dbraw/zinc/61/57/99/521615799.db2.gz BNLPIOYOEOROMU-UHFFFAOYSA-N 0 0 495.535 3.454 50 5 JGBARN COc1cc(-c2nc(-c3ccc(NC(=O)Cn4nc([N+](=O)[O-])cc4C)cc3)no2)cc(OC)c1OC ZINC000012446605 521901462 /nfs/dbraw/zinc/90/14/62/521901462.db2.gz IVNXJRPKRXEGQA-UHFFFAOYSA-N 0 0 494.464 3.481 50 5 JGBARN COc1cc(-c2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc(OC)c1OC ZINC000012418813 521901528 /nfs/dbraw/zinc/90/15/28/521901528.db2.gz UIUIFAJJUIYFFP-UHFFFAOYSA-N 0 0 480.437 3.173 50 5 JGBARN COC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000002855857 522091250 /nfs/dbraw/zinc/09/12/50/522091250.db2.gz BJNJAYDAMHULLJ-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN COc1ccc(CCNC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1OC ZINC000001915558 523962436 /nfs/dbraw/zinc/96/24/36/523962436.db2.gz VDQRDWZGXUSXBD-UHFFFAOYSA-N 0 0 494.529 3.409 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(OC)cc3)c2=N)cc1 ZINC000013514122 524065837 /nfs/dbraw/zinc/06/58/37/524065837.db2.gz ZAJLQKBCISPNKA-UHFFFAOYSA-N 0 0 495.539 3.124 50 5 JGBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)C3=O ZINC000023043238 524098933 /nfs/dbraw/zinc/09/89/33/524098933.db2.gz NCXVEXDTHMEIGS-QFIPXVFZSA-N 0 0 463.490 3.277 50 5 JGBARN COc1cccc([C@@H]2[C@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)N2CCOCC2)c1 ZINC000048232101 524132920 /nfs/dbraw/zinc/13/29/20/524132920.db2.gz HFIDGUTXYWGZKK-YADHBBJMSA-N 0 0 455.511 3.045 50 5 JGBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(Nc3cccc(Cn4cncn4)c3)c([N+](=O)[O-])c2)C1 ZINC000040149345 524244413 /nfs/dbraw/zinc/24/44/13/524244413.db2.gz QWHVHEQBUAACNR-MRXNPFEDSA-N 0 0 456.528 3.399 50 5 JGBARN COc1ccccc1OCC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000033553321 524658790 /nfs/dbraw/zinc/65/87/90/524658790.db2.gz HNGCFZKSDBTWEO-WOJGMQOQSA-N 0 0 491.909 3.488 50 5 JGBARN Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cccc([N+](=O)[O-])c4C)CC3)CC2=O)cc1 ZINC000009426615 524978630 /nfs/dbraw/zinc/97/86/30/524978630.db2.gz ITSFYFSMLMYPHT-IBGZPJMESA-N 0 0 464.522 3.442 50 5 JGBARN Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1C ZINC000008635131 525137046 /nfs/dbraw/zinc/13/70/46/525137046.db2.gz HDGYQLVCJLIUAS-FQEVSTJZSA-N 0 0 475.299 3.380 50 5 JGBARN CS(=O)(=O)c1ccc(NCCNC(=O)CSCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000016785099 525257783 /nfs/dbraw/zinc/25/77/83/525257783.db2.gz NVBGJWMDEWNGHZ-UHFFFAOYSA-N 0 0 457.961 3.113 50 5 JGBARN C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C1=O ZINC000008888794 525332401 /nfs/dbraw/zinc/33/24/01/525332401.db2.gz MKCHQZXEANQPRZ-GOSISDBHSA-N 0 0 481.690 3.416 50 5 JGBARN COc1cccc(-c2ccnc3c(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cnn32)c1 ZINC000034786533 525716628 /nfs/dbraw/zinc/71/66/28/525716628.db2.gz GCAVSZGLYMVRDV-UHFFFAOYSA-N 0 0 458.478 3.276 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)CC1 ZINC000008774912 526087895 /nfs/dbraw/zinc/08/78/95/526087895.db2.gz MIARGMZUGISONA-OAHLLOKOSA-N 0 0 493.513 3.013 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)n1CC(F)(F)F ZINC000016045563 526211020 /nfs/dbraw/zinc/21/10/20/526211020.db2.gz KWBCDSZIBBDDJC-UHFFFAOYSA-N 0 0 469.416 3.452 50 5 JGBARN Cc1nc(-c2ccc(CNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])o2)cs1 ZINC000016738069 526571087 /nfs/dbraw/zinc/57/10/87/526571087.db2.gz NFXBMAGLCHYJOL-UHFFFAOYSA-N 0 0 464.525 3.253 50 5 JGBARN O=C(COC(=O)[C@@H]1CC(=O)N(c2nc(-c3ccccc3)cs2)C1)c1cccc([N+](=O)[O-])c1 ZINC000013856792 526910435 /nfs/dbraw/zinc/91/04/35/526910435.db2.gz FMODGQOFQQNDEN-MRXNPFEDSA-N 0 0 451.460 3.497 50 5 JGBARN O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000002876418 526966090 /nfs/dbraw/zinc/96/60/90/526966090.db2.gz MWOMMHVHTKRFIU-UHFFFAOYSA-N 0 0 453.904 3.440 50 5 JGBARN O=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000012249905 527006855 /nfs/dbraw/zinc/00/68/55/527006855.db2.gz MEAREUYVANSYDE-KRWDZBQOSA-N 0 0 465.487 3.319 50 5 JGBARN O=[N+]([O-])C(Br)(Br)CCC(Br)(Br)[N+](=O)[O-] ZINC000004403757 527319350 /nfs/dbraw/zinc/31/93/50/527319350.db2.gz GSQZNEWFQMFWDB-UHFFFAOYSA-N 0 0 463.702 3.207 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC[C@@H]1CCCO1 ZINC000008666159 527362192 /nfs/dbraw/zinc/36/21/92/527362192.db2.gz YNRXTFFBNKAZIK-SFHVURJKSA-N 0 0 480.974 3.350 50 5 aggregator JGBARN Cn1ncc([N+](=O)[O-])c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 ZINC000002781205 527576213 /nfs/dbraw/zinc/57/62/13/527576213.db2.gz XYMQDADAXCYGKN-UHFFFAOYSA-N 0 0 468.322 3.448 50 5 JGBARN COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000827608 553789262 /nfs/dbraw/zinc/78/92/62/553789262.db2.gz YCZVJAZCRDJOHM-UHFFFAOYSA-N 0 0 499.545 3.466 50 5 JGBARN COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000000971818 553887848 /nfs/dbraw/zinc/88/78/48/553887848.db2.gz MWPKAMXUELIEIL-NRFANRHFSA-N 0 0 488.452 3.237 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000002058958 554015620 /nfs/dbraw/zinc/01/56/20/554015620.db2.gz HBOWQSKLFMOLNC-FNGUVFISSA-N 0 0 463.515 3.015 50 5 JGBARN O=C(COC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000002062994 554018694 /nfs/dbraw/zinc/01/86/94/554018694.db2.gz AUDOSDRWJOKOEH-UHFFFAOYSA-N 0 0 475.369 3.343 50 5 JGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000002462842 554223880 /nfs/dbraw/zinc/22/38/80/554223880.db2.gz BHIMLGSBCGNBBO-LEWJYISDSA-N 0 0 461.405 3.495 50 5 JGBARN O=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)NC1CC1 ZINC000002501118 554229340 /nfs/dbraw/zinc/22/93/40/554229340.db2.gz MOGBNJGGWRICER-UHFFFAOYSA-N 0 0 454.489 3.376 50 5 JGBARN CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2ccccc21 ZINC000002626555 554250225 /nfs/dbraw/zinc/25/02/25/554250225.db2.gz GWQDDVFHIXNYFG-UHFFFAOYSA-N 0 0 470.457 3.358 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002633033 554254431 /nfs/dbraw/zinc/25/44/31/554254431.db2.gz NXBSWUDUTAXTLN-GOSISDBHSA-N 0 0 456.480 3.141 50 5 JGBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000002658626 554273192 /nfs/dbraw/zinc/27/31/92/554273192.db2.gz XVRYCTGRVMCTGT-UHFFFAOYSA-N 0 0 499.785 3.435 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccccc1C ZINC000002690491 554285967 /nfs/dbraw/zinc/28/59/67/554285967.db2.gz YBMKZYSWESQTFZ-UHFFFAOYSA-N 0 0 478.530 3.489 50 5 JGBARN CCOC(=O)c1c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)sc2c1CCCC2 ZINC000002838225 554371095 /nfs/dbraw/zinc/37/10/95/554371095.db2.gz JNBOGVUGYFJLEQ-UHFFFAOYSA-N 0 0 481.552 3.117 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O ZINC000002844588 554375133 /nfs/dbraw/zinc/37/51/33/554375133.db2.gz GXOQZKKQXFGJRV-UHFFFAOYSA-N 0 0 496.545 3.238 50 5 JGBARN COc1ccc(CC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000002847809 554376679 /nfs/dbraw/zinc/37/66/79/554376679.db2.gz AQEBVBPMLAJRJD-UHFFFAOYSA-N 0 0 463.493 3.083 50 5 JGBARN COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000002867052 554392229 /nfs/dbraw/zinc/39/22/29/554392229.db2.gz WROKBCDCKQPAGI-HNNXBMFYSA-N 0 0 498.565 3.191 50 5 JGBARN Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002875381 554398020 /nfs/dbraw/zinc/39/80/20/554398020.db2.gz TVDAPNRVRKAVTI-UHFFFAOYSA-N 0 0 455.492 3.399 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O ZINC000002885317 554406121 /nfs/dbraw/zinc/40/61/21/554406121.db2.gz HDHLLEHXBNGSIE-UHFFFAOYSA-N 0 0 492.735 3.424 50 5 JGBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000002886115 554406462 /nfs/dbraw/zinc/40/64/62/554406462.db2.gz FCUFPWKUKWRVNW-CYBMUJFWSA-N 0 0 468.329 3.397 50 5 JGBARN CCOc1ccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])c3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000008434995 554586992 /nfs/dbraw/zinc/58/69/92/554586992.db2.gz MCKHQOZUVGQYBT-UHFFFAOYSA-N 0 0 472.370 3.437 50 5 JGBARN O=C(Nc1nccc(-c2ccc(OC(F)F)cc2)n1)c1[nH]nc([N+](=O)[O-])c1Br ZINC000008782512 554679616 /nfs/dbraw/zinc/67/96/16/554679616.db2.gz XUKLAVJOTRPPJX-UHFFFAOYSA-N 0 0 455.175 3.391 50 5 JGBARN Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000008826463 554716312 /nfs/dbraw/zinc/71/63/12/554716312.db2.gz KLVRJSVPOZJFKY-QGZVFWFLSA-N 0 0 493.520 3.177 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000008834811 554733006 /nfs/dbraw/zinc/73/30/06/554733006.db2.gz MYJFPEZEIOFBBQ-WVWKGNOCSA-N 0 0 493.541 3.104 50 5 JGBARN O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000008855101 554750764 /nfs/dbraw/zinc/75/07/64/554750764.db2.gz SMGPCZNMHXJSSK-UHFFFAOYSA-N 0 0 475.343 3.156 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c([N+](=O)[O-])c1 ZINC000008888785 554779894 /nfs/dbraw/zinc/77/98/94/554779894.db2.gz WDSWWZZXNDZQSM-LJQANCHMSA-N 0 0 461.272 3.071 50 5 JGBARN COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000009042746 554869615 /nfs/dbraw/zinc/86/96/15/554869615.db2.gz NDHZJEXZWCZQBW-UHFFFAOYSA-N 0 0 485.928 3.272 50 5 JGBARN Nc1ccc([N+](=O)[O-])cc1N(CC(=O)c1ccc(Cl)cc1)S(=O)(=O)C12CCN(CC1)CC2 ZINC000009086706 554889002 /nfs/dbraw/zinc/88/90/02/554889002.db2.gz XVOSFAOSHYURTK-UHFFFAOYSA-N 0 0 478.958 3.088 50 5 JGBARN Cc1noc(C)c1CSCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000009128442 554925317 /nfs/dbraw/zinc/92/53/17/554925317.db2.gz LZJFTFYITVDWBM-UHFFFAOYSA-N 0 0 468.538 3.361 50 5 JGBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21 ZINC000009130838 554931148 /nfs/dbraw/zinc/93/11/48/554931148.db2.gz RVVLHPNNSNGWQT-UHFFFAOYSA-N 0 0 487.490 3.300 50 5 JGBARN COc1ccc(CCn2cc3c(c2-c2ccc(C)c([N+](=O)[O-])c2)c(=O)n(C)c(=O)n3C)cc1OC ZINC000009137542 554933100 /nfs/dbraw/zinc/93/31/00/554933100.db2.gz CYXCCKNDGSWQCO-UHFFFAOYSA-N 0 0 478.505 3.182 50 5 JGBARN COc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1CNC(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000009184841 554957020 /nfs/dbraw/zinc/95/70/20/554957020.db2.gz HWYSRAVPVGJYQW-UHFFFAOYSA-N 0 0 474.473 3.456 50 5 JGBARN O=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009187062 554959371 /nfs/dbraw/zinc/95/93/71/554959371.db2.gz TVKPSNPXSOEXLJ-UHFFFAOYSA-N 0 0 450.476 3.222 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@H](c2ccc(O)cc2)OCC3(C)C)c(=O)n(C)c1=O ZINC000009216281 554984467 /nfs/dbraw/zinc/98/44/67/554984467.db2.gz NBPVUXOFRSMCHI-QFIPXVFZSA-N 0 0 476.489 3.174 50 5 JGBARN Cc1sc2nc(CS[C@@H](C)C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C ZINC000009284938 555058697 /nfs/dbraw/zinc/05/86/97/555058697.db2.gz HQAANCKBHBOVMC-HNNXBMFYSA-N 0 0 487.607 3.480 50 5 JGBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2[N+](=O)[O-])C1 ZINC000009335293 555102957 /nfs/dbraw/zinc/10/29/57/555102957.db2.gz GVVZGWDNHIWMOW-HUUCEWRRSA-N 0 0 467.478 3.448 50 5 JGBARN O=C(c1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 ZINC000009357326 555122121 /nfs/dbraw/zinc/12/21/21/555122121.db2.gz VGULNLHYUPZCCO-HNNXBMFYSA-N 0 0 453.314 3.187 50 5 JGBARN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000009358470 555122821 /nfs/dbraw/zinc/12/28/21/555122821.db2.gz HTUGJFDWWQYXQB-OAQYLSRUSA-N 0 0 471.579 3.477 50 5 JGBARN O=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1 ZINC000009382097 555146157 /nfs/dbraw/zinc/14/61/57/555146157.db2.gz OEDIJNBVLNOPTP-UHFFFAOYSA-N 0 0 470.898 3.089 50 5 JGBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1nccs1 ZINC000009404961 555163604 /nfs/dbraw/zinc/16/36/04/555163604.db2.gz QYXWXEVOVCZASS-UHFFFAOYSA-N 0 0 495.546 3.293 50 5 JGBARN O=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl ZINC000009441297 555212141 /nfs/dbraw/zinc/21/21/41/555212141.db2.gz HFIDGNXAOYZAJT-UHFFFAOYSA-N 0 0 495.197 3.227 50 5 JGBARN CCOC(=O)C1CCN(C(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1 ZINC000009475109 555257211 /nfs/dbraw/zinc/25/72/11/555257211.db2.gz PVSYGUJALWQVQJ-UHFFFAOYSA-N 0 0 458.312 3.026 50 5 JGBARN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[N+]4(CCCC4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000009477558 555258603 /nfs/dbraw/zinc/25/86/03/555258603.db2.gz OHVZRLSDNKPEEQ-UHFFFAOYSA-O 0 0 467.477 3.167 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C ZINC000009507374 555291821 /nfs/dbraw/zinc/29/18/21/555291821.db2.gz HDRZXKBDOCTHLP-UHFFFAOYSA-N 0 0 462.528 3.137 50 5 JGBARN Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000009510154 555299182 /nfs/dbraw/zinc/29/91/82/555299182.db2.gz VVBBZGBQYFNKAR-UHFFFAOYSA-N 0 0 469.475 3.500 50 5 JGBARN CCOc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000009517537 555310216 /nfs/dbraw/zinc/31/02/16/555310216.db2.gz RZATTYRDJYWDFB-UHFFFAOYSA-N 0 0 479.518 3.293 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000013141179 555338201 /nfs/dbraw/zinc/33/82/01/555338201.db2.gz FWLMPDNMTVRMFV-UHFFFAOYSA-N 0 0 486.594 3.286 50 5 JGBARN O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013145566 555342856 /nfs/dbraw/zinc/34/28/56/555342856.db2.gz MQWZADHNCTYVDF-UHFFFAOYSA-N 0 0 469.498 3.346 50 5 JGBARN COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c2ccco2)cc1 ZINC000009569357 555367026 /nfs/dbraw/zinc/36/70/26/555367026.db2.gz XOWQQSSPNFIREW-NRFANRHFSA-N 0 0 490.490 3.159 50 5 JGBARN O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1cc([N+](=O)[O-])ccc1F ZINC000009669360 555383331 /nfs/dbraw/zinc/38/33/31/555383331.db2.gz XQVFQNXAPULQAY-UHFFFAOYSA-N 0 0 458.353 3.339 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C ZINC000013424591 555398681 /nfs/dbraw/zinc/39/86/81/555398681.db2.gz GAHFOPZPKZTWQX-UHFFFAOYSA-N 0 0 458.456 3.250 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1 ZINC000013514184 555485077 /nfs/dbraw/zinc/48/50/77/555485077.db2.gz HGFJTDWYFJMQQZ-UHFFFAOYSA-N 0 0 474.517 3.457 50 5 JGBARN O=c1c2cc3cc4c(cc3cc2c(=O)n1-c1cccc(F)c1)c(=O)n(-c1cccc(F)c1)c4=O ZINC000019878192 555524399 /nfs/dbraw/zinc/52/43/99/555524399.db2.gz POVQIDMWKWWGEF-UHFFFAOYSA-N 0 0 454.388 3.322 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000013606862 555530930 /nfs/dbraw/zinc/53/09/30/555530930.db2.gz PELVCMHDFSMXKJ-RZTXVSJASA-N 0 0 458.474 3.374 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)C)c3)CC2)cc1 ZINC000009971657 555570044 /nfs/dbraw/zinc/57/00/44/555570044.db2.gz LGHOCMQLEHEHRY-UHFFFAOYSA-N 0 0 475.571 3.132 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000009980069 555581129 /nfs/dbraw/zinc/58/11/29/555581129.db2.gz TWVXCPXFVRBGFR-VWLOTQADSA-N 0 0 474.473 3.232 50 5 JGBARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1C ZINC000009984511 555583999 /nfs/dbraw/zinc/58/39/99/555583999.db2.gz WBEQCBJXOWDGPQ-OAHLLOKOSA-N 0 0 463.512 3.118 50 5 JGBARN O=C(Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1ccco1 ZINC000010035079 555602465 /nfs/dbraw/zinc/60/24/65/555602465.db2.gz YDKZRHDDKJWPBK-UHFFFAOYSA-N 0 0 495.517 3.404 50 5 JGBARN O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000013856824 555635493 /nfs/dbraw/zinc/63/54/93/555635493.db2.gz HYBABMVNEUQVHP-CALCHBBNSA-N 0 0 467.865 3.440 50 5 JGBARN O=C(CCCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010219017 555652015 /nfs/dbraw/zinc/65/20/15/555652015.db2.gz JJNVMSASISJNTJ-UHFFFAOYSA-N 0 0 492.554 3.246 50 5 JGBARN O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c2c1Nc1nnnn1[C@H]2c1cccc(Br)c1 ZINC000010296429 555675794 /nfs/dbraw/zinc/67/57/94/555675794.db2.gz GPJSLNZXAQDJIY-INIZCTEOSA-N 0 0 467.243 3.201 50 5 JGBARN O=C(CCCn1c(=O)c2sccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCc1ccccc1 ZINC000010433616 555707781 /nfs/dbraw/zinc/70/77/81/555707781.db2.gz QGEXPPCGDJGEFA-UHFFFAOYSA-N 0 0 478.530 3.278 50 5 JGBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(C(F)(F)F)n(C)n1 ZINC000020214588 555709965 /nfs/dbraw/zinc/70/99/65/555709965.db2.gz SPVBJROEUHLGPV-UHFFFAOYSA-N 0 0 455.422 3.356 50 5 JGBARN CCOC(=O)C1=C(COC(=O)CSc2ccccc2[N+](=O)[O-])NC(=O)N[C@H]1c1cccs1 ZINC000010960226 555749260 /nfs/dbraw/zinc/74/92/60/555749260.db2.gz DTJWCVQZTVLCMC-SFHVURJKSA-N 0 0 477.520 3.163 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000011757757 555809065 /nfs/dbraw/zinc/80/90/65/555809065.db2.gz JVXRTBCBTBFEQN-UHFFFAOYSA-N 0 0 476.580 3.371 50 5 JGBARN CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)co2)s1 ZINC000015391428 555902795 /nfs/dbraw/zinc/90/27/95/555902795.db2.gz CCKSKDPJPMFOHW-UHFFFAOYSA-N 0 0 462.465 3.178 50 5 JGBARN Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000015446770 555909502 /nfs/dbraw/zinc/90/95/02/555909502.db2.gz WHOCLUXBYOKVHT-UHFFFAOYSA-N 0 0 454.922 3.390 50 5 JGBARN CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1[N+](=O)[O-] ZINC000015554342 555915511 /nfs/dbraw/zinc/91/55/11/555915511.db2.gz YDISTWCRSWGXBR-UHFFFAOYSA-N 0 0 473.551 3.019 50 5 JGBARN O=[N+]([O-])c1ccc(NCc2ccccc2OC(F)(F)F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012528287 555996929 /nfs/dbraw/zinc/99/69/29/555996929.db2.gz KWQPCMPRXBJEEA-UHFFFAOYSA-N 0 0 461.418 3.126 50 5 JGBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CCN(CCOc2ccccc2)CC1 ZINC000023076451 556005167 /nfs/dbraw/zinc/00/51/67/556005167.db2.gz SGZSCTUYVRECGG-VQHVLOKHSA-N 0 0 473.913 3.028 50 5 JGBARN COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cc1 ZINC000015837765 556021251 /nfs/dbraw/zinc/02/12/51/556021251.db2.gz ODXLZNYFLQURBA-UHFFFAOYSA-N 0 0 462.509 3.032 50 5 JGBARN NS(=O)(=O)c1ccc(CN[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012551476 556033287 /nfs/dbraw/zinc/03/32/87/556033287.db2.gz QUIYQLYPLUOXAM-FQEVSTJZSA-N 0 0 474.926 3.365 50 5 JGBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012556359 556042464 /nfs/dbraw/zinc/04/24/64/556042464.db2.gz IQHDEBWIPOYUNQ-NRFANRHFSA-N 0 0 450.536 3.479 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000015881687 556053839 /nfs/dbraw/zinc/05/38/39/556053839.db2.gz ISZGXIYRWODWBB-OAQYLSRUSA-N 0 0 474.514 3.169 50 5 JGBARN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015935285 556073117 /nfs/dbraw/zinc/07/31/17/556073117.db2.gz ACCJQPCURONANU-UHFFFAOYSA-N 0 0 458.496 3.078 50 5 JGBARN COc1ccc(OCCN2CCN(CC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2)cc1 ZINC000023936769 556103051 /nfs/dbraw/zinc/10/30/51/556103051.db2.gz FNMAUKODWKBVBY-UHFFFAOYSA-N 0 0 497.577 3.362 50 5 JGBARN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016000946 556105709 /nfs/dbraw/zinc/10/57/09/556105709.db2.gz OHWMQSUALPPHJK-LUCIHVKJSA-N 0 0 480.908 3.296 50 5 JGBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000012785163 556112320 /nfs/dbraw/zinc/11/23/20/556112320.db2.gz HFLHEMPLZMLFIQ-CYBMUJFWSA-N 0 0 477.447 3.487 50 5 JGBARN C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000024398064 556130910 /nfs/dbraw/zinc/13/09/10/556130910.db2.gz JTGVSSIOZUAQMD-CQSZACIVSA-N 0 0 454.508 3.495 50 5 JGBARN COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000024497160 556132741 /nfs/dbraw/zinc/13/27/41/556132741.db2.gz UFWXRPWZRPZZRG-UHFFFAOYSA-N 0 0 463.437 3.098 50 5 JGBARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 ZINC000025051981 556174887 /nfs/dbraw/zinc/17/48/87/556174887.db2.gz OPGCGWQJDXWETK-UHFFFAOYSA-N 0 0 487.538 3.157 50 5 JGBARN O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012995887 556188733 /nfs/dbraw/zinc/18/87/33/556188733.db2.gz DJXPBHGDSBSLAG-UHFFFAOYSA-N 0 0 457.533 3.470 50 5 JGBARN O=c1oc2ccc([N+](=O)[O-])cc2n1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000013008023 556199422 /nfs/dbraw/zinc/19/94/22/556199422.db2.gz OCRLYVYNVRBGCU-UHFFFAOYSA-N 0 0 457.796 3.350 50 5 JGBARN CC(=O)O[C@H]1[C@H](Oc2ccc3c(c2)oc2ccccc2c3=O)SC[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000025781825 556233980 /nfs/dbraw/zinc/23/39/80/556233980.db2.gz OMXXUYDVBRYTBW-GNLZIIPMSA-N 0 0 486.498 3.193 50 5 JGBARN C[C@@H]1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2ccccc2S1 ZINC000013038653 556237368 /nfs/dbraw/zinc/23/73/68/556237368.db2.gz OWMLXKUANZZDSN-CYBMUJFWSA-N 0 0 464.521 3.073 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccs1 ZINC000017296810 556251703 /nfs/dbraw/zinc/25/17/03/556251703.db2.gz GITZCWSESIQZSR-OVQNLSTOSA-N 0 0 481.555 3.433 50 5 JGBARN COc1ccc(CC(=O)NCCN2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000013060239 556255891 /nfs/dbraw/zinc/25/58/91/556255891.db2.gz WWEQGNUXGFDCEG-UNOMPAQXSA-N 0 0 471.491 3.007 50 5 JGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000026963208 556266543 /nfs/dbraw/zinc/26/65/43/556266543.db2.gz YJJBNANEIFAFLK-UHFFFAOYSA-N 0 0 466.446 3.395 50 5 JGBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000018120880 556290290 /nfs/dbraw/zinc/29/02/90/556290290.db2.gz AAXSHIZYBXAEFI-VSKRKVRLSA-N 0 0 461.430 3.360 50 5 JGBARN CCN(CC)C(=O)Cn1cnc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c(C)c2c1=O ZINC000027534446 556293745 /nfs/dbraw/zinc/29/37/45/556293745.db2.gz DKTMVYTZUPAKMC-UHFFFAOYSA-N 0 0 457.512 3.104 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c([N+](=O)[O-])c1 ZINC000018174461 556298418 /nfs/dbraw/zinc/29/84/18/556298418.db2.gz ZIUJQTVCWZFPCU-UHFFFAOYSA-N 0 0 497.524 3.258 50 5 JGBARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013109288 556307757 /nfs/dbraw/zinc/30/77/57/556307757.db2.gz CAVXRFQYIZNJBX-NSHDSACASA-N 0 0 490.321 3.140 50 5 JGBARN CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCNc1ccccc1[N+](=O)[O-] ZINC000028028921 556312876 /nfs/dbraw/zinc/31/28/76/556312876.db2.gz UJVVAEXGFZENHP-JOCHJYFZSA-N 0 0 470.551 3.279 50 5 JGBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1ccc(F)cc1 ZINC000018245049 556315641 /nfs/dbraw/zinc/31/56/41/556315641.db2.gz GZELVHYNZOHHMS-KDURUIRLSA-N 0 0 453.426 3.149 50 5 JGBARN CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000018276629 556318371 /nfs/dbraw/zinc/31/83/71/556318371.db2.gz PNTWPESAOVMCAJ-HXUWFJFHSA-N 0 0 492.454 3.466 50 5 JGBARN CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1cn(Cc2ccccc2)c2ccccc12 ZINC000019324645 556341437 /nfs/dbraw/zinc/34/14/37/556341437.db2.gz GPNKQSKNGTWCRG-UHFFFAOYSA-N 0 0 461.522 3.390 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)O[C@H](C(=O)N1CCCC1)c1ccccc1 ZINC000019431471 556348548 /nfs/dbraw/zinc/34/85/48/556348548.db2.gz YBRQJHIFUNNHBU-NRFANRHFSA-N 0 0 453.451 3.190 50 5 JGBARN O=[N+]([O-])c1cc(F)ccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000030762244 556374522 /nfs/dbraw/zinc/37/45/22/556374522.db2.gz CAOWTEJANPYLQU-UHFFFAOYSA-N 0 0 450.311 3.069 50 5 JGBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000032777275 556492255 /nfs/dbraw/zinc/49/22/55/556492255.db2.gz LSMBFYUTJXYSMR-UHFFFAOYSA-N 0 0 462.509 3.251 50 5 JGBARN C[C@@H](NC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)c1cc2ccccc2o1 ZINC000032831862 556506323 /nfs/dbraw/zinc/50/63/23/556506323.db2.gz WJJDCKCJFIXZLN-CQSZACIVSA-N 0 0 458.434 3.114 50 5 JGBARN O=C(NC1CC1)c1ccc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000032869529 556517515 /nfs/dbraw/zinc/51/75/15/556517515.db2.gz VUQXHJCKOQABPP-UHFFFAOYSA-N 0 0 498.483 3.017 50 5 JGBARN COc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1[N+](=O)[O-] ZINC000032876318 556519101 /nfs/dbraw/zinc/51/91/01/556519101.db2.gz WFCIGLNSJYHCPG-UHFFFAOYSA-N 0 0 460.508 3.391 50 5 JGBARN CC1CCN(c2nnc(SC[C@@H](O)COc3cccc([N+](=O)[O-])c3)n2C[C@H]2CCCO2)CC1 ZINC000032888263 556522835 /nfs/dbraw/zinc/52/28/35/556522835.db2.gz PBOMUAMRZHTUCH-AZUAARDMSA-N 0 0 477.587 3.134 50 5 JGBARN Cc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000032892812 556524529 /nfs/dbraw/zinc/52/45/29/556524529.db2.gz ASUHOIXATMESLA-KRWDZBQOSA-N 0 0 450.499 3.098 50 5 JGBARN C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1 ZINC000032927320 556544594 /nfs/dbraw/zinc/54/45/94/556544594.db2.gz YFCOLKNJOJURSQ-SJORKVTESA-N 0 0 450.499 3.351 50 5 JGBARN C[C@H](c1nc(-c2ccccc2)no1)N1CCN([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000032927326 556544619 /nfs/dbraw/zinc/54/46/19/556544619.db2.gz YFCOLKNJOJURSQ-DLBZAZTESA-N 0 0 450.499 3.351 50 5 JGBARN C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1 ZINC000032927322 556544625 /nfs/dbraw/zinc/54/46/25/556544625.db2.gz YFCOLKNJOJURSQ-IRXDYDNUSA-N 0 0 450.499 3.351 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000008691884 562954230 /nfs/dbraw/zinc/95/42/30/562954230.db2.gz WKGMQAHAGOHZDK-UHFFFAOYSA-N 0 0 474.417 3.341 50 5 aggregator JGBARN O=C(c1ccccc1)c1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c([N+](=O)[O-])c1 ZINC000008705882 569594168 /nfs/dbraw/zinc/59/41/68/569594168.db2.gz KIDNHOWOJQPVGM-UHFFFAOYSA-N 0 0 469.501 3.385 50 5 JGBARN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008707084 569594694 /nfs/dbraw/zinc/59/46/94/569594694.db2.gz KOMSMOCQIITCFV-MRXNPFEDSA-N 0 0 455.389 3.022 50 5 JGBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000008718841 569597245 /nfs/dbraw/zinc/59/72/45/569597245.db2.gz YWCRWDLVRZTDNB-MRXNPFEDSA-N 0 0 466.588 3.306 50 5 JGBARN CN(C)[C@@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1c(F)cccc1Cl ZINC000032983723 569606983 /nfs/dbraw/zinc/60/69/83/569606983.db2.gz IJBMPUWDYOSKMJ-IBGZPJMESA-N 0 0 450.898 3.257 50 5 JGBARN COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2ccc([N+](=O)[O-])cc2)n(C)c(=O)n(C)c3=O)cc1 ZINC000064787691 569628070 /nfs/dbraw/zinc/62/80/70/569628070.db2.gz UTLSYZDRADLOOQ-HSZRJFAPSA-N 0 0 490.516 3.477 50 5 JGBARN O=C(N[C@@H](N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000033928840 569637835 /nfs/dbraw/zinc/63/78/35/569637835.db2.gz DKARRXHRHDLABI-UHYGZKCKSA-N 0 0 485.755 3.302 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2Cl)c(=O)n1C[C@@H]1CCCO1 ZINC000034694121 569647108 /nfs/dbraw/zinc/64/71/08/569647108.db2.gz NEECCYWREUVKES-KRWDZBQOSA-N 0 0 481.896 3.138 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)c(=O)n1C[C@H]1CCCO1 ZINC000034694220 569647180 /nfs/dbraw/zinc/64/71/80/569647180.db2.gz BZFKDRXXFRNOMA-LJQANCHMSA-N 0 0 481.896 3.138 50 5 JGBARN Cc1cc2nnc(Sc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])n2c2ccccc12 ZINC000034859016 569667690 /nfs/dbraw/zinc/66/76/90/569667690.db2.gz RJCPXURQZNLWQI-UHFFFAOYSA-N 0 0 498.590 3.186 50 5 JGBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 ZINC000035355241 569682031 /nfs/dbraw/zinc/68/20/31/569682031.db2.gz XYQAASMBCYOOQH-QHCPKHFHSA-N 0 0 490.582 3.111 50 5 JGBARN O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000035870255 569718168 /nfs/dbraw/zinc/71/81/68/569718168.db2.gz XMSGBVUVTLDJNT-LADGPHEKSA-N 0 0 457.534 3.216 50 5 JGBARN O=C(Cc1ccccc1)NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000095470757 569723318 /nfs/dbraw/zinc/72/33/18/569723318.db2.gz JWOKHGSWCUPQGH-UHFFFAOYSA-N 0 0 454.236 3.380 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)C(C)C ZINC000035960296 569736269 /nfs/dbraw/zinc/73/62/69/569736269.db2.gz JHYGXGDQZXCTCX-HSZRJFAPSA-N 0 0 482.537 3.412 50 5 JGBARN O=C(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CCN(CCOc2ccccc2)CC1 ZINC000096931122 569743828 /nfs/dbraw/zinc/74/38/28/569743828.db2.gz SGZSCTUYVRECGG-CLFYSBASSA-N 0 0 473.913 3.028 50 5 JGBARN Cc1cc(NC(=O)CSc2nc3cc(F)ccc3c3nc(=O)c(-c4ccccc4)nn23)no1 ZINC000097105519 569744164 /nfs/dbraw/zinc/74/41/64/569744164.db2.gz VVWKHSTVNWAKRN-UHFFFAOYSA-N 0 0 462.466 3.471 50 5 JGBARN COC(=O)Cn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100876381 569773633 /nfs/dbraw/zinc/77/36/33/569773633.db2.gz FJWSHCSOSWTMQC-ICFOKQHNSA-N 0 0 456.299 3.349 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccccc3)c2=N)cc1 ZINC000100297284 569756969 /nfs/dbraw/zinc/75/69/69/569756969.db2.gz QKHLVDSBGADEIH-UHFFFAOYSA-N 0 0 456.527 3.318 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccccc3)c2=N)cc1 ZINC000101080217 569781793 /nfs/dbraw/zinc/78/17/93/569781793.db2.gz APMHAUXGTHQWRF-UHFFFAOYSA-N 0 0 479.540 3.310 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(C)cc3)c2=N)cc1 ZINC000101084941 569781887 /nfs/dbraw/zinc/78/18/87/569781887.db2.gz IOEWYCKAWYOYJR-UHFFFAOYSA-N 0 0 479.540 3.424 50 5 JGBARN CC(C)OCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccccn1c2=O ZINC000101087723 569782012 /nfs/dbraw/zinc/78/20/12/569782012.db2.gz DQTMLYPCFMEUKL-SFHVURJKSA-N 0 0 459.550 3.435 50 5 JGBARN Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c2nc2ccccn2c3=O)cc1 ZINC000101091943 569782120 /nfs/dbraw/zinc/78/21/20/569782120.db2.gz RYKXTCAFPCSSED-UHFFFAOYSA-N 0 0 493.523 3.144 50 5 JGBARN CCCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101152965 569784738 /nfs/dbraw/zinc/78/47/38/569784738.db2.gz BMJQXLJSYWEFKK-UHFFFAOYSA-N 0 0 459.550 3.218 50 5 JGBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3cccnc3)c2=N)cc1 ZINC000101158601 569784977 /nfs/dbraw/zinc/78/49/77/569784977.db2.gz ALSROPPEJMWMOA-UHFFFAOYSA-N 0 0 464.529 3.119 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1Cc1ccncc1)c2=O ZINC000101158512 569785040 /nfs/dbraw/zinc/78/50/40/569785040.db2.gz NHLBHSSVJFLQTB-UHFFFAOYSA-N 0 0 484.947 3.464 50 5 JGBARN CC[C@H](C)N(C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCO1)C(=O)c1ccccc1OC ZINC000037609408 569799170 /nfs/dbraw/zinc/79/91/70/569799170.db2.gz FKPMDSVOJDHQNO-FXAWDEMLSA-N 0 0 455.511 3.385 50 5 JGBARN O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000040149201 569818696 /nfs/dbraw/zinc/81/86/96/569818696.db2.gz BFGVMXJHOMIEFV-ZDUSSCGKSA-N 0 0 459.304 3.410 50 5 JGBARN O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 ZINC000040149401 569819012 /nfs/dbraw/zinc/81/90/12/569819012.db2.gz HUZRHBJKDOXCFY-OAHLLOKOSA-N 0 0 493.973 3.283 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000106534804 569854252 /nfs/dbraw/zinc/85/42/52/569854252.db2.gz BMHBAANJEBYHQF-OLKYXYMISA-N 0 0 495.495 3.421 50 5 JGBARN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000169677772 569868883 /nfs/dbraw/zinc/86/88/83/569868883.db2.gz BUKQJAIMLVMECW-UNMCSNQZSA-N 0 0 490.482 3.340 50 5 JGBARN O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12 ZINC000169681736 569870822 /nfs/dbraw/zinc/87/08/22/569870822.db2.gz MGKNJBZMYROIDV-GGAORHGYSA-N 0 0 461.497 3.313 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 ZINC000229873500 570041647 /nfs/dbraw/zinc/04/16/47/570041647.db2.gz XLHBWNLYYZPSFT-ZDFPQIBNSA-N 0 0 455.426 3.461 50 5 JGBARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccs1 ZINC000245284509 570062460 /nfs/dbraw/zinc/06/24/60/570062460.db2.gz SKQLTVUZWCSDKJ-UHFFFAOYSA-N 0 0 450.520 3.347 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000247343831 570067892 /nfs/dbraw/zinc/06/78/92/570067892.db2.gz TVQXIVJSTFMHRN-LUKWVAJMSA-N 0 0 484.443 3.495 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248076487 570073581 /nfs/dbraw/zinc/07/35/81/570073581.db2.gz BMHBAANJEBYHQF-UARRHKHWSA-N 0 0 495.495 3.421 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=C/C=C\c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252627739 570088668 /nfs/dbraw/zinc/08/86/68/570088668.db2.gz SASHCWWFWKGBAE-NVTSKQAESA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000252669320 570091603 /nfs/dbraw/zinc/09/16/03/570091603.db2.gz HDKLUJPESZOVSC-HXUWFJFHSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1cc(C)cc(C)c1 ZINC000252675845 570093437 /nfs/dbraw/zinc/09/34/37/570093437.db2.gz VGMRBLDSKNHIMH-UHFFFAOYSA-N 0 0 488.544 3.139 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000253487305 570099757 /nfs/dbraw/zinc/09/97/57/570099757.db2.gz IEMYXSMWOYTNJU-OKYOBFRVSA-N 0 0 485.283 3.499 50 5 JGBARN COc1ccc(OC)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000000854471 193928541 /nfs/dbraw/zinc/92/85/41/193928541.db2.gz VFRKYJYMPGTXLX-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2OC)cc1 ZINC000001133835 194040722 /nfs/dbraw/zinc/04/07/22/194040722.db2.gz PLXSBDZFVIBWLR-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001155404 194052424 /nfs/dbraw/zinc/05/24/24/194052424.db2.gz LXYOOJBBSYLWAI-OAQYLSRUSA-N 0 0 463.450 3.257 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(I)cc1C ZINC000001430646 194119795 /nfs/dbraw/zinc/11/97/95/194119795.db2.gz KINMJZRLBMOAJV-UHFFFAOYSA-N 0 0 479.072 3.414 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001759368 194135097 /nfs/dbraw/zinc/13/50/97/194135097.db2.gz HHWFQRNCILLGMI-OLROSQPISA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000001801956 194142877 /nfs/dbraw/zinc/14/28/77/194142877.db2.gz VLTBOSORFMRMQE-SQWSFHKJSA-N 0 0 483.933 3.360 50 5 JGBARN CCOCCCNC(=O)c1c(N)n(-c2ccc(F)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001876309 194151605 /nfs/dbraw/zinc/15/16/05/194151605.db2.gz RWUVUCUCZKDXKB-UHFFFAOYSA-N 0 0 452.446 3.360 50 5 JGBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)c1 ZINC000002247271 194158693 /nfs/dbraw/zinc/15/86/93/194158693.db2.gz FJRMCOXONITOLM-MRXNPFEDSA-N 0 0 457.490 3.480 50 5 JGBARN Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000002879828 194167117 /nfs/dbraw/zinc/16/71/17/194167117.db2.gz PIBTWLHVSSJPRS-UHFFFAOYSA-N 0 0 462.418 3.373 50 5 JGBARN NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000002890904 194167729 /nfs/dbraw/zinc/16/77/29/194167729.db2.gz UFXUKQGFWYFNDT-UHFFFAOYSA-N 0 0 450.523 3.097 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccccc1C(F)(F)F ZINC000003009152 194203084 /nfs/dbraw/zinc/20/30/84/194203084.db2.gz ZNXADTWAPSWNJT-UHFFFAOYSA-N 0 0 466.397 3.480 50 5 JGBARN CC(C)(C)SCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002991822 194196793 /nfs/dbraw/zinc/19/67/93/194196793.db2.gz JYWSTOGBMUNFFN-UHFFFAOYSA-N 0 0 451.570 3.438 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 ZINC000003176382 194234777 /nfs/dbraw/zinc/23/47/77/194234777.db2.gz XXRDBCIHDZONJR-UHFFFAOYSA-N 0 0 492.440 3.423 50 5 JGBARN CCOC(=O)c1c(NC(=O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000003258326 194254147 /nfs/dbraw/zinc/25/41/47/194254147.db2.gz CEHZPNMAVHXJNW-FMIVXFBMSA-N 0 0 457.508 3.480 50 5 JGBARN C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000003272873 194258926 /nfs/dbraw/zinc/25/89/26/194258926.db2.gz HDQRSBASPQRNBN-OAHLLOKOSA-N 0 0 469.523 3.169 50 5 JGBARN O=C(Nc1ccccc1N1CCOCC1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003352210 194296151 /nfs/dbraw/zinc/29/61/51/194296151.db2.gz PGGOAUCPOLPUFX-UHFFFAOYSA-N 0 0 483.502 3.451 50 5 JGBARN O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCCOc1cccc(Br)c1 ZINC000003396876 194312179 /nfs/dbraw/zinc/31/21/79/194312179.db2.gz QVCJQKFHZMEGFN-UHFFFAOYSA-N 0 0 457.664 3.363 50 5 JGBARN COc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c([N+](=O)[O-])cc1OC ZINC000003447990 194327985 /nfs/dbraw/zinc/32/79/85/194327985.db2.gz QSCUGLZXVTWIGL-UHFFFAOYSA-N 0 0 457.208 3.309 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-] ZINC000003593422 194340177 /nfs/dbraw/zinc/34/01/77/194340177.db2.gz IDZSIFBGTDTGBM-IBGZPJMESA-N 0 0 461.272 3.071 50 5 JGBARN N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000004003878 194368698 /nfs/dbraw/zinc/36/86/98/194368698.db2.gz INOFLMNTNXKLHS-UHFFFAOYSA-N 0 0 477.933 3.058 50 5 JGBARN COCCn1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000004788706 194399464 /nfs/dbraw/zinc/39/94/64/194399464.db2.gz ZROWRMFXLMFSDD-UHFFFAOYSA-N 0 0 489.532 3.010 50 5 JGBARN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009138264 194563406 /nfs/dbraw/zinc/56/34/06/194563406.db2.gz YBPLJULIMDRHCM-OXJNMPFZSA-N 0 0 457.483 3.094 50 5 JGBARN COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009317076 194688141 /nfs/dbraw/zinc/68/81/41/194688141.db2.gz OVDDLFBOOZNNNM-UHFFFAOYSA-N 0 0 453.904 3.075 50 5 JGBARN COc1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000009336055 194697322 /nfs/dbraw/zinc/69/73/22/194697322.db2.gz WKRAQRMPCCHRQZ-HNNXBMFYSA-N 0 0 459.524 3.369 50 5 JGBARN CCOCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009350719 194708241 /nfs/dbraw/zinc/70/82/41/194708241.db2.gz AOSWPMGFVWOZOG-QPPBQGQZSA-N 0 0 462.506 3.188 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc([N+](=O)[O-])c1 ZINC000009373305 194720943 /nfs/dbraw/zinc/72/09/43/194720943.db2.gz DILKZPHHTQSSSU-UHFFFAOYSA-N 0 0 466.471 3.386 50 5 JGBARN O=c1c(Br)c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cnn1-c1ccccc1 ZINC000009891967 195015645 /nfs/dbraw/zinc/01/56/45/195015645.db2.gz NCKWAJXWYASRTH-UHFFFAOYSA-N 0 0 456.300 3.230 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CCCCC1 ZINC000009891924 195015730 /nfs/dbraw/zinc/01/57/30/195015730.db2.gz KRKRSKWGWBDVAO-UHFFFAOYSA-N 0 0 475.527 3.004 50 5 JGBARN COC(=O)c1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907759 195018388 /nfs/dbraw/zinc/01/83/88/195018388.db2.gz GEOBGULXIGNFRT-UHFFFAOYSA-N 0 0 468.510 3.461 50 5 JGBARN CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009964013 195040986 /nfs/dbraw/zinc/04/09/86/195040986.db2.gz OYQHLBXILWGGCU-UHFFFAOYSA-N 0 0 491.522 3.028 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009962455 195039637 /nfs/dbraw/zinc/03/96/37/195039637.db2.gz MFIVACULPCTYLQ-UGSOOPFHSA-N 0 0 483.930 3.122 50 5 JGBARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009962470 195039733 /nfs/dbraw/zinc/03/97/33/195039733.db2.gz MFIVACULPCTYLQ-FZKQIMNGSA-N 0 0 483.930 3.122 50 5 JGBARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 ZINC000009934674 195027549 /nfs/dbraw/zinc/02/75/49/195027549.db2.gz WODGEIJYEUEJFD-UHFFFAOYSA-N 0 0 470.507 3.189 50 5 JGBARN CCOC(=O)C1=C(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)NC(=O)N[C@H]1c1ccccc1 ZINC000012599536 195044792 /nfs/dbraw/zinc/04/47/92/195044792.db2.gz OZCZNCQBVSSJTA-QFIPXVFZSA-N 0 0 494.504 3.223 50 5 JGBARN Cc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1S(N)(=O)=O ZINC000012645582 195074254 /nfs/dbraw/zinc/07/42/54/195074254.db2.gz QUELRCKXCAUISW-UHFFFAOYSA-N 0 0 486.472 3.425 50 5 JGBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1 ZINC000012693711 195089415 /nfs/dbraw/zinc/08/94/15/195089415.db2.gz XRKRVSCIDQDFPD-CALCHBBNSA-N 0 0 488.566 3.020 50 5 JGBARN COc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])cc1OC ZINC000012745673 195102415 /nfs/dbraw/zinc/10/24/15/195102415.db2.gz QEACLPWIONLZKV-UHFFFAOYSA-N 0 0 456.451 3.118 50 5 JGBARN CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000012856378 195157828 /nfs/dbraw/zinc/15/78/28/195157828.db2.gz WAVQFNLBCPLLJX-UHFFFAOYSA-N 0 0 455.540 3.089 50 5 JGBARN CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1 ZINC000012878652 195167560 /nfs/dbraw/zinc/16/75/60/195167560.db2.gz ZFZDFIKLAKDTJU-UHFFFAOYSA-N 0 0 486.575 3.427 50 5 JGBARN O=[N+]([O-])c1cc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2c(c1)COCO2 ZINC000012896518 195175281 /nfs/dbraw/zinc/17/52/81/195175281.db2.gz QVAHAPCGVFRVCM-UHFFFAOYSA-N 0 0 488.349 3.275 50 5 JGBARN CC(C)(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1 ZINC000020618373 195189894 /nfs/dbraw/zinc/18/98/94/195189894.db2.gz XUPNYNKDCHUXQH-UHFFFAOYSA-N 0 0 485.566 3.263 50 5 JGBARN COC(=O)c1ccccc1NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000020663217 195196828 /nfs/dbraw/zinc/19/68/28/195196828.db2.gz WPTCGTPUVFOSHU-AEFFLSMTSA-N 0 0 488.500 3.419 50 5 JGBARN CCOC(=O)CSc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1[N+](=O)[O-] ZINC000020664163 195197442 /nfs/dbraw/zinc/19/74/42/195197442.db2.gz UCOYECJXLJVTOK-UHFFFAOYSA-N 0 0 499.998 3.414 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000020738700 195213893 /nfs/dbraw/zinc/21/38/93/195213893.db2.gz FSARLZMSZOQKDF-QRQLOZEOSA-N 0 0 456.543 3.359 50 5 JGBARN CC(=O)Oc1cc(OC(C)=O)cc(C2=NN(C(C)=O)[C@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c1 ZINC000021091369 195274837 /nfs/dbraw/zinc/27/48/37/195274837.db2.gz ULXDZFRSEGLUNU-FQEVSTJZSA-N 0 0 461.814 3.338 50 5 JGBARN CC(=O)Nc1ccc([C@H]2OC(c3cc(Cl)cc([N+](=O)[O-])c3OC(C)=O)=NN2C(C)=O)cc1 ZINC000021092621 195275046 /nfs/dbraw/zinc/27/50/46/195275046.db2.gz HOEVZXCULLNZKS-HXUWFJFHSA-N 0 0 460.830 3.371 50 5 JGBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccc(F)c1 ZINC000021149795 195282185 /nfs/dbraw/zinc/28/21/85/195282185.db2.gz VLFSLUKXTWTDMB-KRWDZBQOSA-N 0 0 483.905 3.421 50 5 JGBARN CCc1ccc(Cl)c(CC)c1NC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000058082216 195364518 /nfs/dbraw/zinc/36/45/18/195364518.db2.gz IZWLMDSRIJIAJZ-UHFFFAOYSA-N 0 0 454.936 3.473 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1[N+](=O)[O-] ZINC000058167760 195370276 /nfs/dbraw/zinc/37/02/76/195370276.db2.gz NGKNMOFKRMMJIT-UHFFFAOYSA-N 0 0 452.920 3.485 50 5 JGBARN Cc1cc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)ccc1[N+](=O)[O-] ZINC000095946896 129945368 /nfs/dbraw/zinc/94/53/68/129945368.db2.gz YLMCBYJPTHBGCL-UHFFFAOYSA-N 0 0 480.443 3.084 50 5 JGBARN CCn1nc(C(=O)N2CCCC2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000096203570 129987325 /nfs/dbraw/zinc/98/73/25/129987325.db2.gz DKQFUJPDQHHOAV-UHFFFAOYSA-N 0 0 479.559 3.225 50 5 JGBARN Cc1ccc2c(c1)c(=O)n(-c1cccc([N+](=O)[O-])c1)c(=O)n2CC(=O)N[C@H](C)c1ccccc1 ZINC000096289198 130034781 /nfs/dbraw/zinc/03/47/81/130034781.db2.gz OBPQIIGBCFXQOY-QGZVFWFLSA-N 0 0 458.474 3.246 50 5 JGBARN COCCNC(=O)c1ccccc1CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CCOC ZINC000096289973 130037931 /nfs/dbraw/zinc/03/79/31/130037931.db2.gz QZYJKZOIPWRKFG-UHFFFAOYSA-N 0 0 471.539 3.168 50 5 JGBARN CCc1nc(CC(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317950 130063098 /nfs/dbraw/zinc/06/30/98/130063098.db2.gz MCILTRIALPDQPV-UHFFFAOYSA-N 0 0 455.559 3.032 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000102892023 130374453 /nfs/dbraw/zinc/37/44/53/130374453.db2.gz SNEZOXROAPVRQK-FLFXDLLNSA-N 0 0 480.908 3.296 50 5 JGBARN CC(C)NC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)cc1 ZINC000089885252 519708939 /nfs/dbraw/zinc/70/89/39/519708939.db2.gz RWXSTOJBZDHMGH-UHFFFAOYSA-N 0 0 461.430 3.230 50 5 JGBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(CCOC)c2=O ZINC000033076924 519901046 /nfs/dbraw/zinc/90/10/46/519901046.db2.gz HLNFTUUPEYDNJI-UHFFFAOYSA-N 0 0 456.524 3.383 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013573557 520482018 /nfs/dbraw/zinc/48/20/18/520482018.db2.gz SASHCWWFWKGBAE-GIWHKTODSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000002914711 520490923 /nfs/dbraw/zinc/49/09/23/520490923.db2.gz LSVKJFUKWXRCJA-CNSVBDKNSA-N 0 0 463.515 3.015 50 5 JGBARN CCOC(=O)CN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000033436685 520775581 /nfs/dbraw/zinc/77/55/81/520775581.db2.gz CYGHBZRPLYOKGS-SXGWCWSVSA-N 0 0 459.436 3.390 50 5 JGBARN CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1C ZINC000012521910 520785948 /nfs/dbraw/zinc/78/59/48/520785948.db2.gz CYDNRXFEUAWGMD-UHFFFAOYSA-N 0 0 476.555 3.023 50 5 JGBARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000016393751 521124896 /nfs/dbraw/zinc/12/48/96/521124896.db2.gz MTVJEKAEFGXFEB-UHFFFAOYSA-N 0 0 475.958 3.434 50 5 JGBARN CCN1CCN(c2cc(N3CCN(C(=O)c4cccs4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383250 521696895 /nfs/dbraw/zinc/69/68/95/521696895.db2.gz LAWBGVSIGKMNIF-MRXNPFEDSA-N 0 0 461.563 3.288 50 5 JGBARN COC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000016677420 522272868 /nfs/dbraw/zinc/27/28/68/522272868.db2.gz UFOOYFBXNQGRDS-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN COc1cc(OC)cc([C@@H](NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2nccn2C)c1 ZINC000022470531 522874900 /nfs/dbraw/zinc/87/49/00/522874900.db2.gz RNERTRZBPYQCKA-TWKPZUECSA-N 0 0 480.477 3.131 50 5 JGBARN COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000017986935 523589756 /nfs/dbraw/zinc/58/97/56/523589756.db2.gz RMQQXSRLDWMJQB-QZTJIDSGSA-N 0 0 464.430 3.099 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000034863287 523917032 /nfs/dbraw/zinc/91/70/32/523917032.db2.gz GDFRSCUWZCLXNA-UHFFFAOYSA-N 0 0 450.567 3.292 50 5 JGBARN COc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009508543 524499381 /nfs/dbraw/zinc/49/93/81/524499381.db2.gz MPWKUZRHUUGTPJ-UHFFFAOYSA-N 0 0 475.885 3.291 50 5 JGBARN COc1ccc(OC)c2c1CN(c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1[N+](=O)[O-])C[C@H]2O ZINC000021674348 524921727 /nfs/dbraw/zinc/92/17/27/524921727.db2.gz NDHVMOBDVGSPJZ-FOIQADDNSA-N 0 0 491.566 3.086 50 5 JGBARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4cc([N+](=O)[O-])ccc4C)CC3)CC2=O)cc1 ZINC000009426602 524983186 /nfs/dbraw/zinc/98/31/86/524983186.db2.gz FZQYVZPIVDUTDT-LJQANCHMSA-N 0 0 464.522 3.442 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4c(cccc4Cl)c3C)CC2)cc1[N+](=O)[O-] ZINC000017965145 525035372 /nfs/dbraw/zinc/03/53/72/525035372.db2.gz WYXCBZUGZJPXSB-UHFFFAOYSA-N 0 0 493.925 3.458 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])c1 ZINC000008635124 525047795 /nfs/dbraw/zinc/04/77/95/525047795.db2.gz JOCIFHHGJOCZAC-LJQANCHMSA-N 0 0 461.272 3.071 50 5 JGBARN Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1C ZINC000002832838 525057834 /nfs/dbraw/zinc/05/78/34/525057834.db2.gz ZRWFTADQIDWMCY-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN COc1ccc([C@@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)N2CCOCC2)cc1 ZINC000014899913 525181413 /nfs/dbraw/zinc/18/14/13/525181413.db2.gz ZERPLWLYCSRNBD-AREMUKBSSA-N 0 0 471.557 3.353 50 5 JGBARN C[C@@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016091239 525894941 /nfs/dbraw/zinc/89/49/41/525894941.db2.gz XXJLECZCENROMY-LLVKDONJSA-N 0 0 457.361 3.227 50 5 JGBARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000017053760 525989783 /nfs/dbraw/zinc/98/97/83/525989783.db2.gz JXNLGEWQBZTDIA-AWEZNQCLSA-N 0 0 469.972 3.262 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3Cc3cccnc3)c(=O)n2c1 ZINC000016750916 526255938 /nfs/dbraw/zinc/25/59/38/526255938.db2.gz MPXKNGYNJYQCQO-SFHVURJKSA-N 0 0 464.529 3.371 50 5 JGBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2cnn(Cc3ccccc3F)c2)c(C)c1[N+](=O)[O-] ZINC000013961274 526286634 /nfs/dbraw/zinc/28/66/34/526286634.db2.gz OVLVYGXCJUJYFW-UHFFFAOYSA-N 0 0 453.434 3.389 50 5 JGBARN Cc1nn(Cc2c(C)onc2C(=O)N2CC[C@@H](C(F)(F)F)n3nccc32)c(C)c1[N+](=O)[O-] ZINC000022535160 526287551 /nfs/dbraw/zinc/28/75/51/526287551.db2.gz YKZIDTZRTZWCBI-ZDUSSCGKSA-N 0 0 453.381 3.103 50 5 JGBARN O=C(NCCc1ccccc1)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036252860 526424042 /nfs/dbraw/zinc/42/40/42/526424042.db2.gz SPOHWALTKMQTOP-XMMPIXPASA-N 0 0 464.566 3.270 50 5 JGBARN O=C(c1ccc(COc2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014690990 526670460 /nfs/dbraw/zinc/67/04/60/526670460.db2.gz JZIGOUSATYLIBW-UHFFFAOYSA-N 0 0 489.481 3.053 50 5 JGBARN O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000014667533 526676083 /nfs/dbraw/zinc/67/60/83/526676083.db2.gz IZQUEHMTEOBNKA-GOSISDBHSA-N 0 0 456.930 3.449 50 5 JGBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000014185880 526704638 /nfs/dbraw/zinc/70/46/38/526704638.db2.gz QZXXFQCPANEYRH-UHFFFAOYSA-N 0 0 480.546 3.139 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000013644841 526796791 /nfs/dbraw/zinc/79/67/91/526796791.db2.gz CKFQPTMUNIKVGX-WZYRSQIMSA-N 0 0 466.453 3.356 50 5 JGBARN Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000008424961 526845810 /nfs/dbraw/zinc/84/58/10/526845810.db2.gz PPPTUBIGKFLHET-UHFFFAOYSA-N 0 0 477.521 3.357 50 5 JGBARN O=C(N[C@@H](N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000033928838 526865499 /nfs/dbraw/zinc/86/54/99/526865499.db2.gz DKARRXHRHDLABI-CFZJUORYSA-N 0 0 485.755 3.302 50 5 biogenic JGBARN O=C(COC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000016043950 526907960 /nfs/dbraw/zinc/90/79/60/526907960.db2.gz ABXBOTMOFYKDHU-UHFFFAOYSA-N 0 0 478.933 3.388 50 5 JGBARN O=C1[C@@H]2[C@H](C(=O)N1CCOCc1ccccc1)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000002999792 527111164 /nfs/dbraw/zinc/11/11/64/527111164.db2.gz SECDWXCFWWPJOH-AYIBLLACSA-N 0 0 454.482 3.484 50 5 JGBARN O=C1c2ccccc2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000016524359 527132222 /nfs/dbraw/zinc/13/22/22/527132222.db2.gz VEVARGGSKMNCSS-UHFFFAOYSA-N 0 0 461.478 3.176 50 5 JGBARN O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000033483086 527204259 /nfs/dbraw/zinc/20/42/59/527204259.db2.gz MMAOWPJTELNIHS-QHCPKHFHSA-N 0 0 498.536 3.420 50 5 JGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000016134065 527260436 /nfs/dbraw/zinc/26/04/36/527260436.db2.gz OAXSVNKUSMDKLV-HXUWFJFHSA-N 0 0 460.402 3.349 50 5 JGBARN O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 ZINC000016267321 527432233 /nfs/dbraw/zinc/43/22/33/527432233.db2.gz WLRSEVLGCSEBAZ-WKRCLWGVSA-N 0 0 474.454 3.379 50 5 JGBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1cccs1 ZINC000016393988 527458623 /nfs/dbraw/zinc/45/86/23/527458623.db2.gz KMGHSKDFNWHZEP-UHFFFAOYSA-N 0 0 459.597 3.484 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000000659842 553738517 /nfs/dbraw/zinc/73/85/17/553738517.db2.gz WBABKZXOOOXJBW-UHFFFAOYSA-N 0 0 498.536 3.278 50 5 JGBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000000674401 553748139 /nfs/dbraw/zinc/74/81/39/553748139.db2.gz HWTGRSZOQOGTSU-UHFFFAOYSA-N 0 0 457.464 3.422 50 5 JGBARN COc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000000678169 553751317 /nfs/dbraw/zinc/75/13/17/553751317.db2.gz OVLZBSVIOHTJAY-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc([N+](=O)[O-])c1 ZINC000001112881 553910106 /nfs/dbraw/zinc/91/01/06/553910106.db2.gz VWOIICSHKJNEQC-UHFFFAOYSA-N 0 0 461.496 3.198 50 5 JGBARN O=c1c2ccc3c(=O)n(-c4ccccc4F)c(=O)c4ccc(c(=O)n1-c1ccccc1F)c2c34 ZINC000001178191 553927360 /nfs/dbraw/zinc/92/73/60/553927360.db2.gz HQEAIEVMVWFHNI-UHFFFAOYSA-N 0 0 454.388 3.322 50 5 JGBARN COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1OC ZINC000002060842 554017088 /nfs/dbraw/zinc/01/70/88/554017088.db2.gz XNAFZJONICFDLP-UHFFFAOYSA-N 0 0 499.545 3.166 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000002298033 554138389 /nfs/dbraw/zinc/13/83/89/554138389.db2.gz MYJFPEZEIOFBBQ-VLOXRPPESA-N 0 0 493.541 3.104 50 5 JGBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1C[C@@H]1CCCO1 ZINC000002360563 554165660 /nfs/dbraw/zinc/16/56/60/554165660.db2.gz BGCVRALOXVTLAS-INIZCTEOSA-N 0 0 455.474 3.250 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C/c3ccccc3[N+](=O)[O-])sc2=N1 ZINC000002708728 554296717 /nfs/dbraw/zinc/29/67/17/554296717.db2.gz GKEAXXZFEIECCG-XGHXRCDJSA-N 0 0 469.544 3.157 50 5 JGBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)NC[C@@H]1CCCO1 ZINC000002720972 554307192 /nfs/dbraw/zinc/30/71/92/554307192.db2.gz IBRWXOLBDOVUBC-INIZCTEOSA-N 0 0 479.518 3.163 50 5 JGBARN CCOC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)sc2c1CCCC2 ZINC000002845152 554375719 /nfs/dbraw/zinc/37/57/19/554375719.db2.gz OUPXUYNAGCVVKE-UHFFFAOYSA-N 0 0 495.579 3.425 50 5 JGBARN CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002880646 554402275 /nfs/dbraw/zinc/40/22/75/554402275.db2.gz HJADJNDLQQXZAX-UHFFFAOYSA-N 0 0 469.523 3.049 50 5 JGBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000002886114 554406478 /nfs/dbraw/zinc/40/64/78/554406478.db2.gz FCUFPWKUKWRVNW-ZDUSSCGKSA-N 0 0 468.329 3.397 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1ccc([N+](=O)[O-])cc1 ZINC000004542475 554477981 /nfs/dbraw/zinc/47/79/81/554477981.db2.gz FKQXHSGGLZJAFP-LUKWVAJMSA-N 0 0 466.453 3.356 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N1CCOCC1 ZINC000008385455 554568651 /nfs/dbraw/zinc/56/86/51/554568651.db2.gz QPTGYRQBEKPKLF-UHFFFAOYSA-N 0 0 482.562 3.096 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008398962 554574015 /nfs/dbraw/zinc/57/40/15/554574015.db2.gz FMQBCCSWISTOPC-NSHDSACASA-N 0 0 451.867 3.461 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-] ZINC000008398969 554574083 /nfs/dbraw/zinc/57/40/83/554574083.db2.gz OKUOSIDWLYISAT-UHFFFAOYSA-N 0 0 472.502 3.020 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000008742711 554645337 /nfs/dbraw/zinc/64/53/37/554645337.db2.gz AZFWKBYJKONFBB-VOMPUTFMSA-N 0 0 483.933 3.360 50 5 JGBARN CC(C)(C)OC(=O)NN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008771022 554671026 /nfs/dbraw/zinc/67/10/26/554671026.db2.gz RSTAFMPVVFQLRI-DENIHFKCSA-N 0 0 491.504 3.201 50 5 JGBARN COc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-] ZINC000008801746 554687002 /nfs/dbraw/zinc/68/70/02/554687002.db2.gz TVTCTCISBBTDSM-UHFFFAOYSA-N 0 0 474.473 3.346 50 5 aggregator JGBARN Cn1c(SCCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1-c1ccc2c(c1)OCO2 ZINC000008843949 554741157 /nfs/dbraw/zinc/74/11/57/554741157.db2.gz UCYQVAHNAWDZMZ-UHFFFAOYSA-N 0 0 491.551 3.117 50 5 JGBARN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 ZINC000008854653 554750007 /nfs/dbraw/zinc/75/00/07/554750007.db2.gz PZBHXHGSMJTZPJ-SFHVURJKSA-N 0 0 466.604 3.244 50 5 JGBARN O=C1CN(CCCn2ccnc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008964673 554838742 /nfs/dbraw/zinc/83/87/42/554838742.db2.gz TZWXERXTGQRKCD-WIOPSUGQSA-N 0 0 484.516 3.048 50 5 biogenic JGBARN O=c1/c(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)sc2nc3ccccc3n12 ZINC000009042843 554869626 /nfs/dbraw/zinc/86/96/26/554869626.db2.gz GSCLCPCUFQZACE-UYRXBGFRSA-N 0 0 479.495 3.133 50 5 JGBARN CCN(CC)c1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(nc32)n(C)c(=O)n(C)c4=O)cc1 ZINC000009210883 554980435 /nfs/dbraw/zinc/98/04/35/554980435.db2.gz RTYFHBKMMBYFDK-UHFFFAOYSA-N 0 0 487.520 3.097 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1Br ZINC000009218473 554987374 /nfs/dbraw/zinc/98/73/74/554987374.db2.gz SRFFKSFHDZAWLQ-UHFFFAOYSA-N 0 0 461.265 3.310 50 5 JGBARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccccc1F ZINC000009222925 554992753 /nfs/dbraw/zinc/99/27/53/554992753.db2.gz ZXVPRYYNPQUWKW-UHFFFAOYSA-N 0 0 462.481 3.425 50 5 JGBARN CN(C)c1ccc(S(=O)(=O)NCC(=O)OCc2nc3ccccc3c3ccccc23)cc1[N+](=O)[O-] ZINC000009224302 554995830 /nfs/dbraw/zinc/99/58/30/554995830.db2.gz XWEAZIGQSLUJNQ-UHFFFAOYSA-N 0 0 494.529 3.384 50 5 JGBARN COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)cc1Cl ZINC000009227143 555000113 /nfs/dbraw/zinc/00/01/13/555000113.db2.gz AOGOXGRBMNYOBU-UHFFFAOYSA-N 0 0 483.930 3.305 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000009236356 555010297 /nfs/dbraw/zinc/01/02/97/555010297.db2.gz JNXMYIBAFGZIEV-UHFFFAOYSA-N 0 0 487.582 3.054 50 5 JGBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000009267126 555043074 /nfs/dbraw/zinc/04/30/74/555043074.db2.gz WQSIKLURSDAORR-PXDATVDWSA-N 0 0 462.506 3.207 50 5 JGBARN Cc1c(NS(=O)(=O)c2ccc(NCC(C)C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009283986 555056247 /nfs/dbraw/zinc/05/62/47/555056247.db2.gz KFIAMGAWLKJRAA-UHFFFAOYSA-N 0 0 459.528 3.261 50 5 JGBARN COc1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000009336054 555103666 /nfs/dbraw/zinc/10/36/66/555103666.db2.gz WKRAQRMPCCHRQZ-OAHLLOKOSA-N 0 0 459.524 3.369 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCc1ccc(N2CCOCC2)nc1 ZINC000009338520 555106838 /nfs/dbraw/zinc/10/68/38/555106838.db2.gz LCMXMWHDJKCBHA-UHFFFAOYSA-N 0 0 475.571 3.003 50 5 JGBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000009367612 555129918 /nfs/dbraw/zinc/12/99/18/555129918.db2.gz QVLGJGXYWXCSDG-XCVCLJGOSA-N 0 0 460.449 3.444 50 5 JGBARN COc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])cc1OC ZINC000009377470 555138981 /nfs/dbraw/zinc/13/89/81/555138981.db2.gz LTEPMMQQZLKYAY-UHFFFAOYSA-N 0 0 479.511 3.048 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl ZINC000009443368 555216051 /nfs/dbraw/zinc/21/60/51/555216051.db2.gz QLTZEXRRDSMGOX-UHFFFAOYSA-N 0 0 488.806 3.294 50 5 JGBARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000009461319 555228772 /nfs/dbraw/zinc/22/87/72/555228772.db2.gz ATGSFJWBVHRGRS-UHFFFAOYSA-N 0 0 476.555 3.342 50 5 JGBARN CCN(C(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 ZINC000009493145 555274674 /nfs/dbraw/zinc/27/46/74/555274674.db2.gz XNRRXFMOTUYBAF-INIZCTEOSA-N 0 0 496.925 3.233 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)c1 ZINC000009493408 555275190 /nfs/dbraw/zinc/27/51/90/555275190.db2.gz HWQMURRBRMRTJP-UHFFFAOYSA-N 0 0 469.903 3.318 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000009511991 555301540 /nfs/dbraw/zinc/30/15/40/555301540.db2.gz NUJQYQBCBZIKCD-FQEVSTJZSA-N 0 0 489.916 3.260 50 5 JGBARN CC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)o2)cc1 ZINC000009518647 555314113 /nfs/dbraw/zinc/31/41/13/555314113.db2.gz YVVLWUZCDWCPNA-UHFFFAOYSA-N 0 0 469.479 3.150 50 5 JGBARN Cc1ccc2nc(COC(=O)[C@@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc(=O)n2c1 ZINC000009635352 555342598 /nfs/dbraw/zinc/34/25/98/555342598.db2.gz XLJSJFVZJQPTLB-GFCCVEGCSA-N 0 0 450.373 3.474 50 5 JGBARN COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009637229 555344645 /nfs/dbraw/zinc/34/46/45/555344645.db2.gz CPYOFVHKTOLOAJ-NRFANRHFSA-N 0 0 464.482 3.047 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2c[nH]c3ccccc23)CC1 ZINC000013147862 555347556 /nfs/dbraw/zinc/34/75/56/555347556.db2.gz ZGXGOWUTIVPRHP-UHFFFAOYSA-N 0 0 485.518 3.211 50 5 JGBARN COc1cc(C(=O)NCCc2csc3nc(-c4cccs4)nn23)c([N+](=O)[O-])cc1OC ZINC000009569545 555368043 /nfs/dbraw/zinc/36/80/43/555368043.db2.gz SEPVUXFMQBJSAX-UHFFFAOYSA-N 0 0 459.509 3.417 50 5 JGBARN CC1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc2[N+](=O)[O-])CC1 ZINC000009662587 555368764 /nfs/dbraw/zinc/36/87/64/555368764.db2.gz CIVOLDQWWMBPSK-UHFFFAOYSA-N 0 0 478.596 3.039 50 5 JGBARN Cc1c(NS(=O)(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009662906 555370158 /nfs/dbraw/zinc/37/01/58/555370158.db2.gz UKCTVZCZXKZGJA-MRXNPFEDSA-N 0 0 485.566 3.430 50 5 JGBARN COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc1 ZINC000009579837 555384227 /nfs/dbraw/zinc/38/42/27/555384227.db2.gz BIIVRZQIAJSHNZ-MRXNPFEDSA-N 0 0 469.494 3.091 50 5 JGBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)c2ccc(OC(F)F)cc2OC(F)F)C1=O ZINC000009671830 555392396 /nfs/dbraw/zinc/39/23/96/555392396.db2.gz BRNVICMBHMRLGL-FQEVSTJZSA-N 0 0 485.346 3.448 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1Cc1cccnc1)c2=O ZINC000013464920 555401491 /nfs/dbraw/zinc/40/14/91/555401491.db2.gz UUSMEHDVSFFTBU-SFHVURJKSA-N 0 0 464.529 3.371 50 5 JGBARN Cc1ccc(C2=NN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H](c3ccco3)C2)cc1 ZINC000009703440 555428223 /nfs/dbraw/zinc/42/82/23/555428223.db2.gz GVWXGHRIEKUBPD-HXUWFJFHSA-N 0 0 458.430 3.470 50 5 JGBARN O=C(Nc1nnc(C2CC2)s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009714788 555445008 /nfs/dbraw/zinc/44/50/08/555445008.db2.gz KBVZONFJJWLAAZ-UHFFFAOYSA-N 0 0 471.948 3.017 50 5 JGBARN Cc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000009613544 555449616 /nfs/dbraw/zinc/44/96/16/555449616.db2.gz JHYNSZGKUDKUCG-LJQANCHMSA-N 0 0 462.428 3.376 50 5 JGBARN CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000009763850 555489413 /nfs/dbraw/zinc/48/94/13/555489413.db2.gz FZLZEGGZMNTAHQ-GFCCVEGCSA-N 0 0 452.510 3.263 50 5 JGBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NC[C@@H]1CCCO1 ZINC000009860248 555561294 /nfs/dbraw/zinc/56/12/94/555561294.db2.gz ZOLYERVRGYJTAB-SFHVURJKSA-N 0 0 455.522 3.210 50 5 JGBARN COc1ccccc1C(=O)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009971836 555570571 /nfs/dbraw/zinc/57/05/71/555570571.db2.gz BEKHWCNNOXEBRO-UHFFFAOYSA-N 0 0 454.361 3.493 50 5 JGBARN O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 ZINC000009971897 555570573 /nfs/dbraw/zinc/57/05/73/555570573.db2.gz UWTZYLOGJGOKRN-UHFFFAOYSA-N 0 0 461.522 3.477 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000013770516 555614626 /nfs/dbraw/zinc/61/46/26/555614626.db2.gz LFYFSRQJDXPRTP-KRWDZBQOSA-N 0 0 477.952 3.199 50 5 JGBARN O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000010069671 555614643 /nfs/dbraw/zinc/61/46/43/555614643.db2.gz RWGYVTIJPQFUNX-UHFFFAOYSA-N 0 0 495.509 3.129 50 5 JGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccs1 ZINC000013776568 555616744 /nfs/dbraw/zinc/61/67/44/555616744.db2.gz KDYCSEDUPIWCDQ-HPNDGRJYSA-N 0 0 494.573 3.364 50 5 JGBARN CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)c3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020131003 555656200 /nfs/dbraw/zinc/65/62/00/555656200.db2.gz CYULQKFJEULDDP-UHFFFAOYSA-N 0 0 451.460 3.404 50 5 JGBARN COc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1OC ZINC000013946293 555658402 /nfs/dbraw/zinc/65/84/02/555658402.db2.gz BLDSXEAOHLEDLJ-UHFFFAOYSA-N 0 0 464.931 3.102 50 5 JGBARN CCOC(=O)C1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1 ZINC000020155007 555674651 /nfs/dbraw/zinc/67/46/51/555674651.db2.gz UAQXAJVMKBOQQL-UHFFFAOYSA-N 0 0 454.458 3.208 50 5 JGBARN CCOC(=O)[C@H]1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)C1 ZINC000020155149 555675378 /nfs/dbraw/zinc/67/53/78/555675378.db2.gz FCEOKEUFVDBFCW-INIZCTEOSA-N 0 0 466.494 3.078 50 5 JGBARN O=C(Nc1cc([N+](=O)[O-])c(F)cc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000014254592 555756279 /nfs/dbraw/zinc/75/62/79/555756279.db2.gz GRYWVJVAGHNSPW-UHFFFAOYSA-N 0 0 497.476 3.074 50 5 JGBARN Cc1c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000011065392 555757010 /nfs/dbraw/zinc/75/70/10/555757010.db2.gz NZDKXYDXJQAADK-UHFFFAOYSA-N 0 0 474.470 3.336 50 5 JGBARN O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2cnccn2)CC1 ZINC000011086859 555758836 /nfs/dbraw/zinc/75/88/36/555758836.db2.gz TUUUGPIDMYFKIP-UHFFFAOYSA-N 0 0 469.505 3.129 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccccc2C)CC1 ZINC000011245139 555769531 /nfs/dbraw/zinc/76/95/31/555769531.db2.gz PCRFLGICVAJVQK-MRXNPFEDSA-N 0 0 469.494 3.334 50 5 JGBARN O=C(NCCc1nnc2ccccn21)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000011545988 555786718 /nfs/dbraw/zinc/78/67/18/555786718.db2.gz TZGMFIUOIIPFMY-UHFFFAOYSA-N 0 0 462.432 3.232 50 5 JGBARN COc1ccc(NC(=O)[C@H](C)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000014329221 555794957 /nfs/dbraw/zinc/79/49/57/555794957.db2.gz YEOMQWIMHDMNIZ-HNNXBMFYSA-N 0 0 469.494 3.297 50 5 JGBARN Cn1c2ccc([N+](=O)[O-])cc2s/c1=N/C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000011726403 555806534 /nfs/dbraw/zinc/80/65/34/555806534.db2.gz QLUOHCXNIKSDFB-QZQOTICOSA-N 0 0 460.537 3.064 50 5 JGBARN Cn1c(=O)c2c(SCc3ccc([N+](=O)[O-])cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O ZINC000011758208 555809725 /nfs/dbraw/zinc/80/97/25/555809725.db2.gz NFWQHEVHGVHNIS-UHFFFAOYSA-N 0 0 453.455 3.034 50 5 JGBARN CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000011852707 555835729 /nfs/dbraw/zinc/83/57/29/555835729.db2.gz KCEYFCYGXVFGDN-UHFFFAOYSA-N 0 0 467.525 3.260 50 5 JGBARN CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)s1 ZINC000015391438 555903091 /nfs/dbraw/zinc/90/30/91/555903091.db2.gz ZDSHYTWZNODAQU-UHFFFAOYSA-N 0 0 462.465 3.260 50 5 JGBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1C ZINC000015546164 555914852 /nfs/dbraw/zinc/91/48/52/555914852.db2.gz QSEINJDTMOLFDG-OAQYLSRUSA-N 0 0 452.511 3.430 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000012137673 555915362 /nfs/dbraw/zinc/91/53/62/555915362.db2.gz WXPHSUPHVMAHPT-UHFFFAOYSA-N 0 0 455.492 3.133 50 5 JGBARN COc1ccccc1CNC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015653202 555921856 /nfs/dbraw/zinc/92/18/56/555921856.db2.gz NMZVBNBTXOZEGM-INIZCTEOSA-N 0 0 451.932 3.425 50 5 JGBARN COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000012361857 555958318 /nfs/dbraw/zinc/95/83/18/555958318.db2.gz WOZFHLWBFUFMAO-OAQYLSRUSA-N 0 0 473.507 3.216 50 5 JGBARN COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000012361801 555958370 /nfs/dbraw/zinc/95/83/70/555958370.db2.gz YFZSLDQQZYPNTI-OAQYLSRUSA-N 0 0 473.507 3.216 50 5 JGBARN O=c1/c(=C\c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)sc2nc3ccccc3n12 ZINC000015746019 555984387 /nfs/dbraw/zinc/98/43/87/555984387.db2.gz DSWKZQYMQYZPFS-UDWIEESQSA-N 0 0 479.495 3.133 50 5 JGBARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)N2CCOCC2)c([N+](=O)[O-])c1 ZINC000023107723 556008846 /nfs/dbraw/zinc/00/88/46/556008846.db2.gz OYKNIKUBHDTCSB-QHCPKHFHSA-N 0 0 462.506 3.185 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCc3ccccc3OC(F)(F)F)c([N+](=O)[O-])c2)CC1 ZINC000012536336 556009170 /nfs/dbraw/zinc/00/91/70/556009170.db2.gz DCZRIKGQUUTTFO-UHFFFAOYSA-N 0 0 474.461 3.042 50 5 JGBARN COc1ccccc1[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1nccn1C ZINC000012550897 556032370 /nfs/dbraw/zinc/03/23/70/556032370.db2.gz NNLNZKJENXHQFF-OAQYLSRUSA-N 0 0 471.539 3.323 50 5 JGBARN O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000023299205 556039452 /nfs/dbraw/zinc/03/94/52/556039452.db2.gz LYGDSJVFRUKTML-UHFFFAOYSA-N 0 0 493.497 3.329 50 5 JGBARN CC(C)(C)NS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000012557646 556045794 /nfs/dbraw/zinc/04/57/94/556045794.db2.gz KONGIKGNLCNCHO-UHFFFAOYSA-N 0 0 466.604 3.291 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000015924582 556069417 /nfs/dbraw/zinc/06/94/17/556069417.db2.gz ADIBMOLBPVADNL-UHFFFAOYSA-N 0 0 480.546 3.382 50 5 JGBARN Cc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000012568616 556069386 /nfs/dbraw/zinc/06/93/86/556069386.db2.gz XXJOVAWFIBMSMW-VGOFRKELSA-N 0 0 492.598 3.402 50 5 JGBARN COc1cc(C(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)ccc1OCC(C)C ZINC000015929162 556069782 /nfs/dbraw/zinc/06/97/82/556069782.db2.gz NFQNFGCDUYRIHL-UHFFFAOYSA-N 0 0 491.566 3.093 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])s1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000015931711 556070726 /nfs/dbraw/zinc/07/07/26/556070726.db2.gz YTFDYILMDPUPIX-UHFFFAOYSA-N 0 0 450.325 3.110 50 5 JGBARN COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC ZINC000012592001 556087981 /nfs/dbraw/zinc/08/79/81/556087981.db2.gz FRNUCYWBYJXPCI-UHFFFAOYSA-N 0 0 469.406 3.253 50 5 JGBARN Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016000944 556105696 /nfs/dbraw/zinc/10/56/96/556105696.db2.gz OHWMQSUALPPHJK-UAKAABGRSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1[N+](=O)[O-] ZINC000016001088 556106002 /nfs/dbraw/zinc/10/60/02/556106002.db2.gz SYYYISVJFAHUOC-DOGKRZLPSA-N 0 0 480.908 3.296 50 5 JGBARN C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000016043647 556123165 /nfs/dbraw/zinc/12/31/65/556123165.db2.gz PGOHHLDAQGUKJI-TWLOVUBOSA-N 0 0 477.945 3.242 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(cccc4F)s3)CC2)cc1[N+](=O)[O-] ZINC000024396362 556130857 /nfs/dbraw/zinc/13/08/57/556130857.db2.gz BVXZZMIORQSLKP-UHFFFAOYSA-N 0 0 479.511 3.104 50 5 JGBARN COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(I)c1O ZINC000016662892 556149711 /nfs/dbraw/zinc/14/97/11/556149711.db2.gz UIMWRJAKHOESNA-UHFFFAOYSA-N 0 0 469.279 3.236 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1 ZINC000012950001 556159604 /nfs/dbraw/zinc/15/96/04/556159604.db2.gz QIHDXVGIMTZMKX-UHFFFAOYSA-N 0 0 490.416 3.250 50 5 JGBARN Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nn1-c1ccccc1[N+](=O)[O-] ZINC000012980602 556173709 /nfs/dbraw/zinc/17/37/09/556173709.db2.gz AZFUBJGOYMXOHP-UHFFFAOYSA-N 0 0 489.410 3.179 50 5 JGBARN COc1cc(CC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(OC)c1OC ZINC000025386678 556211238 /nfs/dbraw/zinc/21/12/38/556211238.db2.gz PFYUEJDGQGGCTP-NSHDSACASA-N 0 0 452.847 3.387 50 5 JGBARN O=[N+]([O-])c1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c32)CCC4)CC1 ZINC000025718750 556231425 /nfs/dbraw/zinc/23/14/25/556231425.db2.gz YPOVTSBMPFNXDB-UHFFFAOYSA-N 0 0 480.594 3.247 50 5 JGBARN CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1 ZINC000025719778 556231441 /nfs/dbraw/zinc/23/14/41/556231441.db2.gz YXKJRDCYOVJLGE-QGZVFWFLSA-N 0 0 466.567 3.487 50 5 JGBARN C[C@@H](OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000017596616 556262714 /nfs/dbraw/zinc/26/27/14/556262714.db2.gz DZBDAEDAWUUVIM-GFCCVEGCSA-N 0 0 459.842 3.081 50 5 JGBARN CC(C)C[C@@]1(C)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O ZINC000013097733 556295089 /nfs/dbraw/zinc/29/50/89/556295089.db2.gz WXRYNDTVRVBWNG-LJQANCHMSA-N 0 0 457.453 3.050 50 5 JGBARN CC1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](c4nnc5ccccn54)C3)c([N+](=O)[O-])c2)CC1 ZINC000018175106 556298352 /nfs/dbraw/zinc/29/83/52/556298352.db2.gz FJRCAIVGKVRSQB-SFHVURJKSA-N 0 0 484.582 3.442 50 5 JGBARN C[C@@H](C(=O)OCc1nnc(-c2cc3c(s2)CCCC3)o1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000013100575 556300214 /nfs/dbraw/zinc/30/02/14/556300214.db2.gz GTZMPRCKWWMZIU-NSHDSACASA-N 0 0 482.474 3.313 50 5 JGBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)c1 ZINC000013108036 556304564 /nfs/dbraw/zinc/30/45/64/556304564.db2.gz QVOWBXFVRAXOKN-QHCPKHFHSA-N 0 0 497.573 3.008 50 5 JGBARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000028065660 556315724 /nfs/dbraw/zinc/31/57/24/556315724.db2.gz LWUWPTNJHKMXPS-UHFFFAOYSA-N 0 0 467.309 3.449 50 5 JGBARN C[C@@H](NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(S(N)(=O)=O)cc1 ZINC000013130571 556355889 /nfs/dbraw/zinc/35/58/89/556355889.db2.gz GZDXTXYTIULQIA-SNVBAGLBSA-N 0 0 463.459 3.231 50 5 JGBARN Cc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000013134824 556364754 /nfs/dbraw/zinc/36/47/54/556364754.db2.gz HRTCXCAJBQGSPU-UHFFFAOYSA-N 0 0 460.541 3.205 50 5 JGBARN CS(=O)(=O)c1ccc(NCCNC(=O)CCc2cccc(Cl)c2Cl)c([N+](=O)[O-])c1 ZINC000031711054 556402010 /nfs/dbraw/zinc/40/20/10/556402010.db2.gz KXHOELYPDWPWNF-UHFFFAOYSA-N 0 0 460.339 3.466 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc2ccccc2c1 ZINC000031937300 556411674 /nfs/dbraw/zinc/41/16/74/556411674.db2.gz OLTUTADAUJBIKD-NFFVHWSESA-N 0 0 452.470 3.257 50 5 JGBARN Cc1cccc([C@H](CC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])NC(N)=O)c1 ZINC000032796276 556495330 /nfs/dbraw/zinc/49/53/30/556495330.db2.gz RIMHSAVKQFGUJN-INIZCTEOSA-N 0 0 453.421 3.250 50 5 JGBARN CS(=O)(=O)c1ccc(N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C2)c([N+](=O)[O-])c1 ZINC000032841289 556508044 /nfs/dbraw/zinc/50/80/44/556508044.db2.gz YNACDTVGVNQJIJ-LBPRGKRZSA-N 0 0 469.445 3.444 50 5 JGBARN CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000032856097 556512692 /nfs/dbraw/zinc/51/26/92/556512692.db2.gz QSPHATJHUINCSX-UHFFFAOYSA-N 0 0 482.415 3.284 50 5 JGBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCN(C(=O)C4CCCC4)CC3)c([N+](=O)[O-])c2)C1 ZINC000032912495 556537077 /nfs/dbraw/zinc/53/70/77/556537077.db2.gz FEOHKMREFWDURX-SFHVURJKSA-N 0 0 478.615 3.244 50 5 JGBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCS(=O)(=O)Cc3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000032916240 556540254 /nfs/dbraw/zinc/54/02/54/556540254.db2.gz NZJCYPSERPGWDQ-QZTJIDSGSA-N 0 0 495.623 3.288 50 5 JGBARN Cc1nc(-c2ccc3c(c2)CCN3C(=O)Cn2cnc3cc(F)c([N+](=O)[O-])cc3c2=O)cs1 ZINC000032934995 556550167 /nfs/dbraw/zinc/55/01/67/556550167.db2.gz XCRISAKHUIKMJQ-UHFFFAOYSA-N 0 0 465.466 3.465 50 5 JGBARN CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)CC2)c(F)c1 ZINC000008666221 562948818 /nfs/dbraw/zinc/94/88/18/562948818.db2.gz AWKVHISJBMJMNQ-UHFFFAOYSA-N 0 0 483.544 3.041 50 5 JGBARN COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000008670212 562949122 /nfs/dbraw/zinc/94/91/22/562949122.db2.gz WRVRXSXUPNJCAC-UHFFFAOYSA-N 0 0 461.452 3.047 50 5 JGBARN O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000008671540 562949533 /nfs/dbraw/zinc/94/95/33/562949533.db2.gz WLRIYZCEELRCKN-UHFFFAOYSA-N 0 0 467.511 3.091 50 5 aggregator JGBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1 ZINC000008682865 562951607 /nfs/dbraw/zinc/95/16/07/562951607.db2.gz DXNVHQKJOWGGBH-UHFFFAOYSA-N 0 0 484.512 3.095 50 5 JGBARN CN(CC(=O)Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000008687833 562953592 /nfs/dbraw/zinc/95/35/92/562953592.db2.gz WMLJTAJNVWOKDW-UHFFFAOYSA-N 0 0 466.947 3.498 50 5 JGBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000008691885 562954182 /nfs/dbraw/zinc/95/41/82/562954182.db2.gz DLSMZINFOOZQFN-UHFFFAOYSA-N 0 0 460.390 3.033 50 5 JGBARN CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OCC ZINC000036329695 563125917 /nfs/dbraw/zinc/12/59/17/563125917.db2.gz IVXSKBCTDLWJOU-UHFFFAOYSA-N 0 0 464.544 3.072 50 5 JGBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000008718842 569597188 /nfs/dbraw/zinc/59/71/88/569597188.db2.gz YWCRWDLVRZTDNB-INIZCTEOSA-N 0 0 466.588 3.306 50 5 JGBARN C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000032994622 569609998 /nfs/dbraw/zinc/60/99/98/569609998.db2.gz CMRZTKXOLNSTNI-AWEZNQCLSA-N 0 0 461.496 3.181 50 5 JGBARN Cc1cc(C)n2nc(SCc3ccccc3C(=O)NC[C@H](O)c3ccc([N+](=O)[O-])cc3)nc2n1 ZINC000032999809 569613754 /nfs/dbraw/zinc/61/37/54/569613754.db2.gz WISKBAZVXSNEIT-FQEVSTJZSA-N 0 0 478.534 3.405 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000034859767 569667787 /nfs/dbraw/zinc/66/77/87/569667787.db2.gz SISWGPNGEKKGDI-LJQANCHMSA-N 0 0 487.607 3.482 50 5 JGBARN CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000034888249 569669053 /nfs/dbraw/zinc/66/90/53/569669053.db2.gz HYOWNEMNFGLEQO-UHFFFAOYSA-N 0 0 472.567 3.299 50 5 JGBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000034888632 569669067 /nfs/dbraw/zinc/66/90/67/569669067.db2.gz UZHSIRWRSZHKEA-UHFFFAOYSA-N 0 0 480.546 3.401 50 5 JGBARN Cc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000034905381 569670419 /nfs/dbraw/zinc/67/04/19/569670419.db2.gz QUBKIHYUIYVVRJ-UHFFFAOYSA-N 0 0 454.508 3.407 50 5 JGBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccccc1Br ZINC000035283958 569679445 /nfs/dbraw/zinc/67/94/45/569679445.db2.gz KQLYBSUVHVIBEZ-AWEZNQCLSA-N 0 0 483.388 3.467 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286338 569683946 /nfs/dbraw/zinc/68/39/46/569683946.db2.gz FPUXIZUJRPKXEL-DEOSSOPVSA-N 0 0 493.564 3.205 50 5 JGBARN O=C(COc1ccc(Nc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000089845716 569720051 /nfs/dbraw/zinc/72/00/51/569720051.db2.gz REXXDJNGZCTFGP-UHFFFAOYSA-N 0 0 496.545 3.250 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1 ZINC000089929762 569720415 /nfs/dbraw/zinc/72/04/15/569720415.db2.gz YPGAGDKHLJGYGF-CQSZACIVSA-N 0 0 463.512 3.427 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000089969046 569720605 /nfs/dbraw/zinc/72/06/05/569720605.db2.gz GLUFVYOWYNGHJK-UHFFFAOYSA-N 0 0 469.903 3.074 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1)C(=O)C1CCC1 ZINC000035945907 569733025 /nfs/dbraw/zinc/73/30/25/569733025.db2.gz OYLJMZGVDYCHSG-HXUWFJFHSA-N 0 0 454.483 3.141 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)C1CCC1 ZINC000035945906 569733055 /nfs/dbraw/zinc/73/30/55/569733055.db2.gz OYLJMZGVDYCHSG-FQEVSTJZSA-N 0 0 454.483 3.141 50 5 JGBARN CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1 ZINC000035945867 569733082 /nfs/dbraw/zinc/73/30/82/569733082.db2.gz CGSLGMHYNANOMB-NRFANRHFSA-N 0 0 465.466 3.439 50 5 JGBARN O=C(/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1csc(CC(=O)NCc2ccccc2)n1 ZINC000098003934 569749507 /nfs/dbraw/zinc/74/95/07/569749507.db2.gz RNDWPBNUDHJHES-SREVYHEPSA-N 0 0 481.486 3.396 50 5 JGBARN COc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100558712 569764601 /nfs/dbraw/zinc/76/46/01/569764601.db2.gz ILHCCLPIQLFLPQ-UHFFFAOYSA-N 0 0 457.534 3.248 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccco3)c2=N)cc1 ZINC000100674754 569766622 /nfs/dbraw/zinc/76/66/22/569766622.db2.gz YETZARFYWXHNBQ-UHFFFAOYSA-N 0 0 460.515 3.220 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3cccnc3)c2=N)cc1 ZINC000100680773 569766807 /nfs/dbraw/zinc/76/68/07/569766807.db2.gz XEISDCKCFLTHEC-UHFFFAOYSA-N 0 0 471.542 3.022 50 5 JGBARN C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2cccnc2)c1=N)c1ccccc1 ZINC000100677839 569766809 /nfs/dbraw/zinc/76/68/09/569766809.db2.gz FULJQVPWAOTGOR-KRWDZBQOSA-N 0 0 450.502 3.063 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1Cc1cccnc1)c2=O ZINC000100677795 569766829 /nfs/dbraw/zinc/76/68/29/569766829.db2.gz MMAPOHBXLGWXFE-UHFFFAOYSA-N 0 0 491.960 3.367 50 5 JGBARN CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100877327 569773890 /nfs/dbraw/zinc/77/38/90/569773890.db2.gz WKQDCFFFMOCMAN-DQRAZIAOSA-N 0 0 453.432 3.022 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCO5)c(O)c23)cc1 ZINC000100884651 569774137 /nfs/dbraw/zinc/77/41/37/569774137.db2.gz BLLWKUZDXPENLR-IRLDBZIGSA-N 0 0 456.414 3.106 50 5 JGBARN O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619110 569778564 /nfs/dbraw/zinc/77/85/64/569778564.db2.gz FKYVSPFSIYOKDY-UHFFFAOYSA-N 0 0 458.413 3.336 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCOC(C)C)c(=O)n2c1 ZINC000101116031 569783459 /nfs/dbraw/zinc/78/34/59/569783459.db2.gz HWUOXLHBIGZJAB-UHFFFAOYSA-N 0 0 459.550 3.182 50 5 JGBARN COc1ccc(Cn2c(=N)c(C(=O)NCc3ccc(F)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101158474 569784991 /nfs/dbraw/zinc/78/49/91/569784991.db2.gz GYHHACSJRGEHNW-UHFFFAOYSA-N 0 0 483.503 3.255 50 5 JGBARN O=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000101218559 569787336 /nfs/dbraw/zinc/78/73/36/569787336.db2.gz PJEGCFLASCHJSW-UHFFFAOYSA-N 0 0 465.378 3.270 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000101483342 569799246 /nfs/dbraw/zinc/79/92/46/569799246.db2.gz CLGKSYUBPOAEEQ-PIAWWSJMSA-N 0 0 487.512 3.232 50 5 JGBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCS(=O)(=O)c3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000040139253 569817654 /nfs/dbraw/zinc/81/76/54/569817654.db2.gz HFHXCIAORSGSCF-CALCHBBNSA-N 0 0 481.596 3.147 50 5 JGBARN CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCC)nc2N[C@]1(O)c1ccccc1 ZINC000044973735 569839839 /nfs/dbraw/zinc/83/98/39/569839839.db2.gz VSTFDSMQQMKSKR-VUMVONDWSA-N 0 0 496.545 3.372 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000229609375 570040608 /nfs/dbraw/zinc/04/06/08/570040608.db2.gz RSMMQWYWDHQFQF-BJESRGMDSA-N 0 0 466.453 3.356 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 ZINC000229877117 570041566 /nfs/dbraw/zinc/04/15/66/570041566.db2.gz ZYKKMTQQEOTIMY-ZDFPQIBNSA-N 0 0 455.426 3.461 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000229873495 570041608 /nfs/dbraw/zinc/04/16/08/570041608.db2.gz XLHBWNLYYZPSFT-UVUJQTEASA-N 0 0 455.426 3.461 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000245254842 570059751 /nfs/dbraw/zinc/05/97/51/570059751.db2.gz CLGKSYUBPOAEEQ-GPDNFFQDSA-N 0 0 487.512 3.232 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000245327742 570065529 /nfs/dbraw/zinc/06/55/29/570065529.db2.gz PVYHLQMIDHACIG-MVJPYGJCSA-N 0 0 469.881 3.092 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000247339432 570067805 /nfs/dbraw/zinc/06/78/05/570067805.db2.gz RSMMQWYWDHQFQF-LUKWVAJMSA-N 0 0 466.453 3.356 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000248092780 570073906 /nfs/dbraw/zinc/07/39/06/570073906.db2.gz HILNBSFOFBPYJF-IPRDPGLQSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248125072 570074847 /nfs/dbraw/zinc/07/48/47/570074847.db2.gz