smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1NC(=S)NC(=O)C1[C@@H](c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O 2239905 YXLYHBZVCNHUAC-ZCFIWIBFSA-N 377.407 -0.188 0 40 GBAB CN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 12586328 WRWHFMRGQNADCN-UHFFFAOYSA-N 385.380 -0.360 0 40 GBAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C 3281076 ZNUGKFDEZLVDFZ-UHFFFAOYSA-N 376.369 -0.147 0 40 GBAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCCNS(C)(=O)=O)C2=O 29678237 VXUKRSAQFXWSIO-MEDUHNTESA-N 388.490 -0.211 0 40 GBAB CCCn1c(N)c(N(CCOC)C(=O)CN2CCSC2=O)c(=O)[nH]c1=O 39995482 GBIXJJKTNTYATI-UHFFFAOYSA-N 385.446 -0.323 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CCCC(=O)O)[C@@H](O)[C@H]1O 257268852 MNMSUYRGVQYTAF-VQSQSKOLSA-N 378.389 -0.726 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCO[C@@H]2[C@H](CNC(=O)c3cnccn3)CC[C@@H]21 2055729625 AOODUGXOWFMGQJ-DUVNUKRYSA-N 396.469 -0.353 0 40 GBAB O=S1(=O)CC[C@H](NCCN2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)C1 40177476 FWUFADWZRXOKRB-GJZGRUSLSA-N 379.548 -0.996 0 40 GBAB O=C(NCCc1nnc2n1CCC2)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 58405579 WAGKLNYSCBSVRA-UHFFFAOYSA-N 394.457 -0.454 0 40 GBAB O=C(COc1ccc2c(c1)OCO2)NCCn1nc(-n2cncn2)ccc1=O 96025179 JNPGGWTXNHPHQR-UHFFFAOYSA-N 384.352 -0.252 0 40 GBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)c1cnc(C)cn1)C2 96050439 IUFDQWIEJAUGOE-LJQANCHMSA-N 397.439 -0.001 0 40 GBAB O=C(NC[C@@]1(O)COCCN(C(=O)c2n[nH]c3c2CCCC3)C1)c1cc[nH]n1 257318425 VNVYDKABAGLSSI-SFHVURJKSA-N 388.428 -0.355 0 40 GBAB Cn1cc(S(=O)(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)cc1C(N)=O 40072759 UJCVBYXTTQJLPZ-UHFFFAOYSA-N 391.409 -0.023 0 40 GBAB CCOC(=O)Cc1csc(NC(=O)C[C@H](NCCOCCO)C(=O)O)n1 65090375 HNAVEGQQQHTTHF-NSHDSACASA-N 389.430 -0.371 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCOCCO)n2CC(=O)c1ccccc1 96306416 VYQNMFHLHYRQJB-UHFFFAOYSA-N 387.396 -0.273 0 40 GBAB Cc1nc(S(=O)(=O)N2CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)cn1C 253471305 BTQWKHLCOLLISX-UHFFFAOYSA-N 380.430 -0.651 0 40 GBAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)cc1 257202018 AKDMDLVNNIBVOB-MRXNPFEDSA-N 396.513 -0.242 0 40 GBAB O=C(O)CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3888114 SVGOVWRQLRIXBV-UHFFFAOYSA-N 392.455 -0.149 0 40 GBAB C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 7425848 ZJEVMAPFZAHTRK-RYUDHWBXSA-N 389.412 -0.344 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)cc1 575420773 DWXKZTHRAKOAJN-CQSZACIVSA-N 389.499 -0.541 0 40 GBAB CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(OC)ccc1OC 575421701 LIHKDMUHIQXFAB-VXGBXAGGSA-N 379.456 -0.128 0 40 GBAB O=C(O)CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Cl)cc1 575425623 VBLJPEPWZFAKLR-GHMZBOCLSA-N 383.831 -0.427 0 40 GBAB COc1ccc(Nc2nc(N)nc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 5392857 ARWIJMOIKBUFDM-GXCBOPRBSA-N 388.384 -0.228 0 40 GBAB O=C(NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1)c1cnccn1 15082669 AJOAFRGWDMBNRF-UHFFFAOYSA-N 376.764 -0.082 0 40 GBAB CNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CCCC(=O)O)[C@@H](O)[C@H]3O)c12 257214459 CMCLAJWZTDKVNH-VQSQSKOLSA-N 378.389 -0.726 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1 23653636 YYIBUZVANYPDAP-INIZCTEOSA-N 399.513 -0.305 0 40 GBAB O=S1(=O)C[C@@H](NCCNS(=O)(=O)c2cccc3cccnc23)[C@@H](O)C1 575426271 QBZOYAGRVRVEPH-OLZOCXBDSA-N 385.467 -0.739 0 40 GBAB CO[C@@H]1CN(C(=O)c2ccccc2C)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O 2037972629 KOIUCHHAHVZOBN-FVVUREQNSA-N 397.468 -0.294 0 40 GBAB Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3cccs3)[C@H](O)[C@@H]2O)c(=O)nc1O 2037976889 DIXWMTZPQMCDRO-VCDKRKBESA-N 381.410 -0.762 0 40 GBAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc1 9126272 IDIBPNJIOYQOSG-JTQLQIEISA-N 393.512 -0.273 0 40 GBAB COCCCNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12819614 LISPSDJZYFLNIV-UHFFFAOYSA-N 386.474 -0.323 0 40 GBAB CN1C(=O)CO[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@@H]1c1ccc(F)cc1 96181638 MKFPHPCCPWZWFH-JKSUJKDBSA-N 399.444 -0.172 0 40 GBAB CC(C)(C)c1nc(COC(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)no1 78999660 RULTXEJICKPUTK-UHFFFAOYSA-N 385.402 -0.184 0 40 GBAB NCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2c(=O)nc(O)c3ccccc32)C1 2037819087 PBHUTSZHEKLWSI-SNPRPXQTSA-N 375.429 -0.697 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 4357269 FIXFJKQVWAJPTC-HNNXBMFYSA-N 398.485 -0.782 0 40 GBAB CCCCS(=O)(=O)N1CCC(C(=O)NCCS(=O)(=O)NCC)CC1 68470624 OMJJTDYKYULIOI-UHFFFAOYSA-N 383.536 -0.116 0 40 GBAB CC(C)N1CCC[C@H](N2CCN(C(=O)CN3C(=O)NC(=O)C3(C)C)CC2)C1=O 95998237 QVIJPHHAWTXKNQ-AWEZNQCLSA-N 393.488 -0.140 0 40 GBAB NNc1ccc(C(=O)NCCCC[C@@H](NC(=O)NCC(=O)O)C(=O)O)cn1 390822864 LUYUPUXHCWVXEC-SNVBAGLBSA-N 382.377 -0.896 0 40 GBAB CCOC(=O)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11905979 MUDGXSUWQKWMJF-UHFFFAOYSA-N 390.439 -0.097 0 40 GBAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 61721711 OJNGPRRMTKHQLU-ZDUSSCGKSA-N 390.465 -0.203 0 40 GBAB CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C1 514288609 DHPHWUAJCFFCCN-ZWKOTPCHSA-N 387.484 -0.560 0 40 GBAB biogenic,in-vitro CNC(=O)Oc1cccc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc12 5493078 GWIGYHQVVABTDL-JZAWBGDQSA-N 379.365 -0.263 0 40 GBAB Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](CNC(=O)CCCC(=O)O)C[C@H]1O 257301294 RXUYQSQMHFDZTB-ZHMYYEFOSA-N 378.389 -0.938 0 40 GBAB CC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1 19796891 BZCRMUQQXNLQDR-HOTGVXAUSA-N 386.495 -0.210 0 40 GBAB C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](CO)C(=O)N1 643560158 NEJWHBYDOTVZGS-WXHSDQCUSA-N 393.396 -0.976 0 40 GBAB CCO[C@@H]1CN(C(=O)C(=O)N2CCN(C(=O)c3ccco3)CC2)C[C@H]1CN 652725819 UTGCNWFVRATLRX-UKRRQHHQSA-N 378.429 -0.614 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(=O)O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 5347735 XHOZXZYRNREINH-NFWAQSGPSA-N 387.392 -0.082 0 40 GBAB CS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[nH]c(=O)c2C1 19572762 CKAHBDUDVFLGOD-RISCZKNCSA-N 396.469 -0.418 0 40 GBAB Cc1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1S(N)(=O)=O 23263642 WPFMJJABZNRFBC-UHFFFAOYSA-N 387.439 -0.343 0 40 GBAB C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 140922443 QFTPTUOKFIIFJH-MODFVPIOSA-N 388.457 -0.496 0 40 GBAB biogenic,in-vitro CCCn1c(=O)n(CC(N)=O)c(=O)c2c1nc(C(F)(F)F)n2CCOC 3353512 KXBIHFSHLSKUDS-UHFFFAOYSA-N 377.323 -0.080 0 40 GBAB COc1cccc(CC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 97046587 CPNONYRBLFKERV-UHFFFAOYSA-N 396.513 -0.126 0 40 GBAB CC(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1 257306988 SWUPBCLXNPRDJW-PMUMKWKESA-N 395.460 -0.893 0 40 GBAB Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCC(=O)O)[C@@H](O)[C@@H]1O 257311286 UIUAFKNVGAECOY-HFOBELJZSA-N 378.389 -0.795 0 40 GBAB CNS(=O)(=O)C[C@H]1CCCN(C(=O)N[C@@H](C)C2(S(C)(=O)=O)CC2)C1 585123212 BFBZJNRTNTZQSV-RYUDHWBXSA-N 381.520 -0.077 0 40 GBAB CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 3027867 VBIRHLXQWDPGCN-LBPRGKRZSA-N 375.834 -0.061 0 40 GBAB Cn1cc(N2CCC[C@@H](N3CCN(C(=O)N4CCOCC4)CC3)C2=O)cn1 95961306 RQHJRFVIYCUKDH-MRXNPFEDSA-N 376.461 -0.015 0 40 GBAB CN(C)C(=O)CN1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(F)cn1)CCO2 585101539 XNVDEKHJZYSGCE-IBGZPJMESA-N 394.447 -0.219 0 40 GBAB Cn1cnc(S(=O)(=O)N2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)c1 2055729796 LOXDJKYKOXBQDO-VXGBXAGGSA-N 378.476 -0.909 0 40 GBAB CC(=O)N[C@H]1C[C@H]2CN(Cc3ccn(C)n3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242015 NVFURVHGRGRLGR-ULQDDVLXSA-N 388.472 -0.764 0 40 GBAB COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 4271544 KWGVRIMCGHPDAE-UHFFFAOYSA-N 394.453 -0.397 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14414176 GCVZNVTXNUTBFB-GXCBOPRBSA-N 393.356 -0.268 0 40 GBAB biogenic CS(=O)(=O)N1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1 31816941 PUOAPYHRZWBHNU-UHFFFAOYSA-N 394.453 -0.426 0 40 GBAB CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)CCn1nc2ccccn2c1=O 79094007 WTHWRCISPKXRNY-QWHCGFSZSA-N 381.458 -0.280 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@@H]1O 242400319 AUEVUAPYHDXNFK-UATDFMGSSA-N 399.421 -0.206 0 40 GBAB COCCN1C(=O)CN(C2CCN(CC(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)C1=O 253396148 DFCAWYFPVQVXGE-HUUCEWRRSA-N 396.488 -0.003 0 40 GBAB CN1CCN(c2cc(N3CCC([C@@H](O)C(=O)NC4CC4)CC3)ncn2)CC1=O 585085225 VKZDDLZAXRDMIV-GOSISDBHSA-N 388.472 -0.389 0 40 GBAB Cn1cnc(C(=O)N2CCN3CCn4c(C(=O)NC5CCCC5)nnc4[C@@H]3C2)n1 585109979 ZMTKMLXDPYBCLC-ZDUSSCGKSA-N 399.459 -0.408 0 40 GBAB Cn1cnc(S(=O)(=O)N[C@H]2CCc3onc(CNS(C)(=O)=O)c3C2)c1 2055772324 WTTRWYDKLAZWGK-VIFPVBQESA-N 389.459 -0.707 0 40 GBAB O=c1cc(C(F)(F)F)c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1 2061001116 WXZJYRMHQCZVKG-HUGQBSPZSA-N 392.282 -0.010 0 40 GBAB C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 5706886 FRTCNMCYVTWWKK-JEBQAFNWSA-N 398.463 -0.021 0 40 GBAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)C1 12033712 HWJSOOLREYOGKY-JHJVBQTASA-N 379.461 -0.735 0 40 GBAB C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CC[C@@H](N)C(=O)O)[C@H](C)O 49180791 NFINSJKQOBJWEB-GMXVVIOVSA-N 398.412 -0.647 0 40 GBAB biogenic,in-vitro COCC(=O)N[C@@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O 585273588 QROIYXRBWQOERW-RTBURBONSA-N 393.484 -0.295 0 40 GBAB COC[C@@H]1CC2(CCN(C(=O)CCS(C)(=O)=O)CC2)CN1S(C)(=O)=O 1614948852 WCHXJTUMZOTJCD-ZDUSSCGKSA-N 396.531 -0.290 0 40 GBAB CS(=O)(=O)CCC(=O)N1C[C@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21 2055772267 PROGFIWFEDEMBF-JHJVBQTASA-N 382.442 -0.144 0 40 GBAB CCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 4744901 POOQFLLMEIHRRF-OTJKEOIZSA-N 375.374 -0.321 0 40 GBAB CCO[C@@]1(C)O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@H]2O1 5707067 KEJNHCVQKQMVNT-FSTWUICMSA-N 377.346 -0.204 0 40 GBAB CN(C)c1nc(N)nc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)n1 32809786 RKOYIVWVTKWGQS-UHFFFAOYSA-N 393.429 -0.514 0 40 GBAB CCNC(=O)c1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 56061593 SQIWFYMHYZHHLH-UHFFFAOYSA-N 380.426 -0.688 0 40 GBAB CCN1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCOC)CC1 56997084 QXSLMUIOJORNST-UHFFFAOYSA-N 377.445 -0.537 0 40 GBAB COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)N(C)C)C[C@@H]4C3)ncnc21 1888910718 XWRKAXBANKPCDD-STQMWFEESA-N 395.489 -0.353 0 40 GBAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N[C@@H]1CCS(=O)(=O)C1 8328764 HQXZOWGGAKXLEY-PIGZYNQJSA-N 393.421 -0.481 0 40 GBAB COc1ccc(NC(=O)Cn2c(=O)c(N(C)C)c(N)n(C)c2=O)c(OC)c1 32682494 IQACMZBKNOFWED-UHFFFAOYSA-N 377.401 -0.149 0 40 GBAB CCc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575421541 RDUKPTALMPDYEF-STQMWFEESA-N 377.440 -0.518 0 40 GBAB COc1ccc(S(=O)(=O)NCCN[C@@H]2CCS(=O)(=O)C2)c(OC)c1 575425728 HSLZRCZKECUVIM-LLVKDONJSA-N 378.472 -0.241 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20548655 BGYYNXORXNANIB-VBWZGLGNSA-N 391.399 -0.037 0 40 GBAB Cc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1C 4371131 LMVHGOOGVFEVOK-GFCCVEGCSA-N 388.428 -0.224 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 4569409 HDRWBUIPAJFOMJ-CYBMUJFWSA-N 399.469 -0.273 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCC(=O)O)n2C[C@H](O)COc1ccccc1 10272100 NBGLVJUJJSTXHM-JTQLQIEISA-N 389.368 -0.640 0 40 GBAB COCCNC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32073301 SUWWLCKSKXKWKK-GFCCVEGCSA-N 377.397 -0.311 0 40 GBAB NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 65101365 MWQRAQYUEQMRQV-UHFFFAOYSA-N 376.442 -0.167 0 40 GBAB Cn1c(=O)c2ncn(CC(=O)NN=Cc3ccccc3C(=O)O)c2n(C)c1=O 254351186 XCPKLKBWFWHPAW-UHFFFAOYSA-N 384.352 -0.718 0 40 GBAB C[C@]1(O)COC2(CCN(C(=O)CCCN)CC2)C[C@@H]1n1ccc(N)nc1=O 257310052 UDMQANLVLGKUOU-GUYCJALGSA-N 379.461 -0.362 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCO)c1 4357604 FAHYLGCMZIMDEH-HNNXBMFYSA-N 399.469 -0.735 0 40 GBAB COc1ccc(CCC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 6758556 UWVMMCGYKIJCSH-UHFFFAOYSA-N 388.424 -0.542 0 40 GBAB CC(=O)O[C@H]1CO[C@@H](n2ncc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11691711 WWNGRXMBPRJWRM-ZBAXXZLZSA-N 387.370 -0.375 0 40 GBAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)N1CCCC1 22228526 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OC[C@@H](O)[C@H]1OCCCCOCCCN(Cc2ccncc2)C[C@@H](O)[C@H]1O 643913137 HAVICJLUWBUHLH-NCXUSEDFSA-N 384.473 -0.456 0 40 GBAB C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1 25108328 XDLAOXNGXNXBCH-MNOVXSKESA-N 392.437 -0.726 0 40 GBAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCNC[C@@H]13)CC[C@@H]2O 253400106 KQTYORLHCLUKSI-OWIUFQIYSA-N 389.452 -0.092 0 40 GBAB COC(=O)[C@@H]1C[C@H](O)CN(C(=O)CCC(=O)Nc2ccc3nc(O)[nH]c3n2)C1 592934232 CTKBXFOQDFJIHC-ZJUUUORDSA-N 391.384 -0.235 0 40 GBAB CS(=O)(=O)N1CC2(CN(C(=O)Cn3ccccc3=O)C2)c2nccnc21 1565556735 ZTKFPPPOIZHWFS-UHFFFAOYSA-N 375.410 -0.802 0 40 GBAB C[C@@H]1NC(C(=O)N2CCC3(CC2)C[C@@H](O)CNC3=O)=NN(c2ccccc2)C1=O 1636316635 JEIJHVACGCHOIS-DZGCQCFKSA-N 399.451 -0.186 0 40 GBAB NC(=O)c1nn(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2ccccc12 7990368 ZYOFFFCJWKUVOJ-UHFFFAOYSA-N 393.407 -0.366 0 40 GBAB COCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1=O 12945849 FXRIHHYOVURDMB-UHFFFAOYSA-N 388.380 -0.046 0 40 GBAB N=C(NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O)N[N+](=O)[O-] 13576735 VENFEWYFHNCMEV-NSHDSACASA-N 380.361 -0.928 0 40 GBAB biogenic C/C(Cl)=C\Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C 19999772 BMBGLPDZQVNYFX-UUILKARUSA-N 396.879 -0.309 0 40 GBAB O=S1(=O)C[C@@H](N(CCO)S(=O)(=O)c2cccc3cccnc23)[C@@H](O)C1 575426536 VJRJQLLTUKJRNA-OLZOCXBDSA-N 386.451 -0.624 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)cc1 2434925 USFBQGYZFJBQSZ-UHFFFAOYSA-N 378.410 -0.075 0 40 GBAB COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O 3232775 MMXMJCBHZBMJBV-FNORWQNLSA-N 389.364 -0.180 0 40 GBAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N[C@@H]1CCS(=O)(=O)C1 3531255 HLBKBCAAHOUJNR-PXAZEXFGSA-N 377.422 -0.317 0 40 GBAB Cn1nccc1C(=O)N1CC[C@@]2(C1)Cn1c(nn(CC3CC3)c(=O)c1=O)CO2 306140042 UIDBWCQZLXOHMF-GOSISDBHSA-N 386.412 -0.636 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(c3ncccn3)C2)C1 585101348 ZSOHXLYSRGIYSG-BLLLJJGKSA-N 379.442 -0.105 0 40 GBAB CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 4338686 CFVVMNCOCNRCDB-GFCCVEGCSA-N 377.369 -0.436 0 40 GBAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C(=O)OC)[C@@H]4C(=O)NCCN4[C@@H]3C2=O)cc1 35747036 FRPDLBDJRCTWPR-XQLPTFJDSA-N 387.392 -0.454 0 40 GBAB Cn1c(N2CCN(C[C@@H](O)CN3CCN(C=O)CC3)CC2)nc2ccccc21 72402994 PVEAOXLDWMMICQ-KRWDZBQOSA-N 386.500 -0.170 0 40 GBAB C[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@@H]12 390823134 TZWKSYAJPCSFML-MBGOZMDMSA-N 390.487 -0.964 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O 575425515 FQKILYYYYVUZEN-NEPJUHHUSA-N 383.875 -0.211 0 40 GBAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)N1CCC(C(N)=O)CC1 36357019 VYRULXWXZBBDLN-STQMWFEESA-N 388.490 -0.779 0 40 GBAB O=C(NC[C@@]1(O)CCN(Cc2cnc(O)nc2O)C[C@@H]1O)c1cscn1 257246401 ITZDSNXAVZTUQQ-NHYWBVRUSA-N 381.414 -0.928 0 40 GBAB Cc1cc(C)nc(N2CCO[C@@]3(CO[C@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 2056226040 IJFPHZYDDMEORT-WMLDXEAASA-N 396.469 -0.629 0 40 GBAB CC(=O)NC[C@@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 600591 SIMWTRCFFSTNMG-CQSZACIVSA-N 394.403 -0.072 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCOC(=O)CCC(=O)O 9086644 IRSLYIXAJWPAGG-UHFFFAOYSA-N 393.400 -0.178 0 40 GBAB C[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CN2CCN(S(C)(=O)=O)CC2)C1=O 12851901 DXFUDGSCLHNWAZ-STQMWFEESA-N 386.474 -0.109 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 105351539 DIQKBRZOZFXDEA-UZLLUDBASA-N 377.372 -0.427 0 40 GBAB O=C(NC(CO)(CO)CO)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O 199427662 VKFLJGOMWWRXDW-HNNXBMFYSA-N 378.356 -0.757 0 40 GBAB COc1cc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCCN(C)C 257310936 UHGGUMKEQSOWIQ-HUUCEWRRSA-N 387.502 -0.270 0 40 GBAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(N)=O)c1 4030365 XSWJMCZJBDKDAJ-UHFFFAOYSA-N 388.409 -0.179 0 40 GBAB COC(=O)[C@@H](CCSC)NC(=S)N1CCN(CC(=O)N(C)C)CC1 36585437 SSWDJJPQMAMWCZ-GFCCVEGCSA-N 376.548 -0.139 0 40 GBAB CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cn3ccccc3=O)CC[C@@H]21 1565548389 CHIMAFSUEXZICO-IKGGRYGDSA-N 384.440 -0.022 0 40 GBAB Cc1cnc(CNC(=O)[C@H]2C[C@@H]3CCN(S(=O)(=O)N(C)C)C[C@H]3O2)cn1 2055730023 RGRIUUQTGIGWPS-NWANDNLSSA-N 383.474 -0.313 0 40 GBAB Cc1ccc(=O)n([C@H](C)C(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)n1 206908057 SHCGMLDLTLUJQY-CQSZACIVSA-N 395.427 -0.168 0 40 GBAB CCN1C(=O)C[C@H](C(=O)N(CC(N)=O)C2CCOCC2)[C@H]1c1nccn1C 1615589301 KKPOCYYTGUFMIY-BBRMVZONSA-N 377.445 -0.178 0 40 GBAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)N1 13095637 VTSJYPLLLDNZAZ-CYBMUJFWSA-N 380.426 -0.492 0 40 GBAB C[C@H](NC(=O)c1ccoc1)C(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 71808702 OGLDNVQCMWISOS-GXTWGEPZSA-N 397.453 -0.497 0 40 GBAB Cn1c(CNC(=O)CCNC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O 6757122 VANWHCSNUYYGGU-UHFFFAOYSA-N 376.388 -0.412 0 40 GBAB CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOC)CC1 72260181 OQOAPNGALVUJSM-UHFFFAOYSA-N 378.433 -0.482 0 40 GBAB CC(=O)N1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccsc3)[C@H]2O)CC1 514289104 OUOOVYFGJGJDSU-SOUVJXGZSA-N 389.499 -0.681 0 40 GBAB biogenic,in-vitro COCC(=O)NC[C@]1(O)COCCN(C(=O)c2cc(-c3cccnc3)[nH]n2)C1 1848354263 LSSRPFLHQJYKBG-GOSISDBHSA-N 389.412 -0.562 0 40 GBAB COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 5615251 ZTPHBOCLTPHZHP-NNXMZFEESA-N 375.278 -0.555 0 40 GBAB COC(=O)C[C@@H]1[C@H](COC(C)=O)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1OC(C)=O 5836664 PCQHTOFBKOOUGO-FIRUKDTASA-N 398.368 -0.583 0 40 GBAB C[C@H]1C[C@@H](C)O[C@H]1C(=O)N1CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C1 263464064 WGISEGPDJMLAJX-KZVDOYCCSA-N 378.447 -0.627 0 40 GBAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC(C)C)cc1 4328804 WCRJTHXVTHWODP-HNNXBMFYSA-N 399.469 -0.069 0 40 GBAB COCCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O 8643589 USUAKDHPONCSPU-LQKXBSAESA-N 385.392 -0.411 0 40 GBAB biogenic,in-vitro C[C@@H](OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)NC(=O)NC1CC1 11068952 NUTIJZYERLDYCI-SECBINFHSA-N 395.393 -0.249 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 30835854 SKJOMNNMZRQLLM-GXCBOPRBSA-N 394.340 -0.557 0 40 GBAB Cn1ccnc1CN1CC[C@]2(CC(C(=O)NCCN3CCOCC3)=NO2)C1 96225686 CQJRNXMQRVTVOG-SFHVURJKSA-N 376.461 -0.411 0 40 GBAB CC1(C)O[C@H]2[C@@H](C(=O)NCC(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5010519 UWWVNSKOMGIPLG-LFNDISMMSA-N 378.345 -0.973 0 40 GBAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 15206632 LPTITAGPBXDDGR-QCODTGAPSA-N 390.341 -0.367 0 40 GBAB COc1ccc(NC(=O)CN2CCOCC2)cc1S(=O)(=O)N1CCOCC1 21822441 DUOARNHGGIVUPP-UHFFFAOYSA-N 399.469 -0.013 0 40 GBAB O=C(Cc1ccccn1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1ccnc1)CO2 2332243052 FVMWBYLCNJAZBQ-HNNXBMFYSA-N 376.438 -0.085 0 40 GBAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)NCCO 9053347 BJOADZFIDOTXCW-UHFFFAOYSA-N 397.497 -0.004 0 40 GBAB Cn1c(=O)c2c(nc(NC[C@@H](O)CO)n2Cc2ccccc2Cl)n(C)c1=O 13512699 XJLPWRNGAPZTIW-LLVKDONJSA-N 393.831 -0.100 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccc1C(=O)N1CCOCC1 33330773 PCTAJRFLAJJDRQ-UHFFFAOYSA-N 394.409 -0.355 0 40 GBAB CC(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)n1 257290307 QCIPAZIBFIPSMA-FMKGYKFTSA-N 395.391 -0.279 0 40 GBAB COc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1 575424866 BWTNMKDDOIXMQX-NWDGAFQWSA-N 379.456 -0.774 0 40 GBAB CN1CCN(C[C@H]2CC[C@@]3(COCCN(C(=O)c4ncn(C)n4)C3)O2)CC1 1614940795 XHMFKRTWKQGCFL-CRAIPNDOSA-N 378.477 -0.547 0 40 GBAB Cn1c(CNC(=O)CNC(=O)CCc2nc3ccccc3[nH]2)cc(=O)n(C)c1=O 9059768 KZGQVIAALWDTGI-UHFFFAOYSA-N 398.423 -0.675 0 40 GBAB O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 238900753 JSHQXLPAMKLQOA-UJMXGEILSA-N 390.388 -0.004 0 40 GBAB biogenic O=C(CN1CCN(Cc2ccccc2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1 29634910 LYKDOHPOTAOBPT-INIZCTEOSA-N 394.497 -0.183 0 40 GBAB O=C(c1ccco1)N(Cc1cccc(F)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 643587807 MWCBKJKKMBCQPR-YYWYGQEZSA-N 395.383 -0.097 0 40 GBAB CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C 8076202 QZQBDQTYFDOVNN-KKUMJFAQSA-N 383.493 -0.763 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3cnc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4919412 VSOAGZSAGYPMQM-UKTARXLSSA-N 393.356 -0.268 0 40 GBAB COCCNC(=O)NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O 17225281 NLYRNNHWAHWRBN-UHFFFAOYSA-N 382.398 -0.446 0 40 GBAB CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H](C)C(C)=O)CC1 20026514 SWYDKPBZFBYUOJ-LBPRGKRZSA-N 376.461 -0.279 0 40 GBAB CCCCn1c(N2CCN(CC(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370460 FUDCKMNKROJHJT-UHFFFAOYSA-N 392.460 -0.092 0 40 GBAB CC(C)(C)OC(=O)N1CCN(CCNC(=O)CCn2ccc(=O)[nH]c2=O)CC1 42384480 QMKQFBZTSWZCFI-UHFFFAOYSA-N 395.460 -0.404 0 40 GBAB CN(C)S(=O)(=O)N1CCN(C(=O)Cn2nc3c(cc2=O)CCCC3)CC1 96345065 SVIAIHTWPWPGLC-UHFFFAOYSA-N 383.474 -0.927 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@H]1O 575426002 KINMLTDOZIXOJR-NWDGAFQWSA-N 382.891 -0.244 0 40 GBAB CN1c2ccc(F)cc2N(CCNC(=O)CN2C(=O)CCC2=O)S1(=O)=O 575611567 GCSBQRPZANHZGK-UHFFFAOYSA-N 384.389 -0.408 0 40 GBAB Cn1nc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc2c1=O 23674055 YSXANZRYGBOZBP-ZDUSSCGKSA-N 390.465 -0.122 0 40 GBAB Cn1c(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc(=O)n(C)c1=O 25105148 RNUBNJWIQSBEAI-UHFFFAOYSA-N 396.444 -0.270 0 40 GBAB Cc1cc(NC(=O)Cc2noc(C(=O)NCCCN3CCOCC3)n2)no1 40268760 SYTDDOLCTNFVGM-UHFFFAOYSA-N 378.389 -0.001 0 40 GBAB CN1CCO[C@H](CNC(=O)c2nc3c(o2)CCN(C(=O)[C@H]2CCCO2)C3)C1 585111459 AXYUTOQLAWWATL-IUODEOHRSA-N 378.429 -0.201 0 40 GBAB CS(=O)(=O)c1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)cc1 952844681 ITHROTJAWQVRII-DGXTUMSLSA-N 380.426 -0.503 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CCCNC[C@@H](O)c2cc(O)cc(O)c2)n(C)c1=O 2019839 WVLAAKXASPCBGT-CQSZACIVSA-N 389.412 -0.442 0 40 GBAB biogenic,investigational COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(C)=O)CC1 20465495 XLTJOULPZDQDKI-YDZRNGNQSA-N 379.457 -0.558 0 40 GBAB biogenic,in-vitro O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(CCO)CC1 22664627 FASKBPOIZWPRAP-AWEZNQCLSA-N 390.440 -0.117 0 40 GBAB NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1 3840158 QDLQLYXLSZGSTO-UMVBOHGHSA-N 380.376 -0.641 0 40 GBAB biogenic,in-vitro CC(C)(C)n1cc(CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)nn1 483258795 CFWDITUXFWBGOZ-AWEZNQCLSA-N 398.533 -0.546 0 40 GBAB Cc1cc(N2CC[C@@]3(NC(=O)Cn4ncn(C)c4=O)CCC[C@@H]23)nc(CO)n1 1615611378 LCENVGVEVIZNIL-ACJLOTCBSA-N 387.444 -0.510 0 40 GBAB CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)N1CCOCC1 20465854 LHUMMXJZJHSRIW-VSZNYVQBSA-N 394.472 -0.913 0 40 GBAB biogenic,in-vitro Cn1c(C(F)(F)F)nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c1=O 90590890 ITINVRGWQIWKPJ-UHFFFAOYSA-N 399.395 -0.612 0 40 GBAB Cn1c(=O)c2ccc([C@H]3CCN(C(=O)CN4CCOCC4)C3)nc2n(C)c1=O 257241961 IAJYGHRVFBQVKP-ZDUSSCGKSA-N 387.440 -0.720 0 40 GBAB