smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccc(Br)c3cccnc23)c1 ZINC000001050268 551599705 /nfs/dbraw/zinc/59/97/05/551599705.db2.gz KMOFDUDUIHLIJT-UHFFFAOYSA-N 0 1 527.356 4.959 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002378237 552107162 /nfs/dbraw/zinc/10/71/62/552107162.db2.gz TUWUSSJXODWDSL-PVTPYKNESA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002378237 552107161 /nfs/dbraw/zinc/10/71/61/552107161.db2.gz TUWUSSJXODWDSL-PVTPYKNESA-N 0 1 521.529 4.976 50 5 KJBAMN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 ZINC000002430604 552117658 /nfs/dbraw/zinc/11/76/58/552117658.db2.gz HDQFFEWVVXIMCS-RZNYTTDSSA-N 0 1 542.979 4.571 50 5 KJBAMN CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccc(OCC)cc2)C1 ZINC000002860798 552203850 /nfs/dbraw/zinc/20/38/50/552203850.db2.gz PZLZLQYDAOZDCW-UHFFFAOYSA-N 0 1 528.543 4.667 50 5 KJBAMN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003269444 552331281 /nfs/dbraw/zinc/33/12/81/552331281.db2.gz YCKIJYZSRKRGJS-UHFFFAOYSA-N 0 1 553.774 4.851 50 5 KJBAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000003332909 552360067 /nfs/dbraw/zinc/36/00/67/552360067.db2.gz MRCQLOWQTUKKRD-ZDUSSCGKSA-N 0 1 568.391 4.895 50 5 KJBAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000003332911 552360095 /nfs/dbraw/zinc/36/00/95/552360095.db2.gz MRCQLOWQTUKKRD-CYBMUJFWSA-N 0 1 568.391 4.895 50 5 KJBAMN Cc1ccc(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4ccc(C)cc4)cc2[N+](=O)[O-])C3=O)cc1 ZINC000005344907 552497673 /nfs/dbraw/zinc/49/76/73/552497673.db2.gz HONYXPWWLPJXPJ-UHFFFAOYSA-N 0 1 608.610 4.933 50 5 KJBAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)ccc2OC)cc1Br ZINC000005940567 552513324 /nfs/dbraw/zinc/51/33/24/552513324.db2.gz LWKJVOYISWJHIF-UHFFFAOYSA-N 0 1 580.413 4.826 50 5 KJBAMN Cc1ccccc1NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)Nc3ccccc3C)cc1[N+](=O)[O-])C2=O ZINC000006088951 552531009 /nfs/dbraw/zinc/53/10/09/552531009.db2.gz CODORGQZHHIEFR-UHFFFAOYSA-N 0 1 608.610 4.933 50 5 KJBAMN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3[nH]2)cc1 ZINC000006460142 552590275 /nfs/dbraw/zinc/59/02/75/552590275.db2.gz AUDKWNJHGXPRTH-UHFFFAOYSA-N 0 1 574.465 4.648 50 5 KJBAMN O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008399019 553000362 /nfs/dbraw/zinc/00/03/62/553000362.db2.gz VCJCQOPYOAJLKY-UHFFFAOYSA-N 0 1 524.621 4.758 50 5 KJBAMN CC(=O)c1cccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2[N+](=O)[O-])c1 ZINC000008443388 553046378 /nfs/dbraw/zinc/04/63/78/553046378.db2.gz UUCLZDUHOSSZFR-UHFFFAOYSA-N 0 1 605.589 4.909 50 5 KJBAMN O=C(Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1)c1ccccc1 ZINC000008445029 553052849 /nfs/dbraw/zinc/05/28/49/553052849.db2.gz BTMMQLSAGODYAH-MDZDMXLPSA-N 0 1 501.524 4.608 50 5 KJBAMN Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1 ZINC000008684409 553113429 /nfs/dbraw/zinc/11/34/29/553113429.db2.gz CMXSKKNGQCLKBA-SFHVURJKSA-N 0 1 511.556 4.505 50 5 aggregator KJBAMN Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1 ZINC000008684764 553113711 /nfs/dbraw/zinc/11/37/11/553113711.db2.gz CMXSKKNGQCLKBA-GOSISDBHSA-N 0 1 511.556 4.505 50 5 aggregator KJBAMN Cc1ccc2[nH]c3c(cc(NCCCN4CCC5(CC4)OCCO5)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008744498 553134194 /nfs/dbraw/zinc/13/41/94/553134194.db2.gz MISSNEWXCNJYFM-UHFFFAOYSA-N 0 1 525.605 4.890 50 5 KJBAMN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CCC4(CC3)OCCO4)c12 ZINC000009016117 553200793 /nfs/dbraw/zinc/20/07/93/553200793.db2.gz NQVRFGMWLHFLND-UHFFFAOYSA-N 0 1 511.578 4.582 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108862 553209663 /nfs/dbraw/zinc/20/96/63/553209663.db2.gz TUWUSSJXODWDSL-DURBRWELSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108862 553209661 /nfs/dbraw/zinc/20/96/61/553209661.db2.gz TUWUSSJXODWDSL-DURBRWELSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009319177 553241376 /nfs/dbraw/zinc/24/13/76/553241376.db2.gz YRHBIPLZZXSQFR-PVTPYKNESA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009319177 553241375 /nfs/dbraw/zinc/24/13/75/553241375.db2.gz YRHBIPLZZXSQFR-PVTPYKNESA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000009319182 553241334 /nfs/dbraw/zinc/24/13/34/553241334.db2.gz YRHBIPLZZXSQFR-DURBRWELSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000009319182 553241332 /nfs/dbraw/zinc/24/13/32/553241332.db2.gz YRHBIPLZZXSQFR-DURBRWELSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3c4ccccc4C=NN32)cc1 ZINC000009359849 553248207 /nfs/dbraw/zinc/24/82/07/553248207.db2.gz QKOKFEDFPJKHSQ-LWSSLDFYSA-N 0 1 506.356 4.843 50 5 KJBAMN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 ZINC000009360204 553248479 /nfs/dbraw/zinc/24/84/79/553248479.db2.gz HXLIQMCRPKSYOP-LSMVNSQTSA-N 0 1 507.546 4.856 50 5 KJBAMN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N21 ZINC000009360208 553248333 /nfs/dbraw/zinc/24/83/33/553248333.db2.gz HXLIQMCRPKSYOP-NSBPXKJOSA-N 0 1 507.546 4.856 50 5 KJBAMN COc1ccc(C(=O)[C@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3c4ccccc4C=NN32)cc1 ZINC000009428732 553260825 /nfs/dbraw/zinc/26/08/25/553260825.db2.gz QKOKFEDFPJKHSQ-MOUTVQLLSA-N 0 1 506.356 4.843 50 5 KJBAMN COc1ccc(C(=O)[C@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN23)cc1 ZINC000009428733 553260779 /nfs/dbraw/zinc/26/07/79/553260779.db2.gz QKOKFEDFPJKHSQ-UEQSERJNSA-N 0 1 506.356 4.843 50 5 KJBAMN COC(=O)c1cnc(Sc2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000012370029 553360173 /nfs/dbraw/zinc/36/01/73/553360173.db2.gz WHJHWUXSBUASFO-UHFFFAOYSA-N 0 1 513.475 4.747 50 5 KJBAMN CCN(CC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)Nc1ccccc1OC ZINC000012531922 553386640 /nfs/dbraw/zinc/38/66/40/553386640.db2.gz BOCIHNVPZYFULH-UHFFFAOYSA-N 0 1 504.590 4.564 50 5 KJBAMN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])o1 ZINC000012614229 553402544 /nfs/dbraw/zinc/40/25/44/553402544.db2.gz QINNZZFNGQDCAF-UHFFFAOYSA-N 0 1 500.714 4.657 50 5 KJBAMN O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000014360567 553514138 /nfs/dbraw/zinc/51/41/38/553514138.db2.gz SXBJBORLLZCMIW-UHFFFAOYSA-N 0 1 508.339 4.914 50 5 KJBAMN CN1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000015946941 553544824 /nfs/dbraw/zinc/54/48/24/553544824.db2.gz ZKFCVUCBZHMYNA-SFHVURJKSA-N 0 1 527.691 4.636 50 5 KJBAMN CN1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000015946943 553544808 /nfs/dbraw/zinc/54/48/08/553544808.db2.gz ZKFCVUCBZHMYNA-GOSISDBHSA-N 0 1 527.691 4.636 50 5 KJBAMN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3c4ccccc4C=NN32)cc1 ZINC000016038739 553552717 /nfs/dbraw/zinc/55/27/17/553552717.db2.gz QKOKFEDFPJKHSQ-YCAMKHIRSA-N 0 1 506.356 4.843 50 5 KJBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 ZINC000016383144 553561728 /nfs/dbraw/zinc/56/17/28/553561728.db2.gz AKHZWFUPGZISNK-UHFFFAOYSA-N 0 1 502.357 4.503 50 5 KJBAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000016687777 553572700 /nfs/dbraw/zinc/57/27/00/553572700.db2.gz FIURJQXHUINJHT-UHFFFAOYSA-N 0 1 502.571 4.654 50 5 KJBAMN CCOC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(Cl)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020135901 553593514 /nfs/dbraw/zinc/59/35/14/553593514.db2.gz IRPRALMOFXSDOD-HXUWFJFHSA-N 0 1 513.963 4.667 50 5 KJBAMN CCOC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(Cl)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020135904 553593510 /nfs/dbraw/zinc/59/35/10/553593510.db2.gz IRPRALMOFXSDOD-FQEVSTJZSA-N 0 1 513.963 4.667 50 5 KJBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)c1 ZINC000020457200 553653756 /nfs/dbraw/zinc/65/37/56/553653756.db2.gz XLKNAILLIXHOGA-UHFFFAOYSA-N 0 1 506.165 4.710 50 5 KJBAMN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br ZINC000020508262 553668079 /nfs/dbraw/zinc/66/80/79/553668079.db2.gz XOCKBIRBRXQEDB-UHFFFAOYSA-N 0 1 506.165 4.710 50 5 KJBAMN CC1=NC(=O)N[C@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1C(=O)OCc1ccccc1 ZINC000026964981 553822647 /nfs/dbraw/zinc/82/26/47/553822647.db2.gz DKDAQRGADQYUNT-AREMUKBSSA-N 0 1 509.522 4.819 50 5 KJBAMN CC1=NC(=O)N[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1C(=O)OCc1ccccc1 ZINC000026964991 553822582 /nfs/dbraw/zinc/82/25/82/553822582.db2.gz DKDAQRGADQYUNT-SANMLTNESA-N 0 1 509.522 4.819 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522937 553829650 /nfs/dbraw/zinc/82/96/50/553829650.db2.gz ZHZXYKCEDVTXMN-DHIUTWEWSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522939 553829662 /nfs/dbraw/zinc/82/96/62/553829662.db2.gz ZHZXYKCEDVTXMN-XZOQPEGZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522941 553829719 /nfs/dbraw/zinc/82/97/19/553829719.db2.gz ZHZXYKCEDVTXMN-PKTZIBPZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522943 553829753 /nfs/dbraw/zinc/82/97/53/553829753.db2.gz ZHZXYKCEDVTXMN-GOTSBHOMSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027522958 553829644 /nfs/dbraw/zinc/82/96/44/553829644.db2.gz HHWCJYWATMIFLP-DHIUTWEWSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027522960 553829594 /nfs/dbraw/zinc/82/95/94/553829594.db2.gz HHWCJYWATMIFLP-XZOQPEGZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027522962 553829686 /nfs/dbraw/zinc/82/96/86/553829686.db2.gz HHWCJYWATMIFLP-PKTZIBPZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027522964 553829672 /nfs/dbraw/zinc/82/96/72/553829672.db2.gz HHWCJYWATMIFLP-GOTSBHOMSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522982 553829611 /nfs/dbraw/zinc/82/96/11/553829611.db2.gz VSPXEBKOIGHXJY-DHIUTWEWSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522983 553829681 /nfs/dbraw/zinc/82/96/81/553829681.db2.gz VSPXEBKOIGHXJY-XZOQPEGZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522985 553829734 /nfs/dbraw/zinc/82/97/34/553829734.db2.gz VSPXEBKOIGHXJY-PKTZIBPZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000027522987 553829633 /nfs/dbraw/zinc/82/96/33/553829633.db2.gz VSPXEBKOIGHXJY-GOTSBHOMSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027522997 553829746 /nfs/dbraw/zinc/82/97/46/553829746.db2.gz OTSFOMHNXPFRRQ-DHIUTWEWSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027522999 553829628 /nfs/dbraw/zinc/82/96/28/553829628.db2.gz OTSFOMHNXPFRRQ-XZOQPEGZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027523001 553829667 /nfs/dbraw/zinc/82/96/67/553829667.db2.gz OTSFOMHNXPFRRQ-PKTZIBPZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000027523003 553829726 /nfs/dbraw/zinc/82/97/26/553829726.db2.gz OTSFOMHNXPFRRQ-GOTSBHOMSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc1 ZINC000027523011 553829715 /nfs/dbraw/zinc/82/97/15/553829715.db2.gz QFJOIGZQZWFQPU-DHIUTWEWSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc1 ZINC000027523012 553829616 /nfs/dbraw/zinc/82/96/16/553829616.db2.gz QFJOIGZQZWFQPU-XZOQPEGZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc1 ZINC000027523013 553829639 /nfs/dbraw/zinc/82/96/39/553829639.db2.gz QFJOIGZQZWFQPU-PKTZIBPZSA-N 0 1 505.914 4.708 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cccc(Cl)c2C)cc1 ZINC000027523015 553829895 /nfs/dbraw/zinc/82/98/95/553829895.db2.gz QFJOIGZQZWFQPU-GOTSBHOMSA-N 0 1 505.914 4.708 50 5 KJBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc(F)cc2)N1c1cc(Cl)cc(Cl)c1 ZINC000027527609 553830646 /nfs/dbraw/zinc/83/06/46/553830646.db2.gz OISVQQDUDCRVGV-WOJBJXKFSA-N 0 1 500.269 4.793 50 5 KJBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc(F)cc2)N1c1cc(Cl)cc(Cl)c1 ZINC000027527610 553830702 /nfs/dbraw/zinc/83/07/02/553830702.db2.gz OISVQQDUDCRVGV-VQTJNVASSA-N 0 1 500.269 4.793 50 5 KJBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc(F)cc2)N1c1cc(Cl)cc(Cl)c1 ZINC000027527611 553830554 /nfs/dbraw/zinc/83/05/54/553830554.db2.gz OISVQQDUDCRVGV-UXHICEINSA-N 0 1 500.269 4.793 50 5 KJBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc(F)cc2)N1c1cc(Cl)cc(Cl)c1 ZINC000027527612 553830548 /nfs/dbraw/zinc/83/05/48/553830548.db2.gz OISVQQDUDCRVGV-PMACEKPBSA-N 0 1 500.269 4.793 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000029747469 553847523 /nfs/dbraw/zinc/84/75/23/553847523.db2.gz PLCAAMWDLWTPAQ-FGZHOGPDSA-N 0 1 536.338 4.509 