UHBWMFJLDKFMTC-JSXRDJHFSA-N 0 0 460.490 3.397 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@H]23)C1O ZINC000248126025 570074850 /nfs/dbraw/zinc/07/48/50/570074850.db2.gz HTCZVYAVWCEEIZ-LMDOGRNLSA-N 0 0 485.452 3.469 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000248126048 570074864 /nfs/dbraw/zinc/07/48/64/570074864.db2.gz HTTAJJBTILUYAS-LWSSLDFYSA-N 0 0 496.479 3.365 50 5 JGBARN CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@H]1c1ccccc1 ZINC000249683494 570078513 /nfs/dbraw/zinc/07/85/13/570078513.db2.gz CVEMJILOHWSCIO-AUSIDOKSSA-N 0 0 450.520 3.111 50 5 JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000252477402 570081607 /nfs/dbraw/zinc/08/16/07/570081607.db2.gz NDOHQNCPAMAMBR-QFIPXVFZSA-N 0 0 493.541 3.104 50 5 JGBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@H]34)C2O)cc1 ZINC000253486979 570099705 /nfs/dbraw/zinc/09/97/05/570099705.db2.gz BWRDWAGCVSNESM-LDVJMBRRSA-N 0 0 488.500 3.371 50 5 JGBARN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000000695931 193899154 /nfs/dbraw/zinc/89/91/54/193899154.db2.gz NXQVXKWVKBCPGA-UHFFFAOYSA-N 0 0 473.511 3.250 50 5 JGBARN Cn1c(=O)c2c3nc4cc(Cl)cc(Cl)c4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O ZINC000001044359 194008511 /nfs/dbraw/zinc/00/85/11/194008511.db2.gz GJMKPKSYMCVMSP-UHFFFAOYSA-N 0 0 453.285 3.396 50 5 JGBARN C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 ZINC000001005626 194001944 /nfs/dbraw/zinc/00/19/44/194001944.db2.gz VRWLIXFCBXMBLR-HQJQHLMTSA-N 0 0 450.324 3.390 50 5 JGBARN COc1cccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000001154050 194052221 /nfs/dbraw/zinc/05/22/21/194052221.db2.gz QBGJGXYNTGDLAG-OAQYLSRUSA-N 0 0 488.452 3.237 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001759372 194135129 /nfs/dbraw/zinc/13/51/29/194135129.db2.gz HHWFQRNCILLGMI-ZMUHTPIZSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 ZINC000001807592 194144160 /nfs/dbraw/zinc/14/41/60/194144160.db2.gz QQLKXDMUIOLMNH-UHFFFAOYSA-N 0 0 471.491 3.337 50 5 JGBARN O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002852343 194166528 /nfs/dbraw/zinc/16/65/28/194166528.db2.gz QUMOKNWWKGAQBU-UHFFFAOYSA-N 0 0 484.559 3.243 50 5 JGBARN CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1OCC ZINC000003009188 194203423 /nfs/dbraw/zinc/20/34/23/194203423.db2.gz OIFZGJQFTVSMNY-UHFFFAOYSA-N 0 0 486.506 3.259 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000002992498 194196730 /nfs/dbraw/zinc/19/67/30/194196730.db2.gz LWZIVCAZBIIBRY-QMDZLVRISA-N 0 0 485.543 3.021 50 5 JGBARN C[C@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003298232 194271419 /nfs/dbraw/zinc/27/14/19/194271419.db2.gz DKRAEHZCNDXAOM-ZDUSSCGKSA-N 0 0 456.842 3.037 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000003323053 194281643 /nfs/dbraw/zinc/28/16/43/194281643.db2.gz VLUITMQECUMOGG-UHFFFAOYSA-N 0 0 468.487 3.061 50 5 JGBARN O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)Nc1cc([N+](=O)[O-])ccc1F ZINC000003352429 194296431 /nfs/dbraw/zinc/29/64/31/194296431.db2.gz KYZAWTPGMMCJMY-UHFFFAOYSA-N 0 0 462.393 3.229 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000003364743 194302565 /nfs/dbraw/zinc/30/25/65/194302565.db2.gz LQHIVLSRRRAMGS-HNNXBMFYSA-N 0 0 488.456 3.487 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000003372739 194306330 /nfs/dbraw/zinc/30/63/30/194306330.db2.gz TXAJKDGFNXRQGQ-CYBMUJFWSA-N 0 0 493.428 3.177 50 5 JGBARN COc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2C)cc1[N+](=O)[O-] ZINC000003442560 194325832 /nfs/dbraw/zinc/32/58/32/194325832.db2.gz TUOMFUXUYUIVNK-UHFFFAOYSA-N 0 0 470.219 3.312 50 5 JGBARN COCCn1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003493481 194333090 /nfs/dbraw/zinc/33/30/90/194333090.db2.gz BZJSNUBYZVKSDP-ZDUSSCGKSA-N 0 0 458.496 3.079 50 5 JGBARN Cc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003545172 194336545 /nfs/dbraw/zinc/33/65/45/194336545.db2.gz TZBZZMATMDWFNE-KRWDZBQOSA-N 0 0 475.457 3.332 50 5 JGBARN COC(=O)c1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1NC(=O)[C@](F)(OC)C(F)(F)F ZINC000003616869 194341413 /nfs/dbraw/zinc/34/14/13/194341413.db2.gz OKMZUXVKPLIFCH-ZDUSSCGKSA-N 0 0 455.298 3.317 50 5 JGBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000004046013 194372092 /nfs/dbraw/zinc/37/20/92/194372092.db2.gz MYCMDPBZTJGUID-UHFFFAOYSA-N 0 0 466.872 3.325 50 5 JGBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000005944726 194409142 /nfs/dbraw/zinc/40/91/42/194409142.db2.gz YULYGVFOYYNEDU-UHFFFAOYSA-N 0 0 454.527 3.181 50 5 JGBARN Nc1ccc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000009119156 194542275 /nfs/dbraw/zinc/54/22/75/194542275.db2.gz RZLICROBFYNHQJ-UHFFFAOYSA-N 0 0 469.475 3.400 50 5 JGBARN O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000009138338 194563541 /nfs/dbraw/zinc/56/35/41/194563541.db2.gz DDNATGMQAKTWLG-UHFFFAOYSA-N 0 0 460.295 3.175 50 5 JGBARN O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2 ZINC000009282885 194656273 /nfs/dbraw/zinc/65/62/73/194656273.db2.gz HVSWOLBLLKUOQC-UHFFFAOYSA-N 0 0 470.507 3.206 50 5 JGBARN CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000009306241 194677786 /nfs/dbraw/zinc/67/77/86/194677786.db2.gz OMWNFZHLVZSHPM-UHFFFAOYSA-N 0 0 486.529 3.357 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000009318131 194688991 /nfs/dbraw/zinc/68/89/91/194688991.db2.gz YRNLKKLRXPLCHQ-UHFFFAOYSA-N 0 0 482.518 3.179 50 5 JGBARN COC1CCN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])CC1 ZINC000009322690 194691244 /nfs/dbraw/zinc/69/12/44/194691244.db2.gz UFWOUNVFMKXVFM-UHFFFAOYSA-N 0 0 488.566 3.247 50 5 JGBARN CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccccc1[N+](=O)[O-] ZINC000009328778 194693873 /nfs/dbraw/zinc/69/38/73/194693873.db2.gz GEIKWUKSLVGUGN-UHFFFAOYSA-N 0 0 457.512 3.446 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000009439426 194785080 /nfs/dbraw/zinc/78/50/80/194785080.db2.gz WZGXHSZZUISZGY-UHFFFAOYSA-N 0 0 492.604 3.138 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)NCCCCNc2ccc([N+](=O)[O-])c3cccnc23)cc1 ZINC000009892006 195015674 /nfs/dbraw/zinc/01/56/74/195015674.db2.gz DBFXLEORRUPATP-UHFFFAOYSA-N 0 0 457.512 3.272 50 5 JGBARN O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009882442 195010534 /nfs/dbraw/zinc/01/05/34/195010534.db2.gz OBRHWDTYVOYMDG-UHFFFAOYSA-N 0 0 466.269 3.197 50 5 JGBARN C[C@@H](NS(=O)(=O)c1cccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1 ZINC000009890890 195015146 /nfs/dbraw/zinc/01/51/46/195015146.db2.gz XZCNLKSLEPRAFE-QGZVFWFLSA-N 0 0 468.535 3.476 50 5 JGBARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009964016 195040983 /nfs/dbraw/zinc/04/09/83/195040983.db2.gz BMADVYZOPRQIOO-UHFFFAOYSA-N 0 0 479.493 3.029 50 5 JGBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cc(=O)n2c(n1)sc1c2CCCC1 ZINC000009960072 195038732 /nfs/dbraw/zinc/03/87/32/195038732.db2.gz HZZQSAFEDKRILF-AATRIKPKSA-N 0 0 455.448 3.028 50 5 JGBARN COc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(C)cc1[N+](=O)[O-] ZINC000012618124 195055665 /nfs/dbraw/zinc/05/56/65/195055665.db2.gz KWMGSOWPPFWXCC-LJQANCHMSA-N 0 0 483.477 3.104 50 5 JGBARN Cn1ccnc1[C@@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000012629659 195061739 /nfs/dbraw/zinc/06/17/39/195061739.db2.gz PJIVOWVHMPNNJB-FQEVSTJZSA-N 0 0 455.902 3.338 50 5 JGBARN C[C@@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000012700008 195091055 /nfs/dbraw/zinc/09/10/55/195091055.db2.gz WLCKFEZCXBNJBK-CALCHBBNSA-N 0 0 454.593 3.069 50 5 JGBARN C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012765783 195113710 /nfs/dbraw/zinc/11/37/10/195113710.db2.gz UJEHVNGDHCFJRM-INIZCTEOSA-N 0 0 493.486 3.221 50 5 JGBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012789277 195130458 /nfs/dbraw/zinc/13/04/58/195130458.db2.gz WJOCQUZKMKQDIM-UHFFFAOYSA-N 0 0 463.943 3.274 50 5 JGBARN Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000012791497 195132400 /nfs/dbraw/zinc/13/24/00/195132400.db2.gz UYTUUKJSLCGGJW-MRXNPFEDSA-N 0 0 475.523 3.262 50 5 JGBARN CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012793953 195134242 /nfs/dbraw/zinc/13/42/42/195134242.db2.gz XLIRSPAIHLNZJY-UHFFFAOYSA-N 0 0 473.507 3.024 50 5 JGBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000012894913 195174947 /nfs/dbraw/zinc/17/49/47/195174947.db2.gz ZHRLXTBDXNAHCS-UHFFFAOYSA-N 0 0 476.465 3.254 50 5 JGBARN O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020646344 195194818 /nfs/dbraw/zinc/19/48/18/195194818.db2.gz PCGOSCKUWDIPGJ-UHFFFAOYSA-N 0 0 476.920 3.188 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000020662489 195196098 /nfs/dbraw/zinc/19/60/98/195196098.db2.gz OTEDDZGXUXWWMQ-UHFFFAOYSA-N 0 0 452.143 3.428 50 5 JGBARN Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000020663070 195196877 /nfs/dbraw/zinc/19/68/77/195196877.db2.gz KNLCUAVCLRXCGC-BZFPCLRHSA-N 0 0 498.539 3.482 50 5 biogenic JGBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc(S(=O)(=O)C[C@@H]4CCCO4)c([N+](=O)[O-])c3)CC2)c1 ZINC000020663590 195197094 /nfs/dbraw/zinc/19/70/94/195197094.db2.gz XVMHCZHPXRZFEV-FQEVSTJZSA-N 0 0 487.578 3.127 50 5 JGBARN CCOC(=O)CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-] ZINC000020664157 195197391 /nfs/dbraw/zinc/19/73/91/195197391.db2.gz IQOKLNZKVMABRC-UHFFFAOYSA-N 0 0 499.998 3.414 50 5 JGBARN CCOC(=O)CSc1ccc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1[N+](=O)[O-] ZINC000020664156 195197464 /nfs/dbraw/zinc/19/74/64/195197464.db2.gz YUISPRKTMXMHOT-UHFFFAOYSA-N 0 0 493.607 3.378 50 5 JGBARN COc1ccc(-n2c(=O)c3c[nH]nc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000020664469 195197534 /nfs/dbraw/zinc/19/75/34/195197534.db2.gz NGPURLZEVYBFHQ-UHFFFAOYSA-N 0 0 486.897 3.410 50 5 JGBARN O=C(NCCN1CCOCC1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020664571 195197820 /nfs/dbraw/zinc/19/78/20/195197820.db2.gz LYQBZDGVJNNZKP-UHFFFAOYSA-N 0 0 452.555 3.116 50 5 JGBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ncccn2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000020900554 195241354 /nfs/dbraw/zinc/24/13/54/195241354.db2.gz NMUXYGCTZVVRSA-UHFFFAOYSA-N 0 0 472.461 3.346 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000020888235 195236499 /nfs/dbraw/zinc/23/64/99/195236499.db2.gz KCKVPZXCHZEHDD-UHFFFAOYSA-N 0 0 495.513 3.450 50 5 JGBARN CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1 ZINC000020893287 195237843 /nfs/dbraw/zinc/23/78/43/195237843.db2.gz PVICJMRLASHGGP-UHFFFAOYSA-N 0 0 466.498 3.008 50 5 JGBARN CC(=O)N1N=C(c2ccccc2I)O[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000021090774 195274432 /nfs/dbraw/zinc/27/44/32/195274432.db2.gz GAUHSMJQALXAGO-QGZVFWFLSA-N 0 0 481.202 3.167 50 5 JGBARN CC(=O)N(C[C@@H]1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O)c1ccc(Br)cc1 ZINC000021091937 195274801 /nfs/dbraw/zinc/27/48/01/195274801.db2.gz SYTVTUNZTUILCP-SFHVURJKSA-N 0 0 461.272 3.277 50 5 JGBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000062679066 195429652 /nfs/dbraw/zinc/42/96/52/195429652.db2.gz XERSLMXZQJMBAA-ZDUSSCGKSA-N 0 0 487.365 3.235 50 5 JGBARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O ZINC000095929374 129939263 /nfs/dbraw/zinc/93/92/63/129939263.db2.gz ZVNQDMHHVJELDF-OAQYLSRUSA-N 0 0 474.433 3.465 50 5 JGBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1CC ZINC000096203541 129986871 /nfs/dbraw/zinc/98/68/71/129986871.db2.gz MEXCXBBDKNYHIO-AWEZNQCLSA-N 0 0 481.575 3.375 50 5 JGBARN CCCN(C)C(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000096203567 129987364 /nfs/dbraw/zinc/98/73/64/129987364.db2.gz AFFDTBXOOFFZAA-UHFFFAOYSA-N 0 0 479.559 3.178 50 5 JGBARN Cc1ccc(C(=O)NC[C@H]2CCCO2)c(C2CC[NH+](Cc3ccc([O-])c([N+](=O)[O-])c3)CC2)n1 ZINC000096281699 130028528 /nfs/dbraw/zinc/02/85/28/130028528.db2.gz CPDTVVDMXMDVTQ-LJQANCHMSA-N 0 0 454.527 3.292 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000103534232 130642386 /nfs/dbraw/zinc/64/23/86/130642386.db2.gz WORYSKVAVHYIQX-MKXGPGLRSA-N 0 0 484.390 3.211 50 5 JGBARN CC(C)(C)CNc1cc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-] ZINC000004125016 518670761 /nfs/dbraw/zinc/67/07/61/518670761.db2.gz AYSSDGMWLKMKAJ-UHFFFAOYSA-N 0 0 477.543 3.472 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000069350833 519820019 /nfs/dbraw/zinc/82/00/19/519820019.db2.gz LUFLRRZGDQGCTC-FQEVSTJZSA-N 0 0 458.490 3.343 50 5 JGBARN CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)c(C(=O)OC)c1C ZINC000016346267 520565871 /nfs/dbraw/zinc/56/58/71/520565871.db2.gz WRTIGLDJCSKWKC-UHFFFAOYSA-N 0 0 451.530 3.437 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000016699993 520816794 /nfs/dbraw/zinc/81/67/94/520816794.db2.gz QZBOEGDMEDPLPS-GTENMVSRSA-N 0 0 469.544 3.157 50 5 JGBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl ZINC000016399773 520898952 /nfs/dbraw/zinc/89/89/52/520898952.db2.gz XJXOGNHFOHLQAV-UHFFFAOYSA-N 0 0 474.945 3.446 50 5 JGBARN CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(CNc2ccncc2[N+](=O)[O-])cc1 ZINC000020219054 521229525 /nfs/dbraw/zinc/22/95/25/521229525.db2.gz WJBFJWXFKHZXNJ-IBGZPJMESA-N 0 0 464.544 3.200 50 5 JGBARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 ZINC000016286197 521299341 /nfs/dbraw/zinc/29/93/41/521299341.db2.gz UXUHPKSYORVBCL-HNNXBMFYSA-N 0 0 472.473 3.200 50 5 JGBARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036264906 521368680 /nfs/dbraw/zinc/36/86/80/521368680.db2.gz RFLDLBRDWMRYBR-UHFFFAOYSA-N 0 0 481.509 3.022 50 5 JGBARN CCN1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000016475339 521699295 /nfs/dbraw/zinc/69/92/95/521699295.db2.gz RSNBIYKNOAFGNP-UHFFFAOYSA-N 0 0 473.961 3.479 50 5 JGBARN COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC ZINC000034863940 521955486 /nfs/dbraw/zinc/95/54/86/521955486.db2.gz FIHNFWRGGVRQIG-LDADJPATSA-N 0 0 487.490 3.087 50 5 JGBARN COCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000012415112 522056321 /nfs/dbraw/zinc/05/63/21/522056321.db2.gz PUJBLNTZUTWQKP-UHFFFAOYSA-N 0 0 456.524 3.382 50 5 JGBARN COc1cc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c([N+](=O)[O-])cc1OC(F)F ZINC000029583625 522118953 /nfs/dbraw/zinc/11/89/53/522118953.db2.gz YFMPCUFHFYGHKW-QGZVFWFLSA-N 0 0 469.416 3.147 50 5 JGBARN COCC(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037398941 522747170 /nfs/dbraw/zinc/74/71/70/522747170.db2.gz ZSIFKTGARHKMKH-UHFFFAOYSA-N 0 0 461.522 3.246 50 5 JGBARN CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12 ZINC000016383784 522806949 /nfs/dbraw/zinc/80/69/49/522806949.db2.gz MYYYXJIFWNQBPI-UHFFFAOYSA-N 0 0 479.522 3.412 50 5 JGBARN COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O ZINC000002813366 523170258 /nfs/dbraw/zinc/17/02/58/523170258.db2.gz AGKDWIAJZIKZCT-GIJQJNRQSA-N 0 0 458.448 3.392 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3Br)c([N+](=O)[O-])c2)CC1 ZINC000036329728 523914936 /nfs/dbraw/zinc/91/49/36/523914936.db2.gz MUSPAKAAYXMGLV-UHFFFAOYSA-N 0 0 474.308 3.225 50 5 JGBARN COc1ccc(OC)c(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])c1 ZINC000020442418 524871919 /nfs/dbraw/zinc/87/19/19/524871919.db2.gz YPCYKMJDHCVDMI-UHFFFAOYSA-N 0 0 465.514 3.050 50 5 JGBARN Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)CC3)CC2=O)cc1 ZINC000009668536 524978205 /nfs/dbraw/zinc/97/82/05/524978205.db2.gz AYBBRJSUTYCAMV-KRWDZBQOSA-N 0 0 468.485 3.273 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)C[C@H](C)O1 ZINC000014330773 525046917 /nfs/dbraw/zinc/04/69/17/525046917.db2.gz IYDYIDDJSUHETJ-GASCZTMLSA-N 0 0 481.958 3.318 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1[N+](=O)[O-] ZINC000009315442 525244355 /nfs/dbraw/zinc/24/43/55/525244355.db2.gz QOMSCCNHRPYQOH-UHFFFAOYSA-N 0 0 495.359 3.241 50 5 JGBARN Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2cc1Cl ZINC000016519630 525689637 /nfs/dbraw/zinc/68/96/37/525689637.db2.gz SZLKLJDIGVARQO-UHFFFAOYSA-N 0 0 477.926 3.170 50 5 JGBARN Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)co2)c(C)c1 ZINC000024834916 525812112 /nfs/dbraw/zinc/81/21/12/525812112.db2.gz AJSLBFRGHVCCHV-UHFFFAOYSA-N 0 0 456.524 3.373 50 5 JGBARN Cc1ccc(-c2noc(CCCCCNC(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)cc1 ZINC000009460016 525875035 /nfs/dbraw/zinc/87/50/35/525875035.db2.gz DCWOAFIPQCRBJA-UHFFFAOYSA-N 0 0 465.466 3.390 50 5 JGBARN C[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016091242 525892409 /nfs/dbraw/zinc/89/24/09/525892409.db2.gz XXJLECZCENROMY-NSHDSACASA-N 0 0 457.361 3.227 50 5 JGBARN C[C@@H](OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-])C(=O)N[C@@H]1CCCc2ccccc21 ZINC000016319128 525893009 /nfs/dbraw/zinc/89/30/09/525893009.db2.gz OSLGKUZHNGTKFO-IIBYNOLFSA-N 0 0 453.495 3.171 50 5 JGBARN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000048300077 525930831 /nfs/dbraw/zinc/93/08/31/525930831.db2.gz ZBSHNVIANNTGSR-UHFFFAOYSA-N 0 0 452.920 3.485 50 5 JGBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1I ZINC000020740795 526115142 /nfs/dbraw/zinc/11/51/42/526115142.db2.gz XKJCTTDXHLHOJE-UHFFFAOYSA-N 0 0 451.264 3.470 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)n1-c1nccs1 ZINC000016051212 526211090 /nfs/dbraw/zinc/21/10/90/526211090.db2.gz BQSZBRSDMNEDGS-UHFFFAOYSA-N 0 0 470.507 3.335 50 5 JGBARN O=C(CN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000017975984 526717975 /nfs/dbraw/zinc/71/79/75/526717975.db2.gz DWQBMHNLPUYCQJ-TXFWVUOCSA-N 0 0 496.475 3.213 50 5 JGBARN O=C(NCc1cccc(F)c1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254773 526719565 /nfs/dbraw/zinc/71/95/65/526719565.db2.gz OWFXQABVESJLIZ-QHCPKHFHSA-N 0 0 468.529 3.367 50 5 JGBARN Cc1onc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000013961284 526855859 /nfs/dbraw/zinc/85/58/59/526855859.db2.gz BJHDPNDSXMCLNN-UHFFFAOYSA-N 0 0 486.286 3.396 50 5 JGBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)NCc1ccc(F)cc1 ZINC000002720087 527056246 /nfs/dbraw/zinc/05/62/46/527056246.db2.gz WPRNGKPKIAZTOI-UHFFFAOYSA-N 0 0 472.523 3.337 50 5 JGBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)CCC2=O)c([N+](=O)[O-])c1 ZINC000016361728 527333228 /nfs/dbraw/zinc/33/32/28/527333228.db2.gz CQUHWPGRCWAMQJ-UHFFFAOYSA-N 0 0 450.373 3.427 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1 ZINC000034694139 527459016 /nfs/dbraw/zinc/45/90/16/527459016.db2.gz HWRWGIXDEABUDT-UHFFFAOYSA-N 0 0 461.409 3.086 50 5 JGBARN O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCN(c3ccccn3)CC2)n1-c1ccccc1F ZINC000013574126 527461178 /nfs/dbraw/zinc/46/11/78/527461178.db2.gz WZHNLEFISBCIQQ-UHFFFAOYSA-N 0 0 460.469 3.150 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)Nc2ccc(F)cc2)nn1C ZINC000096278822 535179621 /nfs/dbraw/zinc/17/96/21/535179621.db2.gz GUXWQIUDYPSRIA-UHFFFAOYSA-N 0 0 477.474 3.200 50 5 JGBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C)CCC2 ZINC000000845115 553795467 /nfs/dbraw/zinc/79/54/67/553795467.db2.gz OCGVZNWLERVGGI-UHFFFAOYSA-N 0 0 457.306 3.228 50 5 JGBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000000941709 553877304 /nfs/dbraw/zinc/87/73/04/553877304.db2.gz DZQCMIOSBYXUNF-UHFFFAOYSA-N 0 0 475.413 3.165 50 5 JGBARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000001865852 553998831 /nfs/dbraw/zinc/99/88/31/553998831.db2.gz WALQZQLPRFHDQH-UHFFFAOYSA-N 0 0 484.486 3.400 50 5 JGBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1C[C@@H]1CCCO1 ZINC000002254038 554117442 /nfs/dbraw/zinc/11/74/42/554117442.db2.gz BNCBBGKFXUTDEJ-INIZCTEOSA-N 0 0 455.474 3.500 50 5 JGBARN COc1cc2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c(=O)c2cc1OC ZINC000002401570 554186021 /nfs/dbraw/zinc/18/60/21/554186021.db2.gz IWIOBWRGTFYUEW-UHFFFAOYSA-N 0 0 462.487 3.214 50 5 JGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000002462846 554223927 /nfs/dbraw/zinc/22/39/27/554223927.db2.gz BHIMLGSBCGNBBO-NHCUHLMSSA-N 0 0 461.405 3.495 50 5 JGBARN O=C(CSc1nc2ccccc2[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002488971 554227044 /nfs/dbraw/zinc/22/70/44/554227044.db2.gz VQDVYHVREPBSLD-UHFFFAOYSA-N 0 0 475.533 3.491 50 5 JGBARN C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1=O ZINC000002634189 554255258 /nfs/dbraw/zinc/25/52/58/554255258.db2.gz FXMSBMRLCVFZEK-SFHVURJKSA-N 0 0 455.229 3.446 50 5 JGBARN Cc1cc(C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1Cc1cccs1 ZINC000002664542 554277372 /nfs/dbraw/zinc/27/73/72/554277372.db2.gz IWVJXQNGDAVQJC-UHFFFAOYSA-N 0 0 481.486 3.145 50 5 JGBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)NCc1ccccc1 ZINC000002720086 554305424 /nfs/dbraw/zinc/30/54/24/554305424.db2.gz CESBOUIAKGCASV-UHFFFAOYSA-N 0 0 454.533 3.197 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N(c1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002752307 554326892 /nfs/dbraw/zinc/32/68/92/554326892.db2.gz HEYHCPVATTYIAZ-UHFFFAOYSA-N 0 0 499.429 3.365 50 5 JGBARN O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000002779113 554341111 /nfs/dbraw/zinc/34/11/11/554341111.db2.gz KTWVRLJWBUGXIX-UHFFFAOYSA-N 0 0 452.393 3.345 50 5 JGBARN O=c1/c(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 ZINC000002833666 554368799 /nfs/dbraw/zinc/36/87/99/554368799.db2.gz WLRSEVLGCSEBAZ-ATASCALFSA-N 0 0 474.454 3.379 50 5 JGBARN COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c([N+](=O)[O-])cc1OC ZINC000002875557 554398028 /nfs/dbraw/zinc/39/80/28/554398028.db2.gz TVWMBXRLCCNMAO-UHFFFAOYSA-N 0 0 463.512 3.475 50 5 JGBARN Cc1cc(C(=O)OCC[C@@H]2CCCCN2C2=NS(=O)(=O)c3ccccc32)ccc1[N+](=O)[O-] ZINC000003583409 554466709 /nfs/dbraw/zinc/46/67/09/554466709.db2.gz OZEOXSLYMDLCBD-KRWDZBQOSA-N 0 0 457.508 3.454 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000008398728 554573728 /nfs/dbraw/zinc/57/37/28/554573728.db2.gz UMMSOLPPKNWVPA-RJKLFALQSA-N 0 0 475.526 3.372 50 5 JGBARN Cn1c2cn(Cc3ccco3)c(-c3cc([N+](=O)[O-])ccc3Br)c2c(=O)n(C)c1=O ZINC000008738397 554640122 /nfs/dbraw/zinc/64/01/22/554640122.db2.gz QXWGLRNBJNESLV-UHFFFAOYSA-N 0 0 459.256 3.018 50 5 JGBARN CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(C)cc1 ZINC000008753520 554655203 /nfs/dbraw/zinc/65/52/03/554655203.db2.gz HQPBCXLSLORVOA-GOSISDBHSA-N 0 0 454.435 3.443 50 5 JGBARN COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000008767688 554668235 /nfs/dbraw/zinc/66/82/35/554668235.db2.gz NMSRJMKRCWRLNZ-QFIPXVFZSA-N 0 0 477.477 3.265 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000008809392 554687992 /nfs/dbraw/zinc/68/79/92/554687992.db2.gz CCOIJSWJQINUQF-YWFITGJYSA-N 0 0 483.933 3.360 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008824355 554711487 /nfs/dbraw/zinc/71/14/87/554711487.db2.gz OBWXCDPURBFRFE-ACJLOTCBSA-N 0 0 483.930 3.122 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c([N+](=O)[O-])c1 ZINC000008888787 554779827 /nfs/dbraw/zinc/77/98/27/554779827.db2.gz WDSWWZZXNDZQSM-IBGZPJMESA-N 0 0 461.272 3.071 50 5 JGBARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000009042883 554869582 /nfs/dbraw/zinc/86/95/82/554869582.db2.gz GINIKFICZMWXND-UHFFFAOYSA-N 0 0 495.536 3.018 50 5 JGBARN O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009127612 554922970 /nfs/dbraw/zinc/92/29/70/554922970.db2.gz DHVDECQMQDANPW-UHFFFAOYSA-N 0 0 457.867 3.189 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)cc1[N+](=O)[O-] ZINC000009129077 554926813 /nfs/dbraw/zinc/92/68/13/554926813.db2.gz KMXAYYPYRVOZNQ-UHFFFAOYSA-N 0 0 450.451 3.135 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O ZINC000009154271 554944658 /nfs/dbraw/zinc/94/46/58/554944658.db2.gz NVBAFLNHIYBPFR-UHFFFAOYSA-N 0 0 496.426 3.316 50 5 JGBARN CCc1nnc2sc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nn12 ZINC000009192643 554965843 /nfs/dbraw/zinc/96/58/43/554965843.db2.gz NCPVNMVEUSWWGG-UHFFFAOYSA-N 0 0 479.522 3.412 50 5 JGBARN CC1CCN(Cc2nc3sc4c(c3c(N3CCN(c5c([N+](=O)[O-])ncn5C)CC3)n2)CCC4)CC1 ZINC000009201923 554972543 /nfs/dbraw/zinc/97/25/43/554972543.db2.gz MBUUOXACUPMFIB-UHFFFAOYSA-N 0 0 496.641 3.380 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1cccc(OC)c1 ZINC000009222209 554990978 /nfs/dbraw/zinc/99/09/78/554990978.db2.gz MJQOSESNKMPAET-WEMUOSSPSA-N 0 0 474.517 3.465 50 5 JGBARN O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000009245294 555021155 /nfs/dbraw/zinc/02/11/55/555021155.db2.gz ACYFGLMOHDYWKN-UHFFFAOYSA-N 0 0 455.895 3.104 50 5 JGBARN C[C@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000009284356 555057095 /nfs/dbraw/zinc/05/70/95/555057095.db2.gz WFKLZAAYCJNKHX-LBPRGKRZSA-N 0 0 453.373 3.304 50 5 JGBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4nccs4)n23)C1 ZINC000009307998 555081566 /nfs/dbraw/zinc/08/15/66/555081566.db2.gz YMQIHUCKKQVFDX-VIFPVBQESA-N 0 0 456.582 3.299 50 5 JGBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n23)C1 ZINC000009345764 555112232 /nfs/dbraw/zinc/11/22/32/555112232.db2.gz VFMGMUJEFBYITF-LLVKDONJSA-N 0 0 453.553 3.113 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@H](c2c[nH]c4ccccc42)OCC3)c(=O)n(C)c1=O ZINC000009348183 555114356 /nfs/dbraw/zinc/11/43/56/555114356.db2.gz FQCMPPRGHHQMNP-QHCPKHFHSA-N 0 0 471.473 3.215 50 5 JGBARN CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000009352558 555117718 /nfs/dbraw/zinc/11/77/18/555117718.db2.gz NPWFDJMJJBFBSK-UHFFFAOYSA-N 0 0 459.524 3.416 50 5 JGBARN O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)Nc1nc2c(s1)CCCC2 ZINC000009379418 555141648 /nfs/dbraw/zinc/14/16/48/555141648.db2.gz XTHFQZHAABJOHG-UHFFFAOYSA-N 0 0 491.551 3.052 50 5 JGBARN CC(C)C[C@H](C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O ZINC000009440127 555210362 /nfs/dbraw/zinc/21/03/62/555210362.db2.gz YYEOEZQGDSAQGH-LJQANCHMSA-N 0 0 454.435 3.215 50 5 JGBARN O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccco1 ZINC000009442024 555213639 /nfs/dbraw/zinc/21/36/39/555213639.db2.gz JHUQVXFJTHMHGG-IBGZPJMESA-N 0 0 452.419 3.139 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCc1ccc(C(F)(F)F)cc1 ZINC000009461249 555228673 /nfs/dbraw/zinc/22/86/73/555228673.db2.gz WYQYTJZPBRCGMO-UHFFFAOYSA-N 0 0 459.446 3.289 50 5 JGBARN NS(=O)(=O)c1ccc(CN[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000009492029 555271024 /nfs/dbraw/zinc/27/10/24/555271024.db2.gz QUIYQLYPLUOXAM-HXUWFJFHSA-N 0 0 474.926 3.365 50 5 JGBARN O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000009500314 555284997 /nfs/dbraw/zinc/28/49/97/555284997.db2.gz VBBLQRXLICGYDN-UHFFFAOYSA-N 0 0 455.895 3.104 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009507248 555291355 /nfs/dbraw/zinc/29/13/55/555291355.db2.gz ZYMCGYKXJNICCY-UHFFFAOYSA-N 0 0 460.446 3.038 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 ZINC000009539702 555331467 /nfs/dbraw/zinc/33/14/67/555331467.db2.gz BFDQYEYQGCDZOM-UHFFFAOYSA-N 0 0 494.891 3.420 50 5 JGBARN CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)N1C(=O)c2ccccc2C1=O ZINC000009562520 555363409 /nfs/dbraw/zinc/36/34/09/555363409.db2.gz RAQCHLOCBKYGSR-SFHVURJKSA-N 0 0 493.394 3.416 50 5 JGBARN CNc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000009581185 555387658 /nfs/dbraw/zinc/38/76/58/555387658.db2.gz RZKIXNLMATWIMB-UHFFFAOYSA-N 0 0 468.535 3.487 50 5 JGBARN CC[C@H](Sc1nnc(CC(=O)Nc2ccccc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583188 555390809 /nfs/dbraw/zinc/39/08/09/555390809.db2.gz HJIVWFFSRQXYGS-KRWDZBQOSA-N 0 0 454.512 3.414 50 5 JGBARN C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009586807 555397771 /nfs/dbraw/zinc/39/77/71/555397771.db2.gz FKRCPVBVVKYRKN-HCVBEMKVSA-N 0 0 463.918 3.451 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(Cl)nc4ccccc43)CC2)cc1N1CCOCC1 ZINC000009720460 555451964 /nfs/dbraw/zinc/45/19/64/555451964.db2.gz AGDQCTJHUZXGMG-UHFFFAOYSA-N 0 0 454.918 3.355 50 5 JGBARN CCNc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)cc1[N+](=O)[O-] ZINC000009630458 555458254 /nfs/dbraw/zinc/45/82/54/555458254.db2.gz UOZULMNYGISXRW-SFHVURJKSA-N 0 0 474.495 3.116 50 5 JGBARN Cc1ccc(C(=O)C2=C3C(O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]3CCCN23)cc1 ZINC000013557153 555494254 /nfs/dbraw/zinc/49/42/54/555494254.db2.gz XMUPEQLYMANZPM-NBYUQASBSA-N 0 0 453.882 3.392 50 5 JGBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1OC ZINC000013632934 555542805 /nfs/dbraw/zinc/54/28/05/555542805.db2.gz DGTHASSTAXRCPV-UHFFFAOYSA-N 0 0 465.510 3.377 50 5 JGBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@@H]5CCCN(S(C)(=O)=O)C5)nc34)c21 ZINC000013644060 555549303 /nfs/dbraw/zinc/54/93/03/555549303.db2.gz WLAZORHLQDGLSB-SNVBAGLBSA-N 0 0 470.502 3.353 50 5 JGBARN O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1 ZINC000009962590 555565544 /nfs/dbraw/zinc/56/55/44/555565544.db2.gz UQTUISKZPVSMGO-UHFFFAOYSA-N 0 0 478.318 3.323 50 5 JGBARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1C ZINC000009984505 555583983 /nfs/dbraw/zinc/58/39/83/555583983.db2.gz WBEQCBJXOWDGPQ-HNNXBMFYSA-N 0 0 463.512 3.118 50 5 JGBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1CCOC ZINC000013712980 555590579 /nfs/dbraw/zinc/59/05/79/555590579.db2.gz MUPYEDGRIYEVRK-UHFFFAOYSA-N 0 0 457.490 3.280 50 5 JGBARN Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)n1C ZINC000013880036 555638518 /nfs/dbraw/zinc/63/85/18/555638518.db2.gz VWMJARBFVLEEAB-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN COC[C@H](C)NS(=O)(=O)c1ccc(N2CCC(C(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1 ZINC000014328303 555794708 /nfs/dbraw/zinc/79/47/08/555794708.db2.gz FGJDJDKWFOFJCU-INIZCTEOSA-N 0 0 491.566 3.016 50 5 JGBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)C1 ZINC000014360650 555799325 /nfs/dbraw/zinc/79/93/25/555799325.db2.gz SBMBCACGHKUYKN-IYBDPMFKSA-N 0 0 490.534 3.485 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000015018588 555859374 /nfs/dbraw/zinc/85/93/74/555859374.db2.gz LWMITAPCUBJHDQ-PZHBDVNGSA-N 0 0 493.541 3.105 50 5 JGBARN CC(C)C(=O)N1CCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015025970 555865065 /nfs/dbraw/zinc/86/50/65/555865065.db2.gz ORWQLVQXQNQDNN-UHFFFAOYSA-N 0 0 461.522 3.317 50 5 JGBARN COCCn1c2ccccc2nc1SCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000022062712 555868410 /nfs/dbraw/zinc/86/84/10/555868410.db2.gz YTGAZMFWNZTVIV-UHFFFAOYSA-N 0 0 455.540 3.032 50 5 JGBARN COC(=O)c1cc(C(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)cc([N+](=O)[O-])c1 ZINC000011918596 555869027 /nfs/dbraw/zinc/86/90/27/555869027.db2.gz JYEOGRMVWDLKBL-UHFFFAOYSA-N 0 0 456.451 3.337 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000015101209 555876776 /nfs/dbraw/zinc/87/67/76/555876776.db2.gz UETISWIEIZQSBF-INIZCTEOSA-N 0 0 480.974 3.280 50 5 JGBARN Cc1cc(=O)oc2c(C)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)ccc12 ZINC000015116137 555878684 /nfs/dbraw/zinc/87/86/84/555878684.db2.gz ANDXXZFKMQNZHC-UHFFFAOYSA-N 0 0 460.464 3.131 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000015629281 555920288 /nfs/dbraw/zinc/92/02/88/555920288.db2.gz XIKLNZWCURSZCH-UHFFFAOYSA-N 0 0 498.517 3.396 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1I ZINC000015821922 556010454 /nfs/dbraw/zinc/01/04/54/556010454.db2.gz ZUZULBLUTVUSHM-UHFFFAOYSA-N 0 0 457.249 3.335 50 5 JGBARN Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C ZINC000012556013 556041828 /nfs/dbraw/zinc/04/18/28/556041828.db2.gz CUDHDYCRAQBLGI-UHFFFAOYSA-N 0 0 460.556 3.317 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)CC1 ZINC000012561717 556055422 /nfs/dbraw/zinc/05/54/22/556055422.db2.gz BGVCNRJLOBPKIG-UHFFFAOYSA-N 0 0 458.462 3.162 50 5 JGBARN Cc1cc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c([N+](=O)[O-])cc1C ZINC000012565182 556061769 /nfs/dbraw/zinc/06/17/69/556061769.db2.gz FYBFCDBRMTXIGU-QFIPXVFZSA-N 0 0 452.511 3.430 50 5 JGBARN COc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(OC)c1OC ZINC000012571711 556073795 /nfs/dbraw/zinc/07/37/95/556073795.db2.gz ZNJYEIKFEKDXKX-UHFFFAOYSA-N 0 0 469.244 3.179 50 5 JGBARN Cc1nc2ccccc2c2c(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)c3ccccc3n21 ZINC000023656328 556082287 /nfs/dbraw/zinc/08/22/87/556082287.db2.gz XZDSZICHRXVSHG-MRXNPFEDSA-N 0 0 489.557 3.053 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1 ZINC000015952814 556087189 /nfs/dbraw/zinc/08/71/89/556087189.db2.gz JDVUJVYSVMTVON-MJGOQNOKSA-N 0 0 457.534 3.107 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000023861393 556093300 /nfs/dbraw/zinc/09/33/00/556093300.db2.gz WMJSNQCNKHSOFG-LBPRGKRZSA-N 0 0 470.404 3.400 50 5 JGBARN COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC ZINC000015994960 556102947 /nfs/dbraw/zinc/10/29/47/556102947.db2.gz FIHNFWRGGVRQIG-PDGQHHTCSA-N 0 0 487.490 3.087 50 5 JGBARN O=C1C(=O)N(OCc2ccccc2[N+](=O)[O-])[C@H]2CCCC[C@@H]2N1OCc1ccccc1[N+](=O)[O-] ZINC000016034800 556118660 /nfs/dbraw/zinc/11/86/60/556118660.db2.gz VNXYPOIEXLPCGF-PMACEKPBSA-N 0 0 470.438 3.048 50 5 JGBARN O=C1CN(CCCn2ccnc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000016042277 556121791 /nfs/dbraw/zinc/12/17/91/556121791.db2.gz TZWXERXTGQRKCD-RDGATRHJSA-N 0 0 484.516 3.048 50 5 JGBARN CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1 ZINC000024320667 556129318 /nfs/dbraw/zinc/12/93/18/556129318.db2.gz QKMWUBMNRMKKPJ-UHFFFAOYSA-N 0 0 454.936 3.119 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccccc2)CC1 ZINC000012994615 556187091 /nfs/dbraw/zinc/18/70/91/556187091.db2.gz HPFPXHGFSLTELM-UHFFFAOYSA-N 0 0 483.550 3.187 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 ZINC000013000849 556193466 /nfs/dbraw/zinc/19/34/66/556193466.db2.gz AOWHFYDDYLSWPI-UHFFFAOYSA-N 0 0 460.487 3.204 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cn3ccnc3)c2)CC1 ZINC000025170039 556201936 /nfs/dbraw/zinc/20/19/36/556201936.db2.gz CBYYEHWSLHSNJM-UHFFFAOYSA-N 0 0 483.550 3.187 50 5 JGBARN C[NH+](C)[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccsc1 ZINC000025331533 556209337 /nfs/dbraw/zinc/20/93/37/556209337.db2.gz DSQCZYALLNTYMD-FQEVSTJZSA-N 0 0 474.564 3.490 50 5 JGBARN Cc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)sc3nc2=O)cc1 ZINC000026779469 556261815 /nfs/dbraw/zinc/26/18/15/556261815.db2.gz ISWYFBIJOKZPHF-FYJGNVAPSA-N 0 0 472.482 3.126 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000017821539 556267280 /nfs/dbraw/zinc/26/72/80/556267280.db2.gz PRDJUGWKWSACQP-CWBXHPNXSA-N 0 0 475.501 3.090 50 5 JGBARN Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C ZINC000013076354 556278150 /nfs/dbraw/zinc/27/81/50/556278150.db2.gz DUFUPZWLCMLWAZ-UHFFFAOYSA-N 0 0 457.458 3.385 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000018038484 556278706 /nfs/dbraw/zinc/27/87/06/556278706.db2.gz RXMKFCDYQNGMFF-WZYRSQIMSA-N 0 0 475.501 3.090 50 5 JGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523005 556287375 /nfs/dbraw/zinc/28/73/75/556287375.db2.gz YQQUSDQSKOQZAP-FCHUYYIVSA-N 0 0 487.424 3.085 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)C[C@@H](C)O1 ZINC000027531077 556291343 /nfs/dbraw/zinc/29/13/43/556291343.db2.gz WWJVDTLWEIOFRI-CHWSQXEVSA-N 0 0 453.904 3.298 50 5 JGBARN Cc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 ZINC000018142882 556293236 /nfs/dbraw/zinc/29/32/36/556293236.db2.gz VYTMJNVQMXNQCM-LJQANCHMSA-N 0 0 462.428 3.376 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000018145971 556294050 /nfs/dbraw/zinc/29/40/50/556294050.db2.gz SPXLHZZSXXYQPW-UEQSERJNSA-N 0 0 496.479 3.365 50 5 JGBARN CCCC[C@@]1(C)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O ZINC000013097730 556295203 /nfs/dbraw/zinc/29/52/03/556295203.db2.gz UFZSHRADFPFOAT-LJQANCHMSA-N 0 0 457.453 3.194 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000027745892 556305234 /nfs/dbraw/zinc/30/52/34/556305234.db2.gz JMEVZPUABPNRFK-INIZCTEOSA-N 0 0 473.334 3.496 50 5 JGBARN C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1 ZINC000013115259 556322090 /nfs/dbraw/zinc/32/20/90/556322090.db2.gz SWGFTLJWWAPIQC-MRXNPFEDSA-N 0 0 471.473 3.434 50 5 JGBARN CCOc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000028436059 556333363 /nfs/dbraw/zinc/33/33/63/556333363.db2.gz BOIGQTNKGWDVNI-SFHVURJKSA-N 0 0 463.512 3.184 50 5 JGBARN COc1cc(OC)cc([C@@H](NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000029130352 556347358 /nfs/dbraw/zinc/34/73/58/556347358.db2.gz IZUHVIWJGPSYLP-OAQYLSRUSA-N 0 0 451.483 3.439 50 5 JGBARN COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)cc1[N+](=O)[O-] ZINC000008691192 562953976 /nfs/dbraw/zinc/95/39/76/562953976.db2.gz DXKIXWQXVRZHCO-DEOSSOPVSA-N 0 0 462.462 3.471 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c2ncccc12 ZINC000008672970 569592838 /nfs/dbraw/zinc/59/28/38/569592838.db2.gz OXJAGWYQJBAREP-UHFFFAOYSA-N 0 0 464.482 3.214 50 5 JGBARN O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000032994639 569609978 /nfs/dbraw/zinc/60/99/78/569609978.db2.gz QQRGPAAUBMFPQU-UHFFFAOYSA-N 0 0 481.486 3.370 50 5 JGBARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000032994620 569610014 /nfs/dbraw/zinc/61/00/14/569610014.db2.gz CMRZTKXOLNSTNI-CQSZACIVSA-N 0 0 461.496 3.181 50 5 JGBARN COc1ccc(C(=O)Nc2cc(Br)ccc2Sc2nnnn2C)cc1[N+](=O)[O-] ZINC000062588316 569612211 /nfs/dbraw/zinc/61/22/11/569612211.db2.gz VBDHHGUWMGIXCI-UHFFFAOYSA-N 0 0 465.289 3.293 50 5 JGBARN Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000062656935 569614195 /nfs/dbraw/zinc/61/41/95/569614195.db2.gz ODADTVVUAADMAP-MRXNPFEDSA-N 0 0 480.974 3.199 50 5 JGBARN Cc1ccc(-c2c3c(c4n2CCO[C@H]4c2cccs2)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787599 569627981 /nfs/dbraw/zinc/62/79/81/569627981.db2.gz WOIBITDSCJKYSH-FQEVSTJZSA-N 0 0 452.492 3.103 50 5 JGBARN COc1cccc(-n2c3ncn(Cc4cccc([N+](=O)[O-])c4)c3c(=O)n(C3CCCC3)c2=O)c1 ZINC000034693876 569647082 /nfs/dbraw/zinc/64/70/82/569647082.db2.gz GIZJFJLWQMNOSX-UHFFFAOYSA-N 0 0 461.478 3.429 50 5 JGBARN COCC(=O)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000034700026 569648671 /nfs/dbraw/zinc/64/86/71/569648671.db2.gz OBSWAAYMZULGAY-UHFFFAOYSA-N 0 0 495.927 3.191 50 5 JGBARN COc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000034755625 569655992 /nfs/dbraw/zinc/65/59/92/569655992.db2.gz FZVXXBMVADIIMB-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286377 569683892 /nfs/dbraw/zinc/68/38/92/569683892.db2.gz VWQVMJICVOIYBG-QFIPXVFZSA-N 0 0 499.955 3.242 50 5 JGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12)N1CCc2ccccc2C1 ZINC000035894596 569722986 /nfs/dbraw/zinc/72/29/86/569722986.db2.gz ZEAUFDZRYOKMBA-ILBGXUMGSA-N 0 0 469.545 3.442 50 5 JGBARN CCOC(=O)[C@@H](C)Sc1nc2c(cc(OC)c(OC)c2OC)c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035924836 569728289 /nfs/dbraw/zinc/72/82/89/569728289.db2.gz YDDXYAZFTYMKAV-GFCCVEGCSA-N 0 0 489.506 3.363 50 5 JGBARN CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1 ZINC000035945868 569733003 /nfs/dbraw/zinc/73/30/03/569733003.db2.gz CGSLGMHYNANOMB-OAQYLSRUSA-N 0 0 465.466 3.439 50 5 JGBARN CC(C)C(=O)N(C)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945866 569733102 /nfs/dbraw/zinc/73/31/02/569733102.db2.gz ZZRYDPHDXNQMHJ-HXUWFJFHSA-N 0 0 453.455 3.295 50 5 JGBARN Cc1c(C(=O)NCc2ccco2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000096203520 569737529 /nfs/dbraw/zinc/73/75/29/569737529.db2.gz CAPXMWLAXSGPMK-UHFFFAOYSA-N 0 0 491.526 3.029 50 5 JGBARN Cc1c(C(=O)NC2CC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203651 569737690 /nfs/dbraw/zinc/73/76/90/569737690.db2.gz KKBAIKAFGQWRCV-UHFFFAOYSA-N 0 0 491.570 3.324 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1ccccc1 ZINC000096203703 569737746 /nfs/dbraw/zinc/73/77/46/569737746.db2.gz OKADAKBNYHXBFS-UHFFFAOYSA-N 0 0 499.549 3.462 50 5 JGBARN O=C(NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)c1ccc(Br)o1 ZINC000096594249 569742417 /nfs/dbraw/zinc/74/24/17/569742417.db2.gz GCONRABEPKTTHZ-UKTHLTGXSA-N 0 0 466.269 3.417 50 5 JGBARN O=C1C[C@@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000100090944 569752776 /nfs/dbraw/zinc/75/27/76/569752776.db2.gz VEYIQUYORJTKTM-GOSISDBHSA-N 0 0 480.855 3.217 50 5 JGBARN N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000100679394 569766830 /nfs/dbraw/zinc/76/68/30/569766830.db2.gz WIYFOBPFBNWFQQ-UHFFFAOYSA-N 0 0 463.541 3.344 50 5 JGBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1 ZINC000100708093 569767359 /nfs/dbraw/zinc/76/73/59/569767359.db2.gz JVPODEADZBCKQE-MRXNPFEDSA-N 0 0 484.965 3.102 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100752648 569768913 /nfs/dbraw/zinc/76/89/13/569768913.db2.gz CAASBKMRCKDXRR-UHFFFAOYSA-N 0 0 493.567 3.352 50 5 biogenic JGBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100870198 569772987 /nfs/dbraw/zinc/77/29/87/569772987.db2.gz PCJPZUPQJZRWQV-UHFFFAOYSA-N 0 0 472.526 3.018 50 5 JGBARN COC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccccc1I ZINC000100876527 569773663 /nfs/dbraw/zinc/77/36/63/569773663.db2.gz VRSSJAAYBXEINN-ZPHPHTNESA-N 0 0 497.270 3.130 50 5 JGBARN N=c1c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 ZINC000100944325 569777152 /nfs/dbraw/zinc/77/71/52/569777152.db2.gz BRXGTCUFTRFYEI-UHFFFAOYSA-N 0 0 460.490 3.149 50 5 JGBARN Cn1c(=N)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc2c1nc1ccccn1c2=O ZINC000100956245 569777817 /nfs/dbraw/zinc/77/78/17/569777817.db2.gz CAPMGPDQMLCBGJ-UHFFFAOYSA-N 0 0 493.549 3.201 50 5 JGBARN CC(C)OCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccccn1c2=O ZINC000101076281 569781753 /nfs/dbraw/zinc/78/17/53/569781753.db2.gz CGROLBYTUBJDFZ-UHFFFAOYSA-N 0 0 486.981 3.430 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccco3)c2=N)cc1 ZINC000101158282 569784903 /nfs/dbraw/zinc/78/49/03/569784903.db2.gz VAUIYCJZXLVZCX-UHFFFAOYSA-N 0 0 469.501 3.017 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N/C(=O)c1ccccc1F ZINC000102471475 569813364 /nfs/dbraw/zinc/81/33/64/569813364.db2.gz WHOOENNTIUVVKV-BYNJWEBRSA-N 0 0 492.507 3.051 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1 ZINC000102743837 569819540 /nfs/dbraw/zinc/81/95/40/569819540.db2.gz GWTASFYJHJSJDP-NRFANRHFSA-N 0 0 486.550 3.370 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102746314 569819953 /nfs/dbraw/zinc/81/99/53/569819953.db2.gz PFGRXSHIOMYDAJ-YLJYHZDGSA-N 0 0 472.523 3.028 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102746307 569820002 /nfs/dbraw/zinc/82/00/02/569820002.db2.gz PFGRXSHIOMYDAJ-PXNSSMCTSA-N 0 0 472.523 3.028 50 5 JGBARN COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102747168 569820115 /nfs/dbraw/zinc/82/01/15/569820115.db2.gz XMDVLFFDKBGNNZ-FQEVSTJZSA-N 0 0 474.539 3.274 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(Br)c3)CC2)cc1[N+](=O)[O-] ZINC000040158387 569821970 /nfs/dbraw/zinc/82/19/70/569821970.db2.gz GDOROGUZWIXCBR-UHFFFAOYSA-N 0 0 484.372 3.051 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000103538951 569835986 /nfs/dbraw/zinc/83/59/86/569835986.db2.gz VJSXAFRWPGYHOJ-ACESQOTJSA-N 0 0 466.453 3.345 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000103602208 569836573 /nfs/dbraw/zinc/83/65/73/569836573.db2.gz QYAVYCDACQDGJW-FYYLOGMGSA-N 0 0 470.441 3.149 50 5 JGBARN C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000049574814 569848899 /nfs/dbraw/zinc/84/88/99/569848899.db2.gz QPTLVMCHVSIUDO-LBPRGKRZSA-N 0 0 481.914 3.349 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000229877108 570041562 /nfs/dbraw/zinc/04/15/62/570041562.db2.gz ZYKKMTQQEOTIMY-UVUJQTEASA-N 0 0 455.426 3.461 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000245247243 570059208 /nfs/dbraw/zinc/05/92/08/570059208.db2.gz SNEZOXROAPVRQK-GSRZOBFVSA-N 0 0 480.908 3.296 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000245256614 570060384 /nfs/dbraw/zinc/06/03/84/570060384.db2.gz RXMKFCDYQNGMFF-LDVJMBRRSA-N 0 0 475.501 3.090 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000245256616 570060398 /nfs/dbraw/zinc/06/03/98/570060398.db2.gz RXMKFCDYQNGMFF-MLCQCVOFSA-N 0 0 475.501 3.090 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3C[C@H](C)O[C@@H](C)C3)[C@@H]2C1 ZINC000245279487 570061601 /nfs/dbraw/zinc/06/16/01/570061601.db2.gz GFDXUVBHLLQQAP-RWTJRTBCSA-N 0 0 480.565 3.107 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000245327741 570065560 /nfs/dbraw/zinc/06/55/60/570065560.db2.gz PVYHLQMIDHACIG-KNTRFNDTSA-N 0 0 469.881 3.092 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000252477401 570081527 /nfs/dbraw/zinc/08/15/27/570081527.db2.gz NDOHQNCPAMAMBR-JOCHJYFZSA-N 0 0 493.541 3.104 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1/C=C\c1ccccc1 ZINC000252631980 570089406 /nfs/dbraw/zinc/08/94/06/570089406.db2.gz VNQDIOAVTDNXCZ-CXHSABKLSA-N 0 0 475.526 3.372 50 5 JGBARN COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000853198 193927860 /nfs/dbraw/zinc/92/78/60/193927860.db2.gz LVFOUKAULSQASE-UHFFFAOYSA-N 0 0 477.539 3.210 50 5 JGBARN O=C(NC(=S)Nc1ccc(I)cn1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001131634 194039488 /nfs/dbraw/zinc/03/94/88/194039488.db2.gz HNYOOCOFMIWDCM-UHFFFAOYSA-N 0 0 462.656 3.375 50 5 JGBARN O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000001138118 194043043 /nfs/dbraw/zinc/04/30/43/194043043.db2.gz KPQUNKLTAWIUHQ-UHFFFAOYSA-N 0 0 489.497 3.329 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000001164357 194056733 /nfs/dbraw/zinc/05/67/33/194056733.db2.gz YGFXRWOTKBPOEN-UHFFFAOYSA-N 0 0 474.322 3.483 50 5 JGBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 ZINC000001151961 194050991 /nfs/dbraw/zinc/05/09/91/194050991.db2.gz TUTZZSZLRUYIRX-UHFFFAOYSA-N 0 0 454.302 3.394 50 5 JGBARN COc1ccc(C(=O)[C@H](OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1 ZINC000001163239 194056171 /nfs/dbraw/zinc/05/61/71/194056171.db2.gz OOEWCINYRCWBQB-HSZRJFAPSA-N 0 0 474.425 3.367 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c2cccnc12 ZINC000001427437 194119420 /nfs/dbraw/zinc/11/94/20/194119420.db2.gz JFUVCQWZWYIUMY-UHFFFAOYSA-N 0 0 470.507 3.191 50 5 JGBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2cc3c(cc2Br)OCO3)n1C ZINC000001431936 194120092 /nfs/dbraw/zinc/12/00/92/194120092.db2.gz GCAQQFSJVZAAHO-UHFFFAOYSA-N 0 0 467.305 3.060 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001801542 194142576 /nfs/dbraw/zinc/14/25/76/194142576.db2.gz OZIODIWMKNRWLJ-ZMUHTPIZSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000001814476 194145423 /nfs/dbraw/zinc/14/54/23/194145423.db2.gz UMMSOLPPKNWVPA-AWXDTPSPSA-N 0 0 475.526 3.372 50 5 JGBARN CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000001815892 194145481 /nfs/dbraw/zinc/14/54/81/194145481.db2.gz VSUJEDBFYBKYMR-UHFFFAOYSA-N 0 0 466.563 3.005 50 5 JGBARN CCOCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000001884337 194152334 /nfs/dbraw/zinc/15/23/34/194152334.db2.gz HKVIUPIQSODDBZ-QPPBQGQZSA-N 0 0 462.506 3.188 50 5 JGBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)c1 ZINC000002247272 194158667 /nfs/dbraw/zinc/15/86/67/194158667.db2.gz FJRMCOXONITOLM-INIZCTEOSA-N 0 0 457.490 3.480 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000002704242 194164541 /nfs/dbraw/zinc/16/45/41/194164541.db2.gz ONEMLECLZOJZOV-XGHXRCDJSA-N 0 0 469.544 3.157 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccc(C)cc1 ZINC000002957185 194180344 /nfs/dbraw/zinc/18/03/44/194180344.db2.gz SXDYCLAYRIWKRF-UHFFFAOYSA-N 0 0 478.530 3.489 50 5 JGBARN COCCCNC(=O)CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000002968967 194186632 /nfs/dbraw/zinc/18/66/32/194186632.db2.gz JUALVNGEFZCPBV-UHFFFAOYSA-N 0 0 452.496 3.098 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002992500 194196703 /nfs/dbraw/zinc/19/67/03/194196703.db2.gz LWZIVCAZBIIBRY-JVCXIRSZSA-N 0 0 485.543 3.021 50 5 JGBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000003372795 194306227 /nfs/dbraw/zinc/30/62/27/194306227.db2.gz YOXVVAMBSPFTBE-UHFFFAOYSA-N 0 0 464.386 3.208 50 5 JGBARN CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(C)C)cc1 ZINC000003376150 194307727 /nfs/dbraw/zinc/30/77/27/194307727.db2.gz TYJSMZFOKSRAEG-FQEVSTJZSA-N 0 0 475.885 3.387 50 5 JGBARN Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cccc1[N+](=O)[O-] ZINC000003594213 194340223 /nfs/dbraw/zinc/34/02/23/194340223.db2.gz QWFFROBVWQMHLV-LJQANCHMSA-N 0 0 461.272 3.071 50 5 JGBARN Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cccc1[N+](=O)[O-] ZINC000003594211 194340235 /nfs/dbraw/zinc/34/02/35/194340235.db2.gz QWFFROBVWQMHLV-IBGZPJMESA-N 0 0 461.272 3.071 50 5 JGBARN COC(=O)c1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1NC(=O)[C@@](F)(OC)C(F)(F)F ZINC000003616872 194341372 /nfs/dbraw/zinc/34/13/72/194341372.db2.gz OKMZUXVKPLIFCH-CYBMUJFWSA-N 0 0 455.298 3.317 50 5 JGBARN O=C([C@H]1CCCN(c2nc3ccsc3c(=O)s2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004767852 194398256 /nfs/dbraw/zinc/39/82/56/194398256.db2.gz WQGYWEIANVZBMM-HNNXBMFYSA-N 0 0 485.591 3.191 50 5 JGBARN COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000009262127 194644103 /nfs/dbraw/zinc/64/41/03/194644103.db2.gz HFCSLAKISSAMQR-AWEZNQCLSA-N 0 0 484.538 3.262 50 5 JGBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000009601759 194804472 /nfs/dbraw/zinc/80/44/72/194804472.db2.gz MSLQSLQSUYGNFS-UHFFFAOYSA-N 0 0 474.417 3.174 50 5 JGBARN COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)cc1[N+](=O)[O-] ZINC000009713892 194909572 /nfs/dbraw/zinc/90/95/72/194909572.db2.gz DXKIXWQXVRZHCO-XMMPIXPASA-N 0 0 462.462 3.471 50 5 JGBARN CC(C)[C@H](NC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1)c1cccs1 ZINC000009861987 195002175 /nfs/dbraw/zinc/00/21/75/195002175.db2.gz YKNNQAXTSHTMMF-IBGZPJMESA-N 0 0 466.585 3.289 50 5 JGBARN COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000009956413 195036668 /nfs/dbraw/zinc/03/66/68/195036668.db2.gz GPWZRVXOZGKTAW-UHFFFAOYSA-N 0 0 495.941 3.383 50 5 JGBARN COc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000009957703 195037317 /nfs/dbraw/zinc/03/73/17/195037317.db2.gz NVJZPFIBOYHQBQ-UHFFFAOYSA-N 0 0 498.941 3.280 50 5 JGBARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c12 ZINC000012760172 195110486 /nfs/dbraw/zinc/11/04/86/195110486.db2.gz LTSZUPLZFKURSX-MRXNPFEDSA-N 0 0 455.496 3.137 50 5 JGBARN COc1ccc(CCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000012775049 195120107 /nfs/dbraw/zinc/12/01/07/195120107.db2.gz WKCHQHRPMQRQJZ-UHFFFAOYSA-N 0 0 477.520 3.473 50 5 JGBARN CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000012858562 195158565 /nfs/dbraw/zinc/15/85/65/195158565.db2.gz FSTNBQKGYODMIU-UHFFFAOYSA-N 0 0 470.507 3.189 50 5 JGBARN CCOc1ccc(NC(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1S(=O)(=O)N(CC)CC ZINC000012885916 195170536 /nfs/dbraw/zinc/17/05/36/195170536.db2.gz DQJJITBIDNHZPA-UHFFFAOYSA-N 0 0 481.527 3.050 50 5 JGBARN CCOC(=O)CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1[N+](=O)[O-] ZINC000020664161 195197414 /nfs/dbraw/zinc/19/74/14/195197414.db2.gz SHBXTBYYYJEIDL-UHFFFAOYSA-N 0 0 493.607 3.378 50 5 JGBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2ccccc2oc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000020900542 195241434 /nfs/dbraw/zinc/24/14/34/195241434.db2.gz UCFMFHWYJPSOIN-UHFFFAOYSA-N 0 0 486.488 3.275 50 5 JGBARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cccc([N+](=O)[O-])c2)OCC3(C)C)c(=O)n(C)c1=O ZINC000020890447 195236918 /nfs/dbraw/zinc/23/69/18/195236918.db2.gz OWUFLOMRCVLGSH-QFIPXVFZSA-N 0 0 460.490 3.469 50 5 JGBARN CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c(OC(C)=O)c1 ZINC000021091590 195274879 /nfs/dbraw/zinc/27/48/79/195274879.db2.gz JGLLQJXOPMPCGD-HXUWFJFHSA-N 0 0 461.814 3.338 50 5 JGBARN CCCCn1c(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2cc(S(N)(=O)=O)ccc21 ZINC000021164539 195288904 /nfs/dbraw/zinc/28/89/04/195288904.db2.gz ACNDTUFNZNNKKY-UHFFFAOYSA-N 0 0 466.903 3.402 50 5 JGBARN Cc1cc(=O)c(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021892477 195327507 /nfs/dbraw/zinc/32/75/07/195327507.db2.gz RBZHMVHBAUVLJM-UHFFFAOYSA-N 0 0 469.885 3.191 50 5 JGBARN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000021932952 195335490 /nfs/dbraw/zinc/33/54/90/195335490.db2.gz NZCDIUAFKUTFDK-UHFFFAOYSA-N 0 0 483.484 3.489 50 5 JGBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)NCc1ccccc1OC(F)(F)F ZINC000062410019 195421271 /nfs/dbraw/zinc/42/12/71/195421271.db2.gz SOMMDAJXYWSKJN-UHFFFAOYSA-N 0 0 489.454 3.480 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000062667502 195429687 /nfs/dbraw/zinc/42/96/87/195429687.db2.gz NSULUPIKSWDBJP-KRWDZBQOSA-N 0 0 498.561 3.090 50 5 JGBARN Cc1c(C(=O)NC2CC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096279054 130022123 /nfs/dbraw/zinc/02/21/23/130022123.db2.gz WZWHTCXZUCISJG-UHFFFAOYSA-N 0 0 499.549 3.460 50 5 JGBARN COCCn1c(SCc2ccccc2C(=O)N2CCN(C)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096289968 130037985 /nfs/dbraw/zinc/03/79/85/130037985.db2.gz XQRBUIOIOUQMCJ-UHFFFAOYSA-N 0 0 496.593 3.180 50 5 JGBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1 ZINC000096317135 130060454 /nfs/dbraw/zinc/06/04/54/130060454.db2.gz YGNXJYCMWLQQSM-FXAWDEMLSA-N 0 0 467.570 3.483 50 5 JGBARN CCOC(=O)C1=C(COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1C ZINC000016050413 520522088 /nfs/dbraw/zinc/52/20/88/520522088.db2.gz RZYIBBZOCAKHGY-ZDUSSCGKSA-N 0 0 471.491 3.421 50 5 JGBARN CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(C)cc1 ZINC000008753519 520887599 /nfs/dbraw/zinc/88/75/99/520887599.db2.gz HQPBCXLSLORVOA-SFHVURJKSA-N 0 0 454.435 3.443 50 5 JGBARN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(CN2CCOCC2)cc1 ZINC000016252440 520924599 /nfs/dbraw/zinc/92/45/99/520924599.db2.gz HHHSNAZSIMXDJM-UHFFFAOYSA-N 0 0 470.526 3.069 50 5 JGBARN CCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2CC)CC1 ZINC000046007444 521122712 /nfs/dbraw/zinc/12/27/12/521122712.db2.gz KWGMKYKDRJPSNO-UHFFFAOYSA-N 0 0 464.526 3.271 50 5 JGBARN CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)sc2c1CC[C@H](C)C2 ZINC000023291545 521408858 /nfs/dbraw/zinc/40/88/58/521408858.db2.gz QJUUMTKXGLMSBR-NSHDSACASA-N 0 0 490.490 3.482 50 5 JGBARN COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000008750771 522512509 /nfs/dbraw/zinc/51/25/09/522512509.db2.gz UTJKCSGGLTYQRE-UHFFFAOYSA-N 0 0 483.930 3.367 50 5 JGBARN CNc1ccc(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000016046228 522630942 /nfs/dbraw/zinc/63/09/42/522630942.db2.gz SJYPDNPPMUEDPP-UHFFFAOYSA-N 0 0 468.535 3.163 50 5 JGBARN CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000008685612 523322966 /nfs/dbraw/zinc/32/29/66/523322966.db2.gz QMNCCJDPYDTOLG-UHFFFAOYSA-N 0 0 451.932 3.308 50 5 JGBARN COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000002026700 524366724 /nfs/dbraw/zinc/36/67/24/524366724.db2.gz BHWCKNFMJFDMAP-UHFFFAOYSA-N 0 0 490.428 3.455 50 5 JGBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCS(=O)(=O)c3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000040139254 524887479 /nfs/dbraw/zinc/88/74/79/524887479.db2.gz HFHXCIAORSGSCF-IRXDYDNUSA-N 0 0 481.596 3.147 50 5 JGBARN COc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000004125325 524930051 /nfs/dbraw/zinc/93/00/51/524930051.db2.gz IGITVMASNFGNCN-UHFFFAOYSA-N 0 0 454.527 3.321 50 5 JGBARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4cccc([N+](=O)[O-])c4C)CC3)CC2=O)cc1 ZINC000009426614 524983811 /nfs/dbraw/zinc/98/38/11/524983811.db2.gz ITSFYFSMLMYPHT-LJQANCHMSA-N 0 0 464.522 3.442 50 5 JGBARN C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C1=O ZINC000008635129 525321964 /nfs/dbraw/zinc/32/19/64/525321964.db2.gz FQVUGZBJLUEBSG-GOSISDBHSA-N 0 0 481.690 3.416 50 5 JGBARN Cc1cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)ccc1Cl ZINC000004125263 525358448 /nfs/dbraw/zinc/35/84/48/525358448.db2.gz KDUKHSRMFTTXDL-UHFFFAOYSA-N 0 0 474.945 3.121 50 5 JGBARN COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 ZINC000018245057 525786066 /nfs/dbraw/zinc/78/60/66/525786066.db2.gz NKVNZNZVDVIDAL-PMACEKPBSA-N 0 0 465.462 3.019 50 5 JGBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCc1ccc(F)cc1 ZINC000020152668 526468717 /nfs/dbraw/zinc/46/87/17/526468717.db2.gz GXAOUTQIHZKILB-UHFFFAOYSA-N 0 0 490.491 3.355 50 5 JGBARN Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000025317015 526731591 /nfs/dbraw/zinc/73/15/91/526731591.db2.gz XEMUCMXEMICPLU-UHFFFAOYSA-N 0 0 490.925 3.358 50 5 JGBARN O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccc([N+](=O)[O-])cc3)c(=O)[nH]2)CC1 ZINC000020444569 526758606 /nfs/dbraw/zinc/75/86/06/526758606.db2.gz RCPAJTNYULBOST-UHFFFAOYSA-N 0 0 493.911 3.144 50 5 JGBARN Cc1onc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022715699 526855373 /nfs/dbraw/zinc/85/53/73/526855373.db2.gz MFKZPYJWXVCMJU-UHFFFAOYSA-N 0 0 479.324 3.401 50 5 JGBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023409058 526895191 /nfs/dbraw/zinc/89/51/91/526895191.db2.gz WYAOOXNQBVMTMV-LJQANCHMSA-N 0 0 470.423 3.354 50 5 JGBARN O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000016050336 526913822 /nfs/dbraw/zinc/91/38/22/526913822.db2.gz XVGXZSMKRSAUPR-UHFFFAOYSA-N 0 0 467.525 3.017 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)C12CC3CC(CC(C3)C1)C2 ZINC000008661860 527094788 /nfs/dbraw/zinc/09/47/88/527094788.db2.gz WVDRWHOBNGISCR-UHFFFAOYSA-N 0 0 456.524 3.364 50 5 JGBARN O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002913889 527131867 /nfs/dbraw/zinc/13/18/67/527131867.db2.gz WOHYVKHSWOLCDE-JOCHJYFZSA-N 0 0 477.498 3.179 50 5 JGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000016134066 527261268 /nfs/dbraw/zinc/26/12/68/527261268.db2.gz OAXSVNKUSMDKLV-FQEVSTJZSA-N 0 0 460.402 3.349 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC[C@H]1CCCO1 ZINC000008666160 527362346 /nfs/dbraw/zinc/36/23/46/527362346.db2.gz YNRXTFFBNKAZIK-GOSISDBHSA-N 0 0 480.974 3.350 50 5 aggregator JGBARN O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1Cc1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000048375118 527469911 /nfs/dbraw/zinc/46/99/11/527469911.db2.gz BTKLXCWYAGQTHQ-UHFFFAOYSA-N 0 0 471.452 3.352 50 5 JGBARN O=C(NC1CCN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1)c1ccc(F)cc1 ZINC000025211848 527521464 /nfs/dbraw/zinc/52/14/64/527521464.db2.gz UMKMCOTUGGOKNK-UHFFFAOYSA-N 0 0 454.502 3.371 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C)C[C@H](C)CC2 ZINC000000845126 553795366 /nfs/dbraw/zinc/79/53/66/553795366.db2.gz VCSUEJQZLLYXAB-MRVPVSSYSA-N 0 0 471.333 3.474 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C)C[C@@H](C)CC2 ZINC000000845125 553795446 /nfs/dbraw/zinc/79/54/46/553795446.db2.gz VCSUEJQZLLYXAB-QMMMGPOBSA-N 0 0 471.333 3.474 50 5 JGBARN COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1 ZINC000000985531 553893169 /nfs/dbraw/zinc/89/31/69/553893169.db2.gz YOQQJRLQRQDJJK-RUZDIDTESA-N 0 0 485.500 3.319 50 5 JGBARN O=C1CN(C[C@@H](O)c2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002122437 554056601 /nfs/dbraw/zinc/05/66/01/554056601.db2.gz MIYPQWVHOVHLCA-XFAFFCHDSA-N 0 0 496.523 3.495 50 5 biogenic JGBARN O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1 ZINC000002401326 554186044 /nfs/dbraw/zinc/18/60/44/554186044.db2.gz DKVKRGRJZAYLQH-UHFFFAOYSA-N 0 0 453.509 3.349 50 5 JGBARN O=C(OCn1nnc2ccccc2c1=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002660316 554274252 /nfs/dbraw/zinc/27/42/52/554274252.db2.gz AVJWXGGRVQOBLB-UHFFFAOYSA-N 0 0 464.821 3.399 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(F)cc1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000002687530 554283462 /nfs/dbraw/zinc/28/34/62/554283462.db2.gz HHSORJYJWRXYHK-UHFFFAOYSA-N 0 0 482.493 3.320 50 5 JGBARN Cn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)c(C(=O)NCc2ccco2)n1 ZINC000002809232 554359317 /nfs/dbraw/zinc/35/93/17/554359317.db2.gz VLMJRKGQFCCBES-UHFFFAOYSA-N 0 0 483.872 3.002 50 5 JGBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000002841398 554373050 /nfs/dbraw/zinc/37/30/50/554373050.db2.gz JZFLUPQDWYTRMR-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000002857189 554383687 /nfs/dbraw/zinc/38/36/87/554383687.db2.gz GNMWIQSCVMTYKR-UHFFFAOYSA-N 0 0 462.709 3.415 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000002858544 554385055 /nfs/dbraw/zinc/38/50/55/554385055.db2.gz GACOFMWRVFBGDG-UHFFFAOYSA-N 0 0 455.492 3.133 50 5 JGBARN COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000002867051 554392250 /nfs/dbraw/zinc/39/22/50/554392250.db2.gz WROKBCDCKQPAGI-OAHLLOKOSA-N 0 0 498.565 3.191 50 5 JGBARN Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000002868655 554393909 /nfs/dbraw/zinc/39/39/09/554393909.db2.gz YNAKBKOZGXFCJE-UHFFFAOYSA-N 0 0 468.487 3.156 50 5 JGBARN CCOC(=O)c1c(C)c(C(=O)N2CCOCC2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002879610 554401148 /nfs/dbraw/zinc/40/11/48/554401148.db2.gz FMFOYYDSOQBYIY-UHFFFAOYSA-N 0 0 461.496 3.175 50 5 JGBARN COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000002880192 554402056 /nfs/dbraw/zinc/40/20/56/554402056.db2.gz DGSGRHSNVXECGG-AWEZNQCLSA-N 0 0 469.523 3.127 50 5 JGBARN CCOC(=O)c1[nH]c2c(cc(OCC)cc2[N+](=O)[O-])c1CCN1C(=O)c2ccccc2C1=O ZINC000003144959 554427285 /nfs/dbraw/zinc/42/72/85/554427285.db2.gz GKARDUDSPZWPDM-UHFFFAOYSA-N 0 0 451.435 3.490 50 5 JGBARN O=c1/c(=C\c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3n12 ZINC000006296773 554528039 /nfs/dbraw/zinc/52/80/39/554528039.db2.gz XFIUXCWJDAUEHX-DEDYPNTBSA-N 0 0 479.495 3.133 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000008386373 554569400 /nfs/dbraw/zinc/56/94/00/554569400.db2.gz VNUXRGWXWOVPNU-UHFFFAOYSA-N 0 0 480.481 3.088 50 5 JGBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000008398226 554573072 /nfs/dbraw/zinc/57/30/72/554573072.db2.gz PFCSIFKRUHEFJW-UHFFFAOYSA-N 0 0 480.546 3.139 50 5 JGBARN CCN(CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC ZINC000008398957 554574050 /nfs/dbraw/zinc/57/40/50/554574050.db2.gz OAIOWFBFRTXBER-UHFFFAOYSA-N 0 0 476.446 3.060 50 5 JGBARN O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000008776382 554674369 /nfs/dbraw/zinc/67/43/69/554674369.db2.gz SZQSCWMBFQKMEO-UHFFFAOYSA-N 0 0 492.557 3.309 50 5 JGBARN COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000008829884 554719921 /nfs/dbraw/zinc/71/99/21/554719921.db2.gz ODWYCSNXCTXGLE-UHFFFAOYSA-N 0 0 458.448 3.424 50 5 JGBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008888151 554779507 /nfs/dbraw/zinc/77/95/07/554779507.db2.gz ALMRGTLMZKFHHQ-UHFFFAOYSA-N 0 0 477.373 3.335 50 5 JGBARN COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc([N+](=O)[O-])c1 ZINC000008916093 554810282 /nfs/dbraw/zinc/81/02/82/554810282.db2.gz CTQWUJMIRDIDKI-UHFFFAOYSA-N 0 0 461.496 3.054 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1 ZINC000008916918 554811436 /nfs/dbraw/zinc/81/14/36/554811436.db2.gz XCLFDWHDQWQQEL-LJQANCHMSA-N 0 0 460.556 3.005 50 5 JGBARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1 ZINC000009054361 554873869 /nfs/dbraw/zinc/87/38/69/554873869.db2.gz WYSSYOJTWPIBPM-UHFFFAOYSA-N 0 0 487.578 3.239 50 5 JGBARN CC[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009095864 554893939 /nfs/dbraw/zinc/89/39/39/554893939.db2.gz NMIXHPPKOBTLIE-KRWDZBQOSA-N 0 0 472.502 3.302 50 5 JGBARN Cc1ccc(C(=O)C2=C3C(O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 ZINC000009109391 554897588 /nfs/dbraw/zinc/89/75/88/554897588.db2.gz XMUPEQLYMANZPM-AFYVEPGGSA-N 0 0 453.882 3.392 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000009119689 554911158 /nfs/dbraw/zinc/91/11/58/554911158.db2.gz AOQJJRKXEANSJX-CQSZACIVSA-N 0 0 480.477 3.224 50 5 JGBARN Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3Sc3nnnn3C)c2C)no1 ZINC000009125932 554918869 /nfs/dbraw/zinc/91/88/69/554918869.db2.gz ILWAEGKQDGYMOR-UHFFFAOYSA-N 0 0 497.493 3.013 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1 ZINC000009128399 554925265 /nfs/dbraw/zinc/92/52/65/554925265.db2.gz UOPLQNAZXGLYBI-UHFFFAOYSA-N 0 0 486.506 3.097 50 5 JGBARN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009138277 554933573 /nfs/dbraw/zinc/93/35/73/554933573.db2.gz YBPLJULIMDRHCM-OXQOHEQNSA-N 0 0 457.483 3.094 50 5 JGBARN Cc1nn(-c2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000009193031 554966424 /nfs/dbraw/zinc/96/64/24/554966424.db2.gz LJXSBSKEXKKFGR-UHFFFAOYSA-N 0 0 459.462 3.158 50 5 JGBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccnc1 ZINC000009216047 554984235 /nfs/dbraw/zinc/98/42/35/554984235.db2.gz NHWHZWILEKMDEQ-UHFFFAOYSA-N 0 0 459.506 3.071 50 5 JGBARN O=C(CSc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn21)N1CCN(c2ccccc2)CC1 ZINC000009240867 555016886 /nfs/dbraw/zinc/01/68/86/555016886.db2.gz FHPGALWPZSZEIN-UHFFFAOYSA-N 0 0 475.534 3.140 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3c4ccccc4C=NN3[C@@H](C(=O)Nc3ccccc3)[C@H]2C1=O ZINC000009280888 555049800 /nfs/dbraw/zinc/04/98/00/555049800.db2.gz BMHBAANJEBYHQF-NAVOZUGXSA-N 0 0 495.495 3.421 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009283858 555055927 /nfs/dbraw/zinc/05/59/27/555055927.db2.gz SNVCKRLKWCPUKU-INIZCTEOSA-N 0 0 457.361 3.143 50 5 JGBARN Cc1nnc(SCc2ccccc2)n1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009289097 555063259 /nfs/dbraw/zinc/06/32/59/555063259.db2.gz BLBPNAQDADTQGW-UHFFFAOYSA-N 0 0 454.512 3.008 50 5 JGBARN CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2n1 ZINC000009302071 555074979 /nfs/dbraw/zinc/07/49/79/555074979.db2.gz OKYYHQTWYPEKRV-UDWIEESQSA-N 0 0 474.454 3.459 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@H]23)C1O ZINC000009313186 555089229 /nfs/dbraw/zinc/08/92/29/555089229.db2.gz HTCZVYAVWCEEIZ-LUGPXAIHSA-N 0 0 485.452 3.469 50 5 JGBARN Cc1nn(-c2ccccc2)c(C)c1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009368301 555131116 /nfs/dbraw/zinc/13/11/16/555131116.db2.gz RXAWQDQXRUJSSL-UHFFFAOYSA-N 0 0 457.512 3.162 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009381058 555143606 /nfs/dbraw/zinc/14/36/06/555143606.db2.gz ULNXBDMXLVOUPD-UHFFFAOYSA-N 0 0 476.580 3.371 50 5 JGBARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009440636 555210900 /nfs/dbraw/zinc/21/09/00/555210900.db2.gz HAMZNROEVKKAMT-UHFFFAOYSA-N 0 0 495.513 3.137 50 5 JGBARN O=C([C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1)N1CCCC1 ZINC000009478103 555259755 /nfs/dbraw/zinc/25/97/55/555259755.db2.gz BELWUEVIUMCWTF-NRFANRHFSA-N 0 0 459.524 3.122 50 5 JGBARN COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccnc2)c([N+](=O)[O-])c1 ZINC000009492235 555271774 /nfs/dbraw/zinc/27/17/74/555271774.db2.gz DAETWSAULCXSIA-UHFFFAOYSA-N 0 0 477.502 3.487 50 5 JGBARN O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009492862 555273719 /nfs/dbraw/zinc/27/37/19/555273719.db2.gz ALVYFFUTFCUBMZ-UHFFFAOYSA-N 0 0 472.567 3.122 50 5 JGBARN CC[C@H](C)c1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009508459 555294785 /nfs/dbraw/zinc/29/47/85/555294785.db2.gz IFIVMQRCGRTXCL-KRWDZBQOSA-N 0 0 461.540 3.162 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1)CCC2 ZINC000009540522 555333441 /nfs/dbraw/zinc/33/34/41/555333441.db2.gz KMNKBASZDWWFDE-KRWDZBQOSA-N 0 0 472.548 3.363 50 5 JGBARN Cc1ccc(Sc2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])cc1 ZINC000009544328 555335313 /nfs/dbraw/zinc/33/53/13/555335313.db2.gz IAKONFLYOCQIIY-UHFFFAOYSA-N 0 0 489.531 3.023 50 5 JGBARN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)CC2=O)cc1 ZINC000009544968 555337459 /nfs/dbraw/zinc/33/74/59/555337459.db2.gz RVMZOYJGWPSLMQ-INIZCTEOSA-N 0 0 455.467 3.009 50 5 JGBARN O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000009545099 555337661 /nfs/dbraw/zinc/33/76/61/555337661.db2.gz VMOGCNGUHCRUPQ-UHFFFAOYSA-N 0 0 473.913 3.003 50 5 JGBARN C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2[N+](=O)[O-])C1 ZINC000009561754 555360679 /nfs/dbraw/zinc/36/06/79/555360679.db2.gz WTODYQKABOVWAP-AWEZNQCLSA-N 0 0 453.451 3.202 50 5 JGBARN Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000009578484 555379953 /nfs/dbraw/zinc/37/99/53/555379953.db2.gz KZLGRXGGOIOOQO-UHFFFAOYSA-N 0 0 491.533 3.044 50 5 JGBARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)C1=O ZINC000009591945 555406036 /nfs/dbraw/zinc/40/60/36/555406036.db2.gz BOSGVJLHULXSMZ-XMMPIXPASA-N 0 0 465.510 3.333 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000009597967 555415479 /nfs/dbraw/zinc/41/54/79/555415479.db2.gz PCXMTQTXSWJVDA-UHFFFAOYSA-N 0 0 477.319 3.079 50 5 JGBARN COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1Cl ZINC000009698580 555425686 /nfs/dbraw/zinc/42/56/86/555425686.db2.gz ZLYWFAQUDWSJEN-UHFFFAOYSA-N 0 0 483.930 3.305 50 5 JGBARN CNc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccs3)CC2)cc1[N+](=O)[O-] ZINC000009703923 555428969 /nfs/dbraw/zinc/42/89/69/555428969.db2.gz PZOSVFHZZKVASA-UHFFFAOYSA-N 0 0 498.652 3.148 50 5 JGBARN Cc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])n1 ZINC000009630657 555458247 /nfs/dbraw/zinc/45/82/47/555458247.db2.gz GOYJMTJVCZJGLT-UHFFFAOYSA-N 0 0 462.528 3.189 50 5 JGBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)C1 ZINC000009631210 555459873 /nfs/dbraw/zinc/45/98/73/555459873.db2.gz SBMBCACGHKUYKN-HOTGVXAUSA-N 0 0 490.534 3.485 50 5 JGBARN Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cccs2)cc1 ZINC000009741939 555473346 /nfs/dbraw/zinc/47/33/46/555473346.db2.gz QTXISMSXRUMHHD-LJQANCHMSA-N 0 0 466.562 3.458 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 ZINC000009742640 555474393 /nfs/dbraw/zinc/47/43/93/555474393.db2.gz LJHHWHXFENLIIQ-OAHLLOKOSA-N 0 0 458.564 3.211 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 ZINC000009742647 555474413 /nfs/dbraw/zinc/47/44/13/555474413.db2.gz LJHHWHXFENLIIQ-HNNXBMFYSA-N 0 0 458.564 3.211 50 5 JGBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H](C(=O)N1CCN(c2ccccc2)CC1)n1cc(Cl)ccc1=O ZINC000009762973 555487994 /nfs/dbraw/zinc/48/79/94/555487994.db2.gz FFLAUCYPUFWINC-QFIPXVFZSA-N 0 0 480.908 3.183 50 5 JGBARN CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000009829065 555527241 /nfs/dbraw/zinc/52/72/41/555527241.db2.gz OBGMDCBUMJYDGF-UHFFFAOYSA-N 0 0 463.479 3.389 50 5 JGBARN C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)C[C@H](C)O1 ZINC000013601175 555530013 /nfs/dbraw/zinc/53/00/13/555530013.db2.gz MKGZZZMJXBMWSR-STQMWFEESA-N 0 0 453.904 3.298 50 5 JGBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013770293 555614318 /nfs/dbraw/zinc/61/43/18/555614318.db2.gz HTIGCRRTALNJER-QHAWAJNXSA-N 0 0 476.401 3.260 50 5 JGBARN N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000013811427 555628197 /nfs/dbraw/zinc/62/81/97/555628197.db2.gz QWUIHEYGYZVFAH-UHFFFAOYSA-N 0 0 459.893 3.353 50 5 JGBARN O=[N+]([O-])c1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000020103469 555635611 /nfs/dbraw/zinc/63/56/11/555635611.db2.gz ZBPVJZBYLAMFML-UHFFFAOYSA-N 0 0 460.375 3.315 50 5 JGBARN O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000010186754 555640357 /nfs/dbraw/zinc/64/03/57/555640357.db2.gz SLPNGDSSDHVWCW-UHFFFAOYSA-N 0 0 451.508 3.204 50 5 JGBARN COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000013946043 555657897 /nfs/dbraw/zinc/65/78/97/555657897.db2.gz VTAUTYAHHWVDBP-UHFFFAOYSA-N 0 0 460.918 3.056 50 5 JGBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1 ZINC000020152834 555670730 /nfs/dbraw/zinc/67/07/30/555670730.db2.gz WRJRONULEXMRPP-UHFFFAOYSA-N 0 0 498.539 3.485 50 5 JGBARN CCOC(=O)[C@@H]1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)C1 ZINC000020155147 555675322 /nfs/dbraw/zinc/67/53/22/555675322.db2.gz FCEOKEUFVDBFCW-MRXNPFEDSA-N 0 0 466.494 3.078 50 5 JGBARN CCOC(=O)[C@H]1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)C1 ZINC000020155153 555675355 /nfs/dbraw/zinc/67/53/55/555675355.db2.gz UFFVWHSCPLOUEN-HNNXBMFYSA-N 0 0 454.458 3.208 50 5 JGBARN O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c2c1Nc1nnnn1[C@H]2c1ccc(Br)cc1 ZINC000010296581 555675730 /nfs/dbraw/zinc/67/57/30/555675730.db2.gz AODXVBIEFJTRMD-INIZCTEOSA-N 0 0 467.243 3.201 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000020223975 555717692 /nfs/dbraw/zinc/71/76/92/555717692.db2.gz FQWOPYSOTJVUJP-UHFFFAOYSA-N 0 0 450.826 3.173 50 5 JGBARN C[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000010531980 555723359 /nfs/dbraw/zinc/72/33/59/555723359.db2.gz GSVDRXQOUKQJTF-GFCCVEGCSA-N 0 0 482.415 3.216 50 5 JGBARN O=C(CN1CCC(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1)Nc1ccccc1 ZINC000011525810 555785639 /nfs/dbraw/zinc/78/56/39/555785639.db2.gz PNUCZXSWUJKGJK-UHFFFAOYSA-N 0 0 465.554 3.031 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000014360526 555799083 /nfs/dbraw/zinc/79/90/83/555799083.db2.gz RHIGPTHNYVJUEA-UHFFFAOYSA-N 0 0 471.539 3.116 50 5 JGBARN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020581382 555834968 /nfs/dbraw/zinc/83/49/68/555834968.db2.gz KUTHMQKLSVPXRX-UHFFFAOYSA-N 0 0 472.523 3.386 50 5 JGBARN CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000014570416 555835060 /nfs/dbraw/zinc/83/50/60/555835060.db2.gz ZYNROAQSWLKGOL-UHFFFAOYSA-N 0 0 485.928 3.374 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000015101208 555876803 /nfs/dbraw/zinc/87/68/03/555876803.db2.gz UETISWIEIZQSBF-MRXNPFEDSA-N 0 0 480.974 3.280 50 5 JGBARN COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000015163356 555881436 /nfs/dbraw/zinc/88/14/36/555881436.db2.gz YDMVCOKGZWTGOC-UHFFFAOYSA-N 0 0 469.519 3.424 50 5 JGBARN O=C(CCn1cnc2sccc2c1=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022240966 555895345 /nfs/dbraw/zinc/89/53/45/555895345.db2.gz HZNQLLLSGBIIRF-UHFFFAOYSA-N 0 0 484.515 3.228 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000015333560 555899308 /nfs/dbraw/zinc/89/93/08/555899308.db2.gz IIIXIXNIUIMCBR-KRWDZBQOSA-N 0 0 471.329 3.404 50 5 JGBARN CCOC(=O)c1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc([N+](=O)[O-])c1 ZINC000015525432 555913407 /nfs/dbraw/zinc/91/34/07/555913407.db2.gz HERZYZKFQRXDGH-UHFFFAOYSA-N 0 0 456.480 3.470 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000015602409 555918096 /nfs/dbraw/zinc/91/80/96/555918096.db2.gz WDYNRDWSHYDSLY-QGZVFWFLSA-N 0 0 453.451 3.418 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC1 ZINC000015712468 555954197 /nfs/dbraw/zinc/95/41/97/555954197.db2.gz IVQBSTWWVKYLIE-UHFFFAOYSA-N 0 0 490.538 3.313 50 5 JGBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000012377973 555966896 /nfs/dbraw/zinc/96/68/96/555966896.db2.gz HIRQXZJITCHCLY-NRFANRHFSA-N 0 0 464.482 3.047 50 5 JGBARN Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(C)n2)cc1 ZINC000015838395 556022016 /nfs/dbraw/zinc/02/20/16/556022016.db2.gz QULMQYTYLIDRRW-UHFFFAOYSA-N 0 0 468.539 3.256 50 5 JGBARN CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)Oc2ccccc21 ZINC000023293446 556038721 /nfs/dbraw/zinc/03/87/21/556038721.db2.gz AYHLUFDPOBBEKD-JOCHJYFZSA-N 0 0 481.486 3.180 50 5 JGBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012556358 556042586 /nfs/dbraw/zinc/04/25/86/556042586.db2.gz IQHDEBWIPOYUNQ-OAQYLSRUSA-N 0 0 450.536 3.479 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000015881684 556053870 /nfs/dbraw/zinc/05/38/70/556053870.db2.gz FXFXOFKZQDYMTL-NRFANRHFSA-N 0 0 474.514 3.169 50 5 JGBARN CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000012561779 556055406 /nfs/dbraw/zinc/05/54/06/556055406.db2.gz PAEMVULLJWRYJP-UHFFFAOYSA-N 0 0 468.539 3.263 50 5 JGBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccnn1Cc1ccccc1Cl ZINC000012562430 556056225 /nfs/dbraw/zinc/05/62/25/556056225.db2.gz UIXWGEVPQACDHQ-UHFFFAOYSA-N 0 0 454.918 3.254 50 5 JGBARN C[C@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000024601226 556137740 /nfs/dbraw/zinc/13/77/40/556137740.db2.gz WLCKFEZCXBNJBK-IRXDYDNUSA-N 0 0 454.593 3.069 50 5 JGBARN CCn1c2ccccc2n(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1=O ZINC000024696007 556145739 /nfs/dbraw/zinc/14/57/39/556145739.db2.gz HZQJQQVAPIOEBN-UHFFFAOYSA-N 0 0 491.470 3.489 50 5 JGBARN Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)co2)c(C)c1 ZINC000024745364 556147830 /nfs/dbraw/zinc/14/78/30/556147830.db2.gz LZFLCEKWIJDFFL-UHFFFAOYSA-N 0 0 456.524 3.373 50 5 JGBARN COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c(F)cc1F ZINC000012938338 556152428 /nfs/dbraw/zinc/15/24/28/556152428.db2.gz PPZAPFVAINMIJA-UHFFFAOYSA-N 0 0 497.476 3.007 50 5 JGBARN COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000025054074 556175450 /nfs/dbraw/zinc/17/54/50/556175450.db2.gz UBUBCGQTNAWONS-OLZOCXBDSA-N 0 0 461.858 3.180 50 5 JGBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(-c2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)n1 ZINC000017011722 556201458 /nfs/dbraw/zinc/20/14/58/556201458.db2.gz DXRUNDOFJFMKGN-UHFFFAOYSA-N 0 0 480.828 3.422 50 5 JGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000026687794 556259372 /nfs/dbraw/zinc/25/93/72/556259372.db2.gz SFAYUUWVTXLWCG-UHFFFAOYSA-N 0 0 466.446 3.395 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000018060051 556281557 /nfs/dbraw/zinc/28/15/57/556281557.db2.gz LQOBGSNNHUIBBD-BQJUDKOJSA-N 0 0 460.490 3.397 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000018091194 556286309 /nfs/dbraw/zinc/28/63/09/556286309.db2.gz RXMKFCDYQNGMFF-CWBXHPNXSA-N 0 0 475.501 3.090 50 5 JGBARN C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013096986 556292405 /nfs/dbraw/zinc/29/24/05/556292405.db2.gz WYYWCABQBBRHRH-SNVBAGLBSA-N 0 0 450.427 3.288 50 5 JGBARN CC(C)n1cnnc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000028425009 556333323 /nfs/dbraw/zinc/33/33/23/556333323.db2.gz MZNJNPBHRDVQPI-UHFFFAOYSA-N 0 0 458.466 3.227 50 5 JGBARN CN(c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 ZINC000032727652 556476894 /nfs/dbraw/zinc/47/68/94/556476894.db2.gz VZKLZBOYBUXEPZ-UHFFFAOYSA-N 0 0 479.474 3.220 50 5 JGBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000032842229 556508343 /nfs/dbraw/zinc/50/83/43/556508343.db2.gz NMOKBBAUPJOYMW-UHFFFAOYSA-N 0 0 457.911 3.447 50 5 JGBARN CC1CCN(c2nnc(SC[C@@H](O)COc3cccc([N+](=O)[O-])c3)n2C[C@@H]2CCCO2)CC1 ZINC000032888261 556522870 /nfs/dbraw/zinc/52/28/70/556522870.db2.gz PBOMUAMRZHTUCH-ICSRJNTNSA-N 0 0 477.587 3.134 50 5 JGBARN O=C(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCN(c2ncccn2)CC1 ZINC000032913189 556537731 /nfs/dbraw/zinc/53/77/31/556537731.db2.gz FJYULKXKORVUAB-UHFFFAOYSA-N 0 0 480.912 3.182 50 5 JGBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCS(=O)(=O)Cc3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000032916241 556540266 /nfs/dbraw/zinc/54/02/66/556540266.db2.gz NZJCYPSERPGWDQ-HDICACEKSA-N 0 0 495.623 3.288 50 5 JGBARN CCOc1ccc(Cn2c(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc3cccnc32)cc1 ZINC000008600436 