smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2s1 ZINC000004148287 204029029 /nfs/dbraw/zinc/02/90/29/204029029.db2.gz JKAGCGGNHPBFQY-UHFFFAOYSA-N 0 1 386.794 3.217 50 5 GGBAMN C[C@H](Sc1nc(-c2ccccc2O)n[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004892538 204086518 /nfs/dbraw/zinc/08/65/18/204086518.db2.gz BTCWFSIMNJVICJ-JTQLQIEISA-N 0 1 385.405 3.205 50 5 GGBAMN CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000004556147 204053800 /nfs/dbraw/zinc/05/38/00/204053800.db2.gz IADGZEUTZGZRPG-INIZCTEOSA-N 0 1 388.449 3.472 50 5 GGBAMN CCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC)CC1 ZINC000004954393 204095787 /nfs/dbraw/zinc/09/57/87/204095787.db2.gz OWJMSHQDVXTMOA-UHFFFAOYSA-N 0 1 398.463 3.388 50 5 GGBAMN CCCn1c2ccccc2c([O-])c(C(=O)NCC[N+](CC)(CC)CCC)c1=O ZINC000006075979 204164464 /nfs/dbraw/zinc/16/44/64/204164464.db2.gz YQAXDQQTKYERHM-UHFFFAOYSA-O 0 1 388.532 3.114 50 5 GGBAMN CCCn1c([O-])c(C(=O)NCC[N+](CC)(CC)CCC)c(=O)c2ccccc21 ZINC000006075979 204164470 /nfs/dbraw/zinc/16/44/70/204164470.db2.gz YQAXDQQTKYERHM-UHFFFAOYSA-O 0 1 388.532 3.114 50 5 GGBAMN CCCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)cc1 ZINC000007366190 204240078 /nfs/dbraw/zinc/24/00/78/204240078.db2.gz PDPNWBJGMNEQTF-UHFFFAOYSA-N 0 1 375.406 3.216 50 5 GGBAMN CCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008770379 204290003 /nfs/dbraw/zinc/29/00/03/204290003.db2.gz SVPPHCWUCSNZRW-LBPRGKRZSA-N 0 1 397.313 3.057 50 5 GGBAMN Cc1n[nH]c(-n2ccc3nc4ccn(C5CCCCCC5)c(=O)c4cc3c2=O)n1 ZINC000040268743 205061802 /nfs/dbraw/zinc/06/18/02/205061802.db2.gz IRIFHCKAJWFTSS-UHFFFAOYSA-N 0 1 390.447 3.022 50 5 GGBAMN Cc1ccc([N+](=O)[O-])c(OCCOCCN2CCN(Cc3ccccc3)CC2)c1 ZINC000004832269 570305924 /nfs/dbraw/zinc/30/59/24/570305924.db2.gz SEGCPSUMMSJLGJ-UHFFFAOYSA-N 0 1 399.491 3.116 50 5 GGBAMN O=[n+]1c(-c2nc3cc4nc5ccccc5nc4cc3[n-]2)cn(O)c2ccccc21 ZINC000368146797 570322394 /nfs/dbraw/zinc/32/23/94/570322394.db2.gz JKDNRZFQYWOROY-UHFFFAOYSA-N 0 1 381.375 3.433 50 5 GGBAMN COc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1 ZINC000000819136 570372457 /nfs/dbraw/zinc/37/24/57/570372457.db2.gz GBMMZRYWCJJUSC-UHFFFAOYSA-N 0 1 382.376 3.345 50 5 GGBAMN Cc1c(C(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000013524407 570640892 /nfs/dbraw/zinc/64/08/92/570640892.db2.gz DYHMYOOBERFDCN-UHFFFAOYSA-N 0 1 387.396 3.216 50 5 GGBAMN COc1ccc([C@@H](C[N+](=O)[O-])[C@@H]2CCCC=C2N2CCOCC2)cc1OC ZINC000000945465 570734279 /nfs/dbraw/zinc/73/42/79/570734279.db2.gz JDIUZCZPZSDLBY-DLBZAZTESA-N 0 1 376.453 3.080 50 5 GGBAMN COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1O ZINC000001227246 570820989 /nfs/dbraw/zinc/82/09/89/570820989.db2.gz SXDYHESDXSCPTO-UHFFFAOYSA-N 0 1 377.828 3.285 50 5 GGBAMN CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003069542 