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000029747470 553847567 /nfs/dbraw/zinc/84/75/67/553847567.db2.gz PLCAAMWDLWTPAQ-FCHUYYIVSA-N 0 1 536.338 4.509 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000029747472 553847534 /nfs/dbraw/zinc/84/75/34/553847534.db2.gz PLCAAMWDLWTPAQ-YADHBBJMSA-N 0 1 536.338 4.509 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000029747473 553847636 /nfs/dbraw/zinc/84/76/36/553847636.db2.gz PLCAAMWDLWTPAQ-VXKWHMMOSA-N 0 1 536.338 4.509 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000029747490 553847890 /nfs/dbraw/zinc/84/78/90/553847890.db2.gz GSQVINZQRTVBEK-FGZHOGPDSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000029747491 553847987 /nfs/dbraw/zinc/84/79/87/553847987.db2.gz GSQVINZQRTVBEK-FCHUYYIVSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000029747492 553848064 /nfs/dbraw/zinc/84/80/64/553848064.db2.gz GSQVINZQRTVBEK-YADHBBJMSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000029747493 553847899 /nfs/dbraw/zinc/84/78/99/553847899.db2.gz GSQVINZQRTVBEK-VXKWHMMOSA-N 0 1 572.357 4.680 50 5 KJBAMN CCOc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)cc([N+](=O)[O-])c1O ZINC000033353591 553925899 /nfs/dbraw/zinc/92/58/99/553925899.db2.gz RHUKEPQVJYTAKJ-GOSISDBHSA-N 0 1 520.365 4.929 50 5 KJBAMN CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)cc([N+](=O)[O-])c1O ZINC000033353593 553926152 /nfs/dbraw/zinc/92/61/52/553926152.db2.gz RHUKEPQVJYTAKJ-SFHVURJKSA-N 0 1 520.365 4.929 50 5 KJBAMN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N1CCN(Cc2ccccc2)CC1 ZINC000033354959 553932627 /nfs/dbraw/zinc/93/26/27/553932627.db2.gz UHLRSCJVZPJEMO-UHFFFAOYSA-N 0 1 571.703 4.581 50 5 KJBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033354982 553932649 /nfs/dbraw/zinc/93/26/49/553932649.db2.gz XITGCIPGHFKDAW-YLDXXEFESA-N 0 1 641.725 4.770 50 5 KJBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033354983 553932708 /nfs/dbraw/zinc/93/27/08/553932708.db2.gz XITGCIPGHFKDAW-OQAJDHLXSA-N 0 1 641.725 4.770 50 5 KJBAMN CCOC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(Br)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033357671 553950067 /nfs/dbraw/zinc/95/00/67/553950067.db2.gz ORWXLAWKDAYMMM-HXUWFJFHSA-N 0 1 558.414 4.776 50 5 KJBAMN CCOC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(Br)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033357672 553950075 /nfs/dbraw/zinc/95/00/75/553950075.db2.gz ORWXLAWKDAYMMM-FQEVSTJZSA-N 0 1 558.414 4.776 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1F ZINC000033358494 553956125 /nfs/dbraw/zinc/95/61/25/553956125.db2.gz BTUZDFJLOMUSDJ-LEWJYISDSA-N 0 1 524.302 4.558 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1F ZINC000033358495 553956191 /nfs/dbraw/zinc/95/61/91/553956191.db2.gz BTUZDFJLOMUSDJ-NHCUHLMSSA-N 0 1 524.302 4.558 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1F ZINC000033358496 553956359 /nfs/dbraw/zinc/95/63/59/553956359.db2.gz BTUZDFJLOMUSDJ-SFTDATJTSA-N 0 1 524.302 4.558 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1F ZINC000033358497 553956276 /nfs/dbraw/zinc/95/62/76/553956276.db2.gz BTUZDFJLOMUSDJ-RTWAWAEBSA-N 0 1 524.302 4.558 50 5 KJBAMN O=C(Nc1ccc(S(=O)(=O)Nc2nccc(/C=C\c3cccc([N+](=O)[O-])c3)n2)cc1)c1ccccc1 ZINC000033413734 553959261 /nfs/dbraw/zinc/95/92/61/553959261.db2.gz BTMMQLSAGODYAH-KTKRTIGZSA-N 0 1 501.524 4.608 50 5 KJBAMN CCN1CCN(c2c(CN(CC(C)C)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2ccccc2)CC1 ZINC000034814887 554011890 /nfs/dbraw/zinc/01/18/90/554011890.db2.gz RNEKJDJKYQBTMW-UHFFFAOYSA-N 0 1 504.635 4.529 50 5 KJBAMN CCN1CCN(c2c(CN(CC(C)C)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831325 554016876 /nfs/dbraw/zinc/01/68/76/554016876.db2.gz DELSZTWEFSQRBE-UHFFFAOYSA-N 0 1 522.625 4.668 50 5 KJBAMN CCN1CCN(c2c(CN(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831369 554017004 /nfs/dbraw/zinc/01/70/04/554017004.db2.gz HTXIZIXQALBKDG-UHFFFAOYSA-N 0 1 523.613 4.812 50 5 KJBAMN CC[C@@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034832086 554017720 /nfs/dbraw/zinc/01/77/20/554017720.db2.gz FGINDUAHZSYLOK-HXUWFJFHSA-N 0 1 522.625 4.811 50 5 KJBAMN CC[C@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034832089 554017697 /nfs/dbraw/zinc/01/76/97/554017697.db2.gz FGINDUAHZSYLOK-FQEVSTJZSA-N 0 1 522.625 4.811 50 5 KJBAMN CCN1CCN(c2c(CN(CCC(C)C)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2ccccc2)CC1 ZINC000034832152 554017999 /nfs/dbraw/zinc/01/79/99/554017999.db2.gz NUMGVMSPDBIUIL-UHFFFAOYSA-N 0 1 518.662 4.919 50 5 KJBAMN Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834623 554018782 /nfs/dbraw/zinc/01/87/82/554018782.db2.gz WFYBJVLZNYFLAT-UHFFFAOYSA-N 0 1 504.635 4.529 50 5 KJBAMN CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834940 554019279 /nfs/dbraw/zinc/01/92/79/554019279.db2.gz KEVGTAADHZBNLT-OAQYLSRUSA-N 0 1 504.635 4.672 50 5 KJBAMN CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834943 554019186 /nfs/dbraw/zinc/01/91/86/554019186.db2.gz KEVGTAADHZBNLT-NRFANRHFSA-N 0 1 504.635 4.672 50 5 KJBAMN Cc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C ZINC000034835684 554020071 /nfs/dbraw/zinc/02/00/71/554020071.db2.gz BEPHYCXYFBOVDU-UHFFFAOYSA-N 0 1 522.625 4.809 50 5 KJBAMN Cc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000034835687 554019942 /nfs/dbraw/zinc/01/99/42/554019942.db2.gz DPXVOFALBDZYSH-UHFFFAOYSA-N 0 1 522.625 4.809 50 5 KJBAMN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CCN1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035774513 554073837 /nfs/dbraw/zinc/07/38/37/554073837.db2.gz IWVBYIVECMWCPG-UHFFFAOYSA-N 0 1 520.655 4.732 50 5 KJBAMN C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12)c1ccccc1 ZINC000035870343 554085367 /nfs/dbraw/zinc/08/53/67/554085367.db2.gz JVYKJDJPCXURAV-DNKZPPIMSA-N 0 1 505.018 4.989 50 5 KJBAMN C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12)c1ccccc1 ZINC000035870345 554085385 /nfs/dbraw/zinc/08/53/85/554085385.db2.gz JVYKJDJPCXURAV-YDOVEJIGSA-N 0 1 505.018 4.989 50 5 KJBAMN O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870977 