smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1ncc([N+](=O)[O-])c1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000022239117 182315349 /nfs/dbraw/zinc/31/53/49/182315349.db2.gz RZLAWJOITQKFON-JTQLQIEISA-N 1 2 311.342 0.262 50 5 DCBALO CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000000071182 415126558 /nfs/dbraw/zinc/12/65/58/415126558.db2.gz WYNJLIWKHKYLHA-LLVKDONJSA-N 1 2 300.278 0.613 50 5 DCBALO C[NH+]1CCN(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000019312299 182114629 /nfs/dbraw/zinc/11/46/29/182114629.db2.gz YUKQVOKNXZOCLA-UHFFFAOYSA-N 1 2 300.340 0.036 50 5 DCBALO O=C(Cn1cnc([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000026124808 395694002 /nfs/dbraw/zinc/69/40/02/395694002.db2.gz VZXHIASETPEEKA-UHFFFAOYSA-N 1 2 316.321 0.535 50 5 DCBALO C[NH+](C)C1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000097083961 395755303 /nfs/dbraw/zinc/75/53/03/395755303.db2.gz AZAFCWNAMUTYNF-UHFFFAOYSA-N 1 2 305.381 0.810 50 5 DCBALO Cn1nc([N+](=O)[O-])nc1SC(=S)N1CC[NH+](C)CC1 ZINC000019828297 182154257 /nfs/dbraw/zinc/15/42/57/182154257.db2.gz OXHKRJYNPKQCFT-UHFFFAOYSA-N 1 2 302.385 0.348 50 5 DCBALO C[C@H]1C[NH+](CCNC(=O)Cn2ccc([N+](=O)[O-])n2)C[C@H](C)O1 ZINC000058018687 395950745 /nfs/dbraw/zinc/95/07/45/395950745.db2.gz PLKMDUBDGLRVEU-QWRGUYRKSA-N 1 2 311.342 0.017 50 5 DCBALO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000020232441 182199710 /nfs/dbraw/zinc/19/97/10/182199710.db2.gz ZUWYGHLCRAXRNF-ZDUSSCGKSA-N 1 2 309.322 0.018 50 5 DCBALO CNC(=O)[C@@H]1C[N@H+](CCOc2cccc([N+](=O)[O-])c2)CCO1 ZINC000184048718 396282745 /nfs/dbraw/zinc/28/27/45/396282745.db2.gz FGIIFKVEHYQDRV-ZDUSSCGKSA-N 1 2 309.322 0.420 50 5 DCBALO CNC(=O)[C@@H]1C[N@@H+](CCOc2cccc([N+](=O)[O-])c2)CCO1 ZINC000184048718 396282752 /nfs/dbraw/zinc/28/27/52/396282752.db2.gz FGIIFKVEHYQDRV-ZDUSSCGKSA-N 1 2 309.322 0.420 50 5 DCBALO CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1 ZINC000000071186 281659206 /nfs/dbraw/zinc/65/92/06/281659206.db2.gz WYNJLIWKHKYLHA-NSHDSACASA-N 1 2 300.278 0.613 50 5 DCBALO Cc1c(C[N@H+](C)CCNS(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000071904671 396124674 /nfs/dbraw/zinc/12/46/74/396124674.db2.gz NWHXEMJCPMRGER-UHFFFAOYSA-N 1 2 301.368 0.884 50 5 DCBALO Cc1c(C[N@@H+](C)CCNS(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000071904671 396124676 /nfs/dbraw/zinc/12/46/76/396124676.db2.gz NWHXEMJCPMRGER-UHFFFAOYSA-N 1 2 301.368 0.884 50 5 DCBALO Cc1nn(C)c(C(=O)N[C@H](C)C[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000020028522 182181173 /nfs/dbraw/zinc/18/11/73/182181173.db2.gz JXEAHIUUZXOCJH-SECBINFHSA-N 1 2 311.342 0.087 50 5 DCBALO C[C@@H]1C[NH+](CCNC(=O)Cn2ccc([N+](=O)[O-])n2)C[C@@H](C)O1 ZINC000058018689 395951143 /nfs/dbraw/zinc/95/11/43/395951143.db2.gz PLKMDUBDGLRVEU-GHMZBOCLSA-N 1 2 311.342 