smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000005113200 190621372 /nfs/dbraw/zinc/62/13/72/190621372.db2.gz BFSYFTQDGRDJNV-QCNRFFRDSA-N 1 0 308.331 -3.198 40 0 DAABRO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@H]1C(=O)N1CC(=O)NCC1=O ZINC000001643054 180882988 /nfs/dbraw/zinc/88/29/88/180882988.db2.gz CEIVBWRYMQRQJR-UWVGGRQHSA-N 1 0 308.338 -1.786 40 0 DAABRO Cn1[nH+]c(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 ZINC000005121103 181205624 /nfs/dbraw/zinc/20/56/24/181205624.db2.gz HOGVTUZUJGHKPL-BUGNERGVSA-N 1 0 320.309 -1.488 40 0 in-vitro DAABRO NC(=[NH2+])c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 ZINC000004963010 283262893 /nfs/dbraw/zinc/26/28/93/283262893.db2.gz CQVSGRBPWUXLOH-VBKWPLKRSA-N 1 0 309.282 -2.380 40 0 DAABRO O=C([C@H]1CCC[NH2+]1)N1CCC[C@@H]1C(=O)N1CC(=O)NCC1=O ZINC000001643057 296107342 /nfs/dbraw/zinc/10/73/42/296107342.db2.gz CEIVBWRYMQRQJR-NXEZZACHSA-N 1 0 308.338 -1.786 40 0 DAABRO CC(C)([NH3+])C(=O)N1CCOC[C@@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257318053 203043530 /nfs/dbraw/zinc/04/35/30/203043530.db2.gz VMGIWUOTVZDZLS-CQSZACIVSA-N 1 0 322.369 -1.089 40 0 DAABRO CC(=O)N1CCC(O)(C[N@@H+]2C[C@@H]3OCC(=O)N(C)[C@H]3C2)CC1 ZINC000585262799 372848134 /nfs/dbraw/zinc/84/81/34/372848134.db2.gz HCPLFDRSKGQRCW-STQMWFEESA-N 1 0 311.382 -1.099 40 0 DAABRO CN(CC(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O)C1CC[NH+](C)CC1 ZINC000585285986 372850218 /nfs/dbraw/zinc/85/02/18/372850218.db2.gz GTIMNVVKOJHSRO-NFAWXSAZSA-N 1 0 315.414 -1.409 40 0 DAABRO C[NH+](C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000585289777 372850393 /nfs/dbraw/zinc/85/03/93/372850393.db2.gz NNALPLFNHFSLJN-ICGUKPFSSA-N 1 0 324.425 -1.066 40 0 DAABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCO)C1 ZINC000585291618 372850938 /nfs/dbraw/zinc/85/09/38/372850938.db2.gz SNHUSIVSUOQVTG-OLZOCXBDSA-N 1 0 316.379 -1.635 40 0 DAABRO CC(=O)NC1CC[NH+](C[C@@]2(O)CCN(S(C)(=O)=O)C2)CC1 ZINC000257279402 373151308 /nfs/dbraw/zinc/15/13/08/373151308.db2.gz OGJZKRNFVYOFCE-ZDUSSCGKSA-N 1 0 319.427 -1.017 40 0 DAABRO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)ccc2=O)CC[N@H+](C)C1 ZINC000257268018 373151977 /nfs/dbraw/zinc/15/19/77/373151977.db2.gz MJXCMOHWOORLKV-GFCCVEGCSA-N 1 0 321.381 -1.312 40 0 DAABRO C[C@]1(CO)CC2(CN1S(C)(=O)=O)CCN(C(=O)C[NH3+])CC2 ZINC000257300885 373152260 /nfs/dbraw/zinc/15/22/60/373152260.db2.gz RWAYYFONDLUEBT-GFCCVEGCSA-N 1 0 319.427 -1.030 40 0 DAABRO COCCn1c(N)c(C(=O)C2CC[NH2+]CC2)c(=O)n(C)c1=O ZINC000257206001 373152348 /nfs/dbraw/zinc/15/23/48/373152348.db2.gz BBLIPSOOUWWQKU-UHFFFAOYSA-N 1 0 310.354 -1.042 40 0 DAABRO CNC(=O)[C@H]1CN(C(=O)Cn2cccnc2=O)CC[N@H+](C)C1 ZINC000257232345 373152387 /nfs/dbraw/zinc/15/23/87/373152387.db2.gz GKMSLENSKISTPE-LLVKDONJSA-N 1 0 307.354 -1.621 40 0 DAABRO [NH3+]CCCC(=O)N1C[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)C1 ZINC000257246438 373152801 /nfs/dbraw/zinc/15/28/01/373152801.db2.gz IUDCBIVZPWKLKN-RKDXNWHRSA-N 1 0 300.290 -1.429 40 0 DAABRO O=C(Cn1cc(CO)nn1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257240826 373153184 /nfs/dbraw/zinc/15/31/84/373153184.db2.gz HVIKNIWHIPPRFU-CQSZACIVSA-N 1 0 309.370 -1.170 40 0 DAABRO COCC[N@@H+]1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1 ZINC000257319337 373156217 /nfs/dbraw/zinc/15/62/17/373156217.db2.gz VRYCHTYXYYHMSG-NSHDSACASA-N 1 0 307.416 -1.086 40 0 DAABRO Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]3O2)cn1 ZINC000225516686 373658138 /nfs/dbraw/zinc/65/81/38/373658138.db2.gz UTQVKWCZFDBTFN-LZFBMIIGSA-N 1 0 310.354 -1.329 40 0 biogenic,in-vitro DAABRO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCC(C)CC1 ZINC000020465981 182220829 /nfs/dbraw/zinc/22/08/29/182220829.db2.gz JLPGKELVSXNHHN-PAPYEOQZSA-N 1 0 316.398 -1.030 40 0 biogenic,in-vitro DAABRO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCCC1 ZINC000020465681 182220984 /nfs/dbraw/zinc/22/09/84/182220984.db2.gz ALAPMADOZNTMBW-UVLXDEKHSA-N 1 0 302.371 -1.276 40 0 biogenic,in-vitro DAABRO O=CN(CC[NH2+][C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000217392418 257132064 /nfs/dbraw/zinc/13/20/64/257132064.db2.gz BOYLWJGUBQJVOT-QWRGUYRKSA-N 1 0 324.424 -1.591 40 0 DAABRO O=CN(CC[NH2+][C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000217392344 