smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001675026 569031757 /nfs/dbraw/zinc/03/17/57/569031757.db2.gz ZUAMKVQUXAGASE-UHFFFAOYSA-N 0 0 416.393 0.717 40 5 HCBBRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000002024402 569065122 /nfs/dbraw/zinc/06/51/22/569065122.db2.gz DYCJFJRCWPVDHY-SYEQVDHESA-N 0 0 419.419 0.638 40 5 HCBBRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000002097866 569280330 /nfs/dbraw/zinc/28/03/30/569280330.db2.gz DYCJFJRCWPVDHY-GDLHICMESA-N 0 0 419.419 0.638 40 5 HCBBRN Cn1ncc([N+](=O)[O-])c1C(=O)N(C(=O)c1c([N+](=O)[O-])cnn1C)c1ncccn1 ZINC000002788240 568808638 /nfs/dbraw/zinc/80/86/38/568808638.db2.gz BADARJJQJBTKGW-UHFFFAOYSA-N 0 0 401.299 0.247 40 5 HCBBRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000003874903 568928449 /nfs/dbraw/zinc/92/84/49/568928449.db2.gz DYCJFJRCWPVDHY-VYHVBIQSSA-N 0 0 419.419 0.638 40 5 HCBBRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000003874904 568928155 /nfs/dbraw/zinc/92/81/55/568928155.db2.gz DYCJFJRCWPVDHY-ZCTGUTNYSA-N 0 0 419.419 0.638 40 5 HCBBRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000003874905 568928012 /nfs/dbraw/zinc/92/80/12/568928012.db2.gz DYCJFJRCWPVDHY-XZBIERFOSA-N 0 0 419.419 0.638 40 5 HCBBRN O=[N+]([O-])c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(Sc2ccccc2)c1 ZINC000004185181 568949213 /nfs/dbraw/zinc/94/92/13/568949213.db2.gz LWUWLBFOJMOOIA-TZNCUMHOSA-N 0 0 408.432 0.958 40 5 HCBBRN O=[N+]([O-])c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(Sc2ccccc2)c1 ZINC000004185190 568949129 /nfs/dbraw/zinc/94/91/29/568949129.db2.gz LWUWLBFOJMOOIA-YYWYGQEZSA-N 0 0 408.432 0.958 40 5 HCBBRN O=[N+]([O-])c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1 ZINC000004185197 568949181 /nfs/dbraw/zinc/94/91/81/568949181.db2.gz LWUWLBFOJMOOIA-PNKHAZJDSA-N 0 0 408.432 0.958 40 5 HCBBRN O=[N+]([O-])c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1 ZINC000004185199 568949167 /nfs/dbraw/zinc/94/91/67/568949167.db2.gz LWUWLBFOJMOOIA-OBVSXPTNSA-N 0 0 408.432 0.958 40 5 HCBBRN COC(=O)c1ccc(N(C)CCC(=O)CNc2nc(N)nc(N)c2[N+](=O)[O-])cc1 ZINC000004825034 559146816 /nfs/dbraw/zinc/14/68/16/559146816.db2.gz GXCDBXNNGGQSEP-UHFFFAOYSA-N 0 0 403.399 0.843 40 5 HCBBRN O=C(NCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005217597 560540242 /nfs/dbraw/zinc/54/02/42/560540242.db2.gz CPWIQPXKWGSOGA-KPWCQOOUSA-N 0 0 419.350 0.787 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009356235 569392533 /nfs/dbraw/zinc/39/25/33/569392533.db2.gz ZCAJZEBWTXTYLJ-NRTGNBEESA-N 0 0 416.342 0.860 40 5 HCBBRN O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1[N+](=O)[O-] ZINC000010041270 569342705 /nfs/dbraw/zinc/34/27/05/569342705.db2.gz DZYHJVZHQVSFIQ-UHFFFAOYSA-N 0 0 407.404 0.733 40 5 HCBBRN O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1 ZINC000010041686 569342729 /nfs/dbraw/zinc/34/27/29/569342729.db2.gz MSJBMCHZINPCRQ-UHFFFAOYSA-N 