554085500 /nfs/dbraw/zinc/08/55/00/554085500.db2.gz VHQUWTYIVJNEKO-AOYPEHQESA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870978 554085916 /nfs/dbraw/zinc/08/59/16/554085916.db2.gz VHQUWTYIVJNEKO-AZGAKELHSA-N 0 1 508.981 4.567 50 5 KJBAMN COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(Cl)cc4)C[C@H]23)c1 ZINC000035870981 554085973 /nfs/dbraw/zinc/08/59/73/554085973.db2.gz TXIGGNIYIVMSMX-AOYPEHQESA-N 0 1 506.990 4.759 50 5 KJBAMN COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(Cl)cc4)C[C@H]23)c1 ZINC000035870983 554085761 /nfs/dbraw/zinc/08/57/61/554085761.db2.gz TXIGGNIYIVMSMX-AZGAKELHSA-N 0 1 506.990 4.759 50 5 KJBAMN O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870985 554085836 /nfs/dbraw/zinc/08/58/36/554085836.db2.gz PVOMUBHKJWMUAP-ZEQKJWHPSA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1ccccc1F)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870986 554085814 /nfs/dbraw/zinc/08/58/14/554085814.db2.gz PVOMUBHKJWMUAP-JYFHCDHNSA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894722 554091736 /nfs/dbraw/zinc/09/17/36/554091736.db2.gz KVGZWPBYWGXOTB-AOYPEHQESA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894724 554091758 /nfs/dbraw/zinc/09/17/58/554091758.db2.gz KVGZWPBYWGXOTB-AZGAKELHSA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894728 554091818 /nfs/dbraw/zinc/09/18/18/554091818.db2.gz CBKKBYYAIZAZNW-ILBGXUMGSA-N 0 1 511.047 4.532 50 5 KJBAMN O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894731 554091742 /nfs/dbraw/zinc/09/17/42/554091742.db2.gz CBKKBYYAIZAZNW-UKILVPOCSA-N 0 1 511.047 4.532 50 5 KJBAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000036340244 554219965 /nfs/dbraw/zinc/21/99/65/554219965.db2.gz HVCGERMMLFKUOU-MUUNZHRXSA-N 0 1 523.637 4.677 50 5 KJBAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)Cc3ccccc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000036340245 554219896 /nfs/dbraw/zinc/21/98/96/554219896.db2.gz HVCGERMMLFKUOU-NDEPHWFRSA-N 0 1 523.637 4.677 50 5 KJBAMN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 ZINC000055552707 554351045 /nfs/dbraw/zinc/35/10/45/554351045.db2.gz PMDXLGCDVOUFFO-UHFFFAOYSA-N 0 1 520.033 4.533 50 5 KJBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000057222671 554352775 /nfs/dbraw/zinc/35/27/75/554352775.db2.gz AWMOWQDCFPUXNR-UHFFFAOYSA-N 0 1 508.962 4.609 50 5 KJBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000057222673 554352725 /nfs/dbraw/zinc/35/27/25/554352725.db2.gz JRWYJRLFSCGEDM-UHFFFAOYSA-N 0 1 508.962 4.609 50 5 KJBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000057222678 554352794 /nfs/dbraw/zinc/35/27/94/554352794.db2.gz ZHMBMSUDJUCCKC-UHFFFAOYSA-N 0 1 508.962 4.609 50 5 KJBAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000057222899 554353062 /nfs/dbraw/zinc/35/30/62/554353062.db2.gz XCUNCUAXFIENCL-UHFFFAOYSA-N 0 1 522.989 4.999 50 5 KJBAMN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 ZINC000057233539 554353271 /nfs/dbraw/zinc/35/32/71/554353271.db2.gz BLYFLNXDRQEURG-UHFFFAOYSA-N 0 1 520.033 4.533 50 5 KJBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1Br ZINC000059503732 554399895 /nfs/dbraw/zinc/39/98/95/554399895.db2.gz AVWMRWBONNHGJT-RTWAWAEBSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1Br ZINC000059503733 554399819 /nfs/dbraw/zinc/39/98/19/554399819.db2.gz AVWMRWBONNHGJT-SFTDATJTSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1Br ZINC000059503734 554399849 /nfs/dbraw/zinc/39/98/49/554399849.db2.gz AVWMRWBONNHGJT-NHCUHLMSSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1Br ZINC000059503735 554399881 /nfs/dbraw/zinc/39/98/81/554399881.db2.gz AVWMRWBONNHGJT-LEWJYISDSA-N 0 1 601.207 4.881 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000059513607 554400726 /nfs/dbraw/zinc/40/07/26/554400726.db2.gz XQGVZTABMCJFDE-PKTZIBPZSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000059513608 554400705 /nfs/dbraw/zinc/40/07/05/554400705.db2.gz XQGVZTABMCJFDE-GOTSBHOMSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000059513609 554400821 /nfs/dbraw/zinc/40/08/21/554400821.db2.gz XQGVZTABMCJFDE-DHIUTWEWSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000059513610 554400711 /nfs/dbraw/zinc/40/07/11/554400711.db2.gz XQGVZTABMCJFDE-XZOQPEGZSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000059523127 554404390 /nfs/dbraw/zinc/40/43/90/554404390.db2.gz LZZUPPFTNIAZTH-YADHBBJMSA-N 0 1 536.338 4.509 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000059523131 554404289 /nfs/dbraw/zinc/40/42/89/554404289.db2.gz LZZUPPFTNIAZTH-VXKWHMMOSA-N 0 1 536.338 4.509 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000059523134 554404325 /nfs/dbraw/zinc/40/43/25/554404325.db2.gz LZZUPPFTNIAZTH-FGZHOGPDSA-N 0 1 536.338 4.509 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000059523137 554404336 /nfs/dbraw/zinc/40/43/36/554404336.db2.gz LZZUPPFTNIAZTH-FCHUYYIVSA-N 0 1 536.338 4.509 50 5 KJBAMN COc1cc2ccnc(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2cc1OC ZINC000059620428 554413953 /nfs/dbraw/zinc/41/39/53/554413953.db2.gz TXYJPTIAKVIFME-UHFFFAOYSA-N 0 1 539.566 4.569 50 5 biogenic KJBAMN Cc1cc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000096817183 553757455 /nfs/dbraw/zinc/75/74/55/553757455.db2.gz AONVOZHHRCILMU-UHFFFAOYSA-N 0 1 518.617 4.995 50 5 KJBAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)c1 ZINC000097945614 553773374 /nfs/dbraw/zinc/77/33/74/553773374.db2.gz BGBPHZQLVDBRGM-UHFFFAOYSA-N 0 1 532.597 4.745 50 5 KJBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000097954747 553825414 /nfs/dbraw/zinc/82/54/14/553825414.db2.gz KGBLZUFTTAWBDC-VJGNERBWSA-N 0 1 535.512 4.865 50 5 KJBAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000097954854 553825971 /nfs/dbraw/zinc/82/59/71/553825971.db2.gz KTGJPNGCODAZTE-ZRBLBEILSA-N 0 1 538.354 4.725 50 5 KJBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000097957091 553844582 /nfs/dbraw/zinc/84/45/82/553844582.db2.gz VCHKYHFCQMGSFN-WNCULLNHSA-N 0 1 531.956 4.609 50 5 KJBAMN CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000097982726 