O=S1(=O)C[C@@H](O)[C@@H](NCCNS(=O)(=O)c2cccc3cccnc23)C1 575426272 QBZOYAGRVRVEPH-QWHCGFSZSA-N 385.467 -0.739 0 40 GBAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O 24242733 JIYPOZVWTIZWKD-UHFFFAOYSA-N 386.474 -0.409 0 40 GBAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCO 96034831 JMPJDHGWKSPEEE-IPYPFGDCSA-N 375.491 -0.146 0 40 GBAB Cc1cc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)nc(N2CCOCC2)n1 1889109360 XZDUKRMTNNEYMI-UHFFFAOYSA-N 387.444 -0.252 0 40 GBAB O=c1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 5395609 XXHAZFAEDJTBDG-XZBIERFOSA-N 387.396 -0.614 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)Cn2cnc3c(cnn3C)c2=O)c2ccccc2O1 10678966 AOAHEZQHHDRIRO-CQSZACIVSA-N 382.380 -0.330 0 40 GBAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 23642067 DORGBHJSYCQKRB-APWZRJJASA-N 391.468 -0.336 0 40 GBAB COCCN1C(=O)CN(C2CCN(CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)C1=O 253396144 DFCAWYFPVQVXGE-GJZGRUSLSA-N 396.488 -0.003 0 40 GBAB Cn1cc(C(=O)N[C@@H]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)[C@@H]2O)cn1 257264351 LTZXYSXNYTXYDR-FCGDIQPGSA-N 385.468 -0.165 0 40 GBAB O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](O)[C@](O)(CN(CCO)CCO)C1 643551579 VSAQNEXAPPRBNF-AEFFLSMTSA-N 386.876 -0.507 0 40 GBAB N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 4074027 OWWLVBTXFRKQHL-HNNXBMFYSA-N 390.440 -0.888 0 40 GBAB biogenic COc1ccc(NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cn1 48019034 RZYFKGJSYSKDKD-UHFFFAOYSA-N 398.489 -0.268 0 40 GBAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 61721710 OJNGPRRMTKHQLU-CYBMUJFWSA-N 390.465 -0.203 0 40 GBAB O=C(NCCn1c(O)nc2ncccc2c1=O)c1cccc(-n2cnnn2)c1 575610013 NLWFJJBRWTYCJS-UHFFFAOYSA-N 378.352 -0.097 0 40 GBAB Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)cc2)C2C(=O)NC(=O)NC2=O)n1CCO 524734014 NVQMIJDUWDUJFB-CYBMUJFWSA-N 388.380 -0.450 0 40 GBAB CCS(=O)(=O)CCN1CCC(C(=O)N=c2ccn(C)[nH]2)(n2cccn2)CC1 2055708144 PSEFUSWZUYUSRN-UHFFFAOYSA-N 394.501 -0.097 0 40 GBAB C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCc1cc(=O)n(C)c(=O)n1C 13625100 MEFHDPYWRKMWHY-LBPRGKRZSA-N 397.435 -0.071 0 40 GBAB CCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 14085040 MDNPCSBBUNYPAA-AWEZNQCLSA-N 389.522 -0.041 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC(C)C)C1 31811802 PSWWMOIJDIUXPS-GFCCVEGCSA-N 386.474 -0.065 0 40 GBAB Cc1nccc(O[C@@H]2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)n1 575613546 RUMMHUQUSJNTPK-GFCCVEGCSA-N 399.411 -0.788 0 40 GBAB Cc1cn([C@H]2COC3(CCN(C(=O)CCN)CC3)C[C@]2(C)O)c(=O)nc1O 1848354933 GBCJMDZTDMZXKU-GUYCJALGSA-N 380.445 -0.320 0 40 GBAB CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 629991 ZTCUJMYSHLACFH-LLVKDONJSA-N 389.412 -0.076 0 40 GBAB biogenic COc1ccc2c(c1)N(CN1CCN([C@@H]3CCS(=O)(=O)C3)CC1)C(=O)C2=O 40082980 FDISPFJMBVYIKF-CYBMUJFWSA-N 393.465 -0.013 0 40 GBAB CCOC(=O)C1=C(CN2CCCN(S(C)(=O)=O)CC2)NC(=O)N[C@H]1CC 43618466 GPZPCXPPGNMPJU-LBPRGKRZSA-N 388.490 -0.138 0 40 GBAB CCCNC(=O)C[C@@H](C(N)=O)N(CCC)CC(=O)N1CCC2(CC1)OCCO2 96007151 AGMOEMWRIJDJEO-HNNXBMFYSA-N 398.504 -0.166 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)[C@H]1CS(=O)(=O)C[C@H]1O 575423198 OMAYLCSSUFFXBI-WDEREUQCSA-N 393.439 -0.763 0 40 GBAB CC(C)CNC(=O)c1c2c(nn1C)CO[C@H](CNC(=O)c1ncn(C)n1)C2 1614947953 PNRLURCEAFKMRT-NSHDSACASA-N 375.433 -0.194 0 40 GBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1cnco1)CC2 1772595444 XLSICQGYQYGNEQ-CQSZACIVSA-N 377.445 -0.289 0 40 GBAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nnnn1-c1ccccc1 24814966 SEZKJLWIXCZUGG-CYBMUJFWSA-N 378.458 -0.213 0 40 GBAB COCCNC(=O)NC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1 57380595 NNONILJBPWNPRX-UHFFFAOYSA-N 398.485 -0.099 0 40 GBAB C[C@H](OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)NC(=O)NC1CC1 11068935 NUTIJZYERLDYCI-VIFPVBQESA-N 395.393 -0.249 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C 575421962 JVZSNIILWBMMKS-QWHCGFSZSA-N 391.467 -0.155 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc(-n3ccnn3)cc2)NC(=O)NC1=O 1616035238 UYHOOFVCNBOCOZ-KRWDZBQOSA-N 380.368 -0.535 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)OCN2C(=O)c3ccccc3C2=O)n(C)c1=O 9963867 REEBYQYGTIWVLO-UHFFFAOYSA-N 397.347 -0.769 0 40 GBAB Cn1cc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(=O)n(C)c1=O 12544491 LQTDBZNPWVLCDQ-CQSZACIVSA-N 397.395 -0.309 0 40 GBAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNS(C)(=O)=O)c1 12999519 BVXSDHWNJQRQFM-UHFFFAOYSA-N 383.879 -0.131 0 40 GBAB CN1CCN(S(=O)(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)CC1 97046590 LHCMXMYVYKPBEP-UHFFFAOYSA-N 392.485 -0.187 0 40 GBAB CC(=O)N1CCC[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1 532862609 PQYUPTSGZBIKEM-IAGOWNOFSA-N 388.468 -0.036 0 40 GBAB CC(=O)N[C@@H]1[C@H](OC2=C[C@@H]3OC(=O)CC(C)=C3C=C2)O[C@H](CO)[C@H](O)[C@H]1O 245377525 MENWXWKPIZQEAC-RLDOKIBZSA-N 381.381 -0.968 0 40 GBAB Cn1cnc(C(=O)N2CC3(C2)[C@@H](COc2ncccn2)CCS3(=O)=O)c1 306144886 ZRLADYQWOKYKJX-GFCCVEGCSA-N 377.426 -0.082 0 40 GBAB O=C(C1CC(F)(F)C1)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332243116 KGTVCKSJBGHJIP-ZDUSSCGKSA-N 394.440 -0.242 0 40 GBAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 5109017 HCCDGHVYNRRLGA-UHFFFAOYSA-N 380.426 -0.348 0 40 GBAB CC(C)NC(=O)CNC(=O)CCn1c(=O)oc2cc(S(N)(=O)=O)ccc21 23004361 FTEVRVJWQWNJJV-UHFFFAOYSA-N 384.414 -0.727 0 40 GBAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1 245180715 ZHOCPZPWVNWTMS-UHFFFAOYSA-N 394.457 -0.343 0 40 GBAB Cn1cnc2c(N3C[C@H]4CN(S(=O)(=O)N5CCOCC5)C[C@H]4C3)ncnc21 1888913248 JHHOBSFESIFMPB-BETUJISGSA-N 393.473 -0.692 0 40 GBAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)cc1 12945765 HCVTXDNBWQJNKJ-DZGCQCFKSA-N 398.437 -0.016 0 40 GBAB CCc1cccc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 16022269 CJRJKVFAPVPGOC-IFGOHXFYSA-N 387.436 -0.003 0 40 GBAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(O)nn3)CC2)C[C@@H](C)O1 29712214 WUWBBYQHXALRPX-VXGBXAGGSA-N 385.446 -0.706 0 40 GBAB O=C(O)COCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)COCCO 2060996991 QPROHUSPMAXGAR-AWEZNQCLSA-N 387.360 -0.494 0 40 GBAB COCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CCOC)n(C)c1=O 12517921 BYJQAOHBJOMTED-UHFFFAOYSA-N 376.417 -0.008 0 40 GBAB CN(CC(=O)NCc1ccco1)C(=O)CNC(=O)CNC(=O)c1cccs1 12911307 KYXSNVQHIDKLKI-UHFFFAOYSA-N 392.437 -0.038 0 40 GBAB Cn1c(=O)c2ncn(CC(=O)N3CCN(Cc4ccccc4)CC3)c2n(C)c1=O 19871682 VCPZCACMPBUDPH-UHFFFAOYSA-N 396.451 -0.222 0 40 GBAB CCOCCn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260150 HFZDZDRDKHUYAX-UHFFFAOYSA-N 378.433 -0.482 0 40 GBAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 225961254 NYIRKJQHFWYJGK-UHFFFAOYSA-N 378.476 -0.420 0 40 GBAB NS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cc2ccc(-n3cnnn3)cc2)C1 523529528 YUFVSHRRQAGGBA-ZDUSSCGKSA-N 379.446 -0.764 0 40 GBAB O=S(=O)(NCc1nc(N2CCCC2)nc(N2CCOCC2)n1)N1CCCC1 575606527 JDBKXSSPTKPHJC-UHFFFAOYSA-N 397.505 -0.261 0 40 GBAB COC(=O)c1sc(NC(=O)CN2C[C@H](O)C[C@H]2C(N)=O)c(C(=O)OC)c1C 596621809 PCMHXMHBGAJZRT-BDAKNGLRSA-N 399.425 -0.511 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O 4271541 WTDSPTSTADXWHD-UHFFFAOYSA-N 382.417 -0.266 0 40 GBAB CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)O)N[C@H]1C(=O)O 5963857 LHHKJQFIKHAUIA-MPPDQPJWSA-N 383.426 -0.144 0 40 GBAB in-vitro NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 8996043 PKCGZXQZMLKZHO-LQDQTWRSSA-N 398.419 -0.539 0 40 GBAB biogenic O=C(NC[C@@]1(O)COCCN(C(=O)c2n[nH]c3c2CCC3)C1)c1ccccn1 257307828 TUHMZALPOTYEHY-IBGZPJMESA-N 385.424 -0.073 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)[C@H]1CS(=O)(=O)C[C@H]1O 575426035 LAOVULDYPLUARB-WDEREUQCSA-N 397.858 -0.118 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3nc4ncccn4n3)CC2)cn1 2808917 VGUCEWBTYDGQJR-UHFFFAOYSA-N 376.402 -0.996 0 40 GBAB O=C(CN1CSCC1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8278606 DBMXWWOJAUFLOI-UHFFFAOYSA-N 399.494 -0.143 0 40 GBAB Cc1cc(C)n(C2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)n1 19656953 SPXXSHWVBZUCNP-UHFFFAOYSA-N 381.458 -0.077 0 40 GBAB CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 106351817 OVPIZHVSWNOZMN-UVPYHEFZSA-N 389.357 -0.794 0 40 GBAB Cn1cc(CN(C(=O)CCOCC(F)(F)F)[C@@H]2CCNC2)c(=O)n(C)c1=O 583615107 YUGYFICJCUVUNL-GFCCVEGCSA-N 392.378 -0.257 0 40 GBAB Cn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(C(=O)c2cc[nH]n2)CCC3)cn1 585111043 WFFGJULGTFRKQS-UHFFFAOYSA-N 396.411 -0.324 0 40 GBAB COCCN1C[C@]23CN(C(=O)Cc4ccc(F)cn4)C[C@@H](C[C@@H]2S1(=O)=O)O3 1565550188 TUTJXPXWYNOSNL-HLLBOEOZSA-N 399.444 -0.207 0 40 GBAB CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 9431631 VIIXULHATXWUAS-XHDPSFHLSA-N 394.409 -0.182 0 40 GBAB CC(=O)OC[C@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17324721 SFEQTFDQPJQUJM-KBNOKHGBSA-N 394.340 -0.557 0 40 GBAB C[C@@H](Cn1nnn(-c2ccco2)c1=O)NC(=O)Cn1cnc2ccccc2c1=O 19574212 GOAGPLCKUJIJRV-LBPRGKRZSA-N 395.379 -0.063 0 40 GBAB O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21 31155317 SGQJDTLFQCDZGS-UQEKQVNISA-N 378.333 -0.606 0 40 GBAB biogenic,in-vitro CCN(C)S(=O)(=O)N1CCN([C@@H]2CCCN(c3cnn(C)c3)C2=O)CC1 96000349 FAYATPOHTNASCB-OAHLLOKOSA-N 384.506 -0.270 0 40 GBAB Cn1c(=O)c2ccc(C(=O)N[C@@]3(CO)COc4ccccc4C3)nc2n(C)c1=O 529824336 ZKWGVMHOBPSMQE-FQEVSTJZSA-N 396.403 -0.272 0 40 GBAB CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cn1 13960063 GVVSTSDXJKKBLX-NHYWBVRUSA-N 394.409 -0.182 0 40 GBAB CC(=O)N1CCN(S(=O)(=O)N(C)C)C[C@H](Cc2cc(N(C)C)ncn2)C1 72355141 VBCNBDCUDTZMIN-CQSZACIVSA-N 384.506 -0.328 0 40 GBAB COCCN(C)S(=O)(=O)NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2 108455595 IKELMTJPPHKQQW-IRXDYDNUSA-N 396.513 -0.002 0 40 GBAB CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)CC1 2380525 DOTZBLZSSLJONU-CQSZACIVSA-N 384.440 -0.091 0 40 GBAB CC(=O)OC[C@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9013131 SFEQTFDQPJQUJM-VSBTWAGUSA-N 394.340 -0.557 0 40 GBAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccc(=O)[nH]c1 12444858 DSLXBVHGLNEUHP-UHFFFAOYSA-N 391.453 -0.348 0 40 GBAB Cn1c(N)c(C(=O)CSc2nnnn2Cc2cccs2)c(=O)n(C)c1=O 21738130 CBEGTIJUHMHMHB-UHFFFAOYSA-N 393.454 -0.263 0 40 GBAB Cc1ccc(=O)n(CC(=O)N2CCN(CCc3ccccc3)[C@@H](C(N)=O)C2)n1 257318848 VPQFAVSQCCWLJF-QGZVFWFLSA-N 383.452 -0.207 0 40 GBAB CN(C(=O)/C=C/CN1CCOCC1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 585292013 VKOXNDJLFULBBX-RCFKDXHZSA-N 380.489 -0.953 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCOC[C@]2(C1)CN(c1cccnc1)C(=O)CO2 1614929644 PZLXNTUQWASDIZ-KRWDZBQOSA-N 397.453 -0.523 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1ncccn1 1283181 OUMWUPXPJPYZAZ-UHFFFAOYSA-N 389.441 -0.158 0 40 GBAB COc1ccc(NCC(=O)N2CCNC2=O)cc1S(=O)(=O)N1CCOCC1 12743499 LONVGIDZWNKSKI-UHFFFAOYSA-N 398.441 -0.320 0 40 GBAB Cn1c(=O)c2ccc(C(=O)NCc3ccc(-n4cncn4)nc3)nc2n(C)c1=O 58421784 SBTCIPAAQUBQEC-UHFFFAOYSA-N 392.379 -0.462 0 40 GBAB Cc1cc(C)n2ncc(C(=O)N3CC(S(=O)(=O)N4CCOCC4)C3)c2n1 95999332 PHKSJCJIKJRKDC-UHFFFAOYSA-N 379.442 -0.167 0 40 GBAB CCS(=O)(=O)CCN1CC2(C1)CN(C)[C@@H](C(=O)N1CCCCO1)CO2 248097188 YMMHBWAIXMNDLE-CQSZACIVSA-N 375.491 -0.640 0 40 GBAB CN(C)S(=O)(=O)N1CCC(CNC(=O)C(=O)NCc2cccs2)CC1 575615945 LIZQILNDYXUVGF-UHFFFAOYSA-N 388.515 -0.001 0 40 GBAB Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 12591293 ICOUCUWJZJTPMW-UHFFFAOYSA-N 385.380 -0.076 0 40 GBAB NC(=O)CCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccccc2)CC1 13062738 PORRVDLDDZZLQB-UHFFFAOYSA-N 389.499 -0.717 0 40 GBAB O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@]2(CO1)CN(Cc1ccncc1)CCO2 585102278 VUAMCZSBZRMYRR-NVXWUHKLSA-N 381.454 -0.645 0 40 GBAB C[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1 10233914 MSYHFRLSDJQMEG-SECBINFHSA-N 390.425 -0.142 0 40 GBAB Cc1cccc(C)c1OC[C@H](C)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 77311402 RTYVKCPMNFIVIG-WTJUJFMZSA-N 399.396 -0.311 0 40 GBAB in-vitro Cn1cnc(C(=O)N2CC[C@H]3O[C@@H](COCCN4CCOCC4)CC[C@H]32)n1 585108431 ITVAAHFHAPZBOE-BZUAXINKSA-N 379.461 -0.074 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1 20154229 FEWILVQQIGKYCX-UHFFFAOYSA-N 399.454 -0.132 0 40 GBAB O=C1COC(=O)N1CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 575619463 UBMWQHCIZBHNDS-UHFFFAOYSA-N 381.366 -0.403 0 40 GBAB CC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCCOCCO)cc2)C[C@H]1O 585269821 LLVILWJOZLHJEA-BHIYHBOVSA-N 382.457 -0.494 0 40 GBAB O=C(CC1(O)CCC1)N1CCOC[C@@]2(C1)CN(c1cncnc1)C(=O)CO2 1565555695 NYWXOMAIQATRBN-GOSISDBHSA-N 376.413 -0.258 0 40 GBAB CC(=O)N1CCN2c3ccc(N)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 5343453 QKBJYNGCRXERIV-HNNXBMFYSA-N 385.424 -0.101 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCC(=O)O)n2C[C@@H](O)COc1ccccc1 10272101 NBGLVJUJJSTXHM-SNVBAGLBSA-N 389.368 -0.640 0 40 GBAB CCO[C@H](CS(=O)(=O)N1CCCN(S(=O)(=O)N(C)C)CC1)C1CC1 625219846 YCCQHRXQLRTURH-CQSZACIVSA-N 383.536 -0.055 0 40 GBAB CN(C)C(=O)CN1CCOC[C@]2(C1)CN(C(=O)CCc1cncnc1)CCO2 1614930775 YOSCIDXPMMOKGJ-IBGZPJMESA-N 391.472 -0.573 0 40 GBAB Cn1c(SC[C@H](O)CO)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 10386357 SQQFQGIORJRSSX-GFCCVEGCSA-N 376.438 -0.073 0 40 GBAB Cc1cccc(S(=O)(=O)N2CCN(C(=O)CC[C@H]3NC(=O)NC3=O)CC2)c1 12850773 JHICXTYGNLKUAO-CQSZACIVSA-N 394.453 -0.184 0 40 GBAB COCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1 409001082 GPHZKBFAYGLUTR-UHFFFAOYSA-N 394.428 -0.702 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)NCCN[C@@H]2CCS(=O)(=O)C2)c1 575420984 HBAXZXBHGRBVPQ-LLVKDONJSA-N 378.472 -0.241 0 40 GBAB COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(C)(=O)=O)c(OC)c1 10283475 ARQONMRESGMIAD-UHFFFAOYSA-N 385.442 -0.230 0 40 GBAB CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O 12484201 QDSPYRMQXZFUNE-HSFUPAIVSA-N 376.457 -0.019 0 40 GBAB biogenic,in-vitro NC(=O)C1CCN(C(=O)CCNC(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 13687007 IIPJPYVMSDSFAQ-UHFFFAOYSA-N 385.424 -0.304 0 40 GBAB COC(=O)c1sccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 15606724 QOZSPZYAQSGTES-UHFFFAOYSA-N 377.382 -0.080 0 40 GBAB CN(C)CCNC(=O)c1nnc2n1C[C@@H]1CN(C(=O)c3ccnn3C)C[C@@H]1C2 306128585 HFNMUSRDLUUCPR-STQMWFEESA-N 386.460 -0.753 0 40 GBAB CCOC(=O)[C@]12[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N1CCS2(=O)=O 1710551 DNYFPHKVVKPTDI-MEDUHNTESA-N 378.362 -0.819 0 40 GBAB COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5496692 VJGVJEOHYVOGQA-SIRPWMCASA-N 396.372 -0.160 0 40 GBAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)C1 24842434 WBZDFQSTMJEVHS-CYBMUJFWSA-N 399.469 -0.100 0 40 GBAB CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(-n2cccn2)nc1 52995351 ZMLQKKYOPZWHOL-ZDUSSCGKSA-N 377.426 -0.357 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)[C@@H]1CS(=O)(=O)C[C@H]1O 575426032 LAOVULDYPLUARB-GHMZBOCLSA-N 397.858 -0.118 0 40 GBAB CNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 4921282 ZAOSKJVGNOYTMO-NBOOPKSLSA-O 395.388 -0.342 0 40 GBAB O=C(CN1CCN(C(=S)NCCCN2CCOCC2)CC1)N1CCOCC1 13721893 LACBCODENCBGIK-UHFFFAOYSA-N 399.561 -0.940 0 40 GBAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCO[C@H](C(N)=O)C2)C(C)C)cc1 50855398 HWYNDUCLYYRPQC-GJZGRUSLSA-N 399.469 -0.289 0 40 GBAB Cn1cnnc1N1CCN(C(=O)NC[C@H]2CCCCN2S(C)(=O)=O)CC1 654562488 GVWIQSSGDSZFGJ-CYBMUJFWSA-N 385.494 -0.539 0 40 GBAB N=C(N)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O 11867199 SICWCQZDFRBSJI-LBPRGKRZSA-N 375.389 -0.986 0 40 GBAB Cc1cc(C)n2c(CNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)nnc2n1 12817127 OHFPKAUBTKMXPM-UHFFFAOYSA-N 394.395 -0.383 0 40 GBAB NC(=O)NC(=O)CCN1CCN(CCC(=O)NC(N)=O)C2(CCCCC2)C1 72308694 QSELHOVUZVLUQB-UHFFFAOYSA-N 382.465 -0.523 0 40 GBAB CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(S(C)(=O)=O)CC3)C1=O 96036559 JQMOUERHPRMAFA-OAHLLOKOSA-N 393.531 -0.458 0 40 GBAB O=C(NCCN1CCOCC1)C1=NO[C@]2(CCN(C(=O)c3cscn3)C2)C1 96225701 AOYXIPNHSYUKIB-QGZVFWFLSA-N 393.469 -0.048 0 40 GBAB CN1CCO[C@@H](CNC(=O)c2nc3c(o2)CCN(C(=O)[C@@H]2CCCO2)C3)C1 585111461 AXYUTOQLAWWATL-WFASDCNBSA-N 378.429 -0.201 0 40 GBAB Cn1cc(S(=O)(=O)N2C[C@@H]3CN(c4ncnc5c4ncn5C)C[C@H]3C2)cn1 1888919426 JBMDOOOKWNQLGQ-RYUDHWBXSA-N 388.457 -0.146 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)c2ccc(CN)cc2)[C@H](O)[C@@H]1O 257216631 CVLPMLKZRIIECU-LQKXBSAESA-N 397.439 -0.208 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)Cn2c(=O)oc3ccccc32)c(=O)n(C)c1=O 13163740 OMWJKMMIWONGGW-UHFFFAOYSA-N 388.336 -1.000 0 40 GBAB COc1ccc(S(=O)(=O)N(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575426547 VLQNKJBESDYKHY-QWHCGFSZSA-N 392.455 -0.568 0 40 GBAB Cn1c(N2C[C@@H]3CN(c4ncnc5c4cnn5C)C[C@@H]3C2)cc(=O)n(C)c1=O 1888879216 OPVSXURDQVXOEX-TXEJJXNPSA-N 382.428 -0.667 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1 12783902 DOCZQLMMPXVIBY-ZDUSSCGKSA-N 380.426 -0.574 0 40 GBAB COC(=O)C[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(C)cc1 31072344 WGBNBLHWTDTIRS-ZDUSSCGKSA-N 395.437 -0.025 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CNc2ccc(F)cc2OCCO)CC1 58192093 WELSCYXAZISCTR-UHFFFAOYSA-N 375.422 -0.288 0 40 GBAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1 408611979 XRLQPRSPBYGLHJ-UHFFFAOYSA-N 399.469 -0.286 0 40 GBAB COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCN(C(C)=O)CC1)C2 604381822 QBNSDZAFMOBGMO-QGZVFWFLSA-N 380.489 -0.759 0 40 GBAB biogenic,in-vitro O=C1CSC(=O)N1[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cnc(O)[nH]c1=O 28284037 XWSKYFMRDAGPEK-JGVFFNPUSA-N 388.427 -0.240 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8627286 PIVUHZDEQVNROV-FLCCKXIQSA-N 394.340 -0.075 0 40 GBAB COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C(C)=O)CC3)[C@H]2O)cc1 12483089 UHHQGQGWXUUCAS-LTFPLMDUSA-N 391.468 -0.198 0 40 GBAB biogenic,in-vitro O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)CN2CCOCC2)CC1 24966107 ZHOOEBVSTAYCLP-UHFFFAOYSA-N 399.451 -0.531 0 40 GBAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(C)CC1 36081878 ZMBJVSYVZQPLRD-UHFFFAOYSA-N 387.483 -0.002 0 40 GBAB COC(=O)c1cccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)c1C 79111875 VOVSVQWEAOFWOY-NSHDSACASA-N 381.410 -0.887 0 40 GBAB O=C(CN1CCN(c2ccnc(N3CCOCC3)n2)CC1)N1CCOCC1 498852042 SONIDHKSBOFJAL-UHFFFAOYSA-N 376.461 -0.706 0 40 GBAB COc1cc([C@H]2C(=O)c3c(c(=O)n(C)c(=O)n3C)C2(O)O)cc(OC)c1OC 40546165 MWBMJLFJSIYWAS-NSHDSACASA-N 392.364 -0.773 0 40 GBAB COCC(=O)N1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1 643912815 JQHACQDPYKXZEX-BQFCYCMXSA-N 390.477 -0.753 0 40 GBAB O=C(C1CC1)N1CC2(C1)OC(=O)N1CCN(S(=O)(=O)c3cccnc3)C[C@H]12 1549162791 VYXZYESIKGNQPP-AWEZNQCLSA-N 392.437 -0.102 0 40 GBAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 3424049 ZQTIVCUOPHXIKJ-VHSXEESVSA-N 396.425 -0.109 0 40 GBAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)noc1C 9467342 WVKQFYYAGKJFDM-NSHDSACASA-N 379.460 -0.395 0 40 GBAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCCNS(C)(=O)=O)C2=O 29678243 VXUKRSAQFXWSIO-ZBEGNZNMSA-N 388.490 -0.211 0 40 GBAB Cc1ccn2c(=O)cc(CN3C(=O)N[C@@H](CCS(C)(=O)=O)C3=O)nc2c1 32789116 CSEGGDLBQXLGQW-LBPRGKRZSA-N 378.410 -0.142 0 40 GBAB Cc1c(C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)cnn1-c1ccccn1 48274404 HGZTTWXPIXUBFB-CYBMUJFWSA-N 391.453 -0.001 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCCN)[C@@H](O)[C@@H]1O 257296654 RDTLELIWBURFEI-YIKOMLBNSA-N 377.449 -0.462 0 40 GBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)[C@@H]1CS(=O)(=O)C[C@@H]1O 575425982 JZSLDDZQIWBLJH-NEPJUHHUSA-N 392.455 -0.568 0 40 GBAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cn2cncn2)CCO1 585285237 WPWSTJBOEQWWJH-QGZVFWFLSA-N 377.376 -0.031 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc(-c3cnccn3)cn2)NC(=O)NC1=O 1616034829 ATFVMBJHYYGWDJ-SFHVURJKSA-N 392.379 -0.263 0 40 GBAB O=C(CN1CCOCC1)N1CCO[C@]2(COCC(=O)N(c3ccccc3)C2)C1 2037985789 WFVDUAONEGUBBC-HXUWFJFHSA-N 389.452 -0.020 0 40 GBAB CN1CCN(CCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 22934625 ONALZKATBXJPIL-UHFFFAOYSA-N 380.470 -0.415 0 40 GBAB Cn1nccc1C(=O)N1CC2(C1)[C@@H](COc1ncccn1)CCS2(=O)=O 248022653 IQBGRCKSWXXNSX-GFCCVEGCSA-N 377.426 -0.082 0 40 GBAB NCCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)nc(N)nc43)C2)c1 257209546 BQVBDCXKBDDNOR-STQMWFEESA-N 398.427 -0.614 0 40 GBAB CC(C)c1cc(C(=O)N2CCOC[C@@](O)(CNC(=O)c3cnccn3)C2)[nH]n1 257287104 POOASZIWCIFAJB-GOSISDBHSA-N 388.428 -0.043 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)c2cn(C[C@@H](O)c3cccs3)nn2)CC1 390829348 YADHWNSPBXCSFG-GFCCVEGCSA-N 385.471 -0.209 0 40 GBAB CCn1c(O)nc2cc(C(=O)N[C@@H]3CCN(S(C)(=O)=O)C3)ccc2c1=O 563230382 XDOCWBXIAWKARM-LLVKDONJSA-N 380.426 -0.114 0 40 GBAB Cn1c(=O)nc(O)c2cc(S(=O)(=O)NC[C@@H]3CCn4ccnc4C3)cnc21 583615506 ZQYTYYFHRZUBFQ-SNVBAGLBSA-N 390.425 -0.229 0 40 GBAB COc1cccc(-n2c(C)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)c1 4303911 IRPANFLXWFJGRK-UHFFFAOYSA-N 382.380 -0.059 0 40 GBAB O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219782 WNGFIEKCNJJCAU-UHFFFAOYSA-N 382.373 -0.513 0 40 GBAB CNC(=O)COc1cc(S(=O)(=O)N(C)C)ccc1N1CC(=O)N(C)C1=O 11689681 VZMRNFSWEAHYHQ-UHFFFAOYSA-N 384.414 -0.540 0 40 GBAB NC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1 13371166 GVDBCUQKBDRGII-RYUDHWBXSA-N 392.524 -0.115 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2S(C)(=O)=O)n(C)c1=O 16056530 ZGZIWKOOODFVFV-UHFFFAOYSA-N 391.409 -0.524 0 40 GBAB CCn1cc(CN2CCN(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)c(C)n1 19524580 HEOIOGCNOOAIQR-KRWDZBQOSA-N 397.545 -0.025 0 40 GBAB CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCC(=O)O)[C@@H](O)[C@@H]1O 257291020 QFGNOAQAPBCXRL-XEQNPHJVSA-N 392.416 -0.701 0 40 GBAB Cc1cccc(C(=O)N2CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C2)n1 643913201 KLGOVPBCFLKKKE-BSDSXHPESA-N 382.457 -0.134 0 40 GBAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnnn2C[C@H]2CCCO2)C1=O 8735760 HGOKDUPNBURUFK-OTYXRUKQSA-N 383.434 -0.304 0 40 GBAB COCCn1c(N)c(C(=O)CN(C)Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O 12972418 KOMCWKLOBCWWJW-UHFFFAOYSA-N 390.396 -0.191 0 40 GBAB Cc1nnnn1-c1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 71284123 OFBHEDZGUZDYPA-INIZCTEOSA-N 390.469 -0.084 0 40 GBAB CNC(=O)CN1CCC(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1 507291551 NIWQBIADKODHDA-UHFFFAOYSA-N 376.413 -0.528 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2105817 GCVZNVTXNUTBFB-SDPXSBNPSA-N 393.356 -0.268 0 40 GBAB biogenic CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C 62725296 PEEDDTLUTOOVLG-PFFFPCNUSA-N 385.394 -0.515 0 40 GBAB Cc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)N5CCOCC5)C[C@H]4C3)nn12 1888891006 SDJWFMCHDWPSLB-ZIAGYGMSSA-N 393.473 -0.622 0 40 GBAB CCO[C@]1(C)O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@H]2O1 5707068 KEJNHCVQKQMVNT-UZFDSVHDSA-N 377.346 -0.204 0 40 GBAB NC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11244355 YZTCZNMMWGJBEC-UHFFFAOYSA-N 387.389 -0.036 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 35147217 NPIUPLUERZMHAJ-HKCMKHECSA-N 380.313 -0.599 0 40 GBAB O=C1c2ccccc2O[C@H]2C=C(O)C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)=C(O)[C@@H]12 36728546 STROWOOGLVSFQM-HFRKUIONSA-N 392.360 -0.644 0 40 GBAB CNC(=O)[C@H]1CNCCN1C(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 257332098 XVSSBCWIERETBQ-OAHLLOKOSA-N 382.486 -0.584 0 40 GBAB COC(=O)c1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)nn1 4260931 OGVVKGUAIYAINU-XJNFMUPTSA-N 388.380 -0.033 0 40 GBAB biogenic,in-vitro