0 0 407.404 0.733 40 5 HCBBRN O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000010041820 569342762 /nfs/dbraw/zinc/34/27/62/569342762.db2.gz GRJOGMNGHSPZRC-UHFFFAOYSA-N 0 0 407.404 0.733 40 5 HCBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000010385883 569395884 /nfs/dbraw/zinc/39/58/84/569395884.db2.gz BQJMKLHXUOCQGL-CABCVRRESA-N 0 0 403.395 0.075 40 5 HCBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000010385907 569395899 /nfs/dbraw/zinc/39/58/99/569395899.db2.gz BQJMKLHXUOCQGL-GJZGRUSLSA-N 0 0 403.395 0.075 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000012379833 569400608 /nfs/dbraw/zinc/40/06/08/569400608.db2.gz PHMDTYPSXBJNRO-NRTGNBEESA-N 0 0 416.342 0.860 40 5 HCBBRN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1NC1CC1 ZINC000013633053 558848888 /nfs/dbraw/zinc/84/88/88/558848888.db2.gz FKLJUPHEDXXGPV-UHFFFAOYSA-N 0 0 411.484 0.868 40 5 HCBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013640062 560826308 /nfs/dbraw/zinc/82/63/08/560826308.db2.gz BQJMKLHXUOCQGL-HUUCEWRRSA-N 0 0 403.395 0.075 40 5 HCBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013640064 560826290 /nfs/dbraw/zinc/82/62/90/560826290.db2.gz BQJMKLHXUOCQGL-LSDHHAIUSA-N 0 0 403.395 0.075 40 5 HCBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12 ZINC000014607384 560846994 /nfs/dbraw/zinc/84/69/94/560846994.db2.gz CNSZZICXLVURIG-JTQLQIEISA-N 0 0 407.408 0.553 40 5 HCBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12 ZINC000014607385 560847036 /nfs/dbraw/zinc/84/70/36/560847036.db2.gz CNSZZICXLVURIG-SNVBAGLBSA-N 0 0 407.408 0.553 40 5 HCBBRN CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000015721367 568976291 /nfs/dbraw/zinc/97/62/91/568976291.db2.gz KYQFCNHKOQIMCL-MKBNYLNASA-N 0 0 419.438 0.554 40 5 HCBBRN O=C(NCCN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017021790 558811975 /nfs/dbraw/zinc/81/19/75/558811975.db2.gz CPWIQPXKWGSOGA-CRWXNKLISA-N 0 0 419.350 0.787 40 5 HCBBRN CC(=O)Nc1nc(C)c(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1 ZINC000017025387 569271896 /nfs/dbraw/zinc/27/18/96/569271896.db2.gz CNSMTLSWUUGXKS-UHFFFAOYSA-N 0 0 409.424 0.856 40 5 HCBBRN CCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1 ZINC000017087298 569272997 /nfs/dbraw/zinc/27/29/97/569272997.db2.gz PBLCJEUCUTZEKR-UHFFFAOYSA-N 0 0 406.428 0.565 40 5 HCBBRN CCCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1 ZINC000017092155 569273876 /nfs/dbraw/zinc/27/38/76/569273876.db2.gz ZDBJBXNGQLRATG-UHFFFAOYSA-N 0 0 420.455 0.955 40 5 HCBBRN CCCn1nnc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 ZINC000017092156 569274327 /nfs/dbraw/zinc/27/43/27/569274327.db2.gz RHRYHWUNVOCNHC-UHFFFAOYSA-N 0 0 420.455 0.955 40 5 HCBBRN O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21 ZINC000019961070 568586167 /nfs/dbraw/zinc/58/61/67/568586167.db2.gz NNNIQINAYFXLTB-SNVBAGLBSA-N 0 0 414.378 0.579 40 5 HCBBRN