smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2c1 ZINC000000891881 193952492 /nfs/dbraw/zinc/95/24/92/193952492.db2.gz SLWAGFHUFQAQIB-UHFFFAOYSA-N 0 0 463.515 4.136 40 5 JIBBRN O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001008081 194002311 /nfs/dbraw/zinc/00/23/11/194002311.db2.gz FZLQRCZSYIPGSP-UHFFFAOYSA-N 0 0 451.932 4.210 40 5 JIBBRN CCCCCN1c2nc3ccccc3n2[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)OCC)C1=O ZINC000020675583 195200123 /nfs/dbraw/zinc/20/01/23/195200123.db2.gz PLMRMSSJVLRUEU-LEWJYISDSA-N 0 0 450.495 4.250 40 5 JIBBRN Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000059364920 195398053 /nfs/dbraw/zinc/39/80/53/195398053.db2.gz YLZYZHZEHLKPCE-UHFFFAOYSA-N 0 0 472.577 4.356 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019820309 521092400 /nfs/dbraw/zinc/09/24/00/521092400.db2.gz MMHSJBJPLIXQNE-GOTSBHOMSA-N 0 0 470.485 4.260 40 5 JIBBRN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccc(Br)cc1 ZINC000020051090 523225771 /nfs/dbraw/zinc/22/57/71/523225771.db2.gz JHHIKUNNOACYGW-UHFFFAOYSA-N 0 0 492.355 4.375 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000036307709 526213316 /nfs/dbraw/zinc/21/33/16/526213316.db2.gz PKNFLNIAEUQHQA-ZGXDEKTJSA-N 0 0 486.553 4.117 40 5 JIBBRN COc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nnc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000874053 553811391 /nfs/dbraw/zinc/81/13/91/553811391.db2.gz QZXBSIPHLQRXDX-MRXNPFEDSA-N 0 0 467.551 4.344 40 5 JIBBRN COc1ccccc1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1O ZINC000002072192 554022750 /nfs/dbraw/zinc/02/27/50/554022750.db2.gz BAUIMHKZCQZDRW-UHFFFAOYSA-N 0 0 477.502 4.288 40 5 JIBBRN O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006189081 554516355 /nfs/dbraw/zinc/51/63/55/554516355.db2.gz HRYIEWSODZCGEE-UHFFFAOYSA-N 0 0 476.894 4.062 40 5 JIBBRN COCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006904369 554560608 /nfs/dbraw/zinc/56/06/08/554560608.db2.gz YHEHOAONWIGYFD-UHFFFAOYSA-N 0 0 457.508 4.419 40 5 JIBBRN CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000008831345 554722064 /nfs/dbraw/zinc/72/20/64/554722064.db2.gz PCPGUGONVSYGBW-UHFFFAOYSA-N 0 0 469.304 4.197 40 5 JIBBRN CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000008832561 554727168 /nfs/dbraw/zinc/72/71/68/554727168.db2.gz YIRZSUKLUSZROW-UHFFFAOYSA-N 0 0 468.897 4.429 40 5 JIBBRN C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009059420 554878116 /nfs/dbraw/zinc/87/81/16/554878116.db2.gz GAJZIZWZJNSERI-CQSZACIVSA-N 0 0 465.491 4.320 40 5 JIBBRN O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009064651 554883085 /nfs/dbraw/zinc/88/30/85/554883085.db2.gz XUFFTJKQXCOXEU-UHFFFAOYSA-N 0 0 453.568 4.312 40 5 JIBBRN Cc1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1[N+](=O)[O-] ZINC000009200436 554971995 /nfs/dbraw/zinc/97/19/95/554971995.db2.gz IVIQZVCBYIRRRK-UHFFFAOYSA-N 0 0 496.286 4.289 40 5 JIBBRN CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1ccccc1[N+](=O)[O-] ZINC000013509712 555481536 /nfs/dbraw/zinc/48/15/36/555481536.db2.gz TTYHCKCAEUYKLN-UHFFFAOYSA-N 0 0 467.526 4.321 40 5 JIBBRN CCOc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(C)cc1 ZINC000019856692 555517202 /nfs/dbraw/zinc/51/72/02/555517202.db2.gz ALFAKJLRQSTBBH-UHFFFAOYSA-N 0 0 483.546 4.444 40 5 JIBBRN O=C(CNC(=O)c1ccc(Br)cc1)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010040041 555604958 /nfs/dbraw/zinc/60/49/58/555604958.db2.gz PTJJHDGIBISIOQ-JOCHJYFZSA-N 0 0 497.301 4.255 40 5 JIBBRN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013841797 555631284 /nfs/dbraw/zinc/63/12/84/555631284.db2.gz HIPNYYGLRDCBSQ-UHFFFAOYSA-N 0 0 468.322 4.340 40 5 JIBBRN O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000020142705 555663879 /nfs/dbraw/zinc/66/38/79/555663879.db2.gz UMRALBWWGXXXLU-UHFFFAOYSA-N 0 0 457.870 4.089 40 5 JIBBRN COc1ccc(N(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1Cl ZINC000010364549 555697711 /nfs/dbraw/zinc/69/77/11/555697711.db2.gz GSBXAJBTOQBXBJ-UHFFFAOYSA-N 0 0 476.338 4.095 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1Cl ZINC000014269096 555757665 /nfs/dbraw/zinc/75/76/65/555757665.db2.gz MTPAZWXUXYSGLD-UHFFFAOYSA-N 0 0 453.351 4.047 40 5 JIBBRN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000014273551 555773677 /nfs/dbraw/zinc/77/36/77/555773677.db2.gz HZMSTCQPHWSINK-UHFFFAOYSA-N 0 0 464.909 4.463 40 5 JIBBRN CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000014276235 555783038 /nfs/dbraw/zinc/78/30/38/555783038.db2.gz CEATWQBYCSPWQV-UHFFFAOYSA-N 0 0 475.958 4.324 40 5 JIBBRN CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000014831534 555840338 /nfs/dbraw/zinc/84/03/38/555840338.db2.gz XOYLZLLXLFBDBJ-UHFFFAOYSA-N 0 0 465.875 4.022 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C ZINC000022247464 555897485 /nfs/dbraw/zinc/89/74/85/555897485.db2.gz MVSUPLDNUXVMDG-QFIPXVFZSA-N 0 0 497.573 4.139 40 5 JIBBRN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1N1C(=O)c2ccccc2C1=O ZINC000022532637 555932397 /nfs/dbraw/zinc/93/23/97/555932397.db2.gz DTUJMXCRMJGMKN-UHFFFAOYSA-N 0 0 451.822 4.310 40 5 JIBBRN COc1cc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CCCCC2)ccc1OCC(N)=O ZINC000022712109 555945916 /nfs/dbraw/zinc/94/59/16/555945916.db2.gz FPBCDNTVMOROSD-UHFFFAOYSA-N 0 0 475.929 4.096 40 5 JIBBRN O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000018067429 556282629 /nfs/dbraw/zinc/28/26/29/556282629.db2.gz LYZIFPAOTGDOBL-BDTNDASRSA-N 0 0 463.877 4.295 40 5 JIBBRN CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000030853463 556378584 /nfs/dbraw/zinc/37/85/84/556378584.db2.gz WKUNZRFTDIEGDB-UHFFFAOYSA-N 0 0 473.938 4.102 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019820489 556389962 /nfs/dbraw/zinc/38/99/62/556389962.db2.gz UVAXZSREBREIAA-BJKOFHAPSA-N 0 0 484.512 4.303 40 5 JIBBRN O=C(CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000059417635 569602795 /nfs/dbraw/zinc/60/27/95/569602795.db2.gz JAMZPODOTYPVHL-UHFFFAOYSA-N 0 0 492.604 4.110 40 5 JIBBRN Cc1c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000033364507 569625143 /nfs/dbraw/zinc/62/51/43/569625143.db2.gz NVTYQEZFPDAMKV-UHFFFAOYSA-N 0 0 473.938 4.386 40 5 JIBBRN Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000033572570 569628177 /nfs/dbraw/zinc/62/81/77/569628177.db2.gz QAHKLWFSEVPVRP-UHFFFAOYSA-N 0 0 455.492 4.030 40 5 JIBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc(Cl)cc1Cl ZINC000034702837 569649341 /nfs/dbraw/zinc/64/93/41/569649341.db2.gz BEBBSEAKCXGOAI-UHFFFAOYSA-N 0 0 473.769 4.392 40 5 JIBBRN O=C1c2cccc3c(Nc4ccc(Br)cc4)c([N+](=O)[O-])cc(c23)C(=O)N1CCCO ZINC000039929438 569812282 /nfs/dbraw/zinc/81/22/82/569812282.db2.gz PDRQFNUZJOCDON-UHFFFAOYSA-N 0 0 470.279 4.233 40 5 JIBBRN O=C1[C@@H]2[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102766341 569823122 /nfs/dbraw/zinc/82/31/22/569823122.db2.gz MIZCSTOGSNAMQH-HKBOAZHASA-N 0 0 467.840 4.438 40 5 JIBBRN O=C(C1=C2C(O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000103515308 569835535 /nfs/dbraw/zinc/83/55/35/569835535.db2.gz ZVFYALXCWYEDMJ-LWSSLDFYSA-N 0 0 483.455 4.007 40 5 JIBBRN Cc1cccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)C(=O)O2)c1 ZINC000041082728 569836298 /nfs/dbraw/zinc/83/62/98/569836298.db2.gz JOGTYYBVAJYCDS-XMHGGMMESA-N 0 0 464.455 4.015 40 5 JIBBRN COc1cccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c1 ZINC000104149909 569842029 /nfs/dbraw/zinc/84/20/29/569842029.db2.gz GBYKXNJAMLIMQC-BDTNDASRSA-N 0 0 479.876 4.308 40 5 JIBBRN O=C1S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1Cc1ccccc1Br ZINC000106732439 569855251 /nfs/dbraw/zinc/85/52/51/569855251.db2.gz JETFQYCRXZIXPF-SOFYXZRVSA-N 0 0 463.265 4.323 40 5 JIBBRN O=c1/c(=C\c2cccs2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000166177357 569868058 /nfs/dbraw/zinc/86/80/58/569868058.db2.gz HDNIZPLJSLQENT-XOYGFPHKSA-N 0 0 471.563 4.288 40 5 JIBBRN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000166173233 569868073 /nfs/dbraw/zinc/86/80/73/569868073.db2.gz YMBBEPIFRBPHGQ-YJADQXIJSA-N 0 0 471.563 4.288 40 5 JIBBRN Cc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 ZINC000222714759 569889306 /nfs/dbraw/zinc/88/93/06/569889306.db2.gz VPUQPCUUXAHPRH-SFHVURJKSA-N 0 0 457.596 4.468 40 5 JIBBRN Cc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NC(C)(C)C)c1 ZINC000222714815 569889394 /nfs/dbraw/zinc/88/93/94/569889394.db2.gz VPUQPCUUXAHPRH-GOSISDBHSA-N 0 0 457.596 4.468 40 5 JIBBRN CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000222988581 569896327 /nfs/dbraw/zinc/89/63/27/569896327.db2.gz HDBXRCNIZUUZKE-JTSKRJEESA-N 0 0 473.595 4.204 40 5 JIBBRN CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000223456581 569911921 /nfs/dbraw/zinc/91/19/21/569911921.db2.gz MDLBNBHZIKYNBT-XMMPIXPASA-N 0 0 463.509 4.053 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 ZINC000223509533 569913977 /nfs/dbraw/zinc/91/39/77/569913977.db2.gz ZHNPHUSELYTIMZ-PKTZIBPZSA-N 0 0 456.531 4.348 40 5 JIBBRN CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223516859 569914266 /nfs/dbraw/zinc/91/42/66/569914266.db2.gz CPTDBHOXNQLQCM-LJQANCHMSA-N 0 0 457.596 4.204 40 5 JIBBRN CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223695653 569920263 /nfs/dbraw/zinc/92/02/63/569920263.db2.gz HRKVLZKXPBOHTG-OAQYLSRUSA-N 0 0 471.554 4.014 40 5 JIBBRN COc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)ccc1[N+](=O)[O-] ZINC000223860699 569925425 /nfs/dbraw/zinc/92/54/25/569925425.db2.gz JBASNASUDQAHEH-INIZCTEOSA-N 0 0 489.956 4.112 40 5 JIBBRN COc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NC2CCCC2)c1 ZINC000224016164 569930605 /nfs/dbraw/zinc/93/06/05/569930605.db2.gz GQYKYAYOMCHTHW-SFHVURJKSA-N 0 0 485.606 4.313 40 5 JIBBRN CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224485854 569945944 /nfs/dbraw/zinc/94/59/44/569945944.db2.gz BNYAFBYBXOCIRT-IBGZPJMESA-N 0 0 457.596 4.060 40 5 JIBBRN C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224705841 569954314 /nfs/dbraw/zinc/95/43/14/569954314.db2.gz NEINYZSKYHIADV-MRXNPFEDSA-N 0 0 488.382 4.376 40 5 JIBBRN CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224734096 569955300 /nfs/dbraw/zinc/95/53/00/569955300.db2.gz ZQWHMPXIAALUGB-FQEVSTJZSA-N 0 0 491.972 4.215 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225055733 569972266 /nfs/dbraw/zinc/97/22/66/569972266.db2.gz SCXJMGRDACJFIR-RTBURBONSA-N 0 0 457.596 4.468 40 5 JIBBRN CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225134544 569977149 /nfs/dbraw/zinc/97/71/49/569977149.db2.gz RUAXRPOFXLIRHE-JOCHJYFZSA-N 0 0 457.596 4.470 40 5 JIBBRN CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225169608 569979789 /nfs/dbraw/zinc/97/97/89/569979789.db2.gz UOXJSBZMZDMJSV-QGZVFWFLSA-N 0 0 461.559 4.301 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)Cc2ccccc2)cc1 ZINC000408625836 569980471 /nfs/dbraw/zinc/98/04/71/569980471.db2.gz XFFAZGQSOBHLQR-UHFFFAOYSA-N 0 0 483.546 4.132 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225211872 569982919 /nfs/dbraw/zinc/98/29/19/569982919.db2.gz QVZJXPHWOJOFMG-SJORKVTESA-N 0 0 461.559 4.299 40 5 JIBBRN Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1[N+](=O)[O-] ZINC000408640895 569989065 /nfs/dbraw/zinc/98/90/65/569989065.db2.gz KEKYCAZFRKHXQL-NSHDSACASA-N 0 0 452.692 4.311 40 5 JIBBRN O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1)c1ccc(F)cc1 ZINC000408653982 569995900 /nfs/dbraw/zinc/99/59/00/569995900.db2.gz QGYQTGUBGWJUCB-LJQANCHMSA-N 0 0 462.433 4.180 40 5 JIBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225621044 570010363 /nfs/dbraw/zinc/01/03/63/570010363.db2.gz BJSLOQMNZVRERY-HSZRJFAPSA-N 0 0 465.937 4.177 40 5 JIBBRN C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]21 ZINC000408677843 570011146 /nfs/dbraw/zinc/01/11/46/570011146.db2.gz CCMRKDLEPZWWQQ-DJKXOVBDSA-N 0 0 453.882 4.003 40 5 JIBBRN 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CCOc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1NC(=O)c1ccccc1F ZINC000408560046 570200117 /nfs/dbraw/zinc/20/01/17/570200117.db2.gz ZSLLFZAEGUIBJQ-UHFFFAOYSA-N 0 0 473.482 4.494 40 5 JIBBRN CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC ZINC000408566050 570203650 /nfs/dbraw/zinc/20/36/50/570203650.db2.gz DQBZFRMHTIPXLA-OAQYLSRUSA-N 0 0 458.540 4.492 40 5 JIBBRN CCOC(=O)N1CCN(C(=O)Nc2ccc3nc4c5cccnc5c5ncccc5c4nc3c2)CC1 ZINC000409331151 570204321 /nfs/dbraw/zinc/20/43/21/570204321.db2.gz CPKFMZKVAJXCRM-UHFFFAOYSA-N 0 0 481.516 4.185 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408590997 570209117 /nfs/dbraw/zinc/20/91/17/570209117.db2.gz HRHLFTBOAJVYDJ-IBGZPJMESA-N 0 0 494.356 4.430 40 5 JIBBRN COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000913975 193963709 /nfs/dbraw/zinc/96/37/09/193963709.db2.gz BUQAMHWHZQEBNA-UHFFFAOYSA-N 0 0 493.541 4.144 40 5 JIBBRN 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COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C ZINC000010371944 555700044 /nfs/dbraw/zinc/70/00/44/555700044.db2.gz VWPRZTSDUXNWMA-UHFFFAOYSA-N 0 0 455.492 4.273 40 5 JIBBRN CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c1 ZINC000010372866 555700519 /nfs/dbraw/zinc/70/05/19/555700519.db2.gz LODGZOVMJXWDOF-UHFFFAOYSA-N 0 0 467.522 4.059 40 5 JIBBRN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1c(C)c(C)ccc1[N+](=O)[O-] ZINC000014269677 555759776 /nfs/dbraw/zinc/75/97/76/555759776.db2.gz KZMQETXNMHAGSB-UHFFFAOYSA-N 0 0 452.330 4.418 40 5 JIBBRN COc1c(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)cc2ccccc2c1Br ZINC000014275266 555780105 /nfs/dbraw/zinc/78/01/05/555780105.db2.gz FFYLSDHXSGRPQX-UHFFFAOYSA-N 0 0 475.324 4.151 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000014275865 555782048 /nfs/dbraw/zinc/78/20/48/555782048.db2.gz KRGVHEIVSPYBSG-UHFFFAOYSA-N 0 0 494.508 4.302 40 5 JIBBRN O=C(Nc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2s1)c1ccco1 ZINC000020411060 555788121 /nfs/dbraw/zinc/78/81/21/555788121.db2.gz BKEZTSJIHUGEFL-UHFFFAOYSA-N 0 0 493.501 4.139 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(CN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(F)cc1 ZINC000020457438 555791133 /nfs/dbraw/zinc/79/11/33/555791133.db2.gz JWYKQIUVXGYXEN-UHFFFAOYSA-N 0 0 498.264 4.397 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C ZINC000022247467 555897526 /nfs/dbraw/zinc/89/75/26/555897526.db2.gz MVSUPLDNUXVMDG-JOCHJYFZSA-N 0 0 497.573 4.139 40 5 JIBBRN Cc1cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)ccc1Cl ZINC000016282301 556132179 /nfs/dbraw/zinc/13/21/79/556132179.db2.gz QGDHUFRRVKPSPR-UHFFFAOYSA-N 0 0 472.973 4.275 40 5 JIBBRN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017950086 556272628 /nfs/dbraw/zinc/27/26/28/556272628.db2.gz INKGUAIAJDNUEY-VJBWXMMDSA-N 0 0 461.449 4.347 40 5 JIBBRN 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40 5 JIBBRN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732475 569818325 /nfs/dbraw/zinc/81/83/25/569818325.db2.gz HVWIMHKWGKNUJZ-ACRUOGEOSA-N 0 0 494.301 4.408 40 5 JIBBRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1cccs1 ZINC000103164512 569833611 /nfs/dbraw/zinc/83/36/11/569833611.db2.gz VSCXYWKDANQHNM-HPNDGRJYSA-N 0 0 476.558 4.134 40 5 JIBBRN CC(C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000107564072 569856558 /nfs/dbraw/zinc/85/65/58/569856558.db2.gz BUASXRYSCMGRHR-UHFFFAOYSA-N 0 0 466.582 4.436 40 5 JIBBRN CCCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000108028691 569858376 /nfs/dbraw/zinc/85/83/76/569858376.db2.gz GLCNCXKJKRHFKH-UHFFFAOYSA-N 0 0 476.986 4.264 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O)N1CCc2ccccc2C1 ZINC000108141647 569858847 /nfs/dbraw/zinc/85/88/47/569858847.db2.gz ZIDDIPTZOURISI-HMAPJEAMSA-N 0 0 488.525 4.007 40 5 JIBBRN 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CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000223148510 569901170 /nfs/dbraw/zinc/90/11/70/569901170.db2.gz WMMODSOSPVRREZ-JKSUJKDBSA-N 0 0 476.371 4.232 40 5 JIBBRN CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223240550 569904627 /nfs/dbraw/zinc/90/46/27/569904627.db2.gz HMWRLMLCGYQIJZ-KRWDZBQOSA-N 0 0 461.559 4.301 40 5 JIBBRN O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 ZINC000223322730 569907492 /nfs/dbraw/zinc/90/74/92/569907492.db2.gz GVVBNLUMRDLSCX-ARBPTSGCSA-N 0 0 450.520 4.401 40 5 JIBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 ZINC000223472773 569912462 /nfs/dbraw/zinc/91/24/62/569912462.db2.gz HNZHTSAEGOSOCW-GOTSBHOMSA-N 0 0 456.531 4.348 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000223740521 569921784 /nfs/dbraw/zinc/92/17/84/569921784.db2.gz KTWXYDJBSVGEJE-DHIUTWEWSA-N 0 0 496.545 4.184 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223744253 569921915 /nfs/dbraw/zinc/92/19/15/569921915.db2.gz GGARCWIBSABDJV-YADHBBJMSA-N 0 0 466.519 4.176 40 5 JIBBRN Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NCC(C)C)cc1 ZINC000224177476 569935439 /nfs/dbraw/zinc/93/54/39/569935439.db2.gz LHJZBXZPQIQLAR-LJQANCHMSA-N 0 0 457.596 4.326 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 ZINC000224197317 569936129 /nfs/dbraw/zinc/93/61/29/569936129.db2.gz CYMJEXPZEBQYQZ-UHFFFAOYSA-N 0 0 483.546 4.439 40 5 JIBBRN COc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NCC(C)C)c1 ZINC000224424595 569944173 /nfs/dbraw/zinc/94/41/73/569944173.db2.gz BGSVDOJVJKIXFG-SFHVURJKSA-N 0 0 473.595 4.026 40 5 JIBBRN CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224510596 569946784 /nfs/dbraw/zinc/94/67/84/569946784.db2.gz YDBAPQJSNOCLHI-GOSISDBHSA-N 0 0 498.363 4.233 40 5 JIBBRN 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O=C(/N=c1\cc(-c2ccccc2)n(-c2cccnc2)c([N+](=O)[O-])c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000102945964 569829707 /nfs/dbraw/zinc/82/97/07/569829707.db2.gz MGSHVGUMYZBEQH-NLRVBDNBSA-N 0 0 456.418 4.489 40 5 JIBBRN Cc1c(Cl)cccc1-n1c(O)c2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2c1O ZINC000103769169 569837977 /nfs/dbraw/zinc/83/79/77/569837977.db2.gz DAPJEZMBURUODK-RBBKRZOGSA-N 0 0 460.877 4.339 40 5 JIBBRN O=C1S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1Cc1c(F)cccc1Cl ZINC000106741627 569855393 /nfs/dbraw/zinc/85/53/93/569855393.db2.gz PTXPAXBUDGNSCB-ODLFYWEKSA-N 0 0 477.901 4.460 40 5 JIBBRN CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000106745189 569855426 /nfs/dbraw/zinc/85/54/26/569855426.db2.gz ZDVXAQIGNWUONY-NDENLUEZSA-N 0 0 486.502 4.172 40 5 JIBBRN O=C(CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O)Nc1ccc(F)cc1F ZINC000108088526 569858581 /nfs/dbraw/zinc/85/85/81/569858581.db2.gz SLRFYDRJHORFAC-RGVLZGJSSA-N 0 0 498.467 4.398 40 5 JIBBRN Cc1c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cccc1[N+](=O)[O-] ZINC000109031879 569860364 /nfs/dbraw/zinc/86/03/64/569860364.db2.gz QPHMVSZOZGQGSU-UHFFFAOYSA-N 0 0 475.910 4.375 40 5 JIBBRN CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O ZINC000205784258 569874344 /nfs/dbraw/zinc/87/43/44/569874344.db2.gz FMTPLYSJROMIFG-GIJQJNRQSA-N 0 0 487.446 4.283 40 5 JIBBRN O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O)N1CCCC1 ZINC000205859263 569874478 /nfs/dbraw/zinc/87/44/78/569874478.db2.gz HPKIHPMOFGYDDD-LICLKQGHSA-N 0 0 461.883 4.167 40 5 JIBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222685992 569888503 /nfs/dbraw/zinc/88/85/03/569888503.db2.gz QFDQLRVSFUQOHJ-CYBMUJFWSA-N 0 0 470.378 4.298 40 5 JIBBRN CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223263395 569905317 /nfs/dbraw/zinc/90/53/17/569905317.db2.gz RVMOWYJAAQPVFA-FQEVSTJZSA-N 0 0 471.554 4.013 40 5 JIBBRN 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O=C(CSc1nc(-c2ccccc2)nn1C(=O)c1cccs1)Nc1cccc([N+](=O)[O-])c1 ZINC000012484759 527051806 /nfs/dbraw/zinc/05/18/06/527051806.db2.gz QAECEPRXHGJWBK-UHFFFAOYSA-N 0 0 465.516 4.334 40 5 JIBBRN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1[N+](=O)[O-] ZINC000000855121 553799980 /nfs/dbraw/zinc/79/99/80/553799980.db2.gz YEXRFKGHHZVRQH-QFIPXVFZSA-N 0 0 456.545 4.292 40 5 JIBBRN Cc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2cc1C ZINC000000915057 553845145 /nfs/dbraw/zinc/84/51/45/553845145.db2.gz MRZYMVHQMSNCKR-UHFFFAOYSA-N 0 0 491.569 4.487 40 5 JIBBRN COCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006904367 554560711 /nfs/dbraw/zinc/56/07/11/554560711.db2.gz RBRFBVVGKDVRQF-UHFFFAOYSA-N 0 0 457.508 4.419 40 5 JIBBRN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)Nc1ccc(CCO)cc1 ZINC000008792221 554685558 /nfs/dbraw/zinc/68/55/58/554685558.db2.gz HQQWPNSJPBLMAJ-UHFFFAOYSA-N 0 0 463.493 4.144 40 5 biogenic JIBBRN COc1ccccc1CNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792370 554685851 /nfs/dbraw/zinc/68/58/51/554685851.db2.gz CJPSCPSLKZVWFH-UHFFFAOYSA-N 0 0 463.493 4.296 40 5 biogenic JIBBRN O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008902068 554795878 /nfs/dbraw/zinc/79/58/78/554795878.db2.gz LJVCULRFUXGCBJ-UHFFFAOYSA-N 0 0 489.532 4.003 40 5 JIBBRN O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000009210344 554979742 /nfs/dbraw/zinc/97/97/42/554979742.db2.gz WBNRSNDIXOEGFN-HBMCJLEFSA-N 0 0 494.301 4.408 40 5 JIBBRN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)c1 ZINC000009235648 555009576 /nfs/dbraw/zinc/00/95/76/555009576.db2.gz WFWHOMVDKSSNJY-BDTNDASRSA-N 0 0 479.876 4.308 40 5 JIBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCCC3 ZINC000013388749 555394163 /nfs/dbraw/zinc/39/41/63/555394163.db2.gz NMIQHPACAXVJJH-GFCCVEGCSA-N 0 0 458.565 4.210 40 5 JIBBRN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)c1 ZINC000013787923 555619782 /nfs/dbraw/zinc/61/97/82/555619782.db2.gz WFWHOMVDKSSNJY-FKBYEOEOSA-N 0 0 479.876 4.308 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000010128780 555634656 /nfs/dbraw/zinc/63/46/56/555634656.db2.gz PRXSUTRTOMKKNH-NRFANRHFSA-N 0 0 473.938 4.085 40 5 JIBBRN Cc1ccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)c(C)c1 ZINC000010231824 555655292 /nfs/dbraw/zinc/65/52/92/555655292.db2.gz OWIZXKRZSJFZJH-UHFFFAOYSA-N 0 0 456.502 4.414 40 5 JIBBRN COc1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1-c1ccc(CO)o1 ZINC000020153188 555671807 /nfs/dbraw/zinc/67/18/07/555671807.db2.gz YUHFHLVHPFHZBV-UHFFFAOYSA-N 0 0 496.545 4.083 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O ZINC000010434368 555709116 /nfs/dbraw/zinc/70/91/16/555709116.db2.gz ZCECIJIWXZZKLV-UHFFFAOYSA-N 0 0 471.560 4.459 40 5 JIBBRN C[C@H](NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000014269932 555760724 /nfs/dbraw/zinc/76/07/24/555760724.db2.gz XOUCXCCBCSQGQK-KSKOPSKJSA-N 0 0 456.612 4.404 40 5 JIBBRN Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000014273591 555773917 /nfs/dbraw/zinc/77/39/17/555773917.db2.gz HQYULAFOKPQZTD-UHFFFAOYSA-N 0 0 468.897 4.364 40 5 JIBBRN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000014279160 555790599 /nfs/dbraw/zinc/79/05/99/555790599.db2.gz DVVCEHCEQWSOBH-UHFFFAOYSA-N 0 0 494.935 4.228 40 5 JIBBRN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 ZINC000014279377 555791099 /nfs/dbraw/zinc/79/10/99/555791099.db2.gz PMOICGHVBAYTHA-UHFFFAOYSA-N 0 0 494.935 4.228 40 5 JIBBRN CSc1ccccc1NC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1 ZINC000014412107 555811154 /nfs/dbraw/zinc/81/11/54/555811154.db2.gz HWRSNTVVMVNNGA-UHFFFAOYSA-N 0 0 457.533 4.151 40 5 JIBBRN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000014831606 555840621 /nfs/dbraw/zinc/84/06/21/555840621.db2.gz QGRQNMLMSBQNJN-SYZQJQIISA-N 0 0 453.476 4.056 40 5 JIBBRN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1C(=O)c2ccccc2C1=O ZINC000022532645 555932417 /nfs/dbraw/zinc/93/24/17/555932417.db2.gz UWBRTVYFFBBZIM-UHFFFAOYSA-N 0 0 451.822 4.310 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019820537 556389957 /nfs/dbraw/zinc/38/99/57/556389957.db2.gz UTHDCKOEGKSBNQ-BJKOFHAPSA-N 0 0 484.512 4.303 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019820708 556390519 /nfs/dbraw/zinc/39/05/19/556390519.db2.gz LAGCNVVLOOVMAM-RPWUZVMVSA-N 0 0 484.512 4.303 40 5 JIBBRN Cc1ccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000032107103 556418412 /nfs/dbraw/zinc/41/84/12/556418412.db2.gz ZLCGHAAOIJEYPA-UHFFFAOYSA-N 0 0 473.938 4.386 40 5 JIBBRN CC(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000032125389 556429799 /nfs/dbraw/zinc/42/97/99/556429799.db2.gz XATSEFBYSIPEAT-ONNFQVAWSA-N 0 0 456.930 4.205 40 5 JIBBRN Cn1c(Sc2ccc([C@@H]3NC(=O)c4ccccc4O3)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000059488546 569605476 /nfs/dbraw/zinc/60/54/76/569605476.db2.gz UPBLXBZRRDPLBQ-JOCHJYFZSA-N 0 0 459.487 4.363 40 5 JIBBRN CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1c2cccc1C(F)(F)F ZINC000035883584 569720081 /nfs/dbraw/zinc/72/00/81/569720081.db2.gz UOKYZKHVSLYFKN-WPSZSDGUSA-N 0 0 496.445 4.384 40 5 JIBBRN O=[N+]([O-])c1ccc(N2Cc3cc4c(cc3C2)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C4)c([N+](=O)[O-])c1 ZINC000103756177 569837814 /nfs/dbraw/zinc/83/78/14/569837814.db2.gz QJXPKXLDWGZKJP-UHFFFAOYSA-N 0 0 492.404 4.360 40 5 JIBBRN COc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1[N+](=O)[O-] ZINC000103933151 569839452 /nfs/dbraw/zinc/83/94/52/569839452.db2.gz GOSWCWFPMBCOLM-VQHVLOKHSA-N 0 0 454.351 4.332 40 5 