554005146 /nfs/dbraw/zinc/00/51/46/554005146.db2.gz PYZFXUHYZPZQEO-UHFFFAOYSA-N 0 1 520.361 4.809 50 5 KJBAMN COc1cc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c(OC)cc1Cl ZINC000098003576 554055103 /nfs/dbraw/zinc/05/51/03/554055103.db2.gz BLBGABVDTSHJGQ-UHFFFAOYSA-N 0 1 526.354 4.972 50 5 KJBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000098009051 554069088 /nfs/dbraw/zinc/06/90/88/554069088.db2.gz NLRCUMVFDSAJSZ-RLDDGWBFSA-N 0 1 530.968 4.826 50 5 KJBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000098009052 554069129 /nfs/dbraw/zinc/06/91/29/554069129.db2.gz NLRCUMVFDSAJSZ-VATSPWTOSA-N 0 1 530.968 4.826 50 5 KJBAMN CCOc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2cc(Br)ccc2OC)cc1 ZINC000098049877 554169775 /nfs/dbraw/zinc/16/97/75/554169775.db2.gz SPSOYSCWEZPFED-PKTZIBPZSA-N 0 1 566.364 4.517 50 5 KJBAMN CCOc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cc(Br)ccc2OC)cc1 ZINC000098049878 554169737 /nfs/dbraw/zinc/16/97/37/554169737.db2.gz SPSOYSCWEZPFED-GOTSBHOMSA-N 0 1 566.364 4.517 50 5 KJBAMN CCOc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2cc(Br)ccc2OC)cc1 ZINC000098049879 554169846 /nfs/dbraw/zinc/16/98/46/554169846.db2.gz SPSOYSCWEZPFED-DHIUTWEWSA-N 0 1 566.364 4.517 50 5 KJBAMN CCOc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cc(Br)ccc2OC)cc1 ZINC000098049880 554169764 /nfs/dbraw/zinc/16/97/64/554169764.db2.gz SPSOYSCWEZPFED-XZOQPEGZSA-N 0 1 566.364 4.517 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049901 554170190 /nfs/dbraw/zinc/17/01/90/554170190.db2.gz MFHRMZAZHXMSID-RTWAWAEBSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049902 554170205 /nfs/dbraw/zinc/17/02/05/554170205.db2.gz MFHRMZAZHXMSID-SFTDATJTSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049903 554170163 /nfs/dbraw/zinc/17/01/63/554170163.db2.gz MFHRMZAZHXMSID-NHCUHLMSSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049904 554170137 /nfs/dbraw/zinc/17/01/37/554170137.db2.gz MFHRMZAZHXMSID-LEWJYISDSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049905 554170241 /nfs/dbraw/zinc/17/02/41/554170241.db2.gz JHZCFSZQMFQXBG-RTWAWAEBSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049906 554170195 /nfs/dbraw/zinc/17/01/95/554170195.db2.gz JHZCFSZQMFQXBG-SFTDATJTSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049907 554170233 /nfs/dbraw/zinc/17/02/33/554170233.db2.gz JHZCFSZQMFQXBG-NHCUHLMSSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000098049908 554170221 /nfs/dbraw/zinc/17/02/21/554170221.db2.gz JHZCFSZQMFQXBG-LEWJYISDSA-N 0 1 556.756 4.772 50 5 KJBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2cc(Br)ccc2OC)cc1Cl ZINC000098049995 554170989 /nfs/dbraw/zinc/17/09/89/554170989.db2.gz JKQNANBCXJFCAG-YADHBBJMSA-N 0 1 586.782 4.781 50 5 KJBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cc(Br)ccc2OC)cc1Cl ZINC000098049996 554171033 /nfs/dbraw/zinc/17/10/33/554171033.db2.gz JKQNANBCXJFCAG-VXKWHMMOSA-N 0 1 586.782 4.781 50 5 KJBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2cc(Br)ccc2OC)cc1Cl ZINC000098049997 554171025 /nfs/dbraw/zinc/17/10/25/554171025.db2.gz JKQNANBCXJFCAG-FGZHOGPDSA-N 0 1 586.782 4.781 50 5 KJBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cc(Br)ccc2OC)cc1Cl ZINC000098049998 554171041 /nfs/dbraw/zinc/17/10/41/554171041.db2.gz JKQNANBCXJFCAG-FCHUYYIVSA-N 0 1 586.782 4.781 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)c(F)c1 ZINC000098050043 554171435 /nfs/dbraw/zinc/17/14/35/554171435.db2.gz VDKYWTBMFYVRGF-YADHBBJMSA-N 0 1 554.328 4.566 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)c(F)c1 ZINC000098050044 554171349 /nfs/dbraw/zinc/17/13/49/554171349.db2.gz VDKYWTBMFYVRGF-VXKWHMMOSA-N 0 1 554.328 4.566 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)c(F)c1 ZINC000098050045 554171388 /nfs/dbraw/zinc/17/13/88/554171388.db2.gz VDKYWTBMFYVRGF-FGZHOGPDSA-N 0 1 554.328 4.566 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)c(F)c1 ZINC000098050046 554171306 /nfs/dbraw/zinc/17/13/06/554171306.db2.gz VDKYWTBMFYVRGF-FCHUYYIVSA-N 0 1 554.328 4.566 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)cc1 ZINC000098050051 554171343 /nfs/dbraw/zinc/17/13/43/554171343.db2.gz GSCJCBLWHDZCBC-RTWAWAEBSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)cc1 ZINC000098050052 554171369 /nfs/dbraw/zinc/17/13/69/554171369.db2.gz GSCJCBLWHDZCBC-SFTDATJTSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)cc1 ZINC000098050053 554171367 /nfs/dbraw/zinc/17/13/67/554171367.db2.gz GSCJCBLWHDZCBC-NHCUHLMSSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)cc1 ZINC000098050054 554171831 /nfs/dbraw/zinc/17/18/31/554171831.db2.gz GSCJCBLWHDZCBC-LEWJYISDSA-N 0 1 601.207 4.881 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000098050059 554171761 /nfs/dbraw/zinc/17/17/61/554171761.db2.gz BGEYCBJLOIFWSC-YADHBBJMSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000098050060 554171817 /nfs/dbraw/zinc/17/18/17/554171817.db2.gz BGEYCBJLOIFWSC-VXKWHMMOSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000098050061 554171709 /nfs/dbraw/zinc/17/17/09/554171709.db2.gz BGEYCBJLOIFWSC-FGZHOGPDSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000098050062 554171672 /nfs/dbraw/zinc/17/16/72/554171672.db2.gz BGEYCBJLOIFWSC-FCHUYYIVSA-N 0 1 572.357 4.680 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000098050071 554171835 /nfs/dbraw/zinc/17/18/35/554171835.db2.gz TUQPPWSAXHQORQ-PKTZIBPZSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000098050072 554171796 /nfs/dbraw/zinc/17/17/96/554171796.db2.gz TUQPPWSAXHQORQ-GOTSBHOMSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000098050073 554171720 /nfs/dbraw/zinc/17/17/20/554171720.db2.gz TUQPPWSAXHQORQ-DHIUTWEWSA-N 0 1 550.365 4.817 50 5 KJBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1 ZINC000098050074 554171632 /nfs/dbraw/zinc/17/16/32/554171632.db2.gz TUQPPWSAXHQORQ-XZOQPEGZSA-N 0 1 550.365 4.817 50 5 KJBAMN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100005148 554177791 /nfs/dbraw/zinc/17/77/91/554177791.db2.gz ANEBWFXPVPTEET-YTTGMZPUSA-N 