0.017 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000107363349 415668344 /nfs/dbraw/zinc/66/83/44/415668344.db2.gz SJEKXKDHRGZLFP-TZMCWYRMSA-N 1 2 321.333 0.758 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000107363349 415668350 /nfs/dbraw/zinc/66/83/50/415668350.db2.gz SJEKXKDHRGZLFP-TZMCWYRMSA-N 1 2 321.333 0.758 50 5 DCBALO Cc1nn(C)c(C(=O)N[C@@H](C)C[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000020028521 182181204 /nfs/dbraw/zinc/18/12/04/182181204.db2.gz JXEAHIUUZXOCJH-VIFPVBQESA-N 1 2 311.342 0.087 50 5 DCBALO CC1=C(C(N)=O)[C@@H](c2ccccc2[N+](=O)[O-])N2NC=NC2=[NH+]1 ZINC000013125246 276176380 /nfs/dbraw/zinc/17/63/80/276176380.db2.gz DGNKIRJCHUBLQD-LLVKDONJSA-N 1 2 300.278 0.613 50 5 DCBALO CC(=O)c1ccc(N2CCC[N@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000054389040 277110759 /nfs/dbraw/zinc/11/07/59/277110759.db2.gz BGBRPKBDRYOYOJ-UHFFFAOYSA-N 1 2 320.349 0.795 50 5 DCBALO CC(=O)c1ccc(N2CCC[N@@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000054389040 277110760 /nfs/dbraw/zinc/11/07/60/277110760.db2.gz BGBRPKBDRYOYOJ-UHFFFAOYSA-N 1 2 320.349 0.795 50 5 DCBALO Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000018162246 395690871 /nfs/dbraw/zinc/69/08/71/395690871.db2.gz NHWRYPXSPXRRNH-UHFFFAOYSA-N 1 2 316.321 0.686 50 5 DCBALO Cc1nc(N2CCO[C@@H](C[NH+]3CCOCC3)C2)ccc1[N+](=O)[O-] ZINC000952992463 685602883 /nfs/dbraw/zinc/60/28/83/685602883.db2.gz FGJGGBLWRMYAHL-ZDUSSCGKSA-N 1 2 322.365 0.836 50 5 DCBALO NC(=O)C[N@@H+]1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000040555038 183101800 /nfs/dbraw/zinc/10/18/00/183101800.db2.gz CQIPLUXTJYGMTF-UHFFFAOYSA-N 1 2 321.337 0.620 50 5 DCBALO NC(=O)C[N@H+]1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000040555038 183101801 /nfs/dbraw/zinc/10/18/01/183101801.db2.gz CQIPLUXTJYGMTF-UHFFFAOYSA-N 1 2 321.337 0.620 50 5 DCBALO C[C@@H]1C[N@@H+](CCNC(=O)Cn2ccc([N+](=O)[O-])n2)C[C@H](C)O1 ZINC000058018686 395951126 /nfs/dbraw/zinc/95/11/26/395951126.db2.gz PLKMDUBDGLRVEU-PHIMTYICSA-N 1 2 311.342 0.017 50 5 DCBALO C[C@@H]1C[N@H+](CCNC(=O)Cn2ccc([N+](=O)[O-])n2)C[C@H](C)O1 ZINC000058018686 395951127 /nfs/dbraw/zinc/95/11/27/395951127.db2.gz PLKMDUBDGLRVEU-PHIMTYICSA-N 1 2 311.342 0.017 50 5 DCBALO Cc1ccnc(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)c1[N+](=O)[O-] ZINC000096406529 302268754 /nfs/dbraw/zinc/26/87/54/302268754.db2.gz GCUPVDGLLCMQIB-ZDUSSCGKSA-N 1 2 323.397 0.343 50 5 DCBALO CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccnc(F)c1[N+](=O)[O-] ZINC000585118087 766285868 /nfs/dbraw/zinc/28/58/68/766285868.db2.gz AWGHOZXURRYGHY-SNVBAGLBSA-N 1 2 314.317 0.258 50 5 DCBALO CN1C(=O)C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O ZINC000095483178 185373785 /nfs/dbraw/zinc/37/37/85/185373785.db2.gz QMHHUMVWKTUANT-CYBMUJFWSA-N 1 2 318.333 0.474 50 5 DCBALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000020058029 182184666 /nfs/dbraw/zinc/18/46/66/182184666.db2.gz LUINACVPCULOHO-UHFFFAOYSA-N 1 2 309.322 0.665 50 5 DCBALO NC(=O)c1cc([N+](=O)[O-])cn(Cc2[nH]c3ccccc3[nH+]2)c1=O ZINC000040543264 183099351 /nfs/dbraw/zinc/09/93/51/183099351.db2.gz GTMBSKORRRWUBX-UHFFFAOYSA-N 1 2 313.273 0.780 50 5 DCBALO COc1cc(C(=O)N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OC ZINC000000102318 395679867 /nfs/dbraw/zinc/67/98/67/395679867.db2.gz WAEUVRZMRAKEHL-UHFFFAOYSA-N 1 2 309.322 1.000 50 5 DCBALO CNC(=O)[C@H]1C[N@H+](CCOc2cccc([N+](=O)[O-])c2)CCO1 ZINC000184048739 396282609 /nfs/dbraw/zinc/28/26/09/396282609.db2.gz FGIIFKVEHYQDRV-CYBMUJFWSA-N 1 2 309.322 0.420 50 5 DCBALO CNC(=O)[C@H]1C[N@@H+](CCOc2cccc([N+](=O)[O-])c2)CCO1 ZINC000184048739 396282614 /nfs/dbraw/zinc/28/26/14/396282614.db2.gz FGIIFKVEHYQDRV-CYBMUJFWSA-N 1 2 309.322 0.420 50 5 DCBALO CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H](C)C[NH+]2CCOCC2)n1 ZINC000020028528 182181702 /nfs/dbraw/zinc/18/17/02/182181702.db2.gz XVQAJZWTNNYIRT-JTQLQIEISA-N 1 2 311.342 0.262 50 5 DCBALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000020232445 182199356 /nfs/dbraw/zinc/19/93/56/182199356.db2.gz ZUWYGHLCRAXRNF-CYBMUJFWSA-N 1 2 309.322 0.018 50 5 DCBALO Cc1nn(C)c(C)c1C[NH+]1CCN(c2n[nH]cc2[N+](=O)[O-])CC1 ZINC000020528405 182227024 /nfs/dbraw/zinc/22/70/24/182227024.db2.gz BVWPPNWTFSNSES-UHFFFAOYSA-N 1 2 319.369 0.990 50 5 DCBALO CNC(=O)NC(=O)[C@H](C)[N@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069390457 396077406 /nfs/dbraw/zinc/07/74/06/396077406.db2.gz ZEHZBPUOPAIZDV-VIFPVBQESA-N 1 2 324.337 0.879 50 5 DCBALO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069390457 396077408 /nfs/dbraw/zinc/07/74/08/396077408.db2.gz ZEHZBPUOPAIZDV-VIFPVBQESA-N 1 2 324.337 0.879 50 5 DCBALO O=C(NCCC[N@@H+]1CCNC(=O)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000095455370 185369884 /nfs/dbraw/zinc/36/98/84/185369884.db2.gz CVFMXTUDNORDQG-UHFFFAOYSA-N 1 2 321.337 0.538 50 5 DCBALO O=C(NCCC[N@H+]1CCNC(=O)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000095455370 185369885 /nfs/dbraw/zinc/36/98/85/185369885.db2.gz CVFMXTUDNORDQG-UHFFFAOYSA-N 1 2 321.337 0.538 50 5 DCBALO CCn1cc([N+](=O)[O-])c(C(=O)N[C@H](C)C[NH+]2CCOCC2)n1 ZINC000020028529 182181473 /nfs/dbraw/zinc/18/14/73/182181473.db2.gz XVQAJZWTNNYIRT-SNVBAGLBSA-N 1 2 311.342 0.262 50 5 DCBALO CN(C[C@H](O)C[NH+]1CCOCC1)c1cc(F)ccc1[N+](=O)[O-] ZINC000252498013 396021535 /nfs/dbraw/zinc/02/15/35/396021535.db2.gz QTVNSLHEJXSJOD-LBPRGKRZSA-N 1 2 313.329 0.863 50 5 DCBALO C[C@@H]1CN=C(N2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)S1 ZINC000089941284 395716932 /nfs/dbraw/zinc/71/69/32/395716932.db2.gz FZEXETLLLXPKCT-LLVKDONJSA-N 1 2 324.410 0.900 50 5 DCBALO