O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21 ZINC000019961074 568586090 /nfs/dbraw/zinc/58/60/90/568586090.db2.gz NNNIQINAYFXLTB-JTQLQIEISA-N 0 0 414.378 0.579 40 5 HCBBRN Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2 ZINC000020635734 568638568 /nfs/dbraw/zinc/63/85/68/568638568.db2.gz REAYXCQRRHUBHI-GFCCVEGCSA-N 0 0 413.394 0.868 40 5 HCBBRN Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2 ZINC000020635737 568638680 /nfs/dbraw/zinc/63/86/80/568638680.db2.gz REAYXCQRRHUBHI-LBPRGKRZSA-N 0 0 413.394 0.868 40 5 HCBBRN Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000020635751 568638646 /nfs/dbraw/zinc/63/86/46/568638646.db2.gz CIYOGOGJCFSCFY-SNVBAGLBSA-N 0 0 413.394 0.868 40 5 HCBBRN Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000020635754 568638595 /nfs/dbraw/zinc/63/85/95/568638595.db2.gz CIYOGOGJCFSCFY-JTQLQIEISA-N 0 0 413.394 0.868 40 5 HCBBRN Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2 ZINC000020674125 568639579 /nfs/dbraw/zinc/63/95/79/568639579.db2.gz FEVKVSDPDMNTMF-GFCCVEGCSA-N 0 0 413.394 0.868 40 5 HCBBRN Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2 ZINC000020674128 568639565 /nfs/dbraw/zinc/63/95/65/568639565.db2.gz FEVKVSDPDMNTMF-LBPRGKRZSA-N 0 0 413.394 0.868 40 5 HCBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21 ZINC000020800122 527375273 /nfs/dbraw/zinc/37/52/73/527375273.db2.gz NQLQBSRDLCQHGA-GFCCVEGCSA-N 0 0 414.378 0.579 40 5 HCBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21 ZINC000020800126 527375613 /nfs/dbraw/zinc/37/56/13/527375613.db2.gz NQLQBSRDLCQHGA-LBPRGKRZSA-N 0 0 414.378 0.579 40 5 HCBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21 ZINC000020800130 527260343 /nfs/dbraw/zinc/26/03/43/527260343.db2.gz XSCKYBMGDZSLIW-GFCCVEGCSA-N 0 0 414.378 0.579 40 5 HCBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21 ZINC000020800134 527261630 /nfs/dbraw/zinc/26/16/30/527261630.db2.gz XSCKYBMGDZSLIW-LBPRGKRZSA-N 0 0 414.378 0.579 40 5 HCBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801117 568643832 /nfs/dbraw/zinc/64/38/32/568643832.db2.gz QNVNDDRJGAMRFG-HUUCEWRRSA-N 0 0 403.395 0.075 40 5 HCBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801121 568643708 /nfs/dbraw/zinc/64/37/08/568643708.db2.gz QNVNDDRJGAMRFG-LSDHHAIUSA-N 0 0 403.395 0.075 40 5 HCBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801126 568643650 /nfs/dbraw/zinc/64/36/50/568643650.db2.gz QNVNDDRJGAMRFG-CABCVRRESA-N 0 0 403.395 0.075 40 5 HCBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C=O)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801130 568643741 /nfs/dbraw/zinc/64/37/41/568643741.db2.gz QNVNDDRJGAMRFG-GJZGRUSLSA-N 0 0 403.395 0.075 40 5 HCBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN1CCOCC1)S(C)(=O)=O ZINC000025767393 569349886 /nfs/dbraw/zinc/34/98/86/569349886.db2.gz GHLODWVAHVYLGP-UHFFFAOYSA-N 0 0 414.484 0.508 40 5 HCBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCN1CCOCC1)S(C)(=O)=O