JIBBRN CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@H]2C1 ZINC000139031162 569866855 /nfs/dbraw/zinc/86/68/55/569866855.db2.gz NEUYRGUWXYPJLC-MJGOQNOKSA-N 0 0 453.882 4.147 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000139047568 569866935 /nfs/dbraw/zinc/86/69/35/569866935.db2.gz NEXIIISTAINVDD-UHFFFAOYSA-N 0 0 480.820 4.010 40 5 JIBBRN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000167527090 569868124 /nfs/dbraw/zinc/86/81/24/569868124.db2.gz FNJODAQYBAIVOZ-GTWFGUSFSA-N 0 0 495.560 4.236 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cc(C)ccc2C)cc1 ZINC000197712344 569873779 /nfs/dbraw/zinc/87/37/79/569873779.db2.gz UBBSKXPKCIERAK-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN COc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1[N+](=O)[O-] ZINC000215237179 569877260 /nfs/dbraw/zinc/87/72/60/569877260.db2.gz XPPSWWUMUBILJV-CXUHLZMHSA-N 0 0 496.282 4.445 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223088837 569899085 /nfs/dbraw/zinc/89/90/85/569899085.db2.gz HIBRNLCWPGBILW-IAGOWNOFSA-N 0 0 461.559 4.299 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000223148564 569901161 /nfs/dbraw/zinc/90/11/61/569901161.db2.gz WMMODSOSPVRREZ-CVEARBPZSA-N 0 0 476.371 4.232 40 5 JIBBRN COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 ZINC000223326209 569907637 /nfs/dbraw/zinc/90/76/37/569907637.db2.gz JQJLDLXKSROAEC-GMWOSMDTSA-N 0 0 480.546 4.410 40 5 JIBBRN CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223416317 569910524 /nfs/dbraw/zinc/91/05/24/569910524.db2.gz CHSIFAJCIWPABX-NHCUHLMSSA-N 0 0 489.594 4.338 40 5 JIBBRN Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1C ZINC000223485521 569912980 /nfs/dbraw/zinc/91/29/80/569912980.db2.gz SSUISYCXSJNLLY-IBGZPJMESA-N 0 0 461.584 4.252 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223736596 569921637 /nfs/dbraw/zinc/92/16/37/569921637.db2.gz ZTBWACHKXKWOCZ-VXKWHMMOSA-N 0 0 466.519 4.176 40 5 JIBBRN C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223868714 569925701 /nfs/dbraw/zinc/92/57/01/569925701.db2.gz XJKNQNHYILHVFY-QGZVFWFLSA-N 0 0 473.570 4.443 40 5 JIBBRN C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224054585 569931856 /nfs/dbraw/zinc/93/18/56/569931856.db2.gz INGMKEYALOFWGL-INIZCTEOSA-N 0 0 461.559 4.299 40 5 JIBBRN Cc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NCC(C)C)c1 ZINC000224145572 569934420 /nfs/dbraw/zinc/93/44/20/569934420.db2.gz NWGANNIBENRREB-LJQANCHMSA-N 0 0 457.596 4.326 40 5 JIBBRN CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224192277 569935821 /nfs/dbraw/zinc/93/58/21/569935821.db2.gz MLBJYUDXDPKOMJ-JOCHJYFZSA-N 0 0 483.565 4.157 40 5 JIBBRN CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224277546 569939005 /nfs/dbraw/zinc/93/90/05/569939005.db2.gz ZZMHDCKAOXFQGG-QFIPXVFZSA-N 0 0 483.565 4.157 40 5 JIBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O ZINC000224763543 569956568 /nfs/dbraw/zinc/95/65/68/569956568.db2.gz VAQQRRFSYNEJRR-UHFFFAOYSA-N 0 0 487.509 4.269 40 5 JIBBRN COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408596736 569967026 /nfs/dbraw/zinc/96/70/26/569967026.db2.gz XSNUPOOGNLXREH-UHFFFAOYSA-N 0 0 499.545 4.063 40 5 JIBBRN CCOc1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc(I)c1OC ZINC000408620202 569977650 /nfs/dbraw/zinc/97/76/50/569977650.db2.gz KZLLLQQOCBERCH-UHFFFAOYSA-N 0 0 456.236 4.167 40 5 JIBBRN CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225212526 569982930 /nfs/dbraw/zinc/98/29/30/569982930.db2.gz QVZJXPHWOJOFMG-IRXDYDNUSA-N 0 0 461.559 4.299 40 5 JIBBRN COc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C2)cc1 ZINC000408645776 569991467 /nfs/dbraw/zinc/99/14/67/569991467.db2.gz IHITVRBMYFJOKL-DYESRHJHSA-N 0 0 488.496 4.438 40 5 JIBBRN COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C2)cc1 ZINC000408646837 569992042 /nfs/dbraw/zinc/99/20/42/569992042.db2.gz IWSNDCIKUPXWQQ-HXUWFJFHSA-N 0 0 474.469 4.049 40 5 JIBBRN C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2CC=C[C@@H](C)[C@@H]2C1=O ZINC000408650243 569993655 /nfs/dbraw/zinc/99/36/55/569993655.db2.gz LZVMPGKDXAQXEF-UFNANVBGSA-N 0 0 495.919 4.074 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225383095 569994203 /nfs/dbraw/zinc/99/42/03/569994203.db2.gz ANAYSOSHOUDUNL-QZTJIDSGSA-N 0 0 473.595 4.169 40 5 JIBBRN Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000408660111 570000060 /nfs/dbraw/zinc/00/00/60/570000060.db2.gz WHSGQSFPOCEFQJ-OAHLLOKOSA-N 0 0 491.887 4.481 40 5 JIBBRN Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(C)c1Br ZINC000408661735 570001133 /nfs/dbraw/zinc/00/11/33/570001133.db2.gz HIGRFFFKTTZVGG-UHFFFAOYSA-N 0 0 492.326 4.265 40 5 JIBBRN O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1 ZINC000408664460 570003206 /nfs/dbraw/zinc/00/32/06/570003206.db2.gz QXUQEJSKSYIULH-UHFFFAOYSA-N 0 0 454.266 4.192 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225551047 570004986 /nfs/dbraw/zinc/00/49/86/570004986.db2.gz VIBGFPREANRVLY-NQIIRXRSSA-N 0 0 471.554 4.013 40 5 JIBBRN CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225556141 570005402 /nfs/dbraw/zinc/00/54/02/570005402.db2.gz WSLJYVHSAOLFAR-INIZCTEOSA-N 0 0 463.987 4.423 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225609535 570009179 /nfs/dbraw/zinc/00/91/79/570009179.db2.gz IWGIVAQKHOFFQL-OXQOHEQNSA-N 0 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CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000409151212 570149167 /nfs/dbraw/zinc/14/91/67/570149167.db2.gz GZHZRISREJMWRM-FQEVSTJZSA-N 0 0 482.566 4.064 40 5 JIBBRN O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)c2cccnc12 ZINC000409175925 570156786 /nfs/dbraw/zinc/15/67/86/570156786.db2.gz DXCDDUZJGRAVQJ-UHFFFAOYSA-N 0 0 486.278 4.050 40 5 JIBBRN Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)C(C)C)cc1 ZINC000409175822 570156848 /nfs/dbraw/zinc/15/68/48/570156848.db2.gz VIQMJMVCYIUXLJ-NRFANRHFSA-N 0 0 496.593 4.198 40 5 JIBBRN COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 ZINC000260917897 570163973 /nfs/dbraw/zinc/16/39/73/570163973.db2.gz JQJLDLXKSROAEC-UZFJHSOTSA-N 0 0 480.546 4.410 40 5 JIBBRN CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000409213708 570171258 /nfs/dbraw/zinc/17/12/58/570171258.db2.gz SRPQGBJWAKLEAY-NWRYFCBHSA-N 0 0 457.464 4.160 40 5 JIBBRN 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CCOc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000408574090 570205377 /nfs/dbraw/zinc/20/53/77/570205377.db2.gz USHRDVUPHWRJSC-FQEVSTJZSA-N 0 0 474.539 4.110 40 5 JIBBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000408583244 570207199 /nfs/dbraw/zinc/20/71/99/570207199.db2.gz SUOGLRVKKPUHKX-UHFFFAOYSA-N 0 0 461.931 4.478 40 5 JIBBRN COc1c(NC(=O)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3OC)cc2)cccc1[N+](=O)[O-] ZINC000001738750 194132847 /nfs/dbraw/zinc/13/28/47/194132847.db2.gz MIXIHDVGSHRARB-UHFFFAOYSA-N 0 0 466.406 4.025 40 5 JIBBRN Cc1ccc(C)c(Nc2c(C(=O)N3CC(=O)Nc4ccccc43)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000004256178 194386183 /nfs/dbraw/zinc/38/61/83/194386183.db2.gz LKSIUXHDJAWWOH-UHFFFAOYSA-N 0 0 461.434 4.462 40 5 JIBBRN CCCCCN1c2nc3ccccc3n2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)OCC)C1=O ZINC000020675589 195200490 /nfs/dbraw/zinc/20/04/90/195200490.db2.gz PLMRMSSJVLRUEU-SFTDATJTSA-N 0 0 450.495 4.250 40 5 JIBBRN 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COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 ZINC000008759075 554660932 /nfs/dbraw/zinc/66/09/32/554660932.db2.gz VUYMRSUAYJUVMQ-UHFFFAOYSA-N 0 0 465.285 4.147 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1[N+](=O)[O-] ZINC000008831255 554721661 /nfs/dbraw/zinc/72/16/61/554721661.db2.gz JOCCDIQJSGRYOD-UHFFFAOYSA-N 0 0 466.910 4.417 40 5 JIBBRN COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000008833186 554730048 /nfs/dbraw/zinc/73/00/48/554730048.db2.gz NQBUMAWHWNGPNS-UHFFFAOYSA-N 0 0 483.575 4.454 40 5 JIBBRN CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000008894424 554783685 /nfs/dbraw/zinc/78/36/85/554783685.db2.gz KORXUGJSAZKOQR-UHFFFAOYSA-N 0 0 490.545 4.335 40 5 JIBBRN Cc1ccc(C(O)=C2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915309 554808850 /nfs/dbraw/zinc/80/88/50/554808850.db2.gz QROPNDQWOQPCBZ-WOIUINJBSA-N 0 0 489.406 4.267 40 5 JIBBRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)cc1 ZINC000009062374 554879925 /nfs/dbraw/zinc/87/99/25/554879925.db2.gz OFUFPZKHDCEJRN-UHFFFAOYSA-N 0 0 479.474 4.006 40 5 JIBBRN CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000009064786 554883541 /nfs/dbraw/zinc/88/35/41/554883541.db2.gz ICOFMVLLPHUULA-UHFFFAOYSA-N 0 0 455.540 4.060 40 5 JIBBRN COc1ccc(-c2nsc3c2ncnc3SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000013510936 555482741 /nfs/dbraw/zinc/48/27/41/555482741.db2.gz YYLNYLJDKGIYOY-UHFFFAOYSA-N 0 0 453.505 4.401 40 5 JIBBRN O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000013633044 555543187 /nfs/dbraw/zinc/54/31/87/555543187.db2.gz KYOBZUKKRTXMRQ-KRWDZBQOSA-N 0 0 479.364 4.455 40 5 JIBBRN COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000013668771 555558140 /nfs/dbraw/zinc/55/81/40/555558140.db2.gz GJMMRICEUSWRLS-SFHVURJKSA-N 0 0 495.557 4.085 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000013679729 555571628 /nfs/dbraw/zinc/57/16/28/555571628.db2.gz PTUDSDFPMVIRIQ-ZDUSSCGKSA-N 0 0 472.350 4.082 40 5 JIBBRN O=C(CNC(=O)c1ccc(Br)cc1)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010040042 555605013 /nfs/dbraw/zinc/60/50/13/555605013.db2.gz PTJJHDGIBISIOQ-QFIPXVFZSA-N 0 0 497.301 4.255 40 5 JIBBRN COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000010119919 555631814 /nfs/dbraw/zinc/63/18/14/555631814.db2.gz KKZZHEHLTYQXDB-UHFFFAOYSA-N 0 0 479.522 4.012 40 5 JIBBRN COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1Br ZINC000014009717 555669380 /nfs/dbraw/zinc/66/93/80/555669380.db2.gz HFLCQWXJTXDCNI-UHFFFAOYSA-N 0 0 489.145 4.255 40 5 JIBBRN Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014272105 555768807 /nfs/dbraw/zinc/76/88/07/555768807.db2.gz DLUFYJOYKFKLSJ-UHFFFAOYSA-N 0 0 459.462 4.195 40 5 JIBBRN O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014274401 555776485 /nfs/dbraw/zinc/77/64/85/555776485.db2.gz HJQVBPUBYUFROQ-UHFFFAOYSA-N 0 0 476.514 4.458 40 5 JIBBRN CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OC ZINC000014276114 555782922 /nfs/dbraw/zinc/78/29/22/555782922.db2.gz GHGBSGALPCBQJQ-UHFFFAOYSA-N 0 0 499.593 4.459 40 5 JIBBRN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000011582419 555788196 /nfs/dbraw/zinc/78/81/96/555788196.db2.gz PXQIWNKHRHOWMU-VABKMULXSA-N 0 0 459.458 4.045 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2cccc(Cl)c2)cc1 ZINC000014411417 555810567 /nfs/dbraw/zinc/81/05/67/555810567.db2.gz OGMUZQRLHHQLPX-UHFFFAOYSA-N 0 0 489.937 4.399 40 5 JIBBRN COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000021580578 555852511 /nfs/dbraw/zinc/85/25/11/555852511.db2.gz LFPVDZBUJTXBTC-UHFFFAOYSA-N 0 0 473.489 4.236 40 5 JIBBRN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000015372926 555901360 /nfs/dbraw/zinc/90/13/60/555901360.db2.gz HCMWVQMXFGYOOL-UHFFFAOYSA-N 0 0 483.908 4.490 40 5 JIBBRN CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2s1 ZINC000022564310 555935369 /nfs/dbraw/zinc/93/53/69/555935369.db2.gz MVCCSKIQCRAGAR-UHFFFAOYSA-N 0 0 457.537 4.378 40 5 JIBBRN Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022566864 555936204 /nfs/dbraw/zinc/93/62/04/555936204.db2.gz FEJSYDCFORIUJM-UHFFFAOYSA-N 0 0 459.462 4.195 40 5 JIBBRN O=C(CSc1n[nH]c(-c2ccccc2O)n1)N(Cc1cccs1)c1cccc([N+](=O)[O-])c1 ZINC000012482534 555985740 /nfs/dbraw/zinc/98/57/40/555985740.db2.gz BGSUEAWTFAQNTL-UHFFFAOYSA-N 0 0 467.532 4.473 40 5 JIBBRN COc1ccc([C@H]2S/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 ZINC000017219265 556242411 /nfs/dbraw/zinc/24/24/11/556242411.db2.gz JNXJZXZGCWSPOU-WNRWPCNTSA-N 0 0 475.526 4.492 40 5 JIBBRN 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CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000409175550 570156676 /nfs/dbraw/zinc/15/66/76/570156676.db2.gz SMQKHBYQGXIRKX-UHFFFAOYSA-N 0 0 477.930 4.178 40 5 JIBBRN Cc1c(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000260842682 570160158 /nfs/dbraw/zinc/16/01/58/570160158.db2.gz QMBAPQNHUZYNIS-SFHVURJKSA-N 0 0 481.574 4.403 40 5 JIBBRN CC[C@H](NC(=O)[C@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 ZINC000260915021 570163756 /nfs/dbraw/zinc/16/37/56/570163756.db2.gz CFSPIUCJFNJELT-GOTSBHOMSA-N 0 0 473.595 4.286 40 5 JIBBRN CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OCC)c1[N+](=O)[O-] ZINC000261363239 570167838 /nfs/dbraw/zinc/16/78/38/570167838.db2.gz QFEFZYVPUASSNR-FQEVSTJZSA-O 0 0 470.531 4.014 40 5 JIBBRN O=C(CN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O)Nc1ccccc1F ZINC000409215203 570171983 /nfs/dbraw/zinc/17/19/83/570171983.db2.gz YLVGPUPHUDDPIB-YVLHZVERSA-N 0 0 484.827 4.179 40 5 JIBBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409215354 570172076 /nfs/dbraw/zinc/17/20/76/570172076.db2.gz ZNTDKITWLFCOTF-SXGWCWSVSA-N 0 0 492.307 4.041 40 5 JIBBRN COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000409243359 570182989 /nfs/dbraw/zinc/18/29/89/570182989.db2.gz VWCKTLWTAOOSDC-DEDYPNTBSA-N 0 0 458.492 4.255 40 5 JIBBRN CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000409253502 570186525 /nfs/dbraw/zinc/18/65/25/570186525.db2.gz VFTBSNBUJUMESL-GZTJUZNOSA-N 0 0 460.284 4.239 40 5 JIBBRN Cn1c2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408527735 570186544 /nfs/dbraw/zinc/18/65/44/570186544.db2.gz FLRBUPGMAGYHJZ-IDUWFGFVSA-N 0 0 493.328 4.329 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C ZINC000408535173 570189726 /nfs/dbraw/zinc/18/97/26/570189726.db2.gz VADXWXBADNORCP-UHFFFAOYSA-N 0 0 497.573 4.092 40 5 JIBBRN COc1ccc(-c2nc(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)n[nH]2)cc1 ZINC000408545472 570192813 /nfs/dbraw/zinc/19/28/13/570192813.db2.gz RBVGWYXBOSVZLI-UHFFFAOYSA-N 0 0 454.295 4.426 40 5 JIBBRN Cc1ccc(CN(c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)S(C)(=O)=O)cc1 ZINC000409314403 570199839 /nfs/dbraw/zinc/19/98/39/570199839.db2.gz GBFOZRVDNSFTQS-UHFFFAOYSA-N 0 0 453.520 4.430 40 5 JIBBRN COc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccc(OC)c(Br)c2)cc1 ZINC000408573503 570205215 /nfs/dbraw/zinc/20/52/15/570205215.db2.gz SZJLTZOESCTERG-SFHVURJKSA-N 0 0 479.356 4.466 40 5 JIBBRN Cc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2c1C ZINC000000914264 193964334 /nfs/dbraw/zinc/96/43/34/193964334.db2.gz IJVNWLGNWGRZIL-UHFFFAOYSA-N 0 0 477.542 4.444 40 5 JIBBRN COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc([N+](=O)[O-])cc5)nc4nc3C2)cc1 ZINC000020671571 195198400 /nfs/dbraw/zinc/19/84/00/195198400.db2.gz FBZNXZFWALOZKD-INIZCTEOSA-N 0 0 461.503 4.246 40 5 JIBBRN CC1=C(C(=O)NCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCc2ccccc2)=C(C)N1 ZINC000020806619 195228667 /nfs/dbraw/zinc/22/86/67/195228667.db2.gz CMTOKSOROIDCMJ-UHFFFAOYSA-N 0 0 496.567 4.462 40 5 JIBBRN COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000021579824 195317141 /nfs/dbraw/zinc/31/71/41/195317141.db2.gz ZXUXGKOXMWFPBR-UHFFFAOYSA-N 0 0 494.935 4.472 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)cc1[N+](=O)[O-] ZINC000021595442 195317811 /nfs/dbraw/zinc/31/78/11/195317811.db2.gz WWBRUKYUOWCMNX-UHFFFAOYSA-N 0 0 469.304 4.251 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O ZINC000224854924 195468272 /nfs/dbraw/zinc/46/82/72/195468272.db2.gz FXYCZDVWVULMQZ-UHFFFAOYSA-N 0 0 482.562 4.074 40 5 JIBBRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1cccc(C(F)(F)F)c1 ZINC000102920976 130392203 /nfs/dbraw/zinc/39/22/03/130392203.db2.gz XRMRBWGRRFSCNG-MWAVMZGNSA-N 0 0 498.461 4.167 40 5 JIBBRN CCOC(=O)C(CCc1ccccc1[N+](=O)[O-])(CCc1ccccc1[N+](=O)[O-])C(=O)OCC ZINC000004403874 520426652 /nfs/dbraw/zinc/42/66/52/520426652.db2.gz OXTFSMADTQOBPO-UHFFFAOYSA-N 0 0 458.467 4.181 40 5 JIBBRN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)Cc1cccs1 ZINC000013424265 521751567 /nfs/dbraw/zinc/75/15/67/521751567.db2.gz ZWINXVLMWBYCKI-UHFFFAOYSA-N 0 0 459.505 4.246 40 5 JIBBRN Cc1cc(C)c(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c(Br)c1 ZINC000016267139 524307204 /nfs/dbraw/zinc/30/72/04/524307204.db2.gz MXRUKNLDNONYNP-UHFFFAOYSA-N 0 0 482.762 4.355 40 5 JIBBRN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000016383980 527606478 /nfs/dbraw/zinc/60/64/78/527606478.db2.gz XJZOGARRBZTSMH-FNORWQNLSA-N 0 0 451.266 4.172 40 5 JIBBRN Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000942748 553877532 /nfs/dbraw/zinc/87/75/32/553877532.db2.gz YNXXYPLUQPAUNA-DEOSSOPVSA-N 0 0 493.541 4.018 40 5 JIBBRN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@@H](O)c1ccccc1 ZINC000008792129 554685336 /nfs/dbraw/zinc/68/53/36/554685336.db2.gz GDRABFAOTRAMGK-CRICUBBOSA-N 0 0 477.520 4.209 40 5 biogenic JIBBRN CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000008831415 554722289 /nfs/dbraw/zinc/72/22/89/554722289.db2.gz QKQYKLIZBDYFIZ-UHFFFAOYSA-N 0 0 469.567 4.306 40 5 JIBBRN Cc1c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cccc1[N+](=O)[O-] ZINC000008896602 554786502 /nfs/dbraw/zinc/78/65/02/554786502.db2.gz KVALNSUHEUAJCE-GFCCVEGCSA-N 0 0 474.608 4.341 40 5 JIBBRN CN(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000009062412 554879845 /nfs/dbraw/zinc/87/98/45/554879845.db2.gz XULZBNKCNIGBHN-UHFFFAOYSA-N 0 0 472.461 4.215 40 5 JIBBRN O=C(CCC(=O)c1ccccc1)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000009062390 554879938 /nfs/dbraw/zinc/87/99/38/554879938.db2.gz GTADABSQWLDJOR-UHFFFAOYSA-N 0 0 485.456 4.499 40 5 JIBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]23)C1O ZINC000009312648 555088789 /nfs/dbraw/zinc/08/87/89/555088789.db2.gz AQFFXOYAXIQCIY-VPBXCIAMSA-N 0 0 479.492 4.302 40 5 JIBBRN CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000019929414 555546423 /nfs/dbraw/zinc/54/64/23/555546423.db2.gz SVGCVZOAFGJATM-UHFFFAOYSA-N 0 0 491.957 4.198 40 5 JIBBRN CCN(c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(=O)(=O)c1ccccc1 ZINC000019937943 555554949 /nfs/dbraw/zinc/55/49/49/555554949.db2.gz XWDNOZWIHXWSBB-UHFFFAOYSA-N 0 0 469.519 4.136 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 ZINC000013680213 555572657 /nfs/dbraw/zinc/57/26/57/555572657.db2.gz SFJFZJIHOSVXAW-UHFFFAOYSA-N 0 0 486.377 4.391 40 5 JIBBRN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccccc3I)nc21 ZINC000010010543 555593019 /nfs/dbraw/zinc/59/30/19/555593019.db2.gz GKBKSYIKXLSCCY-UHFFFAOYSA-N 0 0 455.233 4.070 40 5 JIBBRN CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013845319 555633641 /nfs/dbraw/zinc/63/36/41/555633641.db2.gz NWOGQQPSURXVPH-UHFFFAOYSA-N 0 0 477.930 4.178 40 5 JIBBRN O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000020153228 555671852 /nfs/dbraw/zinc/67/18/52/555671852.db2.gz DRHCMDCZYCZXOV-UHFFFAOYSA-N 0 0 480.546 4.464 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(Cl)c1 ZINC000014269094 555757679 /nfs/dbraw/zinc/75/76/79/555757679.db2.gz MFOBTANEZNRJDX-UHFFFAOYSA-N 0 0 453.351 4.047 40 5 JIBBRN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000014273358 555773071 /nfs/dbraw/zinc/77/30/71/555773071.db2.gz MIOCKIYAHYTOJR-UHFFFAOYSA-N 0 0 464.909 4.463 40 5 JIBBRN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000014831568 555840490 /nfs/dbraw/zinc/84/04/90/555840490.db2.gz PVDAWWVXIGNURP-GIDUJCDVSA-N 0 0 467.503 4.446 40 5 JIBBRN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1 ZINC000022278877 555916777 /nfs/dbraw/zinc/91/67/77/555916777.db2.gz BDUQJDDMFGYLDR-UHFFFAOYSA-N 0 0 479.436 4.448 40 5 JIBBRN Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022566845 555936141 /nfs/dbraw/zinc/93/61/41/555936141.db2.gz BCIWVRSSWSKKEJ-UHFFFAOYSA-N 0 0 459.462 4.195 40 5 JIBBRN COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000022578707 555939267 /nfs/dbraw/zinc/93/92/67/555939267.db2.gz IMMHQAMHYUVNQM-UHFFFAOYSA-N 0 0 467.326 4.102 40 5 JIBBRN CSc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCCCC1 ZINC000026116890 556246612 /nfs/dbraw/zinc/24/66/12/556246612.db2.gz LRLMSJJNIFWTCQ-UHFFFAOYSA-N 0 0 469.972 4.397 40 5 JIBBRN COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc([N+](=O)[O-])cc5)nc4nc3C2)cc1OC ZINC000019816505 556383076 /nfs/dbraw/zinc/38/30/76/556383076.db2.gz IAEPUDOAHJBYKL-INIZCTEOSA-N 0 0 491.529 4.255 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019820487 556389913 /nfs/dbraw/zinc/38/99/13/556389913.db2.gz UVAXZSREBREIAA-DNQXCXABSA-N 0 0 484.512 4.303 40 5 JIBBRN CCOC(=O)N1[C@H](c2ccc([N+](=O)[O-])cc2)N2[C@H](C(c3ccccc3)=NC2(C)C)N1C(=O)OCC ZINC000031671594 556401796 /nfs/dbraw/zinc/40/17/96/556401796.db2.gz UYISKVGFDIRBAZ-RTWAWAEBSA-N 0 0 481.509 4.306 40 5 JIBBRN O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C(O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 ZINC000008691773 569592975 /nfs/dbraw/zinc/59/29/75/569592975.db2.gz GGFOEEAMEYXTMC-LQWHRVPQSA-N 0 0 493.369 4.302 40 5 JIBBRN O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000035271962 569679344 /nfs/dbraw/zinc/67/93/44/569679344.db2.gz XRXPKOIOMGATSY-UHFFFAOYSA-N 0 0 484.921 4.393 40 5 JIBBRN O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000072230010 569700751 /nfs/dbraw/zinc/70/07/51/569700751.db2.gz MTYJPUHAYAUPGD-HSZRJFAPSA-N 0 0 467.909 4.419 40 5 JIBBRN O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000096791732 569743076 /nfs/dbraw/zinc/74/30/76/569743076.db2.gz XUFBQHDQWQSUOO-HBMCJLEFSA-N 0 0 467.840 4.438 40 5 JIBBRN O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000039760929 569811608 /nfs/dbraw/zinc/81/16/08/569811608.db2.gz BGFIMVVLQGGVBQ-UHFFFAOYSA-N 0 0 474.389 4.058 40 5 JIBBRN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)cc1 ZINC000039772401 569811850 /nfs/dbraw/zinc/81/18/50/569811850.db2.gz WJHHJJVPPOTYMW-UHFFFAOYSA-N 0 0 479.474 4.006 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1 ZINC000106711437 569854999 /nfs/dbraw/zinc/85/49/99/569854999.db2.gz WXQZONXSCNBDCU-DHDCSXOGSA-N 0 0 462.281 4.032 40 5 JIBBRN Cc1c(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1Br ZINC000138798179 569866445 /nfs/dbraw/zinc/86/64/45/569866445.db2.gz YUUQEFFGTQLKPQ-UHFFFAOYSA-N 0 0 492.326 4.265 40 5 JIBBRN 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CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1Br ZINC000006878402 554559798 /nfs/dbraw/zinc/55/97/98/554559798.db2.gz WQFODBNPILCINU-UHFFFAOYSA-N 0 0 492.355 4.375 40 5 JIBBRN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)Nc1ccccc1C(N)=O ZINC000008792168 554685398 /nfs/dbraw/zinc/68/53/98/554685398.db2.gz GCMDBJFCWVEPFE-HNNXBMFYSA-N 0 0 476.492 4.097 40 5 biogenic JIBBRN O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000008831788 554723750 /nfs/dbraw/zinc/72/37/50/554723750.db2.gz JEDRLSZHLDWTJY-UHFFFAOYSA-N 0 0 456.842 4.379 40 5 JIBBRN O=C(CCC(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009062410 554879857 /nfs/dbraw/zinc/87/98/57/554879857.db2.gz MJOUAFINBPOMTO-UHFFFAOYSA-N 0 0 485.456 4.499 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000009412001 555178923 /nfs/dbraw/zinc/17/89/23/555178923.db2.gz KCPCMULNQZKOGI-VXNXHJTFSA-N 0 0 473.485 4.435 40 5 JIBBRN COc1ccccc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013503781 555461860 /nfs/dbraw/zinc/46/18/60/555461860.db2.gz IPJDIMKCKHEWJY-DEOSSOPVSA-N 0 0 477.569 4.007 40 5 JIBBRN Cc1c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000010128791 555634587 /nfs/dbraw/zinc/63/45/87/555634587.db2.gz VPLZTVXOWNLJOB-HXUWFJFHSA-N 0 0 473.938 4.085 40 5 JIBBRN Cc1ccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)c(C)c1 ZINC000013879488 555638283 /nfs/dbraw/zinc/63/82/83/555638283.db2.gz HGCPYSDTRFNSOG-UHFFFAOYSA-N 0 0 461.931 4.303 40 5 JIBBRN O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020142920 555663784 /nfs/dbraw/zinc/66/37/84/555663784.db2.gz OXCFVILCJFZSFS-UHFFFAOYSA-N 0 0 457.870 4.089 40 5 JIBBRN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000013997907 555668312 /nfs/dbraw/zinc/66/83/12/555668312.db2.gz YAJOYBGMNQZDST-UHFFFAOYSA-N 0 0 470.463 4.173 40 5 JIBBRN Cc1cc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1-c1ccc(CO)o1 ZINC000020153190 555671802 /nfs/dbraw/zinc/67/18/02/555671802.db2.gz MDYLBHOBPMNZRW-UHFFFAOYSA-N 0 0 480.546 4.383 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 ZINC000010691847 555732949 /nfs/dbraw/zinc/73/29/49/555732949.db2.gz RYLPLKBVUYDWPS-UHFFFAOYSA-N 0 0 472.350 4.082 40 5 JIBBRN CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000014269909 555760625 /nfs/dbraw/zinc/76/06/25/555760625.db2.gz UPPSNJCZNWJJRY-UHFFFAOYSA-N 0 0 455.540 4.060 40 5 JIBBRN Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000014272694 555770824 /nfs/dbraw/zinc/77/08/24/555770824.db2.gz CZPYIAXXCBTUKF-UHFFFAOYSA-N 0 0 472.505 4.034 40 5 JIBBRN COc1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1[N+](=O)[O-] ZINC000014272871 555771350 /nfs/dbraw/zinc/77/13/50/555771350.db2.gz IZNCLURPBWYXEZ-UHFFFAOYSA-N 0 0 460.078 4.389 40 5 JIBBRN CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000014274770 555777888 /nfs/dbraw/zinc/77/78/88/555777888.db2.gz