257132402 /nfs/dbraw/zinc/13/24/02/257132402.db2.gz BOYLWJGUBQJVOT-MNOVXSKESA-N 1 0 324.424 -1.591 40 0 DAABRO O=CNCC[NH2+]CCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000217401110 257132465 /nfs/dbraw/zinc/13/24/65/257132465.db2.gz IMGYXHYHJCAIAZ-SECBINFHSA-N 1 0 313.401 -2.572 40 0 DAABRO COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O ZINC000514289081 257216022 /nfs/dbraw/zinc/21/60/22/257216022.db2.gz SNBJSZWTHJQWKS-NOOOWODRSA-N 1 0 308.400 -1.225 40 0 biogenic,in-vitro DAABRO CS(=O)(=O)NCC(=O)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257343438 286613082 /nfs/dbraw/zinc/61/30/82/286613082.db2.gz ZTBGJPQJXVAFBS-CKYFFXLPSA-N 1 0 305.400 -1.361 40 0 DAABRO NC(=O)CN1CCOC[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257332031 409397859 /nfs/dbraw/zinc/39/78/59/409397859.db2.gz XVLOVPOJKFSCII-LBPRGKRZSA-N 1 0 314.367 -1.579 40 0 DAABRO CN1CCO[C@@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1 ZINC000257246519 409398477 /nfs/dbraw/zinc/39/84/77/409398477.db2.gz IUMAAIAFNGVDRE-GFCCVEGCSA-N 1 0 305.400 -1.189 40 0 DAABRO Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)C3C[NH2+]C3)C1)O2 ZINC000257321428 295369758 /nfs/dbraw/zinc/36/97/58/295369758.db2.gz WBQQKZBYDJJEDB-CQSZACIVSA-N 1 0 320.353 -1.607 40 0 DAABRO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CC[NH+](C)CC3)C2)C1=O ZINC000225385700 282697396 /nfs/dbraw/zinc/69/73/96/282697396.db2.gz QZBWQKHJVVPUEE-OLZOCXBDSA-N 1 0 322.409 -1.431 40 0 biogenic,in-vitro DAABRO C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CC[NH3+])[C@@H](O)[C@H](O)C1)C(N)=O ZINC000003838825 181047798 /nfs/dbraw/zinc/04/77/98/181047798.db2.gz NHWWEVYLNMGSQY-PNHWDRBUSA-N 1 0 314.342 -3.138 40 0 biogenic,in-vitro DAABRO NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)CC[NH3+])[C@@H](O)[C@H](O)C1 ZINC000003839693 181047811 /nfs/dbraw/zinc/04/78/11/181047811.db2.gz NWIOBXIADAXKFL-KBVBSXBZSA-N 1 0 314.342 -3.137 40 0 biogenic,in-vitro DAABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)CCCN2C(=O)CNC2=O)C1 ZINC000257261438 202992995 /nfs/dbraw/zinc/99/29/95/202992995.db2.gz LHHKXYLDBJKIKW-AWEZNQCLSA-N 1 0 312.370 -1.157 40 0 DAABRO CS(=O)(=O)N1CC(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)C1 ZINC000257262599 202993459 /nfs/dbraw/zinc/99/34/59/202993459.db2.gz LMAQJCRTLXWRLN-VXGBXAGGSA-N 1 0 317.411 -1.455 40 0 DAABRO Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)C[NH3+])[C@@H](O)[C@@H]1O ZINC000257272319 203002901 /nfs/dbraw/zinc/00/29/01/203002901.db2.gz NBYPRIQZTAQSEL-JJHYMCDRSA-N 1 0 321.341 -2.091 40 0 DAABRO C[C@@]1(CO)CC2(CN1S(C)(=O)=O)CCN(C(=O)C[NH3+])CC2 ZINC000257300886 203025834 /nfs/dbraw/zinc/02/58/34/203025834.db2.gz RWAYYFONDLUEBT-LBPRGKRZSA-N 1 0 319.427 -1.030 40 0 DAABRO O=C(CN1C(=O)CNC1=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257303358 203027949 /nfs/dbraw/zinc/02/79/49/203027949.db2.gz SGWBPZDKLDESCU-CQSZACIVSA-N 1 0 310.354 -1.403 40 0 DAABRO C[N@H+](CCO)[C@@H]1[C@@H](O)[C@H](Oc2cccnc2)C[C@H]1NC(N)=O ZINC000257287168 203013920 /nfs/dbraw/zinc/01/39/20/203013920.db2.gz POULULNHRSPXNT-NDBYEHHHSA-N 1 0 310.354 -1.077 40 0 DAABRO [NH3+]CC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1 ZINC000257317063 203040864 /nfs/dbraw/zinc/04/08/64/203040864.db2.gz VIFATYVGOJNSRQ-GFCCVEGCSA-N 1 0 314.367 -1.579 40 0 DAABRO C[NH+](C)C[C@]1(O)CCCN(C(=O)CNS(C)(=O)=O)CC1 ZINC000257318692 203042120 /nfs/dbraw/zinc/04/21/20/203042120.db2.gz VOZWUPNEDGXEJF-LBPRGKRZSA-N 1 0 307.416 -1.159 40 0 DAABRO Cc1ccc(=O)n(CC(=O)N2[C@@H](CC(N)=O)CC[C@H]2C[NH3+])n1 ZINC000257321449 203044446 /nfs/dbraw/zinc/04/44/46/203044446.db2.gz WBSLOTIQYTXUEC-MNOVXSKESA-N 1 0 307.354 -1.255 40 0 DAABRO C[C@@]1(O)C[N@H+](CC(N)=O)CC[C@H]1n1cnc2c1ncnc2N ZINC000257341141 203062363 /nfs/dbraw/zinc/06/23/63/203062363.db2.gz ZIZNSMPJIHVLCG-AMIZOPFISA-N 1 0 305.342 -1.108 40 0 DAABRO O=C([C@H]1CCC[NH2+]1)N1CCC[C@H]1C(=O)N1CC(=O)NCC1=O ZINC000001643055 372761857 /nfs/dbraw/zinc/76/18/57/372761857.db2.gz CEIVBWRYMQRQJR-ZJUUUORDSA-N 1 0 308.338 -1.786 40 0 DAABRO Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=S)c21 ZINC000033753218 372792326 /nfs/dbraw/zinc/79/23/26/372792326.db2.gz RFHIWBUKNJIBSE-KQYNXXCUSA-O 1 0 314.347 -2.262 40 0 in-vitro DAABRO