562945504 /nfs/dbraw/zinc/94/55/04/562945504.db2.gz XPMYPDIMDLUYJP-UHFFFAOYSA-N 0 0 467.507 3.265 50 5 JGBARN Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2cccs2)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787596 569627978 /nfs/dbraw/zinc/62/79/78/569627978.db2.gz WOIBITDSCJKYSH-HXUWFJFHSA-N 0 0 452.492 3.103 50 5 JGBARN CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 ZINC000033941755 569639352 /nfs/dbraw/zinc/63/93/52/569639352.db2.gz URPLBZRWKQKBFH-UHFFFAOYSA-N 0 0 466.479 3.182 50 5 JGBARN O=[N+]([O-])c1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1 ZINC000034682152 569643788 /nfs/dbraw/zinc/64/37/88/569643788.db2.gz MXNLPMMOQBLVEB-UHFFFAOYSA-N 0 0 471.514 3.252 50 5 JGBARN COc1ccc(-c2ccnc3c(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cnn32)cc1OC ZINC000034786651 569659533 /nfs/dbraw/zinc/65/95/33/569659533.db2.gz WLNQRSKOFODQNX-UHFFFAOYSA-N 0 0 488.504 3.284 50 5 JGBARN Nc1c(C(=O)NC[C@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(F)cc1[N+](=O)[O-] ZINC000078724107 569706550 /nfs/dbraw/zinc/70/65/50/569706550.db2.gz FFQAGEAEIDDNMN-QGZVFWFLSA-N 0 0 456.396 3.138 50 5 JGBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCC(N)=O ZINC000079189690 569707079 /nfs/dbraw/zinc/70/70/79/569707079.db2.gz QRYBKVLTHWUPMA-UHFFFAOYSA-N 0 0 462.462 3.450 50 5 biogenic JGBARN O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000035870254 569718107 /nfs/dbraw/zinc/71/81/07/569718107.db2.gz XMSGBVUVTLDJNT-ISKFKSNPSA-N 0 0 457.534 3.216 50 5 JGBARN CCN1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)c32)C1 ZINC000035888274 569721098 /nfs/dbraw/zinc/72/10/98/569721098.db2.gz NQWFJXHKFYIDTK-UHFFFAOYSA-N 0 0 466.567 3.248 50 5 JGBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1 ZINC000035945781 569732971 /nfs/dbraw/zinc/73/29/71/569732971.db2.gz MBSAHDFCGOOJKE-IBGZPJMESA-N 0 0 456.524 3.219 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)c1ccco1 ZINC000035945902 569733094 /nfs/dbraw/zinc/73/30/94/569733094.db2.gz GBJQZVMMFRFQQC-IBGZPJMESA-N 0 0 466.450 3.247 50 5 JGBARN O=C(CNC(=O)C1CCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947372 569734387 /nfs/dbraw/zinc/73/43/87/569734387.db2.gz QGGMNTYVOYTWLW-FQEVSTJZSA-N 0 0 451.439 3.097 50 5 JGBARN CCCN(C)C(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)c1C ZINC000096203538 569737517 /nfs/dbraw/zinc/73/75/17/569737517.db2.gz CZXYFKJGDKDUCI-UHFFFAOYSA-N 0 0 467.548 3.081 50 5 JGBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1CC ZINC000096203545 569737590 /nfs/dbraw/zinc/73/75/90/569737590.db2.gz BUPINDPJIXWSDB-AWEZNQCLSA-N 0 0 479.559 3.225 50 5 JGBARN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)[C@H]([N+](=O)[O-])[C@H](c2ccc(OC)cc2)N1C(C)=O ZINC000096592298 569742034 /nfs/dbraw/zinc/74/20/34/569742034.db2.gz XETHGUMYBJUTHB-SBFWRKJZSA-N 0 0 465.506 3.451 50 5 JGBARN COc1ccc(OC)c2c1CN(c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1[N+](=O)[O-])C[C@H]2O ZINC000036007427 569747688 /nfs/dbraw/zinc/74/76/88/569747688.db2.gz NDHVMOBDVGSPJZ-MGPUTAFESA-N 0 0 491.566 3.086 50 5 JGBARN O=C1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccccc1F ZINC000100129402 569753424 /nfs/dbraw/zinc/75/34/24/569753424.db2.gz JZQNALFINDLLPG-SFHVURJKSA-N 0 0 466.391 3.207 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036331900 569763405 /nfs/dbraw/zinc/76/34/05/569763405.db2.gz NQCFJWSGJWKHTC-YBGOQADZSA-N 0 0 458.474 3.374 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000100675156 569766601 /nfs/dbraw/zinc/76/66/01/569766601.db2.gz XWPQPTMRKSNQGH-INIZCTEOSA-N 0 0 484.965 3.102 50 5 JGBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3Cc3ccccc3)c(=O)n2c1 ZINC000100826303 569771859 /nfs/dbraw/zinc/77/18/59/569771859.db2.gz BJJFSJGAQRXAGT-UHFFFAOYSA-N 0 0 456.527 3.318 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000100892779 569774522 /nfs/dbraw/zinc/77/45/22/569774522.db2.gz QYAVYCDACQDGJW-GGAORHGYSA-N 0 0 470.441 3.149 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1Cc1ccccc1)c2=O ZINC000100907928 569774924 /nfs/dbraw/zinc/77/49/24/569774924.db2.gz BTMJNYAIWBTIDM-UHFFFAOYSA-N 0 0 463.541 3.458 50 5 JGBARN Cc1nn(C)cc1-c1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(-c2cn(C)nc2C)c1Cl ZINC000036611620 569777721 /nfs/dbraw/zinc/77/77/21/569777721.db2.gz OBDBSYACVPJKSV-UHFFFAOYSA-N 0 0 475.918 3.100 50 5 JGBARN COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100961662 569777916 /nfs/dbraw/zinc/77/79/16/569777916.db2.gz HRZYQCWAWVJHII-BDTNDASRSA-N 0 0 473.441 3.433 50 5 JGBARN CCCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1ccccn1c2=O ZINC000101035863 569780290 /nfs/dbraw/zinc/78/02/90/569780290.db2.gz XPWQQSIPICVJNA-UHFFFAOYSA-N 0 0 489.576 3.309 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(CCCOC(C)C)c2=N)cc1 ZINC000101075676 569781609 /nfs/dbraw/zinc/78/16/09/569781609.db2.gz FXUXRLNRDXVIQE-UHFFFAOYSA-N 0 0 466.563 3.085 50 5 JGBARN CC(C)OCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccccn1c2=O ZINC000101087724 569781989 /nfs/dbraw/zinc/78/19/89/569781989.db2.gz DQTMLYPCFMEUKL-GOSISDBHSA-N 0 0 459.550 3.435 50 5 JGBARN N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1 ZINC000101088074 569782201 /nfs/dbraw/zinc/78/22/01/569782201.db2.gz LAXSFVDLISMYQG-UHFFFAOYSA-N 0 0 460.490 3.149 50 5 JGBARN CCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)c(OC)c2)c1=N ZINC000101094393 569782266 /nfs/dbraw/zinc/78/22/66/569782266.db2.gz WKZHKQAEDVAOHL-UHFFFAOYSA-N 0 0 489.576 3.227 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc(F)cc3)c(=N)n1Cc1ccco1)c2=O ZINC000101101921 569782851 /nfs/dbraw/zinc/78/28/51/569782851.db2.gz QTDZEBDBOYCMFB-UHFFFAOYSA-N 0 0 457.465 3.147 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccccc3)c2=N)cc1 ZINC000101120370 569783576 /nfs/dbraw/zinc/78/35/76/569783576.db2.gz DQXHGJFUWJWCRP-UHFFFAOYSA-N 0 0 465.513 3.116 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc4c(c3)OCO4)c(=N)n1Cc1ccccc1)c2=O ZINC000101144739 569784392 /nfs/dbraw/zinc/78/43/92/569784392.db2.gz OZXFTWJCCVZTHT-UHFFFAOYSA-N 0 0 493.523 3.144 50 5 JGBARN CC(C)CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2)c1=O ZINC000037557646 569795322 /nfs/dbraw/zinc/79/53/22/569795322.db2.gz AEQFCUAJWKENKE-UHFFFAOYSA-N 0 0 451.458 3.491 50 5 JGBARN CC(C)Cn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2F)c1=O ZINC000037559134 569795589 /nfs/dbraw/zinc/79/55/89/569795589.db2.gz DILBYQNRABCNIN-UHFFFAOYSA-N 0 0 455.421 3.240 50 5 JGBARN O=c1c2cc3c(ccn(-c4ccccc4Cl)c3=O)nc2ccn1CCCN1CCOCC1 ZINC000038829193 569808478 /nfs/dbraw/zinc/80/84/78/569808478.db2.gz VXIBRDNIRSXTRS-UHFFFAOYSA-N 0 0 450.926 3.076 50 5 JGBARN Cc1ccc(NS(=O)(=O)c2ccc(NC[C@@H](O)COCC(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000040122885 569816831 /nfs/dbraw/zinc/81/68/31/569816831.db2.gz NQADJSPANXAOKG-QGZVFWFLSA-N 0 0 451.545 3.458 50 5 JGBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCS(=O)(=O)c3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000040139255 569817582 /nfs/dbraw/zinc/81/75/82/569817582.db2.gz HFHXCIAORSGSCF-IAGOWNOFSA-N 0 0 481.596 3.147 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102748082 569820367 /nfs/dbraw/zinc/82/03/67/569820367.db2.gz UWUCLSFDKMRPRU-OAQYLSRUSA-N 0 0 479.518 3.444 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102748081 569820430 /nfs/dbraw/zinc/82/04/30/569820430.db2.gz UWUCLSFDKMRPRU-NRFANRHFSA-N 0 0 479.518 3.444 50 5 JGBARN COc1ccnc(N2CCN(c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[N+](=O)[O-])CC2)n1 ZINC000040155601 569820868 /nfs/dbraw/zinc/82/08/68/569820868.db2.gz KDULBGVEVGXPIU-UHFFFAOYSA-N 0 0 498.565 3.138 50 5 JGBARN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000104919359 569847079 /nfs/dbraw/zinc/84/70/79/569847079.db2.gz GIGKWEIAFMTCRF-SQJMNOBHSA-N 0 0 475.524 3.355 50 5 JGBARN O=C(NCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000104920733 569847327 /nfs/dbraw/zinc/84/73/27/569847327.db2.gz TUHBSKABSWMQLO-GBXCKJPGSA-N 0 0 461.497 3.313 50 5 JGBARN CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 ZINC000169616191 569868265 /nfs/dbraw/zinc/86/82/65/569868265.db2.gz POLLIXAPEISBHW-SBZFUYPRSA-N 0 0 475.501 3.135 50 5 JGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000169677771 569868905 /nfs/dbraw/zinc/86/89/05/569868905.db2.gz BUKQJAIMLVMECW-IRLDBZIGSA-N 0 0 490.482 3.340 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000230072358 570044437 /nfs/dbraw/zinc/04/44/37/570044437.db2.gz PELVCMHDFSMXKJ-KIVTUJJHSA-N 0 0 458.474 3.374 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3C[C@@H](C)O[C@@H](C)C3)[C@@H]2C1 ZINC000245279485 570061568 /nfs/dbraw/zinc/06/15/68/570061568.db2.gz GFDXUVBHLLQQAP-QNJCZANYSA-N 0 0 480.565 3.107 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248125071 570074862 /nfs/dbraw/zinc/07/48/62/570074862.db2.gz UHBWMFJLDKFMTC-DOIPELPJSA-N 0 0 460.490 3.397 50 5 JGBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248339907 570078024 /nfs/dbraw/zinc/07/80/24/570078024.db2.gz UFBXMWZFKFEGKW-ZEMPLXOASA-N 0 0 480.908 3.296 50 5 JGBARN CC(C)(C)C(=O)C=c1sc(=Cc2ccccc2F)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000252511524 570082746 /nfs/dbraw/zinc/08/27/46/570082746.db2.gz HQERSLYAAWVLJK-UHFFFAOYSA-N 0 0 498.532 3.096 50 5 JGBARN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)[C@@H]([N+](=O)[O-])[C@@H](c2ccc(OC)cc2)N1C(C)=O ZINC000252636128 570090027 /nfs/dbraw/zinc/09/00/27/570090027.db2.gz XETHGUMYBJUTHB-YCAMKHIRSA-N 0 0 465.506 3.451 50 5 JGBARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(F)cc1 ZINC000252668176 570091201 /nfs/dbraw/zinc/09/12/01/570091201.db2.gz DVNQCTHIBUVHNZ-UHFFFAOYSA-N 0 0 462.481 3.425 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccc(F)c1 ZINC000252669215 570091506 /nfs/dbraw/zinc/09/15/06/570091506.db2.gz GWENAYCWBQBRGJ-UHFFFAOYSA-N 0 0 492.507 3.133 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000252669293 570091612 /nfs/dbraw/zinc/09/16/12/570091612.db2.gz HBOWQSKLFMOLNC-NRFANRHFSA-N 0 0 463.515 3.015 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(C)cc1 ZINC000252675931 570093439 /nfs/dbraw/zinc/09/34/39/570093439.db2.gz VMLIXWYSVMBNMO-UHFFFAOYSA-N 0 0 488.544 3.302 50 5 JGBARN O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1 ZINC000001117545 194030824 /nfs/dbraw/zinc/03/08/24/194030824.db2.gz YGGHNYCKEXFSFK-ZDUSSCGKSA-N 0 0 468.988 3.274 50 5 JGBARN O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)NC[C@H]2CCCO2)CC1 ZINC000001117544 194030910 /nfs/dbraw/zinc/03/09/10/194030910.db2.gz YGGHNYCKEXFSFK-CYBMUJFWSA-N 0 0 468.988 3.274 50 5 JGBARN COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1OC ZINC000001147117 194048646 /nfs/dbraw/zinc/04/86/46/194048646.db2.gz AJQYCWYBASFIRV-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 ZINC000001141016 194044707 /nfs/dbraw/zinc/04/47/07/194044707.db2.gz RKWATPUGSSGANV-UHFFFAOYSA-N 0 0 482.489 3.368 50 5 JGBARN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001171993 194060477 /nfs/dbraw/zinc/06/04/77/194060477.db2.gz APPYNFPVQUZQBQ-UHFFFAOYSA-N 0 0 469.519 3.476 50 5 JGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cc2ccccc2oc1=O ZINC000001891940 194152694 /nfs/dbraw/zinc/15/26/94/194152694.db2.gz IFDBFLHVBKLNOQ-UHFFFAOYSA-N 0 0 457.445 3.243 50 5 JGBARN CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000001940194 194156270 /nfs/dbraw/zinc/15/62/70/194156270.db2.gz CJMKTTHKDBKFDC-UHFFFAOYSA-N 0 0 451.413 3.479 50 5 JGBARN COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)c1 ZINC000002956773 194180107 /nfs/dbraw/zinc/18/01/07/194180107.db2.gz JHBWSHTVLJSLKV-UHFFFAOYSA-N 0 0 494.529 3.189 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1cccc(C)c1 ZINC000002957192 194180321 /nfs/dbraw/zinc/18/03/21/194180321.db2.gz UCWRURLSAMMMBB-UHFFFAOYSA-N 0 0 478.530 3.489 50 5 JGBARN COc1ccc(Cl)cc1C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2 ZINC000003009181 194203136 /nfs/dbraw/zinc/20/31/36/194203136.db2.gz FBELJMGQGZCAKB-UHFFFAOYSA-N 0 0 462.871 3.123 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003009310 194203314 /nfs/dbraw/zinc/20/33/14/194203314.db2.gz YYZBOCUBBFIPFU-UHFFFAOYSA-N 0 0 450.835 3.254 50 5 JGBARN COc1ccccc1N(C[C@H](O)COc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000003111463 194226990 /nfs/dbraw/zinc/22/69/90/194226990.db2.gz QUIOAWVCCJTAJN-SFHVURJKSA-N 0 0 458.492 3.239 50 5 JGBARN COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003223930 194243390 /nfs/dbraw/zinc/24/33/90/194243390.db2.gz OHCCMMHCIRPDDV-UHFFFAOYSA-N 0 0 490.428 3.455 50 5 JGBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)cc1Cl ZINC000003261880 194255496 /nfs/dbraw/zinc/25/54/96/194255496.db2.gz MYPVROAKKDYNBH-UHFFFAOYSA-N 0 0 466.233 3.070 50 5 JGBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000003327616 194283740 /nfs/dbraw/zinc/28/37/40/194283740.db2.gz RRTNMNMJRPRXAA-UHFFFAOYSA-N 0 0 492.410 3.075 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000003329267 194284785 /nfs/dbraw/zinc/28/47/85/194284785.db2.gz SWAQWSCZKIGHGZ-UHFFFAOYSA-N 0 0 480.804 3.466 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000003372735 194306302 /nfs/dbraw/zinc/30/63/02/194306302.db2.gz TXAJKDGFNXRQGQ-ZDUSSCGKSA-N 0 0 493.428 3.177 50 5 JGBARN CCN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000003381186 194309673 /nfs/dbraw/zinc/30/96/73/194309673.db2.gz PUPGOJDVUZISOP-QGZVFWFLSA-N 0 0 492.554 3.201 50 5 JGBARN COc1cc(C(=O)OCC(=O)Nc2ccc(I)cc2)c([N+](=O)[O-])cc1OC ZINC000003412826 194316311 /nfs/dbraw/zinc/31/63/11/194316311.db2.gz BNIXVBWDNMHISZ-UHFFFAOYSA-N 0 0 486.218 3.012 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000003550261 194336943 /nfs/dbraw/zinc/33/69/43/194336943.db2.gz UXWVRJRLFLBXLR-UHFFFAOYSA-N 0 0 468.487 3.385 50 5 JGBARN O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000004133699 194380798 /nfs/dbraw/zinc/38/07/98/194380798.db2.gz NATOITVDXHOKTO-UHFFFAOYSA-N 0 0 475.343 3.156 50 5 JGBARN COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009059415 194517176 /nfs/dbraw/zinc/51/71/76/194517176.db2.gz XJUVUINFJJHMBM-UHFFFAOYSA-N 0 0 499.501 3.475 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 ZINC000009424258 194765906 /nfs/dbraw/zinc/76/59/06/194765906.db2.gz XLHBWNLYYZPSFT-NMIHRBCNSA-N 0 0 455.426 3.461 50 5 JGBARN CCOC(=O)C1=C(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000012599534 195044861 /nfs/dbraw/zinc/04/48/61/195044861.db2.gz OZCZNCQBVSSJTA-JOCHJYFZSA-N 0 0 494.504 3.223 50 5 JGBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(C(=O)c2cccs2)CC1 ZINC000012606516 195051809 /nfs/dbraw/zinc/05/18/09/195051809.db2.gz XLBJYNOBTJOQJN-UHFFFAOYSA-N 0 0 456.446 3.462 50 5 JGBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccccc3OC(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012597879 195043990 /nfs/dbraw/zinc/04/39/90/195043990.db2.gz LHQOLKTVUKNYJZ-UHFFFAOYSA-N 0 0 466.416 3.092 50 5 JGBARN O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 ZINC000012655175 195078092 /nfs/dbraw/zinc/07/80/92/195078092.db2.gz YUKIFQVJPDOEAO-STZFKDTASA-N 0 0 471.425 3.163 50 5 JGBARN O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012762635 195111702 /nfs/dbraw/zinc/11/17/02/195111702.db2.gz HBVIUUVSQMFWLI-UHFFFAOYSA-N 0 0 457.533 3.470 50 5 JGBARN C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012765778 195113635 /nfs/dbraw/zinc/11/36/35/195113635.db2.gz UJEHVNGDHCFJRM-MRXNPFEDSA-N 0 0 493.486 3.221 50 5 JGBARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c12 ZINC000012819056 195148556 /nfs/dbraw/zinc/14/85/56/195148556.db2.gz ZFWQKROGUUVHKJ-CQSZACIVSA-N 0 0 473.486 3.276 50 5 JGBARN COc1ccccc1NC(=O)Cc1nc(O)c(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])s1 ZINC000012905465 195179631 /nfs/dbraw/zinc/17/96/31/195179631.db2.gz DNXPBOOEEAKXCH-QGZVFWFLSA-N 0 0 456.480 3.310 50 5 JGBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc(S(=O)(=O)C[C@H]4CCCO4)c([N+](=O)[O-])c3)CC2)c1 ZINC000020663592 195197056 /nfs/dbraw/zinc/19/70/56/195197056.db2.gz XVMHCZHPXRZFEV-HXUWFJFHSA-N 0 0 487.578 3.127 50 5 JGBARN CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2C)CC1 ZINC000020893290 195237788 /nfs/dbraw/zinc/23/77/88/195237788.db2.gz IGIKURMCAHLDQM-UHFFFAOYSA-N 0 0 466.498 3.008 50 5 JGBARN CCc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c(=S)[nH]2)cc1 ZINC000021322537 195294000 /nfs/dbraw/zinc/29/40/00/195294000.db2.gz GGVYTDPIGZYURC-UHFFFAOYSA-N 0 0 488.595 3.042 50 5 JGBARN COc1ccc(NC(=O)[C@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1OC ZINC000057470955 195342367 /nfs/dbraw/zinc/34/23/67/195342367.db2.gz TWCDILXXSPEVEG-INIZCTEOSA-N 0 0 465.510 3.309 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3cc(Cl)ccc3nc12 ZINC000058087242 195364252 /nfs/dbraw/zinc/36/42/52/195364252.db2.gz NJJNIZKEOTVMPF-UHFFFAOYSA-N 0 0 461.953 3.053 50 5 JGBARN Nc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCSCC1 ZINC000058160114 195368473 /nfs/dbraw/zinc/36/84/73/195368473.db2.gz JDNYKZQOQZMWCL-UHFFFAOYSA-N 0 0 450.904 3.179 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCN(Cc2cccc(O)c2)CC1 ZINC000058213072 195373701 /nfs/dbraw/zinc/37/37/01/195373701.db2.gz JCBZKPGQKFZKBX-UHFFFAOYSA-N 0 0 474.583 3.187 50 5 JGBARN CC(=O)N1CCC(N(Cc2ccc3c(c2)CCO3)S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1 ZINC000058214803 195373729 /nfs/dbraw/zinc/37/37/29/195373729.db2.gz DESVTSRTLYETDO-UHFFFAOYSA-N 0 0 473.551 3.040 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1C ZINC000062647238 195429776 /nfs/dbraw/zinc/42/97/76/195429776.db2.gz MUKPIAYFBMJJHU-INIZCTEOSA-N 0 0 480.974 3.199 50 5 JGBARN O=C(Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21)NCc1cccc(C(F)(F)F)c1 ZINC000096291346 130043325 /nfs/dbraw/zinc/04/33/25/130043325.db2.gz CBCHXEZTSNTPBA-UHFFFAOYSA-N 0 0 498.417 3.396 50 5 JGBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1 ZINC000096317136 130060432 /nfs/dbraw/zinc/06/04/32/130060432.db2.gz YGNXJYCMWLQQSM-XLIONFOSSA-N 0 0 467.570 3.483 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1cn(-c2ccccc2)nn1 ZINC000065593096 519798441 /nfs/dbraw/zinc/79/84/41/519798441.db2.gz ZWLGWOMOHHPIOY-LJQANCHMSA-N 0 0 457.874 3.327 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000023550146 520488078 /nfs/dbraw/zinc/48/80/78/520488078.db2.gz SASHCWWFWKGBAE-TURHCKHISA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286379 520517704 /nfs/dbraw/zinc/51/77/04/520517704.db2.gz UMGHHEDJMJFTGH-JOCHJYFZSA-N 0 0 499.955 3.242 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(OC)cc2)c([N+](=O)[O-])c1 ZINC000016764491 520807043 /nfs/dbraw/zinc/80/70/43/520807043.db2.gz RLHNMUHPHHSIOO-CQSZACIVSA-N 0 0 451.501 3.040 50 5 JGBARN CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000006149063 521116971 /nfs/dbraw/zinc/11/69/71/521116971.db2.gz FLFDWEIYVNJOOG-HUUCEWRRSA-N 0 0 463.512 3.044 50 5 JGBARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1C ZINC000002658864 521376979 /nfs/dbraw/zinc/37/69/79/521376979.db2.gz MWCUGCYBXKZPSV-UHFFFAOYSA-N 0 0 487.494 3.036 50 5 JGBARN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccco2)cc1 ZINC000020155012 521512338 /nfs/dbraw/zinc/51/23/38/521512338.db2.gz JGMSJWJWHHJAQT-UHFFFAOYSA-N 0 0 466.450 3.345 50 5 JGBARN CCOC(=O)c1nn(CC)cc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000022562661 521604108 /nfs/dbraw/zinc/60/41/08/521604108.db2.gz JALRVEXQJJWOQU-UHFFFAOYSA-N 0 0 456.503 3.362 50 5 JGBARN CCc1nn2c(nc(COC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)cc2=O)s1 ZINC000021601487 522709902 /nfs/dbraw/zinc/70/99/02/522709902.db2.gz LXXCFBSIRXHRFL-UHFFFAOYSA-N 0 0 457.512 3.359 50 5 JGBARN CC[C@]1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n23)CO1 ZINC000004295963 523599311 /nfs/dbraw/zinc/59/93/11/523599311.db2.gz JJWASDPPNKOMHC-OAQYLSRUSA-N 0 0 483.579 3.230 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1 ZINC000016044020 523651470 /nfs/dbraw/zinc/65/14/70/523651470.db2.gz FMYRGOPTKFZHPJ-UHFFFAOYSA-N 0 0 475.504 3.277 50 5 JGBARN CC[C@@]1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n23)CO1 ZINC000004295965 523730089 /nfs/dbraw/zinc/73/00/89/523730089.db2.gz JJWASDPPNKOMHC-NRFANRHFSA-N 0 0 483.579 3.230 50 5 JGBARN CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008738365 523778751 /nfs/dbraw/zinc/77/87/51/523778751.db2.gz OUAHLGOJWOURHZ-ACDDUUFCSA-N 0 0 460.395 3.035 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000013749566 523984531 /nfs/dbraw/zinc/98/45/31/523984531.db2.gz JDNZJQWVFHLVGG-UHFFFAOYSA-N 0 0 487.560 3.061 50 5 JGBARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000023556553 524277723 /nfs/dbraw/zinc/27/77/23/524277723.db2.gz UWNJRLDLHUMRQM-QGZVFWFLSA-N 0 0 468.510 3.112 50 5 JGBARN COc1ccccc1-n1c(C)nnc1SCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000016050694 524299527 /nfs/dbraw/zinc/29/95/27/524299527.db2.gz JRBFJXYDMIMZNS-UHFFFAOYSA-N 0 0 482.478 3.378 50 5 JGBARN COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000006280920 524363899 /nfs/dbraw/zinc/36/38/99/524363899.db2.gz SFNJFUFFYSYKHL-UHFFFAOYSA-N 0 0 456.480 3.141 50 5 JGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523010 524395395 /nfs/dbraw/zinc/39/53/95/524395395.db2.gz YQQUSDQSKOQZAP-YADHBBJMSA-N 0 0 487.424 3.085 50 5 JGBARN COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)c(OC)c1 ZINC000023080718 524444272 /nfs/dbraw/zinc/44/42/72/524444272.db2.gz LTNAKUPCMCBWTO-OLZOCXBDSA-N 0 0 491.884 3.189 50 5 JGBARN COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000009426445 524559671 /nfs/dbraw/zinc/55/96/71/524559671.db2.gz QCKUOZPAILZAIG-UHFFFAOYSA-N 0 0 496.545 3.367 50 5 JGBARN COc1ccc(OC)c2c1CN(c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1[N+](=O)[O-])C[C@@H]2O ZINC000021674344 524922431 /nfs/dbraw/zinc/92/24/31/524922431.db2.gz NDHVMOBDVGSPJZ-QRWLVFNGSA-N 0 0 491.566 3.086 50 5 JGBARN Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cc([N+](=O)[O-])ccc4C)CC3)CC2=O)cc1 ZINC000009426603 524977148 /nfs/dbraw/zinc/97/71/48/524977148.db2.gz FZQYVZPIVDUTDT-IBGZPJMESA-N 0 0 464.522 3.442 50 5 JGBARN C[C@@H]1CN(Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C[C@@H](C)O1 ZINC000020403598 525030486 /nfs/dbraw/zinc/03/04/86/525030486.db2.gz RPNKQPMXVQJZQD-RTBURBONSA-N 0 0 458.562 3.100 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)C[C@H](C)O1 ZINC000027531078 525049784 /nfs/dbraw/zinc/04/97/84/525049784.db2.gz WWJVDTLWEIOFRI-BETUJISGSA-N 0 0 453.904 3.298 50 5 JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 ZINC000002665939 525384879 /nfs/dbraw/zinc/38/48/79/525384879.db2.gz WWVKCDGEUZEJQU-WLJFKGHSSA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 ZINC000009426607 525465106 /nfs/dbraw/zinc/46/51/06/525465106.db2.gz VBCWCCLXGQCXEZ-SFHVURJKSA-N 0 0 480.521 3.142 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C ZINC000002832520 526080718 /nfs/dbraw/zinc/08/07/18/526080718.db2.gz AVGWJNYCRDILBD-UHFFFAOYSA-N 0 0 498.565 3.075 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)c(Cl)cc1Cl ZINC000016115574 526083361 /nfs/dbraw/zinc/08/33/61/526083361.db2.gz NLMRUZLKHRDHNJ-UHFFFAOYSA-N 0 0 487.365 3.398 50 5 JGBARN Cc1nn(CCc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2C)c(C)c1[N+](=O)[O-] ZINC000020294293 526282726 /nfs/dbraw/zinc/28/27/26/526282726.db2.gz PGLLWFYLQAAHPD-UHFFFAOYSA-N 0 0 494.921 3.072 50 5 JGBARN O=C(OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000048353532 526431637 /nfs/dbraw/zinc/43/16/37/526431637.db2.gz ZMWFNEAVXMICOQ-UHFFFAOYSA-N 0 0 478.383 3.044 50 5 JGBARN O=C(CN1CCC(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1)Nc1ccccc1 ZINC000014900510 526728447 /nfs/dbraw/zinc/72/84/47/526728447.db2.gz PGFMNDFKFWNVFE-UHFFFAOYSA-N 0 0 468.557 3.374 50 5 JGBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccnn1Cc1cccc(Cl)c1 ZINC000012521699 526782107 /nfs/dbraw/zinc/78/21/07/526782107.db2.gz NIGNOMMOCUKGPX-UHFFFAOYSA-N 0 0 454.918 3.254 50 5 JGBARN O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000015443596 526784465 /nfs/dbraw/zinc/78/44/65/526784465.db2.gz IXJAUGSHPSIOBP-UHFFFAOYSA-N 0 0 487.560 3.328 50 5 JGBARN O=C(c1ccccc1Cl)N1CCC(c2nc3c(nnn3Cc3ccc([N+](=O)[O-])cc3)c(=O)[nH]2)CC1 ZINC000020444592 526802039 /nfs/dbraw/zinc/80/20/39/526802039.db2.gz DXCDMAPLGAFAGI-UHFFFAOYSA-N 0 0 493.911 3.144 50 5 JGBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)NCCc1ccccc1 ZINC000002720088 527056529 /nfs/dbraw/zinc/05/65/29/527056529.db2.gz NUNXZFKLMACPRR-UHFFFAOYSA-N 0 0 468.560 3.240 50 5 JGBARN O=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)NC[C@@H]1CCCO1 ZINC000002476381 527059303 /nfs/dbraw/zinc/05/93/03/527059303.db2.gz HUFJPMJOCCQIGP-AWEZNQCLSA-N 0 0 498.542 3.392 50 5 JGBARN O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008826256 527102848 /nfs/dbraw/zinc/10/28/48/527102848.db2.gz HSBRIEAMAMBVHM-UHFFFAOYSA-N 0 0 462.388 3.283 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023381255 527338323 /nfs/dbraw/zinc/33/83/23/527338323.db2.gz DBWMZCGWGGEDIV-UHFFFAOYSA-N 0 0 485.488 3.120 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccc(OC(F)(F)F)cc1 ZINC000024249386 527339741 /nfs/dbraw/zinc/33/97/41/527339741.db2.gz REBKOJLEOGZNNA-UHFFFAOYSA-N 0 0 462.402 3.093 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000002065201 527376679 /nfs/dbraw/zinc/37/66/79/527376679.db2.gz HZTYISBOMUWSCH-UHFFFAOYSA-N 0 0 480.432 3.038 50 5 JGBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1I ZINC000009246834 527458765 /nfs/dbraw/zinc/45/87/65/527458765.db2.gz ZTPCBJLIXBTEJG-UHFFFAOYSA-N 0 0 496.330 3.036 50 5 JGBARN O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1CCCN1CCOCC1 ZINC000021672498 527466122 /nfs/dbraw/zinc/46/61/22/527466122.db2.gz LTDAYJQORDILOZ-UHFFFAOYSA-N 0 0 498.561 3.186 50 5 JGBARN O=C(Nc1ncc(Br)s1)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2 ZINC000013882216 527518971 /nfs/dbraw/zinc/51/89/71/527518971.db2.gz HGEWAASUNMOIOQ-JSFIFOFKSA-N 0 0 453.322 3.340 50 5 JGBARN Cc1nn(C)cc1-c1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(-c2cn(C)nc2C)c1Cl ZINC000036611625 527688296 /nfs/dbraw/zinc/68/82/96/527688296.db2.gz AJDPSDCSGXQCJH-UHFFFAOYSA-N 0 0 475.918 3.100 50 5 JGBARN COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000651420 553732880 /nfs/dbraw/zinc/73/28/80/553732880.db2.gz YBYNXMAFKGBVKV-UHFFFAOYSA-N 0 0 485.518 3.124 50 5 JGBARN COc1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(OC)cc5)c(=O)c5ccc(c2=O)c3c45)cc1 ZINC000000710877 553766768 /nfs/dbraw/zinc/76/67/68/553766768.db2.gz AAIQDVDARMQUAG-UHFFFAOYSA-N 0 0 478.460 3.061 50 5 JGBARN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000899687 553833661 /nfs/dbraw/zinc/83/36/61/553833661.db2.gz CRJOXMLKNURTSJ-UHFFFAOYSA-N 0 0 451.504 3.409 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000001313356 553941521 /nfs/dbraw/zinc/94/15/21/553941521.db2.gz LQOBGSNNHUIBBD-DOIPELPJSA-N 0 0 460.490 3.397 50 5 JGBARN O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000002079003 554025563 /nfs/dbraw/zinc/02/55/63/554025563.db2.gz ARVUVKXUPXUKNV-UHFFFAOYSA-N 0 0 497.352 3.478 50 5 JGBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002396518 554183076 /nfs/dbraw/zinc/18/30/76/554183076.db2.gz DHNUYQQTPSAYSW-UHFFFAOYSA-N 0 0 457.490 3.416 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1Cc1ccc(F)cc1)c2=O ZINC000002441211 554209788 /nfs/dbraw/zinc/20/97/88/554209788.db2.gz SRSGRGMCBPQBQC-UHFFFAOYSA-N 0 0 474.517 3.457 50 5 JGBARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000002763461 554332582 /nfs/dbraw/zinc/33/25/82/554332582.db2.gz CMOQBABOSBFIOG-UHFFFAOYSA-N 0 0 459.256 3.261 50 5 JGBARN CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000002881364 554403558 /nfs/dbraw/zinc/40/35/58/554403558.db2.gz IOBDRHCCOOEFPW-UHFFFAOYSA-N 0 0 454.512 3.427 50 5 JGBARN COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000002985944 554420000 /nfs/dbraw/zinc/42/00/00/554420000.db2.gz HTADCRXKVYBUIX-UHFFFAOYSA-N 0 0 469.519 3.158 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 ZINC000002991509 554420959 /nfs/dbraw/zinc/42/09/59/554420959.db2.gz WQLJJCVXUYGZJV-UHFFFAOYSA-N 0 0 475.548 3.433 50 5 JGBARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000003228386 554433990 /nfs/dbraw/zinc/43/39/90/554433990.db2.gz LSNHLIBFFWZXRO-UHFFFAOYSA-N 0 0 452.872 3.072 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1cccc([N+](=O)[O-])c1 ZINC000004542481 554477986 /nfs/dbraw/zinc/47/79/86/554477986.db2.gz HNURFCJIJZLLPY-ODAXIHTASA-N 0 0 466.453 3.356 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccncc3)c2=N)cc1 ZINC000006072810 554501361 /nfs/dbraw/zinc/50/13/61/554501361.db2.gz SYTPNKHNSPHHJF-UHFFFAOYSA-N 0 0 471.542 3.022 50 5 JGBARN O=c1/c(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc3cc(Br)cnc3n12 ZINC000006457072 554541422 /nfs/dbraw/zinc/54/14/22/554541422.db2.gz KFXQDKDSLOFEDQ-SXGWCWSVSA-N 0 0 468.292 3.313 50 5 JGBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ncccc3[N+](=O)[O-])c(OC)c2)C1=O ZINC000008400786 554576157 /nfs/dbraw/zinc/57/61/57/554576157.db2.gz CZASCIXTFULMNR-YBEGLDIGSA-N 0 0 459.436 3.390 50 5 JGBARN O=C1CN(Cc2ccncc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008742633 554645396 /nfs/dbraw/zinc/64/53/96/554645396.db2.gz DPSXPPAXLRFTCM-RDGATRHJSA-N 0 0 467.485 3.356 50 5 JGBARN Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 ZINC000008829872 554719941 /nfs/dbraw/zinc/71/99/41/554719941.db2.gz VHZGDRIEDRSTHP-HMAPJEAMSA-N 0 0 485.452 3.471 50 5 aggregator JGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008836254 554736118 /nfs/dbraw/zinc/73/61/18/554736118.db2.gz FWUWANXSRJSFPH-UHFFFAOYSA-N 0 0 488.485 3.292 50 5 JGBARN COC[C@@H](C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C ZINC000008852922 554749116 /nfs/dbraw/zinc/74/91/16/554749116.db2.gz PYMQGUKRIRDTSR-MRXNPFEDSA-N 0 0 479.555 3.267 50 5 JGBARN COC[C@H](C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C ZINC000008852919 554749117 /nfs/dbraw/zinc/74/91/17/554749117.db2.gz PYMQGUKRIRDTSR-INIZCTEOSA-N 0 0 479.555 3.267 50 5 JGBARN CCOC(=O)C[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000008892135 554780332 /nfs/dbraw/zinc/78/03/32/554780332.db2.gz QOLIIKQQAPDKNH-HNNXBMFYSA-N 0 0 457.848 3.129 50 5 JGBARN CCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(CC)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O ZINC000008922823 554819754 /nfs/dbraw/zinc/81/97/54/554819754.db2.gz ZDQNHJKNSYGHPA-UHFFFAOYSA-N 0 0 494.504 3.477 50 5 JGBARN O=C1CN(Cc2ccncc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008964894 554839064 /nfs/dbraw/zinc/83/90/64/554839064.db2.gz DPSXPPAXLRFTCM-DHLKQENFSA-N 0 0 467.485 3.356 50 5 biogenic JGBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1Cc1ccc(F)cc1 ZINC000008974256 554845829 /nfs/dbraw/zinc/84/58/29/554845829.db2.gz WHZDZLZOGSMDAZ-HYBUGGRVSA-N 0 0 466.469 3.304 50 5 JGBARN CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@@H]2C1 ZINC000009111603 554899064 /nfs/dbraw/zinc/89/90/64/554899064.db2.gz MNBNVJSJKUHPGM-KXBFYZLASA-N 0 0 472.494 3.046 50 5 JGBARN COc1ccc(C2=NN(C(=O)COC(=O)c3cc([N+](=O)[O-])cnc3C)[C@@H](c3ccco3)C2)cc1 ZINC000009244422 555019261 /nfs/dbraw/zinc/01/92/61/555019261.db2.gz RAMHCGNBDXTLAW-HXUWFJFHSA-N 0 0 464.434 3.435 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)Nc1ccccc1)N1N=Cc3ccccc3[C@H]21 ZINC000009280889 555049792 /nfs/dbraw/zinc/04/97/92/555049792.db2.gz BMHBAANJEBYHQF-UEQSERJNSA-N 0 0 495.495 3.421 50 5 JGBARN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009305575 555078713 /nfs/dbraw/zinc/07/87/13/555078713.db2.gz MIIQRCCIPZFCSN-UHFFFAOYSA-N 0 0 454.512 3.175 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@@H]2C(=O)Nc1ccccc1 ZINC000009353095 555117617 /nfs/dbraw/zinc/11/76/17/555117617.db2.gz BMHBAANJEBYHQF-KIHHCIJBSA-N 0 0 495.495 3.421 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009372990 555134354 /nfs/dbraw/zinc/13/43/54/555134354.db2.gz QTWIUGBMJNFAEA-UHFFFAOYSA-N 0 0 454.460 3.460 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000009466859 555243327 /nfs/dbraw/zinc/24/33/27/555243327.db2.gz SAYDFIJNYHHARR-UHFFFAOYSA-N 0 0 478.433 3.196 50 5 JGBARN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(C)nc2[N+](=O)[O-])ccc1C ZINC000009469222 555250745 /nfs/dbraw/zinc/25/07/45/555250745.db2.gz JTIMSSRPAOQURU-HNNXBMFYSA-N 0 0 450.517 3.043 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(C)cc2C)c([N+](=O)[O-])c1 ZINC000009496029 555280661 /nfs/dbraw/zinc/28/06/61/555280661.db2.gz PSTNXJGNLFTZQJ-UHFFFAOYSA-N 0 0 463.556 3.280 50 5 JGBARN Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(C)n1C[C@@H]1CCCO1 ZINC000009510160 555299220 /nfs/dbraw/zinc/29/92/20/555299220.db2.gz SXEAEJHZHWRHIN-SFHVURJKSA-N 0 0 491.566 3.238 50 5 JGBARN CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)o2)cc1 ZINC000009518645 555314087 /nfs/dbraw/zinc/31/40/87/555314087.db2.gz RPJKWHGJISJTEO-UHFFFAOYSA-N 0 0 471.495 3.346 50 5 JGBARN COc1ccc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000009539583 555331239 /nfs/dbraw/zinc/33/12/39/555331239.db2.gz ZPXBMLRGEKBBCN-UHFFFAOYSA-N 0 0 466.468 3.327 50 5 JGBARN O=C(COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)NCCN1C(=O)CSC1=O ZINC000009545927 555339378 /nfs/dbraw/zinc/33/93/78/555339378.db2.gz NYYOXPDNAUBVLA-UHFFFAOYSA-N 0 0 493.881 3.009 50 5 JGBARN COc1ccc(Cl)cc1N(CC(=O)NC1CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013151707 555359128 /nfs/dbraw/zinc/35/91/28/555359128.db2.gz AJHJPRNMPDPTLJ-UHFFFAOYSA-N 0 0 453.904 3.039 50 5 JGBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1 ZINC000009562922 555364856 /nfs/dbraw/zinc/36/48/56/555364856.db2.gz RKXHGAMORGAITR-UHFFFAOYSA-N 0 0 479.511 3.086 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009661740 555366067 /nfs/dbraw/zinc/36/60/67/555366067.db2.gz TXROWGMOSKHDMT-SFHVURJKSA-N 0 0 451.838 3.324 50 5 JGBARN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000013303042 555373736 /nfs/dbraw/zinc/37/37/36/555373736.db2.gz BDZZOBYCZZXJNK-LBTNJELSSA-N 0 0 475.326 3.300 50 5 JGBARN O=C(NCCc1nnc2ccc(SCc3cccc([N+](=O)[O-])c3)nn21)c1ccc(F)cc1 ZINC000009578741 555381176 /nfs/dbraw/zinc/38/11/76/555381176.db2.gz MAKLRGQIYWKMJD-UHFFFAOYSA-N 0 0 452.471 3.436 50 5 JGBARN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br ZINC000009669104 555383054 /nfs/dbraw/zinc/38/30/54/555383054.db2.gz RCFYYPXINVEIFJ-UHFFFAOYSA-N 0 0 479.356 3.203 50 5 JGBARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000009669650 555384606 /nfs/dbraw/zinc/38/46/06/555384606.db2.gz USBDTZMPSXLJJD-HNNXBMFYSA-N 0 0 476.555 3.342 50 5 JGBARN COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)c3ccccc3C2=O)c1 ZINC000009581338 555388029 /nfs/dbraw/zinc/38/80/29/555388029.db2.gz KVVBJZZUBZOFNZ-UHFFFAOYSA-N 0 0 459.414 3.140 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1[N+](=O)[O-] ZINC000009670792 555388465 /nfs/dbraw/zinc/38/84/65/555388465.db2.gz MYQCTTYVPZCEHN-UHFFFAOYSA-N 0 0 498.546 3.180 50 5 JGBARN O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000009630693 555458498 /nfs/dbraw/zinc/45/84/98/555458498.db2.gz CTGDTTQRVLWHSV-UHFFFAOYSA-N 0 0 463.849 3.421 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCNc1cccc2ccccc21 ZINC000009727179 555460724 /nfs/dbraw/zinc/46/07/24/555460724.db2.gz ZPMIRSMUCHDXBK-UHFFFAOYSA-N 0 0 456.524 3.293 50 5 JGBARN Cn1cc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 ZINC000009820026 555523239 /nfs/dbraw/zinc/52/32/39/555523239.db2.gz LTQFBWOIFCKDML-UHFFFAOYSA-N 0 0 457.805 3.383 50 5 JGBARN COc1ccccc1CCNC(=O)CSc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn21 ZINC000009829075 555527263 /nfs/dbraw/zinc/52/72/63/555527263.db2.gz NMJPJDQARMWUJC-UHFFFAOYSA-N 0 0 464.507 3.159 50 5 JGBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000010031137 555601352 /nfs/dbraw/zinc/60/13/52/555601352.db2.gz BPPPLOBBIFWSAE-UHFFFAOYSA-N 0 0 472.807 3.094 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)n1C[C@@H]1CCCO1 ZINC000013778362 555617393 /nfs/dbraw/zinc/61/73/93/555617393.db2.gz LNFAPJSDWDCKTD-IBGZPJMESA-N 0 0 471.510 3.068 50 5 JGBARN O=C1C(=O)N(OCc2ccc([N+](=O)[O-])cc2)[C@H]2CCCC[C@H]2N1OCc1ccc([N+](=O)[O-])cc1 ZINC000013809957 555624801 /nfs/dbraw/zinc/62/48/01/555624801.db2.gz MYSNTEKOKCVEEQ-BGYRXZFFSA-N 0 0 470.438 3.048 50 5 JGBARN NC(=O)[C@@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1 ZINC000010193786 555645374 /nfs/dbraw/zinc/64/53/74/555645374.db2.gz BJYALSXLXNGQKL-SFHVURJKSA-N 0 0 450.417 3.173 50 5 JGBARN CC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)N1 ZINC000013958081 555661784 /nfs/dbraw/zinc/66/17/84/555661784.db2.gz YBUILCGIHSEOCU-OAHLLOKOSA-N 0 0 476.209 3.075 50 5 JGBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccccc1Cl ZINC000020153021 555671266 /nfs/dbraw/zinc/67/12/66/555671266.db2.gz XNLMQOWZAOQIEO-UHFFFAOYSA-N 0 0 492.919 3.480 50 5 JGBARN O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c2c1Nc1nnnn1[C@@H]2c1ccc(Br)cc1 ZINC000010296577 555675803 /nfs/dbraw/zinc/67/58/03/555675803.db2.gz AODXVBIEFJTRMD-MRXNPFEDSA-N 0 0 467.243 3.201 50 5 JGBARN O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c2c1Nc1nnnn1[C@@H]2c1ccc(Br)cc1 ZINC000010296264 555675806 /nfs/dbraw/zinc/67/58/06/555675806.db2.gz BZQFVFFUJRHNPS-MRXNPFEDSA-N 0 0 467.243 3.201 50 5 JGBARN COc1ccc(CCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000014186079 555727295 /nfs/dbraw/zinc/72/72/95/555727295.db2.gz ZQVSGNRSXZXFRV-UHFFFAOYSA-N 0 0 469.519 3.158 50 5 JGBARN O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000011443107 555780759 /nfs/dbraw/zinc/78/07/59/555780759.db2.gz RWUFVWOCAGFBFD-UHFFFAOYSA-N 0 0 499.904 3.357 50 5 JGBARN COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCC(C(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1 ZINC000014328302 555794653 /nfs/dbraw/zinc/79/46/53/555794653.db2.gz FGJDJDKWFOFJCU-MRXNPFEDSA-N 0 0 491.566 3.016 50 5 JGBARN CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(F)c(F)c1 ZINC000011691341 555800331 /nfs/dbraw/zinc/80/03/31/555800331.db2.gz ZIRKTNWXHXMJAH-SGWCAAJKSA-N 0 0 466.444 3.255 50 5 JGBARN O=C(COC(=O)Cn1c2ccccc2nc1C(F)(F)F)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000011760204 555811863 /nfs/dbraw/zinc/81/18/63/555811863.db2.gz JLVZUTXUZIXBEM-UHFFFAOYSA-N 0 0 494.382 3.307 50 5 JGBARN CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020565384 555820232 /nfs/dbraw/zinc/82/02/32/555820232.db2.gz PHIUVIDQNUAGGF-UHFFFAOYSA-N 0 0 467.916 3.173 50 5 JGBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1=O ZINC000015236605 555890064 /nfs/dbraw/zinc/89/00/64/555890064.db2.gz HYIGYQBNWURXQJ-PXDATVDWSA-N 0 0 461.474 3.469 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl ZINC000015277967 555893160 /nfs/dbraw/zinc/89/31/60/555893160.db2.gz GBNQXBMYVNIOPH-UHFFFAOYSA-N 0 0 468.293 3.211 50 5 JGBARN CC1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000015746078 555984344 /nfs/dbraw/zinc/98/43/44/555984344.db2.gz FCGVKUNPJHYYTC-UHFFFAOYSA-N 0 0 462.547 3.481 50 5 JGBARN CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1 ZINC000015746122 555984419 /nfs/dbraw/zinc/98/44/19/555984419.db2.gz BBNAKYQCUWPKCG-UHFFFAOYSA-N 0 0 470.501 3.126 50 5 JGBARN CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)s1 ZINC000012532411 556002616 /nfs/dbraw/zinc/00/26/16/556002616.db2.gz DIZMYVYJZCAYOP-UHFFFAOYSA-N 0 0 492.004 3.251 50 5 JGBARN C[C@@H]1CCCN(c2ccc(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)cc2[N+](=O)[O-])C1 ZINC000012541349 556015183 /nfs/dbraw/zinc/01/51/83/556015183.db2.gz VQUSGESSRISRPU-MRXNPFEDSA-N 0 0 461.540 3.438 50 5 JGBARN O=C1CCCN1Cc1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccccn1 ZINC000023265025 556037333 /nfs/dbraw/zinc/03/73/33/556037333.db2.gz UVVJFNMZEYBCPY-UHFFFAOYSA-N 0 0 478.494 3.035 50 5 JGBARN O=C(CCNC(=O)c1ccsc1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000023293449 556038723 /nfs/dbraw/zinc/03/87/23/556038723.db2.gz BFYPFAOXVHAJGQ-UHFFFAOYSA-N 0 0 459.505 3.248 50 5 JGBARN Cc1cc(C)c(C)c(OCCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000012568828 556070102 /nfs/dbraw/zinc/07/01/02/556070102.db2.gz BCXXFIGJGQMPAP-UHFFFAOYSA-N 0 0 490.582 3.005 50 5 JGBARN NC(=O)c1ccc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c([N+](=O)[O-])c1 ZINC000015961682 556093217 /nfs/dbraw/zinc/09/32/17/556093217.db2.gz PBBBYDPIAYHYSS-UHFFFAOYSA-N 0 0 484.456 3.280 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016000648 556105304 /nfs/dbraw/zinc/10/53/04/556105304.db2.gz HILNBSFOFBPYJF-YDLHNXBPSA-N 0 0 480.908 3.296 50 5 JGBARN CC(C)(C)OC(=O)NN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000016042413 556121799 /nfs/dbraw/zinc/12/17/99/556121799.db2.gz RSTAFMPVVFQLRI-KNQAVFIVSA-N 0 0 491.504 3.201 50 5 JGBARN CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000016043470 556122808 /nfs/dbraw/zinc/12/28/08/556122808.db2.gz NNRZAFGEVBPOIT-UHFFFAOYSA-N 0 0 469.903 3.121 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3cccc([N+](=O)[O-])c3)ccc2Cl)C[C@H](C)O1 ZINC000016043592 556123136 /nfs/dbraw/zinc/12/31/36/556123136.db2.gz LQKKNDJLZJYNSY-OKILXGFUSA-N 0 0 468.915 3.403 50 5 JGBARN C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000024398067 556130894 /nfs/dbraw/zinc/13/08/94/556130894.db2.gz JTGVSSIOZUAQMD-AWEZNQCLSA-N 0 0 454.508 3.495 50 5 JGBARN Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000012912675 556131863 /nfs/dbraw/zinc/13/18/63/556131863.db2.gz SXLFVPZTESJFJV-UHFFFAOYSA-N 0 0 491.595 3.117 50 5 JGBARN Cc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000024527852 556133986 /nfs/dbraw/zinc/13/39/86/556133986.db2.gz XXJOVAWFIBMSMW-HTAPYJJXSA-N 0 0 492.598 3.402 50 5 JGBARN O=C(c1ccccc1)c1ccc(N2CCN(Cc3nnc4n3CCCCC4)CC2)c([N+](=O)[O-])c1 ZINC000024529129 556135173 /nfs/dbraw/zinc/13/51/73/556135173.db2.gz IAGNEXAIFOLXFJ-UHFFFAOYSA-N 0 0 460.538 3.466 50 5 JGBARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000025136427 556180266 /nfs/dbraw/zinc/18/02/66/556180266.db2.gz LLDLITPAIPQMDN-UHFFFAOYSA-N 0 0 489.550 3.274 50 5 JGBARN COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000016991902 556195481 /nfs/dbraw/zinc/19/54/81/556195481.db2.gz JXZXZZNFFANSHX-UHFFFAOYSA-N 0 0 470.507 3.341 50 5 JGBARN CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1 ZINC000025719785 556231460 /nfs/dbraw/zinc/23/14/60/556231460.db2.gz YXKJRDCYOVJLGE-KRWDZBQOSA-N 0 0 466.567 3.487 50 5 JGBARN C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1 ZINC000026628319 556258020 /nfs/dbraw/zinc/25/80/20/556258020.db2.gz VVQAPTLYBKLSHU-KRWDZBQOSA-N 0 0 465.510 3.314 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000017861253 556269448 /nfs/dbraw/zinc/26/94/48/556269448.db2.gz HMJKQXLXNKINFL-UHFFFAOYSA-N 0 0 463.943 3.274 50 5 JGBARN O=C1C(=O)N(OCc2ccccc2[N+](=O)[O-])[C@H]2CCCC[C@H]2N1OCc1ccccc1[N+](=O)[O-] ZINC000018053846 556280834 /nfs/dbraw/zinc/28/08/34/556280834.db2.gz VNXYPOIEXLPCGF-BGYRXZFFSA-N 0 0 470.438 3.048 50 5 JGBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523007 556287446 /nfs/dbraw/zinc/28/74/46/556287446.db2.gz YQQUSDQSKOQZAP-FGZHOGPDSA-N 0 0 487.424 3.085 50 5 JGBARN COc1ccc(OC)c([C@H]2SCCN2S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c1 ZINC000027548280 556295075 /nfs/dbraw/zinc/29/50/75/556295075.db2.gz AXEWEMACENYWEU-GOSISDBHSA-N 0 0 469.497 3.265 50 5 JGBARN CC(C)C[C@]1(C)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O ZINC000013097734 556295244 /nfs/dbraw/zinc/29/52/44/556295244.db2.gz WXRYNDTVRVBWNG-IBGZPJMESA-N 0 0 457.453 3.050 50 5 JGBARN CN(C)C(=O)COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019295349 556338139 /nfs/dbraw/zinc/33/81/39/556338139.db2.gz CZQNHTOQTITOPC-UHFFFAOYSA-N 0 0 483.502 3.147 50 5 JGBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019758267 556366336 /nfs/dbraw/zinc/36/63/36/556366336.db2.gz IABVCGUCNSXRID-FMIVXFBMSA-N 0 0 484.512 3.202 50 5 JGBARN Cc1ccc(-c2noc([C@@H](C)N3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)n2)cc1 ZINC000031583970 556399749 /nfs/dbraw/zinc/39/97/49/556399749.db2.gz DERGITLWRTXTEE-QGZVFWFLSA-N 0 0 471.539 3.329 50 5 JGBARN C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000031711060 556402130 /nfs/dbraw/zinc/40/21/30/556402130.db2.gz QUJRGFPCZFHRAP-NSHDSACASA-N 0 0 476.338 3.301 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)Cc1cccc2ccccc21 ZINC000031936963 556411369 /nfs/dbraw/zinc/41/13/69/556411369.db2.gz PZJUINZFKPMBTD-GNVQSUKOSA-N 0 0 466.497 3.186 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(Cl)cc1Cl ZINC000031937313 556411643 /nfs/dbraw/zinc/41/16/43/556411643.db2.gz XPRPVJBZHPOFND-XHPQRKPJSA-N 0 0 471.300 3.411 50 5 JGBARN Cn1cnc([N+](=O)[O-])c1N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1 ZINC000032815184 556502846 /nfs/dbraw/zinc/50/28/46/556502846.db2.gz BGFADBIXXXRGCK-UHFFFAOYSA-N 0 0 466.527 3.085 50 5 JGBARN Cc1ccc(-c2noc(CN3CCN(c4ccc(C(=O)NC(C)C)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000032888434 556522831 /nfs/dbraw/zinc/52/28/31/556522831.db2.gz WIANBULYXMHZFK-UHFFFAOYSA-N 0 0 464.526 3.414 50 5 JGBARN Cc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000032892810 556524039 /nfs/dbraw/zinc/52/40/39/556524039.db2.gz ASUHOIXATMESLA-QGZVFWFLSA-N 0 0 450.499 3.098 50 5 JGBARN Cc1c(Cl)cc(S(=O)(=O)N2CCC(C(=O)NCCCOCC(C)C)CC2)cc1[N+](=O)[O-] ZINC000032916475 556540638 /nfs/dbraw/zinc/54/06/38/556540638.db2.gz MLYZXJASLGIYQW-UHFFFAOYSA-N 0 0 475.995 3.136 50 5 JGBARN CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OCC)c1C ZINC000008682556 562951522 /nfs/dbraw/zinc/95/15/22/562951522.db2.gz OSNWMNWPKJCIJV-UHFFFAOYSA-N 0 0 452.489 3.242 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(Cc3cc(C)ccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000057362877 569599324 /nfs/dbraw/zinc/59/93/24/569599324.db2.gz BBHNYNNRGWUPMN-UHFFFAOYSA-N 0 0 476.599 3.265 50 5 JGBARN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)c1 ZINC000034755574 569655866 /nfs/dbraw/zinc/65/58/66/569655866.db2.gz TWKHFPPWJQWPEF-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN Cc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000034905382 569670420 /nfs/dbraw/zinc/67/04/20/569670420.db2.gz DYNPUPPVTYDFBI-UHFFFAOYSA-N 0 0 454.508 3.407 50 5 JGBARN Cc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000035292556 569679686 /nfs/dbraw/zinc/67/96/86/569679686.db2.gz XXJOVAWFIBMSMW-JTSKRJEESA-N 0 0 492.598 3.402 50 5 JGBARN O=C(c1ccc(Sc2ccccn2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000069950622 569694364 /nfs/dbraw/zinc/69/43/64/569694364.db2.gz MBLDHEZDWVFGTG-UHFFFAOYSA-N 0 0 484.559 3.288 50 5 JGBARN CCC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)C(=O)CO2 ZINC000035829579 569713063 /nfs/dbraw/zinc/71/30/63/569713063.db2.gz ZLOWDOORYCWXCH-UHFFFAOYSA-N 0 0 466.538 3.357 50 5 JGBARN CC(C)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000089893416 569720337 /nfs/dbraw/zinc/72/03/37/569720337.db2.gz IAZKRMIUYFUUDP-KRWDZBQOSA-N 0 0 460.556 3.052 50 5 JGBARN CCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000089960961 569720612 /nfs/dbraw/zinc/72/06/12/569720612.db2.gz GCTPBAVOSDHTEN-UHFFFAOYSA-N 0 0 478.546 3.051 50 5 JGBARN COc1cc(C=O)ccc1OCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000098086254 569750350 /nfs/dbraw/zinc/75/03/50/569750350.db2.gz TVCMGYBLLCGJOC-UHFFFAOYSA-N 0 0 467.400 3.162 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1CCc1ccccc1)c2=O ZINC000100088301 569752759 /nfs/dbraw/zinc/75/27/59/569752759.db2.gz DGDJPNFRJHLNOU-UHFFFAOYSA-N 0 0 464.529 3.005 50 5 JGBARN N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1 ZINC000100426256 569760351 /nfs/dbraw/zinc/76/03/51/569760351.db2.gz RQZZDKRLSZFNAC-UHFFFAOYSA-N 0 0 459.893 3.353 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100811374 569770563 /nfs/dbraw/zinc/77/05/63/569770563.db2.gz UGJINWMKJNWTIK-GOSISDBHSA-N 0 0 459.550 3.355 50 5 JGBARN CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100821183 569771174 /nfs/dbraw/zinc/77/11/74/569771174.db2.gz ZBWHNFRJWIIROS-MRCUWXFGSA-N 0 0 460.537 3.157 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CC)cc1 ZINC000100821180 569771181 /nfs/dbraw/zinc/77/11/81/569771181.db2.gz DDJXIOLRJNZENT-MRCUWXFGSA-N 0 0 462.553 3.403 50 5 JGBARN CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100826716 569771788 /nfs/dbraw/zinc/77/17/88/569771788.db2.gz UAWITRCAWKTLSJ-UHFFFAOYSA-N 0 0 486.981 3.350 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101049802 569780528 /nfs/dbraw/zinc/78/05/28/569780528.db2.gz VRVHZCNYDBAXAF-UHFFFAOYSA-N 0 0 479.540 3.310 50 5 JGBARN COc1ccc(Cn2c(=N)c(C(=O)NCCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101065229 569780941 /nfs/dbraw/zinc/78/09/41/569780941.db2.gz RGWRIAJVVBPXLB-UHFFFAOYSA-N 0 0 479.540 3.158 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCC(C)C)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000101090715 569782162 /nfs/dbraw/zinc/78/21/62/569782162.db2.gz ICQBPKNMXVHCTA-UHFFFAOYSA-N 0 0 489.576 3.083 50 5 JGBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCCOC(C)C)c2=N)cc1 ZINC000101118743 569783542 /nfs/dbraw/zinc/78/35/42/569783542.db2.gz JYKVYZFHYXFEMS-UHFFFAOYSA-N 0 0 459.550 3.182 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccc(C)cn4c3=O)n(CCCOC(C)C)c2=N)cc1 ZINC000101136565 569784112 /nfs/dbraw/zinc/78/41/12/569784112.db2.gz WDDUTUYLIVINJJ-UHFFFAOYSA-N 0 0 480.590 3.393 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(C)cc3)c2=N)cc1 ZINC000101136764 569784245 /nfs/dbraw/zinc/78/42/45/569784245.db2.gz TWOHASVIUATORC-UHFFFAOYSA-N 0 0 493.567 3.466 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccco3)c(=N)n1Cc1ccc(F)cc1)c2=O ZINC000101149326 569784583 /nfs/dbraw/zinc/78/45/83/569784583.db2.gz BGUDNLRMVRFWHF-UHFFFAOYSA-N 0 0 457.465 3.147 50 5 JGBARN CCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1c(C)cccn1c2=O ZINC000101154038 569784757 /nfs/dbraw/zinc/78/47/57/569784757.db2.gz ZGJIXWPZAJKFIS-UHFFFAOYSA-N 0 0 489.576 3.227 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1 ZINC000101177158 569786182 /nfs/dbraw/zinc/78/61/82/569786182.db2.gz VCCIQHPGDPGMBO-SGWCAAJKSA-N 0 0 494.935 3.301 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)Nc1ccccc1 ZINC000101344341 569793880 /nfs/dbraw/zinc/79/38/80/569793880.db2.gz BMHBAANJEBYHQF-KEZOAJOQSA-N 0 0 495.495 3.421 50 5 JGBARN CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000040024911 569814290 /nfs/dbraw/zinc/81/42/90/569814290.db2.gz GYRHKBAJGXLQAU-UHFFFAOYSA-N 0 0 468.576 3.217 50 5 JGBARN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000040123164 569816987 /nfs/dbraw/zinc/81/69/87/569816987.db2.gz FAEWACLIMVWITB-KRWDZBQOSA-N 0 0 498.542 3.369 50 5 JGBARN CNC(=O)[C@@H](Nc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000040155589 569820857 /nfs/dbraw/zinc/82/08/57/569820857.db2.gz MBFSOSBOMJJUKF-GRXDXKALSA-N 0 0 460.556 3.351 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@@H]2C(=O)C(C)(C)C ZINC000103562225 569836221 /nfs/dbraw/zinc/83/62/21/569836221.db2.gz UHBWMFJLDKFMTC-WOZUAGRISA-N 0 0 460.490 3.397 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCO5)c(O)c23)cc1 ZINC000103602675 569836640 /nfs/dbraw/zinc/83/66/40/569836640.db2.gz BLLWKUZDXPENLR-IFMALSPDSA-N 0 0 456.414 3.106 50 5 JGBARN O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000104919956 569847180 /nfs/dbraw/zinc/84/71/80/569847180.db2.gz MGKNJBZMYROIDV-FYYLOGMGSA-N 0 0 461.497 3.313 50 5 JGBARN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677918 569869016 /nfs/dbraw/zinc/86/90/16/569869016.db2.gz GIGKWEIAFMTCRF-BWKNWUBXSA-N 0 0 475.524 3.355 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@@H]23)C1O ZINC000199122701 569873953 /nfs/dbraw/zinc/87/39/53/569873953.db2.gz HTCZVYAVWCEEIZ-ZMVGRULKSA-N 0 0 485.452 3.469 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000229633407 570040762 /nfs/dbraw/zinc/04/07/62/570040762.db2.gz CKFQPTMUNIKVGX-BJESRGMDSA-N 0 0 466.453 3.356 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000229866209 570041559 /nfs/dbraw/zinc/04/15/59/570041559.db2.gz TVQXIVJSTFMHRN-ODAXIHTASA-N 0 0 484.443 3.495 50 5 JGBARN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000229924323 570042408 /nfs/dbraw/zinc/04/24/08/570042408.db2.gz OHWMQSUALPPHJK-YDLHNXBPSA-N 0 0 480.908 3.296 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000245256361 570060243 /nfs/dbraw/zinc/06/02/43/570060243.db2.gz PRDJUGWKWSACQP-MLCQCVOFSA-N 0 0 475.501 3.090 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3C[C@@H](C)O[C@@H](C)C3)[C@H]2C1 ZINC000245279483 570061456 /nfs/dbraw/zinc/06/14/56/570061456.db2.gz GFDXUVBHLLQQAP-OPNQQPSUSA-N 0 0 480.565 3.107 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccn3)[C@H]2C1 ZINC000245280868 570062063 /nfs/dbraw/zinc/06/20/63/570062063.db2.gz VDHGUBPBIJXLEZ-RCZVLFRGSA-N 0 0 487.560 3.225 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCCN21 ZINC000245328266 570065653 /nfs/dbraw/zinc/06/56/53/570065653.db2.gz USJBZSAYAXICMV-XMODTWTHSA-N 0 0 480.908 3.296 50 5 JGBARN CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@H]32)C1=O ZINC000245328541 570066001 /nfs/dbraw/zinc/06/60/01/570066001.db2.gz USNVOFYIDZDVOB-APJQNUAFSA-N 0 0 462.506 3.377 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000245329478 570066367 /nfs/dbraw/zinc/06/63/67/570066367.db2.gz ZKVONUSPGCQWCG-FRYIKTPZSA-N 0 0 469.881 3.092 50 5 JGBARN CC(=O)OC[C@@H]1O[C@@H]2Oc3c4ccccc4c4ccccc4c3O[C@@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000252592223 570084146 /nfs/dbraw/zinc/08/41/46/570084146.db2.gz BDOCHDAVPVRIFH-YZWPFYHMSA-N 0 0 480.469 3.284 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000252629731 570089184 /nfs/dbraw/zinc/08/91/84/570089184.db2.gz UMMSOLPPKNWVPA-QBCWVWHXSA-N 0 0 475.526 3.372 50 5 JGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccs1 ZINC000252670313 570092079 /nfs/dbraw/zinc/09/20/79/570092079.db2.gz KDYCSEDUPIWCDQ-UHFFFAOYSA-N 0 0 494.573 3.364 50 5 JGBARN O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 ZINC000001125914 194036191 /nfs/dbraw/zinc/03/61/91/194036191.db2.gz YUKIFQVJPDOEAO-KGENOOAVSA-N 0 0 471.425 3.163 50 5 JGBARN COc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)c1 ZINC000001154126 194052180 /nfs/dbraw/zinc/05/21/80/194052180.db2.gz PRQUTXZMAHLKSY-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000001154051 194052195 /nfs/dbraw/zinc/05/21/95/194052195.db2.gz QBGJGXYNTGDLAG-NRFANRHFSA-N 0 0 488.452 3.237 50 5 JGBARN O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1ccc2c(c1)C(=O)OC2 ZINC000001315841 194083916 /nfs/dbraw/zinc/08/39/16/194083916.db2.gz XPKKMYRBXBUKHC-UHFFFAOYSA-N 0 0 456.414 3.281 50 5 JGBARN O=C1CN(C[C@@H](O)c2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000001740213 194132811 /nfs/dbraw/zinc/13/28/11/194132811.db2.gz MIYPQWVHOVHLCA-CLCZQPDDSA-N 0 0 496.523 3.495 50 5 biogenic JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000001749610 194134187 /nfs/dbraw/zinc/13/41/87/194134187.db2.gz NDOHQNCPAMAMBR-WLJFKGHSSA-N 0 0 493.541 3.104 50 5 JGBARN CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000002433004 194160841 /nfs/dbraw/zinc/16/08/41/194160841.db2.gz BNSHWEKHNGIVJJ-UHFFFAOYSA-N 0 0 466.563 3.005 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000002704237 194164460 /nfs/dbraw/zinc/16/44/60/194164460.db2.gz ONEMLECLZOJZOV-DPWKNNTCSA-N 0 0 469.544 3.157 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(Br)cc1 ZINC000003009126 194203113 /nfs/dbraw/zinc/20/31/13/194203113.db2.gz NLBLLSLHTNCDIM-UHFFFAOYSA-N 0 0 477.296 3.224 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccccc1Br ZINC000003009121 194203142 /nfs/dbraw/zinc/20/31/42/194203142.db2.gz XYEDKWMUWDEUDA-UHFFFAOYSA-N 0 0 477.296 3.224 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1c(F)cccc1Cl ZINC000003009176 194203160 /nfs/dbraw/zinc/20/31/60/194203160.db2.gz LVYUSGWQTJOGPI-UHFFFAOYSA-N 0 0 450.835 3.254 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1cc([N+](=O)[O-])ccc1Cl ZINC000003009173 194203226 /nfs/dbraw/zinc/20/32/26/194203226.db2.gz IYUYBWOOJXGZLV-UHFFFAOYSA-N 0 0 477.842 3.023 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1cc([N+](=O)[O-])ccc1Cl ZINC000003009303 194203352 /nfs/dbraw/zinc/20/33/52/194203352.db2.gz BMEDPVQVXADOCA-UHFFFAOYSA-N 0 0 450.835 3.254 50 5 JGBARN O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003378688 194308823 /nfs/dbraw/zinc/30/88/23/194308823.db2.gz ZVNXLPAJQTUHFJ-UHFFFAOYSA-N 0 0 471.491 3.314 50 5 JGBARN CCOC(=O)c1ccsc1NC(=O)[C@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000003443584 194326130 /nfs/dbraw/zinc/32/61/30/194326130.db2.gz LGXRWXOUPDJTRH-HNNXBMFYSA-N 0 0 459.480 3.482 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c(C)n1Cc1ccco1 ZINC000003503260 194333814 /nfs/dbraw/zinc/33/38/14/194333814.db2.gz KECSJKIFHLYXMK-UHFFFAOYSA-N 0 0 460.464 3.098 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1[N+](=O)[O-] ZINC000003594559 194340195 /nfs/dbraw/zinc/34/01/95/194340195.db2.gz TUCWWSNJPUJXEU-LJQANCHMSA-N 0 0 461.272 3.071 50 5 JGBARN CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(OC)cc1 ZINC000003623163 194342508 /nfs/dbraw/zinc/34/25/08/194342508.db2.gz RYCNGQHLVOJQQY-SFHVURJKSA-N 0 0 470.434 3.143 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000004091908 194376917 /nfs/dbraw/zinc/37/69/17/194376917.db2.gz BVTBYJOSUFHCGJ-UHFFFAOYSA-N 0 0 499.549 3.269 50 5 JGBARN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000004121790 194380030 /nfs/dbraw/zinc/38/00/30/194380030.db2.gz GTXRPKIWJGBONZ-UHFFFAOYSA-N 0 0 455.540 3.170 50 5 JGBARN O=C([C@@H]1CCCN(c2nc3ccsc3c(=O)s2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004767850 194398227 /nfs/dbraw/zinc/39/82/27/194398227.db2.gz WQGYWEIANVZBMM-OAHLLOKOSA-N 0 0 485.591 3.191 50 5 JGBARN Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c(C)c1[N+](=O)[O-] ZINC000008456242 194453931 /nfs/dbraw/zinc/45/39/31/194453931.db2.gz RXVVPXUTZVTPBX-UHFFFAOYSA-N 0 0 487.582 3.294 50 5 JGBARN C[C@H](NC(=O)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1)c1ccc2ccccc2c1 ZINC000009118535 194540916 /nfs/dbraw/zinc/54/09/16/194540916.db2.gz DGVVBEFNZPLZSZ-INIZCTEOSA-N 0 0 482.562 3.489 50 5 JGBARN CCOC(=O)c1sc(NC(=O)COc2ccc(C)nc2[N+](=O)[O-])c(C(=O)OCC)c1C ZINC000009120768 194546526 /nfs/dbraw/zinc/54/65/26/194546526.db2.gz MEISUFYFWFUSPT-UHFFFAOYSA-N 0 0 451.457 3.039 50 5 JGBARN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1OC ZINC000009113828 194533660 /nfs/dbraw/zinc/53/36/60/194533660.db2.gz GRUXMCFUMHWFCR-UHFFFAOYSA-N 0 0 464.931 3.102 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009127548 194554252 /nfs/dbraw/zinc/55/42/52/194554252.db2.gz ZRCRVIGLTZUDRB-UHFFFAOYSA-N 0 0 499.476 3.281 50 5 JGBARN O=[N+]([O-])c1ccc(Sc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c2nonc21 ZINC000009295416 194671294 /nfs/dbraw/zinc/67/12/94/194671294.db2.gz RZXIWAIICOIFEL-UHFFFAOYSA-N 0 0 452.456 3.047 50 5 JGBARN O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc2c(c1)OCCO2 ZINC000009600092 194801373 /nfs/dbraw/zinc/80/13/73/194801373.db2.gz KSMHNGGWNMRZMQ-UHFFFAOYSA-N 0 0 473.492 3.201 50 5 JGBARN CCN(CC(=O)Nc1cccc(OC)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000009641310 194845867 /nfs/dbraw/zinc/84/58/67/194845867.db2.gz WKAQUCAKUBDHHB-UHFFFAOYSA-N 0 0 461.418 3.362 50 5 JGBARN COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009660079 194855282 /nfs/dbraw/zinc/85/52/82/194855282.db2.gz SKYOCXCAFAFNTH-UHFFFAOYSA-N 0 0 478.490 3.473 50 5 JGBARN Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c([N+](=O)[O-])n1 ZINC000009662792 194859530 /nfs/dbraw/zinc/85/95/30/194859530.db2.gz MOHPGEAGQZTSAI-UHFFFAOYSA-N 0 0 468.919 3.144 50 5 JGBARN Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009707943 194903537 /nfs/dbraw/zinc/90/35/37/194903537.db2.gz NQIIUIRLLHMPMB-UHFFFAOYSA-N 0 0 476.580 3.272 50 5 JGBARN O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCCNc1ccc([N+](=O)[O-])cc1 ZINC000009890376 195015273 /nfs/dbraw/zinc/01/52/73/195015273.db2.gz IGSVBMXOHYPDMI-UHFFFAOYSA-N 0 0 494.879 3.164 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000009964028 195041068 /nfs/dbraw/zinc/04/10/68/195041068.db2.gz TWVXCPXFVRBGFR-RUZDIDTESA-N 0 0 474.473 3.232 50 5 JGBARN Cc1ccc([C@@H](NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C2CC2)cc1 ZINC000009936840 195028085 /nfs/dbraw/zinc/02/80/85/195028085.db2.gz XPTGUJMISHDSJJ-OAQYLSRUSA-N 0 0 458.540 3.070 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)c([N+](=O)[O-])c1 ZINC000012644359 195073069 /nfs/dbraw/zinc/07/30/69/195073069.db2.gz HPOQNDOJHWAKOU-GOSISDBHSA-N 0 0 493.582 3.484 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000012633912 195065937 /nfs/dbraw/zinc/06/59/37/195065937.db2.gz CHCPVQVHMVLVBF-UHFFFAOYSA-N 0 0 490.582 3.489 50 5 JGBARN O=C(Nc1ccccc1I)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012855532 195157350 /nfs/dbraw/zinc/15/73/50/195157350.db2.gz WFLFXKACTDFJSX-UHFFFAOYSA-N 0 0 453.236 3.288 50 5 JGBARN COc1ccccc1NC(=O)Cc1nc(O)c(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])s1 ZINC000012905469 195179540 /nfs/dbraw/zinc/17/95/40/195179540.db2.gz DNXPBOOEEAKXCH-KRWDZBQOSA-N 0 0 456.480 3.310 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O ZINC000020754127 195215551 /nfs/dbraw/zinc/21/55/51/195215551.db2.gz XZJHNGRMIHTQIC-QFIPXVFZSA-N 0 0 491.525 3.488 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000020754123 195215576 /nfs/dbraw/zinc/21/55/76/195215576.db2.gz XZRRTSVRWQHNER-HSZRJFAPSA-N 0 0 491.525 3.488 50 5 JGBARN C[C@@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020789168 195225431 /nfs/dbraw/zinc/22/54/31/195225431.db2.gz SWFJEXSAFYRREB-SNVBAGLBSA-N 0 0 484.690 3.311 50 5 JGBARN Cc1c(NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cccc1[N+](=O)[O-] ZINC000020795142 195225877 /nfs/dbraw/zinc/22/58/77/195225877.db2.gz FLSOMDJDIYPUBW-UHFFFAOYSA-N 0 0 479.459 3.117 50 5 JGBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCCN1CCOCC1 ZINC000020900099 195241332 /nfs/dbraw/zinc/24/13/32/195241332.db2.gz MJBMPOMPBUWBMX-NRFANRHFSA-N 0 0 467.453 3.108 50 5 JGBARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccc([N+](=O)[O-])cc2)OCC3(C)C)c(=O)n(C)c1=O ZINC000020890469 195236951 /nfs/dbraw/zinc/23/69/51/195236951.db2.gz MKUUVVSGMHISSI-QFIPXVFZSA-N 0 0 460.490 3.469 50 5 JGBARN C[C@@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000021458585 195301978 /nfs/dbraw/zinc/30/19/78/195301978.db2.gz VYOWPEHYUMXRIX-SNVBAGLBSA-N 0 0 471.800 3.150 50 5 JGBARN Cc1c(C(=O)N2CCCC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203593 129987284 /nfs/dbraw/zinc/98/72/84/129987284.db2.gz CEUAQDBDFVXINT-UHFFFAOYSA-N 0 0 491.570 3.493 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)c(=O)n1CC1CC1 ZINC000096280789 130026320 /nfs/dbraw/zinc/02/63/20/130026320.db2.gz AOCNZEDXHVDMDV-UHFFFAOYSA-N 0 0 451.870 3.369 50 5 JGBARN Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(C2CC[NH+](Cc3ccc([O-])c([N+](=O)[O-])c3)CC2)n1 ZINC000096281698 130028544 /nfs/dbraw/zinc/02/85/44/130028544.db2.gz CPDTVVDMXMDVTQ-IBGZPJMESA-N 0 0 454.527 3.292 50 5 JGBARN COCCNC(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CCOC)cc1 ZINC000096289975 130038005 /nfs/dbraw/zinc/03/80/05/130038005.db2.gz KRJLWTVNLOHBBC-UHFFFAOYSA-N 0 0 471.539 3.168 50 5 JGBARN COCCn1c(SCc2ccc(C(=O)N3CCOCC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096290047 130038732 /nfs/dbraw/zinc/03/87/32/130038732.db2.gz SEKCVNDLNMELBS-UHFFFAOYSA-N 0 0 483.550 3.264 50 5 JGBARN Cc1ccc(F)c([C@@H](CC(=O)NCCN2CCOCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC000096292533 130045548 /nfs/dbraw/zinc/04/55/48/130045548.db2.gz QNPSIQXRVMXZBN-GOSISDBHSA-N 0 0 454.502 3.494 50 5 JGBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1 ZINC000096317133 130060407 /nfs/dbraw/zinc/06/04/07/130060407.db2.gz YGNXJYCMWLQQSM-YLJYHZDGSA-N 0 0 467.570 3.483 50 5 JGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103640292 130650880 /nfs/dbraw/zinc/65/08/80/130650880.db2.gz CXORZIXYLGMBKX-IFXJQAMLSA-N 0 0 450.875 3.378 50 5 JGBARN CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC ZINC000013543441 517553620 /nfs/dbraw/zinc/55/36/20/517553620.db2.gz DVZARZBAWHITHR-GOSISDBHSA-O 0 0 454.521 3.442 50 5 in-vitro JGBARN CC(C)(CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002750917 519236860 /nfs/dbraw/zinc/23/68/60/519236860.db2.gz LRWMFUMCTJUHDD-WGDLNXRISA-N 0 0 452.467 3.488 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)OCC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000069350834 519798436 /nfs/dbraw/zinc/79/84/36/519798436.db2.gz LUFLRRZGDQGCTC-HXUWFJFHSA-N 0 0 458.490 3.343 50 5 JGBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002436719 519901588 /nfs/dbraw/zinc/90/15/88/519901588.db2.gz OWUMEBLLIJKEKR-UHFFFAOYSA-N 0 0 457.490 3.497 50 5 JGBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2C ZINC000020442452 520545757 /nfs/dbraw/zinc/54/57/57/520545757.db2.gz AYRAGLARFZVYOI-GOSISDBHSA-N 0 0 452.514 3.109 50 5 JGBARN CCOC(=O)C1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)CC1 ZINC000016286205 520573432 /nfs/dbraw/zinc/57/34/32/520573432.db2.gz IJGHZYRWXXWNIU-UHFFFAOYSA-N 0 0 472.473 3.200 50 5 JGBARN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C ZINC000012413657 521390456 /nfs/dbraw/zinc/39/04/56/521390456.db2.gz JSGMOOGTVGQODE-UHFFFAOYSA-N 0 0 473.305 3.250 50 5 JGBARN COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000048343769 521915355 /nfs/dbraw/zinc/91/53/55/521915355.db2.gz BCEZFUXPJIJJTC-UHFFFAOYSA-N 0 0 464.434 3.405 50 5 JGBARN COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002907332 522271260 /nfs/dbraw/zinc/27/12/60/522271260.db2.gz MANSCOAOAJYIKP-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN COc1cc(CCNC(=O)c2sccc2NC(=O)c2ccncc2)c([N+](=O)[O-])cc1OC ZINC000036395856 522334812 /nfs/dbraw/zinc/33/48/12/522334812.db2.gz XPYBXFUJJKMGHQ-UHFFFAOYSA-N 0 0 456.480 3.293 50 5 JGBARN COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000016391953 523722841 /nfs/dbraw/zinc/72/28/41/523722841.db2.gz PXILFVOIAIMZOO-AWEZNQCLSA-N 0 0 484.538 3.262 50 5 JGBARN C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000014943768 523930829 /nfs/dbraw/zinc/93/08/29/523930829.db2.gz COZVZLVOMBYYJR-AVRDEDQJSA-N 0 0 469.885 3.034 50 5 JGBARN COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000025054068 524218074 /nfs/dbraw/zinc/21/80/74/524218074.db2.gz UBUBCGQTNAWONS-QWHCGFSZSA-N 0 0 461.858 3.180 50 5 JGBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(CO)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000008660867 524398013 /nfs/dbraw/zinc/39/80/13/524398013.db2.gz XPXNMERTJSXRAU-VUUXHMSQSA-N 0 0 456.454 3.147 50 5 JGBARN COc1ccc(OC)c(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc(N)c2[N+](=O)[O-])c1 ZINC000041154183 524872884 /nfs/dbraw/zinc/87/28/84/524872884.db2.gz PHVXJWLRAZDIAX-UHFFFAOYSA-N 0 0 481.513 3.063 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000016448581 525526769 /nfs/dbraw/zinc/52/67/69/525526769.db2.gz WFSNXMZAYJSJOS-QMMMGPOBSA-N 0 0 456.322 3.101 50 5 JGBARN C[C@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000016047138 525883014 /nfs/dbraw/zinc/88/30/14/525883014.db2.gz GTRBOEXPURECSW-HNNXBMFYSA-N 0 0 466.450 3.418 50 5 JGBARN O=C(NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12)c1ccc(Cl)cc1Cl ZINC000012374510 526567461 /nfs/dbraw/zinc/56/74/61/526567461.db2.gz KGKISOOXXVBSEF-QSNWEANLSA-N 0 0 488.283 3.145 50 5 JGBARN O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000014667535 526675590 /nfs/dbraw/zinc/67/55/90/526675590.db2.gz IZQUEHMTEOBNKA-SFHVURJKSA-N 0 0 456.930 3.449 50 5 JGBARN O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002773327 526719130 /nfs/dbraw/zinc/71/91/30/526719130.db2.gz CNHCULQMHDHJPO-UHFFFAOYSA-N 0 0 460.398 3.409 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000018175894 526778993 /nfs/dbraw/zinc/77/89/93/526778993.db2.gz VJSXAFRWPGYHOJ-CWBXHPNXSA-N 0 0 466.453 3.345 50 5 JGBARN Cc1onc(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022743591 526855904 /nfs/dbraw/zinc/85/59/04/526855904.db2.gz UEQKJWLNKVEAPE-UHFFFAOYSA-N 0 0 486.286 3.396 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000008832599 526968718 /nfs/dbraw/zinc/96/87/18/526968718.db2.gz NVOYGYDZFZNVQB-UHFFFAOYSA-N 0 0 450.451 3.168 50 5 JGBARN O=C1[C@@H]2[C@@H](C(=O)N1CCOCc1ccccc1)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 ZINC000002999793 527111052 /nfs/dbraw/zinc/11/10/52/527111052.db2.gz SECDWXCFWWPJOH-ZCOIRKDISA-N 0 0 454.482 3.484 50 5 JGBARN O=[N+]([O-])c1ccccc1NCCNc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000023956798 527403113 /nfs/dbraw/zinc/40/31/13/527403113.db2.gz OOEJYKOSMKMVJE-UHFFFAOYSA-N 0 0 454.556 3.444 50 5 JGBARN O=C(Cn1nc2n(c1=O)CCCCC2)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000024972408 527422161 /nfs/dbraw/zinc/42/21/61/527422161.db2.gz VCHURLUTLRGFME-OAQYLSRUSA-N 0 0 499.911 3.256 50 5 JGBARN O=C(N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2 ZINC000016399492 527441134 /nfs/dbraw/zinc/44/11/34/527441134.db2.gz FTXHMGOAGUIESH-UHFFFAOYSA-N 0 0 472.561 3.436 50 5 JGBARN O=C(NC(=S)Nc1ccc(I)cn1)c1cc([N+](=O)[O-])ccc1Cl ZINC000009009591 527459330 /nfs/dbraw/zinc/45/93/30/527459330.db2.gz RXGYLQBTOXRPOA-UHFFFAOYSA-N 0 0 462.656 3.375 50 5 JGBARN O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000002913099 527534917 /nfs/dbraw/zinc/53/49/17/527534917.db2.gz OTXVHXOGKGHPJB-UHFFFAOYSA-N 0 0 452.901 3.368 50 5 JGBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1csc(CC(=O)NCc2ccccc2)n1 ZINC000022526467 527603361 /nfs/dbraw/zinc/60/33/61/527603361.db2.gz RNDWPBNUDHJHES-VOTSOKGWSA-N 0 0 481.486 3.396 50 5 JGBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccnc1 ZINC000102920149 535140425 /nfs/dbraw/zinc/14/04/25/535140425.db2.gz NHWHZWILEKMDEQ-XAYXJRQQSA-N 0 0 459.506 3.071 50 5 JGBARN COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000000870059 553808485 /nfs/dbraw/zinc/80/84/85/553808485.db2.gz SGSXNMLCCOQWEF-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000001178450 553927396 /nfs/dbraw/zinc/92/73/96/553927396.db2.gz YKDWBVVSGBXPAH-OAQYLSRUSA-N 0 0 458.426 3.228 50 5 JGBARN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002294869 554137091 /nfs/dbraw/zinc/13/70/91/554137091.db2.gz HONLXSMYSFFYGC-QFIPXVFZSA-N 0 0 462.458 3.371 50 5 JGBARN COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002294870 554137205 /nfs/dbraw/zinc/13/72/05/554137205.db2.gz HONLXSMYSFFYGC-JOCHJYFZSA-N 0 0 462.458 3.371 50 5 JGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000002462847 554223852 /nfs/dbraw/zinc/22/38/52/554223852.db2.gz BHIMLGSBCGNBBO-RTWAWAEBSA-N 0 0 461.405 3.495 50 5 JGBARN O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002637923 554258355 /nfs/dbraw/zinc/25/83/55/554258355.db2.gz FDLRIZIITMOZDQ-UHFFFAOYSA-N 0 0 458.408 3.187 50 5 JGBARN CCOC(=O)CSc1nnc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1 ZINC000002724070 554310118 /nfs/dbraw/zinc/31/01/18/554310118.db2.gz QNALCMTXHQWGDT-UHFFFAOYSA-N 0 0 473.486 3.208 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl ZINC000002883243 554404986 /nfs/dbraw/zinc/40/49/86/554404986.db2.gz WCWNFMCYBFDVPL-UHFFFAOYSA-N 0 0 453.904 3.359 50 5 JGBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000008383891 554567011 /nfs/dbraw/zinc/56/70/11/554567011.db2.gz CYGHBZRPLYOKGS-CXUHLZMHSA-N 0 0 459.436 3.390 50 5 JGBARN COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000008398182 554573081 /nfs/dbraw/zinc/57/30/81/554573081.db2.gz IBTUWIXDBCWXDD-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008441615 554591435 /nfs/dbraw/zinc/59/14/35/554591435.db2.gz JILACHSGYUZJAZ-UHFFFAOYSA-N 0 0 499.545 3.432 50 5 JGBARN COc1cc(-c2noc(-c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008586997 554601478 /nfs/dbraw/zinc/60/14/78/554601478.db2.gz PCNCPPOVEIQYNS-UHFFFAOYSA-N 0 0 455.471 3.089 50 5 JGBARN COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000008742126 554644831 /nfs/dbraw/zinc/64/48/31/554644831.db2.gz NMSRJMKRCWRLNZ-JOCHJYFZSA-N 0 0 477.477 3.265 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)c1noc(C)c1Cn1nc(C)c([N+](=O)[O-])c1C)CCC2 ZINC000008782542 554679659 /nfs/dbraw/zinc/67/96/59/554679659.db2.gz ZPESKPPPZPCRCH-UHFFFAOYSA-N 0 0 459.484 3.342 50 5 JGBARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008824358 554711520 /nfs/dbraw/zinc/71/15/20/554711520.db2.gz OBWXCDPURBFRFE-FZKQIMNGSA-N 0 0 483.930 3.122 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccnc1Cl ZINC000008881749 554776724 /nfs/dbraw/zinc/77/67/24/554776724.db2.gz RGOVGBGGKBKMDP-MRXNPFEDSA-N 0 0 469.281 3.233 50 5 JGBARN CCOC(=O)c1cn(-c2ccc(Cl)cc2)c2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc2c1=O ZINC000008926451 554823023 /nfs/dbraw/zinc/82/30/23/554823023.db2.gz ZQKDUVIQUJPMEL-UHFFFAOYSA-N 0 0 470.913 3.481 50 5 JGBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 ZINC000009059414 554878069 /nfs/dbraw/zinc/87/80/69/554878069.db2.gz ZESXMEZEPLKNKZ-UHFFFAOYSA-N 0 0 451.504 3.375 50 5 JGBARN O=[N+]([O-])c1ccc(N=P(c2ccc3c(c2)OCCO3)(N2CCOCC2)N2CCOCC2)cc1 ZINC000009086623 554888982 /nfs/dbraw/zinc/88/89/82/554888982.db2.gz LYDLFAGGHIIFOA-UHFFFAOYSA-N 0 0 474.454 3.019 50 5 JGBARN Cc1nc2ccccn2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N1CCOCC1 ZINC000009090703 554891676 /nfs/dbraw/zinc/89/16/76/554891676.db2.gz CFDTYTFTDSIQQJ-UHFFFAOYSA-N 0 0 470.470 3.204 50 5 JGBARN CC[C@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009095874 554893988 /nfs/dbraw/zinc/89/39/88/554893988.db2.gz KKWAFADUUWXOHW-SFHVURJKSA-N 0 0 486.529 3.344 50 5 JGBARN COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000009138784 554933928 /nfs/dbraw/zinc/93/39/28/554933928.db2.gz KUUODPWNROTFQZ-UHFFFAOYSA-N 0 0 467.931 3.465 50 5 JGBARN COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)cc1OC ZINC000009240841 555016894 /nfs/dbraw/zinc/01/68/94/555016894.db2.gz WHSGCDFGPURSHV-UHFFFAOYSA-N 0 0 466.479 3.448 50 5 JGBARN COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)cc1OC ZINC000009240864 555016930 /nfs/dbraw/zinc/01/69/30/555016930.db2.gz YKHRJTJVAKXBPF-UHFFFAOYSA-N 0 0 494.533 3.168 50 5 JGBARN CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000009261382 555036416 /nfs/dbraw/zinc/03/64/16/555036416.db2.gz WJDAFBJGFNTZMD-UHFFFAOYSA-N 0 0 484.538 3.435 50 5 JGBARN COc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])c1 ZINC000009283493 555054864 /nfs/dbraw/zinc/05/48/64/555054864.db2.gz AKNCGVILUDMUAQ-UHFFFAOYSA-N 0 0 462.528 3.219 50 5 JGBARN CCCCN(C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000009283960 555056254 /nfs/dbraw/zinc/05/62/54/555056254.db2.gz BMWCDDDBMCZXOC-UHFFFAOYSA-N 0 0 486.573 3.264 50 5 JGBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4nccs4)n23)C1 ZINC000009307997 555081521 /nfs/dbraw/zinc/08/15/21/555081521.db2.gz YMQIHUCKKQVFDX-SECBINFHSA-N 0 0 456.582 3.299 50 5 JGBARN C[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3 ZINC000009319171 555094024 /nfs/dbraw/zinc/09/40/24/555094024.db2.gz GUBIPGCMLHNXNI-CYBMUJFWSA-N 0 0 458.426 3.257 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@@H](c2c[nH]c4ccccc42)OCC3)c(=O)n(C)c1=O ZINC000009348185 555114312 /nfs/dbraw/zinc/11/43/12/555114312.db2.gz FQCMPPRGHHQMNP-HSZRJFAPSA-N 0 0 471.473 3.215 50 5 JGBARN O=C(c1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009357322 555122115 /nfs/dbraw/zinc/12/21/15/555122115.db2.gz VGULNLHYUPZCCO-OAHLLOKOSA-N 0 0 453.314 3.187 50 5 JGBARN CCCC[C@H](CC)COC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009372913 555134196 /nfs/dbraw/zinc/13/41/96/555134196.db2.gz FJRZYXQWIONCRO-INIZCTEOSA-N 0 0 474.601 3.467 50 5 JGBARN O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009372955 555134218 /nfs/dbraw/zinc/13/42/18/555134218.db2.gz MGHNEKWSHIHKHH-UHFFFAOYSA-N 0 0 461.430 3.306 50 5 JGBARN CCCC[C@@H](CC)COC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009372912 555134224 /nfs/dbraw/zinc/13/42/24/555134224.db2.gz FJRZYXQWIONCRO-MRXNPFEDSA-N 0 0 474.601 3.467 50 5 JGBARN CCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])NC(=O)N[C@@H]1c1cccs1 ZINC000009377011 555138306 /nfs/dbraw/zinc/13/83/06/555138306.db2.gz MMEGENMFOORMIY-MRXNPFEDSA-N 0 0 465.871 3.338 50 5 JGBARN CCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])NC(=O)N[C@H]1c1cccs1 ZINC000009377012 555138327 /nfs/dbraw/zinc/13/83/27/555138327.db2.gz MMEGENMFOORMIY-INIZCTEOSA-N 0 0 465.871 3.338 50 5 JGBARN Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000009382008 555145713 /nfs/dbraw/zinc/14/57/13/555145713.db2.gz PJEDAZIUDPMPPZ-UHFFFAOYSA-N 0 0 464.507 3.052 50 5 JGBARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1 ZINC000009404515 555162853 /nfs/dbraw/zinc/16/28/53/555162853.db2.gz CMCGKXZECWWCBQ-UHFFFAOYSA-N 0 0 473.536 3.030 50 5 JGBARN CC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2[N+](=O)[O-])CC1 ZINC000009441396 555212124 /nfs/dbraw/zinc/21/21/24/555212124.db2.gz RNKAZJUTFPMHQU-UHFFFAOYSA-N 0 0 455.467 3.398 50 5 JGBARN COc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000009441726 555212866 /nfs/dbraw/zinc/21/28/66/555212866.db2.gz CIDLKOLGNIANQP-UHFFFAOYSA-N 0 0 496.925 3.084 50 5 JGBARN CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000009464986 555238204 /nfs/dbraw/zinc/23/82/04/555238204.db2.gz XOKWFBKBPVUMBD-UHFFFAOYSA-N 0 0 474.901 3.102 50 5 JGBARN CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000009469020 555250099 /nfs/dbraw/zinc/25/00/99/555250099.db2.gz CNLSMDOQYREDTC-UHFFFAOYSA-N 0 0 457.430 3.418 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(O[C@H](C(=O)N2CCCC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009478100 555259715 /nfs/dbraw/zinc/25/97/15/555259715.db2.gz NHZONBQIBAGWKU-NRFANRHFSA-N 0 0 461.540 3.368 50 5 JGBARN Cc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)s1 ZINC000009493499 555275700 /nfs/dbraw/zinc/27/57/00/555275700.db2.gz AYZQSMQFTHZCNM-SNVBAGLBSA-N 0 0 459.402 3.284 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)ccc2Cl)C[C@@H](C)O1 ZINC000009493820 555276820 /nfs/dbraw/zinc/27/68/20/555276820.db2.gz PSMCFCYEOMFEAO-ZIAGYGMSSA-N 0 0 468.915 3.403 50 5 JGBARN CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000009510282 555299652 /nfs/dbraw/zinc/29/96/52/555299652.db2.gz KDMCSTUQWOBUAL-KRWDZBQOSA-N 0 0 492.575 3.247 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000009539518 555331084 /nfs/dbraw/zinc/33/10/84/555331084.db2.gz JGAYTKMMOZNLEV-IAGOWNOFSA-N 0 0 489.550 3.365 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009540692 555333895 /nfs/dbraw/zinc/33/38/95/555333895.db2.gz