1398326732 /nfs/dbraw/zinc/32/67/32/1398326732.db2.gz VXSADWDTNLGOCT-UHFFFAOYSA-N 0 1 378.406 3.353 50 5 GGBAMN COc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc([N+](=O)[O-])c1O ZINC000019536756 1399331191 /nfs/dbraw/zinc/33/11/91/1399331191.db2.gz WRVNAKWIFCESSP-VMPITWQZSA-N 0 1 383.448 3.140 50 5 GGBAMN CN(C)[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000010335594 206386034 /nfs/dbraw/zinc/38/60/34/206386034.db2.gz ZAAZVDVXCMAEAQ-HXUWFJFHSA-N 0 1 399.472 3.329 50 5 GGBAMN O=[N+]([O-])c1ccc(-c2n[nH]c(SC3=CS(=O)(=O)c4ccccc43)n2)cc1 ZINC000014608584 207025242 /nfs/dbraw/zinc/02/52/42/207025242.db2.gz QARCNOGAGMXDDQ-UHFFFAOYSA-N 0 1 386.414 3.258 50 5 GGBAMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000018254780 207097393 /nfs/dbraw/zinc/09/73/93/207097393.db2.gz YUBMNEFEDCLGRP-UHFFFAOYSA-N 0 1 385.405 3.119 50 5 GGBAMN COc1ccc(CCN(C)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000019607251 207144215 /nfs/dbraw/zinc/14/42/15/207144215.db2.gz CYAOQMNQLJSHQA-UHFFFAOYSA-N 0 1 390.436 3.304 50 5 GGBAMN COc1ccc(C[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000023283095 570542019 /nfs/dbraw/zinc/54/20/19/570542019.db2.gz ZGZWGNADAYDZDC-MRXNPFEDSA-N 0 1 385.464 3.365 50 5 GGBAMN COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000013546718 570654364 /nfs/dbraw/zinc/65/43/64/570654364.db2.gz YFMCXTFENJJDFK-LFYBBSHMSA-N 0 1 389.751 3.060 50 5 GGBAMN CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C(=O)OCC)c1C ZINC000002998336 1398324373 /nfs/dbraw/zinc/32/43/73/1398324373.db2.gz VDCLHJYXXIBLKD-UHFFFAOYSA-N 0 1 396.377 3.163 50 5 GGBAMN COc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])[nH]c2c1 ZINC000004274629 1398388370 /nfs/dbraw/zinc/38/83/70/1398388370.db2.gz BXPADFBPAJQPKJ-UHFFFAOYSA-N 0 1 388.405 3.219 50 5 GGBAMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1 ZINC000009328016 1398856744 /nfs/dbraw/zinc/85/67/44/1398856744.db2.gz IBVSDCUPJKHEPY-UHFFFAOYSA-N 0 1 399.432 3.428 50 5 GGBAMN Cc1ccc(NS(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)cc1[N+](=O)[O-] ZINC000019943919 1399339548 /nfs/dbraw/zinc/33/95/48/1399339548.db2.gz RDFMPJMRXBOXAK-UHFFFAOYSA-N 0 1 383.385 3.423 50 5 GGBAMN CN(C)[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000010335591 209332494 /nfs/dbraw/zinc/33/24/94/209332494.db2.gz ZAAZVDVXCMAEAQ-FQEVSTJZSA-N 0 1 399.472 3.329 50 5 GGBAMN CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001213961 209314611 /nfs/dbraw/zinc/31/46/11/209314611.db2.gz GPXRCZCCZSPWFM-INIZCTEOSA-N 0 1 387.417 3.211 50 5 GGBAMN Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1N1CCCCC1=O ZINC000005330132 136194716 /nfs/dbraw/zinc/19/47/16/136194716.db2.gz ABIVRBDDQXJBRE-UHFFFAOYSA-N 0 1 389.433 3.221 50 5 GGBAMN