Cn1[nH+]c(N)c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c3ncnc1c23 ZINC000027646810 372787575 /nfs/dbraw/zinc/78/75/75/372787575.db2.gz HOGVTUZUJGHKPL-GURMABIDSA-N 1 0 320.309 -1.488 40 0 in-vitro DAABRO Cn1c2ncn([C@H]3C[NH2+]C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585262455 372847831 /nfs/dbraw/zinc/84/78/31/372847831.db2.gz QPDBCFSKHAWHQW-ITMYJUKJSA-N 1 0 323.353 -1.920 40 0 DAABRO CN(C)C(=O)CN1CCC([N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585292121 372849118 /nfs/dbraw/zinc/84/91/18/372849118.db2.gz YIWJKKDIEYURMZ-NFAWXSAZSA-N 1 0 315.414 -1.409 40 0 DAABRO [NH3+]C[C@@H]1O[C@H](C(=O)NCCc2ccccn2)[C@H](O)[C@H](O)[C@H]1O ZINC000585286711 372850275 /nfs/dbraw/zinc/85/02/75/372850275.db2.gz UIFTYFHQKYMAQQ-YYHQMBLXSA-N 1 0 311.338 -2.451 40 0 DAABRO CCc1cc(CNC(=O)[C@H]2O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]2O)on1 ZINC000585285424 372851057 /nfs/dbraw/zinc/85/10/57/372851057.db2.gz JQNLQZDRUDIYDG-HGCLJGPKSA-N 1 0 315.326 -2.338 40 0 DAABRO O=S(=O)(N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1)N1CCOCC1 ZINC000257236573 373150486 /nfs/dbraw/zinc/15/04/86/373150486.db2.gz HCUHCKAGEKBAPH-VXGBXAGGSA-N 1 0 305.400 -1.296 40 0 DAABRO O=C(Cn1cc(CO)nn1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257240825 373151473 /nfs/dbraw/zinc/15/14/73/373151473.db2.gz HVIKNIWHIPPRFU-AWEZNQCLSA-N 1 0 309.370 -1.170 40 0 DAABRO C[NH2+]CC(=O)N1CCOC[C@](O)(CNC(=O)c2ccccn2)C1 ZINC000257249491 373152086 /nfs/dbraw/zinc/15/20/86/373152086.db2.gz JIPVNWOGRLQHGH-HNNXBMFYSA-N 1 0 322.365 -1.379 40 0 DAABRO CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)CC[NH3+])C[C@@H]2O ZINC000257199809 373152446 /nfs/dbraw/zinc/15/24/46/373152446.db2.gz AAXFBMPJWACKGY-JQWIXIFHSA-N 1 0 305.400 -1.277 40 0 DAABRO [NH3+]CCC(=O)N1C[C@H](O)[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C1 ZINC000257226552 373152850 /nfs/dbraw/zinc/15/28/50/373152850.db2.gz FLCSXMDGUHJYIU-YUMQZZPRSA-N 1 0 302.718 -1.305 40 0 DAABRO CC(C)([NH3+])C(=O)N1CCOC[C@](O)(CNS(C)(=O)=O)C1 ZINC000257227299 373153133 /nfs/dbraw/zinc/15/31/33/373153133.db2.gz FOPAYLMFVKTLDK-NSHDSACASA-N 1 0 309.388 -2.137 40 0 DAABRO O=C(CCCN1C(=O)CNC1=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257241970 373153303 /nfs/dbraw/zinc/15/33/03/373153303.db2.gz IALRJSHJBFVDSB-VXGBXAGGSA-N 1 0 324.381 -1.014 40 0 DAABRO CS(=O)(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257273961 373153384 /nfs/dbraw/zinc/15/33/84/373153384.db2.gz NIXOCHWGUAHPAY-SNVBAGLBSA-N 1 0 305.400 -1.156 40 0 DAABRO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCOCC3)C2)C1=O ZINC000225381381 373649267 /nfs/dbraw/zinc/64/92/67/373649267.db2.gz WEXFPFMIWSMODR-NEPJUHHUSA-N 1 0 309.366 -1.346 40 0 biogenic,in-vitro DAABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCN(C)CC2)[C@@H]1O ZINC000096296137 373668679 /nfs/dbraw/zinc/66/86/79/373668679.db2.gz BAMIMZJJGNFRSB-BZPMIXESSA-N 1 0 301.387 -1.439 40 0 biogenic,in-vitro DAABRO OC[C@@H]1O[C@H](C[NH2+]C2CCOCC2)[C@H](N2CCOCC2)[C@@H]1O ZINC000020464882 182220686 /nfs/dbraw/zinc/22/06/86/182220686.db2.gz NHIPXQJAQZVADB-CBBWQLFWSA-N 1 0 316.398 -1.424 40 0 biogenic,in-vitro DAABRO C[N@@H+]1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@H](C(N)=O)C1 ZINC000257208065 409397451 /nfs/dbraw/zinc/39/74/51/409397451.db2.gz BKNXZEVAPBAGIB-NSHDSACASA-N 1 0 318.443 -1.241 40 0 DAABRO CNC(=O)[C@@H]1CN(S(=O)(=O)N2CCOCC2)CC[N@H+](C)C1 ZINC000257240264 277013862 /nfs/dbraw/zinc/01/38/62/277013862.db2.gz HSUBDPAWRXAXIR-NSHDSACASA-N 1 0 320.415 -1.827 40 0 DAABRO C[NH2+]CC(=O)N1CCOC[C@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257238316 277020466 /nfs/dbraw/zinc/02/04/66/277020466.db2.gz HKKXIJHEYNYBIX-ZDUSSCGKSA-N 1 0 308.342 -1.607 40 0 DAABRO Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)C3C[NH2+]C3)C1)O2 ZINC000257321427 295369984 /nfs/dbraw/zinc/36/99/84/295369984.db2.gz WBQQKZBYDJJEDB-AWEZNQCLSA-N 1 0 320.353 -1.607 40 0 DAABRO NNC(=[NH2+])c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000004823208 181157097 /nfs/dbraw/zinc/15/70/97/181157097.db2.gz WAMOLHIDNBDQSK-FMRNTLLBSA-N 1 0 323.313 -2.586 40 0 DAABRO [NH3+]CCC(=O)N1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1 ZINC000257313645 203038239 /nfs/dbraw/zinc/03/82/39/203038239.db2.gz UTMAOWWQXVWUQT-OAHLLOKOSA-N 1 0 322.365 -1.250 40 0 DAABRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)CNS(C)(=O)=O)CC1 ZINC000257318691 203042718 /nfs/dbraw/zinc/04/27/18/203042718.db2.gz VOZWUPNEDGXEJF-GFCCVEGCSA-N 1 0 307.416 -1.159 40 0 DAABRO [NH3+]C[C@H](CC[C@H]([NH3+])C(=O)[O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000004096824 372766923 /nfs/dbraw/zinc/76/69/23/372766923.db2.gz OWGKYELXGFKIHH-MHRCJKPHSA-N 1 0 324.330 -3.678 40 0 in-vitro DAABRO Cc1cc(CN(C)C(=O)[C@H]2O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]2O)no1 ZINC000585284878 372849955 /nfs/dbraw/zinc/84/99/55/372849955.db2.gz IYZPSMDFOLLITE-HGCLJGPKSA-N 1 0 315.326 -2.250 40 0 DAABRO [NH3+]C[C@@H]1O[C@H](C(=O)NCCc2cnccn2)[C@H](O)[C@H](O)[C@H]1O ZINC000585286144 372850963 /nfs/dbraw/zinc/85/09/63/372850963.db2.gz OBFBQKOGNPGHHC-HGCLJGPKSA-N 1 0 312.326 -3.056 40 0 DAABRO [NH3+][C@@H](CCCC[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000005113219 373071556 /nfs/dbraw/zinc/07/15/56/373071556.db2.gz JNFQXAUVKUQSKQ-FBDQPXRJSA-N 1 0 310.347 -3.406 40 0 DAABRO NC(=O)CC[N@@H+]1CCOC[C@](O)(CNC(=O)c2cnco2)C1 ZINC000257269657 373151403 /nfs/dbraw/zinc/15/14/03/373151403.db2.gz MQVFWNROWNHHSA-ZDUSSCGKSA-N 1 0 312.326 -1.657 40 0 DAABRO C[NH+](C)C[C@]1(O)CCN(C(=O)CCCN2C(=O)CNC2=O)C1 ZINC000257261439 373152164 /nfs/dbraw/zinc/15/21/64/373152164.db2.gz LHHKXYLDBJKIKW-CQSZACIVSA-N 1 0 312.370 -1.157 40 0 DAABRO CN1CC[NH+](C[C@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1 ZINC000257267290 373152607 /nfs/dbraw/zinc/15/26/07/373152607.db2.gz MGQAOUXAXMKNLM-CQSZACIVSA-N 1 0 323.401 -1.726 40 0 DAABRO CS(=O)(=O)N1CC[N@@H+](C2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257273960 373153257 /nfs/dbraw/zinc/15/32/57/373153257.db2.gz NIXOCHWGUAHPAY-JTQLQIEISA-N 1 0 305.400 -1.156 40 0 DAABRO Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O1 ZINC000225519679 373658520 /nfs/dbraw/zinc/65/85/20/373658520.db2.gz RRWMZCIDAQCAMD-FUZZQYOASA-N 1 0 310.354 -1.329 40 0 biogenic,in-vitro DAABRO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CC[NH+](C)C ZINC000020464917 182221051 /nfs/dbraw/zinc/22/10/51/182221051.db2.gz YRPCPEFRUOGLJY-UVLXDEKHSA-N 1 0 319.402 -2.268 40 0 biogenic,in-vitro DAABRO COCCNC(=O)N[C@H]1CO[C@@H](CN2CC[NH+](C)CC2)[C@@H]1O ZINC000514288627 257216476 /nfs/dbraw/zinc/21/64/76/257216476.db2.gz JHMSBRZRGKOPQC-RWMBFGLXSA-N 1 0 316.402 -1.692 40 0 biogenic,in-vitro DAABRO COCC(=O)N[C@H]1CO[C@@H](C[N@H+]2CCC[C@@H]2COC)[C@@H]1O ZINC000514288751 257216493 /nfs/dbraw/zinc/21/64/93/257216493.db2.gz BWRJJRTZAAROCF-OWTLIXCDSA-N 1 0 302.371 -1.012 40 0 biogenic,in-vitro DAABRO NC(=[NH2+])c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000004963039 409322466 /nfs/dbraw/zinc/32/24/66/409322466.db2.gz IKRPOTKBQWDNIA-FMRNTLLBSA-N 1 0 308.298 -2.091 40 0 DAABRO C[NH+](C)C[C@]1(O)CCN(C(=O)CN2CCN(CCO)CC2)C1 ZINC000257218665 409399941 /nfs/dbraw/zinc/39/99/41/409399941.db2.gz DEAHRZGEQNQVTN-OAHLLOKOSA-N 1 0 314.430 -1.879 40 0 DAABRO C[NH2+]CC(=O)N1CCOC[C@@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257238315 277020517 /nfs/dbraw/zinc/02/05/17/277020517.db2.gz HKKXIJHEYNYBIX-CYBMUJFWSA-N 1 0 308.342 -1.607 40 0 DAABRO O[C@@H]1[C@@H](n2cncn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1cncnc1 ZINC000952844787 781533960 /nfs/dbraw/zinc/53/39/60/781533960.db2.gz ZVTXHAUXGNWQDA-NJMOYASZSA-N 1 0 304.310 -1.116 40 0 biogenic,in-vitro DAABRO COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CC[NH2+]CC2)nn1 ZINC001549159156 930051629 /nfs/dbraw/zinc/05/16/29/930051629.db2.gz DQBQKWBAGVUYHO-BFHYXJOUSA-N 1 0 311.386 -1.106 40 0 DAABRO O=C([C@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)N1CC(=O)NCC1=O ZINC000001643056 296107478 /nfs/dbraw/zinc/10/74/78/296107478.db2.gz CEIVBWRYMQRQJR-VHSXEESVSA-N 1 0 308.338 -1.786 40 0 DAABRO CC1(C)NC(=O)N(CC(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)C1=O ZINC000257282296 203010732 /nfs/dbraw/zinc/01/07/32/203010732.db2.gz OTEGCXKVEWVTOV-GHMZBOCLSA-N 1 0 324.381 -1.016 40 0 DAABRO [NH3+]CC(=O)N1CCOC[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257317064 203040998 /nfs/dbraw/zinc/04/09/98/203040998.db2.gz VIFATYVGOJNSRQ-LBPRGKRZSA-N 1 0 314.367 -1.579 40 0 DAABRO CN1C(NCCN2CCOCC2)=[NH+][C@@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000000195433 372758859 /nfs/dbraw/zinc/75/88/59/372758859.db2.gz JQHQRRPEANZWAX-MNOVXSKESA-N 1 0 324.385 -1.572 40 0 DAABRO Cn1[nH+]c(N)c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c3ncnc1c23 ZINC000013783254 372802202 /nfs/dbraw/zinc/80/22/02/372802202.db2.gz HOGVTUZUJGHKPL-CEHQXXPXSA-N 1 0 320.309 -1.488 40 0 in-vitro DAABRO [NH3+]C[C@@H](CC[C@H]([NH3+])C(=O)[O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000045789106 372804435 /nfs/dbraw/zinc/80/44/35/372804435.db2.gz OWGKYELXGFKIHH-IOBOJMKYSA-N 1 0 324.330 -3.678 40 0 in-vitro DAABRO Cc1ccn(CCNC(=O)[C@H]2O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]2O)n1 ZINC000585284785 372850612 /nfs/dbraw/zinc/85/06/12/372850612.db2.gz HSPNYRFERARGTF-HGCLJGPKSA-N 1 0 314.342 -2.883 40 0 DAABRO CNC(=O)CN1CCC([N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585291510 372850949 /nfs/dbraw/zinc/85/09/49/372850949.db2.gz PPMRUEKMSXWVHZ-BZPMIXESSA-N 1 0 301.387 -1.751 40 0 DAABRO CN(CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O)C1CC[NH+](C)CC1 ZINC000585286514 372851109 /nfs/dbraw/zinc/85/11/09/372851109.db2.gz ZGMNZQJXQAEGKB-BZPMIXESSA-N 1 0 301.387 -1.751 40 0 DAABRO CCOC(=O)NC(=O)c1cn(CC[NH2+]CCO)c(=O)[nH]c1=O ZINC000001617938 372902760 /nfs/dbraw/zinc/90/27/60/372902760.db2.gz BOFZDORIISKVEE-UHFFFAOYSA-N 1 0 314.298 -1.995 40 0 DAABRO C[NH2+]CC(=O)N1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1 ZINC000257249492 373150531 /nfs/dbraw/zinc/15/05/31/373150531.db2.gz JIPVNWOGRLQHGH-OAHLLOKOSA-N 1 0 322.365 -1.379 40 0 DAABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)CN2CCN(CCO)CC2)C1 ZINC000257218664 373151572 /nfs/dbraw/zinc/15/15/72/373151572.db2.gz DEAHRZGEQNQVTN-HNNXBMFYSA-N 1 0 314.430 -1.879 40 0 DAABRO Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCC[NH3+])C[C@H]1O ZINC000257251800 373152307 /nfs/dbraw/zinc/15/23/07/373152307.db2.gz JSHOWRFIJLBJMO-RKDXNWHRSA-N 1 0 305.342 -1.108 40 0 DAABRO COCC[N@@H+]1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1 ZINC000257319336 373155320 /nfs/dbraw/zinc/15/53/20/373155320.db2.gz VRYCHTYXYYHMSG-LLVKDONJSA-N 1 0 307.416 -1.086 40 0 DAABRO CN1CCC([NH2+][C@@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2O)CC1 ZINC000077265409 373310302 /nfs/dbraw/zinc/31/03/02/373310302.db2.gz LLCNGROOFCEEOZ-UTUOFQBUSA-N 1 0 307.416 -1.652 40 0 biogenic,in-vitro DAABRO O=CNCC[NH2+]CCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000217401172 257132118 /nfs/dbraw/zinc/13/21/18/257132118.db2.gz IMGYXHYHJCAIAZ-VIFPVBQESA-N 1 0 313.401 -2.572 40 0 DAABRO CC(=O)NCC(=O)N1CC[C@H](O)[C@@H]([NH+]2CCN(C)CC2)CC1 ZINC000257241546 409397521 /nfs/dbraw/zinc/39/75/21/409397521.db2.gz HYKPLJZBBPMXPB-KBPBESRZSA-N 1 0 312.414 -1.278 40 0 DAABRO CNC(=O)CN1C[C@@H](O)[C@](O)(CNC(=O)c2ccccn2)C1 ZINC000257272103 409398012 /nfs/dbraw/zinc/39/80/12/409398012.db2.gz NBBRRFKUXNYGKL-RISCZKNCSA-N 1 0 308.338 -2.035 40 0 DAABRO CC(=O)NC1CC[NH+](C[C@]2(O)CCN(S(C)(=O)=O)C2)CC1 ZINC000257279401 278090107 /nfs/dbraw/zinc/09/01/07/278090107.db2.gz OGJZKRNFVYOFCE-CYBMUJFWSA-N 1 0 319.427 -1.017 40 0 DAABRO CN1CCC([NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)CC1 ZINC000952844774 781533249 /nfs/dbraw/zinc/53/32/49/781533249.db2.gz YSLFPKQSVHVMET-XGFWRYKXSA-N 1 0 309.370 -1.012 40 0 biogenic,in-vitro DAABRO Cn1cc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)cn1 ZINC001534640222 929967867 /nfs/dbraw/zinc/96/78/67/929967867.db2.gz VROJZDFMSSGHQO-NJMOYASZSA-N 1 0 306.326 -1.173 40 0 DAABRO C[NH2+]CC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838829 181047823 /nfs/dbraw/zinc/04/78/23/181047823.db2.gz NGKAWGKYMHIQNO-SOCHQFKDSA-N 1 0 300.315 -3.656 40 0 biogenic,in-vitro DAABRO C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@H]1CO ZINC000004963402 181180292 /nfs/dbraw/zinc/18/02/92/181180292.db2.gz DVXGTBWBYFEERZ-YEGAWUFVSA-N 1 0 308.342 -1.269 40 0 DAABRO [NH3+]CCC(=O)N1CCOC[C@](O)(CNC(=O)c2cnccn2)C1 ZINC000257236807 283428544 /nfs/dbraw/zinc/42/85/44/283428544.db2.gz HDVZRUXHMXCPCM-AWEZNQCLSA-N 1 0 323.353 -1.855 40 0 DAABRO CN1C(NCCN2CCOCC2)=[NH+][C@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000006792375 181389733 /nfs/dbraw/zinc/38/97/33/181389733.db2.gz JQHQRRPEANZWAX-GHMZBOCLSA-N 1 0 324.385 -1.572 40 0 DAABRO CS(=O)(=O)NCC(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257223324 