KNZSPKLQUZEYEJ-UHFFFAOYSA-N 0 0 498.370 3.154 50 5 JGBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000009544799 555336731 /nfs/dbraw/zinc/33/67/31/555336731.db2.gz YDMBSDXJMVEWBC-UHFFFAOYSA-N 0 0 491.437 3.379 50 5 JGBARN C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3cccc([N+](=O)[O-])c3)ccc2Cl)C[C@H](C)O1 ZINC000009546024 555339967 /nfs/dbraw/zinc/33/99/67/555339967.db2.gz LQKKNDJLZJYNSY-KBPBESRZSA-N 0 0 468.915 3.403 50 5 JGBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000013147785 555347329 /nfs/dbraw/zinc/34/73/29/555347329.db2.gz QSVCPZTWCPVDMC-UHFFFAOYSA-N 0 0 474.477 3.205 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000013159100 555360241 /nfs/dbraw/zinc/36/02/41/555360241.db2.gz WOKFVVLOLKEMAE-HOTGVXAUSA-N 0 0 490.534 3.332 50 5 JGBARN O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000013323934 555375994 /nfs/dbraw/zinc/37/59/94/555375994.db2.gz QYQNAUIQVCHACA-UHFFFAOYSA-N 0 0 489.966 3.490 50 5 JGBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000009669891 555385399 /nfs/dbraw/zinc/38/53/99/555385399.db2.gz XSLOMYWAFARCAN-UHFFFAOYSA-N 0 0 466.416 3.209 50 5 JGBARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000009580681 555386543 /nfs/dbraw/zinc/38/65/43/555386543.db2.gz YGQMDKJZCSSSIM-UHFFFAOYSA-N 0 0 490.472 3.046 50 5 JGBARN O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000009587504 555399363 /nfs/dbraw/zinc/39/93/63/555399363.db2.gz VEIKAAPBDWFKMH-UHFFFAOYSA-N 0 0 494.520 3.010 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1csc(-c2ccc(F)cc2)n1 ZINC000009594104 555409875 /nfs/dbraw/zinc/40/98/75/555409875.db2.gz CPPPJISATIDXKA-UHFFFAOYSA-N 0 0 479.511 3.457 50 5 JGBARN Cc1ccc(Nc2ccc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nn2)cc1 ZINC000009716393 555449702 /nfs/dbraw/zinc/44/97/02/555449702.db2.gz ONASMKIQUAXLPS-UHFFFAOYSA-N 0 0 463.454 3.307 50 5 JGBARN CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000009720431 555451932 /nfs/dbraw/zinc/45/19/32/555451932.db2.gz YVDBPDOVKDNUGY-UHFFFAOYSA-N 0 0 495.605 3.011 50 5 JGBARN O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009630378 555457936 /nfs/dbraw/zinc/45/79/36/555457936.db2.gz HOUDQBYSNDEUOZ-AWEZNQCLSA-N 0 0 471.413 3.462 50 5 JGBARN COC(=O)c1cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc(C(=O)OC)c1 ZINC000009630998 555459264 /nfs/dbraw/zinc/45/92/64/555459264.db2.gz ISTPKJPCGYQOBG-UHFFFAOYSA-N 0 0 478.479 3.135 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000013551495 555492082 /nfs/dbraw/zinc/49/20/82/555492082.db2.gz DRNYDDWCKMAVEX-GXWFBMCDSA-N 0 0 487.512 3.232 50 5 JGBARN CCOC(=O)[C@@H]1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1 ZINC000013574131 555512787 /nfs/dbraw/zinc/51/27/87/555512787.db2.gz VZHSUCJVKPYKDT-MRXNPFEDSA-N 0 0 496.520 3.086 50 5 JGBARN COc1cccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000013574119 555512862 /nfs/dbraw/zinc/51/28/62/555512862.db2.gz VBKALRSQGHPQIQ-UHFFFAOYSA-N 0 0 472.505 3.020 50 5 JGBARN CCNc1ccc(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1[N+](=O)[O-] ZINC000009987316 555586033 /nfs/dbraw/zinc/58/60/33/555586033.db2.gz OCMUDGMVYSTPNN-UHFFFAOYSA-N 0 0 459.499 3.340 50 5 JGBARN Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3CCCN3CCOCC3)cc2)c(C)c1[N+](=O)[O-] ZINC000020028616 555604219 /nfs/dbraw/zinc/60/42/19/555604219.db2.gz HAUBFCFMKMBESL-UHFFFAOYSA-N 0 0 457.560 3.100 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013755990 555610217 /nfs/dbraw/zinc/61/02/17/555610217.db2.gz SASHCWWFWKGBAE-DLIQOCPWSA-N 0 0 475.526 3.372 50 5 JGBARN COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c([N+](=O)[O-])cc1OC ZINC000013897520 555644565 /nfs/dbraw/zinc/64/45/65/555644565.db2.gz PYYHHTZTWKBWEH-UHFFFAOYSA-N 0 0 463.512 3.285 50 5 JGBARN O=C(CCCS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010218403 555650888 /nfs/dbraw/zinc/65/08/88/555650888.db2.gz RZCPOHKVRJTZQD-UHFFFAOYSA-N 0 0 474.564 3.107 50 5 JGBARN COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000020131293 555656144 /nfs/dbraw/zinc/65/61/44/555656144.db2.gz BOURSPPWKPZKLP-UHFFFAOYSA-N 0 0 479.449 3.477 50 5 JGBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 ZINC000010256406 555663628 /nfs/dbraw/zinc/66/36/28/555663628.db2.gz ZAJMIMGRYIEBGT-KMKOMSMNSA-N 0 0 490.911 3.134 50 5 JGBARN COc1ccccc1CNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155127 555675065 /nfs/dbraw/zinc/67/50/65/555675065.db2.gz HZJYYBAZOAJPMY-UHFFFAOYSA-N 0 0 492.488 3.355 50 5 JGBARN CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020214462 555709763 /nfs/dbraw/zinc/70/97/63/555709763.db2.gz BABADHRDHYOFPU-UHFFFAOYSA-N 0 0 494.921 3.246 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000010446538 555713299 /nfs/dbraw/zinc/71/32/99/555713299.db2.gz OYAZKLIUBWLSOH-UHFFFAOYSA-N 0 0 452.467 3.160 50 5 JGBARN COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000014185998 555727195 /nfs/dbraw/zinc/72/71/95/555727195.db2.gz NVHWEQDNVUZACH-UHFFFAOYSA-N 0 0 499.545 3.432 50 5 JGBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000020235452 555728089 /nfs/dbraw/zinc/72/80/89/555728089.db2.gz AIBIRFRKTAXTCX-GOSISDBHSA-N 0 0 483.531 3.128 50 5 JGBARN Cc1csc(Sc2ccc(C(=O)O[C@H](C)C(=O)Nc3ncnc4[nH]cnc43)cc2[N+](=O)[O-])n1 ZINC000011166409 555764581 /nfs/dbraw/zinc/76/45/81/555764581.db2.gz MLHKWJZVYOXROX-SNVBAGLBSA-N 0 0 485.507 3.361 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)c2ccccc2C)CC1 ZINC000011245138 555769462 /nfs/dbraw/zinc/76/94/62/555769462.db2.gz PCRFLGICVAJVQK-INIZCTEOSA-N 0 0 469.494 3.334 50 5 JGBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)C3=O ZINC000020352238 555780385 /nfs/dbraw/zinc/78/03/85/555780385.db2.gz SQNXREXJHGJRQX-JOCHJYFZSA-N 0 0 463.490 3.277 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(C)c1 ZINC000011533366 555786121 /nfs/dbraw/zinc/78/61/21/555786121.db2.gz YVQUUOWPMIEISH-KRWDZBQOSA-N 0 0 489.550 3.183 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccc(C)c1 ZINC000011690850 555800354 /nfs/dbraw/zinc/80/03/54/555800354.db2.gz QDDHQCYARHHJGO-RMLRFSFXSA-N 0 0 488.544 3.302 50 5 JGBARN O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1 ZINC000011757758 555809070 /nfs/dbraw/zinc/80/90/70/555809070.db2.gz CPUPQIDJQGZYPD-UHFFFAOYSA-N 0 0 474.564 3.125 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000022258579 555905978 /nfs/dbraw/zinc/90/59/78/555905978.db2.gz OZIODIWMKNRWLJ-OBXYEHHASA-N 0 0 483.933 3.360 50 5 JGBARN O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000015545988 555914842 /nfs/dbraw/zinc/91/48/42/555914842.db2.gz KFUCOMMTSZWDEN-FQEVSTJZSA-N 0 0 458.902 3.467 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000015602410 555918012 /nfs/dbraw/zinc/91/80/12/555918012.db2.gz WDYNRDWSHYDSLY-KRWDZBQOSA-N 0 0 453.451 3.418 50 5 JGBARN Cc1cc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000012180321 555934650 /nfs/dbraw/zinc/93/46/50/555934650.db2.gz WZGREWJVTWDPCU-UHFFFAOYSA-N 0 0 479.942 3.210 50 5 JGBARN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000015718344 555954559 /nfs/dbraw/zinc/95/45/59/555954559.db2.gz NWXFHFBRTJMKFJ-UHFFFAOYSA-N 0 0 458.540 3.038 50 5 JGBARN COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000015722494 555957485 /nfs/dbraw/zinc/95/74/85/555957485.db2.gz RSMIKEUNSNMMCI-UHFFFAOYSA-N 0 0 477.539 3.066 50 5 JGBARN CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000012364371 555959226 /nfs/dbraw/zinc/95/92/26/555959226.db2.gz BRHJQBKANWMPLG-UHFFFAOYSA-N 0 0 468.491 3.387 50 5 JGBARN CC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000012379655 555967807 /nfs/dbraw/zinc/96/78/07/555967807.db2.gz IBKGQEDRVDLCCT-UHFFFAOYSA-N 0 0 468.491 3.387 50 5 JGBARN O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012526830 555995287 /nfs/dbraw/zinc/99/52/87/555995287.db2.gz STNQYSUGWWDOPR-UHFFFAOYSA-N 0 0 484.822 3.076 50 5 JGBARN COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)c(OC)c1 ZINC000023080720 556007053 /nfs/dbraw/zinc/00/70/53/556007053.db2.gz LTNAKUPCMCBWTO-CHWSQXEVSA-N 0 0 491.884 3.189 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)N1CCOCC1 ZINC000023107770 556008974 /nfs/dbraw/zinc/00/89/74/556008974.db2.gz NYTGLTCJNQXYIK-QHCPKHFHSA-N 0 0 462.506 3.185 50 5 JGBARN O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012537853 556011202 /nfs/dbraw/zinc/01/12/02/556011202.db2.gz BTJYRRLIMGJGMA-UHFFFAOYSA-N 0 0 452.555 3.116 50 5 JGBARN C[C@@H]1CCCN(c2ccc(C(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)cc2[N+](=O)[O-])C1 ZINC000023495260 556075596 /nfs/dbraw/zinc/07/55/96/556075596.db2.gz AXJWKYSOBBKSTF-LJQANCHMSA-N 0 0 465.554 3.228 50 5 JGBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2[N+](=O)[O-])CC1 ZINC000012590596 556086590 /nfs/dbraw/zinc/08/65/90/556086590.db2.gz UYWIMJRUGNHPDA-UHFFFAOYSA-N 0 0 466.416 3.092 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000023861391 556093277 /nfs/dbraw/zinc/09/32/77/556093277.db2.gz WMJSNQCNKHSOFG-GFCCVEGCSA-N 0 0 470.404 3.400 50 5 JGBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000015981962 556100078 /nfs/dbraw/zinc/10/00/78/556100078.db2.gz VVZYTRRKGMPVKU-UHFFFAOYSA-N 0 0 450.417 3.082 50 5 JGBARN Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016009777 556108525 /nfs/dbraw/zinc/10/85/25/556108525.db2.gz HMBXWFXTMTZORJ-YDLHNXBPSA-N 0 0 480.908 3.296 50 5 JGBARN O=C(c1cccc2c3c([nH]c21)CCCCC3)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012933793 556149602 /nfs/dbraw/zinc/14/96/02/556149602.db2.gz NWBRRUBRTUCZKQ-UHFFFAOYSA-N 0 0 482.562 3.492 50 5 JGBARN O=C(OCC[C@@H]1Oc2cc([N+](=O)[O-])ccc2NC1=O)c1ccc(I)cc1 ZINC000012957523 556161962 /nfs/dbraw/zinc/16/19/62/556161962.db2.gz ZTYQPBAIBYKVLI-AWEZNQCLSA-N 0 0 468.203 3.146 50 5 JGBARN Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cs2)cc1 ZINC000013001184 556194096 /nfs/dbraw/zinc/19/40/96/556194096.db2.gz HMZUIVPOLXFRFA-UHFFFAOYSA-N 0 0 472.548 3.173 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3c(C)oc(C)c3C)CC2)c([N+](=O)[O-])c1 ZINC000025384613 556210781 /nfs/dbraw/zinc/21/07/81/556210781.db2.gz CFYGABZGQNZZAS-UHFFFAOYSA-N 0 0 478.571 3.106 50 5 JGBARN Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000017050960 556211956 /nfs/dbraw/zinc/21/19/56/556211956.db2.gz FXVSCLNDJRFTLL-UHFFFAOYSA-N 0 0 484.563 3.154 50 5 JGBARN O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N(C1CCCCC1)C1CCCCC1 ZINC000013031942 556229936 /nfs/dbraw/zinc/22/99/36/556229936.db2.gz UUWCOLRPDYOBLN-UHFFFAOYSA-N 0 0 492.642 3.395 50 5 JGBARN C[C@H]1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2ccccc2S1 ZINC000013038654 556237391 /nfs/dbraw/zinc/23/73/91/556237391.db2.gz OWMLXKUANZZDSN-ZDUSSCGKSA-N 0 0 464.521 3.073 50 5 JGBARN Cn1nnnc1Sc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000026042905 556240250 /nfs/dbraw/zinc/24/02/50/556240250.db2.gz DHYQUPWCLFPVKF-UHFFFAOYSA-N 0 0 463.859 3.051 50 5 JGBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000017332602 556258739 /nfs/dbraw/zinc/25/87/39/556258739.db2.gz HZSBILOVACSQRI-UHFFFAOYSA-N 0 0 461.418 3.165 50 5 JGBARN CCCS(=O)(=O)c1ncc(Br)c(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)n1 ZINC000028288843 556327646 /nfs/dbraw/zinc/32/76/46/556327646.db2.gz FBKPPDHVTKZYQP-UHFFFAOYSA-N 0 0 454.262 3.048 50 5 JGBARN COc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000031493299 556397945 /nfs/dbraw/zinc/39/79/45/556397945.db2.gz NGTDWTVTLKIWHF-UHFFFAOYSA-N 0 0 484.431 3.387 50 5 JGBARN O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CC1 ZINC000032635861 556457184 /nfs/dbraw/zinc/45/71/84/556457184.db2.gz OYYVBVGFRLNTER-UHFFFAOYSA-N 0 0 462.462 3.287 50 5 JGBARN CC(C)OC(=O)C[C@H](NC(=O)C1=NN(c2ccccc2)C(=O)CC1)c1ccccc1[N+](=O)[O-] ZINC000032821044 556504474 /nfs/dbraw/zinc/50/44/74/556504474.db2.gz HDSSPDRAWBVCJW-IBGZPJMESA-N 0 0 452.467 3.277 50 5 JGBARN CC(C)OC(=O)C[C@@H](NC(=O)C1=NN(c2ccccc2)C(=O)CC1)c1ccccc1[N+](=O)[O-] ZINC000032821042 556504554 /nfs/dbraw/zinc/50/45/54/556504554.db2.gz HDSSPDRAWBVCJW-LJQANCHMSA-N 0 0 452.467 3.277 50 5 JGBARN CC1CCN(c2nnc(SC[C@H](O)COc3cccc([N+](=O)[O-])c3)n2C[C@H]2CCCO2)CC1 ZINC000032888264 556522849 /nfs/dbraw/zinc/52/28/49/556522849.db2.gz PBOMUAMRZHTUCH-UYAOXDASSA-N 0 0 477.587 3.134 50 5 JGBARN C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN([C@H](C)c2nc(-c3ccccc3)no2)CC1 ZINC000032927324 556544645 /nfs/dbraw/zinc/54/46/45/556544645.db2.gz YFCOLKNJOJURSQ-IAGOWNOFSA-N 0 0 450.499 3.351 50 5 JGBARN CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c(=O)n2CC(C)C ZINC000032957976 556571980 /nfs/dbraw/zinc/57/19/80/556571980.db2.gz GQOBVNXLRXTJRK-UHFFFAOYSA-N 0 0 476.921 3.016 50 5 JGBARN C[C@H](OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008684879 562952229 /nfs/dbraw/zinc/95/22/29/562952229.db2.gz JJSZODLNFPUMPS-JTQLQIEISA-N 0 0 480.260 3.458 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)CNc1ccc([N+](=O)[O-])cc1Cl ZINC000008687484 562953470 /nfs/dbraw/zinc/95/34/70/562953470.db2.gz XNADVEVNGQBZMU-NSHDSACASA-N 0 0 451.867 3.461 50 5 aggregator JGBARN COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000032983154 569606778 /nfs/dbraw/zinc/60/67/78/569606778.db2.gz YCVHBRGOLTZWMA-UHFFFAOYSA-N 0 0 465.510 3.110 50 5 JGBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000062595040 569612727 /nfs/dbraw/zinc/61/27/27/569612727.db2.gz JCXODJILJVFFCB-MRXNPFEDSA-N 0 0 481.456 3.160 50 5 JGBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000062679067 569614285 /nfs/dbraw/zinc/61/42/85/569614285.db2.gz XERSLMXZQJMBAA-CYBMUJFWSA-N 0 0 487.365 3.235 50 5 JGBARN COc1ccc([C@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)cc1 ZINC000064787592 569627984 /nfs/dbraw/zinc/62/79/84/569627984.db2.gz JQTCOTNVHBPTMM-HSZRJFAPSA-N 0 0 476.489 3.051 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)c(=O)n1C[C@@H]1CCCO1 ZINC000034694219 569647184 /nfs/dbraw/zinc/64/71/84/569647184.db2.gz BZFKDRXXFRNOMA-IBGZPJMESA-N 0 0 481.896 3.138 50 5 JGBARN COCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H](C)C3)n12 ZINC000034700266 569648801 /nfs/dbraw/zinc/64/88/01/569648801.db2.gz WNELYRQAZFQDFV-AWEZNQCLSA-N 0 0 495.927 3.336 50 5 JGBARN Cc1ccc(C(=O)N2CCc3nc(N4CCCCC4)nc(N4CCCC4)c3C2)cc1[N+](=O)[O-] ZINC000034756461 569656478 /nfs/dbraw/zinc/65/64/78/569656478.db2.gz HLDVAIGTDAMVOX-UHFFFAOYSA-N 0 0 450.543 3.482 50 5 JGBARN O=C(NC1CCCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(CCO)Cc1ccccc1 ZINC000035318113 569680681 /nfs/dbraw/zinc/68/06/81/569680681.db2.gz QZIRCPFEEBVBDI-QHCPKHFHSA-N 0 0 455.511 3.308 50 5 JGBARN CC(=O)N1CCN(c2ccc(C(=O)NC[C@@H](c3cccc(Cl)c3)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000071892160 569699165 /nfs/dbraw/zinc/69/91/65/569699165.db2.gz BOLPGMMVXVLHNE-DEOSSOPVSA-N 0 0 499.999 3.484 50 5 JGBARN CC(C)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000089893415 569720311 /nfs/dbraw/zinc/72/03/11/569720311.db2.gz IAZKRMIUYFUUDP-QGZVFWFLSA-N 0 0 460.556 3.052 50 5 JGBARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035894638 569723039 /nfs/dbraw/zinc/72/30/39/569723039.db2.gz IRCBMAKOUYVFCF-IFMALSPDSA-N 0 0 458.946 3.268 50 5 JGBARN O=C(CNC(=O)C1CCCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947378 569734393 /nfs/dbraw/zinc/73/43/93/569734393.db2.gz FHMDTKLQMQKTPG-NRFANRHFSA-N 0 0 465.466 3.487 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)NC(C)C ZINC000035960615 569736465 /nfs/dbraw/zinc/73/64/65/569736465.db2.gz SMAMWYBLUITYCP-QHCPKHFHSA-N 0 0 497.552 3.348 50 5 JGBARN O=C(Nc1ccc2c(c1)OCO2)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311953 569759955 /nfs/dbraw/zinc/75/99/55/569759955.db2.gz PSEDYYCUXPAQIF-HSZRJFAPSA-N 0 0 480.521 3.279 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100811385 569770600 /nfs/dbraw/zinc/77/06/00/569770600.db2.gz LWBYOZUMJGWMHS-GOSISDBHSA-N 0 0 459.550 3.355 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1 ZINC000100809894 569770605 /nfs/dbraw/zinc/77/06/05/569770605.db2.gz JDVUJVYSVMTVON-PKOBYXMFSA-N 0 0 457.534 3.107 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccncc1 ZINC000100823317 569771703 /nfs/dbraw/zinc/77/17/03/569771703.db2.gz KPMMQWJIZYZILI-BYNJWEBRSA-N 0 0 471.517 3.467 50 5 JGBARN COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1 ZINC000036383381 569773894 /nfs/dbraw/zinc/77/38/94/569773894.db2.gz NCNXNJBTJBYDRE-UHFFFAOYSA-N 0 0 462.300 3.149 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3cccnc3)c2=N)cc1C ZINC000100940503 569776950 /nfs/dbraw/zinc/77/69/50/569776950.db2.gz QODIGCNTGNYETQ-UHFFFAOYSA-N 0 0 485.569 3.330 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCCOC(C)C)c(=O)n2c1 ZINC000101093740 569782268 /nfs/dbraw/zinc/78/22/68/569782268.db2.gz JSNOFNKLSOEROB-UHFFFAOYSA-N 0 0 473.577 3.225 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3CCCOC(C)C)c(=O)n2c1 ZINC000101097494 569782406 /nfs/dbraw/zinc/78/24/06/569782406.db2.gz LSDBLTCUSBTEDF-UHFFFAOYSA-N 0 0 451.571 3.315 50 5 JGBARN CCCCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1ccccn1c2=O ZINC000101127977 569783887 /nfs/dbraw/zinc/78/38/87/569783887.db2.gz NDQQJWPDPDXEDI-UHFFFAOYSA-N 0 0 459.550 3.300 50 5 JGBARN COCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1c(C)cccn1c2=O ZINC000101139735 569784252 /nfs/dbraw/zinc/78/42/52/569784252.db2.gz LOPMDGCZOMWOER-UHFFFAOYSA-N 0 0 465.941 3.057 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1ccc(F)c(F)c1 ZINC000101177203 569786196 /nfs/dbraw/zinc/78/61/96/569786196.db2.gz JDBLUFZTWGOWCA-SGWCAAJKSA-N 0 0 466.444 3.426 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccccc3)c2=N)cc1 ZINC000101246238 569788035 /nfs/dbraw/zinc/78/80/35/569788035.db2.gz ONOBGCRJJDUCCC-UHFFFAOYSA-N 0 0 493.567 3.466 50 5 JGBARN O=C(NC1CCN(c2ccccc2C(=O)NCc2cccnc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000037524723 569793340 /nfs/dbraw/zinc/79/33/40/569793340.db2.gz WOXGUICVHVSOND-UHFFFAOYSA-N 0 0 459.506 3.319 50 5 JGBARN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2c(ccc3ccccc32)oc1=O ZINC000038711075 569806317 /nfs/dbraw/zinc/80/63/17/569806317.db2.gz ZGAMIVNWLRLULR-UHFFFAOYSA-N 0 0 464.499 3.219 50 5 JGBARN O=C(Nc1ccccn1)[C@@H]1CCCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000040149357 569819048 /nfs/dbraw/zinc/81/90/48/569819048.db2.gz RUDDWZPRRHQYNB-GFCCVEGCSA-N 0 0 458.418 3.138 50 5 JGBARN C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000040149604 569819196 /nfs/dbraw/zinc/81/91/96/569819196.db2.gz UGXBZOMFBWODLP-KGLIPLIRSA-N 0 0 476.331 3.430 50 5 JGBARN COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102747171 569820094 /nfs/dbraw/zinc/82/00/94/569820094.db2.gz XMDVLFFDKBGNNZ-HXUWFJFHSA-N 0 0 474.539 3.274 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102747545 569820299 /nfs/dbraw/zinc/82/02/99/569820299.db2.gz RKPMRCGDWNUIBT-QFIPXVFZSA-N 0 0 493.545 3.487 50 5 JGBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000102748143 569820449 /nfs/dbraw/zinc/82/04/49/569820449.db2.gz HZOKNNUDXLLVKD-YPAWHYETSA-N 0 0 479.420 3.499 50 5 JGBARN C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000040159913 569822548 /nfs/dbraw/zinc/82/25/48/569822548.db2.gz PJGYPGDVSYUZMI-SCUMNGBJSA-N 0 0 477.583 3.232 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2c(s1)CN(C)CC2 ZINC000040160331 569822588 /nfs/dbraw/zinc/82/25/88/569822588.db2.gz APZFTRAPIZNPRZ-MRXNPFEDSA-N 0 0 451.936 3.086 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccncc3)[C@@H]2C1 ZINC000104916058 569846880 /nfs/dbraw/zinc/84/68/80/569846880.db2.gz FGRSXPDLGHXXPK-QPPBQGQZSA-N 0 0 473.533 3.182 50 5 JGBARN C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000109041967 569860434 /nfs/dbraw/zinc/86/04/34/569860434.db2.gz UGXBZOMFBWODLP-ZIAGYGMSSA-N 0 0 476.331 3.430 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000136529323 569864660 /nfs/dbraw/zinc/86/46/60/569864660.db2.gz TVQXIVJSTFMHRN-AFXVXQJMSA-N 0 0 484.443 3.495 50 5 JGBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137836341 569865373 /nfs/dbraw/zinc/86/53/73/569865373.db2.gz HTIGCRRTALNJER-PCCBWWKXSA-N 0 0 476.401 3.260 50 5 JGBARN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169681867 569870885 /nfs/dbraw/zinc/87/08/85/569870885.db2.gz IRCBMAKOUYVFCF-UNMCSNQZSA-N 0 0 458.946 3.268 50 5 JGBARN O=C(NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl ZINC000169683675 569871166 /nfs/dbraw/zinc/87/11/66/569871166.db2.gz KGKISOOXXVBSEF-WYADAEROSA-N 0 0 488.283 3.145 50 5 JGBARN COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000230027337 570043737 /nfs/dbraw/zinc/04/37/37/570043737.db2.gz BXGRRDAMTIFNNK-BHDDXSALSA-N 0 0 473.441 3.433 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000230029383 570043744 /nfs/dbraw/zinc/04/37/44/570043744.db2.gz IEMYXSMWOYTNJU-MANSERQUSA-N 0 0 485.283 3.499 50 5 JGBARN CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@H]2C1 ZINC000245326862 570064943 /nfs/dbraw/zinc/06/49/43/570064943.db2.gz MNBNVJSJKUHPGM-DNVCBOLYSA-N 0 0 472.494 3.046 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1/C=C\c1ccccc1 ZINC000252629730 570089185 /nfs/dbraw/zinc/08/91/85/570089185.db2.gz UMMSOLPPKNWVPA-GZNHTSTPSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1ccc(Cl)cc1 ZINC000252666515 570091011 /nfs/dbraw/zinc/09/10/11/570091011.db2.gz BSNSKLXPLZAVPQ-UHFFFAOYSA-N 0 0 494.935 3.175 50 5 JGBARN COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000870061 193935791 /nfs/dbraw/zinc/93/57/91/193935791.db2.gz MSBNGXQZVLMJFC-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000001110033 194026885 /nfs/dbraw/zinc/02/68/85/194026885.db2.gz ARLXWFDPHDPOQH-UHFFFAOYSA-N 0 0 450.451 3.168 50 5 JGBARN COc1ccc(C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000001079479 194020001 /nfs/dbraw/zinc/02/00/01/194020001.db2.gz FVCASHXUTVDKJD-UHFFFAOYSA-N 0 0 459.414 3.140 50 5 JGBARN COc1ccc(C(=O)[C@@H](OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1 ZINC000001163240 194056193 /nfs/dbraw/zinc/05/61/93/194056193.db2.gz OOEWCINYRCWBQB-QHCPKHFHSA-N 0 0 474.425 3.367 50 5 JGBARN COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1[N+](=O)[O-] ZINC000001312591 194083539 /nfs/dbraw/zinc/08/35/39/194083539.db2.gz UXCIGNQNSYISFV-UHFFFAOYSA-N 0 0 450.451 3.411 50 5 JGBARN O=C1C(=O)N(OCc2ccc([N+](=O)[O-])cc2)[C@@H]2CCCC[C@H]2N1OCc1ccc([N+](=O)[O-])cc1 ZINC000001762933 194135085 /nfs/dbraw/zinc/13/50/85/194135085.db2.gz MYSNTEKOKCVEEQ-WOJBJXKFSA-N 0 0 470.438 3.048 50 5 JGBARN COc1cc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC ZINC000001799319 194142463 /nfs/dbraw/zinc/14/24/63/194142463.db2.gz AWVWBICMYWVSPP-UHFFFAOYSA-N 0 0 479.492 3.162 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001834054 194148442 /nfs/dbraw/zinc/14/84/42/194148442.db2.gz FWMOHJNSERLROP-JCAJYURWSA-N 0 0 463.515 3.015 50 5 JGBARN CCOCCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000001884334 194152239 /nfs/dbraw/zinc/15/22/39/194152239.db2.gz HKVIUPIQSODDBZ-XUZZJYLKSA-N 0 0 462.506 3.188 50 5 biogenic JGBARN COC(=O)c1c2c(sc1NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C[C@@H](C)CC2 ZINC000002747221 194165420 /nfs/dbraw/zinc/16/54/20/194165420.db2.gz DTJQGUOTHJOFAO-QMMMGPOBSA-N 0 0 457.306 3.165 50 5 JGBARN COc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])s2)cc1OC ZINC000002842209 194166338 /nfs/dbraw/zinc/16/63/38/194166338.db2.gz QHGBOEOKDFRLLC-UHFFFAOYSA-N 0 0 460.468 3.324 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000002918903 194169199 /nfs/dbraw/zinc/16/91/99/194169199.db2.gz CYUVWXDTIBAATP-WLJFKGHSSA-N 0 0 493.541 3.024 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c2c1C ZINC000002922394 194169705 /nfs/dbraw/zinc/16/97/05/194169705.db2.gz XZDRWFGIVJETQM-CYBMUJFWSA-N 0 0 499.549 3.337 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1cccc(Br)c1 ZINC000003009124 194203107 /nfs/dbraw/zinc/20/31/07/194203107.db2.gz ZJDOZAHMDJDNJI-UHFFFAOYSA-N 0 0 477.296 3.224 50 5 JGBARN O=C(NN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)c1ccc(Br)cc1 ZINC000003067194 194223829 /nfs/dbraw/zinc/22/38/29/194223829.db2.gz BJUVXDNTWTYBSR-UHFFFAOYSA-N 0 0 485.206 3.360 50 5 JGBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000003142717 194231471 /nfs/dbraw/zinc/23/14/71/194231471.db2.gz GSGAVDXWILPBTF-UHFFFAOYSA-N 0 0 486.396 3.095 50 5 JGBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(SC(F)F)cc1 ZINC000003285805 194264518 /nfs/dbraw/zinc/26/45/18/194264518.db2.gz YZBGJJUREQONJH-UHFFFAOYSA-N 0 0 479.417 3.078 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000003325126 194282578 /nfs/dbraw/zinc/28/25/78/194282578.db2.gz CXWAXIMQSMBSDR-UHFFFAOYSA-N 0 0 483.293 3.372 50 5 JGBARN COc1cc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])cc1OC ZINC000003362630 194301301 /nfs/dbraw/zinc/30/13/01/194301301.db2.gz VKOUEXLWLDHSCM-UHFFFAOYSA-N 0 0 450.272 3.103 50 5 JGBARN COc1ccc(OC)c(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000003431171 194322166 /nfs/dbraw/zinc/32/21/66/194322166.db2.gz HAUQKYVQNWWDQZ-UHFFFAOYSA-N 0 0 456.480 3.494 50 5 JGBARN Cc1cc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000003443877 194326307 /nfs/dbraw/zinc/32/63/07/194326307.db2.gz STECPTKCKJFFRK-UHFFFAOYSA-N 0 0 462.510 3.496 50 5 JGBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2s1)N1CCOCC1 ZINC000003664908 194356308 /nfs/dbraw/zinc/35/63/08/194356308.db2.gz KNWACSMJIUEAOV-UHFFFAOYSA-N 0 0 458.521 3.408 50 5 JGBARN COc1ccccc1N1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000004003973 194368693 /nfs/dbraw/zinc/36/86/93/194368693.db2.gz JMDNGNILBIJMAJ-UHFFFAOYSA-N 0 0 491.548 3.485 50 5 JGBARN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC000004109514 194378862 /nfs/dbraw/zinc/37/88/62/194378862.db2.gz PHBNBWPDZNSSGW-UHFFFAOYSA-N 0 0 469.567 3.479 50 5 JGBARN CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000006600502 194432929 /nfs/dbraw/zinc/43/29/29/194432929.db2.gz GWKPPSJTEQRNQM-UHFFFAOYSA-N 0 0 461.452 3.129 50 5 JGBARN O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)c1ccc(Br)s1 ZINC000009284509 194660386 /nfs/dbraw/zinc/66/03/86/194660386.db2.gz GPFUQOYOCDJEKY-UHFFFAOYSA-N 0 0 461.677 3.228 50 5 JGBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1 ZINC000009373020 194720560 /nfs/dbraw/zinc/72/05/60/194720560.db2.gz USRZSKGLCKEYSR-HZPDHXFCSA-N 0 0 460.508 3.301 50 5 JGBARN COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009637238 194840367 /nfs/dbraw/zinc/84/03/67/194840367.db2.gz NNNCAZKQLDYNTB-OAQYLSRUSA-N 0 0 464.482 3.047 50 5 JGBARN COc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000009641100 194845479 /nfs/dbraw/zinc/84/54/79/194845479.db2.gz APGPIXVMHNNIKJ-UHFFFAOYSA-N 0 0 456.480 3.494 50 5 JGBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NCCCN1CCCC1=O ZINC000009860241 195000623 /nfs/dbraw/zinc/00/06/23/195000623.db2.gz MBQUURWTDYOFNF-UHFFFAOYSA-N 0 0 496.575 3.044 50 5 JGBARN COCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009912388 195022037 /nfs/dbraw/zinc/02/20/37/195022037.db2.gz UIBJSEMVAOMPAA-UHFFFAOYSA-N 0 0 466.878 3.474 50 5 JGBARN COc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1 ZINC000009956418 195036590 /nfs/dbraw/zinc/03/65/90/195036590.db2.gz GGQWIEWMPZGEKD-UHFFFAOYSA-N 0 0 456.480 3.494 50 5 JGBARN Cc1ccc([C@H](NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C2CC2)cc1 ZINC000009936836 195028099 /nfs/dbraw/zinc/02/80/99/195028099.db2.gz XPTGUJMISHDSJJ-NRFANRHFSA-N 0 0 458.540 3.070 50 5 JGBARN COc1ccc(C(=O)NCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-] ZINC000012776122 195120911 /nfs/dbraw/zinc/12/09/11/195120911.db2.gz SXSCBYQXYGKJHN-UHFFFAOYSA-N 0 0 454.508 3.349 50 5 JGBARN COc1ccc(OC)c(C(=O)COC(=O)[C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1 ZINC000012782433 195125230 /nfs/dbraw/zinc/12/52/30/195125230.db2.gz IMHZDPKRLRIJKG-HXUWFJFHSA-N 0 0 478.885 3.446 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2n[nH]cc2c(=O)n1-c1ccc(Cl)cc1 ZINC000020663357 195197088 /nfs/dbraw/zinc/19/70/88/195197088.db2.gz DCSRSNSIIIQHPR-UHFFFAOYSA-N 0 0 486.897 3.410 50 5 JGBARN O=C(NCCc1ccccc1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000020663876 195197143 /nfs/dbraw/zinc/19/71/43/195197143.db2.gz NRCVDWZUSXGTEO-CTNGQTDRSA-N 0 0 458.518 3.353 50 5 JGBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccc(F)cc1 ZINC000020851298 195231181 /nfs/dbraw/zinc/23/11/81/195231181.db2.gz NBWXIRYVRPJYSX-UHFFFAOYSA-N 0 0 490.491 3.355 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@H](/C=C/c2ccccc2)OCC3)c(=O)n(C)c1=O ZINC000020890416 195236920 /nfs/dbraw/zinc/23/69/20/195236920.db2.gz JNFLPLICECYKHX-CVTTXWKISA-N 0 0 458.474 3.399 50 5 JGBARN CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)O2)cc1OC(C)=O ZINC000021091602 195274814 /nfs/dbraw/zinc/27/48/14/195274814.db2.gz QZCZPSMCGPHKRM-FQEVSTJZSA-N 0 0 461.814 3.338 50 5 JGBARN Cc1cc(=O)c(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)nn1-c1ccccc1[N+](=O)[O-] ZINC000021898027 195328846 /nfs/dbraw/zinc/32/88/46/195328846.db2.gz ICNWWQPLQOCQMU-UHFFFAOYSA-N 0 0 476.276 3.124 50 5 JGBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096278823 130021389 /nfs/dbraw/zinc/02/13/89/130021389.db2.gz IHFIIBORLKAVGB-UHFFFAOYSA-N 0 0 485.522 3.430 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000004508986 520484801 /nfs/dbraw/zinc/48/48/01/520484801.db2.gz QJYVCACTPRKAJX-VOMPUTFMSA-N 0 0 483.933 3.360 50 5 JGBARN CC1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](c4nnc5ccccn54)C3)c([N+](=O)[O-])c2)CC1 ZINC000018175105 521030300 /nfs/dbraw/zinc/03/03/00/521030300.db2.gz FJRCAIVGKVRSQB-GOSISDBHSA-N 0 0 484.582 3.442 50 5 JGBARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 ZINC000016286195 521116171 /nfs/dbraw/zinc/11/61/71/521116171.db2.gz UXUHPKSYORVBCL-OAHLLOKOSA-N 0 0 472.473 3.200 50 5 JGBARN COc1cc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc(OC)c1OC ZINC000009086399 522100264 /nfs/dbraw/zinc/10/02/64/522100264.db2.gz MQRGAPUMFXWFJZ-UHFFFAOYSA-N 0 0 494.957 3.111 50 5 JGBARN CCn1c(COC(=O)c2ccccc2[N+](=O)[O-])nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000010974271 523197280 /nfs/dbraw/zinc/19/72/80/523197280.db2.gz SLPXNJKDULQQBV-UHFFFAOYSA-N 0 0 472.523 3.496 50 5 JGBARN COc1ccc(-c2nc(CN3CCN(CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)CC3)cs2)cc1 ZINC000014254177 523204744 /nfs/dbraw/zinc/20/47/44/523204744.db2.gz LXRMUGFNNMCHML-UHFFFAOYSA-N 0 0 493.545 3.098 50 5 JGBARN COc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1CNC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000013778799 523244747 /nfs/dbraw/zinc/24/47/47/523244747.db2.gz PLAKVDMNUYPQTP-UHFFFAOYSA-N 0 0 474.473 3.213 50 5 JGBARN CCn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)c(C(=O)NCc2ccco2)n1 ZINC000002809429 523433874 /nfs/dbraw/zinc/43/38/74/523433874.db2.gz WPTFKLVUNBZSTK-UHFFFAOYSA-N 0 0 497.899 3.485 50 5 JGBARN CN1CCN(c2cc(N3CCN(C(=O)c4cc(F)c(F)cc4Cl)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000016225659 523924560 /nfs/dbraw/zinc/92/45/60/523924560.db2.gz SXKBNTDHGYXEGD-UHFFFAOYSA-N 0 0 497.905 3.380 50 5 JGBARN COc1ccc(CCNC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000017154382 523970476 /nfs/dbraw/zinc/97/04/76/523970476.db2.gz XLEGTNFXFNOBEG-UHFFFAOYSA-N 0 0 456.476 3.344 50 5 JGBARN COc1cccc([C@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)N2CCOCC2)c1 ZINC000048232112 524188202 /nfs/dbraw/zinc/18/82/02/524188202.db2.gz HFIDGUTXYWGZKK-FCHUYYIVSA-N 0 0 455.511 3.045 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])c1 ZINC000008635125 525047701 /nfs/dbraw/zinc/04/77/01/525047701.db2.gz JOCIFHHGJOCZAC-IBGZPJMESA-N 0 0 461.272 3.071 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(C)(=O)=O ZINC000002886573 525465924 /nfs/dbraw/zinc/46/59/24/525465924.db2.gz YQDVBIGNZXBHKI-UHFFFAOYSA-N 0 0 472.317 3.079 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000020463149 525566140 /nfs/dbraw/zinc/56/61/40/525566140.db2.gz HILNBSFOFBPYJF-UAKAABGRSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012517233 525765827 /nfs/dbraw/zinc/76/58/27/525765827.db2.gz RLXCEQQAJGAHNX-UHFFFAOYSA-N 0 0 480.352 3.087 50 5 JGBARN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 ZINC000002910637 526065713 /nfs/dbraw/zinc/06/57/13/526065713.db2.gz HXOTXWLYJQAUCJ-ZZODWALSSA-N 0 0 499.570 3.410 50 5 JGBARN CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 ZINC000002910641 526076552 /nfs/dbraw/zinc/07/65/52/526076552.db2.gz HXOTXWLYJQAUCJ-OWMRDYPQSA-N 0 0 499.570 3.410 50 5 JGBARN CSc1nsc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 ZINC000013845300 526234148 /nfs/dbraw/zinc/23/41/48/526234148.db2.gz MBLKENYUXBCJRL-UHFFFAOYSA-N 0 0 489.607 3.188 50 5 JGBARN Cc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)n12 ZINC000034700036 526409667 /nfs/dbraw/zinc/40/96/67/526409667.db2.gz NIWVLDDDTLCMCI-UHFFFAOYSA-N 0 0 465.901 3.418 50 5 JGBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 ZINC000016156631 526703018 /nfs/dbraw/zinc/70/30/18/526703018.db2.gz MPLIMEGVLQEEGY-UHFFFAOYSA-N 0 0 475.548 3.433 50 5 JGBARN O=C(CN1CCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1)Nc1cccc(F)c1 ZINC000014899290 526763247 /nfs/dbraw/zinc/76/32/47/526763247.db2.gz QWVZHSWKAISQBF-UHFFFAOYSA-N 0 0 472.520 3.077 50 5 JGBARN O=C(CN1CCN(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1)Nc1ccccc1C(F)(F)F ZINC000025923974 526777151 /nfs/dbraw/zinc/77/71/51/526777151.db2.gz MYJDUUZPAOMAGD-UHFFFAOYSA-N 0 0 490.442 3.420 50 5 JGBARN Cc1onc(C(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022713387 526856246 /nfs/dbraw/zinc/85/62/46/526856246.db2.gz VBKKDGHCOZAEHB-UHFFFAOYSA-N 0 0 477.268 3.335 50 5 JGBARN O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000021763299 526906092 /nfs/dbraw/zinc/90/60/92/526906092.db2.gz RESVMQLQSJEYPS-UHFFFAOYSA-N 0 0 452.389 3.407 50 5 JGBARN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000015441621 527127367 /nfs/dbraw/zinc/12/73/67/527127367.db2.gz ZLYQZRUDZYBEDG-UHFFFAOYSA-N 0 0 489.557 3.359 50 5 JGBARN O=c1/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 ZINC000016734193 527432832 /nfs/dbraw/zinc/43/28/32/527432832.db2.gz BZDBCHPPWBUUAK-ATASCALFSA-N 0 0 474.454 3.379 50 5 JGBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cc2ccccc2o1 ZINC000016425246 527457935 /nfs/dbraw/zinc/45/79/35/527457935.db2.gz KUQZAWNMIHKBAA-UHFFFAOYSA-N 0 0 495.561 3.015 50 5 JGBARN O=c1c2cc(Br)cc(I)c2oc2nc3n(c(=O)c12)CCCS3 ZINC000002397037 527459928 /nfs/dbraw/zinc/45/99/28/527459928.db2.gz GHKQLEQNOANROZ-UHFFFAOYSA-N 0 0 491.104 3.366 50 5 JGBARN COc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000000839671 553793242 /nfs/dbraw/zinc/79/32/42/553793242.db2.gz ZMCVGSSUPNZDIT-UHFFFAOYSA-N 0 0 455.492 3.115 50 5 JGBARN COc1ccc(C)cc1NC(=O)c1nn(C)c(C(=O)Nc2cc(C)ccc2OC)c1[N+](=O)[O-] ZINC000000857668 553801024 /nfs/dbraw/zinc/80/10/24/553801024.db2.gz DOEWZMPMHPJMAS-UHFFFAOYSA-N 0 0 453.455 3.467 50 5 JGBARN O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000000977414 553889743 /nfs/dbraw/zinc/88/97/43/553889743.db2.gz MDGAWMKFLSBROQ-UHFFFAOYSA-N 0 0 451.460 3.407 50 5 JGBARN COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001160953 553920042 /nfs/dbraw/zinc/92/00/42/553920042.db2.gz YWYUBTKQCBFNNM-UHFFFAOYSA-N 0 0 466.899 3.492 50 5 JGBARN Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)c1 ZINC000001865669 553998909 /nfs/dbraw/zinc/99/89/09/553998909.db2.gz BPMFKRNDVLGFIM-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000002063008 554018684 /nfs/dbraw/zinc/01/86/84/554018684.db2.gz KUAZYXSHYUUWFP-UHFFFAOYSA-N 0 0 475.369 3.343 50 5 JGBARN Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000002102416 554043280 /nfs/dbraw/zinc/04/32/80/554043280.db2.gz WZEDQFNJWSNKKD-UHFFFAOYSA-N 0 0 464.456 3.392 50 5 JGBARN COCCn1c(=O)c2c(=O)c3cc(Br)ccc3oc2nc1-c1ccc([N+](=O)[O-])cc1 ZINC000002347571 554159851 /nfs/dbraw/zinc/15/98/51/554159851.db2.gz YIXZGNHXEGSWIY-UHFFFAOYSA-N 0 0 472.251 3.487 50 5 JGBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1C[C@H]1CCCO1 ZINC000002360562 554165655 /nfs/dbraw/zinc/16/56/55/554165655.db2.gz BGCVRALOXVTLAS-MRXNPFEDSA-N 0 0 455.474 3.250 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000002620928 554245791 /nfs/dbraw/zinc/24/57/91/554245791.db2.gz UKIRMQXXULGAQM-UHFFFAOYSA-N 0 0 474.429 3.098 50 5 JGBARN COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000002812604 554360834 /nfs/dbraw/zinc/36/08/34/554360834.db2.gz BTPVBYOLQSACCA-VCHYOVAHSA-N 0 0 458.448 3.392 50 5 JGBARN COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc([N+](=O)[O-])c1 ZINC000002827872 554367026 /nfs/dbraw/zinc/36/70/26/554367026.db2.gz VNYVFJYLCSGVGU-UHFFFAOYSA-N 0 0 483.502 3.155 50 5 JGBARN O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002842049 554373721 /nfs/dbraw/zinc/37/37/21/554373721.db2.gz PYRUMWKVFWJZOQ-UHFFFAOYSA-N 0 0 482.543 3.473 50 5 JGBARN COC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002853313 554381141 /nfs/dbraw/zinc/38/11/41/554381141.db2.gz JSIHFNZKLPXKJX-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C[C@@H]3CCCO3)c2=N)cc1C ZINC000002890394 554409183 /nfs/dbraw/zinc/40/91/83/554409183.db2.gz CRSLXKSPYHQOKI-SFHVURJKSA-N 0 0 478.574 3.066 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000006488903 554545910 /nfs/dbraw/zinc/54/59/10/554545910.db2.gz LSVKJFUKWXRCJA-UBXANZILSA-N 0 0 463.515 3.015 50 5 JGBARN COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1OC ZINC000008396693 554571721 /nfs/dbraw/zinc/57/17/21/554571721.db2.gz SKBHHMDSTFTKFN-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN Cc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008397522 554572441 /nfs/dbraw/zinc/57/24/41/554572441.db2.gz TUCCEYXAQIODCR-UHFFFAOYSA-N 0 0 452.164 3.115 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008435218 554587188 /nfs/dbraw/zinc/58/71/88/554587188.db2.gz HDKLUJPESZOVSC-YWFITGJYSA-N 0 0 483.933 3.360 50 5 JGBARN COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc(OC)c1OC ZINC000008445733 554595292 /nfs/dbraw/zinc/59/52/92/554595292.db2.gz IDLUDDWWXQUMRG-UHFFFAOYSA-N 0 0 473.511 3.455 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)CC1 ZINC000008774909 554673555 /nfs/dbraw/zinc/67/35/55/554673555.db2.gz MIARGMZUGISONA-HNNXBMFYSA-N 0 0 493.513 3.013 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008809394 554688242 /nfs/dbraw/zinc/68/82/42/554688242.db2.gz HHWFQRNCILLGMI-OBXYEHHASA-N 0 0 483.933 3.360 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1 ZINC000008824789 554712132 /nfs/dbraw/zinc/71/21/32/554712132.db2.gz CKDPEXQKNZFKIK-UHFFFAOYSA-N 0 0 467.887 3.110 50 5 JGBARN O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000008880652 554776051 /nfs/dbraw/zinc/77/60/51/554776051.db2.gz KQBGGROJVOLQJM-UHFFFAOYSA-N 0 0 497.533 3.173 50 5 JGBARN COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000008885119 554779081 /nfs/dbraw/zinc/77/90/81/554779081.db2.gz DZSUVMHCXSKYIC-UHFFFAOYSA-N 0 0 474.322 3.199 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008983420 554847734 /nfs/dbraw/zinc/84/77/34/554847734.db2.gz HXWMJBQWXCYJSG-UHFFFAOYSA-N 0 0 463.878 3.193 50 5 JGBARN Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009050582 554871665 /nfs/dbraw/zinc/87/16/65/554871665.db2.gz NTKIQVDONMASKP-UHFFFAOYSA-N 0 0 477.539 3.065 50 5 JGBARN N=C1NC(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1 ZINC000009056890 554875885 /nfs/dbraw/zinc/87/58/85/554875885.db2.gz QNWCVLJZBJYESJ-ZSOIEALJSA-N 0 0 484.309 3.264 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1ccco1 ZINC000009087395 554889418 /nfs/dbraw/zinc/88/94/18/554889418.db2.gz MPZPXAYZRQOJIG-UHFFFAOYSA-N 0 0 460.487 3.450 50 5 JGBARN CC[C@@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009095883 554894185 /nfs/dbraw/zinc/89/41/85/554894185.db2.gz RJTDWTACKTYXKF-GOSISDBHSA-N 0 0 468.539 3.471 50 5 JGBARN C[C@@H](OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009128724 554925900 /nfs/dbraw/zinc/92/59/00/554925900.db2.gz XZAAAIOERMPTDG-CQSZACIVSA-N 0 0 450.451 3.215 50 5 JGBARN C[C@@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000009284357 555057111 /nfs/dbraw/zinc/05/71/11/555057111.db2.gz WFKLZAAYCJNKHX-GFCCVEGCSA-N 0 0 453.373 3.304 50 5 JGBARN CSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000009315423 555090485 /nfs/dbraw/zinc/09/04/85/555090485.db2.gz MRHASCWVLIUTNO-CQSZACIVSA-N 0 0 470.507 3.299 50 5 JGBARN O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000009358472 555122762 /nfs/dbraw/zinc/12/27/62/555122762.db2.gz HTUGJFDWWQYXQB-NRFANRHFSA-N 0 0 471.579 3.477 50 5 JGBARN Cc1nnc(Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])o1 ZINC000009376438 555137315 /nfs/dbraw/zinc/13/73/15/555137315.db2.gz JIFHGEAVOWVQHV-UHFFFAOYSA-N 0 0 489.535 3.474 50 5 JGBARN O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009404529 555162881 /nfs/dbraw/zinc/16/28/81/555162881.db2.gz CIJITGJSIACILI-UHFFFAOYSA-N 0 0 491.576 3.116 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000009428061 555193589 /nfs/dbraw/zinc/19/35/89/555193589.db2.gz HTTAJJBTILUYAS-NAVOZUGXSA-N 0 0 496.479 3.365 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000009428060 555193604 /nfs/dbraw/zinc/19/36/04/555193604.db2.gz HTTAJJBTILUYAS-UEQSERJNSA-N 0 0 496.479 3.365 50 5 JGBARN Cn1c(SCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccccc1F ZINC000009441282 555212026 /nfs/dbraw/zinc/21/20/26/555212026.db2.gz IJMBXYALIPPWLJ-UHFFFAOYSA-N 0 0 470.442 3.415 50 5 JGBARN O=C(OCc1cc(=O)n2c3ccccc3sc2n1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009467551 555245003 /nfs/dbraw/zinc/24/50/03/555245003.db2.gz BVRPUULECULUOW-UHFFFAOYSA-N 0 0 466.475 3.011 50 5 JGBARN CCc1cc2c(COC(=O)c3ccc(Sc4nnnn4C)c([N+](=O)[O-])c3)cc(=O)oc2cc1O ZINC000009468189 555247239 /nfs/dbraw/zinc/24/72/39/555247239.db2.gz DLCPZYPYPXMNCL-UHFFFAOYSA-N 0 0 483.462 3.001 50 5 JGBARN O=C([C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1)N1CCCC1 ZINC000009478104 555259985 /nfs/dbraw/zinc/25/99/85/555259985.db2.gz BELWUEVIUMCWTF-OAQYLSRUSA-N 0 0 459.524 3.122 50 5 JGBARN COc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000009496943 555281379 /nfs/dbraw/zinc/28/13/79/555281379.db2.gz CSVCXHKYWWZMKY-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN O=[N+]([O-])c1ccc(NCCNc2cccc3ccccc32)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009507224 555291390 /nfs/dbraw/zinc/29/13/90/555291390.db2.gz ZOLVTYHCNRVCHO-UHFFFAOYSA-N 0 0 456.524 3.293 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009507328 555291529 /nfs/dbraw/zinc/29/15/29/555291529.db2.gz ZJKYVDWHWRJLMY-UHFFFAOYSA-N 0 0 460.446 3.038 50 5 JGBARN COC[C@H](C)n1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009508029 555293754 /nfs/dbraw/zinc/29/37/54/555293754.db2.gz PJEXGOWLCLCIJK-ZDUSSCGKSA-N 0 0 458.496 3.252 50 5 JGBARN COc1ccccc1N1CCN(C(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)CC1 ZINC000009511254 555301113 /nfs/dbraw/zinc/30/11/13/555301113.db2.gz MARGODGGIQYOJC-NRFANRHFSA-N 0 0 474.945 3.360 50 5 JGBARN O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1cccc([N+](=O)[O-])c1 ZINC000009519816 555317943 /nfs/dbraw/zinc/31/79/43/555317943.db2.gz KDNVQGDCGUGVKV-UHFFFAOYSA-N 0 0 498.561 3.365 50 5 JGBARN Cc1ccc(C)c(NC(=O)[C@@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)C)c1 ZINC000009539776 555331735 /nfs/dbraw/zinc/33/17/35/555331735.db2.gz MHTHSUIERIZYAP-QFIPXVFZSA-N 0 0 490.582 3.308 50 5 JGBARN COC[C@H](C)NS(=O)(=O)c1ccc(Nc2cccc(I)c2)c([N+](=O)[O-])c1 ZINC000009633002 555335328 /nfs/dbraw/zinc/33/53/28/555335328.db2.gz FRPHFPUASNINMQ-NSHDSACASA-N 0 0 491.307 3.256 50 5 JGBARN CC(=O)N1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000009639452 555348644 /nfs/dbraw/zinc/34/86/44/555348644.db2.gz TUMRUDAQABSDQJ-UHFFFAOYSA-N 0 0 461.499 3.264 50 5 JGBARN COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c2ccco2)cc1 ZINC000009569358 555367043 /nfs/dbraw/zinc/36/70/43/555367043.db2.gz XOWQQSSPNFIREW-OAQYLSRUSA-N 0 0 490.490 3.159 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])c1 ZINC000009662788 555369745 /nfs/dbraw/zinc/36/97/45/555369745.db2.gz CTBDHTPUSUEWCM-UHFFFAOYSA-N 0 0 461.418 3.060 50 5 JGBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009662937 555370370 /nfs/dbraw/zinc/37/03/70/555370370.db2.gz UJDCFAUQWMSQFB-UHFFFAOYSA-N 0 0 484.509 3.497 50 5 JGBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)c2ccc(OC(F)F)cc2OC(F)F)C1=O ZINC000009671831 555392409 /nfs/dbraw/zinc/39/24/09/555392409.db2.gz BRNVICMBHMRLGL-HXUWFJFHSA-N 0 0 485.346 3.448 50 5 JGBARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009584069 555392608 /nfs/dbraw/zinc/39/26/08/555392608.db2.gz VSJFROPTGKYRBF-UHFFFAOYSA-N 0 0 457.464 3.128 50 5 JGBARN COc1ccc(Cl)cc1N(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013371858 555392687 /nfs/dbraw/zinc/39/26/87/555392687.db2.gz YWUDDXBLVCAIIA-MRXNPFEDSA-N 0 0 497.957 3.056 50 5 JGBARN COc1cc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(C)cc1[N+](=O)[O-] ZINC000009597122 555413726 /nfs/dbraw/zinc/41/37/26/555413726.db2.gz KWMGSOWPPFWXCC-IBGZPJMESA-N 0 0 483.477 3.104 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 ZINC000009601761 555427134 /nfs/dbraw/zinc/42/71/34/555427134.db2.gz HDTYKSOMKNWQDO-UHFFFAOYSA-N 0 0 467.551 3.421 50 5 JGBARN COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(NC(=O)c2ccco2)c1OC ZINC000009631334 555460082 /nfs/dbraw/zinc/46/00/82/555460082.db2.gz DRYSQSRLIJJSLD-UHFFFAOYSA-N 0 0 480.477 3.420 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009740775 555472187 /nfs/dbraw/zinc/47/21/87/555472187.db2.gz KHNUJVKZSOKJPJ-GOSISDBHSA-N 0 0 470.912 3.335 50 5 JGBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 ZINC000013528076 555487963 /nfs/dbraw/zinc/48/79/63/555487963.db2.gz DZMOVAXTLFHSDJ-JTQLQIEISA-N 0 0 455.345 3.325 50 5 JGBARN Cc1ccc(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000019849907 555510879 /nfs/dbraw/zinc/51/08/79/555510879.db2.gz JWJBDYWWBXIQDJ-UHFFFAOYSA-N 0 0 485.544 3.384 50 5 JGBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013770291 555614406 /nfs/dbraw/zinc/61/44/06/555614406.db2.gz HTIGCRRTALNJER-NJDAHSKKSA-N 0 0 476.401 3.260 50 5 JGBARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1 ZINC000010186922 555641143 /nfs/dbraw/zinc/64/11/43/555641143.db2.gz INKCBRJKVAUZCC-UHFFFAOYSA-N 0 0 459.933 3.358 50 5 JGBARN O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000010255566 555663449 /nfs/dbraw/zinc/66/34/49/555663449.db2.gz ONWHKFRADNTVNN-CQSZACIVSA-N 0 0 462.503 3.079 50 5 JGBARN CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000014095935 555688666 /nfs/dbraw/zinc/68/86/66/555688666.db2.gz YJBUMMLUACIVOX-UHFFFAOYSA-N 0 0 450.492 3.227 50 5 JGBARN Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000010404872 555706032 /nfs/dbraw/zinc/70/60/32/555706032.db2.gz PKPOLRRWLOIGTI-UHFFFAOYSA-N 0 0 460.386 3.121 50 5 JGBARN CCNc1nc(Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])nc2ccccc21 ZINC000014245192 555747470 /nfs/dbraw/zinc/74/74/70/555747470.db2.gz BXJUXUMVCOOZOB-UHFFFAOYSA-N 0 0 488.595 3.057 50 5 JGBARN Cc1ccc(C(=O)NCC(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1[N+](=O)[O-] ZINC000014369159 555800334 /nfs/dbraw/zinc/80/03/34/555800334.db2.gz JNPOUWCKINQAKZ-UHFFFAOYSA-N 0 0 479.562 3.101 50 5 JGBARN CC(C)NS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000015033957 555865312 /nfs/dbraw/zinc/86/53/12/555865312.db2.gz VILPFBJPMRRLDX-UHFFFAOYSA-N 0 0 474.461 3.142 50 5 JGBARN O=c1c(Cl)c(NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000015111938 555878621 /nfs/dbraw/zinc/87/86/21/555878621.db2.gz PZYQIANSAVQXCF-AWEZNQCLSA-N 0 0 455.780 3.353 50 5 JGBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1=O ZINC000015236607 555890013 /nfs/dbraw/zinc/89/00/13/555890013.db2.gz HYIGYQBNWURXQJ-SQJMNOBHSA-N 0 0 461.474 3.469 50 5 JGBARN O=C(Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)s1)C1CC1 ZINC000015391454 555903041 /nfs/dbraw/zinc/90/30/41/555903041.db2.gz KJHOHTWCLMPTFQ-UHFFFAOYSA-N 0 0 474.476 3.260 50 5 JGBARN O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000015546000 555914764 /nfs/dbraw/zinc/91/47/64/555914764.db2.gz FBDXLCBTDNLLKF-FQEVSTJZSA-N 0 0 458.902 3.467 50 5 JGBARN Cn1c2ccc(S(=O)(=O)Nc3ccc4sc5ccccc5c(=O)c4c3)cc2n(C)c1=O ZINC000012428067 555979228 /nfs/dbraw/zinc/97/92/28/555979228.db2.gz XDRQVVXLAGAARP-UHFFFAOYSA-N 0 0 451.529 3.406 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(Sc3nc(-c4ccccc4)c[nH]3)c([N+](=O)[O-])c2)CC1 ZINC000022957043 555993520 /nfs/dbraw/zinc/99/35/20/555993520.db2.gz BLUPVPSEWUVBCE-UHFFFAOYSA-N 0 0 459.553 3.072 50 5 JGBARN C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O ZINC000012537896 556011154 /nfs/dbraw/zinc/01/11/54/556011154.db2.gz NNRBRTSVSONAMB-LJQANCHMSA-N 0 0 462.256 3.191 50 5 JGBARN O=C(CSc1nnc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)s1)Nc1ccccc1 ZINC000023141655 556021871 /nfs/dbraw/zinc/02/18/71/556021871.db2.gz ZMGVMSNVJQZMLX-UHFFFAOYSA-N 0 0 484.563 3.140 50 5 JGBARN C[C@@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Br)cc1F ZINC000023280742 556037698 /nfs/dbraw/zinc/03/76/98/556037698.db2.gz LSJDDQCNIWPOLA-LLVKDONJSA-N 0 0 482.262 3.187 50 5 JGBARN O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012556372 556042491 /nfs/dbraw/zinc/04/24/91/556042491.db2.gz FLEYKQBILZPPFN-UHFFFAOYSA-N 0 0 499.376 3.305 50 5 JGBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023409061 556052210 /nfs/dbraw/zinc/05/22/10/556052210.db2.gz WYAOOXNQBVMTMV-IBGZPJMESA-N 0 0 470.423 3.354 50 5 JGBARN CNc1ccc(C(=O)c2ccccc2C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1[N+](=O)[O-] ZINC000012561616 556055064 /nfs/dbraw/zinc/05/50/64/556055064.db2.gz MUEDEROJQRGFOB-UHFFFAOYSA-N 0 0 479.537 3.231 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1)CCC2 ZINC000012565930 556063597 /nfs/dbraw/zinc/06/35/97/556063597.db2.gz KMNKBASZDWWFDE-QGZVFWFLSA-N 0 0 472.548 3.363 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1 ZINC000015952815 556087153 /nfs/dbraw/zinc/08/71/53/556087153.db2.gz JDVUJVYSVMTVON-HKUYNNGSSA-N 0 0 457.534 3.107 50 5 JGBARN CCNc1nc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nc2ccccc21 ZINC000012856977 556118131 /nfs/dbraw/zinc/11/81/31/556118131.db2.gz WQXYFHVMRHKRNJ-UHFFFAOYSA-N 0 0 475.552 3.142 50 5 JGBARN O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000016043622 556123055 /nfs/dbraw/zinc/12/30/55/556123055.db2.gz GKGMNVUHAHGDQM-OAHLLOKOSA-N 0 0 480.296 3.342 50 5 JGBARN O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000016043621 556123073 /nfs/dbraw/zinc/12/30/73/556123073.db2.gz GKGMNVUHAHGDQM-HNNXBMFYSA-N 0 0 480.296 3.342 50 5 JGBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCc3cccnc3-n3cccn3)c([N+](=O)[O-])c2)C1 ZINC000024660900 556144756 /nfs/dbraw/zinc/14/47/56/556144756.db2.gz ZPKADZPYMWIJCL-MRXNPFEDSA-N 0 0 456.528 3.208 50 5 JGBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)C3=O ZINC000016806115 556161989 /nfs/dbraw/zinc/16/19/89/556161989.db2.gz NCXVEXDTHMEIGS-JOCHJYFZSA-N 0 0 463.490 3.277 50 5 JGBARN O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025445827 556216138 /nfs/dbraw/zinc/21/61/38/556216138.db2.gz RJUXVQREYAWLBV-UHFFFAOYSA-N 0 0 491.529 3.080 50 5 JGBARN O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000017155364 556228333 /nfs/dbraw/zinc/22/83/33/556228333.db2.gz QGDRNMLCKMJOHW-UHFFFAOYSA-N 0 0 459.509 3.150 50 5 JGBARN CCOC(=O)c1c(-c2ccccc2)nc2c(c(=O)n(C)c(=O)n2C)c1-c1ccccc1[N+](=O)[O-] ZINC000026503499 556255522 /nfs/dbraw/zinc/25/55/22/556255522.db2.gz DMKQRMWKDORMNO-UHFFFAOYSA-N 0 0 460.446 3.051 50 5 JGBARN COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000017988946 556274734 /nfs/dbraw/zinc/27/47/34/556274734.db2.gz PNJBJLPWFNICHF-PMACEKPBSA-N 0 0 465.462 3.019 50 5 JGBARN CCCCOc1ccc(C(=O)/N=c2/c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C)cc1 ZINC000018084885 556285552 /nfs/dbraw/zinc/28/55/52/556285552.db2.gz VINGXXWZLPQSHL-NFFVHWSESA-N 0 0 474.517 3.283 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000018111431 556288794 /nfs/dbraw/zinc/28/87/94/556288794.db2.gz HWAATAOAVDGSBX-UHFFFAOYSA-N 0 0 464.931 3.342 50 5 JGBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)c1 ZINC000013108035 556304560 /nfs/dbraw/zinc/30/45/60/556304560.db2.gz QVOWBXFVRAXOKN-HSZRJFAPSA-N 0 0 497.573 3.008 50 5 JGBARN COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c1 ZINC000018245055 556315654 /nfs/dbraw/zinc/31/56/54/556315654.db2.gz NKVNZNZVDVIDAL-BGYRXZFFSA-N 0 0 465.462 3.019 50 5 JGBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)cc1 ZINC000018245051 556315664 /nfs/dbraw/zinc/31/56/64/556315664.db2.gz GZELVHYNZOHHMS-OALUTQOASA-N 0 0 453.426 3.149 50 5 JGBARN O=C1C[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccccc1F ZINC000018324157 556319607 /nfs/dbraw/zinc/31/96/07/556319607.db2.gz JZQNALFINDLLPG-GOSISDBHSA-N 0 0 466.391 3.207 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1 ZINC000030957493 556390070 /nfs/dbraw/zinc/39/00/70/556390070.db2.gz XSNWDVBUKXRQSH-UHFFFAOYSA-N 0 0 472.498 3.046 50 5 JGBARN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]5O)c34)c12 ZINC000031298217 556395568 /nfs/dbraw/zinc/39/55/68/556395568.db2.gz BJPYMDSMDBCKEP-QSMCFSHASA-N 0 0 496.512 3.063 50 5 biogenic,in-vitro JGBARN CSc1ccc(C(=O)c2ccccc2C(=O)NCCNC(=O)c2cccn2C)cc1[N+](=O)[O-] ZINC000032754310 556486567 /nfs/dbraw/zinc/48/65/67/556486567.db2.gz OMPVSMHZLUJKKD-UHFFFAOYSA-N 0 0 466.519 3.046 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)C2)cc1 ZINC000032842246 556508414 /nfs/dbraw/zinc/50/84/14/556508414.db2.gz AQSPEDMKHIYVFE-HNNXBMFYSA-N 0 0 481.958 3.316 50 5 JGBARN CCN(CCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1)C(=O)OC(C)(C)C ZINC000032913357 556537825 /nfs/dbraw/zinc/53/78/25/556537825.db2.gz XFMGMJGWEGUJOE-UHFFFAOYSA-N 0 0 456.565 3.438 50 5 JGBARN C[C@@H](OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008684880 562952245 /nfs/dbraw/zinc/95/22/45/562952245.db2.gz JJSZODLNFPUMPS-SNVBAGLBSA-N 0 0 480.260 3.458 50 5 JGBARN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008707088 569594684 /nfs/dbraw/zinc/59/46/84/569594684.db2.gz KOMSMOCQIITCFV-INIZCTEOSA-N 0 0 455.389 3.022 50 5 JGBARN COc1ccc(C)cc1CN1CCN(c2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])CC1 ZINC000057352496 569599156 /nfs/dbraw/zinc/59/91/56/569599156.db2.gz FFDZNDGGPDSWJK-UHFFFAOYSA-N 0 0 476.599 3.311 50 5 JGBARN CCCCN(C(=O)CCCNc1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008724839 569599840 /nfs/dbraw/zinc/59/98/40/569599840.db2.gz KAAQFNOUAJZXKU-UHFFFAOYSA-N 0 0 494.552 3.101 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000034859769 569667817 /nfs/dbraw/zinc/66/78/17/569667817.db2.gz SISWGPNGEKKGDI-IBGZPJMESA-N 0 0 487.607 3.482 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCCc3ccc(Br)s3)c([N+](=O)[O-])c2)CC1 ZINC000035279271 569679448 /nfs/dbraw/zinc/67/94/48/569679448.db2.gz HMORJPQZYZIWNA-UHFFFAOYSA-N 0 0 489.417 3.010 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(N[C@H]3CCSc4c(F)cccc43)c([N+](=O)[O-])c2)CC1 ZINC000035349092 569681526 /nfs/dbraw/zinc/68/15/26/569681526.db2.gz JRIIOICOEXLPBQ-KRWDZBQOSA-N 0 0 466.560 3.319 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286335 569683929 /nfs/dbraw/zinc/68/39/29/569683929.db2.gz FPUXIZUJRPKXEL-XMMPIXPASA-N 0 0 493.564 3.205 50 5 JGBARN O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1-c1ccccc1 ZINC000035388573 569687042 /nfs/dbraw/zinc/68/70/42/569687042.db2.gz QSCSSOWMYSFXJA-UHFFFAOYSA-N 0 0 480.546 3.207 50 5 JGBARN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1ccnn1Cc1cccc2ccccc21 ZINC000071800113 569698591 /nfs/dbraw/zinc/69/85/91/569698591.db2.gz UXUSZYKPXUIIJL-UHFFFAOYSA-N 0 0 457.446 3.357 50 5 JGBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCc4cccnc4)[C@@H]3C2)cc1 ZINC000035870434 569718293 /nfs/dbraw/zinc/71/82/93/569718293.db2.gz NWRCJKSRKQLIST-ZCYQVOJMSA-N 0 0 457.534 3.482 50 5 JGBARN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000035894610 569723015 /nfs/dbraw/zinc/72/30/15/569723015.db2.gz VIVHBCCGVPWMSJ-PGRDOPGGSA-N 0 0 458.946 3.268 50 5 JGBARN O=C(NN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)c1cccc(Br)c1 ZINC000095470921 569723347 /nfs/dbraw/zinc/72/33/47/569723347.db2.gz PGJQJDMRNQLHQQ-UHFFFAOYSA-N 0 0 485.206 3.360 50 5 JGBARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945863 569733032 /nfs/dbraw/zinc/73/30/32/569733032.db2.gz WRUCQQROXQMNNW-OAQYLSRUSA-N 0 0 483.481 3.066 50 5 JGBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)NC(C)C ZINC000035945955 569733184 /nfs/dbraw/zinc/73/31/84/569733184.db2.gz NWFZBJWTLUFPRN-IBGZPJMESA-N 0 0 473.555 3.400 50 5 JGBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1CC ZINC000096203550 569737536 /nfs/dbraw/zinc/73/75/36/569737536.db2.gz TWOPGILBDKDAQE-CYBMUJFWSA-N 0 0 467.548 3.127 50 5 JGBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250490 569758278 /nfs/dbraw/zinc/75/82/78/569758278.db2.gz GLVAZZXKXBMREZ-VWLOTQADSA-N 0 0 476.577 3.496 50 5 JGBARN COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000100744796 569768534 /nfs/dbraw/zinc/76/85/34/569768534.db2.gz RMQQXSRLDWMJQB-ROUUACIJSA-N 0 0 464.430 3.099 50 5 JGBARN COc1ccc(Cn2c(=N)c(C(=O)NCCc3ccccc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100809953 569770580 /nfs/dbraw/zinc/77/05/80/569770580.db2.gz FQAXZMUWVWRSME-UHFFFAOYSA-N 0 0 493.567 3.466 50 5 JGBARN COC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2[C@H]1c1cccnc1 ZINC000100821755 569771297 /nfs/dbraw/zinc/77/12/97/569771297.db2.gz BRNZLKMTTYREOE-KRWDZBQOSA-N 0 0 465.491 3.370 50 5 JGBARN CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccccn1c2=O ZINC000100826697 569771858 /nfs/dbraw/zinc/77/18/58/569771858.db2.gz VNBUBFZEVWJSTR-UHFFFAOYSA-N 0 0 472.954 3.041 50 5 JGBARN Cc1ccccc1-c1noc(CN2CCN(C(=O)CCNc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000036396173 569775027 /nfs/dbraw/zinc/77/50/27/569775027.db2.gz MSOGMCJGMBCDIT-UHFFFAOYSA-N 0 0 450.499 3.100 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCCNc3cccc4ccccc43)c([N+](=O)[O-])c2)CC1 ZINC000036442662 569775994 /nfs/dbraw/zinc/77/59/94/569775994.db2.gz GOCXWCRJGOFEIK-UHFFFAOYSA-N 0 0 469.567 3.208 50 5 JGBARN O=C(Nc1ccn(Cc2ccccc2F)n1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036618921 569778547 /nfs/dbraw/zinc/77/85/47/569778547.db2.gz LRPXCCGJWHAZIU-UHFFFAOYSA-N 0 0 458.413 3.336 50 5 JGBARN COc1ccc(Cn2c(=N)c(C(=O)NCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101037618 569780362 /nfs/dbraw/zinc/78/03/62/569780362.db2.gz CEUFYCIEJGHKIX-UHFFFAOYSA-N 0 0 465.513 3.116 50 5 JGBARN CCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000101104924 569782972 /nfs/dbraw/zinc/78/29/72/569782972.db2.gz IBVGVENPEINIEF-UHFFFAOYSA-N 0 0 459.550 3.218 50 5 JGBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCOC(C)C)c2=N)cc1 ZINC000101117485 569783551 /nfs/dbraw/zinc/78/35/51/569783551.db2.gz BBYLOKDFGSLIQV-UHFFFAOYSA-N 0 0 473.577 3.491 50 5 JGBARN N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1 ZINC000101254454 569788179 /nfs/dbraw/zinc/78/81/79/569788179.db2.gz SJQIBMMWOXVOPW-UHFFFAOYSA-N 0 0 467.504 3.289 50 5 JGBARN C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000040149603 569819275 /nfs/dbraw/zinc/81/92/75/569819275.db2.gz UGXBZOMFBWODLP-KBPBESRZSA-N 0 0 476.331 3.430 50 5 JGBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102746432 569819968 /nfs/dbraw/zinc/81/99/68/569819968.db2.gz RAGJCPPXPLCLIE-GHTZIAJQSA-N 0 0 486.550 3.418 50 5 JGBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102746435 569820052 /nfs/dbraw/zinc/82/00/52/569820052.db2.gz RAGJCPPXPLCLIE-WIYYLYMNSA-N 0 0 486.550 3.418 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@@H]2C(=O)C(C)(C)C ZINC000103559349 569836263 /nfs/dbraw/zinc/83/62/63/569836263.db2.gz LQOBGSNNHUIBBD-WOZUAGRISA-N 0 0 460.490 3.397 50 5 JGBARN CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCC)nc2N[C@]1(O)c1ccccc1 ZINC000044973743 569839801 /nfs/dbraw/zinc/83/98/01/569839801.db2.gz VSTFDSMQQMKSKR-KDLAUNOPSA-N 0 0 496.545 3.372 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(N)c([N+](=O)[O-])c2)c1 ZINC000225529839 570002973 /nfs/dbraw/zinc/00/29/73/570002973.db2.gz DMJSDIBGJICXHF-UHFFFAOYSA-N 0 0 456.480 3.020 50 5 JGBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O ZINC000226988780 570039688 /nfs/dbraw/zinc/03/96/88/570039688.db2.gz MFVMACPMKKHFOL-BHDDXSALSA-N 0 0 461.430 3.360 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000229976571 570043026 /nfs/dbraw/zinc/04/30/26/570043026.db2.gz RSMMQWYWDHQFQF-ODAXIHTASA-N 0 0 466.453 3.356 50 5 JGBARN COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000239284693 570050050 /nfs/dbraw/zinc/05/00/50/570050050.db2.gz BXGRRDAMTIFNNK-YPAWHYETSA-N 0 0 473.441 3.433 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000252631982 570089409 /nfs/dbraw/zinc/08/94/09/570089409.db2.gz VNQDIOAVTDNXCZ-OKAFYCQOSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000252668902 570091370 /nfs/dbraw/zinc/09/13/70/570091370.db2.gz FWMOHJNSERLROP-OAQYLSRUSA-N 0 0 463.515 3.015 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=NC(=O)c1cccc(OC)c1 ZINC000252671008 570092312 /nfs/dbraw/zinc/09/23/12/570092312.db2.gz MJQOSESNKMPAET-UHFFFAOYSA-N 0 0 474.517 3.465 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000253487304 570099741 /nfs/dbraw/zinc/09/97/41/570099741.db2.gz IEMYXSMWOYTNJU-HCXYKTFWSA-N 0 0 485.283 3.499 50 5 JGBARN CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000253571302 570103812 /nfs/dbraw/zinc/10/38/12/570103812.db2.gz OUAHLGOJWOURHZ-RQJAOHDJSA-N 0 0 460.395 3.035 50 5 JGBARN Cc1c(C)[n+]([O-])c([C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 ZINC000263587486 570172128 /nfs/dbraw/zinc/17/21/28/570172128.db2.gz HKQUPXAXKSPYQN-FQEVSTJZSA-N 0 0 479.489 3.279 50 5 JGBARN COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Br)cc([N+](=O)[O-])c1OC ZINC000001031341 194005739 /nfs/dbraw/zinc/00/57/39/194005739.db2.gz XRGHFTHGGZFGHH-UHFFFAOYSA-N 0 0 484.259 3.354 50 5 JGBARN CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1 ZINC000001116593 194030243 /nfs/dbraw/zinc/03/02/43/194030243.db2.gz LLULKRMYCBPOAJ-UHFFFAOYSA-N 0 0 463.512 3.444 50 5 JGBARN COc1cc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC ZINC000001129863 194038475 /nfs/dbraw/zinc/03/84/75/194038475.db2.gz HASVFQXYSHOPKC-UHFFFAOYSA-N 0 0 485.518 3.385 50 5 JGBARN O=[N+]([O-])c1cccc(N(C[C@@H](O)Cn2cnc3ccccc32)S(=O)(=O)c2ccccc2)c1 ZINC000001150508 194050523 /nfs/dbraw/zinc/05/05/23/194050523.db2.gz ZBIWXBSLXSQTMP-IBGZPJMESA-N 0 0 452.492 3.201 50 5 JGBARN Cn1c2nc(SCc3ccc([N+](=O)[O-])cc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000001311163 194083316 /nfs/dbraw/zinc/08/33/16/194083316.db2.gz UYPXXSZRHRDXDZ-UHFFFAOYSA-N 0 0 471.926 3.336 50 5 JGBARN O=C1C(=O)N(OCc2ccc([N+](=O)[O-])cc2)[C@H]2CCCC[C@@H]2N1OCc1ccc([N+](=O)[O-])cc1 ZINC000001762940 194135049 /nfs/dbraw/zinc/13/50/49/194135049.db2.gz MYSNTEKOKCVEEQ-PMACEKPBSA-N 0 0 470.438 3.048 50 5 JGBARN CC(C)(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc21 ZINC000002478049 194161576 /nfs/dbraw/zinc/16/15/76/194161576.db2.gz DKLLBHHZFWKZLS-UHFFFAOYSA-N 0 0 466.581 3.100 50 5 JGBARN CC(C)Oc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1 ZINC000003009161 194203239 /nfs/dbraw/zinc/20/32/39/194203239.db2.gz OHFWVFSRNRNTEI-UHFFFAOYSA-N 0 0 456.480 3.248 50 5 JGBARN O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000003017515 194207607 /nfs/dbraw/zinc/20/76/07/194207607.db2.gz IUHOJLBSFIIWJT-UHFFFAOYSA-N 0 0 486.937 3.438 50 5 JGBARN CC(C)N(C(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003301603 194272816 /nfs/dbraw/zinc/27/28/16/194272816.db2.gz WCJZMDFYKNSFDV-UHFFFAOYSA-N 0 0 455.496 3.473 50 5 JGBARN C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003395139 194311937 /nfs/dbraw/zinc/31/19/37/194311937.db2.gz WTQTZPOVSJAHKX-ZDUSSCGKSA-N 0 0 481.914 3.217 50 5 JGBARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003437930 194324315 /nfs/dbraw/zinc/32/43/15/194324315.db2.gz HUPLWCDDGFQSHN-MRXNPFEDSA-N 0 0 475.523 3.344 50 5 JGBARN C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003437927 194324386 /nfs/dbraw/zinc/32/43/86/194324386.db2.gz HUPLWCDDGFQSHN-INIZCTEOSA-N 0 0 475.523 3.344 50 5 JGBARN COCCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003437602 194324424 /nfs/dbraw/zinc/32/44/24/194324424.db2.gz KKUKLNKVSWFUFY-UHFFFAOYSA-N 0 0 490.563 3.262 50 5 JGBARN CCOC(=O)c1ccsc1NC(=O)[C@@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000003443582 194326184 /nfs/dbraw/zinc/32/61/84/194326184.db2.gz LGXRWXOUPDJTRH-OAHLLOKOSA-N 0 0 459.480 3.482 50 5 JGBARN CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(OC)cc1 ZINC000003623166 194342525 /nfs/dbraw/zinc/34/25/25/194342525.db2.gz RYCNGQHLVOJQQY-GOSISDBHSA-N 0 0 470.434 3.143 50 5 JGBARN CCOC(=O)c1sc(NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)c(C(=O)OCC)c1C ZINC000004421632 194389591 /nfs/dbraw/zinc/38/95/91/194389591.db2.gz FGZALFFFVBUOGQ-UHFFFAOYSA-N 0 0 460.468 3.307 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000009047712 194510391 /nfs/dbraw/zinc/51/03/91/194510391.db2.gz VSPUGUWUWGVOCY-UHFFFAOYSA-N 0 0 486.344 3.405 50 5 JGBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc21 ZINC000009087007 194523344 /nfs/dbraw/zinc/52/33/44/194523344.db2.gz KOJMRNBQNBJWCX-UHFFFAOYSA-N 0 0 459.440 3.210 50 5 JGBARN Cc1sc2nc(CS[C@H](C)C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C ZINC000009284939 194660952 /nfs/dbraw/zinc/66/09/52/194660952.db2.gz HQAANCKBHBOVMC-OAHLLOKOSA-N 0 0 487.607 3.480 50 5 JGBARN CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009306323 194677662 /nfs/dbraw/zinc/67/76/62/194677662.db2.gz WTKVGVKHFRQGDH-UHFFFAOYSA-N 0 0 457.512 3.446 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000009597170 194795796 /nfs/dbraw/zinc/79/57/96/194795796.db2.gz IGNBLXPLLOIWMP-IBGZPJMESA-N 0 0 453.451 3.096 50 5 JGBARN CCN(CC)C(=O)[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000009646920 194852901 /nfs/dbraw/zinc/85/29/01/194852901.db2.gz PZXZSALUSDPWPW-OAQYLSRUSA-N 0 0 461.540 3.368 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009740781 194934133 /nfs/dbraw/zinc/93/41/33/194934133.db2.gz KHNUJVKZSOKJPJ-SFHVURJKSA-N 0 0 470.912 3.335 50 5 JGBARN O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000009846208 194989931 /nfs/dbraw/zinc/98/99/31/194989931.db2.gz XROHUHXUJBYPNT-UHFFFAOYSA-N 0 0 465.875 3.120 50 5 JGBARN CC(=O)c1ccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2)cc1 ZINC000009860215 195000389 /nfs/dbraw/zinc/00/03/89/195000389.db2.gz HFZCRJOVJNDKAT-UHFFFAOYSA-N 0 0 496.575 3.108 50 5 JGBARN CC(C)C(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1 ZINC000009891901 195015444 /nfs/dbraw/zinc/01/54/44/195015444.db2.gz KFYGNQIZXAHFDG-UHFFFAOYSA-N 0 0 454.571 3.454 50 5 JGBARN COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000009933656 195025531 /nfs/dbraw/zinc/02/55/31/195025531.db2.gz ZTIPWMCFZPFYND-UHFFFAOYSA-N 0 0 478.461 3.189 50 5 JGBARN CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009960658 195039141 /nfs/dbraw/zinc/03/91/41/195039141.db2.gz ZYBWFPYGQUHXSU-NDDJGDGRSA-N 0 0 476.507 3.119 50 5 JGBARN CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009963801 195040706 /nfs/dbraw/zinc/04/07/06/195040706.db2.gz DHERMMJWZQYTKX-SXGWCWSVSA-N 0 0 451.357 3.273 50 5 JGBARN CC[C@H](C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000012594201 195043006 /nfs/dbraw/zinc/04/30/06/195043006.db2.gz WDPQOGDRYGFZFD-QGZVFWFLSA-N 0 0 455.906 3.202 50 5 JGBARN O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccnn1Cc1cccc(Cl)c1 ZINC000012597925 195043981 /nfs/dbraw/zinc/04/39/81/195043981.db2.gz KLAYOVYQROIWDO-UHFFFAOYSA-N 0 0 454.918 3.254 50 5 JGBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OCC(=O)Nc1c(C)cc(C)cc1C ZINC000012634463 195066077 /nfs/dbraw/zinc/06/60/77/195066077.db2.gz QPPKUPWYMDCRFB-HNNXBMFYSA-N 0 0 463.512 3.146 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)CC1 ZINC000012730906 195098720 /nfs/dbraw/zinc/09/87/20/195098720.db2.gz XDSZGFJFRFVNPZ-UHFFFAOYSA-N 0 0 459.355 3.450 50 5 JGBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000012768535 195115979 /nfs/dbraw/zinc/11/59/79/195115979.db2.gz MRFCOCPSGWADKW-LBPRGKRZSA-N 0 0 490.494 3.015 50 5 JGBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000012805147 195141064 /nfs/dbraw/zinc/14/10/64/195141064.db2.gz FNVIPSDJABHQJL-FQEVSTJZSA-N 0 0 459.528 3.301 50 5 JGBARN O=C(NC(=S)Nc1ccccc1OC(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012855523 195157384 /nfs/dbraw/zinc/15/73/84/195157384.db2.gz XQAQAUVMPAUQBE-UHFFFAOYSA-N 0 0 452.439 3.160 50 5 JGBARN O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646258 195194963 /nfs/dbraw/zinc/19/49/63/195194963.db2.gz AZYLDKJCSVWRQT-UHFFFAOYSA-N 0 0 463.881 3.372 50 5 JGBARN CCOC(=O)CSc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1[N+](=O)[O-] ZINC000020664120 195197450 /nfs/dbraw/zinc/19/74/50/195197450.db2.gz FSQQXZHFQXIUMW-UHFFFAOYSA-N 0 0 459.524 3.221 50 5 JGBARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2nc(C)nc(N3CCOCC3)c12 ZINC000020741169 195214543 /nfs/dbraw/zinc/21/45/43/195214543.db2.gz SMEWEWLMSZUEBE-UHFFFAOYSA-N 0 0 482.566 3.015 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@@H](/C=C/c2ccccc2)OCC3)c(=O)n(C)c1=O ZINC000020890412 195236966 /nfs/dbraw/zinc/23/69/66/195236966.db2.gz JNFLPLICECYKHX-TZZQJPOUSA-N 0 0 458.474 3.399 50 5 JGBARN COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000021281917 195293068 /nfs/dbraw/zinc/29/30/68/195293068.db2.gz PBCVUFRDAHBQEL-UHFFFAOYSA-N 0 0 451.460 3.494 50 5 JGBARN Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000058169059 195370573 /nfs/dbraw/zinc/37/05/73/195370573.db2.gz SGDNTSMOTWUCIB-UHFFFAOYSA-N 0 0 454.918 3.337 50 5 JGBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(Cl)c2)c(=O)n1CC1CC1 ZINC000096280801 130026297 /nfs/dbraw/zinc/02/62/97/130026297.db2.gz QGTTVSIFXNLLNA-UHFFFAOYSA-N 0 0 451.870 3.369 50 5 JGBARN Cc1ccc2c(c1)c(=O)n(-c1cccc([N+](=O)[O-])c1)c(=O)n2CC(=O)N[C@@H](C)c1ccccc1 ZINC000096289197 130034886 /nfs/dbraw/zinc/03/48/86/130034886.db2.gz OBPQIIGBCFXQOY-KRWDZBQOSA-N 0 0 458.474 3.246 50 5 JGBARN CCS(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2[N+](=O)[O-])CC1 ZINC000096317604 130061731 /nfs/dbraw/zinc/06/17/31/130061731.db2.gz YCQAJMVYPSGPPB-UHFFFAOYSA-N 0 0 481.578 3.423 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N/C(=O)c1ccc(F)cc1 ZINC000102919085 130389700 /nfs/dbraw/zinc/38/97/00/130389700.db2.gz JIQCMNBBQRHDDF-BYNJWEBRSA-N 0 0 492.507 3.051 50 5 JGBARN O=C(CN(CNc1cccc([N+](=O)[O-])c1)S(=O)(=O)C12CCN(CC1)CC2)c1ccc(Cl)cc1 ZINC000009086669 518198509 /nfs/dbraw/zinc/19/85/09/518198509.db2.gz VBRLXUVWTUJKAT-UHFFFAOYSA-N 0 0 492.985 3.371 50 5 JGBARN CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1nc2ccccc2[nH]1 ZINC000016737866 519821702 /nfs/dbraw/zinc/82/17/02/519821702.db2.gz YXWORGFNUWOICW-FQEVSTJZSA-N 0 0 459.528 3.301 50 5 JGBARN CCOc1cc(-c2cc(N)n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc(OCC)c1OCC ZINC000020320528 520612348 /nfs/dbraw/zinc/61/23/48/520612348.db2.gz VRKKLNKOLNBCRP-UHFFFAOYSA-N 0 0 476.511 3.474 50 5 JGBARN CCOc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000014359438 521058944 /nfs/dbraw/zinc/05/89/44/521058944.db2.gz PIKQIBVNUUBZFP-UHFFFAOYSA-N 0 0 474.473 3.428 50 5 JGBARN CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 ZINC000002867117 521074120 /nfs/dbraw/zinc/07/41/20/521074120.db2.gz GDALRYULFCCORR-UHFFFAOYSA-N 0 0 484.538 3.342 50 5 JGBARN COC(=O)c1cn(C(=O)CCCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000002863155 522310220 /nfs/dbraw/zinc/31/02/20/522310220.db2.gz MEKPRGVKXIWYKY-UHFFFAOYSA-N 0 0 459.480 3.077 50 5 JGBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl ZINC000004125266 523650904 /nfs/dbraw/zinc/65/09/04/523650904.db2.gz BAMKLUKEIGQQCW-UHFFFAOYSA-N 0 0 460.918 3.056 50 5 JGBARN COc1ccc(CN2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000020388756 524030785 /nfs/dbraw/zinc/03/07/85/524030785.db2.gz ZZXAAKVYTVANAU-UHFFFAOYSA-N 0 0 467.569 3.119 50 5 JGBARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012521691 524278707 /nfs/dbraw/zinc/27/87/07/524278707.db2.gz LJWHNNJIFOSYGH-QGZVFWFLSA-N 0 0 473.961 3.130 50 5 JGBARN C[C@H]1CN(Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C[C@H](C)O1 ZINC000020403601 524647936 /nfs/dbraw/zinc/64/79/36/524647936.db2.gz RPNKQPMXVQJZQD-OALUTQOASA-N 0 0 458.562 3.100 50 5 JGBARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)CC3)CC2=O)cc1 ZINC000009668535 524984057 /nfs/dbraw/zinc/98/40/57/524984057.db2.gz AYBBRJSUTYCAMV-QGZVFWFLSA-N 0 0 468.485 3.273 50 5 JGBARN Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000012517240 525042740 /nfs/dbraw/zinc/04/27/40/525042740.db2.gz IJRCTDWSOTWNSC-QGZVFWFLSA-N 0 0 473.961 3.164 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 ZINC000043759557 525216823 /nfs/dbraw/zinc/21/68/23/525216823.db2.gz WWVKCDGEUZEJQU-WVWKGNOCSA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 ZINC000043759556 525385107 /nfs/dbraw/zinc/38/51/07/525385107.db2.gz WWVKCDGEUZEJQU-IMEWXKHHSA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000020415238 525465032 /nfs/dbraw/zinc/46/50/32/525465032.db2.gz QHPXVRMINPQFAP-UHFFFAOYSA-N 0 0 465.466 3.007 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 ZINC000016426192 525569389 /nfs/dbraw/zinc/56/93/89/525569389.db2.gz ZTJNATYHCOWMFZ-UHFFFAOYSA-N 0 0 468.539 3.047 50 5 JGBARN Cc1cc(=O)c(C(=O)N[C@@H](c2nccn2C)c2ccc(Cl)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021601027 526130762 /nfs/dbraw/zinc/13/07/62/526130762.db2.gz KVYKKOYEXDVNSE-HXUWFJFHSA-N 0 0 478.896 3.355 50 5 JGBARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000024974013 526216772 /nfs/dbraw/zinc/21/67/72/526216772.db2.gz FSYGFTYRNIRDFR-LBPRGKRZSA-N 0 0 475.299 3.193 50 5 JGBARN O=C(NCc1ccccc1)C(=Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)NCc1ccccc1 ZINC000033466958 526730699 /nfs/dbraw/zinc/73/06/99/526730699.db2.gz COFJBWLZCCOFFW-UHFFFAOYSA-N 0 0 459.458 3.340 50 5 JGBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000004144134 526750525 /nfs/dbraw/zinc/75/05/25/526750525.db2.gz IANUYJBASOIOGK-UHFFFAOYSA-N 0 0 475.343 3.156 50 5 JGBARN Cc1onc(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022743587 526855932 /nfs/dbraw/zinc/85/59/32/526855932.db2.gz FDHYGCAQPOCLOK-UHFFFAOYSA-N 0 0 486.286 3.396 50 5 JGBARN O=C1CN(Cc2ccncc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008742634 527005548 /nfs/dbraw/zinc/00/55/48/527005548.db2.gz DPSXPPAXLRFTCM-RCZVLFRGSA-N 0 0 467.485 3.356 50 5 JGBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 ZINC000020364030 527138162 /nfs/dbraw/zinc/13/81/62/527138162.db2.gz SKOCBKWSBBOSBC-HXUWFJFHSA-N 0 0 469.881 3.232 50 5 JGBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n1C ZINC000012427682 527316923 /nfs/dbraw/zinc/31/69/23/527316923.db2.gz XQKSPOHKDKSGDS-UHFFFAOYSA-N 0 0 487.876 3.175 50 5 JGBARN O=[N+]([O-])c1c2nonc2c(N(CCO)Cc2ccccc2)cc1N(CCO)Cc1ccccc1 ZINC000022589896 527322701 /nfs/dbraw/zinc/32/27/01/527322701.db2.gz DAXGAIQUHFGBJU-UHFFFAOYSA-N 0 0 463.494 3.129 50 5 JGBARN O=c1/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 ZINC000016734196 527433290 /nfs/dbraw/zinc/43/32/90/527433290.db2.gz BZDBCHPPWBUUAK-YBCYLVPRSA-N 0 0 474.454 3.379 50 5 JGBARN O=C(Nc1ccccc1[N+](=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000016134063 527436897 /nfs/dbraw/zinc/43/68/97/527436897.db2.gz PWALJXRCDDFTEV-HXUWFJFHSA-N 0 0 460.402 3.349 50 5 JGBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000675433 553749266 /nfs/dbraw/zinc/74/92/66/553749266.db2.gz PFIMQRLHVIXYKP-UHFFFAOYSA-N 0 0 455.492 3.433 50 5 JGBARN O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000000822836 553786966 /nfs/dbraw/zinc/78/69/66/553786966.db2.gz DWQBMHNLPUYCQJ-CVQXOBEKSA-N 0 0 496.475 3.213 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C)CCCC2 ZINC000000845119 553795400 /nfs/dbraw/zinc/79/54/00/553795400.db2.gz BWTKHVKHLBPSSD-UHFFFAOYSA-N 0 0 457.306 3.228 50 5 JGBARN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc([N+](=O)[O-])c1 ZINC000001154659 553918273 /nfs/dbraw/zinc/91/82/73/553918273.db2.gz BUMOSSVHBFNPNZ-UHFFFAOYSA-N 0 0 487.465 3.339 50 5 JGBARN Cc1nc2c3c4c(sc3n3c(SCC(=O)Nc5nccs5)nnc3n2n1)COC(C)(C)C4 ZINC000002426830 554201978 /nfs/dbraw/zinc/20/19/78/554201978.db2.gz UVKRQBZTWHQZLB-UHFFFAOYSA-N 0 0 486.608 3.334 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1 ZINC000002620610 554245439 /nfs/dbraw/zinc/24/54/39/554245439.db2.gz SNHGYKPURNCBCB-UHFFFAOYSA-N 0 0 490.567 3.157 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000002630454 554252640 /nfs/dbraw/zinc/25/26/40/554252640.db2.gz HAJUXTHUZQLRTK-UHFFFAOYSA-N 0 0 485.474 3.200 50 5 JGBARN O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)OCCOc1ccc(Br)cc1 ZINC000002641278 554260358 /nfs/dbraw/zinc/26/03/58/554260358.db2.gz SZMPLBNXVPAJQO-UHFFFAOYSA-N 0 0 457.664 3.363 50 5 JGBARN CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2n1 ZINC000002704550 554294877 /nfs/dbraw/zinc/29/48/77/554294877.db2.gz GBMISKSYWQBYEJ-NDENLUEZSA-N 0 0 474.454 3.459 50 5 JGBARN CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1cccc(C)c1 ZINC000002724055 554310150 /nfs/dbraw/zinc/31/01/50/554310150.db2.gz XTGSVGNMKBYRMU-UHFFFAOYSA-N 0 0 455.496 3.069 50 5 JGBARN Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccc(COc2ccc(I)cc2)o1 ZINC000002794808 554350200 /nfs/dbraw/zinc/35/02/00/554350200.db2.gz NWBODJHHBOOHQJ-UHFFFAOYSA-N 0 0 496.261 3.306 50 5 JGBARN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000002826958 554366690 /nfs/dbraw/zinc/36/66/90/554366690.db2.gz HLFCBTZHWIPGBM-UHFFFAOYSA-N 0 0 468.539 3.484 50 5 JGBARN O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 ZINC000002828455 554367393 /nfs/dbraw/zinc/36/73/93/554367393.db2.gz BZDBCHPPWBUUAK-WKRCLWGVSA-N 0 0 474.454 3.379 50 5 JGBARN CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2C1=O ZINC000002880190 554402062 /nfs/dbraw/zinc/40/20/62/554402062.db2.gz IGNHONJCTHAYDL-UHFFFAOYSA-N 0 0 450.432 3.207 50 5 JGBARN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1C ZINC000002996573 554421569 /nfs/dbraw/zinc/42/15/69/554421569.db2.gz SXRUZFNJYAEWKS-UHFFFAOYSA-N 0 0 465.509 3.445 50 5 JGBARN O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000004126380 554475698 /nfs/dbraw/zinc/47/56/98/554475698.db2.gz LDTVJTOVPUFLCZ-UHFFFAOYSA-N 0 0 498.483 3.251 50 5 JGBARN CCOCCCNC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000006143826 554509580 /nfs/dbraw/zinc/50/95/80/554509580.db2.gz WZDUYIVJKIVFSK-UHFFFAOYSA-N 0 0 475.505 3.051 50 5 JGBARN CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006286589 554527041 /nfs/dbraw/zinc/52/70/41/554527041.db2.gz FGWGHOVFWCQTJR-UHFFFAOYSA-N 0 0 452.540 3.314 50 5 JGBARN COc1ccc(CCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1OC ZINC000008398238 554573117 /nfs/dbraw/zinc/57/31/17/554573117.db2.gz MIZGWAAKOTUWFO-UHFFFAOYSA-N 0 0 499.545 3.166 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@H](C)CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008398967 554574009 /nfs/dbraw/zinc/57/40/09/554574009.db2.gz FMQBCCSWISTOPC-LLVKDONJSA-N 0 0 451.867 3.461 50 5 JGBARN CCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n21)[C@H]1CCS(=O)(=O)C1 ZINC000008760708 554661441 /nfs/dbraw/zinc/66/14/41/554661441.db2.gz JQFTXJBXUWYCBY-HNNXBMFYSA-N 0 0 454.577 3.163 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000008781024 554677943 /nfs/dbraw/zinc/67/79/43/554677943.db2.gz WFWYVXGQBXZCCW-UHFFFAOYSA-N 0 0 472.445 3.083 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008809393 554687995 /nfs/dbraw/zinc/68/79/95/554687995.db2.gz HHWFQRNCILLGMI-BUDOKORBSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008951189 554833753 /nfs/dbraw/zinc/83/37/53/554833753.db2.gz SASHCWWFWKGBAE-AHKWOKPRSA-N 0 0 475.526 3.372 50 5 JGBARN O=C(NCCCCOc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009112194 554899701 /nfs/dbraw/zinc/89/97/01/554899701.db2.gz XHDIXJBJROGUQO-UHFFFAOYSA-N 0 0 496.973 3.123 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1 ZINC000009125266 554917587 /nfs/dbraw/zinc/91/75/87/554917587.db2.gz AXYBYNQDGLJROU-UHFFFAOYSA-N 0 0 475.523 3.182 50 5 JGBARN COC(=O)c1c(C)c2ccccc2nc1COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009127271 554922103 /nfs/dbraw/zinc/92/21/03/554922103.db2.gz GJLPKRDTNZNKTE-UHFFFAOYSA-N 0 0 465.462 3.432 50 5 JGBARN CC(C)CCN1C(=O)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2C1=O ZINC000009128204 554924516 /nfs/dbraw/zinc/92/45/16/554924516.db2.gz WMCVYNAXVRLEKU-UHFFFAOYSA-N 0 0 454.435 3.460 50 5 JGBARN C[C@H](OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009128722 554925875 /nfs/dbraw/zinc/92/58/75/554925875.db2.gz XZAAAIOERMPTDG-AWEZNQCLSA-N 0 0 450.451 3.215 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N(C)CCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1 ZINC000009130998 554931224 /nfs/dbraw/zinc/93/12/24/554931224.db2.gz DUSMRIBYAHDQJL-UHFFFAOYSA-N 0 0 451.545 3.321 50 5 JGBARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009138261 554933386 /nfs/dbraw/zinc/93/33/86/554933386.db2.gz YBPLJULIMDRHCM-JXFKEZNVSA-N 0 0 457.483 3.094 50 5 JGBARN CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@@H]1c1ccccc1 ZINC000009190197 554962258 /nfs/dbraw/zinc/96/22/58/554962258.db2.gz CVEMJILOHWSCIO-WMZHIEFXSA-N 0 0 450.520 3.111 50 5 JGBARN CNc1ccc(S(=O)(=O)NCC(=O)OCc2csc(-c3ccccc3Cl)n2)cc1[N+](=O)[O-] ZINC000009218596 554987419 /nfs/dbraw/zinc/98/74/19/554987419.db2.gz BEBLMHQFIMNFOJ-UHFFFAOYSA-N 0 0 496.954 3.435 50 5 JGBARN COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000009262124 555037106 /nfs/dbraw/zinc/03/71/06/555037106.db2.gz HFCSLAKISSAMQR-CQSZACIVSA-N 0 0 484.538 3.262 50 5 JGBARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC ZINC000009335342 555102966 /nfs/dbraw/zinc/10/29/66/555102966.db2.gz FCXPJJRMIOLKKL-UHFFFAOYSA-N 0 0 493.567 3.131 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009345906 555112139 /nfs/dbraw/zinc/11/21/39/555112139.db2.gz XHXIIRAEARULII-QGZVFWFLSA-N 0 0 453.314 3.187 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@@H](c2cccc(O)c2)OCC3(C)C)c(=O)n(C)c1=O ZINC000009348446 555114726 /nfs/dbraw/zinc/11/47/26/555114726.db2.gz QPPHIVHLSKDVQU-JOCHJYFZSA-N 0 0 476.489 3.174 50 5 JGBARN CCOCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009350720 555117147 /nfs/dbraw/zinc/11/71/47/555117147.db2.gz AOSWPMGFVWOZOG-ZJSXRUAMSA-N 0 0 462.506 3.188 50 5 JGBARN COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)c1 ZINC000009371529 555133345 /nfs/dbraw/zinc/13/33/45/555133345.db2.gz WWVVEOHUGHXFIG-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN Cc1cc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])cc1C ZINC000009403497 555161795 /nfs/dbraw/zinc/16/17/95/555161795.db2.gz BWMRZHWPYACZNB-UHFFFAOYSA-N 0 0 489.550 3.490 50 5 JGBARN O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000009428053 555193631 /nfs/dbraw/zinc/19/36/31/555193631.db2.gz FLQICPGERWZTIM-GFCCVEGCSA-N 0 0 497.982 3.358 50 5 JGBARN COc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br ZINC000009465667 555240371 /nfs/dbraw/zinc/24/03/71/555240371.db2.gz ILHQLQUCPMWZQA-UHFFFAOYSA-N 0 0 499.748 3.029 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000009469130 555250523 /nfs/dbraw/zinc/25/05/23/555250523.db2.gz AZMSTQWZUBMWHD-UHFFFAOYSA-N 0 0 452.511 3.091 50 5 JGBARN CC(C)CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000009493088 555274328 /nfs/dbraw/zinc/27/43/28/555274328.db2.gz AAGFKMOTVITAQH-UHFFFAOYSA-N 0 0 484.527 3.186 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(Br)cc1F ZINC000009500071 555284714 /nfs/dbraw/zinc/28/47/14/555284714.db2.gz NUSOIBHWAJTACX-UHFFFAOYSA-N 0 0 461.265 3.310 50 5 JGBARN COC[C@@H](C)n1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009508031 555293745 /nfs/dbraw/zinc/29/37/45/555293745.db2.gz PJEXGOWLCLCIJK-CYBMUJFWSA-N 0 0 458.496 3.252 50 5 JGBARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1 ZINC000009510064 555299008 /nfs/dbraw/zinc/29/90/08/555299008.db2.gz LGJGMTWKZNWTDW-UHFFFAOYSA-N 0 0 490.567 3.157 50 5 JGBARN CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009510281 555299682 /nfs/dbraw/zinc/29/96/82/555299682.db2.gz KDMCSTUQWOBUAL-QGZVFWFLSA-N 0 0 492.575 3.247 50 5 JGBARN O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009511191 555300549 /nfs/dbraw/zinc/30/05/49/555300549.db2.gz GGRZFGBLJTWPJW-UHFFFAOYSA-N 0 0 464.356 3.278 50 5 JGBARN CCOc1ccc2nc(NC(=O)COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2c1 ZINC000009661721 555365784 /nfs/dbraw/zinc/36/57/84/555365784.db2.gz MHMMCJOHKDJCTP-UHFFFAOYSA-N 0 0 486.506 3.235 50 5 JGBARN COc1ccccc1CNC(=O)COC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009662930 555370077 /nfs/dbraw/zinc/37/00/77/555370077.db2.gz HOYXPAWWEWGXBS-LBPRGKRZSA-N 0 0 455.389 3.282 50 5 JGBARN Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000009578480 555379888 /nfs/dbraw/zinc/37/98/88/555379888.db2.gz YIXUDZCLOLPBCO-UHFFFAOYSA-N 0 0 491.533 3.044 50 5 JGBARN CCCCn1c(COc2ccc([N+](=O)[O-])cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009584724 555393652 /nfs/dbraw/zinc/39/36/52/555393652.db2.gz QEJSHFQONDQTNT-UHFFFAOYSA-N 0 0 474.539 3.345 50 5 JGBARN CCn1cc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccc(C)nc21 ZINC000009683226 555410973 /nfs/dbraw/zinc/41/09/73/555410973.db2.gz BSIADVRPYDFKLY-GFCCVEGCSA-N 0 0 458.858 3.470 50 5 JGBARN COc1ccc(C2=NN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H](c3ccco3)C2)cc1 ZINC000009703441 555428269 /nfs/dbraw/zinc/42/82/69/555428269.db2.gz LBZGZVLZOXCAJD-FQEVSTJZSA-N 0 0 474.429 3.170 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000009612408 555445563 /nfs/dbraw/zinc/44/55/63/555445563.db2.gz GYOCCNPXVPSCMW-UHFFFAOYSA-N 0 0 451.435 3.412 50 5 JGBARN COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-] ZINC000009716600 555450033 /nfs/dbraw/zinc/45/00/33/555450033.db2.gz YTJLJDXKUXPBRY-UHFFFAOYSA-N 0 0 483.568 3.277 50 5 JGBARN COC(=O)c1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000019855856 555513382 /nfs/dbraw/zinc/51/33/82/555513382.db2.gz DJNBJZXYVHOLCS-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000019858483 555519271 /nfs/dbraw/zinc/51/92/71/555519271.db2.gz CDEOTIRNCQTTAU-JOCHJYFZSA-N 0 0 499.955 3.242 50 5 JGBARN O=C(N[C@H](N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000020114031 555651684 /nfs/dbraw/zinc/65/16/84/555651684.db2.gz AWLFUXYCWBIUCE-BBEJJTJUSA-N 0 0 485.755 3.302 50 5 biogenic JGBARN CC1=C[C@](O)(C(F)(F)F)N(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)N1 ZINC000013958080 555661750 /nfs/dbraw/zinc/66/17/50/555661750.db2.gz YBUILCGIHSEOCU-HNNXBMFYSA-N 0 0 476.209 3.075 50 5 JGBARN O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c2c1Nc1nnnn1[C@@H]2c1cccc(Br)c1 ZINC000010296424 555675763 /nfs/dbraw/zinc/67/57/63/555675763.db2.gz GPJSLNZXAQDJIY-MRXNPFEDSA-N 0 0 467.243 3.201 50 5 JGBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)n(C)n1 ZINC000020214701 555710763 /nfs/dbraw/zinc/71/07/63/555710763.db2.gz BABXAZKWGLEFCO-UHFFFAOYSA-N 0 0 455.422 3.356 50 5 JGBARN CCOc1cc(-c2cc(N)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc(OCC)c1OCC ZINC000020320532 555770495 /nfs/dbraw/zinc/77/04/95/555770495.db2.gz ZIFCKXNHHSGBRH-UHFFFAOYSA-N 0 0 476.511 3.474 50 5 JGBARN COCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000020576023 555830650 /nfs/dbraw/zinc/83/06/50/555830650.db2.gz KQGHWVGUQVSYRD-UHFFFAOYSA-N 0 0 473.530 3.271 50 5 JGBARN Cn1c(CCC(=O)OCc2cccc([N+](=O)[O-])c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000021972171 555858210 /nfs/dbraw/zinc/85/82/10/555858210.db2.gz BOELSMLRTSKCOQ-UHFFFAOYSA-N 0 0 486.550 3.332 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000015018587 555859392 /nfs/dbraw/zinc/85/93/92/555859392.db2.gz LWMITAPCUBJHDQ-FBHQFGEZSA-N 0 0 493.541 3.105 50 5 JGBARN COc1cccc([C@@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)c1 ZINC000015109220 555878286 /nfs/dbraw/zinc/87/82/86/555878286.db2.gz XIFAUVDVCBZNHI-QHCPKHFHSA-N 0 0 476.489 3.051 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000015123544 555878920 /nfs/dbraw/zinc/87/89/20/555878920.db2.gz BRYHNZKQNJUDLF-UHFFFAOYSA-N 0 0 462.528 3.137 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000022258575 555905933 /nfs/dbraw/zinc/90/59/33/555905933.db2.gz OZIODIWMKNRWLJ-BUDOKORBSA-N 0 0 483.933 3.360 50 5 JGBARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(CO)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000015660069 555923065 /nfs/dbraw/zinc/92/30/65/555923065.db2.gz XPXNMERTJSXRAU-FGEXJBCWSA-N 0 0 456.454 3.147 50 5 JGBARN O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012541079 556014835 /nfs/dbraw/zinc/01/48/35/556014835.db2.gz LOQQJJMQTGQYSA-UHFFFAOYSA-N 0 0 491.529 3.080 50 5 JGBARN CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)sc2c1CC[C@@H](C)C2 ZINC000023291548 556038035 /nfs/dbraw/zinc/03/80/35/556038035.db2.gz QJUUMTKXGLMSBR-LLVKDONJSA-N 0 0 490.490 3.482 50 5 JGBARN CC(C)[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000012558571 556048292 /nfs/dbraw/zinc/04/82/92/556048292.db2.gz MPDBVFNCLHYIFD-HXUWFJFHSA-N 0 0 472.508 3.303 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015881683 556053885 /nfs/dbraw/zinc/05/38/85/556053885.db2.gz GSGFCOYACDNHQT-NRFANRHFSA-N 0 0 456.524 3.030 50 5 JGBARN Cc1cc(C)c(C)c(OCCCNC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000012568827 556069997 /nfs/dbraw/zinc/06/99/97/556069997.db2.gz WPHOBGZTWZFGQU-UHFFFAOYSA-N 0 0 490.582 3.005 50 5 JGBARN O=C1CN(CCCn2ccnc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000016042276 556121804 /nfs/dbraw/zinc/12/18/04/556121804.db2.gz TZWXERXTGQRKCD-RCZVLFRGSA-N 0 0 484.516 3.048 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)ccc2Cl)C[C@H](C)O1 ZINC000016044615 556124950 /nfs/dbraw/zinc/12/49/50/556124950.db2.gz PSMCFCYEOMFEAO-OKILXGFUSA-N 0 0 468.915 3.403 50 5 JGBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012923583 556142163 /nfs/dbraw/zinc/14/21/63/556142163.db2.gz LEXBEJMWAZMLMT-UHFFFAOYSA-N 0 0 463.943 3.274 50 5 JGBARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000016590183 556145497 /nfs/dbraw/zinc/14/54/97/556145497.db2.gz XXDWSBLQMMFXGA-UHFFFAOYSA-N 0 0 454.405 3.310 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCc2ccc(C(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1 ZINC000024707021 556146228 /nfs/dbraw/zinc/14/62/28/556146228.db2.gz YQIOPURFCFTSDZ-UHFFFAOYSA-N 0 0 461.540 3.440 50 5 JGBARN O=C(OCC[C@H]1Oc2cc([N+](=O)[O-])ccc2NC1=O)c1ccc(I)cc1 ZINC000012957518 556161973 /nfs/dbraw/zinc/16/19/73/556161973.db2.gz ZTYQPBAIBYKVLI-CQSZACIVSA-N 0 0 468.203 3.146 50 5 JGBARN O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000013038243 556235730 /nfs/dbraw/zinc/23/57/30/556235730.db2.gz MGDBLSHRDNSNGA-UHFFFAOYSA-N 0 0 491.913 3.338 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4cccc([N+](=O)[O-])c4)o3)CC2)cc1C ZINC000013038453 556236391 /nfs/dbraw/zinc/23/63/91/556236391.db2.gz VSGOFEROYVCENZ-UHFFFAOYSA-N 0 0 485.522 3.301 50 5 JGBARN O=C(N[C@@H](N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000026841626 556264524 /nfs/dbraw/zinc/26/45/24/556264524.db2.gz VQDVFLSYKFJCOM-QUJCMNEKSA-N 0 0 485.755 3.302 50 5 biogenic JGBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000018023286 556277665 /nfs/dbraw/zinc/27/76/65/556277665.db2.gz IEMYXSMWOYTNJU-CADBVGFASA-N 0 0 485.283 3.499 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000018098588 556287374 /nfs/dbraw/zinc/28/73/74/556287374.db2.gz UHBWMFJLDKFMTC-BQJUDKOJSA-N 0 0 460.490 3.397 50 5 JGBARN CCOC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1 ZINC000030547909 556366629 /nfs/dbraw/zinc/36/66/29/556366629.db2.gz UYOPVWHHMAQQGF-CQSZACIVSA-N 0 0 458.437 3.131 50 5 JGBARN Cc1ccc(-c2noc([C@H](C)N3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)n2)cc1 ZINC000031583975 556399873 /nfs/dbraw/zinc/39/98/73/556399873.db2.gz DERGITLWRTXTEE-KRWDZBQOSA-N 0 0 471.539 3.329 50 5 JGBARN C[C@H](NC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)c1cc2ccccc2o1 ZINC000032831865 556506308 /nfs/dbraw/zinc/50/63/08/556506308.db2.gz WJJDCKCJFIXZLN-AWEZNQCLSA-N 0 0 458.434 3.114 50 5 JGBARN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)N1CC=C(c3c[nH]c4ncccc34)CC1)OCCCO2 ZINC000032900112 556527651 /nfs/dbraw/zinc/52/76/51/556527651.db2.gz GFVQOBZTIOYSHD-UHFFFAOYSA-N 0 0 456.480 3.110 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1 ZINC000008691683 562954158 /nfs/dbraw/zinc/95/41/58/562954158.db2.gz GTHXGVLCYGXNAU-UHFFFAOYSA-N 0 0 498.521 3.021 50 5 aggregator JGBARN O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1 ZINC000055219910 563206028 /nfs/dbraw/zinc/20/60/28/563206028.db2.gz IDCJTPUVCWODTB-UHFFFAOYSA-N 0 0 463.519 3.137 50 5 aggregator JGBARN COc1ccccc1N1CCN(Cc2cc(=O)c(OCc3cccc([N+](=O)[O-])c3)co2)CC1 ZINC000056949890 569593113 /nfs/dbraw/zinc/59/31/13/569593113.db2.gz PGZXVUPWLFEMSL-UHFFFAOYSA-N 0 0 451.479 3.458 50 5 JGBARN COc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1S(=O)(=O)N1CCCC1 ZINC000032962498 569602993 /nfs/dbraw/zinc/60/29/93/569602993.db2.gz XOVTTWZFUJDQMM-UHFFFAOYSA-N 0 0 462.509 3.250 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2cccs2)CC1 ZINC000032987937 569609684 /nfs/dbraw/zinc/60/96/84/569609684.db2.gz ZAZZKTPZJFRIOB-UHFFFAOYSA-N 0 0 489.579 3.249 50 5 JGBARN Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000062656930 569614198 /nfs/dbraw/zinc/61/41/98/569614198.db2.gz ODADTVVUAADMAP-INIZCTEOSA-N 0 0 480.974 3.199 50 5 JGBARN CCOc1ccccc1[C@@H]1OCCn2c(-c3ccc(C)c([N+](=O)[O-])c3)c3c(c21)n(C)c(=O)n(C)c3=O ZINC000064787646 569627994 /nfs/dbraw/zinc/62/79/94/569627994.db2.gz YJPYJZCRPKEFEI-DEOSSOPVSA-N 0 0 490.516 3.441 50 5 JGBARN Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2ccc(F)cc2)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787632 569627998 /nfs/dbraw/zinc/62/79/98/569627998.db2.gz SDTJOVKVIWNNGM-JOCHJYFZSA-N 0 0 464.453 3.181 50 5 JGBARN COc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cccc([N+](=O)[O-])c2)CC3)cc1 ZINC000034755649 569656046 /nfs/dbraw/zinc/65/60/46/569656046.db2.gz XITBZQACPSOXOC-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN COc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)cc1 ZINC000034755654 569656052 /nfs/dbraw/zinc/65/60/52/569656052.db2.gz MALWNPCCSZFNID-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286387 569683858 /nfs/dbraw/zinc/68/38/58/569683858.db2.gz VCEQXBKFVCWFIH-QFIPXVFZSA-N 0 0 499.955 3.242 50 5 JGBARN CC(=O)N1CCN(c2ccc(C(=O)NC[C@H](c3cccc(Cl)c3)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000071892161 569699152 /nfs/dbraw/zinc/69/91/52/569699152.db2.gz BOLPGMMVXVLHNE-XMMPIXPASA-N 0 0 499.999 3.484 50 5 JGBARN COC(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc([N+](=O)[O-])c1 ZINC000089404332 569718276 /nfs/dbraw/zinc/71/82/76/569718276.db2.gz CXCJUWYKRGYYOO-UHFFFAOYSA-N 0 0 461.496 3.198 50 5 JGBARN O=C(CN1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1)Nc1ccccc1C(F)(F)F ZINC000095356689 569722766 /nfs/dbraw/zinc/72/27/66/569722766.db2.gz ORBSQFUHUFELJF-UHFFFAOYSA-N 0 0 462.432 3.177 50 5 JGBARN O=C(NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O)c1ccc(O)cc1 ZINC000095470758 569723329 /nfs/dbraw/zinc/72/33/29/569723329.db2.gz CPJVYNPMCCIXBL-UHFFFAOYSA-N 0 0 456.208 3.157 50 5 JGBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C(C)C ZINC000035945771 569732985 /nfs/dbraw/zinc/73/29/85/569732985.db2.gz JFVNBDDWXIKQTO-IBGZPJMESA-N 0 0 458.540 3.465 50 5 JGBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)NC(C)C ZINC000035945956 569733176 /nfs/dbraw/zinc/73/31/76/569733176.db2.gz NWFZBJWTLUFPRN-LJQANCHMSA-N 0 0 473.555 3.400 50 5 JGBARN CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945957 569733188 /nfs/dbraw/zinc/73/31/88/569733188.db2.gz OLQZNVNPRPQAIT-IBGZPJMESA-N 0 0 473.555 3.402 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)C1CC1 ZINC000035960299 569736325 /nfs/dbraw/zinc/73/63/25/569736325.db2.gz XMGSRQJHVYPYNK-QHCPKHFHSA-N 0 0 480.521 3.166 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(N)=O)nn1-c1cccc(C)c1C ZINC000096203846 569737769 /nfs/dbraw/zinc/73/77/69/569737769.db2.gz RZXJDUYFHVJNQG-UHFFFAOYSA-N 0 0 487.538 3.285 50 5 JGBARN CCCNC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000096203886 569737849 /nfs/dbraw/zinc/73/78/49/569737849.db2.gz CSNPCJKQGAXKPG-UHFFFAOYSA-N 0 0 479.559 3.397 50 5 JGBARN COCCOc1nc(-c2ccco2)n(-c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)n1 ZINC000096278475 569739922 /nfs/dbraw/zinc/73/99/22/569739922.db2.gz QVVUBCVUJBMKIV-UHFFFAOYSA-N 0 0 479.449 3.478 50 5 JGBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000097653606 569745511 /nfs/dbraw/zinc/74/55/11/569745511.db2.gz RYEYZQCSDVMWJP-PNQPDEHRSA-N 0 0 450.451 3.291 50 5 JGBARN CCOc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 ZINC000100129413 569753408 /nfs/dbraw/zinc/75/34/08/569753408.db2.gz WRJJQFVUJWHXSA-FQEVSTJZSA-N 0 0 492.454 3.466 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100557096 569764425 /nfs/dbraw/zinc/76/44/25/569764425.db2.gz YTTIYTNAKBUMHS-UHFFFAOYSA-N 0 0 483.528 3.211 50 5 JGBARN Nc1cccc(C(=O)[C@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1 ZINC000100742325 569768471 /nfs/dbraw/zinc/76/84/71/569768471.db2.gz WQUGNUJNXOXSSG-KNQAVFIVSA-N 0 0 459.414 3.095 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N/C(=O)c1ccc(C(F)(F)F)cc1 ZINC000100823291 569771620 /nfs/dbraw/zinc/77/16/20/569771620.db2.gz QJRWWNMHCFYODL-TURZUDJPSA-N 0 0 470.407 3.123 50 5 JGBARN Cc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100851358 569772242 /nfs/dbraw/zinc/77/22/42/569772242.db2.gz MVYVYNLUIBZJPY-UHFFFAOYSA-N 0 0 456.527 3.318 50 5 JGBARN Cc1ccc(Cn2c(=N)c(C(=O)NCCc3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100851383 569772255 /nfs/dbraw/zinc/77/22/55/569772255.db2.gz BEWKYZXROMRRPF-UHFFFAOYSA-N 0 0 463.541 3.458 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1 ZINC000100848271 569772300 /nfs/dbraw/zinc/77/23/00/569772300.db2.gz JRJHMDNBTYHLDX-LJQANCHMSA-N 0 0 481.560 3.215 50 5 JGBARN COCCNc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1[N+](=O)[O-] ZINC000036437599 569775724 /nfs/dbraw/zinc/77/57/24/569775724.db2.gz WIXGJMIUZNWLAR-UHFFFAOYSA-N 0 0 488.566 3.031 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036550270 569776356 /nfs/dbraw/zinc/77/63/56/569776356.db2.gz ONSLGYPPXYOJSG-UWUFEASWSA-N 0 0 458.474 3.374 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1CCCOC(C)C)c2=O ZINC000101088893 569782143 /nfs/dbraw/zinc/78/21/43/569782143.db2.gz FMRPHSXDWQUCNS-UHFFFAOYSA-N 0 0 473.577 3.225 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1Cc1cccnc1)c2=O ZINC000101091392 569782153 /nfs/dbraw/zinc/78/21/53/569782153.db2.gz DPZZSRHHXCVWBM-UHFFFAOYSA-N 0 0 484.947 3.464 50 5 JGBARN N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 ZINC000101095579 569782350 /nfs/dbraw/zinc/78/23/50/569782350.db2.gz SMQFEARKBCFZDZ-UHFFFAOYSA-N 0 0 453.477 3.246 50 5 JGBARN N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000101140067 569784253 /nfs/dbraw/zinc/78/42/53/569784253.db2.gz HVOJZZVNNZGAQR-UHFFFAOYSA-N 0 0 459.893 3.353 50 5 JGBARN N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1C1CCCCC1 ZINC000101151726 569784783 /nfs/dbraw/zinc/78/47/83/569784783.db2.gz PLPUMMGWSAGWJI-UHFFFAOYSA-N 0 0 471.517 3.293 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc(F)cc3)c(=N)n1CCCOC(C)C)c2=O ZINC000101160249 569785055 /nfs/dbraw/zinc/78/50/55/569785055.db2.gz ZIBYYDYHKJMNPH-UHFFFAOYSA-N 0 0 477.540 3.321 50 5 JGBARN N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000101224031 569787441 /nfs/dbraw/zinc/78/74/41/569787441.db2.gz DYGQWDHSBSDFNC-UHFFFAOYSA-N 0 0 470.920 3.155 50 5 JGBARN O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000040149202 569818582 /nfs/dbraw/zinc/81/85/82/569818582.db2.gz BFGVMXJHOMIEFV-CYBMUJFWSA-N 0 0 459.304 3.410 50 5 JGBARN O=C(Nc1ccccn1)[C@H]1CCCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000040149358 569819034 /nfs/dbraw/zinc/81/90/34/569819034.db2.gz RUDDWZPRRHQYNB-LBPRGKRZSA-N 0 0 458.418 3.138 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000103538941 569835983 /nfs/dbraw/zinc/83/59/83/569835983.db2.gz VJSXAFRWPGYHOJ-GPJHCHHRSA-N 0 0 466.453 3.345 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccn3)[C@@H]2C1 ZINC000104915528 569846814 /nfs/dbraw/zinc/84/68/14/569846814.db2.gz VDHGUBPBIJXLEZ-RDGATRHJSA-N 0 0 487.560 3.225 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000135858485 569864495 /nfs/dbraw/zinc/86/44/95/569864495.db2.gz IOBSCCLZUBBZDP-IEBWSBKVSA-N 0 0 457.534 3.107 50 5 JGBARN O=C(NCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677927 569868978 /nfs/dbraw/zinc/86/89/78/569868978.db2.gz TUHBSKABSWMQLO-YKSBVNFPSA-N 0 0 461.497 3.313 50 5 JGBARN O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12 ZINC000169681718 569870863 /nfs/dbraw/zinc/87/08/63/569870863.db2.gz XMSGBVUVTLDJNT-VWNXMTODSA-N 0 0 457.534 3.216 50 5 JGBARN COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226976128 570039411 /nfs/dbraw/zinc/03/94/11/570039411.db2.gz HRZYQCWAWVJHII-BHDDXSALSA-N 0 0 473.441 3.433 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000229813381 570041274 /nfs/dbraw/zinc/04/12/74/570041274.db2.gz ONSLGYPPXYOJSG-KIVTUJJHSA-N 0 0 458.474 3.374 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000229859394 570041440 /nfs/dbraw/zinc/04/14/40/570041440.db2.gz ZYKKMTQQEOTIMY-PDGJWGCVSA-N 0 0 455.426 3.461 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000229857350 570041465 /nfs/dbraw/zinc/04/14/65/570041465.db2.gz TVQXIVJSTFMHRN-BJESRGMDSA-N 0 0 484.443 3.495 50 5 JGBARN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1 ZINC000230060037 570044251 /nfs/dbraw/zinc/04/42/51/570044251.db2.gz TXPZSXRWIJIRNS-NVQXNPDNSA-N 0 0 484.468 3.490 50 5 JGBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343763 570067476 /nfs/dbraw/zinc/06/74/76/570067476.db2.gz YYBKMYOSBZRISX-VROUVPMXSA-N 0 0 476.533 3.306 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]23)C1O ZINC000248121418 570074488 /nfs/dbraw/zinc/07/44/88/570074488.db2.gz DXSAHCHJDKAGLU-UARRHKHWSA-N 0 0 496.479 3.365 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000248146331 570075278 /nfs/dbraw/zinc/07/52/78/570075278.db2.gz SPXLHZZSXXYQPW-LWSSLDFYSA-N 0 0 496.479 3.365 50 5 JGBARN CC(=O)OC[C@@H]1O[C@@H]2Oc3c4ccccc4c4ccccc4c3O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252592222 570084176 /nfs/dbraw/zinc/08/41/76/570084176.db2.gz BDOCHDAVPVRIFH-UYQMQTDJSA-N 0 0 480.469 3.284 50 5 JGBARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccnc1 ZINC000252666046 570090783 /nfs/dbraw/zinc/09/07/83/570090783.db2.gz AIMNRTWTEZGHPH-UHFFFAOYSA-N 0 0 459.506 3.152 50 5 JGBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccccc1 ZINC000252669415 570091595 /nfs/dbraw/zinc/09/15/95/570091595.db2.gz HLIQEUBGMNJEKO-UHFFFAOYSA-N 0 0 488.544 3.302 50 5 JGBARN C[C@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 ZINC000001005627 194002074 /nfs/dbraw/zinc/00/20/74/194002074.db2.gz VRWLIXFCBXMBLR-WRWORJQWSA-N 0 0 450.324 3.390 50 5 JGBARN C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccccc1 ZINC000001146775 194048377 /nfs/dbraw/zinc/04/83/77/194048377.db2.gz UTVUTGQZDQLINO-QGZVFWFLSA-N 0 0 496.545 3.491 50 5 JGBARN COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)c1 ZINC000001155212 194052420 /nfs/dbraw/zinc/05/24/20/194052420.db2.gz AQSWWQULNUTLHU-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C ZINC000002735493 194165225 /nfs/dbraw/zinc/16/52/25/194165225.db2.gz ZFCLBGKIULJLKD-UHFFFAOYSA-N 0 0 458.347 3.446 50 5 JGBARN O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002842082 194166382 /nfs/dbraw/zinc/16/63/82/194166382.db2.gz QETLMZDODYSJQB-UHFFFAOYSA-N 0 0 462.553 3.286 50 5 JGBARN NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000002959622 194181104 /nfs/dbraw/zinc/18/11/04/194181104.db2.gz PBAHAMIPYJGFLA-UHFFFAOYSA-N 0 0 491.598 3.134 50 5 JGBARN COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000002942695 194175184 /nfs/dbraw/zinc/17/51/84/194175184.db2.gz IZVRVIKEKGUBOG-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2 ZINC000003020389 194208447 /nfs/dbraw/zinc/20/84/47/194208447.db2.gz NRAOOBHXYQLDNI-UHFFFAOYSA-N 0 0 466.899 3.060 50 5 JGBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)c1 ZINC000003196859 194237759 /nfs/dbraw/zinc/23/77/59/194237759.db2.gz XKZNGXLXTMFBHZ-XBXARRHUSA-N 0 0 450.350 3.421 50 5 JGBARN COc1ccccc1N(C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000003111465 194227010 /nfs/dbraw/zinc/22/70/10/194227010.db2.gz QUIOAWVCCJTAJN-GOSISDBHSA-N 0 0 458.492 3.239 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1[N+](=O)[O-] ZINC000003246937 194250499 /nfs/dbraw/zinc/25/04/99/194250499.db2.gz SNGOEECNZRDLAF-UHFFFAOYSA-N 0 0 480.454 3.076 50 5 JGBARN CCOCCCn1c(=O)c2ccccc2nc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003285648 194264484 /nfs/dbraw/zinc/26/44/84/194264484.db2.gz MHNHYNMEPQKOQM-UHFFFAOYSA-N 0 0 472.523 3.471 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)COC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000003292367 194268151 /nfs/dbraw/zinc/26/81/51/194268151.db2.gz CBAQGYWTTRHPCL-UHFFFAOYSA-N 0 0 457.178 3.393 50 5 JGBARN O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003297575 194271048 /nfs/dbraw/zinc/27/10/48/194271048.db2.gz GQAMJKTYFQLVNP-UHFFFAOYSA-N 0 0 457.178 3.393 50 5 JGBARN O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC(c1ccccc1)c1ccccc1 ZINC000003403893 194313195 /nfs/dbraw/zinc/31/31/95/194313195.db2.gz WZGBMLUEYJQMMZ-UHFFFAOYSA-N 0 0 487.468 3.030 50 5 JGBARN CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)Nc1cccc2nsnc21 ZINC000003432993 194322965 /nfs/dbraw/zinc/32/29/65/194322965.db2.gz WKOVTXDATVERPW-KRWDZBQOSA-N 0 0 491.913 3.189 50 5 JGBARN O=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C/c1ccc(I)cc1 ZINC000003663913 194356088 /nfs/dbraw/zinc/35/60/88/194356088.db2.gz XXCIKIVOWNCWHF-LHHJGKSTSA-N 0 0 465.159 3.452 50 5 JGBARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000008396331 194440021 /nfs/dbraw/zinc/44/00/21/194440021.db2.gz WJUHGSWQLOKYPO-UJFYRASASA-N 0 0 459.436 3.389 50 5 JGBARN COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009113183 194533022 /nfs/dbraw/zinc/53/30/22/194533022.db2.gz BJJNJBMUAIUHSD-UHFFFAOYSA-N 0 0 461.540 3.366 50 5 JGBARN Cc1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(=O)n(-c2ccccc2)n1C ZINC000009130827 194561150 /nfs/dbraw/zinc/56/11/50/194561150.db2.gz CWNQTPPBWKYUSO-UHFFFAOYSA-N 0 0 493.520 3.178 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@@H](c2ccc(O)cc2)OCC3(C)C)c(=O)n(C)c1=O ZINC000009216279 194602128 /nfs/dbraw/zinc/60/21/28/194602128.db2.gz NBPVUXOFRSMCHI-JOCHJYFZSA-N 0 0 476.489 3.174 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@@H](c2ccccc2O)OCC3(C)C)c(=O)n(C)c1=O ZINC000009348641 194706171 /nfs/dbraw/zinc/70/61/71/194706171.db2.gz FDEXAZDADYKAEB-JOCHJYFZSA-N 0 0 476.489 3.174 50 5 JGBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000009403938 194742730 /nfs/dbraw/zinc/74/27/30/194742730.db2.gz GJFWLFTYTXFUBN-JTQLQIEISA-N 0 0 467.356 3.171 50 5 JGBARN CCNc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3cccs3)NC(=O)N2)cc1[N+](=O)[O-] ZINC000009630459 194827180 /nfs/dbraw/zinc/82/71/80/194827180.db2.gz UOZULMNYGISXRW-GOSISDBHSA-N 0 0 474.495 3.116 50 5 JGBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccc(I)c1 ZINC000009669105 194868625 /nfs/dbraw/zinc/86/86/25/194868625.db2.gz UZXPCTDVPBBRGS-UHFFFAOYSA-N 0 0 496.330 3.036 50 5 JGBARN CCn1c(COc2ccc(C)nc2[N+](=O)[O-])nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009669753 194870091 /nfs/dbraw/zinc/87/00/91/194870091.db2.gz FXLIWPAXGUTUFG-UHFFFAOYSA-N 0 0 459.528 3.421 50 5 JGBARN O=C(Cc1sc(Nc2ccc3c(c2)OCCO3)nc1O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009703443 194900875 /nfs/dbraw/zinc/90/08/75/194900875.db2.gz YQYYWMSERCEZGN-MRXNPFEDSA-N 0 0 462.871 3.458 50 5 JGBARN COc1cc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)c([N+](=O)[O-])cc1OC ZINC000009829337 194977971 /nfs/dbraw/zinc/97/79/71/194977971.db2.gz PMCKMGAHTXCBMV-UHFFFAOYSA-N 0 0 473.463 3.484 50 5 JGBARN Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009891966 195015621 /nfs/dbraw/zinc/01/56/21/195015621.db2.gz WUGZYVCENUHNHH-UHFFFAOYSA-N 0 0 494.986 3.039 50 5 JGBARN CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000009906172 195017845 /nfs/dbraw/zinc/01/78/45/195017845.db2.gz SKGRGRODEWYEEC-UHFFFAOYSA-N 0 0 474.901 3.346 50 5 JGBARN CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009907912 195018762 /nfs/dbraw/zinc/01/87/62/195018762.db2.gz MMCOKNKOQCNCLO-UHFFFAOYSA-N 0 0 474.901 3.346 50 5 JGBARN COc1ccc(NC(=O)COc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2OC)cc1 ZINC000009916606 195023003 /nfs/dbraw/zinc/02/30/03/195023003.db2.gz OWNNTUNNHQGHAF-UHFFFAOYSA-N 0 0 494.504 3.471 50 5 JGBARN CCCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884209 195012860 /nfs/dbraw/zinc/01/28/60/195012860.db2.gz ODEUVDFUTXFZRV-UHFFFAOYSA-N 0 0 471.901 3.176 50 5 JGBARN C[C@H](NS(=O)(=O)c1cccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1 ZINC000009890889 195015196 /nfs/dbraw/zinc/01/51/96/195015196.db2.gz XZCNLKSLEPRAFE-KRWDZBQOSA-N 0 0 468.535 3.476 50 5 JGBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1 ZINC000012621190 195057034 /nfs/dbraw/zinc/05/70/34/195057034.db2.gz USRZSKGLCKEYSR-IYBDPMFKSA-N 0 0 460.508 3.301 50 5 JGBARN CC[C@@H](C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000012594196 195042961 /nfs/dbraw/zinc/04/29/61/195042961.db2.gz WDPQOGDRYGFZFD-KRWDZBQOSA-N 0 0 455.906 3.202 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1nc(-c2cccnc2)nc2ccccc21 ZINC000012645160 195073766 /nfs/dbraw/zinc/07/37/66/195073766.db2.gz NDRRKYIHQYXUQC-UHFFFAOYSA-N 0 0 493.501 3.413 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000012740417 195100728 /nfs/dbraw/zinc/10/07/28/195100728.db2.gz SHYDVTMGEKSDNS-UHFFFAOYSA-N 0 0 458.462 3.162 50 5 JGBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012794838 195135070 /nfs/dbraw/zinc/13/50/70/195135070.db2.gz NEIKQGCHGZBPDQ-UHFFFAOYSA-N 0 0 463.943 3.274 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2OC(F)F)CC1 ZINC000012824750 195150743 /nfs/dbraw/zinc/15/07/43/195150743.db2.gz VTCUSSJVMRHCLR-UHFFFAOYSA-N 0 0 483.493 3.222 50 5 JGBARN O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000012856052 195157509 /nfs/dbraw/zinc/15/75/09/195157509.db2.gz SSIWLVLPWAZXMR-UHFFFAOYSA-N 0 0 479.518 3.277 50 5 JGBARN O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646352 195194939 /nfs/dbraw/zinc/19/49/39/195194939.db2.gz RUQVWRRTZYTFQB-UHFFFAOYSA-N 0 0 463.881 3.372 50 5 JGBARN Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020677448 195202296 /nfs/dbraw/zinc/20/22/96/195202296.db2.gz KDKHYHLSCDREPU-UHFFFAOYSA-N 0 0 488.504 3.285 50 5 JGBARN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020663327 195197132 /nfs/dbraw/zinc/19/71/32/195197132.db2.gz WQEJYBJFHQSSNE-UHFFFAOYSA-N 0 0 456.871 3.401 50 5 JGBARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cccc([N+](=O)[O-])c2)OCC3(C)C)c(=O)n(C)c1=O ZINC000020890443 195236983 /nfs/dbraw/zinc/23/69/83/195236983.db2.gz OWUFLOMRCVLGSH-JOCHJYFZSA-N 0 0 460.490 3.469 50 5 JGBARN CC(=O)N1N=C(c2cc3c(cc2[N+](=O)[O-])OCO3)O[C@@H]1c1cccc(I)c1 ZINC000021092162 195274912 /nfs/dbraw/zinc/27/49/12/195274912.db2.gz MUPMHDQZDNVCLA-QGZVFWFLSA-N 0 0 481.202 3.167 50 5 JGBARN Cc1cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000021172695 195289474 /nfs/dbraw/zinc/28/94/74/195289474.db2.gz VVGSBESWBGJHPT-GOSISDBHSA-N 0 0 482.493 3.093 50 5 JGBARN Cc1sc2ncn(CC(=O)Nc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2c1C ZINC000021336366 195295013 /nfs/dbraw/zinc/29/50/13/195295013.db2.gz KJWYARPZVWSAIF-UHFFFAOYSA-N 0 0 498.542 3.455 50 5 JGBARN C[C@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000021458586 195302014 /nfs/dbraw/zinc/30/20/14/195302014.db2.gz VYOWPEHYUMXRIX-JTQLQIEISA-N 0 0 471.800 3.150 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3ccc(Cl)cc3nc12 ZINC000058087236 195364620 /nfs/dbraw/zinc/36/46/20/195364620.db2.gz DHRXRHUGZYMEBU-UHFFFAOYSA-N 0 0 461.953 3.053 50 5 JGBARN Cc1ccc(F)c([C@H](CC(=O)NCCN2CCOCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC000096292534 130045602 /nfs/dbraw/zinc/04/56/02/130045602.db2.gz QNPSIQXRVMXZBN-SFHVURJKSA-N 0 0 454.502 3.494 50 5 JGBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000096297351 130051652 /nfs/dbraw/zinc/05/16/52/130051652.db2.gz AAXSHIZYBXAEFI-BDTNDASRSA-N 0 0 461.430 3.360 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000103523302 130641518 /nfs/dbraw/zinc/64/15/18/130641518.db2.gz CKFQPTMUNIKVGX-AFXVXQJMSA-N 0 0 466.453 3.356 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)C(CC)CC ZINC000103628927 130650348 /nfs/dbraw/zinc/65/03/48/130650348.db2.gz BGCFUGMYLATUJP-QYQHSDTDSA-N 0 0 462.506 3.331 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3nc4sccn4c3[N+](=O)[O-])C2)C1 ZINC000040149417 518804805 /nfs/dbraw/zinc/80/48/05/518804805.db2.gz FDTOLERDNBVLJX-HUUCEWRRSA-N 0 0 478.575 3.036 50 5 JGBARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008824352 519799497 /nfs/dbraw/zinc/79/94/97/519799497.db2.gz OBWXCDPURBFRFE-SCLBCKFNSA-N 0 0 483.930 3.122 50 5 JGBARN CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1nc2ccccc2[nH]1 ZINC000024922445 519799843 /nfs/dbraw/zinc/79/98/43/519799843.db2.gz YXWORGFNUWOICW-HXUWFJFHSA-N 0 0 459.528 3.301 50 5 JGBARN CCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1[N+](=O)[O-] ZINC000012526529 520282567 /nfs/dbraw/zinc/28/25/67/520282567.db2.gz KARLJAZMLQJYLN-UHFFFAOYSA-N 0 0 472.567 3.052 50 5 JGBARN CCOC(=O)C1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cc(OC)cc(OC)c2)CC1 ZINC000020155005 520577266 /nfs/dbraw/zinc/57/72/66/520577266.db2.gz FOQAZOPFTHFIRR-UHFFFAOYSA-N 0 0 496.520 3.086 50 5 JGBARN CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1 ZINC000008834669 520843046 /nfs/dbraw/zinc/84/30/46/520843046.db2.gz OIIZMUAIVUKMBT-QGZVFWFLSA-N 0 0 485.405 3.042 50 5 JGBARN CCOc1ccc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C ZINC000024329379 521054576 /nfs/dbraw/zinc/05/45/76/521054576.db2.gz LBNPXLAHLXATNI-UHFFFAOYSA-N 0 0 450.517 3.075 50 5 JGBARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012527098 521550776 /nfs/dbraw/zinc/55/07/76/521550776.db2.gz ZEKZUBIXBVILLP-UHFFFAOYSA-N 0 0 480.443 3.340 50 5 JGBARN CCOC(=O)c1sc(NC(=O)[C@H](C)n2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OCC)c1C ZINC000016474814 521614208 /nfs/dbraw/zinc/61/42/08/521614208.db2.gz PXPRIHCFOJLFTE-LBPRGKRZSA-N 0 0 452.489 3.331 50 5 JGBARN CCN1CCN(c2cc(N3CCN(C(=O)c4cccs4)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383246 521696417 /nfs/dbraw/zinc/69/64/17/521696417.db2.gz LAWBGVSIGKMNIF-INIZCTEOSA-N 0 0 461.563 3.288 50 5 JGBARN CCOCCCN1CC(=O)N2[C@H](c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002113835 521706162 /nfs/dbraw/zinc/70/61/62/521706162.db2.gz AOSWPMGFVWOZOG-XUZZJYLKSA-N 0 0 462.506 3.188 50 5 biogenic JGBARN COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3OC)CC2)c(OC)c1 ZINC000025768206 522790797 /nfs/dbraw/zinc/79/07/97/522790797.db2.gz LVCUSHOWLMMGFM-UHFFFAOYSA-N 0 0 464.496 3.107 50 5 JGBARN CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000020214157 523185251 /nfs/dbraw/zinc/18/52/51/523185251.db2.gz PFQJVJHMCUZTRC-UHFFFAOYSA-N 0 0 463.951 3.016 50 5 JGBARN CN(Cc1ccco1)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036250870 523432948 /nfs/dbraw/zinc/43/29/48/523432948.db2.gz PQJALZSBIPWADN-QFIPXVFZSA-N 0 0 454.527 3.163 50 5 JGBARN COc1ccc(CCN2C(=O)CN(C)c3ccc([N+](=O)[O-])cc3[C@@H]2C(=O)NC(C)(C)C)cc1 ZINC000085391726 523944276 /nfs/dbraw/zinc/94/42/76/523944276.db2.gz PJXUCFBDYMNPOO-JOCHJYFZSA-N 0 0 454.527 3.080 50 5 JGBARN COc1ccc(Cc2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1OC ZINC000020442496 524164974 /nfs/dbraw/zinc/16/49/74/524164974.db2.gz ISWXYKXURJMLNB-UHFFFAOYSA-N 0 0 464.438 3.088 50 5 JGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000002462844 524395794 /nfs/dbraw/zinc/39/57/94/524395794.db2.gz BHIMLGSBCGNBBO-SFTDATJTSA-N 0 0 461.405 3.495 50 5 JGBARN COc1ccc(Nc2nc3nonc3nc2Nc2ccc(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000006136543 524722096 /nfs/dbraw/zinc/72/20/96/524722096.db2.gz FCSAHCICABQVFE-UHFFFAOYSA-N 0 0 454.359 3.334 50 5 JGBARN Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc([N+](=O)[O-])cc4C)CC3)CC2=O)cc1 ZINC000009426595 524977319 /nfs/dbraw/zinc/97/73/19/524977319.db2.gz UZUODYDNDDIZOX-IBGZPJMESA-N 0 0 464.522 3.442 50 5 JGBARN Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cc([N+](=O)[O-])ccc4F)CC3)CC2=O)cc1 ZINC000009426611 524977797 /nfs/dbraw/zinc/97/77/97/524977797.db2.gz QNUNGEKLJFUKBQ-KRWDZBQOSA-N 0 0 468.485 3.273 50 5 JGBARN Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1C ZINC000008635130 525138459 /nfs/dbraw/zinc/13/84/59/525138459.db2.gz HDGYQLVCJLIUAS-HXUWFJFHSA-N 0 0 475.299 3.380 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000016448582 525526510 /nfs/dbraw/zinc/52/65/10/525526510.db2.gz WFSNXMZAYJSJOS-MRVPVSSYSA-N 0 0 456.322 3.101 50 5 JGBARN Cc1cc(C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1CCc1ccccc1 ZINC000008632915 526210637 /nfs/dbraw/zinc/21/06/37/526210637.db2.gz GJCADFSWHGJETL-UHFFFAOYSA-N 0 0 489.484 3.278 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3CCc3ccccc3)c(=O)n2c1 ZINC000016742236 526256101 /nfs/dbraw/zinc/25/61/01/526256101.db2.gz BJNSCCNQJAGRDR-UHFFFAOYSA-N 0 0 453.502 3.203 50 5 JGBARN O=C(NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)c1ccc(Br)o1 ZINC000014670450 526301839 /nfs/dbraw/zinc/30/18/39/526301839.db2.gz GCONRABEPKTTHZ-LCYFTJDESA-N 0 0 466.269 3.417 50 5 JGBARN O=C(NCCc1ccccc1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036252865 526425827 /nfs/dbraw/zinc/42/58/27/526425827.db2.gz SPOHWALTKMQTOP-DEOSSOPVSA-N 0 0 464.566 3.270 50 5 JGBARN O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014690762 526583574 /nfs/dbraw/zinc/58/35/74/526583574.db2.gz OSSNAGAXCNNFAZ-UHFFFAOYSA-N 0 0 469.519 3.321 50 5 JGBARN O=C(NCc1cccc(F)c1)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254770 526719036 /nfs/dbraw/zinc/71/90/36/526719036.db2.gz OWFXQABVESJLIZ-HSZRJFAPSA-N 0 0 468.529 3.367 50 5 JGBARN Cn1c2cn(-c3ccc(Br)cc3)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443133 527118547 /nfs/dbraw/zinc/11/85/47/527118547.db2.gz BGGOIWVFVABYPF-UHFFFAOYSA-N 0 0 455.268 3.366 50 5 JGBARN Cn1c2cn(-c3ccccc3O)c(-c3cc([N+](=O)[O-])ccc3Br)c2c(=O)n(C)c1=O ZINC000008741153 527118846 /nfs/dbraw/zinc/11/88/46/527118846.db2.gz YJIWKAGWXGSDCH-UHFFFAOYSA-N 0 0 471.267 3.071 50 5 JGBARN Cn1c2cn(-c3cc(Cl)c(N)c(Cl)c3)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443319 527118952 /nfs/dbraw/zinc/11/89/52/527118952.db2.gz ZZFHOJDUXNDJAJ-UHFFFAOYSA-N 0 0 460.277 3.492 50 5 JGBARN O=[N+]([O-])c1ccc(F)c(N(CS(=O)(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)c1 ZINC000002758550 527357065 /nfs/dbraw/zinc/35/70/65/527357065.db2.gz WROAPRJOYCWPIH-UHFFFAOYSA-N 0 0 464.496 3.403 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002748545 527405995 /nfs/dbraw/zinc/40/59/95/527405995.db2.gz WZYRLYXSKUYHHO-UHFFFAOYSA-N 0 0 480.432 3.038 50 5 JGBARN Cn1ccnc1C(=O)c1ccc(NC2CCN(C(=O)c3ccccc3F)CC2)c([N+](=O)[O-])c1 ZINC000069946450 527428142 /nfs/dbraw/zinc/42/81/42/527428142.db2.gz VFDROSQEGRIXNP-UHFFFAOYSA-N 0 0 451.458 3.415 50 5 JGBARN Cn1ccnc1[C@@H](NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1F ZINC000018236846 527452751 /nfs/dbraw/zinc/45/27/51/527452751.db2.gz SQXKJPKEDJIUJC-SFHVURJKSA-N 0 0 467.486 3.267 50 5 JGBARN O=C(NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc([N+](=O)[O-])cc1 ZINC000008626607 527458030 /nfs/dbraw/zinc/45/80/30/527458030.db2.gz JULSMUBUYAEHFB-UHFFFAOYSA-N 0 0 467.360 3.194 50 5 JGBARN CCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C ZINC000096279203 535155182 /nfs/dbraw/zinc/15/51/82/535155182.db2.gz NLJYYISZGANQPQ-UHFFFAOYSA-N 0 0 499.549 3.462 50 5 JGBARN O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000000653839 553734494 /nfs/dbraw/zinc/73/44/94/553734494.db2.gz SOQSMWBBFCZZBU-INIZCTEOSA-N 0 0 494.199 3.023 50 5 JGBARN COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC ZINC000000727678 553774579 /nfs/dbraw/zinc/77/45/79/553774579.db2.gz DFKWDSIPJBMRBR-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000000839659 553793155 /nfs/dbraw/zinc/79/31/55/553793155.db2.gz KMEWYOZEDMXMJO-UHFFFAOYSA-N 0 0 480.546 3.139 50 5 JGBARN O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1 ZINC000000971812 553887485 /nfs/dbraw/zinc/88/74/85/553887485.db2.gz HDKXSFDZYFPGOF-HXUWFJFHSA-N 0 0 458.426 3.228 50 5 JGBARN COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000000990363 553894620 /nfs/dbraw/zinc/89/46/20/553894620.db2.gz JPYPJMWDAIDSCC-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001846918 553995434 /nfs/dbraw/zinc/99/54/34/553995434.db2.gz RIFJNSIOHBGWER-UHFFFAOYSA-N 0 0 470.459 3.092 50 5 JGBARN CC(C)(C)OC(=O)NN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002150651 554069362 /nfs/dbraw/zinc/06/93/62/554069362.db2.gz RSTAFMPVVFQLRI-UGKGYDQZSA-N 0 0 491.504 3.201 50 5 biogenic JGBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1C[C@H]1CCCO1 ZINC000002254037 554117496 /nfs/dbraw/zinc/11/74/96/554117496.db2.gz BNCBBGKFXUTDEJ-MRXNPFEDSA-N 0 0 455.474 3.500 50 5 JGBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002428302 554203074 /nfs/dbraw/zinc/20/30/74/554203074.db2.gz MYXYLBIWWNTCGF-UHFFFAOYSA-N 0 0 457.490 3.481 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000002498201 554228534 /nfs/dbraw/zinc/22/85/34/554228534.db2.gz QKXBQOUZGLVGTK-UHFFFAOYSA-N 0 0 470.349 3.320 50 5 JGBARN C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1=O ZINC000002634188 554255270 /nfs/dbraw/zinc/25/52/70/554255270.db2.gz FXMSBMRLCVFZEK-GOSISDBHSA-N 0 0 455.229 3.446 50 5 JGBARN COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000002664181 554277095 /nfs/dbraw/zinc/27/70/95/554277095.db2.gz TUUCPOZGXHOPLA-UHFFFAOYSA-N 0 0 464.496 3.100 50 5 JGBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)Nc1ccc2c(c1)OCO2 ZINC000002720075 554305535 /nfs/dbraw/zinc/30/55/35/554305535.db2.gz OBYJGFXQLYIUGE-UHFFFAOYSA-N 0 0 484.515 3.248 50 5 JGBARN CCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)nnc1S[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000002781922 554342572 /nfs/dbraw/zinc/34/25/72/554342572.db2.gz MWRMOOQFBONWLI-GOSISDBHSA-N 0 0 497.581 3.303 50 5 JGBARN COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000002829272 554367497 /nfs/dbraw/zinc/36/74/97/554367497.db2.gz WJUHGSWQLOKYPO-RCEBRVLHSA-N 0 0 459.436 3.389 50 5 JGBARN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000002838478 554371282 /nfs/dbraw/zinc/37/12/82/554371282.db2.gz KZJKOEDOGURIJJ-UHFFFAOYSA-N 0 0 484.538 3.184 50 5 JGBARN COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc([N+](=O)[O-])c1 ZINC000002873917 554397176 /nfs/dbraw/zinc/39/71/76/554397176.db2.gz AKPVAUOCQUCUFH-UHFFFAOYSA-N 0 0 461.496 3.245 50 5 JGBARN COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000006088713 554503874 /nfs/dbraw/zinc/50/38/74/554503874.db2.gz IJPBYZALUJDYSQ-UHFFFAOYSA-N 0 0 489.462 3.174 50 5 JGBARN COc1cc2c(=O)[nH]c3c(C(=O)OC[C@H]4CCCO4)c4nc5ccccc5nc4n3c2cc1OC ZINC000006143816 554509541 /nfs/dbraw/zinc/50/95/41/554509541.db2.gz DZAUXICCXRMHBM-CYBMUJFWSA-N 0 0 474.473 3.230 50 5 JGBARN COc1cc2c(=O)[nH]c3c(C(=O)OC[C@@H]4CCCO4)c4nc5ccccc5nc4n3c2cc1OC ZINC000006143815 554509562 /nfs/dbraw/zinc/50/95/62/554509562.db2.gz DZAUXICCXRMHBM-ZDUSSCGKSA-N 0 0 474.473 3.230 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000006488909 554545908 /nfs/dbraw/zinc/54/59/08/554545908.db2.gz LSVKJFUKWXRCJA-YMFQVDJJSA-N 0 0 463.515 3.015 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000006488974 554545923 /nfs/dbraw/zinc/54/59/23/554545923.db2.gz OHPKGWLGQJNABS-OOIVEFLKSA-N 0 0 489.509 3.453 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008397767 554572684 /nfs/dbraw/zinc/57/26/84/554572684.db2.gz FWMOHJNSERLROP-SRKIZSPNSA-N 0 0 463.515 3.015 50 5 JGBARN CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008742079 554644652 /nfs/dbraw/zinc/64/46/52/554644652.db2.gz OUAHLGOJWOURHZ-PKCKUPPXSA-N 0 0 460.395 3.035 50 5 JGBARN Cc1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000008774987 554673578 /nfs/dbraw/zinc/67/35/78/554673578.db2.gz OVFLWZXOFGDSFE-KRWDZBQOSA-N 0 0 489.550 3.183 50 5 JGBARN CC(C)(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008869689 554763538 /nfs/dbraw/zinc/76/35/38/554763538.db2.gz OIERQZBXZDFHJA-HXUWFJFHSA-N 0 0 460.552 3.487 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000009008628 554862773 /nfs/dbraw/zinc/86/27/73/554862773.db2.gz VLTBOSORFMRMQE-YWFITGJYSA-N 0 0 483.933 3.360 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000009076221 554887689 /nfs/dbraw/zinc/88/76/89/554887689.db2.gz SPXLHZZSXXYQPW-NAVOZUGXSA-N 0 0 496.479 3.365 50 5 JGBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC[C@H]1CCCO1 ZINC000009141429 554935026 /nfs/dbraw/zinc/93/50/26/554935026.db2.gz WIXBGRUMGUWUDK-OAHLLOKOSA-N 0 0 488.349 3.392 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cc(C)cc(C)c1 ZINC000009192376 554965307 /nfs/dbraw/zinc/96/53/07/554965307.db2.gz VGMRBLDSKNHIMH-RMLRFSFXSA-N 0 0 488.544 3.139 50 5 JGBARN O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009220723 554989851 /nfs/dbraw/zinc/98/98/51/554989851.db2.gz DWHCJZKOHVANKD-UHFFFAOYSA-N 0 0 492.985 3.385 50 5 JGBARN CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000009306261 555079272 /nfs/dbraw/zinc/07/92/72/555079272.db2.gz VMLAEZSFKLHNRN-UHFFFAOYSA-N 0 0 486.529 3.357 50 5 JGBARN Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009328711 555099315 /nfs/dbraw/zinc/09/93/15/555099315.db2.gz QMWJXTCOLBNIHA-UHFFFAOYSA-N 0 0 460.903 3.038 50 5 JGBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n23)C1 ZINC000009345767 555112142 /nfs/dbraw/zinc/11/21/42/555112142.db2.gz VFMGMUJEFBYITF-NSHDSACASA-N 0 0 453.553 3.113 50 5 JGBARN CCc1nnc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)s1 ZINC000009369132 555132740 /nfs/dbraw/zinc/13/27/40/555132740.db2.gz FWSGNBFNBFAKIA-UHFFFAOYSA-N 0 0 465.542 3.152 50 5 JGBARN O=c1cc(Cc2nnc(SCc3cccc([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1 ZINC000009382104 555146135 /nfs/dbraw/zinc/14/61/35/555146135.db2.gz JXUXAFVWBIHLIV-UHFFFAOYSA-N 0 0 470.898 3.089 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 ZINC000009471599 555254737 /nfs/dbraw/zinc/25/47/37/555254737.db2.gz ZYKKMTQQEOTIMY-NMIHRBCNSA-N 0 0 455.426 3.461 50 5 JGBARN Cc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000009489412 555264385 /nfs/dbraw/zinc/26/43/85/555264385.db2.gz DODLZVXVAAGYBJ-UHFFFAOYSA-N 0 0 467.569 3.211 50 5 JGBARN Cc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)s1 ZINC000009493498 555275469 /nfs/dbraw/zinc/27/54/69/555275469.db2.gz AYZQSMQFTHZCNM-JTQLQIEISA-N 0 0 459.402 3.284 50 5 JGBARN C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)ccc2Cl)C[C@H](C)O1 ZINC000009493819 555276849 /nfs/dbraw/zinc/27/68/49/555276849.db2.gz PSMCFCYEOMFEAO-KBPBESRZSA-N 0 0 468.915 3.403 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000009507024 555290935 /nfs/dbraw/zinc/29/09/35/555290935.db2.gz ZGUDDIOMTJKGMT-UHFFFAOYSA-N 0 0 478.461 3.433 50 5 JGBARN CC[C@@H](C)c1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009508458 555294853 /nfs/dbraw/zinc/29/48/53/555294853.db2.gz IFIVMQRCGRTXCL-QGZVFWFLSA-N 0 0 461.540 3.162 50 5 JGBARN COC[C@H](C)NS(=O)(=O)c1ccc(N2CCCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009516693 555308710 /nfs/dbraw/zinc/30/87/10/555308710.db2.gz QBFYEQPZBGAQIA-KRWDZBQOSA-N 0 0 497.017 3.274 50 5 JGBARN COc1cc(NC(=O)COC(=O)COc2ccc(Br)cc2)c(C)cc1[N+](=O)[O-] ZINC000009545919 555339422 /nfs/dbraw/zinc/33/94/22/555339422.db2.gz RXNGIUPOXIMKOD-UHFFFAOYSA-N 0 0 453.245 3.235 50 5 JGBARN COc1cc(C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)c([N+](=O)[O-])cc1OC ZINC000009569553 555368040 /nfs/dbraw/zinc/36/80/40/555368040.db2.gz PWSAWCJRBSVFET-UHFFFAOYSA-N 0 0 471.470 3.495 50 5 JGBARN CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009669984 555385705 /nfs/dbraw/zinc/38/57/05/555385705.db2.gz WDIRVKJFXPPUGD-JTQLQIEISA-N 0 0 483.959 3.385 50 5 JGBARN C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009591972 555405919 /nfs/dbraw/zinc/40/59/19/555405919.db2.gz MMDGQDMYQZEJLU-JEOXALJRSA-N 0 0 450.373 3.408 50 5 JGBARN COc1cccc2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)c(=O)oc21 ZINC000009597201 555413685 /nfs/dbraw/zinc/41/36/85/555413685.db2.gz MOEHBCSGCPCZBR-UHFFFAOYSA-N 0 0 477.223 3.268 50 5 JGBARN COC(=O)c1nn(-c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-] ZINC000009597975 555415433 /nfs/dbraw/zinc/41/54/33/555415433.db2.gz ZGEQRHXYVQEMQN-UHFFFAOYSA-N 0 0 453.333 3.060 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O ZINC000009699591 555426775 /nfs/dbraw/zinc/42/67/75/555426775.db2.gz OZQSIZOUGMEVAF-LLVKDONJSA-N 0 0 457.892 3.059 50 5 JGBARN CCS(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009707946 555432210 /nfs/dbraw/zinc/43/22/10/555432210.db2.gz VGVFCRABMPJRMY-UHFFFAOYSA-N 0 0 462.553 3.207 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1 ZINC000009720447 555452021 /nfs/dbraw/zinc/45/20/21/555452021.db2.gz XDTZAVHREAWDLV-UHFFFAOYSA-N 0 0 472.445 3.083 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1NNC(=S)NC[C@@H]1CCCO1 ZINC000009631057 555459581 /nfs/dbraw/zinc/45/95/81/555459581.db2.gz UWFCRTSOIADCQG-AWEZNQCLSA-N 0 0 485.975 3.019 50 5 JGBARN O=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OCc2ccccc2)cc1 ZINC000013522043 555486252 /nfs/dbraw/zinc/48/62/52/555486252.db2.gz XERCKKVGQNJDIA-UHFFFAOYSA-N 0 0 477.473 3.476 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)c([N+](=O)[O-])c1 ZINC000013524869 555487032 /nfs/dbraw/zinc/48/70/32/555487032.db2.gz IQPKTKCJMAAMSK-SFHVURJKSA-N 0 0 467.503 3.488 50 5 JGBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H](C(=O)N1CCN(c2ccccc2)CC1)n1cc(Cl)ccc1=O ZINC000009762972 555488031 /nfs/dbraw/zinc/48/80/31/555488031.db2.gz FFLAUCYPUFWINC-JOCHJYFZSA-N 0 0 480.908 3.183 50 5 JGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000013601183 555530032 /nfs/dbraw/zinc/53/00/32/555530032.db2.gz AWYYBADEWXUEHY-UHFFFAOYSA-N 0 0 460.295 3.175 50 5 JGBARN Cn1c2nc3n(cc(-c4cccc([N+](=O)[O-])c4)n3-c3ccc4ccccc4c3)c2c(=O)[nH]c1=O ZINC000019898955 555534778 /nfs/dbraw/zinc/53/47/78/555534778.db2.gz ZKCQHKMIUOHTMP-UHFFFAOYSA-N 0 0 452.430 3.394 50 5 JGBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NC[C@H]1CCCO1 ZINC000009860249 555561334 /nfs/dbraw/zinc/56/13/34/555561334.db2.gz ZOLYERVRGYJTAB-GOSISDBHSA-N 0 0 455.522 3.210 50 5 JGBARN O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009906315 555563264 /nfs/dbraw/zinc/56/32/64/555563264.db2.gz DZLZRXRFNVKXMN-UHFFFAOYSA-N 0 0 455.540 3.158 50 5 JGBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009971354 555569143 /nfs/dbraw/zinc/56/91/43/555569143.db2.gz FVRXEGDZTVMOAG-UHFFFAOYSA-N 0 0 453.238 3.408 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)c1=NC(=O)c1ccco1 ZINC000013776254 555616343 /nfs/dbraw/zinc/61/63/43/555616343.db2.gz UUZOABQSFIGNMQ-UHFFFAOYSA-N 0 0 492.532 3.284 50 5 JGBARN O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-] ZINC000010186680 555640126 /nfs/dbraw/zinc/64/01/26/555640126.db2.gz FTTUWELUHHCPHC-UHFFFAOYSA-N 0 0 451.508 3.204 50 5 JGBARN NC(=O)[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1 ZINC000010193787 555645376 /nfs/dbraw/zinc/64/53/76/555645376.db2.gz BJYALSXLXNGQKL-GOSISDBHSA-N 0 0 450.417 3.173 50 5 JGBARN O=C(N[C@@H](N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000020114028 555651820 /nfs/dbraw/zinc/65/18/20/555651820.db2.gz AWLFUXYCWBIUCE-CFZJUORYSA-N 0 0 485.755 3.302 50 5 biogenic JGBARN O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NC1CCCC1 ZINC000020152960 555671054 /nfs/dbraw/zinc/67/10/54/555671054.db2.gz GFIYLLRMKQRNBG-UHFFFAOYSA-N 0 0 464.522 3.349 50 5 JGBARN CCOC(=O)C1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)CC1 ZINC000020155003 555674719 /nfs/dbraw/zinc/67/47/19/555674719.db2.gz JHPIPYQBEAHJBL-UHFFFAOYSA-N 0 0 466.494 3.078 50 5 JGBARN O=C(CCc1ccc2c(c1)OCO2)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000010406967 555706024 /nfs/dbraw/zinc/70/60/24/555706024.db2.gz QOEFBWIWRFZXOI-UHFFFAOYSA-N 0 0 461.477 3.184 50 5 JGBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(C(F)(F)F)nn1C ZINC000020214592 555710029 /nfs/dbraw/zinc/71/00/29/555710029.db2.gz CBYAUDCIIWYTIO-UHFFFAOYSA-N 0 0 455.422 3.356 50 5 JGBARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000010702775 555734599 /nfs/dbraw/zinc/73/45/99/555734599.db2.gz UZQJMHNZEITLRT-UHFFFAOYSA-N 0 0 453.499 3.254 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)C[C@@H](C)O1 ZINC000010899205 555745705 /nfs/dbraw/zinc/74/57/05/555745705.db2.gz IYDYIDDJSUHETJ-HUUCEWRRSA-N 0 0 481.958 3.318 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000011027045 555754976 /nfs/dbraw/zinc/75/49/76/555754976.db2.gz XYGQSHOBIDKGMN-UHFFFAOYSA-N 0 0 461.525 3.396 50 5 JGBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)C3=O ZINC000020352236 555780272 /nfs/dbraw/zinc/78/02/72/555780272.db2.gz SQNXREXJHGJRQX-QFIPXVFZSA-N 0 0 463.490 3.277 50 5 JGBARN COc1cc(CCNC(=O)c2occc2CS(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000022023591 555863021 /nfs/dbraw/zinc/86/30/21/555863021.db2.gz DDRFRUVQJVAONK-UHFFFAOYSA-N 0 0 474.491 3.151 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1 ZINC000015097592 555876372 /nfs/dbraw/zinc/87/63/72/555876372.db2.gz FQAAKMQBIVGJDB-UHFFFAOYSA-N 0 0 460.556 3.156 50 5 JGBARN Cc1cc(N2CCN(c3ccc(S(=O)(=O)NC(C)(C)C)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1 ZINC000015117772 555878666 /nfs/dbraw/zinc/87/86/66/555878666.db2.gz WBXPQJJAHWKPLR-UHFFFAOYSA-N 0 0 476.603 3.220 50 5 JGBARN C[N@@H+]1CCCN(c2ccc(S(=O)(=O)[N-]c3ccccc3OC(F)F)cc2[N+](=O)[O-])CC1 ZINC000015210401 555884494 /nfs/dbraw/zinc/88/44/94/555884494.db2.gz POJCVOYTTJWLQG-UHFFFAOYSA-N 0 0 456.471 3.139 50 5 JGBARN CC1([N+](=O)[O-])COC2(OC1)c1ccccc1N(CN1CCC(Cc3ccccc3)CC1)C2=O ZINC000015226434 555886996 /nfs/dbraw/zinc/88/69/96/555886996.db2.gz QAKAAIGLQHQTGZ-UHFFFAOYSA-N 0 0 451.523 3.180 50 5 JGBARN O=C(Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)s1)C1CC1 ZINC000015391456 555903100 /nfs/dbraw/zinc/90/31/00/555903100.db2.gz FQYGRLVZUBSIND-UHFFFAOYSA-N 0 0 474.476 3.260 50 5 JGBARN Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCOCC2)n1 ZINC000015671356 555928207 /nfs/dbraw/zinc/92/82/07/555928207.db2.gz WDWMFLXVVJSPBJ-UHFFFAOYSA-N 0 0 470.511 3.074 50 5 JGBARN O=C(CN1CCN(Cc2ccccc2)CC1)NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012376414 555964194 /nfs/dbraw/zinc/96/41/94/555964194.db2.gz BVRPFQZAGRADPW-UHFFFAOYSA-N 0 0 479.503 3.350 50 5 JGBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])CC1 ZINC000012526926 555995313 /nfs/dbraw/zinc/99/53/13/555995313.db2.gz QRYFHLUEBRMQBV-UHFFFAOYSA-N 0 0 450.417 3.212 50 5 JGBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCCN1CCOCC1 ZINC000015838134 556021543 /nfs/dbraw/zinc/02/15/43/556021543.db2.gz RRVRLWZBMXDZHC-NRFANRHFSA-N 0 0 467.453 3.108 50 5 JGBARN CC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000023240791 556033277 /nfs/dbraw/zinc/03/32/77/556033277.db2.gz VUHRLIVMAWDQLS-UHFFFAOYSA-N 0 0 453.543 3.401 50 5 JGBARN CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)Oc2ccccc21 ZINC000023293443 556038717 /nfs/dbraw/zinc/03/87/17/556038717.db2.gz AYHLUFDPOBBEKD-QFIPXVFZSA-N 0 0 481.486 3.180 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000012562773 556057370 /nfs/dbraw/zinc/05/73/70/556057370.db2.gz RGZRZTGGVANPNC-UHFFFAOYSA-N 0 0 474.461 3.042 50 5 JGBARN Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2[N+](=O)[O-])CC3)c(C)c1 ZINC000015882630 556057454 /nfs/dbraw/zinc/05/74/54/556057454.db2.gz QYUQWBAVSQDPED-UHFFFAOYSA-N 0 0 473.551 3.173 50 5 JGBARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000015933657 556071707 /nfs/dbraw/zinc/07/17/07/556071707.db2.gz ZMZCOCQXCJVVND-UHFFFAOYSA-N 0 0 466.416 3.161 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2c(s1)CN(C)CC2 ZINC000023606954 556080042 /nfs/dbraw/zinc/08/00/42/556080042.db2.gz APZFTRAPIZNPRZ-INIZCTEOSA-N 0 0 451.936 3.086 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016010035 556109044 /nfs/dbraw/zinc/10/90/44/556109044.db2.gz USJBZSAYAXICMV-UAKAABGRSA-N 0 0 480.908 3.296 50 5 JGBARN O=C1C(=O)N(OCc2ccccc2[N+](=O)[O-])[C@@H]2CCCC[C@H]2N1OCc1ccccc1[N+](=O)[O-] ZINC000016034801 556118774 /nfs/dbraw/zinc/11/87/74/556118774.db2.gz VNXYPOIEXLPCGF-WOJBJXKFSA-N 0 0 470.438 3.048 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(Cc2cccc3cccnc32)CC1 ZINC000012920759 556139328 /nfs/dbraw/zinc/13/93/28/556139328.db2.gz SGVSCXKEOFXFFO-UHFFFAOYSA-N 0 0 475.505 3.176 50 5 JGBARN O=C(c1cccc2c3c([nH]c21)CCCC3)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000024749144 556148406 /nfs/dbraw/zinc/14/84/06/556148406.db2.gz ZWBCNPGUZMCUNG-UHFFFAOYSA-N 0 0 468.535 3.102 50 5 JGBARN O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000024834485 556158628 /nfs/dbraw/zinc/15/86/28/556158628.db2.gz USCWRTLEMPSNEM-UHFFFAOYSA-N 0 0 456.480 3.045 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 ZINC000025150216 556190488 /nfs/dbraw/zinc/19/04/88/556190488.db2.gz FHTQHXXYKDSLHB-UHFFFAOYSA-N 0 0 487.398 3.274 50 5 JGBARN O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000013008904 556200073 /nfs/dbraw/zinc/20/00/73/556200073.db2.gz QKQZAPGUXMOYMB-UHFFFAOYSA-N 0 0 465.531 3.332 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc[nH]3)cs2)CC1 ZINC000013029178 556223643 /nfs/dbraw/zinc/22/36/43/556223643.db2.gz JHSZLTNJUVKRRH-UHFFFAOYSA-N 0 0 475.552 3.394 50 5 JGBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1OC ZINC000027033799 556272856 /nfs/dbraw/zinc/27/28/56/556272856.db2.gz NIMVLNJNIADAQB-MRXNPFEDSA-N 0 0 457.483 3.120 50 5 JGBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O ZINC000018082533 556285209 /nfs/dbraw/zinc/28/52/09/556285209.db2.gz MFVMACPMKKHFOL-VSKRKVRLSA-N 0 0 461.430 3.360 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000013108948 556307196 /nfs/dbraw/zinc/30/71/96/556307196.db2.gz CJNHPKNPLPVSBO-QFIPXVFZSA-N 0 0 497.573 3.008 50 5 JGBARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000013110876 556311687 /nfs/dbraw/zinc/31/16/87/556311687.db2.gz HAKTYJWLAGOZGP-UHFFFAOYSA-N 0 0 467.551 3.363 50 5 JGBARN CC[C@@H](C)N(C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013114346 556318833 /nfs/dbraw/zinc/31/88/33/556318833.db2.gz TUZCTCLDRNQQIT-VQIMIIECSA-N 0 0 476.551 3.463 50 5 JGBARN C[C@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1 ZINC000013115261 556321981 /nfs/dbraw/zinc/32/19/81/556321981.db2.gz SWGFTLJWWAPIQC-INIZCTEOSA-N 0 0 471.473 3.434 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)O[C@@H](C(=O)N1CCCC1)c1ccccc1 ZINC000019431469 556348662 /nfs/dbraw/zinc/34/86/62/556348662.db2.gz YBRQJHIFUNNHBU-OAQYLSRUSA-N 0 0 453.451 3.190 50 5 JGBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-] ZINC000019792389 556371164 /nfs/dbraw/zinc/37/11/64/556371164.db2.gz BKLSGEILQFCTBA-UHFFFAOYSA-N 0 0 471.517 3.075 50 5 JGBARN C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000031711057 556402063 /nfs/dbraw/zinc/40/20/63/556402063.db2.gz QUJRGFPCZFHRAP-LLVKDONJSA-N 0 0 476.338 3.301 50 5 JGBARN COc1cccc(C(=O)NCCNC(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1 ZINC000032752716 556485463 /nfs/dbraw/zinc/48/54/63/556485463.db2.gz RCJCIFLWYYOBJC-UHFFFAOYSA-N 0 0 490.516 3.060 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032778234 556492937 /nfs/dbraw/zinc/49/29/37/556492937.db2.gz NBCFIKCNPDVNJH-UHFFFAOYSA-N 0 0 480.852 3.182 50 5 JGBARN O=C(NCCc1cn2c(n1)CCCC2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032803565 556497694 /nfs/dbraw/zinc/49/76/94/556497694.db2.gz JTMUTWBEBLBKQX-UHFFFAOYSA-N 0 0 466.464 3.221 50 5 JGBARN CC(C)NS(=O)(=O)c1ccc(NCCc2cc(Cl)c3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000032855721 556512149 /nfs/dbraw/zinc/51/21/49/556512149.db2.gz YUORSXYKHBFTRF-UHFFFAOYSA-N 0 0 455.920 3.361 50 5 JGBARN CCN1CCN(C(=O)[C@@H](C)OC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032865438 556515407 /nfs/dbraw/zinc/51/54/07/556515407.db2.gz IKOAELRUPJZUAU-LJQANCHMSA-N 0 0 491.548 3.086 50 5 JGBARN CC1CCN(c2nnc(SC[C@H](O)COc3cccc([N+](=O)[O-])c3)n2C[C@@H]2CCCO2)CC1 ZINC000032888262 556522781 /nfs/dbraw/zinc/52/27/81/556522781.db2.gz PBOMUAMRZHTUCH-QUCCMNQESA-N 0 0 477.587 3.134 50 5 JGBARN Cc1ccc(-c2noc(CN3CCN(CCC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000032903214 556529689 /nfs/dbraw/zinc/52/96/89/556529689.db2.gz ALEWYAMMPKPUQP-UHFFFAOYSA-N 0 0 450.499 3.100 50 5 JGBARN CCc1ccc(Cn2c(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc3cccnc32)cc1 ZINC000008600391 562945550 /nfs/dbraw/zinc/94/55/50/562945550.db2.gz BDQXQOWBBXTETC-UHFFFAOYSA-N 0 0 451.508 3.429 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@H](C)CNc1ccc([N+](=O)[O-])cc1Cl ZINC000008687486 562953476 /nfs/dbraw/zinc/95/34/76/562953476.db2.gz XNADVEVNGQBZMU-LLVKDONJSA-N 0 0 451.867 3.461 50 5 aggregator JGBARN O=C(COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1)NC1CC1 ZINC000059800482 569607684 /nfs/dbraw/zinc/60/76/84/569607684.db2.gz WMKNJQNDVJVYQC-UHFFFAOYSA-N 0 0 466.538 3.215 50 5 JGBARN COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000061927124 569609422 /nfs/dbraw/zinc/60/94/22/569609422.db2.gz RRYHBHDEMHUOLU-UHFFFAOYSA-N 0 0 465.514 3.050 50 5 JGBARN Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000062594956 569612616 /nfs/dbraw/zinc/61/26/16/569612616.db2.gz ABKOTYLATYXRJE-JOCHJYFZSA-N 0 0 498.495 3.486 50 5 JGBARN CC1CCC(NS(=O)(=O)c2ccc(NCCCNC(=O)c3cccc(O)c3)c([N+](=O)[O-])c2)CC1 ZINC000062613869 569613261 /nfs/dbraw/zinc/61/32/61/569613261.db2.gz WMJFBCSWIALOIM-UHFFFAOYSA-N 0 0 490.582 3.389 50 5 JGBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000062667478 569614207 /nfs/dbraw/zinc/61/42/07/569614207.db2.gz CJBNJAYYZWIHCJ-UHFFFAOYSA-N 0 0 470.791 3.391 50 5 JGBARN Cc1ccc(-c2c3c(c4n2CCO[C@H]4c2ccc(F)cc2)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787633 569627961 /nfs/dbraw/zinc/62/79/61/569627961.db2.gz SDTJOVKVIWNNGM-QFIPXVFZSA-N 0 0 464.453 3.181 50 5 JGBARN COc1ccccc1[C@H]1OCCn2c(-c3ccc(C)c([N+](=O)[O-])c3)c3c(c21)n(C)c(=O)n(C)c3=O ZINC000064787627 569627970 /nfs/dbraw/zinc/62/79/70/569627970.db2.gz LRPFETZRJDDMAB-HSZRJFAPSA-N 0 0 476.489 3.051 50 5 JGBARN COc1ccccc1[C@@H]1OCCn2c(-c3ccc(C)c([N+](=O)[O-])c3)c3c(c21)n(C)c(=O)n(C)c3=O ZINC000064787630 569627987 /nfs/dbraw/zinc/62/79/87/569627987.db2.gz LRPFETZRJDDMAB-QHCPKHFHSA-N 0 0 476.489 3.051 50 5 JGBARN Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2ccccc2F)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787638 569627990 /nfs/dbraw/zinc/62/79/90/569627990.db2.gz WRRJJGGXBPAPJA-JOCHJYFZSA-N 0 0 464.453 3.181 50 5 JGBARN C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000034857966 569667512 /nfs/dbraw/zinc/66/75/12/569667512.db2.gz AFEZCONRBHTCHX-KRWDZBQOSA-N 0 0 468.535 3.082 50 5 JGBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1)c1ccc(F)cc1 ZINC000034900139 569669908 /nfs/dbraw/zinc/66/99/08/569669908.db2.gz OELIUSXVCOKHDU-UEVCKROQSA-N 0 0 496.539 3.444 50 5 JGBARN O=C(NC1CCCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(CCO)Cc1ccccc1 ZINC000035318115 569680660 /nfs/dbraw/zinc/68/06/60/569680660.db2.gz QZIRCPFEEBVBDI-HSZRJFAPSA-N 0 0 455.511 3.308 50 5 JGBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 ZINC000035355243 569682003 /nfs/dbraw/zinc/68/20/03/569682003.db2.gz XYQAASMBCYOOQH-HSZRJFAPSA-N 0 0 490.582 3.111 50 5 JGBARN O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000071842117 569698938 /nfs/dbraw/zinc/69/89/38/569698938.db2.gz OEBOTESMOPTLJP-UHFFFAOYSA-N 0 0 487.944 3.465 50 5 JGBARN CCOC(=O)C1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035726194 569708772 /nfs/dbraw/zinc/70/87/72/569708772.db2.gz FZEMVJJRTLVVSK-UHFFFAOYSA-N 0 0 451.483 3.201 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccn3)[C@@H]2C1 ZINC000035870436 569718325 /nfs/dbraw/zinc/71/83/25/569718325.db2.gz VDHGUBPBIJXLEZ-DHLKQENFSA-N 0 0 487.560 3.225 50 5 JGBARN Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(=O)c(-c4ccc(F)cc4)nn23)no1 ZINC000089606745 569719019 /nfs/dbraw/zinc/71/90/19/569719019.db2.gz WLWNLPNRMGQPEX-UHFFFAOYSA-N 0 0 462.466 3.471 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 ZINC000089929763 569720464 /nfs/dbraw/zinc/72/04/64/569720464.db2.gz YPGAGDKHLJGYGF-AWEZNQCLSA-N 0 0 463.512 3.427 50 5 JGBARN O=C(NCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000035894488 569723027 /nfs/dbraw/zinc/72/30/27/569723027.db2.gz TUHBSKABSWMQLO-RDPSFJRHSA-N 0 0 461.497 3.313 50 5 JGBARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946564 569733753 /nfs/dbraw/zinc/73/37/53/569733753.db2.gz QLYXOPXUKDEEGI-NRFANRHFSA-N 0 0 456.474 3.297 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)C(C)C ZINC000035960295 569736321 /nfs/dbraw/zinc/73/63/21/569736321.db2.gz JHYGXGDQZXCTCX-QHCPKHFHSA-N 0 0 482.537 3.412 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)C1CC1 ZINC000035960300 569736333 /nfs/dbraw/zinc/73/63/33/569736333.db2.gz XMGSRQJHVYPYNK-HSZRJFAPSA-N 0 0 480.521 3.166 50 5 JGBARN COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000097985987 569748449 /nfs/dbraw/zinc/74/84/49/569748449.db2.gz WWEQGNUXGFDCEG-XDHOZWIPSA-N 0 0 471.491 3.007 50 5 JGBARN CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000100128947 569753398 /nfs/dbraw/zinc/75/33/98/569753398.db2.gz PNTWPESAOVMCAJ-FQEVSTJZSA-N 0 0 492.454 3.466 50 5 JGBARN O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000100398495 569758911 /nfs/dbraw/zinc/75/89/11/569758911.db2.gz HYBABMVNEUQVHP-IAGOWNOFSA-N 0 0 467.865 3.440 50 5 JGBARN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000036311717 569759588 /nfs/dbraw/zinc/75/95/88/569759588.db2.gz UZDODSAFDFBGJD-WMZHIEFXSA-N 0 0 483.912 3.425 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccco3)c(=N)n1CCc1ccccc1)c2=O ZINC000100662448 569766286 /nfs/dbraw/zinc/76/62/86/569766286.db2.gz AINLDDVHMMTZDO-UHFFFAOYSA-N 0 0 453.502 3.203 50 5 in-vivo JGBARN Nc1cccc(C(=O)[C@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1 ZINC000100742321 569768494 /nfs/dbraw/zinc/76/84/94/569768494.db2.gz WQUGNUJNXOXSSG-DENIHFKCSA-N 0 0 459.414 3.095 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100811369 569770609 /nfs/dbraw/zinc/77/06/09/569770609.db2.gz UGJINWMKJNWTIK-SFHVURJKSA-N 0 0 459.550 3.355 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(F)cc3)c(=N)n1Cc1ccccc1)c2=O ZINC000100944305 569777149 /nfs/dbraw/zinc/77/71/49/569777149.db2.gz QEEBHQBGAQFVHP-UHFFFAOYSA-N 0 0 474.517 3.457 50 5 JGBARN Cn1c(=N)c(C(=O)Nc2nnc(SCc3ccccc3)s2)cc2c1nc1ccccn1c2=O ZINC000100955076 569777904 /nfs/dbraw/zinc/77/79/04/569777904.db2.gz CUCFBCZYBQRATP-UHFFFAOYSA-N 0 0 475.559 3.062 50 5 JGBARN CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000036732892 569780589 /nfs/dbraw/zinc/78/05/89/569780589.db2.gz WFCQZBVQHPPJAR-OAHLLOKOSA-N 0 0 496.417 3.038 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3)c(=N)n1CCCOC(C)C)c2=O ZINC000101062741 569780913 /nfs/dbraw/zinc/78/09/13/569780913.db2.gz NMSAWGPGIDZTHF-UHFFFAOYSA-N 0 0 459.550 3.182 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCOC(C)C)c2=N)cc1 ZINC000101074942 569781533 /nfs/dbraw/zinc/78/15/33/569781533.db2.gz CDEOYFNRCGGQLH-UHFFFAOYSA-N 0 0 480.590 3.393 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000101082082 569781787 /nfs/dbraw/zinc/78/17/87/569781787.db2.gz UHAULACZGPNUCX-UHFFFAOYSA-N 0 0 471.561 3.361 50 5 JGBARN CCCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1nc1c(C)cccn1c2=O ZINC000101159482 569784993 /nfs/dbraw/zinc/78/49/93/569784993.db2.gz QXNPGBBPYBMDCA-UHFFFAOYSA-N 0 0 473.533 3.286 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1 ZINC000101176367 569786144 /nfs/dbraw/zinc/78/61/44/569786144.db2.gz MOBXIPYKEVJNBC-UHFFFAOYSA-N 0 0 497.530 3.297 50 5 JGBARN COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 ZINC000101270767 569788643 /nfs/dbraw/zinc/78/86/43/569788643.db2.gz NKVNZNZVDVIDAL-WOJBJXKFSA-N 0 0 465.462 3.019 50 5 JGBARN CC[C@@H](C)N(C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCO1)C(=O)c1ccccc1OC ZINC000037609406 569799219 /nfs/dbraw/zinc/79/92/19/569799219.db2.gz FKPMDSVOJDHQNO-YLJYHZDGSA-N 0 0 455.511 3.385 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000101488200 569799552 /nfs/dbraw/zinc/79/95/52/569799552.db2.gz DRNYDDWCKMAVEX-PIAWWSJMSA-N 0 0 487.512 3.232 50 5 JGBARN O=C(N[C@@H](N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000039029832 569809101 /nfs/dbraw/zinc/80/91/01/569809101.db2.gz AWLFUXYCWBIUCE-UHYGZKCKSA-N 0 0 485.755 3.302 50 5 JGBARN O=C(N[C@H](N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000039029831 569809122 /nfs/dbraw/zinc/80/91/22/569809122.db2.gz AWLFUXYCWBIUCE-SPKLELGKSA-N 0 0 485.755 3.302 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(NCc3cc4cc(F)ccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000040135309 569817228 /nfs/dbraw/zinc/81/72/28/569817228.db2.gz DAYNNRIJQAEXBB-UHFFFAOYSA-N 0 0 464.544 3.497 50 5 JGBARN CCn1cc(Nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[N+](=O)[O-])cn1 ZINC000040139260 569817617 /nfs/dbraw/zinc/81/76/17/569817617.db2.gz AFFZYMAWWZSYNJ-UHFFFAOYSA-N 0 0 497.537 3.153 50 5 JGBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102742092 569819344 /nfs/dbraw/zinc/81/93/44/569819344.db2.gz AAXSHIZYBXAEFI-YPAWHYETSA-N 0 0 461.430 3.360 50 5 JGBARN CNC(=O)[C@H](Nc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000040155590 569820797 /nfs/dbraw/zinc/82/07/97/569820797.db2.gz MBFSOSBOMJJUKF-AEJJIKPWSA-N 0 0 460.556 3.351 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1 ZINC000103181114 569833647 /nfs/dbraw/zinc/83/36/47/569833647.db2.gz JDVUJVYSVMTVON-IEBWSBKVSA-N 0 0 457.534 3.107 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000103602213 569836586 /nfs/dbraw/zinc/83/65/86/569836586.db2.gz QYAVYCDACQDGJW-JTHBVZDNSA-N 0 0 470.441 3.149 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCO5)c(O)c23)cc1 ZINC000103602684 569836691 /nfs/dbraw/zinc/83/66/91/569836691.db2.gz BLLWKUZDXPENLR-UNMCSNQZSA-N 0 0 456.414 3.106 50 5 JGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103640289 569836942 /nfs/dbraw/zinc/83/69/42/569836942.db2.gz CXORZIXYLGMBKX-LIRRHRJNSA-N 0 0 450.875 3.378 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12)c1ccc([N+](=O)[O-])cc1 ZINC000104268169 569844327 /nfs/dbraw/zinc/84/43/27/569844327.db2.gz FKQXHSGGLZJAFP-BJESRGMDSA-N 0 0 466.453 3.356 50 5 JGBARN CCn1nc(C(=O)NCC(C)C)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000106888995 569855899 /nfs/dbraw/zinc/85/58/99/569855899.db2.gz AYJMBWRRXWHDHE-UHFFFAOYSA-N 0 0 479.559 3.082 50 5 JGBARN Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138079956 569865633 /nfs/dbraw/zinc/86/56/33/569865633.db2.gz OHWMQSUALPPHJK-IPRDPGLQSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4cccnc4)[C@@H]3C2)cc1 ZINC000169681728 569870833 /nfs/dbraw/zinc/87/08/33/569870833.db2.gz NWRCJKSRKQLIST-NOZRDPDXSA-N 0 0 457.534 3.482 50 5 JGBARN O=C(c1ccco1)C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000229858509 570041439 /nfs/dbraw/zinc/04/14/39/570041439.db2.gz XLHBWNLYYZPSFT-PDGJWGCVSA-N 0 0 455.426 3.461 50 5 JGBARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1Cc1ccc(F)cc1 ZINC000229903543 570042161 /nfs/dbraw/zinc/04/21/61/570042161.db2.gz WHZDZLZOGSMDAZ-RDPSFJRHSA-N 0 0 466.469 3.304 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@H]23)C1O ZINC000248126027 570074857 /nfs/dbraw/zinc/07/48/57/570074857.db2.gz HTCZVYAVWCEEIZ-SZOBAZRNSA-N 0 0 485.452 3.469 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252669319 570091617 /nfs/dbraw/zinc/09/16/17/570091617.db2.gz HDKLUJPESZOVSC-FQEVSTJZSA-N 0 0 483.933 3.360 50 5 JGBARN O=C(N[C@H](N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000253529908 570102880 /nfs/dbraw/zinc/10/28/80/570102880.db2.gz DKARRXHRHDLABI-SPKLELGKSA-N 0 0 485.755 3.302 50 5 JGBARN CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000253571301 570103833 /nfs/dbraw/zinc/10/38/33/570103833.db2.gz OUAHLGOJWOURHZ-CNZTYRRKSA-N 0 0 460.395 3.035 50 5 JGBARN CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)c2)CC1 ZINC000263639709 570173860 /nfs/dbraw/zinc/17/38/60/570173860.db2.gz FJGVLHTYZLEHSX-UHFFFAOYSA-N 0 0 485.850 3.261 50 5 JGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000334158450 570184270 /nfs/dbraw/zinc/18/42/70/570184270.db2.gz OYAVKKBIVCMWAS-UHFFFAOYSA-N 0 0 488.485 3.074 50 5 JGBARN COc1ccccc1N(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000000666772 193885766 /nfs/dbraw/zinc/88/57/66/193885766.db2.gz CARPELKGVQHSKC-UHFFFAOYSA-N 0 0 481.486 3.416 50 5 JGBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2ccc(C)c(Br)c2)n1C ZINC000001431928 194120146 /nfs/dbraw/zinc/12/01/46/194120146.db2.gz RJSBEIFBCNTVMB-UHFFFAOYSA-N 0 0 480.348 3.078 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003009177 194203139 /nfs/dbraw/zinc/20/31/39/194203139.db2.gz JNJXXUCWUWOSAX-UHFFFAOYSA-N 0 0 477.842 3.023 50 5 JGBARN COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1 ZINC000003009420 194203356 /nfs/dbraw/zinc/20/33/56/194203356.db2.gz LUZGLQSWMIOZPT-UHFFFAOYSA-N 0 0 462.871 3.123 50 5 JGBARN CCCCOC[C@@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000003111428 194226946 /nfs/dbraw/zinc/22/69/46/194226946.db2.gz QAMUVHVKNWEXLL-SFHVURJKSA-N 0 0 452.529 3.285 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(F)cc1F ZINC000003118316 194228075 /nfs/dbraw/zinc/22/80/75/194228075.db2.gz BGZGATKBGFUYMG-UHFFFAOYSA-N 0 0 455.416 3.474 50 5 JGBARN CCOC(=O)c1c(N)n(CCCOC(=O)c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3nc12 ZINC000003311061 194276643 /nfs/dbraw/zinc/27/66/43/194276643.db2.gz AFLHWUXHZXRDFF-UHFFFAOYSA-N 0 0 463.450 3.499 50 5 JGBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003449725 194328559 /nfs/dbraw/zinc/32/85/59/194328559.db2.gz KSHODPCLYIYMGT-UHFFFAOYSA-N 0 0 466.468 3.263 50 5 JGBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000003518554 194334573 /nfs/dbraw/zinc/33/45/73/194334573.db2.gz CEPDFPXJOMIOMT-UHFFFAOYSA-N 0 0 479.474 3.222 50 5 JGBARN CCOC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)o1 ZINC000003621133 194342038 /nfs/dbraw/zinc/34/20/38/194342038.db2.gz CBAAJPXNIQPJLD-UHFFFAOYSA-N 0 0 473.463 3.095 50 5 JGBARN CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000009141243 194564938 /nfs/dbraw/zinc/56/49/38/194564938.db2.gz NQEZRODLOWECEQ-UHFFFAOYSA-N 0 0 452.539 3.186 50 5 JGBARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000009600155 194801644 /nfs/dbraw/zinc/80/16/44/194801644.db2.gz TZIWUBHMGHHFHO-UHFFFAOYSA-N 0 0 479.565 3.241 50 5 JGBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NCCO)c([N+](=O)[O-])c3)cc2)cc1 ZINC000009613071 194819307 /nfs/dbraw/zinc/81/93/07/194819307.db2.gz JXSVRMZAGRNZMM-UHFFFAOYSA-N 0 0 486.506 3.061 50 5 JGBARN CCCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1N1CCOCC1 ZINC000009907849 195018446 /nfs/dbraw/zinc/01/84/46/195018446.db2.gz XTFNJQOLWIZKQI-UHFFFAOYSA-N 0 0 498.536 3.087 50 5 JGBARN CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000009907911 195018804 /nfs/dbraw/zinc/01/88/04/195018804.db2.gz ABOFHGJORUWCNU-UHFFFAOYSA-N 0 0 474.901 3.346 50 5 JGBARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009962458 195039688 /nfs/dbraw/zinc/03/96/88/195039688.db2.gz MFIVACULPCTYLQ-SCLBCKFNSA-N 0 0 483.930 3.122 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Br)cc1F ZINC000009963177 195040059 /nfs/dbraw/zinc/04/00/59/195040059.db2.gz HGNMCIMAUFATQH-UHFFFAOYSA-N 0 0 482.262 3.129 50 5 JGBARN O=C(NC(=S)Nc1cccc2cc(O)ccc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009934656 195027440 /nfs/dbraw/zinc/02/74/40/195027440.db2.gz PEXIOVUJGUSOKB-UHFFFAOYSA-N 0 0 452.492 3.417 50 5 JGBARN Cn1ccnc1[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000012629663 195061674 /nfs/dbraw/zinc/06/16/74/195061674.db2.gz PJIVOWVHMPNNJB-HXUWFJFHSA-N 0 0 455.902 3.338 50 5 JGBARN O=C(CN1C(=S)N=NC1c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012784273 195126444 /nfs/dbraw/zinc/12/64/44/195126444.db2.gz PROLALZCDBPSIG-UHFFFAOYSA-N 0 0 458.931 3.144 50 5 JGBARN O=C(Nc1ccccc1I)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012856171 195157507 /nfs/dbraw/zinc/15/75/07/195157507.db2.gz MJTYXAIZSJTODJ-UHFFFAOYSA-N 0 0 453.236 3.288 50 5 JGBARN O=C(Nc1cc(F)c(F)cc1[N+](=O)[O-])C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012868653 195162754 /nfs/dbraw/zinc/16/27/54/195162754.db2.gz