COc1ccc(CC[N@@H+](C)Cc2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC ZINC000004948449 570377022 /nfs/dbraw/zinc/37/70/22/570377022.db2.gz CEOFMFCLPKGODH-UHFFFAOYSA-N 0 1 376.409 3.001 50 5 GGBAMN COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000005102368 570417706 /nfs/dbraw/zinc/41/77/06/570417706.db2.gz MYAYTARWZGJOEQ-MRXNPFEDSA-N 0 1 387.417 3.129 50 5 GGBAMN COc1ccc(C[C@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000023283097 570542186 /nfs/dbraw/zinc/54/21/86/570542186.db2.gz ZGZWGNADAYDZDC-INIZCTEOSA-N 0 1 385.464 3.365 50 5 GGBAMN CN1CCN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC1 ZINC000004599996 570621421 /nfs/dbraw/zinc/62/14/21/570621421.db2.gz RARWAAHCGYBBFF-UHFFFAOYSA-N 0 1 390.871 3.491 50 5 GGBAMN CCCC1=NC(=S)N[C@@H](c2cc([N+](=O)[O-])ccc2OCC)C1C(=O)OCC ZINC000001126960 570753742 /nfs/dbraw/zinc/75/37/42/570753742.db2.gz FDBWQOACHVALRX-INIZCTEOSA-N 0 1 393.465 3.130 50 5 GGBAMN COc1cc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc(OC)c1O ZINC000004678689 570824761 /nfs/dbraw/zinc/82/47/61/570824761.db2.gz DNCZLRDLFKJELD-UHFFFAOYSA-N 0 1 384.392 3.330 50 5 GGBAMN COc1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000101658200 570828672 /nfs/dbraw/zinc/82/86/72/570828672.db2.gz YFMCXTFENJJDFK-XGICHPGQSA-N 0 1 389.751 3.060 50 5 GGBAMN O=C1C2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000103618101 570887289 /nfs/dbraw/zinc/88/72/89/570887289.db2.gz GESFOBMJOSOOIB-PKOBYXMFSA-N 0 1 387.351 3.041 50 5 GGBAMN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2cccnc2)c1 ZINC000004755766 570964110 /nfs/dbraw/zinc/96/41/10/570964110.db2.gz BAFFBXJQGOHXTP-UHFFFAOYSA-N 0 1 398.400 3.043 50 5 GGBAMN CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)cc2C1=O ZINC000004807198 570995662 /nfs/dbraw/zinc/99/56/62/570995662.db2.gz UJIDGCIYOVAWPR-UHFFFAOYSA-N 0 1 397.387 3.195 50 5 GGBAMN CN(C)[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000010335604 212249291 /nfs/dbraw/zinc/24/92/91/212249291.db2.gz LGCAIAPGGCNUBN-LJQANCHMSA-N 0 1 399.472 3.329 50 5 GGBAMN CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001213965 212229039 /nfs/dbraw/zinc/22/90/39/212229039.db2.gz GPXRCZCCZSPWFM-MRXNPFEDSA-N 0 1 387.417 3.211 50 5 GGBAMN CCCC1=NC(=S)N[C@H](c2cc([N+](=O)[O-])ccc2OCC)C1C(=O)OCC ZINC000001126957 212220583 /nfs/dbraw/zinc/22/05/83/212220583.db2.gz FDBWQOACHVALRX-MRXNPFEDSA-N 0 1 393.465 3.130 50 5 GGBAMN Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000002352789 220526366 /nfs/dbraw/zinc/52/63/66/220526366.db2.gz OSTVCEOBQOXFPE-UHFFFAOYSA-N 0 1 379.420 3.330 50 5 GGBAMN Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1=O ZINC000005329865 136194686 /nfs/dbraw/zinc/19/46/86/136194686.db2.gz JFONVABWENZZAI-UHFFFAOYSA-N 0 1 389.433 3.221 50 5 