WRHCKRJGJKWWDC-UHFFFAOYSA-N 0 0 488.591 4.049 40 5 JIBBRN O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccccc1[N+](=O)[O-] ZINC000014275973 555782547 /nfs/dbraw/zinc/78/25/47/555782547.db2.gz QBZXFABSURDZTE-UHFFFAOYSA-N 0 0 495.220 4.345 40 5 JIBBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 ZINC000014291029 555791925 /nfs/dbraw/zinc/79/19/25/555791925.db2.gz HWHIQZLMAIURAR-RMKNXTFCSA-N 0 0 480.908 4.456 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000014409785 555809786 /nfs/dbraw/zinc/80/97/86/555809786.db2.gz GFCHSRVISIKULL-UHFFFAOYSA-N 0 0 462.329 4.367 40 5 JIBBRN COc1ccc(-c2noc(CN(C(=O)COc3ccc([N+](=O)[O-])c(C)c3)C3CCCC3)n2)cc1 ZINC000022257456 555905310 /nfs/dbraw/zinc/90/53/10/555905310.db2.gz AEZPWRCRTOOYCX-UHFFFAOYSA-N 0 0 466.494 4.312 40 5 JIBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 ZINC000022278246 555916001 /nfs/dbraw/zinc/91/60/01/555916001.db2.gz FHJJWWXALHSSMV-UHFFFAOYSA-N 0 0 479.436 4.448 40 5 JIBBRN CC[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 ZINC000022313614 555920596 /nfs/dbraw/zinc/92/05/96/555920596.db2.gz AYXBLCUSSINHHK-HSZRJFAPSA-N 0 0 483.546 4.066 40 5 JIBBRN Cc1ccc([C@H](C)NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000022313599 555920635 /nfs/dbraw/zinc/92/06/35/555920635.db2.gz SFIIMMADGLUUPX-IBGZPJMESA-N 0 0 467.547 4.284 40 5 JIBBRN Cc1cc2sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc2cc1Cl ZINC000016284260 556132779 /nfs/dbraw/zinc/13/27/79/556132779.db2.gz TZKXMLIAWIDCGZ-UHFFFAOYSA-N 0 0 451.873 4.201 40 5 JIBBRN COc1cccc(N2C(=O)[C@@H]3[C@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@@H]3C2=O)c1 ZINC000018211360 556311262 /nfs/dbraw/zinc/31/12/62/556311262.db2.gz WFWHOMVDKSSNJY-FSSWDIPSSA-N 0 0 479.876 4.308 40 5 JIBBRN O=C(CSc1nnc(-n2cccc2)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000028534884 556335175 /nfs/dbraw/zinc/33/51/75/556335175.db2.gz HWYVQPRWVBKFMP-UHFFFAOYSA-N 0 0 454.899 4.350 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019820491 556389970 /nfs/dbraw/zinc/38/99/70/556389970.db2.gz UVAXZSREBREIAA-RPWUZVMVSA-N 0 0 484.512 4.303 40 5 JIBBRN O=C(NC(=S)Nc1c2nsnc2ccc1Cl)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000057315938 569597378 /nfs/dbraw/zinc/59/73/78/569597378.db2.gz UPZNEJXGXZHOJZ-UHFFFAOYSA-N 0 0 476.971 4.370 40 5 JIBBRN CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000059294434 569602531 /nfs/dbraw/zinc/60/25/31/569602531.db2.gz PGIPSUHQBMFJQX-UHFFFAOYSA-N 0 0 499.999 4.405 40 5 JIBBRN CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 ZINC000033771922 569634188 /nfs/dbraw/zinc/63/41/88/569634188.db2.gz ANFHCDCDKXLNEI-UHFFFAOYSA-N 0 0 485.518 4.120 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000033911452 569637510 /nfs/dbraw/zinc/63/75/10/569637510.db2.gz TUVIACLWIODXFI-NGSHPTGOSA-N 0 0 479.492 4.302 40 5 JIBBRN CN1CCN(c2cc(NC(=O)c3ccc(Br)cc3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229363 569700630 /nfs/dbraw/zinc/70/06/30/569700630.db2.gz HFZMWOWGFTUVSL-UHFFFAOYSA-N 0 0 453.724 4.015 40 5 JIBBRN CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035883603 569720040 /nfs/dbraw/zinc/72/00/40/569720040.db2.gz KYWHEGPNHHAKID-XVWGUNQUSA-N 0 0 462.893 4.019 40 5 JIBBRN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1NC(=O)C(Cl)(Cl)Cl ZINC000039766943 569811791 /nfs/dbraw/zinc/81/17/91/569811791.db2.gz FGQHXSQQBHOVRZ-UHFFFAOYSA-N 0 0 470.656 4.206 40 5 JIBBRN COc1ccc([C@@H]2C3SC(=S)N=C3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]32)cc1 ZINC000137974166 569865585 /nfs/dbraw/zinc/86/55/85/569865585.db2.gz JVDKEMULXKCWNZ-YQQAZPJKSA-N 0 0 485.568 4.144 40 5 JIBBRN CCc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 ZINC000197463258 569873663 /nfs/dbraw/zinc/87/36/63/569873663.db2.gz BKLVRIKUTAMEKN-UHFFFAOYSA-N 0 0 453.520 4.300 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223088959 569899114 /nfs/dbraw/zinc/89/91/14/569899114.db2.gz HIBRNLCWPGBILW-SJORKVTESA-N 0 0 461.559 4.299 40 5 JIBBRN COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C(C)C ZINC000223365109 569908987 /nfs/dbraw/zinc/90/89/87/569908987.db2.gz ACPASPXJUAKREV-GOSISDBHSA-N 0 0 491.610 4.459 40 5 JIBBRN COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000223467944 569912297 /nfs/dbraw/zinc/91/22/97/569912297.db2.gz NANYPGPPQAJKQH-UHFFFAOYSA-N 0 0 481.958 4.003 40 5 JIBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 ZINC000223472731 569912501 /nfs/dbraw/zinc/91/25/01/569912501.db2.gz HNZHTSAEGOSOCW-XZOQPEGZSA-N 0 0 456.531 4.348 40 5 JIBBRN CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223788267 569923348 /nfs/dbraw/zinc/92/33/48/569923348.db2.gz BKUAOAFYFJUUGW-HXUWFJFHSA-N 0 0 491.972 4.359 40 5 JIBBRN C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224090407 569932960 /nfs/dbraw/zinc/93/29/60/569932960.db2.gz ASDKMASHUINREO-HNNXBMFYSA-N 0 0 476.371 4.232 40 5 JIBBRN CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224270305 569938714 /nfs/dbraw/zinc/93/87/14/569938714.db2.gz DHICYUKIKVTFND-FQEVSTJZSA-N 0 0 463.987 4.425 40 5 JIBBRN CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224432397 569944402 /nfs/dbraw/zinc/94/44/02/569944402.db2.gz KXCMESIXEANUKK-SFHVURJKSA-N 0 0 498.363 4.233 40 5 JIBBRN CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224576774 569949189 /nfs/dbraw/zinc/94/91/89/569949189.db2.gz BIGIYZMDBADKDU-AREMUKBSSA-N 0 0 489.572 4.312 40 5 JIBBRN CCc1ccc(CC)c(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000224685300 569953555 /nfs/dbraw/zinc/95/35/55/569953555.db2.gz XHSKAPMWPSTMGO-UHFFFAOYSA-N 0 0 481.574 4.231 40 5 JIBBRN COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1CN(c1ccc(F)cc1)S(C)(=O)=O ZINC000224763468 569956592 /nfs/dbraw/zinc/95/65/92/569956592.db2.gz WTQAFZZZVRJZMX-UHFFFAOYSA-N 0 0 487.509 4.269 40 5 JIBBRN C[C@H](CNC(=O)c1ccc(CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1)c1ccccc1 ZINC000224821934 569959208 /nfs/dbraw/zinc/95/92/08/569959208.db2.gz RJNLZAXPSRPKQL-GOSISDBHSA-N 0 0 467.547 4.095 40 5 JIBBRN COc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NC2CCCCC2)c1 ZINC000224933290 569963937 /nfs/dbraw/zinc/96/39/37/569963937.db2.gz TZMIDMXXFFXMCU-GOSISDBHSA-N 0 0 453.539 4.012 40 5 JIBBRN CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224941186 569964212 /nfs/dbraw/zinc/96/42/12/569964212.db2.gz MIRFFFHEFBELDH-AWEZNQCLSA-N 0 0 498.363 4.233 40 5 JIBBRN 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O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)Nc1ccc2c(c1)OCO2 ZINC000008792146 554685377 /nfs/dbraw/zinc/68/53/77/554685377.db2.gz NCFRCWULVZYMPU-UHFFFAOYSA-N 0 0 463.449 4.338 40 5 biogenic JIBBRN CC(C)OCCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792299 554685535 /nfs/dbraw/zinc/68/55/35/554685535.db2.gz SHPVBBZRZIRMKU-QGZVFWFLSA-N 0 0 457.530 4.291 40 5 biogenic JIBBRN CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000008831199 554721628 /nfs/dbraw/zinc/72/16/28/554721628.db2.gz RRVHKBBSXRFASY-UHFFFAOYSA-N 0 0 460.519 4.326 40 5 JIBBRN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008835427 554734372 /nfs/dbraw/zinc/73/43/72/554734372.db2.gz HIMDKZUESHWCQT-UHFFFAOYSA-N 0 0 498.546 4.354 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]23)C1O ZINC000009045801 554870163 /nfs/dbraw/zinc/87/01/63/554870163.db2.gz TUVIACLWIODXFI-VPBXCIAMSA-N 0 0 479.492 4.302 40 5 JIBBRN COc1ccc2nc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1 ZINC000009064650 554883074 /nfs/dbraw/zinc/88/30/74/554883074.db2.gz GFBWONKSXHIIJD-UHFFFAOYSA-N 0 0 471.564 4.330 40 5 JIBBRN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009142379 554935462 /nfs/dbraw/zinc/93/54/62/554935462.db2.gz RITHVVFWBUOQQX-UHFFFAOYSA-N 0 0 458.721 4.455 40 5 JIBBRN CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000009310344 555085974 /nfs/dbraw/zinc/08/59/74/555085974.db2.gz LRGNXJUZLSZDPR-UCQKPKSFSA-N 0 0 473.510 4.343 40 5 JIBBRN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)cc1C ZINC000019856869 555517940 /nfs/dbraw/zinc/51/79/40/555517940.db2.gz AZTWWFOCHONWLU-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000013680936 555573478 /nfs/dbraw/zinc/57/34/78/555573478.db2.gz ZFXBNIOXTIHSRD-CYBMUJFWSA-N 0 0 472.350 4.082 40 5 JIBBRN CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nn12 ZINC000010010267 555592196 /nfs/dbraw/zinc/59/21/96/555592196.db2.gz LTLRSEMBWVGOGK-UHFFFAOYSA-N 0 0 458.887 4.238 40 5 JIBBRN CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000010010477 555592752 /nfs/dbraw/zinc/59/27/52/555592752.db2.gz GMTTWIMZHZZGOS-UHFFFAOYSA-N 0 0 468.897 4.429 40 5 JIBBRN COc1cc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)cc(OC)c1OC ZINC000010120284 555632906 /nfs/dbraw/zinc/63/29/06/555632906.db2.gz GMJAIEUAVDTLCV-UHFFFAOYSA-N 0 0 479.445 4.446 40 5 JIBBRN Cc1cccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)c1C ZINC000014126326 555697116 /nfs/dbraw/zinc/69/71/16/555697116.db2.gz OYSKEYIVYZQKJZ-UHFFFAOYSA-N 0 0 461.931 4.303 40 5 JIBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccc2c(Cl)cccc12 ZINC000014269012 555757470 /nfs/dbraw/zinc/75/74/70/555757470.db2.gz NXWNBKGKPFKGGE-UHFFFAOYSA-N 0 0 454.939 4.238 40 5 JIBBRN CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000014269946 555760718 /nfs/dbraw/zinc/76/07/18/555760718.db2.gz NKFFHJLYGYMCQJ-UHFFFAOYSA-N 0 0 470.551 4.279 40 5 JIBBRN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1[N+](=O)[O-] ZINC000014270582 555763105 /nfs/dbraw/zinc/76/31/05/555763105.db2.gz RDNGQYGTXXBIEN-UHFFFAOYSA-N 0 0 463.475 4.242 40 5 JIBBRN COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1[N+](=O)[O-] ZINC000014270634 555763314 /nfs/dbraw/zinc/76/33/14/555763314.db2.gz FEECVNZPKBWXDK-UHFFFAOYSA-N 0 0 462.487 4.216 40 5 JIBBRN CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000014271571 555766681 /nfs/dbraw/zinc/76/66/81/555766681.db2.gz WTPWVKJBCXMFEF-GFCCVEGCSA-N 0 0 460.581 4.033 40 5 JIBBRN CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)c(C)c3)nn12 ZINC000014273965 555775370 /nfs/dbraw/zinc/77/53/70/555775370.db2.gz AJOJNJDCTJLTEU-UHFFFAOYSA-N 0 0 481.563 4.067 40 5 JIBBRN COc1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000014274376 555776542 /nfs/dbraw/zinc/77/65/42/555776542.db2.gz WMILYNCFOQFHFM-UHFFFAOYSA-N 0 0 478.958 4.383 40 5 JIBBRN O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1)c1ccco1 ZINC000014274734 555777971 /nfs/dbraw/zinc/77/79/71/555777971.db2.gz RJOMBDDFJLDLMJ-UHFFFAOYSA-N 0 0 479.518 4.167 40 5 JIBBRN Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014278492 555788784 /nfs/dbraw/zinc/78/87/84/555788784.db2.gz WKKYOGGFNVRJRN-UHFFFAOYSA-N 0 0 492.923 4.379 40 5 JIBBRN CC[C@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000022257445 555905267 /nfs/dbraw/zinc/90/52/67/555905267.db2.gz MSYWEBHMRGBVDX-INIZCTEOSA-N 0 0 454.483 4.168 40 5 JIBBRN O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000017112510 556217684 /nfs/dbraw/zinc/21/76/84/556217684.db2.gz DNHIPCVCHGGQRF-WWZJJOFDSA-N 0 0 497.507 4.232 40 5 JIBBRN COc1ccc([C@@H]2S/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 ZINC000017219261 556242425 /nfs/dbraw/zinc/24/24/25/556242425.db2.gz JNXJZXZGCWSPOU-DIXABZHVSA-N 0 0 475.526 4.492 40 5 JIBBRN C[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)C(=O)[C@@H]2C1 ZINC000017986922 556274137 /nfs/dbraw/zinc/27/41/37/556274137.db2.gz HNFJLCRNUKHINH-DOPJRALCSA-N 0 0 484.892 4.214 40 5 JIBBRN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000018213113 556311539 /nfs/dbraw/zinc/31/15/39/556311539.db2.gz TVXUPODSUZCLEI-FSSWDIPSSA-N 0 0 479.876 4.308 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019820710 556390478 /nfs/dbraw/zinc/39/04/78/556390478.db2.gz LAGCNVVLOOVMAM-ZEQRLZLVSA-N 0 0 484.512 4.303 40 5 JIBBRN O=c1/c(=C\c2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000059596143 569607091 /nfs/dbraw/zinc/60/70/91/569607091.db2.gz BITIPMBWHRFQJY-XXMKCSCWSA-N 0 0 483.524 4.366 40 5 JIBBRN Cc1ccc(Cn2c3cc([N+](=O)[O-])c(N4CCOCC4)cc3n(Cc3ccc(C)cc3)c2=O)cc1 ZINC000059639049 569607210 /nfs/dbraw/zinc/60/72/10/569607210.db2.gz VSOMLWMGZBUFAK-UHFFFAOYSA-N 0 0 472.545 4.261 40 5 JIBBRN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl ZINC000033621365 569629015 /nfs/dbraw/zinc/62/90/15/569629015.db2.gz IFQNNTZCQUHBBD-UHFFFAOYSA-N 0 0 451.822 4.066 40 5 JIBBRN O=C(c1cccc2c(Cl)cccc12)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000033664304 569630210 /nfs/dbraw/zinc/63/02/10/569630210.db2.gz RIDCSFRQQPYYLE-UHFFFAOYSA-N 0 0 480.952 4.200 40 5 JIBBRN O=C(C1=C2C(O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000033889534 569637004 /nfs/dbraw/zinc/63/70/04/569637004.db2.gz IPWIVXRFWXSEAS-CJRSTVEYSA-N 0 0 483.455 4.132 40 5 JIBBRN CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000034763228 569658088 /nfs/dbraw/zinc/65/80/88/569658088.db2.gz MECIIWUMSBVIIL-UHFFFAOYSA-N 0 0 455.540 4.441 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000034828941 569663002 /nfs/dbraw/zinc/66/30/02/569663002.db2.gz HLVVZPHZYFUMCT-INIZCTEOSA-N 0 0 482.566 4.045 40 5 JIBBRN CCOc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC ZINC000035045820 569674028 /nfs/dbraw/zinc/67/40/28/569674028.db2.gz UAXLYMFGUMBVPT-UHFFFAOYSA-N 0 0 456.236 4.249 40 5 JIBBRN COc1ccc(S(=O)(=O)Oc2cc(C)nn2-c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-] ZINC000035686169 569706888 /nfs/dbraw/zinc/70/68/88/569706888.db2.gz FJTVZAUMENBOSS-UHFFFAOYSA-N 0 0 458.279 4.172 40 5 JIBBRN O=C(COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000100553186 569764337 /nfs/dbraw/zinc/76/43/37/569764337.db2.gz LTRTUORHXGPHGQ-UHFFFAOYSA-N 0 0 467.346 4.243 40 5 JIBBRN O=C1[C@@H]2[C@H](c3cccs3)N(c3ccc(Cl)cc3)O[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100634063 569765972 /nfs/dbraw/zinc/76/59/72/569765972.db2.gz YTBKTEVAVYLOSN-QYZOEREBSA-N 0 0 455.879 4.361 40 5 JIBBRN Cc1nn(Cc2ccc(Br)cc2)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000036612228 569777792 /nfs/dbraw/zinc/77/77/92/569777792.db2.gz AEQZOHFQUQDAFK-UHFFFAOYSA-N 0 0 455.268 4.020 40 5 JIBBRN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101166464 569785661 /nfs/dbraw/zinc/78/56/61/569785661.db2.gz JOMCFRDCHSYCOG-FKBYEOEOSA-N 0 0 495.875 4.014 40 5 JIBBRN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n31)c1ccccc1CC2 ZINC000040033059 569814424 /nfs/dbraw/zinc/81/44/24/569814424.db2.gz AIRVQBFCLPWKRJ-SJJVXOANSA-N 0 0 495.560 4.236 40 5 JIBBRN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1F ZINC000102768248 569823455 /nfs/dbraw/zinc/82/34/55/569823455.db2.gz YPBYBVVATNWJDL-HBMCJLEFSA-N 0 0 467.840 4.438 40 5 JIBBRN COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1I ZINC000106727549 569855235 /nfs/dbraw/zinc/85/52/35/569855235.db2.gz TXBRLQOXKLMSNI-SXGWCWSVSA-N 0 0 496.282 4.445 40 5 JIBBRN O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000166170333 569868040 /nfs/dbraw/zinc/86/80/40/569868040.db2.gz BCJUNQRAKNSGCJ-ZDQFFALBSA-N 0 0 465.534 4.227 40 5 JIBBRN O=c1/c(=C\c2cccs2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000166177601 569868087 /nfs/dbraw/zinc/86/80/87/569868087.db2.gz HDNIZPLJSLQENT-YJADQXIJSA-N 0 0 471.563 4.288 40 5 JIBBRN O=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000211525943 569876200 /nfs/dbraw/zinc/87/62/00/569876200.db2.gz QACLRJPMZWOVOE-NLRVBDNBSA-N 0 0 495.539 4.196 40 5 JIBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222636862 569887492 /nfs/dbraw/zinc/88/74/92/569887492.db2.gz GDPVKYVKLVDZSM-ZDUSSCGKSA-N 0 0 470.378 4.298 40 5 JIBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222636807 569887535 /nfs/dbraw/zinc/88/75/35/569887535.db2.gz GDPVKYVKLVDZSM-CYBMUJFWSA-N 0 0 470.378 4.298 40 5 JIBBRN Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 ZINC000222750623 569890244 /nfs/dbraw/zinc/89/02/44/569890244.db2.gz DENFRBBDLFBAIG-SFHVURJKSA-N 0 0 457.596 4.468 40 5 JIBBRN C[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 ZINC000223162271 569901552 /nfs/dbraw/zinc/90/15/52/569901552.db2.gz PUSQISQTGPFBDB-GOSISDBHSA-N 0 0 479.558 4.156 40 5 JIBBRN CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223307708 569906763 /nfs/dbraw/zinc/90/67/63/569906763.db2.gz FSTQDNCGCARGPX-FQEVSTJZSA-N 0 0 471.554 4.013 40 5 JIBBRN C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224054646 569931822 /nfs/dbraw/zinc/93/18/22/569931822.db2.gz INGMKEYALOFWGL-MRXNPFEDSA-N 0 0 461.559 4.299 40 5 JIBBRN CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224568759 569948887 /nfs/dbraw/zinc/94/88/87/569948887.db2.gz ANZICKORTSTGMW-QFIPXVFZSA-N 0 0 453.539 4.012 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O ZINC000224857127 569960480 /nfs/dbraw/zinc/96/04/80/569960480.db2.gz OGUNOFZYOVQDAJ-UHFFFAOYSA-N 0 0 459.568 4.180 40 5 JIBBRN CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224911601 569963061 /nfs/dbraw/zinc/96/30/61/569963061.db2.gz NARSWFMOLRUEEX-HSZRJFAPSA-N 0 0 487.622 4.416 40 5 JIBBRN CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224914913 569963272 /nfs/dbraw/zinc/96/32/72/569963272.db2.gz VHWGQWZWPGOITE-CQSZACIVSA-N 0 0 452.338 4.388 40 5 JIBBRN COc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NC2CCCCC2)c1 ZINC000224933244 569963949 /nfs/dbraw/zinc/96/39/49/569963949.db2.gz TZMIDMXXFFXMCU-SFHVURJKSA-N 0 0 453.539 4.012 40 5 JIBBRN CCOc1c(I)cc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1OC ZINC000408620372 569977781 /nfs/dbraw/zinc/97/77/81/569977781.db2.gz MCXILOCARBZHIM-UHFFFAOYSA-N 0 0 456.236 4.167 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000225433935 569996739 /nfs/dbraw/zinc/99/67/39/569996739.db2.gz NEMWWFXPRITYRQ-UHFFFAOYSA-N 0 0 483.546 4.439 40 5 JIBBRN Cc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1=O ZINC000408657519 569998372 /nfs/dbraw/zinc/99/83/72/569998372.db2.gz UKQMFXOJCBPBQD-LJQANCHMSA-N 0 0 474.469 4.475 40 5 JIBBRN C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000408658420 569998900 /nfs/dbraw/zinc/99/89/00/569998900.db2.gz VALXACAPERJICL-JSNMRZPZSA-N 0 0 483.908 4.052 40 5 JIBBRN O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccccc1 ZINC000225512691 570001288 /nfs/dbraw/zinc/00/12/88/570001288.db2.gz DOUPAKTUYZAKNA-LOSJGSFVSA-N 0 0 498.568 4.392 40 5 JIBBRN Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000408666984 570005008 /nfs/dbraw/zinc/00/50/08/570005008.db2.gz IMYPFANHTMTTLY-UHFFFAOYSA-N 0 0 487.818 4.476 40 5 JIBBRN CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225596390 570008601 /nfs/dbraw/zinc/00/86/01/570008601.db2.gz CSTMATUCAHGOOX-AWEZNQCLSA-N 0 0 452.338 4.386 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225609574 570009186 /nfs/dbraw/zinc/00/91/86/570009186.db2.gz IWGIVAQKHOFFQL-UZLBHIALSA-N 0 0 491.972 4.358 40 5 JIBBRN COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)c(C)c2)cc1 ZINC000408674602 570009223 /nfs/dbraw/zinc/00/92/23/570009223.db2.gz CDEZCHGHMDPCRM-UHFFFAOYSA-N 0 0 485.518 4.039 40 5 JIBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 ZINC000408676664 570010775 /nfs/dbraw/zinc/01/07/75/570010775.db2.gz BCKWBEWAEZYNJY-UAOJZALGSA-N 0 0 455.898 4.227 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225636305 570011319 /nfs/dbraw/zinc/01/13/19/570011319.db2.gz MYGYLGNVEITQRX-OXQOHEQNSA-N 0 0 491.972 4.358 40 5 JIBBRN 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4.103 40 5 JIBBRN Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cccc1[N+](=O)[O-] ZINC000408701284 570021762 /nfs/dbraw/zinc/02/17/62/570021762.db2.gz VMDBBYSLGLBQII-UHFFFAOYSA-N 0 0 451.932 4.374 40 5 JIBBRN CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc5c(cc(C)cc5C)n4c3=O)o2)c([N+](=O)[O-])c1 ZINC000408720712 570026554 /nfs/dbraw/zinc/02/65/54/570026554.db2.gz CQXDOPAXVWVFJI-MTJSOVHGSA-N 0 0 489.509 4.419 40 5 JIBBRN CN(c1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225987844 570031197 /nfs/dbraw/zinc/03/11/97/570031197.db2.gz OBGSBKPNPRPRIZ-UHFFFAOYSA-N 0 0 459.911 4.255 40 5 JIBBRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000408907488 570071270 /nfs/dbraw/zinc/07/12/70/570071270.db2.gz PDQQMUJOCRFBIQ-UHFFFAOYSA-N 0 0 476.308 4.410 40 5 JIBBRN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000408917761 570075897 /nfs/dbraw/zinc/07/58/97/570075897.db2.gz AWQBOKMHSVEMTM-NFJKTXFASA-N 0 0 460.873 4.351 40 5 JIBBRN CC[C@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000409003474 570096983 /nfs/dbraw/zinc/09/69/83/570096983.db2.gz SGWCABXEJDIKJS-CYFREDJKSA-N 0 0 459.546 4.369 40 5 JIBBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000409014794 570100685 /nfs/dbraw/zinc/10/06/85/570100685.db2.gz KBTVCQPWEWUUQG-BXUJETTOSA-N 0 0 456.476 4.162 40 5 JIBBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O ZINC000409018674 570102282 /nfs/dbraw/zinc/10/22/82/570102282.db2.gz XPGPEQYNWVLXTB-JSJZUPIVSA-N 0 0 450.856 4.496 40 5 JIBBRN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1 ZINC000409023876 570103857 /nfs/dbraw/zinc/10/38/57/570103857.db2.gz LUEWTGKDVIBQTR-YBFXNURJSA-N 0 0 480.864 4.348 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccc(Cl)c2)cc1 ZINC000409025996 570104387 /nfs/dbraw/zinc/10/43/87/570104387.db2.gz DACKUJHWTHUHAI-UHFFFAOYSA-N 0 0 459.911 4.391 40 5 JIBBRN Cc1ccccc1CSCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000409026246 570104472 /nfs/dbraw/zinc/10/44/72/570104472.db2.gz JUMACKFMIZHYQR-UHFFFAOYSA-N 0 0 499.614 4.148 40 5 JIBBRN COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000409026551 570104579 /nfs/dbraw/zinc/10/45/79/570104579.db2.gz SAAVFMSGNIGJMP-UHFFFAOYSA-N 0 0 499.545 4.063 40 5 JIBBRN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1[N+](=O)[O-] ZINC000409042559 570107917 /nfs/dbraw/zinc/10/79/17/570107917.db2.gz NHPPQZMLCLFEDF-SIQOOTDXSA-N 0 0 482.492 4.265 40 5 JIBBRN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409132612 570140935 /nfs/dbraw/zinc/14/09/35/570140935.db2.gz JNGCEQKRRGOFOP-MRXNPFEDSA-N 0 0 482.566 4.045 40 5 JIBBRN Cc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1C ZINC000409147938 570147905 /nfs/dbraw/zinc/14/79/05/570147905.db2.gz WXKMHBREVMWVIN-NRFANRHFSA-N 0 0 496.593 4.198 40 5 JIBBRN Cc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1C ZINC000409147939 570147920 /nfs/dbraw/zinc/14/79/20/570147920.db2.gz WXKMHBREVMWVIN-OAQYLSRUSA-N 0 0 496.593 4.198 40 5 JIBBRN CC[C@H](OC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000409171948 570155155 /nfs/dbraw/zinc/15/51/55/570155155.db2.gz FGWBVQFVSKTXIT-FQEVSTJZSA-N 0 0 453.472 4.246 40 5 JIBBRN Cc1s/c(=N\C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(C)c1-c1ccc(Br)cc1 ZINC000409193610 570162713 /nfs/dbraw/zinc/16/27/13/570162713.db2.gz HTWUCPTUSFPQMM-ZZEZOPTASA-N 0 0 477.296 4.382 40 5 JIBBRN O=[N+]([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 ZINC000260911803 570163397 /nfs/dbraw/zinc/16/33/97/570163397.db2.gz DEPHWWICOFVFKO-VOQZNFBZSA-N 0 0 450.520 4.401 40 5 JIBBRN CC[C@@H](NC(=O)[C@H](C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 ZINC000260912412 570163549 /nfs/dbraw/zinc/16/35/49/570163549.db2.gz AXJJCGWVLHGSEG-HTAPYJJXSA-N 0 0 473.595 4.204 40 5 JIBBRN Cc1cc(I)cc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000409204187 570166728 /nfs/dbraw/zinc/16/67/28/570166728.db2.gz CXRFKUAJFBNXJV-UHFFFAOYSA-N 0 0 488.665 4.265 40 5 JIBBRN CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261363277 570167909 /nfs/dbraw/zinc/16/79/09/570167909.db2.gz QPCNWAAAFNMOEK-QHCPKHFHSA-O 0 0 490.521 4.249 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(C)cc2)cc1 ZINC000409267753 570188704 /nfs/dbraw/zinc/18/87/04/570188704.db2.gz WDSBIUNVKPSETM-UHFFFAOYSA-N 0 0 483.546 4.444 40 5 JIBBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)c(C)c2)cc1 ZINC000408562531 570201855 /nfs/dbraw/zinc/20/18/55/570201855.db2.gz QSCMRXQIVNPMOZ-UHFFFAOYSA-N 0 0 469.519 4.338 40 5 JIBBRN COc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2cc(Br)ccc2OC)cc1 ZINC000408565073 570203014 /nfs/dbraw/zinc/20/30/14/570203014.db2.gz BCCUPYOXFDBFAP-SFHVURJKSA-N 0 0 479.356 4.466 40 5 JIBBRN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408567254 570203988 /nfs/dbraw/zinc/20/39/88/570203988.db2.gz QRBXGMYTXFTQIJ-FBQMUFCQSA-N 0 0 473.529 4.186 40 5 JIBBRN Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nn12 ZINC000408572561 570205021 /nfs/dbraw/zinc/20/50/21/570205021.db2.gz KBDNYDWJWWPIDB-UHFFFAOYSA-N 0 0 463.523 4.312 40 5 JIBBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000408583135 570207189 /nfs/dbraw/zinc/20/71/89/570207189.db2.gz RUHFBTCFNBTXKJ-UHFFFAOYSA-N 0 0 477.930 4.178 40 5 JIBBRN O=C(NN1C(=O)c2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000001438626 194120441 /nfs/dbraw/zinc/12/04/41/194120441.db2.gz OIMNDRIMRFNDLJ-LJQANCHMSA-N 0 0 467.279 4.269 40 5 JIBBRN COc1ccc(C(=O)c2noc(-c3ccc([N+](=O)[O-])cc3)c2S(=O)(=O)c2ccccc2)cc1 ZINC000003848929 194364562 /nfs/dbraw/zinc/36/45/62/194364562.db2.gz YOGCMAHKYIAPPF-UHFFFAOYSA-N 0 0 464.455 4.322 40 5 JIBBRN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(Br)c3ccccc3C2c2ccccc21 ZINC000009056356 194513557 /nfs/dbraw/zinc/51/35/57/194513557.db2.gz ZPZKWWDBBHMJLQ-ZRDDSIGQSA-N 0 0 475.298 4.498 40 5 JIBBRN CCCCCN1c2nc3ccccc3n2[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)OCC)C1=O ZINC000020675953 195200467 /nfs/dbraw/zinc/20/04/67/195200467.db2.gz