ZINC000025778592 569349951 /nfs/dbraw/zinc/34/99/51/569349951.db2.gz FYFCFLFOKFSHEO-UHFFFAOYSA-N 0 0 400.457 0.118 40 5 HCBBRN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000038280660 568984555 /nfs/dbraw/zinc/98/45/55/568984555.db2.gz BJWXZOBLBMGQCJ-BFHYXJOUSA-N 0 0 416.394 0.579 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000059501744 568956943 /nfs/dbraw/zinc/95/69/43/568956943.db2.gz ZNZFAYSDTTWKFR-GPINWOSQSA-N 0 0 416.342 0.860 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000169683550 569132761 /nfs/dbraw/zinc/13/27/61/569132761.db2.gz ZCAJZEBWTXTYLJ-XTDOFWJNSA-N 0 0 416.342 0.860 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000169685357 569132728 /nfs/dbraw/zinc/13/27/28/569132728.db2.gz PHMDTYPSXBJNRO-XTDOFWJNSA-N 0 0 416.342 0.860 40 5 HCBBRN Cc1c(N(CC(=O)NCCN2CCOCC2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000220031846 568501431 /nfs/dbraw/zinc/50/14/31/568501431.db2.gz XZLOFCNGIBEPPN-UHFFFAOYSA-N 0 0 400.457 0.118 40 5 HCBBRN Cc1c(N(CC(=O)NCCCN2CCOCC2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000220031964 568501411 /nfs/dbraw/zinc/50/14/11/568501411.db2.gz AZAVCAJFDZJXMH-UHFFFAOYSA-N 0 0 414.484 0.508 40 5 HCBBRN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCN1CCOCC1)S(C)(=O)=O ZINC000220391822 559068886 /nfs/dbraw/zinc/06/88/86/559068886.db2.gz SLAMYBBXSSOBOC-AWEZNQCLSA-N 0 0 414.484 0.506 40 5 HCBBRN Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCN1CCOCC1)S(C)(=O)=O ZINC000220391889 559068910 /nfs/dbraw/zinc/06/89/10/559068910.db2.gz SLAMYBBXSSOBOC-CQSZACIVSA-N 0 0 414.484 0.506 40 5 HCBBRN C[C@@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220414128 559076838 /nfs/dbraw/zinc/07/68/38/559076838.db2.gz UHBQZKHDKFXOSG-ZDUSSCGKSA-N 0 0 400.457 0.198 40 5 HCBBRN C[C@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220414193 559076840 /nfs/dbraw/zinc/07/68/40/559076840.db2.gz UHBQZKHDKFXOSG-CYBMUJFWSA-N 0 0 400.457 0.198 40 5 HCBBRN C[C@@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220414289 559076828 /nfs/dbraw/zinc/07/68/28/559076828.db2.gz DQFSNIXTVOOMQG-AWEZNQCLSA-N 0 0 414.484 0.588 40 5 HCBBRN C[C@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000220414358 559076835 /nfs/dbraw/zinc/07/68/35/559076835.db2.gz DQFSNIXTVOOMQG-CQSZACIVSA-N 0 0 414.484 0.588 40 5 HCBBRN CS(=O)(=O)N(CCCC(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000222365194 568751253 /nfs/dbraw/zinc/75/12/53/568751253.db2.gz XOJBXDQFBZCFOO-UHFFFAOYSA-N 0 0 414.484 0.589 40 5 HCBBRN CC[C@@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222525628 568761737 /nfs/dbraw/zinc/76/17/37/568761737.db2.gz FJDKFMBSLZGCNA-INIZCTEOSA-N 0 0 414.484 0.588 40 5 HCBBRN CC[C@H](C(=O)NCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222525686 568761753 /nfs/dbraw/zinc/76/17/53/568761753.db2.gz FJDKFMBSLZGCNA-MRXNPFEDSA-N 0 0 414.484 0.588 40 5 