O=C(NCC1([NH+]2CCOCC2)CCCCC1)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000044966761 415239594 /nfs/dbraw/zinc/23/95/94/415239594.db2.gz UAJIZCVAGXJPMM-STQMWFEESA-N 1 2 311.382 0.803 50 5 DCBALO C[NH+]1CCN(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000002747317 282958352 /nfs/dbraw/zinc/95/83/52/282958352.db2.gz GDUMAJMKUOPQEV-UHFFFAOYSA-N 1 2 300.340 0.036 50 5 DCBALO CCn1ncc([N+](=O)[O-])c1C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000022239118 182315106 /nfs/dbraw/zinc/31/51/06/182315106.db2.gz RZLAWJOITQKFON-SNVBAGLBSA-N 1 2 311.342 0.262 50 5 DCBALO O=C(NCC1([NH+]2CCOCC2)CCCCC1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000044966764 415237452 /nfs/dbraw/zinc/23/74/52/415237452.db2.gz UAJIZCVAGXJPMM-QWHCGFSZSA-N 1 2 311.382 0.803 50 5 DCBALO O=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000215705326 545937350 /nfs/dbraw/zinc/93/73/50/545937350.db2.gz AROHXPHPBZKOAF-ZDUSSCGKSA-N 1 2 319.317 0.683 50 5 DCBALO Cc1c([N+](=O)[O-])c(C(=O)N[C@@H](C)C[NH+]2CCOCC2)nn1C ZINC000022239119 182314863 /nfs/dbraw/zinc/31/48/63/182314863.db2.gz KHRPAIYJKFJWDT-VIFPVBQESA-N 1 2 311.342 0.087 50 5 DCBALO CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1ncccc1[N+](=O)[O-] ZINC000071893786 396123510 /nfs/dbraw/zinc/12/35/10/396123510.db2.gz AJKVBAGLVRIDQC-GFCCVEGCSA-N 1 2 309.370 0.034 50 5 DCBALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000034800858 415187296 /nfs/dbraw/zinc/18/72/96/415187296.db2.gz IYGSZRBSGJTEKJ-UHFFFAOYSA-N 1 2 315.351 0.540 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000083881748 396317404 /nfs/dbraw/zinc/31/74/04/396317404.db2.gz SJEKXKDHRGZLFP-JSGCOSHPSA-N 1 2 321.333 0.758 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000083881748 396317408 /nfs/dbraw/zinc/31/74/08/396317408.db2.gz SJEKXKDHRGZLFP-JSGCOSHPSA-N 1 2 321.333 0.758 50 5 DCBALO CC1=C(C(N)=O)[C@H](c2ccccc2[N+](=O)[O-])N2NC=NC2=[NH+]1 ZINC000013125247 278488852 /nfs/dbraw/zinc/48/88/52/278488852.db2.gz DGNKIRJCHUBLQD-NSHDSACASA-N 1 2 300.278 0.613 50 5 DCBALO O=[N+]([O-])c1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 ZINC000027988225 285115746 /nfs/dbraw/zinc/11/57/46/285115746.db2.gz BOSNOWVJSWVYIL-VIFPVBQESA-N 1 2 315.307 0.780 50 5 DCBALO O=C1C[C@@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000215705382 545937273 /nfs/dbraw/zinc/93/72/73/545937273.db2.gz AROHXPHPBZKOAF-CYBMUJFWSA-N 1 2 319.317 0.683 50 5 DCBALO O=C(CCNc1ccc([N+](=O)[O-])cn1)NCCc1c[nH+]c[nH]1 ZINC000013735904 395689002 /nfs/dbraw/zinc/68/90/02/395689002.db2.gz LSFRDQVOWGDURO-UHFFFAOYSA-N 1 2 304.310 0.874 50 5 DCBALO O=C(CCNc1ccc([N+](=O)[O-])cn1)NCCc1c[nH]c[nH+]1 ZINC000013735904 395689003 /nfs/dbraw/zinc/68/90/03/395689003.db2.gz LSFRDQVOWGDURO-UHFFFAOYSA-N 1 2 304.310 0.874 50 5 DCBALO O=C1C[N@H+](CCCNc2ncc(Cl)cc2[N+](=O)[O-])CCN1 ZINC000095437071 185365106 /nfs/dbraw/zinc/36/51/06/185365106.db2.gz