XWFLNBXDDOZEQB-RTWAWAEBSA-N 0 0 450.495 4.250 40 5 JIBBRN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000020798664 195226492 /nfs/dbraw/zinc/22/64/92/195226492.db2.gz HTTUXASJSJIZNV-LJQANCHMSA-N 0 0 451.479 4.040 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc2c3c(cccc31)CC2)S(C)(=O)=O ZINC000224832523 195463690 /nfs/dbraw/zinc/46/36/90/195463690.db2.gz VYPWAQTVYLNHHY-UHFFFAOYSA-N 0 0 483.546 4.040 40 5 JIBBRN CCOc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000027915209 521029787 /nfs/dbraw/zinc/02/97/87/521029787.db2.gz FXOXYSOXVKGDQD-UHFFFAOYSA-N 0 0 470.503 4.160 40 5 JIBBRN CCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1cccc(NC(C)=O)c1 ZINC000019929462 523224522 /nfs/dbraw/zinc/22/45/22/523224522.db2.gz ILFTXCDFPVDSII-UHFFFAOYSA-N 0 0 468.539 4.179 40 5 JIBBRN COc1ccc(-n2c(=O)c3ccc4c5ccc6c(=O)[nH]c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)cc1 ZINC000005387000 523308278 /nfs/dbraw/zinc/30/82/78/523308278.db2.gz OURAFCLGFLACQM-UHFFFAOYSA-N 0 0 496.478 4.487 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]23)C1O ZINC000008836924 526076674 /nfs/dbraw/zinc/07/66/74/526076674.db2.gz HWJLUUFLOUQPQJ-CGBRIMPHSA-N 0 0 479.492 4.176 40 5 JIBBRN COc1cccc(OCc2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)o2)c1 ZINC000019927427 526237167 /nfs/dbraw/zinc/23/71/67/526237167.db2.gz OTOPNPNAVZMAKZ-UHFFFAOYSA-N 0 0 480.296 4.303 40 5 JIBBRN O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000012495780 527078842 /nfs/dbraw/zinc/07/88/42/527078842.db2.gz XJLUUVMDZAFFCS-UHFFFAOYSA-N 0 0 460.519 4.222 40 5 JIBBRN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC000000738591 553776339 /nfs/dbraw/zinc/77/63/39/553776339.db2.gz OXAMAGKHLYSVCQ-UHFFFAOYSA-N 0 0 458.518 4.426 40 5 JIBBRN Cc1ccc(C(=O)OCCN2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1OCc1ccccc1 ZINC000005011298 554485404 /nfs/dbraw/zinc/48/54/04/554485404.db2.gz SBAUGCTWCMOARS-UHFFFAOYSA-N 0 0 475.545 4.461 40 5 JIBBRN CCCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792222 554685519 /nfs/dbraw/zinc/68/55/19/554685519.db2.gz ZHPVTSKZTUDGDM-OAHLLOKOSA-N 0 0 473.529 4.293 40 5 biogenic JIBBRN CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000008831344 554722101 /nfs/dbraw/zinc/72/21/01/554722101.db2.gz KUHBQDADVMIQJR-UHFFFAOYSA-N 0 0 469.304 4.197 40 5 JIBBRN CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000008898201 554788668 /nfs/dbraw/zinc/78/86/68/554788668.db2.gz ROMJLDSCTJWKLT-UHFFFAOYSA-N 0 0 499.980 4.387 40 5 JIBBRN COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1OC ZINC000008972042 554844209 /nfs/dbraw/zinc/84/42/09/554844209.db2.gz GGDLLVHIXFVNHN-RCTAOEEJSA-N 0 0 457.486 4.089 40 5 JIBBRN CC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009062404 554879892 /nfs/dbraw/zinc/87/98/92/554879892.db2.gz GYCAEZMBTDBZJA-UHFFFAOYSA-N 0 0 486.444 4.108 40 5 JIBBRN COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000019856588 555516591 /nfs/dbraw/zinc/51/65/91/555516591.db2.gz YBQIMYSTKLFBCM-UHFFFAOYSA-N 0 0 499.545 4.063 40 5 JIBBRN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000019868707 555523361 /nfs/dbraw/zinc/52/33/61/555523361.db2.gz IDOXCZMZWAVIQL-UHFFFAOYSA-N 0 0 490.340 4.221 40 5 JIBBRN Cc1cc(C)c(NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 ZINC000019927883 555542804 /nfs/dbraw/zinc/54/28/04/555542804.db2.gz FOIYYCRHJNAHDI-UHFFFAOYSA-N 0 0 462.329 4.490 40 5 JIBBRN COc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1-c1ccc(CO)o1 ZINC000020153369 555672402 /nfs/dbraw/zinc/67/24/02/555672402.db2.gz NSPMWOPXYGWLMB-UHFFFAOYSA-N 0 0 496.545 4.083 40 5 JIBBRN COc1c(F)c(F)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c(F)c1F ZINC000014277378 555785648 /nfs/dbraw/zinc/78/56/48/555785648.db2.gz PSHNMXSQPQKYEK-UHFFFAOYSA-N 0 0 496.461 4.113 40 5 JIBBRN CC[C@@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000022257502 555905349 /nfs/dbraw/zinc/90/53/49/555905349.db2.gz SAWRCAMRFFXSGB-MRXNPFEDSA-N 0 0 484.509 4.177 40 5 JIBBRN Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1-c1nc2ncccc2o1 ZINC000022566859 555936147 /nfs/dbraw/zinc/93/61/47/555936147.db2.gz AJVQADGZJRRMGG-UHFFFAOYSA-N 0 0 459.462 4.195 40 5 JIBBRN O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022746908 555951458 /nfs/dbraw/zinc/95/14/58/555951458.db2.gz HHBJRYVCGXXVBH-UHFFFAOYSA-N 0 0 488.875 4.230 40 5 JIBBRN CC1=NC(=S)N[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000027061704 556273106 /nfs/dbraw/zinc/27/31/06/556273106.db2.gz OOUQRLJBAVZTMK-QFIPXVFZSA-N 0 0 477.546 4.192 40 5 JIBBRN O=[N+]([O-])c1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 ZINC000032640720 556463428 /nfs/dbraw/zinc/46/34/28/556463428.db2.gz JDVQDGFBIYJXBI-SJORKVTESA-N 0 0 472.375 4.177 40 5 JIBBRN CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O ZINC000008722225 569598863 /nfs/dbraw/zinc/59/88/63/569598863.db2.gz ZPFVBAXBVXZCTB-RGVLZGJSSA-N 0 0 465.487 4.197 40 5 JIBBRN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000059678016 569607426 /nfs/dbraw/zinc/60/74/26/569607426.db2.gz SQURCHUCWJGZML-XSZPGNIMSA-N 0 0 483.524 4.366 40 5 JIBBRN O=c1/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)sc2nc3ccccc3n12 ZINC000033323553 569623591 /nfs/dbraw/zinc/62/35/91/569623591.db2.gz AYJRENWXPIUMOM-ZDLGFXPLSA-N 0 0 468.288 4.388 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034828940 569663005 /nfs/dbraw/zinc/66/30/05/569663005.db2.gz HLVVZPHZYFUMCT-MRXNPFEDSA-N 0 0 482.566 4.045 40 5 JIBBRN O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000101882245 569807327 /nfs/dbraw/zinc/80/73/27/569807327.db2.gz MSGHTQFMJZREGQ-TXPKVOOTSA-N 0 0 481.408 4.020 40 5 JIBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc(Cl)c(Cl)c1 ZINC000107773240 569857357 /nfs/dbraw/zinc/85/73/57/569857357.db2.gz VNPQGTRGSZDIEF-UHFFFAOYSA-N 0 0 473.769 4.392 40 5 JIBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000138775460 569866409 /nfs/dbraw/zinc/86/64/09/569866409.db2.gz PTJHMGOMAJLQSC-MDASCCDHSA-N 0 0 455.898 4.227 40 5 JIBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000139053309 569866910 /nfs/dbraw/zinc/86/69/10/569866910.db2.gz QYHWKFMHXZUJPZ-VOBQZIQPSA-N 0 0 455.898 4.227 40 5 JIBBRN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Br)c1O ZINC000214980102 569877071 /nfs/dbraw/zinc/87/70/71/569877071.db2.gz RWKPNNXMZUEPSU-OVCLIPMQSA-N 0 0 465.281 4.308 40 5 JIBBRN CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222460298 569884442 /nfs/dbraw/zinc/88/44/42/569884442.db2.gz RKOLQDBTWNDKCO-JOCHJYFZSA-N 0 0 457.596 4.468 40 5 JIBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222607614 569886885 /nfs/dbraw/zinc/88/68/85/569886885.db2.gz CLTYJNZZVSWLLZ-NRFANRHFSA-N 0 0 461.559 4.299 40 5 JIBBRN CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222733308 569889789 /nfs/dbraw/zinc/88/97/89/569889789.db2.gz WQUMUFFJURAJJM-ZDUSSCGKSA-N 0 0 470.378 4.298 40 5 JIBBRN CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223047186 569897702 /nfs/dbraw/zinc/89/77/02/569897702.db2.gz IJVFFHJYZTZKGA-IBGZPJMESA-N 0 0 457.596 4.470 40 5 JIBBRN CC[C@@H](NC(=O)[C@@H](C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 ZINC000223115355 569899855 /nfs/dbraw/zinc/89/98/55/569899855.db2.gz AXJJCGWVLHGSEG-VGOFRKELSA-N 0 0 473.595 4.204 40 5 JIBBRN CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223425508 569910937 /nfs/dbraw/zinc/91/09/37/569910937.db2.gz YZXWENDYVRLBGH-GOSISDBHSA-N 0 0 473.595 4.170 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 ZINC000223509581 569914002 /nfs/dbraw/zinc/91/40/02/569914002.db2.gz ZHNPHUSELYTIMZ-XZOQPEGZSA-N 0 0 456.531 4.348 40 5 JIBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 ZINC000223549510 569915614 /nfs/dbraw/zinc/91/56/14/569915614.db2.gz ZVAXKVUYQXZYGO-DHIUTWEWSA-N 0 0 456.531 4.348 40 5 JIBBRN CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000223980251 569929328 /nfs/dbraw/zinc/92/93/28/569929328.db2.gz FGNDNTBZGOACRH-RUZDIDTESA-N 0 0 459.546 4.304 40 5 JIBBRN C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224125355 569933959 /nfs/dbraw/zinc/93/39/59/569933959.db2.gz DEBVBBXEKIFFBM-HNNXBMFYSA-N 0 0 476.371 4.232 40 5 JIBBRN CCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1CN(C)S(=O)(=O)c1ccccc1 ZINC000224815438 569958881 /nfs/dbraw/zinc/95/88/81/569958881.db2.gz JUBMDEARCGLIBC-UHFFFAOYSA-N 0 0 469.519 4.067 40 5 JIBBRN CCC1(CC)C[C@@H](NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c2ccccc2O1 ZINC000225032086 569970490 /nfs/dbraw/zinc/97/04/90/569970490.db2.gz SGXWQBDYXSZYBL-OAQYLSRUSA-N 0 0 489.594 4.340 40 5 JIBBRN CC[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 ZINC000225165506 569979440 /nfs/dbraw/zinc/97/94/40/569979440.db2.gz WDHLZASFUBLSEI-QHCPKHFHSA-N 0 0 497.573 4.375 40 5 JIBBRN CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225165044 569979520 /nfs/dbraw/zinc/97/95/20/569979520.db2.gz UJJAGVXRGANFJC-QFIPXVFZSA-N 0 0 457.596 4.470 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)cc1 ZINC000408624395 569979733 /nfs/dbraw/zinc/97/97/33/569979733.db2.gz TZGJKJKMLCGWDO-UHFFFAOYSA-N 0 0 483.546 4.132 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1cc(Cl)ccc1OC ZINC000408637688 569987571 /nfs/dbraw/zinc/98/75/71/569987571.db2.gz MZMZTHSBPDCIAH-UHFFFAOYSA-N 0 0 477.930 4.275 40 5 JIBBRN CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2CC[C@H](C)C[C@@H]2C1=O ZINC000408643215 569990115 /nfs/dbraw/zinc/99/01/15/569990115.db2.gz FUZQBLBHVNVCAZ-HAFPXEGZSA-N 0 0 477.517 4.035 40 5 JIBBRN CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225354477 569992608 /nfs/dbraw/zinc/99/26/08/569992608.db2.gz JHAZXDHTYNXYIC-QHCPKHFHSA-N 0 0 451.567 4.436 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225423081 569996164 /nfs/dbraw/zinc/99/61/64/569996164.db2.gz DKTUKZKSUDFCII-RTBURBONSA-N 0 0 457.596 4.203 40 5 JIBBRN CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000408664366 570003157 /nfs/dbraw/zinc/00/31/57/570003157.db2.gz QHXKKUIFVSSYGS-UHFFFAOYSA-N 0 0 492.326 4.210 40 5 JIBBRN O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)Nc1ccc([N+](=O)[O-])cc1 ZINC000408664477 570003264 /nfs/dbraw/zinc/00/32/64/570003264.db2.gz QYPAHGRZSZPMHA-UHFFFAOYSA-N 0 0 498.717 4.301 40 5 JIBBRN O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000408669046 570006297 /nfs/dbraw/zinc/00/62/97/570006297.db2.gz VWPWOXVJCRBUBW-UHFFFAOYSA-N 0 0 454.266 4.192 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C ZINC000408678646 570011372 /nfs/dbraw/zinc/01/13/72/570011372.db2.gz UHLKBEKYZRIFAG-UHFFFAOYSA-N 0 0 455.492 4.030 40 5 JIBBRN CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2C1 ZINC000408680804 570012445 /nfs/dbraw/zinc/01/24/45/570012445.db2.gz GTJWKEXARSAFGF-WOJBJXKFSA-N 0 0 453.882 4.147 40 5 JIBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21 ZINC000408683513 570013278 /nfs/dbraw/zinc/01/32/78/570013278.db2.gz LMXKMNQTTQUTOG-VOBQZIQPSA-N 0 0 453.882 4.003 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000408684735 570013552 /nfs/dbraw/zinc/01/35/52/570013552.db2.gz NWKFCBLCRAALPO-UHFFFAOYSA-N 0 0 480.820 4.010 40 5 JIBBRN Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cccc1[N+](=O)[O-] ZINC000408700417 570021080 /nfs/dbraw/zinc/02/10/80/570021080.db2.gz FSEFTSKWAPFOBY-UHFFFAOYSA-N 0 0 451.932 4.230 40 5 JIBBRN COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4(c5ccc([N+](=O)[O-])cc5)CC4)cc32)cc1 ZINC000225989885 570031262 /nfs/dbraw/zinc/03/12/62/570031262.db2.gz RECIRBOAOLEUAM-UHFFFAOYSA-N 0 0 457.486 4.477 40 5 JIBBRN O=[N+]([O-])c1ccc2c(c1)[C@H]1Oc3ccc([N+](=O)[O-])cc3[C@H]3Oc4ccc([N+](=O)[O-])cc4[C@@H](O2)N13 ZINC000226319585 570037506 /nfs/dbraw/zinc/03/75/06/570037506.db2.gz VJUUKKWXCXXONU-NJDAHSKKSA-N 0 0 464.346 4.287 40 5 JIBBRN COc1ccc(C)cc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 ZINC000408999947 570096168 /nfs/dbraw/zinc/09/61/68/570096168.db2.gz DGBCRVXPPMSTMP-QFIPXVFZSA-N 0 0 463.490 4.388 40 5 JIBBRN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1[N+](=O)[O-] ZINC000409042558 570107855 /nfs/dbraw/zinc/10/78/55/570107855.db2.gz NHPPQZMLCLFEDF-QULSYZCUSA-N 0 0 482.492 4.265 40 5 JIBBRN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000409045705 570108667 /nfs/dbraw/zinc/10/86/67/570108667.db2.gz HEAZOIHXOCWANQ-ZOVQAKDCSA-N 0 0 468.465 4.091 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C ZINC000409054784 570111303 /nfs/dbraw/zinc/11/13/03/570111303.db2.gz NWSYHUWDFCCDPS-NRFANRHFSA-N 0 0 496.593 4.373 40 5 JIBBRN CCCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)NC1=S ZINC000409087180 570123547 /nfs/dbraw/zinc/12/35/47/570123547.db2.gz AYWJIQWCZXXKLJ-YVLHZVERSA-N 0 0 461.927 4.303 40 5 JIBBRN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000409090892 570124863 /nfs/dbraw/zinc/12/48/63/570124863.db2.gz RDZJIDKCYNPHQG-XDHOZWIPSA-N 0 0 460.446 4.003 40 5 JIBBRN CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C ZINC000409136554 570142490 /nfs/dbraw/zinc/14/24/90/570142490.db2.gz XIGLSUOHITXPSP-OAQYLSRUSA-N 0 0 496.593 4.144 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000409159978 570151648 /nfs/dbraw/zinc/15/16/48/570151648.db2.gz OQUDNRBXECAITP-OAQYLSRUSA-N 0 0 496.593 4.373 40 5 JIBBRN CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000409163696 570152787 /nfs/dbraw/zinc/15/27/87/570152787.db2.gz WNCPVZSDHCEZOY-HNNXBMFYSA-N 0 0 455.540 4.465 40 5 JIBBRN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000409166643 570153496 /nfs/dbraw/zinc/15/34/96/570153496.db2.gz FPBHWVNGMPWCGQ-OAQYLSRUSA-N 0 0 496.593 4.373 40 5 JIBBRN Cc1cccc(C)c1NC(=O)CSc1n[nH]c([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1 ZINC000409167550 570153744 /nfs/dbraw/zinc/15/37/44/570153744.db2.gz JBYOQOCFTOGLMG-IBGZPJMESA-N 0 0 482.566 4.188 40 5 JIBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(Cl)cc2)n[nH]1 ZINC000409171117 570154976 /nfs/dbraw/zinc/15/49/76/570154976.db2.gz ZDPGRCLNMWGPJL-GOSISDBHSA-N 0 0 488.957 4.224 40 5 JIBBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000409179674 570158478 /nfs/dbraw/zinc/15/84/78/570158478.db2.gz NDDRSWZAVRBMNW-FYJGNVAPSA-N 0 0 492.513 4.128 40 5 JIBBRN CC(C)c1cc(I)ccc1NC(=O)CSc1ccc([N+](=O)[O-])cn1 ZINC000409182137 570159619 /nfs/dbraw/zinc/15/96/19/570159619.db2.gz IGJXOYHSEIPTKA-UHFFFAOYSA-N 0 0 457.293 4.449 40 5 JIBBRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccccc1/C=C1/N=C(c2ccc3c(c2)OCO3)OC1=O ZINC000409195167 570163329 /nfs/dbraw/zinc/16/33/29/570163329.db2.gz RUBMYSAQPFPRFO-BDPZUMOYSA-N 0 0 484.420 4.287 40 5 JIBBRN O=C1N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1 ZINC000409201781 570165606 /nfs/dbraw/zinc/16/56/06/570165606.db2.gz XXBQIFOXRKKWSP-XDHOZWIPSA-N 0 0 460.402 4.388 40 5 JIBBRN CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-] ZINC000261363691 570168210 /nfs/dbraw/zinc/16/82/10/570168210.db2.gz VVQQBQXNGVNDGX-HXUWFJFHSA-O 0 0 470.531 4.014 40 5 JIBBRN Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O ZINC000409209870 570168987 /nfs/dbraw/zinc/16/89/87/570168987.db2.gz GMCFQMUOYXXOPL-SXGWCWSVSA-N 0 0 476.308 4.341 40 5 JIBBRN CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000409210458 570169463 /nfs/dbraw/zinc/16/94/63/570169463.db2.gz IUDYXPNSPILWJN-WOJGMQOQSA-N 0 0 487.490 4.170 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O)Nc1ccc2c(c1)OCO2 ZINC000409212659 570170560 /nfs/dbraw/zinc/17/05/60/570170560.db2.gz RIYQXTNNUJAULQ-XRVIQIRUSA-N 0 0 496.284 4.305 40 5 JIBBRN COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000409220030 570174076 /nfs/dbraw/zinc/17/40/76/570174076.db2.gz SUAIFLFEEFSEFL-FRKPEAEDSA-N 0 0 465.846 4.071 40 5 JIBBRN COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409228993 570176936 /nfs/dbraw/zinc/17/69/36/570176936.db2.gz IFTRLHSIJDODBO-UDWIEESQSA-N 0 0 459.458 4.275 40 5 JIBBRN COc1ccc(C)cc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccccc1 ZINC000409313501 570199642 /nfs/dbraw/zinc/19/96/42/570199642.db2.gz QBMROOIWQBJBBG-UHFFFAOYSA-N 0 0 469.519 4.054 40 5 JIBBRN COc1ccccc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000409314895 570199938 /nfs/dbraw/zinc/19/99/38/570199938.db2.gz SYRLOXVVPYXFJR-UHFFFAOYSA-N 0 0 469.519 4.054 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(C)cc2)cc1 ZINC000409330547 570203922 /nfs/dbraw/zinc/20/39/22/570203922.db2.gz BHBRSIUTSXUCGM-UHFFFAOYSA-N 0 0 469.519 4.054 40 5 JIBBRN COc1cc(Cl)c([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC ZINC000408572646 570204996 /nfs/dbraw/zinc/20/49/96/570204996.db2.gz RQBSUJNOEAUNKC-GOSISDBHSA-N 0 0 452.895 4.496 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000408585151 570207867 /nfs/dbraw/zinc/20/78/67/570207867.db2.gz BOGKJLBYVYTZFX-UHFFFAOYSA-N 0 0 467.547 4.084 40 5 JIBBRN O=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1 ZINC000001443697 194121980 /nfs/dbraw/zinc/12/19/80/194121980.db2.gz POWJXKQFJIWUKY-UHFFFAOYSA-N 0 0 473.942 4.206 40 5 JIBBRN COc1cccc(-n2c3nnc(SCc4ccc([N+](=O)[O-])cc4)n3c3ccccc3c2=O)c1 ZINC000003305280 194274692 /nfs/dbraw/zinc/27/46/92/194274692.db2.gz OSHZFFXSZWDJCE-UHFFFAOYSA-N 0 0 459.487 4.243 40 5 JIBBRN COc1cc([C@@H](C)OC(=O)[C@@H]2CSC(c3nc4ccc(O)cc4s3)=N2)c([N+](=O)[O-])cc1OC ZINC000009915662 195023136 /nfs/dbraw/zinc/02/31/36/195023136.db2.gz VGEMOUFKGRGCNZ-YGRLFVJLSA-N 0 0 489.531 4.094 40 5 in-vitro JIBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 ZINC000012643610 195072678 /nfs/dbraw/zinc/07/26/78/195072678.db2.gz OBWPIDCPTCLBMO-UHFFFAOYSA-N 0 0 454.899 4.416 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020802700 195227736 /nfs/dbraw/zinc/22/77/36/195227736.db2.gz JUPCMECQNDLHHS-LEWJYISDSA-N 0 0 450.495 4.106 40 5 JIBBRN CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)CC2)cc1 ZINC000021124235 195280266 /nfs/dbraw/zinc/28/02/66/195280266.db2.gz GXMXXGOXURNZSL-UHFFFAOYSA-N 0 0 488.544 4.137 40 5 JIBBRN COc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4C)n3c2cc1OC ZINC000012470141 523057950 /nfs/dbraw/zinc/05/79/50/523057950.db2.gz WZIPGQRHSXRBHD-UHFFFAOYSA-N 0 0 467.507 4.156 40 5 JIBBRN CCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000019928859 523223242 /nfs/dbraw/zinc/22/32/42/523223242.db2.gz LHSMWARZWGSNFH-UHFFFAOYSA-N 0 0 471.539 4.238 40 5 JIBBRN COc1ccccc1NC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000006177022 524600416 /nfs/dbraw/zinc/60/04/16/524600416.db2.gz ZQGSSNFCFTTZBV-UHFFFAOYSA-N 0 0 491.529 4.494 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000036307744 526213851 /nfs/dbraw/zinc/21/38/51/526213851.db2.gz FMGTUNYTVQMLOI-ZGXDEKTJSA-N 0 0 486.553 4.117 40 5 JIBBRN Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@H]1CCCO1 ZINC000000898369 553833082 /nfs/dbraw/zinc/83/30/82/553833082.db2.gz DCXQVOGCPZIUCY-QFBILLFUSA-N 0 0 467.551 4.460 40 5 JIBBRN Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@H]1CCCO1 ZINC000000898364 553833093 /nfs/dbraw/zinc/83/30/93/553833093.db2.gz DCXQVOGCPZIUCY-VQIMIIECSA-N 0 0 467.551 4.460 40 5 JIBBRN Cc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2c1C ZINC000000914420 553844060 /nfs/dbraw/zinc/84/40/60/553844060.db2.gz MRIYEONKOFIRII-UHFFFAOYSA-N 0 0 491.569 4.487 40 5 JIBBRN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1ccc(F)cc1 ZINC000008792425 554686005 /nfs/dbraw/zinc/68/60/05/554686005.db2.gz ZBMDIMAMEAQHMS-UHFFFAOYSA-N 0 0 451.457 4.426 40 5 biogenic JIBBRN COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCc6ccco6)ccc5n(c43)c(=O)c2c1OC ZINC000008792440 554686020 /nfs/dbraw/zinc/68/60/20/554686020.db2.gz QYTFSNORNAZCEY-HNNXBMFYSA-N 0 0 497.507 4.286 40 5 biogenic JIBBRN CCN1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000008832665 554727626 /nfs/dbraw/zinc/72/76/26/554727626.db2.gz ZVIRZBPSWCELFZ-UHFFFAOYSA-N 0 0 457.962 4.243 40 5 JIBBRN COc1ccc2c3nc(C(=O)NCCCOC(C)C)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878263 554773833 /nfs/dbraw/zinc/77/38/33/554773833.db2.gz CCJWIIRVMCMFQX-UHFFFAOYSA-N 0 0 473.529 4.154 40 5 biogenic JIBBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000008896514 554786311 /nfs/dbraw/zinc/78/63/11/554786311.db2.gz VUMYNBWSFDJFHO-GFCCVEGCSA-N 0 0 490.607 4.042 40 5 JIBBRN O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000009062406 554879912 /nfs/dbraw/zinc/87/99/12/554879912.db2.gz GXWJICRUXMFQHU-UHFFFAOYSA-N 0 0 474.389 4.058 40 5 JIBBRN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnnn3C3CCCCC3)c3ccc(F)cc3)CC2)cc1 ZINC000013503738 555461559 /nfs/dbraw/zinc/46/15/59/555461559.db2.gz PTRDIZIZLVWTRF-QHCPKHFHSA-N 0 0 465.533 4.137 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013541225 555489263 /nfs/dbraw/zinc/48/92/63/555489263.db2.gz QHZSRBHYUUQZRB-OHTANWTRSA-N 0 0 486.553 4.117 40 5 JIBBRN Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cccc1[N+](=O)[O-] ZINC000013679993 555571926 /nfs/dbraw/zinc/57/19/26/555571926.db2.gz VNMOYCJJUARBNK-HNNXBMFYSA-N 0 0 486.377 4.391 40 5 JIBBRN CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nn12 ZINC000010010268 555592237 /nfs/dbraw/zinc/59/22/37/555592237.db2.gz DLTPRSPKWRSJAL-UHFFFAOYSA-N 0 0 458.887 4.238 40 5 JIBBRN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(I)cc3)nc21 ZINC000010010547 555593080 /nfs/dbraw/zinc/59/30/80/555593080.db2.gz NEGVWRKLIIJSTL-UHFFFAOYSA-N 0 0 455.233 4.070 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013817120 555629729 /nfs/dbraw/zinc/62/97/29/555629729.db2.gz YEFGLTRQXFZXPC-OHTANWTRSA-N 0 0 486.553 4.117 40 5 JIBBRN O=C(Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000020142713 555663760 /nfs/dbraw/zinc/66/37/60/555663760.db2.gz HNHLGCLZXBGECP-UHFFFAOYSA-N 0 0 457.870 4.089 40 5 JIBBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000014152742 555708476 /nfs/dbraw/zinc/70/84/76/555708476.db2.gz TTXGMFKJNNGCCY-UHFFFAOYSA-N 0 0 477.930 4.178 40 5 JIBBRN O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000014273590 555773990 /nfs/dbraw/zinc/77/39/90/555773990.db2.gz NOYSAYBRFHBLFI-UHFFFAOYSA-N 0 0 454.870 4.056 40 5 JIBBRN O=C(Nc1nc2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)c1ccco1 ZINC000020411058 555788119 /nfs/dbraw/zinc/78/81/19/555788119.db2.gz MFBBTRXKYZCAQB-UHFFFAOYSA-N 0 0 493.501 4.139 40 5 JIBBRN CN(c1ccccc1O)S(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl ZINC000015109680 555878605 /nfs/dbraw/zinc/87/86/05/555878605.db2.gz LLQRLMHUDRCACU-UHFFFAOYSA-N 0 0 461.883 4.031 40 5 JIBBRN COc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000022253710 555902090 /nfs/dbraw/zinc/90/20/90/555902090.db2.gz YAJDQEDNGGJYEY-UHFFFAOYSA-N 0 0 499.545 4.139 40 5 JIBBRN CSc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCCC1 ZINC000026115559 556246070 /nfs/dbraw/zinc/24/60/70/556246070.db2.gz RYDKSHJMRSECCH-UHFFFAOYSA-N 0 0 455.945 4.007 40 5 JIBBRN O=C(NCc1ccccc1CNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000026780122 556262050 /nfs/dbraw/zinc/26/20/50/556262050.db2.gz OSTSXZCGVCJNMT-UHFFFAOYSA-N 0 0 464.438 4.146 40 5 JIBBRN 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CC[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 ZINC000022429769 522383488 /nfs/dbraw/zinc/38/34/88/522383488.db2.gz JNKBQJPYUCLEQE-QHCPKHFHSA-N 0 0 467.547 4.366 40 5 JIBBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000016293510 525305131 /nfs/dbraw/zinc/30/51/31/525305131.db2.gz HEBCBIRJXDZGMA-UHFFFAOYSA-N 0 0 455.492 4.030 40 5 JIBBRN O=C(OCc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000862025 553802748 /nfs/dbraw/zinc/80/27/48/553802748.db2.gz SUNITBHUYFRVKJ-UHFFFAOYSA-N 0 0 473.334 4.046 40 5 JIBBRN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1[N+](=O)[O-] ZINC000000915456 553845439 /nfs/dbraw/zinc/84/54/39/553845439.db2.gz FAZNPJNSPSJNJH-UHFFFAOYSA-N 0 0 462.329 4.192 40 5 JIBBRN CCOC(=O)CN(C(=O)CSc1ncnc2sc3c(c21)CCCC3)c1cccc([N+](=O)[O-])c1 ZINC000006546387 554549784 /nfs/dbraw/zinc/54/97/84/554549784.db2.gz YEZXULZNOHFLAU-UHFFFAOYSA-N 0 0 486.575 4.167 40 5 JIBBRN 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Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009064793 554883751 /nfs/dbraw/zinc/88/37/51/554883751.db2.gz OWKJAWPXIUFWIH-UHFFFAOYSA-N 0 0 463.357 4.393 40 5 JIBBRN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]23C)cc1 ZINC000009334840 555102237 /nfs/dbraw/zinc/10/22/37/555102237.db2.gz IFZCGEDPQUXAFJ-RQTOMXEWSA-N 0 0 459.458 4.045 40 5 JIBBRN COc1ccccc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013503780 555461854 /nfs/dbraw/zinc/46/18/54/555461854.db2.gz IPJDIMKCKHEWJY-XMMPIXPASA-N 0 0 477.569 4.007 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013678050 555569224 /nfs/dbraw/zinc/56/92/24/555569224.db2.gz FMJRKENKGARBPD-AWEZNQCLSA-N 0 0 472.350 4.082 40 5 JIBBRN Cc1cccc(CSCCNC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1 ZINC000020061254 555624058 /nfs/dbraw/zinc/62/40/58/555624058.db2.gz IFYWNNMBAGRBOD-UHFFFAOYSA-N 0 0 499.614 4.148 40 5 JIBBRN 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O=C(C1=C2C(O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000033888007 569636992 /nfs/dbraw/zinc/63/69/92/569636992.db2.gz OVSIARYNMALIOU-CJRSTVEYSA-N 0 0 483.455 4.132 40 5 JIBBRN NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 ZINC000034746965 569655684 /nfs/dbraw/zinc/65/56/84/569655684.db2.gz DJBXXRPUBITRFH-UHFFFAOYSA-N 0 0 470.532 4.021 40 5 