202956594 /nfs/dbraw/zinc/95/65/94/202956594.db2.gz DWVXVYVHAAEAOP-GFCCVEGCSA-N 1 0 305.400 -1.405 40 0 DAABRO O=C(CN1C(=O)CNC1=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257303357 203028249 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-1.526 40 0 DAABRO COCC(=O)NC[C@]1(O)C[N@H+](CC2(O)CCCCC2)C[C@H]1O ZINC000257333538 373154923 /nfs/dbraw/zinc/15/49/23/373154923.db2.gz YBYSVJGPPXICFT-DOMZBBRYSA-N 1 0 316.398 -1.148 40 0 DAABRO COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH+](C)C)[C@@H](O)[C@H]2O1 ZINC000225515772 373658276 /nfs/dbraw/zinc/65/82/76/373658276.db2.gz KXBDRCQNRNSOKH-LZFBMIIGSA-N 1 0 302.371 -1.014 40 0 biogenic,in-vitro DAABRO CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3[NH2+]CC[C@H]3N2C)CC1 ZINC000022923469 182341259 /nfs/dbraw/zinc/34/12/59/182341259.db2.gz JWDYKPBWJPARCD-GUTXKFCHSA-N 1 0 323.441 -1.299 40 0 biogenic,in-vitro DAABRO NC(=O)CN1CCOC[C@@](O)(CNC(=O)c2cscn2)C1 ZINC000257332030 409399291 /nfs/dbraw/zinc/39/92/91/409399291.db2.gz XVLOVPOJKFSCII-GFCCVEGCSA-N 1 0 314.367 -1.579 40 0 DAABRO Cn1[nH+]c(N)c2cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c3ncnc1c23 ZINC000105259533 409811325 /nfs/dbraw/zinc/81/13/25/409811325.db2.gz HOGVTUZUJGHKPL-OIHOSGODSA-N 1 0 320.309 -1.488 40 0 DAABRO C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO ZINC000004963404 277301328 /nfs/dbraw/zinc/30/13/28/277301328.db2.gz DVXGTBWBYFEERZ-PPJAJKPTSA-N 1 0 308.342 -1.269 40 0 DAABRO NC1=[NH+][C@H]2O[C@H]3[C@@]4(N1)[C@@H]2[C@H]1O[C@]3(O)O[C@@H]([C@H]4O)[C@]1(O)CO ZINC000034203327 303232496 /nfs/dbraw/zinc/23/24/96/303232496.db2.gz STNXQECXKDMLJK-PZKHIREQSA-N 1 0 301.255 -4.265 40 0 in-vitro DAABRO CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cccnc2)[C@@H]1O ZINC000077264559 664037694 /nfs/dbraw/zinc/03/76/94/664037694.db2.gz IBRHGEUNICARAN-UTUOFQBUSA-N 1 0 301.368 -1.151 40 0 biogenic,in-vitro DAABRO [NH3+][C@@H](CC[C@@H](O)C[NH2+]C[C@@H](O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005113885 190621437 /nfs/dbraw/zinc/62/14/37/190621437.db2.gz COYAOJMPFAKKAM-JXUBOQSCSA-N 1 0 307.347 -2.318 40 0 in-vitro DAABRO Cn1[nH+]c(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23 ZINC000007992842 190629544 /nfs/dbraw/zinc/62/95/44/190629544.db2.gz HOGVTUZUJGHKPL-LJUQJJLCSA-N 1 0 320.309 -1.488 40 0 in-vitro DAABRO C[NH2+]CC(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838821 181047807 /nfs/dbraw/zinc/04/78/07/181047807.db2.gz SEQLGRLBFIUWSM-PNHWDRBUSA-N 1 0 314.342 -3.268 40 0 biogenic,in-vitro DAABRO C[NH2+]CC(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838841 181047979 /nfs/dbraw/zinc/04/79/79/181047979.db2.gz QCJSWADIIQBATH-KBVBSXBZSA-N 1 0 314.342 -3.266 40 0 biogenic,in-vitro DAABRO NNC(=[NH2+])c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000004823209 181157112 /nfs/dbraw/zinc/15/71/12/181157112.db2.gz WAMOLHIDNBDQSK-VBKWPLKRSA-N 1 0 323.313 -2.586 40 0 DAABRO NC(=[NH2+])c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 ZINC000004963007 181179942 /nfs/dbraw/zinc/17/99/42/181179942.db2.gz CQVSGRBPWUXLOH-FMRNTLLBSA-N 1 0 309.282 -2.380 40 0 DAABRO C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@H]1CO ZINC000004963400 181180344 /nfs/dbraw/zinc/18/03/44/181180344.db2.gz DVXGTBWBYFEERZ-DUCCMJIMSA-N 1 0 308.342 -1.269 40 0 DAABRO Nc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CC[NH3+])[C@@H]1O ZINC000257264217 202994682 /nfs/dbraw/zinc/99/46/82/202994682.db2.gz LTJSOZQLZGOKHL-LAEOZQHASA-N 1 0 305.342 -1.062 40 0 DAABRO COCC(=O)NC[C@]1(O)C[N@H+](CC2(O)CCOCC2)C[C@H]1O ZINC000257305983 203030734 /nfs/dbraw/zinc/03/07/34/203030734.db2.gz SSIVEIMUGYXETA-RISCZKNCSA-N 1 0 318.370 -2.302 40 0 DAABRO CC(C)([NH3+])C(=O)N1CCOC[C@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257318052 203042167 /nfs/dbraw/zinc/04/21/67/203042167.db2.gz VMGIWUOTVZDZLS-AWEZNQCLSA-N 1 0 322.369 -1.089 40 0 DAABRO CN1CC[NH+](C[C@@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1 ZINC000257267289 373150758 /nfs/dbraw/zinc/15/07/58/373150758.db2.gz MGQAOUXAXMKNLM-AWEZNQCLSA-N 1 0 323.401 -1.726 40 0 DAABRO CNC(=O)[C@@H]1CN(C(=O)Cn2cccnc2=O)CC[N@H+](C)C1 ZINC000257232346 373151725 /nfs/dbraw/zinc/15/17/25/373151725.db2.gz GKMSLENSKISTPE-NSHDSACASA-N 1 0 307.354 -1.621 40 0 DAABRO