BLXSBORUZVDXLQ-UHFFFAOYSA-N 1 2 313.745 0.877 50 5 DCBALO O=C1C[N@@H+](CCCNc2ncc(Cl)cc2[N+](=O)[O-])CCN1 ZINC000095437071 185365107 /nfs/dbraw/zinc/36/51/07/185365107.db2.gz BLXSBORUZVDXLQ-UHFFFAOYSA-N 1 2 313.745 0.877 50 5 DCBALO NC(=O)C1CC[NH+](CC(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000004833993 181159498 /nfs/dbraw/zinc/15/94/98/181159498.db2.gz MVMIUNOGXSIZAC-UHFFFAOYSA-N 1 2 306.322 0.731 50 5 DCBALO O=[N+]([O-])c1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 ZINC000027988220 285115205 /nfs/dbraw/zinc/11/52/05/285115205.db2.gz BOSNOWVJSWVYIL-SECBINFHSA-N 1 2 315.307 0.780 50 5 DCBALO CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1ncccc1[N+](=O)[O-] ZINC000071893787 396123878 /nfs/dbraw/zinc/12/38/78/396123878.db2.gz AJKVBAGLVRIDQC-LBPRGKRZSA-N 1 2 309.370 0.034 50 5 DCBALO CC(C)(C[NH+]1CCOCC1)NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000331359985 527082850 /nfs/dbraw/zinc/08/28/50/527082850.db2.gz XGCCDKLZDDSTMY-UHFFFAOYSA-N 1 2 311.342 0.018 50 5 DCBALO CN(C)C(=O)C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000025925290 395693870 /nfs/dbraw/zinc/69/38/70/395693870.db2.gz VDLSIBLLAVSLRA-UHFFFAOYSA-N 1 2 306.366 0.801 50 5 DCBALO CN(C)C(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000025925290 395693871 /nfs/dbraw/zinc/69/38/71/395693871.db2.gz VDLSIBLLAVSLRA-UHFFFAOYSA-N 1 2 306.366 0.801 50 5 DCBALO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000061997395 184200549 /nfs/dbraw/zinc/20/05/49/184200549.db2.gz CHGSGHHXEODNSD-UHFFFAOYSA-N 1 2 319.317 0.913 50 5 DCBALO CN1C(=O)C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O ZINC000018190612 395690846 /nfs/dbraw/zinc/69/08/46/395690846.db2.gz QMHHUMVWKTUANT-ZDUSSCGKSA-N 1 2 318.333 0.474 50 5 DCBALO C[C@@H](CNC(=O)Cc1ccc([N+](=O)[O-])cc1)[NH+]1CCOCC1 ZINC000025147737 415157698 /nfs/dbraw/zinc/15/76/98/415157698.db2.gz JJHXCVBTIFVXLH-LBPRGKRZSA-N 1 2 307.350 0.974 50 5 DCBALO Cc1cc(N2C[C@@H](O)[C@@H](O)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000072310955 396130767 /nfs/dbraw/zinc/13/07/67/396130767.db2.gz KRWSCPAZQKTRGK-BETUJISGSA-N 1 2 316.317 0.902 50 5 DCBALO Cc1ccnc(N(C)C[C@@H](O)C[NH+]2CCN(C)CC2)c1[N+](=O)[O-] ZINC000096406530 302268893 /nfs/dbraw/zinc/26/88/93/302268893.db2.gz GCUPVDGLLCMQIB-CYBMUJFWSA-N 1 2 323.397 0.343 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000083881749 192389162 /nfs/dbraw/zinc/38/91/62/192389162.db2.gz SJEKXKDHRGZLFP-GXTWGEPZSA-N 1 2 321.333 0.758 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000083881749 192389163 /nfs/dbraw/zinc/38/91/63/192389163.db2.gz SJEKXKDHRGZLFP-GXTWGEPZSA-N 1 2 321.333 0.758 50 5 DCBALO C[C@@H](O)C(=O)N1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000270924363 525737896 /nfs/dbraw/zinc/73/78/96/525737896.db2.gz VSEHMAFUCFHLJK-GFCCVEGCSA-N 1 