JIBBRN CCCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1 ZINC000035394847 569687278 /nfs/dbraw/zinc/68/72/78/569687278.db2.gz AKQMKDJJQDJLMH-UHFFFAOYSA-N 0 0 476.986 4.264 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000035851578 569716365 /nfs/dbraw/zinc/71/63/65/569716365.db2.gz PKNFLNIAEUQHQA-ICLZECGLSA-N 0 0 486.553 4.117 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000101188273 569786469 /nfs/dbraw/zinc/78/64/69/569786469.db2.gz XXIMKWSBZNDJIM-SGNDLWITSA-N 0 0 473.485 4.435 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4.003 40 5 JIBBRN CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000107939360 569858028 /nfs/dbraw/zinc/85/80/28/569858028.db2.gz KFTVXLGCQDKINJ-UHFFFAOYSA-N 0 0 485.518 4.120 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O)N1CCCCC1 ZINC000108197275 569858965 /nfs/dbraw/zinc/85/89/65/569858965.db2.gz FZSQJUPFMQTUFT-STZFKDTASA-N 0 0 481.530 4.223 40 5 JIBBRN O=c1/c(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)sc2nc3ccccc3n12 ZINC000113834308 569862133 /nfs/dbraw/zinc/86/21/33/569862133.db2.gz POEWOTWYFBKOGB-QRVIBDJDSA-N 0 0 452.495 4.368 40 5 JIBBRN Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000138784569 569866381 /nfs/dbraw/zinc/86/63/81/569866381.db2.gz KOICUJXOGYJQDS-UHFFFAOYSA-N 0 0 454.266 4.111 40 5 JIBBRN O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O)N1CCCC1 ZINC000205912440 569874562 /nfs/dbraw/zinc/87/45/62/569874562.db2.gz XPDJKZVLIWHSTJ-LICLKQGHSA-N 0 0 461.883 4.167 40 5 JIBBRN CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222414730 569884175 /nfs/dbraw/zinc/88/41/75/569884175.db2.gz KDJGFURQRGULHN-JOCHJYFZSA-N 0 0 457.596 4.468 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O ZINC000222990611 569896345 /nfs/dbraw/zinc/89/63/45/569896345.db2.gz MLVCHUTZMURTKS-SFHVURJKSA-N 0 0 473.595 4.206 40 5 JIBBRN COc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 ZINC000223062235 569898211 /nfs/dbraw/zinc/89/82/11/569898211.db2.gz LBZFLDWNKQPAGP-KRWDZBQOSA-N 0 0 473.595 4.169 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000223148454 569901172 /nfs/dbraw/zinc/90/11/72/569901172.db2.gz WMMODSOSPVRREZ-HZPDHXFCSA-N 0 0 476.371 4.232 40 5 JIBBRN COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 ZINC000223326157 569907662 /nfs/dbraw/zinc/90/76/62/569907662.db2.gz JQJLDLXKSROAEC-IRBZQWRBSA-N 0 0 480.546 4.410 40 5 JIBBRN CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223353662 569908386 /nfs/dbraw/zinc/90/83/86/569908386.db2.gz GBTURRISSDNOQQ-IBGZPJMESA-N 0 0 491.972 4.358 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223736643 569921633 /nfs/dbraw/zinc/92/16/33/569921633.db2.gz ZTBWACHKXKWOCZ-YADHBBJMSA-N 0 0 466.519 4.176 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000223740342 569921785 /nfs/dbraw/zinc/92/17/85/569921785.db2.gz KTWXYDJBSVGEJE-GOTSBHOMSA-N 0 0 496.545 4.184 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223744555 569921944 /nfs/dbraw/zinc/92/19/44/569921944.db2.gz LQJCLDGWFCMHJT-FCHUYYIVSA-N 0 0 466.519 4.176 40 5 JIBBRN COc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NC2CCCC2)cc1 ZINC000224047838 569931709 /nfs/dbraw/zinc/93/17/09/569931709.db2.gz JUCBXPXYLFXMNG-GOSISDBHSA-N 0 0 485.606 4.313 40 5 JIBBRN CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224281077 569939141 /nfs/dbraw/zinc/93/91/41/569939141.db2.gz ILXFBVYGGKQZTP-KRWDZBQOSA-N 0 0 461.559 4.157 40 5 JIBBRN CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224739315 569955582 /nfs/dbraw/zinc/95/55/82/569955582.db2.gz YBEIYYAGDVQPEX-VWLOTQADSA-N 0 0 459.546 4.302 40 5 JIBBRN Cc1c(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000224862580 569960650 /nfs/dbraw/zinc/96/06/50/569960650.db2.gz BQGZJYONMCPKMH-UHFFFAOYSA-N 0 0 457.552 4.100 40 5 JIBBRN CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224943000 569964301 /nfs/dbraw/zinc/96/43/01/569964301.db2.gz XROAWJOWZMHWNC-QHCPKHFHSA-N 0 0 471.623 4.450 40 5 JIBBRN CC(C)Oc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000408604769 569970528 /nfs/dbraw/zinc/97/05/28/569970528.db2.gz IDQBZXGWSLKXFE-UHFFFAOYSA-N 0 0 469.519 4.216 40 5 JIBBRN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000408605258 569970696 /nfs/dbraw/zinc/97/06/96/569970696.db2.gz LJUJCHUVWWSOCO-CSKARUKUSA-N 0 0 468.422 4.386 40 5 JIBBRN CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000408618225 569976617 /nfs/dbraw/zinc/97/66/17/569976617.db2.gz CSNOOFRMSYUWLJ-MSRUFZRRSA-N 0 0 482.492 4.037 40 5 JIBBRN C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1)C(=O)c1ccccc1 ZINC000408644709 569991003 /nfs/dbraw/zinc/99/10/03/569991003.db2.gz HJMIDEXGPJCEMZ-UWJYYQICSA-N 0 0 458.470 4.429 40 5 JIBBRN CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225363995 569993122 /nfs/dbraw/zinc/99/31/22/569993122.db2.gz MKJXKGDXMIDQSN-QFIPXVFZSA-N 0 0 473.595 4.170 40 5 JIBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225383125 569994284 /nfs/dbraw/zinc/99/42/84/569994284.db2.gz ANAYSOSHOUDUNL-ZWKOTPCHSA-N 0 0 473.595 4.169 40 5 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CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222987231 569896251 /nfs/dbraw/zinc/89/62/51/569896251.db2.gz HCNTWHJTHYHJMF-OAHLLOKOSA-N 0 0 494.411 4.144 40 5 JIBBRN COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000223074718 569898619 /nfs/dbraw/zinc/89/86/19/569898619.db2.gz QLIXQRUANNCZSE-YADHBBJMSA-N 0 0 468.535 4.267 40 5 JIBBRN COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000223074666 569898641 /nfs/dbraw/zinc/89/86/41/569898641.db2.gz QLIXQRUANNCZSE-VXKWHMMOSA-N 0 0 468.535 4.267 40 5 JIBBRN O=[N+]([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 ZINC000223329506 569907766 /nfs/dbraw/zinc/90/77/66/569907766.db2.gz DEPHWWICOFVFKO-WTOYTKOKSA-N 0 0 450.520 4.401 40 5 JIBBRN COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1C(C)C ZINC000223360584 569908675 /nfs/dbraw/zinc/90/86/75/569908675.db2.gz BOYFJEGWDHZJCR-QZTJIDSGSA-N 0 0 491.610 4.376 40 5 JIBBRN CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223398129 569909893 /nfs/dbraw/zinc/90/98/93/569909893.db2.gz XDWPGJCZGRAIOT-IBGZPJMESA-N 0 0 491.972 4.358 40 5 JIBBRN C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223721389 569921068 /nfs/dbraw/zinc/92/10/68/569921068.db2.gz OPBOKNPOWVRBLW-GOSISDBHSA-N 0 0 455.580 4.304 40 5 JIBBRN C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223721337 569921119 /nfs/dbraw/zinc/92/11/19/569921119.db2.gz OPBOKNPOWVRBLW-SFHVURJKSA-N 0 0 455.580 4.304 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223744505 569921933 /nfs/dbraw/zinc/92/19/33/569921933.db2.gz LQJCLDGWFCMHJT-YADHBBJMSA-N 0 0 466.519 4.176 40 5 JIBBRN C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224090455 569932954 /nfs/dbraw/zinc/93/29/54/569932954.db2.gz ASDKMASHUINREO-OAHLLOKOSA-N 0 0 476.371 4.232 40 5 JIBBRN CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224480313 569945792 /nfs/dbraw/zinc/94/57/92/569945792.db2.gz XMDIJRUZSCLIET-SFHVURJKSA-N 0 0 452.338 4.388 40 5 JIBBRN COc1cc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-] ZINC000224754395 569956089 /nfs/dbraw/zinc/95/60/89/569956089.db2.gz KMFRTQVUBKBLCG-IBGZPJMESA-N 0 0 483.565 4.157 40 5 JIBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224793611 569957857 /nfs/dbraw/zinc/95/78/57/569957857.db2.gz SOGGADBLXYWQIR-UHFFFAOYSA-N 0 0 489.937 4.330 40 5 JIBBRN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000224858399 569960549 /nfs/dbraw/zinc/96/05/49/569960549.db2.gz FCVKBXQOJLPVHJ-UHFFFAOYSA-N 0 0 495.435 4.327 40 5 JIBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2)cc1 ZINC000224901175 569962434 /nfs/dbraw/zinc/96/24/34/569962434.db2.gz IKRSCTIGYFBFTF-UHFFFAOYSA-N 0 0 480.546 4.029 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225015371 569969356 /nfs/dbraw/zinc/96/93/56/569969356.db2.gz VEUPEXMJPIEAQF-RTBURBONSA-N 0 0 457.596 4.468 40 5 JIBBRN CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225030655 569970347 /nfs/dbraw/zinc/97/03/47/569970347.db2.gz RXKRGOONMAZSKE-JOCHJYFZSA-N 0 0 483.565 4.239 40 5 JIBBRN COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000408621614 569978401 /nfs/dbraw/zinc/97/84/01/569978401.db2.gz NNCJUPVLXJXUCK-UHFFFAOYSA-N 0 0 497.573 4.092 40 5 JIBBRN CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 ZINC000408623068 569979127 /nfs/dbraw/zinc/97/91/27/569979127.db2.gz QRWQWLBZGKQTGV-BAWWGMJKSA-N 0 0 482.492 4.037 40 5 JIBBRN CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c2ccccc2O1 ZINC000225176450 569980361 /nfs/dbraw/zinc/98/03/61/569980361.db2.gz DTQIKUDXYCPBSH-YLJYHZDGSA-N 0 0 489.594 4.257 40 5 JIBBRN COc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3OC)o2)c([N+](=O)[O-])c1 ZINC000408638226 569987738 /nfs/dbraw/zinc/98/77/38/569987738.db2.gz PWJDQGQMJHRALR-UHFFFAOYSA-N 0 0 450.860 4.046 40 5 JIBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O ZINC000408641452 569989342 /nfs/dbraw/zinc/98/93/42/569989342.db2.gz LPSHIHYAJUDHJO-JTQLQIEISA-N 0 0 457.792 4.267 40 5 JIBBRN COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C2)c1 ZINC000408644579 569990837 /nfs/dbraw/zinc/99/08/37/569990837.db2.gz HASBTQFHZDDVEW-HXUWFJFHSA-N 0 0 474.469 4.049 40 5 JIBBRN COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C2)cc1 ZINC000408646836 569992022 /nfs/dbraw/zinc/99/20/22/569992022.db2.gz IWSNDCIKUPXWQQ-FQEVSTJZSA-N 0 0 474.469 4.049 40 5 JIBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1)c1ccc(F)cc1 ZINC000408653980 569995959 /nfs/dbraw/zinc/99/59/59/569995959.db2.gz QGYQTGUBGWJUCB-IBGZPJMESA-N 0 0 462.433 4.180 40 5 JIBBRN C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000408658431 569998991 /nfs/dbraw/zinc/99/89/91/569998991.db2.gz VALXACAPERJICL-UAOJZALGSA-N 0 0 483.908 4.052 40 5 JIBBRN O=C(CCCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1 ZINC000408663173 570002232 /nfs/dbraw/zinc/00/22/32/570002232.db2.gz GVBWBEOTLHGGAB-UHFFFAOYSA-N 0 0 454.266 4.192 40 5 JIBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000408663992 570002724 /nfs/dbraw/zinc/00/27/24/570002724.db2.gz IMBRTOGCPGPVTF-UHFFFAOYSA-N 0 0 484.292 4.201 40 5 JIBBRN CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225580903 570007255 /nfs/dbraw/zinc/00/72/55/570007255.db2.gz JUVKUSHGRYMJOP-GHTZIAJQSA-N 0 0 471.554 4.013 40 5 JIBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225621073 570010317 /nfs/dbraw/zinc/01/03/17/570010317.db2.gz BJSLOQMNZVRERY-QHCPKHFHSA-N 0 0 465.937 4.177 40 5 JIBBRN Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000408677339 570010931 /nfs/dbraw/zinc/01/09/31/570010931.db2.gz BSHVNTQZPYWQJJ-JOCHJYFZSA-N 0 0 482.470 4.110 40 5 JIBBRN C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2C1 ZINC000408680260 570012066 /nfs/dbraw/zinc/01/20/66/570012066.db2.gz FZRBOSGCLVTOFA-NIKGAXFTSA-N 0 0 455.898 4.227 40 5 JIBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21 ZINC000408685453 570013854 /nfs/dbraw/zinc/01/38/54/570013854.db2.gz PMLKLKVNAFRYSZ-HEFCMCLBSA-N 0 0 453.882 4.003 40 5 JIBBRN C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@@H]2C1 ZINC000408685647 570013883 /nfs/dbraw/zinc/01/38/83/570013883.db2.gz PQKDUWCFRHBIRL-QGPMSJSTSA-N 0 0 455.898 4.227 40 5 JIBBRN COc1cccc(C(=O)C[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408687155 570014159 /nfs/dbraw/zinc/01/41/59/570014159.db2.gz SYCNBXAMSPNYJR-QHCPKHFHSA-N 0 0 467.499 4.210 40 5 JIBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3[N+](=O)[O-])C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 ZINC000408688172 570014481 /nfs/dbraw/zinc/01/44/81/570014481.db2.gz VVFQIZNJDDLGOR-UWWQBHOKSA-N 0 0 455.898 4.227 40 5 JIBBRN CCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)ccc1OCC(C)C ZINC000225770864 570020943 /nfs/dbraw/zinc/02/09/43/570020943.db2.gz HSQJCNAWCIGXLC-UHFFFAOYSA-N 0 0 470.522 4.493 40 5 JIBBRN O=[N+]([O-])c1cc2nc(Nc3ccc(Br)cc3)c(N3CCCCC3)nc2cc1[N+](=O)[O-] ZINC000408722789 570027393 /nfs/dbraw/zinc/02/73/93/570027393.db2.gz XCVDGOYKLARFBM-UHFFFAOYSA-N 0 0 473.287 4.943 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 ZINC000408729045 570028595 /nfs/dbraw/zinc/02/85/95/570028595.db2.gz XGSOJBRUFCMMJS-DDBVPJQNSA-N 0 0 454.482 4.348 40 5 JIBBRN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1c3ccccc3cc3ccccc31)[C@H]1C(=O)c3ccccc3C1=N2 ZINC000408733029 570029658 /nfs/dbraw/zinc/02/96/58/570029658.db2.gz DGNPATRZNTUZHU-BJKOFHAPSA-N 0 0 471.516 4.469 40 5 JIBBRN O=C(COC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000408998366 570095833 /nfs/dbraw/zinc/09/58/33/570095833.db2.gz LQQIJTURYJYBIC-HSZRJFAPSA-N 0 0 474.469 4.084 40 5 JIBBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O ZINC000409018625 570102113 /nfs/dbraw/zinc/10/21/13/570102113.db2.gz XJUJUQFXZASVBF-HXJASHHUSA-N 0 0 486.502 4.170 40 5 JIBBRN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)cc1[N+](=O)[O-] ZINC000409045703 570108672 /nfs/dbraw/zinc/10/86/72/570108672.db2.gz HEAZOIHXOCWANQ-ZCOIRKDISA-N 0 0 468.465 4.091 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C ZINC000409056560 570111951 /nfs/dbraw/zinc/11/19/51/570111951.db2.gz RXZVXBOOQDUCBW-OAQYLSRUSA-N 0 0 496.593 4.373 40 5 JIBBRN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 ZINC000409093500 570125606 /nfs/dbraw/zinc/12/56/06/570125606.db2.gz ADEFOZABMALERG-LICLKQGHSA-N 0 0 461.883 4.322 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000409109485 570131557 /nfs/dbraw/zinc/13/15/57/570131557.db2.gz FXGFBANBFMEZNJ-UHFFFAOYSA-N 0 0 469.519 4.054 40 5 JIBBRN CCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)cc1 ZINC000409137086 570142747 /nfs/dbraw/zinc/14/27/47/570142747.db2.gz TWNORYDKWWHALF-NRFANRHFSA-N 0 0 496.593 4.144 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000409137996 570143086 /nfs/dbraw/zinc/14/30/86/570143086.db2.gz YCTFBLIHLUYKSY-INIZCTEOSA-N 0 0 482.566 4.045 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000409138162 570143282 /nfs/dbraw/zinc/14/32/82/570143282.db2.gz ZFNLCIQYKSYHFJ-OAQYLSRUSA-N 0 0 496.593 4.373 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C ZINC000409141829 570145001 /nfs/dbraw/zinc/14/50/01/570145001.db2.gz KIUHFWWUJLOKRT-NRFANRHFSA-N 0 0 496.593 4.373 40 5 JIBBRN Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C ZINC000409147956 570147873 /nfs/dbraw/zinc/14/78/73/570147873.db2.gz XCQCNBPDORROQT-HXUWFJFHSA-N 0 0 496.593 4.198 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000409147936 570147891 /nfs/dbraw/zinc/14/78/91/570147891.db2.gz WUUNLJITFHCNIA-UHFFFAOYSA-N 0 0 483.546 4.363 40 5 JIBBRN COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000409180469 570158935 /nfs/dbraw/zinc/15/89/35/570158935.db2.gz UANWOXUCNPSXRA-CAOOACKPSA-N 0 0 461.883 4.240 40 5 JIBBRN COc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccccc1 ZINC000409181309 570159332 /nfs/dbraw/zinc/15/93/32/570159332.db2.gz AUNPTBZMRYGIPO-UHFFFAOYSA-N 0 0 494.843 4.097 40 5 JIBBRN O=C(CN1C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O)Nc1ccccc1F ZINC000409212554 570170569 /nfs/dbraw/zinc/17/05/69/570170569.db2.gz NAKDZZBXHUFMBT-VCHYOVAHSA-N 0 0 484.827 4.179 40 5 JIBBRN O=C(CN1C(=O)N/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O)Nc1ccccc1F ZINC000409213667 570171140 /nfs/dbraw/zinc/17/11/40/570171140.db2.gz UVNRYUJSPYUPIG-VCHYOVAHSA-N 0 0 484.827 4.179 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O ZINC000409222861 570174997 /nfs/dbraw/zinc/17/49/97/570174997.db2.gz FEYKMZCMLRLTEY-FRKPEAEDSA-N 0 0 465.846 4.071 40 5 JIBBRN O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 ZINC000409233391 570178670 /nfs/dbraw/zinc/17/86/70/570178670.db2.gz VRUSUVZLKNGTRO-XDHOZWIPSA-N 0 0 466.450 4.200 40 5 JIBBRN CC(C)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328955324 570179256 /nfs/dbraw/zinc/17/92/56/570179256.db2.gz ABRDFXVZEKLXNQ-UHFFFAOYSA-N 0 0 451.380 4.497 40 5 JIBBRN Cn1c2cc(/C=C3\SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408526803 570186219 /nfs/dbraw/zinc/18/62/19/570186219.db2.gz CKVIBOGRQBVQAJ-IDUWFGFVSA-N 0 0 493.328 4.329 40 5 JIBBRN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409273006 570189432 /nfs/dbraw/zinc/18/94/32/570189432.db2.gz USLGLLRSLHSYAZ-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2cccc(Cl)c2)cc1 ZINC000409309239 570198848 /nfs/dbraw/zinc/19/88/48/570198848.db2.gz DHJPQWISIDONTD-UHFFFAOYSA-N 0 0 489.937 4.399 40 5 JIBBRN CN1C[C@H](c2ccc(OCc3ccccc3Cl)cc2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565243 570203164 /nfs/dbraw/zinc/20/31/64/570203164.db2.gz JCUJYUOUQSTCJM-HFRGRHLUSA-N 0 0 463.921 4.441 40 5 JIBBRN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408567305 570204042 /nfs/dbraw/zinc/20/40/42/570204042.db2.gz QWTLBNCNEJIUDV-FBQMUFCQSA-N 0 0 491.519 4.325 40 5 JIBBRN COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OC ZINC000408574805 570205528 /nfs/dbraw/zinc/20/55/28/570205528.db2.gz DIPDJUMMQNCIPE-ACCUITESSA-N 0 0 475.501 4.236 40 5 JIBBRN COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000408576404 570205904 /nfs/dbraw/zinc/20/59/04/570205904.db2.gz ULBLZCIERHICPS-GXDHUFHOSA-N 0 0 475.501 4.236 40 5 JIBBRN O=C1[C@H]2[C@H](ON(c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2Cl)C(=O)N1c1ccc(F)cc1 ZINC000001316106 194083849 /nfs/dbraw/zinc/08/38/49/194083849.db2.gz XUFBQHDQWQSUOO-NJYVYQBISA-N 0 0 467.840 4.438 40 5 JIBBRN CC(C)c1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)n2)cc1 ZINC000001359961 194102017 /nfs/dbraw/zinc/10/20/17/194102017.db2.gz NNVCWJOUSRXLMS-SFHVURJKSA-N 0 0 456.524 4.337 40 5 JIBBRN COc1c(NC(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3OC)c2)cccc1[N+](=O)[O-] ZINC000001739850 194132858 /nfs/dbraw/zinc/13/28/58/194132858.db2.gz UXJDDPLWHHFDSB-UHFFFAOYSA-N 0 0 466.406 4.025 40 5 JIBBRN Cc1cc(C(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)ccc1[N+](=O)[O-] ZINC000001810928 194144755 /nfs/dbraw/zinc/14/47/55/194144755.db2.gz KNLZLYBZYGMCBA-UHFFFAOYSA-N 0 0 450.447 4.291 40 5 JIBBRN Cc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c(C)c1 ZINC000006195527 194420226 /nfs/dbraw/zinc/42/02/26/194420226.db2.gz XOVADVAXGGIXIU-UHFFFAOYSA-N 0 0 461.434 4.462 40 5 JIBBRN COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc([N+](=O)[O-])c5)nc4nc3C2)cc1 ZINC000020671625 195198420 /nfs/dbraw/zinc/19/84/20/195198420.db2.gz JZUHZDBWHUBKHB-INIZCTEOSA-N 0 0 461.503 4.246 40 5 JIBBRN COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc([N+](=O)[O-])cc5)nc4nc3C2)cc1 ZINC000020671574 195198447 /nfs/dbraw/zinc/19/84/47/195198447.db2.gz FBZNXZFWALOZKD-MRXNPFEDSA-N 0 0 461.503 4.246 40 5 JIBBRN CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OCC ZINC000106726771 195460831 /nfs/dbraw/zinc/46/08/31/195460831.db2.gz ZJFHGLIJPBBGOC-NDENLUEZSA-N 0 0 486.502 4.172 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019818218 521090933 /nfs/dbraw/zinc/09/09/33/521090933.db2.gz XFLNQVXXESXTEN-SFTDATJTSA-N 0 0 450.495 4.106 40 5 JIBBRN COc1cc2ccccc2cc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000016215140 523058329 /nfs/dbraw/zinc/05/83/29/523058329.db2.gz SVZYPQBYDGRTBU-UHFFFAOYSA-N 0 0 484.965 4.247 40 5 JIBBRN COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000013647244 524359248 /nfs/dbraw/zinc/35/92/48/524359248.db2.gz ZEZRLILFBVOKRZ-UHFFFAOYSA-N 0 0 495.557 4.087 40 5 JIBBRN COc1ccc([C@@H]2C3SC(=S)N=C3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]32)cc1 ZINC000016754426 525281237 /nfs/dbraw/zinc/28/12/37/525281237.db2.gz JVDKEMULXKCWNZ-ZMSDIMECSA-N 0 0 485.568 4.144 40 5 JIBBRN Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cccc1[N+](=O)[O-] ZINC000013677510 525831257 /nfs/dbraw/zinc/83/12/57/525831257.db2.gz KVUSFAGMBPJAIB-UHFFFAOYSA-N 0 0 486.377 4.391 40 5 JIBBRN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@H](O)c1ccccc1 ZINC000008792126 525933455 /nfs/dbraw/zinc/93/34/55/525933455.db2.gz GDRABFAOTRAMGK-NSYGIPOTSA-N 0 0 477.520 4.209 40 5 biogenic JIBBRN COc1cccc(CNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)c1 ZINC000008792292 525973035 /nfs/dbraw/zinc/97/30/35/525973035.db2.gz LFYNRTRKQXTKIA-UHFFFAOYSA-N 0 0 463.493 4.296 40 5 biogenic JIBBRN O=C(c1ccccc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000020518861 526797122 /nfs/dbraw/zinc/79/71/22/526797122.db2.gz NPZOYJXUMHPAFJ-OHTANWTRSA-N 0 0 471.538 4.414 40 5 JIBBRN COCCCN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006904347 554560618 /nfs/dbraw/zinc/56/06/18/554560618.db2.gz GQHQAEMSXGEGRE-UHFFFAOYSA-N 0 0 487.534 4.184 40 5 JIBBRN O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008833167 554730067 /nfs/dbraw/zinc/73/00/67/554730067.db2.gz DNOYRFLVIXDXGN-UHFFFAOYSA-N 0 0 487.545 4.056 40 5 JIBBRN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)N(C)C1=S ZINC000009296050 555072402 /nfs/dbraw/zinc/07/24/02/555072402.db2.gz OYQWGFZNGBNIGK-BOPFTXTBSA-N 0 0 476.352 4.356 40 5 JIBBRN COC(=O)c1c(C)c(C(=O)Nc2ccccc2OC)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013401245 555395835 /nfs/dbraw/zinc/39/58/35/555395835.db2.gz GSQHLQCICKPCNU-UHFFFAOYSA-N 0 0 469.475 4.265 40 5 JIBBRN COc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1Cc1ccco1 ZINC000013425372 555399372 /nfs/dbraw/zinc/39/93/72/555399372.db2.gz WXGGPROXLNCTII-UHFFFAOYSA-N 0 0 465.491 4.234 40 5 JIBBRN CCc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccccc1 ZINC000019856443 555515638 /nfs/dbraw/zinc/51/56/38/555515638.db2.gz ANAPITVIIIEDMX-UHFFFAOYSA-N 0 0 453.520 4.300 40 5 JIBBRN CCC[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000019856715 555517093 /nfs/dbraw/zinc/51/70/93/555517093.db2.gz HGDKIXHBJXPJHU-OAHLLOKOSA-N 0 0 483.974 4.065 40 5 JIBBRN O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000019869137 555523958 /nfs/dbraw/zinc/52/39/58/555523958.db2.gz XDXQMLGKWTWNOB-UHFFFAOYSA-N 0 0 461.858 4.202 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000013677254 555568012 /nfs/dbraw/zinc/56/80/12/555568012.db2.gz LRNJUAZUJRPTHD-AWEZNQCLSA-N 0 0 486.377 4.391 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000013680938 555573513 /nfs/dbraw/zinc/57/35/13/555573513.db2.gz ZFXBNIOXTIHSRD-ZDUSSCGKSA-N 0 0 472.350 4.082 40 5 JIBBRN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccc(I)c1 ZINC000013924084 555647616 /nfs/dbraw/zinc/64/76/16/555647616.db2.gz JXTULMYZTSALRF-QPEQYQDCSA-N 0 0 454.607 4.197 40 5 JIBBRN Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)S(C)(=O)=O)c1 ZINC000010334854 555690089 /nfs/dbraw/zinc/69/00/89/555690089.db2.gz ZKBLTTPLZTZCCO-UHFFFAOYSA-N 0 0 453.520 4.430 40 5 JIBBRN O=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000014270406 555762621 /nfs/dbraw/zinc/76/26/21/555762621.db2.gz HDYPCZRXCKABMF-UHFFFAOYSA-N 0 0 461.297 4.249 40 5 JIBBRN CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000014271569 555766639 /nfs/dbraw/zinc/76/66/39/555766639.db2.gz FQMVTGIMUOESCW-NSHDSACASA-N 0 0 460.581 4.033 40 5 JIBBRN COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000014275240 555780115 /nfs/dbraw/zinc/78/01/15/555780115.db2.gz GXGHEWWZYGWXIY-UHFFFAOYSA-N 0 0 489.145 4.255 40 5 JIBBRN COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c(F)c1F ZINC000014275259 555780116 /nfs/dbraw/zinc/78/01/16/555780116.db2.gz ICMCFFPLPZIDTE-UHFFFAOYSA-N 0 0 482.209 4.049 40 5 JIBBRN CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000014278461 555788525 /nfs/dbraw/zinc/78/85/25/555788525.db2.gz RVMOWDMQPAFOFK-UHFFFAOYSA-N 0 0 486.532 4.288 40 5 JIBBRN CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)CC2)cc1 ZINC000020528657 555792908 /nfs/dbraw/zinc/79/29/08/555792908.db2.gz KMRDDPALWGUMQN-UHFFFAOYSA-N 0 0 458.518 4.372 40 5 JIBBRN COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000020528936 555793566 /nfs/dbraw/zinc/79/35/66/555793566.db2.gz ROGWFCYVHQUJTF-UHFFFAOYSA-N 0 0 474.945 4.204 40 5 JIBBRN COc1ccc(C)cc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000014410924 555810124 /nfs/dbraw/zinc/81/01/24/555810124.db2.gz SEDKYIHDZGOLIJ-UHFFFAOYSA-N 0 0 483.546 4.363 40 5 JIBBRN CC(=O)N1CCN(c2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2)CC1 ZINC000021595620 555853310 /nfs/dbraw/zinc/85/33/10/555853310.db2.gz XMYAZZKQCQOHSR-UHFFFAOYSA-N 0 0 458.927 4.384 40 5 JIBBRN COc1ccc([C@@H]2S/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 ZINC000017219252 556242457 /nfs/dbraw/zinc/24/24/57/556242457.db2.gz WLJPFGZFSLROGT-DIXABZHVSA-N 0 0 475.526 4.492 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019820307 556389477 /nfs/dbraw/zinc/38/94/77/556389477.db2.gz MMHSJBJPLIXQNE-PKTZIBPZSA-N 0 0 470.485 4.260 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1[N+](=O)[O-] ZINC000032126936 556431187 /nfs/dbraw/zinc/43/11/87/556431187.db2.gz NKDFEVJWJGPTPO-UHFFFAOYSA-N 0 0 466.928 4.392 40 5 JIBBRN O=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 ZINC000032640718 556463460 /nfs/dbraw/zinc/46/34/60/556463460.db2.gz JDVQDGFBIYJXBI-IRXDYDNUSA-N 0 0 472.375 4.177 40 5 JIBBRN COc1cccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000033687854 569630838 /nfs/dbraw/zinc/63/08/38/569630838.db2.gz GBYKXNJAMLIMQC-VSKRKVRLSA-N 0 0 479.876 4.308 40 5 JIBBRN Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc(N)c4c(n3)c3ccccc3oc4=O)cc2)cc1 ZINC000039379109 569809462 /nfs/dbraw/zinc/80/94/62/569809462.db2.gz IJQCCGFVKRVZFX-UHFFFAOYSA-N 