HCBBRN Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000230402097 568860328 /nfs/dbraw/zinc/86/03/28/568860328.db2.gz BJWXZOBLBMGQCJ-MCIONIFRSA-N 0 0 416.394 0.579 40 5 HCBBRN Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000230402103 568860237 /nfs/dbraw/zinc/86/02/37/568860237.db2.gz BJWXZOBLBMGQCJ-MGPQQGTHSA-N 0 0 416.394 0.579 40 5 HCBBRN Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000230402107 568860216 /nfs/dbraw/zinc/86/02/16/568860216.db2.gz BJWXZOBLBMGQCJ-MJBXVCDLSA-N 0 0 416.394 0.579 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000253579372 571049767 /nfs/dbraw/zinc/04/97/67/571049767.db2.gz ZNZFAYSDTTWKFR-CUYVQJCZSA-N 0 0 416.342 0.860 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000253579373 1080295610 /nfs/dbraw/zinc/29/56/10/1080295610.db2.gz ZNZFAYSDTTWKFR-GJRWTSMGSA-N 0 0 416.342 0.860 40 5 HCBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000253579374 1080295541 /nfs/dbraw/zinc/29/55/41/1080295541.db2.gz ZNZFAYSDTTWKFR-QZNHQWIBSA-N 0 0 416.342 0.860 40 5 HCBBRN COC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O ZINC000408535238 557320678 /nfs/dbraw/zinc/32/06/78/557320678.db2.gz VJOMINDALYPQNW-XGICHPGQSA-N 0 0 406.376 0.995 40 5 HCBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCn1ccnc1)S(C)(=O)=O ZINC000408609703 559221256 /nfs/dbraw/zinc/22/12/56/559221256.db2.gz PZKVJWBRGTZSGM-UHFFFAOYSA-N 0 0 411.440 0.772 40 5 HCBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O ZINC000408671072 571308757 /nfs/dbraw/zinc/30/87/57/571308757.db2.gz SLUZFWLMDOMLJB-LLVKDONJSA-N 0 0 418.362 1.435 40 5 HCBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O ZINC000408671075 571308724 /nfs/dbraw/zinc/30/87/24/571308724.db2.gz SLUZFWLMDOMLJB-NSHDSACASA-N 0 0 418.362 1.435 40 5 HCBBRN O=[N+]([O-])c1ccc(CN(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575421375 569025840 /nfs/dbraw/zinc/02/58/40/569025840.db2.gz PLDUSFJWGLXMKN-DZGCQCFKSA-N 0 0 403.482 0.276 40 5 HCBBRN O=[N+]([O-])c1ccc(CN(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575421376 569025830 /nfs/dbraw/zinc/02/58/30/569025830.db2.gz PLDUSFJWGLXMKN-HIFRSBDPSA-N 0 0 403.482 0.276 40 5 HCBBRN O=[N+]([O-])c1ccc(CN(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575421377 569025870 /nfs/dbraw/zinc/02/58/70/569025870.db2.gz PLDUSFJWGLXMKN-UKRRQHHQSA-N 0 0 403.482 0.276 40 5 HCBBRN O=[N+]([O-])c1ccc(CN(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575421378 569025859 /nfs/dbraw/zinc/02/58/59/569025859.db2.gz PLDUSFJWGLXMKN-ZFWWWQNUSA-N 0 0 403.482 0.276 40 5 HCBBRN CSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)N2N1 ZINC000588225149 569246201 /nfs/dbraw/zinc/24/62/01/569246201.db2.gz VQBWGFNIXXWABW-INIZCTEOSA-N 0 0 411.399 0.830 40 5 HCBBRN CSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)N2N1 ZINC000588225150 569246203 /nfs/dbraw/zinc/24/62/03/569246203.db2.gz VQBWGFNIXXWABW-MRXNPFEDSA-N 0 0 411.399 0.830 40 5 HCBBRN