2 307.350 0.662 50 5 DCBALO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000095350270 415549000 /nfs/dbraw/zinc/54/90/00/415549000.db2.gz WSWPFTKBPWPVNZ-UHFFFAOYSA-N 1 2 315.351 0.540 50 5 DCBALO COC(=O)c1cc(C(=O)N2CC[NH+](C)CC2)cc([N+](=O)[O-])c1 ZINC000020149799 182192346 /nfs/dbraw/zinc/19/23/46/182192346.db2.gz WAFVDTBHORAOJO-UHFFFAOYSA-N 1 2 307.306 0.769 50 5 DCBALO NC(=O)C1CC[NH+](CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000010505500 395686074 /nfs/dbraw/zinc/68/60/74/395686074.db2.gz PQZAXOIMGYSUJA-UHFFFAOYSA-N 1 2 306.322 0.731 50 5 DCBALO C[C@H](O)C(=O)N1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000270924366 395823204 /nfs/dbraw/zinc/82/32/04/395823204.db2.gz VSEHMAFUCFHLJK-LBPRGKRZSA-N 1 2 307.350 0.662 50 5 DCBALO Cc1cc([N+](=O)[O-])cnc1N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000076664602 396207110 /nfs/dbraw/zinc/20/71/10/396207110.db2.gz CCSUVHMYKPINQD-UHFFFAOYSA-N 1 2 307.354 0.508 50 5 DCBALO O=C(NCC1([NH+]2CCOCC2)CCCCC1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000044966759 183467824 /nfs/dbraw/zinc/46/78/24/183467824.db2.gz UAJIZCVAGXJPMM-OLZOCXBDSA-N 1 2 311.382 0.803 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000107363351 415667858 /nfs/dbraw/zinc/66/78/58/415667858.db2.gz SJEKXKDHRGZLFP-OCCSQVGLSA-N 1 2 321.333 0.758 50 5 DCBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000107363351 415667866 /nfs/dbraw/zinc/66/78/66/415667866.db2.gz SJEKXKDHRGZLFP-OCCSQVGLSA-N 1 2 321.333 0.758 50 5 DCBALO Cc1cc([N+](=O)[O-])nn1CCc1[nH]n2cnc3nncc-3c2[nH+]1 ZINC000017052303 182070846 /nfs/dbraw/zinc/07/08/46/182070846.db2.gz FPCBHWCPFHUZHE-UHFFFAOYSA-N 1 2 313.281 0.656 50 5 DCBALO CC[NH+]1CCN(c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])CC1 ZINC000004968652 181181167 /nfs/dbraw/zinc/18/11/67/181181167.db2.gz BQHDRNZUFKVYTH-UHFFFAOYSA-N 1 2 318.337 0.556 50 5 DCBALO CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035288648 395720276 /nfs/dbraw/zinc/72/02/76/395720276.db2.gz YBABOQIVPJEBGM-UHFFFAOYSA-N 1 2 314.367 0.573 50 5 DCBALO COc1cc(CN2CC[NH+](CCO)CC2)cc([N+](=O)[O-])c1O ZINC000023114937 182348800 /nfs/dbraw/zinc/34/88/00/182348800.db2.gz BANWZFVZELWXHA-UHFFFAOYSA-N 1 2 311.338 0.419 50 5 DCBALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000085468156 395701008 /nfs/dbraw/zinc/70/10/08/395701008.db2.gz CGGCGCBBNKTIKM-NSHDSACASA-N 1 2 319.365 0.779 50 5 DCBALO C[C@H]1CN=C(N2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)S1 ZINC000089941285 395717072 /nfs/dbraw/zinc/71/70/72/395717072.db2.gz FZEXETLLLXPKCT-NSHDSACASA-N 1 2 324.410 0.900 50 5 DCBALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000022195965 289345034 /nfs/dbraw/zinc/34/50/34/289345034.db2.gz VXCIYOYLOVVBCK-LLVKDONJSA-N 1 2 319.365 0.779 50 5 DCBALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000085468157 