0 0 459.483 4.062 40 5 JIBBRN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000039763613 569811783 /nfs/dbraw/zinc/81/17/83/569811783.db2.gz YPFCZAIQBXHYEL-UHFFFAOYSA-N 0 0 474.389 4.058 40 5 JIBBRN 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Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)ccc32)cc1 ZINC000020766144 195221306 /nfs/dbraw/zinc/22/13/06/195221306.db2.gz WWVAPAUAEPGGJV-UHFFFAOYSA-N 0 0 451.504 4.297 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019818614 521093003 /nfs/dbraw/zinc/09/30/03/521093003.db2.gz RFWNJPZHMKDPID-GOTSBHOMSA-N 0 0 470.485 4.260 40 5 JIBBRN COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000013503764 525380242 /nfs/dbraw/zinc/38/02/42/525380242.db2.gz YHDQPPJAJPBLNM-XMMPIXPASA-N 0 0 477.569 4.007 40 5 JIBBRN O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1F ZINC000032113234 526714658 /nfs/dbraw/zinc/71/46/58/526714658.db2.gz GRSYMUMCFHYGKC-XDHOZWIPSA-N 0 0 466.450 4.200 40 5 JIBBRN O=C(c1ccccc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000020518865 526797757 /nfs/dbraw/zinc/79/77/57/526797757.db2.gz NPZOYJXUMHPAFJ-NZCWTCFWSA-N 0 0 471.538 4.414 40 5 JIBBRN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1Cl ZINC000016384632 527459871 /nfs/dbraw/zinc/45/98/71/527459871.db2.gz NJQYMFCJTDATTN-UHFFFAOYSA-N 0 0 488.875 4.230 40 5 JIBBRN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)N1CCN(c2ccccc2)CC1 ZINC000008792350 554685800 /nfs/dbraw/zinc/68/58/00/554685800.db2.gz FQUFEZHAJHELDE-UHFFFAOYSA-N 0 0 488.547 4.320 40 5 biogenic JIBBRN O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008901484 554794788 /nfs/dbraw/zinc/79/47/88/554794788.db2.gz RHRIONJSLNPHCS-UHFFFAOYSA-N 0 0 499.571 4.410 40 5 JIBBRN CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000009064647 554883059 /nfs/dbraw/zinc/88/30/59/554883059.db2.gz YWTCFAWRLXIZAV-UHFFFAOYSA-N 0 0 455.540 4.060 40 5 JIBBRN CCc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000019856657 555516909 /nfs/dbraw/zinc/51/69/09/555516909.db2.gz HMTGKTKFYUCSBQ-UHFFFAOYSA-N 0 0 453.520 4.300 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccc(Br)cc1 ZINC000019927688 555542655 /nfs/dbraw/zinc/54/26/55/555542655.db2.gz QMUHXRIZMKCXMI-UHFFFAOYSA-N 0 0 492.355 4.375 40 5 JIBBRN Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cccc1[N+](=O)[O-] ZINC000013679991 555571915 /nfs/dbraw/zinc/57/19/15/555571915.db2.gz VNMOYCJJUARBNK-OAHLLOKOSA-N 0 0 486.377 4.391 40 5 JIBBRN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000013787379 555619746 /nfs/dbraw/zinc/61/97/46/555619746.db2.gz ZNSABAHOLSKQRR-VABKMULXSA-N 0 0 459.458 4.045 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013811719 555628716 /nfs/dbraw/zinc/62/87/16/555628716.db2.gz PKNFLNIAEUQHQA-OHTANWTRSA-N 0 0 486.553 4.117 40 5 JIBBRN CN(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000020105836 555639630 /nfs/dbraw/zinc/63/96/30/555639630.db2.gz RQPOZUGPANFSNW-UHFFFAOYSA-N 0 0 473.938 4.102 40 5 JIBBRN CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014123344 555695701 /nfs/dbraw/zinc/69/57/01/555695701.db2.gz FRIRGSDBASAFND-UHFFFAOYSA-N 0 0 461.931 4.478 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O ZINC000010434069 555708851 /nfs/dbraw/zinc/70/88/51/555708851.db2.gz DHEVDJWSWWXOCB-UHFFFAOYSA-N 0 0 455.492 4.100 40 5 JIBBRN CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1 ZINC000010434151 555708862 /nfs/dbraw/zinc/70/88/62/555708862.db2.gz ZVXKPPZVTJMPLP-UHFFFAOYSA-N 0 0 459.911 4.467 40 5 JIBBRN CCC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2Cl)CC1 ZINC000014273393 555773050 /nfs/dbraw/zinc/77/30/50/555773050.db2.gz ZRIQZQLNDQBHTM-UHFFFAOYSA-N 0 0 451.310 4.213 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(C)cc2)cc1OC ZINC000014412014 555811117 /nfs/dbraw/zinc/81/11/17/555811117.db2.gz ZWBZDLSQLKBRGT-UHFFFAOYSA-N 0 0 499.545 4.063 40 5 JIBBRN Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1C ZINC000014412738 555812030 /nfs/dbraw/zinc/81/20/30/555812030.db2.gz SPZOVWYWDOJNJA-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000015049625 555866439 /nfs/dbraw/zinc/86/64/39/555866439.db2.gz PJWLQUNEFPAMKV-NVNXTCNLSA-N 0 0 451.382 4.289 40 5 JIBBRN CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCC ZINC000015216720 555884581 /nfs/dbraw/zinc/88/45/81/555884581.db2.gz QXAYDQXQLJSWLD-SXGWCWSVSA-N 0 0 461.268 4.499 40 5 JIBBRN CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000022232247 555891601 /nfs/dbraw/zinc/89/16/01/555891601.db2.gz KQRHFMITRQANHX-UHFFFAOYSA-N 0 0 489.937 4.232 40 5 JIBBRN CC[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 ZINC000022314142 555920689 /nfs/dbraw/zinc/92/06/89/555920689.db2.gz MEKPOFOHBZHDHZ-HSZRJFAPSA-N 0 0 483.546 4.066 40 5 JIBBRN CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000022751327 555952665 /nfs/dbraw/zinc/95/26/65/555952665.db2.gz JBZLNSHAEHJZEK-UHFFFAOYSA-N 0 0 492.985 4.215 40 5 JIBBRN Cc1ccc(C(O)=C2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000012946446 556157770 /nfs/dbraw/zinc/15/77/70/556157770.db2.gz QROPNDQWOQPCBZ-KNKQGSTJSA-N 0 0 489.406 4.267 40 5 JIBBRN O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1 ZINC000027026769 556272733 /nfs/dbraw/zinc/27/27/33/556272733.db2.gz UCYFVYTTXXVSPO-FQEVSTJZSA-N 0 0 464.865 4.245 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019818213 556385244 /nfs/dbraw/zinc/38/52/44/556385244.db2.gz XFLNQVXXESXTEN-NHCUHLMSSA-N 0 0 450.495 4.106 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019820118 556388901 /nfs/dbraw/zinc/38/89/01/556388901.db2.gz QXPRZJTWGBCSSM-DHIUTWEWSA-N 0 0 470.485 4.260 40 5 JIBBRN O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc([N+](=O)[O-])c1 ZINC000057316412 569597775 /nfs/dbraw/zinc/59/77/75/569597775.db2.gz SNSOBOWPEQNXED-UHFFFAOYSA-N 0 0 460.309 4.422 40 5 JIBBRN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 ZINC000057317232 569598487 /nfs/dbraw/zinc/59/84/87/569598487.db2.gz SRILMZVOGHTRFS-UHFFFAOYSA-N 0 0 452.191 4.420 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1[N+](=O)[O-] ZINC000057327809 569598741 /nfs/dbraw/zinc/59/87/41/569598741.db2.gz RMSARDLDACHBBG-UHFFFAOYSA-N 0 0 477.502 4.001 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 ZINC000059502183 569606199 /nfs/dbraw/zinc/60/61/99/569606199.db2.gz NYVPSYXMNRJNDE-UHFFFAOYSA-N 0 0 480.274 4.258 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1Br ZINC000059502220 569606273 /nfs/dbraw/zinc/60/62/73/569606273.db2.gz HKSRZGOKYKXNGQ-UHFFFAOYSA-N 0 0 480.274 4.258 40 5 JIBBRN CC(C)COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000033778295 569634533 /nfs/dbraw/zinc/63/45/33/569634533.db2.gz WXHVWORDKZXVJZ-UHFFFAOYSA-N 0 0 476.986 4.120 40 5 JIBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 ZINC000034847946 569667057 /nfs/dbraw/zinc/66/70/57/569667057.db2.gz FHPNSECRCBHIPP-CZYKHXBRSA-N 0 0 459.502 4.034 40 5 JIBBRN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000035155162 569676273 /nfs/dbraw/zinc/67/62/73/569676273.db2.gz RGKZQTYJJWSOTL-UHFFFAOYSA-N 0 0 451.310 4.213 40 5 JIBBRN Cc1cc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)ccc1[N+](=O)[O-] ZINC000035263919 569678951 /nfs/dbraw/zinc/67/89/51/569678951.db2.gz LQDGXNOWCSVLOV-UHFFFAOYSA-N 0 0 494.916 4.484 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000100920820 569775883 /nfs/dbraw/zinc/77/58/83/569775883.db2.gz KCPCMULNQZKOGI-SMIHKQSGSA-N 0 0 473.485 4.435 40 5 JIBBRN CN(C)c1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)cc1 ZINC000039768022 569811690 /nfs/dbraw/zinc/81/16/90/569811690.db2.gz XCVRFRXNOPSSEI-UHFFFAOYSA-N 0 0 472.461 4.215 40 5 JIBBRN COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000040718088 569830587 /nfs/dbraw/zinc/83/05/87/569830587.db2.gz PTHOHJWVSINDHW-UHFFFAOYSA-N 0 0 494.935 4.472 40 5 JIBBRN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000103516747 569835558 /nfs/dbraw/zinc/83/55/58/569835558.db2.gz ARROASCPBJVBSE-CXSMSNRLSA-N 0 0 495.491 4.002 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)o1 ZINC000106756504 569855548 /nfs/dbraw/zinc/85/55/48/569855548.db2.gz VYXCMIWCPMVIFU-UNOMPAQXSA-N 0 0 455.492 4.212 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1C ZINC000107603633 569856667 /nfs/dbraw/zinc/85/66/67/569856667.db2.gz UMVRLJJLQXUSQY-UHFFFAOYSA-N 0 0 481.622 4.039 40 5 JIBBRN COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000197696117 569873798 /nfs/dbraw/zinc/87/37/98/569873798.db2.gz BWAUUWSMPDXDTR-GVMLUORFSA-N 0 0 495.560 4.236 40 5 JIBBRN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OCC)c2)C1=O ZINC000205671288 569874050 /nfs/dbraw/zinc/87/40/50/569874050.db2.gz NIMODWFWYKILNB-UDWIEESQSA-N 0 0 486.502 4.172 40 5 JIBBRN Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 ZINC000222750680 569890245 /nfs/dbraw/zinc/89/02/45/569890245.db2.gz DENFRBBDLFBAIG-GOSISDBHSA-N 0 0 457.596 4.468 40 5 JIBBRN CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222852339 569892765 /nfs/dbraw/zinc/89/27/65/569892765.db2.gz GBTCTWGRQBOFNX-JOCHJYFZSA-N 0 0 473.595 4.169 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 ZINC000223549380 569915604 /nfs/dbraw/zinc/91/56/04/569915604.db2.gz KIRZYTLLDYVIMH-XZOQPEGZSA-N 0 0 456.531 4.348 40 5 JIBBRN Cc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NCC(C)C)c1 ZINC000224145514 569934434 /nfs/dbraw/zinc/93/44/34/569934434.db2.gz NWGANNIBENRREB-IBGZPJMESA-N 0 0 457.596 4.326 40 5 JIBBRN CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224440775 569944634 /nfs/dbraw/zinc/94/46/34/569944634.db2.gz DOCXMFJWPFDZJN-SFHVURJKSA-N 0 0 452.338 4.388 40 5 JIBBRN CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224568803 569948845 /nfs/dbraw/zinc/94/88/45/569948845.db2.gz ANZICKORTSTGMW-JOCHJYFZSA-N 0 0 453.539 4.012 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O ZINC000224855508 569960398 /nfs/dbraw/zinc/96/03/98/569960398.db2.gz TYXIOBSCDKAGGV-UHFFFAOYSA-N 0 0 457.552 4.100 40 5 JIBBRN Cc1c(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000224862004 569960571 /nfs/dbraw/zinc/96/05/71/569960571.db2.gz SJPHDTBPQVGAGY-UHFFFAOYSA-N 0 0 482.562 4.074 40 5 JIBBRN CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224914956 569963287 /nfs/dbraw/zinc/96/32/87/569963287.db2.gz VHWGQWZWPGOITE-AWEZNQCLSA-N 0 0 452.338 4.388 40 5 JIBBRN CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224932749 569963975 /nfs/dbraw/zinc/96/39/75/569963975.db2.gz QFHKFEHVDVCOLK-RUZDIDTESA-N 0 0 477.536 4.441 40 5 JIBBRN CC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224974071 569966565 /nfs/dbraw/zinc/96/65/65/569966565.db2.gz YCCDEQZZRVMPDD-OAQYLSRUSA-N 0 0 474.583 4.077 40 5 JIBBRN CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000408596544 569966837 /nfs/dbraw/zinc/96/68/37/569966837.db2.gz RBDOYPQGSQCEPH-UHFFFAOYSA-N 0 0 455.540 4.441 40 5 JIBBRN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000408608331 569971739 /nfs/dbraw/zinc/97/17/39/569971739.db2.gz VVXFSBIGFIHNRA-VMPITWQZSA-N 0 0 481.461 4.249 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225055811 569972272 /nfs/dbraw/zinc/97/22/72/569972272.db2.gz SCXJMGRDACJFIR-MOPGFXCFSA-N 0 0 457.596 4.468 40 5 JIBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000225096087 569974720 /nfs/dbraw/zinc/97/47/20/569974720.db2.gz XGBFNFWYAGKRQR-RTBURBONSA-N 0 0 457.596 4.468 40 5 JIBBRN COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(Cl)c2)cc1 ZINC000408636528 569986785 /nfs/dbraw/zinc/98/67/85/569986785.db2.gz RRHUTNZYGTZBJV-UHFFFAOYSA-N 0 0 491.909 4.075 40 5 JIBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O ZINC000408639611 569988417 /nfs/dbraw/zinc/98/84/17/569988417.db2.gz GFWAQMXMYZVCNJ-NSHDSACASA-N 0 0 482.718 4.319 40 5 JIBBRN COc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000408674206 570009041 /nfs/dbraw/zinc/00/90/41/570009041.db2.gz YFDABOCEBGUBPY-UHFFFAOYSA-N 0 0 469.277 4.445 40 5 JIBBRN 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JIBBRN O=C(CSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1)Nc1nccs1 ZINC000408980951 570090834 /nfs/dbraw/zinc/09/08/34/570090834.db2.gz GUCLKXVOWLCYMG-UHFFFAOYSA-N 0 0 497.539 4.192 40 5 JIBBRN COc1cc2nc3ccc(NC(=S)N4CCN(c5ccccc5)CC4)cc3nc2cc1OC ZINC000408996263 570095449 /nfs/dbraw/zinc/09/54/49/570095449.db2.gz LTDZDIYZWDZCNF-UHFFFAOYSA-N 0 0 459.575 4.319 40 5 JIBBRN Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000409019101 570102411 /nfs/dbraw/zinc/10/24/11/570102411.db2.gz PDLUDLFSRLYHET-NDENLUEZSA-N 0 0 460.446 4.003 40 5 JIBBRN Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)C(C)C)c1 ZINC000409059003 570113179 /nfs/dbraw/zinc/11/31/79/570113179.db2.gz NXVRFWZDYHQQGN-OAQYLSRUSA-N 0 0 496.593 4.198 40 5 JIBBRN COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409071014 570118247 /nfs/dbraw/zinc/11/82/47/570118247.db2.gz IAUVKFWFUUNJEG-CIAFOILYSA-N 0 0 477.448 4.414 40 5 JIBBRN 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COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409214471 570171611 /nfs/dbraw/zinc/17/16/11/570171611.db2.gz VJXVYOJKVLTWLS-GIJQJNRQSA-N 0 0 487.490 4.026 40 5 JIBBRN CC(C)[C@@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328964971 570179732 /nfs/dbraw/zinc/17/97/32/570179732.db2.gz BZRHLVWUHFZIDA-LJQANCHMSA-N 0 0 491.470 4.991 40 5 JIBBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O ZINC000409237350 570180331 /nfs/dbraw/zinc/18/03/31/570180331.db2.gz WDCLDUDVJSEQQR-WOJGMQOQSA-N 0 0 496.863 4.048 40 5 JIBBRN COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC(C)C)n2)c([N+](=O)[O-])c1 ZINC000329036509 570182638 /nfs/dbraw/zinc/18/26/38/570182638.db2.gz RJQSUDGRYPRZGS-UHFFFAOYSA-N 0 0 463.416 4.367 40 5 JIBBRN CCCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O ZINC000409250174 570185530 /nfs/dbraw/zinc/18/55/30/570185530.db2.gz PZHOEGZDZTVVPH-RQZCQDPDSA-N 0 0 490.310 4.248 40 5 JIBBRN Cc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409261873 570187675 /nfs/dbraw/zinc/18/76/75/570187675.db2.gz FRMAVMAFDCFZQQ-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccccc2C)cc1 ZINC000409270844 570189143 /nfs/dbraw/zinc/18/91/43/570189143.db2.gz RNRAEDRUKGWPIB-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN COc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2cc(Br)ccc2OC)cc1 ZINC000408565070 570203019 /nfs/dbraw/zinc/20/30/19/570203019.db2.gz BCCUPYOXFDBFAP-GOSISDBHSA-N 0 0 479.356 4.466 40 5 JIBBRN CCOc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccc(OCC)c(OC)c2)cc1 ZINC000408571117 570204660 /nfs/dbraw/zinc/20/46/60/570204660.db2.gz NRIRGWIFVFRVQL-OAQYLSRUSA-N 0 0 458.540 4.492 40 5 JIBBRN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC ZINC000408576376 570205911 /nfs/dbraw/zinc/20/59/11/570205911.db2.gz SVWJMFGAOSXOES-UHFFFAOYSA-N 0 0 463.490 4.145 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020802697 195227744 /nfs/dbraw/zinc/22/77/44/195227744.db2.gz JUPCMECQNDLHHS-NHCUHLMSSA-N 0 0 450.495 4.106 40 5 JIBBRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1cccc(F)c1 ZINC000102921357 130393136 /nfs/dbraw/zinc/39/31/36/130393136.db2.gz DMQBLJAWOFIWIU-BGABXYSRSA-N 0 0 488.519 4.211 40 5 JIBBRN CCN(c1ccc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000019938053 521492395 /nfs/dbraw/zinc/49/23/95/521492395.db2.gz UBRVVNLZGPZGCH-UHFFFAOYSA-N 0 0 483.546 4.444 40 5 JIBBRN O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1 ZINC000027026774 527101529 /nfs/dbraw/zinc/10/15/29/527101529.db2.gz UCYFVYTTXXVSPO-HXUWFJFHSA-N 0 0 464.865 4.245 40 5 JIBBRN O=C(CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccccc1 ZINC000000793625 553782092 /nfs/dbraw/zinc/78/20/92/553782092.db2.gz ICICZALSFFZDQA-UHFFFAOYSA-N 0 0 461.503 4.485 40 5 JIBBRN Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1 ZINC000000898371 553833092 /nfs/dbraw/zinc/83/30/92/553833092.db2.gz DCXQVOGCPZIUCY-APWZRJJASA-N 0 0 467.551 4.460 40 5 JIBBRN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccc2c(c1)OCO2 ZINC000008792433 554685992 /nfs/dbraw/zinc/68/59/92/554685992.db2.gz DUVFAELAGKYFPI-INIZCTEOSA-N 0 0 491.503 4.404 40 5 biogenic JIBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NCCC(C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792403 554686009 /nfs/dbraw/zinc/68/60/09/554686009.db2.gz YPZPVZSDCARZQH-UHFFFAOYSA-N 0 0 473.529 4.150 40 5 biogenic JIBBRN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccccc1I ZINC000008895110 554784690 /nfs/dbraw/zinc/78/46/90/554784690.db2.gz MEBZZXYTUGWTPQ-UHFFFAOYSA-N 0 0 475.695 4.288 40 5 JIBBRN CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000008904435 554798692 /nfs/dbraw/zinc/79/86/92/554798692.db2.gz HSTJUZPODQTLPE-MDZDMXLPSA-N 0 0 456.930 4.205 40 5 JIBBRN COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000009312623 555088779 /nfs/dbraw/zinc/08/87/79/555088779.db2.gz DMYBEYYSUCWYDA-VDVKDMFPSA-N 0 0 487.468 4.205 40 5 JIBBRN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009313181 555089102 /nfs/dbraw/zinc/08/91/02/555089102.db2.gz SEURAFXKYPYKPI-QORCZRPOSA-N 0 0 471.469 4.499 40 5 JIBBRN COc1ccc([C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000009313179 555089161 /nfs/dbraw/zinc/08/91/61/555089161.db2.gz SEURAFXKYPYKPI-JBXUNAHCSA-N 0 0 471.469 4.499 40 5 JIBBRN COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009313180 555089169 /nfs/dbraw/zinc/08/91/69/555089169.db2.gz SEURAFXKYPYKPI-NDBXHCKUSA-N 0 0 471.469 4.499 40 5 JIBBRN COc1ccc([C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000009313178 555089224 /nfs/dbraw/zinc/08/92/24/555089224.db2.gz SEURAFXKYPYKPI-LIONHTAISA-N 0 0 471.469 4.499 40 5 JIBBRN CCOc1ccccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])C1=O ZINC000009356704 555121918 /nfs/dbraw/zinc/12/19/18/555121918.db2.gz WGZWDBGGJLQTEJ-ZLNRFVROSA-N 0 0 459.458 4.045 40 5 JIBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCCC3 ZINC000013388751 555394195 /nfs/dbraw/zinc/39/41/95/555394195.db2.gz NMIQHPACAXVJJH-LBPRGKRZSA-N 0 0 458.565 4.210 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1 ZINC000013425370 555399400 /nfs/dbraw/zinc/39/94/00/555399400.db2.gz HQUOCFOXIRONCB-UHFFFAOYSA-N 0 0 465.491 4.239 40 5 JIBBRN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnnn3C3CCCCC3)c3ccc(F)cc3)CC2)cc1 ZINC000013503737 555461616 /nfs/dbraw/zinc/46/16/16/555461616.db2.gz PTRDIZIZLVWTRF-HSZRJFAPSA-N 0 0 465.533 4.137 40 5 JIBBRN O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000013563365 555498394 /nfs/dbraw/zinc/49/83/94/555498394.db2.gz NLZTVDTXMOKTRZ-HXUWFJFHSA-N 0 0 495.557 4.213 40 5 JIBBRN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccc(NC(C)=O)c1 ZINC000019929475 555546934 /nfs/dbraw/zinc/54/69/34/555546934.db2.gz KZDRCZWCXWLPOC-UHFFFAOYSA-N 0 0 474.930 4.216 40 5 JIBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013678048 555569272 /nfs/dbraw/zinc/56/92/72/555569272.db2.gz FMJRKENKGARBPD-CQSZACIVSA-N 0 0 472.350 4.082 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013678797 555570214 /nfs/dbraw/zinc/57/02/14/555570214.db2.gz LBJPGXPGLHXRTB-OAHLLOKOSA-N 0 0 486.377 4.391 40 5 JIBBRN Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2C)c(C)c1 ZINC000020004833 555578643 /nfs/dbraw/zinc/57/86/43/555578643.db2.gz ZBJCMXCADXXFIF-JOCHJYFZSA-N 0 0 481.574 4.357 40 5 JIBBRN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1Br ZINC000014009750 555669769 /nfs/dbraw/zinc/66/97/69/555669769.db2.gz WTEPDLPIDQKRCU-UHFFFAOYSA-N 0 0 459.119 4.247 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000010315154 555682032 /nfs/dbraw/zinc/68/20/32/555682032.db2.gz KFZJUXJDOGTDIC-UHFFFAOYSA-N 0 0 455.492 4.273 40 5 JIBBRN CCn1c2ccccc2c2cc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)ccc21 ZINC000010315341 555682321 /nfs/dbraw/zinc/68/23/21/555682321.db2.gz NGARFEKXEIOZSU-UHFFFAOYSA-N 0 0 480.546 4.436 40 5 JIBBRN Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3C[C@@H]2C)cc1 ZINC000010327005 555685700 /nfs/dbraw/zinc/68/57/00/555685700.db2.gz QWLIXSGIJYKCEB-INIZCTEOSA-N 0 0 451.504 4.295 40 5 JIBBRN CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000014271278 555765810 /nfs/dbraw/zinc/76/58/10/555765810.db2.gz HFUXAFSJYYBLLD-UHFFFAOYSA-N 0 0 469.567 4.451 40 5 JIBBRN O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000014275974 555782579 /nfs/dbraw/zinc/78/25/79/555782579.db2.gz HXJHMWUDAIVRSU-UHFFFAOYSA-N 0 0 495.220 4.345 40 5 JIBBRN C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C(N)=O)C1 ZINC000014276584 555784037 /nfs/dbraw/zinc/78/40/37/555784037.db2.gz VCIXTARTAYTYPN-NSHDSACASA-N 0 0 484.559 4.267 40 5 JIBBRN COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000020528708 555792912 /nfs/dbraw/zinc/79/29/12/555792912.db2.gz LBPIMNZTVRHMEL-UHFFFAOYSA-N 0 0 474.945 4.204 40 5 JIBBRN COc1c([N+](=O)[O-])cc(NC(=O)c2cc(I)ccc2Cl)cc1[N+](=O)[O-] ZINC000020528945 555793552 /nfs/dbraw/zinc/79/35/52/555793552.db2.gz KGVNLMFXHXJXNU-UHFFFAOYSA-N 0 0 477.598 4.022 40 5 JIBBRN Cc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000014412413 555811407 /nfs/dbraw/zinc/81/14/07/555811407.db2.gz OMKXGYZWQHFJLQ-UHFFFAOYSA-N 0 0 457.483 4.185 40 5 JIBBRN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000015438987 555909014 /nfs/dbraw/zinc/90/90/14/555909014.db2.gz MLTBXYWOMMSKKX-UHFFFAOYSA-N 0 0 455.492 4.355 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1[N+](=O)[O-] ZINC000022579352 555939273 /nfs/dbraw/zinc/93/92/73/555939273.db2.gz REVGOVHRRBPBHQ-UHFFFAOYSA-N 0 0 467.551 4.061 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016384648 556136955 /nfs/dbraw/zinc/13/69/55/556136955.db2.gz UCFSAQYZGFCWBJ-UHFFFAOYSA-N 0 0 458.780 4.138 40 5 JIBBRN O=C(CC12C[C@H]3C[C@H](CC(Br)(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013075694 556277525 /nfs/dbraw/zinc/27/75/25/556277525.db2.gz IQEUXVUXVPCISO-RGMRCXJASA-N 0 0 462.388 4.367 40 5 JIBBRN CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000018102155 556288042 /nfs/dbraw/zinc/28/80/42/556288042.db2.gz ZNSABAHOLSKQRR-VJBWXMMDSA-N 0 0 459.458 4.045 40 5 JIBBRN COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc([N+](=O)[O-])c5)nc4nc3C2)c(OC)c1 ZINC000019816954 556383443 /nfs/dbraw/zinc/38/34/43/556383443.db2.gz SZCRIGBEINEYPE-OAHLLOKOSA-N 0 0 491.529 4.255 40 5 JIBBRN 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UJUZNQJSUSTSCB-UHFFFAOYSA-N 0 0 452.294 4.041 40 5 JIBBRN COc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000006156960 194416233 /nfs/dbraw/zinc/41/62/33/194416233.db2.gz DIJUOWQIIWVKKR-UHFFFAOYSA-N 0 0 491.529 4.494 40 5 JIBBRN Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2c1 ZINC000006409668 194425637 /nfs/dbraw/zinc/42/56/37/194425637.db2.gz NUGTZHAVYIZMRS-UHFFFAOYSA-N 0 0 481.505 4.275 40 5 JIBBRN CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc([N+](=O)[O-])cc2)=N[C@@H]1c1ccc(OC)cc1 ZINC000006545379 194430231 /nfs/dbraw/zinc/43/02/31/194430231.db2.gz WOOQCINSCMLUDT-OAQYLSRUSA-N 0 0 469.519 4.057 40 5 JIBBRN Cc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000008832610 194486670 /nfs/dbraw/zinc/48/66/70/194486670.db2.gz ITGVNHUUSGGVPX-UHFFFAOYSA-N 0 0 468.897 4.364 40 5 JIBBRN Cc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@H]34)C2O)cc1 ZINC000009348606 194706326 /nfs/dbraw/zinc/70/63/26/194706326.db2.gz OWGVCJCUKNFNLY-VPBXCIAMSA-N 0 0 479.492 4.302 40 5 JIBBRN COc1cc(C=C(NC(=O)c2ccccc2)c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc(OC)c1OC ZINC000008652857 521922712 /nfs/dbraw/zinc/92/27/12/521922712.db2.gz CEXWZNYRQWATKW-RGVLZGJSSA-N 0 0 474.473 4.425 40 5 JIBBRN CCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1 ZINC000019929355 523223090 /nfs/dbraw/zinc/22/30/90/523223090.db2.gz ATDUGPQOIXHMGK-UHFFFAOYSA-N 0 0 468.539 4.179 40 5 JIBBRN COc1ccc(CCn2ccc3nc4ccn(Cc5ccccc5)c(=O)c4cc3c2=O)cc1OC ZINC000040398778 523986280 /nfs/dbraw/zinc/98/62/80/523986280.db2.gz JKUDCKGGLIEXFE-UHFFFAOYSA-N 0 0 467.525 4.020 40 5 JIBBRN COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000022518574 524363333 /nfs/dbraw/zinc/36/33/33/524363333.db2.gz KXSSPVHOPLTKDF-LJQANCHMSA-N 0 0 497.573 4.293 40 5 JIBBRN O=[N+]([O-])c1ccc(N2CCN([C@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)cc1 ZINC000019343039 527362968 /nfs/dbraw/zinc/36/29/68/527362968.db2.gz NIVMIVXHEIGNFC-OAQYLSRUSA-N 0 0 453.572 4.060 40 5 JIBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)c1 ZINC000020452356 527388632 /nfs/dbraw/zinc/38/86/32/527388632.db2.gz UDVATGOMQVZXLV-UHFFFAOYSA-N 0 0 497.554 4.491 40 5 JIBBRN COc1ccc(CNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)c(OC)c1 ZINC000008792109 554685320 /nfs/dbraw/zinc/68/53/20/554685320.db2.gz ZAUOTKGLYMGSMK-UHFFFAOYSA-N 0 0 493.519 4.304 40 5 biogenic JIBBRN Cc1cc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 ZINC000008833175 554730069 /nfs/dbraw/zinc/73/00/69/554730069.db2.gz POWMUVDGYBZWEQ-UHFFFAOYSA-N 0 0 493.545 4.476 40 5 JIBBRN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008902499 554796303 /nfs/dbraw/zinc/79/63/03/554796303.db2.gz ZLVYPCSTGKUODL-JXMROGBWSA-N 0 0 464.434 4.252 40 5 JIBBRN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)[C@@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN23)cc1 ZINC000008971439 554844009 /nfs/dbraw/zinc/84/40/09/554844009.db2.gz FHSJOLPRYSEWQK-JBXUNAHCSA-N 0 0 457.486 4.089 40 5 JIBBRN