0 1 610.711 4.953 50 5 aggregator,world KJBAMN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100005150 554177797 /nfs/dbraw/zinc/17/77/97/554177797.db2.gz ANEBWFXPVPTEET-JGCGQSQUSA-N 0 1 610.711 4.953 50 5 aggregator,world KJBAMN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCN(Cc2ccccc2)CC1 ZINC000100301989 554291680 /nfs/dbraw/zinc/29/16/80/554291680.db2.gz YGSBKPQITQKLMT-UHFFFAOYSA-N 0 1 590.533 4.735 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000100582456 554425322 /nfs/dbraw/zinc/42/53/22/554425322.db2.gz YOORQTFEYHZQQT-YADHBBJMSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000100582459 554425295 /nfs/dbraw/zinc/42/52/95/554425295.db2.gz YOORQTFEYHZQQT-VXKWHMMOSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000100582461 554425337 /nfs/dbraw/zinc/42/53/37/554425337.db2.gz YOORQTFEYHZQQT-FGZHOGPDSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)cc(OC)c1OC ZINC000100582464 554425310 /nfs/dbraw/zinc/42/53/10/554425310.db2.gz YOORQTFEYHZQQT-FCHUYYIVSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000100584252 554425668 /nfs/dbraw/zinc/42/56/68/554425668.db2.gz RAKUKSFURQCVQQ-YADHBBJMSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000100584255 554425804 /nfs/dbraw/zinc/42/58/04/554425804.db2.gz RAKUKSFURQCVQQ-VXKWHMMOSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000100584259 554425722 /nfs/dbraw/zinc/42/57/22/554425722.db2.gz RAKUKSFURQCVQQ-FGZHOGPDSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1cc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000100584262 554425808 /nfs/dbraw/zinc/42/58/08/554425808.db2.gz RAKUKSFURQCVQQ-FCHUYYIVSA-N 0 1 572.357 4.680 50 5 KJBAMN COc1ccc(OC)c([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)c1 ZINC000100584692 554426413 /nfs/dbraw/zinc/42/64/13/554426413.db2.gz IUOCXUUJSACAII-YADHBBJMSA-N 0 1 542.331 4.672 50 5 KJBAMN COc1ccc(OC)c([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)c1 ZINC000100584695 554426463 /nfs/dbraw/zinc/42/64/63/554426463.db2.gz IUOCXUUJSACAII-VXKWHMMOSA-N 0 1 542.331 4.672 50 5 KJBAMN COc1ccc(OC)c([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)c1 ZINC000100584698 554426438 /nfs/dbraw/zinc/42/64/38/554426438.db2.gz IUOCXUUJSACAII-FGZHOGPDSA-N 0 1 542.331 4.672 50 5 KJBAMN COc1ccc(OC)c([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2cc(Cl)cc(Cl)c2)c1 ZINC000100584701 554426429 /nfs/dbraw/zinc/42/64/29/554426429.db2.gz IUOCXUUJSACAII-FCHUYYIVSA-N 0 1 542.331 4.672 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1C ZINC000100586019 554426797 /nfs/dbraw/zinc/42/67/97/554426797.db2.gz RRRZDEANPWCVPK-YADHBBJMSA-N 0 1 520.339 4.727 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1C ZINC000100586022 554426714 /nfs/dbraw/zinc/42/67/14/554426714.db2.gz RRRZDEANPWCVPK-VXKWHMMOSA-N 0 1 520.339 4.727 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1C ZINC000100586026 554426652 /nfs/dbraw/zinc/42/66/52/554426652.db2.gz RRRZDEANPWCVPK-FGZHOGPDSA-N 0 1 520.339 4.727 50 5 KJBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1C ZINC000100586029 554426622 /nfs/dbraw/zinc/42/66/22/554426622.db2.gz RRRZDEANPWCVPK-FCHUYYIVSA-N 0 1 520.339 4.727 50 5 KJBAMN COc1ccc(OC)c(-c2nnc(NC(=O)CSc3nnc(NC(=O)c4cc(Cl)ccc4[N+](=O)[O-])s3)s2)c1 ZINC000100816907 554477041 /nfs/dbraw/zinc/47/70/41/554477041.db2.gz GQCSMKLGJSYVBT-UHFFFAOYSA-N 0 1 594.056 4.619 50 5 KJBAMN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N21 ZINC000101107295 554640239 /nfs/dbraw/zinc/64/02/39/554640239.db2.gz HXLIQMCRPKSYOP-UUROJUAVSA-N 0 1 507.546 4.856 50 5 KJBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000101161848 554659805 /nfs/dbraw/zinc/65/98/05/554659805.db2.gz KGBLZUFTTAWBDC-PFBJBMPXSA-N 0 1 535.512 4.865 50 5 KJBAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000101176772 554664541 /nfs/dbraw/zinc/66/45/41/554664541.db2.gz KTGJPNGCODAZTE-ZLNRFVROSA-N 0 1 538.354 4.725 50 5 KJBAMN Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 ZINC000101255943 554697065 /nfs/dbraw/zinc/69/70/65/554697065.db2.gz HDQFFEWVVXIMCS-JMBFNUQRSA-N 0 1 542.979 4.571 50 5 KJBAMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000102254145 554904296 /nfs/dbraw/zinc/90/42/96/554904296.db2.gz IIENCAGXWKQWKV-KDYSTLNUSA-N 0 1 532.666 4.675 50 5 KJBAMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000102254147 554904224 /nfs/dbraw/zinc/90/42/24/554904224.db2.gz IIENCAGXWKQWKV-IDISGSTGSA-N 0 1 532.666 4.675 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000102704357 555013748 /nfs/dbraw/zinc/01/37/48/555013748.db2.gz YRHBIPLZZXSQFR-VWYPKUQYSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000102704357 555013746 /nfs/dbraw/zinc/01/37/46/555013746.db2.gz YRHBIPLZZXSQFR-VWYPKUQYSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102705599 555014397 /nfs/dbraw/zinc/01/43/97/555014397.db2.gz TUWUSSJXODWDSL-VWYPKUQYSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102705599 555014395 /nfs/dbraw/zinc/01/43/95/555014395.db2.gz TUWUSSJXODWDSL-VWYPKUQYSA-N 0 1 521.529 4.976 50 5 KJBAMN Cc1ccccc1-n1[nH]c(Cc2ccc(F)cc2)c(C=C2NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1=O ZINC000102723860 555021060 /nfs/dbraw/zinc/02/10/60/555021060.db2.gz FXMNTBIFXUMXCM-IWIPYMOSSA-N 0 1 527.512 4.617 50 5 KJBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102756016 555048820 /nfs/dbraw/zinc/04/88/20/555048820.db2.gz KGBLZUFTTAWBDC-ZONZVBGPSA-N 0 1 535.512 4.865 50 5 KJBAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102758671 555050629 /nfs/dbraw/zinc/05/06/29/555050629.db2.gz KTGJPNGCODAZTE-DNVJHFABSA-N 0 1 538.354 4.725 50 5 KJBAMN COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000102780982 555066041 /nfs/dbraw/zinc/06/60/41/555066041.db2.gz WUVXXLYWHIVFCF-UHFFFAOYSA-N 0 1 530.990 4.910 50 5 KJBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102895217 555133820 /nfs/dbraw/zinc/13/38/20/555133820.db2.gz JJWRMUDJDIYGKZ-FCEKVYKBSA-N 0 1 565.538 4.874 50 5 KJBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102895221 555133784 /nfs/dbraw/zinc/13/37/84/555133784.db2.gz JJWRMUDJDIYGKZ-IARZGTGTSA-N 0 1 565.538 