O[C@H](COc1ccc(OC[C@H](O)CN2CCOCC2)cc1)CN1CCOCC1 13477081 ORVBSZZCPYVXGB-HDICACEKSA-N 396.484 -0.170 0 40 GBAB O=C1CSC(=O)N1[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cnc(O)[nH]c1=O 28284040 XWSKYFMRDAGPEK-YUMQZZPRSA-N 388.427 -0.240 0 40 GBAB O=C(Cc1nnc(O)c2ccccc12)N1CCN(C(=O)Cn2cnnn2)CC1 642058794 XUBSEJRBKUVZPE-UHFFFAOYSA-N 382.384 -0.765 0 40 GBAB Cc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5nccn5C)C[C@H]4C3)nn12 1888903867 DTWCFDGHBZEYOO-CHWSQXEVSA-N 388.457 -0.077 0 40 GBAB CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140231 SBLGVNMVCDIZEN-AWEZNQCLSA-N 399.425 -0.943 0 40 GBAB O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCC[C@@H](O)C3)CC2)Nc2ncccc21 19346610 PDIWVSUGIMOJDW-YJYMSZOUSA-N 387.440 -0.071 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CC(N)=O)CC1)n2Cc1ccccc1 56952612 KCCKEXAJPBJFKF-UHFFFAOYSA-N 397.439 -0.921 0 40 GBAB O=C(CN1CCN(Cc2cc3n(n2)CCCC3)CC1)N[C@@H]1CCS(=O)(=O)C1 649561238 PWVWZDDAQFQQIB-OAHLLOKOSA-N 395.529 -0.360 0 40 GBAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 5361294 ACBBNQRBACANHL-VXGBXAGGSA-N 391.428 -0.234 0 40 GBAB CCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12231908 KWHHHYSFUCZNMQ-UHFFFAOYSA-N 389.416 -0.779 0 40 GBAB OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O 20465654 BTXUPOQTRXFPQN-LCLWPZTBSA-N 392.500 -0.539 0 40 GBAB biogenic,in-vitro O=S1(=O)C[C@H](O)[C@@H](N(CCO)S(=O)(=O)c2cccc3cccnc23)C1 575426538 VJRJQLLTUKJRNA-STQMWFEESA-N 386.451 -0.624 0 40 GBAB Cn1c2c(c(=O)n(C)c1=O)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2 2371592 DMTMCVGDJNYKPD-AWEZNQCLSA-N 383.286 -0.381 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8618663 SFEQTFDQPJQUJM-RKOGSIPDSA-N 394.340 -0.557 0 40 GBAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1cccc(OCC(N)=O)c1 9421712 PBARKENALUUIDV-UHFFFAOYSA-N 382.380 -0.152 0 40 GBAB C[C@@H](CCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCCC1 19654739 RDLMWVLLSNTZKX-INIZCTEOSA-N 388.534 -0.028 0 40 GBAB CCOC(=O)c1c(C)nn2c(=O)cc(CN3CCO[C@@H](C(=O)OC)C3)[nH]c12 66530230 JXPYLJAYWXCLIF-GFCCVEGCSA-N 378.385 -0.118 0 40 GBAB CC(C)N1C(=O)C[C@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C1=O 79012921 IJHZYBZNXPKRQX-NSHDSACASA-N 380.382 -0.969 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C 575423651 PNFWJPOMORGQKP-UONOGXRCSA-N 376.500 -0.281 0 40 GBAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@]12C(=O)N(CC(N)=O)c1ccccc12 5885975 IPPAGOSAFGHZIH-GOSISDBHSA-N 383.364 -0.428 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3ccccn3)CC1)c(=O)n2C 8424691 JHSUZMKUWKZHIT-UHFFFAOYSA-N 383.412 -0.823 0 40 GBAB Nc1nccnc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 10021162 MPXFOXAWUCDTKN-UHFFFAOYSA-N 379.398 -0.778 0 40 GBAB COC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)[C@@H](C)O 12318380 DDKHWCHYMJONPA-SCDSUCTJSA-N 381.385 -0.805 0 40 GBAB C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1cccc(S(N)(=O)=O)c1 12886684 QZKRMLVXGBABAI-SNVBAGLBSA-N 390.425 -0.345 0 40 GBAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 20638722 YLRVGKFJYVSLSS-INIZCTEOSA-N 387.440 -0.884 0 40 GBAB CC(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)N3CCNC3=O)CC2)c1 36398831 FRGFQWDVNSCPQA-UHFFFAOYSA-N 394.453 -0.253 0 40 GBAB CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O)cc1 64219488 YSCICEYTNFLQFG-KGLIPLIRSA-N 379.417 -0.686 0 40 GBAB C[C@H](C(=O)NCCC(=O)N1CCC[C@H]1C(N)=O)N1C(=O)c2ccccc2C1=O 71570042 XEYZTTJVSNDZKO-RISCZKNCSA-N 386.408 -0.346 0 40 GBAB CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2ncc(=S)[nH]c2=O)[C@@H]1OC(C)=O 102806233 NZFFGFFXGOVKBU-MGAJPHDKSA-N 387.370 -0.375 0 40 GBAB biogenic O=C(O)CC[C@H](NC(=O)CCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O 225956936 NQGYHEWXNDNDOA-IUCAKERBSA-N 390.345 -0.975 0 40 GBAB CN(C)c1cc(N2CC3(C2)CN(C)[C@@H](C(=O)N2CCCCO2)CO3)ncn1 248111348 KHBSSQYBYVZTMF-CQSZACIVSA-N 376.461 -0.014 0 40 GBAB O=C(Cn1nnc(-c2ccccc2)n1)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 648552428 BVCLEFNTTVLQBO-INIZCTEOSA-N 377.426 -0.244 0 40 GBAB COCCN1C[C@@H]2C(=O)N(C)C3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)CC3)[C@H]2C1 1565550726 DTGMDPWKTHDNNH-ZOFXXKQRSA-N 377.485 -0.094 0 40 GBAB Cc1cc(C)nc(N2CCO[C@@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 2056226039 IJFPHZYDDMEORT-RHSMWYFYSA-N 396.469 -0.629 0 40 GBAB Nc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 5395599 XVCLWWVXSSFVJE-ZCTGUTNYSA-N 386.412 -0.325 0 40 GBAB COCCNC(=O)c1ccccc1NCC(=O)N1CCN(S(C)(=O)=O)CC1 26222527 WEEXSTBYIMZKRY-UHFFFAOYSA-N 398.485 -0.422 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1O[C@@H]2[C@H](OC(C)=O)C(=O)O[C@@H]2[C@@H]1OC(C)=O 36644220 PHFIJICSFNYYRD-VSBZFQJLSA-N 391.340 -0.446 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1 5961572 MPRWAOQUWBECHK-UHFFFAOYSA-N 379.394 -0.517 0 40 GBAB Cc1cc(C)nc(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1 8659137 UTNSBYKOFICLHC-UHFFFAOYSA-N 393.425 -0.409 0 40 GBAB C[C@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 222738809 KXWAWDQYVWORPD-CQSZACIVSA-N 385.486 -0.206 0 40 GBAB O=C1NC(=O)C(C(c2ccnc3ccccc23)C2C(=O)NC(=O)NC2=O)C(=O)N1 1729577 LYWHVUZCDRTUNM-UHFFFAOYSA-N 395.331 -0.717 0 40 GBAB CCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 4744908 POOQFLLMEIHRRF-QMHWVQJVSA-N 375.374 -0.321 0 40 GBAB CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@@H]1O 8643327 ICXNSBZFUXLXKG-XOSAIJSUSA-N 380.445 -0.635 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCOCC2)n(C)c1=O 12563125 BOSGLYJMRRSDTA-UHFFFAOYSA-N 398.423 -0.091 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)NCCc1nc3ccccc3[nH]1)c(=O)n2C 12795970 SUMBBARBODGWHK-UHFFFAOYSA-N 381.396 -0.331 0 40 GBAB CS(=O)(=O)CC(=O)N1CCC[C@@](C(=O)NCC(F)(F)F)(n2ccnc2)C1 2055772046 SRJQNMBZJUSKLE-CYBMUJFWSA-N 396.391 -0.076 0 40 GBAB Cn1c(CNC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc(=O)n(C)c1=O 9575760 PQSIRCQPIJRLEQ-UHFFFAOYSA-N 387.421 -0.271 0 40 GBAB CCCC(=O)NCC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224334690 BWDDBXPIXIHLRY-UHFFFAOYSA-N 376.461 -0.122 0 40 GBAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1=O 575607110 UVTFNIJZHVICCQ-UHFFFAOYSA-N 389.334 -0.087 0 40 GBAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 33327158 MTNULYJQZYSARB-UHFFFAOYSA-N 399.381 -0.024 0 40 GBAB C[C@@H]1CCCN(C(=O)C2CCN(C(=O)CNC(=O)Cn3cncn3)CC2)C1 58010343 CGEJFWPQPCXSIN-CQSZACIVSA-N 376.461 -0.109 0 40 GBAB CC(C)CNC(=O)CN1CCN(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 71280330 KNPDQKCPNGSUCE-CQSZACIVSA-N 383.493 -0.933 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)COCc2nc(-c3ccncc3)no2)CC1 96182009 KACYLQYTAQOGPA-UHFFFAOYSA-N 381.414 -0.248 0 40 GBAB Cn1cc(S(=O)(=O)N2CCC(NC(=O)[C@H]3CCNCC3(F)F)CC2)cn1 644018683 WSBAVIOBNCYZOP-CYBMUJFWSA-N 391.444 -0.066 0 40 GBAB CC(C)OCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242937 DEAWTMCPYXXMRJ-AWEZNQCLSA-N 376.475 -0.862 0 40 GBAB O=C1CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)CCN1 24559272 NBKIGANCVAJPET-UHFFFAOYSA-N 391.453 -0.176 0 40 GBAB Cn1cc([C@H](NC(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)C(F)(F)F)cn1 626539105 CLSYQBIBIGYFDF-QWRGUYRKSA-N 399.395 -0.017 0 40 GBAB CN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(S(=O)(=O)c1cn(C)cn1)C2 96050380 RVIDWSNHAOHBGG-INIZCTEOSA-N 393.473 -0.735 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2C)O[C@H](CO)[C@H](O)[C@@H]1O 253476039 PEEDDTLUTOOVLG-NLRWUALESA-N 385.394 -0.515 0 40 GBAB COc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)c(OC)c1 575426078 LYWFYHQHMPOOFC-NEPJUHHUSA-N 394.471 -0.671 0 40 GBAB O=c1nc(NCCc2c[nH]c3ccccc23)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5496491 NMRIMMKZSBFTKW-RANZSIQMSA-N 386.408 -0.009 0 40 GBAB CCOC(=O)C1CCN(C(=O)[C@@H]2CSCN2C(=O)[C@H]2CCC(=O)N2)CC1 8880012 NZLIUMXBPHBVBO-OLZOCXBDSA-N 383.470 -0.032 0 40 GBAB biogenic CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1 20081475 DXTZXWDWBBSUOI-UHFFFAOYSA-N 377.488 -0.453 0 40 GBAB CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102884097 CCBPHCLYOVUDIC-GRLWGSQLSA-N 377.397 -0.041 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(OC)cc1OC 575426357 RVHPKBJRTUSHBH-NWDGAFQWSA-N 379.456 -0.128 0 40 GBAB Nc1nc(SCc2cccnc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4707111 RSFBZYVVNXFJCK-AYIJCJCZSA-N 390.425 -0.293 0 40 GBAB Cc1cc(=O)n(CC(=O)NCCn2nc(-n3nc(C)cc3C)ccc2=O)cn1 77196953 DAXWEYRKGIQYTI-UHFFFAOYSA-N 383.412 -0.273 0 40 GBAB CCc1ccccc1NC(=O)CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 8405090 DMGJGZUERCOJPW-UHFFFAOYSA-N 398.423 -0.249 0 40 GBAB O=C(c1cnccn1)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O 306142327 WWAAFGYJXHCRLV-LBPRGKRZSA-N 375.410 -0.025 0 40 GBAB COc1ccc(S(=O)(=O)NCC(=O)N2CCC(C(N)=O)CC2)cc1OC 409112067 JYPZDOOGRHZTBW-UHFFFAOYSA-N 385.442 -0.294 0 40 GBAB O=C(NCCn1ccc(O)nc1=O)[C@H](O)[C@H](O)c1nc2ccccc2s1 1651836000 AQDMEFOWTMHKSZ-OLZOCXBDSA-N 376.394 -0.231 0 40 GBAB Nc1ncnc2c1ncn2C[C@H]1OC[C@@H](NC(=O)c2cccs2)[C@H](O)[C@@H]1O 2037978035 MBJXKSJQTVVUKS-MNUQUWEESA-N 390.425 -0.611 0 40 GBAB COCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2627218 VWVSBDRLXFXRDN-UHFFFAOYSA-N 386.426 -0.373 0 40 GBAB CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 3027723 DNJUORFWPUZWNC-AWEZNQCLSA-N 385.442 -0.397 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 4337262 NZTLEPWAMIHUQF-AWEZNQCLSA-N 379.369 -0.907 0 40 GBAB CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)n1C 5760566 GOXLCTCOVHKDEO-FJGDRVTGSA-N 382.236 -0.884 0 40 GBAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)C1 12033714 HWJSOOLREYOGKY-FRRDWIJNSA-N 379.461 -0.735 0 40 GBAB CC(=O)N1CCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1 36308173 KPGKFNJFACHGAJ-UHFFFAOYSA-N 399.451 -0.476 0 40 GBAB Cc1cc(NC(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)no1 58044561 YXWYAOVEZYBHDK-NSHDSACASA-N 392.459 -0.351 0 40 GBAB O=C1CN(C(=O)CN2CCN([C@H]3CCCN(c4ccccc4)C3=O)CC2)CCN1 95999753 GDJBCVNVBOIKLR-SFHVURJKSA-N 399.495 -0.242 0 40 GBAB O=C([C@H]1CCS(=O)(=O)C1)N1CCN(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 104716524 GVXXVMPOGBGYOW-SOUVJXGZSA-N 397.497 -0.302 0 40 GBAB COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575425967 JVMGQDKTEFBVIN-NWDGAFQWSA-N 378.428 -0.910 0 40 GBAB CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@@H]1O 14488852 QCTHLCFVVACBSA-LHKMKVQPSA-N 379.365 -0.576 0 40 GBAB in-vitro CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)CC(C)=C3C=C2)O[C@@H](CO)[C@@H](O)[C@H]1O 863333 MENWXWKPIZQEAC-RTNWTXRISA-N 381.381 -0.968 0 40 GBAB COC(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1)[C@H](C)O 6183036 DDKHWCHYMJONPA-ZKYQVNSYSA-N 381.385 -0.805 0 40 GBAB CCOC(=O)CNC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 10216358 WURSKFRUSJZWJM-UHFFFAOYSA-N 380.426 -0.288 0 40 GBAB Cn1cc(S(=O)(=O)N2CCC[C@H]2c2nnc3ccccn23)c(=O)n(C)c1=O 15360252 YSKQNRFKUWNFJR-NSHDSACASA-N 390.425 -0.348 0 40 GBAB CCOC(=O)N1CCC(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)CC1 22931856 XWQQFDHIOGPSSK-UHFFFAOYSA-N 395.504 -0.380 0 40 GBAB CCOC(=O)C1=C(COC(=O)c2ccc(=O)n(CCOC)n2)NC(=O)N[C@H]1C 49592472 IHXPCHOBWVEWRR-JTQLQIEISA-N 394.384 -0.435 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 105729570 SKJOMNNMZRQLLM-XQCUEUFKSA-N 394.340 -0.557 0 40 GBAB COc1ccc(F)cc1S(=O)(=O)N1CC(S(=O)(=O)c2nncn2C)C1 244998696 KQAKAFUOVCORHS-UHFFFAOYSA-N 390.418 -0.190 0 40 GBAB C[C@@]1(O)CC2(CCN(C(=O)CCN)CC2)OC[C@H]1n1cnc2c(N)ncnc21 585284680 GVPXDHOACNVOKW-SJKOYZFVSA-N 389.460 -0.169 0 40 GBAB CNC(=O)NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F 10899632 DZYRQMBIAMXJSW-LURJTMIESA-N 397.331 -0.231 0 40 GBAB COC(=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39199343 DPOQCELSZBSZGX-RLPMIEJPSA-N 376.314 -0.758 0 40 GBAB in-vitro CS(=O)(=O)NCc1cc(=O)n2c(n1)CN(C(=O)C1CC(F)(F)C1)CC2 1565555498 IZGQJILSGNUQBY-UHFFFAOYSA-N 376.385 -0.320 0 40 GBAB NS(=O)(=O)c1ccc(NC2=NC(=O)[C@@H](CC(=O)NCC(=O)O)S2)cc1 2671221 NFMBWUFCGGUFAE-SECBINFHSA-N 386.411 -0.665 0 40 GBAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3CC(=O)O)n(C)c1=O 8992954 VDRSQKNFCQEVKM-UHFFFAOYSA-N 386.343 -0.118 0 40 GBAB Cc1nc(N)nc(C)c1CCC(=O)N1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1 257338232 YWNBOXYRAMJQST-CHWSQXEVSA-N 397.443 -0.225 0 40 GBAB CNC(=O)c1cccc(C(=O)N2CCO[C@@H](CN(CC(=O)O)C(C)=O)C2)c1 681944501 YZIJHDWJIUJBRN-OAHLLOKOSA-N 377.397 -0.180 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1 2498789 YDHXBRMOOVWRHK-UHFFFAOYSA-N 396.425 -0.318 0 40 GBAB COc1ccc(S(=O)(=O)N(CCO)CCO)cc1N(C)S(C)(=O)=O 95116992 MDHHXICITMBYSD-UHFFFAOYSA-N 382.460 -0.934 0 40 GBAB Cc1cc2c(cc1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1)OCC(=O)N2 252491705 LRFXRBRAVCXTTR-UHFFFAOYSA-N 389.455 -0.408 0 40 GBAB Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)N5CCOCC5)C[C@H]4C3)nn12 1888891005 SDJWFMCHDWPSLB-OKILXGFUSA-N 393.473 -0.622 0 40 GBAB CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 3027726 DNJUORFWPUZWNC-CQSZACIVSA-N 385.442 -0.397 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(C)c1=O 13149639 LWGGKFFGQYJEEO-UHFFFAOYSA-N 395.393 -0.891 0 40 GBAB COc1cc(C(=O)OCCNS(C)(=O)=O)cc(Cl)c1OCC(N)=O 69439065 BDYKDASWQPLOJG-UHFFFAOYSA-N 380.806 -0.081 0 40 GBAB CCn1c(=O)c(C(=O)CN(C)[C@H](C)C(N)=O)c(N)n(Cc2ccccc2)c1=O 95459816 KSBKFNHINBVPLK-GFCCVEGCSA-N 387.440 -0.351 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3cnc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4919430 VSOAGZSAGYPMQM-SFDCQRBFSA-N 393.356 -0.268 0 40 GBAB O=C(CN1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1)N1CCCC1 32724075 AQAMCGABXMZNMA-UHFFFAOYSA-N 384.440 -0.442 0 40 GBAB Nc1nc2c(c(I)cn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 143110492 TVQBNMOSBBMRCZ-XVMARJQXSA-N 392.153 -0.448 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1 2498931 LURCRMKVPMSXHX-NSHDSACASA-N 384.458 -0.169 0 40 GBAB CC(=O)NCC(=O)N1CC[C@]2(COCc3c(C)nc(N4CCOCC4)nc32)C1 96244608 NRRJAJPZXGUHAC-LJQANCHMSA-N 389.456 -0.242 0 40 GBAB COC(=O)c1cc(NC(=O)CN2CC[C@H](CO)[C@@H](O)C2)cc(C(=O)OC)c1 618900708 YOAKGHWWRXOPMD-ABAIWWIYSA-N 380.397 -0.127 0 40 GBAB CN1C[C@H](c2ccc(CN(C)S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(N)=O)C1 19698749 XRJLHTSYLAHSSI-SJORKVTESA-N 396.513 -0.174 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20548427 WJAWSOJHTWSPNI-MHMFGPJMSA-N 390.371 -0.932 0 40 GBAB O=S(=O)(c1cccc(F)c1)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 23653003 JDIOJUVJOVXMCQ-MRXNPFEDSA-N 387.477 -0.175 0 40 GBAB O=C(NCC(=O)N1CCC[C@](O)(CN2CCOCC2)CC1)c1cncc(O)c1 257241059 HWKUUHPOMUEIKE-LJQANCHMSA-N 392.456 -0.407 0 40 GBAB C[C@@]1(O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC[C@H]1n1ccc(O)nc1=O 257286708 PMRUOFUSAVDRIG-QMTMVMCOSA-N 388.424 -0.251 0 40 GBAB O[C@H]1CO[C@H](Cn2cc(CN3CCOCC3)nn2)[C@@H]1NC1Cc2ccccc2C1 1549162872 XMTXUZDUDMSOGY-PWRODBHTSA-N 399.495 -0.004 0 40 GBAB CC(C)(O)[C@@H]1C[C@]2(O)[C@H](O1)C(CO)=C(/C=C/C=C/CCC(=O)O)[C@H](O)[C@H]2O 1772591186 KQPJYNSLTHERMP-PJYYABNTSA-N 384.425 -0.353 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(=O)n(C)c1=O 3513068 MEGCPPSTDUWYGE-UHFFFAOYSA-N 385.332 -0.188 0 40 GBAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O 4545870 OVPIZHVSWNOZMN-QXKUPLGCSA-N 389.357 -0.794 0 40 GBAB biogenic COc1ccc(CC(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1OC 38680358 RKYQMAOTGJVMJO-UHFFFAOYSA-N 385.486 -0.060 0 40 GBAB CN1[C@@H]2CN(S(=O)(=O)c3cnc(O)nc3O)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O 257299294 RPLNWLIIARCMCR-SFTUUXBHSA-N 384.458 -0.258 0 40 GBAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCO 408589808 FPRXYCCDJGGGOO-UHFFFAOYSA-N 378.834 -0.152 0 40 GBAB CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664941 JRZQXPYZEBBLPJ-RBGFHDKUSA-N 390.341 -0.367 0 40 GBAB Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1 238919794 SWIKAXSRYSJJRL-UHFFFAOYSA-N 380.430 -0.949 0 40 GBAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2nccnc2N)c(=O)n(C)c1=O 22108956 BEPBHGSZTKOCOH-UHFFFAOYSA-N 376.373 -0.803 0 40 GBAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)NCc1ccc2c(c1)OCO2 23248692 AOJNTZGFZHILJQ-HNNXBMFYSA-N 395.481 -0.164 0 40 GBAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCN1CCOCC1)O2 30944428 XCLDDHQCXQRKGI-MRXNPFEDSA-N 383.470 -0.030 0 40 GBAB CCCc1noc(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)n1 96988755 GGBSUQVQCKLEMQ-UHFFFAOYSA-N 396.473 -0.034 0 40 GBAB CC(=O)NCCCCCC(=O)N1CCOC[C@@]2(Cc3c(N)nc(N)nc3O2)C1 257326803 WYQIYEOUTNCAJL-GOSISDBHSA-N 392.460 -0.130 0 40 GBAB NC(=O)Cn1cc(C[C@H]2NC(=O)N(CCN3CCCc4ccccc43)C2=O)nn1 548663143 DZSARJFWOJAUJF-OAHLLOKOSA-N 397.439 -0.321 0 40 GBAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)N3CCNC(=O)C3)cn2)CC1 601871155 PMBJYPXXLZTPEG-UHFFFAOYSA-N 382.446 -0.873 0 40 GBAB NC(=O)CN1C(=O)[C@@H]2CN(C(=O)CC3(CC(=O)O)CCCC3)CCN2C1=O 5415726 XZJKVJAXKHAZSA-NSHDSACASA-N 380.401 -0.628 0 40 GBAB biogenic,in-vitro CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 9509205 FINPWDISOAXORD-LLVKDONJSA-N 390.439 -0.945 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575423650 PNFWJPOMORGQKP-KGLIPLIRSA-N 376.500 -0.281 0 40 GBAB O=S(=O)(c1cccs1)N1CCN(C[C@H](O)CN2CCOCC2)CC1 23653375 ALUMQRGXNOVDMT-AWEZNQCLSA-N 375.516 -0.253 0 40 GBAB NCCOc1ccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(O)nc3=O)C2)cc1 257294026 QSDAIXWZLUOECM-ZIAGYGMSSA-N 378.360 -0.517 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCO[C@]2(COCCN(c3cnccn3)C2)C1 1614940987 XDEWRNKVRHPUHY-INIZCTEOSA-N 384.458 -0.655 0 40 GBAB COc1ccc2cnn(CN3CCN(S(C)(=O)=O)CC3)c(=O)c2c1OC 79479491 YNXHJYMWKGEHEW-UHFFFAOYSA-N 382.442 -0.052 0 40 GBAB COCCN1C(=O)C[C@H](CNC(=O)N2CC(=O)N[C@@H](C)C2)[C@H]1c1cnn(C)c1 665312785 UEBYZDKGNDJSKT-AHIWAGSCSA-N 392.460 -0.514 0 40 GBAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C1 5082987 HWJSOOLREYOGKY-AVGNSLFASA-N 379.461 -0.735 0 40 GBAB Cn1c(=O)c2c(ncn2CCN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O 12629665 CSEINMGDSOBKKK-UHFFFAOYSA-N 389.393 -0.722 0 40 GBAB Cc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)C(=O)NC4CC4)CC3)cnc12 32935352 GOSKUJIOUHMJHO-UHFFFAOYSA-N 397.435 -0.346 0 40 GBAB COc1ccc(N2CCC[C@@H](C(=O)N3CCN(S(C)(=O)=O)CC3)C2)nn1 95473184 ZRLXDSUXRZCHBL-CYBMUJFWSA-N 383.474 -0.195 0 40 GBAB CCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O 225520833 ISIZNGRAWNXCBR-ZJVPAZETSA-N 395.460 -0.579 0 40 GBAB biogenic,in-vitro Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(S(=O)(=O)C(F)(F)F)C[C@H]12 575406580 YORSLOWHNBQATD-IQJOONFLSA-N 382.364 -0.054 0 40 GBAB O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC1 3017377 CFDIVYDGPJVPIA-AWEZNQCLSA-N 385.417 -0.042 0 40 GBAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CC(C)(C)C)[C@@H](O)[C@H](O)C1)C(N)=O 3838814 FZXIFZVHJFFZKL-IXYNUQLISA-N 383.489 -0.025 0 40 GBAB biogenic,in-vitro O=C(C[C@@H]1O[C@H](CNC(=O)N2CCOCC2)[C@@H](O)[C@H]1O)Nc1ccccc1 8624539 OZPLWPRZVBOWNN-HDEZJCGLSA-N 379.413 -0.454 0 40 GBAB biogenic,in-vitro COCCNC(=O)[C@@H]1CCC[C@@H](NC(=O)c2cncnc2)CN(C)C(=O)C1 96113291 QUYRFBXDTYZOPX-UKRRQHHQSA-N 377.445 -0.014 0 40 GBAB biogenic,in-vitro COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)c1 575425554 ZTNFICADCXMVST-LLVKDONJSA-N 378.472 -0.160 0 40 GBAB Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c3c(c(=O)oc2c1)CCC3 4064305 AAAACIDXVXFWLZ-WIMVFMHDSA-N 378.377 -0.231 0 40 GBAB biogenic Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCN3CCOCC3)[C@@H]4C2=O)no1 20591357 DRLWPJFKCONNJD-PSFFPDNBSA-N 388.424 -0.282 0 40 GBAB CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1 58193701 ASAQVLYQTQDLSG-LLVKDONJSA-N 375.472 -0.177 0 40 GBAB CC(C)c1ccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420463 IWOCWLUFXOLSCY-CABCVRRESA-N 376.500 -0.164 0 40 GBAB CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 3027685 BYDVGCQSTQAWNN-ZDUSSCGKSA-N 391.396 -0.046 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1C(N)=O 12944772 ZSHSEIXMWYLDLJ-UHFFFAOYSA-N 392.437 -0.024 0 40 GBAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(C(=O)CCN2CCCC2=O)C[C@H]1O 2037819043 VUDATXJZTBJGAM-MGPQQGTHSA-N 385.461 -0.154 0 40 GBAB O=C(NCCO)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 4554237 SCQMGSQNNJPDTQ-LBPRGKRZSA-N 389.499 -0.094 0 40 GBAB COc1ccccc1-n1c(C)nc2c(cnn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O 5518847 MPZKNYJKIPRRNM-JTOWHCCKSA-N 388.380 -0.489 0 40 GBAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCO[C@@H](C(N)=O)C2)C(C)C)cc1 50855401 HWYNDUCLYYRPQC-CABCVRRESA-N 399.469 -0.289 0 40 GBAB CC(C)CNC(=O)NC(=O)[C@H](C)N1CCN(CCN2C(=O)CCC2=O)CC1 72308436 WCIQXGXEKJFCRY-AWEZNQCLSA-N 381.477 -0.377 0 40 GBAB CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O 95535616 KQRHTCDQWJLLME-IGQOVBAYSA-N 386.493 -0.015 0 40 GBAB COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCN(C(C)=O)CC3)[C@@H](O)[C@H]2O1 225515870 DYVZFVZQWCSAFD-SGFSRKTBSA-N 399.488 -0.975 0 40 GBAB biogenic,in-vitro CCS(=O)(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)N2CCOCC2)CC1 2055745974 WQESEQLKTXODSS-UHFFFAOYSA-N 385.490 -0.703 0 40 GBAB Cc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 8881203 SOMXMPBMLPHKOS-NSHDSACASA-N 378.476 -0.946 0 40 GBAB Cc1cccc(OC[C@H](O)Cn2c(NCCN)nc3c2c(=O)[nH]c(=O)n3C)c1 13810798 DZSJRXKWPLGVNM-GFCCVEGCSA-N 388.428 -0.458 0 40 GBAB CN(C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)[C@@H]1CCS(=O)(=O)C1 32770866 CMKLDRNALFWIJL-TZMCWYRMSA-N 382.417 -0.109 0 40 GBAB O=C(Cn1cnc2ccccc2c1=O)NCCn1c(=O)[nH]c2ncccc2c1=O 225794846 LFWBABLADFFMKG-UHFFFAOYSA-N 392.375 -0.389 0 40 GBAB CCOC(=O)CN1CCOCCOCCN(CC(=O)OCC)CCOCC1 4140951 RDXBRWBCOOTFTA-UHFFFAOYSA-N 390.477 -0.220 0 40 GBAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(N)=O)o2)cc1 9518667 LLTNFNAMDLQOOB-UHFFFAOYSA-N 399.454 -0.173 0 40 GBAB O=C(Cn1nnc(-c2cccs2)n1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12884270 NLPWTDKUUZZFHA-LBPRGKRZSA-N 396.498 -0.267 0 40 GBAB Cn1c(CN2CCN(S(=O)(=O)c3cccs3)CC2)cc(=O)n(C)c1=O 35288641 VPHBOLAAIZXMOA-UHFFFAOYSA-N 384.483 -0.348 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 35967795 LPTITAGPBXDDGR-OTJKEOIZSA-N 390.341 -0.367 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccc3n[nH]cc3c2)CCO1 548681489 LPEISLUULOOCHB-ZDUSSCGKSA-N 396.425 -0.250 0 40 GBAB Cc1nccn1CCN(C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585292208 YKBKEOIHKYWWRN-MSOLQXFVSA-N 394.497 -0.080 0 40 GBAB Cn1cnc(S(=O)(=O)N[C@@H]2CCc3onc(CNS(C)(=O)=O)c3C2)c1 2055772323 WTTRWYDKLAZWGK-SECBINFHSA-N 389.459 -0.707 0 40 GBAB COC(=O)c1ccc2c(c1)S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)C2=O 24750361 KZJXJDFJUVRUNP-LLVKDONJSA-N 382.394 -0.087 0 40 GBAB O=C(CC[C@H]1NC(=O)NC1=O)NCCS(=O)(=O)N1CCc2ccccc21 42076064 JFODQPPDUPCMTI-GFCCVEGCSA-N 380.426 -0.517 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O 95949870 YAYUJIUPYQEMDW-IOSLPCCCSA-N 388.178 -0.647 0 40 GBAB COC(=O)[C@H]1CS[Sn]2(N1)N[C@@H](C(=O)OC)CS2 196001382 XSYRQFZLZITXNF-UJKNZSQASA-L 385.055 -0.822 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1 324486756 NKVKUNLHOFCSAD-GFCCVEGCSA-N 377.440 -0.137 0 40 GBAB CN(C)C(=O)CN1CCN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)CC1 36686352 DSTYWEZEDHJWKC-UHFFFAOYSA-N 393.488 -0.136 0 40 GBAB Cn1nc(C(=O)N2CCN(c3ncccn3)CC2)c2c1CCS(=O)(=O)C2 41070444 FTZMBHVLVCLJKQ-UHFFFAOYSA-N 376.442 -0.357 0 40 GBAB COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ncccc3C)[C@@H](O)[C@H]2O1 225515338 CCMLNPGACWPGOW-ZLJHSHKTSA-N 379.457 -0.082 0 40 GBAB