192509059 /nfs/dbraw/zinc/50/90/59/192509059.db2.gz CGGCGCBBNKTIKM-LLVKDONJSA-N 1 2 319.365 0.779 50 5 DCBALO Cc1nn(CC(=O)NCCCn2cc[nH+]c2)c(C)c1[N+](=O)[O-] ZINC000002917545 395682059 /nfs/dbraw/zinc/68/20/59/395682059.db2.gz BKGCGUHUACOOPK-UHFFFAOYSA-N 1 2 306.326 0.811 50 5 DCBALO CC1=C(C(N)=O)[C@H](c2cccc([N+](=O)[O-])c2)N2NC=NC2=[NH+]1 ZINC000000071178 415125863 /nfs/dbraw/zinc/12/58/63/415125863.db2.gz FDSLHFPQUWAZTQ-NSHDSACASA-N 1 2 300.278 0.613 50 5 DCBALO CC1=C(C(N)=O)[C@@H](c2cccc([N+](=O)[O-])c2)N2NC=NC2=[NH+]1 ZINC000000071172 278488544 /nfs/dbraw/zinc/48/85/44/278488544.db2.gz FDSLHFPQUWAZTQ-LLVKDONJSA-N 1 2 300.278 0.613 50 5 DCBALO CN(C[C@@H](O)C[NH+]1CCOCC1)c1cc(F)ccc1[N+](=O)[O-] ZINC000252498012 396021522 /nfs/dbraw/zinc/02/15/22/396021522.db2.gz QTVNSLHEJXSJOD-GFCCVEGCSA-N 1 2 313.329 0.863 50 5 DCBALO Cc1nc(N2CCO[C@H](C[NH+]3CCOCC3)C2)ccc1[N+](=O)[O-] ZINC000952992462 685602960 /nfs/dbraw/zinc/60/29/60/685602960.db2.gz FGJGGBLWRMYAHL-CYBMUJFWSA-N 1 2 322.365 0.836 50 5 DCBALO C[C@H](CNC(=O)Cc1ccc([N+](=O)[O-])cc1)[NH+]1CCOCC1 ZINC000025147739 415158902 /nfs/dbraw/zinc/15/89/02/415158902.db2.gz JJHXCVBTIFVXLH-GFCCVEGCSA-N 1 2 307.350 0.974 50 5 DCBALO CN(C[C@H](O)C[NH+]1CCOCC1)c1ccnc(F)c1[N+](=O)[O-] ZINC000585118086 766285629 /nfs/dbraw/zinc/28/56/29/766285629.db2.gz AWGHOZXURRYGHY-JTQLQIEISA-N 1 2 314.317 0.258 50 5 DCBALO Cc1n[nH]c(C(=O)N2CCN(c3[nH+]ccn3C)CC2)c1[N+](=O)[O-] ZINC000096436946 395753183 /nfs/dbraw/zinc/75/31/83/395753183.db2.gz KWSFRTQKLMIHKU-UHFFFAOYSA-N 1 2 319.325 0.322 50 5 DCBALO Cc1c([N+](=O)[O-])c(C(=O)N[C@H](C)C[NH+]2CCOCC2)nn1C ZINC000022239120 182315250 /nfs/dbraw/zinc/31/52/50/182315250.db2.gz KHRPAIYJKFJWDT-SECBINFHSA-N 1 2 311.342 0.087 50 5 DCBALO CC(C)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000025371529 395693516 /nfs/dbraw/zinc/69/35/16/395693516.db2.gz IMEJRISPPFFGHI-UHFFFAOYSA-N 1 2 307.354 0.636 50 5 DCBALO O=C(NCC1([NH+]2CCOCC2)CCCCC1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000044966763 415238509 /nfs/dbraw/zinc/23/85/09/415238509.db2.gz UAJIZCVAGXJPMM-CHWSQXEVSA-N 1 2 311.382 0.803 50 5 DCBALO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069390463 396077259 /nfs/dbraw/zinc/07/72/59/396077259.db2.gz ZEHZBPUOPAIZDV-SECBINFHSA-N 1 2 324.337 0.879 50 5 DCBALO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069390463 396077263 /nfs/dbraw/zinc/07/72/63/396077263.db2.gz ZEHZBPUOPAIZDV-SECBINFHSA-N 1 2 324.337 0.879 50 5 DCBALO C[NH+]1CCN(c2sc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000004363508 282971800 /nfs/dbraw/zinc/97/18/00/282971800.db2.gz NUDSKJHOEIWFFQ-UHFFFAOYSA-N 1 2 306.369 0.056 50 5 DCBALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000022195968 395691772 /nfs/dbraw/zinc/69/17/72/395691772.db2.gz VXCIYOYLOVVBCK-NSHDSACASA-N 1 2 319.365 0.779 50 5 DCBALO