4.874 50 5 KJBAMN O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000102909055 555141976 /nfs/dbraw/zinc/14/19/76/555141976.db2.gz LHLXUKQGUJLGTE-UHFFFAOYSA-N 0 1 527.313 4.881 50 5 KJBAMN CC(C)N(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102925777 555150159 /nfs/dbraw/zinc/15/01/59/555150159.db2.gz UAXGWFGGIMBTGN-UHFFFAOYSA-N 0 1 531.974 4.647 50 5 KJBAMN Cc1cc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1Br ZINC000102929894 555156195 /nfs/dbraw/zinc/15/61/95/555156195.db2.gz ZQILRDOPVPQGKM-UHFFFAOYSA-N 0 1 562.398 4.570 50 5 KJBAMN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)Nc1ccc(Br)cc1 ZINC000102931804 555159391 /nfs/dbraw/zinc/15/93/91/555159391.db2.gz YZFAQZLMYDRQKX-UHFFFAOYSA-N 0 1 568.789 4.607 50 5 KJBAMN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c(Cl)cc2Cl)cc1 ZINC000102934949 555162188 /nfs/dbraw/zinc/16/21/88/555162188.db2.gz XOOQKOCYYYKAMY-UHFFFAOYSA-N 0 1 598.417 4.905 50 5 KJBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000102939132 555167796 /nfs/dbraw/zinc/16/77/96/555167796.db2.gz HGMLXTAGHYSMRN-UHFFFAOYSA-N 0 1 570.584 4.947 50 5 KJBAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)ccc2Cl)cc1 ZINC000102955274 555173424 /nfs/dbraw/zinc/17/34/24/555173424.db2.gz TVEVFIAGSHHKBO-UHFFFAOYSA-N 0 1 530.990 4.910 50 5 KJBAMN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000102975128 555184614 /nfs/dbraw/zinc/18/46/14/555184614.db2.gz ZCUWGAWSHUXGMV-ZDUSSCGKSA-N 0 1 538.365 4.886 50 5 KJBAMN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000102975131 555184559 /nfs/dbraw/zinc/18/45/59/555184559.db2.gz ZCUWGAWSHUXGMV-CYBMUJFWSA-N 0 1 538.365 4.886 50 5 KJBAMN COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000102975766 555186224 /nfs/dbraw/zinc/18/62/24/555186224.db2.gz XLMPBPAJVWXYKN-ZDUSSCGKSA-N 0 1 568.391 4.895 50 5 KJBAMN COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000102975767 555186256 /nfs/dbraw/zinc/18/62/56/555186256.db2.gz XLMPBPAJVWXYKN-CYBMUJFWSA-N 0 1 568.391 4.895 50 5 KJBAMN CCOc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000103006690 555204379 /nfs/dbraw/zinc/20/43/79/555204379.db2.gz ISNVUOUXSWNQOZ-UHFFFAOYSA-N 0 1 532.991 4.575 50 5 KJBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000103029259 555218270 /nfs/dbraw/zinc/21/82/70/555218270.db2.gz NLRCUMVFDSAJSZ-MVIMSGIFSA-N 0 1 530.968 4.826 50 5 KJBAMN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000103035561 555222605 /nfs/dbraw/zinc/22/26/05/555222605.db2.gz FKGHYQUKOALMGY-YTMVLYRLSA-N 0 1 579.623 4.826 50 5 KJBAMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103040080 555224597 /nfs/dbraw/zinc/22/45/97/555224597.db2.gz KXAWJBRZRJIFMH-WINIVTDRSA-N 0 1 536.629 4.506 50 5 KJBAMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103040082 555224502 /nfs/dbraw/zinc/22/45/02/555224502.db2.gz KXAWJBRZRJIFMH-PPHZAIPVSA-N 0 1 536.629 4.506 50 5 KJBAMN COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nc2c1 ZINC000103088191 555267147 /nfs/dbraw/zinc/26/71/47/555267147.db2.gz KJRWGDWPWKZCSD-UHFFFAOYSA-N 0 1 548.986 4.930 50 5 KJBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000103090030 555268977 /nfs/dbraw/zinc/26/89/77/555268977.db2.gz GGTIZUNNNCWDSM-UHFFFAOYSA-N 0 1 555.609 4.806 50 5 KJBAMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103107553 555283821 /nfs/dbraw/zinc/28/38/21/555283821.db2.gz JTBHWLNGWAWPKR-CLYVBNDRSA-N 0 1 607.129 4.708 50 5 KJBAMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103107556 555283878 /nfs/dbraw/zinc/28/38/78/555283878.db2.gz JTBHWLNGWAWPKR-MYUZEXMDSA-N 0 1 607.129 4.708 50 5 KJBAMN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103113484 555286625 /nfs/dbraw/zinc/28/66/25/555286625.db2.gz ZJCJYTFXAOJBQQ-UHFFFAOYSA-N 0 1 557.890 4.863 50 5 KJBAMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103368751 555366228 /nfs/dbraw/zinc/36/62/28/555366228.db2.gz WOMSFYYZCUDQCB-WINIVTDRSA-N 0 1 536.629 4.506 50 5 KJBAMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103368754 555366195 /nfs/dbraw/zinc/36/61/95/555366195.db2.gz WOMSFYYZCUDQCB-PPHZAIPVSA-N 0 1 536.629 4.506 50 5 KJBAMN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000103518760 555424256 /nfs/dbraw/zinc/42/42/56/555424256.db2.gz HDQFFEWVVXIMCS-PJKQZJAASA-N 0 1 542.979 4.571 50 5 KJBAMN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000104920744 571387970 /nfs/dbraw/zinc/38/79/70/571387970.db2.gz FKGHYQUKOALMGY-XRKRLSELSA-N 0 1 579.623 4.826 50 5 KJBAMN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000104920747 571387973 /nfs/dbraw/zinc/38/79/73/571387973.db2.gz FKGHYQUKOALMGY-LMSSTIIKSA-N 0 1 579.623 4.826 50 5 KJBAMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000105060734 571390817 /nfs/dbraw/zinc/39/08/17/571390817.db2.gz IIENCAGXWKQWKV-ZBLYBZFDSA-N 0 1 532.666 4.675 50 5 KJBAMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000105060778 571390823 /nfs/dbraw/zinc/39/08/23/571390823.db2.gz KXAWJBRZRJIFMH-XHCCPWGMSA-N 0 1 536.629 4.506 50 5 KJBAMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000105061857 571390994 /nfs/dbraw/zinc/39/09/94/571390994.db2.gz WOMSFYYZCUDQCB-XHCCPWGMSA-N 0 1 536.629 4.506 50 5 KJBAMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000105062176 571390939 /nfs/dbraw/zinc/39/09/39/571390939.db2.gz JTBHWLNGWAWPKR-DNOBIOAJSA-N 0 1 607.129 4.708 50 5 KJBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000106020474 571410802 /nfs/dbraw/zinc/41/08/02/571410802.db2.gz JJWRMUDJDIYGKZ-JCYYIGJDSA-N 0 1 565.538 4.874 50 5 KJBAMN CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1S(=O)(=O)Nc1ccccc1OC ZINC000150408364 571480737 /nfs/dbraw/zinc/48/07/37/571480737.db2.gz OZQVAAKXSKGBAJ-UHFFFAOYSA-N 0 1 659.787 4.598 50 5 KJBAMN O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000150450927 571502831 /nfs/dbraw/zinc/50/28/31/571502831.db2.gz DGDCAWAJCGPTHN-UHFFFAOYSA-N 0 1 672.141 4.939 50 5 KJBAMN C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000150462341 571506573 /nfs/dbraw/zinc/50/65/73/571506573.db2.gz KWHTUVYSXCPPLI-ZDUSSCGKSA-N 0 1 650.009 4.655 50 5 KJBAMN