GGBAMN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000005034817 564211914 /nfs/dbraw/zinc/21/19/14/564211914.db2.gz LIEYHHZKLIIEAX-UHFFFAOYSA-N 0 1 384.797 3.226 50 5 GGBAMN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)nnc1-c1ccccc1 ZINC000004870023 570350907 /nfs/dbraw/zinc/35/09/07/570350907.db2.gz MCTDWPRVWSPEED-UHFFFAOYSA-N 0 1 399.432 3.310 50 5 GGBAMN O=C(Nc1ccco1)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006270536 570352231 /nfs/dbraw/zinc/35/22/31/570352231.db2.gz VSQPMTARSUBLKK-UHFFFAOYSA-N 0 1 387.373 3.241 50 5 GGBAMN Cc1ccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1C ZINC000004663571 570811633 /nfs/dbraw/zinc/81/16/33/570811633.db2.gz TZVFCNLEGRUCCQ-UHFFFAOYSA-N 0 1 384.480 3.454 50 5 GGBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc1 ZINC000004809249 570995766 /nfs/dbraw/zinc/99/57/66/570995766.db2.gz AJTYIZPKXFHYDN-UHFFFAOYSA-N 0 1 395.400 3.105 50 5 GGBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3)cc2Cl)cc1 ZINC000002781332 1398318691 /nfs/dbraw/zinc/31/86/91/1398318691.db2.gz BQAQPXNWEFYDAN-UHFFFAOYSA-N 0 1 392.824 3.294 50 5 GGBAMN O=C(c1ccncc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003991839 1398375976 /nfs/dbraw/zinc/37/59/76/1398375976.db2.gz LMYQCQKUPQYQBM-UHFFFAOYSA-N 0 1 383.385 3.022 50 5 GGBAMN Cn1cnc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019834807 1399338676 /nfs/dbraw/zinc/33/86/76/1399338676.db2.gz VIBCTSRTAAHZQU-UHFFFAOYSA-N 0 1 377.448 3.240 50 5 GGBAMN CC(C)(C)C(=O)Nc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001127103 203886936 /nfs/dbraw/zinc/88/69/36/203886936.db2.gz OOVFTGHDCZSYJK-UHFFFAOYSA-N 0 1 377.422 3.380 50 5 GGBAMN C[C@@H](Sc1nc(-c2ccccc2O)n[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004892540 204086509 /nfs/dbraw/zinc/08/65/09/204086509.db2.gz BTCWFSIMNJVICJ-SNVBAGLBSA-N 0 1 385.405 3.205 50 5 GGBAMN COc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])c([O-])c3ncccc23)CC1 ZINC000004498679 204048148 /nfs/dbraw/zinc/04/81/48/204048148.db2.gz GPCANSSSEPEFNM-UHFFFAOYSA-N 0 1 394.431 3.179 50 5 GGBAMN CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000004556148 204053476 /nfs/dbraw/zinc/05/34/76/204053476.db2.gz IADGZEUTZGZRPG-MRXNPFEDSA-N 0 1 388.449 3.472 50 5 GGBAMN COc1cccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)c1 ZINC000004678524 204063017 /nfs/dbraw/zinc/06/30/17/204063017.db2.gz WGJZIBCGXDVNAA-UHFFFAOYSA-N 0 1 382.376 3.345 50 5 GGBAMN CN(C)c1ccc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 ZINC000005050943 570406688 /nfs/dbraw/zinc/40/66/88/570406688.db2.gz SBJOPGUKONDVOI-UHFFFAOYSA-N 0 1 398.448 3.177 50 5 GGBAMN Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)n[nH]c2=S)c1 ZINC000013524403 570640457 /nfs/dbraw/zinc/64/04/57/570640457.db2.gz CDGHQNORXABCHD-UHFFFAOYSA-N 0 1 383.433 3.385 