IXJPYCQQTSHYSL-UHFFFAOYSA-N 0 0 497.476 3.074 50 5 JGBARN CCOC(=O)CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000020664165 195197437 /nfs/dbraw/zinc/19/74/37/195197437.db2.gz GSTASXKGOKNAKD-KRWDZBQOSA-N 0 0 493.607 3.458 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O ZINC000020754130 195215383 /nfs/dbraw/zinc/21/53/83/195215383.db2.gz XZJHNGRMIHTQIC-JOCHJYFZSA-N 0 0 491.525 3.488 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000020754119 195215387 /nfs/dbraw/zinc/21/53/87/195215387.db2.gz XZRRTSVRWQHNER-QHCPKHFHSA-N 0 0 491.525 3.488 50 5 JGBARN O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020754138 195215430 /nfs/dbraw/zinc/21/54/30/195215430.db2.gz WNDZLQYLJOQJHR-JOCHJYFZSA-N 0 0 477.498 3.179 50 5 JGBARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2ccc([N+](=O)[O-])cc2)OCC3(C)C)c(=O)n(C)c1=O ZINC000020890465 195236914 /nfs/dbraw/zinc/23/69/14/195236914.db2.gz MKUUVVSGMHISSI-JOCHJYFZSA-N 0 0 460.490 3.469 50 5 JGBARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccccc2[N+](=O)[O-])OCC3(C)C)c(=O)n(C)c1=O ZINC000020890454 195237004 /nfs/dbraw/zinc/23/70/04/195237004.db2.gz IILHLLOYJWWWCS-QFIPXVFZSA-N 0 0 460.490 3.469 50 5 JGBARN CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2CC)CC1 ZINC000020893350 195238082 /nfs/dbraw/zinc/23/80/82/195238082.db2.gz PXZMOBWSNNLTDS-UHFFFAOYSA-N 0 0 480.525 3.491 50 5 JGBARN CC(=O)N1N=C(c2ccccc2I)O[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000021090779 195274423 /nfs/dbraw/zinc/27/44/23/195274423.db2.gz GAUHSMJQALXAGO-KRWDZBQOSA-N 0 0 481.202 3.167 50 5 JGBARN CC(=O)N(C[C@H]1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O)c1ccc(Br)cc1 ZINC000021091932 195274848 /nfs/dbraw/zinc/27/48/48/195274848.db2.gz SYTVTUNZTUILCP-GOSISDBHSA-N 0 0 461.272 3.277 50 5 JGBARN Cc1cc(C)c(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)c(C)c1 ZINC000021901403 195329009 /nfs/dbraw/zinc/32/90/09/195329009.db2.gz XQKOLZJTORJLLQ-UHFFFAOYSA-N 0 0 463.494 3.085 50 5 JGBARN COCCn1c(SCc2ccc(C(=O)N3CCOCC3)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000096288311 130031874 /nfs/dbraw/zinc/03/18/74/130031874.db2.gz QCYXDLBWBJTGMO-UHFFFAOYSA-N 0 0 483.550 3.264 50 5 JGBARN COCCn1c(SCc2ccccc2C(=O)N2CCN(C)CC2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000096290748 130040891 /nfs/dbraw/zinc/04/08/91/130040891.db2.gz OBNMVXSYTWUNGF-UHFFFAOYSA-N 0 0 496.593 3.180 50 5 JGBARN CCCS(=O)(=O)N1CCN(c2nc(C(C)C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096316932 130059530 /nfs/dbraw/zinc/05/95/30/130059530.db2.gz SXTNQAWJUWEDSB-UHFFFAOYSA-N 0 0 461.588 3.269 50 5 JGBARN CCCS(=O)(=O)N1CCN(c2nc(C3CC3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096316922 130059536 /nfs/dbraw/zinc/05/95/36/130059536.db2.gz ZCAOSNLZGMIKOI-UHFFFAOYSA-N 0 0 459.572 3.023 50 5 JGBARN Cc1nc(-c2ccccc2)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccccc1[N+](=O)[O-] ZINC000096317605 130061661 /nfs/dbraw/zinc/06/16/61/130061661.db2.gz RFMOFOXBBBTEAC-UHFFFAOYSA-N 0 0 467.551 3.033 50 5 JGBARN CCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n21)[C@@H]1CCS(=O)(=O)C1 ZINC000005981475 519920472 /nfs/dbraw/zinc/92/04/72/519920472.db2.gz JQFTXJBXUWYCBY-OAHLLOKOSA-N 0 0 454.577 3.163 50 5 JGBARN CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1nc2ccccc2c(=O)[nH]1 ZINC000025500389 520362358 /nfs/dbraw/zinc/36/23/58/520362358.db2.gz OKUOVJOEXFPUTE-UHFFFAOYSA-N 0 0 460.288 3.054 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000016711759 520486983 /nfs/dbraw/zinc/48/69/83/520486983.db2.gz SLVMWNQJQJUPCG-UBXANZILSA-N 0 0 495.582 3.428 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286385 520514267 /nfs/dbraw/zinc/51/42/67/520514267.db2.gz VCEQXBKFVCWFIH-JOCHJYFZSA-N 0 0 499.955 3.242 50 5 JGBARN CCN(CC)C(=O)[C@H]1CCCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000008662314 520541102 /nfs/dbraw/zinc/54/11/02/520541102.db2.gz XVEUGMHPKXZMCM-YTQUADARSA-N 0 0 454.527 3.135 50 5 JGBARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000016700697 520820709 /nfs/dbraw/zinc/82/07/09/520820709.db2.gz KPFBDUZYVNBHOV-BUDOKORBSA-N 0 0 483.571 3.404 50 5 JGBARN COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000008666118 521897837 /nfs/dbraw/zinc/89/78/37/521897837.db2.gz CVOORRKGTBHGFO-UHFFFAOYSA-N 0 0 491.522 3.349 50 5 aggregator JGBARN COc1cc(CC(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(OC)c1OC ZINC000025386683 522320575 /nfs/dbraw/zinc/32/05/75/522320575.db2.gz PFYUEJDGQGGCTP-LLVKDONJSA-N 0 0 452.847 3.387 50 5 JGBARN COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000033457822 523527209 /nfs/dbraw/zinc/52/72/09/523527209.db2.gz WJUHGSWQLOKYPO-WIWNTQSISA-N 0 0 459.436 3.389 50 5 JGBARN COc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000006973592 524050349 /nfs/dbraw/zinc/05/03/49/524050349.db2.gz DHUOLEFUCQOYBU-UHFFFAOYSA-N 0 0 455.492 3.115 50 5 JGBARN COc1ccc(Cl)cc1CN1CCN(c2ccc(N3C(=O)C[C@@H](C)C3=O)cc2[N+](=O)[O-])CC1 ZINC000020740645 524207333 /nfs/dbraw/zinc/20/73/33/524207333.db2.gz BSVSXHFNEUCFJC-OAHLLOKOSA-N 0 0 472.929 3.478 50 5 JGBARN Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)c1 ZINC000012515763 524285866 /nfs/dbraw/zinc/28/58/66/524285866.db2.gz ZZXATFXTKJNIOE-UHFFFAOYSA-N 0 0 473.961 3.050 50 5 JGBARN COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036255674 524417906 /nfs/dbraw/zinc/41/79/06/524417906.db2.gz YXDIVIBSDNEIFL-RUZDIDTESA-N 0 0 494.592 3.279 50 5 JGBARN Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000008837447 524475971 /nfs/dbraw/zinc/47/59/71/524475971.db2.gz YFGGXIRVWHZPKJ-UHFFFAOYSA-N 0 0 459.503 3.047 50 5 JGBARN COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000009668964 524560458 /nfs/dbraw/zinc/56/04/58/524560458.db2.gz QILUYWOIWNFQAT-UHFFFAOYSA-N 0 0 496.545 3.367 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4cccc([N+](=O)[O-])c4)o3)CC2)c(C)c1 ZINC000009223574 525520645 /nfs/dbraw/zinc/52/06/45/525520645.db2.gz DBYFIWALPFFCQG-UHFFFAOYSA-N 0 0 485.522 3.301 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3cc(NC[C@@H]4CCCO4)c(F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012461825 525547114 /nfs/dbraw/zinc/54/71/14/525547114.db2.gz ZVFYWBYZXRBHRF-KRWDZBQOSA-N 0 0 478.546 3.144 50 5 JGBARN Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2cc1Cl ZINC000021849219 525690988 /nfs/dbraw/zinc/69/09/88/525690988.db2.gz JHLUFMIDSAUTPB-UHFFFAOYSA-N 0 0 477.926 3.170 50 5 JGBARN C[C@@H](Nc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-])C(=O)NC1CCCC1 ZINC000048361971 525710581 /nfs/dbraw/zinc/71/05/81/525710581.db2.gz ZXDYXWXHCLNATE-ISXOHVOVSA-N 0 0 452.577 3.311 50 5 JGBARN C[C@@H](OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-])C(=O)N[C@H]1CCCc2ccccc21 ZINC000016319130 525892940 /nfs/dbraw/zinc/89/29/40/525892940.db2.gz OSLGKUZHNGTKFO-IERDGZPVSA-N 0 0 453.495 3.171 50 5 JGBARN CSc1ccc(S(=O)(=O)NCC(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-] ZINC000022516829 526053871 /nfs/dbraw/zinc/05/38/71/526053871.db2.gz CHOWKJYAFUGTFL-UHFFFAOYSA-N 0 0 486.478 3.083 50 5 JGBARN Cc1nn(Cc2c(C)onc2C(=O)N2CC[C@H](C(F)(F)F)n3nccc32)c(C)c1[N+](=O)[O-] ZINC000022535167 526287304 /nfs/dbraw/zinc/28/73/04/526287304.db2.gz YKZIDTZRTZWCBI-CYBMUJFWSA-N 0 0 453.381 3.103 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 ZINC000000678160 526705052 /nfs/dbraw/zinc/70/50/52/526705052.db2.gz BNDFIKUKAJYWHV-UHFFFAOYSA-N 0 0 451.504 3.375 50 5 biogenic,in-vitro JGBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC(F)(F)F ZINC000016694511 526705126 /nfs/dbraw/zinc/70/51/26/526705126.db2.gz ZJLXKDGKANSIRN-UHFFFAOYSA-N 0 0 451.810 3.122 50 5 JGBARN O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000016520476 526779552 /nfs/dbraw/zinc/77/95/52/526779552.db2.gz NCMMKNXQFZDDRI-UHFFFAOYSA-N 0 0 496.545 3.332 50 5 JGBARN O=C(c1ccccc1Br)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000020494676 526801722 /nfs/dbraw/zinc/80/17/22/526801722.db2.gz VDWNBISMYXDULA-UHFFFAOYSA-N 0 0 493.333 3.295 50 5 JGBARN Cc1onc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022714306 526856235 /nfs/dbraw/zinc/85/62/35/526856235.db2.gz RVQSSPYVDQHUJG-UHFFFAOYSA-N 0 0 478.431 3.113 50 5 JGBARN Cn1c2cn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3Br)c2c(=O)n(C)c1=O ZINC000020463757 527118484 /nfs/dbraw/zinc/11/84/84/527118484.db2.gz WUMZEJGGYCHUSO-UHFFFAOYSA-N 0 0 455.268 3.366 50 5 JGBARN O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002913886 527131150 /nfs/dbraw/zinc/13/11/50/527131150.db2.gz WOHYVKHSWOLCDE-QFIPXVFZSA-N 0 0 477.498 3.179 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3c4ccccc4sc3n2)cc1[N+](=O)[O-] ZINC000033480049 527530220 /nfs/dbraw/zinc/53/02/20/527530220.db2.gz SVLGHTMAPZXTHR-UHFFFAOYSA-N 0 0 494.514 3.454 50 5 JGBARN Nc1nc(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)nc(Nc2ccc(F)cc2)n1 ZINC000014925344 527550628 /nfs/dbraw/zinc/55/06/28/527550628.db2.gz UEFUDALSJRJYOT-UHFFFAOYSA-N 0 0 458.885 3.220 50 5 JGBARN O=c1oc2cc(S(=O)(=O)N3CCCCC3)ccc2c2ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000000645025 553726028 /nfs/dbraw/zinc/72/60/28/553726028.db2.gz CXVAJLOCEGURNM-UHFFFAOYSA-N 0 0 490.603 3.295 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000000854565 553799672 /nfs/dbraw/zinc/79/96/72/553799672.db2.gz UTSWBQVGMFWRKB-UHFFFAOYSA-N 0 0 455.448 3.158 50 5 JGBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000899660 553833656 /nfs/dbraw/zinc/83/36/56/553833656.db2.gz IKWFMPAZKSVUJE-UHFFFAOYSA-N 0 0 465.531 3.260 50 5 JGBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000000941728 553877333 /nfs/dbraw/zinc/87/73/33/553877333.db2.gz JDQLHWJEQNIETC-UHFFFAOYSA-N 0 0 485.758 3.045 50 5 JGBARN Cc1cc(I)ccc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000943328 553877843 /nfs/dbraw/zinc/87/78/43/553877843.db2.gz WGQUVYALUVQNHL-UHFFFAOYSA-N 0 0 479.230 3.133 50 5 JGBARN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1 ZINC000000971811 553887482 /nfs/dbraw/zinc/88/74/82/553887482.db2.gz HDKXSFDZYFPGOF-FQEVSTJZSA-N 0 0 458.426 3.228 50 5 JGBARN O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000001174957 553925533 /nfs/dbraw/zinc/92/55/33/553925533.db2.gz SZGJZGHTJJUVEZ-UHFFFAOYSA-N 0 0 481.530 3.174 50 5 JGBARN CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 ZINC000002073777 554023082 /nfs/dbraw/zinc/02/30/82/554023082.db2.gz FOMOLHRLWLHOBN-IBGZPJMESA-N 0 0 453.436 3.342 50 5 JGBARN N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000002222033 554101318 /nfs/dbraw/zinc/10/13/18/554101318.db2.gz BPYQGWMNWOZDOO-UHFFFAOYSA-N 0 0 466.906 3.256 50 5 JGBARN CCCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O ZINC000002229488 554104805 /nfs/dbraw/zinc/10/48/05/554104805.db2.gz AMFOFPCQIBGCEB-UHFFFAOYSA-N 0 0 494.504 3.477 50 5 JGBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)c1 ZINC000002253331 554116673 /nfs/dbraw/zinc/11/66/73/554116673.db2.gz IQTRVVNVYJTVHY-INIZCTEOSA-N 0 0 457.490 3.480 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000002286790 554133532 /nfs/dbraw/zinc/13/35/32/554133532.db2.gz AZFWKBYJKONFBB-JKALPCAWSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)c1c(N)n(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000002302921 554140476 /nfs/dbraw/zinc/14/04/76/554140476.db2.gz FZTKJLJPLPYNAM-UHFFFAOYSA-N 0 0 494.420 3.017 50 5 JGBARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1[N+](=O)[O-] ZINC000002641349 554260674 /nfs/dbraw/zinc/26/06/74/554260674.db2.gz KROMZLGSCFRFQZ-UHFFFAOYSA-N 0 0 458.323 3.357 50 5 JGBARN Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)n2)cc1 ZINC000002664515 554277423 /nfs/dbraw/zinc/27/74/23/554277423.db2.gz WJGFXGKZYAOODI-UHFFFAOYSA-N 0 0 475.504 3.226 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 ZINC000002665937 554278302 /nfs/dbraw/zinc/27/83/02/554278302.db2.gz WWVKCDGEUZEJQU-VLOXRPPESA-N 0 0 493.541 3.104 50 5 JGBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)Nc1ccc2c(c1)OCCO2 ZINC000002720074 554305482 /nfs/dbraw/zinc/30/54/82/554305482.db2.gz OLUNIGDYPYIZAB-UHFFFAOYSA-N 0 0 498.542 3.291 50 5 JGBARN CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)c(C(=O)NC2CCCCC2)n1 ZINC000002732389 554316383 /nfs/dbraw/zinc/31/63/83/554316383.db2.gz DCZXPCIGYNLILR-UHFFFAOYSA-N 0 0 471.440 3.036 50 5 JGBARN COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000002880193 554401993 /nfs/dbraw/zinc/40/19/93/554401993.db2.gz DGSGRHSNVXECGG-CQSZACIVSA-N 0 0 469.523 3.127 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1cccc([N+](=O)[O-])c1 ZINC000004542479 554477893 /nfs/dbraw/zinc/47/78/93/554477893.db2.gz HNURFCJIJZLLPY-LUKWVAJMSA-N 0 0 466.453 3.356 50 5 JGBARN COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000006289389 554527759 /nfs/dbraw/zinc/52/77/59/554527759.db2.gz ICXSVAUYGOKAOE-WOJGMQOQSA-N 0 0 484.490 3.449 50 5 JGBARN CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006600511 554555254 /nfs/dbraw/zinc/55/52/54/554555254.db2.gz GRLGIPMRURHOJN-UHFFFAOYSA-N 0 0 461.452 3.129 50 5 JGBARN COC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000008396690 554571741 /nfs/dbraw/zinc/57/17/41/554571741.db2.gz JMLJEDSPCGTGCG-UHFFFAOYSA-N 0 0 469.475 3.215 50 5 JGBARN Cn1cnnc1Sc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-] ZINC000008741519 554644031 /nfs/dbraw/zinc/64/40/31/554644031.db2.gz LKZYATNCUQSHKO-UHFFFAOYSA-N 0 0 458.931 3.490 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000008818886 554702781 /nfs/dbraw/zinc/70/27/81/554702781.db2.gz UMMSOLPPKNWVPA-BFQRBYDTSA-N 0 0 475.526 3.372 50 5 JGBARN O=C(NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12)c1ccc(Cl)cc1Cl ZINC000008826574 554716286 /nfs/dbraw/zinc/71/62/86/554716286.db2.gz KGKISOOXXVBSEF-BZDHPDOMSA-N 0 0 488.283 3.145 50 5 JGBARN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000008826464 554716332 /nfs/dbraw/zinc/71/63/32/554716332.db2.gz KLVRJSVPOZJFKY-KRWDZBQOSA-N 0 0 493.520 3.177 50 5 JGBARN CC(C)(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008869692 554763569 /nfs/dbraw/zinc/76/35/69/554763569.db2.gz OIERQZBXZDFHJA-FQEVSTJZSA-N 0 0 460.552 3.487 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1 ZINC000008916915 554811430 /nfs/dbraw/zinc/81/14/30/554811430.db2.gz XCLFDWHDQWQQEL-IBGZPJMESA-N 0 0 460.556 3.005 50 5 JGBARN O=[N+]([O-])c1ccc(N=P(c2nc3ccccc3o2)(N2CCOCC2)N2CCOCC2)cc1 ZINC000009090584 554891498 /nfs/dbraw/zinc/89/14/98/554891498.db2.gz SHBRIENPMUKIOF-UHFFFAOYSA-N 0 0 457.427 3.389 50 5 JGBARN CS(=O)(=O)c1ccc(NCCNC(=O)C2c3ccccc3Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000009112168 554899667 /nfs/dbraw/zinc/89/96/67/554899667.db2.gz SJVJTKLZUGMWIP-UHFFFAOYSA-N 0 0 467.503 3.464 50 5 JGBARN O=[N+]([O-])c1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)c1 ZINC000009137401 554933084 /nfs/dbraw/zinc/93/30/84/554933084.db2.gz ZNIMKYYOYRVDJX-UHFFFAOYSA-N 0 0 488.547 3.000 50 5 JGBARN Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009305237 555078280 /nfs/dbraw/zinc/07/82/80/555078280.db2.gz JIANEARXMHSSSC-UHFFFAOYSA-N 0 0 460.903 3.038 50 5 JGBARN CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009305111 555078303 /nfs/dbraw/zinc/07/83/03/555078303.db2.gz ROUYJLOQHVWPEP-UHFFFAOYSA-N 0 0 498.565 3.249 50 5 JGBARN Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009327688 555098080 /nfs/dbraw/zinc/09/80/80/555098080.db2.gz CRUPKXGUJZLTEZ-UHFFFAOYSA-N 0 0 459.915 3.324 50 5 JGBARN Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)s2)s1 ZINC000009369140 555132760 /nfs/dbraw/zinc/13/27/60/555132760.db2.gz QRRCIOYKCFDSQJ-UHFFFAOYSA-N 0 0 471.933 3.243 50 5 JGBARN COc1cc(CCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc(OC)c1OC ZINC000009373326 555135130 /nfs/dbraw/zinc/13/51/30/555135130.db2.gz XJPONQXYKWKBFS-UHFFFAOYSA-N 0 0 452.847 3.389 50 5 JGBARN Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 ZINC000009382112 555146387 /nfs/dbraw/zinc/14/63/87/555146387.db2.gz JCHFHAJFAPDREV-UHFFFAOYSA-N 0 0 465.491 3.471 50 5 JGBARN Cc1cc(C(=O)COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1CC(F)(F)F ZINC000009395974 555158540 /nfs/dbraw/zinc/15/85/40/555158540.db2.gz JZGZGTNFMODTIC-UHFFFAOYSA-N 0 0 455.389 3.121 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000009434553 555205515 /nfs/dbraw/zinc/20/55/15/555205515.db2.gz CLEZZFPADHPYSY-UHFFFAOYSA-N 0 0 451.867 3.463 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NC(c1ccccc1)c1ccccc1 ZINC000009445125 555218072 /nfs/dbraw/zinc/21/80/72/555218072.db2.gz AZDAKENPPLEZPM-UHFFFAOYSA-N 0 0 475.501 3.494 50 5 JGBARN Cc1ccc2nc(COC(=O)c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc(=O)n2c1 ZINC000009465487 555239861 /nfs/dbraw/zinc/23/98/61/555239861.db2.gz ORUYVZRXULMWJZ-UHFFFAOYSA-N 0 0 495.469 3.036 50 5 JGBARN CCN(CC)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009492005 555271039 /nfs/dbraw/zinc/27/10/39/555271039.db2.gz LPHJWVNNWIQQII-UHFFFAOYSA-N 0 0 455.920 3.321 50 5 JGBARN O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009507802 555292883 /nfs/dbraw/zinc/29/28/83/555292883.db2.gz QSDGXLZFYAYOPH-UHFFFAOYSA-N 0 0 473.283 3.322 50 5 JGBARN CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2C)o1 ZINC000009518644 555314103 /nfs/dbraw/zinc/31/41/03/555314103.db2.gz CWDBZHWXSOAPFH-UHFFFAOYSA-N 0 0 471.495 3.346 50 5 JGBARN COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000013147714 555346983 /nfs/dbraw/zinc/34/69/83/555346983.db2.gz TYUVOGUDIDRGTH-SFHVURJKSA-N 0 0 476.507 3.065 50 5 JGBARN Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1 ZINC000009549948 555348211 /nfs/dbraw/zinc/34/82/11/555348211.db2.gz SDTAVDLCJOTHDW-UHFFFAOYSA-N 0 0 451.932 3.274 50 5 JGBARN CCOc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000009661722 555365797 /nfs/dbraw/zinc/36/57/97/555365797.db2.gz DMTAEQMHDODBNG-UHFFFAOYSA-N 0 0 453.245 3.317 50 5 JGBARN O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009662104 555366932 /nfs/dbraw/zinc/36/69/32/555366932.db2.gz WJTHCWMFIRPFNC-KRWDZBQOSA-N 0 0 471.466 3.318 50 5 JGBARN COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009662317 555367805 /nfs/dbraw/zinc/36/78/05/555367805.db2.gz NDLTXXWWEJDXPN-UHFFFAOYSA-N 0 0 453.245 3.317 50 5 JGBARN Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c(O)c1 ZINC000013165156 555368239 /nfs/dbraw/zinc/36/82/39/555368239.db2.gz ONSPPKVWJHMSOT-UHFFFAOYSA-N 0 0 453.904 3.302 50 5 JGBARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000009602522 555428221 /nfs/dbraw/zinc/42/82/21/555428221.db2.gz LFWNEPMVRMLECB-UHFFFAOYSA-N 0 0 490.472 3.046 50 5 JGBARN Cc1ccc(C2=NN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H](c3ccco3)C2)cc1 ZINC000009703439 555428286 /nfs/dbraw/zinc/42/82/86/555428286.db2.gz GVWXGHRIEKUBPD-FQEVSTJZSA-N 0 0 458.430 3.470 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c1 ZINC000009714751 555444659 /nfs/dbraw/zinc/44/46/59/555444659.db2.gz XTLBOEGWOFERQL-UHFFFAOYSA-N 0 0 453.542 3.365 50 5 JGBARN C[C@H](NC(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000009720916 555452776 /nfs/dbraw/zinc/45/27/76/555452776.db2.gz AIPDXZKZWMAELK-RNXZQOMOSA-N 0 0 490.626 3.011 50 5 JGBARN Cn1c(SCCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1-c1cccs1 ZINC000009764110 555489407 /nfs/dbraw/zinc/48/94/07/555489407.db2.gz UMZTXMSCQOSFAQ-UHFFFAOYSA-N 0 0 453.571 3.450 50 5 JGBARN Cn1c(=O)c2c(nc1N1CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC1)sc1c2CCCC1 ZINC000013736591 555606068 /nfs/dbraw/zinc/60/60/68/555606068.db2.gz NECNWCAWFLVGGW-UHFFFAOYSA-N 0 0 487.969 3.398 50 5 JGBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc21 ZINC000010186945 555641231 /nfs/dbraw/zinc/64/12/31/555641231.db2.gz WCKMUQFXTWFIQC-LLVKDONJSA-N 0 0 468.538 3.066 50 5 JGBARN O=[N+]([O-])c1ccc(OCc2cccc(C3N=NC(=S)N3CCCN3CCOCC3)c2)cc1 ZINC000013959871 555662974 /nfs/dbraw/zinc/66/29/74/555662974.db2.gz TVDOWROCQOQYMS-UHFFFAOYSA-N 0 0 455.540 3.443 50 5 JGBARN O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccco3)c(=O)n(Cc3cccc([N+](=O)[O-])c3)c2c1 ZINC000020237171 555730981 /nfs/dbraw/zinc/73/09/81/555730981.db2.gz RICAWDKJYHQSAS-UHFFFAOYSA-N 0 0 488.500 3.433 50 5 JGBARN O=C(C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCc2sccc2C1 ZINC000010885248 555745025 /nfs/dbraw/zinc/74/50/25/555745025.db2.gz HCTBKLBERULQAI-UHFFFAOYSA-N 0 0 469.972 3.295 50 5 JGBARN CCOC(=O)C1=C(COC(=O)CSc2ccccc2[N+](=O)[O-])NC(=O)N[C@@H]1c1cccs1 ZINC000010960211 555749223 /nfs/dbraw/zinc/74/92/23/555749223.db2.gz DTJWCVQZTVLCMC-GOSISDBHSA-N 0 0 477.520 3.163 50 5 JGBARN Cc1csc(Sc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ncnc4[nH]cnc43)cc2[N+](=O)[O-])n1 ZINC000011166380 555764616 /nfs/dbraw/zinc/76/46/16/555764616.db2.gz MLHKWJZVYOXROX-JTQLQIEISA-N 0 0 485.507 3.361 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000011441405 555780554 /nfs/dbraw/zinc/78/05/54/555780554.db2.gz VTSLKMYJMCHWFT-UHFFFAOYSA-N 0 0 458.515 3.043 50 5 JGBARN Cc1cc(N2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1 ZINC000015117728 555878659 /nfs/dbraw/zinc/87/86/59/555878659.db2.gz LBAAMOORTYUQNB-UHFFFAOYSA-N 0 0 488.614 3.318 50 5 JGBARN COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c([N+](=O)[O-])c1 ZINC000015164294 555881405 /nfs/dbraw/zinc/88/14/05/555881405.db2.gz VVQGINLWWBENBJ-MRXNPFEDSA-N 0 0 482.990 3.196 50 5 JGBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1=O ZINC000015236606 555890070 /nfs/dbraw/zinc/89/00/70/555890070.db2.gz HYIGYQBNWURXQJ-OFVILXPXSA-N 0 0 461.474 3.469 50 5 JGBARN CC(C)Cn1c(=O)[nH]c(=O)c2c1NC(c1cccc([N+](=O)[O-])c1)=NC2(C(F)(F)F)C(F)(F)F ZINC000015304755 555894681 /nfs/dbraw/zinc/89/46/81/555894681.db2.gz DHEWVWGNJXJKNI-UHFFFAOYSA-N 0 0 479.337 3.293 50 5 JGBARN O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012051053 555896151 /nfs/dbraw/zinc/89/61/51/555896151.db2.gz GPQFSQHPHQSERS-UHFFFAOYSA-N 0 0 464.551 3.494 50 5 JGBARN CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3C)co2)s1 ZINC000015391427 555902772 /nfs/dbraw/zinc/90/27/72/555902772.db2.gz JRDYEZJIWRLDKY-UHFFFAOYSA-N 0 0 462.465 3.178 50 5 JGBARN O=C(Cn1c2c3ccccc3oc2c(=O)n(-c2ccccc2)c1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012140725 555919248 /nfs/dbraw/zinc/91/92/48/555919248.db2.gz SVYYRDFAONWSIK-UHFFFAOYSA-N 0 0 456.414 3.446 50 5 JGBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NCCc1ccc2c(c1)OCCO2 ZINC000012267671 555947272 /nfs/dbraw/zinc/94/72/72/555947272.db2.gz AWIMJRYUFQOTGD-UHFFFAOYSA-N 0 0 452.419 3.142 50 5 JGBARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c1 ZINC000023080638 556007061 /nfs/dbraw/zinc/00/70/61/556007061.db2.gz XWUBNHAHPVLQRT-UHFFFAOYSA-N 0 0 486.594 3.349 50 5 JGBARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)N2CCOCC2)c([N+](=O)[O-])c1 ZINC000023107720 556008886 /nfs/dbraw/zinc/00/88/86/556008886.db2.gz OYKNIKUBHDTCSB-HSZRJFAPSA-N 0 0 462.506 3.185 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(I)c1 ZINC000015822119 556010445 /nfs/dbraw/zinc/01/04/45/556010445.db2.gz UGRACGHKEPTPBG-UHFFFAOYSA-N 0 0 457.249 3.335 50 5 JGBARN CC(C)CNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl ZINC000012542436 556017708 /nfs/dbraw/zinc/01/77/08/556017708.db2.gz IUIAUIBNLJYMJB-UHFFFAOYSA-N 0 0 462.890 3.499 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2cnc3ccccc3c2)CC1 ZINC000012543292 556019143 /nfs/dbraw/zinc/01/91/43/556019143.db2.gz LKQSHPILEPZIST-UHFFFAOYSA-N 0 0 454.508 3.491 50 5 JGBARN CC(C)[C@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000012558573 556048298 /nfs/dbraw/zinc/04/82/98/556048298.db2.gz MPDBVFNCLHYIFD-FQEVSTJZSA-N 0 0 472.508 3.303 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023381270 556050167 /nfs/dbraw/zinc/05/01/67/556050167.db2.gz YJHHMVSWBDOIAI-JOCHJYFZSA-N 0 0 478.546 3.004 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000015881685 556053873 /nfs/dbraw/zinc/05/38/73/556053873.db2.gz FXFXOFKZQDYMTL-OAQYLSRUSA-N 0 0 474.514 3.169 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3cc(OC)ccc23)c([N+](=O)[O-])c1 ZINC000012563698 556058862 /nfs/dbraw/zinc/05/88/62/556058862.db2.gz KDGRPRCIFXETBF-UHFFFAOYSA-N 0 0 462.480 3.319 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000015934887 556072507 /nfs/dbraw/zinc/07/25/07/556072507.db2.gz DEJMNCHQRICWLY-UHFFFAOYSA-N 0 0 472.567 3.040 50 5 JGBARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C1=O ZINC000023953973 556103619 /nfs/dbraw/zinc/10/36/19/556103619.db2.gz KNNSLMSABYTLTN-QHCPKHFHSA-N 0 0 451.483 3.087 50 5 JGBARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C1=O ZINC000023953974 556103689 /nfs/dbraw/zinc/10/36/89/556103689.db2.gz KNNSLMSABYTLTN-HSZRJFAPSA-N 0 0 451.483 3.087 50 5 JGBARN O=[N+]([O-])c1cc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1F ZINC000016035400 556118978 /nfs/dbraw/zinc/11/89/78/556118978.db2.gz GUAGGYZNVUDCEK-UHFFFAOYSA-N 0 0 474.923 3.217 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012917463 556136718 /nfs/dbraw/zinc/13/67/18/556136718.db2.gz WKTKXXXYHAVTQL-UHFFFAOYSA-N 0 0 459.524 3.132 50 5 JGBARN Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)nn1-c1ccccc1[N+](=O)[O-] ZINC000024648204 556143596 /nfs/dbraw/zinc/14/35/96/556143596.db2.gz QGVWLBOGWNHCQD-UHFFFAOYSA-N 0 0 490.303 3.467 50 5 JGBARN CCN1C[C@@H](CN(C)C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)Oc2ccccc21 ZINC000024652268 556143953 /nfs/dbraw/zinc/14/39/53/556143953.db2.gz CINNTSXVDYKSMS-QGZVFWFLSA-N 0 0 454.483 3.029 50 5 JGBARN COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000025054062 556175557 /nfs/dbraw/zinc/17/55/57/556175557.db2.gz UBUBCGQTNAWONS-STQMWFEESA-N 0 0 461.858 3.180 50 5 JGBARN CC(=O)N1CCc2cc(NC(=O)COc3c(Br)cc(F)cc3[N+](=O)[O-])ccc21 ZINC000025063347 556177778 /nfs/dbraw/zinc/17/77/78/556177778.db2.gz HYPGIFCKZYQIEO-UHFFFAOYSA-N 0 0 452.236 3.423 50 5 JGBARN Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 ZINC000016991464 556195466 /nfs/dbraw/zinc/19/54/66/556195466.db2.gz ZGGQOTFHXDUOJK-UHFFFAOYSA-N 0 0 454.508 3.152 50 5 JGBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025921350 556239093 /nfs/dbraw/zinc/23/90/93/556239093.db2.gz ZWNORLZHBJHJAB-UHFFFAOYSA-N 0 0 469.494 3.159 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 ZINC000013057838 556252945 /nfs/dbraw/zinc/25/29/45/556252945.db2.gz MLGKIGXHWHLECY-CQSZACIVSA-N 0 0 472.450 3.298 50 5 JGBARN CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000013073259 556272783 /nfs/dbraw/zinc/27/27/83/556272783.db2.gz RZZIIOPQHOFFJB-UHFFFAOYSA-N 0 0 457.430 3.327 50 5 JGBARN Cc1nn(CC(=O)Nn2c(=O)c3ccccc3nc2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-] ZINC000027528448 556290328 /nfs/dbraw/zinc/29/03/28/556290328.db2.gz NCTGBMPLBGQWQR-UHFFFAOYSA-N 0 0 452.858 3.209 50 5 JGBARN COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000018136823 556292566 /nfs/dbraw/zinc/29/25/66/556292566.db2.gz HGINQJYNCOMGSY-LJQANCHMSA-N 0 0 478.427 3.076 50 5 JGBARN Cc1ccc(O)c(-c2n[nH]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(CCCN2CCOCC2)C3=O)c1 ZINC000027795494 556308171 /nfs/dbraw/zinc/30/81/71/556308171.db2.gz UNSRJQGUBWINIA-XMMPIXPASA-N 0 0 477.521 3.266 50 5 JGBARN CC[C@H](C)N(C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013114347 556318849 /nfs/dbraw/zinc/31/88/49/556318849.db2.gz TUZCTCLDRNQQIT-QFBILLFUSA-N 0 0 476.551 3.463 50 5 JGBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl ZINC000019203607 556333942 /nfs/dbraw/zinc/33/39/42/556333942.db2.gz BLHFSXGYKXYAMG-AWEZNQCLSA-N 0 0 450.710 3.312 50 5 JGBARN COc1cc(OC)cc([C@H](NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000029130354 556347216 /nfs/dbraw/zinc/34/72/16/556347216.db2.gz IZUHVIWJGPSYLP-NRFANRHFSA-N 0 0 451.483 3.439 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1 ZINC000013129109 556350620 /nfs/dbraw/zinc/35/06/20/556350620.db2.gz HYBDTXKHNQESOZ-UHFFFAOYSA-N 0 0 471.919 3.305 50 5 JGBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1 ZINC000013134935 556364952 /nfs/dbraw/zinc/36/49/52/556364952.db2.gz DGNWMMBIQMQHLG-UHFFFAOYSA-N 0 0 489.531 3.301 50 5 JGBARN O=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000019831060 556398093 /nfs/dbraw/zinc/39/80/93/556398093.db2.gz VEYIQUYORJTKTM-SFHVURJKSA-N 0 0 480.855 3.217 50 5 JGBARN CC1CCN(S(=O)(=O)c2ccc(NCCN3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000031576825 556399725 /nfs/dbraw/zinc/39/97/25/556399725.db2.gz BLQGWVZNCWHECT-UHFFFAOYSA-N 0 0 487.626 3.250 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1cc(Cl)ccc1Cl ZINC000031937315 556411695 /nfs/dbraw/zinc/41/16/95/556411695.db2.gz WKFWERCXAVOQLP-XHPQRKPJSA-N 0 0 471.300 3.411 50 5 JGBARN CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000032845684 556509521 /nfs/dbraw/zinc/50/95/21/556509521.db2.gz KHJGLQSWHRXUQC-UHFFFAOYSA-N 0 0 474.583 3.343 50 5 JGBARN Cc1ccc(-c2noc(CN3CCN(CCC(=O)Nc4ccc([N+](=O)[O-])cc4C)CC3)n2)cc1 ZINC000032903215 556529893 /nfs/dbraw/zinc/52/98/93/556529893.db2.gz RNKIZCJZCBNPCH-UHFFFAOYSA-N 0 0 464.526 3.408 50 5 JGBARN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCc1ccc(Cl)cc1 ZINC000032925499 556542267 /nfs/dbraw/zinc/54/22/67/556542267.db2.gz ZXMIFTCGOYPKFC-UHFFFAOYSA-N 0 0 458.858 3.306 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccc(O)cc2)CC1 ZINC000008686933 562953079 /nfs/dbraw/zinc/95/30/79/562953079.db2.gz PGISJEBRDRNMQI-UHFFFAOYSA-N 0 0 454.508 3.428 50 5 JGBARN COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000008687143 562953258 /nfs/dbraw/zinc/95/32/58/562953258.db2.gz OJUBWSRJQSSIBQ-UHFFFAOYSA-N 0 0 461.452 3.047 50 5 JGBARN O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000056949816 569593102 /nfs/dbraw/zinc/59/31/02/569593102.db2.gz QAHHMABHFRNNKT-UHFFFAOYSA-N 0 0 482.468 3.027 50 5 JGBARN CCOc1ccc2nc(N3CCN(CCNC(=O)c4cccc([N+](=O)[O-])c4)CC3)sc2c1 ZINC000056949759 569593103 /nfs/dbraw/zinc/59/31/03/569593103.db2.gz ZIAOAHUVBIQAHJ-UHFFFAOYSA-N 0 0 455.540 3.155 50 5 JGBARN Cc1ccc(NC(=O)CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc1 ZINC000062581000 569611869 /nfs/dbraw/zinc/61/18/69/569611869.db2.gz FLRUZEJHKHUBNW-UHFFFAOYSA-N 0 0 461.544 3.304 50 5 JGBARN COc1ccc([C@@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)cc1 ZINC000064787593 569627966 /nfs/dbraw/zinc/62/79/66/569627966.db2.gz JQTCOTNVHBPTMM-QHCPKHFHSA-N 0 0 476.489 3.051 50 5 JGBARN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000033937827 569639056 /nfs/dbraw/zinc/63/90/56/569639056.db2.gz ICXSVAUYGOKAOE-WQRHYEAKSA-N 0 0 484.490 3.449 50 5 JGBARN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034755573 569655909 /nfs/dbraw/zinc/65/59/09/569655909.db2.gz DVGDGGUMJSGYNU-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286375 569683857 /nfs/dbraw/zinc/68/38/57/569683857.db2.gz VWQVMJICVOIYBG-JOCHJYFZSA-N 0 0 499.955 3.242 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286342 569683867 /nfs/dbraw/zinc/68/38/67/569683867.db2.gz SFFJBPMAIACTJV-DEOSSOPVSA-N 0 0 493.564 3.205 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286344 569683915 /nfs/dbraw/zinc/68/39/15/569683915.db2.gz XWCRLVOGLPQJIW-XMMPIXPASA-N 0 0 493.564 3.205 50 5 JGBARN CC(C)(C)NS(=O)(=O)c1ccc(Nc2ccn(Cc3cn4ccccc4n3)n2)c([N+](=O)[O-])c1 ZINC000069512716 569693169 /nfs/dbraw/zinc/69/31/69/569693169.db2.gz KNBBJFRWNQRBNM-UHFFFAOYSA-N 0 0 469.527 3.308 50 5 JGBARN O=[N+]([O-])c1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000089814104 569719928 /nfs/dbraw/zinc/71/99/28/569719928.db2.gz CMHIKFFLQWUBCG-UHFFFAOYSA-N 0 0 475.527 3.004 50 5 JGBARN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035894330 569722795 /nfs/dbraw/zinc/72/27/95/569722795.db2.gz BUKQJAIMLVMECW-RBBKRZOGSA-N 0 0 490.482 3.340 50 5 JGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035894328 569722831 /nfs/dbraw/zinc/72/28/31/569722831.db2.gz BUKQJAIMLVMECW-IFMALSPDSA-N 0 0 490.482 3.340 50 5 JGBARN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000035894464 569723014 /nfs/dbraw/zinc/72/30/14/569723014.db2.gz GIGKWEIAFMTCRF-OFVILXPXSA-N 0 0 475.524 3.355 50 5 JGBARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000035894608 569723054 /nfs/dbraw/zinc/72/30/54/569723054.db2.gz VIVHBCCGVPWMSJ-XMSQKQJNSA-N 0 0 458.946 3.268 50 5 JGBARN O=C(NN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1cccc(Br)c1 ZINC000095470906 569723338 /nfs/dbraw/zinc/72/33/38/569723338.db2.gz QNTWBWDYQRYUFQ-UHFFFAOYSA-N 0 0 485.206 3.360 50 5 JGBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C(C)C ZINC000035945773 569732926 /nfs/dbraw/zinc/73/29/26/569732926.db2.gz JFVNBDDWXIKQTO-LJQANCHMSA-N 0 0 458.540 3.465 50 5 JGBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1 ZINC000035945782 569732963 /nfs/dbraw/zinc/73/29/63/569732963.db2.gz MBSAHDFCGOOJKE-LJQANCHMSA-N 0 0 456.524 3.219 50 5 JGBARN CCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945954 569733166 /nfs/dbraw/zinc/73/31/66/569733166.db2.gz OGHLZSJPJMDJDO-GOSISDBHSA-N 0 0 459.528 3.012 50 5 JGBARN CC(C)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)Nc2ccc(F)cc2)nn1C ZINC000096203458 569737390 /nfs/dbraw/zinc/73/73/90/569737390.db2.gz OPHQTQZGCGQBFV-UHFFFAOYSA-N 0 0 491.501 3.446 50 5 JGBARN CCn1nc(C(=O)NCc2ccco2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203532 569737550 /nfs/dbraw/zinc/73/75/50/569737550.db2.gz JDUSXJBGIOZWSW-UHFFFAOYSA-N 0 0 491.526 3.122 50 5 JGBARN CCCNC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000096203826 569737703 /nfs/dbraw/zinc/73/77/03/569737703.db2.gz NDTIIAJBSJUDDP-UHFFFAOYSA-N 0 0 467.548 3.129 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C(C)(C)C ZINC000096203673 569737758 /nfs/dbraw/zinc/73/77/58/569737758.db2.gz KRLWYXCBVNGKEO-UHFFFAOYSA-N 0 0 481.575 3.474 50 5 JGBARN CCCNC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCC)c1C ZINC000096203861 569737834 /nfs/dbraw/zinc/73/78/34/569737834.db2.gz NVFDQYUUNDCZCM-UHFFFAOYSA-N 0 0 481.575 3.475 50 5 JGBARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000097653604 569745526 /nfs/dbraw/zinc/74/55/26/569745526.db2.gz RYEYZQCSDVMWJP-WGEIWTTOSA-N 0 0 450.451 3.291 50 5 JGBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250488 569758258 /nfs/dbraw/zinc/75/82/58/569758258.db2.gz GLVAZZXKXBMREZ-RUZDIDTESA-N 0 0 476.577 3.496 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036331927 569763487 /nfs/dbraw/zinc/76/34/87/569763487.db2.gz ONSLGYPPXYOJSG-OPJGWUQDSA-N 0 0 458.474 3.374 50 5 JGBARN Nc1cccc(C(=O)[C@@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1 ZINC000100742322 569768476 /nfs/dbraw/zinc/76/84/76/569768476.db2.gz WQUGNUJNXOXSSG-SIKLNZKXSA-N 0 0 459.414 3.095 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000100809880 569770561 /nfs/dbraw/zinc/77/05/61/569770561.db2.gz IOBSCCLZUBBZDP-PKOBYXMFSA-N 0 0 457.534 3.107 50 5 JGBARN N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000100826320 569771850 /nfs/dbraw/zinc/77/18/50/569771850.db2.gz DONIREQDFYHLEF-UHFFFAOYSA-N 0 0 456.527 3.204 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)c1cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn31)CCC2 ZINC000036618909 569778561 /nfs/dbraw/zinc/77/85/61/569778561.db2.gz HDYODSAAKDPNFU-UHFFFAOYSA-N 0 0 464.463 3.289 50 5 JGBARN O=C(Nc1cnn(Cc2ccccc2F)c1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619386 569778649 /nfs/dbraw/zinc/77/86/49/569778649.db2.gz MPFBZZGSMRXHKE-UHFFFAOYSA-N 0 0 458.413 3.336 50 5 JGBARN COC(=O)c1c(C)c(C)sc1NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619416 569778664 /nfs/dbraw/zinc/77/86/64/569778664.db2.gz IMUKLNAFKMSQBK-UHFFFAOYSA-N 0 0 452.452 3.417 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NC3CCCCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101039060 569780273 /nfs/dbraw/zinc/78/02/73/569780273.db2.gz FQZXLEUPQFECLL-UHFFFAOYSA-N 0 0 471.561 3.442 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101047110 569780425 /nfs/dbraw/zinc/78/04/25/569780425.db2.gz XHBJRDDJOAHADX-UHFFFAOYSA-N 0 0 457.534 3.052 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1CCCOC(C)C)c2=O ZINC000101060335 569780804 /nfs/dbraw/zinc/78/08/04/569780804.db2.gz URIFCCJLPJNHAQ-UHFFFAOYSA-N 0 0 451.571 3.315 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1c(C)cccn1c2=O ZINC000101099641 569782550 /nfs/dbraw/zinc/78/25/50/569782550.db2.gz QTRCLZYDIOQSBI-UHFFFAOYSA-N 0 0 479.968 3.447 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccccc3)c2=N)cc1 ZINC000101106603 569783011 /nfs/dbraw/zinc/78/30/11/569783011.db2.gz VYYDCHBOINRIFM-UHFFFAOYSA-N 0 0 479.540 3.158 50 5 JGBARN N=c1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000101159041 569785025 /nfs/dbraw/zinc/78/50/25/569785025.db2.gz JQEMPMXSUIQIGE-UHFFFAOYSA-N 0 0 470.920 3.155 50 5 JGBARN N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1 ZINC000101161442 569785197 /nfs/dbraw/zinc/78/51/97/569785197.db2.gz SVFBVCISAMDQRI-UHFFFAOYSA-N 0 0 470.920 3.155 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N3CCC(C)CC3)c(=N)n1CCCOC(C)C)c2=O ZINC000101164834 569785444 /nfs/dbraw/zinc/78/54/44/569785444.db2.gz IZQSJWHXAOADLI-UHFFFAOYSA-N 0 0 451.571 3.124 50 5 JGBARN NC(=O)c1ccc(SCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000039969495 569812637 /nfs/dbraw/zinc/81/26/37/569812637.db2.gz HWEFLSZVBUNPMH-UHFFFAOYSA-N 0 0 482.484 3.149 50 5 JGBARN COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102708616 569816861 /nfs/dbraw/zinc/81/68/61/569816861.db2.gz BXGRRDAMTIFNNK-FDFHNCONSA-N 0 0 473.441 3.433 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149222 569818832 /nfs/dbraw/zinc/81/88/32/569818832.db2.gz AOOUJGFXFMYBBC-RBUKOAKNSA-N 0 0 486.573 3.130 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102746309 569820031 /nfs/dbraw/zinc/82/00/31/569820031.db2.gz PFGRXSHIOMYDAJ-FXAWDEMLSA-N 0 0 472.523 3.028 50 5 JGBARN COc1ccc(OC)c2c1CN(c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1[N+](=O)[O-])C[C@@H]2O ZINC000104276680 569844599 /nfs/dbraw/zinc/84/45/99/569844599.db2.gz NDHVMOBDVGSPJZ-YWZLYKJASA-N 0 0 491.566 3.086 50 5 JGBARN C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000049574817 569848915 /nfs/dbraw/zinc/84/89/15/569848915.db2.gz QPTLVMCHVSIUDO-GFCCVEGCSA-N 0 0 481.914 3.349 50 5 JGBARN CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCC)nc2N[C@@]1(O)c1ccccc1 ZINC000105917671 569853571 /nfs/dbraw/zinc/85/35/71/569853571.db2.gz VSTFDSMQQMKSKR-YIGJPRQDSA-N 0 0 496.545 3.372 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1C(C)C ZINC000106888835 569855871 /nfs/dbraw/zinc/85/58/71/569855871.db2.gz QOJPHXFBYVFRHX-UHFFFAOYSA-N 0 0 465.532 3.053 50 5 JGBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000227022512 570039720 /nfs/dbraw/zinc/03/97/20/570039720.db2.gz HZOKNNUDXLLVKD-BHDDXSALSA-N 0 0 479.420 3.499 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000245255025 570059832 /nfs/dbraw/zinc/05/98/32/570059832.db2.gz DRNYDDWCKMAVEX-GPDNFFQDSA-N 0 0 487.512 3.232 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccncc3)[C@H]2C1 ZINC000245279143 570061363 /nfs/dbraw/zinc/06/13/63/570061363.db2.gz FGRSXPDLGHXXPK-ZJSXRUAMSA-N 0 0 473.533 3.182 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccncc3)[C@H]2C1 ZINC000245279142 570061421 /nfs/dbraw/zinc/06/14/21/570061421.db2.gz FGRSXPDLGHXXPK-XUZZJYLKSA-N 0 0 473.533 3.182 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000245343105 570067118 /nfs/dbraw/zinc/06/71/18/570067118.db2.gz FSARLZMSZOQKDF-BHIYHBOVSA-N 0 0 456.543 3.359 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000245343724 570067367 /nfs/dbraw/zinc/06/73/67/570067367.db2.gz XVEUGMHPKXZMCM-BHIYHBOVSA-N 0 0 454.527 3.135 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]23)C1O ZINC000248121415 570074550 /nfs/dbraw/zinc/07/45/50/570074550.db2.gz DXSAHCHJDKAGLU-OLKYXYMISA-N 0 0 496.479 3.365 50 5 JGBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248340274 570078108 /nfs/dbraw/zinc/07/81/08/570078108.db2.gz UQMNCONZWQQSDX-GSRZOBFVSA-N 0 0 480.908 3.296 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000252627738 570088660 /nfs/dbraw/zinc/08/86/60/570088660.db2.gz SASHCWWFWKGBAE-KZJDOYOISA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252668901 570091386 /nfs/dbraw/zinc/09/13/86/570091386.db2.gz FWMOHJNSERLROP-NRFANRHFSA-N 0 0 463.515 3.015 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000253488071 570099982 /nfs/dbraw/zinc/09/99/82/570099982.db2.gz WORYSKVAVHYIQX-HCXYKTFWSA-N 0 0 484.390 3.211 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000253488072 570100005 /nfs/dbraw/zinc/10/00/05/570100005.db2.gz WORYSKVAVHYIQX-OKYOBFRVSA-N 0 0 484.390 3.211 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O ZINC000001062900 194012571 /nfs/dbraw/zinc/01/25/71/194012571.db2.gz ZXFWBOBVRCJQHN-UHFFFAOYSA-N 0 0 472.317 3.079 50 5 JGBARN O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001119090 194032302 /nfs/dbraw/zinc/03/23/02/194032302.db2.gz KBXILBLQULMOMM-UHFFFAOYSA-N 0 0 455.492 3.133 50 5 JGBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(I)cn1 ZINC000001126636 194036500 /nfs/dbraw/zinc/03/65/00/194036500.db2.gz ZNXPSIAIAYQBPJ-QPJJXVBHSA-N 0 0 454.249 3.121 50 5 JGBARN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000001177731 194062555 /nfs/dbraw/zinc/06/25/55/194062555.db2.gz AQBHLYOGHGMXLX-UHFFFAOYSA-N 0 0 451.504 3.409 50 5 JGBARN NC(=O)c1c(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 ZINC000001807646 194144179 /nfs/dbraw/zinc/14/41/79/194144179.db2.gz ZWBGSIDTFTXLES-UHFFFAOYSA-N 0 0 484.534 3.429 50 5 JGBARN COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000002374239 194160160 /nfs/dbraw/zinc/16/01/60/194160160.db2.gz FHGQMLBDXOXDRK-UHFFFAOYSA-N 0 0 486.553 3.213 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000002918907 194169183 /nfs/dbraw/zinc/16/91/83/194169183.db2.gz CYUVWXDTIBAATP-VLOXRPPESA-N 0 0 493.541 3.024 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1C ZINC000002922554 194169939 /nfs/dbraw/zinc/16/99/39/194169939.db2.gz IDXAHXOHZJJRKI-UHFFFAOYSA-N 0 0 499.549 3.194 50 5 JGBARN COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)c1 ZINC000002956783 194179986 /nfs/dbraw/zinc/17/99/86/194179986.db2.gz KMGCPHUAWNAKGV-UHFFFAOYSA-N 0 0 494.529 3.189 50 5 JGBARN O=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)NC[C@@H]1CCCO1 ZINC000002968976 194186830 /nfs/dbraw/zinc/18/68/30/194186830.db2.gz VBSGVRORYBYPNU-INIZCTEOSA-N 0 0 464.507 3.240 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1cccc(C(F)(F)F)c1 ZINC000003009154 194203089 /nfs/dbraw/zinc/20/30/89/194203089.db2.gz AJZFVZPKYLBKTD-UHFFFAOYSA-N 0 0 466.397 3.480 50 5 JGBARN COc1ccc(-n2nc3c(c2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CS(=O)(=O)C3)cc1 ZINC000003009416 194203455 /nfs/dbraw/zinc/20/34/55/194203455.db2.gz SBMDZLMYGPGTBZ-UHFFFAOYSA-N 0 0 462.871 3.123 50 5 JGBARN COc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000003217288 194241226 /nfs/dbraw/zinc/24/12/26/194241226.db2.gz MWNAYDQKUGUTJK-UHFFFAOYSA-N 0 0 483.399 3.254 50 5 JGBARN C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003298233 194271470 /nfs/dbraw/zinc/27/14/70/194271470.db2.gz DKRAEHZCNDXAOM-CYBMUJFWSA-N 0 0 456.842 3.037 50 5 JGBARN CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1 ZINC000003354392 194297229 /nfs/dbraw/zinc/29/72/29/194297229.db2.gz JIDFYZNZNMYLDN-UHFFFAOYSA-N 0 0 488.547 3.447 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000003364745 194302517 /nfs/dbraw/zinc/30/25/17/194302517.db2.gz LQHIVLSRRRAMGS-OAHLLOKOSA-N 0 0 488.456 3.487 50 5 JGBARN COc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1OC ZINC000003408383 194314585 /nfs/dbraw/zinc/31/45/85/194314585.db2.gz CGOJJXPOHUANHJ-FQEVSTJZSA-N 0 0 478.885 3.446 50 5 JGBARN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000003427016 194320580 /nfs/dbraw/zinc/32/05/80/194320580.db2.gz MJTCGVRALDAPRA-UHFFFAOYSA-N 0 0 488.909 3.418 50 5 JGBARN Cc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000003545514 194336615 /nfs/dbraw/zinc/33/66/15/194336615.db2.gz MQSQTJDMDKKELJ-UHFFFAOYSA-N 0 0 461.430 3.269 50 5 JGBARN Cc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000003545173 194336624 /nfs/dbraw/zinc/33/66/24/194336624.db2.gz TZBZZMATMDWFNE-QGZVFWFLSA-N 0 0 475.457 3.332 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-] ZINC000003593424 194340183 /nfs/dbraw/zinc/34/01/83/194340183.db2.gz IDZSIFBGTDTGBM-LJQANCHMSA-N 0 0 461.272 3.071 50 5 JGBARN C[C@@H](NC(=O)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1)c1ccc2ccccc2c1 ZINC000009118537 194540998 /nfs/dbraw/zinc/54/09/98/194540998.db2.gz DGVVBEFNZPLZSZ-MRXNPFEDSA-N 0 0 482.562 3.489 50 5 JGBARN CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009095865 194527529 /nfs/dbraw/zinc/52/75/29/194527529.db2.gz NMIXHPPKOBTLIE-QGZVFWFLSA-N 0 0 472.502 3.302 50 5 JGBARN CC(=O)N1CCN(c2ccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])cc2)CC1 ZINC000009129461 194558825 /nfs/dbraw/zinc/55/88/25/194558825.db2.gz FHEPYMUYVXHHOM-UHFFFAOYSA-N 0 0 488.566 3.230 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000009402850 194741061 /nfs/dbraw/zinc/74/10/61/194741061.db2.gz OINWRMDSCSENST-UHFFFAOYSA-N 0 0 453.480 3.011 50 5 JGBARN COc1cc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)cc1[N+](=O)[O-] ZINC000009377787 194724441 /nfs/dbraw/zinc/72/44/41/194724441.db2.gz JDXGYGPDVQGRRC-UHFFFAOYSA-N 0 0 466.479 3.065 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000009612411 194817564 /nfs/dbraw/zinc/81/75/64/194817564.db2.gz BONXRFCCOOROPO-QGZVFWFLSA-N 0 0 465.462 3.475 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN32)c([N+](=O)[O-])c1 ZINC000009617154 194825004 /nfs/dbraw/zinc/82/50/04/194825004.db2.gz XVXWLEQSFGYTNP-UHFFFAOYSA-N 0 0 486.506 3.180 50 5 JGBARN Cc1nc2c3ccccc3n3c(CCCC(=O)N4CCN(c5ccccc5F)CC4)nnc3n2n1 ZINC000009860219 195000407 /nfs/dbraw/zinc/00/04/07/195000407.db2.gz HYGYUOHYROSQID-UHFFFAOYSA-N 0 0 472.528 3.044 50 5 JGBARN CS(=O)(=O)c1ccc(NCCNC(=O)c2ccc(-n3cnc4ccccc43)cc2)c([N+](=O)[O-])c1 ZINC000009933011 195025117 /nfs/dbraw/zinc/02/51/17/195025117.db2.gz JUJRBUNPAAJMMF-UHFFFAOYSA-N 0 0 479.518 3.179 50 5 JGBARN CCOC(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907791 195018494 /nfs/dbraw/zinc/01/84/94/195018494.db2.gz DOKSWZFBLVXKGY-UHFFFAOYSA-N 0 0 468.510 3.461 50 5 JGBARN CCCOC(=O)c1cc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009933575 195025493 /nfs/dbraw/zinc/02/54/93/195025493.db2.gz CJGAFNHOGBIWGY-UHFFFAOYSA-N 0 0 498.536 3.087 50 5 JGBARN O=[N+]([O-])c1ccc(NCc2ccc(OC(F)(F)F)cc2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012594815 195043004 /nfs/dbraw/zinc/04/30/04/195043004.db2.gz KOUGQHGUSFCLAF-UHFFFAOYSA-N 0 0 461.418 3.126 50 5 JGBARN CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012632467 195064643 /nfs/dbraw/zinc/06/46/43/195064643.db2.gz HKKXXLYPQJSXTO-UHFFFAOYSA-N 0 0 480.352 3.121 50 5 JGBARN O=C(NCCc1cccs1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000012754076 195107563 /nfs/dbraw/zinc/10/75/63/195107563.db2.gz RXSASXXMYOFWCE-UHFFFAOYSA-N 0 0 457.961 3.069 50 5 JGBARN Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)cc2c1 ZINC000012753668 195107295 /nfs/dbraw/zinc/10/72/95/195107295.db2.gz NZWRNGANXRSUKI-UHFFFAOYSA-N 0 0 468.535 3.215 50 5 JGBARN O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012792332 195132999 /nfs/dbraw/zinc/13/29/99/195132999.db2.gz FHQRLGOYACKTFJ-UHFFFAOYSA-N 0 0 476.511 3.004 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2=O)CC1 ZINC000012894563 195174586 /nfs/dbraw/zinc/17/45/86/195174586.db2.gz YVSFDGHCAOFDFT-UHFFFAOYSA-N 0 0 486.550 3.069 50 5 JGBARN O=C(c1ccc2nc3cc(Cl)ccc3c(=O)n2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646357 195195288 /nfs/dbraw/zinc/19/52/88/195195288.db2.gz LMNRVGJBXVQQAP-UHFFFAOYSA-N 0 0 463.881 3.372 50 5 JGBARN COc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1 ZINC000020610030 195183071 /nfs/dbraw/zinc/18/30/71/195183071.db2.gz DROYPJSRXZNOIW-UHFFFAOYSA-N 0 0 474.477 3.426 50 5 JGBARN O=C(CCC(=O)N1C[C@@H]2CCCN2c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020987820 195261278 /nfs/dbraw/zinc/26/12/78/195261278.db2.gz ADJQSXKVKAANIR-NRFANRHFSA-N 0 0 463.538 3.039 50 5 JGBARN CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)O2)cc1OC(C)=O ZINC000021091598 195274923 /nfs/dbraw/zinc/27/49/23/195274923.db2.gz QZCZPSMCGPHKRM-HXUWFJFHSA-N 0 0 461.814 3.338 50 5 JGBARN Cc1cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000021172701 195289627 /nfs/dbraw/zinc/28/96/27/195289627.db2.gz VVGSBESWBGJHPT-SFHVURJKSA-N 0 0 482.493 3.093 50 5 JGBARN CCN(Cc1cccc(F)c1)C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057696934 195357804 /nfs/dbraw/zinc/35/78/04/195357804.db2.gz JNLZZVMUYVMCIK-UHFFFAOYSA-N 0 0 451.502 3.453 50 5 JGBARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2)cc1 ZINC000057964544 195361051 /nfs/dbraw/zinc/36/10/51/195361051.db2.gz WFMOXRPQFVGQPP-UHFFFAOYSA-N 0 0 461.316 3.321 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1 ZINC000058087246 195364302 /nfs/dbraw/zinc/36/43/02/195364302.db2.gz ANYUMFQUFYMGDB-UHFFFAOYSA-N 0 0 461.953 3.053 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Nc1ccn(CCc2ccccn2)n1 ZINC000058224319 195374514 /nfs/dbraw/zinc/37/45/14/195374514.db2.gz VTZOCIKZVAJJOR-UHFFFAOYSA-N 0 0 456.528 3.347 50 5 JGBARN Cc1c(C(=O)NC(C)C)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203595 129987292 /nfs/dbraw/zinc/98/72/92/129987292.db2.gz KEEYEJRNQVDFDF-UHFFFAOYSA-N 0 0 479.559 3.396 50 5 JGBARN Cc1c(C(N)=O)nn(-c2cccc(C)c2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096291881 130043583 /nfs/dbraw/zinc/04/35/83/130043583.db2.gz RTZKIWIIZGZELX-UHFFFAOYSA-N 0 0 485.522 3.038 50 5 JGBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(S(=O)(=O)CC)CC2)n1 ZINC000096317124 130060508 /nfs/dbraw/zinc/06/05/08/130060508.db2.gz AFNIJZOUVQKVNS-INIZCTEOSA-N 0 0 461.588 3.269 50 5 JGBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1 ZINC000096317137 130060512 /nfs/dbraw/zinc/06/05/12/130060512.db2.gz YGNXJYCMWLQQSM-PXNSSMCTSA-N 0 0 467.570 3.483 50 5 JGBARN CCCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 ZINC000004125281 520440128 /nfs/dbraw/zinc/44/01/28/520440128.db2.gz RCCPPAAPJIEFFJ-UHFFFAOYSA-N 0 0 454.527 3.183 50 5 JGBARN CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412649 520526115 /nfs/dbraw/zinc/52/61/15/520526115.db2.gz NHRKTOMYMLWPDX-SFHVURJKSA-N 0 0 453.480 3.435 50 5 JGBARN CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412648 520526731 /nfs/dbraw/zinc/52/67/31/520526731.db2.gz NHRKTOMYMLWPDX-GOSISDBHSA-N 0 0 453.480 3.435 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000016699996 520817202 /nfs/dbraw/zinc/81/72/02/520817202.db2.gz ONEMLECLZOJZOV-GTENMVSRSA-N 0 0 469.544 3.157 50 5 JGBARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000089267836 521193656 /nfs/dbraw/zinc/19/36/56/521193656.db2.gz TXHAEAQICQMKCB-UHFFFAOYSA-N 0 0 463.512 3.429 50 5 JGBARN CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383223 521696431 /nfs/dbraw/zinc/69/64/31/521696431.db2.gz XWOVDVLONAIALL-SFHVURJKSA-N 0 0 455.534 3.227 50 5 JGBARN CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000014943637 521696663 /nfs/dbraw/zinc/69/66/63/521696663.db2.gz SCERFEKBRNJHCK-KRWDZBQOSA-N 0 0 473.524 3.366 50 5 JGBARN CN(CCCC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016362209 522716773 /nfs/dbraw/zinc/71/67/73/522716773.db2.gz FXFHSAPFXIICNA-UHFFFAOYSA-N 0 0 459.568 3.477 50 5 JGBARN COc1cc(OC)c(C2=CCN(C(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)CC2)c(OC)c1 ZINC000026003072 522789608 /nfs/dbraw/zinc/78/96/08/522789608.db2.gz FYHYQWMQZWDGPW-UHFFFAOYSA-N 0 0 456.451 3.321 50 5 JGBARN CCn1c(=O)cc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21 ZINC000020285059 523110243 /nfs/dbraw/zinc/11/02/43/523110243.db2.gz NRDHYMFUDCFDTD-UHFFFAOYSA-N 0 0 452.536 3.371 50 5 JGBARN COc1ccc(-c2ccc(CCC(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1 ZINC000016230790 523132217 /nfs/dbraw/zinc/13/22/17/523132217.db2.gz GVTVDSKPXQPRLT-UHFFFAOYSA-N 0 0 499.545 3.329 50 5 JGBARN COc1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000013574100 523318130 /nfs/dbraw/zinc/31/81/30/523318130.db2.gz MEAGECLFEKOHJK-UHFFFAOYSA-N 0 0 467.482 3.058 50 5 JGBARN CN(Cc1ccccc1Br)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012517494 523356407 /nfs/dbraw/zinc/35/64/07/523356407.db2.gz TWTMEJXMHOJLIF-UHFFFAOYSA-N 0 0 470.345 3.015 50 5 JGBARN COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000001174116 523588322 /nfs/dbraw/zinc/58/83/22/523588322.db2.gz RMQQXSRLDWMJQB-HDICACEKSA-N 0 0 464.430 3.099 50 5 JGBARN CN(C(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000005981482 523840374 /nfs/dbraw/zinc/84/03/74/523840374.db2.gz ACIYYLWVSCUYEQ-LJQANCHMSA-N 0 0 486.575 3.185 50 5 JGBARN COc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013371855 524215454 /nfs/dbraw/zinc/21/54/54/524215454.db2.gz YWUDDXBLVCAIIA-INIZCTEOSA-N 0 0 497.957 3.056 50 5 JGBARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)/C=C\c3cccc([N+](=O)[O-])c3)CC2)c1C ZINC000034695705 524251246 /nfs/dbraw/zinc/25/12/46/524251246.db2.gz OVAIZNXCFHPKJJ-HJWRWDBZSA-N 0 0 457.552 3.375 50 5 JGBARN COc1ccccc1N(CC(=O)NCC(F)(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000016695134 524527128 /nfs/dbraw/zinc/52/71/28/524527128.db2.gz JZERKHIOGRWYTI-UHFFFAOYSA-N 0 0 481.836 3.131 50 5 JGBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1[N+](=O)[O-] ZINC000020464129 524930012 /nfs/dbraw/zinc/93/00/12/524930012.db2.gz SYYYISVJFAHUOC-NARGUJOISA-N 0 0 480.908 3.296 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC ZINC000008626604 525039416 /nfs/dbraw/zinc/03/94/16/525039416.db2.gz WWJZFPXUIRGBDF-UHFFFAOYSA-N 0 0 475.445 3.142 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000013601166 525049496 /nfs/dbraw/zinc/04/94/96/525049496.db2.gz MKGZZZMJXBMWSR-CHWSQXEVSA-N 0 0 453.904 3.298 50 5 JGBARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000012294056 525216796 /nfs/dbraw/zinc/21/67/96/525216796.db2.gz NDOHQNCPAMAMBR-WVWKGNOCSA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc([C@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)N2CCOCC2)cc1 ZINC000014899914 525357739 /nfs/dbraw/zinc/35/77/39/525357739.db2.gz ZERPLWLYCSRNBD-SANMLTNESA-N 0 0 471.557 3.353 50 5 JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000012294054 525385258 /nfs/dbraw/zinc/38/52/58/525385258.db2.gz MYJFPEZEIOFBBQ-IMEWXKHHSA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021763165 525465986 /nfs/dbraw/zinc/46/59/86/525465986.db2.gz UDNGYFLDUMGUJY-UHFFFAOYSA-N 0 0 482.415 3.416 50 5 JGBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccco3)c2=N)cc1C ZINC000002890386 525632516 /nfs/dbraw/zinc/63/25/16/525632516.db2.gz CBPDUQRVRQXSMB-UHFFFAOYSA-N 0 0 460.515 3.220 50 5 JGBARN Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c2cc1Cl ZINC000016520115 525690756 /nfs/dbraw/zinc/69/07/56/525690756.db2.gz DFMOXELPMNVBKZ-UHFFFAOYSA-N 0 0 477.926 3.170 50 5 JGBARN Cc1nn(Cn2cc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)cn2)c(C)c1Cl ZINC000002786227 526300214 /nfs/dbraw/zinc/30/02/14/526300214.db2.gz GSITUOMMEKRNAY-UHFFFAOYSA-N 0 0 472.893 3.471 50 5 JGBARN O=C(CCC(=O)c1ccccc1)NCCC(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000016695427 526388649 /nfs/dbraw/zinc/38/86/49/526388649.db2.gz OHZKLIYXTPGPHI-UHFFFAOYSA-N 0 0 495.410 3.265 50 5 JGBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000016050969 526424799 /nfs/dbraw/zinc/42/47/99/526424799.db2.gz OUPVEGHGGXYVCS-QFIPXVFZSA-N 0 0 488.452 3.412 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250601 526715394 /nfs/dbraw/zinc/71/53/94/526715394.db2.gz AFUXRMRQNXRXMG-RUZDIDTESA-N 0 0 476.577 3.496 50 5 JGBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H](C(=O)N1CCc2ccccc2C1)n1cc(Cl)ccc1=O ZINC000012464435 526778897 /nfs/dbraw/zinc/77/88/97/526778897.db2.gz HXMPIEFCOOKMJF-OAQYLSRUSA-N 0 0 451.866 3.419 50 5 JGBARN O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000040071203 526835845 /nfs/dbraw/zinc/83/58/45/526835845.db2.gz RZFRMWVABKWKMM-UHFFFAOYSA-N 0 0 483.838 3.342 50 5 JGBARN Cc1onc(C(=O)Nc2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022757660 526855877 /nfs/dbraw/zinc/85/58/77/526855877.db2.gz KDBRSPMUZVPHDX-UHFFFAOYSA-N 0 0 497.340 3.329 50 5 JGBARN O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001178546 526945301 /nfs/dbraw/zinc/94/53/01/526945301.db2.gz QJQQEWQZDWBSKE-UHFFFAOYSA-N 0 0 481.530 3.174 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 ZINC000024641352 526996469 /nfs/dbraw/zinc/99/64/69/526996469.db2.gz ZCPNCBNZFGHRDA-CQSZACIVSA-N 0 0 459.524 3.461 50 5 JGBARN O=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000012249906 527007806 /nfs/dbraw/zinc/00/78/06/527007806.db2.gz MEAREUYVANSYDE-QGZVFWFLSA-N 0 0 465.487 3.319 50 5 JGBARN Cn1c2cn(-c3cc(N)c(Cl)cc3Cl)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443261 527118445 /nfs/dbraw/zinc/11/84/45/527118445.db2.gz PKPWQMUJJIMKNP-UHFFFAOYSA-N 0 0 460.277 3.492 50 5 JGBARN O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc([C@H]3COc4ccccc4O3)nn12 ZINC000016267326 527431912 /nfs/dbraw/zinc/43/19/12/527431912.db2.gz WLRSEVLGCSEBAZ-GTBBCORBSA-N 0 0 474.454 3.379 50 5 JGBARN O=c1/c(=C\c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])sc2nc3ccccc3n12 ZINC000033417115 527433138 /nfs/dbraw/zinc/43/31/38/527433138.db2.gz VLKXACPJEVJSAE-CPNJWEJPSA-N 0 0 479.495 3.133 50 5 JGBARN O=C(Nc1ccccc1[N+](=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000016134064 527436811 /nfs/dbraw/zinc/43/68/11/527436811.db2.gz PWALJXRCDDFTEV-FQEVSTJZSA-N 0 0 460.402 3.349 50 5 JGBARN Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1noc(C)c1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000022572170 527543040 /nfs/dbraw/zinc/54/30/40/527543040.db2.gz BCAYXMXFTCZLMA-UHFFFAOYSA-N 0 0 463.498 3.485 50 5 JGBARN Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N(CC(C)C)C1=O ZINC000022562762 527688817 /nfs/dbraw/zinc/68/88/17/527688817.db2.gz LCMFWHDPCDYUHD-GIJQJNRQSA-N 0 0 456.528 3.204 50 5 JGBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccncc1 ZINC000102920172 535139425 /nfs/dbraw/zinc/13/94/25/535139425.db2.gz AKOOTQJKZLFQNE-XAYXJRQQSA-N 0 0 459.506 3.071 50 5 JGBARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000000881984 553818988 /nfs/dbraw/zinc/81/89/88/553818988.db2.gz FVKCKWDAELEESZ-UHFFFAOYSA-N 0 0 450.904 3.220 50 5 aggregator JGBARN COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1 ZINC000000985530 553893166 /nfs/dbraw/zinc/89/31/66/553893166.db2.gz YOQQJRLQRQDJJK-VWLOTQADSA-N 0 0 485.500 3.319 50 5 JGBARN Cc1cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001865173 553998875 /nfs/dbraw/zinc/99/88/75/553998875.db2.gz YQZKYRBHXFSAGO-UHFFFAOYSA-N 0 0 494.459 3.347 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000002058960 554015680 /nfs/dbraw/zinc/01/56/80/554015680.db2.gz HBOWQSKLFMOLNC-CNSVBDKNSA-N 0 0 463.515 3.015 50 5 JGBARN CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)cc3)sc2c1 ZINC000002103607 554044156 /nfs/dbraw/zinc/04/41/56/554044156.db2.gz CKNVPEUYWNJBNW-UHFFFAOYSA-N 0 0 457.493 3.105 50 5 JGBARN CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2sc(S(=O)(=O)CC)cc2[N+](=O)[O-])s1 ZINC000002239759 554109188 /nfs/dbraw/zinc/10/91/88/554109188.db2.gz AWDXTHGCEUUNNM-UHFFFAOYSA-N 0 0 472.569 3.364 50 5 JGBARN O=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)NC[C@H]1CCCO1 ZINC000002476379 554225557 /nfs/dbraw/zinc/22/55/57/554225557.db2.gz HUFJPMJOCCQIGP-CQSZACIVSA-N 0 0 498.542 3.392 50 5 JGBARN C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O ZINC000002644703 554262436 /nfs/dbraw/zinc/26/24/36/554262436.db2.gz NNRBRTSVSONAMB-IBGZPJMESA-N 0 0 462.256 3.191 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1cc([N+](=O)[O-])ccc1F ZINC000002652011 554267990 /nfs/dbraw/zinc/26/79/90/554267990.db2.gz XPCRWHODMTVGFX-UHFFFAOYSA-N 0 0 487.465 3.008 50 5 JGBARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002665087 554277974 /nfs/dbraw/zinc/27/79/74/554277974.db2.gz SIXRZPOLAADTDP-UHFFFAOYSA-N 0 0 474.498 3.402 50 5 JGBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)N1CCc2ccccc21 ZINC000002720064 554305470 /nfs/dbraw/zinc/30/54/70/554305470.db2.gz KSWJPWIWOYHIPB-UHFFFAOYSA-N 0 0 466.544 3.470 50 5 JGBARN Cc1nn(CCCn2c(=O)c3ccccc3nc2SCn2ccc([N+](=O)[O-])n2)cc1Cl ZINC000002733866 554318226 /nfs/dbraw/zinc/31/82/26/554318226.db2.gz IJVHSWNMMANOCC-UHFFFAOYSA-N 0 0 459.919 3.500 50 5 JGBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000002855512 554382675 /nfs/dbraw/zinc/38/26/75/554382675.db2.gz VCQNQKOSBQOFMS-UHFFFAOYSA-N 0 0 455.492 3.433 50 5 JGBARN COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000002861592 554388172 /nfs/dbraw/zinc/38/81/72/554388172.db2.gz GACHKAQSKFNQLX-UHFFFAOYSA-N 0 0 457.464 3.422 50 5 JGBARN Cc1cc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)ccc1Br ZINC000002881749 554403895 /nfs/dbraw/zinc/40/38/95/554403895.db2.gz SJRRQOPGEUWOCT-UHFFFAOYSA-N 0 0 456.318 3.379 50 5 JGBARN Cc1cc(C(=O)OCC[C@H]2CCCCN2C2=NS(=O)(=O)c3ccccc32)ccc1[N+](=O)[O-] ZINC000003583405 554466664 /nfs/dbraw/zinc/46/66/64/554466664.db2.gz OZEOXSLYMDLCBD-QGZVFWFLSA-N 0 0 457.508 3.454 50 5 JGBARN Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000008385730 554568923 /nfs/dbraw/zinc/56/89/23/554568923.db2.gz JAEOYBIVTRDLDJ-UHFFFAOYSA-N 0 0 455.540 3.217 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008397764 554572623 /nfs/dbraw/zinc/57/26/23/554572623.db2.gz FWMOHJNSERLROP-PRWBYUBPSA-N 0 0 463.515 3.015 50 5 JGBARN Cc1nn(C)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1[N+](=O)[O-] ZINC000008456238 554600282 /nfs/dbraw/zinc/60/02/82/554600282.db2.gz PJBZDDZZJUMEDW-UHFFFAOYSA-N 0 0 473.555 3.136 50 5 JGBARN O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008744548 554647820 /nfs/dbraw/zinc/64/78/20/554647820.db2.gz QMRFSXVMOVFSFJ-UHFFFAOYSA-N 0 0 472.501 3.473 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccc2c(c1)OCO2 ZINC000008826298 554715883 /nfs/dbraw/zinc/71/58/83/554715883.db2.gz KEHHDRRBCHNRGJ-UHFFFAOYSA-N 0 0 463.446 3.409 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccnc1Cl ZINC000008881742 554776698 /nfs/dbraw/zinc/77/66/98/554776698.db2.gz RGOVGBGGKBKMDP-INIZCTEOSA-N 0 0 469.281 3.233 50 5 JGBARN Cc1cc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000008883498 554778222 /nfs/dbraw/zinc/77/82/22/554778222.db2.gz WLQAOBQETBMGDX-GOSISDBHSA-N 0 0 474.473 3.446 50 5 JGBARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1Cc1ccc(F)cc1 ZINC000008974257 554845848 /nfs/dbraw/zinc/84/58/48/554845848.db2.gz WHZDZLZOGSMDAZ-YKSBVNFPSA-N 0 0 466.469 3.304 50 5 JGBARN Cn1cc([C@H]2OCCn3c(-c4cccc([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)c2ccccc21 ZINC000008997639 554859103 /nfs/dbraw/zinc/85/91/03/554859103.db2.gz BHXCIQVNVUPKHZ-XMMPIXPASA-N 0 0 485.500 3.225 50 5 JGBARN O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000009065283 554885287 /nfs/dbraw/zinc/88/52/87/554885287.db2.gz BIPBMLQYVNHLLM-UHFFFAOYSA-N 0 0 459.388 3.340 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000009119688 554911110 /nfs/dbraw/zinc/91/11/10/554911110.db2.gz AOQJJRKXEANSJX-AWEZNQCLSA-N 0 0 480.477 3.224 50 5 JGBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009120770 554914178 /nfs/dbraw/zinc/91/41/78/554914178.db2.gz VGCPUDUIZJZOGP-UHFFFAOYSA-N 0 0 472.445 3.449 50 5 JGBARN COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009127482 554922600 /nfs/dbraw/zinc/92/26/00/554922600.db2.gz XCRLSRHPPXDENV-UHFFFAOYSA-N 0 0 460.420 3.429 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccccc1C ZINC000009158258 554948121 /nfs/dbraw/zinc/94/81/21/554948121.db2.gz FPJZMNMDNXQCHH-UHFFFAOYSA-N 0 0 488.544 3.302 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cccc(Cl)c1 ZINC000009216124 554984136 /nfs/dbraw/zinc/98/41/36/554984136.db2.gz CAPXSEJRHCMKTJ-XAYXJRQQSA-N 0 0 494.935 3.175 50 5 JGBARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(F)cc1 ZINC000009222909 554992755 /nfs/dbraw/zinc/99/27/55/554992755.db2.gz DVNQCTHIBUVHNZ-XAYXJRQQSA-N 0 0 462.481 3.425 50 5 JGBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000009283242 555053906 /nfs/dbraw/zinc/05/39/06/555053906.db2.gz OVUAALANPVAHPU-UHFFFAOYSA-N 0 0 497.500 3.463 50 5 JGBARN C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)NCc2ccco2)n13 ZINC000009307420 555080247 /nfs/dbraw/zinc/08/02/47/555080247.db2.gz BSALUVKYDSHOTG-LLVKDONJSA-N 0 0 453.553 3.113 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]23)C1O ZINC000009329674 555100287 /nfs/dbraw/zinc/10/02/87/555100287.db2.gz DXSAHCHJDKAGLU-KIHHCIJBSA-N 0 0 496.479 3.365 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000009492988 555273938 /nfs/dbraw/zinc/27/39/38/555273938.db2.gz FOONRCVNMBFCKO-UHFFFAOYSA-N 0 0 463.446 3.182 50 5 JGBARN COc1ccc(NC(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)c([N+](=O)[O-])c1 ZINC000009504005 555289361 /nfs/dbraw/zinc/28/93/61/555289361.db2.gz ZYVGLSDLTKQVJE-UHFFFAOYSA-N 0 0 496.426 3.316 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000009509361 555297000 /nfs/dbraw/zinc/29/70/00/555297000.db2.gz STRURMJXFNCPGK-UHFFFAOYSA-N 0 0 475.413 3.200 50 5 JGBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(Br)cc1 ZINC000009516601 555308534 /nfs/dbraw/zinc/30/85/34/555308534.db2.gz JBERYMNOTBNUHD-UHFFFAOYSA-N 0 0 480.300 3.268 50 5 JGBARN CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000009539437 555330844 /nfs/dbraw/zinc/33/08/44/555330844.db2.gz LVLRAKVEVROHMS-UHFFFAOYSA-N 0 0 494.478 3.122 50 5 JGBARN CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)CC2=O)cc1 ZINC000009544965 555337437 /nfs/dbraw/zinc/33/74/37/555337437.db2.gz RVMZOYJGWPSLMQ-MRXNPFEDSA-N 0 0 455.467 3.009 50 5 JGBARN CN(C(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000009635281 555342187 /nfs/dbraw/zinc/34/21/87/555342187.db2.gz ACIYYLWVSCUYEQ-IBGZPJMESA-N 0 0 486.575 3.185 50 5 JGBARN COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013149607 555352950 /nfs/dbraw/zinc/35/29/50/555352950.db2.gz YDRYZPWBMCIKSV-UHFFFAOYSA-N 0 0 489.440 3.195 50 5 JGBARN O=C(CNc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000009642913 555355896 /nfs/dbraw/zinc/35/58/96/555355896.db2.gz LFAQAGSVZBYXLZ-UHFFFAOYSA-N 0 0 452.920 3.473 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000013159104 555360271 /nfs/dbraw/zinc/36/02/71/555360271.db2.gz WOKFVVLOLKEMAE-IYBDPMFKSA-N 0 0 490.534 3.332 50 5 JGBARN CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2C1=O ZINC000009562380 555362780 /nfs/dbraw/zinc/36/27/80/555362780.db2.gz PKQQSDNRNIIFGT-UHFFFAOYSA-N 0 0 459.842 3.440 50 5 JGBARN O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009562332 555362793 /nfs/dbraw/zinc/36/27/93/555362793.db2.gz FTDYXMKNZHOKRN-UHFFFAOYSA-N 0 0 467.887 3.016 50 5 JGBARN COc1ccccc1OCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000009662063 555366945 /nfs/dbraw/zinc/36/69/45/555366945.db2.gz HNGCFZKSDBTWEO-WQRHYEAKSA-N 0 0 491.909 3.488 50 5 JGBARN O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009662109 555367331 /nfs/dbraw/zinc/36/73/31/555367331.db2.gz AOKIOFIGZYXHCL-UHFFFAOYSA-N 0 0 479.367 3.172 50 5 JGBARN Cc1sc2ncnc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2c1C ZINC000009662292 555367836 /nfs/dbraw/zinc/36/78/36/555367836.db2.gz NOWAENGPIVXOKU-UHFFFAOYSA-N 0 0 450.498 3.030 50 5 JGBARN COc1ccc(C(=O)NCCc2nnc3ccc(SCc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000009578652 555380465 /nfs/dbraw/zinc/38/04/65/555380465.db2.gz INBMFZUONYFLTC-UHFFFAOYSA-N 0 0 464.507 3.306 50 5 JGBARN CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000009667944 555381860 /nfs/dbraw/zinc/38/18/60/555381860.db2.gz WNMNTFNWTISNJP-UHFFFAOYSA-N 0 0 474.539 3.016 50 5 JGBARN COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)cc1 ZINC000009579840 555384159 /nfs/dbraw/zinc/38/41/59/555384159.db2.gz BIIVRZQIAJSHNZ-INIZCTEOSA-N 0 0 469.494 3.091 50 5 JGBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000009589046 555401828 /nfs/dbraw/zinc/40/18/28/555401828.db2.gz SONGMQHIHXTVGY-UHFFFAOYSA-N 0 0 454.414 3.380 50 5 JGBARN CCS(=O)(=O)c1cccc(C(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000009707945 555432187 /nfs/dbraw/zinc/43/21/87/555432187.db2.gz JNQXRTOYJPCEDQ-UHFFFAOYSA-N 0 0 462.553 3.207 50 5 JGBARN CCCCn1c2ccccc2nc(CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1=O ZINC000009612940 555447097 /nfs/dbraw/zinc/44/70/97/555447097.db2.gz SCZOQDPDHZBSSK-UHFFFAOYSA-N 0 0 482.493 3.228 50 5 JGBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009613529 555449602 /nfs/dbraw/zinc/44/96/02/555449602.db2.gz XXGAWARGCFZYGQ-NSHDSACASA-N 0 0 469.372 3.367 50 5 JGBARN C[C@@H](NC(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000009720917 555452803 /nfs/dbraw/zinc/45/28/03/555452803.db2.gz AIPDXZKZWMAELK-NXTQRVMMSA-N 0 0 490.626 3.011 50 5 JGBARN Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000009721049 555452962 /nfs/dbraw/zinc/45/29/62/555452962.db2.gz PSCNHOOHQBECPP-UHFFFAOYSA-N 0 0 472.958 3.485 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c([N+](=O)[O-])c1 ZINC000009631047 555459315 /nfs/dbraw/zinc/45/93/15/555459315.db2.gz BWYMNEUJZITNJN-UHFFFAOYSA-N 0 0 480.454 3.076 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1 ZINC000013571738 555510309 /nfs/dbraw/zinc/51/03/09/555510309.db2.gz ZAXOHFLFUNIWIZ-UHFFFAOYSA-N 0 0 468.900 3.091 50 5 JGBARN CCOC(=O)[C@H]1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1 ZINC000013574135 555512776 /nfs/dbraw/zinc/51/27/76/555512776.db2.gz VZHSUCJVKPYKDT-INIZCTEOSA-N 0 0 496.520 3.086 50 5 JGBARN COc1ccccc1CNC(=O)CSc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn21 ZINC000009829076 555527334 /nfs/dbraw/zinc/52/73/34/555527334.db2.gz RBEHPNJMYIQENJ-UHFFFAOYSA-N 0 0 450.480 3.117 50 5 JGBARN O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(N3CCN(CCO)CC3)nn12 ZINC000019901802 555535796 /nfs/dbraw/zinc/53/57/96/555535796.db2.gz RVIIDGGOWUACSV-UHFFFAOYSA-N 0 0 457.559 3.239 50 5 JGBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009971949 555570807 /nfs/dbraw/zinc/57/08/07/555570807.db2.gz WCNFLHCQJKAMGE-UHFFFAOYSA-N 0 0 478.380 3.172 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCC(Cc2ccccc2)CC1 ZINC000009982696 555582235 /nfs/dbraw/zinc/58/22/35/555582235.db2.gz ZNNTZBLYIXOFGW-UHFFFAOYSA-N 0 0 467.522 3.070 50 5 JGBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1c(Cl)cccc1C(F)(F)F ZINC000010021171 555596143 /nfs/dbraw/zinc/59/61/43/555596143.db2.gz AEQYIJHCPCUGSD-UHFFFAOYSA-N 0 0 485.758 3.045 50 5 JGBARN O=[N+]([O-])c1cccc(S(=O)(=O)N(c2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000010034807 555601695 /nfs/dbraw/zinc/60/16/95/555601695.db2.gz FJJYELJQWRYHBX-UHFFFAOYSA-N 0 0 481.439 3.226 50 5 JGBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000013880322 555638776 /nfs/dbraw/zinc/63/87/76/555638776.db2.gz ZXOSULKLNKIXJM-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc21 ZINC000010186944 555641162 /nfs/dbraw/zinc/64/11/62/555641162.db2.gz WCKMUQFXTWFIQC-NSHDSACASA-N 0 0 468.538 3.066 50 5 JGBARN O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCc1ccco1 ZINC000020153066 555671557 /nfs/dbraw/zinc/67/15/57/555671557.db2.gz IIESYYKZPHPMHL-UHFFFAOYSA-N 0 0 476.489 3.199 50 5 JGBARN O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c2c1Nc1nnnn1[C@H]2c1ccc(Br)cc1 ZINC000010296268 555675791 /nfs/dbraw/zinc/67/57/91/555675791.db2.gz BZQFVFFUJRHNPS-INIZCTEOSA-N 0 0 467.243 3.201 50 5 JGBARN O=C(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccc2c(c1)OCCO2 ZINC000010486140 555720578 /nfs/dbraw/zinc/72/05/78/555720578.db2.gz MLHQKFZMVNNRFX-UHFFFAOYSA-N 0 0 476.489 3.226 50 5 JGBARN C[C@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000010531979 555723433 /nfs/dbraw/zinc/72/34/33/555723433.db2.gz GSVDRXQOUKQJTF-LBPRGKRZSA-N 0 0 482.415 3.216 50 5 JGBARN O=C(NC1CC1)c1ccc(N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000014328668 555794636 /nfs/dbraw/zinc/79/46/36/555794636.db2.gz VGJHQXHZTKPNQR-UHFFFAOYSA-N 0 0 451.479 3.358 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1ccc(F)cc1 ZINC000011690737 555799951 /nfs/dbraw/zinc/79/99/51/555799951.db2.gz JIQCMNBBQRHDDF-UHFFFAOYSA-N 0 0 492.507 3.051 50 5 JGBARN Cn1c(=O)c2c(SCc3ccccc3F)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758248 555810018 /nfs/dbraw/zinc/81/00/18/555810018.db2.gz ZHIJJSRFMKWBMG-UHFFFAOYSA-N 0 0 453.455 3.034 50 5 JGBARN CCCS(=O)(=O)c1c2ccccn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)CCC ZINC000020595739 555839087 /nfs/dbraw/zinc/83/90/87/555839087.db2.gz FBEYAAMLQIAWEE-UHFFFAOYSA-N 0 0 478.548 3.446 50 5 JGBARN O=C(NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl ZINC000015134131 555879683 /nfs/dbraw/zinc/87/96/83/555879683.db2.gz KGKISOOXXVBSEF-OZQHCQBDSA-N 0 0 488.283 3.145 50 5 JGBARN COC[C@H](C)NS(=O)(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c([N+](=O)[O-])c1 ZINC000015164296 555881502 /nfs/dbraw/zinc/88/15/02/555881502.db2.gz VVQGINLWWBENBJ-INIZCTEOSA-N 0 0 482.990 3.196 50 5 JGBARN CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)s1 ZINC000015391440 555903113 /nfs/dbraw/zinc/90/31/13/555903113.db2.gz GACDNAVVULZTPF-UHFFFAOYSA-N 0 0 462.465 3.260 50 5 JGBARN O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000015545989 555914780 /nfs/dbraw/zinc/91/47/80/555914780.db2.gz KFUCOMMTSZWDEN-HXUWFJFHSA-N 0 0 458.902 3.467 50 5 JGBARN O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000015546001 555914868 /nfs/dbraw/zinc/91/48/68/555914868.db2.gz FBDXLCBTDNLLKF-HXUWFJFHSA-N 0 0 458.902 3.467 50 5 JGBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000012137636 555915321 /nfs/dbraw/zinc/91/53/21/555915321.db2.gz HCQYRNFUMPGYLC-UHFFFAOYSA-N 0 0 455.492 3.433 50 5 JGBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])CC1 ZINC000015584493 555916942 /nfs/dbraw/zinc/91/69/42/555916942.db2.gz QVESVAMYUKDORW-UHFFFAOYSA-N 0 0 450.417 3.212 50 5 JGBARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c(OC)c1 ZINC000015654620 555922113 /nfs/dbraw/zinc/92/21/13/555922113.db2.gz NTCXFRYRSGELPW-UHFFFAOYSA-N 0 0 483.930 3.305 50 5 JGBARN CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br ZINC000012284762 555948975 /nfs/dbraw/zinc/94/89/75/555948975.db2.gz BGROILFCVCEURD-UHFFFAOYSA-N 0 0 457.258 3.024 50 5 JGBARN O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015711979 555954291 /nfs/dbraw/zinc/95/42/91/555954291.db2.gz OOFFQXPSWYZWJT-UHFFFAOYSA-N 0 0 476.511 3.004 50 5 JGBARN CC(=O)OCCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCC(C)C)cc1 ZINC000012382349 555971098 /nfs/dbraw/zinc/97/10/98/555971098.db2.gz ZIKMBWBVWPZKJA-HZHRSRAPSA-N 0 0 483.521 3.470 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000012529092 555998183 /nfs/dbraw/zinc/99/81/83/555998183.db2.gz IQRPBSOSCADRTN-UHFFFAOYSA-N 0 0 483.502 3.177 50 5 JGBARN COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)c(OC)c1 ZINC000023080716 556007065 /nfs/dbraw/zinc/00/70/65/556007065.db2.gz LTNAKUPCMCBWTO-QWHCGFSZSA-N 0 0 491.884 3.189 50 5 JGBARN CC(C)(C)NS(=O)(=O)c1ccc(SCCCn2c(=O)[nH]c3ccccc32)c([N+](=O)[O-])c1 ZINC000012540266 556013991 /nfs/dbraw/zinc/01/39/91/556013991.db2.gz CGKWPUOOKQDQDP-UHFFFAOYSA-N 0 0 464.569 3.497 50 5 JGBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCCN1CCOCC1 ZINC000015838136 556021620 /nfs/dbraw/zinc/02/16/20/556021620.db2.gz RRVRLWZBMXDZHC-OAQYLSRUSA-N 0 0 467.453 3.108 50 5 JGBARN COc1ccccc1[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1nccn1C ZINC000012550900 556032484 /nfs/dbraw/zinc/03/24/84/556032484.db2.gz NNLNZKJENXHQFF-NRFANRHFSA-N 0 0 471.539 3.323 50 5 JGBARN Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000012553028 556036625 /nfs/dbraw/zinc/03/66/25/556036625.db2.gz LMGKEJXYWWFNGO-UHFFFAOYSA-N 0 0 473.961 3.084 50 5 JGBARN CSc1nc2nc(C)c(CCC(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)c(C)n2n1 ZINC000012554359 556038522 /nfs/dbraw/zinc/03/85/22/556038522.db2.gz KTLPHDACWBCBKP-UHFFFAOYSA-N 0 0 489.989 3.306 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCNc1ccccc1[N+](=O)[O-] ZINC000012557842 556046442 /nfs/dbraw/zinc/04/64/42/556046442.db2.gz SRDYXWZXJFRVSK-UHFFFAOYSA-N 0 0 496.545 3.197 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015881682 556053878 /nfs/dbraw/zinc/05/38/78/556053878.db2.gz GSGFCOYACDNHQT-OAQYLSRUSA-N 0 0 456.524 3.030 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012562392 556056269 /nfs/dbraw/zinc/05/62/69/556056269.db2.gz WGLRYWONEQYCIR-UHFFFAOYSA-N 0 0 468.535 3.001 50 5 JGBARN CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1S(=O)(=O)N1CCCCC1 ZINC000012563189 556058020 /nfs/dbraw/zinc/05/80/20/556058020.db2.gz VXZMUIHLGMMPNF-UHFFFAOYSA-N 0 0 462.528 3.462 50 5 JGBARN Cc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1[N+](=O)[O-] ZINC000012925320 556143635 /nfs/dbraw/zinc/14/36/35/556143635.db2.gz IVTNTQFLIGYKHR-UHFFFAOYSA-N 0 0 467.551 3.038 50 5 JGBARN CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2c(C)ccc([N+](=O)[O-])c2C)c(=O)[nH]c1=O ZINC000012947738 556158292 /nfs/dbraw/zinc/15/82/92/556158292.db2.gz DNQVKYZUWIGXSN-UHFFFAOYSA-N 0 0 495.536 3.056 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4F)o3)CC2)cc1[N+](=O)[O-] ZINC000012973207 556164883 /nfs/dbraw/zinc/16/48/83/556164883.db2.gz NAYIHLIKGZNZRC-UHFFFAOYSA-N 0 0 489.481 3.149 50 5 JGBARN C[C@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000024984399 556169255 /nfs/dbraw/zinc/16/92/55/556169255.db2.gz YYRBSDDPVWJXHT-QGZVFWFLSA-N 0 0 451.502 3.451 50 5 JGBARN COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000017300002 556253402 /nfs/dbraw/zinc/25/34/02/556253402.db2.gz PVABPWPEXLPEJW-PDGQHHTCSA-N 0 0 484.490 3.449 50 5 JGBARN O=C(c1cc2c(s1)CCCCCC2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000026542961 556256454 /nfs/dbraw/zinc/25/64/54/556256454.db2.gz JOCONLGHCRDCAZ-UHFFFAOYSA-N 0 0 463.581 3.462 50 5 JGBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523009 556287391 /nfs/dbraw/zinc/28/73/91/556287391.db2.gz YQQUSDQSKOQZAP-VXKWHMMOSA-N 0 0 487.424 3.085 50 5 JGBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nn1c(=O)c2ccccc2nc1-c1cccs1 ZINC000027528055 556290036 /nfs/dbraw/zinc/29/00/36/556290036.db2.gz ZOOGCKLTERULAR-UHFFFAOYSA-N 0 0 489.311 3.071 50 5 JGBARN CCCCn1c(N)c(N(CCC)C(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(=O)[nH]c1=O ZINC000013096339 556290178 /nfs/dbraw/zinc/29/01/78/556290178.db2.gz UBCWWQGGCDGMNU-UHFFFAOYSA-N 0 0 486.573 3.120 50 5 JGBARN COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC ZINC000027528439 556290362 /nfs/dbraw/zinc/29/03/62/556290362.db2.gz ZDZPLCQUSYXCLY-UHFFFAOYSA-N 0 0 476.445 3.381 50 