C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000150462344 571506533 /nfs/dbraw/zinc/50/65/33/571506533.db2.gz KWHTUVYSXCPPLI-CYBMUJFWSA-N 0 1 650.009 4.655 50 5 KJBAMN O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677102 571554520 /nfs/dbraw/zinc/55/45/20/571554520.db2.gz VHQUWTYIVJNEKO-RSXGOPAZSA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677103 571554653 /nfs/dbraw/zinc/55/46/53/571554653.db2.gz VHQUWTYIVJNEKO-AHWVRZQESA-N 0 1 508.981 4.567 50 5 KJBAMN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000169677317 571554878 /nfs/dbraw/zinc/55/48/78/571554878.db2.gz FKGHYQUKOALMGY-PXJZQJOASA-N 0 1 579.623 4.826 50 5 KJBAMN O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677502 571555190 /nfs/dbraw/zinc/55/51/90/571555190.db2.gz KVGZWPBYWGXOTB-RSXGOPAZSA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677503 571555146 /nfs/dbraw/zinc/55/51/46/571555146.db2.gz KVGZWPBYWGXOTB-AHWVRZQESA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677521 571555164 /nfs/dbraw/zinc/55/51/64/571555164.db2.gz PVOMUBHKJWMUAP-BVAGGSTKSA-N 0 1 508.981 4.567 50 5 KJBAMN O=C(NCc1ccccc1F)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677522 571555110 /nfs/dbraw/zinc/55/51/10/571555110.db2.gz PVOMUBHKJWMUAP-OZXSUGGESA-N 0 1 508.981 4.567 50 5 KJBAMN C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1 ZINC000169677765 571555359 /nfs/dbraw/zinc/55/53/59/571555359.db2.gz JVYKJDJPCXURAV-UYDITSSVSA-N 0 1 505.018 4.989 50 5 KJBAMN C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1 ZINC000169677767 571555397 /nfs/dbraw/zinc/55/53/97/571555397.db2.gz JVYKJDJPCXURAV-BYGVMDBSSA-N 0 1 505.018 4.989 50 5 KJBAMN O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678432 571555767 /nfs/dbraw/zinc/55/57/67/571555767.db2.gz CBKKBYYAIZAZNW-NOZRDPDXSA-N 0 1 511.047 4.532 50 5 KJBAMN O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678433 571555831 /nfs/dbraw/zinc/55/58/31/571555831.db2.gz CBKKBYYAIZAZNW-ZCYQVOJMSA-N 0 1 511.047 4.532 50 5 KJBAMN COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(Cl)cc4)C[C@@H]23)c1 ZINC000169678434 571555884 /nfs/dbraw/zinc/55/58/84/571555884.db2.gz TXIGGNIYIVMSMX-RSXGOPAZSA-N 0 1 506.990 4.759 50 5 KJBAMN COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(Cl)cc4)C[C@@H]23)c1 ZINC000169678435 571555814 /nfs/dbraw/zinc/55/58/14/571555814.db2.gz TXIGGNIYIVMSMX-AHWVRZQESA-N 0 1 506.990 4.759 50 5 KJBAMN Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1CCC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000169681611 571557488 /nfs/dbraw/zinc/55/74/88/571557488.db2.gz IUBLJRQSEXWRAE-RBTNQOKQSA-N 0 1 532.666 4.675 50 5 KJBAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000227234507 572151817 /nfs/dbraw/zinc/15/18/17/572151817.db2.gz KTGJPNGCODAZTE-YTFSRNRJSA-N 0 1 538.354 4.725 50 5 KJBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227243603 572153029 /nfs/dbraw/zinc/15/30/29/572153029.db2.gz JJWRMUDJDIYGKZ-UPRLRBBYSA-N 0 1 565.538 4.874 50 5 KJBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000227244103 572153047 /nfs/dbraw/zinc/15/30/47/572153047.db2.gz KGBLZUFTTAWBDC-OYUWMTPXSA-N 0 1 535.512 4.865 50 5 KJBAMN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN23)cc1 ZINC000229614708 572157276 /nfs/dbraw/zinc/15/72/76/572157276.db2.gz QKOKFEDFPJKHSQ-QPXUXIHVSA-N 0 1 506.356 4.843 50 5 KJBAMN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 ZINC000229874296 572164694 /nfs/dbraw/zinc/16/46/94/572164694.db2.gz HXLIQMCRPKSYOP-TXQUNOLYSA-N 0 1 507.546 4.856 50 5 KJBAMN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 ZINC000230034889 572180666 /nfs/dbraw/zinc/18/06/66/572180666.db2.gz HDQFFEWVVXIMCS-GXQHJZMOSA-N 0 1 542.979 4.571 50 5 KJBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000230054272 572181815 /nfs/dbraw/zinc/18/18/15/572181815.db2.gz VCHKYHFCQMGSFN-HOFKKMOUSA-N 0 1 531.956 4.609 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245242265 572216904 /nfs/dbraw/zinc/21/69/04/572216904.db2.gz TUWUSSJXODWDSL-FEVNIDIWSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245242265 572216901 /nfs/dbraw/zinc/21/69/01/572216901.db2.gz TUWUSSJXODWDSL-FEVNIDIWSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000245242294 572216914 /nfs/dbraw/zinc/21/69/14/572216914.db2.gz YRHBIPLZZXSQFR-FEVNIDIWSA-N 0 1 521.529 4.976 50 5 KJBAMN COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000245242294 572216913 /nfs/dbraw/zinc/21/69/13/572216913.db2.gz YRHBIPLZZXSQFR-FEVNIDIWSA-N 0 1 521.529 4.976 50 5 KJBAMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000245330021 572235968 /nfs/dbraw/zinc/23/59/68/572235968.db2.gz WOMSFYYZCUDQCB-UZTOHYMASA-N 0 1 536.629 4.506 50 5 KJBAMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245343255 572238184 /nfs/dbraw/zinc/23/81/84/572238184.db2.gz JTBHWLNGWAWPKR-XRHLQHRESA-N 0 1 607.129 4.708 50 5 KJBAMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000245343299 572238113 /nfs/dbraw/zinc/23/81/13/572238113.db2.gz KXAWJBRZRJIFMH-UZTOHYMASA-N 0 1 536.629 4.506 50 5 KJBAMN C[C@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000245343299 572238110 /nfs/dbraw/zinc/23/81/10/572238110.db2.gz KXAWJBRZRJIFMH-UZTOHYMASA-N 0 1 536.629 4.506 50 5 KJBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000247401685 572242223 /nfs/dbraw/zinc/24/22/23/572242223.db2.gz NLRCUMVFDSAJSZ-UAVWWRDJSA-N 0 1 530.968 4.826 50 5 KJBAMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000248075958 572253303 /nfs/dbraw/zinc/25/33/03/572253303.db2.gz IIENCAGXWKQWKV-JIPXPUAJSA-N 0 1 532.666 4.675 50 5 KJBAMN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN23)cc1 ZINC000248141714 572255241 /nfs/dbraw/zinc/25/52/41/572255241.db2.gz QKOKFEDFPJKHSQ-SBFWRKJZSA-N 0 1 506.356 4.843 50 5 KJBAMN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000253487233 572290353 /nfs/dbraw/zinc/29/03/53/572290353.db2.gz HDQFFEWVVXIMCS-WYDAKKJLSA-N 0 1 542.979 4.571 50 5 KJBAMN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N21 ZINC000253487268 572290445 /nfs/dbraw/zinc/29/04/45/572290445.db2.gz HXLIQMCRPKSYOP-LCQQBMRFSA-N 0 1 507.546 4.856 50 5 KJBAMN