50 5 GGBAMN COc1ccc([C@@H](C[N+](=O)[O-])[C@H]2CCCC=C2N2CCOCC2)cc1OC ZINC000000945463 570734159 /nfs/dbraw/zinc/73/41/59/570734159.db2.gz JDIUZCZPZSDLBY-IAGOWNOFSA-N 0 1 376.453 3.080 50 5 GGBAMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1[N+](=O)[O-] ZINC000000958046 570737054 /nfs/dbraw/zinc/73/70/54/570737054.db2.gz GVVCGXGGLSOZFR-UHFFFAOYSA-N 0 1 398.400 3.043 50 5 GGBAMN O=C1C2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000101344209 570820674 /nfs/dbraw/zinc/82/06/74/570820674.db2.gz DQEHAXPIEWNUFB-PKOBYXMFSA-N 0 1 387.351 3.041 50 5 GGBAMN COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)cc([N+](=O)[O-])c1O ZINC000001227126 570820917 /nfs/dbraw/zinc/82/09/17/570820917.db2.gz SFKGBPHIMDTBDF-UHFFFAOYSA-N 0 1 377.828 3.285 50 5 GGBAMN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1O ZINC000003158526 1398327188 /nfs/dbraw/zinc/32/71/88/1398327188.db2.gz YDDWBBUHKZAEMD-UHFFFAOYSA-N 0 1 379.284 3.162 50 5 GGBAMN Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccccc3[N+](=O)[O-])c(O)c12 ZINC000009316352 1398856310 /nfs/dbraw/zinc/85/63/10/1398856310.db2.gz AEICHIYMTVHBEA-UHFFFAOYSA-N 0 1 389.371 3.183 50 5 GGBAMN COc1cc2c(cc1OC)C1(CCOCC1)CN[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000020111211 1399342555 /nfs/dbraw/zinc/34/25/55/1399342555.db2.gz AZRBYODTERXTHO-FQEVSTJZSA-N 0 1 384.432 3.353 50 5 biogenic GGBAMN O=C(COc1ccccc1[N+](=O)[O-])NC[C@@H](c1cccs1)N1CCCCC1 ZINC000027584771 1400062515 /nfs/dbraw/zinc/06/25/15/1400062515.db2.gz RMQMRLTWKPKWJM-INIZCTEOSA-N 0 1 389.477 3.379 50 5 GGBAMN CCOC(=O)[C@]1(C)CC(=Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000101024360 1410440334 /nfs/dbraw/zinc/44/03/34/1410440334.db2.gz KVRILMHUIDSGPC-FQEVSTJZSA-N 0 1 381.388 3.259 50 5 GGBAMN CCOC(=O)[C@@]1(C)CC(=Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000101024363 1410440410 /nfs/dbraw/zinc/44/04/10/1410440410.db2.gz KVRILMHUIDSGPC-HXUWFJFHSA-N 0 1 381.388 3.259 50 5 GGBAMN Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000819161 206324079 /nfs/dbraw/zinc/32/40/79/206324079.db2.gz IVEIYWGDXLOSOA-UHFFFAOYSA-N 0 1 396.359 3.065 50 5 GGBAMN COc1cc(CN2CCN(Cc3cccc(C)c3)CC2)c([N+](=O)[O-])cc1OC ZINC000000865174 206329208 /nfs/dbraw/zinc/32/92/08/206329208.db2.gz NUMJNKJLWDOYJD-UHFFFAOYSA-N 0 1 385.464 3.238 50 5 GGBAMN CCOc1ccccc1N1CCN(Cc2cc(OC)c(O)c([N+](=O)[O-])c2)CC1 ZINC000001227783 206369146 /nfs/dbraw/zinc/36/91/46/206369146.db2.gz GYRSWOFYLWBJHW-UHFFFAOYSA-N 0 1 387.436 3.030 50 5 GGBAMN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000020133747 207178940 /nfs/dbraw/zinc/17/89/40/207178940.db2.gz FVFBUBRUIFMLQJ-INIZCTEOSA-N 0 1 386.335 3.197 50 5 GGBAMN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000020133743 207179613 /nfs/dbraw/zinc/17/96/13/207179613.db2.gz