biogenic,in-vitro CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2[C@H](OC(C)=O)C(=O)O[C@H]2[C@H]1OC(C)=O 245240275 PHFIJICSFNYYRD-VNUHZKFNSA-N 391.340 -0.446 0 40 GBAB Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](N3CCNCC3=O)C2)cc1 578509112 RLHFAHULHRSFKZ-OAHLLOKOSA-N 394.497 -0.304 0 40 GBAB CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)c2ccccc2)CC1 6174502 HIRPQTCBFNZNGL-OAHLLOKOSA-N 398.467 -0.081 0 40 GBAB Cn1nc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 3341240 BOAXTODKKRSSTF-SNVBAGLBSA-N 379.394 -0.606 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 15304416 NPIUPLUERZMHAJ-LWWSYDQCSA-N 380.313 -0.599 0 40 GBAB CCn1c(SCC(=O)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 19524224 YNMYNZAFTKSUOW-UHFFFAOYSA-N 380.474 -0.680 0 40 GBAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cn1 22415525 FRTDZMGTVYFINV-UHFFFAOYSA-N 391.453 -0.026 0 40 GBAB COC(=O)Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(C)cn23)n(C)c1=O 4314236 XIFWXHJSRMRARY-LLVKDONJSA-N 375.385 -0.190 0 40 GBAB O=C(NCCCO)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614037 OZVGZPOTYQSJEC-CQSZACIVSA-N 379.413 -0.597 0 40 GBAB COC(=O)CC1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 61721865 ZAAXEXXTUFTUHH-ZDUSSCGKSA-N 399.469 -0.046 0 40 GBAB CCOC(=O)[C@@H](NS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)C(C)(C)C 79055932 VCUDCJBFCLBUJM-LLVKDONJSA-N 398.441 -0.122 0 40 GBAB CCc1cccc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 105351930 CJRJKVFAPVPGOC-WIHXCHPFSA-N 387.436 -0.003 0 40 GBAB CC(C)OC[C@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 915365 OAEGNKZBDVQFNS-MRVPVSSYSA-N 375.223 -0.018 0 40 GBAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCO 6719789 HQPXREKQLPWJCB-ZDUSSCGKSA-N 383.470 -0.300 0 40 GBAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 6909086 USWJRWYINFOGOA-CYBMUJFWSA-N 399.407 -0.666 0 40 GBAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCCCCC1 8982673 FYAJAXCQYNSPJN-ZDUSSCGKSA-N 381.520 -0.268 0 40 GBAB C[C@@H](OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)N1CCNC1=O 9494494 NKPKTEKHHDNXNE-SECBINFHSA-N 381.366 -0.685 0 40 GBAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3CC(N)=O)n(C)c1=O 5148227 DYLANPBIFARMIZ-UHFFFAOYSA-N 385.359 -0.718 0 40 GBAB CO[C@@H]1[C@@H](O)[C@H](n2ncc3c(SC)nc(SC)nc32)O[C@@H]1[C@H](O)CO 5810046 GUCPOOUUFYZUOO-RGXSPZPFSA-N 388.471 -0.103 0 40 GBAB Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CC(N)=O)n(C)c1=O 12532104 SZZZMVNGDUCZOM-UHFFFAOYSA-N 382.424 -0.523 0 40 GBAB COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1 20464876 NPQUBZSVICCANW-KCITZHQASA-N 379.457 -0.940 0 40 GBAB biogenic,in-vitro C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)C1=O 35326152 RGQQVEPEHCIGMB-IBGZPJMESA-N 391.472 -0.527 0 40 GBAB CS(=O)(=O)N1CCN(CCNC(=O)NCc2ccc3c(c2)OCO3)CC1 58017258 SNYSUCXTKIVVSI-UHFFFAOYSA-N 384.458 -0.208 0 40 GBAB CC(=O)N1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccccc3)[C@H]2O)CC1 514288490 GBTDKTATCHXDIN-YESZJQIVSA-N 383.470 -0.743 0 40 GBAB biogenic,in-vitro COCCN1C(=O)CC[C@H]1c1nc(CNS(=O)(=O)c2cnn(C)c2)no1 1775964030 OQMWTOBBMOAKFT-NSHDSACASA-N 384.418 -0.409 0 40 GBAB biogenic,in-vitro O=c1nc(NCCc2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 5395606 XXHAZFAEDJTBDG-VYHVBIQSSA-N 387.396 -0.614 0 40 GBAB C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1 8991661 XDLAOXNGXNXBCH-QWRGUYRKSA-N 392.437 -0.726 0 40 GBAB NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)C1 3838787 RUZXCJBSZDTVKT-UMVBOHGHSA-N 398.366 -0.502 0 40 GBAB biogenic,in-vitro COC(=O)c1cccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1C 79111873 VOVSVQWEAOFWOY-LLVKDONJSA-N 381.410 -0.887 0 40 GBAB CN(C)S(=O)(=O)CCNC(=O)CCCn1c(O)nc2ccccc2c1=O 524733936 FXLNDVRLMPKGHP-UHFFFAOYSA-N 382.442 -0.110 0 40 GBAB O=C(Cn1nnc(-c2ccccc2)n1)N1CCO[C@]2(CCS(=O)(=O)C2)C1 648552429 BVCLEFNTTVLQBO-MRXNPFEDSA-N 377.426 -0.244 0 40 GBAB Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cn1 1615123321 TULXYOLYWQYDKF-RJZRQDKASA-N 399.411 -0.969 0 40 GBAB Nc1nnc2n1C(=O)C(C(C(=O)c1cccs1)C1=Nc3nnc(N)n3C1=O)=N2 16942939 DAHBGJOHKXPTOV-UHFFFAOYSA-N 396.352 -0.253 0 40 GBAB O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N1CCNC1=O 36398794 FWSUKTKEZMRQIG-UHFFFAOYSA-N 388.396 -0.177 0 40 GBAB Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CSc3nnnn3C)n2)n1 77196938 XCUCIKVOZOFPIU-UHFFFAOYSA-N 389.445 -0.522 0 40 GBAB CN1CCN(C[C@]2(O)CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)CC1 257240363 HTCWBPNYYGAOTF-IBGZPJMESA-N 395.504 -0.692 0 40 GBAB COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 327159609 WPLGATPRCFAMHT-SNVBAGLBSA-N 393.439 -0.034 0 40 GBAB CN(C)S(=O)(=O)N1Cc2ccnn2[C@@H](CCNC(=O)c2cnccn2)C1 585112039 HLSWFMDUNOKDTO-LBPRGKRZSA-N 379.446 -0.344 0 40 GBAB CN(C1CN(c2ccc3nnc(C4CC4)n3n2)C1)S(=O)(=O)N1CCOCC1 585593167 KTRXODFMUBHTQP-UHFFFAOYSA-N 393.473 -0.301 0 40 GBAB Cc1ccnc2nc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)nn12 9403356 KGXQKIZYJJXODY-UHFFFAOYSA-N 390.381 -0.124 0 40 GBAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 12603790 NLINOGOTNKVVSW-HDEZJCGLSA-N 397.403 -0.315 0 40 GBAB biogenic,in-vitro O=C(Cc1ccc2c(c1)OCCO2)NCCC(=O)N[C@H]1CCS(=O)(=O)C1 40094486 QRZNLJPXTOSSJK-ZDUSSCGKSA-N 382.438 -0.190 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CSc3nccc(=O)n3C2)cc1 90609899 BYJOOSOLBHEIPG-GFCCVEGCSA-N 394.478 -0.029 0 40 GBAB CC(C)c1ccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575419949 BKPHEMYVATXTSD-GJZGRUSLSA-N 377.484 -0.049 0 40 GBAB COCCN1CCN(C[C@@]2(O)CCN(C(=O)Cc3ccccc3)C[C@@H]2O)CC1 585283873 ILUBWGHAIYBNTP-FPOVZHCZSA-N 391.512 -0.183 0 40 GBAB COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12 31160236 YVYNMIFMUKDFEC-AXOAAPQKSA-N 398.364 -0.363 0 40 GBAB biogenic,in-vitro COCCn1c(C)c(C)n2c3c(=O)n(CCC(=O)OC)c(=O)n(C)c3nc12 4314369 KFAXRGWXPDUBOT-UHFFFAOYSA-N 377.401 -0.024 0 40 GBAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCSc1n[nH]c(=O)[nH]c1=O 33502170 GYNGRPZARKIFLU-UHFFFAOYSA-N 388.409 -0.464 0 40 GBAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]2N1S(C)(=O)=O 1565549391 VZDNEBWFZWENKM-LEWSCRJBSA-N 384.433 -0.630 0 40 GBAB CN1[C@@H]2CN(C(=O)CN3CCC(C(N)=O)CC3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O 257281657 OQIXEQVBPFFRJY-IMAGNOHSSA-N 378.517 -0.124 0 40 GBAB CC1(C)COCCN1CCNC(=O)N1CCC(n2cc(C(N)=O)nn2)CC1 585123230 HVCQQNXUOOVGOT-UHFFFAOYSA-N 379.465 -0.166 0 40 GBAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCN3CCOCC3)[C@@H]4C2=O)no1 101429583 DRLWPJFKCONNJD-ZIGSKRJUSA-N 388.424 -0.282 0 40 GBAB O=C(Cc1cccnc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cccn1)CO2 2332243302 ZVOIIXBADQXBII-HNNXBMFYSA-N 376.438 -0.085 0 40 GBAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(CO)(CO)CO)cc1 2436153 BCXBBQDZZFAVOA-UHFFFAOYSA-N 389.408 -0.614 0 40 GBAB NC(=O)NC(=O)CCN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 12852553 FHRHQOKHZITQMU-UHFFFAOYSA-N 376.385 -0.144 0 40 GBAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCNCC2)cc1)N1CCOCC1 22036426 JCFCTBTYGDZBGR-HNNXBMFYSA-N 385.486 -0.648 0 40 GBAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 33330788 JZKSOURHXYUBMM-UHFFFAOYSA-N 396.425 -0.061 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1O[C@@H]2[C@H](OC(C)=O)C(=O)O[C@H]2[C@@H]1OC(C)=O 36644222 PHFIJICSFNYYRD-SQRMYFJTSA-N 391.340 -0.446 0 40 GBAB Cn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)C2CC2)[C@H]1O 77263732 PWFSGGJUIIABES-RKVPGOIHSA-N 388.472 -0.190 0 40 GBAB biogenic,in-vitro COc1ccc(C(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)cc1 262978970 TUTAIXWQIBHYPX-CQSZACIVSA-N 386.426 -0.118 0 40 GBAB COC(=O)CNC(=O)Cc1ccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1 44585293 XXLSEZTVRPIQMW-CQSZACIVSA-N 397.453 -0.119 0 40 GBAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)ccc21 72264776 VYCFPLJLJPGPOV-UHFFFAOYSA-N 389.455 -0.120 0 40 GBAB Cc1cc(C)nc(N2CCO[C@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 2056226038 IJFPHZYDDMEORT-PBHICJAKSA-N 396.469 -0.629 0 40 GBAB O=C(Nc1nc2c(ncn2[C@@H](CO)OC(CO)CO)c(=O)[nH]1)c1ccccc1 3623860 DJLLYQJZLBURJE-GFCCVEGCSA-N 389.368 -0.767 0 40 GBAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N[C@H]1CCS(=O)(=O)C1 5937590 UDKKIXQXHXTKOU-RWMBFGLXSA-N 398.437 -0.826 0 40 GBAB CNC(=O)[C@@H]1CNCCN1C(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 257332097 XVSSBCWIERETBQ-HNNXBMFYSA-N 382.486 -0.584 0 40 GBAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 5361167 JKZKZBYUEAJAJV-VXGBXAGGSA-N 391.428 -0.519 0 40 GBAB COC(=O)Cn1c(=O)c2c(nc3n(CC(=O)OC)c(C)c(C)n23)n(C)c1=O 10271976 RURYZZYLKYUYCO-UHFFFAOYSA-N 377.357 -0.888 0 40 GBAB COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 5615253 ZTPHBOCLTPHZHP-HAVGOBCSSA-N 375.278 -0.555 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)NC[C@H]1COc3ccccc3O1)c(=O)n2C 7988546 PHAPFWBTNBCVQA-NSHDSACASA-N 385.380 -0.610 0 40 GBAB O=C(c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)N1CCOCC1 12917701 QWJCHXDMZHKRSF-CYBMUJFWSA-N 388.467 -0.376 0 40 GBAB CC1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1 19715942 MSMZTDNALCUBSG-UHFFFAOYSA-N 380.536 -0.079 0 40 GBAB CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1 19798384 ORAOKBMXFHIVKI-UHFFFAOYSA-N 398.485 -0.283 0 40 GBAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 24481832 XHFINSHSTSEMTN-WOPDTQHZSA-N 385.442 -0.421 0 40 GBAB CN1C(=O)CO[C@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@@H]1c1ccc(F)cc1 96181640 MKFPHPCCPWZWFH-HOTGVXAUSA-N 399.444 -0.172 0 40 GBAB C[C@@H]1Oc2cc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)ccc2NC1=O 252506095 VXZVPCOJSFVMCZ-JTQLQIEISA-N 389.455 -0.328 0 40 GBAB CC(C)(C)OC(=O)N[C@@H](Cc1cn(CCF)nn1)C(=O)NS(C)(=O)=O 585139200 RRPPJMKHZSGNQU-JTQLQIEISA-N 379.414 -0.241 0 40 GBAB Cc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C3)nn12 1888903906 SUVGLQVQHMNTRW-CHWSQXEVSA-N 388.457 -0.077 0 40 GBAB CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 3027687 BYDVGCQSTQAWNN-CYBMUJFWSA-N 391.396 -0.046 0 40 GBAB O=C(CSc1nnnn1C1CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14093909 YISWKMFRVHXYFE-LBPRGKRZSA-N 386.503 -0.569 0 40 GBAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccco1)N1CCOCC1 22769548 DNCAKXWUBHYZSK-HNNXBMFYSA-N 392.456 -0.102 0 40 GBAB O=C([C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N1CCN(Cc2ccco2)CC1 32826678 MCASLUKXNSGRKU-LSDHHAIUSA-N 395.481 -0.041 0 40 GBAB COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)OCO2 105125149 UXMVAFPEDMEKSU-DGCLKSJQSA-N 377.397 -0.044 0 40 GBAB COCCN1C(=O)CN(C2CCN(C(=O)CN3C(=O)CCC3=O)CC2)C1=O 245180725 ZHWFMGNPRIBVHE-UHFFFAOYSA-N 380.401 -0.963 0 40 GBAB O=C(NCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1)c1cncc(O)c1 257241058 HWKUUHPOMUEIKE-IBGZPJMESA-N 392.456 -0.407 0 40 GBAB O=C(CCc1cccnc1)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 643913435 XJZCPGRGJCUEQK-HNBVOPMISA-N 396.484 -0.123 0 40 GBAB COc1cc2oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c2cc1OC 2118008 KAJPVEFTHSJMAG-UHFFFAOYSA-N 392.364 -0.022 0 40 GBAB biogenic C[C@@H](C(=O)Nc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1)n1cncn1 24583019 ZNMPTWUEKDZXGD-NSHDSACASA-N 383.368 -0.034 0 40 GBAB O=c1[nH]c(O)ncc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 33327127 JRABDRITCSEBAP-UHFFFAOYSA-N 394.409 -0.289 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O 575421006 HJYLRYHMECUJQZ-NEPJUHHUSA-N 378.472 -0.971 0 40 GBAB Cc1cn(C[C@H]2OC[C@@H](NC(=O)C3CCCCC3)[C@H](O)[C@@H]2O)c(=O)nc1O 2037976970 WSGVOZLDMXOCPG-APIJFGDWSA-N 381.429 -0.557 0 40 GBAB O=C(NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC1 3027664 CFDIVYDGPJVPIA-CQSZACIVSA-N 385.417 -0.042 0 40 GBAB O=C(NCCO)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1 4553922 OOJGLGVSBMOBOB-CQSZACIVSA-N 383.470 -0.155 0 40 GBAB CN(CC(=O)N1CCOCC1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O 8273999 LUTXCZXSFCEZBQ-UHFFFAOYSA-N 380.445 -0.052 0 40 GBAB CN1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2CCN1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C 9349939 BAUMTSPYONBXGL-NNYUYHANSA-N 394.436 -0.980 0 40 GBAB COc1ccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)cc1 20464728 FKWBBEDTANSSGZ-LTIDMASMSA-N 381.429 -0.362 0 40 GBAB biogenic,in-vitro COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC 3244024 ZXINRLCQNZFKHO-UHFFFAOYSA-N 377.353 -0.277 0 40 GBAB CCN(C(=O)CN1C(=O)N[C@@H](CCSC)C1=O)[C@@H]1CCS(=O)(=O)C1 3427604 ILWYDOLIIQFCSS-MNOVXSKESA-N 377.488 -0.305 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CN3CCOCC3)CC2)cc1 23653634 YYIBUZVANYPDAP-MRXNPFEDSA-N 399.513 -0.305 0 40 GBAB COc1cc2ncn(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)c2cc1OC 95474801 LYAWRGHPKXYPEB-JTQLQIEISA-N 381.410 -0.283 0 40 GBAB NCCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cnc4c(N)ncnc43)C2)c1 257217523 CZITWWCJHRZOIL-ZIAGYGMSSA-N 383.412 -0.196 0 40 GBAB CNS(=O)(=O)C[C@H]1CCCN(C(=O)N[C@H](C)C2(S(C)(=O)=O)CC2)C1 585123210 BFBZJNRTNTZQSV-NEPJUHHUSA-N 381.520 -0.077 0 40 GBAB Cc1c(S(=O)(=O)Nc2cnn(C)c2C(=O)NCc2cnn(C)c2)cnn1C 2804591 YSHOQOBQRJPCRJ-UHFFFAOYSA-N 392.445 -0.074 0 40 GBAB CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 9033930 JRZQXPYZEBBLPJ-RFBLXINOSA-N 390.341 -0.367 0 40 GBAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1C 252538102 MRDLPMYVJSHHBM-UHFFFAOYSA-N 386.455 -0.021 0 40 GBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1O 575425985 JZSLDDZQIWBLJH-VXGBXAGGSA-N 392.455 -0.568 0 40 GBAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 1875567 VGEHAJIMMYJNTR-YPMHNXCESA-N 399.473 -0.506 0 40 GBAB biogenic COCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022106 DIQKBRZOZFXDEA-PENAAAJCSA-N 377.372 -0.427 0 40 GBAB CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 21461709 PHPNGHQUHCDZCZ-AWEZNQCLSA-N 383.408 -0.250 0 40 GBAB C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 71808705 OGLDNVQCMWISOS-OCCSQVGLSA-N 397.453 -0.497 0 40 GBAB Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3nccn3C)[C@@H]2O)cc1 77264814 BGJPYKZBBJFVHY-INMHGKMJSA-N 380.470 -0.075 0 40 GBAB biogenic,in-vitro NCc1ccc(C(=O)N[C@@H]2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)cc1 257274422 NLAICMQFBAANCN-OCVGTWLNSA-N 397.439 -0.278 0 40 GBAB Cn1cncc1CN1CC[C@H]2[C@H](CC(=O)NC3CS(=O)(=O)C3)OC[C@H]2C1 585109448 PRLPOFYQZURDHJ-WQVCFCJDSA-N 382.486 -0.440 0 40 GBAB NCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(O)nc2=O)C1 257257515 KPYUVUDFWRAGSX-UWVGGRQHSA-N 375.223 -0.415 0 40 GBAB N=c1nc(O)n(C[C@H]2OC[C@@H](NC(=O)c3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1F 2037978040 NLNHXIVSQPQLGL-YIYPIFLZSA-N 396.350 -0.734 0 40 GBAB CN(Cc1cnn(C)c1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 24754258 RVRRNUSELDLOHF-UHFFFAOYSA-N 391.453 -0.187 0 40 GBAB CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)cc1 95627332 YSCICEYTNFLQFG-KBPBESRZSA-N 379.417 -0.686 0 40 GBAB O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500687 JFDNMLUPLXZXGV-VPJNGABYSA-N 388.413 -0.791 0 40 GBAB biogenic,in-vitro O=S1(=O)C[C@H](O)[C@@H](NCCNS(=O)(=O)c2cccc3cccnc23)C1 575426273 QBZOYAGRVRVEPH-STQMWFEESA-N 385.467 -0.739 0 40 GBAB Cn1cnc(S(=O)(=O)N[C@@H]2CCc3onc(CN4CC[C@@H](O)C4)c3C2)c1 2055734771 UMMZPXPFEZOJGQ-VXGBXAGGSA-N 381.458 -0.190 0 40 GBAB COc1ccccc1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 6371047 PPDCQJPRDBENQE-UHFFFAOYSA-N 386.364 -0.132 0 40 GBAB O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 7185357 OVJNXTSWSBDVAM-CYBMUJFWSA-N 397.453 -0.102 0 40 GBAB CS(=O)(=O)NCC(=O)N1CC(C(=O)N2CCN(c3ccccc3)CC2)C1 19748547 ZGVLOXQRMIBGPM-UHFFFAOYSA-N 380.470 -0.657 0 40 GBAB CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 22923301 XYJQPRITTJVREG-DAYGRLMNSA-N 390.488 -0.578 0 40 GBAB biogenic,in-vitro Cc1c(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cnn1C 40081189 APRUILSHNOQETB-STQMWFEESA-N 385.490 -0.160 0 40 GBAB O=S1(=O)CC[C@H](NC2CCN(CCN[C@@H]3CCS(=O)(=O)C3)CC2)C1 40177474 FWUFADWZRXOKRB-CABCVRRESA-N 379.548 -0.996 0 40 GBAB CC(C)N1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 225394728 BFXZXIKNTVQIQF-CABCVRRESA-N 378.473 -0.734 0 40 GBAB biogenic,in-vitro CN(CCO)[C@H]1[C@H](NC(=O)c2ccnn2C)C[C@@H](Oc2cccnc2)[C@@H]1O 257202486 AMCCLBRMPVJJIW-SIXLDLHFSA-N 375.429 -0.582 0 40 GBAB Cn1ccnc1[C@@]1(CNC(=O)c2ccc([C@@H]3CCC(=O)N3)cc2)NC(=O)NC1=O 1616034988 IOFIIDYZDRCGBL-ORAYPTAESA-N 396.407 -0.164 0 40 GBAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)N[C@@H]1CCS(=O)(=O)C1 7981459 YPBAPCCZYQIXGD-SNVBAGLBSA-N 396.343 -0.286 0 40 GBAB CC(=O)N1CCc2cc(NS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)ccc21 12560707 VYAFCUGPONISTC-UHFFFAOYSA-N 378.410 -0.206 0 40 GBAB CS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[nH]c(=O)c2C1 19572765 CKAHBDUDVFLGOD-FZMZJTMJSA-N 396.469 -0.418 0 40 GBAB CC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccncc1 101074986 JOBJVECBLDWRFY-CQSZACIVSA-N 383.286 -0.174 0 40 GBAB COC1(CC(=O)N2CCO[C@@]3(COCCN(CC(=O)N(C)C)C3)C2)CCC1 1565547961 UUOOPASGZFKNDC-LJQANCHMSA-N 383.489 -0.036 0 40 GBAB COCC(=O)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12 96243729 POGRRNLKURUEGK-CQSZACIVSA-N 378.429 -0.395 0 40 GBAB COC(=O)Cn1c(=O)c2c3c(sc2n(CC(N)=O)c1=O)COC(C)(C)C3 6759934 GTICCXPVNUWWAT-UHFFFAOYSA-N 381.410 -0.266 0 40 GBAB Cc1nc2ccccc2n1CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 12507309 JMMFXXYYMVHCBV-UHFFFAOYSA-N 395.423 -0.092 0 40 GBAB O=C(c1cccc(-n2cnnn2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14237392 QIUCVYOVIRFXEL-OAHLLOKOSA-N 376.442 -0.393 0 40 GBAB C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 16026492 KUMWGWASVPOGJW-OJEDBKEBSA-N 385.420 -0.033 0 40 GBAB biogenic O=C(NCCN1CCOCC1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 20744277 ZBCPQTWVKCCPAT-UHFFFAOYSA-N 396.469 -0.387 0 40 GBAB C[C@]1(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)CCS(=O)(=O)C1 22741163 AJUVWVKUJOYZMD-HNNXBMFYSA-N 385.467 -0.191 0 40 GBAB CC1=NN(CCN2CCOCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 22906429 GTOREKMZZSMMOL-GFCCVEGCSA-N 375.433 -0.477 0 40 GBAB CN1CCN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 30856405 OMWNQMZVTBKBCK-KRWDZBQOSA-N 396.513 -0.033 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@@H](CO)c2ccccc2)CC1 36569563 IUKRYYWMXIAMQG-HNNXBMFYSA-N 383.470 -0.280 0 40 GBAB CCN1CCN(c2nc3ncn(CC(=O)NCCOC)c(=O)c3s2)CC1 67225877 DRGZEAMELMCIPK-UHFFFAOYSA-N 380.474 -0.243 0 40 GBAB O=C(COc1ccc(-n2cccn2)nn1)NCc1ccnc(N2CCOCC2)n1 224223842 AZISWRBTBYZNHT-UHFFFAOYSA-N 396.411 -0.016 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CCN1C(C)=O 257255877 KJGDUJYBUCEVCQ-OAHLLOKOSA-N 381.454 -0.562 0 40 GBAB COC(=O)CN(CC(=O)OC)c1ccc(N(CC(=O)OC)CC(=O)OC)cc1 5400230 UEPUBPZLTDXJLB-UHFFFAOYSA-N 396.396 -0.009 0 40 GBAB CC(=O)OC[C@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 30835856 SKJOMNNMZRQLLM-KBNOKHGBSA-N 394.340 -0.557 0 40 GBAB Cn1c(N)c(C(=O)CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)n(C)c1=O 85879860 VUVBECACOAHFAU-NEPJUHHUSA-N 385.424 -0.870 0 40 GBAB biogenic O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)=C(O)[C@@H]12 247875314 STROWOOGLVSFQM-XGNMEODMSA-N 392.360 -0.644 0 40 GBAB COC(=O)c1cc(NC(=O)CN2CC[C@@H](CO)[C@H](O)C2)cc(C(=O)OC)c1 618900711 YOAKGHWWRXOPMD-XHDPSFHLSA-N 380.397 -0.127 0 40 GBAB Cc1nn(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 9956610 OEKSRPULBFEYGP-LBPRGKRZSA-N 392.503 -0.604 0 40 GBAB COC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 32879638 SOSLDIREMHDWPD-UHFFFAOYSA-N 384.458 -0.603 0 40 GBAB O=C(COc1ccc(-n2cccn2)nn1)NCc1nccc(N2CCOCC2)n1 224175319 TUPNJGGZQSNBQD-UHFFFAOYSA-N 396.411 -0.016 0 40 GBAB CN1CC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 8240405 UEYYTOQAEAISRL-UHFFFAOYSA-N 380.426 -0.587 0 40 GBAB Cn1c(=O)c2c(nc(NC[C@@H](O)CO)n2Cc2ccc(F)cc2)n(C)c1=O 13512251 QKHLISICIRKHGH-GFCCVEGCSA-N 377.376 -0.614 0 40 GBAB O=C(Cc1cc2ccccc2[nH]c1=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 40108819 WVHMSGFHSOARBJ-CQSZACIVSA-N 391.449 -0.120 0 40 GBAB O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccc(-n2cccn2)nn1 96097962 PUMGHKGNXBJLCX-UHFFFAOYSA-N 378.356 -0.770 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1 96344819 SFEGGIWPOVSPMF-CYBMUJFWSA-N 380.426 -0.769 0 40 GBAB COc1ccc(S(=O)(=O)N2CC(CN3C(=O)COC3=O)C2)cc1C(N)=O 575615775 HZVBDSUQXJWJCA-UHFFFAOYSA-N 383.382 -0.607 0 40 GBAB CS(=O)(=O)NC[C@@H]1COCCN1C(=O)c1ccc(Cn2cncn2)cc1 629576557 NHLPOHNUDGNHEE-OAHLLOKOSA-N 379.442 -0.283 0 40 GBAB Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4cccs4)[C@H](O)[C@@H]3O)c12 2037977996 GHXZRKFIZMASAB-MNUQUWEESA-N 390.425 -0.611 0 40 GBAB COC(=O)[C@@]1(OC(C)=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321760 RSBMFEQSAHFYEY-GUIRCDHDSA-N 376.314 -0.756 0 40 GBAB Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sccc2c1=O 20861811 DVVACEWGTIKQJU-UHFFFAOYSA-N 393.450 -0.050 0 40 GBAB CCOC(=O)Cc1csc(NC(=O)C[C@@H](NCCOCCO)C(=O)O)n1 65090376 HNAVEGQQQHTTHF-LLVKDONJSA-N 389.430 -0.371 0 40 GBAB COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)c3cnn(C)c3)C2)cc1 95443857 UKUDKVDBOHTOFM-UHFFFAOYSA-N 386.455 -0.220 0 40 GBAB O=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 390826742 BMAUHTQTNMLUAP-GFCCVEGCSA-N 386.405 -0.062 0 40 GBAB Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c3c(c(=O)oc2c1)CCC3 4073402 AAAACIDXVXFWLZ-IIZQIQNSSA-N 378.377 -0.231 0 40 GBAB biogenic CCS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(SC)ncnc21 5350816 FSUNBVQITZWPQR-RDROLGDGSA-N 390.487 -0.764 0 40 GBAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)CC[C@@H]1[C@@H]2C(=O)OC 104288270 FTIXWUBFTAXERU-ZAPGQXTCSA-N 386.353 -0.506 0 40 GBAB CN1CCO[C@@H](CNC(=O)N[C@H]2COC[C@H]2n2ccnn2)[C@@H]1c1cnn(C)c1 661152454 GQYPFANRAGULRE-FZKCQIBNSA-N 390.448 -0.677 0 40 GBAB CCCS(=O)(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)N2CCOCC2)CC1 2055745939 RWWRDMLQRNHGAH-UHFFFAOYSA-N 399.517 -0.313 0 40 GBAB CC(C)(C)OC(=O)[C@@H]1CCON1[C@@H]1O[C@H]([C@H](O)CO)[C@@H]2OC(C)(C)O[C@@H]21 1583563 HBSJFQZPUOSZSE-ZSOGLFGHSA-N 375.418 -0.068 0 40 GBAB N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 2129888 HPHAEHGEHPEJMM-GJZGRUSLSA-N 391.424 -0.161 0 40 GBAB biogenic O=C(CCCCCCCCC(=O)N(CCO)CCO)N(CCO)CCO 4538775 BYJCFKORXNIISK-UHFFFAOYSA-N 376.494 -0.266 0 40 GBAB O=C(C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCOCC1 14201855 NGZYJQFDOYAUAM-UHFFFAOYSA-N 381.454 -0.481 0 40 GBAB COC(=O)[C@@H](CO)NS(=O)(=O)c1cccc(C(=O)NCC(F)(F)F)c1 95461800 ADSPFACGLLMEPA-SNVBAGLBSA-N 384.332 -0.209 0 40 GBAB CC[C@]1(O)CCN(C(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)C1 548328121 PUUFQEGZCOZVRC-SFHVURJKSA-N 375.429 0.364 0 40 GBAB O=C(CN1CCCCCCC1=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 47913664 RLYJBRHEGMRPBJ-UHFFFAOYSA-N 394.472 -0.691 0 40 GBAB C[C@H](O)[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 12889392 VJGNJUZNNRXTBM-VZJVUDMVSA-N 375.381 -0.284 0 40 GBAB biogenic Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CC(=O)O)[C@@H]1CCS(=O)(=O)C1 13030301 GZIGAOQVKIKBRX-LLVKDONJSA-N 391.423 -0.044 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(Cc3ccccc3F)CC2)c(=O)n(C)c1=O 15330653 RDFYGSCTTJHJRJ-UHFFFAOYSA-N 396.444 -0.270 0 40 GBAB COC(=O)c1ccc2c(c1)S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)C2=O 24750358 KZJXJDFJUVRUNP-NSHDSACASA-N 382.394 -0.087 0 40 GBAB O=C1CN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CCN1 72326004 HCUVENNBOIALIZ-LJQANCHMSA-N 