C[NH+](C)[C@@H]1CN(C(=O)CN2CCN(CCO)CC2)C[C@H]1O ZINC000257233104 373151934 /nfs/dbraw/zinc/15/19/34/373151934.db2.gz GNVJQIUDGFCBBX-CHWSQXEVSA-N 1 0 300.403 -2.270 40 0 DAABRO [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1 ZINC000020465062 373664817 /nfs/dbraw/zinc/66/48/17/373664817.db2.gz GPYDAVXGZWVYBN-MROQNXINSA-N 1 0 309.370 -1.954 40 0 biogenic,in-vitro DAABRO O=CN(CC[NH2+][C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000217392190 257132498 /nfs/dbraw/zinc/13/24/98/257132498.db2.gz BOYLWJGUBQJVOT-GHMZBOCLSA-N 1 0 324.424 -1.591 40 0 DAABRO C[N@@H+]1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@H](C(N)=O)C1 ZINC000257208064 409398426 /nfs/dbraw/zinc/39/84/26/409398426.db2.gz BKNXZEVAPBAGIB-LLVKDONJSA-N 1 0 318.443 -1.241 40 0 DAABRO CC(C)([NH3+])C(=O)N1CCOC[C@@](O)(CNS(C)(=O)=O)C1 ZINC000257227298 409398987 /nfs/dbraw/zinc/39/89/87/409398987.db2.gz FOPAYLMFVKTLDK-LLVKDONJSA-N 1 0 309.388 -2.137 40 0 DAABRO C[NH2+][C@H]1CC[C@@](O)(Cn2cnc3c2nc(N)nc3N)[C@H](O)C1 ZINC000585262168 409807572 /nfs/dbraw/zinc/80/75/72/409807572.db2.gz VHLLBIRVKIMTDX-HHURGBBESA-N 1 0 307.358 -1.145 40 0 DAABRO C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO ZINC000004963407 277296384 /nfs/dbraw/zinc/29/63/84/277296384.db2.gz DVXGTBWBYFEERZ-HUZBHQLSSA-N 1 0 308.342 -1.269 40 0 DAABRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000002561050 303219869 /nfs/dbraw/zinc/21/98/69/303219869.db2.gz NIKBMHGRNAPJFW-IUCAKERBSA-N 1 0 311.346 -1.888 40 0 endogenous,in-man DAABRO C[NH+](C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1 ZINC001549161558 930050057 /nfs/dbraw/zinc/05/00/57/930050057.db2.gz MBUPJMDTFULXOP-BFHYXJOUSA-N 1 0 311.386 -1.200 40 0 DAABRO C[NH+](C)CCOC(=O)CN(S(C)(=O)=O)S(C)(=O)=O ZINC000005535372 181254543 /nfs/dbraw/zinc/25/45/43/181254543.db2.gz VQXJVOOCCWGBHU-UHFFFAOYSA-N 1 0 302.374 -1.688 40 0 DAABRO CN1C(NCCN2CCOCC2)=[NH+][C@H]2[C@H]1C(=O)N(C)C(=O)N2C ZINC000006792367 181389796 /nfs/dbraw/zinc/38/97/96/181389796.db2.gz JQHQRRPEANZWAX-WDEREUQCSA-N 1 0 324.385 -1.572 40 0 DAABRO CN1C(NCCN2CCOCC2)=[NH+][C@@H]2[C@H]1C(=O)N(C)C(=O)N2C ZINC000006792391 181389925 /nfs/dbraw/zinc/38/99/25/181389925.db2.gz JQHQRRPEANZWAX-QWRGUYRKSA-N 1 0 324.385 -1.572 40 0 DAABRO CO[C@H]1[C@H](OCC[NH3+])O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O ZINC000249695601 202812711 /nfs/dbraw/zinc/81/27/11/202812711.db2.gz RGUBEKWKCQRYRN-KABOQKQYSA-N 1 0 320.386 -1.272 40 0 DAABRO Nc1nc2c(ncn2[C@H]2CN(C(=O)CC[NH3+])C[C@@H]2O)c(N)n1 ZINC000257199690 202936007 /nfs/dbraw/zinc/93/60/07/202936007.db2.gz AANBLFXQXKRTOF-BQBZGAKWSA-N 1 0 306.330 -1.916 40 0 DAABRO C[C@@]1(O)CN(C(=O)C[NH3+])CC[C@H]1n1cnc2c1ncnc2N ZINC000257290503 203014981 /nfs/dbraw/zinc/01/49/81/203014981.db2.gz QDEZVUGCJBLZEB-AMIZOPFISA-N 1 0 305.342 -1.108 40 0 DAABRO [NH3+][C@@H](CC[C@@H](O)C[NH2+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005113891 372766039 /nfs/dbraw/zinc/76/60/39/372766039.db2.gz COYAOJMPFAKKAM-IMSYWVGJSA-N 1 0 307.347 -2.318 40 0 in-vitro DAABRO Cn1cnc(C(=O)N2C[C@H]3CN(CC[NH+](C)C)C(=O)[C@H]3C2)n1 ZINC000585107293 372834217 /nfs/dbraw/zinc/83/42/17/372834217.db2.gz JRFLIUXEFFIOGP-MNOVXSKESA-N 1 0 306.370 -1.093 40 0 DAABRO Cn1c2ncn([C@@H]3C[NH2+]C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585262454 372846556 /nfs/dbraw/zinc/84/65/56/372846556.db2.gz QPDBCFSKHAWHQW-ATEUNZGCSA-N 1 0 323.353 -1.920 40 0 DAABRO Cn1c2ncn([C@@H]3C[C@@H](O)C[NH2+]C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585262457 372848276 /nfs/dbraw/zinc/84/82/76/372848276.db2.gz QYUPGJREHOYWCS-RFXMVYNHSA-N 1 0 323.353 -1.920 40 0 DAABRO [NH3+]C[C@@H]1O[C@H](C(=O)NCCc2ccncc2)[C@H](O)[C@H](O)[C@H]1O ZINC000585285495 372850301 /nfs/dbraw/zinc/85/03/01/372850301.db2.gz KGGNHBOZPPMWKD-YYHQMBLXSA-N 1 0 311.338 -2.451 40 0 DAABRO CN(CN(CN(C[n+]1ccccc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000104167499 372853019 /nfs/dbraw/zinc/85/30/19/372853019.db2.gz WFIHQXRLQSRLCQ-UHFFFAOYSA-N 1 0 316.254 -1.043 40 0 DAABRO CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] ZINC000034028377 372891750 /nfs/dbraw/zinc/89/17/50/372891750.db2.gz AKGVXOABZAMHMR-PREPNJAASA-N 1 0 324.374 -2.752 40 0 DAABRO CN(C)S(=O)(=O)N(C)CC(=O)NCCN1CCOCC1 ZINC000225963598 373090372 /nfs/dbraw/zinc/09/03/72/373090372.db2.gz QQNKGCRDIWHTIN-UHFFFAOYSA-N 