FVFBUBRUIFMLQJ-MRXNPFEDSA-N 0 1 386.335 3.197 50 5 GGBAMN COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000020111210 208807040 /nfs/dbraw/zinc/80/70/40/208807040.db2.gz AZRBYODTERXTHO-HXUWFJFHSA-N 0 1 384.432 3.353 50 5 biogenic GGBAMN CCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008770377 221056690 /nfs/dbraw/zinc/05/66/90/221056690.db2.gz SVPPHCWUCSNZRW-GFCCVEGCSA-N 0 1 397.313 3.057 50 5 GGBAMN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc(Br)cc1 ZINC000004937754 564209324 /nfs/dbraw/zinc/20/93/24/564209324.db2.gz FJUGPALTYHRTPS-UHFFFAOYSA-N 0 1 396.222 3.190 50 5 GGBAMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001098136 570325175 /nfs/dbraw/zinc/32/51/75/570325175.db2.gz MMGZUUOXWSJERU-UHFFFAOYSA-N 0 1 398.400 3.043 50 5 GGBAMN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000006349452 570395555 /nfs/dbraw/zinc/39/55/55/570395555.db2.gz 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COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000018067584 210213213 /nfs/dbraw/zinc/21/32/13/210213213.db2.gz OBRXZIOBVKQKTE-UHFFFAOYSA-N 0 1 385.405 3.119 50 5 GGBAMN Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002495794 209367895 /nfs/dbraw/zinc/36/78/95/209367895.db2.gz ZAILWGBGUHETBX-HKUYNNGSSA-N 0 1 396.403 3.260 50 5 GGBAMN CN(C)[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000010335599 209332918 /nfs/dbraw/zinc/33/29/18/209332918.db2.gz LGCAIAPGGCNUBN-IBGZPJMESA-N 0 1 399.472 3.329 50 5 GGBAMN COc1cc(CN2CCN(c3ccccc3Cl)CC2)cc([N+](=O)[O-])c1O ZINC000001227111 209316196 /nfs/dbraw/zinc/31/61/96/209316196.db2.gz LPJDJXJLZAUXMT-UHFFFAOYSA-N 0 1 377.828 3.285 50 5 GGBAMN COc1cc(CN2CCN(Cc3ccccc3C)CC2)c([N+](=O)[O-])cc1OC ZINC000000865173 209274610 /nfs/dbraw/zinc/27/46/10/209274610.db2.gz HNAVHBKLRFKKAN-UHFFFAOYSA-N 0 1 385.464 3.238 50 5 GGBAMN O=C(Nc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccco1 ZINC000006270511 570352367 /nfs/dbraw/zinc/35/23/67/570352367.db2.gz WLQNYNVLDZMUIA-UHFFFAOYSA-N 0 1 387.373 3.241 50 5 GGBAMN COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000005102369 570417649 /nfs/dbraw/zinc/41/76/49/570417649.db2.gz MYAYTARWZGJOEQ-INIZCTEOSA-N 0 1 387.417 3.129 50 5 GGBAMN O=[N+]([O-])c1ccccc1Nc1nc2nonc2nc1Nc1ccccc1[N+](=O)[O-] ZINC000008440966 570532064 /nfs/dbraw/zinc/53/20/64/570532064.db2.gz BJBIMYQLUWOVOS-UHFFFAOYSA-N 0 1 394.307 3.316 50 5 GGBAMN COc1ccc([C@H](C[N+](=O)[O-])[C@H]2CCCC=C2N2CCOCC2)cc1OC ZINC000000945464 570734121 /nfs/dbraw/zinc/73/41/21/570734121.db2.gz JDIUZCZPZSDLBY-SJORKVTESA-N 0 1 376.453 3.080 50 5 GGBAMN COc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1 ZINC000004581323 570910654 /nfs/dbraw/zinc/91/06/54/570910654.db2.gz IFVFIWLPAURAFW-UHFFFAOYSA-N 0 1 385.405 3.119 50 5 GGBAMN COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000004134588 