5 JGBARN O=[N+]([O-])c1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000013096357 556290629 /nfs/dbraw/zinc/29/06/29/556290629.db2.gz MIHOAXDYQQFCET-UHFFFAOYSA-N 0 0 489.554 3.394 50 5 JGBARN CCOc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 ZINC000018143027 556293640 /nfs/dbraw/zinc/29/36/40/556293640.db2.gz WRJJQFVUJWHXSA-HXUWFJFHSA-N 0 0 492.454 3.466 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000013108947 556306922 /nfs/dbraw/zinc/30/69/22/556306922.db2.gz CJNHPKNPLPVSBO-JOCHJYFZSA-N 0 0 497.573 3.008 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc2c(cc1Br)OCO2 ZINC000013113378 556317920 /nfs/dbraw/zinc/31/79/20/556317920.db2.gz HWZAXTHKMGBFSA-UHFFFAOYSA-N 0 0 485.312 3.450 50 5 JGBARN CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000013129642 556353382 /nfs/dbraw/zinc/35/33/82/556353382.db2.gz YKQJBDHREFRNQM-UHFFFAOYSA-N 0 0 460.468 3.032 50 5 JGBARN COc1cc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c([N+](=O)[O-])cc1OC(F)F ZINC000029583628 556353536 /nfs/dbraw/zinc/35/35/36/556353536.db2.gz YFMPCUFHFYGHKW-KRWDZBQOSA-N 0 0 469.416 3.147 50 5 JGBARN CCCN(CC1CC1)S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032770645 556489756 /nfs/dbraw/zinc/48/97/56/556489756.db2.gz CARKLQSKWMQCMJ-UHFFFAOYSA-N 0 0 450.483 3.102 50 5 JGBARN COc1cc2ncn(CCCC(=O)N(C)[C@H](C)c3cccc([N+](=O)[O-])c3)c(=O)c2cc1OC ZINC000032847980 556509832 /nfs/dbraw/zinc/50/98/32/556509832.db2.gz JLLWUUMCNFHYNV-OAHLLOKOSA-N 0 0 454.483 3.322 50 5 JGBARN CCN1CCN(C(=O)[C@H](C)OC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032865439 556515396 /nfs/dbraw/zinc/51/53/96/556515396.db2.gz IKOAELRUPJZUAU-IBGZPJMESA-N 0 0 491.548 3.086 50 5 JGBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCS(=O)(=O)Cc3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000032916242 556540291 /nfs/dbraw/zinc/54/02/91/556540291.db2.gz NZJCYPSERPGWDQ-ROUUACIJSA-N 0 0 495.623 3.288 50 5 JGBARN CS(=O)(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000032981839 563110109 /nfs/dbraw/zinc/11/01/09/563110109.db2.gz CGLPUJREKSHIQW-AWEZNQCLSA-N 0 0 461.521 3.434 50 5 JGBARN CN(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000036329699 563125919 /nfs/dbraw/zinc/12/59/19/563125919.db2.gz DALXANAQFPUVST-UHFFFAOYSA-N 0 0 472.489 3.186 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccc(Cl)cc3nc12 ZINC000059524114 569606637 /nfs/dbraw/zinc/60/66/37/569606637.db2.gz GUPDAJDRLICCAS-UHFFFAOYSA-N 0 0 479.943 3.192 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccs1 ZINC000059816905 569607806 /nfs/dbraw/zinc/60/78/06/569607806.db2.gz FNIFGNLUORFVNY-UHFFFAOYSA-N 0 0 480.546 3.055 50 5 JGBARN CCOc1ccc(NC(=O)COc2ccc([N+](=O)[O-])c(F)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000062569533 569611283 /nfs/dbraw/zinc/61/12/83/569611283.db2.gz QLFRDCDEPCWCOF-UHFFFAOYSA-N 0 0 481.502 3.325 50 5 JGBARN Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000062594948 569612582 /nfs/dbraw/zinc/61/25/82/569612582.db2.gz ABKOTYLATYXRJE-QFIPXVFZSA-N 0 0 498.495 3.486 50 5 JGBARN Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000062613641 569613146 /nfs/dbraw/zinc/61/31/46/569613146.db2.gz ZZXPRLFBYAMLCT-UHFFFAOYSA-N 0 0 481.578 3.464 50 5 JGBARN COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000034716967 569651878 /nfs/dbraw/zinc/65/18/78/569651878.db2.gz LEJOEZRSSQHEIN-UHFFFAOYSA-N 0 0 490.520 3.040 50 5 JGBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000034899578 569669805 /nfs/dbraw/zinc/66/98/05/569669805.db2.gz BVORNSLFRLPOKO-DHIUTWEWSA-N 0 0 478.549 3.304 50 5 JGBARN CCCCn1c2nc(-c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)n(CCOC)c2c(=O)[nH]c1=O ZINC000035224679 569678474 /nfs/dbraw/zinc/67/84/74/569678474.db2.gz AHXQIRZVNIHVLR-UHFFFAOYSA-N 0 0 483.481 3.177 50 5 JGBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccccc1Br ZINC000035283962 569679441 /nfs/dbraw/zinc/67/94/41/569679441.db2.gz KQLYBSUVHVIBEZ-CQSZACIVSA-N 0 0 483.388 3.467 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286347 569683859 /nfs/dbraw/zinc/68/38/59/569683859.db2.gz XWCRLVOGLPQJIW-DEOSSOPVSA-N 0 0 493.564 3.205 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1 ZINC000089453903 569718455 /nfs/dbraw/zinc/71/84/55/569718455.db2.gz AZMJXAXDMAHACP-UHFFFAOYSA-N 0 0 464.543 3.461 50 5 JGBARN COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000089453687 569718499 /nfs/dbraw/zinc/71/84/99/569718499.db2.gz WKRISZKCDXEMGI-UHFFFAOYSA-N 0 0 457.464 3.422 50 5 JGBARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000089861193 569720230 /nfs/dbraw/zinc/72/02/30/569720230.db2.gz ACJHMFNQNBHAKG-UHFFFAOYSA-N 0 0 480.498 3.382 50 5 JGBARN CCOC(=O)[C@H](C)Sc1nc2c(cc(OC)c(OC)c2OC)c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035924837 569728317 /nfs/dbraw/zinc/72/83/17/569728317.db2.gz YDDXYAZFTYMKAV-LBPRGKRZSA-N 0 0 489.506 3.363 50 5 JGBARN O=C(CNC(=O)C1CCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947373 569734383 /nfs/dbraw/zinc/73/43/83/569734383.db2.gz QGGMNTYVOYTWLW-HXUWFJFHSA-N 0 0 451.439 3.097 50 5 JGBARN Cc1c(C(=O)N2CCCC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096203611 569737669 /nfs/dbraw/zinc/73/76/69/569737669.db2.gz LHZANYFQAOCOKO-UHFFFAOYSA-N 0 0 477.543 3.150 50 5 JGBARN Cc1cccc(C)c1N1CCc2cnn(S(=O)(=O)c3ccc(N4CCCC4=O)c([N+](=O)[O-])c3)c21 ZINC000096593779 569742137 /nfs/dbraw/zinc/74/21/37/569742137.db2.gz JGPVUCRTHQQHGX-UHFFFAOYSA-N 0 0 481.534 3.466 50 5 JGBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100022231 569751360 /nfs/dbraw/zinc/75/13/60/569751360.db2.gz YSIBQULRFXITSW-OWOJBTEDSA-N 0 0 450.232 3.306 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3Cc3ccco3)c(=O)n2c1 ZINC000100627292 569765809 /nfs/dbraw/zinc/76/58/09/569765809.db2.gz DPYPGDJVIYPXOP-UHFFFAOYSA-N 0 0 453.502 3.051 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1Cc1ccncc1)c2=O ZINC000100628569 569765845 /nfs/dbraw/zinc/76/58/45/569765845.db2.gz LCKNWKSUTHXKRY-UHFFFAOYSA-N 0 0 491.960 3.367 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000100662541 569766260 /nfs/dbraw/zinc/76/62/60/569766260.db2.gz IOBSCCLZUBBZDP-MJGOQNOKSA-N 0 0 457.534 3.107 50 5 JGBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1 ZINC000100708091 569767339 /nfs/dbraw/zinc/76/73/39/569767339.db2.gz JVPODEADZBCKQE-INIZCTEOSA-N 0 0 484.965 3.102 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1cccnc1 ZINC000100823314 569771700 /nfs/dbraw/zinc/77/17/00/569771700.db2.gz ACUMSZHPHWTXCK-BYNJWEBRSA-N 0 0 471.517 3.467 50 5 JGBARN Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1 ZINC000100848270 569772324 /nfs/dbraw/zinc/77/23/24/569772324.db2.gz JRJHMDNBTYHLDX-IBGZPJMESA-N 0 0 481.560 3.215 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036543784 569776343 /nfs/dbraw/zinc/77/63/43/569776343.db2.gz PELVCMHDFSMXKJ-UWUFEASWSA-N 0 0 458.474 3.374 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1ccccn1c2=O ZINC000101093476 569782254 /nfs/dbraw/zinc/78/22/54/569782254.db2.gz GINFKSZEHDXNJP-UHFFFAOYSA-N 0 0 465.941 3.139 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101100126 569782687 /nfs/dbraw/zinc/78/26/87/569782687.db2.gz WRBNGUHCFVKSKQ-UHFFFAOYSA-N 0 0 459.550 3.102 50 5 JGBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101125418 569783703 /nfs/dbraw/zinc/78/37/03/569783703.db2.gz HZOKNNUDXLLVKD-BDTNDASRSA-N 0 0 479.420 3.499 50 5 JGBARN CC(C)OCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000101161297 569785244 /nfs/dbraw/zinc/78/52/44/569785244.db2.gz QDHKEGTWUUJZIB-UHFFFAOYSA-N 0 0 463.513 3.013 50 5 JGBARN Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000101263001 569788393 /nfs/dbraw/zinc/78/83/93/569788393.db2.gz HMBXWFXTMTZORJ-UAKAABGRSA-N 0 0 480.908 3.296 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(c3nc4sccn4c3[N+](=O)[O-])C2)C1 ZINC000040149418 569819050 /nfs/dbraw/zinc/81/90/50/569819050.db2.gz FDTOLERDNBVLJX-GJZGRUSLSA-N 0 0 478.575 3.036 50 5 JGBARN CC1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cn4cncn4)c3)c([N+](=O)[O-])c2)CC1 ZINC000040149347 569819055 /nfs/dbraw/zinc/81/90/55/569819055.db2.gz RYBLHKKMULHARD-UHFFFAOYSA-N 0 0 456.528 3.399 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(c3nc4sccn4c3[N+](=O)[O-])C2)C1 ZINC000040149419 569819060 /nfs/dbraw/zinc/81/90/60/569819060.db2.gz FDTOLERDNBVLJX-CABCVRRESA-N 0 0 478.575 3.036 50 5 JGBARN COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102743432 569819522 /nfs/dbraw/zinc/81/95/22/569819522.db2.gz JEHWMNVWMVWDTK-NRFANRHFSA-N 0 0 486.550 3.372 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000104143125 569841973 /nfs/dbraw/zinc/84/19/73/569841973.db2.gz IEMYXSMWOYTNJU-MKXGPGLRSA-N 0 0 485.283 3.499 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])C1 ZINC000104797969 569846440 /nfs/dbraw/zinc/84/64/40/569846440.db2.gz FSARLZMSZOQKDF-NEWSRXKRSA-N 0 0 456.543 3.359 50 5 JGBARN Cc1c(C(=O)NC2CC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106889851 569855884 /nfs/dbraw/zinc/85/58/84/569855884.db2.gz JSGSBXWQMQICIZ-UHFFFAOYSA-N 0 0 497.533 3.214 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000138299442 569865770 /nfs/dbraw/zinc/86/57/70/569865770.db2.gz CKFQPTMUNIKVGX-ODAXIHTASA-N 0 0 466.453 3.356 50 5 JGBARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O ZINC000169621138 569868422 /nfs/dbraw/zinc/86/84/22/569868422.db2.gz ZVNQDMHHVJELDF-NRFANRHFSA-N 0 0 474.433 3.465 50 5 JGBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12)N1CCc2ccccc2C1 ZINC000169681797 569870868 /nfs/dbraw/zinc/87/08/68/569870868.db2.gz ZEAUFDZRYOKMBA-NOZRDPDXSA-N 0 0 469.545 3.442 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@H]23)C1O ZINC000217580390 569880383 /nfs/dbraw/zinc/88/03/83/569880383.db2.gz ZKVONUSPGCQWCG-GTAWCEEGSA-N 0 0 469.881 3.092 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000229605088 570040598 /nfs/dbraw/zinc/04/05/98/570040598.db2.gz SPXLHZZSXXYQPW-KIHHCIJBSA-N 0 0 496.479 3.365 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000229609934 570040834 /nfs/dbraw/zinc/04/08/34/570040834.db2.gz WORYSKVAVHYIQX-MANSERQUSA-N 0 0 484.390 3.211 50 5 JGBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000229978366 570043024 /nfs/dbraw/zinc/04/30/24/570043024.db2.gz WQSIKLURSDAORR-SQJMNOBHSA-N 0 0 462.506 3.412 50 5 JGBARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000229978357 570043068 /nfs/dbraw/zinc/04/30/68/570043068.db2.gz WQSIKLURSDAORR-OFVILXPXSA-N 0 0 462.506 3.412 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccn3)[C@H]2C1 ZINC000245280870 570062176 /nfs/dbraw/zinc/06/21/76/570062176.db2.gz VDHGUBPBIJXLEZ-WIOPSUGQSA-N 0 0 487.560 3.225 50 5 JGBARN CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@H]2C1 ZINC000245326863 570064899 /nfs/dbraw/zinc/06/48/99/570064899.db2.gz MNBNVJSJKUHPGM-HNAYVOBHSA-N 0 0 472.494 3.046 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000245329479 570066254 /nfs/dbraw/zinc/06/62/54/570066254.db2.gz ZKVONUSPGCQWCG-LEAZDLGRSA-N 0 0 469.881 3.092 50 5 JGBARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccncc1 ZINC000252671602 570092575 /nfs/dbraw/zinc/09/25/75/570092575.db2.gz NSGYLXZBZRDRTK-UHFFFAOYSA-N 0 0 459.506 3.152 50 5 JGBARN Cn1c(=O)c2cc3cc([N+](=O)[O-])ccc3nc2c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21 ZINC000001044067 194008513 /nfs/dbraw/zinc/00/85/13/194008513.db2.gz SPBAFKYPVKCINH-UHFFFAOYSA-N 0 0 491.463 3.450 50 5 JGBARN COc1ccc(OC)c(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000001138577 194043429 /nfs/dbraw/zinc/04/34/29/194043429.db2.gz HQKJGIOMVXAHQR-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)c1 ZINC000001155272 194052406 /nfs/dbraw/zinc/05/24/06/194052406.db2.gz NGPQCFDMUOHEBU-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001163098 194056001 /nfs/dbraw/zinc/05/60/01/194056001.db2.gz VLBZMIGWIIBHFM-UHFFFAOYSA-N 0 0 466.899 3.492 50 5 JGBARN O=c1c2c(sc3nc4ccccc4n31)c(F)c(N1CCOCC1)c(F)c2N1CCOCC1 ZINC000001424424 194118565 /nfs/dbraw/zinc/11/85/65/194118565.db2.gz CNFHDLOKCITJSQ-UHFFFAOYSA-N 0 0 458.490 3.014 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000001801961 194142962 /nfs/dbraw/zinc/14/29/62/194142962.db2.gz VLTBOSORFMRMQE-JKALPCAWSA-N 0 0 483.933 3.360 50 5 JGBARN COC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@H](C)C2 ZINC000001808618 194144398 /nfs/dbraw/zinc/14/43/98/194144398.db2.gz XPZOHDAQKRUFMC-NSHDSACASA-N 0 0 471.491 3.193 50 5 JGBARN CCOCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000001884338 194152291 /nfs/dbraw/zinc/15/22/91/194152291.db2.gz HKVIUPIQSODDBZ-URXFXBBRSA-N 0 0 462.506 3.188 50 5 biogenic JGBARN O=C(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1 ZINC000001893974 194153500 /nfs/dbraw/zinc/15/35/00/194153500.db2.gz SWRRMOYPYAESCF-UHFFFAOYSA-N 0 0 453.520 3.492 50 5 JGBARN CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000001904137 194154599 /nfs/dbraw/zinc/15/45/99/194154599.db2.gz AAFJSYHEMHKJHV-UHFFFAOYSA-N 0 0 486.981 3.350 50 5 JGBARN COC(=O)c1c2c(sc1NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C[C@H](C)CC2 ZINC000002747222 194165436 /nfs/dbraw/zinc/16/54/36/194165436.db2.gz DTJQGUOTHJOFAO-MRVPVSSYSA-N 0 0 457.306 3.165 50 5 JGBARN O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003009301 194203337 /nfs/dbraw/zinc/20/33/37/194203337.db2.gz YCUCFZIPJRQOIA-UHFFFAOYSA-N 0 0 450.835 3.254 50 5 JGBARN CC(C)(C)SCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000002991951 194196748 /nfs/dbraw/zinc/19/67/48/194196748.db2.gz KJILVDWCOICCRO-UHFFFAOYSA-N 0 0 451.570 3.438 50 5 JGBARN Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[N+](=O)[O-])cc1 ZINC000003017471 194207598 /nfs/dbraw/zinc/20/75/98/194207598.db2.gz VRNDKDVKYRWMMH-UHFFFAOYSA-N 0 0 480.546 3.235 50 5 JGBARN CCCCOC[C@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000003111427 194226944 /nfs/dbraw/zinc/22/69/44/194226944.db2.gz QAMUVHVKNWEXLL-GOSISDBHSA-N 0 0 452.529 3.285 50 5 JGBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)Nc1cccc(I)c1 ZINC000003373004 194306245 /nfs/dbraw/zinc/30/62/45/194306245.db2.gz OYMGSNVRTHLLFH-RMKNXTFCSA-N 0 0 452.204 3.395 50 5 JGBARN O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000003525308 194335040 /nfs/dbraw/zinc/33/50/40/194335040.db2.gz DCUQMYXLGKVROT-UHFFFAOYSA-N 0 0 467.400 3.175 50 5 JGBARN O=C(NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000003659925 194354789 /nfs/dbraw/zinc/35/47/89/194354789.db2.gz FUPSEZIVONNUFW-UHFFFAOYSA-N 0 0 485.206 3.360 50 5 JGBARN O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000003879209 194366512 /nfs/dbraw/zinc/36/65/12/194366512.db2.gz WAVAGTKOBQCBON-UHFFFAOYSA-N 0 0 456.458 3.358 50 5 JGBARN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000004109482 194378680 /nfs/dbraw/zinc/37/86/80/194378680.db2.gz QYPXKKHDZUAVPC-UHFFFAOYSA-N 0 0 455.540 3.170 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC1CC1 ZINC000009009667 194503488 /nfs/dbraw/zinc/50/34/88/194503488.db2.gz ZXXRGLSSLIMMKD-UHFFFAOYSA-N 0 0 481.372 3.443 50 5 JGBARN Cn1c(=O)c([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 ZINC000009019181 194506584 /nfs/dbraw/zinc/50/65/84/194506584.db2.gz UKLDFOVDVJQDPM-UHFFFAOYSA-N 0 0 497.360 3.264 50 5 JGBARN COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1 ZINC000009119795 194544014 /nfs/dbraw/zinc/54/40/14/194544014.db2.gz QRYBLZULRHMCPJ-FQEVSTJZSA-N 0 0 493.900 3.202 50 5 JGBARN O=c1/c(=C/c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])sc2nc3ccccc3n12 ZINC000009234695 194621082 /nfs/dbraw/zinc/62/10/82/194621082.db2.gz VLKXACPJEVJSAE-UYRXBGFRSA-N 0 0 479.495 3.133 50 5 JGBARN COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)c1 ZINC000009240844 194627088 /nfs/dbraw/zinc/62/70/88/194627088.db2.gz XRCRJBFXGZYKMS-UHFFFAOYSA-N 0 0 466.479 3.448 50 5 JGBARN CC(C)[C@@H]1N(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)CCN1S(=O)(=O)c1ccccc1 ZINC000009288412 194663767 /nfs/dbraw/zinc/66/37/67/194663767.db2.gz MLGMYGFDNKTUKR-HXUWFJFHSA-N 0 0 489.579 3.078 50 5 JGBARN O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009635615 194839036 /nfs/dbraw/zinc/83/90/36/194839036.db2.gz JTZYEMBHUSSFTM-UHFFFAOYSA-N 0 0 470.835 3.346 50 5 JGBARN CC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)CC1 ZINC000009703329 194900918 /nfs/dbraw/zinc/90/09/18/194900918.db2.gz PHQHYYXTIDZLSN-UHFFFAOYSA-N 0 0 486.506 3.422 50 5 JGBARN Cc1c(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009703710 194901163 /nfs/dbraw/zinc/90/11/63/194901163.db2.gz KSMCZJOKMJGICZ-UHFFFAOYSA-N 0 0 485.566 3.430 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000009713564 194908554 /nfs/dbraw/zinc/90/85/54/194908554.db2.gz AOCKSIFYOXLJAL-UHFFFAOYSA-N 0 0 450.948 3.359 50 5 JGBARN COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000009720436 194916783 /nfs/dbraw/zinc/91/67/83/194916783.db2.gz HSUATZDGSCMEHE-UHFFFAOYSA-N 0 0 454.361 3.493 50 5 JGBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009780862 194959235 /nfs/dbraw/zinc/95/92/35/194959235.db2.gz HWOXELBYRJZGTO-DHZHZOJOSA-N 0 0 451.504 3.294 50 5 JGBARN CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000009907910 195018688 /nfs/dbraw/zinc/01/86/88/195018688.db2.gz KDNLVNBIGUJDGH-UHFFFAOYSA-N 0 0 454.483 3.001 50 5 JGBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000009914109 195022608 /nfs/dbraw/zinc/02/26/08/195022608.db2.gz YGBCWGWZNXLSHM-UHFFFAOYSA-N 0 0 461.418 3.272 50 5 JGBARN O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000009882088 195009521 /nfs/dbraw/zinc/00/95/21/195009521.db2.gz VMSKLIIAMZVIAE-UHFFFAOYSA-N 0 0 491.913 3.338 50 5 JGBARN Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)n2)cc1 ZINC000009959936 195038740 /nfs/dbraw/zinc/03/87/40/195038740.db2.gz GQTUBHIKWRNKEZ-UHFFFAOYSA-N 0 0 456.480 3.226 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1N1CCCC1 ZINC000009934603 195027255 /nfs/dbraw/zinc/02/72/55/195027255.db2.gz RUJACIQITOAZBL-UHFFFAOYSA-N 0 0 495.399 3.468 50 5 JGBARN CCNc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009934604 195027303 /nfs/dbraw/zinc/02/73/03/195027303.db2.gz GNIPHIKMXSHZHU-UHFFFAOYSA-N 0 0 469.361 3.300 50 5 JGBARN COCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C ZINC000012645493 195073899 /nfs/dbraw/zinc/07/38/99/195073899.db2.gz JDXJPKXHTVGEEX-UHFFFAOYSA-N 0 0 479.555 3.096 50 5 JGBARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c12 ZINC000012760177 195110384 /nfs/dbraw/zinc/11/03/84/195110384.db2.gz LTSZUPLZFKURSX-INIZCTEOSA-N 0 0 455.496 3.137 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)CC1 ZINC000012764021 195112465 /nfs/dbraw/zinc/11/24/65/195112465.db2.gz SQFBPYQQYOBOJF-UHFFFAOYSA-N 0 0 497.577 3.148 50 5 JGBARN CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O ZINC000012853695 195156124 /nfs/dbraw/zinc/15/61/24/195156124.db2.gz ISRORNUSJDEJRZ-UHFFFAOYSA-N 0 0 469.498 3.390 50 5 JGBARN Nc1c(N(CCC2=CCCCC2)C(=O)c2ccc([N+](=O)[O-])o2)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000012867674 195162095 /nfs/dbraw/zinc/16/20/95/195162095.db2.gz ZHFPCGBEVYQJJJ-UHFFFAOYSA-N 0 0 479.493 3.206 50 5 JGBARN O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020646287 195194952 /nfs/dbraw/zinc/19/49/52/195194952.db2.gz DTAZJMGMYSJSSR-UHFFFAOYSA-N 0 0 476.920 3.188 50 5 JGBARN O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020754134 195215513 /nfs/dbraw/zinc/21/55/13/195215513.db2.gz WNDZLQYLJOQJHR-QFIPXVFZSA-N 0 0 477.498 3.179 50 5 JGBARN C[C@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020789171 195225404 /nfs/dbraw/zinc/22/54/04/195225404.db2.gz SWFJEXSAFYRREB-JTQLQIEISA-N 0 0 484.690 3.311 50 5 JGBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCCN1CCOCC1 ZINC000020900101 195241401 /nfs/dbraw/zinc/24/14/01/195241401.db2.gz MJBMPOMPBUWBMX-OAQYLSRUSA-N 0 0 467.453 3.108 50 5 JGBARN CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c(OC(C)=O)c1 ZINC000021091594 195274786 /nfs/dbraw/zinc/27/47/86/195274786.db2.gz JGLLQJXOPMPCGD-FQEVSTJZSA-N 0 0 461.814 3.338 50 5 JGBARN COC(=O)c1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@@H]2CCCO2)cc([N+](=O)[O-])c1 ZINC000021337009 195295070 /nfs/dbraw/zinc/29/50/70/195295070.db2.gz RDICGNFFSFMBSE-FQEVSTJZSA-N 0 0 469.494 3.258 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1OCC(F)(F)F ZINC000058330781 195377948 /nfs/dbraw/zinc/37/79/48/195377948.db2.gz KGZWHXCNRLJMAR-UHFFFAOYSA-N 0 0 462.402 3.349 50 5 JGBARN O=c1c(N2CCCC2)nc2ccc([N+](=O)[O-])cc2n1C[C@@H](O)COc1ccc2ccccc2c1 ZINC000058167169 195370320 /nfs/dbraw/zinc/37/03/20/195370320.db2.gz KTONYJUPWICEGT-HXUWFJFHSA-N 0 0 460.490 3.498 50 5 JGBARN Cc1nnc(SCc2ccccc2C(=O)N2CCN(C)CC2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000096290949 130041504 /nfs/dbraw/zinc/04/15/04/130041504.db2.gz OFTBXWPBRWDCCF-UHFFFAOYSA-N 0 0 452.540 3.164 50 5 JGBARN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096293819 130048164 /nfs/dbraw/zinc/04/81/64/130048164.db2.gz LRUASYMNRACCEC-UHFFFAOYSA-N 0 0 460.874 3.395 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000005943909 519731414 /nfs/dbraw/zinc/73/14/14/519731414.db2.gz BHKWKRFEYIARFV-UHFFFAOYSA-N 0 0 460.434 3.353 50 5 JGBARN CC(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000005943910 519731481 /nfs/dbraw/zinc/73/14/81/519731481.db2.gz VWAZLLYLXWPSQL-UHFFFAOYSA-N 0 0 460.434 3.353 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000008742712 520484742 /nfs/dbraw/zinc/48/47/42/520484742.db2.gz AZFWKBYJKONFBB-YWFITGJYSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000016711761 520486294 /nfs/dbraw/zinc/48/62/94/520486294.db2.gz SLVMWNQJQJUPCG-YMFQVDJJSA-N 0 0 495.582 3.428 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 ZINC000024643840 520791679 /nfs/dbraw/zinc/79/16/79/520791679.db2.gz AIHPIZVTVQLZDN-UHFFFAOYSA-N 0 0 464.496 3.157 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C\c3ccccc3[N+](=O)[O-])sc2=N1 ZINC000034857429 520816078 /nfs/dbraw/zinc/81/60/78/520816078.db2.gz GKEAXXZFEIECCG-GTENMVSRSA-N 0 0 469.544 3.157 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000016699995 520816096 /nfs/dbraw/zinc/81/60/96/520816096.db2.gz QZBOEGDMEDPLPS-OXRZLYTFSA-N 0 0 469.544 3.157 50 5 JGBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1 ZINC000016115644 520863324 /nfs/dbraw/zinc/86/33/24/520863324.db2.gz VVDKBAYJXSWKBS-OQKWZONESA-N 0 0 453.495 3.403 50 5 JGBARN CCOc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000046086724 521102507 /nfs/dbraw/zinc/10/25/07/521102507.db2.gz RKOKXFJDHZKYDM-OAQYLSRUSA-N 0 0 470.526 3.283 50 5 JGBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OCC)c1C ZINC000016474812 521614330 /nfs/dbraw/zinc/61/43/30/521614330.db2.gz PXPRIHCFOJLFTE-GFCCVEGCSA-N 0 0 452.489 3.331 50 5 JGBARN COc1ccc(-c2ccc(CCC(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)o2)cc1 ZINC000016230813 523131202 /nfs/dbraw/zinc/13/12/02/523131202.db2.gz KHUIWDJWCMTZIZ-UHFFFAOYSA-N 0 0 499.545 3.329 50 5 JGBARN CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000002867049 523170576 /nfs/dbraw/zinc/17/05/76/523170576.db2.gz CCQHYHYTUASEIZ-UHFFFAOYSA-N 0 0 484.538 3.435 50 5 JGBARN COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000016391959 523903713 /nfs/dbraw/zinc/90/37/13/523903713.db2.gz QZLSGAOKGURVOC-HNNXBMFYSA-N 0 0 498.565 3.191 50 5 JGBARN C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000016214358 524107019 /nfs/dbraw/zinc/10/70/19/524107019.db2.gz HESKPKKMLFXUFE-IBGZPJMESA-N 0 0 496.564 3.459 50 5 JGBARN COc1cccc([C@@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)N2CCOCC2)c1 ZINC000048232107 524133739 /nfs/dbraw/zinc/13/37/39/524133739.db2.gz HFIDGUTXYWGZKK-FGZHOGPDSA-N 0 0 455.511 3.045 50 5 JGBARN COc1cccc([C@H]2[C@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)N2CCOCC2)c1 ZINC000048232104 524188894 /nfs/dbraw/zinc/18/88/94/524188894.db2.gz HFIDGUTXYWGZKK-VXKWHMMOSA-N 0 0 455.511 3.045 50 5 JGBARN COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000025054081 524217757 /nfs/dbraw/zinc/21/77/57/524217757.db2.gz UBUBCGQTNAWONS-CHWSQXEVSA-N 0 0 461.858 3.180 50 5 JGBARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(CO)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000008660869 524397674 /nfs/dbraw/zinc/39/76/74/524397674.db2.gz XPXNMERTJSXRAU-QQNJPBSNSA-N 0 0 456.454 3.147 50 5 JGBARN COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000016213126 524626984 /nfs/dbraw/zinc/62/69/84/524626984.db2.gz RWUCVDJXBRSUPR-UHFFFAOYSA-N 0 0 490.321 3.183 50 5 JGBARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc([N+](=O)[O-])cc4C)CC3)CC2=O)cc1 ZINC000009426594 524983435 /nfs/dbraw/zinc/98/34/35/524983435.db2.gz UZUODYDNDDIZOX-LJQANCHMSA-N 0 0 464.522 3.442 50 5 JGBARN COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1 ZINC000020240592 524998376 /nfs/dbraw/zinc/99/83/76/524998376.db2.gz TVIDIGLENSZTCE-UHFFFAOYSA-N 0 0 485.518 3.133 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)CC2)cc1[N+](=O)[O-] ZINC000015687410 525034850 /nfs/dbraw/zinc/03/48/50/525034850.db2.gz QNOLJJAZGVVPJT-UHFFFAOYSA-N 0 0 498.561 3.110 50 5 JGBARN CS(=O)(=O)N(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009373252 525157675 /nfs/dbraw/zinc/15/76/75/525157675.db2.gz WUHUYVHWFDPXHW-UHFFFAOYSA-N 0 0 469.722 3.166 50 5 JGBARN Cc1c(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000008768536 525570998 /nfs/dbraw/zinc/57/09/98/525570998.db2.gz ISGXWCWHWWDFGC-UHFFFAOYSA-N 0 0 479.942 3.210 50 5 JGBARN C[C@H](OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-])C(=O)N[C@H]1CCCc2ccccc21 ZINC000016319131 525888497 /nfs/dbraw/zinc/88/84/97/525888497.db2.gz OSLGKUZHNGTKFO-KKSFZXQISA-N 0 0 453.495 3.171 50 5 JGBARN C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000040159914 525933764 /nfs/dbraw/zinc/93/37/64/525933764.db2.gz PJGYPGDVSYUZMI-LRYXAPPNSA-N 0 0 477.583 3.232 50 5 JGBARN Cc1cc(=O)n2nc(COC(=O)c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)sc2n1 ZINC000021674193 526142022 /nfs/dbraw/zinc/14/20/22/526142022.db2.gz MZLNWDHUELLVBP-UHFFFAOYSA-N 0 0 451.464 3.337 50 5 JGBARN Cc1cc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)n1Cc1cccs1 ZINC000070037709 526267446 /nfs/dbraw/zinc/26/74/46/526267446.db2.gz DOXJFOSVPRWKLE-UHFFFAOYSA-N 0 0 476.580 3.368 50 5 JGBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(NC(=O)c2cccnc2)CC1 ZINC000048342618 526515099 /nfs/dbraw/zinc/51/50/99/526515099.db2.gz PZCDRFFBKKCSSR-UHFFFAOYSA-N 0 0 465.432 3.232 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250603 526714590 /nfs/dbraw/zinc/71/45/90/526714590.db2.gz AFUXRMRQNXRXMG-VWLOTQADSA-N 0 0 476.577 3.496 50 5 JGBARN O=C(c1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1 ZINC000033477460 526798150 /nfs/dbraw/zinc/79/81/50/526798150.db2.gz NKEITSRPOCLOBB-UHFFFAOYSA-N 0 0 469.494 3.476 50 5 JGBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 ZINC000034899580 526889244 /nfs/dbraw/zinc/88/92/44/526889244.db2.gz YTBQBBZOYGCSKS-DHIUTWEWSA-N 0 0 478.549 3.304 50 5 JGBARN O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000021763174 526907716 /nfs/dbraw/zinc/90/77/16/526907716.db2.gz MOOBWZDTSOWXJN-UHFFFAOYSA-N 0 0 452.389 3.407 50 5 JGBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NCC1(N2CCOCC2)CCCCC1 ZINC000014676093 526912230 /nfs/dbraw/zinc/91/22/30/526912230.db2.gz HVDWKTLUPFCDFU-UHFFFAOYSA-N 0 0 471.510 3.163 50 5 JGBARN O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012529215 526914077 /nfs/dbraw/zinc/91/40/77/526914077.db2.gz ACZDHPYUJQUGAQ-UHFFFAOYSA-N 0 0 493.881 3.115 50 5 JGBARN O=C(N[C@H](N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000043751619 527003646 /nfs/dbraw/zinc/00/36/46/527003646.db2.gz DKARRXHRHDLABI-BBEJJTJUSA-N 0 0 485.755 3.302 50 5 biogenic JGBARN O=C1[C@H]2[C@@H](C(=O)N1CCOCc1ccccc1)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000002999795 527117933 /nfs/dbraw/zinc/11/79/33/527117933.db2.gz SECDWXCFWWPJOH-ZOVQAKDCSA-N 0 0 454.482 3.484 50 5 JGBARN O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034720443 527284578 /nfs/dbraw/zinc/28/45/78/527284578.db2.gz RITBVJJQYDAJNQ-UHFFFAOYSA-N 0 0 481.914 3.059 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1 ZINC000008649123 527362636 /nfs/dbraw/zinc/36/26/36/527362636.db2.gz AAEUJKNZUMOJDJ-UHFFFAOYSA-N 0 0 453.524 3.113 50 5 aggregator JGBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCO ZINC000016115084 527461899 /nfs/dbraw/zinc/46/18/99/527461899.db2.gz YREVJLMULKWTEB-QPJJXVBHSA-N 0 0 463.231 3.072 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000003321475 527529975 /nfs/dbraw/zinc/52/99/75/527529975.db2.gz JVHIQSFKAGOVRU-UHFFFAOYSA-N 0 0 470.492 3.280 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)Nc2cccc(C)c2)nn1C ZINC000096203484 535179103 /nfs/dbraw/zinc/17/91/03/535179103.db2.gz RQOMVSPINHDMAE-UHFFFAOYSA-N 0 0 473.511 3.370 50 5 JGBARN COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000000971817 553887795 /nfs/dbraw/zinc/88/77/95/553887795.db2.gz MWPKAMXUELIEIL-OAQYLSRUSA-N 0 0 488.452 3.237 50 5 JGBARN O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001174159 553924357 /nfs/dbraw/zinc/92/43/57/553924357.db2.gz JTMIOTGZCHPWBF-UHFFFAOYSA-N 0 0 481.642 3.033 50 5 JGBARN COCCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000002204100 554092166 /nfs/dbraw/zinc/09/21/66/554092166.db2.gz MELIHCAQDOWRFV-UHFFFAOYSA-N 0 0 482.489 3.241 50 5 JGBARN Cc1ccc(Nc2nc(COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cs2)cc1 ZINC000002664158 554277112 /nfs/dbraw/zinc/27/71/12/554277112.db2.gz APVBFFPMALOIPB-UHFFFAOYSA-N 0 0 452.448 3.443 50 5 JGBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)NC[C@H]1CCCO1 ZINC000002720971 554307137 /nfs/dbraw/zinc/30/71/37/554307137.db2.gz IBRWXOLBDOVUBC-MRXNPFEDSA-N 0 0 479.518 3.163 50 5 JGBARN COc1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002807111 554357397 /nfs/dbraw/zinc/35/73/97/554357397.db2.gz RKETYBZHJWTOAZ-UHFFFAOYSA-N 0 0 450.860 3.075 50 5 JGBARN Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000002837686 554370883 /nfs/dbraw/zinc/37/08/83/554370883.db2.gz ZXVJAJSGVRSSJS-UHFFFAOYSA-N 0 0 474.930 3.346 50 5 JGBARN COc1ccc(C=CC(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000004089909 554472900 /nfs/dbraw/zinc/47/29/00/554472900.db2.gz OTXBGLLJSCNIIT-RUDMXATFSA-N 0 0 460.943 3.493 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1ccc([N+](=O)[O-])cc1 ZINC000004542477 554477951 /nfs/dbraw/zinc/47/79/51/554477951.db2.gz FKQXHSGGLZJAFP-ODAXIHTASA-N 0 0 466.453 3.356 50 5 JGBARN CCN(CC)C(=O)CSc1nc2ccccc2n1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000006296873 554528458 /nfs/dbraw/zinc/52/84/58/554528458.db2.gz BCYQXSSIMAAQNR-UHFFFAOYSA-N 0 0 462.553 3.450 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000006488979 554545936 /nfs/dbraw/zinc/54/59/36/554545936.db2.gz OHPKGWLGQJNABS-JJEHFPDLSA-N 0 0 489.509 3.453 50 5 JGBARN CC(C)(C)c1ccc(C(=O)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 ZINC000008404063 554576673 /nfs/dbraw/zinc/57/66/73/554576673.db2.gz POLLIXAPEISBHW-BPUGDSSMSA-N 0 0 475.501 3.135 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000008818889 554702812 /nfs/dbraw/zinc/70/28/12/554702812.db2.gz VNQDIOAVTDNXCZ-PIDGTXNJSA-N 0 0 475.526 3.372 50 5 JGBARN COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000008822415 554710708 /nfs/dbraw/zinc/71/07/08/554710708.db2.gz NXZCPQUGLUIFTC-UHFFFAOYSA-N 0 0 475.508 3.447 50 5 JGBARN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 ZINC000008854652 554750002 /nfs/dbraw/zinc/75/00/02/554750002.db2.gz PZBHXHGSMJTZPJ-GOSISDBHSA-N 0 0 466.604 3.244 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2cccnc12 ZINC000008856180 554752047 /nfs/dbraw/zinc/75/20/47/554752047.db2.gz HQCJTJDUOVXFPA-UHFFFAOYSA-N 0 0 470.507 3.191 50 5 JGBARN Cn1c2c(c(-c3cccc([N+](=O)[O-])c3)n3c2[C@H](c2ccccc2O)OCC3(C)C)c(=O)n(C)c1=O ZINC000008856593 554752446 /nfs/dbraw/zinc/75/24/46/554752446.db2.gz FDEXAZDADYKAEB-QFIPXVFZSA-N 0 0 476.489 3.174 50 5 JGBARN O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008970925 554843654 /nfs/dbraw/zinc/84/36/54/554843654.db2.gz HAYDRMODAPZUBJ-UHFFFAOYSA-N 0 0 479.518 3.277 50 5 JGBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 ZINC000009041588 554869050 /nfs/dbraw/zinc/86/90/50/554869050.db2.gz PGEZKJQRJMUPKE-UHFFFAOYSA-N 0 0 454.527 3.181 50 5 JGBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccco2)cc1OC ZINC000009056510 554875000 /nfs/dbraw/zinc/87/50/00/554875000.db2.gz GHNWFYXHWMURQF-UNOMPAQXSA-N 0 0 451.435 3.292 50 5 JGBARN CCOC(=O)c1sc(NC(=O)c2ccc(NCCCO)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000009097279 554896110 /nfs/dbraw/zinc/89/61/10/554896110.db2.gz UMDXVJYVBFNDDV-UHFFFAOYSA-N 0 0 479.511 3.365 50 5 JGBARN CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@@H]2C1 ZINC000009111602 554899045 /nfs/dbraw/zinc/89/90/45/554899045.db2.gz MNBNVJSJKUHPGM-BEFAXECRSA-N 0 0 472.494 3.046 50 5 JGBARN C[C@H](NC(=O)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1)c1ccc2c(c1)CCCC2 ZINC000009118540 554908450 /nfs/dbraw/zinc/90/84/50/554908450.db2.gz GZFJXXDZAYKAGC-INIZCTEOSA-N 0 0 486.594 3.215 50 5 JGBARN COc1ccc(CN(C)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(OC)c1OC ZINC000009130913 554931287 /nfs/dbraw/zinc/93/12/87/554931287.db2.gz GPFGFIKEYASIFV-UHFFFAOYSA-N 0 0 487.509 3.036 50 5 JGBARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009138267 554933439 /nfs/dbraw/zinc/93/34/39/554933439.db2.gz YBPLJULIMDRHCM-UZLBHIALSA-N 0 0 457.483 3.094 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1OC ZINC000009161150 554950070 /nfs/dbraw/zinc/95/00/70/554950070.db2.gz KUBXCWSGZVEJMQ-UHFFFAOYSA-N 0 0 490.582 3.113 50 5 JGBARN CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009201065 554972188 /nfs/dbraw/zinc/97/21/88/554972188.db2.gz RRMGTRQCXXJVNQ-JTQLQIEISA-N 0 0 483.959 3.385 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccccc1F ZINC000009222926 554992756 /nfs/dbraw/zinc/99/27/56/554992756.db2.gz JAASEUZSJOPEAS-UHFFFAOYSA-N 0 0 492.507 3.133 50 5 JGBARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000009267128 555043161 /nfs/dbraw/zinc/04/31/61/555043161.db2.gz WQSIKLURSDAORR-BWKNWUBXSA-N 0 0 462.506 3.207 50 5 JGBARN CC(C)[C@H]1N(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)CCN1S(=O)(=O)c1ccccc1 ZINC000009288414 555062185 /nfs/dbraw/zinc/06/21/85/555062185.db2.gz MLGMYGFDNKTUKR-FQEVSTJZSA-N 0 0 489.579 3.078 50 5 JGBARN CCC12CN(C(=O)c3cccc([N+](=O)[O-])c3)CC(CC)(CN(C(=O)c3cccc([N+](=O)[O-])c3)C1)C2=O ZINC000009301046 555074642 /nfs/dbraw/zinc/07/46/42/555074642.db2.gz OUKQHXYRYXUKDS-UHFFFAOYSA-N 0 0 494.504 3.477 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1cccnc1 ZINC000009315815 555091095 /nfs/dbraw/zinc/09/10/95/555091095.db2.gz YZBSYDKMRINIJI-UHFFFAOYSA-N 0 0 471.514 3.252 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 ZINC000009345909 555112136 /nfs/dbraw/zinc/11/21/36/555112136.db2.gz XHXIIRAEARULII-KRWDZBQOSA-N 0 0 453.314 3.187 50 5 JGBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2)cc1[N+](=O)[O-] ZINC000009377388 555138970 /nfs/dbraw/zinc/13/89/70/555138970.db2.gz TWSNWAFQTPACSM-UHFFFAOYSA-N 0 0 493.501 3.122 50 5 JGBARN Cc1nn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCc2ccccc21 ZINC000009460418 555228186 /nfs/dbraw/zinc/22/81/86/555228186.db2.gz ZSABPTUNCUNPPX-UHFFFAOYSA-N 0 0 489.941 3.452 50 5 JGBARN Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])n1 ZINC000009465116 555238577 /nfs/dbraw/zinc/23/85/77/555238577.db2.gz HKPIPIJYUYQNEM-UHFFFAOYSA-N 0 0 460.796 3.446 50 5 JGBARN CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OCC ZINC000009468903 555249892 /nfs/dbraw/zinc/24/98/92/555249892.db2.gz LDHAKWGKTQDLAN-UHFFFAOYSA-N 0 0 451.501 3.157 50 5 JGBARN COc1ccc(CN(C)C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1OC ZINC000009492717 555273282 /nfs/dbraw/zinc/27/32/82/555273282.db2.gz ZHCHYRHLOPOCSD-UHFFFAOYSA-N 0 0 471.510 3.418 50 5 JGBARN NC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000009508588 555295100 /nfs/dbraw/zinc/29/51/00/555295100.db2.gz VYXCFNBEVQMCPU-UHFFFAOYSA-N 0 0 488.909 3.181 50 5 JGBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000009511985 555301532 /nfs/dbraw/zinc/30/15/32/555301532.db2.gz KWMQUAGYEAJLIA-LBPRGKRZSA-N 0 0 492.501 3.009 50 5 JGBARN O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009512107 555301681 /nfs/dbraw/zinc/30/16/81/555301681.db2.gz IFYFIKVWTKWSKA-UHFFFAOYSA-N 0 0 469.501 3.315 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000009635098 555341706 /nfs/dbraw/zinc/34/17/06/555341706.db2.gz BEMCXMHSCBYXMP-UHFFFAOYSA-N 0 0 476.555 3.023 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1cccc(C(F)(F)F)c1 ZINC000009636274 555343785 /nfs/dbraw/zinc/34/37/85/555343785.db2.gz ZTWGJGSWGXEQTQ-UHFFFAOYSA-N 0 0 453.373 3.246 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000013159102 555360258 /nfs/dbraw/zinc/36/02/58/555360258.db2.gz WOKFVVLOLKEMAE-HZPDHXFCSA-N 0 0 490.534 3.332 50 5 JGBARN CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000009662744 555369420 /nfs/dbraw/zinc/36/94/20/555369420.db2.gz ONARXLJHHIFHDK-UHFFFAOYSA-N 0 0 465.915 3.490 50 5 JGBARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009667385 555380721 /nfs/dbraw/zinc/38/07/21/555380721.db2.gz PHSLBVCGCDCCAD-UHFFFAOYSA-N 0 0 453.904 3.296 50 5 JGBARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000009669649 555384583 /nfs/dbraw/zinc/38/45/83/555384583.db2.gz USBDTZMPSXLJJD-OAHLLOKOSA-N 0 0 476.555 3.342 50 5 JGBARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009670651 555387728 /nfs/dbraw/zinc/38/77/28/555387728.db2.gz CAVXRFQYIZNJBX-LLVKDONJSA-N 0 0 490.321 3.140 50 5 JGBARN CC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583168 555390779 /nfs/dbraw/zinc/39/07/79/555390779.db2.gz IGRMOXWQPLYVAW-SFHVURJKSA-N 0 0 468.539 3.471 50 5 JGBARN C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009586803 555397849 /nfs/dbraw/zinc/39/78/49/555397849.db2.gz FKRCPVBVVKYRKN-URNNUDQISA-N 0 0 463.918 3.451 50 5 JGBARN O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000013497387 555413462 /nfs/dbraw/zinc/41/34/62/555413462.db2.gz XQAUWRYIIWTSJG-UHFFFAOYSA-N 0 0 467.309 3.216 50 5 JGBARN COc1cc(NC(=O)COC(=O)Cn2c3ccccc3nc2C(F)(F)F)c(C)cc1[N+](=O)[O-] ZINC000009612529 555445751 /nfs/dbraw/zinc/44/57/51/555445751.db2.gz SJQBKVIURITFBG-UHFFFAOYSA-N 0 0 466.372 3.462 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1ccco1 ZINC000009720900 555452850 /nfs/dbraw/zinc/45/28/50/555452850.db2.gz IHJIAQALHKMMEH-UHFFFAOYSA-N 0 0 487.494 3.219 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1NNC(=S)NC[C@H]1CCCO1 ZINC000009631058 555459640 /nfs/dbraw/zinc/45/96/40/555459640.db2.gz UWFCRTSOIADCQG-CQSZACIVSA-N 0 0 485.975 3.019 50 5 JGBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H](C(=O)N1CCc2ccccc2C1)n1cc(Cl)ccc1=O ZINC000009762805 555488044 /nfs/dbraw/zinc/48/80/44/555488044.db2.gz HXMPIEFCOOKMJF-NRFANRHFSA-N 0 0 451.866 3.419 50 5 JGBARN CCOC(=O)C1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1 ZINC000013574086 555512751 /nfs/dbraw/zinc/51/27/51/555512751.db2.gz GBYGPSKIMYSOGM-UHFFFAOYSA-N 0 0 496.520 3.086 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000019858485 555519150 /nfs/dbraw/zinc/51/91/50/555519150.db2.gz CDEOTIRNCQTTAU-QFIPXVFZSA-N 0 0 499.955 3.242 50 5 JGBARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009988250 555586832 /nfs/dbraw/zinc/58/68/32/555586832.db2.gz JUNGSKVFGJJVKJ-UHFFFAOYSA-N 0 0 481.531 3.262 50 5 JGBARN CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000010165387 555638451 /nfs/dbraw/zinc/63/84/51/555638451.db2.gz PZZSSHROGWOUPI-UHFFFAOYSA-N 0 0 474.583 3.343 50 5 JGBARN COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc(OC)c1OC ZINC000020130968 555656275 /nfs/dbraw/zinc/65/62/75/555656275.db2.gz ZPIUZPGPVOMRTG-UHFFFAOYSA-N 0 0 463.446 3.135 50 5 JGBARN O=C([O-])[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020138127 555661696 /nfs/dbraw/zinc/66/16/96/555661696.db2.gz XRNRFRJEHBUNPS-MSZDEVHKSA-N 0 0 489.459 3.250 50 5 JGBARN O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000010255563 555663435 /nfs/dbraw/zinc/66/34/35/555663435.db2.gz ONWHKFRADNTVNN-AWEZNQCLSA-N 0 0 462.503 3.079 50 5 JGBARN O=C(CCCn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccccc1 ZINC000010433617 555707809 /nfs/dbraw/zinc/70/78/09/555707809.db2.gz NKUTZRJQQNBABZ-UHFFFAOYSA-N 0 0 478.530 3.278 50 5 JGBARN CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000010734174 555737041 /nfs/dbraw/zinc/73/70/41/555737041.db2.gz NVLQKDRVMXMSET-UHFFFAOYSA-N 0 0 468.510 3.473 50 5 JGBARN COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)CC2)cc1 ZINC000020248107 555742443 /nfs/dbraw/zinc/74/24/43/555742443.db2.gz VRNFNAUGCJZHBO-UHFFFAOYSA-N 0 0 450.451 3.411 50 5 JGBARN COc1cc(CCNC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c([N+](=O)[O-])cc1OC ZINC000011080959 555758566 /nfs/dbraw/zinc/75/85/66/555758566.db2.gz PDFZGWGIQDFFQP-HNNXBMFYSA-N 0 0 459.524 3.046 50 5 JGBARN O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000011367179 555775426 /nfs/dbraw/zinc/77/54/26/555775426.db2.gz AJDFNJAMUHJJNN-UHFFFAOYSA-N 0 0 472.449 3.107 50 5 JGBARN O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000011367062 555775519 /nfs/dbraw/zinc/77/55/19/555775519.db2.gz QMXWZLGDMRMNNQ-UHFFFAOYSA-N 0 0 472.449 3.107 50 5 JGBARN O=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000011647697 555794137 /nfs/dbraw/zinc/79/41/37/555794137.db2.gz SLSLPYHTMMPJGF-UHFFFAOYSA-N 0 0 487.365 3.237 50 5 JGBARN COc1ccc(NC(=O)[C@@H](C)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000014329220 555794697 /nfs/dbraw/zinc/79/46/97/555794697.db2.gz YEOMQWIMHDMNIZ-OAHLLOKOSA-N 0 0 469.494 3.297 50 5 JGBARN Cc1ccc(Nc2ccc(N3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)nn2)cc1 ZINC000020555135 555807798 /nfs/dbraw/zinc/80/77/98/555807798.db2.gz DWNDOXDXCWZEDX-UHFFFAOYSA-N 0 0 468.539 3.256 50 5 JGBARN O=C(c1cccn1-c1nnc(N2CCCCC2)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020581605 555834960 /nfs/dbraw/zinc/83/49/60/555834960.db2.gz GTSPMHJBZCZCHU-UHFFFAOYSA-N 0 0 467.555 3.190 50 5 JGBARN Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c(Cl)cc12 ZINC000015115691 555878672 /nfs/dbraw/zinc/87/86/72/555878672.db2.gz MRKDVVTZLULMCA-UHFFFAOYSA-N 0 0 480.882 3.476 50 5 JGBARN CC1CCC(NS(=O)(=O)c2ccc(N3CCN(c4ccccc4O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000015208154 555884521 /nfs/dbraw/zinc/88/45/21/555884521.db2.gz GMDIDOIMIKBDSD-UHFFFAOYSA-N 0 0 474.583 3.484 50 5 JGBARN O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000015231440 555889758 /nfs/dbraw/zinc/88/97/58/555889758.db2.gz ZQFPWQYFJZOTMO-UHFFFAOYSA-N 0 0 498.536 3.278 50 5 JGBARN CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3[N+](=O)[O-])co2)s1 ZINC000015391436 555903111 /nfs/dbraw/zinc/90/31/11/555903111.db2.gz KALAUIRLHFQXTH-UHFFFAOYSA-N 0 0 462.465 3.260 50 5 JGBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c1C ZINC000015546163 555914827 /nfs/dbraw/zinc/91/48/27/555914827.db2.gz QSEINJDTMOLFDG-NRFANRHFSA-N 0 0 452.511 3.430 50 5 JGBARN Cc1cc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1C ZINC000015634909 555920754 /nfs/dbraw/zinc/92/07/54/555920754.db2.gz BXXIOLMIJYNQGF-SFHVURJKSA-N 0 0 495.941 3.200 50 5 JGBARN COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000012361799 555958377 /nfs/dbraw/zinc/95/83/77/555958377.db2.gz YFZSLDQQZYPNTI-NRFANRHFSA-N 0 0 473.507 3.216 50 5 JGBARN CC(=O)OCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCC(C)C)cc1 ZINC000012382350 555971105 /nfs/dbraw/zinc/97/11/05/555971105.db2.gz GPLCJIOLGZWXCV-HYARGMPZSA-N 0 0 469.494 3.080 50 5 JGBARN C[C@H]1CCCN(c2ccc(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)cc2[N+](=O)[O-])C1 ZINC000012541351 556015308 /nfs/dbraw/zinc/01/53/08/556015308.db2.gz VQUSGESSRISRPU-INIZCTEOSA-N 0 0 461.540 3.438 50 5 JGBARN Cc1ccc(Nc2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)cc1 ZINC000015882306 556056028 /nfs/dbraw/zinc/05/60/28/556056028.db2.gz OMGBAZXFEAPMRR-UHFFFAOYSA-N 0 0 468.539 3.256 50 5 JGBARN O=C(CCNC(=O)c1ccccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000012568776 556069619 /nfs/dbraw/zinc/06/96/19/556069619.db2.gz LCBIWJOJKVBXPI-UHFFFAOYSA-N 0 0 494.938 3.296 50 5 JGBARN C[C@H]1CCCN(c2ccc(C(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)cc2[N+](=O)[O-])C1 ZINC000023495264 556075559 /nfs/dbraw/zinc/07/55/59/556075559.db2.gz AXJWKYSOBBKSTF-IBGZPJMESA-N 0 0 465.554 3.228 50 5 JGBARN CNc1ccc(C(=O)c2ccccc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000012592402 556087859 /nfs/dbraw/zinc/08/78/59/556087859.db2.gz KLKZLTHXBDLTHH-UHFFFAOYSA-N 0 0 472.501 3.466 50 5 JGBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1cc(Cl)c2c(c1)OCCCO2 ZINC000024080467 556118829 /nfs/dbraw/zinc/11/88/29/556118829.db2.gz CXKVWCFSOIROPE-UHFFFAOYSA-N 0 0 461.858 3.414 50 5 JGBARN Cc1nn(Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc2)c(C)c1[N+](=O)[O-] ZINC000024179375 556125451 /nfs/dbraw/zinc/12/54/51/556125451.db2.gz FTISOHYHEJJUQK-UHFFFAOYSA-N 0 0 491.548 3.186 50 5 JGBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000016214355 556129650 /nfs/dbraw/zinc/12/96/50/556129650.db2.gz HESKPKKMLFXUFE-LJQANCHMSA-N 0 0 496.564 3.459 50 5 JGBARN C[C@@H]1CN(Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C[C@H](C)O1 ZINC000016810140 556162788 /nfs/dbraw/zinc/16/27/88/556162788.db2.gz RPNKQPMXVQJZQD-KDURUIRLSA-N 0 0 458.562 3.100 50 5 JGBARN CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cs2)cc1 ZINC000012985447 556179024 /nfs/dbraw/zinc/17/90/24/556179024.db2.gz FIQSXOLJOHLHQD-UHFFFAOYSA-N 0 0 486.575 3.427 50 5 JGBARN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000016956679 556187539 /nfs/dbraw/zinc/18/75/39/556187539.db2.gz UZDODSAFDFBGJD-CVDCTZTESA-N 0 0 483.912 3.425 50 5 JGBARN C[NH+](C)[C@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccsc1 ZINC000025331534 556209482 /nfs/dbraw/zinc/20/94/82/556209482.db2.gz DSQCZYALLNTYMD-HXUWFJFHSA-N 0 0 474.564 3.490 50 5 JGBARN CSc1ccc(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1[N+](=O)[O-] ZINC000013017473 556209686 /nfs/dbraw/zinc/20/96/86/556209686.db2.gz YVDXJLFGVXTQOM-UHFFFAOYSA-N 0 0 481.284 3.044 50 5 JGBARN O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000025446359 556215952 /nfs/dbraw/zinc/21/59/52/556215952.db2.gz NBQNXXFSYULRJU-UHFFFAOYSA-N 0 0 499.520 3.460 50 5 JGBARN CC(=O)Nc1cc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)ccc1F ZINC000025472559 556217605 /nfs/dbraw/zinc/21/76/05/556217605.db2.gz PDPZULQLURCFCP-UHFFFAOYSA-N 0 0 478.502 3.040 50 5 JGBARN O=C(CN1c2ccccc2S(=O)(=O)[C@@H](c2ccccc2)CC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017178389 556233246 /nfs/dbraw/zinc/23/32/46/556233246.db2.gz OWWSXQLCNCQYND-OAQYLSRUSA-N 0 0 465.487 3.485 50 5 JGBARN O=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000017357722 556259451 /nfs/dbraw/zinc/25/94/51/556259451.db2.gz WTKFVFCARFRJFP-UHFFFAOYSA-N 0 0 481.530 3.321 50 5 JGBARN COc1cc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c(OC)c1OC ZINC000018012629 556276477 /nfs/dbraw/zinc/27/64/77/556276477.db2.gz NVGFJPKKGPKUBA-UHFFFAOYSA-N 0 0 487.387 3.230 50 5 JGBARN C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)C[C@H](C)O1 ZINC000027531079 556291354 /nfs/dbraw/zinc/29/13/54/556291354.db2.gz WWJVDTLWEIOFRI-STQMWFEESA-N 0 0 453.904 3.298 50 5 JGBARN COc1ccc(OC)c([C@@H]2SCCN2S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c1 ZINC000027548277 556295166 /nfs/dbraw/zinc/29/51/66/556295166.db2.gz AXEWEMACENYWEU-SFHVURJKSA-N 0 0 469.497 3.265 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCNc1ccccc1[N+](=O)[O-] ZINC000028028924 556312823 /nfs/dbraw/zinc/31/28/23/556312823.db2.gz UJVVAEXGFZENHP-QFIPXVFZSA-N 0 0 470.551 3.279 50 5 JGBARN Cn1ccnc1[C@H](NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1F ZINC000018236847 556314385 /nfs/dbraw/zinc/31/43/85/556314385.db2.gz SQXKJPKEDJIUJC-GOSISDBHSA-N 0 0 467.486 3.267 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1 ZINC000019597282 556356806 /nfs/dbraw/zinc/35/68/06/556356806.db2.gz RQOBPHVSYIEXPR-UHFFFAOYSA-N 0 0 473.482 3.449 50 5 JGBARN CCOC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1 ZINC000030547911 556366503 /nfs/dbraw/zinc/36/65/03/556366503.db2.gz UYOPVWHHMAQQGF-AWEZNQCLSA-N 0 0 458.437 3.131 50 5 JGBARN CCOc1ccc(NC(=O)CCOc2cc(C)ccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000031489734 556397807 /nfs/dbraw/zinc/39/78/07/556397807.db2.gz JPPAZINOWKUQBI-UHFFFAOYSA-N 0 0 477.539 3.494 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)C2)cc1 ZINC000032842243 556508441 /nfs/dbraw/zinc/50/84/41/556508441.db2.gz AQSPEDMKHIYVFE-OAHLLOKOSA-N 0 0 481.958 3.316 50 5 JGBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1cnc3cc(NC)c([N+](=O)[O-])cc3c1=O)C[C@H](C)CC2 ZINC000032850541 556510714 /nfs/dbraw/zinc/51/07/14/556510714.db2.gz FPJGLPFIFZAORF-GFCCVEGCSA-N 0 0 499.549 3.348 50 5 JGBARN Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)c(C)c1 ZINC000032856115 556512597 /nfs/dbraw/zinc/51/25/97/556512597.db2.gz PAIYFOUFUVRRBZ-UHFFFAOYSA-N 0 0 456.499 3.190 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882537 556521695 /nfs/dbraw/zinc/52/16/95/556521695.db2.gz ZZGGTESCABSWIQ-MJGOQNOKSA-N 0 0 479.942 3.038 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882535 556521719 /nfs/dbraw/zinc/52/17/19/556521719.db2.gz ZZGGTESCABSWIQ-IEBWSBKVSA-N 0 0 479.942 3.038 50 5 JGBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCN(C(=O)C4CCCC4)CC3)c([N+](=O)[O-])c2)C1 ZINC000032912494 556537149 /nfs/dbraw/zinc/53/71/49/556537149.db2.gz FEOHKMREFWDURX-GOSISDBHSA-N 0 0 478.615 3.244 50 5 JGBARN COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1 ZINC000008670287 562949134 /nfs/dbraw/zinc/94/91/34/562949134.db2.gz JIAJYZUPYDLBQK-UHFFFAOYSA-N 0 0 455.492 3.046 50 5 aggregator JGBARN O=C(NCCOc1ccc(F)cc1)c1cc(C(=O)NCCOc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000008721995 569598651 /nfs/dbraw/zinc/59/86/51/569598651.db2.gz VBSOZEJHDBUZMQ-UHFFFAOYSA-N 0 0 485.443 3.491 50 5 JGBARN CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000008722408 569598861 /nfs/dbraw/zinc/59/88/61/569598861.db2.gz JORROWXZQVCEPK-UHFFFAOYSA-N 0 0 486.955 3.422 50 5 JGBARN O=C(COc1ccc(Br)cc1F)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000058151173 569602156 /nfs/dbraw/zinc/60/21/56/569602156.db2.gz BNLFEAQPJCQSHH-UHFFFAOYSA-N 0 0 452.280 3.220 50 5 JGBARN Cc1ccc(NC(=O)CCNc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])nc1 ZINC000062580972 569611839 /nfs/dbraw/zinc/61/18/39/569611839.db2.gz XWRGLCZGGGHHBK-INIZCTEOSA-N 0 0 461.544 3.160 50 5 JGBARN CCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000062587354 569611988 /nfs/dbraw/zinc/61/19/88/569611988.db2.gz ZSBIIOLKTHDGJU-UHFFFAOYSA-N 0 0 487.456 3.392 50 5 JGBARN O=[N+]([O-])c1ccc(NCCSCc2ccc(Cl)nc2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000062587359 569611991 /nfs/dbraw/zinc/61/19/91/569611991.db2.gz MQBVYVXZAOXDKO-UHFFFAOYSA-N 0 0 472.976 3.009 50 5 JGBARN Cc1ccc(-c2c3c(c4n2CCO[C@H]4c2ccccc2F)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787640 569628008 /nfs/dbraw/zinc/62/80/08/569628008.db2.gz WRRJJGGXBPAPJA-QFIPXVFZSA-N 0 0 464.453 3.181 50 5 JGBARN COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2ccc([N+](=O)[O-])cc2)n(C)c(=O)n(C)c3=O)cc1 ZINC000064787692 569628089 /nfs/dbraw/zinc/62/80/89/569628089.db2.gz UTLSYZDRADLOOQ-QHCPKHFHSA-N 0 0 490.516 3.477 50 5 JGBARN COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1 ZINC000034688698 569645567 /nfs/dbraw/zinc/64/55/67/569645567.db2.gz OAGMADWMPRUXJB-IFMALSPDSA-N 0 0 461.478 3.106 50 5 biogenic JGBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(F)cc1 ZINC000034900135 569669852 /nfs/dbraw/zinc/66/98/52/569669852.db2.gz WQVIDTPQDBQVPJ-UEVCKROQSA-N 0 0 496.539 3.444 50 5 JGBARN O=C(NCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1csc(COc2ccccc2F)n1 ZINC000034905900 569670607 /nfs/dbraw/zinc/67/06/07/569670607.db2.gz ODTXWEVORXBXGQ-UHFFFAOYSA-N 0 0 458.471 3.319 50 5 JGBARN CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3CCSc4c(F)cccc43)c([N+](=O)[O-])c2)CC1 ZINC000035349091 569681516 /nfs/dbraw/zinc/68/15/16/569681516.db2.gz JRIIOICOEXLPBQ-QGZVFWFLSA-N 0 0 466.560 3.319 50 5 JGBARN Cc1ccc(NC(=O)COc2ncnc3cc([N+](=O)[O-])ccc32)cc1S(=O)(=O)N1CCCCCC1 ZINC000089651208 569719427 /nfs/dbraw/zinc/71/94/27/569719427.db2.gz LSLDPISSNOYESD-UHFFFAOYSA-N 0 0 499.549 3.429 50 5 JGBARN CC(C)C(=O)N(C)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035945865 569733088 /nfs/dbraw/zinc/73/30/88/569733088.db2.gz ZZRYDPHDXNQMHJ-FQEVSTJZSA-N 0 0 453.455 3.295 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1 ZINC000035946567 569733734 /nfs/dbraw/zinc/73/37/34/569733734.db2.gz QDGORXZOWFYRCK-JOCHJYFZSA-N 0 0 468.485 3.297 50 5 JGBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1C(C)(C)C ZINC000096203676 569737706 /nfs/dbraw/zinc/73/77/06/569737706.db2.gz KLACMBONUQFTJY-UHFFFAOYSA-N 0 0 479.559 3.228 50 5 JGBARN CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000097653907 569745628 /nfs/dbraw/zinc/74/56/28/569745628.db2.gz DHERMMJWZQYTKX-CXUHLZMHSA-N 0 0 451.357 3.273 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100089938 569752754 /nfs/dbraw/zinc/75/27/54/569752754.db2.gz WMKBBWXQNFSSNO-UHFFFAOYSA-N 0 0 494.555 3.013 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036331949 569763448 /nfs/dbraw/zinc/76/34/48/569763448.db2.gz PELVCMHDFSMXKJ-OPJGWUQDSA-N 0 0 458.474 3.374 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1Cc1ccco1)c2=O ZINC000100564662 569764758 /nfs/dbraw/zinc/76/47/58/569764758.db2.gz GPJDGMZWJIARFI-UHFFFAOYSA-N 0 0 453.502 3.051 50 5 JGBARN Nc1cccc(C(=O)[C@@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1 ZINC000100742328 569768426 /nfs/dbraw/zinc/76/84/26/569768426.db2.gz WQUGNUJNXOXSSG-UGKGYDQZSA-N 0 0 459.414 3.095 50 5 JGBARN COC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2[C@@H]1c1cccnc1 ZINC000100821756 569771344 /nfs/dbraw/zinc/77/13/44/569771344.db2.gz BRNZLKMTTYREOE-QGZVFWFLSA-N 0 0 465.491 3.370 50 5 JGBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100871221 569772938 /nfs/dbraw/zinc/77/29/38/569772938.db2.gz ZYVSOKADWWYIEW-UHFFFAOYSA-N 0 0 486.553 3.327 50 5 JGBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccco3)c2=N)cc1 ZINC000100869856 569772957 /nfs/dbraw/zinc/77/29/57/569772957.db2.gz ASPMQZLUICTTEE-UHFFFAOYSA-N 0 0 453.502 3.317 50 5 JGBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccncc3)c2=N)cc1 ZINC000101099345 569782542 /nfs/dbraw/zinc/78/25/42/569782542.db2.gz IGIPTNMLEZVGDE-UHFFFAOYSA-N 0 0 464.529 3.119 50 5 JGBARN N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1 ZINC000101116972 569783502 /nfs/dbraw/zinc/78/35/02/569783502.db2.gz YRHUNFZXWYNCFX-UHFFFAOYSA-N 0 0 471.467 3.385 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCC(C)C)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000101162514 569785173 /nfs/dbraw/zinc/78/51/73/569785173.db2.gz UBXOYHSZKHTMLN-UHFFFAOYSA-N 0 0 459.550 3.074 50 5 JGBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc(F)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101173438 569785968 /nfs/dbraw/zinc/78/59/68/569785968.db2.gz AFGJTLWQGWNLQN-UHFFFAOYSA-N 0 0 497.530 3.449 50 5 JGBARN COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000101265541 569788540 /nfs/dbraw/zinc/78/85/40/569788540.db2.gz PNJBJLPWFNICHF-BGYRXZFFSA-N 0 0 465.462 3.019 50 5 JGBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O ZINC000102731447 569818092 /nfs/dbraw/zinc/81/80/92/569818092.db2.gz MFVMACPMKKHFOL-YPAWHYETSA-N 0 0 461.430 3.360 50 5 JGBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102747546 569820301 /nfs/dbraw/zinc/82/03/01/569820301.db2.gz RKPMRCGDWNUIBT-JOCHJYFZSA-N 0 0 493.545 3.487 50 5 JGBARN CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCC)nc2N[C@@]1(O)c1ccccc1 ZINC000105917666 569853606 /nfs/dbraw/zinc/85/36/06/569853606.db2.gz VSTFDSMQQMKSKR-WVMBUTMQSA-N 0 0 496.545 3.372 50 5 JGBARN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12)N1CCc2ccccc2C1 ZINC000169681798 569870830 /nfs/dbraw/zinc/87/08/30/569870830.db2.gz ZEAUFDZRYOKMBA-ZCYQVOJMSA-N 0 0 469.545 3.442 50 5 JGBARN O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12 ZINC000169681719 569870878 /nfs/dbraw/zinc/87/08/78/569870878.db2.gz XMSGBVUVTLDJNT-UPVQGACJSA-N 0 0 457.534 3.216 50 5 JGBARN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000229491224 570040401 /nfs/dbraw/zinc/04/04/01/570040401.db2.gz BDZZOBYCZZXJNK-IYOUNJFTSA-N 0 0 475.326 3.300 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000245256360 570060285 /nfs/dbraw/zinc/06/02/85/570060285.db2.gz PRDJUGWKWSACQP-LDVJMBRRSA-N 0 0 475.501 3.090 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000245328264 570065659 /nfs/dbraw/zinc/06/56/59/570065659.db2.gz USJBZSAYAXICMV-GSRZOBFVSA-N 0 0 480.908 3.296 50 5 JGBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000245343760 570067444 /nfs/dbraw/zinc/06/74/44/570067444.db2.gz YYBKMYOSBZRISX-HPUSYDDDSA-N 0 0 476.533 3.306 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248106426 570074143 /nfs/dbraw/zinc/07/41/43/570074143.db2.gz LQOBGSNNHUIBBD-JSXRDJHFSA-N 0 0 460.490 3.397 50 5 JGBARN CC(=O)OC[C@@H]1O[C@@H]2Oc3c4ccccc4c4ccccc4c3O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252592221 570084179 /nfs/dbraw/zinc/08/41/79/570084179.db2.gz BDOCHDAVPVRIFH-OZJWZVNMSA-N 0 0 480.469 3.284 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000252627741 570088666 /nfs/dbraw/zinc/08/86/66/570088666.db2.gz SASHCWWFWKGBAE-RKPWUHGYSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1cccc(Cl)c1 ZINC000252666604 570091022 /nfs/dbraw/zinc/09/10/22/570091022.db2.gz CAPXSEJRHCMKTJ-UHFFFAOYSA-N 0 0 494.935 3.175 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1cccc(F)c1 ZINC000252668911 570091404 /nfs/dbraw/zinc/09/14/04/570091404.db2.gz FXQNSFDMRUMULA-UHFFFAOYSA-N 0 0 492.507 3.051 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000252670810 570092162 /nfs/dbraw/zinc/09/21/62/570092162.db2.gz LSVKJFUKWXRCJA-OAQYLSRUSA-N 0 0 463.515 3.015 50 5 JGBARN COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc([N+](=O)[O-])c1 ZINC000001049199 194009311 /nfs/dbraw/zinc/00/93/11/194009311.db2.gz YUMJMSIRELURNB-UHFFFAOYSA-N 0 0 483.502 3.454 50 5 JGBARN CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Br)cc1 ZINC000001059694 194012250 /nfs/dbraw/zinc/01/22/50/194012250.db2.gz WNFFAFNBPXOZNK-UHFFFAOYSA-N 0 0 456.318 3.315 50 5 JGBARN COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 ZINC000001111417 194027827 /nfs/dbraw/zinc/02/78/27/194027827.db2.gz VXQSTZDVYGNWIW-UHFFFAOYSA-N 0 0 468.462 3.325 50 5 JGBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 ZINC000001146389 194047972 /nfs/dbraw/zinc/04/79/72/194047972.db2.gz YRKVTTGBNAFBDF-UHFFFAOYSA-N 0 0 474.425 3.196 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 ZINC000001165875 194057337 /nfs/dbraw/zinc/05/73/37/194057337.db2.gz OTZIPUUEXWBQKU-INIZCTEOSA-N 0 0 459.524 3.461 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(c2cc(-c3ccc4c(c3)OCO4)n[nH]2)CC1 ZINC000001399743 194115001 /nfs/dbraw/zinc/11/50/01/194115001.db2.gz PXANWMRVKWJLOT-UHFFFAOYSA-N 0 0 456.480 3.282 50 5 JGBARN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000001749343 194134180 /nfs/dbraw/zinc/13/41/80/194134180.db2.gz VZBBZIKHSRDCDZ-UHFFFAOYSA-N 0 0 465.509 3.445 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000001804171 194143360 /nfs/dbraw/zinc/14/33/60/194143360.db2.gz CCOIJSWJQINUQF-SQWSFHKJSA-N 0 0 483.933 3.360 50 5 JGBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc([C@@H]2CCCO2)s1 ZINC000001904041 194154130 /nfs/dbraw/zinc/15/41/30/194154130.db2.gz MGCGOTLCISZGQO-AWEZNQCLSA-N 0 0 459.484 3.093 50 5 JGBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc([C@H]2CCCO2)s1 ZINC000001904038 194154205 /nfs/dbraw/zinc/15/42/05/194154205.db2.gz MGCGOTLCISZGQO-CQSZACIVSA-N 0 0 459.484 3.093 50 5 JGBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCn4nc(C)c([N+](=O)[O-])c4C)c3n2)cc1 ZINC000002795736 194165649 /nfs/dbraw/zinc/16/56/49/194165649.db2.gz JWNUUCSNDRJQSP-UHFFFAOYSA-N 0 0 485.451 3.494 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(F)cc3)c(=N)n1Cc1ccco1)c2=O ZINC000002890428 194167386 /nfs/dbraw/zinc/16/73/86/194167386.db2.gz LSNBRXNBIYYOLX-UHFFFAOYSA-N 0 0 464.478 3.050 50 5 JGBARN COc1ccc(Cn2c(SCC(N)=O)nc3c4cc([N+](=O)[O-])ccc4sc3c2=O)cc1 ZINC000002960358 194181318 /nfs/dbraw/zinc/18/13/18/194181318.db2.gz ZCQXCQPNZHWKAE-UHFFFAOYSA-N 0 0 456.505 3.154 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000003044958 194216266 /nfs/dbraw/zinc/21/62/66/194216266.db2.gz DYJOGQLSIXGPBX-UHFFFAOYSA-N 0 0 498.473 3.487 50 5 JGBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1[N+](=O)[O-] ZINC000003240233 194248135 /nfs/dbraw/zinc/24/81/35/194248135.db2.gz HHWKHCKNUBMJIZ-UHFFFAOYSA-N 0 0 492.311 3.433 50 5 JGBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl ZINC000003286402 194264795 /nfs/dbraw/zinc/26/47/95/194264795.db2.gz PTXZSMQMLMGMGG-UHFFFAOYSA-N 0 0 495.197 3.227 50 5 JGBARN O=C(/C=C/c1ccccc1)OCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000003297019 194270743 /nfs/dbraw/zinc/27/07/43/194270743.db2.gz HAJKUURZJWEQCS-IZZDOVSWSA-N 0 0 473.488 3.079 50 5 JGBARN Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] ZINC000003325963 194283248 /nfs/dbraw/zinc/28/32/48/194283248.db2.gz KKNUUSZQDKIYOO-UHFFFAOYSA-N 0 0 475.523 3.263 50 5 JGBARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003339601 194289623 /nfs/dbraw/zinc/28/96/23/194289623.db2.gz TXBYAXNCBYQIFY-UHFFFAOYSA-N 0 0 462.483 3.118 50 5 JGBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C ZINC000003455472 194329842 /nfs/dbraw/zinc/32/98/42/194329842.db2.gz MUAAHSBWFXMCAF-INIZCTEOSA-N 0 0 461.519 3.242 50 5 JGBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000003499652 194333560 /nfs/dbraw/zinc/33/35/60/194333560.db2.gz SMFMHNCGKRUUPW-UHFFFAOYSA-N 0 0 481.914 3.218 50 5 JGBARN Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1[N+](=O)[O-] ZINC000003594558 194340186 /nfs/dbraw/zinc/34/01/86/194340186.db2.gz TUCWWSNJPUJXEU-IBGZPJMESA-N 0 0 461.272 3.071 50 5 JGBARN O=C([O-])[C@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000004148571 194381750 /nfs/dbraw/zinc/38/17/50/194381750.db2.gz XRNRFRJEHBUNPS-OYSWMMLKSA-N 0 0 489.459 3.250 50 5 JGBARN CCCc1nn2c(nc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cc2=O)s1 ZINC000005946910 194409295 /nfs/dbraw/zinc/40/92/95/194409295.db2.gz RXMIRXUVLRZAMS-UHFFFAOYSA-N 0 0 468.461 3.357 50 5 JGBARN O=[N+]([O-])c1c2nonc2c(N2CCOCC2)cc1Nc1ccccc1I ZINC000009046101 194509894 /nfs/dbraw/zinc/50/98/94/194509894.db2.gz MGJSXSIPMCFNFE-UHFFFAOYSA-N 0 0 467.223 3.316 50 5 JGBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009086782 194523315 /nfs/dbraw/zinc/52/33/15/194523315.db2.gz PQAABILYEVECSV-UHFFFAOYSA-N 0 0 451.233 3.354 50 5 JGBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000009130414 194560544 /nfs/dbraw/zinc/56/05/44/194560544.db2.gz NEESKAMHNMFLEA-MDWZMJQESA-N 0 0 498.483 3.170 50 5 JGBARN COc1cc(CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC(F)F ZINC000009283977 194658790 /nfs/dbraw/zinc/65/87/90/194658790.db2.gz NKQDMJGNGLAKPD-UHFFFAOYSA-N 0 0 451.426 3.314 50 5 JGBARN Cc1cc(C)cc(OCCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1 ZINC000009245399 194630990 /nfs/dbraw/zinc/63/09/90/194630990.db2.gz FLFHZIROORIFFZ-UHFFFAOYSA-N 0 0 450.513 3.080 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000009329622 194694557 /nfs/dbraw/zinc/69/45/57/194694557.db2.gz VJSXAFRWPGYHOJ-ODAXIHTASA-N 0 0 466.453 3.345 50 5 JGBARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009439236 194784691 /nfs/dbraw/zinc/78/46/91/194784691.db2.gz GWPZRXGHANGFKM-UHFFFAOYSA-N 0 0 493.513 3.023 50 5 JGBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000009439759 194785546 /nfs/dbraw/zinc/78/55/46/194785546.db2.gz JBDGVDYWKMAVJE-GOSISDBHSA-N 0 0 482.537 3.463 50 5 JGBARN CC(C)C[C@@H](C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O ZINC000009440120 194786154 /nfs/dbraw/zinc/78/61/54/194786154.db2.gz YYEOEZQGDSAQGH-IBGZPJMESA-N 0 0 454.435 3.215 50 5 JGBARN C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009591979 194789592 /nfs/dbraw/zinc/78/95/92/194789592.db2.gz MMDGQDMYQZEJLU-WLRWDXFRSA-N 0 0 450.373 3.408 50 5 JGBARN Cc1c(NS(=O)(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009662905 194859890 /nfs/dbraw/zinc/85/98/90/194859890.db2.gz UKCTVZCZXKZGJA-INIZCTEOSA-N 0 0 485.566 3.430 50 5 JGBARN O=C(CSc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn21)Nc1ccc2c(c1)OCO2 ZINC000009829064 194977582 /nfs/dbraw/zinc/97/75/82/194977582.db2.gz MWYVCYMJKFOLHE-UHFFFAOYSA-N 0 0 450.436 3.159 50 5 JGBARN CC(C)[C@@H](NC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1)c1cccs1 ZINC000009861993 195002118 /nfs/dbraw/zinc/00/21/18/195002118.db2.gz YKNNQAXTSHTMMF-LJQANCHMSA-N 0 0 466.585 3.289 50 5 JGBARN COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009883051 195011129 /nfs/dbraw/zinc/01/11/29/195011129.db2.gz TWMQNJSXIQAOEC-KADSFNECSA-N 0 0 495.410 3.322 50 5 JGBARN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009883053 195011209 /nfs/dbraw/zinc/01/12/09/195011209.db2.gz TWMQNJSXIQAOEC-ZQNFCJTASA-N 0 0 495.410 3.322 50 5 JGBARN CC(C)C[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O ZINC000009883251 195011602 /nfs/dbraw/zinc/01/16/02/195011602.db2.gz JOZKWNYBXWRNDB-SFHVURJKSA-N 0 0 473.869 3.441 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSCC(=O)Nc1ccc(C)cc1C ZINC000009884032 195012581 /nfs/dbraw/zinc/01/25/81/195012581.db2.gz FAADZLQRVQLRPY-UHFFFAOYSA-N 0 0 461.496 3.074 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009962463 195039646 /nfs/dbraw/zinc/03/96/46/195039646.db2.gz MFIVACULPCTYLQ-ACJLOTCBSA-N 0 0 483.930 3.122 50 5 JGBARN Cc1cc(=O)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1-c1ccccc1[N+](=O)[O-] ZINC000012797659 195137223 /nfs/dbraw/zinc/13/72/23/195137223.db2.gz LTQDZSSNOHCLHF-UHFFFAOYSA-N 0 0 485.903 3.200 50 5 JGBARN COc1cc(COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)ccc1OC(F)F ZINC000012889665 195172242 /nfs/dbraw/zinc/17/22/42/195172242.db2.gz LOZDPYSLWJMNSJ-UHFFFAOYSA-N 0 0 467.410 3.237 50 5 JGBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000012901124 195177578 /nfs/dbraw/zinc/17/75/78/195177578.db2.gz GUVGSYWTJFHACX-UHFFFAOYSA-N 0 0 477.445 3.280 50 5 JGBARN Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000020677453 195202262 /nfs/dbraw/zinc/20/22/62/195202262.db2.gz BDCMMSZQCXXVHK-UHFFFAOYSA-N 0 0 488.504 3.285 50 5 JGBARN O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000020663221 195196819 /nfs/dbraw/zinc/19/68/19/195196819.db2.gz MRFHHYNWOAKKQN-IRLDBZIGSA-N 0 0 499.571 3.343 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1ccc2c(c1)nc1n2CCCCC1 ZINC000020667847 195198350 /nfs/dbraw/zinc/19/83/50/195198350.db2.gz LOBXWUXBGPOVDF-UHFFFAOYSA-N 0 0 471.539 3.435 50 5 JGBARN COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2cccc([N+](=O)[O-])c2)n(C)c(=O)n(C)c3=O)cc1 ZINC000020890495 195236992 /nfs/dbraw/zinc/23/69/92/195236992.db2.gz KNJHYCNXGWXHOT-QHCPKHFHSA-N 0 0 490.516 3.477 50 5 JGBARN CC(=O)Nc1ccc([C@@H]2OC(c3cc(Cl)cc([N+](=O)[O-])c3OC(C)=O)=NN2C(C)=O)cc1 ZINC000021092617 195275071 /nfs/dbraw/zinc/27/50/71/195275071.db2.gz HOEVZXCULLNZKS-FQEVSTJZSA-N 0 0 460.830 3.371 50 5 JGBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 ZINC000021113854 195278125 /nfs/dbraw/zinc/27/81/25/195278125.db2.gz GLRVEWRNFKHZMT-UHFFFAOYSA-N 0 0 484.476 3.380 50 5 JGBARN COCCn1c(SCc2ccccc2C(=O)N2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096289964 130037958 /nfs/dbraw/zinc/03/79/58/130037958.db2.gz ZAOHUEPAEFCGFX-UHFFFAOYSA-N 0 0 483.550 3.264 50 5 JGBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(S(=O)(=O)CC)CC2)n1 ZINC000096317123 130060519 /nfs/dbraw/zinc/06/05/19/130060519.db2.gz AFNIJZOUVQKVNS-MRXNPFEDSA-N 0 0 461.588 3.269 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000103531588 130641906 /nfs/dbraw/zinc/64/19/06/130641906.db2.gz HTTAJJBTILUYAS-KEZOAJOQSA-N 0 0 496.479 3.365 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccccc1N1CCOCC1 ZINC000024191364 519820054 /nfs/dbraw/zinc/82/00/54/519820054.db2.gz UEZUTAKFQGBMQY-QFIPXVFZSA-N 0 0 488.972 3.498 50 5 JGBARN CC(C)n1c(CN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007480 519921230 /nfs/dbraw/zinc/92/12/30/519921230.db2.gz ISIUNXGPGSLPMM-UHFFFAOYSA-N 0 0 453.499 3.375 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000016682450 520484999 /nfs/dbraw/zinc/48/49/99/520484999.db2.gz AYRZKHMEHMOYMW-MUPHDSPYSA-N 0 0 497.529 3.087 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000004508989 520485217 /nfs/dbraw/zinc/48/52/17/520485217.db2.gz QJYVCACTPRKAJX-YWFITGJYSA-N 0 0 483.933 3.360 50 5 JGBARN CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCCNc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O ZINC000008724840 521367782 /nfs/dbraw/zinc/36/77/82/521367782.db2.gz VIPWECSUOHALAW-UHFFFAOYSA-N 0 0 494.552 3.253 50 5 JGBARN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCCCC2)cc1 ZINC000016285893 521512157 /nfs/dbraw/zinc/51/21/57/521512157.db2.gz BPVQOHDXXHLKHY-UHFFFAOYSA-N 0 0 454.483 3.448 50 5 JGBARN CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383227 521696557 /nfs/dbraw/zinc/69/65/57/521696557.db2.gz XWOVDVLONAIALL-GOSISDBHSA-N 0 0 455.534 3.227 50 5 JGBARN COCCn1c(=O)c2c(nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1)sc1c2CCC1 ZINC000016046409 522054226 /nfs/dbraw/zinc/05/42/26/522054226.db2.gz FGQDWHCKILMFEA-UHFFFAOYSA-N 0 0 460.537 3.232 50 5 JGBARN COc1cc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCC(C)C ZINC000013322841 522383098 /nfs/dbraw/zinc/38/30/98/522383098.db2.gz SVIOMWYCHVLHNQ-UHFFFAOYSA-N 0 0 463.556 3.145 50 5 JGBARN COc1cc(N2C[C@@H](C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2=O)cc(OC)c1OC ZINC000044790723 522635731 /nfs/dbraw/zinc/63/57/31/522635731.db2.gz FFSVNKZMKHMWNY-NSHDSACASA-N 0 0 472.479 3.222 50 5 JGBARN CN(Cc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012517118 523217593 /nfs/dbraw/zinc/21/75/93/523217593.db2.gz UOGXMCNOLXYDEY-UHFFFAOYSA-N 0 0 459.446 3.271 50 5 JGBARN CN(Cc1ccco1)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036250869 523429887 /nfs/dbraw/zinc/42/98/87/523429887.db2.gz PQJALZSBIPWADN-JOCHJYFZSA-N 0 0 454.527 3.163 50 5 JGBARN COc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1[N+](=O)[O-] ZINC000016249912 523680580 /nfs/dbraw/zinc/68/05/80/523680580.db2.gz RVBUJIKJZVGTLD-UHFFFAOYSA-N 0 0 472.264 3.038 50 5 JGBARN COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000016391956 523734331 /nfs/dbraw/zinc/73/43/31/523734331.db2.gz PXILFVOIAIMZOO-CQSZACIVSA-N 0 0 484.538 3.262 50 5 JGBARN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1 ZINC000034688700 523807078 /nfs/dbraw/zinc/80/70/78/523807078.db2.gz OAGMADWMPRUXJB-RBBKRZOGSA-N 0 0 461.478 3.106 50 5 biogenic JGBARN CN1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000016189137 523927042 /nfs/dbraw/zinc/92/70/42/523927042.db2.gz BBRUNCKQWNVOIK-UHFFFAOYSA-N 0 0 459.934 3.089 50 5 JGBARN COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)c(OC)c1 ZINC000023080713 524444554 /nfs/dbraw/zinc/44/45/54/524444554.db2.gz LTNAKUPCMCBWTO-STQMWFEESA-N 0 0 491.884 3.189 50 5 JGBARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4cc([N+](=O)[O-])ccc4F)CC3)CC2=O)cc1 ZINC000009426610 524984570 /nfs/dbraw/zinc/98/45/70/524984570.db2.gz QNUNGEKLJFUKBQ-QGZVFWFLSA-N 0 0 468.485 3.273 50 5 JGBARN Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000012517241 525042799 /nfs/dbraw/zinc/04/27/99/525042799.db2.gz IJRCTDWSOTWNSC-KRWDZBQOSA-N 0 0 473.961 3.164 50 5 JGBARN Cc1ccccc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000022823506 525240917 /nfs/dbraw/zinc/24/09/17/525240917.db2.gz VEPLRLPJCCJGCY-GOSISDBHSA-N 0 0 453.451 3.096 50 5 JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000012294058 525384462 /nfs/dbraw/zinc/38/44/62/525384462.db2.gz NDOHQNCPAMAMBR-IMEWXKHHSA-N 0 0 493.541 3.104 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 ZINC000009426606 525464964 /nfs/dbraw/zinc/46/49/64/525464964.db2.gz VBCWCCLXGQCXEZ-GOSISDBHSA-N 0 0 480.521 3.142 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012522095 525527570 /nfs/dbraw/zinc/52/75/70/525527570.db2.gz JDHCFKSZTYICRQ-UHFFFAOYSA-N 0 0 488.566 3.167 50 5 JGBARN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)N(C)Cc1ccc(Cl)s1 ZINC000023223098 525551338 /nfs/dbraw/zinc/55/13/38/525551338.db2.gz VGGDKNYAOGQDNT-MRXNPFEDSA-N 0 0 499.998 3.363 50 5 JGBARN C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C1=O ZINC000008635128 525893876 /nfs/dbraw/zinc/89/38/76/525893876.db2.gz FQVUGZBJLUEBSG-SFHVURJKSA-N 0 0 481.690 3.416 50 5 JGBARN Cc1cc(=O)c(C(=O)N[C@H](c2nccn2C)c2ccc(Cl)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021601025 526131226 /nfs/dbraw/zinc/13/12/26/526131226.db2.gz KVYKKOYEXDVNSE-FQEVSTJZSA-N 0 0 478.896 3.355 50 5 JGBARN COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008666230 526216169 /nfs/dbraw/zinc/21/61/69/526216169.db2.gz VWGIXGPGSIBJLQ-UHFFFAOYSA-N 0 0 498.483 3.468 50 5 JGBARN O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016447422 526423280 /nfs/dbraw/zinc/42/32/80/526423280.db2.gz LDUZLIMKFMEEAB-UHFFFAOYSA-N 0 0 450.495 3.100 50 5 JGBARN Cc1nc(-c2cccs2)sc1C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000016144350 526616404 /nfs/dbraw/zinc/61/64/04/526616404.db2.gz CGAOCXAXEVHCKL-UHFFFAOYSA-N 0 0 466.566 3.334 50 5 JGBARN O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21 ZINC000016809115 526655351 /nfs/dbraw/zinc/65/53/51/526655351.db2.gz HJFCCYDEBDHHRG-UHFFFAOYSA-N 0 0 496.545 3.227 50 5 JGBARN O=C(NCc1ccc(F)cc1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008662251 526673806 /nfs/dbraw/zinc/67/38/06/526673806.db2.gz PXPMSGKESCXLKM-MJGOQNOKSA-N 0 0 462.481 3.449 50 5 JGBARN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccs1 ZINC000025423528 526864044 /nfs/dbraw/zinc/86/40/44/526864044.db2.gz NJYVFTWDNCSYKD-NRFANRHFSA-N 0 0 464.547 3.346 50 5 JGBARN O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000022715790 526907785 /nfs/dbraw/zinc/90/77/85/526907785.db2.gz FOEZBRVAUODMNX-UHFFFAOYSA-N 0 0 452.389 3.407 50 5 JGBARN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013572334 527009345 /nfs/dbraw/zinc/00/93/45/527009345.db2.gz PCGNGMNNVHLPEM-OLZOCXBDSA-N 0 0 478.983 3.486 50 5 JGBARN O=C1C[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1 ZINC000008846754 527020184 /nfs/dbraw/zinc/02/01/84/527020184.db2.gz HZZQNGYFTSDFMS-GOSISDBHSA-N 0 0 466.391 3.207 50 5 JGBARN O=[N+]([O-])c1cc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c2c(c1)COCO2 ZINC000017957272 527330951 /nfs/dbraw/zinc/33/09/51/527330951.db2.gz ACWMELIIBKNEAX-UHFFFAOYSA-N 0 0 469.523 3.230 50 5 JGBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc43)CC2)c1 ZINC000014229141 527393074 /nfs/dbraw/zinc/39/30/74/527393074.db2.gz AEHPALGBADDOOB-UHFFFAOYSA-N 0 0 476.518 3.111 50 5 JGBARN Nc1c(C(=O)NC[C@@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(F)cc1[N+](=O)[O-] ZINC000078724109 527426015 /nfs/dbraw/zinc/42/60/15/527426015.db2.gz FFQAGEAEIDDNMN-KRWDZBQOSA-N 0 0 456.396 3.138 50 5 JGBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000629006 553716677 /nfs/dbraw/zinc/71/66/77/553716677.db2.gz CXORZIXYLGMBKX-AUUYWEPGSA-N 0 0 450.875 3.378 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000000645023 553726039 /nfs/dbraw/zinc/72/60/39/553726039.db2.gz CQXIRTZEJOJVDH-UHFFFAOYSA-N 0 0 466.581 3.007 50 5 JGBARN COc1c(CN2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])cc1CN1C(=O)c2ccccc2C1=O ZINC000000727150 553774589 /nfs/dbraw/zinc/77/45/89/553774589.db2.gz DCMPXYRRGOXJMM-UHFFFAOYSA-N 0 0 471.425 3.196 50 5 JGBARN COc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000000839667 553793250 /nfs/dbraw/zinc/79/32/50/553793250.db2.gz JTCCRAWUEZKSNQ-UHFFFAOYSA-N 0 0 455.492 3.115 50 5 JGBARN COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000870065 553808481 /nfs/dbraw/zinc/80/84/81/553808481.db2.gz TXLFLALWFWQSOZ-UHFFFAOYSA-N 0 0 455.492 3.115 50 5 JGBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000001174352 553924734 /nfs/dbraw/zinc/92/47/34/553924734.db2.gz UOMMAOSXAGCPPA-UHFFFAOYSA-N 0 0 451.504 3.375 50 5 JGBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001848037 553995478 /nfs/dbraw/zinc/99/54/78/553995478.db2.gz FHRXAQOPZCJYGC-UHFFFAOYSA-N 0 0 488.485 3.292 50 5 JGBARN Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000001898850 554002011 /nfs/dbraw/zinc/00/20/11/554002011.db2.gz SHIJLEWAFXZHRE-WLJFKGHSSA-N 0 0 477.542 3.403 50 5 JGBARN Cc1nc2ccc(I)cc2c(=O)n1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002299469 554138968 /nfs/dbraw/zinc/13/89/68/554138968.db2.gz VRVNHNQVXWVSRW-UHFFFAOYSA-N 0 0 452.164 3.115 50 5 JGBARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)c1C ZINC000002643197 554261514 /nfs/dbraw/zinc/26/15/14/554261514.db2.gz OVAIZNXCFHPKJJ-CMDGGOBGSA-N 0 0 457.552 3.375 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(=O)/c(=C/c3ccccc3[N+](=O)[O-])sc2=N1 ZINC000002708726 554296721 /nfs/dbraw/zinc/29/67/21/554296721.db2.gz GKEAXXZFEIECCG-DPWKNNTCSA-N 0 0 469.544 3.157 50 5 JGBARN Cc1nn(Cc2ccc(C)cc2)c(C)c1N1C(=S)N=NC1CCn1nc([N+](=O)[O-])cc1C ZINC000002731001 554315259 /nfs/dbraw/zinc/31/52/59/554315259.db2.gz IZURUCTYHKGFBD-UHFFFAOYSA-N 0 0 452.544 3.382 50 5 JGBARN O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)Nc1cnn(COc2ccc(Br)cc2)c1 ZINC000002732270 554316451 /nfs/dbraw/zinc/31/64/51/554316451.db2.gz BEPPTLFXCQMAPV-UHFFFAOYSA-N 0 0 469.683 3.469 50 5 JGBARN COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)o4)nc3c2c1C ZINC000002798936 554352165 /nfs/dbraw/zinc/35/21/65/554352165.db2.gz IWWXKWCCZNBOTE-UHFFFAOYSA-N 0 0 467.467 3.464 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C ZINC000002859511 554386142 /nfs/dbraw/zinc/38/61/42/554386142.db2.gz VAYNMWUZPOTNBL-UHFFFAOYSA-N 0 0 488.957 3.388 50 5 JGBARN CN(CCCC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002862503 554389294 /nfs/dbraw/zinc/38/92/94/554389294.db2.gz UTUKHINDYVHTJE-UHFFFAOYSA-N 0 0 456.318 3.397 50 5 JGBARN Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1C ZINC000002871715 554395922 /nfs/dbraw/zinc/39/59/22/554395922.db2.gz ITESUTADHQKPBE-UHFFFAOYSA-N 0 0 454.512 3.252 50 5 JGBARN COC(=O)c1ccc(N[C@H](NC(=O)OCCn2c(C)ncc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000006444310 