1 0 308.404 -1.827 40 0 DAABRO CNC(=O)[C@H]1CN(C(=O)CNS(C)(=O)=O)CC[N@H+](C)C1 ZINC000257257851 373151619 /nfs/dbraw/zinc/15/16/19/373151619.db2.gz KRIWUBMBNPHCCU-SECBINFHSA-N 1 0 306.388 -2.328 40 0 DAABRO CNC(=O)[C@H]1CN(S(=O)(=O)N2CCOCC2)CC[N@H+](C)C1 ZINC000257240263 373151771 /nfs/dbraw/zinc/15/17/71/373151771.db2.gz HSUBDPAWRXAXIR-LLVKDONJSA-N 1 0 320.415 -1.827 40 0 DAABRO C[NH2+][C@@H]1C[C@@H](O)[C@](O)(CN2CCN(C(C)=O)CC2)[C@@H](O)C1 ZINC000257209050 373152061 /nfs/dbraw/zinc/15/20/61/373152061.db2.gz BOTKLPSBBJRDJF-ZSZSROOQSA-N 1 0 301.387 -2.015 40 0 DAABRO C[NH2+]CC(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257250136 373152213 /nfs/dbraw/zinc/15/22/13/373152213.db2.gz JLDSBGVNFZQEQY-JQWIXIFHSA-N 1 0 305.400 -1.407 40 0 DAABRO [NH3+]CCC(=O)N1CCOC[C@](O)(CNC(=O)c2ccccn2)C1 ZINC000257313644 373154805 /nfs/dbraw/zinc/15/48/05/373154805.db2.gz UTMAOWWQXVWUQT-HNNXBMFYSA-N 1 0 322.365 -1.250 40 0 DAABRO CN1[C@@H]2CC[NH2+][C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000035442497 373298937 /nfs/dbraw/zinc/29/89/37/373298937.db2.gz WGCPPYSDOKTWHG-SCRDCRAPSA-N 1 0 310.398 -1.214 40 0 biogenic,in-vitro DAABRO [NH3+]CCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1 ZINC000257236808 373656876 /nfs/dbraw/zinc/65/68/76/373656876.db2.gz HDVZRUXHMXCPCM-CQSZACIVSA-N 1 0 323.353 -1.855 40 0 DAABRO [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1 ZINC000020465592 373664631 /nfs/dbraw/zinc/66/46/31/373664631.db2.gz AXEGARMICGZYMW-PAPYEOQZSA-N 1 0 308.382 -1.349 40 0 biogenic,in-vitro DAABRO O=CN(CC[NH2+][C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000217392269 257132334 /nfs/dbraw/zinc/13/23/34/257132334.db2.gz BOYLWJGUBQJVOT-WDEREUQCSA-N 1 0 324.424 -1.591 40 0 DAABRO NC(=[NH2+])c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000004963041 409322587 /nfs/dbraw/zinc/32/25/87/409322587.db2.gz IKRPOTKBQWDNIA-VBKWPLKRSA-N 1 0 308.298 -2.091 40 0 DAABRO CS(=O)(=O)N1CCN(Cc2cnccn2)C[C@@H](C(N)=O)C1 ZINC000257219641 409397356 /nfs/dbraw/zinc/39/73/56/409397356.db2.gz DHNGHBKEDNIPPS-SNVBAGLBSA-N 1 0 313.383 -1.345 40 0 DAABRO C[NH2+]CC(=O)N1CCOC[C@](O)(CNC(=O)c2cnccn2)C1 ZINC000257284181 409398674 /nfs/dbraw/zinc/39/86/74/409398674.db2.gz PBOKFJHNNZEJPH-AWEZNQCLSA-N 1 0 323.353 -1.984 40 0 DAABRO COC(=O)Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000006565521 331496925 /nfs/dbraw/zinc/49/69/25/331496925.db2.gz UVWWJOPUKMHWFD-UHFFFAOYSA-N 1 0 322.325 -1.994 40 0 DAABRO C[NH2+]CC(=O)N1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1 ZINC000257284182 203012208 /nfs/dbraw/zinc/01/22/08/203012208.db2.gz PBOKFJHNNZEJPH-CQSZACIVSA-N 1 0 323.353 -1.984 40 0 DAABRO Cn1ccnc1CNC(=O)[C@H]1O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]1O ZINC000585283760 372845863 /nfs/dbraw/zinc/84/58/63/372845863.db2.gz CIXDMXCBWNKWEI-BEWSIZLOSA-N 1 0 300.315 -3.155 40 0 DAABRO NC(=O)CC[N@@H+]1CCOC[C@@](O)(CNC(=O)c2cnco2)C1 ZINC000257269656 373151998 /nfs/dbraw/zinc/15/19/98/373151998.db2.gz MQVFWNROWNHHSA-CYBMUJFWSA-N 1 0 312.326 -1.657 40 0 DAABRO CS(=O)(=O)NCC(=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257223325 373152096 /nfs/dbraw/zinc/15/20/96/373152096.db2.gz DWVXVYVHAAEAOP-LBPRGKRZSA-N 1 0 305.400 -1.405 40 0 DAABRO CNC(=O)[C@@H]1CN(C(=O)CNS(C)(=O)=O)CC[N@H+](C)C1 ZINC000257257852 373152934 /nfs/dbraw/zinc/15/29/34/373152934.db2.gz KRIWUBMBNPHCCU-VIFPVBQESA-N 1 0 306.388 -2.328 40 0 DAABRO CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccncc2)[C@@H]1O ZINC000077265414 373308361 /nfs/dbraw/zinc/30/83/61/373308361.db2.gz CSFOGLYALYASDT-UTUOFQBUSA-N 1 0 301.368 -1.151 40 0 biogenic,in-vitro DAABRO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNC(C)=O)O[C@@H](CO)[C@H]1O ZINC000020465261 182221148 /nfs/dbraw/zinc/22/11/48/182221148.db2.gz KDKCGDIHDDIDGK-PEBLQZBPSA-N 1 0 302.371 -1.278 40 0 biogenic,in-vitro DAABRO CC(=O)N1CCC([N@H+]2C[C@@H]3[C@H](C2)OCC(=O)N3CC(N)=O)CC1 ZINC000067897707 409680783 /nfs/dbraw/zinc/68/07/83/409680783.db2.gz WHFHEGLPXQVTSG-OLZOCXBDSA-N 1 0 324.381 -1.606 40 0 biogenic,in-vitro DAABRO CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(C)CC[NH+](C)C)[C@H]1O ZINC000022922224 279489199 /nfs/dbraw/zinc/48/91/99/279489199.db2.gz IECJFOYJAGQCPD-NJMOYASZSA-N 1 0 316.402 -1.348 40 0 biogenic,in-vitro DAABRO