COc1ccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)cc1 ZINC000009062364 554879776 /nfs/dbraw/zinc/87/97/76/554879776.db2.gz RPYWKJYUNHDSSP-UHFFFAOYSA-N 0 0 459.418 4.158 40 5 JIBBRN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009142381 554935457 /nfs/dbraw/zinc/93/54/57/554935457.db2.gz HMWIEONIYBOSNE-UHFFFAOYSA-N 0 0 458.721 4.455 40 5 JIBBRN COc1cc([C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])ccc1O ZINC000009312620 555088824 /nfs/dbraw/zinc/08/88/24/555088824.db2.gz DMYBEYYSUCWYDA-KTJVCJKDSA-N 0 0 487.468 4.205 40 5 JIBBRN CCOc1ccc([C@H](c2nnnn2C(C)(C)CC)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000013504143 555462778 /nfs/dbraw/zinc/46/27/78/555462778.db2.gz DZBAOTAYPGCWEI-HSZRJFAPSA-N 0 0 479.585 4.037 40 5 JIBBRN Cc1c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000010128795 555634635 /nfs/dbraw/zinc/63/46/35/555634635.db2.gz VPLZTVXOWNLJOB-FQEVSTJZSA-N 0 0 473.938 4.085 40 5 JIBBRN COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000020153184 555671828 /nfs/dbraw/zinc/67/18/28/555671828.db2.gz QIYNOHUYTDZXIO-UHFFFAOYSA-N 0 0 496.545 4.083 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000014155243 555713126 /nfs/dbraw/zinc/71/31/26/555713126.db2.gz IPKPVXZLXODTEV-UHFFFAOYSA-N 0 0 455.492 4.273 40 5 JIBBRN COc1ccc(Cl)cc1N(CC(=O)N1CCC[C@H](C)C1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000010541512 555724560 /nfs/dbraw/zinc/72/45/60/555724560.db2.gz QICJPEIXAHLVMS-HNNXBMFYSA-N 0 0 495.985 4.019 40 5 JIBBRN O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000014269574 555759471 /nfs/dbraw/zinc/75/94/71/555759471.db2.gz FBDVATAOOSWRDW-UHFFFAOYSA-N 0 0 463.903 4.274 40 5 JIBBRN CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000014271567 555766709 /nfs/dbraw/zinc/76/67/09/555766709.db2.gz FQMVTGIMUOESCW-LLVKDONJSA-N 0 0 460.581 4.033 40 5 JIBBRN CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000014273469 555773259 /nfs/dbraw/zinc/77/32/59/555773259.db2.gz ROYBYKITMVKHHQ-JXMROGBWSA-N 0 0 456.930 4.349 40 5 JIBBRN COc1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)C(C)C ZINC000014276103 555782844 /nfs/dbraw/zinc/78/28/44/555782844.db2.gz RXYLQBVZSOSGHI-UHFFFAOYSA-N 0 0 499.593 4.315 40 5 JIBBRN Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000021595699 555853609 /nfs/dbraw/zinc/85/36/09/555853609.db2.gz APNQKXOZLSOGEQ-UHFFFAOYSA-N 0 0 456.553 4.025 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000022232806 555892510 /nfs/dbraw/zinc/89/25/10/555892510.db2.gz NJRGCEAIZZXKNU-UHFFFAOYSA-N 0 0 487.509 4.026 40 5 JIBBRN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000016037198 556119869 /nfs/dbraw/zinc/11/98/69/556119869.db2.gz HTFGQORUFSEBGG-ZYQDXHPFSA-N 0 0 495.491 4.002 40 5 JIBBRN 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COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)cc1Cl ZINC000019856233 555514522 /nfs/dbraw/zinc/51/45/22/555514522.db2.gz AETOZOHPBOSLNF-UHFFFAOYSA-N 0 0 489.937 4.399 40 5 JIBBRN O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 ZINC000013633047 555543138 /nfs/dbraw/zinc/54/31/38/555543138.db2.gz KYOBZUKKRTXMRQ-QGZVFWFLSA-N 0 0 479.364 4.455 40 5 JIBBRN O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000013633019 555543221 /nfs/dbraw/zinc/54/32/21/555543221.db2.gz MOMBVUHWVQVNFN-UHFFFAOYSA-N 0 0 457.490 4.311 40 5 JIBBRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000019934579 555551925 /nfs/dbraw/zinc/55/19/25/555551925.db2.gz QBNLEIDJFNKUKK-PXLXIMEGSA-N 0 0 495.557 4.469 40 5 JIBBRN Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000020004736 555578742 /nfs/dbraw/zinc/57/87/42/555578742.db2.gz UOJOLEIZSRCWHX-QFIPXVFZSA-N 0 0 467.547 4.048 40 5 JIBBRN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000013805556 555623221 /nfs/dbraw/zinc/62/32/21/555623221.db2.gz IKRQVWJBYZXCQS-ACRUOGEOSA-N 0 0 467.840 4.438 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000014135385 555703071 /nfs/dbraw/zinc/70/30/71/555703071.db2.gz ZGSSJZPAHSEXPW-UHFFFAOYSA-N 0 0 473.938 4.386 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1[N+](=O)[O-] ZINC000014269209 555758191 /nfs/dbraw/zinc/75/81/91/555758191.db2.gz UYSUKZLTQSABGW-UHFFFAOYSA-N 0 0 453.524 4.051 40 5 JIBBRN O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000014269585 555759423 /nfs/dbraw/zinc/75/94/23/555759423.db2.gz MKVQNRITWWDFAY-UHFFFAOYSA-N 0 0 463.903 4.274 40 5 JIBBRN CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000014269558 555759439 /nfs/dbraw/zinc/75/94/39/555759439.db2.gz VFHGJQHZFGXRSP-UHFFFAOYSA-N 0 0 469.567 4.451 40 5 JIBBRN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cccc(I)c1 ZINC000014275936 555782298 /nfs/dbraw/zinc/78/22/98/555782298.db2.gz COFLIZXAISHCPO-UHFFFAOYSA-N 0 0 475.695 4.288 40 5 JIBBRN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000014279230 555790758 /nfs/dbraw/zinc/79/07/58/555790758.db2.gz MQKJEJSKEPSTJG-UHFFFAOYSA-N 0 0 499.999 4.405 40 5 JIBBRN CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000020529009 555793808 /nfs/dbraw/zinc/79/38/08/555793808.db2.gz PZHFKJSROFGKHX-UHFFFAOYSA-N 0 0 458.518 4.372 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(F)cc2)cc1 ZINC000014410729 555809732 /nfs/dbraw/zinc/80/97/32/555809732.db2.gz UXGPJMDLAMXRJI-UHFFFAOYSA-N 0 0 457.483 4.185 40 5 JIBBRN Cc1cc(C)cc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1 ZINC000014413190 555812319 /nfs/dbraw/zinc/81/23/19/555812319.db2.gz HAFPPBXKIWXEEX-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(C)cc2)cc1 ZINC000014413502 555812628 /nfs/dbraw/zinc/81/26/28/555812628.db2.gz MXQPEVCZAYGVLE-UHFFFAOYSA-N 0 0 469.519 4.054 40 5 JIBBRN CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 ZINC000015019510 555861247 /nfs/dbraw/zinc/86/12/47/555861247.db2.gz OQLMHZLPROUSKD-CYBMUJFWSA-N 0 0 473.942 4.326 40 5 JIBBRN Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cccc1[N+](=O)[O-] ZINC000015790722 556007038 /nfs/dbraw/zinc/00/70/38/556007038.db2.gz IMEPDTCOKOWPAV-UHFFFAOYSA-N 0 0 472.350 4.249 40 5 JIBBRN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccc(Cl)c1 ZINC000016398793 556137208 /nfs/dbraw/zinc/13/72/08/556137208.db2.gz RUKOUFLMCQXBRL-UHFFFAOYSA-N 0 0 472.876 4.104 40 5 JIBBRN C[C@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@@H]2C1 ZINC000018144590 556293952 /nfs/dbraw/zinc/29/39/52/556293952.db2.gz OWFNTBBKSTWTDP-MORSLUCNSA-N 0 0 484.892 4.214 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019818610 556386736 /nfs/dbraw/zinc/38/67/36/556386736.db2.gz RFWNJPZHMKDPID-XZOQPEGZSA-N 0 0 470.485 4.260 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1 ZINC000032124920 556428146 /nfs/dbraw/zinc/42/81/46/556428146.db2.gz PIIJLEXUIHRMLY-YVLHZVERSA-N 0 0 493.950 4.008 40 5 JIBBRN O=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)cc1 ZINC000032640717 556463449 /nfs/dbraw/zinc/46/34/49/556463449.db2.gz JDVQDGFBIYJXBI-DLBZAZTESA-N 0 0 472.375 4.177 40 5 JIBBRN COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000057317212 569598434 /nfs/dbraw/zinc/59/84/34/569598434.db2.gz QBHBPBFBSJQPCS-LHHJGKSTSA-N 0 0 486.528 4.218 40 5 JIBBRN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 ZINC000057317231 569598495 /nfs/dbraw/zinc/59/84/95/569598495.db2.gz CCTZKEDPDIFAKX-UHFFFAOYSA-N 0 0 452.191 4.420 40 5 JIBBRN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Br)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000059503334 569606323 /nfs/dbraw/zinc/60/63/23/569606323.db2.gz PMASRYMKSDIVKC-ISQHLFTMSA-N 0 0 475.298 4.234 40 5 JIBBRN COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc([N+](=O)[O-])cc5)c(=O)n42)c2ccccc2CC3)c1 ZINC000059678137 569607461 /nfs/dbraw/zinc/60/74/61/569607461.db2.gz QQYLXLVEFQVJGO-GVMLUORFSA-N 0 0 495.560 4.236 40 5 JIBBRN Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)c1 ZINC000033665836 569630332 /nfs/dbraw/zinc/63/03/32/569630332.db2.gz GPQOMXHQVXVOOU-UHFFFAOYSA-N 0 0 469.519 4.338 40 5 JIBBRN O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000035213026 569678358 /nfs/dbraw/zinc/67/83/58/569678358.db2.gz YWCPFCQYTUVFEP-UHFFFAOYSA-N 0 0 477.030 4.378 40 5 JIBBRN Cc1cc(Br)cc(Br)c1OCC(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21 ZINC000073642522 569704599 /nfs/dbraw/zinc/70/45/99/569704599.db2.gz BYUSGUJFNFNEDN-UHFFFAOYSA-N 0 0 497.143 4.273 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]23)C1O ZINC000097477324 569745224 /nfs/dbraw/zinc/74/52/24/569745224.db2.gz HWJLUUFLOUQPQJ-WUEDSLEZSA-N 0 0 479.492 4.176 40 5 JIBBRN O=C1[C@H]2[C@H](ON(c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2)C(=O)N1c1ccc(Br)cc1 ZINC000101075913 569781597 /nfs/dbraw/zinc/78/15/97/569781597.db2.gz WBNRSNDIXOEGFN-NJYVYQBISA-N 0 0 494.301 4.408 40 5 JIBBRN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc(NC(=O)c2ccccc2O)c1 ZINC000039757769 569811487 /nfs/dbraw/zinc/81/14/87/569811487.db2.gz DMOXNOZVVVRGLM-UHFFFAOYSA-N 0 0 461.459 4.324 40 5 JIBBRN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000040033057 569814375 /nfs/dbraw/zinc/81/43/75/569814375.db2.gz UFQWVJHHJDITAR-SJJVXOANSA-N 0 0 495.560 4.236 40 5 JIBBRN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000103531158 569835852 /nfs/dbraw/zinc/83/58/52/569835852.db2.gz HTFGQORUFSEBGG-JBXUNAHCSA-N 0 0 495.491 4.002 40 5 JIBBRN CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000104096231 569840815 /nfs/dbraw/zinc/84/08/15/569840815.db2.gz QXIDFEOJZZYFSR-UCQKPKSFSA-N 0 0 473.510 4.343 40 5 JIBBRN Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000107770058 569857368 /nfs/dbraw/zinc/85/73/68/569857368.db2.gz VMUAYMGCKZQBBA-UHFFFAOYSA-N 0 0 455.492 4.030 40 5 JIBBRN O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O)N1CCCC1 ZINC000205912021 569874554 /nfs/dbraw/zinc/87/45/54/569874554.db2.gz RLJRZZBPWTZAQL-LICLKQGHSA-N 0 0 461.883 4.167 40 5 JIBBRN CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000223149046 569901189 /nfs/dbraw/zinc/90/11/89/569901189.db2.gz WMMODSOSPVRREZ-HOTGVXAUSA-N 0 0 476.371 4.232 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 ZINC000223472524 569912482 /nfs/dbraw/zinc/91/24/82/569912482.db2.gz TUTRKXGBQVWSEP-XZOQPEGZSA-N 0 0 456.531 4.348 40 5 JIBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 ZINC000223509886 569913999 /nfs/dbraw/zinc/91/39/99/569913999.db2.gz OWMPACNTUSTVEC-GOTSBHOMSA-N 0 0 456.531 4.348 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 ZINC000223549430 569915587 /nfs/dbraw/zinc/91/55/87/569915587.db2.gz KIRZYTLLDYVIMH-GOTSBHOMSA-N 0 0 456.531 4.348 40 5 JIBBRN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223744312 569921938 /nfs/dbraw/zinc/92/19/38/569921938.db2.gz GGARCWIBSABDJV-FCHUYYIVSA-N 0 0 466.519 4.176 40 5 JIBBRN CC(C)c1ccccc1OCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000223752432 569922161 /nfs/dbraw/zinc/92/21/61/569922161.db2.gz GHEKJPKVGXRSFD-UHFFFAOYSA-N 0 0 497.573 4.109 40 5 JIBBRN CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224312713 569940080 /nfs/dbraw/zinc/94/00/80/569940080.db2.gz LGNIVZRMAMKEQJ-FQEVSTJZSA-N 0 0 463.987 4.425 40 5 JIBBRN 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C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223868660 569925664 /nfs/dbraw/zinc/92/56/64/569925664.db2.gz XJKNQNHYILHVFY-KRWDZBQOSA-N 0 0 473.570 4.443 40 5 JIBBRN CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224277595 569938987 /nfs/dbraw/zinc/93/89/87/569938987.db2.gz ZZMHDCKAOXFQGG-JOCHJYFZSA-N 0 0 483.565 4.157 40 5 JIBBRN COc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NCC(C)C)cc1 ZINC000224456330 569945043 /nfs/dbraw/zinc/94/50/43/569945043.db2.gz QFQABJNHJLAIKS-GOSISDBHSA-N 0 0 473.595 4.026 40 5 JIBBRN C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000224705793 569954319 /nfs/dbraw/zinc/95/43/19/569954319.db2.gz NEINYZSKYHIADV-INIZCTEOSA-N 0 0 488.382 4.376 40 5 JIBBRN COc1cc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-] ZINC000224727363 569954976 /nfs/dbraw/zinc/95/49/76/569954976.db2.gz PJHNJXFUKVVWNM-IBGZPJMESA-N 0 0 483.565 4.157 40 5 JIBBRN 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COc1cc([N+](=O)[O-])c2nc(C(Br)(Br)Br)ccc2c1[N+](=O)[O-] ZINC000004822202 522974420 /nfs/dbraw/zinc/97/44/20/522974420.db2.gz YFPQCHFXZOLMGN-UHFFFAOYSA-N 0 0 499.897 4.355 40 5 JIBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 ZINC000008759142 522979160 /nfs/dbraw/zinc/97/91/60/522979160.db2.gz KEOYYCQMRZKVST-UHFFFAOYSA-N 0 0 465.285 4.147 40 5 JIBBRN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(Br)cc1 ZINC000014071298 523230480 /nfs/dbraw/zinc/23/04/80/523230480.db2.gz CDJSCJMCDCMGMA-UHFFFAOYSA-N 0 0 462.329 4.367 40 5 JIBBRN C[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012490352 526009243 /nfs/dbraw/zinc/00/92/43/526009243.db2.gz ZHWQTMGNAJJAQY-LLVKDONJSA-N 0 0 462.329 4.272 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c(Cl)c1 ZINC000022535085 526143621 /nfs/dbraw/zinc/14/36/21/526143621.db2.gz UDGASVJFKNOMBT-UHFFFAOYSA-N 0 0 453.351 4.047 40 5 JIBBRN 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O=c1[nH]c(=O)c2ccc3c4ccc5c(=O)n(-c6ccccc6)c(=O)c6ccc(c7ccc1c2c73)c4c65 ZINC000005386999 554489276 /nfs/dbraw/zinc/48/92/76/554489276.db2.gz GXVMPSBKWSPHIF-UHFFFAOYSA-N 0 0 466.452 4.479 40 5 JIBBRN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1ccc2c(c1)OCO2 ZINC000008792201 554685544 /nfs/dbraw/zinc/68/55/44/554685544.db2.gz QYIJAHZWSXYQIX-UHFFFAOYSA-N 0 0 477.476 4.016 40 5 biogenic JIBBRN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccc2c(c1)OCO2 ZINC000008792436 554685997 /nfs/dbraw/zinc/68/59/97/554685997.db2.gz DUVFAELAGKYFPI-MRXNPFEDSA-N 0 0 491.503 4.404 40 5 biogenic JIBBRN O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008831487 554722611 /nfs/dbraw/zinc/72/26/11/554722611.db2.gz OVHNDNHMPKMGAG-UHFFFAOYSA-N 0 0 453.568 4.312 40 5 JIBBRN Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)c1 ZINC000008832305 554726124 /nfs/dbraw/zinc/72/61/24/554726124.db2.gz GFWDCYDOSJUYJR-UHFFFAOYSA-N 0 0 460.490 4.244 40 5 JIBBRN 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CC[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 ZINC000022429766 522685562 /nfs/dbraw/zinc/68/55/62/522685562.db2.gz JNKBQJPYUCLEQE-HSZRJFAPSA-N 0 0 467.547 4.366 40 5 JIBBRN COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(O)cc2)cc1 ZINC000006157252 523322762 /nfs/dbraw/zinc/32/27/62/523322762.db2.gz UEFHXIKHLYETSO-UHFFFAOYSA-N 0 0 477.502 4.288 40 5 JIBBRN Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000020004739 524322296 /nfs/dbraw/zinc/32/22/96/524322296.db2.gz UOJOLEIZSRCWHX-JOCHJYFZSA-N 0 0 467.547 4.048 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1Cl ZINC000016312720 526143390 /nfs/dbraw/zinc/14/33/90/526143390.db2.gz MERONNMQEONWNT-UHFFFAOYSA-N 0 0 453.351 4.047 40 5 JIBBRN O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1Cl ZINC000016384044 527457715 /nfs/dbraw/zinc/45/77/15/527457715.db2.gz RPHLKCFAPBYQHC-UHFFFAOYSA-N 0 0 473.769 4.392 40 5 JIBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NCc6ccccc6)ccc5n(c43)c(=O)c2c1OC ZINC000008792346 554685853 /nfs/dbraw/zinc/68/58/53/554685853.db2.gz LSKWPSXTYOUBLU-UHFFFAOYSA-N 0 0 493.519 4.304 40 5 biogenic JIBBRN O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000008898598 554789065 /nfs/dbraw/zinc/78/90/65/554789065.db2.gz UJJAHSMGRYPSTI-UHFFFAOYSA-N 0 0 484.425 4.243 40 5 JIBBRN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009064663 554883021 /nfs/dbraw/zinc/88/30/21/554883021.db2.gz AJDDEEFVHSAAFB-UHFFFAOYSA-N 0 0 463.903 4.274 40 5 JIBBRN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Oc2ccccc2Br)c1 ZINC000013305752 555374971 /nfs/dbraw/zinc/37/49/71/555374971.db2.gz SYEMYGROAUWXAJ-UHFFFAOYSA-N 0 0 477.292 4.377 40 5 JIBBRN COC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013424292 555398481 /nfs/dbraw/zinc/39/84/81/555398481.db2.gz GJNPUCCMQYWDBO-UHFFFAOYSA-N 0 0 457.439 4.395 40 5 JIBBRN CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000019933805 555550984 /nfs/dbraw/zinc/55/09/84/555550984.db2.gz SWUQLPOVCAKVCC-GOSISDBHSA-N 0 0 483.546 4.066 40 5 JIBBRN COc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2C)N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000019936242 555554064 /nfs/dbraw/zinc/55/40/64/555554064.db2.gz LFGMVQXGVLTXBY-QHCPKHFHSA-N 0 0 483.546 4.302 40 5 JIBBRN COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000013668772 555558020 /nfs/dbraw/zinc/55/80/20/555558020.db2.gz GJMMRICEUSWRLS-GOSISDBHSA-N 0 0 495.557 4.085 40 5 JIBBRN O=C(CNC(=O)c1ccc(Cl)cc1)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010041849 555606583 /nfs/dbraw/zinc/60/65/83/555606583.db2.gz FEHSGYFHVBUIOZ-JOCHJYFZSA-N 0 0 452.850 4.145 40 5 JIBBRN CCOc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@@H]2C1=O ZINC000013804791 555623025 /nfs/dbraw/zinc/62/30/25/555623025.db2.gz WGZWDBGGJLQTEJ-VJBWXMMDSA-N 0 0 459.458 4.045 40 5 JIBBRN Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000020153180 555671830 /nfs/dbraw/zinc/67/18/30/555671830.db2.gz ASAZTHSLBSIGIQ-UHFFFAOYSA-N 0 0 480.546 4.383 40 5 JIBBRN COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000020153358 555672420 /nfs/dbraw/zinc/67/24/20/555672420.db2.gz UBTKAPVNSUHLTQ-UHFFFAOYSA-N 0 0 496.545 4.083 40 5 JIBBRN Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)c1 ZINC000014117206 555692512 /nfs/dbraw/zinc/69/25/12/555692512.db2.gz QFLKICDQDIGAOC-UHFFFAOYSA-N 0 0 461.931 4.303 40 5 JIBBRN CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014122456 555695352 /nfs/dbraw/zinc/69/53/52/555695352.db2.gz QBRGPPGQCQBNIG-UHFFFAOYSA-N 0 0 461.931 4.478 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000014135508 555703372 /nfs/dbraw/zinc/70/33/72/555703372.db2.gz YCXDAISXCYUKET-UHFFFAOYSA-N 0 0 473.938 4.386 40 5 JIBBRN COc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1 ZINC000014152508 555708168 /nfs/dbraw/zinc/70/81/68/555708168.db2.gz XAYCYURORJMLMP-UHFFFAOYSA-N 0 0 454.295 4.426 40 5 JIBBRN Cc1ccc(Cl)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000020239107 555733084 /nfs/dbraw/zinc/73/30/84/555733084.db2.gz KHQTZNQXZVKOON-UHFFFAOYSA-N 0 0 459.911 4.391 40 5 JIBBRN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000014269675 555759806 /nfs/dbraw/zinc/75/98/06/555759806.db2.gz YHJMUWMNZKBUFS-UHFFFAOYSA-N 0 0 458.721 4.455 40 5 JIBBRN CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000014271125 555765198 /nfs/dbraw/zinc/76/51/98/555765198.db2.gz VOOFIOGVDDOKLL-UHFFFAOYSA-N 0 0 455.584 4.476 40 5 JIBBRN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000014271941 555768194 /nfs/dbraw/zinc/76/81/94/555768194.db2.gz IRRPWRHKIIWYLE-DUXPYHPUSA-N 0 0 461.774 4.306 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Br)cc(Br)c1OC ZINC000014272873 555771375 /nfs/dbraw/zinc/77/13/75/555771375.db2.gz JCVYTRPQMJFHKA-UHFFFAOYSA-N 0 0 460.078 4.389 40 5 JIBBRN CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000014273394 555773080 /nfs/dbraw/zinc/77/30/80/555773080.db2.gz JYDLBOKTHFVXEF-UHFFFAOYSA-N 0 0 451.310 4.213 40 5 JIBBRN CC(C)COc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 ZINC000014273776 555774564 /nfs/dbraw/zinc/77/45/64/555774564.db2.gz OHVJMXXMAJAOEH-UHFFFAOYSA-N 0 0 476.986 4.120 40 5 JIBBRN O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000014274740 555778009 /nfs/dbraw/zinc/77/80/09/555778009.db2.gz LAAJYUOKCZUTNA-UHFFFAOYSA-N 0 0 479.518 4.167 40 5 JIBBRN COc1cc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1 ZINC000014278745 555789359 /nfs/dbraw/zinc/78/93/59/555789359.db2.gz KGUINCMCIOXHGR-UHFFFAOYSA-N 0 0 482.518 4.006 40 5 JIBBRN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000014411784 555810973 /nfs/dbraw/zinc/81/09/73/555810973.db2.gz VSVLQUQELLHVLO-UHFFFAOYSA-N 0 0 453.520 4.354 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 ZINC000022233762 555894254 /nfs/dbraw/zinc/89/42/54/555894254.db2.gz AKPVDVDOCRBQQN-UHFFFAOYSA-N 0 0 487.509 4.026 40 5 JIBBRN Cc1cc(OCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3Cl)no2)ccc1[N+](=O)[O-] ZINC000022257593 555905340 /nfs/dbraw/zinc/90/53/40/555905340.db2.gz XHUGEMXTUBFKKH-UHFFFAOYSA-N 0 0 451.266 4.297 40 5 JIBBRN CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2s1 ZINC000022564314 555935270 /nfs/dbraw/zinc/93/52/70/555935270.db2.gz DMNUPAACBBYKAU-UHFFFAOYSA-N 0 0 457.537 4.378 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-] ZINC000022819981 555955009 /nfs/dbraw/zinc/95/50/09/555955009.db2.gz WGVFQQDYDIWQRK-UHFFFAOYSA-N 0 0 499.330 4.342 40 5 JIBBRN CCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000016678268 556150408 /nfs/dbraw/zinc/15/04/08/556150408.db2.gz ZYOJTQKSMDZJNH-UHFFFAOYSA-N 0 0 496.511 4.239 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000019161032 556332092 /nfs/dbraw/zinc/33/20/92/556332092.db2.gz WSJJPLADCKRVSN-UHFFFAOYSA-N 0 0 453.520 4.096 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019820305 556389385 /nfs/dbraw/zinc/38/93/85/556389385.db2.gz MMHSJBJPLIXQNE-XZOQPEGZSA-N 0 0 470.485 4.260 40 5 JIBBRN CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Br)c1 ZINC000032114480 556421038 /nfs/dbraw/zinc/42/10/38/556421038.db2.gz KWFQACZUHZPZOV-UHFFFAOYSA-N 0 0 465.329 4.079 40 5 JIBBRN O=C1S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 ZINC000032124576 556427229 /nfs/dbraw/zinc/42/72/29/556427229.db2.gz RJVNXDQNKKARFF-FXBPXSCXSA-N 0 0 494.934 4.298 40 5 JIBBRN O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008640591 569592431 /nfs/dbraw/zinc/59/24/31/569592431.db2.gz IXSPUJVRSASEHF-UHFFFAOYSA-N 0 0 450.929 4.156 40 5 JIBBRN COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-] ZINC000139149509 569867283 /nfs/dbraw/zinc/86/72/83/569867283.db2.gz PXSHRYKVNXAKKH-GTWFGUSFSA-N 0 0 495.560 4.236 40 5 JIBBRN CC(C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000205707073 569874183 /nfs/dbraw/zinc/87/41/83/569874183.db2.gz KSHYJSQNPKDGBR-GIJQJNRQSA-N 0 0 487.446 4.283 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O ZINC000215218673 569877252 /nfs/dbraw/zinc/87/72/52/569877252.db2.gz OHIRZYODNMEJFH-CXUHLZMHSA-N 0 0 496.282 4.445 40 5 JIBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 ZINC000222755136 569890324 /nfs/dbraw/zinc/89/03/24/569890324.db2.gz HNBYHQITKJUKPR-UHFFFAOYSA-N 0 0 475.526 4.260 40 5 JIBBRN O=[N+]([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 ZINC000223329460 569907722 /nfs/dbraw/zinc/90/77/22/569907722.db2.gz DEPHWWICOFVFKO-MTNREXPMSA-N 0 0 450.520 4.401 40 5 JIBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 ZINC000223509723 569914018 /nfs/dbraw/zinc/91/40/18/569914018.db2.gz OWMPACNTUSTVEC-DHIUTWEWSA-N 0 0 456.531 4.348 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 ZINC000223549252 569915636 /nfs/dbraw/zinc/91/56/36/569915636.db2.gz KIRZYTLLDYVIMH-DHIUTWEWSA-N 0 0 456.531 4.348 40 5 JIBBRN CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223648704 569918855 /nfs/dbraw/zinc/91/88/55/569918855.db2.gz KKGHBMCXSZWCCU-NRFANRHFSA-N 0 0 471.554 4.014 40 5 JIBBRN CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000224312657 569940090 /nfs/dbraw/zinc/94/00/90/569940090.db2.gz LGNIVZRMAMKEQJ-HXUWFJFHSA-N 0 0 463.987 4.425 40 5 JIBBRN COc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NCC(C)C)cc1 ZINC000224456276 569945031 /nfs/dbraw/zinc/94/50/31/569945031.db2.gz QFQABJNHJLAIKS-SFHVURJKSA-N 0 0 473.595 4.026 40 5 JIBBRN 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O=[N+]([O-])c1cccc(/C=C/c2cc(/C=C/c3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c1 ZINC000016399724 527383646 /nfs/dbraw/zinc/38/36/46/527383646.db2.gz UOYMDIOKAVDLHF-FIFLTTCUSA-N 0 0 459.462 4.470 40 5 JIBBRN O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000892329 553829938 /nfs/dbraw/zinc/82/99/38/553829938.db2.gz GEAQEQVGZGNYRL-UHFFFAOYSA-N 0 0 461.503 4.338 40 5 JIBBRN COc1ccc(CCNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)cc1 ZINC000008792204 554685543 /nfs/dbraw/zinc/68/55/43/554685543.db2.gz WUWOTENPHAUUDL-UHFFFAOYSA-N 0 0 477.520 4.338 40 5 biogenic JIBBRN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c(C)c3)nn12 ZINC000008832400 554726537 /nfs/dbraw/zinc/72/65/37/554726537.db2.gz DPPOYLUYERHUBF-UHFFFAOYSA-N 0 0 463.523 4.230 40 5 JIBBRN Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000008896596 554786490 /nfs/dbraw/zinc/78/64/90/554786490.db2.gz HITPCSSKRBNUPP-ZDUSSCGKSA-N 0 0 474.608 4.341 40 5 JIBBRN CC(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000008974855 554846283 /nfs/dbraw/zinc/84/62/83/554846283.db2.gz WVFGNIMBQFZYTP-KALPRAJFSA-N 0 0 479.492 4.157 40 5 JIBBRN Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000009059328 554877866 /nfs/dbraw/zinc/87/78/66/554877866.db2.gz AOLNAAITBQQVRV-UHFFFAOYSA-N 0 0 467.429 4.052 40 5 JIBBRN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]23C)cc1 ZINC000009334839 555102214 /nfs/dbraw/zinc/10/22/14/555102214.db2.gz IFZCGEDPQUXAFJ-TZBSWOFLSA-N 0 0 459.458 4.045 40 5 JIBBRN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)c1 ZINC000009501937 555286355 /nfs/dbraw/zinc/28/63/55/555286355.db2.gz YBVDIFBWHOGWLW-BDTNDASRSA-N 0 0 479.876 4.308 40 5 JIBBRN CCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000019856040 555513679 /nfs/dbraw/zinc/51/36/79/555513679.db2.gz DDELPLZONGLKAJ-UHFFFAOYSA-N 0 0 483.546 4.444 40 5 