385.424 -0.491 0 40 GBAB CN1CCN(c2ccccc2NC(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)CC1 79046182 POKKYUVRYRZNBK-CQSZACIVSA-N 386.456 -0.387 0 40 GBAB NC(=O)NCC(=O)OCC(=O)Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl 3434664 FJSUZJXDYIMEEB-UHFFFAOYSA-N 399.212 -0.209 0 40 GBAB CNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(C)(=O)=O)CC1 26917433 FMWSDDGKSWATCC-INIZCTEOSA-N 394.497 -0.737 0 40 GBAB O=C(CN1CCN(CCS(=O)(=O)Oc2ccccc2)CC1)N1CCOCC1 39976575 BYXUVDYISSEUOR-UHFFFAOYSA-N 397.497 -0.128 0 40 GBAB Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC4CCOCC4)[C@@H](O)[C@H]3O2)cn1 225517251 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NC(=O)OC[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1Cl 77285383 RKWAMNXFHLRQGF-CBIHJVFNSA-N 391.760 -0.615 0 40 GBAB in-vitro C[C@H]1Oc2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)cc2NC1=O 227168374 LUBFVSKCCZIGJI-SNVBAGLBSA-N 389.455 -0.328 0 40 GBAB CC(=O)N1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)[C@@H](C(=O)N(C)C)C1 257326126 WVXQCSGRVSHNSG-MRXNPFEDSA-N 395.481 -0.220 0 40 GBAB Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n(N)c1=O 3372433 IDGWNXVCGAIQNU-UHFFFAOYSA-N 378.414 -0.670 0 40 GBAB Cn1c(=O)c2c(nc(NC[C@H](O)CO)n2Cc2ccc(F)cc2)n(C)c1=O 8642821 QKHLISICIRKHGH-LBPRGKRZSA-N 377.376 -0.614 0 40 GBAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@@H]1CCS(=O)(=O)C1 12551371 OYPSNCXGYNJRAU-UTUOFQBUSA-N 386.426 -0.992 0 40 GBAB CC1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1 13568791 ANUIFCNNAYUHMH-UHFFFAOYSA-N 396.535 -0.842 0 40 GBAB COCCCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228213 DJUQCNZTFDQOBN-UHFFFAOYSA-N 399.469 -0.524 0 40 GBAB Cc1cc(O)n2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)nc2n1 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40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 548026471 JGMPYOQYIQXOEF-JSGCOSHPSA-N 398.437 -0.264 0 40 GBAB CN1CCN(C[C@@H]2CC[C@@]3(COCCN(C(=O)c4ncn(C)n4)C3)O2)CC1 1614940800 XHMFKRTWKQGCFL-MAUKXSAKSA-N 378.477 -0.547 0 40 GBAB COCCOC[C@H](O)CN1C[C@H]2[C@H](NC(=O)[C@H](C)Cc3cnn(C)c3)[C@H]2C1 1615058346 OMYNCGBZMOJTMP-XABWRGDLSA-N 380.489 -0.331 0 40 GBAB O=C(N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O)c1cccc(F)c1F 1615121102 MGRHMXTTXWBIPB-HKCMKHECSA-N 397.334 -0.854 0 40 GBAB Cc1cc(O)cc(O)c1C(=O)OCC[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O 1772591529 DDDRPIFPLXBSSN-GHMZBOCLSA-N 398.368 -0.285 0 40 GBAB CCOC(=O)CNC(=O)CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C 11758058 PCWQGKHZSKTAGG-UHFFFAOYSA-N 381.414 -0.893 0 40 GBAB COC(=O)CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 12878143 KQXSIKIRMCFOGU-UHFFFAOYSA-N 398.485 -0.212 0 40 GBAB CN(C)S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(F)cc1 20245420 UBQYHDKVLGSIDY-UHFFFAOYSA-N 388.465 -0.113 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575422595 MADHOIRETJMSIJ-KGLIPLIRSA-N 377.484 -0.247 0 40 GBAB O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c2c1CCCC2 4064929 SJHMOBODHQGXRF-OGJJZOIMSA-N 378.377 -0.150 0 40 GBAB biogenic O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c2c1CCCC2 4073830 SJHMOBODHQGXRF-DIKXUDHVSA-N 378.377 -0.150 0 40 GBAB biogenic CC(=O)OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](OC(C)=O)[C@H]1OC(C)=O 105729562 SKJOMNNMZRQLLM-VFFTVRQLSA-N 394.340 -0.557 0 40 GBAB COC(=O)[C@@H]1CS[Sn]2(N1)N[C@H](C(=O)OC)CS2 196001372 XSYRQFZLZITXNF-QHTZZOMLSA-L 385.055 -0.822 0 40 GBAB C[C@H]1C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500804 MRPDHXXPDCVBPQ-BOEMTFIMSA-N 390.473 -0.704 0 40 GBAB endogenous,in-man CCn1c(O)nc2cc(C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)ccc2c1=O 563230385 XDOCWBXIAWKARM-NSHDSACASA-N 380.426 -0.114 0 40 GBAB COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1 575424865 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375.477 -0.498 0 40 GBAB CC(C)N(C)CC(=O)N1Cc2ncnn2C[C@@H](C(=O)N2CCN(C)CC2)C1 1614929542 CAFGYMVMFRGXRN-HNNXBMFYSA-N 377.493 -0.649 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1 4569467 LTIQLLYDSREFSX-LBPRGKRZSA-N 388.515 -0.305 0 40 GBAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC(=O)N[C@H]1CCS(=O)(=O)C1 8900862 GIXOCMXKHCCIMI-JTQLQIEISA-N 386.430 -0.746 0 40 GBAB COCC(=O)N[C@H]1CCCC[C@@]12CN(c1ccc3nn(C)c(=O)n3n1)CCO2 306137756 RFDLDPVFSZNZJN-SCLBCKFNSA-N 390.444 -0.291 0 40 GBAB CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)CN2Cc3ccccc3C2=O)CCO1 681944278 XDDLVVRNQKAQOM-HNNXBMFYSA-N 389.408 -0.197 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCO)c1 4569677 ZCRXSKNLJYWOJT-CQSZACIVSA-N 383.470 -0.319 0 40 GBAB COc1ccc([C@@H](CNC(=O)C(=O)NCCN(C)C)N2CCN(C)CC2)cc1 22778492 GUYVAPORVYKDTL-GOSISDBHSA-N 391.516 -0.222 0 40 GBAB COc1ccc(CC(=O)O[C@@H](C)C(N)=O)cc1S(=O)(=O)N1CCOCC1 4369306 PRDRSHUSOUAGIM-NSHDSACASA-N 386.426 -0.324 0 40 GBAB C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccccc1 5361051 XTCACCHHGYMUJF-GFCCVEGCSA-N 399.407 -0.318 0 40 GBAB C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1 25108322 XDLAOXNGXNXBCH-GHMZBOCLSA-N 392.437 -0.726 0 40 GBAB O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)=C(O)[C@H]12 36728547 STROWOOGLVSFQM-SNSTVFJHSA-N 392.360 -0.644 0 40 GBAB O=C(NCc1ccc(-n2cncn2)nc1)C1=CN2CCS(=O)(=O)N=C2C=C1 57997173 MMIAUVMWKOWICR-UHFFFAOYSA-N 385.409 -0.224 0 40 GBAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@H]3CCC(=O)NC3=O)cc(C(C)C)nc21 83836988 LHRKTKNOMNKXBI-JTQLQIEISA-N 387.396 -0.237 0 40 GBAB O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 216491363 ROVXWQGDNRXDQL-UHFFFAOYSA-N 397.497 -0.089 0 40 GBAB CCOC(=O)C1=C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@H]1CC 8724793 KRUBUCJVDZXHDN-VIFPVBQESA-N 390.400 -0.658 0 40 GBAB CC(C)=CCCC(=O)[C@@H](C1=Nc2nnc(N)n2C1=O)C1=NC(=O)c2nnc(N)n21 19879474 WQTTZGFOMNIZQH-QMMMGPOBSA-N 396.371 -0.207 0 40 GBAB Cc1nnnn1-c1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 72406030 FANADSHZOJXLQA-AWEZNQCLSA-N 390.469 -0.084 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@@H]1O 575426001 KINMLTDOZIXOJR-NEPJUHHUSA-N 382.891 -0.244 0 40 GBAB CNC(=O)CN1CCC2(CC=CC[C@H]3COCC[C@@H]3NC(=O)CNC2=O)CC1 1615525876 DZRFLUCOCDZGAT-HOTGVXAUSA-N 392.500 -0.198 0 40 GBAB NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1 4030357 XOHKSWJOBBJZRN-UHFFFAOYSA-N 376.373 -0.049 0 40 GBAB CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O 8643762 JVWXDBBGCGOEKX-HDEZJCGLSA-N 386.493 -0.825 0 40 GBAB biogenic,in-vitro C/C(Cl)=C\Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C 20390611 TZNCDNIABGOCRC-QDEBKDIKSA-N 382.852 -0.320 0 40 GBAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)NCc1ccc2c(c1)OCO2 22800290 AOJNTZGFZHILJQ-OAHLLOKOSA-N 395.481 -0.164 0 40 GBAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCN3CCOCC3)c2)CC1 62065930 YGWHLKCBKYPPKU-UHFFFAOYSA-N 396.513 -0.315 0 40 GBAB C[C@@]1(O)CCN(C(=O)[C@@H](N)CCCCN)C[C@H]1n1cnc2c(N)ncnc21 257211656 BZTCSYKVEZGNHN-XWCIJXRUSA-N 376.465 -0.611 0 40 GBAB CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(OC)ccc1OC 575421698 LIHKDMUHIQXFAB-NEPJUHHUSA-N 379.456 -0.128 0 40 GBAB CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cc3ccc(-n4cnnn4)cc3)C[C@@H]12 619224699 FUVFNEHUHOXLKD-ZNMIVQPWSA-N 377.426 -0.525 0 40 GBAB O=C(O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 643431485 MICCQRGUSRNWFK-MFKMUULPSA-N 384.385 -0.111 0 40 GBAB CSc1ncnc2c1ccn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 5462303 RDLNVHQUQZBWDF-HAYRHPOISA-N 377.315 -0.118 0 40 GBAB COc1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1OC 5944252 JNBHSHJGZSXHQC-UHFFFAOYSA-N 377.353 -0.277 0 40 GBAB CCOC(=O)C(NC(=O)NC(C(=O)OCC)C(=O)OCC)C(=O)OCC 5957076 JQQZRMIATFDHKP-UHFFFAOYSA-N 376.362 -0.725 0 40 GBAB Cc1nn(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 8884251 JFMUNQFWKRRADL-CQSZACIVSA-N 392.503 -0.556 0 40 GBAB O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1cnccn1 12445051 PBZBJHHFIGDTRP-UHFFFAOYSA-N 377.430 -0.852 0 40 GBAB CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H](C)C(C)=O)CC1 20026516 SWYDKPBZFBYUOJ-GFCCVEGCSA-N 376.461 -0.279 0 40 GBAB C[C@H](Cn1ccnc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 69816926 RMKJUIJMLQPDJW-CYBMUJFWSA-N 391.453 -0.178 0 40 GBAB C[C@H]1Oc2cc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)ccc2NC1=O 252506097 VXZVPCOJSFVMCZ-SNVBAGLBSA-N 389.455 -0.328 0 40 GBAB COCC(=O)NC[C@]1(O)COCCN(C(=O)c2ccc(NC(C)=O)cc2)C1 257230629 GDEDFZWZCYCSDP-GOSISDBHSA-N 379.413 -0.389 0 40 GBAB CCN1C[C@@H](C(=O)N2CCN(CCN(C)C)C(=O)C2)[C@H](c2cn(C)cn2)C1 1614995720 GJZWVYHHXRLODR-HZPDHXFCSA-N 376.505 -0.312 0 40 GBAB CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(S(=O)(=O)c2cccnc2)CC1 2055746227 CNNBTXMDHACYGD-UHFFFAOYSA-N 378.458 -0.382 0 40 GBAB COC(CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C)OC 11997700 XWBRPFMTTIZSOW-UHFFFAOYSA-N 392.455 -0.041 0 40 GBAB C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 1576274 FRTCNMCYVTWWKK-DOPJRALCSA-N 398.463 -0.021 0 40 GBAB Cc1cc(C)n2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2n1 3467446 BOVGVAIDRVZIRA-UHFFFAOYSA-N 375.414 -0.304 0 40 GBAB C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 7425850 ZJEVMAPFZAHTRK-NEPJUHHUSA-N 389.412 -0.344 0 40 GBAB O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCC[C@H](O)C3)CC2)Nc2ncccc21 19346612 PDIWVSUGIMOJDW-DJJJIMSYSA-N 387.440 -0.071 0 40 GBAB O=C([C@@H]1[C@H]2COC[C@H]21)N1CCOC[C@]2(CC[C@@H](Cn3ncccc3=O)O2)C1 1565549039 NWDWWMNGPGWNQZ-LSIDRNEPSA-N 375.425 -0.088 0 40 GBAB COc1ccc(CC(=O)O[C@H](C)C(N)=O)cc1S(=O)(=O)N1CCOCC1 4369312 PRDRSHUSOUAGIM-LLVKDONJSA-N 386.426 -0.324 0 40 GBAB O=C(CSc1nnnn1C1CC1)N1CCN(CC(=O)N2CCCC2)CC1 12600853 OZGFVDUOYAWCAW-UHFFFAOYSA-N 379.490 -0.133 0 40 GBAB O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCS(=O)(=O)C1 17837941 LEDGJAGDMYMEEY-NSHDSACASA-N 393.421 -0.298 0 40 GBAB C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12 44672480 DMJNNHOOLUXYBV-IXJGYNTHSA-N 383.470 -0.308 0 40 GBAB in-vitro O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253389386 JFDNMLUPLXZXGV-DPHHVHOLSA-N 388.413 -0.791 0 40 GBAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575423441 QEKCKSHHXJFLOJ-VXGBXAGGSA-N 377.440 -0.463 0 40 GBAB Cn1nccc1/C=C/C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 643551729 IFJRDHMPQZFOBO-QVSSZKNLSA-N 397.472 -0.704 0 40 GBAB O=C(NC1CCC1)c1nnc2n1C[C@@]1(CCN(C(=O)C3CC(O)C3)C1)OC2 1565553607 FYWLKKZOBKLKDN-LPSAFJIBSA-N 375.429 -0.167 0 40 GBAB C[C@]12CN(C(=O)[C@@H]3CCNC3=O)C[C@H]1CN(S(=O)(=O)c1cccnc1)C2 1616033113 LPQXOZQFUFKIPV-DXCKQFNASA-N 378.454 -0.313 0 40 GBAB CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664939 JRZQXPYZEBBLPJ-XFIYOXNOSA-N 390.341 -0.367 0 40 GBAB in-vitro COCCN1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 8994887 WJAWSOJHTWSPNI-DGBRYZOVSA-N 390.371 -0.932 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CN2CCOCC2)C[C@H](Cc2ccccn2)C1 72353567 CLGMVIQRYLYLFH-INIZCTEOSA-N 396.513 -0.324 0 40 GBAB Cn1cccc1C(=O)N1CC[C@]2(CC(C(=O)NCCN3CCOCC3)=NO2)C1 96225702 VAMZFPLDVHOGMB-IBGZPJMESA-N 389.456 -0.166 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 8755797 JOCZWQKARZPYJF-MNOVXSKESA-N 378.410 -0.659 0 40 GBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H]2SC1 8927234 IXUSDMGLUJZNFO-RISCZKNCSA-N 386.382 -0.457 0 40 GBAB biogenic COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCNC(=O)C1 29306503 STNRCMOCAJHFBX-UHFFFAOYSA-N 383.426 -0.570 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Br)cc2)O[C@H](CO)[C@@H](O)[C@H]1O 106382083 GXARGJWDSNIGDI-XHJNMGKDSA-N 376.203 -0.228 0 40 GBAB C[C@@H](NC(=O)N1CCC[C@@](O)(CC(=O)N(C)C)C1)C1(S(C)(=O)=O)CC1 644502758 PASPXASLEFVCJK-IUODEOHRSA-N 375.491 -0.033 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@@H]3C2)cn1 1549162746 VJVKQFYJEFGDGT-ZDUSSCGKSA-N 395.441 -0.764 0 40 GBAB Cc1ccn(-c2ccc(N3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)nn2)n1 1889139392 WCJKBCITLRZHEL-UHFFFAOYSA-N 382.428 -0.305 0 40 GBAB CCOC(=O)C1CCN(C(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)CC1 12891874 NZLIUMXBPHBVBO-QWHCGFSZSA-N 383.470 -0.032 0 40 GBAB biogenic CCOC(=O)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC)CC1 34132116 QJDXRSKWHUQSMQ-UHFFFAOYSA-N 378.433 -0.482 0 40 GBAB C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12 44675971 DMJNNHOOLUXYBV-HAVMIZHYSA-N 383.470 -0.308 0 40 GBAB CC(C)c1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575420466 IWOCWLUFXOLSCY-LSDHHAIUSA-N 376.500 -0.164 0 40 GBAB CCN(C(=O)CN1C(=O)N[C@H](CCSC)C1=O)[C@@H]1CCS(=O)(=O)C1 3427591 ILWYDOLIIQFCSS-GHMZBOCLSA-N 377.488 -0.305 0 40 GBAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N[C@@H]1CCS(=O)(=O)C1 3531254 HLBKBCAAHOUJNR-SJKOYZFVSA-N 377.422 -0.317 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20548851 DIQKBRZOZFXDEA-MYAGOPIHSA-N 377.372 -0.427 0 40 GBAB COC(=O)C[C@H]1C(=O)NCCN1CC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 20943895 UXMVAFPEDMEKSU-AAEUAGOBSA-N 377.397 -0.044 0 40 GBAB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 21739428 GUAMUMBCVOWCJA-BDAKNGLRSA-N 395.445 -0.805 0 40 GBAB CNC(=O)NC(=O)CCN1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 44073535 CWGIVVOLMHDNGH-UHFFFAOYSA-N 396.469 -0.084 0 40 GBAB C[C@]1(O)C[C@@H](O)CN(C(=O)CCCCN)C[C@@H]1n1cnc2c(N)ncnc21 257242244 IBQSCTYAMGDASC-PEBVRCNWSA-N 377.449 -0.577 0 40 GBAB CNC(=O)[C@H](NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)c1ccccc1 57984706 WYWAYCNWFAKSOM-CQSZACIVSA-N 381.392 -0.151 0 40 GBAB O=C(NCCn1nc(-n2ccnc2)ccc1=O)c1cccc(-n2cnnn2)c1 77196992 VXXWCEOPABHNRU-UHFFFAOYSA-N 377.368 -0.165 0 40 GBAB CCNC(=O)C[S@@](=O)c1cccc(NS(=O)(=O)N2CCOCC2)c1 585086388 PTLFNLAVDYUUHY-HSZRJFAPSA-N 375.472 -0.081 0 40 GBAB Cn1cc(S(=O)(=O)N2CCC(NC(=O)[C@@H]3CCNCC3(F)F)CC2)cn1 644018684 WSBAVIOBNCYZOP-ZDUSSCGKSA-N 391.444 -0.066 0 40 GBAB Cn1cnnc1N1CCN(C(=O)NC[C@@H]2CCCCN2S(C)(=O)=O)CC1 654562489 GVWIQSSGDSZFGJ-ZDUSSCGKSA-N 385.494 -0.539 0 40 GBAB C[C@H](OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)N1CCNC1=O 9494492 NKPKTEKHHDNXNE-VIFPVBQESA-N 381.366 -0.685 0 40 GBAB CN(C)c1nc(N)nc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)n1 16341334 AWGAPYJMYXXVKU-UHFFFAOYSA-N 379.446 -0.486 0 40 GBAB O=C(CN1CCN(C(=O)CN2CCOCC2)CC1)NC(=O)NC1CCCC1 32879830 YJQKLICURFMSSI-UHFFFAOYSA-N 381.477 -0.769 0 40 GBAB CN1CCC(C(=O)N2CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)CC1 643586612 YWCYVECAUDOLKN-BRSBDYLESA-N 388.505 -0.809 0 40 GBAB O=C(CN1CCN(c2cc(N3CCOCC3)ncn2)CC1)Nc1cnccn1 659950275 DNCAPHCQNUTRSR-UHFFFAOYSA-N 384.444 -0.136 0 40 GBAB Cc1cc(C(=O)N[C@@H]2CO[C@H](Cn3cc(C)c(O)nc3=O)[C@@H](O)[C@H]2O)c(C)o1 1615119919 QZQYGFKUJHKLFN-APIJFGDWSA-N 393.396 -0.614 0 40 GBAB CCS(=O)(=O)c1ccc(NCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 11040201 RJPWZZZMQBGHDD-UHFFFAOYSA-N 389.499 -0.004 0 40 GBAB CC(=O)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)cn23)n(C)c1=O 20062045 RKPSYUOOXIXTSD-UHFFFAOYSA-N 388.428 -0.621 0 40 GBAB C[C@]1(O)COC2(CCN(C(=O)CCCN)CC2)C[C@@H]1n1ccc(O)nc1=O 257324171 WNMXEEQCPJQVFO-GUYCJALGSA-N 380.445 -0.239 0 40 GBAB Nc1nc(SCc2cccnc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4707112 RSFBZYVVNXFJCK-LIBKGXAOSA-N 390.425 -0.293 0 40 GBAB COC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)O 8637304 STVROQNWFYTGOE-LBPRGKRZSA-N 395.368 -0.839 0 40 GBAB CC(=O)N[C@@]12CNCC[C@@H]1CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2 19713591 BARUILTWWAYAPS-CXAGYDPISA-N 381.454 -0.054 0 40 GBAB CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@H]2NCC[C@H]21 22923213 FIYFJHYMWTYJIY-FCEWJHQRSA-N 386.500 -0.329 0 40 GBAB biogenic,in-vitro Cn1cc([C@@H](NC(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)C(F)(F)F)cn1 626539106 CLSYQBIBIGYFDF-WDEREUQCSA-N 399.395 -0.017 0 40 GBAB Cc1cc(O)cc(O)c1C(=O)OCC[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O 1772591532 DDDRPIFPLXBSSN-WDEREUQCSA-N 398.368 -0.285 0 40 GBAB CC(C)(C)OC(=O)[C@@H]1CCON1[C@@H]1O[C@H]([C@H](O)CO)[C@H]2OC(C)(C)O[C@H]21 5518811 HBSJFQZPUOSZSE-YHBOFVJASA-N 375.418 -0.068 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C(=O)NC2CC2)n(C)c1=O 7064812 VWZNPCZURFUWPE-UHFFFAOYSA-N 396.407 -0.035 0 40 GBAB CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cn1 13960065 GVVSTSDXJKKBLX-XHDPSFHLSA-N 394.409 -0.182 0 40 GBAB CN(CCC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O 31501431 KNPUXTWHFSLCDT-SFYOKDCNSA-N 385.373 -0.575 0 40 GBAB in-man Cc1cc(C)nc(N2CCO[C@]3(CO[C@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 2056226041 IJFPHZYDDMEORT-YOEHRIQHSA-N 396.469 -0.629 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC1=C[C@H]2OC(=O)CC(C)=C2C=C1 4950136 MENWXWKPIZQEAC-MHMDBQTNSA-N 381.381 -0.968 0 40 GBAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)CC(=O)N1CCOCC1)C2=O 7473575 WNLXAOOFTVMIAI-ACJLOTCBSA-N 380.445 -0.196 0 40 GBAB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O 24244266 XLVXEZAWQKEIKF-MRXNPFEDSA-N 388.490 -0.163 0 40 GBAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCN3CCOCC3)C2=O)cc1 96231423 KEUQDUYLIGDYKK-INIZCTEOSA-N 390.440 -0.046 0 40 GBAB CO[C@H]1[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100393442 SDFKSBIHKMCMAO-JBQTUBNLSA-N 376.358 -0.243 0 40 GBAB biogenic,in-vitro CC(C)[C@H](N)C(=O)N(c1ccc(CO)cc1)[C@@H](CCCNC(N)=O)C(N)=O 145451603 POOAENLGZYPEFY-GJZGRUSLSA-N 379.461 -0.202 0 40 GBAB in-vitro CN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 5265530 GCHBQUKRGAXFHT-LLVKDONJSA-N 393.421 -0.346 0 40 GBAB Cn1cc(CCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cn1 58228029 PPYOZYDFGSBLTR-ZDUSSCGKSA-N 381.458 -0.366 0 40 GBAB O=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 1330321 YPTROAQNAORUSZ-UHFFFAOYSA-N 387.483 -0.066 0 40 GBAB CC(=O)N1CCN(C(=O)C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)CC1 36358049 VKEISDSKIXSDOP-UHFFFAOYSA-N 394.453 -0.144 0 40 GBAB COCCN1CCN(C[C@@]2(O)CN(C(=O)c3ccccc3)CC[C@@H]2O)CC1 585283124 CDGAKSZCZQJHFC-AZUAARDMSA-N 377.485 -0.112 0 40 GBAB CC(C)N(C)CC(=O)N1Cc2ncnn2C[C@H](C(=O)N2CCN(C)CC2)C1 1565549768 CAFGYMVMFRGXRN-OAHLLOKOSA-N 377.493 -0.649 0 40 GBAB Cc1cccc(C)c1OC[C@@H](C)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 77311401 RTYVKCPMNFIVIG-FHVJEIPNSA-N 399.396 -0.311 0 40 GBAB in-vitro Cn1ccnc1CN1CCc2nc3n(c(=O)c2C1)CCN(S(C)(=O)=O)CC3 306131618 KKDUOKRDPTUEMX-UHFFFAOYSA-N 392.485 -0.647 0 40 GBAB CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@@H](C(=O)O)C(C)(C)C)CC2)CC1 663086018 KUFYDUGTQHAPJS-ZDUSSCGKSA-N 390.506 -0.630 0 40 GBAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCNC1=O 9222553 MLIAEIVWBOCHNE-UHFFFAOYSA-N 396.425 -0.499 0 40 GBAB COc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1-n1cnnn1 19973453 ZWMWDRFKMODTMU-UHFFFAOYSA-N 382.446 -0.329 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O 575425518 FQKILYYYYVUZEN-VXGBXAGGSA-N 383.875 -0.211 0 40 GBAB O=C([C@H]1[C@H]2COC[C@H]21)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1 1565549038 NWDWWMNGPGWNQZ-LAVBSDLTSA-N 375.425 -0.088 0 40 GBAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)C1 22806685 AXAPXGMIIRDPEU-IYBDPMFKSA-N 391.516 -0.294 0 40 GBAB O=c1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccoc3c(O)c2o1 40934178 SZLNHCJQIHSOJX-BZSFSHPFSA-N 380.305 -0.577 0 40 GBAB biogenic CN(C)S(=O)(=O)N1CCOC[C@]2(CC[C@@H](CNC(=O)c3ccnnc3)O2)C1 2055794364 QFXLBTIVPBAGFA-HOCLYGCPSA-N 399.473 -0.737 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CCNC3=O)CC2)cc1 34868197 ADSKWTVCMKIWHK-CYBMUJFWSA-N 396.469 -0.058 0 40 GBAB Cn1cc(N2C[C@@]3(COCCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)OCC2=O)cn1 1565546771 KDYJQYYXFIKBPI-MMNPAVHPSA-N 376.413 -0.727 0 40 GBAB COCCNC(=O)C1(n2cccn2)CCN(C(=O)Cc2nc(C)no2)CC1 2055782256 WHKQULPSRKRHGY-UHFFFAOYSA-N 376.417 -0.102 0 40 GBAB CCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1 12506624 WXQRFUVAFHHCLR-QWRGUYRKSA-N 397.457 -0.970 0 40 GBAB COC(CNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)OC 36357181 IKKDBNXHRJEKAF-ZDUSSCGKSA-N 385.442 -0.699 0 40 GBAB C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1)C(N)=O 3840049 YFGACXYBOVKKHI-HKSFMPNISA-N 380.376 -0.642 0 40 GBAB biogenic,in-vitro COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]2O)cc1 8624368 SDSQWHUVRIBOQX-CIRFHOKZSA-N 395.456 -0.102 0 40 GBAB biogenic,in-vitro CS(=O)(=O)N1CCC(C(=O)NCc2nccc(N3CCOCC3)n2)CC1 224171120 XBMUQMKSOGEKMY-UHFFFAOYSA-N 383.474 -0.399 0 40 GBAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)S(=O)(=O)N(C)C 225961278 ZVPZELSOYGBLGK-UHFFFAOYSA-N 392.503 -0.078 0 40 GBAB COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)COc1ccccc1)C2 604381813 PPUICJFRRIKKNV-MRXNPFEDSA-N 389.452 -0.164 0 40 GBAB biogenic,in-vitro Cn1c(N2C[C@H]3CN(c4ncnc5c4cnn5C)C[C@@H]3C2)cc(=O)n(C)c1=O 1888879215 OPVSXURDQVXOEX-RYUDHWBXSA-N 382.428 -0.667 0 40 GBAB O=CN1CCN(C(=O)NCCCCCCNC(=O)N2CCN(C=O)CC2)CC1 19015571 OCRAVBSRDWRWMB-UHFFFAOYSA-N 396.492 -0.486 0 40 GBAB O=C(Cn1cncn1)N1CCO[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 19747153 FAICHVYQCWQLJQ-KRWDZBQOSA-N 384.440 -0.146 0 40 GBAB O=C(CN1CCOCC1)N1CCN(Cc2nnnn2Cc2ccccc2)CC1 21433898 RHDTVFBSYAEHKQ-UHFFFAOYSA-N 385.472 -0.302 0 40 GBAB COc1ccc(S(=O)(=O)NCCN[C@H]2CCS(=O)(=O)C2)c(OC)c1 575425729 HSLZRCZKECUVIM-NSHDSACASA-N 378.472 -0.241 0 40 GBAB CC[C@@H]1CN(C(=O)c2cc(C)n(C)n2)[C@H](CO)[C@@H]1CN1CCS(=O)(=O)CC1 1772595027 QTEBKVWLZUJJTE-BFYDXBDKSA-N 398.529 -0.082 0 40 GBAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(CCNS(C)(=O)=O)s1 21762149 FHRLYUTYOFOFKN-MRVPVSSYSA-N 377.444 -0.159 0 40 GBAB COCCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228193 OZTMHNCKAIPENQ-UHFFFAOYSA-N 385.442 -0.914 0 40 GBAB CC(C)n1c(C(=O)NCCN2CCOCC2)nc2c1CCN(S(C)(=O)=O)C2 96264915 ULKYRULRGSLOCF-UHFFFAOYSA-N 399.517 -0.156 0 40 GBAB O=C(CNS(=O)(=O)CCNS(=O)(=O)c1ccccc1)NC1CCCC1 675629773 AMQBSXUJEBBEAK-UHFFFAOYSA-N 389.499 -0.057 0 40 GBAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 1875566 VGEHAJIMMYJNTR-AAEUAGOBSA-N 399.473 -0.506 0 40 GBAB biogenic CNC(=O)CNC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 7875235 NNZIJBFIMXXQDW-UHFFFAOYSA-N 376.413 -0.072 0 40 GBAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1 9612499 DYJQYRXYEZGRAQ-UHFFFAOYSA-N 396.381 -0.891 0 40 GBAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)C(=O)NC(N)=O 10899692 QYZQWGYRSUJVEV-YFKPBYRVSA-N 383.304 -0.491 0 40 GBAB CNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(C)(=O)=O)CC1 26917435 FMWSDDGKSWATCC-MRXNPFEDSA-N 394.497 -0.737 0 40 GBAB CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@H]3CCc4cncn4C3)CC2)CC1 572789661 UIYDRMQOWIOTBT-HNNXBMFYSA-N 396.517 -0.918 0 40 GBAB Cc1cncc(CN2CCO[C@@]3(CO[C@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 585102132 AENMZRLGBUBGRN-DOTOQJQBSA-N 396.469 -0.942 0 40 GBAB O=C(NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O)OCc1ccccc1 1617939 UFVKJRZLPWTALB-UHFFFAOYSA-N 376.369 -0.815 0 40 GBAB CCc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 4138926 RKDSYRMDRIXJKQ-JTQLQIEISA-N 393.469 -0.023 0 40 GBAB NCc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1 257298483 RLWDPHPFFPDICL-RRCSTGOVSA-N 397.439 -0.278 0 40 GBAB O=C(NCCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 9577598 CJVDBJMKNNJAMQ-LLVKDONJSA-N 391.471 -0.900 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCc2nc(-c3cc[nH]c(=O)c3)no2)CC1 225801526 IITABCICPZUGQB-UHFFFAOYSA-N 381.414 -0.287 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C 575421959 JVZSNIILWBMMKS-CHWSQXEVSA-N 391.467 -0.155 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(c3cnccn3)C2)C1 585101094 CSUUBQRJRUKFRL-LRDDRELGSA-N 379.442 -0.105 0 40 GBAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(N)=O 12558108 ZIMBNAQAYOEBGU-NSHDSACASA-N 385.442 -0.196 0 40 GBAB CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 16022267 CJRJKVFAPVPGOC-QLNBYLSMSA-N 387.436 -0.003 0 40 GBAB COc1ccc(S(=O)(=O)N(C)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575426546 VLQNKJBESDYKHY-OLZOCXBDSA-N 392.455 -0.568 0 40 GBAB Cn1cc(C(=O)N[C@@H]2CCO[C@]3(CCN(C(=O)CCS(C)(=O)=O)C3)C2)cn1 2055830174 DBCFZAPQNNLWTD-RHSMWYFYSA-N 398.485 -0.265 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 4357281 DLUABEMFMGYSSI-AWEZNQCLSA-N 385.442 -0.698 0 40 GBAB COCCCNC(=O)CN(C)C(=O)CN(C)S(=O)(=O)c1cccs1 54538417 JQLYGHCDAVKPFU-UHFFFAOYSA-N 377.488 -0.020 0 40 GBAB CC(=O)O[C@@H]1CO[C@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4823841 LJUSHLYDDSZMCI-VSBTWAGUSA-N 393.356 -0.268 0 40 GBAB NC(=O)NCCC[C@@H](NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)O 13570648 RVUBUJKUMMZDGJ-LLVKDONJSA-N 377.357 -0.880 0 40 GBAB biogenic C[C@H](O)CC[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C 35455117 GQUCOZSVXCLPKQ-XWUDTEIXSA-N 392.489 -0.623 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2ccc(C(=O)NCCNC(=O)c3cccs3)nc2n(C)c1=O 40145531 GYHVJEVBNYSVGF-UHFFFAOYSA-N 387.421 -0.147 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCO[C@@H]2[C@@H](CNC(=O)c3cnccn3)CC[C@H]21 2055729628 AOODUGXOWFMGQJ-XNRPHZJLSA-N 396.469 -0.353 0 40 GBAB CC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12 22047607 DRKQFNYKSNWOTC-RNGZQALNSA-N 394.380 -0.883 0 40 GBAB in-vitro CCOCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C 22923835 ZVRGVYNNVSRCHX-UHFFFAOYSA-N 378.477 -0.392 0 40 GBAB CCO[C@@]1(C)O[C@@H]2[C@H](O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(N)=O)O1 5707070 KEJNHCVQKQMVNT-RUMBQMOCSA-N 377.346 -0.204 0 40 GBAB CCCn1c(N)c(C(=O)COC(=O)c2cccnc2-n2cncn2)c(=O)[nH]c1=O 12985898 YBIMHMMZIYATBL-UHFFFAOYSA-N 399.367 -0.456 0 40 GBAB C[C@H](O)CC[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)CC1(C)C 105153588 GQUCOZSVXCLPKQ-PECHDUMNSA-N 392.489 -0.623 0 40 GBAB biogenic,in-vitro CC(C)[C@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O 643554813 BMWREQQZLCMYCF-SWLSCSKDSA-N 377.397 -0.091 0 40 GBAB O=C(N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O)c1ccc(F)cc1 1615121864 OYAWCQPNKZUHRX-RJZRQDKASA-N 379.344 -0.993 0 40 GBAB NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)O 2362773229 VTNIYGWUJGYDBH-KBPBESRZSA-N 387.373 -0.068 0 40 GBAB Cc1ccc(OC[C@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1 5461026 VIOMEDYMZQYAHC-GFCCVEGCSA-N 389.412 -0.424 0 40 GBAB Cc1cc(C(=O)N2CC3(C2)CS(=O)(=O)[C@@H](CN2CCOCC2)CO3)no1 2332242968 PEXURHAWBMGIHT-ZDUSSCGKSA-N 385.442 -0.677 0 40 GBAB CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 4338689 CFVVMNCOCNRCDB-LBPRGKRZSA-N 377.369 -0.436 0 40 GBAB C[C@@]1(O)CCN(C(=O)[C@@H](N)CCC(=O)O)C[C@H]1n1cnc2c(N)ncnc21 257212404 CDGSPUKBMZTSGQ-YNHOBRIKSA-N 377.405 -0.875 0 40 GBAB CS(=O)(=O)N1CCN(CCNC(=O)Cn2c(=O)oc3ccccc32)CC1 38680453 AYGYNXJZEDNSNR-UHFFFAOYSA-N 382.442 -0.712 0 40 GBAB CC(=O)N[C@H]1[C@H](Oc2ccc3oc(=O)sc3c2C)O[C@@H](CO)[C@@H](O)[C@H]1O 62725299 PEEDDTLUTOOVLG-IHWVXMPCSA-N 385.394 -0.515 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1C 575420846 FQSUQYHSQARDQF-ZIAGYGMSSA-N 377.484 -0.166 0 40 GBAB CN(CC(=O)CN(C)[C@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 575424072 RQZSLWOHXOGLBL-GASCZTMLSA-N 380.532 -0.427 0 40 GBAB CC(=O)OCN(C)c1nc(N(C)COC(C)=O)nc(N(C)COC(C)=O)n1 1617536 HYERXYWMMOISJX-UHFFFAOYSA-N 384.393 -0.258 0 40 GBAB CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2C(N)=O)C1 4275140 MHESQHZMIFMMQM-UHFFFAOYSA-N 378.410 -0.161 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8602524 LPTITAGPBXDDGR-NPJQDHAYSA-N 390.341 -0.367 0 40 GBAB in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccnn3C)[C@@H]2SC1 17077703 ZOSLMEHZQDEBDF-HZMBPMFUSA-N 380.382 -0.665 0 40 GBAB Cn1cc(S(=O)(=O)NC2CCN(C(=O)c3ccoc3)CC2)c(=O)n(C)c1=O 24440348 FEJXYQMPZHQCLC-UHFFFAOYSA-N 396.425 -0.740 0 40 GBAB Cc1c(C)[n+]([O-])c([C@@H](c2ccsc2)C2C(=O)NC(=O)NC2=O)n1CCO 524732793 NYKYEPLOAIBDRA-NSHDSACASA-N 378.410 -0.094 0 40 GBAB NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc12 575426061 LSOYZWWSJFUAAC-OLZOCXBDSA-N 385.467 -0.658 0 40 GBAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccccc1 20800240 ALUGAHPCEWHRLF-GFCCVEGCSA-N 390.425 -0.356 0 40 GBAB CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1 97046585 DOBZYUPNCNLSGX-UHFFFAOYSA-N 396.469 -0.335 0 40 GBAB CC(C)CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 4337109 SFHKITSMMBPOKI-LLVKDONJSA-N 375.472 -0.017 0 40 GBAB CC(=O)O[C@H]1CO[C@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4823843 LJUSHLYDDSZMCI-XQCUEUFKSA-N 393.356 -0.268 0 40 GBAB C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(S(N)(=O)=O)cc1 8751074 JLISWTYKIUPKFO-JTQLQIEISA-N 390.425 -0.345 0 40 GBAB COc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 13230627 XMRQMWQPPUMREA-VIFPVBQESA-N 376.373 -0.843 0 40 GBAB CC(C)[C@H](C)NC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21 69741318 BIBGEKMKZAWBER-JTQLQIEISA-N 392.441 -0.174 0 40 GBAB CN(C)c1ncc(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cn1 89326965 DTEDYJXDMQIVAH-UHFFFAOYSA-N 399.477 -0.731 0 40 GBAB OC[C@@H]1O[C@H](n2c(OCc3ccccc3)nc3c(O)nc(O)nc32)[C@H](O)[C@H]1O 253529593 VEPFANMEAWRAIX-BTABJRDXSA-N 390.352 -0.572 0 40 GBAB CN1CCN(C[C@@H]2CC3(CCN(C(=O)c4ncnn4C)CC3)CO2)CC1=O 585104526 PWZHNCIVBQNROU-AWEZNQCLSA-N 376.461 -0.400 0 40 GBAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCNC(=O)[C@H]2[C@@H]3C(=O)OC)cc1 35747038 FRPDLBDJRCTWPR-YJNKXOJESA-N 387.392 -0.454 0 40 GBAB COC(=O)[C@H]1C[C@H](O)CN(C(=O)CCC(=O)Nc2ccc3nc(O)[nH]c3n2)C1 592934230 CTKBXFOQDFJIHC-UWVGGRQHSA-N 391.384 -0.235 0 40 GBAB CC(C)NC(=O)c1nnc2n1C[C@]1(CCN(C(=O)CCS(C)(=O)=O)C1)OC2 1614934994 SPQXJVILHJNVBH-MRXNPFEDSA-N 399.473 -0.648 0 40 GBAB Cc1nc(N2CCOCC2)cc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 1889128210 VYXFXRUXZJGLRE-UHFFFAOYSA-N 390.488 -0.398 0 40 GBAB CCCn1c(N)c(C(=O)COC(=O)c2ccc(OC)nc2)c(=O)n(C)c1=O 16699115 USENICYPHCBMGQ-UHFFFAOYSA-N 376.369 -0.018 0 40 GBAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14242138 ZHHODNYUNTXXMQ-OAHLLOKOSA-N 376.442 -0.393 0 40 GBAB CS(=O)(=O)CC1(CC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)CC1 72309501 AWMZSOFWCNXIRQ-UHFFFAOYSA-N 387.502 -0.796 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N2CCc3ccccc32)n(C)c1=O 2635140 JDJFZCUNZFJTOQ-UHFFFAOYSA-N 397.391 -0.434 0 40 GBAB CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCC(C(N)=O)CC2)nn1 8299761 XMTYQKRCPNDZHJ-OIISXLGYSA-N 389.504 -0.568 0 40 GBAB biogenic,in-vitro Cn1cc(S(=O)(=O)N2CCc3ccccc3[C@@H]2C(=O)O)c(=O)n(C)c1=O 620315826 IHURMMKLVDMUHS-CYBMUJFWSA-N 379.394 -0.543 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCO[C@H]2[C@@H]1CC[C@@H]2CNC(=O)c1cnccn1 2055729626 AOODUGXOWFMGQJ-IVMMDQJWSA-N 396.469 -0.353 0 40 GBAB CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1ncc(=O)[nH]c1=S 11691710 WWNGRXMBPRJWRM-FOUMNBMASA-N 387.370 -0.375 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1 23652661 SAWPSXUBUXPTOG-KRWDZBQOSA-N 383.514 -0.006 0 40 GBAB COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1 36389976 XYWAHTGGUYJCTP-UHFFFAOYSA-N 378.433 -0.626 0 40 GBAB Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3274974 HROTWQJQXPIQRQ-UHFFFAOYSA-N 387.425 -0.075 0 40 GBAB CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 8425283 CNBMQRZBQRJSRK-GFCCVEGCSA-N 399.407 -0.268 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(CCCC(=O)NC(N)=O)CC2)cc1 48345107 OOAKQMKJKJHVEZ-UHFFFAOYSA-N 384.458 -0.023 0 40 GBAB NS(=O)(=O)NC[C@H]1CCCN(C(=O)Cc2ccc(-n3cnnn3)cc2)C1 523529527 YUFVSHRRQAGGBA-CYBMUJFWSA-N 379.446 -0.764 0 40 GBAB Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O 4271614 CPJVWRDFFLMSBB-UHFFFAOYSA-N 379.442 -0.823 0 40 GBAB CS(=O)(=O)N1CCN(CCNC(=O)NC[C@@H]2Cc3ccccc3O2)CC1 58440485 TWNLSHTWJXKNRN-HNNXBMFYSA-N 382.486 -0.134 0 40 GBAB CNC(=O)[C@@H]1CN(C(=O)CCNS(=O)(=O)c2ccc(OC)cc2)CCN1C 257336270 YNSLZTNYUHOFFQ-HNNXBMFYSA-N 398.485 -0.748 0 40 GBAB O=S1(=O)C[C@@H](O)[C@H](N(CCO)S(=O)(=O)c2ccc3ccccc3c2)C1 575423878 SFZJVPAQNWNCMB-HZPDHXFCSA-N 385.463 -0.019 0 40 GBAB Cn1c(CNC(=O)CNC(=O)COc2ccc(Cl)cc2)cc(=O)n(C)c1=O 6669802 ROKCLEABPQRVDU-UHFFFAOYSA-N 394.815 -0.451 0 40 GBAB O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)N1CCOCC1 8848852 SYUSJGQGZWFWJN-UHFFFAOYSA-N 375.360 -0.445 0 40 GBAB CC1(C)N=C(O)N(C[C@H](O)CN2CCN(CC(=O)N3CCCC3)CC2)C1=O 71279636 CJJNEMGRCYOCDQ-CQSZACIVSA-N 381.477 -0.878 0 40 GBAB O=C1CN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CCN1 72326157 WCKMRXCILKGECO-IBGZPJMESA-N 386.408 -0.524 0 40 GBAB COc1ccc2cnn(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)c2c1OC 79485388 PFPPSMDQDDWZJY-LLVKDONJSA-N 381.410 -0.283 0 40 GBAB CN(C)c1cnnc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)c1 224310955 YFSJHFYBAZJFAA-UHFFFAOYSA-N 396.517 -0.137 0 40 GBAB CCS(=O)(=O)CCN1Cc2ccnn2[C@@H](CNS(=O)(=O)C2CC2)C1 253494488 XRXQTWLYDLVZDS-ZDUSSCGKSA-N 376.504 -0.244 0 40 GBAB CN1CCN(c2cc(N3CCC([C@H](O)C(=O)NC4CC4)CC3)ncn2)CC1=O 585085227 VKZDDLZAXRDMIV-SFHVURJKSA-N 388.472 -0.389 0 40 GBAB Cn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)ccc1=O 14110101 CMIPCLLOEMPEJS-UHFFFAOYSA-N 394.409 -0.241 0 40 GBAB Cc1nnnn1-c1ccccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 72406029 FANADSHZOJXLQA-CQSZACIVSA-N 390.469 -0.084 0 40 GBAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)OC)[C@@H]2C(=O)NCCN32)cc1 101472693 FRPDLBDJRCTWPR-BARDWOONSA-N 387.392 -0.454 0 40 GBAB C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](CO)C(=O)N1 643560157 NEJWHBYDOTVZGS-DRZSPHRISA-N 393.396 -0.976 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 22067077 GCVZNVTXNUTBFB-XQCUEUFKSA-N 393.356 -0.268 0 40 GBAB biogenic CCOC(=O)N1CCC(O)(CN2C[C@@H]3OCC(=O)N(CCOC)[C@H]3C2)CC1 585283265 MQYQQSPLDYGDOR-GJZGRUSLSA-N 385.461 -0.472 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(C=O)CC1 13596061 ZNMJJNJZUYZJER-UHFFFAOYSA-N 381.454 -0.070 0 40 GBAB NS(=O)(=O)c1ccc(CNC(=S)N[C@H](Cc2c[nH]cn2)C(=O)O)cc1 16401528 QWQUVNPCFXUMTB-GFCCVEGCSA-N 383.455 -0.283 0 40 GBAB O=C(CN1CCN(C(=O)CCN2C(=O)CCC2=O)CC1)NCc1ccccc1 21133748 SYWXYVZDLCCBNK-UHFFFAOYSA-N 386.452 -0.014 0 40 GBAB O=CN1CCN(C(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)CC1 32091413 BHUFROGTCCRUSV-OAHLLOKOSA-N 394.453 -0.091 0 40 GBAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(c2cc(-n3cncn3)ncn2)CC1 96123979 SCDSFYPQKHNAHK-CYBMUJFWSA-N 391.457 -0.423 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@H]2Cc3ccccc3O2)CCO1 262979999 TZMOTCLNQMPZPK-UKRRQHHQSA-N 398.437 -0.436 0 40 GBAB COc1ccc(C(=O)CN(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1OC 575421928 JIJBFLVQACPLEK-KBPBESRZSA-N 387.454 -0.271 0 40 GBAB CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(OC)cc1 575426634 XFSOYIYGMXSOJN-STQMWFEESA-N 392.455 -0.115 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022037 BGYYNXORXNANIB-UKJHCGGJSA-N 391.399 -0.037 0 40 GBAB CN(C)c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cn1 28897628 DNYNWWWKSSGZKW-CQSZACIVSA-N 380.470 -0.133 0 40 GBAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32765332 FJUYGOUIOAXYNM-MWLCHTKSSA-N 378.410 -0.170 0 40 GBAB COC(=O)CNC(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O 44900837 XIKFBFNORYLZIN-UHFFFAOYSA-N 385.424 -0.141 0 40 GBAB NCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 96034819 IQXCHVHWNHSNMT-UHFFFAOYSA-N 397.465 -0.464 0 40 GBAB COCCN1C(=O)/C(=C(\C)NCC(C)(C)N2CCOCC2)C(=O)NC1=S 105209806 WYVHTTNZMDRKFF-OUKQBFOZSA-N 384.502 -0.150 0 40 GBAB CCc1cccc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 105351928 CJRJKVFAPVPGOC-XGYURREPSA-N 387.436 -0.003 0 40 GBAB CCc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1 575420381 GZKIEFVXCYDFFP-KGLIPLIRSA-N 377.484 -0.220 0 40 GBAB COc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 627238 XMRQMWQPPUMREA-SECBINFHSA-N 376.373 -0.843 0 40 GBAB CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)[C@H]1CCS(=O)(=O)C1 12685355 BOXRGSZKYWJDNS-LBPRGKRZSA-N 385.442 -0.202 0 40 GBAB O=C(N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)C1(n2cnnn2)CCCCC1 61721163 AFPOAJMLSIHGMH-CQSZACIVSA-N 382.490 -0.336 0 40 GBAB O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1ccc(=O)[nH]c1 12445043 ZFEHBDIKJAMKTG-UHFFFAOYSA-N 392.441 -0.953 0 40 GBAB O=c1cc(C(F)(F)F)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 39946833 WXZJYRMHQCZVKG-TVKJYDDYSA-N 392.282 -0.010 0 40 GBAB in-vitro CC(C)CCn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952525 NAEOLGFSHVDMGI-UHFFFAOYSA-N 377.449 -0.923 0 40 GBAB Cn1ccc(=NC(=O)C2(n3ccnc3)CCN(C(=O)CS(C)(=O)=O)CC2)[nH]1 2055713772 JVGNSMDMDLPYIE-UHFFFAOYSA-N 394.457 -0.961 0 40 GBAB CN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 5265542 GCHBQUKRGAXFHT-NSHDSACASA-N 393.421 -0.346 0 40 GBAB COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@@H](O)[C@H]1O 8624376 MVFFRLFYJFOXQU-UQTKTIGESA-N 382.413 -0.474 0 40 GBAB biogenic,in-vitro COCCNS(=O)(=O)c1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 12779391 RNSKUBUTSHQROU-ZDUSSCGKSA-N 390.483 -0.130 0 40 GBAB CCCn1c(N)c(C(=O)CN2CCN(Cc3cc(C)on3)CC2)c(=O)[nH]c1=O 32759789 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CN(C)S(=O)(=O)c1ccc(C(=O)NCCNC(=O)c2nonc2N)cc1 12413993 MZHAQPCPEJGCOU-UHFFFAOYSA-N 382.402 -0.938 0 40 GBAB COc1ccc(-n2nnc(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)n2)cc1 77100325 GNQZERXDGGJUJP-UHFFFAOYSA-N 392.441 -0.079 0 40 GBAB CC(C)(C)n1cc(CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)nn1 483258796 CFWDITUXFWBGOZ-CQSZACIVSA-N 398.533 -0.546 0 40 GBAB CN1CCN(S(=O)(=O)N2CCN(c3nc(N)c4ccccc4n3)CC2)CC1 535720931 AKVGATATUNIQBE-UHFFFAOYSA-N 391.501 -0.174 0 40 GBAB CC(=O)N1CCN(C[C@@]2(O)CCN(C(=O)Cc3ccccc3)C[C@@H]2O)CC1 585289060 CQCIALRHWADKFG-ICSRJNTNSA-N 375.469 -0.283 0 40 GBAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)N1CCOCC1 922594 LLGWVAHHBPPPKL-UHFFFAOYSA-N 390.483 -0.147 0 40 GBAB NS(=O)(=O)c1ccc(NC2=NC(=O)[C@H](CC(=O)NCC(=O)O)S2)cc1 2671222 NFMBWUFCGGUFAE-VIFPVBQESA-N 386.411 -0.665 0 40 GBAB Cn1c(=O)c2c(nc(N3CCNCC3)n2C[C@@H](O)c2ccccc2)n(C)c1=O 2701986 APVZZUCDHIVCBK-CQSZACIVSA-N 384.440 -0.423 0 40 GBAB O=C(CNC(=O)NC[C@@H]1COc2ccccc2O1)N[C@@H]1CCS(=O)(=O)C1 40149938 ZCVWPFKBTPRARQ-VXGBXAGGSA-N 383.426 -0.571 0 40 GBAB C[C@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500866 QFTPTUOKFIIFJH-BDHXPIGVSA-N 388.457 -0.496 0 40 GBAB endogenous,in-man CCN(C(=O)CN1C(=O)N[C@H](CCSC)C1=O)[C@H]1CCS(=O)(=O)C1 6085206 ILWYDOLIIQFCSS-WDEREUQCSA-N 377.488 -0.305 0 40 GBAB Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15403075 ALVIGHQAJLWIFK-UHFFFAOYSA-N 396.498 -0.024 0 40 GBAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1)N1CCOCC1 20465210 GYLZZBMVPKKJFD-YDZRNGNQSA-N 391.468 -0.424 0 40 GBAB biogenic,in-vitro COCCOCCOCCOCCOCCOCCOCCOCC(=O)O 112984570 VZTUXIWJLBRXQW-UHFFFAOYSA-N 398.449 -0.166 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)[C@@H]1CS(=O)(=O)C[C@@H]1O 575426033 LAOVULDYPLUARB-MNOVXSKESA-N 397.858 -0.118 0 40 GBAB Cc1ccc(SCc2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1 5663047 BKVLYCMVGJHIAQ-NHIYQJMISA-N 380.422 -0.251 0 40 GBAB O=C(Cn1c(=O)oc2ccccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14240643 SJIBHCRFXMOJSK-ZDUSSCGKSA-N 379.438 -0.074 0 40 GBAB COc1ccccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(N)=O)CC2)[C@H]1O 20463905 OTJXQFMBNPAKPM-YFYQMDMQSA-N 391.468 -0.165 0 40 GBAB biogenic,in-vitro Cc1nn(CC(C)C)c(C)c1NC(=O)C(=O)NC[C@@H](O)CN1CCOCC1 49543931 ODDNGGNAPRRIOL-OAHLLOKOSA-N 381.477 -0.096 0 40 GBAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O 257231933 GITSVELNJGEONS-VQSQSKOLSA-N 393.400 -0.426 0 40 GBAB CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc2c(c1)OCO2 408545776 OEONXFCRHRCZKE-UHFFFAOYSA-N 383.426 -0.095 0 40 GBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 12983867 GVXXVMPOGBGYOW-ILXRZTDVSA-N 397.497 -0.302 0 40 GBAB CC(C)(C)NC(=O)CN1CCN(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1 22934255 DGFISPABQKTNEN-KRWDZBQOSA-N 388.534 -0.788 0 40 GBAB O=C(CSc1c[nH]nn1)Nc1nonc1NC(=O)CSc1cn[nH]n1 35163851 JEUILKAXLFKVSU-UHFFFAOYSA-N 382.391 -0.233 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2C)O[C@H](CO)[C@@H](O)[C@@H]1O 253476040 PEEDDTLUTOOVLG-WPLOAARJSA-N 385.394 -0.515 0 40 GBAB O=C1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1 1712920033 AURLALISBVYKCJ-NSHDSACASA-N 378.824 -0.285 0 40 GBAB C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 20758733 KUMWGWASVPOGJW-XXKAZBDUSA-N 385.420 -0.033 0 40 GBAB biogenic NC(=O)c1ccccc1OCc1noc(C(=O)NCCN2CCOCC2)n1 36359485 PNAXGZBWPXRRGO-UHFFFAOYSA-N 375.385 -0.191 0 40 GBAB Cn1c(=O)c2c(ncn2CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n(C)c1=O 135661956 RGFYJVPOOIFGSG-QWHCGFSZSA-N 382.424 -0.328 0 40 GBAB Nc1nc(SCc2ccccn2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4705717 HXUKVSGGBZUOKA-AYIJCJCZSA-N 390.425 -0.293 0 40 GBAB CC(=O)OCC1(COC(C)=O)COCC(COC(C)=O)(COC(C)=O)C1=O 5383233 AQPLFJVDLCGUDR-UHFFFAOYSA-N 388.369 -0.189 0 40 GBAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@@H]1CCS(=O)(=O)C1 101641008 OYPSNCXGYNJRAU-IJLUTSLNSA-N 386.426 -0.992 0 40 GBAB COCCCNC(=O)CN1CCN(C(=O)c2cc3c(=O)[nH]c(C)cn3n2)CC1 206635241 UUFQOGIFRPECON-UHFFFAOYSA-N 390.444 -0.758 0 40 GBAB CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(N)=O)C1 257260364 LCNWMUCYIHPWJK-FZMZJTMJSA-N 387.433 -0.154 0 40 GBAB O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 643431484 MICCQRGUSRNWFK-GXFFZTMASA-N 384.385 -0.111 0 40 GBAB CN1C(=O)N[C@@]2(CCN(C(=O)[C@@H](CS(C)(=O)=O)c3ccccc3)C2)C1=O 667795264 XUQORLALIRXPPD-SUMWQHHRSA-N 379.438 -0.033 0 40 GBAB Cn1cnc(S(=O)(=O)NCC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)c1 1171117249 MQJAPVUPSOJXCJ-ZIAGYGMSSA-N 380.426 -0.651 0 40 GBAB CC(C)CNC(=O)c1c2c(nn1C)CO[C@@H](CNC(=O)c1ncn(C)n1)C2 1565543977 PNRLURCEAFKMRT-LLVKDONJSA-N 375.433 -0.194 0 40 GBAB O=C(NCCn1ccc(O)nc1=O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 1651835995 AQDMEFOWTMHKSZ-CHWSQXEVSA-N 376.394 -0.231 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O 4824986 YAYUJIUPYQEMDW-LEIICMHDSA-N 388.178 -0.647 0 40 GBAB O=c1c2ccccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 5885354 UXOGXTJTQNQCEY-WWNBULGVSA-N 399.403 -0.592 0 40 GBAB Cc1ccc2ncc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)c(=O)n2c1 25210213 MINHQVHDGUHFDS-UHFFFAOYSA-N 379.442 -0.433 0 40 GBAB CN(C)S(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)NCC1CC1)Cn1ccnc12 96243635 FIXYWVZFWBSDJD-CQSZACIVSA-N 397.501 -0.094 0 40 GBAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)NCCN3CCOCC3)[C@@H]4C2=O)no1 101429578 DRLWPJFKCONNJD-DEWZPKMOSA-N 388.424 -0.282 0 40 GBAB O=C(Cc1cscn1)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 253497407 QXHCFKVYFYKRHR-KSWRQPAISA-N 397.405 -0.547 0 40 GBAB CCO[C@]1(C)O[C@@H]2[C@H](O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(N)=O)O1 5707069 KEJNHCVQKQMVNT-MYMCGMNMSA-N 377.346 -0.204 0 40 GBAB Nn1c(SCC(=O)NCCN2C(=O)CSC2=O)nnc1C(F)(F)F 9691120 LUUMMORXQYSQBO-UHFFFAOYSA-N 384.365 -0.086 0 40 GBAB O=C(NCCCO)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614039 OZVGZPOTYQSJEC-AWEZNQCLSA-N 379.413 -0.597 0 40 GBAB CN1CCN(c2ccc(CNC(=O)Cn3cnc4c(cnn4C)c3=O)cn2)CC1 25052411 OCKXBJYJXASYRC-UHFFFAOYSA-N 396.455 -0.407 0 40 GBAB Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cn2cnc3ccccc3c2=O)C1 244998761 KSMXPRYAKRWFTL-UHFFFAOYSA-N 388.409 -0.790 0 40 GBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCC(CCO)CC2)C1 585289854 LCEYLUKXDISGMW-MSOLQXFVSA-N 384.498 -0.123 0 40 GBAB O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CCN(c2ccc(F)cc2)C1=O 643432498 SHWALUFGMFZTGY-QWHCGFSZSA-N 384.385 -0.111 0 40 GBAB COC(=O)C[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1COC(C)=O 5836673 PCQHTOFBKOOUGO-DSPQJCBJSA-N 398.368 -0.583 0 40 GBAB COCCNS(=O)(=O)c1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 12779389 RNSKUBUTSHQROU-CYBMUJFWSA-N 390.483 -0.130 0 40 GBAB CCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)n1 17080541 FGRNLULJPLYTBF-IAQYHMDHSA-N 394.409 -0.182 0 40 GBAB O=C(NCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1)Nc1ccccc1 32900572 LAMMWDJDKBZUSH-UHFFFAOYSA-N 389.456 -0.189 0 40 GBAB Cn1ccnc1[C@@](O)(CC(=O)N1CCN(S(C)(=O)=O)CC1)C(F)(F)F 48356601 OZVSLOCTOPLZNX-LBPRGKRZSA-N 384.380 -0.336 0 40 GBAB CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c1cccc(-n2cnnn2)c1 58208936 XRAUGSRADPYFJP-UHFFFAOYSA-N 378.336 -0.039 0 40 GBAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@@H]3CCC(=O)NC3=O)cc(C(C)C)nc21 83836986 LHRKTKNOMNKXBI-SNVBAGLBSA-N 387.396 -0.237 0 40 GBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccco2)C[C@H](C)O1 29180368 AAFDAVIZCUAOFS-STQMWFEESA-N 387.458 -0.045 0 40 GBAB CC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 40062359 REFCDBHHZVWTGT-RRFJBIMHSA-N 376.523 -0.127 0 40 GBAB CN1CCO[C@H](C(=O)NCc2ccnc(NC(=O)[C@@H]3CN(C)CCO3)c2)C1 96013651 OXPHFVWONVJMRD-GJZGRUSLSA-N 377.445 -0.703 0 40 GBAB COCCNC(=O)C1(N=c2ccn(C)[nH]2)CCN(Cc2cnn(C)c2)CC1 2055745938 RURKHFRAWIWPOD-UHFFFAOYSA-N 375.477 -0.215 0 40 GBAB Cc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1CCCn1ccnc1 10233638 CGKJFGXZMXUGFZ-UHFFFAOYSA-N 398.427 -0.462 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc(-n3nnc(C(N)=O)n3)cc2)CC1 70999352 LHPGKBINPPOIGI-UHFFFAOYSA-N 393.429 -0.629 0 40 GBAB COCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 12979993 JRWOQOCDTIDJFK-UHFFFAOYSA-N 395.437 -0.075 0 40 GBAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)C1 22373566 AXAPXGMIIRDPEU-HZPDHXFCSA-N 391.516 -0.294 0 40 GBAB CCOC(=O)Cn1c(=O)c2c(nc3n(CCCO)c(C)c(C)n23)n(C)c1=O 96306575 PZNAAURCHJHRGX-UHFFFAOYSA-N 377.401 -0.288 0 40 GBAB CN(C)S(=O)(=O)N1CCN([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 103091611 NKUXLENITZCOSL-OAHLLOKOSA-N 380.470 -0.262 0 40 GBAB CNC(=O)CCNS(=O)(=O)c1ccc(OC)c(N(C)S(C)(=O)=O)c1 8870935 CFGSMVDPHKQQTB-UHFFFAOYSA-N 379.460 -0.495 0 40 GBAB Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1 12603870 FYJKYVJFCUKQGA-CIRFHOKZSA-N 379.457 -0.718 0 40 GBAB biogenic,in-vitro CC(C)N1C(=O)C[C@@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C1=O 101461383 IJHZYBZNXPKRQX-LLVKDONJSA-N 380.382 -0.969 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O 575420196 ANOMOVVNMNAJFK-NEPJUHHUSA-N 379.456 -0.855 0 40 GBAB CC(C)CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 4337110 SFHKITSMMBPOKI-NSHDSACASA-N 375.472 -0.017 0 40 GBAB COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC 4337509 KFIILRAASLPMCI-UHFFFAOYSA-N 383.426 -0.378 0 40 GBAB CNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 4921283 ZAOSKJVGNOYTMO-UIBIWLFHSA-O 395.388 -0.342 0 40 GBAB C[C@H]1CN(c2ccc(S(N)(=O)=O)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1 10233913 MSYHFRLSDJQMEG-VIFPVBQESA-N 390.425 -0.142 0 40 GBAB NC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1 19796918 YTKZRSZLFVFNSB-GJZGRUSLSA-N 386.495 -0.177 0 40 GBAB O=C1Cc2cc(S(=O)(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc2N1 23702579 VMMNDFDDPJZCOT-ZDUSSCGKSA-N 399.494 -0.325 0 40 GBAB Cc1cn([C@@H]2C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]2O)c(O)nc1=O 257265967 MBBPJARADOINKR-RBDSIQFVSA-N 397.428 -0.453 