554538604 /nfs/dbraw/zinc/53/86/04/554538604.db2.gz SFAWUJYELZHFNW-OAHLLOKOSA-N 0 0 494.719 3.421 50 5 JGBARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000008396334 554571277 /nfs/dbraw/zinc/57/12/77/554571277.db2.gz WJUHGSWQLOKYPO-LKBVRNOZSA-N 0 0 459.436 3.389 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C ZINC000008435653 554587613 /nfs/dbraw/zinc/58/76/13/554587613.db2.gz ZPKMWCFAPCVURV-UHFFFAOYSA-N 0 0 458.456 3.250 50 5 JGBARN O=[N+]([O-])c1c2nonc2c(N2CCOCC2)cc1Nc1ccc(I)cc1 ZINC000008444447 554593994 /nfs/dbraw/zinc/59/39/94/554593994.db2.gz WAPQIJYPRDPEDU-UHFFFAOYSA-N 0 0 467.223 3.316 50 5 JGBARN O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1 ZINC000008741216 554643465 /nfs/dbraw/zinc/64/34/65/554643465.db2.gz ZEGPSZVPPTXHND-UHFFFAOYSA-N 0 0 467.511 3.091 50 5 JGBARN Cc1ccccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000008774985 554673557 /nfs/dbraw/zinc/67/35/57/554673557.db2.gz OVFLWZXOFGDSFE-QGZVFWFLSA-N 0 0 489.550 3.183 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008818849 554702584 /nfs/dbraw/zinc/70/25/84/554702584.db2.gz SASHCWWFWKGBAE-BLVIHRCYSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000008818887 554702800 /nfs/dbraw/zinc/70/28/00/554702800.db2.gz UMMSOLPPKNWVPA-JDAOLRGGSA-N 0 0 475.526 3.372 50 5 JGBARN Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c([N+](=O)[O-])cc1C ZINC000008888798 554779909 /nfs/dbraw/zinc/77/99/09/554779909.db2.gz VLJOBOFVPJRFQC-HXUWFJFHSA-N 0 0 475.299 3.380 50 5 JGBARN O=C1CN(Cc2ccncc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008964895 554839048 /nfs/dbraw/zinc/83/90/48/554839048.db2.gz DPSXPPAXLRFTCM-WIOPSUGQSA-N 0 0 467.485 3.356 50 5 biogenic JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(C(F)(F)F)c1 ZINC000008969475 554843216 /nfs/dbraw/zinc/84/32/16/554843216.db2.gz XBTSXNZSSZVTJF-UHFFFAOYSA-N 0 0 460.390 3.033 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000008969499 554843237 /nfs/dbraw/zinc/84/32/37/554843237.db2.gz USJBZSAYAXICMV-FLFXDLLNSA-N 0 0 480.908 3.296 50 5 JGBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccco2)cc1OC ZINC000009058705 554877664 /nfs/dbraw/zinc/87/76/64/554877664.db2.gz PGPRTLGUVOKYIQ-UNOMPAQXSA-N 0 0 451.435 3.292 50 5 JGBARN CC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009095882 554894175 /nfs/dbraw/zinc/89/41/75/554894175.db2.gz RJTDWTACKTYXKF-SFHVURJKSA-N 0 0 468.539 3.471 50 5 JGBARN O=C(Nc1cc2c(cc1Br)OCCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009113534 554900723 /nfs/dbraw/zinc/90/07/23/554900723.db2.gz YXADDVUJVXNKOQ-UHFFFAOYSA-N 0 0 464.272 3.217 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Br)s1 ZINC000009114232 554901239 /nfs/dbraw/zinc/90/12/39/554901239.db2.gz BRJDQDVXEPRULB-UHFFFAOYSA-N 0 0 455.286 3.295 50 5 JGBARN COc1ccc(C(=O)OCC(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-] ZINC000009124944 554916772 /nfs/dbraw/zinc/91/67/72/554916772.db2.gz ZLYHIPZYZZEZTI-UHFFFAOYSA-N 0 0 456.192 3.004 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)c(C)n1-c1nccs1 ZINC000009169039 554952604 /nfs/dbraw/zinc/95/26/04/554952604.db2.gz ODJQNZRZFQXLFQ-UHFFFAOYSA-N 0 0 499.534 3.173 50 5 JGBARN CS(=O)(=O)c1ccc(NCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1 ZINC000009253923 555029307 /nfs/dbraw/zinc/02/93/07/555029307.db2.gz KHHJAPNGLPJGRJ-UHFFFAOYSA-N 0 0 482.470 3.413 50 5 JGBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccncc1 ZINC000009281010 555049897 /nfs/dbraw/zinc/04/98/97/555049897.db2.gz AKOOTQJKZLFQNE-UHFFFAOYSA-N 0 0 459.506 3.071 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000009312332 555088602 /nfs/dbraw/zinc/08/86/02/555088602.db2.gz TVQXIVJSTFMHRN-WZYRSQIMSA-N 0 0 484.443 3.495 50 5 JGBARN O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1 ZINC000009381059 555143603 /nfs/dbraw/zinc/14/36/03/555143603.db2.gz GROXRIVNXYHHCG-UHFFFAOYSA-N 0 0 474.564 3.125 50 5 JGBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000009442135 555213785 /nfs/dbraw/zinc/21/37/85/555213785.db2.gz AXIMTBDWXQDCQP-UHFFFAOYSA-N 0 0 494.485 3.480 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(O[C@@H](C(=O)N2CCCC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009478101 555259750 /nfs/dbraw/zinc/25/97/50/555259750.db2.gz NHZONBQIBAGWKU-OAQYLSRUSA-N 0 0 461.540 3.368 50 5 JGBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000009490993 555267545 /nfs/dbraw/zinc/26/75/45/555267545.db2.gz MZSPMHQMIPMPOW-UHFFFAOYSA-N 0 0 456.373 3.363 50 5 JGBARN COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009510001 555298704 /nfs/dbraw/zinc/29/87/04/555298704.db2.gz GJUQXAVNUFHNKL-UHFFFAOYSA-N 0 0 453.904 3.296 50 5 JGBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCc2ccccc21 ZINC000009510292 555299639 /nfs/dbraw/zinc/29/96/39/555299639.db2.gz YRUMPBJTBQHZCC-GOSISDBHSA-N 0 0 491.953 3.232 50 5 JGBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCc2ccccc21 ZINC000009510291 555299657 /nfs/dbraw/zinc/29/96/57/555299657.db2.gz YRUMPBJTBQHZCC-SFHVURJKSA-N 0 0 491.953 3.232 50 5 JGBARN COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2cccc(I)c2)c([N+](=O)[O-])c1 ZINC000009633004 555335402 /nfs/dbraw/zinc/33/54/02/555335402.db2.gz FRPHFPUASNINMQ-LLVKDONJSA-N 0 0 491.307 3.256 50 5 JGBARN O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009544468 555335903 /nfs/dbraw/zinc/33/59/03/555335903.db2.gz MXCURVBMSUXANC-UHFFFAOYSA-N 0 0 462.393 3.229 50 5 JGBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2[N+](=O)[O-])C1 ZINC000009561753 555360666 /nfs/dbraw/zinc/36/06/66/555360666.db2.gz WTODYQKABOVWAP-CQSZACIVSA-N 0 0 453.451 3.202 50 5 JGBARN CC[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583146 555390538 /nfs/dbraw/zinc/39/05/38/555390538.db2.gz OIVXGOHTHIKIFG-KRWDZBQOSA-N 0 0 472.502 3.302 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4s3)CC2)cc1[N+](=O)[O-] ZINC000009671501 555391138 /nfs/dbraw/zinc/39/11/38/555391138.db2.gz MAFWGQRJVAXSQZ-UHFFFAOYSA-N 0 0 479.511 3.104 50 5 JGBARN C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009591976 555405907 /nfs/dbraw/zinc/40/59/07/555405907.db2.gz MMDGQDMYQZEJLU-NSPYISDASA-N 0 0 450.373 3.408 50 5 JGBARN C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009591982 555406018 /nfs/dbraw/zinc/40/60/18/555406018.db2.gz MMDGQDMYQZEJLU-WYRIXSBYSA-N 0 0 450.373 3.408 50 5 JGBARN CCn1cc(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccc(C)nc21 ZINC000009683224 555410937 /nfs/dbraw/zinc/41/09/37/555410937.db2.gz BSIADVRPYDFKLY-LBPRGKRZSA-N 0 0 458.858 3.470 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009613140 555448354 /nfs/dbraw/zinc/44/83/54/555448354.db2.gz IZWFXGDXCKXOAD-UHFFFAOYSA-N 0 0 487.465 3.008 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009613222 555448635 /nfs/dbraw/zinc/44/86/35/555448635.db2.gz JAGFYJPUWPTWQK-UHFFFAOYSA-N 0 0 491.428 3.469 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccc2c(c1)NC(=O)CO2 ZINC000009716272 555449414 /nfs/dbraw/zinc/44/94/14/555449414.db2.gz MSTYGTRNEGUCJT-UHFFFAOYSA-N 0 0 453.451 3.346 50 5 JGBARN O=C(Cc1sc(Nc2ccc3c(c2)OCCO3)nc1O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009767292 555491523 /nfs/dbraw/zinc/49/15/23/555491523.db2.gz YQYYWMSERCEZGN-INIZCTEOSA-N 0 0 462.871 3.458 50 5 JGBARN COc1cccc(CNC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)c1 ZINC000009829077 555527223 /nfs/dbraw/zinc/52/72/23/555527223.db2.gz JVQCUOZNGVRFPM-UHFFFAOYSA-N 0 0 450.480 3.117 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000013593450 555528690 /nfs/dbraw/zinc/52/86/90/555528690.db2.gz ONSLGYPPXYOJSG-RZTXVSJASA-N 0 0 458.474 3.374 50 5 JGBARN C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)C[C@H](C)O1 ZINC000013601172 555530021 /nfs/dbraw/zinc/53/00/21/555530021.db2.gz MKGZZZMJXBMWSR-BETUJISGSA-N 0 0 453.904 3.298 50 5 JGBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@H]5CCCN(S(C)(=O)=O)C5)nc34)c21 ZINC000013644064 555549273 /nfs/dbraw/zinc/54/92/73/555549273.db2.gz WLAZORHLQDGLSB-JTQLQIEISA-N 0 0 470.502 3.353 50 5 JGBARN Cn1cnnc1Sc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009971826 555570567 /nfs/dbraw/zinc/57/05/67/555570567.db2.gz SGJNEMGQUPZQKR-UHFFFAOYSA-N 0 0 458.931 3.490 50 5 JGBARN COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3OC)s2)c([N+](=O)[O-])c1 ZINC000013689080 555582551 /nfs/dbraw/zinc/58/25/51/555582551.db2.gz QDEVNGZVKVZLGE-UHFFFAOYSA-N 0 0 475.508 3.447 50 5 JGBARN Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)c1C ZINC000010070967 555614603 /nfs/dbraw/zinc/61/46/03/555614603.db2.gz GQKLNJYPLZPMMM-UHFFFAOYSA-N 0 0 492.550 3.415 50 5 JGBARN CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010218839 555651662 /nfs/dbraw/zinc/65/16/62/555651662.db2.gz VDWLUBMBVUBZAG-UHFFFAOYSA-N 0 0 494.570 3.492 50 5 JGBARN COc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)cc(OC)c1OC ZINC000020137880 555661319 /nfs/dbraw/zinc/66/13/19/555661319.db2.gz QZPXPMIDYBBHHX-UHFFFAOYSA-N 0 0 457.281 3.307 50 5 JGBARN CCOc1ccc(NC(=O)CSc2nnc(CCn3nc([N+](=O)[O-])cc3C)n2CC)cc1 ZINC000020214551 555710175 /nfs/dbraw/zinc/71/01/75/555710175.db2.gz DDEXWJILWADJCO-UHFFFAOYSA-N 0 0 459.532 3.083 50 5 JGBARN Cc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1F ZINC000014251854 555753990 /nfs/dbraw/zinc/75/39/90/555753990.db2.gz LSRQJKTTYKRWMZ-UHFFFAOYSA-N 0 0 489.529 3.031 50 5 JGBARN O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccccc1[N+](=O)[O-] ZINC000014269068 555757657 /nfs/dbraw/zinc/75/76/57/555757657.db2.gz JCIVKWFKROBTMY-UHFFFAOYSA-N 0 0 460.384 3.127 50 5 JGBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000011227577 555767955 /nfs/dbraw/zinc/76/79/55/555767955.db2.gz GRMBWCVPBRDXHZ-UHFFFAOYSA-N 0 0 453.356 3.046 50 5 JGBARN O=C(Nc1ccccc1[N+](=O)[O-])N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1 ZINC000020355810 555784517 /nfs/dbraw/zinc/78/45/17/555784517.db2.gz PHHWSPIFYCMBIQ-UHFFFAOYSA-N 0 0 462.445 3.193 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000011613893 555790470 /nfs/dbraw/zinc/79/04/70/555790470.db2.gz XNORKSPLDFIQMY-UHFFFAOYSA-N 0 0 453.238 3.408 50 5 JGBARN O=c1oc2cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])ccc2c2c1CCC2 ZINC000014359169 555798056 /nfs/dbraw/zinc/79/80/56/555798056.db2.gz GTUKLHDREFUEFZ-UHFFFAOYSA-N 0 0 472.475 3.003 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)COc1ccc2ccccc2c1 ZINC000011690899 555800405 /nfs/dbraw/zinc/80/04/05/555800405.db2.gz RNQZKOICVMAWRX-GNVQSUKOSA-N 0 0 482.496 3.022 50 5 JGBARN COc1cc2c(=O)[nH]c3c(C(=O)NCCCOC(C)C)c4nc5ccccc5nc4n3c2cc1OC ZINC000011692090 555800905 /nfs/dbraw/zinc/80/09/05/555800905.db2.gz VMVIQQMFDMLPOP-UHFFFAOYSA-N 0 0 489.532 3.439 50 5 JGBARN Cn1c(=O)c2c(SCc3ccc(F)cc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758243 555809997 /nfs/dbraw/zinc/80/99/97/555809997.db2.gz VQKBIMOIWKCEPZ-UHFFFAOYSA-N 0 0 453.455 3.034 50 5 JGBARN CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020602225 555842817 /nfs/dbraw/zinc/84/28/17/555842817.db2.gz QRTVCFRHTCSFKO-UHFFFAOYSA-N 0 0 474.539 3.262 50 5 JGBARN COc1cccc([C@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)c1 ZINC000015109223 555878284 /nfs/dbraw/zinc/87/82/84/555878284.db2.gz XIFAUVDVCBZNHI-HSZRJFAPSA-N 0 0 476.489 3.051 50 5 JGBARN O=c1c(Cl)c(NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000015111940 555878566 /nfs/dbraw/zinc/87/85/66/555878566.db2.gz PZYQIANSAVQXCF-CQSZACIVSA-N 0 0 455.780 3.353 50 5 JGBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000012377972 555966867 /nfs/dbraw/zinc/96/68/67/555966867.db2.gz HIRQXZJITCHCLY-OAQYLSRUSA-N 0 0 464.482 3.047 50 5 JGBARN CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012536913 556010113 /nfs/dbraw/zinc/01/01/13/556010113.db2.gz LVEATFKEALEOQI-UHFFFAOYSA-N 0 0 460.918 3.494 50 5 JGBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 ZINC000015835984 556020730 /nfs/dbraw/zinc/02/07/30/556020730.db2.gz LWXNDAGSTXLAHN-UHFFFAOYSA-N 0 0 494.573 3.135 50 5 JGBARN O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCN(C(=O)c2ccco2)CC1 ZINC000012545831 556021651 /nfs/dbraw/zinc/02/16/51/556021651.db2.gz GLELYMGXOIGIPB-UHFFFAOYSA-N 0 0 469.420 3.223 50 5 JGBARN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000012555158 556040416 /nfs/dbraw/zinc/04/04/16/556040416.db2.gz WIGHNEMVKFWJJU-UHFFFAOYSA-N 0 0 460.295 3.175 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC3)cc1 ZINC000015882625 556056924 /nfs/dbraw/zinc/05/69/24/556056924.db2.gz UBDSEXXOAASNQO-UHFFFAOYSA-N 0 0 479.942 3.210 50 5 JGBARN Cc1ccc2nc(C)c(C(=O)N3CCN(c4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])CC3)cc2c1 ZINC000012562764 556057355 /nfs/dbraw/zinc/05/73/55/556057355.db2.gz GUWFACQHCPIJCJ-UHFFFAOYSA-N 0 0 468.535 3.126 50 5 JGBARN COCCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012563702 556058833 /nfs/dbraw/zinc/05/88/33/556058833.db2.gz UZCIYTPSJLJBCZ-UHFFFAOYSA-N 0 0 493.339 3.444 50 5 JGBARN Cc1cc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c([N+](=O)[O-])cc1C ZINC000012565184 556061805 /nfs/dbraw/zinc/06/18/05/556061805.db2.gz FYBFCDBRMTXIGU-JOCHJYFZSA-N 0 0 452.511 3.430 50 5 JGBARN COc1ccc(C(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000015912872 556065729 /nfs/dbraw/zinc/06/57/29/556065729.db2.gz VVMPCRMCWCAYNW-UHFFFAOYSA-N 0 0 475.542 3.370 50 5 JGBARN CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCC(=O)OCC)cc1 ZINC000015944899 556080888 /nfs/dbraw/zinc/08/08/88/556080888.db2.gz VEGORYIYJLNRQV-RCCKNPSSSA-N 0 0 469.494 3.224 50 5 JGBARN Cc1nc2ccccc2c2c(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)c3ccccc3n21 ZINC000023656330 556082267 /nfs/dbraw/zinc/08/22/67/556082267.db2.gz XZDSZICHRXVSHG-INIZCTEOSA-N 0 0 489.557 3.053 50 5 JGBARN CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000015978240 556098238 /nfs/dbraw/zinc/09/82/38/556098238.db2.gz ZUTWISJRNMYLAB-UHFFFAOYSA-N 0 0 464.452 3.114 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016001305 556106462 /nfs/dbraw/zinc/10/64/62/556106462.db2.gz LUKHITMRTGBWBF-DOGKRZLPSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016010155 556109343 /nfs/dbraw/zinc/10/93/43/556109343.db2.gz SNEZOXROAPVRQK-UAKAABGRSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016013025 556112019 /nfs/dbraw/zinc/11/20/19/556112019.db2.gz ZOOAJQPWHWDPQA-UHFFFAOYSA-N 0 0 491.342 3.213 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000016035240 556118748 /nfs/dbraw/zinc/11/87/48/556118748.db2.gz RSMMQWYWDHQFQF-AFXVXQJMSA-N 0 0 466.453 3.356 50 5 JGBARN C[C@H](NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000016043648 556123081 /nfs/dbraw/zinc/12/30/81/556123081.db2.gz PGOHHLDAQGUKJI-HDDXYUSQSA-N 0 0 477.945 3.242 50 5 JGBARN O=C(COC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000016044262 556123971 /nfs/dbraw/zinc/12/39/71/556123971.db2.gz DABMYAFXMDYTPQ-UHFFFAOYSA-N 0 0 478.933 3.388 50 5 JGBARN O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012928325 556146159 /nfs/dbraw/zinc/14/61/59/556146159.db2.gz TZEJMHDBUDFJQI-UHFFFAOYSA-N 0 0 467.364 3.410 50 5 JGBARN C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000024984403 556169401 /nfs/dbraw/zinc/16/94/01/556169401.db2.gz YYRBSDDPVWJXHT-KRWDZBQOSA-N 0 0 451.502 3.451 50 5 JGBARN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000017053757 556214036 /nfs/dbraw/zinc/21/40/36/556214036.db2.gz JXNLGEWQBZTDIA-CQSZACIVSA-N 0 0 469.972 3.262 50 5 JGBARN O=C(CN1c2ccccc2S(=O)(=O)[C@H](c2ccccc2)CC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017178387 556233151 /nfs/dbraw/zinc/23/31/51/556233151.db2.gz OWWSXQLCNCQYND-NRFANRHFSA-N 0 0 465.487 3.485 50 5 JGBARN O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1 ZINC000027473896 556279694 /nfs/dbraw/zinc/27/96/94/556279694.db2.gz VQZKOAXNNWXZCP-UHFFFAOYSA-N 0 0 489.484 3.428 50 5 JGBARN O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027519169 556282366 /nfs/dbraw/zinc/28/23/66/556282366.db2.gz SRKIDEBTUJVWMH-AQTBWJFISA-N 0 0 457.284 3.324 50 5 JGBARN O=C1OC(c2ccccc2Br)=N/C1=C\N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027519189 556282453 /nfs/dbraw/zinc/28/24/53/556282453.db2.gz WJFIBAPTEFZKCM-AQTBWJFISA-N 0 0 457.284 3.324 50 5 JGBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000018085576 556285595 /nfs/dbraw/zinc/28/55/95/556285595.db2.gz HZOKNNUDXLLVKD-VSKRKVRLSA-N 0 0 479.420 3.499 50 5 JGBARN CCCC[C@]1(C)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O ZINC000013097731 556295104 /nfs/dbraw/zinc/29/51/04/556295104.db2.gz UFZSHRADFPFOAT-IBGZPJMESA-N 0 0 457.453 3.194 50 5 JGBARN COCCCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000018193378 556301560 /nfs/dbraw/zinc/30/15/60/556301560.db2.gz PRDJUGWKWSACQP-WZYRSQIMSA-N 0 0 475.501 3.090 50 5 JGBARN CC[C@@H](C)N(C(=O)COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000013114348 556318845 /nfs/dbraw/zinc/31/88/45/556318845.db2.gz TUZCTCLDRNQQIT-APWZRJJASA-N 0 0 476.551 3.463 50 5 JGBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](NCc1ccccc1)C(Cl)(Cl)Cl ZINC000019203604 556333936 /nfs/dbraw/zinc/33/39/36/556333936.db2.gz BLHFSXGYKXYAMG-CQSZACIVSA-N 0 0 450.710 3.312 50 5 JGBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3cc(C)no3)CC2)c([N+](=O)[O-])c1 ZINC000028743310 556340704 /nfs/dbraw/zinc/34/07/04/556340704.db2.gz GBFQABGMRCSRPS-UHFFFAOYSA-N 0 0 485.566 3.429 50 5 JGBARN C[C@H](NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(S(N)(=O)=O)cc1 ZINC000013130575 556355853 /nfs/dbraw/zinc/35/58/53/556355853.db2.gz GZDXTXYTIULQIA-JTQLQIEISA-N 0 0 463.459 3.231 50 5 JGBARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)c1 ZINC000013134209 556362069 /nfs/dbraw/zinc/36/20/69/556362069.db2.gz BDEYGGYVEKTISM-NRFANRHFSA-N 0 0 458.467 3.101 50 5 JGBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000013137124 556367363 /nfs/dbraw/zinc/36/73/63/556367363.db2.gz DSYZHQPBIHANIY-UHFFFAOYSA-N 0 0 486.865 3.335 50 5 JGBARN COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000032122936 556426262 /nfs/dbraw/zinc/42/62/62/556426262.db2.gz ADLLNIAEHWWKAT-YVLHZVERSA-N 0 0 475.910 3.400 50 5 JGBARN O=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000032893575 556524658 /nfs/dbraw/zinc/52/46/58/556524658.db2.gz FCPPEIWRJNQUJF-UHFFFAOYSA-N 0 0 487.365 3.237 50 5 JGBARN Cc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)n2)cc1 ZINC000032916578 556540673 /nfs/dbraw/zinc/54/06/73/556540673.db2.gz CVWAJSRERKDRAS-UHFFFAOYSA-N 0 0 485.566 3.201 50 5 JGBARN CCOC(=O)c1ccn(-c2cccc(NC(=O)c3nn(-c4ccccc4[N+](=O)[O-])c(C)cc3=O)c2)n1 ZINC000032924346 556541917 /nfs/dbraw/zinc/54/19/17/556541917.db2.gz RHNGVGOFYIGBBM-UHFFFAOYSA-N 0 0 488.460 3.064 50 5 JGBARN COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000032936417 556551500 /nfs/dbraw/zinc/55/15/00/556551500.db2.gz WDXYURNBQGZUQP-MRXNPFEDSA-N 0 0 490.266 3.228 50 5 JGBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000008691679 562954150 /nfs/dbraw/zinc/95/41/50/562954150.db2.gz IHBNFJKYLUBWKS-FPYGCLRLSA-N 0 0 456.930 3.447 50 5 JGBARN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000054278295 569589723 /nfs/dbraw/zinc/58/97/23/569589723.db2.gz LZVZJOBSZAYBOL-UHFFFAOYSA-N 0 0 475.461 3.074 50 5 JGBARN Cc1ccc(NS(=O)(=O)c2ccc(NCCc3nnc4n3CCC4)c([N+](=O)[O-])c2)c(C)c1 ZINC000008725738 569600398 /nfs/dbraw/zinc/60/03/98/569600398.db2.gz MWYFLXFQFZUFNH-UHFFFAOYSA-N 0 0 456.528 3.205 50 5 JGBARN CN(C)[C@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1c(F)cccc1Cl ZINC000032983725 569606998 /nfs/dbraw/zinc/60/69/98/569606998.db2.gz IJBMPUWDYOSKMJ-LJQANCHMSA-N 0 0 450.898 3.257 50 5 JGBARN Cc1cc(C)n2nc(SCc3ccccc3C(=O)NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)nc2n1 ZINC000032999808 569613789 /nfs/dbraw/zinc/61/37/89/569613789.db2.gz WISKBAZVXSNEIT-HXUWFJFHSA-N 0 0 478.534 3.405 50 5 JGBARN O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1 ZINC000063709781 569615934 /nfs/dbraw/zinc/61/59/34/569615934.db2.gz BBLREPUMPJOUPC-UHFFFAOYSA-N 0 0 479.943 3.192 50 5 JGBARN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000034651296 569640290 /nfs/dbraw/zinc/64/02/90/569640290.db2.gz BDZZOBYCZZXJNK-PMUMKWKESA-N 0 0 475.326 3.300 50 5 JGBARN COc1cccc(-n2c3ncn(Cc4cccc([N+](=O)[O-])c4)c3c(=O)n(Cc3ccccc3)c2=O)c1 ZINC000034693855 569647098 /nfs/dbraw/zinc/64/70/98/569647098.db2.gz MYEPWFMHUDRNRG-UHFFFAOYSA-N 0 0 483.484 3.362 50 5 JGBARN Cc1ccc(C(=O)N2CCN(c3nc4ccccc4c4nnc(C5CC5)n43)CC2)cc1[N+](=O)[O-] ZINC000034707204 569649781 /nfs/dbraw/zinc/64/97/81/569649781.db2.gz BHGYZDRFQXJBSU-UHFFFAOYSA-N 0 0 457.494 3.334 50 5 JGBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000070006779 569694631 /nfs/dbraw/zinc/69/46/31/569694631.db2.gz FLTAWRANZUYFPH-UHFFFAOYSA-N 0 0 479.459 3.366 50 5 JGBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000035844035 569714707 /nfs/dbraw/zinc/71/47/07/569714707.db2.gz LUKHITMRTGBWBF-NARGUJOISA-N 0 0 480.908 3.296 50 5 JGBARN COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)cc1[N+](=O)[O-] ZINC000089326635 569718112 /nfs/dbraw/zinc/71/81/12/569718112.db2.gz FXRKJLDIOVMWNE-UHFFFAOYSA-N 0 0 462.528 3.096 50 5 JGBARN O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12 ZINC000035894591 569722999 /nfs/dbraw/zinc/72/29/99/569722999.db2.gz MGKNJBZMYROIDV-GMAHTHKFSA-N 0 0 461.497 3.313 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1)C(=O)c1ccco1 ZINC000035945903 569733010 /nfs/dbraw/zinc/73/30/10/569733010.db2.gz GBJQZVMMFRFQQC-LJQANCHMSA-N 0 0 466.450 3.247 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1 ZINC000035946566 569733763 /nfs/dbraw/zinc/73/37/63/569733763.db2.gz QDGORXZOWFYRCK-QFIPXVFZSA-N 0 0 468.485 3.297 50 5 JGBARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946565 569733773 /nfs/dbraw/zinc/73/37/73/569733773.db2.gz QLYXOPXUKDEEGI-OAQYLSRUSA-N 0 0 456.474 3.297 50 5 JGBARN Cc1c(C(=O)NC2CC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000096203581 569737511 /nfs/dbraw/zinc/73/75/11/569737511.db2.gz BDLISNGQEXMSKM-UHFFFAOYSA-N 0 0 479.559 3.299 50 5 JGBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1CC ZINC000096203544 569737513 /nfs/dbraw/zinc/73/75/13/569737513.db2.gz BUPINDPJIXWSDB-CQSZACIVSA-N 0 0 479.559 3.225 50 5 JGBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1CC ZINC000096203540 569737533 /nfs/dbraw/zinc/73/75/33/569737533.db2.gz MEXCXBBDKNYHIO-CQSZACIVSA-N 0 0 481.575 3.375 50 5 JGBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1CCCn1ccnc1)c2=O ZINC000100445209 569761375 /nfs/dbraw/zinc/76/13/75/569761375.db2.gz DAVVTPNCNRGHGY-LJQANCHMSA-N 0 0 481.560 3.215 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000100675159 569766603 /nfs/dbraw/zinc/76/66/03/569766603.db2.gz XWPQPTMRKSNQGH-MRXNPFEDSA-N 0 0 484.965 3.102 50 5 JGBARN CCOCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100811380 569770595 /nfs/dbraw/zinc/77/05/95/569770595.db2.gz LWBYOZUMJGWMHS-SFHVURJKSA-N 0 0 459.550 3.355 50 5 JGBARN Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100851456 569772418 /nfs/dbraw/zinc/77/24/18/569772418.db2.gz BWCALZORGLWZFP-UHFFFAOYSA-N 0 0 453.502 3.317 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]23)C1O ZINC000100880834 569774119 /nfs/dbraw/zinc/77/41/19/569774119.db2.gz DXSAHCHJDKAGLU-KEZOAJOQSA-N 0 0 496.479 3.365 50 5 JGBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(F)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100944316 569777188 /nfs/dbraw/zinc/77/71/88/569777188.db2.gz GZJYCGDGLJRNIH-UHFFFAOYSA-N 0 0 490.516 3.157 50 5 JGBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(F)cc1 ZINC000101275198 569788890 /nfs/dbraw/zinc/78/88/90/569788890.db2.gz GZELVHYNZOHHMS-RTBURBONSA-N 0 0 453.426 3.149 50 5 JGBARN CC(C)CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(F)c2)c1=O ZINC000037557935 569795450 /nfs/dbraw/zinc/79/54/50/569795450.db2.gz DUGXLFOYRCRCMV-UHFFFAOYSA-N 0 0 451.458 3.491 50 5 JGBARN CCn1c2cc(Br)c(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2n(CC)c1=O ZINC000039369586 569809452 /nfs/dbraw/zinc/80/94/52/569809452.db2.gz XHAFKJVSKQUVJH-UHFFFAOYSA-N 0 0 469.317 3.314 50 5 JGBARN COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102708621 569816812 /nfs/dbraw/zinc/81/68/12/569816812.db2.gz BXGRRDAMTIFNNK-BHIFYINESA-N 0 0 473.441 3.433 50 5 JGBARN Cc1ccc(NS(=O)(=O)c2ccc(NC[C@H](O)COCC(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000040122884 569816842 /nfs/dbraw/zinc/81/68/42/569816842.db2.gz NQADJSPANXAOKG-KRWDZBQOSA-N 0 0 451.545 3.458 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149225 569818785 /nfs/dbraw/zinc/81/87/85/569818785.db2.gz AOOUJGFXFMYBBC-MOPGFXCFSA-N 0 0 486.573 3.130 50 5 JGBARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149223 569818862 /nfs/dbraw/zinc/81/88/62/569818862.db2.gz AOOUJGFXFMYBBC-RTBURBONSA-N 0 0 486.573 3.130 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1 ZINC000102743839 569819529 /nfs/dbraw/zinc/81/95/29/569819529.db2.gz GWTASFYJHJSJDP-OAQYLSRUSA-N 0 0 486.550 3.370 50 5 JGBARN COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000040150055 569819547 /nfs/dbraw/zinc/81/95/47/569819547.db2.gz QHAMGINTEZAUJU-LJQANCHMSA-N 0 0 462.890 3.321 50 5 JGBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102746437 569819966 /nfs/dbraw/zinc/81/99/66/569819966.db2.gz RAGJCPPXPLCLIE-NQIIRXRSSA-N 0 0 486.550 3.418 50 5 JGBARN O=C(OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000040161681 569822807 /nfs/dbraw/zinc/82/28/07/569822807.db2.gz ZAQROFCYKZTIQT-UHFFFAOYSA-N 0 0 478.383 3.044 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000103536877 569835973 /nfs/dbraw/zinc/83/59/73/569835973.db2.gz SPXLHZZSXXYQPW-KEZOAJOQSA-N 0 0 496.479 3.365 50 5 JGBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5c(c4)OCCO5)c(O)c23)cc1 ZINC000103602217 569836578 /nfs/dbraw/zinc/83/65/78/569836578.db2.gz QYAVYCDACQDGJW-GMAHTHKFSA-N 0 0 470.441 3.149 50 5 JGBARN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104916083 569846935 /nfs/dbraw/zinc/84/69/35/569846935.db2.gz MXLZVDKXBUZEPS-AOYPEHQESA-N 0 0 471.561 3.212 50 5 JGBARN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000104919356 569847050 /nfs/dbraw/zinc/84/70/50/569847050.db2.gz GIGKWEIAFMTCRF-PXDATVDWSA-N 0 0 475.524 3.355 50 5 JGBARN O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000104919959 569847258 /nfs/dbraw/zinc/84/72/58/569847258.db2.gz MGKNJBZMYROIDV-JTHBVZDNSA-N 0 0 461.497 3.313 50 5 JGBARN CN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000141983491 569867572 /nfs/dbraw/zinc/86/75/72/569867572.db2.gz MTLKWVAEKUUQMK-PHMAEESISA-N 0 0 452.496 3.105 50 5 JGBARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169677194 569868575 /nfs/dbraw/zinc/86/85/75/569868575.db2.gz VIVHBCCGVPWMSJ-GCJKJVERSA-N 0 0 458.946 3.268 50 5 JGBARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169681866 569870996 /nfs/dbraw/zinc/87/09/96/569870996.db2.gz IRCBMAKOUYVFCF-IRLDBZIGSA-N 0 0 458.946 3.268 50 5 JGBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc43)CC2)c([N+](=O)[O-])c1 ZINC000205771844 569874296 /nfs/dbraw/zinc/87/42/96/569874296.db2.gz PDQVZPPIHADUOO-UHFFFAOYSA-N 0 0 477.886 3.216 50 5 in-vitro JGBARN Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000227022327 570039677 /nfs/dbraw/zinc/03/96/77/570039677.db2.gz HMBXWFXTMTZORJ-LUCIHVKJSA-N 0 0 480.908 3.296 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)c1=NC(=O)c1cccs1 ZINC000245263604 570060873 /nfs/dbraw/zinc/06/08/73/570060873.db2.gz AZJSROGLQIWJBR-UHFFFAOYSA-N 0 0 494.573 3.444 50 5 JGBARN COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3C[C@H](C)O[C@@H](C)C3)[C@H]2C1 ZINC000245279481 570061564 /nfs/dbraw/zinc/06/15/64/570061564.db2.gz GFDXUVBHLLQQAP-MWRIXTAVSA-N 0 0 480.565 3.107 50 5 JGBARN CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@@H]32)C1=O ZINC000245328542 570065905 /nfs/dbraw/zinc/06/59/05/570065905.db2.gz USNVOFYIDZDVOB-FLPMJASOSA-N 0 0 462.506 3.377 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000247295320 570067655 /nfs/dbraw/zinc/06/76/55/570067655.db2.gz CKFQPTMUNIKVGX-LUKWVAJMSA-N 0 0 466.453 3.356 50 5 JGBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000248146333 570075311 /nfs/dbraw/zinc/07/53/11/570075311.db2.gz SPXLHZZSXXYQPW-YCAMKHIRSA-N 0 0 496.479 3.365 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252627740 570088651 /nfs/dbraw/zinc/08/86/51/570088651.db2.gz SASHCWWFWKGBAE-RFASRULRSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000252629732 570089160 /nfs/dbraw/zinc/08/91/60/570089160.db2.gz UMMSOLPPKNWVPA-VSHXXPQTSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C\c1ccccc1 ZINC000252631981 570089402 /nfs/dbraw/zinc/08/94/02/570089402.db2.gz VNQDIOAVTDNXCZ-JJTATMLZSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)[C@@H]([N+](=O)[O-])[C@H](c2ccc(OC)cc2)N1C(C)=O ZINC000252636127 570089984 /nfs/dbraw/zinc/08/99/84/570089984.db2.gz XETHGUMYBJUTHB-QPXUXIHVSA-N 0 0 465.506 3.451 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(F)cc1 ZINC000252669767 570091694 /nfs/dbraw/zinc/09/16/94/570091694.db2.gz IQJRQGUUKOAGMV-UHFFFAOYSA-N 0 0 492.507 3.133 50 5 JGBARN Cc1c(C)[n+]([O-])c([C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 ZINC000263587487 570172181 /nfs/dbraw/zinc/17/21/81/570172181.db2.gz HKQUPXAXKSPYQN-HXUWFJFHSA-N 0 0 479.489 3.279 50 5 JGBARN Cc1nn(Cc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c(C)c1[N+](=O)[O-] ZINC000001038229 194007565 /nfs/dbraw/zinc/00/75/65/194007565.db2.gz IRRFUUPSVQNZKC-UHFFFAOYSA-N 0 0 469.449 3.335 50 5 JGBARN C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 ZINC000001005628 194001979 /nfs/dbraw/zinc/00/19/79/194001979.db2.gz VRWLIXFCBXMBLR-RDDDGLTNSA-N 0 0 450.324 3.390 50 5 JGBARN COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-] ZINC000001065384 194013798 /nfs/dbraw/zinc/01/37/98/194013798.db2.gz PWVCXEQGHKHDHR-UHFFFAOYSA-N 0 0 450.904 3.220 50 5 JGBARN Cc1cc(I)ccc1NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1 ZINC000001066027 194014302 /nfs/dbraw/zinc/01/43/02/194014302.db2.gz GZMKQNUQDUGUPM-UHFFFAOYSA-N 0 0 465.045 3.106 50 5 JGBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2 ZINC000001146081 194047791 /nfs/dbraw/zinc/04/77/91/194047791.db2.gz PJKWZACWVWAQMW-UHFFFAOYSA-N 0 0 469.475 3.200 50 5 JGBARN O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000001140231 194044427 /nfs/dbraw/zinc/04/44/27/194044427.db2.gz FMOABCNKHFNXJG-UHFFFAOYSA-N 0 0 454.402 3.228 50 5 JGBARN O=[N+]([O-])c1cccc(N(C[C@H](O)Cn2cnc3ccccc32)S(=O)(=O)c2ccccc2)c1 ZINC000001150506 194050419 /nfs/dbraw/zinc/05/04/19/194050419.db2.gz ZBIWXBSLXSQTMP-LJQANCHMSA-N 0 0 452.492 3.201 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000001172256 194060768 /nfs/dbraw/zinc/06/07/68/194060768.db2.gz OHPKGWLGQJNABS-QUYTYNJFSA-N 0 0 489.509 3.453 50 5 JGBARN O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000001184756 194064110 /nfs/dbraw/zinc/06/41/10/194064110.db2.gz SBOVBDFFCUSGAG-UHFFFAOYSA-N 0 0 455.492 3.287 50 5 JGBARN Cc1c(NC(=O)c2ccc(I)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000001192857 194066167 /nfs/dbraw/zinc/06/61/67/194066167.db2.gz YUXPKHNLGGXCME-UHFFFAOYSA-N 0 0 478.246 3.250 50 5 JGBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000001786788 194140128 /nfs/dbraw/zinc/14/01/28/194140128.db2.gz PTBJJFDYDQOKPR-UHFFFAOYSA-N 0 0 453.238 3.408 50 5 JGBARN COC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@@H](C)C2 ZINC000001808620 194144415 /nfs/dbraw/zinc/14/44/15/194144415.db2.gz XPZOHDAQKRUFMC-LLVKDONJSA-N 0 0 471.491 3.193 50 5 JGBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1C[C@@H]1CCCO1 ZINC000002256532 194158957 /nfs/dbraw/zinc/15/89/57/194158957.db2.gz KEGPBQFFDMNGBD-INIZCTEOSA-N 0 0 455.474 3.234 50 5 JGBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccccc1 ZINC000002957200 194180292 /nfs/dbraw/zinc/18/02/92/194180292.db2.gz KAUYMMURTYYLMK-UHFFFAOYSA-N 0 0 464.503 3.181 50 5 JGBARN COc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CS(=O)(=O)C3)cc1 ZINC000003009415 194203408 /nfs/dbraw/zinc/20/34/08/194203408.db2.gz IHHRFZYYXSLYBK-UHFFFAOYSA-N 0 0 462.871 3.123 50 5 JGBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000003065005 194223172 /nfs/dbraw/zinc/22/31/72/194223172.db2.gz GLJADIURMDHNPW-UHFFFAOYSA-N 0 0 480.433 3.346 50 5 JGBARN Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000003121362 194228323 /nfs/dbraw/zinc/22/83/23/194228323.db2.gz NDTUQPDHAGPCMH-UHFFFAOYSA-N 0 0 453.933 3.148 50 5 JGBARN C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000003272870 194258968 /nfs/dbraw/zinc/25/89/68/194258968.db2.gz HDQRSBASPQRNBN-HNNXBMFYSA-N 0 0 469.523 3.169 50 5 JGBARN O=C(NCCc1ccccc1)C(=Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)NCCc1ccccc1 ZINC000003314508 194278130 /nfs/dbraw/zinc/27/81/30/194278130.db2.gz WBACUYZWZAUSRB-UHFFFAOYSA-N 0 0 487.512 3.425 50 5 JGBARN C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003395142 194312029 /nfs/dbraw/zinc/31/20/29/194312029.db2.gz WTQTZPOVSJAHKX-CYBMUJFWSA-N 0 0 481.914 3.217 50 5 JGBARN COCCn1c(=O)c2ccccc2nc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003493483 194333191 /nfs/dbraw/zinc/33/31/91/194333191.db2.gz BZJSNUBYZVKSDP-CYBMUJFWSA-N 0 0 458.496 3.079 50 5 JGBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000003523790 194335061 /nfs/dbraw/zinc/33/50/61/194335061.db2.gz YIXDLIYWZYRBLD-UHFFFAOYSA-N 0 0 484.486 3.297 50 5 JGBARN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 ZINC000004121820 194380008 /nfs/dbraw/zinc/38/00/08/194380008.db2.gz HJJMBMXOPRWKPK-UHFFFAOYSA-N 0 0 469.567 3.479 50 5 JGBARN Cc1c(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000008686676 194477222 /nfs/dbraw/zinc/47/72/22/194477222.db2.gz UVPOBBWAXHQQIQ-UHFFFAOYSA-N 0 0 471.539 3.184 50 5 JGBARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Nc1ccccc1-c1ccccc1 ZINC000009048838 194510639 /nfs/dbraw/zinc/51/06/39/194510639.db2.gz AYHMTZXWVZQHAO-UHFFFAOYSA-N 0 0 497.529 3.300 50 5 JGBARN O=[N+]([O-])c1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1 ZINC000009164737 194577053 /nfs/dbraw/zinc/57/70/53/194577053.db2.gz DIGLRLWVEVCCBT-UHFFFAOYSA-N 0 0 488.547 3.000 50 5 JGBARN CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000009190351 194585670 /nfs/dbraw/zinc/58/56/70/194585670.db2.gz XJOODJUREWIQLU-UHFFFAOYSA-N 0 0 495.580 3.378 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc(C(F)(F)F)cc1 ZINC000009141030 194564552 /nfs/dbraw/zinc/56/45/52/194564552.db2.gz BXGLJBFSPVQCRK-UHFFFAOYSA-N 0 0 453.373 3.246 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1ccccc1Cl ZINC000009192288 194587550 /nfs/dbraw/zinc/58/75/50/194587550.db2.gz ZFLVJQNHCAULPE-XAYXJRQQSA-N 0 0 494.935 3.175 50 5 JGBARN CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009201072 194592145 /nfs/dbraw/zinc/59/21/45/194592145.db2.gz RRMGTRQCXXJVNQ-SNVBAGLBSA-N 0 0 483.959 3.385 50 5 JGBARN COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000009289315 194665253 /nfs/dbraw/zinc/66/52/53/194665253.db2.gz UKMDJHVAGQOUHI-UHFFFAOYSA-N 0 0 475.445 3.142 50 5 JGBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000009329620 194694588 /nfs/dbraw/zinc/69/45/88/194694588.db2.gz VJSXAFRWPGYHOJ-AFXVXQJMSA-N 0 0 466.453 3.345 50 5 JGBARN COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009637232 194840320 /nfs/dbraw/zinc/84/03/20/194840320.db2.gz CPYOFVHKTOLOAJ-OAQYLSRUSA-N 0 0 464.482 3.047 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009721088 194917342 /nfs/dbraw/zinc/91/73/42/194917342.db2.gz KXOLPTBGPWFDMX-UHFFFAOYSA-N 0 0 460.390 3.033 50 5 JGBARN Cc1nn(-c2cc(N3CCN(C(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000009892477 195016327 /nfs/dbraw/zinc/01/63/27/195016327.db2.gz UUEGDPKPLVESHV-UHFFFAOYSA-N 0 0 483.528 3.494 50 5 JGBARN COc1ccc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c([N+](=O)[O-])c1 ZINC000009882482 195010544 /nfs/dbraw/zinc/01/05/44/195010544.db2.gz RYXDHEFPXLXQEC-UHFFFAOYSA-N 0 0 468.919 3.092 50 5 JGBARN O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009959087 195037984 /nfs/dbraw/zinc/03/79/84/195037984.db2.gz DMBRMQOVQAJWJX-UHFFFAOYSA-N 0 0 462.388 3.283 50 5 JGBARN O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccnn1Cc1ccccc1Cl ZINC000012606371 195051626 /nfs/dbraw/zinc/05/16/26/195051626.db2.gz NDPQKKDTYZXTSH-UHFFFAOYSA-N 0 0 454.918 3.254 50 5 JGBARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000012605896 195051640 /nfs/dbraw/zinc/05/16/40/195051640.db2.gz UQJINEPIFPXDMS-UHFFFAOYSA-N 0 0 496.545 3.289 50 5 JGBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OCC(=O)Nc1c(C)cc(C)cc1C ZINC000012634460 195066074 /nfs/dbraw/zinc/06/60/74/195066074.db2.gz QPPKUPWYMDCRFB-OAHLLOKOSA-N 0 0 463.512 3.146 50 5 JGBARN O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012731797 195098944 /nfs/dbraw/zinc/09/89/44/195098944.db2.gz SZVPSVBMXQUHPQ-UHFFFAOYSA-N 0 0 499.376 3.305 50 5 JGBARN Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)cs2)cc1 ZINC000012780678 195124503 /nfs/dbraw/zinc/12/45/03/195124503.db2.gz CFQUBERZVXTZAZ-UHFFFAOYSA-N 0 0 486.575 3.482 50 5 JGBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000012782069 195125010 /nfs/dbraw/zinc/12/50/10/195125010.db2.gz MBGAVHKVDBLETI-UHFFFAOYSA-N 0 0 487.559 3.479 50 5 JGBARN O=C(CNc1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012794615 195134852 /nfs/dbraw/zinc/13/48/52/195134852.db2.gz DKLOOSXLDFRPAX-UHFFFAOYSA-N 0 0 488.953 3.346 50 5 JGBARN O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012880164 195167897 /nfs/dbraw/zinc/16/78/97/195167897.db2.gz HSKOPSVWFIUKAF-UHFFFAOYSA-N 0 0 463.943 3.274 50 5 JGBARN Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)c(C)c1 ZINC000020614762 195186984 /nfs/dbraw/zinc/18/69/84/195186984.db2.gz KMKAJDCXWQQBDD-UHFFFAOYSA-N 0 0 473.551 3.173 50 5 JGBARN O=C(CCC(=O)N1C[C@H]2CCCN2c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020987823 195261274 /nfs/dbraw/zinc/26/12/74/195261274.db2.gz ADJQSXKVKAANIR-OAQYLSRUSA-N 0 0 463.538 3.039 50 5 JGBARN CC(=O)N1N=C(c2cc3c(cc2[N+](=O)[O-])OCO3)O[C@H]1c1cccc(I)c1 ZINC000021092166 195274778 /nfs/dbraw/zinc/27/47/78/195274778.db2.gz MUPMHDQZDNVCLA-KRWDZBQOSA-N 0 0 481.202 3.167 50 5 JGBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccc(F)c1 ZINC000021149791 195282253 /nfs/dbraw/zinc/28/22/53/195282253.db2.gz VLFSLUKXTWTDMB-QGZVFWFLSA-N 0 0 483.905 3.421 50 5 JGBARN COC(=O)c1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)cc([N+](=O)[O-])c1 ZINC000021337011 195295005 /nfs/dbraw/zinc/29/50/05/195295005.db2.gz RDICGNFFSFMBSE-HXUWFJFHSA-N 0 0 469.494 3.258 50 5 JGBARN CN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000062577440 195423067 /nfs/dbraw/zinc/42/30/67/195423067.db2.gz VCHCVPIIENJMRR-UHFFFAOYSA-N 0 0 478.570 3.486 50 5 JGBARN COc1ccc(Cl)cc1CN1CCN(c2ccc(N3C(=O)C[C@H](C)C3=O)cc2[N+](=O)[O-])CC1 ZINC000102784280 130300866 /nfs/dbraw/zinc/30/08/66/130300866.db2.gz BSVSXHFNEUCFJC-HNNXBMFYSA-N 0 0 472.929 3.478 50 5 JGBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002425225 519901121 /nfs/dbraw/zinc/90/11/21/519901121.db2.gz CKMJYQZYUQXVBS-UHFFFAOYSA-N 0 0 457.490 3.498 50 5 JGBARN CCN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000012529982 519920948 /nfs/dbraw/zinc/92/09/48/519920948.db2.gz PUPGOJDVUZISOP-KRWDZBQOSA-N 0 0 492.554 3.201 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000008964968 520487394 /nfs/dbraw/zinc/48/73/94/520487394.db2.gz VLTBOSORFMRMQE-VOMPUTFMSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000002286788 520490918 /nfs/dbraw/zinc/49/09/18/520490918.db2.gz AZFWKBYJKONFBB-SQWSFHKJSA-N 0 0 483.933 3.360 50 5 JGBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(C(=O)OCC)=C(C)N2C ZINC000020442457 520544779 /nfs/dbraw/zinc/54/47/79/520544779.db2.gz AYRAGLARFZVYOI-SFHVURJKSA-N 0 0 452.514 3.109 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000018174458 520800992 /nfs/dbraw/zinc/80/09/92/520800992.db2.gz STAXOUKEYYUHEX-UHFFFAOYSA-N 0 0 479.534 3.119 50 5 JGBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000016699998 520816361 /nfs/dbraw/zinc/81/63/61/520816361.db2.gz ONEMLECLZOJZOV-OXRZLYTFSA-N 0 0 469.544 3.157 50 5 JGBARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000016700695 520821182 /nfs/dbraw/zinc/82/11/82/520821182.db2.gz WKGXMDKGJGTJFJ-OBXYEHHASA-N 0 0 483.571 3.404 50 5 JGBARN CCOc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000046086726 521109311 /nfs/dbraw/zinc/10/93/11/521109311.db2.gz RKOKXFJDHZKYDM-NRFANRHFSA-N 0 0 470.526 3.283 50 5 JGBARN CCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2CC)CC1 ZINC000046007448 521122891 /nfs/dbraw/zinc/12/28/91/521122891.db2.gz LWEUKFAKJKRZHO-UHFFFAOYSA-N 0 0 464.526 3.271 50 5 JGBARN CCOC(=O)c1c2c(sc1NC(=O)c1cc3nc(-c4nn(C)cc4[N+](=O)[O-])ccn3n1)CCCC2 ZINC000013961101 521419160 /nfs/dbraw/zinc/41/91/60/521419160.db2.gz OTFQEJBKMNRWLV-UHFFFAOYSA-N 0 0 495.521 3.407 50 5 JGBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000045221723 522618922 /nfs/dbraw/zinc/61/89/22/522618922.db2.gz BTOOAUIUWIOKHA-UHFFFAOYSA-N 0 0 494.508 3.478 50 5 JGBARN COc1cc(N2C[C@H](C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2=O)cc(OC)c1OC ZINC000044790720 522637535 /nfs/dbraw/zinc/63/75/35/522637535.db2.gz FFSVNKZMKHMWNY-LLVKDONJSA-N 0 0 472.479 3.222 50 5 JGBARN COc1cc(OC)cc([C@H](NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2nccn2C)c1 ZINC000022470536 522882153 /nfs/dbraw/zinc/88/21/53/522882153.db2.gz RNERTRZBPYQCKA-ZDUIWUOISA-N 0 0 480.477 3.131 50 5 JGBARN COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000016391962 523905994 /nfs/dbraw/zinc/90/59/94/523905994.db2.gz QZLSGAOKGURVOC-OAHLLOKOSA-N 0 0 498.565 3.191 50 5 JGBARN COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013616169 524215251 /nfs/dbraw/zinc/21/52/51/524215251.db2.gz LICIOPUWTBEMNR-UHFFFAOYSA-N 0 0 467.931 3.383 50 5 JGBARN COc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1OC ZINC000000678172 524490430 /nfs/dbraw/zinc/49/04/30/524490430.db2.gz XBJWZWSWMBSBLV-UHFFFAOYSA-N 0 0 471.491 3.446 50 5 JGBARN Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000089688820 524906054 /nfs/dbraw/zinc/90/60/54/524906054.db2.gz XDYXUYSDKTXOAR-UHFFFAOYSA-N 0 0 475.523 3.263 50 5 JGBARN COc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000034755653 524996869 /nfs/dbraw/zinc/99/68/69/524996869.db2.gz MYPYGBRLTGBHAT-UHFFFAOYSA-N 0 0 490.564 3.496 50 5 JGBARN COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)cc1[N+](=O)[O-] ZINC000040062347 525015502 /nfs/dbraw/zinc/01/55/02/525015502.db2.gz TXAZKJNTMSAPFW-UHFFFAOYSA-N 0 0 487.456 3.249 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN(c3cc(NC[C@H]4CCCO4)c(F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012461827 525546885 /nfs/dbraw/zinc/54/68/85/525546885.db2.gz ZVFYWBYZXRBHRF-QGZVFWFLSA-N 0 0 478.546 3.144 50 5 JGBARN Cc1cc2oc(=O)cc(COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2cc1C(C)C ZINC000008633083 525690824 /nfs/dbraw/zinc/69/08/24/525690824.db2.gz DEILRLVAEJKEPV-UHFFFAOYSA-N 0 0 464.430 3.472 50 5 JGBARN COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000008687566 525811847 /nfs/dbraw/zinc/81/18/47/525811847.db2.gz USKMRMLACRPNOC-UHFFFAOYSA-N 0 0 468.457 3.459 50 5 JGBARN Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cccc1[N+](=O)[O-] ZINC000008634810 525834387 /nfs/dbraw/zinc/83/43/87/525834387.db2.gz IKGSZIVGLBUFEU-IBGZPJMESA-N 0 0 461.272 3.071 50 5 JGBARN C[C@H](OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-])C(=O)N[C@@H]1CCCc2ccccc21 ZINC000016319129 525888638 /nfs/dbraw/zinc/88/86/38/525888638.db2.gz OSLGKUZHNGTKFO-HRAATJIYSA-N 0 0 453.495 3.171 50 5 JGBARN Cc1ccc(C(=O)N2CCc3nc(N4CCCC4)nc(N4CCCCC4)c3C2)cc1[N+](=O)[O-] ZINC000034756542 526134132 /nfs/dbraw/zinc/13/41/32/526134132.db2.gz RWWWNRVBBIJSEA-UHFFFAOYSA-N 0 0 450.543 3.482 50 5 JGBARN COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000016319615 526216263 /nfs/dbraw/zinc/21/62/63/526216263.db2.gz PMZRVUFJXZLETA-UHFFFAOYSA-N 0 0 464.931 3.102 50 5 JGBARN Cc1cc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)ccc1[N+](=O)[O-] ZINC000015972807 526253480 /nfs/dbraw/zinc/25/34/80/526253480.db2.gz HZTUCXCIGREWQH-UHFFFAOYSA-N 0 0 467.551 3.038 50 5 JGBARN O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000025446383 526657026 /nfs/dbraw/zinc/65/70/26/526657026.db2.gz NCGCAAJCDBJYMR-UHFFFAOYSA-N 0 0 491.529 3.080 50 5 JGBARN O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000018141107 526692985 /nfs/dbraw/zinc/69/29/85/526692985.db2.gz HYBABMVNEUQVHP-IRXDYDNUSA-N 0 0 467.865 3.440 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2nc(-c3ccc(F)cc3)nc(N3CCOCC3)c2C1 ZINC000016533178 526715150 /nfs/dbraw/zinc/71/51/50/526715150.db2.gz GMVGHROVHYNYTH-UHFFFAOYSA-N 0 0 463.469 3.226 50 5 JGBARN O=C(NCc1cccs1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008661891 526784551 /nfs/dbraw/zinc/78/45/51/526784551.db2.gz JEHWPKISKIPDKC-WBVHZDCISA-N 0 0 450.520 3.372 50 5 JGBARN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000040123165 526862156 /nfs/dbraw/zinc/86/21/56/526862156.db2.gz FAEWACLIMVWITB-QGZVFWFLSA-N 0 0 498.542 3.369 50 5 JGBARN O=C1CN(C[C@H](O)c2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002122436 527002804 /nfs/dbraw/zinc/00/28/04/527002804.db2.gz MIYPQWVHOVHLCA-NLJOTIRTSA-N 0 0 496.523 3.495 50 5 biogenic JGBARN O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1 ZINC000014797579 527318949 /nfs/dbraw/zinc/31/89/49/527318949.db2.gz ORGGBPCXNXZRIB-UHFFFAOYSA-N 0 0 469.505 3.129 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCC(=Cc3cccc(F)c3)CC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000048287604 527361346 /nfs/dbraw/zinc/36/13/46/527361346.db2.gz KUFWNMQWIQGZHM-UHFFFAOYSA-N 0 0 461.515 3.439 50 5 JGBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000019683812 527403850 /nfs/dbraw/zinc/40/38/50/527403850.db2.gz PNBXGBDMHOHHDB-UHFFFAOYSA-N 0 0 450.826 3.173 50 5 JGBARN O=C(NC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002173088 527467110 /nfs/dbraw/zinc/46/71/10/527467110.db2.gz CTHZQGUOFXIQLG-UHFFFAOYSA-N 0 0 461.645 3.359 50 5 JGBARN O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002310728 527621058 /nfs/dbraw/zinc/62/10/58/527621058.db2.gz VOAOPSMHEZNZMN-KRXBUXKQSA-N 0 0 459.461 3.265 50 5 JGBARN CC(=O)Oc1ccc2c(c1)nc(-c1cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c1)oc2=O ZINC000000714764 553768084 /nfs/dbraw/zinc/76/80/84/553768084.db2.gz PNZLMCBRJLTUHB-UHFFFAOYSA-N 0 0 471.381 3.489 50 5 JGBARN COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000000728626 553774827 /nfs/dbraw/zinc/77/48/27/553774827.db2.gz IIIVUMFUQRZPJD-UHFFFAOYSA-N 0 0 460.398 3.444 50 5 JGBARN COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 ZINC000001123812 553912605 /nfs/dbraw/zinc/91/26/05/553912605.db2.gz CMCDXAXGWHHGOY-UHFFFAOYSA-N 0 0 468.462 3.325 50 5 JGBARN CCOCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000002113837 554052233 /nfs/dbraw/zinc/05/22/33/554052233.db2.gz AOSWPMGFVWOZOG-URXFXBBRSA-N 0 0 462.506 3.188 50 5 biogenic JGBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000002298035 554138397 /nfs/dbraw/zinc/13/83/97/554138397.db2.gz MYJFPEZEIOFBBQ-WLJFKGHSSA-N 0 0 493.541 3.104 50 5 JGBARN COCCn1c(=O)c2c(=O)c3cc(Br)ccc3oc2nc1-c1cccc([N+](=O)[O-])c1 ZINC000002444197 554211460 /nfs/dbraw/zinc/21/14/60/554211460.db2.gz CVNPUFPGDAAIEO-UHFFFAOYSA-N 0 0 472.251 3.487 50 5 JGBARN Cc1nc2c3c4c(sc3n3c(SCC(=O)NCc5ccco5)nnc3n2n1)COC(C)(C)C4 ZINC000002446826 554214297 /nfs/dbraw/zinc/21/42/97/554214297.db2.gz CYCLXUBTHJIUMP-UHFFFAOYSA-N 0 0 483.579 3.148 50 5 JGBARN Cn1c2nc3n(cc(-c4cccc([N+](=O)[O-])c4)n3-c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000002546710 554235001 /nfs/dbraw/zinc/23/50/01/554235001.db2.gz ORBVTNIDEBJXCI-UHFFFAOYSA-N 0 0 495.293 3.013 50 5 JGBARN O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1cc([N+](=O)[O-])ccc1F ZINC000002652932 554268869 /nfs/dbraw/zinc/26/88/69/554268869.db2.gz FXGVRUUHHWEFFW-UHFFFAOYSA-N 0 0 491.428 3.469 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000002696291 554292593 /nfs/dbraw/zinc/29/25/93/554292593.db2.gz KODZTGLEQZWTMX-UHFFFAOYSA-N 0 0 453.476 3.364 50 5 JGBARN CCOC(=O)c1c(C)c(C(=O)N(CC)CC)sc1NC(=O)c1c([N+](=O)[O-])cnn1CC ZINC000002753514 554327404 /nfs/dbraw/zinc/32/74/04/554327404.db2.gz GJSPXTAVOSHKGV-UHFFFAOYSA-N 0 0 451.505 3.092 50 5 JGBARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000002755082 554327909 /nfs/dbraw/zinc/32/79/09/554327909.db2.gz JAVGKMUPALGDCP-UHFFFAOYSA-N 0 0 458.347 3.377 50 5 JGBARN Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)n1 ZINC000002781225 554342179 /nfs/dbraw/zinc/34/21/79/554342179.db2.gz OIDJAJNJKUSOIA-UHFFFAOYSA-N 0 0 468.322 3.448 50 5 JGBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000002818202 554363642 /nfs/dbraw/zinc/36/36/42/554363642.db2.gz HZKQLBRGHPGZTG-UHFFFAOYSA-N 0 0 469.475 3.200 50 5 JGBARN O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 ZINC000002828457 554367469 /nfs/dbraw/zinc/36/74/69/554367469.db2.gz BZDBCHPPWBUUAK-GTBBCORBSA-N 0 0 474.454 3.379 50 5 JGBARN Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000002838345 554371340 /nfs/dbraw/zinc/37/13/40/554371340.db2.gz FHPCYCZMBYQFOM-UHFFFAOYSA-N 0 0 474.930 3.346 50 5 JGBARN CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccccc4)n23)CO1 ZINC000002867326 554392830 /nfs/dbraw/zinc/39/28/30/554392830.db2.gz KJLBMJBGKAJSNP-UHFFFAOYSA-N 0 0 479.591 3.247 50 5 JGBARN CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2C1=O ZINC000002872184 554396577 /nfs/dbraw/zinc/39/65/77/554396577.db2.gz FBHGDSCZTKHIBP-UHFFFAOYSA-N 0 0 450.432 3.207 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O ZINC000002881047 554402956 /nfs/dbraw/zinc/40/29/56/554402956.db2.gz CRPJMXPQCMVYMI-UHFFFAOYSA-N 0 0 487.987 3.072 50 5 JGBARN COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000002881625 554403854 /nfs/dbraw/zinc/40/38/54/554403854.db2.gz RMDKUJOBHMNQGE-CYBMUJFWSA-N 0 0 455.496 3.198 50 5 JGBARN CCOc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002987665 554420408 /nfs/dbraw/zinc/42/04/08/554420408.db2.gz KBUXPENXFCEQNH-UHFFFAOYSA-N 0 0 477.232 3.178 50 5 JGBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ncccc3[N+](=O)[O-])c(OC)c2)C1=O ZINC000005947898 554497853 /nfs/dbraw/zinc/49/78/53/554497853.db2.gz CZASCIXTFULMNR-MHWRWJLKSA-N 0 0 459.436 3.390 50 5 JGBARN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000006289379 554527803 /nfs/dbraw/zinc/52/78/03/554527803.db2.gz PVABPWPEXLPEJW-LDADJPATSA-N 0 0 484.490 3.449 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000008398723 554573737 /nfs/dbraw/zinc/57/37/37/554573737.db2.gz VNQDIOAVTDNXCZ-XOLAGQJISA-N 0 0 475.526 3.372 50 5 JGBARN CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000008741313 554643699 /nfs/dbraw/zinc/64/36/99/554643699.db2.gz ADZDPHJKDIMRPX-UHFFFAOYSA-N 0 0 454.527 3.183 50 5 JGBARN Cc1nn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N(C)c1ccccc1 ZINC000008755186 554657016 /nfs/dbraw/zinc/65/70/16/554657016.db2.gz KGDQZXVJMIEPSJ-UHFFFAOYSA-N 0 0 484.943 3.124 50 5 JGBARN O=C(COc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000008763708 554664248 /nfs/dbraw/zinc/66/42/48/554664248.db2.gz VRSFWWKJPOYKTO-UHFFFAOYSA-N 0 0 453.373 3.104 50 5 JGBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1ccco1 ZINC000008816230 554698110 /nfs/dbraw/zinc/69/81/10/554698110.db2.gz GUZBQHANYUUTGQ-UHFFFAOYSA-N 0 0 456.524 3.452 50 5 JGBARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008824350 554711483 /nfs/dbraw/zinc/71/14/83/554711483.db2.gz OBWXCDPURBFRFE-UGSOOPFHSA-N 0 0 483.930 3.122 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCCCOc1ccc(Cl)cc1 ZINC000008862470 554760663 /nfs/dbraw/zinc/76/06/63/554760663.db2.gz VTPAFKIQELRRIG-UHFFFAOYSA-N 0 0 456.904 3.117 50 5 JGBARN Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c([N+](=O)[O-])cc1C ZINC000008888799 554779877 /nfs/dbraw/zinc/77/98/77/554779877.db2.gz VLJOBOFVPJRFQC-FQEVSTJZSA-N 0 0 475.299 3.380 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c([N+](=O)[O-])c1 ZINC000009127505 554922597 /nfs/dbraw/zinc/92/25/97/554922597.db2.gz HPOQNDOJHWAKOU-SFHVURJKSA-N 0 0 493.582 3.484 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1ccccc1F ZINC000009222911 554992765 /nfs/dbraw/zinc/99/27/65/554992765.db2.gz WHOOENNTIUVVKV-UHFFFAOYSA-N 0 0 492.507 3.051 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1ccc(Cl)cc1 ZINC000009222942 554992773 /nfs/dbraw/zinc/99/27/73/554992773.db2.gz BSNSKLXPLZAVPQ-XAYXJRQQSA-N 0 0 494.935 3.175 50 5 JGBARN O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1 ZINC000009273751 555045962 /nfs/dbraw/zinc/04/59/62/555045962.db2.gz LITPDTXXGPAUHH-UHFFFAOYSA-N 0 0 478.899 3.010 50 5 JGBARN CSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000009315425 555090525 /nfs/dbraw/zinc/09/05/25/555090525.db2.gz MRHASCWVLIUTNO-AWEZNQCLSA-N 0 0 470.507 3.299 50 5 JGBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NCc3ccc(-n4cccn4)nc3)c([N+](=O)[O-])c2)C1 ZINC000009316235 555091338 /nfs/dbraw/zinc/09/13/38/555091338.db2.gz KVRCVVVULFDYJH-INIZCTEOSA-N 0 0 456.528 3.208 50 5 JGBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2[N+](=O)[O-])C1 ZINC000009335292 555102962 /nfs/dbraw/zinc/10/29/62/555102962.db2.gz GVVZGWDNHIWMOW-GJZGRUSLSA-N 0 0 467.478 3.448 50 5 JGBARN O=C(N[C@H]1CCS(=O)(=O)C1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000009428054 555193586 /nfs/dbraw/zinc/19/35/86/555193586.db2.gz FLQICPGERWZTIM-LBPRGKRZSA-N 0 0 497.982 3.358 50 5 JGBARN C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000009439764 555209853 /nfs/dbraw/zinc/20/98/53/555209853.db2.gz JBDGVDYWKMAVJE-SFHVURJKSA-N 0 0 482.537 3.463 50 5 JGBARN CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)cc(=O)oc2c1 ZINC000009506857 555290449 /nfs/dbraw/zinc/29/04/49/555290449.db2.gz TWJOUFANJBXYFJ-UHFFFAOYSA-N 0 0 492.531 3.007 50 5 JGBARN CCn1c(SCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccco1 ZINC000009508958 555296055 /nfs/dbraw/zinc/29/60/55/555296055.db2.gz PLZICYNFXIHYOL-UHFFFAOYSA-N 0 0 456.440 3.352 50 5 JGBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 ZINC000009509863 555298313 /nfs/dbraw/zinc/29/83/13/555298313.db2.gz RJOWBNGJKXUSLI-UHFFFAOYSA-N 0 0 473.482 3.268 50 5 JGBARN COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000009511930 555301101 /nfs/dbraw/zinc/30/11/01/555301101.db2.gz NEFTVBVQRVIHHE-UHFFFAOYSA-N 0 0 457.464 3.422 50 5 JGBARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000009512040 555301741 /nfs/dbraw/zinc/30/17/41/555301741.db2.gz OITILMSAZCLBMW-UHFFFAOYSA-N 0 0 480.546 3.382 50 5 JGBARN COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009516694 555308789 /nfs/dbraw/zinc/30/87/89/555308789.db2.gz QBFYEQPZBGAQIA-QGZVFWFLSA-N 0 0 497.017 3.274 50 5 JGBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1 ZINC000009639561 555349005 /nfs/dbraw/zinc/34/90/05/555349005.db2.gz XRKRVSCIDQDFPD-IRXDYDNUSA-N 0 0 488.566 3.020 50 5 JGBARN CC(=O)Nc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000009641095 555351418 /nfs/dbraw/zinc/35/14/18/555351418.db2.gz CQOXNQDTLROTBK-UHFFFAOYSA-N 0 0 453.480 3.435 50 5 JGBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1)N1CCOCC1 ZINC000009562156 555362104 /nfs/dbraw/zinc/36/21/04/555362104.db2.gz CSNAHFMZUMUFFM-UHFFFAOYSA-N 0 0 467.522 3.070 50 5 JGBARN O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009569059 555365962 /nfs/dbraw/zinc/36/59/62/555365962.db2.gz XQACCJPOLPSHMH-UHFFFAOYSA-N 0 0 470.898 3.317 50 5 JGBARN COc1cc(NC(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)c(C)cc1[N+](=O)[O-] ZINC000009662252 555367538 /nfs/dbraw/zinc/36/75/38/555367538.db2.gz WFAUNHIIHCVKCF-UHFFFAOYSA-N 0 0 480.477 3.144 50 5 JGBARN CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009669985 555385793 /nfs/dbraw/zinc/38/57/93/555385793.db2.gz WDIRVKJFXPPUGD-SNVBAGLBSA-N 0 0 483.959 3.385 50 5 JGBARN CC[C@@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583173 555390775 /nfs/dbraw/zinc/39/07/75/555390775.db2.gz IGRMOXWQPLYVAW-GOSISDBHSA-N 0 0 468.539 3.471 50 5 JGBARN CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583150 555390860 /nfs/dbraw/zinc/39/08/60/555390860.db2.gz OIVXGOHTHIKIFG-QGZVFWFLSA-N 0 0 472.502 3.302 50 5 JGBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cs1 ZINC000009671440 555390890 /nfs/dbraw/zinc/39/08/90/555390890.db2.gz QGPOTIFAIVNMKH-UHFFFAOYSA-N 0 0 470.507 3.302 50 5 JGBARN COc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC(F)F ZINC000009671980 555392934 /nfs/dbraw/zinc/39/29/34/555392934.db2.gz UYCVUDSJNATWDT-UHFFFAOYSA-N 0 0 466.393 3.081 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009672573 555395185 /nfs/dbraw/zinc/39/51/85/555395185.db2.gz UFQYXOOSVOJZNG-UHFFFAOYSA-N 0 0 496.973 3.368 50 5 JGBARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)C1=O ZINC000009591943 555406029 /nfs/dbraw/zinc/40/60/29/555406029.db2.gz BOSGVJLHULXSMZ-DEOSSOPVSA-N 0 0 465.510 3.333 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c([N+](=O)[O-])c1 ZINC000009680688 555408520 /nfs/dbraw/zinc/40/85/20/555408520.db2.gz GEZQMUJWQYCWAK-UHFFFAOYSA-N 0 0 479.534 3.119 50 5 JGBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])c(C)c3)n2C)cc1 ZINC000009601360 555426095 /nfs/dbraw/zinc/42/60/95/555426095.db2.gz YTCLJCFTWALAGA-UHFFFAOYSA-N 0 0 454.512 3.001 50 5 JGBARN CC1CCN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2[N+](=O)[O-])CC1 ZINC000009714590 555443994 /nfs/dbraw/zinc/44/39/94/555443994.db2.gz XZVDSWZKRCJVJD-UHFFFAOYSA-N 0 0 488.566 3.104 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000009612412 555445470 /nfs/dbraw/zinc/44/54/70/555445470.db2.gz BONXRFCCOOROPO-KRWDZBQOSA-N 0 0 465.462 3.475 50 5 JGBARN N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1 ZINC000013514374 555485140 /nfs/dbraw/zinc/48/51/40/555485140.db2.gz AUTXIMNTEGFRKN-UHFFFAOYSA-N 0 0 453.477 3.246 50 5 JGBARN CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013573553 555512016 /nfs/dbraw/zinc/51/20/16/555512016.db2.gz SASHCWWFWKGBAE-VJNICZAZSA-N 0 0 475.526 3.372 50 5 JGBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013590269 555524891 /nfs/dbraw/zinc/52/48/91/555524891.db2.gz KWDGCDXUEMCCOQ-UHFFFAOYSA-N 0 0 496.295 3.492 50 5 JGBARN COc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000009981362 555581587 /nfs/dbraw/zinc/58/15/87/555581587.db2.gz XTAFMVFKYYSYFU-UHFFFAOYSA-N 0 0 460.446 3.038 50 5 JGBARN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000009987867 555586528 /nfs/dbraw/zinc/58/65/28/555586528.db2.gz DFTQAQVWBPKSBQ-UHFFFAOYSA-N 0 0 453.904 3.296 50 5 JGBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)n1C[C@H]1CCCO1 ZINC000013778366 555617401 /nfs/dbraw/zinc/61/74/01/555617401.db2.gz LNFAPJSDWDCKTD-LJQANCHMSA-N 0 0 471.510 3.068 50 5 JGBARN O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013839498 555631202 /nfs/dbraw/zinc/63/12/02/555631202.db2.gz NXZCTDYADRCBKF-UHFFFAOYSA-N 0 0 457.560 3.491 50 5 JGBARN O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000010186759 555640330 /nfs/dbraw/zinc/64/03/30/555640330.db2.gz OPUJMPONRITJDP-UHFFFAOYSA-N 0 0 451.508 3.204 50 5 JGBARN COc1ccc(OC)c(-c2csc(NC(=O)CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)c1 ZINC000010818879 555742091 /nfs/dbraw/zinc/74/20/91/555742091.db2.gz IOYCXJDURBVYHT-UHFFFAOYSA-N 0 0 456.480 3.412 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(C)c1 ZINC000011533368 555786167 /nfs/dbraw/zinc/78/61/67/555786167.db2.gz YVQUUOWPMIEISH-QGZVFWFLSA-N 0 0 489.550 3.183 50 5 JGBARN O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1 ZINC000011617087 555791834 /nfs/dbraw/zinc/79/18/34/555791834.db2.gz LWTYWGXNNLQYRC-UHFFFAOYSA-N 0 0 475.457 3.038 50 5 JGBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccccc1C(F)(F)F ZINC000011690896 555800407 /nfs/dbraw/zinc/80/04/07/555800407.db2.gz BQHBRAVJWLTEIG-USHMODERSA-N 0 0 470.407 3.123 50 5 JGBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1 ZINC000011859460 555838909 /nfs/dbraw/zinc/83/89/09/555838909.db2.gz QKKDRBGLQSLKTO-FQEVSTJZSA-N 0 0 452.446 3.178 50 5 JGBARN COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)c([N+](=O)[O-])c1 ZINC000011990311 555877194 /nfs/dbraw/zinc/87/71/94/555877194.db2.gz PRMWUEJDXVPRNS-UHFFFAOYSA-N 0 0 499.270 3.187 50 5 JGBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1=O ZINC000015236604 555890061 /nfs/dbraw/zinc/89/00/61/555890061.db2.gz HYIGYQBNWURXQJ-BWKNWUBXSA-N 0 0 461.474 3.469 50 5 JGBARN O=C(Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3[N+](=O)[O-])co2)s1)C1CC1 ZINC000015391452 555903088 /nfs/dbraw/zinc/90/30/88/555903088.db2.gz ODWXNAKRIHMXNR-UHFFFAOYSA-N 0 0 474.476 3.260 50 5 JGBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 ZINC000022261844 555906400 /nfs/dbraw/zinc/90/64/00/555906400.db2.gz SKDMXXURLUFXJB-UHFFFAOYSA-N 0 0 470.389 3.209 50 5 JGBARN O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1 ZINC000022649201 555940851 /nfs/dbraw/zinc/94/08/51/555940851.db2.gz AZPFAGAXUINFIG-UHFFFAOYSA-N 0 0 473.869 3.331 50 5 JGBARN COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000012361856 555958374 /nfs/dbraw/zinc/95/83/74/555958374.db2.gz WOZFHLWBFUFMAO-NRFANRHFSA-N 0 0 473.507 3.216 50 5 JGBARN N=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)S1 ZINC000015746174 555984322 /nfs/dbraw/zinc/98/43/22/555984322.db2.gz HISBKVRSAWXPDQ-ZSOIEALJSA-N 0 0 484.309 3.264 50 5 JGBARN O=c1/c(=C\c2cccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)sc2nc3ccccc3n12 ZINC000015746026 555984402 /nfs/dbraw/zinc/98/44/02/555984402.db2.gz RPJZUUIDNFJAMO-UDWIEESQSA-N 0 0 479.495 3.133 50 5 JGBARN CC(=O)Nc1cc(N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(F)cc1[N+](=O)[O-] ZINC000012527540 555995865 /nfs/dbraw/zinc/99/58/65/555995865.db2.gz MZPCEPCPTXAABG-UHFFFAOYSA-N 0 0 499.421 3.352 50 5 JGBARN COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000022997845 555997703 /nfs/dbraw/zinc/99/77/03/555997703.db2.gz NYLIBBNOGBGDJH-UHFFFAOYSA-N 0 0 476.511 3.184 50 5 JGBARN Cc1nn(-c2ccc(C)cc2)c(C)c1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000012536343 556009255 /nfs/dbraw/zinc/00/92/55/556009255.db2.gz RERWRLJYAYHYAR-UHFFFAOYSA-N 0 0 471.539 3.470 50 5 JGBARN Nc1ccc(C(=O)OCc2ccc(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-] ZINC000012538306 556011481 /nfs/dbraw/zinc/01/14/81/556011481.db2.gz PQJZKLYKZUYXSF-UHFFFAOYSA-N 0 0 466.406 3.381 50 5 JGBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2cnc([N+](=O)[O-])c2)c1 ZINC000012551687 556033953 /nfs/dbraw/zinc/03/39/53/556033953.db2.gz MKSVGWWWLQYZBR-UHFFFAOYSA-N 0 0 463.903 3.299 50 5 JGBARN C[C@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Br)cc1F ZINC000023280745 556038053 /nfs/dbraw/zinc/03/80/53/556038053.db2.gz LSJDDQCNIWPOLA-NSHDSACASA-N 0 0 482.262 3.187 50 5 JGBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023381271 556050172 /nfs/dbraw/zinc/05/01/72/556050172.db2.gz YJHHMVSWBDOIAI-QFIPXVFZSA-N 0 0 478.546 3.004 50 5 JGBARN Cc1c(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cccc1[N+](=O)[O-] ZINC000012561810 556055418 /nfs/dbraw/zinc/05/54/18/556055418.db2.gz AVJYRZVIFPWKHO-UHFFFAOYSA-N 0 0 468.535 3.001 50 5 JGBARN O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000015919355 556067039 /nfs/dbraw/zinc/06/70/39/556067039.db2.gz JHZGTKAFPZSVRY-UHFFFAOYSA-N 0 0 478.484 3.142 50 5 JGBARN O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000012569369 556071820 /nfs/dbraw/zinc/07/18/20/556071820.db2.gz AIPACVAVRQPUKO-DEOSSOPVSA-N 0 0 462.437 3.362 50 5 JGBARN O=C(CN1C(=O)SC2(COC(c3ccc([N+](=O)[O-])cc3)OC2)C1=O)Nc1ccc(Cl)cc1 ZINC000012583157 556080476 /nfs/dbraw/zinc/08/04/76/556080476.db2.gz XVXDWOHBHFWORS-UHFFFAOYSA-N 0 0 477.882 3.367 50 5 JGBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000015999133 556104215 /nfs/dbraw/zinc/10/42/15/556104215.db2.gz TVQXIVJSTFMHRN-KAOXLYBCSA-N 0 0 484.443 3.495 50 5 JGBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000024229634 556127631 /nfs/dbraw/zinc/12/76/31/556127631.db2.gz ITCXAHSKNUSKAK-UHFFFAOYSA-N 0 0 464.444 3.078 50 5 JGBARN C[C@@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000024601219 556137685 /nfs/dbraw/zinc/13/76/85/556137685.db2.gz WLCKFEZCXBNJBK-IAGOWNOFSA-N 0 0 454.593 3.069 50 5 JGBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 ZINC000024641346 556143340 /nfs/dbraw/zinc/14/33/40/556143340.db2.gz ZCPNCBNZFGHRDA-AWEZNQCLSA-N 0 0 459.524 3.461 50 5 JGBARN CCN1C[C@H](CN(C)C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)Oc2ccccc21 ZINC000024652277 556143977 /nfs/dbraw/zinc/14/39/77/556143977.db2.gz CINNTSXVDYKSMS-KRWDZBQOSA-N 0 0 454.483 3.029 50 5 JGBARN O=C(Cn1nc2n(c1=O)CCCCC2)O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000024972401 556166284 /nfs/dbraw/zinc/16/62/84/556166284.db2.gz VCHURLUTLRGFME-NRFANRHFSA-N 0 0 499.911 3.256 50 5 JGBARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000024974005 556166552 /nfs/dbraw/zinc/16/65/52/556166552.db2.gz FSYGFTYRNIRDFR-GFCCVEGCSA-N 0 0 475.299 3.193 50 5 JGBARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccnc1 ZINC000013029631 556224167 /nfs/dbraw/zinc/22/41/67/556224167.db2.gz AIMNRTWTEZGHPH-XAYXJRQQSA-N 0 0 459.506 3.152 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 ZINC000013057841 556252962 /nfs/dbraw/zinc/25/29/62/556252962.db2.gz MLGKIGXHWHLECY-AWEZNQCLSA-N 0 0 472.450 3.298 50 5 JGBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(C)nn2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000013062999 556258675 /nfs/dbraw/zinc/25/86/75/556258675.db2.gz ORWJXLODQZEEIP-UHFFFAOYSA-N 0 0 487.538 3.137 50 5 JGBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1OC ZINC000027033803 556272839 /nfs/dbraw/zinc/27/28/39/556272839.db2.gz NIMVLNJNIADAQB-INIZCTEOSA-N 0 0 457.483 3.120 50 5 JGBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000013073453 556273203 /nfs/dbraw/zinc/27/32/03/556273203.db2.gz HVJOFJJUULGZAO-UHFFFAOYSA-N 0 0 490.557 3.261 50 5 JGBARN COc1cc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000027527569 556288604 /nfs/dbraw/zinc/28/86/04/556288604.db2.gz ZLTABYKOZKDPPT-UHFFFAOYSA-N 0 0 490.472 3.310 50 5 JGBARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000027527619 556288726 /nfs/dbraw/zinc/28/87/26/556288726.db2.gz LUIVUWGTKBLBKU-UHFFFAOYSA-N 0 0 476.445 3.381 50 5 JGBARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000027527597 556288830 /nfs/dbraw/zinc/28/88/30/556288830.db2.gz XSWYCKWISNSYPC-UHFFFAOYSA-N 0 0 460.446 3.302 50 5 JGBARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000013096012 556289245 /nfs/dbraw/zinc/28/92/45/556289245.db2.gz JJLVLVZQVLYSJN-FARCUNLSSA-N 0 0 467.356 3.332 50 5 JGBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000027745883 556305246 /nfs/dbraw/zinc/30/52/46/556305246.db2.gz JMEVZPUABPNRFK-MRXNPFEDSA-N 0 0 473.334 3.496 50 5 JGBARN Cc1ccc(O)c(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(CCCN2CCOCC2)C3=O)c1 ZINC000027795492 556308234 /nfs/dbraw/zinc/30/82/34/556308234.db2.gz UNSRJQGUBWINIA-DEOSSOPVSA-N 0 0 477.521 3.266 50 5 JGBARN O=C1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1 ZINC000018284073 556318709 /nfs/dbraw/zinc/31/87/09/556318709.db2.gz HZZQNGYFTSDFMS-SFHVURJKSA-N 0 0 466.391 3.207 50 5 JGBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1cnc3cc(NC)c([N+](=O)[O-])cc3c1=O)C[C@@H](C)CC2 ZINC000032850540 556510719 /nfs/dbraw/zinc/51/07/19/556510719.db2.gz FPJGLPFIFZAORF-LBPRGKRZSA-N 0 0 499.549 3.348 50 5 JGBARN O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(C(=O)c2ccccc2)CC1 ZINC000032863407 556515181 /nfs/dbraw/zinc/51/51/81/556515181.db2.gz RITWWCLVYLYNED-UHFFFAOYSA-N 0 0 465.432 3.193 50 5 JGBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882541 556521701 /nfs/dbraw/zinc/52/17/01/556521701.db2.gz ZZGGTESCABSWIQ-HKUYNNGSSA-N 0 0 479.942 3.038 50 5 JGBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21 ZINC000032882539 556521731 /nfs/dbraw/zinc/52/17/31/556521731.db2.gz ZZGGTESCABSWIQ-PKOBYXMFSA-N 0 0 479.942 3.038 50 5 JGBARN O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CC(=O)Nc2ccccc21 ZINC000008685287 562952387 /nfs/dbraw/zinc/95/23/87/562952387.db2.gz QJVYMSBDCUFKDS-UHFFFAOYSA-N 0 0 452.467 3.117 50 5 JGBARN COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000008687427 562953368 /nfs/dbraw/zinc/95/33/68/562953368.db2.gz LHJIVHDHHDSLEY-UHFFFAOYSA-N 0 0 491.522 3.205 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000062667505 569614135 /nfs/dbraw/zinc/61/41/35/569614135.db2.gz NSULUPIKSWDBJP-QGZVFWFLSA-N 0 0 498.561 3.090 50 5 JGBARN Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1C ZINC000062647239 569614205 /nfs/dbraw/zinc/61/42/05/569614205.db2.gz MUKPIAYFBMJJHU-MRXNPFEDSA-N 0 0 480.974 3.199 50 5 JGBARN Cc1ccc([C@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)cc1 ZINC000064787601 569627983 /nfs/dbraw/zinc/62/79/83/569627983.db2.gz FTMLJDWMEASGLT-HSZRJFAPSA-N 0 0 460.490 3.350 50 5 JGBARN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1 ZINC000034688701 569645582 /nfs/dbraw/zinc/64/55/82/569645582.db2.gz OAGMADWMPRUXJB-UNMCSNQZSA-N 0 0 461.478 3.106 50 5 biogenic JGBARN O=C(C1CC1)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000034700566 569649044 /nfs/dbraw/zinc/64/90/44/569649044.db2.gz BHUHCLDGKPLTTM-UHFFFAOYSA-N 0 0 457.494 3.301 50 5 JGBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(F)cc1 ZINC000034900134 569669902 /nfs/dbraw/zinc/66/99/02/569669902.db2.gz WQVIDTPQDBQVPJ-WWPVKYPJSA-N 0 0 496.539 3.444 50 5 JGBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1)c1ccc(F)cc1 ZINC000034900138 569669946 /nfs/dbraw/zinc/66/99/46/569669946.db2.gz OELIUSXVCOKHDU-WWPVKYPJSA-N 0 0 496.539 3.444 50 5 JGBARN CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286382 569683940 /nfs/dbraw/zinc/68/39/40/569683940.db2.gz UMGHHEDJMJFTGH-QFIPXVFZSA-N 0 0 499.955 3.242 50 5 JGBARN Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1 ZINC000068203670 569691160 /nfs/dbraw/zinc/69/11/60/569691160.db2.gz VMJFTOSOFDEKTM-UHFFFAOYSA-N 0 0 471.542 3.163 50 5 in-man JGBARN O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000035526391 569698869 /nfs/dbraw/zinc/69/88/69/569698869.db2.gz JNVDOGMKVPDZQI-UHFFFAOYSA-N 0 0 488.953 3.346 50 5 JGBARN COc1ccc(CCN2C(=O)CN(C)c3ccc([N+](=O)[O-])cc3[C@H]2C(=O)NC(C)(C)C)cc1 ZINC000085391721 569709920 /nfs/dbraw/zinc/70/99/20/569709920.db2.gz PJXUCFBDYMNPOO-QFIPXVFZSA-N 0 0 454.527 3.080 50 5 JGBARN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035894639 569722983 /nfs/dbraw/zinc/72/29/83/569722983.db2.gz IRCBMAKOUYVFCF-RBBKRZOGSA-N 0 0 458.946 3.268 50 5 JGBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)NC(C)C ZINC000035960616 569736468 /nfs/dbraw/zinc/73/64/68/569736468.db2.gz SMAMWYBLUITYCP-HSZRJFAPSA-N 0 0 497.552 3.348 50 5 JGBARN Cc1c(C(=O)NC2CC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203596 569737588 /nfs/dbraw/zinc/73/75/88/569737588.db2.gz JKECKBSXFYCLJB-UHFFFAOYSA-N 0 0 477.543 3.150 50 5 JGBARN Cc1c(C(N)=O)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096203786 569737709 /nfs/dbraw/zinc/73/77/09/569737709.db2.gz SVYLPTDSNBDJFM-UHFFFAOYSA-N 0 0 491.913 3.074 50 5 JGBARN Cc1c(C(N)=O)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203844 569737722 /nfs/dbraw/zinc/73/77/22/569737722.db2.gz CSRBHJKTUMXAMW-UHFFFAOYSA-N 0 0 487.538 3.284 50 5 JGBARN Cc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 ZINC000100129406 569753410 /nfs/dbraw/zinc/75/34/10/569753410.db2.gz VYTMJNVQMXNQCM-IBGZPJMESA-N 0 0 462.428 3.376 50 5 JGBARN COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000100129398 569753431 /nfs/dbraw/zinc/75/34/31/569753431.db2.gz HGINQJYNCOMGSY-IBGZPJMESA-N 0 0 478.427 3.076 50 5 JGBARN O=C(NCc1ccccc1)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251820 569758510 /nfs/dbraw/zinc/75/85/10/569758510.db2.gz AHIFMOUSRWVRDD-HSZRJFAPSA-N 0 0 450.539 3.228 50 5 JGBARN CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(OC)ccc2n1C ZINC000036289172 569758997 /nfs/dbraw/zinc/75/89/97/569758997.db2.gz LARMLZXEJCAZIJ-UHFFFAOYSA-N 0 0 495.536 3.033 50 5 JGBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3Cc3cccnc3)c(=O)n2c1 ZINC000100707555 569767356 /nfs/dbraw/zinc/76/73/56/569767356.db2.gz PBHBVIZMQCGTBX-UHFFFAOYSA-N 0 0 491.960 3.367 50 5 JGBARN COC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100876517 569773668 /nfs/dbraw/zinc/77/36/68/569773668.db2.gz LWAFZRMTZQYWFR-ZPHPHTNESA-N 0 0 450.270 3.288 50 5 JGBARN CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619359 569778641 /nfs/dbraw/zinc/77/86/41/569778641.db2.gz UTHIBZWJONBBSY-UHFFFAOYSA-N 0 0 452.452 3.498 50 5 JGBARN C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000036640304 569779623 /nfs/dbraw/zinc/77/96/23/569779623.db2.gz VXYJWIPMSGUCRX-ZETCQYMHSA-N 0 0 459.435 3.162 50 5 JGBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1CCCOC(C)C)c2=O ZINC000101042006 569780423 /nfs/dbraw/zinc/78/04/23/569780423.db2.gz XCVXSTUZCKQHCJ-UHFFFAOYSA-N 0 0 466.563 3.085 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccco3)c2=N)cc1 ZINC000101107475 569783154 /nfs/dbraw/zinc/78/31/54/569783154.db2.gz QIFSACCYGWOVOB-UHFFFAOYSA-N 0 0 483.528 3.059 50 5 JGBARN COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCOC(C)C)c2=N)cc1 ZINC000101115392 569783429 /nfs/dbraw/zinc/78/34/29/569783429.db2.gz PDPDALQGGLINNE-UHFFFAOYSA-N 0 0 489.576 3.191 50 5 JGBARN CCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101162415 569785218 /nfs/dbraw/zinc/78/52/18/569785218.db2.gz MHJOQUKPKMXDOL-UHFFFAOYSA-N 0 0 473.352 3.052 50 5 JGBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C(C)C)c2=N)cc1OC ZINC000101171309 569786001 /nfs/dbraw/zinc/78/60/01/569786001.db2.gz KJEOKJACIKMVTE-UHFFFAOYSA-N 0 0 475.549 3.008 50 5 JGBARN CCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101229330 569787657 /nfs/dbraw/zinc/78/76/57/569787657.db2.gz MCYSIPULHAJQSZ-UHFFFAOYSA-N 0 0 487.379 3.442 50 5 JGBARN CC[C@H](C)N(C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCO1)C(=O)c1ccccc1OC ZINC000037609404 569799185 /nfs/dbraw/zinc/79/91/85/569799185.db2.gz FKPMDSVOJDHQNO-PXNSSMCTSA-N 0 0 455.511 3.385 50 5 JGBARN COc1cc2ncn(CCCC(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)c(=O)c2cc1OC ZINC000040024650 569814176 /nfs/dbraw/zinc/81/41/76/569814176.db2.gz SEFKWWYVGWKRPX-UHFFFAOYSA-N 0 0 474.901 3.414 50 5 JGBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 ZINC000040119624 569816634 /nfs/dbraw/zinc/81/66/34/569816634.db2.gz ZNCWXXBXTMYQNL-AWEZNQCLSA-N 0 0 459.528 3.358 50 5 JGBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(Nc3cccc(Cn4cncn4)c3)c([N+](=O)[O-])c2)C1 ZINC000040149346 569819025 /nfs/dbraw/zinc/81/90/25/569819025.db2.gz QWHVHEQBUAACNR-INIZCTEOSA-N 0 0 456.528 3.399 50 5 JGBARN COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102743435 569819447 /nfs/dbraw/zinc/81/94/47/569819447.db2.gz JEHWMNVWMVWDTK-OAQYLSRUSA-N 0 0 486.550 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102746433 569820042 /nfs/dbraw/zinc/82/00/42/569820042.db2.gz RAGJCPPXPLCLIE-RXVVDRJESA-N 0 0 486.550 3.418 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@@H]2C1=O ZINC000103920127 569839288 /nfs/dbraw/zinc/83/92/88/569839288.db2.gz LBLFAHLMBWKSMM-UNMCSNQZSA-N 0 0 487.428 3.294 50 5 JGBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12)c1cccc([N+](=O)[O-])c1 ZINC000104268182 569844395 /nfs/dbraw/zinc/84/43/95/569844395.db2.gz HNURFCJIJZLLPY-BJESRGMDSA-N 0 0 466.453 3.356 50 5 JGBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCc4cccnc4)[C@H]3C2)cc1 ZINC000104915519 569846745 /nfs/dbraw/zinc/84/67/45/569846745.db2.gz NWRCJKSRKQLIST-ILBGXUMGSA-N 0 0 457.534 3.482 50 5 JGBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137836230 569865243 /nfs/dbraw/zinc/86/52/43/569865243.db2.gz HTIGCRRTALNJER-PWRODBHTSA-N 0 0 476.401 3.260 50 5 JGBARN Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000227022337 570039665 /nfs/dbraw/zinc/03/96/65/570039665.db2.gz HMBXWFXTMTZORJ-IPRDPGLQSA-N 0 0 480.908 3.296 50 5 JGBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000227067290 570039852 /nfs/dbraw/zinc/03/98/52/570039852.db2.gz AAXSHIZYBXAEFI-BHDDXSALSA-N 0 0 461.430 3.360 50 5 JGBARN O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000229901453 570041928 /nfs/dbraw/zinc/04/19/28/570041928.db2.gz PKJIPIZXNZKINJ-AVRDEDQJSA-N 0 0 454.870 3.433 50 5 JGBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000230069523 570044375 /nfs/dbraw/zinc/04/43/75/570044375.db2.gz NQCFJWSGJWKHTC-KDSXSNECSA-N 0 0 458.474 3.374 50 5 JGBARN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCCN21 ZINC000245247244 570059255 /nfs/dbraw/zinc/05/92/55/570059255.db2.gz SNEZOXROAPVRQK-XMODTWTHSA-N 0 0 480.908 3.296 50 5 JGBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000245254843 570059750 /nfs/dbraw/zinc/05/97/50/570059750.db2.gz CLGKSYUBPOAEEQ-RABNCREUSA-N 0 0 487.512 3.232 50 5 JGBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@H]23)C1O ZINC000245327743 570065473 /nfs/dbraw/zinc/06/54/73/570065473.db2.gz PVYHLQMIDHACIG-XFWGSAIBSA-N 0 0 469.881 3.092 50 5 JGBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000245343762 570067447 /nfs/dbraw/zinc/06/74/47/570067447.db2.gz YYBKMYOSBZRISX-NLPMXTIOSA-N 0 0 476.533 3.306 50 5 JGBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000248092786 570073886 /nfs/dbraw/zinc/07/38/86/570073886.db2.gz HILNBSFOFBPYJF-LUCIHVKJSA-N 0 0 480.908 3.296 50 5 JGBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248339903 570078054 /nfs/dbraw/zinc/07/80/54/570078054.db2.gz UFBXMWZFKFEGKW-OETAKHSWSA-N 0 0 480.908 3.296 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1/C=C\c1ccccc1 ZINC000252629733 570089196 /nfs/dbraw/zinc/08/91/96/570089196.db2.gz UMMSOLPPKNWVPA-XXHPEVCESA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000252631983 570089383 /nfs/dbraw/zinc/08/93/83/570089383.db2.gz VNQDIOAVTDNXCZ-QFBIIJIBSA-N 0 0 475.526 3.372 50 5 JGBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000252669294 570091587 /nfs/dbraw/zinc/09/15/87/570091587.db2.gz HBOWQSKLFMOLNC-OAQYLSRUSA-N 0 0 463.515 3.015 50 5 JGBARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccc(C)c1 ZINC000252672459 570092896 /nfs/dbraw/zinc/09/28/96/570092896.db2.gz QDDHQCYARHHJGO-UHFFFAOYSA-N 0 0 488.544 3.302 50 5 JGBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@H]34)C2O)cc1 ZINC000253486981 570099708 /nfs/dbraw/zinc/09/97/08/570099708.db2.gz BWRDWAGCVSNESM-WZYRSQIMSA-N 0 0 488.500 3.371 50 5 JGBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)cc1 ZINC000253486980 570099722 /nfs/dbraw/zinc/09/97/22/570099722.db2.gz BWRDWAGCVSNESM-MLCQCVOFSA-N 0 0 488.500 3.371 50 5 JGBARN