JIBBRN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000019856296 555514762 /nfs/dbraw/zinc/51/47/62/555514762.db2.gz DANNJTKYCPYLFK-UHFFFAOYSA-N 0 0 457.483 4.185 40 5 JIBBRN CCOc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccccc1 ZINC000019856445 555515674 /nfs/dbraw/zinc/51/56/74/555515674.db2.gz KZBGVFSFDRBVHW-UHFFFAOYSA-N 0 0 469.519 4.136 40 5 JIBBRN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cc(OC)cc(OC)c1 ZINC000019928867 555544809 /nfs/dbraw/zinc/54/48/09/555544809.db2.gz OIPHJAVGWOVINB-UHFFFAOYSA-N 0 0 477.930 4.275 40 5 JIBBRN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000013811062 555626837 /nfs/dbraw/zinc/62/68/37/555626837.db2.gz MIZCSTOGSNAMQH-ACRUOGEOSA-N 0 0 467.840 4.438 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000010128776 555634595 /nfs/dbraw/zinc/63/45/95/555634595.db2.gz PRXSUTRTOMKKNH-OAQYLSRUSA-N 0 0 473.938 4.085 40 5 JIBBRN CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014091749 555685012 /nfs/dbraw/zinc/68/50/12/555685012.db2.gz YEXVRJVHIUIZDY-UHFFFAOYSA-N 0 0 461.931 4.190 40 5 JIBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O ZINC000010332778 555688582 /nfs/dbraw/zinc/68/85/82/555688582.db2.gz NMIFVGAVWQDEKR-UHFFFAOYSA-N 0 0 466.730 4.268 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccccc2)cc1 ZINC000014411852 555810932 /nfs/dbraw/zinc/81/09/32/555810932.db2.gz HGKMBIWHEFDWQK-UHFFFAOYSA-N 0 0 469.519 4.136 40 5 JIBBRN CSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccc(Br)cc1-2 ZINC000015015822 555856549 /nfs/dbraw/zinc/85/65/49/555856549.db2.gz CUWQUHKCPJCHSI-MRXNPFEDSA-N 0 0 490.295 4.163 40 5 JIBBRN Cc1c(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cccc1[N+](=O)[O-] ZINC000022232812 555892481 /nfs/dbraw/zinc/89/24/81/555892481.db2.gz WTGJAZNHBHCWIB-UHFFFAOYSA-N 0 0 487.509 4.026 40 5 JIBBRN CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000022233188 555893075 /nfs/dbraw/zinc/89/30/75/555893075.db2.gz UWJPOYUKAKCSJO-UHFFFAOYSA-N 0 0 489.937 4.232 40 5 JIBBRN CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C ZINC000022247461 555897501 /nfs/dbraw/zinc/89/75/01/555897501.db2.gz KIVFYSORQSIWQH-HSZRJFAPSA-N 0 0 497.573 4.139 40 5 JIBBRN Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)c1 ZINC000022567896 555936817 /nfs/dbraw/zinc/93/68/17/555936817.db2.gz HEGNLVYSOUDDPC-UHFFFAOYSA-N 0 0 460.490 4.244 40 5 JIBBRN CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1Br ZINC000022718099 555947973 /nfs/dbraw/zinc/94/79/73/555947973.db2.gz JPSJWVYCCBUBAQ-UHFFFAOYSA-N 0 0 481.353 4.493 40 5 JIBBRN CSc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCC(C)CC1 ZINC000026119075 556248339 /nfs/dbraw/zinc/24/83/39/556248339.db2.gz CMJATLBIHNLGCV-UHFFFAOYSA-N 0 0 463.581 4.298 40 5 JIBBRN COc1cccc(N2C(=O)[C@@H]3[C@H](c4c(F)cccc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@@H]3C2=O)c1 ZINC000018068397 556283592 /nfs/dbraw/zinc/28/35/92/556283592.db2.gz XFTLROUOYLTKNN-FSSWDIPSSA-N 0 0 497.866 4.447 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019818216 556385282 /nfs/dbraw/zinc/38/52/82/556385282.db2.gz XFLNQVXXESXTEN-RTWAWAEBSA-N 0 0 450.495 4.106 40 5 JIBBRN CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019820124 556388862 /nfs/dbraw/zinc/38/88/62/556388862.db2.gz QXPRZJTWGBCSSM-GOTSBHOMSA-N 0 0 470.485 4.260 40 5 JIBBRN COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc([N+](=O)[O-])cc5)c(=O)n42)c2ccccc2CC3)c1 ZINC000059678133 569607451 /nfs/dbraw/zinc/60/74/51/569607451.db2.gz QQYLXLVEFQVJGO-KMBIYUNPSA-N 0 0 495.560 4.236 40 5 JIBBRN CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035808593 569712115 /nfs/dbraw/zinc/71/21/15/569712115.db2.gz HBGGKGURYXIKLC-SNYIIPAISA-N 0 0 462.893 4.019 40 5 JIBBRN CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035828083 569712624 /nfs/dbraw/zinc/71/26/24/569712624.db2.gz VCOBWSSLVPVZKD-SNYIIPAISA-N 0 0 462.893 4.019 40 5 JIBBRN O=C(C1=C2C(O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000036006964 569747602 /nfs/dbraw/zinc/74/76/02/569747602.db2.gz ZOCSCFCHXRISLO-CJRSTVEYSA-N 0 0 483.455 4.132 40 5 JIBBRN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102738381 569818982 /nfs/dbraw/zinc/81/89/82/569818982.db2.gz TVXUPODSUZCLEI-BHIFYINESA-N 0 0 479.876 4.308 40 5 JIBBRN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102761749 569822324 /nfs/dbraw/zinc/82/23/24/569822324.db2.gz LJXSTPREHRDJNC-FDFHNCONSA-N 0 0 461.499 4.368 40 5 JIBBRN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c(Br)cc1O ZINC000106739120 569855316 /nfs/dbraw/zinc/85/53/16/569855316.db2.gz FVGQCYZEMSOEKS-APSNUPSMSA-N 0 0 465.281 4.308 40 5 JIBBRN O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106740390 569855378 /nfs/dbraw/zinc/85/53/78/569855378.db2.gz UYIGUIZIMCNELG-NVNXTCNLSA-N 0 0 482.255 4.142 40 5 JIBBRN O=C1S/C(=C\c2ccccc2I)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106743522 569855454 /nfs/dbraw/zinc/85/54/54/569855454.db2.gz RLTDFQGSNWZOGP-DHDCSXOGSA-N 0 0 466.256 4.436 40 5 JIBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222414675 569884154 /nfs/dbraw/zinc/88/41/54/569884154.db2.gz KDJGFURQRGULHN-QFIPXVFZSA-N 0 0 457.596 4.468 40 5 JIBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000222543758 569885506 /nfs/dbraw/zinc/88/55/06/569885506.db2.gz ICGLEJDYAMIVPM-DEOSSOPVSA-N 0 0 495.576 4.353 40 5 JIBBRN COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000223074831 569898674 /nfs/dbraw/zinc/89/86/74/569898674.db2.gz QLIXQRUANNCZSE-FGZHOGPDSA-N 0 0 468.535 4.267 40 5 JIBBRN O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 ZINC000223322763 569907461 /nfs/dbraw/zinc/90/74/61/569907461.db2.gz GVVBNLUMRDLSCX-UZQPLGKSSA-N 0 0 450.520 4.401 40 5 JIBBRN COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C(C)C ZINC000223360722 569908687 /nfs/dbraw/zinc/90/86/87/569908687.db2.gz RHDVBXFWYOGHCZ-IAGOWNOFSA-N 0 0 477.583 4.067 40 5 JIBBRN CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223363321 569908817 /nfs/dbraw/zinc/90/88/17/569908817.db2.gz NTLJHEQUGIFUNX-JTSKRJEESA-N 0 0 491.610 4.457 40 5 JIBBRN CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223471487 569912425 /nfs/dbraw/zinc/91/24/25/569912425.db2.gz AYUCFZHWFAJTIH-GOSISDBHSA-N 0 0 473.595 4.170 40 5 JIBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 ZINC000223472487 569912465 /nfs/dbraw/zinc/91/24/65/569912465.db2.gz TUTRKXGBQVWSEP-PKTZIBPZSA-N 0 0 456.531 4.348 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4.147 40 5 JIBBRN O=C(c1ccc(Cl)cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000408678817 570011478 /nfs/dbraw/zinc/01/14/78/570011478.db2.gz DHTABAKJHYSFMW-UHFFFAOYSA-N 0 0 480.820 4.010 40 5 JIBBRN C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@H]2C1 ZINC000408685646 570013906 /nfs/dbraw/zinc/01/39/06/570013906.db2.gz PQKDUWCFRHBIRL-KYJSFNMBSA-N 0 0 455.898 4.227 40 5 JIBBRN Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408688057 570014495 /nfs/dbraw/zinc/01/44/95/570014495.db2.gz VPJOJZWCLHJIPP-JOCHJYFZSA-N 0 0 482.470 4.110 40 5 JIBBRN CC[C@@H](NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(OC)c(C)c1 ZINC000225816878 570023108 /nfs/dbraw/zinc/02/31/08/570023108.db2.gz XNGHLLIMAQNMQM-HXUWFJFHSA-N 0 0 477.583 4.034 40 5 JIBBRN CCOC(=O)C1=C(C)NC(SC)=N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408729872 570028842 /nfs/dbraw/zinc/02/88/42/570028842.db2.gz DTDWUORFLQAGQU-OAQYLSRUSA-N 0 0 471.535 4.383 40 5 JIBBRN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccccc1 ZINC000408737791 570031015 /nfs/dbraw/zinc/03/10/15/570031015.db2.gz OWUXEVGSUPDXCI-HSZRJFAPSA-N 0 0 487.468 4.202 40 5 JIBBRN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000409021990 570103278 /nfs/dbraw/zinc/10/32/78/570103278.db2.gz HGLGVTYFMAMUGC-HYARGMPZSA-N 0 0 486.484 4.014 40 5 JIBBRN COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000409176533 570157086 /nfs/dbraw/zinc/15/70/86/570157086.db2.gz QIRICMUJEKGNKA-UHFFFAOYSA-N 0 0 494.843 4.097 40 5 JIBBRN O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)c2cccnc12 ZINC000409179758 570158513 /nfs/dbraw/zinc/15/85/13/570158513.db2.gz SZHOMRKQILAEDO-UHFFFAOYSA-N 0 0 458.268 4.368 40 5 JIBBRN CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000261366315 570169492 /nfs/dbraw/zinc/16/94/92/570169492.db2.gz YTOXFNHGDSQHJX-JOCHJYFZSA-O 0 0 466.543 4.241 40 5 JIBBRN CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ncccc3[N+](=O)[O-])c(OC)c2)C1=O ZINC000409215072 570171950 /nfs/dbraw/zinc/17/19/50/570171950.db2.gz ZLPJCBJPIQNEKM-NCUBORBFSA-N 0 0 487.490 4.169 40 5 JIBBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O ZINC000409253411 570186300 /nfs/dbraw/zinc/18/63/00/570186300.db2.gz UJUUMJQXNQOIBS-GZTJUZNOSA-N 0 0 496.863 4.048 40 5 JIBBRN Cn1c2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408528395 570186875 /nfs/dbraw/zinc/18/68/75/570186875.db2.gz FZSROZCXSRTJHW-FMQZQXMHSA-N 0 0 493.328 4.329 40 5 JIBBRN Cc1c(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000409314297 570199909 /nfs/dbraw/zinc/19/99/09/570199909.db2.gz FQVPMXIDIVESEX-QGZVFWFLSA-N 0 0 469.519 4.489 40 5 JIBBRN CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)n1CC ZINC000408582261 570206943 /nfs/dbraw/zinc/20/69/43/570206943.db2.gz MPESNCRRWPYMFJ-UHFFFAOYSA-N 0 0 457.512 4.011 40 5 JIBBRN O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000004163353 194381933 /nfs/dbraw/zinc/38/19/33/194381933.db2.gz YTBKTEVAVYLOSN-OTWHNJEPSA-N 0 0 455.879 4.361 40 5 JIBBRN CCOC(=O)C1C(Nc2ccc(C)cc2)=C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009185648 194582829 /nfs/dbraw/zinc/58/28/29/194582829.db2.gz CVXWMHDLWIHNJH-VIICAESSSA-N 0 0 482.533 4.250 40 5 JIBBRN COc1ccc(-n2nc3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1Cl ZINC000020610893 195184302 /nfs/dbraw/zinc/18/43/02/195184302.db2.gz POHVHZBLCBUGRR-UHFFFAOYSA-N 0 0 453.842 4.008 40 5 JIBBRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1ccccc1C(F)(F)F ZINC000102920972 130392222 /nfs/dbraw/zinc/39/22/22/130392222.db2.gz PLECXHLBYAJFMJ-MWAVMZGNSA-N 0 0 498.461 4.167 40 5 JIBBRN CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1cccc([N+](=O)[O-])c1 ZINC000013509742 521310372 /nfs/dbraw/zinc/31/03/72/521310372.db2.gz BEOHOKLBTDVFQE-UHFFFAOYSA-N 0 0 467.526 4.321 40 5 JIBBRN CC[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000022429759 522684533 /nfs/dbraw/zinc/68/45/33/522684533.db2.gz ONMQNWXVXUMWRI-JOCHJYFZSA-N 0 0 453.520 4.058 40 5 JIBBRN COc1ccc(CNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)cc1OC ZINC000008792145 524052827 /nfs/dbraw/zinc/05/28/27/524052827.db2.gz UGWYERGBDKWGFO-UHFFFAOYSA-N 0 0 493.519 4.304 40 5 biogenic JIBBRN Cc1ccc(C(=O)NCCC(C)C)c2nc3c(C(=O)NCCC(C)C)c(N)c(=O)c(C)c-3oc12 ZINC000005080788 526160288 /nfs/dbraw/zinc/16/02/88/526160288.db2.gz FXVXIPKZQCGODX-UHFFFAOYSA-N 0 0 466.582 4.044 40 5 JIBBRN O=C(c1ccccc1)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000020517508 526796929 /nfs/dbraw/zinc/79/69/29/526796929.db2.gz TYKZRTWFFHHUAD-NZCWTCFWSA-N 0 0 471.538 4.414 40 5 JIBBRN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1Br ZINC000022710092 527104805 /nfs/dbraw/zinc/10/48/05/527104805.db2.gz IFLYBLRALBTSFT-UHFFFAOYSA-N 0 0 474.233 4.465 40 5 JIBBRN O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cc(Cl)ccc1Cl ZINC000016384027 527458501 /nfs/dbraw/zinc/45/85/01/527458501.db2.gz PXBRLZOAHIUMCH-UHFFFAOYSA-N 0 0 473.769 4.392 40 5 JIBBRN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016384478 527459988 /nfs/dbraw/zinc/45/99/88/527459988.db2.gz GJJNJCRMGNHFKI-UHFFFAOYSA-N 0 0 488.875 4.230 40 5 JIBBRN O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000020457085 527460996 /nfs/dbraw/zinc/46/09/96/527460996.db2.gz KFOFHYAGNAFVCG-UHFFFAOYSA-N 0 0 466.519 4.074 40 5 JIBBRN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006878346 554559529 /nfs/dbraw/zinc/55/95/29/554559529.db2.gz MHFPIYWAYMVTMZ-UHFFFAOYSA-N 0 0 462.875 4.166 40 5 JIBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NC6CCCC6)ccc5n(c43)c(=O)c2c1OC ZINC000008792401 554686006 /nfs/dbraw/zinc/68/60/06/554686006.db2.gz KWPWWCCKRRWAPU-UHFFFAOYSA-N 0 0 471.513 4.047 40 5 biogenic JIBBRN Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000008831241 554721634 /nfs/dbraw/zinc/72/16/34/554721634.db2.gz NGJXKWJIISZCBG-UHFFFAOYSA-N 0 0 464.482 4.211 40 5 JIBBRN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008832345 554726380 /nfs/dbraw/zinc/72/63/80/554726380.db2.gz LOWSAEDUCOQKCJ-UHFFFAOYSA-N 0 0 450.451 4.301 40 5 JIBBRN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(N(C)C)cc3)[C@@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN23)cc1 ZINC000009108556 554897226 /nfs/dbraw/zinc/89/72/26/554897226.db2.gz YKPVISPEXRXLGY-SSUZURRFSA-N 0 0 470.529 4.146 40 5 JIBBRN CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn12 ZINC000010010271 555592262 /nfs/dbraw/zinc/59/22/62/555592262.db2.gz GHWNZFBRDLUXKY-UHFFFAOYSA-N 0 0 458.887 4.238 40 5 JIBBRN COc1cc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000010041701 555606213 /nfs/dbraw/zinc/60/62/13/555606213.db2.gz JYHKEFAFVJUYDZ-QFIPXVFZSA-N 0 0 451.431 4.402 40 5 JIBBRN COc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1-c1ccc(CO)o1 ZINC000020153361 555672391 /nfs/dbraw/zinc/67/23/91/555672391.db2.gz LLXXVWOUECBDSW-UHFFFAOYSA-N 0 0 496.545 4.083 40 5 JIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 ZINC000010366601 555698211 /nfs/dbraw/zinc/69/82/11/555698211.db2.gz LMYQWSXEZLMBND-UHFFFAOYSA-N 0 0 469.519 4.130 40 5 JIBBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC ZINC000014152744 555708439 /nfs/dbraw/zinc/70/84/39/555708439.db2.gz CNQDWCWLVBEVBH-UHFFFAOYSA-N 0 0 477.930 4.178 40 5 JIBBRN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c([N+](=O)[O-])cc2C)cc1Br ZINC000014271063 555764904 /nfs/dbraw/zinc/76/49/04/555764904.db2.gz DSQWCNCORPFELO-UHFFFAOYSA-N 0 0 458.721 4.455 40 5 JIBBRN CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000014273531 555773651 /nfs/dbraw/zinc/77/36/51/555773651.db2.gz WGXKDRIAWGGYKB-XVNBXDOJSA-N 0 0 463.321 4.222 40 5 JIBBRN O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000012017472 555885378 /nfs/dbraw/zinc/88/53/78/555885378.db2.gz NHZSTDKVUILCCA-ACRUOGEOSA-N 0 0 494.847 4.208 40 5 JIBBRN O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000022705451 555943259 /nfs/dbraw/zinc/94/32/59/555943259.db2.gz XRYZXYXECSVFSE-UHFFFAOYSA-N 0 0 469.460 4.500 40 5 JIBBRN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022707516 555944014 /nfs/dbraw/zinc/94/40/14/555944014.db2.gz YYGDAGCLNRUPCM-UHFFFAOYSA-N 0 0 471.469 4.457 40 5 JIBBRN CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2s1 ZINC000022709420 555945112 /nfs/dbraw/zinc/94/51/12/555945112.db2.gz AYZXBNYVKLILGO-UHFFFAOYSA-N 0 0 473.536 4.079 40 5 JIBBRN O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022746904 555951467 /nfs/dbraw/zinc/95/14/67/555951467.db2.gz KSDVEQZIDKOMOX-UHFFFAOYSA-N 0 0 488.875 4.230 40 5 JIBBRN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000016037705 556120000 /nfs/dbraw/zinc/12/00/00/556120000.db2.gz ARROASCPBJVBSE-ZYQDXHPFSA-N 0 0 495.491 4.002 40 5 JIBBRN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018066565 556282195 /nfs/dbraw/zinc/28/21/95/556282195.db2.gz LJXSTPREHRDJNC-FKBYEOEOSA-N 0 0 461.499 4.368 40 5 JIBBRN O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)Nc1cccc(Cl)c1 ZINC000032124724 556427671 /nfs/dbraw/zinc/42/76/71/556427671.db2.gz AMYXPPVEJOYCOT-MFOYZWKCSA-N 0 0 493.950 4.008 40 5 JIBBRN CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)oc2c1 ZINC000032127660 556432282 /nfs/dbraw/zinc/43/22/82/556432282.db2.gz FKXGDRZSUWIYOV-UHFFFAOYSA-N 0 0 465.447 4.081 40 5 JIBBRN Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)c1 ZINC000033770347 569634162 /nfs/dbraw/zinc/63/41/62/569634162.db2.gz MQFXWXBDBDYUMY-UHFFFAOYSA-N 0 0 469.519 4.338 40 5 JIBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)Cc2ccccc2)cc1C ZINC000035224864 569678480 /nfs/dbraw/zinc/67/84/80/569678480.db2.gz LMHAGRUQFXYHBH-UHFFFAOYSA-N 0 0 483.546 4.050 40 5 JIBBRN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000035851611 569716366 /nfs/dbraw/zinc/71/63/66/569716366.db2.gz FMGTUNYTVQMLOI-ICLZECGLSA-N 0 0 486.553 4.117 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000100920816 569775897 /nfs/dbraw/zinc/77/58/97/569775897.db2.gz KCPCMULNQZKOGI-SGNDLWITSA-N 0 0 473.485 4.435 40 5 JIBBRN Cc1c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cccc1[N+](=O)[O-] ZINC000038556528 569805356 /nfs/dbraw/zinc/80/53/56/569805356.db2.gz APADWLJVUVGEGU-UHFFFAOYSA-N 0 0 481.958 4.185 40 5 JIBBRN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000167527228 569868121 /nfs/dbraw/zinc/86/81/21/569868121.db2.gz FNJODAQYBAIVOZ-SJJVXOANSA-N 0 0 495.560 4.236 40 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/nfs/dbraw/zinc/10/51/02/194105102.db2.gz WDKGUSWCHSYYEA-UHFFFAOYSA-N 0 0 480.937 4.277 40 5 JIBBRN O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000001464593 194124323 /nfs/dbraw/zinc/12/43/23/194124323.db2.gz QPTLBAXNYGFGCH-LVCYWYKZSA-N 0 0 475.379 4.163 40 5 JIBBRN COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccc([N+](=O)[O-])cc4)nc3nc2C1 ZINC000020796451 195225729 /nfs/dbraw/zinc/22/57/29/195225729.db2.gz RKAWLHIVIJXROM-OAHLLOKOSA-N 0 0 461.503 4.246 40 5 JIBBRN CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000059176423 195393254 /nfs/dbraw/zinc/39/32/54/195393254.db2.gz DQIBYONBTYATAD-UHFFFAOYSA-N 0 0 455.540 4.441 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000036277648 520386448 /nfs/dbraw/zinc/38/64/48/520386448.db2.gz XXIMKWSBZNDJIM-SMIHKQSGSA-N 0 0 473.485 4.435 40 5 JIBBRN CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019820535 521278708 /nfs/dbraw/zinc/27/87/08/521278708.db2.gz UTHDCKOEGKSBNQ-DNQXCXABSA-N 0 0 484.512 4.303 40 5 JIBBRN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccccc1F ZINC000013424286 521751299 /nfs/dbraw/zinc/75/12/99/521751299.db2.gz BXJWVFTWGVSZLP-UHFFFAOYSA-N 0 0 457.439 4.395 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 ZINC000019160763 525501737 /nfs/dbraw/zinc/50/17/37/525501737.db2.gz JKVFNVPLVZCVME-UHFFFAOYSA-N 0 0 469.519 4.054 40 5 JIBBRN C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012490358 526008757 /nfs/dbraw/zinc/00/87/57/526008757.db2.gz ZHWQTMGNAJJAQY-NSHDSACASA-N 0 0 462.329 4.272 40 5 JIBBRN O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000915243 553845183 /nfs/dbraw/zinc/84/51/83/553845183.db2.gz PZXTZHMGBQTRIJ-UHFFFAOYSA-N 0 0 460.519 4.222 40 5 JIBBRN O=[N+]([O-])c1cnn(CCc2nnc(-c3cccc(COc4ccc(Br)cc4)c3)o2)c1 ZINC000002792661 554348347 /nfs/dbraw/zinc/34/83/47/554348347.db2.gz MTCSCYKLAZVYKK-UHFFFAOYSA-N 0 0 470.283 4.426 40 5 JIBBRN CCn1cc(-c2c3c(nc4ncn5nc(-c6ccc([N+](=O)[O-])cc6)nc5c42)CCCC3)c(C)n1 ZINC000002805469 554356134 /nfs/dbraw/zinc/35/61/34/554356134.db2.gz GPSXHCZZOUCXIN-UHFFFAOYSA-N 0 0 454.494 4.318 40 5 JIBBRN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000006474721 554544360 /nfs/dbraw/zinc/54/43/60/554544360.db2.gz SUFJEIQYKHSICX-UHFFFAOYSA-N 0 0 476.474 4.482 40 5 JIBBRN CCOC(=O)c1c(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000006599764 554554782 /nfs/dbraw/zinc/55/47/82/554554782.db2.gz VEWIMODKGLDRGC-ZHACJKMWSA-N 0 0 459.549 4.238 40 5 JIBBRN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@H](O)c1ccccc1 ZINC000008792124 554685328 /nfs/dbraw/zinc/68/53/28/554685328.db2.gz GDRABFAOTRAMGK-GKVSMKOHSA-N 0 0 477.520 4.209 40 5 biogenic JIBBRN COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCC(C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792445 554685995 /nfs/dbraw/zinc/68/59/95/554685995.db2.gz PYXHFCZNTQYXHZ-HNNXBMFYSA-N 0 0 473.529 4.149 40 5 biogenic JIBBRN Cc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nn12 ZINC000008832403 554726531 /nfs/dbraw/zinc/72/65/31/554726531.db2.gz XUIUNEOSTAOBKX-UHFFFAOYSA-N 0 0 463.523 4.230 40 5 JIBBRN Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000008832618 554727348 /nfs/dbraw/zinc/72/73/48/554727348.db2.gz FEVHCJJVQRBVMY-UHFFFAOYSA-N 0 0 468.897 4.364 40 5 JIBBRN O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000008832617 554727420 /nfs/dbraw/zinc/72/74/20/554727420.db2.gz BZNXZTLVXMCTKK-UHFFFAOYSA-N 0 0 454.870 4.056 40 5 JIBBRN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(I)cc1 ZINC000008895105 554784689 /nfs/dbraw/zinc/78/46/89/554784689.db2.gz WEWZKGRRABUWDE-UHFFFAOYSA-N 0 0 475.695 4.288 40 5 JIBBRN Cc1c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cccc1[N+](=O)[O-] ZINC000008896606 554786528 /nfs/dbraw/zinc/78/65/28/554786528.db2.gz KVALNSUHEUAJCE-LBPRGKRZSA-N 0 0 474.608 4.341 40 5 JIBBRN CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000008904399 554798733 /nfs/dbraw/zinc/79/87/33/554798733.db2.gz UNYKGLQEHXUMFL-UHFFFAOYSA-N 0 0 465.337 4.459 40 5 JIBBRN Cc1ccc(C(O)=C2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915307 554808656 /nfs/dbraw/zinc/80/86/56/554808656.db2.gz QROPNDQWOQPCBZ-XQBPLPMBSA-N 0 0 489.406 4.267 40 5 JIBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)C(C)(C)C ZINC000008994429 554854317 /nfs/dbraw/zinc/85/43/17/554854317.db2.gz FHPNSECRCBHIPP-YSFYHYPLSA-N 0 0 459.502 4.034 40 5 JIBBRN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(Br)c3ccccc3C2c2ccccc21 ZINC000009056353 554874466 /nfs/dbraw/zinc/87/44/66/554874466.db2.gz ZPZKWWDBBHMJLQ-ISQHLFTMSA-N 0 0 475.298 4.498 40 5 JIBBRN O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000009062073 554879271 /nfs/dbraw/zinc/87/92/71/554879271.db2.gz VQEDRDMYRKVKFB-UHFFFAOYSA-N 0 0 474.389 4.058 40 5 JIBBRN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000009232473 555004747 /nfs/dbraw/zinc/00/47/47/555004747.db2.gz ZNSABAHOLSKQRR-ZRBLBEILSA-N 0 0 459.458 4.045 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000009331346 555101071 /nfs/dbraw/zinc/10/10/71/555101071.db2.gz ABHSKXFQMILWRZ-SMIHKQSGSA-N 0 0 473.485 4.435 40 5 JIBBRN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1cccc(OC)c1 ZINC000013424282 555398518 /nfs/dbraw/zinc/39/85/18/555398518.db2.gz ZOGOVLICWRLFBD-UHFFFAOYSA-N 0 0 469.475 4.265 40 5 JIBBRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O ZINC000013577246 555517102 /nfs/dbraw/zinc/51/71/02/555517102.db2.gz XTHGKWUSUHLLST-UHFFFAOYSA-N 0 0 457.402 4.259 40 5 JIBBRN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 ZINC000019856841 555517630 /nfs/dbraw/zinc/51/76/30/555517630.db2.gz GVVWZWHPYUIQQZ-UHFFFAOYSA-N 0 0 479.436 4.448 40 5 JIBBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(F)cc2)cc1 ZINC000019856827 555517634 /nfs/dbraw/zinc/51/76/34/555517634.db2.gz XZMORJJRAKYFHP-UHFFFAOYSA-N 0 0 457.483 4.185 40 5 JIBBRN CCCOc1ccc(N2C(=O)[C@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000013786488 555619153 /nfs/dbraw/zinc/61/91/53/555619153.db2.gz NMSXMQASPHSVCT-HJOGWXRNSA-N 0 0 473.485 4.435 40 5 JIBBRN CCCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c1 ZINC000010372865 555700503 /nfs/dbraw/zinc/70/05/03/555700503.db2.gz ZHNWXSJQENIIQF-UHFFFAOYSA-N 0 0 481.549 4.449 40 5 JIBBRN CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000014271288 555765827 /nfs/dbraw/zinc/76/58/27/555765827.db2.gz SZMDIPRNUOMPML-UHFFFAOYSA-N 0 0 469.567 4.306 40 5 JIBBRN CC(C)COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000014273790 555774558 /nfs/dbraw/zinc/77/45/58/555774558.db2.gz BGCXLJWOUMRYAV-UHFFFAOYSA-N 0 0 476.986 4.120 40 5 JIBBRN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 ZINC000014279380 555791143 /nfs/dbraw/zinc/79/11/43/555791143.db2.gz GIIXKHVVQYBYJT-UHFFFAOYSA-N 0 0 494.935 4.228 40 5 JIBBRN CC1CCN(c2ccc(C(=O)Nc3cccc(-c4nn5cnnc5s4)c3)cc2[N+](=O)[O-])CC1 ZINC000020529058 555794066 /nfs/dbraw/zinc/79/40/66/555794066.db2.gz UTJKKHHFUGYJQN-UHFFFAOYSA-N 0 0 463.523 4.250 40 5 JIBBRN Cc1ccc([C@H](C)NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000022314127 555920547 /nfs/dbraw/zinc/92/05/47/555920547.db2.gz HWWRZNVACZLGJY-IBGZPJMESA-N 0 0 467.547 4.284 40 5 JIBBRN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000059559100 569606714 /nfs/dbraw/zinc/60/67/14/569606714.db2.gz BUJDOBRTMHXVOF-UHFFFAOYSA-N 0 0 493.564 4.183 40 5 JIBBRN O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1[N+](=O)[O-] ZINC000035263465 569678926 /nfs/dbraw/zinc/67/89/26/569678926.db2.gz UBRXSPJVVVVSOR-UHFFFAOYSA-N 0 0 480.889 4.176 40 5 JIBBRN O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000035271966 569679340 /nfs/dbraw/zinc/67/93/40/569679340.db2.gz YNNRNFSQKUDXLZ-UHFFFAOYSA-N 0 0 484.921 4.393 40 5 JIBBRN CN1CCN(c2cc(NC(=O)c3cccc(Br)c3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229294 569700607 /nfs/dbraw/zinc/70/06/07/569700607.db2.gz GEKHRPKMBIBBCZ-UHFFFAOYSA-N 0 0 453.724 4.015 40 5 JIBBRN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c2)cc1 ZINC000039759735 569811491 /nfs/dbraw/zinc/81/14/91/569811491.db2.gz WTTJNNPJIHTVQG-UHFFFAOYSA-N 0 0 495.542 4.475 40 5 JIBBRN O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000039756256 569811520 /nfs/dbraw/zinc/81/15/20/569811520.db2.gz FYFBUAQPQAXPFZ-UHFFFAOYSA-N 0 0 474.389 4.058 40 5 JIBBRN Cc1c(Cl)cccc1-n1c(O)c2c(C(=O)c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c2c1O ZINC000103769205 569837933 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