0 40 GBAB CC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(C)=O)C[C@H]2CN1Cc1c(C)noc1C 2332241984 DLTWQXMKNANXBV-ZOBUZTSGSA-N 377.445 -0.283 0 40 GBAB Nc1nc(I)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1 21984766 KZWDYKRBPAXQDR-KVQBGUIXSA-N 377.142 -0.346 0 40 GBAB O=C([C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N1CCN(Cc2ccco2)CC1 32826675 MCASLUKXNSGRKU-HUUCEWRRSA-N 395.481 -0.041 0 40 GBAB COCCNS(=O)(=O)c1ccc(C(=O)NCCN(C)CC(=O)OC)cc1 89346259 UNGJBFZRVKRVNB-UHFFFAOYSA-N 387.458 -0.554 0 40 GBAB O=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@H](Oc2ncc(F)cn2)C1 390826743 BMAUHTQTNMLUAP-LBPRGKRZSA-N 386.405 -0.062 0 40 GBAB O=c1[nH]nc(SCc2ccccc2CSc2n[nH]c(=O)[nH]c2=O)c(=O)[nH]1 1748569 YMJQSDUOWCEXFN-UHFFFAOYSA-N 392.422 -0.186 0 40 GBAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)CC1 13806261 VZJMLYLSKHEAPQ-ZDUSSCGKSA-N 394.476 -0.649 0 40 GBAB CN1CCc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C1 23508481 NSTOZTCKEAEZTB-UHFFFAOYSA-N 389.441 -0.483 0 40 GBAB C[Sn]1(C)O[C@@H]2[C@H](CO)O[C@@H](n3ccc(=N)nc3O)[C@@H]2O1 263605228 PLYHFFKKARTMJA-PRYCXDIZSA-N 389.984 -0.556 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O 575420197 ANOMOVVNMNAJFK-NWDGAFQWSA-N 379.456 -0.855 0 40 GBAB O=C1CN(C[C@@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)CC[C@@H]2O)CCN1 585283087 BNSISTOLUIQFNO-MAUKXSAKSA-N 381.860 -0.361 0 40 GBAB COC(=O)[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616584907 DPOQCELSZBSZGX-DGMCESFYSA-N 376.314 -0.758 0 40 GBAB biogenic COC(CNC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)OC 12030447 WLAIJJICYDJDRY-CYBMUJFWSA-N 391.467 -0.004 0 40 GBAB CNC(=O)[C@H]1CN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)c2ccccc2O1 32770709 WCSYIHCPNVKIDP-CQSZACIVSA-N 378.410 -0.174 0 40 GBAB CN1CCN(C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)C[C@@H]1C(N)=O 257250542 JMYONRXQUYUXCU-OAHLLOKOSA-N 382.486 -0.503 0 40 GBAB O=C(Cc1ccncc1)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1 643912854 CAGDCPDUBLLBHF-QFHJOOASSA-N 382.457 -0.513 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)Cc1ccccc1 5352738 YLMGINPOMBXUKT-QOCBOZLDSA-N 391.449 -0.189 0 40 GBAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(=O)[nH]n1 12885049 JDPUHWGCBOWTQK-UHFFFAOYSA-N 378.410 -0.279 0 40 GBAB O=S1(=O)C[C@@H](NCCNS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)C1 575425070 XLANWIUMUKOLGW-CVEARBPZSA-N 384.479 -0.134 0 40 GBAB COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 15327419 AYWWRUITFDHRHX-LBPRGKRZSA-N 381.410 -0.853 0 40 GBAB O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)NC[C@@H]1CCCO1 16849762 KVJHDJKVWAWTDV-NEPJUHHUSA-N 395.441 -0.752 0 40 GBAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)COc1ccc2c(c1)CCC(=O)N2 25027787 CATSFDWZWNCDCO-AWEZNQCLSA-N 375.381 -0.160 0 40 GBAB CCCn1c(N)c(C(=O)CN2CCC(C(=O)OCC)CC2)c(=O)n(C)c1=O 58165828 BYIBVEUCYRYWRH-UHFFFAOYSA-N 380.445 -0.003 0 40 GBAB O=C(NCCn1ncccc1=O)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 96395285 QRZCKXSPYWCNND-CQSZACIVSA-N 395.427 -0.353 0 40 GBAB O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)[C@@H]12 247875310 STROWOOGLVSFQM-RIXJWLDTSA-N 392.360 -0.644 0 40 GBAB CN(C)CC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21 2037977943 YXGIDRHDRFTEDE-HKCMKHECSA-N 382.417 -0.913 0 40 GBAB COCCNC(=O)C1(n2cccn2)CCN(C(=O)CCS(C)(=O)=O)CC1 2055772965 CXGVWRISSFEJNF-UHFFFAOYSA-N 386.474 -0.602 0 40 GBAB C[C@@H](O)[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 4090592 VJGNJUZNNRXTBM-RIEGTJTDSA-N 375.381 -0.284 0 40 GBAB biogenic CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCC[C@@H](C)C1 24755289 QHESBCKYVYSFOM-OLZOCXBDSA-N 381.520 -0.412 0 40 GBAB CN1CCN(CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1 225089070 DANPJEONJFIXKN-UHFFFAOYSA-N 380.470 -0.134 0 40 GBAB CC(=O)NCCCC[C@H](N)C(=O)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257325121 WRNXNBHPZJINJK-PMUMKWKESA-N 395.460 -0.893 0 40 GBAB COC(=O)[C@]1(Sc2ccccc2)C[C@@H]2OC(=O)N[C@@H]2[C@H]([C@H](O)[C@@H](O)CO)O1 504250147 PWTWMNLOCAQKPJ-CZMRHVHLSA-N 399.421 -0.372 0 40 GBAB COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)C3CC3)[C@@H](O)[C@H]2O)cc1 8643426 OCSPZFYEOAHNQY-CIRFHOKZSA-N 378.425 -0.283 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnn2Cc2ccccn2)n(C)c1=O 9468637 JRXKIZYYVGALQR-UHFFFAOYSA-N 394.395 -0.288 0 40 GBAB CS(=O)(=O)/C=C/CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 618254207 PKHOLTOKMVOPDC-SWGQDTFXSA-N 388.467 -0.004 0 40 GBAB COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCN(C)C 5339912 HZUFQVULNVONAF-UHFFFAOYSA-N 384.458 -0.149 0 40 GBAB Cn1c(=O)c2c(ncn2CCC(=O)NC(=O)NCc2ccccc2)n(C)c1=O 8709967 VCHMKTVRPBGGEX-UHFFFAOYSA-N 384.396 -0.150 0 40 GBAB CCOC(=O)CNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(C)cc1 8849727 QQHOPICKNNXHOB-UHFFFAOYSA-N 387.396 -0.456 0 40 GBAB Cc1nn(C)c(C)c1NC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1 19715539 SGQVTWWSMKIREQ-UHFFFAOYSA-N 384.506 -0.066 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3cnc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4919418 VSOAGZSAGYPMQM-PWNZVWSESA-N 393.356 -0.268 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 30835848 SKJOMNNMZRQLLM-YPHNTLSLSA-N 394.340 -0.557 0 40 GBAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2)oc1=S 32594259 DEYGAHIVSPRIDI-FTQJZPFOSA-N 381.410 -0.011 0 40 GBAB biogenic CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCN(C(C)=O)CC3)C2)C1=O 225384309 DULNCHWLAGNNNM-SJORKVTESA-N 392.500 -0.344 0 40 GBAB biogenic,in-vitro C[C@H](C(=O)Nc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1)n1cncn1 24583027 ZNMPTWUEKDZXGD-LLVKDONJSA-N 383.368 -0.034 0 40 GBAB NC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccccc1CN1CCOCC1 665037188 JESHDUKOMNBDSJ-SJORKVTESA-N 376.457 -0.945 0 40 GBAB CCS(=O)(=O)N(C)C1CCN(C(=O)[C@H](NS(C)(=O)=O)C(C)C)CC1 95959137 RAGGWAYTFQSKIP-CYBMUJFWSA-N 383.536 -0.167 0 40 GBAB Cn1c(=O)c2c(ncn2CCN2CC3(CCOCC3)CC[C@@H]2CO)n(C)c1=O 528635800 BZUJIARLDIIYAF-CQSZACIVSA-N 391.472 -0.313 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)N(C)C)cc1 575423474 QTZUUZCLPUAMAP-AWEZNQCLSA-N 389.499 -0.023 0 40 GBAB O=S1(=O)CC[C@@H](N(C[C@H](O)CO)S(=O)(=O)c2ccc(Cl)cc2)C1 575425266 SQFGACMKZUHYBS-NEPJUHHUSA-N 383.875 -0.129 0 40 GBAB Cn1c(O)nc(N2C[C@H]3CN(S(=O)(=O)c4cccnc4)C[C@H]3C2)cc1=O 1888860041 SRPLNURRGFYNFM-TXEJJXNPSA-N 377.426 -0.362 0 40 GBAB Nc1nc(SCc2cccnc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4707114 RSFBZYVVNXFJCK-XDYICZGBSA-N 390.425 -0.293 0 40 GBAB COC(=O)C[C@H]1[C@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1COC(C)=O 5836677 PCQHTOFBKOOUGO-TWJWRFFLSA-N 398.368 -0.583 0 40 GBAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575425969 JVMGQDKTEFBVIN-VXGBXAGGSA-N 378.428 -0.910 0 40 GBAB COCCNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11904214 ACTMIELGTRUTQW-UHFFFAOYSA-N 378.428 -0.314 0 40 GBAB Cc1ccnc2nc(C(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)nn12 12520615 MQKXLFMPADVFBP-UHFFFAOYSA-N 384.356 -0.963 0 40 GBAB COc1cncc(O[C@@H]2CCCN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)n1 225497042 ZUJCICSFENESBQ-GFCCVEGCSA-N 375.385 -0.205 0 40 GBAB Cn1c(N2CCN(c3ccnc(N4CCOCC4)n3)CC2)cc(=O)n(C)c1=O 1888859935 WUMYTUADSLWASN-UHFFFAOYSA-N 387.444 -0.963 0 40 GBAB Cn1c(=O)c2c(ncn2CCCNC[C@H](O)c2cc(O)cc(O)c2)n(C)c1=O 1542931 WVLAAKXASPCBGT-AWEZNQCLSA-N 389.412 -0.442 0 40 GBAB biogenic,investigational CC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 40062353 REFCDBHHZVWTGT-SOUVJXGZSA-N 376.523 -0.127 0 40 GBAB COc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CCS(=O)(=O)C2)c(OC)c1 327159608 WPLGATPRCFAMHT-JTQLQIEISA-N 393.439 -0.034 0 40 GBAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cccnc2=O)CC1 32994446 QRTUQPJAQLTBSJ-UHFFFAOYSA-N 381.414 -0.619 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n(C)c1=O 96096200 BWUPWNXYXMWLSV-UHFFFAOYSA-N 388.446 -0.675 0 40 GBAB Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C]1O 1560407454 FPWLYIDVMPSMNW-IDGQQZLNSA-N 392.133 -0.832 0 40 GBAB CCCS(=O)(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)NCCOC)CC1 2055745954 VFYWSLAAHMYCPG-UHFFFAOYSA-N 387.506 -0.409 0 40 GBAB Cc1ccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1 5461037 VIOMEDYMZQYAHC-LBPRGKRZSA-N 389.412 -0.424 0 40 GBAB COC(=O)c1cccc(COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 6371152 ZBWIWVCIFXOGOR-UHFFFAOYSA-N 386.364 -0.036 0 40 GBAB CC[C@H](C)[C@H](NC(=O)CN1CCN([C@H](C)C(=O)NC2CC2)CC1)C(=O)OC 105945119 CXITWYPEIZIMQK-VBQJREDUSA-N 382.505 -0.025 0 40 GBAB C[C@@]1(O)C[C@H](O)CN(C(=O)CCCCN)C[C@H]1n1cnc2c(N)ncnc21 257242245 IBQSCTYAMGDASC-XWCIJXRUSA-N 377.449 -0.577 0 40 GBAB COCCNC(=O)C1(n2cccn2)CCN(C(=O)CN2CCOCC2)CC1 2055772800 GVALSQLLKIFNHO-UHFFFAOYSA-N 379.461 -0.704 0 40 GBAB Cc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1C 4371132 LMVHGOOGVFEVOK-LBPRGKRZSA-N 388.428 -0.224 0 40 GBAB COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 20943899 UXMVAFPEDMEKSU-WCQYABFASA-N 377.397 -0.044 0 40 GBAB Cc1cc(CN2CCN(CC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)CC2)no1 32851028 UOYDVKBPUWYTAF-UHFFFAOYSA-N 388.428 -0.249 0 40 GBAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@H]1CCS(=O)(=O)C1 79485967 HUQXRPSXTZVWCW-RYUDHWBXSA-N 375.472 -0.224 0 40 GBAB Cn1ccnc1[C@@]1(CNC(=O)c2ccc([C@H]3CCC(=O)N3)cc2)NC(=O)NC1=O 1616034980 IOFIIDYZDRCGBL-BFUOFWGJSA-N 396.407 -0.164 0 40 GBAB O=C(Cn1cnc2ccccc2c1=O)NCCn1nnn(-c2ccccc2)c1=O 12145988 HRAXKWWYZFSFMI-UHFFFAOYSA-N 391.391 -0.045 0 40 GBAB CNS(=O)(=O)c1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OC 12890843 SIYZHJPSDGVPSK-NSHDSACASA-N 376.456 -0.138 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cnn(C3CCOCC3)c2)n(C)c1=O 96123337 FOHDZEKNQLOBIG-UHFFFAOYSA-N 387.400 -0.380 0 40 GBAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]cn3)C2)C(=O)N1Cc1ccccc1 225386610 IRNJHGATHYMMKH-SJORKVTESA-N 381.436 -0.032 0 40 GBAB biogenic,in-vitro O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N[C@H]1CCS(=O)(=O)C1 3531253 HLBKBCAAHOUJNR-SJCJKPOMSA-N 377.422 -0.317 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(C)cc1 4338584 QSGAHSGAWZJFIE-HNNXBMFYSA-N 399.469 -0.389 0 40 GBAB COc1ccccc1-n1c(C)nc2c(cnn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O 5518845 MPZKNYJKIPRRNM-KRXQYRFLSA-N 388.380 -0.489 0 40 GBAB CCOC(=O)[C@@]12[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N1CCS2(=O)=O 8637572 DNYFPHKVVKPTDI-ZBEGNZNMSA-N 378.362 -0.819 0 40 GBAB Cn1ncc2c(=O)n(CC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cnc21 11971073 RXVYVCTVEIREAT-SFHVURJKSA-N 395.379 -0.372 0 40 GBAB CNC(=O)NC(=O)CN(CC(=O)NC(=O)NC)CC1(c2ccccc2)CC1 32831234 ZJQIWEZOTJUPNY-UHFFFAOYSA-N 375.429 -0.069 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CCCn2nnc3ccccc3c2=O)CC1 44902138 PKEUJVAAQNRXKA-UHFFFAOYSA-N 379.442 -0.325 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCN1CCc1ccccc1 257276809 NVEZFXRWHMOYRC-QGZVFWFLSA-N 383.452 -0.105 0 40 GBAB CN(C)c1cccc(C(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)c1 263462226 VWEMQDPCCPCZIW-HNNXBMFYSA-N 399.469 -0.060 0 40 GBAB Cc1cccnc1CN1C[C@@H]2OCCS(=O)(=O)N(CC(=O)N(C)C)[C@@H]2C1 1534646205 DNOGMPLVQGGAIK-CVEARBPZSA-N 382.486 -0.307 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)CCO)n2Cc1ccc(F)cc1 917029 LEMYTHUVNQQAFF-UHFFFAOYSA-N 377.376 -0.598 0 40 GBAB C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1cccc(S(N)(=O)=O)c1 12886692 QZKRMLVXGBABAI-JTQLQIEISA-N 390.425 -0.345 0 40 GBAB O=c1c2ccccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O 5885334 UXOGXTJTQNQCEY-WOCWXWTJSA-N 399.403 -0.592 0 40 GBAB CC1=NN(CC(N)=O)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 9421228 IMVZVPJGRPUULZ-UHFFFAOYSA-N 381.396 -0.374 0 40 GBAB COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 9489600 UHCAIWSLGMDAKT-UHFFFAOYSA-N 382.398 -0.148 0 40 GBAB C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]12 21984184 DMJNNHOOLUXYBV-XFVKVHEMSA-N 383.470 -0.308 0 40 GBAB O=C(NC[C@@H](O)CN1CCOCC1)C(=O)Nc1ccc(C(F)(F)F)nc1 40267866 QWZAUXOZELPIBU-LLVKDONJSA-N 376.335 -0.152 0 40 GBAB COC(=O)CC1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 61721864 ZAAXEXXTUFTUHH-CYBMUJFWSA-N 399.469 -0.046 0 40 GBAB COC(=O)[C@]1(Sc2ccccc2)C[C@@H]2OC(=O)N[C@@H]2[C@H]([C@@H](O)[C@@H](O)CO)O1 504250155 PWTWMNLOCAQKPJ-SGPHYXEKSA-N 399.421 -0.372 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](N2CNc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4099319 RQXCQPVVSBQAEB-QOFRNUMZSA-N 395.372 -0.600 0 40 GBAB C[Sn]1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1ccc(O)nc1=O 263599109 IORAZJVDUSTYMV-ZOTDMITESA-N 390.968 -0.676 0 40 GBAB CN1C(=O)[C@H]2C[C@@H](O)[C@H](S[C@@H]3C[C@H]4C(=O)N(C)C(=O)[C@@H]4C[C@@H]3O)C[C@@H]2C1=O 5496440 FQJGFPYUAJPKBJ-DCJOQCBMSA-N 396.465 -0.772 0 40 GBAB COc1cccc(NC(=O)CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 18030429 UHYYNAVJXDVCLS-UHFFFAOYSA-N 396.425 -0.648 0 40 GBAB COc1ccc(S(=O)(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 575426758 ZIUGSUNXXVQGHK-LLVKDONJSA-N 379.456 -0.126 0 40 GBAB CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 44168559 POOQFLLMEIHRRF-IBEHDNSVSA-N 375.374 -0.321 0 40 GBAB biogenic CS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)[C@H]4CCCO4)C3)nc(O)c2C1 247493770 CKAHBDUDVFLGOD-SMDDNHRTSA-N 396.469 -0.005 0 40 GBAB COCC(=O)NC[C@@]1(O)COCCN(C(=O)c2ccc(NC(C)=O)cc2)C1 257230630 GDEDFZWZCYCSDP-SFHVURJKSA-N 379.413 -0.389 0 40 GBAB NCCOc1ccc(C(=O)N2C[C@@H](O)[C@H](n3cnc4c(N)ncnc43)C2)cc1 257256131 KKFMCSBZAFXHSN-ZIAGYGMSSA-N 383.412 -0.196 0 40 GBAB CNC(=O)Cc1ccc(NC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1 681385952 LLINCNZIGMDYDR-UHFFFAOYSA-N 386.416 -0.662 0 40 GBAB Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CNC(=O)c3ccno3)C2)c1 2055716077 XMGKDXFPAPMGQL-BZPMIXESSA-N 395.441 -0.136 0 40 GBAB Cc1cc(NC(=O)C(=O)NC[C@@H]2CCCO2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 9039841 RTBZTRJKQLFEBK-NSHDSACASA-N 386.412 -0.014 0 40 GBAB CC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1 13371084 GYZAXMSNCYPGNP-STQMWFEESA-N 392.524 -0.149 0 40 GBAB C[C@H]1CN(C(C)(C)CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H](C)O1 14098791 FNXKPRHDWGCIAM-RYUDHWBXSA-N 388.490 -0.750 0 40 GBAB Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)CN[C@@H](CCC(=O)O)C(=O)O)cc1 95117175 CNBLSBGZFHDNKK-JSGCOSHPSA-N 388.442 -0.116 0 40 GBAB Nc1nc(=O)c2c(I)cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH]1 146736325 TVQBNMOSBBMRCZ-VQVTYTSYSA-N 392.153 -0.448 0 40 GBAB Cc1ncn(CC(=O)NCCn2c(=O)[nH]c3ccsc3c2=O)c(=O)c1C 225805865 JGKYPVCGDOGVLD-UHFFFAOYSA-N 375.410 -0.259 0 40 GBAB CC(=O)O[C@H]1CO[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4808150 COFSRUGVUDSCEZ-KLZNWCGWSA-O 381.361 -0.603 0 40 GBAB COc1cccc2[nH]c(C(=O)NCC(=O)NCc3cc(=O)n(C)c(=O)n3C)cc12 9184543 MWJNXBOMOXUJJT-UHFFFAOYSA-N 399.407 -0.380 0 40 GBAB Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(N3C(=O)CNC3=O)CC2)c1 253472420 MDMMXSMDPHDCSL-UHFFFAOYSA-N 394.453 -0.184 0 40 GBAB Cc1cncc(CN2C[C@@H](C(=O)NC3CS(=O)(=O)C3)C3(CCOCC3)C2)n1 585101997 UUPVXTVXOBVDNF-INIZCTEOSA-N 394.497 -0.073 0 40 GBAB CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NC4CC4)O[C@@H]3[C@@H]2O)CC1 604381933 VVKGBMFZRIYBHZ-SGFSRKTBSA-N 381.473 -0.459 0 40 GBAB biogenic,in-vitro CN(C(=O)COC(=O)CNC(=O)c1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 20894715 VHROKKSWPCYBSA-ZDUSSCGKSA-N 386.401 -0.256 0 40 GBAB COc1cc(CNCCNCCO)cc(Br)c1OCC(N)=O 22075596 RQLAQTCYTUMIEK-UHFFFAOYSA-N 376.251 -0.007 0 40 GBAB Cc1c(C)[n+]([O-])c([C@H](c2ccsc2)C2C(=O)NC(=O)NC2=O)n1CCO 524732792 NYKYEPLOAIBDRA-LLVKDONJSA-N 378.410 -0.094 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccc3c(c2)CCO3)CCO1 565988677 HDVUQECWUGWRFC-CQSZACIVSA-N 398.437 -0.191 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c(C)c1 575424332 JXOVOIWBADFJMD-ZIAGYGMSSA-N 377.484 -0.166 0 40 GBAB COc1cc(C(=O)N2CCO[C@@]3(COCCN(CC(=O)N(C)C)C3)C2)on1 1565549794 CYLJODGQQIXIDW-QGZVFWFLSA-N 382.417 -0.685 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16021953 WJAWSOJHTWSPNI-IUWMUCMRSA-N 390.371 -0.932 0 40 GBAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 79485960 HUQXRPSXTZVWCW-NEPJUHHUSA-N 375.472 -0.224 0 40 GBAB CC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1 532862610 PQYUPTSGZBIKEM-IRXDYDNUSA-N 388.468 -0.036 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420788 FCGDBUKFXWZUPD-KGLIPLIRSA-N 376.456 -0.899 0 40 GBAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)C1=O 8735757 HGOKDUPNBURUFK-LKFCYVNXSA-N 383.434 -0.304 0 40 GBAB COC(=O)[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14515460 DPOQCELSZBSZGX-CXOVXGEYSA-N 376.314 -0.758 0 40 GBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccnn3C)[C@H]2SC1 17077704 ZOSLMEHZQDEBDF-IINYFYTJSA-N 380.382 -0.665 0 40 GBAB CN1C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)(C)C(N)=O)CC3)cc2C1=O 72313109 RVZVJQXHGSOAFV-UHFFFAOYSA-N 394.453 -0.517 0 40 GBAB CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102884092 CCBPHCLYOVUDIC-GJKBLCTNSA-N 377.397 -0.041 0 40 GBAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCCN2CCOCC2)C1 585291480 QHEKQMVTSLGNMR-QUCCMNQESA-N 377.485 -0.525 0 40 GBAB CCn1cc(C(=O)NCC(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3 6764221 TVVLOXIKXNMRDG-UHFFFAOYSA-N 375.381 -0.022 0 40 GBAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(CC(N)=O)CC3)C2=O)cc1 23352635 IMEUCKUEGKWGQB-OAHLLOKOSA-N 388.424 -0.402 0 40 GBAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 32765336 FJUYGOUIOAXYNM-KOLCDFICSA-N 378.410 -0.170 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2)oc1=S 504423779 DEYGAHIVSPRIDI-XLFUENPSSA-N 381.410 -0.011 0 40 GBAB biogenic COCCN1C(=O)C[C@H](CNC(=O)N2CC(=O)N[C@H](C)C2)[C@H]1c1cnn(C)c1 665312786 UEBYZDKGNDJSKT-XNJGSVPQSA-N 392.460 -0.514 0 40 GBAB CCN(C(=O)CN1C(=O)N[C@@H](CCSC)C1=O)[C@H]1CCS(=O)(=O)C1 3427593 ILWYDOLIIQFCSS-QWRGUYRKSA-N 377.488 -0.305 0 40 GBAB CN(C)Cc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 9917119 MAWYXDXYIXZCSO-UHFFFAOYSA-N 384.440 -0.188 0 40 GBAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 15181705 JKZKZBYUEAJAJV-TXEJJXNPSA-N 391.428 -0.519 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@@H]1O 575426564 VTMIDFFTANLOJJ-RYUDHWBXSA-N 382.891 -0.326 0 40 GBAB COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 5615263 ZTPHBOCLTPHZHP-UKHPNBTGSA-N 375.278 -0.555 0 40 GBAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccs3)C2)C1=O 225383306 FVQVFMQNSROYJY-YPMHNXCESA-N 379.438 -0.721 0 40 GBAB biogenic,in-vitro CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 1320008 QCTHLCFVVACBSA-FGTAOJJYSA-N 379.365 -0.576 0 40 GBAB in-vitro COc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1 8657255 MVHIEXXWPYOTPZ-UHFFFAOYSA-N 384.396 -0.068 0 40 GBAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 12525069 ACBBNQRBACANHL-TXEJJXNPSA-N 391.428 -0.234 0 40 GBAB C[C@@H](O)CC[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C 35455113 GQUCOZSVXCLPKQ-YRBVRJTNSA-N 392.489 -0.623 0 40 GBAB biogenic,in-vitro CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2 514289244 KDNQERDLZQRUJZ-DLBZAZTESA-N 380.489 -0.977 0 40 GBAB biogenic,in-vitro CC(=O)N1CCN(C[C@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)C[C@H]2O)CC1 585291231 MAPUHNRRLCGNKV-MJGOQNOKSA-N 395.887 -0.019 0 40 GBAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 6194860 LZMQNGIEAUEQHD-UHFFFAOYSA-N 397.457 -0.214 0 40 GBAB O=C1CCC(C(=O)N2CCC3(CC2)Nc2ccccc2S(=O)(=O)N3)=NN1 12142361 VQGWARZKZQYOHX-UHFFFAOYSA-N 377.426 -0.025 0 40 GBAB Cc1cc(C)n(-c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C)n1 22768281 LLMULOUQIATKJA-UHFFFAOYSA-N 387.444 -0.432 0 40 GBAB CN(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CC1 25210206 MCRWEHQSWITVBU-CQSZACIVSA-N 382.490 -0.356 0 40 GBAB CC(=O)O[C@@H]1CO[C@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4808146 COFSRUGVUDSCEZ-ANQUJSFKSA-O 381.361 -0.603 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1C 575420845 FQSUQYHSQARDQF-UONOGXRCSA-N 377.484 -0.166 0 40 GBAB COC(=O)COc1ccc(OC)c(NC(=O)c2cc(=O)n(C)c(=O)n2C)c1 12427783 LTODOZJCUANUAA-UHFFFAOYSA-N 377.353 -0.103 0 40 GBAB biogenic,in-vitro Cc1nnsc1C(=O)NCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 28249655 LTBLGXGJCRTOLG-UHFFFAOYSA-N 382.427 -0.276 0 40 GBAB CCN(CC)S(=O)(=O)N1CCN([C@H](C)C(=O)NC(=O)NC2CC2)CC1 35301231 YZNOSKWPPUHXQJ-GFCCVEGCSA-N 375.495 -0.433 0 40 GBAB COC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2OC)CC1 97117810 VXIDZSFTTRXKPM-UHFFFAOYSA-N 386.426 -0.039 0 40 GBAB CCOC(=O)c1sc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)nc1C 223312930 PKTKNCFPXRMZAO-UHFFFAOYSA-N 388.427 -0.174 0 40 GBAB O=C(CN1CCN(Cc2cc3n(n2)CCCC3)CC1)N[C@H]1CCS(=O)(=O)C1 649561237 PWVWZDDAQFQQIB-HNNXBMFYSA-N 395.529 -0.360 0 40 GBAB COCCNC(=O)C1(n2cccn2)CCN(S(=O)(=O)c2cn(C)cn2)CC1 2055781567 OKTFEGQWPDOXBQ-UHFFFAOYSA-N 396.473 -0.441 0 40 GBAB CS(=O)(=O)CCC(=O)N1CC[C@]2(C1)C(=O)NC[C@H]2COc1ccccn1 1565547694 WGMWSFGHINQFMK-SUMWQHHRSA-N 381.454 -0.140 0 40 GBAB O=C(NC[C@H]1CC[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)O1)c1ccnnc1 2055794516 XQUVDQSHRFXFMO-RHSMWYFYSA-N 396.469 -0.051 0 40 GBAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)COc1ccc2c(c1)CCC(=O)N2 25027791 CATSFDWZWNCDCO-CQSZACIVSA-N 375.381 -0.160 0 40 GBAB CN(C)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cn1 28897633 DNYNWWWKSSGZKW-AWEZNQCLSA-N 380.470 -0.133 0 40 GBAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1 70817492 OWJIHYSNGQJQIG-UHFFFAOYSA-N 375.428 -0.659 0 40 GBAB C[C@]1(O)C[C@@H](O)CN(C(=O)CCCC(=O)O)C[C@@H]1n1cnc2c(N)ncnc21 257241283 HXLITXGXLXTLCZ-RLFDGXBXSA-N 392.416 -0.451 0 40 GBAB CCn1cc(CC(=O)N[C@H]2[C@@H]3CN(C(=O)c4ccoc4CC(N)=O)C[C@@H]32)nn1 1615058807 WYGSDVJTPDMIQO-LAQFHYBYSA-N 386.412 -0.652 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1 32904579 RFTRJGLFBSFPMU-UHFFFAOYSA-N 392.437 -0.045 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)NCCn2ccc(-c3cnccn3)n2)C1=O 253471862 GGHYFKISPYLACP-UHFFFAOYSA-N 379.402 -0.253 0 40 GBAB Cc1ccc(SCc2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1 5663051 BKVLYCMVGJHIAQ-FQLMCAECSA-N 380.422 -0.251 0 40 GBAB CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664944 JRZQXPYZEBBLPJ-OLMNGRFOSA-N 390.341 -0.367 0 40 GBAB COC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19683602 ZHLWYANOTKQBAJ-CYBMUJFWSA-N 399.425 -0.294 0 40 GBAB NC(=O)c1ccccc1NC(=O)C[C@@H](CN1CCN(CCO)CC1)C(=O)O 72403535 XQGAQSXTKVVXFL-ZDUSSCGKSA-N 378.429 -0.575 0 40 GBAB CS(=O)(=O)NC[C@H]1CCC2(CN(S(=O)(=O)c3cccnc3)C2)OC1 585105432 WLIYSQYYPSYZHF-GFCCVEGCSA-N 375.472 -0.200 0 40 GBAB Cn1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)c3ccccc32)c(=O)n(C)c1=O 663291148 QSKWDYDHKUOMII-LLVKDONJSA-N 379.394 -0.149 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc(-n3ccnc3)cn2)NC(=O)NC1=O 1616035159 MVMUSMAHGBWJSP-KRWDZBQOSA-N 380.368 -0.535 0 40 GBAB COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1 5944254 VEGKXDSNBDBVKK-UHFFFAOYSA-N 377.353 -0.277 0 40 GBAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)N1CCCC1 22228534 AIWXNPIWLZUOFH-UHFFFAOYSA-N 395.481 -0.011 0 40 GBAB COc1ccccc1C(=O)N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O 257282108 OSJFVDLQVOGODM-CZPYZCIJSA-N 375.381 -0.187 0 40 GBAB O=S1(=O)C[C@@H](O)[C@H](NCCNS(=O)(=O)c2cccc3cccnc23)C1 575426270 QBZOYAGRVRVEPH-CHWSQXEVSA-N 385.467 -0.739 0 40 GBAB