570961329 /nfs/dbraw/zinc/96/13/29/570961329.db2.gz KGJRQSSXMTYFQR-UHFFFAOYSA-N 0 1 390.373 3.237 50 5 GGBAMN O=C(Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccco1 ZINC000001125638 212220044 /nfs/dbraw/zinc/22/00/44/212220044.db2.gz AAYOEDBEMMGHBQ-UHFFFAOYSA-N 0 1 387.373 3.241 50 5 GGBAMN COCc1cc(C)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)c(N)c21 ZINC000006659313 220948946 /nfs/dbraw/zinc/94/89/46/220948946.db2.gz QFAOATIQHKUHBD-UHFFFAOYSA-N 0 1 388.405 3.199 50 5 GGBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc2ccccc2nc1Cl ZINC000016757001 221370618 /nfs/dbraw/zinc/37/06/18/221370618.db2.gz LTQLEPLPVYZVJV-UHFFFAOYSA-N 0 1 378.797 3.301 50 5 GGBAMN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1F ZINC000005680002 564218780 /nfs/dbraw/zinc/21/87/80/564218780.db2.gz JBFZLDMXOALGCO-UHFFFAOYSA-N 0 1 375.175 3.297 50 5 GGBAMN COc1ccc(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000004831934 570305752 /nfs/dbraw/zinc/30/57/52/570305752.db2.gz FXPKVWIPBQHTNL-UHFFFAOYSA-N 0 1 399.432 3.043 50 5 GGBAMN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000006349455 570395575 /nfs/dbraw/zinc/39/55/75/570395575.db2.gz WEUZEUGJUBQCTD-MRXNPFEDSA-N 0 1 386.335 3.197 50 5 GGBAMN COc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCCC=C2N2CCOCC2)cc1OC ZINC000000945466 570734217 /nfs/dbraw/zinc/73/42/17/570734217.db2.gz JDIUZCZPZSDLBY-IRXDYDNUSA-N 0 1 376.453 3.080 50 5 GGBAMN Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(O)c12 ZINC000007424027 570841102 /nfs/dbraw/zinc/84/11/02/570841102.db2.gz YIVBRDCRZBQARO-UHFFFAOYSA-N 0 1 389.371 3.183 50 5 GGBAMN Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(O)c12 ZINC000007424026 570841189 /nfs/dbraw/zinc/84/11/89/570841189.db2.gz MBVOLJNFSYUPSU-UHFFFAOYSA-N 0 1 389.371 3.183 50 5 GGBAMN O=C(Nc1nnc(CC2CCCC2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002110502 570950310 /nfs/dbraw/zinc/95/03/10/570950310.db2.gz CHVHMADAUBHLKI-UHFFFAOYSA-N 0 1 377.382 3.340 50 5 GGBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)cc1 ZINC000004809421 570995689 /nfs/dbraw/zinc/99/56/89/570995689.db2.gz HRDMMHTTWLTFHY-UHFFFAOYSA-N 0 1 395.400 3.105 50 5 GGBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(Cc2ccccc2)n[nH]1 ZINC000004809716 570995732 /nfs/dbraw/zinc/99/57/32/570995732.db2.gz YISLFRAKCYDAQE-UHFFFAOYSA-N 0 1 399.432 3.043 50 5 GGBAMN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C12CC3CC(CC(C3)C1)C2 ZINC000003878499 1398376117 /nfs/dbraw/zinc/37/61/17/1398376117.db2.gz XHSFKUFTMVTAPU-UHFFFAOYSA-N 0 1 375.450 3.330 50 5 GGBAMN O=C(COc1ccccc1[N+](=O)[O-])NC[C@H](c1cccs1)N1CCCCC1 ZINC000027584764 1400062811 /nfs/dbraw/zinc/06/28/11/1400062811.db2.gz RMQMRLTWKPKWJM-MRXNPFEDSA-N 0 1 389.477 3.379 50 5 GGBAMN