Cc1cc(O)cc(O)c1C(=O)OCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O 1772591531 DDDRPIFPLXBSSN-QWRGUYRKSA-N 398.368 -0.285 0 40 GBAB Cn1cc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(=O)n(C)c1=O 12544492 LQTDBZNPWVLCDQ-AWEZNQCLSA-N 397.395 -0.309 0 40 GBAB COCCNC(=O)c1ccccc1NC(=O)C(=O)NCCCN1CCOCC1 20647721 XGLGXGHMCUFOGJ-UHFFFAOYSA-N 392.456 -0.160 0 40 GBAB COC(=O)C[C@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)OCO2 39985851 UXMVAFPEDMEKSU-YPMHNXCESA-N 377.397 -0.044 0 40 GBAB Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1 225599216 IWOXBHJLDMFKBK-UHFFFAOYSA-N 377.492 -0.543 0 40 GBAB COCCNC(=O)[C@@H]1COC2(CN(c3cc(C)nc4ncnn34)C2)CN1C 306141577 WAUFRGJIHUKJDC-ZDUSSCGKSA-N 375.433 -0.915 0 40 GBAB Cn1c(NC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)cc(=O)n(C)c1=O 575608406 FPMZZVGYFODKFF-UHFFFAOYSA-N 382.384 -0.865 0 40 GBAB NC(=O)C[C@H](NC(=O)CCCCSc1nc(N)nc2[nH]cnc12)C(=O)O 5349370 FTMJRPXDANFWMO-ZETCQYMHSA-N 381.418 -0.358 0 40 GBAB COc1ccc(-c2nnn(CC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1OC 13511589 MIBSMWNFHOZEKZ-LLVKDONJSA-N 381.414 -0.339 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC1 24242787 GMAVELCMBXOGFV-UHFFFAOYSA-N 386.474 -0.265 0 40 GBAB Cn1c(=O)c(C(=O)Nc2nnc(S(N)(=O)=O)s2)c(O)c2ccccc21 101103750 JPTGMJIBAVZBNY-UHFFFAOYSA-N 381.395 -0.005 0 40 GBAB CN1CCN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)C[C@]12CCOC2 1615588237 AKFUFOVGMPRQOG-SFHVURJKSA-N 394.497 -0.137 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(=O)n(C)c1=O 6320529 PARUMXUQJOBEBO-UHFFFAOYSA-N 380.401 -0.911 0 40 GBAB O=C(O)CCC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 9344746 BUXSARSGIFXCKN-UHFFFAOYSA-N 385.442 -0.063 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3NC(=O)C[C@@H]3C)CC2)cc1 12814175 CCDATWORYHHECW-ZDUSSCGKSA-N 396.469 -0.347 0 40 GBAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C)CC3)[C@H]2O)cc1 22922175 VHCMTQOGZIGSED-HSFUPAIVSA-N 392.456 -0.083 0 40 GBAB biogenic,in-vitro Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1S(=O)(=O)N1CCOCC1 25330347 QWZUBRQPOSQJOT-UHFFFAOYSA-N 397.497 -0.234 0 40 GBAB Cn1c(=O)c2c(ncn2CCN2CC3(CCOCC3)CC[C@H]2CO)n(C)c1=O 528635786 BZUJIARLDIIYAF-AWEZNQCLSA-N 391.472 -0.313 0 40 GBAB O=C1CN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CCN1 72326156 WCKMRXCILKGECO-LJQANCHMSA-N 386.408 -0.524 0 40 GBAB NCCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)cc1 257335961 YMOVWGQFDCFVDS-ZHALLVOQSA-N 390.484 -0.142 0 40 GBAB Cc1cc(C(=O)N2CCOCC2)n(CC(=O)NCCCN2CCCC2=O)n1 11931026 LCULDALLOFYHLY-UHFFFAOYSA-N 377.445 -0.207 0 40 GBAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCN1C(=O)CSC1=O 12549100 SITQRIQATQFDIZ-UHFFFAOYSA-N 383.407 -0.357 0 40 GBAB Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)cc1 12603794 PHTICSJTFJRWCL-CIRFHOKZSA-N 378.425 -0.537 0 40 GBAB biogenic,in-vitro Nc1nonc1-c1c(-c2nonc2NCn2nnc3ccccc32)no[n+]1[O-] 15218744 NCASMYSAZMSWCJ-UHFFFAOYSA-N 383.288 -0.196 0 40 GBAB C[C@H](CNC(=O)C1(C(=O)NC[C@@H](C)N2CCOCC2)CCC1)N1CCOCC1 95966433 MYYCEUFNOLKAOM-IAGOWNOFSA-N 396.532 -0.170 0 40 GBAB COCCN1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@@]2(CCN(C)C2=O)C1 96262582 SOZUJRPHBQFWOG-KRWDZBQOSA-N 388.534 -0.315 0 40 GBAB COc1cc(C(=O)N[C@H]2CO[C@@H]3[C@H](OCC(N)=O)CO[C@H]23)cc(OC)c1OC 4222745 RCJLPGXNRPHJFR-YFQFEKICSA-N 396.396 -0.521 0 40 GBAB biogenic,in-vitro COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 24481821 XHFINSHSTSEMTN-SRVKXCTJSA-N 385.442 -0.421 0 40 GBAB O=C(NCCN1CCOCC1)C1=NO[C@@]2(CCN(C(=O)c3cscn3)C2)C1 96225700 AOYXIPNHSYUKIB-KRWDZBQOSA-N 393.469 -0.048 0 40 GBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 102510373 GVXXVMPOGBGYOW-RBSFLKMASA-N 397.497 -0.302 0 40 GBAB COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)NCC(=O)N(C)C 227150911 JFQJJUQEOYWHKR-UHFFFAOYSA-N 385.442 -0.466 0 40 GBAB NC(=O)c1nn(CC(=O)NCc2nnc3ccccn23)c(=O)c2ccccc12 8074680 CALJXXCWJOGKKU-UHFFFAOYSA-N 377.364 -0.146 0 40 GBAB CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 9048410 VVBQIYJRYDTRFS-UHFFFAOYSA-N 381.410 -0.324 0 40 GBAB CCc1cnc2c(c1OC)c(=O)n(CC(=O)NC[C@@H]1CCCO1)c(=O)n2C 9571555 ZPIAVZOBZGNNDS-LBPRGKRZSA-N 376.413 -0.039 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(-n3cnnn3)c1)c(=O)n2C 9671024 BOBWRFPFJFSPQI-UHFFFAOYSA-N 381.356 -0.952 0 40 GBAB CC(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 10004142 GCVZNVTXNUTBFB-HBCZOZSTSA-N 393.356 -0.268 0 40 GBAB CCN(C(=O)CN1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21822488 YQJKMIUWJUPVAN-UHFFFAOYSA-N 387.440 -0.148 0 40 GBAB O=C(NCc1nnc2ccccn12)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 23244599 SUZVNPWYRNRLAB-NSHDSACASA-N 390.425 -0.489 0 40 GBAB NS(=O)(=O)c1cc(Br)cnc1NCCCc1n[nH]c(=O)[nH]1 89764558 APPDTAGZFGNTFL-UHFFFAOYSA-N 377.224 -0.052 0 40 GBAB Cc1cn2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2c(=O)[nH]1 206634990 GXCIBYOBDJEERF-UHFFFAOYSA-N 375.410 -0.049 0 40 GBAB CC1(C)Cc2c(sc(NC(=O)C(=O)NCCOCCO)c2C(N)=O)CO1 6757439 ZJSXCLYDYLABHN-UHFFFAOYSA-N 385.442 -0.238 0 40 GBAB Nc1c(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1 9547858 ZXYDZZFDZHVIMC-VIFPVBQESA-N 393.429 -0.406 0 40 GBAB COCCN(CC(=O)NCC(F)(F)F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 22376963 ORVWRKIBSVDAOK-UHFFFAOYSA-N 395.382 -0.094 0 40 GBAB Cn1ccnc1[C@](O)(CC(=O)N1CCN(S(C)(=O)=O)CC1)C(F)(F)F 48356602 OZVSLOCTOPLZNX-GFCCVEGCSA-N 384.380 -0.336 0 40 GBAB CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)CN2Cc3ccccc3C2=O)CCO1 681944279 XDDLVVRNQKAQOM-OAHLLOKOSA-N 389.408 -0.197 0 40 GBAB COC(=O)C1=CO[C](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)=C2O)[C@@H]2C(CO)=CC[C@H]12 1560407485 FHAZTGYDUIJISE-CQBPIDLBSA-N 385.345 -0.460 0 40 GBAB CC(=O)Nc1ccc(S(=O)(=O)N2CCn3c2nc(N(C)C)nc3=O)cc1 16855432 KGFQRGFYTCYUOE-UHFFFAOYSA-N 378.414 -0.128 0 40 GBAB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O 24244271 XLVXEZAWQKEIKF-INIZCTEOSA-N 388.490 -0.163 0 40 GBAB COCCN1[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]2OCCS1(=O)=O 1534645767 AKCFAVFLXWAAPS-NEPJUHHUSA-N 396.512 -0.202 0 40 GBAB CN(C)N([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc12 575426754 ZHZLSCFBSPGLCW-QWHCGFSZSA-N 385.467 -0.140 0 40 GBAB COc1ccc2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 8879486 AMBFLIPUZQEWBV-ZIAGYGMSSA-N 381.406 -0.073 0 40 GBAB biogenic Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCN3CCOCC3)[C@@H]4C2=O)no1 20591355 DRLWPJFKCONNJD-NVQRDWNXSA-N 388.424 -0.282 0 40 GBAB CC1(C)NC(=O)N(C[C@H](O)CN2CCN(CCc3ccccn3)CC2)C1=O 61721377 HXRDBCPQBFDYRI-MRXNPFEDSA-N 375.473 -0.067 0 40 GBAB CC(=O)NCC(=O)N1CCC2(CC1)O[C@H](C(=O)NC(C)C)Cn1ccnc12 96243673 SUYPJPWHUHRBCU-AWEZNQCLSA-N 377.445 -0.240 0 40 GBAB CN1CCN(S(=O)(=O)c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1 222155289 AHYDSIRSVMCQLY-UHFFFAOYSA-N 384.307 -0.124 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)[C@H]1CCS(=O)(=O)C1 324486757 NKVKUNLHOFCSAD-LBPRGKRZSA-N 377.440 -0.137 0 40 GBAB COc1ccc(S(=O)(=O)N2C[C@@H]3OCCS(=O)(=O)N(C)[C@@H]3C2)cc1 1534639790 DMMMEELSWAYPPL-KGLIPLIRSA-N 376.456 -0.272 0 40 GBAB Cc1nc(N2CCOCC2)cc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)n1 1889109323 NVQOZASKPQWDGH-UHFFFAOYSA-N 387.444 -0.252 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1 15514278 RPWLCIXRURZFAE-UHFFFAOYSA-N 387.421 -0.202 0 40 GBAB CC(=O)Nc1cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1F 79111879 SWPOBWAGMGPGQT-JTQLQIEISA-N 384.389 -0.885 0 40 GBAB NC(=O)COc1ccc(S(=O)(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1 618256187 ONSUTOPULSURDR-UHFFFAOYSA-N 381.410 -0.680 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCCn2nc(-n3cccn3)ccc2=O)CC1 70640969 NYXGQYVLGUHNHN-UHFFFAOYSA-N 394.457 -0.783 0 40 GBAB CO[C@@H](CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccsc1 96097419 HAEZFGDHMUPACW-NSHDSACASA-N 377.426 -0.001 0 40 GBAB COC(=O)[C@H]1CS[Sn]2(N1)N[C@H](C(=O)OC)CS2 196001377 XSYRQFZLZITXNF-NQCAZLHCSA-L 385.055 -0.822 0 40 GBAB COCCN1CCN(C[C@@]2(O)CN(C(=O)Cc3ccccc3)CC[C@@H]2O)CC1 585286182 WTOUZQKQXAACPI-PZJWPPBQSA-N 391.512 -0.183 0 40 GBAB O=C(C1CCOCC1)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332243172 OYVRDBOQESVMPR-HNNXBMFYSA-N 388.486 -0.860 0 40 GBAB COC(CNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1)OC 4337142 ZQQSBASMDWAFGY-CYBMUJFWSA-N 399.831 -0.010 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 4337234 ATPCTSGUYMWDDC-OAHLLOKOSA-N 392.412 -0.992 0 40 GBAB O=C(NCCN1CCOCC1)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 35353086 TYHHNGMEUUJACP-UHFFFAOYSA-N 388.403 -0.009 0 40 GBAB Cc1c(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cnn1C 40081185 APRUILSHNOQETB-BETUJISGSA-N 385.490 -0.160 0 40 GBAB COC(=O)Cc1c(C(=O)OC)sc2nc(CN(C)CC(N)=O)nc(O)c12 40151445 LAZXEEIDQJTANG-UHFFFAOYSA-N 382.398 -0.184 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 227686520 BJHCMVVNTYWKCY-STQMWFEESA-N 391.457 -0.423 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC1=C[C@@H]2OC(=O)CC(C)=C2C=C1 4950135 MENWXWKPIZQEAC-WXPQKEBOSA-N 381.381 -0.968 0 40 GBAB C[Sn]1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1ccc(=N)nc1O 263605229 PLYHFFKKARTMJA-ZOTDMITESA-N 389.984 -0.556 0 40 GBAB CC(=O)NC[C@]1(O)CCN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O 585270819 BKLXXMIRDJJGIM-WOJBJXKFSA-N 377.485 -0.047 0 40 GBAB Cc1ccccc1OC[C@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 12463128 QYSYTARKVIFQQR-GFCCVEGCSA-N 389.412 -0.424 0 40 GBAB biogenic CS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@H](CO)c2ccccc2)CC1 20745301 IUKRYYWMXIAMQG-OAHLLOKOSA-N 383.470 -0.280 0 40 GBAB CN(C)C(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(S(=O)(=O)N(C)C)C2 96083028 IMQRHCDPLVNXBV-CZUORRHYSA-N 382.490 -0.358 0 40 GBAB COc1cccc(C2=NN(CCO)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)c1 4284937 YOBVYQQTGNHADI-UHFFFAOYSA-N 384.396 -0.341 0 40 GBAB Nc1nc(NCCc2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 5395600 XVCLWWVXSSFVJE-SYEQVDHESA-N 386.412 -0.325 0 40 GBAB O=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCCN1C(=O)CSC1=O 9596476 CESTWVHKWJQZHR-UHFFFAOYSA-N 390.381 -0.369 0 40 GBAB NC(=O)c1nn(CC(=O)N2CCN(C(=O)C3CC3)CC2)c(=O)c2ccccc12 12932899 MSJRINSAXPJTGE-UHFFFAOYSA-N 383.408 -0.424 0 40 GBAB CC(=O)OC[C@H]1O[C@H](n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@@H]1O 16916016 YAYUJIUPYQEMDW-GIDNPQMSSA-N 388.178 -0.647 0 40 GBAB Cc1ccnc2nc(C(=O)OCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)nn12 17536987 SOBRAHRANCOHNR-GFCCVEGCSA-N 393.425 -0.232 0 40 GBAB COc1ccccc1N1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 35604890 VWFMIURXRUMGKE-UHFFFAOYSA-N 387.440 -0.320 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCc2ccnc(N3CCOCC3)n2)CC1 224218621 HIXRGYWBWQZGEB-UHFFFAOYSA-N 383.474 -0.399 0 40 GBAB COCCN1C[C@]2(COCC1=O)CN(C(=O)CN(C)C(C)C)C[C@H]2N(C)C 1565547273 HYFVJLLKAGCGCC-VQIMIIECSA-N 384.521 -0.409 0 40 GBAB CO[C@H]1CN(C(C)=O)CCCN(Cc2ncc[nH]2)CCCCOC[C@H](O)[C@@H]1O 2037958353 QJEWGAUWZNKPCY-LNLFQRSKSA-N 398.504 -0.003 0 40 GBAB O=C(CN1C(=O)CNC1=O)N1CC(C(=O)N2CCN(c3ccccc3)CC2)C1 19748543 CVWZCBFMJVGLJI-UHFFFAOYSA-N 385.424 -0.655 0 40 GBAB Cn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)N3CCOCC3)CC2)c1=O 575616489 QNFVBNODVQETSG-UHFFFAOYSA-N 399.395 -0.186 0 40 GBAB CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 3381827 ATVMNUGDUMRPKW-LLVKDONJSA-N 393.421 -0.264 0 40 GBAB C[C@@H](C(=O)N1CCN(C=O)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13596089 ILHQYQVHGOQVHP-ZDUSSCGKSA-N 397.453 -0.087 0 40 GBAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 21461707 PHPNGHQUHCDZCZ-CQSZACIVSA-N 383.408 -0.250 0 40 GBAB O=C(NCC(=O)N1CCN(c2ccccc2)CC1)N[C@H]1CCS(=O)(=O)C1 36360509 DGELCFQNBOZKMU-AWEZNQCLSA-N 380.470 -0.179 0 40 GBAB CC(C)CNC(=O)CN1CCN(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 71280329 KNPDQKCPNGSUCE-AWEZNQCLSA-N 383.493 -0.933 0 40 GBAB Cc1cncc(CN2C[C@H](C(=O)NC3CS(=O)(=O)C3)C3(CCOCC3)C2)n1 585101998 UUPVXTVXOBVDNF-MRXNPFEDSA-N 394.497 -0.073 0 40 GBAB COc1cc2c(cc1OC)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)CC2 35310614 RFMNFYHIHIDQSV-UHFFFAOYSA-N 388.424 -0.076 0 40 GBAB CC(=O)N1CCCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccccc3)[C@H]2O)CC1 514289026 MDROTRMCYFHQID-OKZBNKHCSA-N 397.497 -0.353 0 40 GBAB biogenic,in-vitro O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCC[C@H](O)C3)CC2)Nc2ncccc21 19346608 PDIWVSUGIMOJDW-ORAYPTAESA-N 387.440 -0.071 0 40 GBAB CCCCCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370462 AVAYUKRRNJSJBR-UHFFFAOYSA-N 392.460 -0.092 0 40 GBAB CCn1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nnc1SCC(=O)O 95946449 NUZINTLDJKZGRZ-UHFFFAOYSA-N 379.402 -0.730 0 40 GBAB Cn1nccc1C(=O)N1C[C@H]2c3nc(=O)c(C(=O)NCC4CC4)cn3C[C@H]2C1 306130564 JJVJQMNRANBALT-QWHCGFSZSA-N 382.424 -0.014 0 40 GBAB CCS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)cc1 55235815 GDOLICWIBXKZGE-UHFFFAOYSA-N 375.472 -0.728 0 40 GBAB CC(=O)Nc1ccc(CN[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)cc1 77265018 BGYAPQBHJAXXHD-KURKYZTESA-N 392.456 -0.095 0 40 GBAB biogenic,in-vitro COCCCNC(=O)Cn1nc2n(c1=O)CCN(Cc1cccc(F)c1)C2=O 98213197 RNOVCTLYOJPUCV-UHFFFAOYSA-N 391.403 -0.007 0 40 GBAB O=C1CN(CC(=O)N2CCC([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)CC2)C(=O)N1 257254995 KFRIUKVLBCYXQM-CQDKDKBSSA-N 379.417 -0.789 0 40 GBAB O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O 643432496 SHWALUFGMFZTGY-CHWSQXEVSA-N 384.385 -0.111 0 40 GBAB Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1 12603861 QSVYDPWMNJENRM-CIRFHOKZSA-N 394.472 -0.326 0 40 GBAB biogenic,in-vitro O=S1(=O)CC[C@@H](NCCN2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)C1 40177473 FWUFADWZRXOKRB-HUUCEWRRSA-N 379.548 -0.996 0 40 GBAB COCCN1C(=O)[C@H]2CN(C(=O)c3cncnc3)CCN2C12CCOCC2 1772595380 QYVYCKQSIRBFTB-OAHLLOKOSA-N 375.429 -0.402 0 40 GBAB COc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3383681 XXMHDYOWRZEDDI-UHFFFAOYSA-N 391.380 -0.130 0 40 GBAB COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(C)=O 5398282 IWKFXAOZWKQPJA-IUODEOHRSA-N 397.453 -0.414 0 40 GBAB biogenic,in-vitro COc1ccccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(C(C)=O)CC2)[C@H]1O 20463674 ZBDKAQNXPPFKJR-LTFPLMDUSA-N 391.468 -0.198 0 40 GBAB biogenic,in-vitro CCNS(=O)(=O)c1cccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OC)c1 25022593 UUTROKXEUQBURQ-CYBMUJFWSA-N 383.426 -0.512 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)Cc2cscn2)CCO1 663028165 ZFAOCDUZTJVSEG-NSHDSACASA-N 377.444 -0.741 0 40 GBAB CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccc3c(c2)nnn3C)CCO1 681944166 UNBQAVNSURUISF-CYBMUJFWSA-N 375.385 -0.258 0 40 GBAB Cc1c(S(=O)(=O)N2CCN(C(=O)c3nc4ncccn4n3)CC2)cnn1C 2808846 VWALUZCZXKVVKQ-UHFFFAOYSA-N 390.429 -0.687 0 40 GBAB COc1ccc2c(C)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 8879488 AMBFLIPUZQEWBV-UONOGXRCSA-N 381.406 -0.073 0 40 GBAB biogenic CS(=O)(=O)N1CCCN(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)CC1 58167078 ACSROBCOXZNFAB-OAHLLOKOSA-N 396.469 -0.767 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(O)nc(O)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 1569985901 IULHXCCRTAJQME-XYHOJCAOSA-N 396.312 -0.481 0 40 GBAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 9509206 FINPWDISOAXORD-NSHDSACASA-N 390.439 -0.945 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575423649 PNFWJPOMORGQKP-KBPBESRZSA-N 376.500 -0.281 0 40 GBAB O=C(CN1C(=O)CCC1=O)Nc1cccc(NC(=O)CN2C(=O)CCC2=O)c1 4086468 PGQNGLAGHGVUIU-UHFFFAOYSA-N 386.364 -0.138 0 40 GBAB Cc1csc(=O)n1CCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 10022369 GRYPTRCNWRJACG-UHFFFAOYSA-N 382.398 -0.986 0 40 GBAB Cn1c(=O)c2cc(C(=O)NCC(C)(C)N3CCOCC3)cnc2n(C)c1=O 12756966 OKKZWMKUZLBPJJ-UHFFFAOYSA-N 375.429 -0.527 0 40 GBAB O=CN1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)CC1 30847393 PUNFXXKFZUYIHJ-UHFFFAOYSA-N 381.454 -0.237 0 40 GBAB CC(C)c1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420464 IWOCWLUFXOLSCY-GJZGRUSLSA-N 376.500 -0.164 0 40 GBAB CC1CCN(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 6024346 NIQOTXZUAXTUDY-UHFFFAOYSA-N 377.401 -0.765 0 40 GBAB O=C(NC1CCCCC1)N[C@@H]1C=C(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O 8295000 YICBMGXUFIKTNG-ZJIFWQFVSA-N 394.472 -0.566 0 40 GBAB biogenic,in-vitro CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnnn2C[C@H]2CCCO2)C1=O 8735759 HGOKDUPNBURUFK-YMTOWFKASA-N 383.434 -0.304 0 40 GBAB CC(C)CS(=O)(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O 225510223 RSXLSIOVCWOCKB-NGFQHRJXSA-N 375.495 -0.975 0 40 GBAB biogenic,in-vitro CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3nccs3)C2)C1 514290306 WZUZBSXKFCPWSW-HUUCEWRRSA-N 393.513 -0.499 0 40 GBAB biogenic,in-vitro Cc1ccc(Cl)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O 575425517 FQKILYYYYVUZEN-RYUDHWBXSA-N 383.875 -0.211 0 40 GBAB CC1=NN(CC(N)=O)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 10387154 DSPAWAUGBOQDFQ-UHFFFAOYSA-N 399.386 -0.235 0 40 GBAB CNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CCCC(=O)O)[C@H](O)[C@@H]3O)c12 257214458 CMCLAJWZTDKVNH-OBPYKSBLSA-N 378.389 -0.726 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 575422821 CJTYPSLHBBCMFY-NEPJUHHUSA-N 377.440 -0.463 0 40 GBAB Cc1cc(C)n(CCCNC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1 22929693 SENKNXBHZBZPMS-KRWDZBQOSA-N 397.545 -0.189 0 40 GBAB Cn1nnnc1SCC(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1 70641094 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OXWFXQJESIVNCY-TXEJJXNPSA-N 384.341 -0.581 0 40 GBAB CCn1nnc2c(N3CC(C(=O)Nc4nc(CC(N)=O)cs4)C3)ncnc21 96096801 MHSNMAAOVXXAGI-UHFFFAOYSA-N 387.429 -0.200 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C 575423655 PNFWJPOMORGQKP-ZIAGYGMSSA-N 376.500 -0.281 0 40 GBAB COC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 14675105 YZBYZIRZXKEISD-UHFFFAOYSA-N 384.410 -0.131 0 40 GBAB Cc1nnc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)s1 15882262 NOUIHBRSUWDJQB-UHFFFAOYSA-N 381.443 -0.139 0 40 GBAB CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NC(C)C)O[C@@H]3[C@@H]2O)CC1 225513308 LCXZFMFUJDWARV-SGFSRKTBSA-N 383.489 -0.213 0 40 GBAB biogenic,in-vitro COCCC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N(C)C)ncnc32)[C@@H](O)[C@@H]1O 257221159 DNTFSLYSXXSEHD-YIKOMLBNSA-N 378.433 -0.530 0 40 GBAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCN(C)C 11904565 UHBOQTDIOQZLMA-UHFFFAOYSA-N 375.472 -0.099 0 40 GBAB CS(=O)(=O)N1CCCN(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)CC1 24925790 ACSROBCOXZNFAB-HNNXBMFYSA-N 396.469 -0.767 0 40 GBAB O=S1(=O)CC[C@H](NCCN2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)C1 40177475 FWUFADWZRXOKRB-LSDHHAIUSA-N 379.548 -0.996 0 40 GBAB Cc1ccc(=O)n([C@@H](C)C(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)n1 206908015 SHCGMLDLTLUJQY-AWEZNQCLSA-N 395.427 -0.168 0 40 GBAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@@H]12 245204573 DMJNNHOOLUXYBV-ZNSCXOEOSA-N 383.470 -0.308 0 40 GBAB C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 16026494 KUMWGWASVPOGJW-NOALOWDQSA-N 385.420 -0.033 0 40 GBAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCS(C)(=O)=O)CC2)o1 40154144 JYFOAULPAYQXAX-UHFFFAOYSA-N 394.471 -0.193 0 40 GBAB Cn1c(=O)c2c(nc(NC[C@H](O)CO)n2Cc2ccccc2Cl)n(C)c1=O 8642822 XJLPWRNGAPZTIW-NSHDSACASA-N 393.831 -0.100 0 40 GBAB Cn1ccnc1-c1nnc2n(c1=O)CC[C@]21CCN(C(=O)c2ccnn2C)C1 306132049 KWODCGUCENRXOE-SFHVURJKSA-N 380.412 -0.040 0 40 GBAB COC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@](C(=O)OC)(C[C@H](C(=O)OC)C2=O)C1=O 640221 JSXRWQPMFIVIQA-PIENQADHSA-N 384.337 -0.781 0 40 GBAB biogenic CS(=O)(=O)N1CCC(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1 20031744 LRQAUBJNEATNDL-UHFFFAOYSA-N 375.472 -0.378 0 40 GBAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 20638725 YLRVGKFJYVSLSS-MRXNPFEDSA-N 387.440 -0.884 0 40 GBAB COc1ncccc1NC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1 50076327 FQFBLFKUCYLZDV-UHFFFAOYSA-N 375.385 -0.085 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCCn2nnc3ccc(F)cc3c2=O)CC1 245020841 MJWZLWYYNAYLAL-UHFFFAOYSA-N 397.432 -0.282 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)CC1 575414562 KNGDMXAQRZADSL-ZDUSSCGKSA-N 393.473 -0.509 0 40 GBAB COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4557050 DPOQCELSZBSZGX-BGPZULBFSA-N 376.314 -0.758 0 40 GBAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)OC)[C@H]4C(=O)NCCN4[C@H]3C2=O)cc1 103102448 FRPDLBDJRCTWPR-APIJFGDWSA-N 387.392 -0.454 0 40 GBAB CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 245283998 POOQFLLMEIHRRF-RBGFHDKUSA-N 375.374 -0.321 0 40 GBAB biogenic COc1ccc(C)cc1S(=O)(=O)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1 575425097 XNECJGYAFVKPIW-OLZOCXBDSA-N 393.483 -0.465 0 40 GBAB CN(C)S(=O)(=O)c1ccc(CC(=O)N2CCS(=O)(=O)CCO2)cc1 1617577463 LVFZDVKUNIZHFR-UHFFFAOYSA-N 376.456 -0.332 0 40 GBAB C[C@@H]1NC(C(=O)N2CCC3(CC2)C[C@H](O)CNC3=O)=NN(c2ccccc2)C1=O 1636316651 JEIJHVACGCHOIS-ZFWWWQNUSA-N 399.451 -0.186 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccco2)C1 2498938 HYQZBEVISDBKSK-NSHDSACASA-N 396.425 -0.318 0 40 GBAB C[C@@]1(c2ccco2)NC(=O)N(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1=O 12742709 BGQDHFQLWDZOPB-SFHVURJKSA-N 397.347 -0.219 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 22778624 YGRQZCGELGOPCQ-QGZVFWFLSA-N 379.480 -0.092 0 40 GBAB O=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)CC1 24947374 AZUYDXWWDRREID-PBHICJAKSA-N 387.436 -0.033 0 40 GBAB CN(C)S(=O)(=O)N1CCN(C(=O)Cn2nc3c(cc2=O)CCCCC3)CC1 96344465 WXELLBRHVLKCAN-UHFFFAOYSA-N 397.501 -0.537 0 40 GBAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(N)=O 12558107 ZIMBNAQAYOEBGU-LLVKDONJSA-N 385.442 -0.196 0 40 GBAB CCOC(=O)COC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 16222327 DOTBCAZLUMSUGK-UHFFFAOYSA-N 386.426 -0.196 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)c1 575420494 CGEICDWBQPHIEP-RYUDHWBXSA-N 394.471 -0.671 0 40 GBAB C[C@@H](C(=O)N1CCN(S(=O)(=O)C2CC2)CC1)n1nc2c(cc1=O)CCC2 585150117 BBCWISDGNXSIJA-LBPRGKRZSA-N 380.470 -0.071 0 40 GBAB COc1ccccc1-n1c(C)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12 4303906 WVLPACHQVISSDM-UHFFFAOYSA-N 382.380 -0.059 0 40 GBAB CCc1cccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)c1 4371018 MSNXBGQKYUHYSI-GFCCVEGCSA-N 388.428 -0.278 0 40 GBAB CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC 33248425 FJQYNWJMDDZCMM-UYTYNIKBSA-N 385.413 -0.446 0 40 GBAB Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(CC(N)=O)CC1 53040543 XECBJUWYXHZEQL-UHFFFAOYSA-N 375.472 -0.810 0 40 GBAB NC(=O)C[C@H](N)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773689 FIHFUMKEEZWYOY-HNNXBMFYSA-N 386.456 -0.264 0 40 GBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(C)c1C 62725251 AUEVUAPYHDXNFK-DLPRDNSUSA-N 399.421 -0.206 0 40 GBAB COc1ccc(C(=O)CN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC 575422498 LOVUSVHAZQAZJK-DGCLKSJQSA-N 387.410 -0.569 0 40 GBAB O=C(O)c1cc(=O)n(CCCCCCn2c(=O)cc(C(=O)O)[nH]c2=O)c(=O)[nH]1 1760205 KEPFMWAUHOPSKP-UHFFFAOYSA-N 394.340 -0.956 0 40 GBAB Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 12778283 HPCUJUVEBZUZKE-UHFFFAOYSA-N 398.470 -0.389 0 40 GBAB O=C1CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CCN1 19718821 QDUIATRQALIUSV-UHFFFAOYSA-N 380.470 -0.481 0 40 GBAB CNC(=O)CN1CCC(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1 51135789 LUUURSMHQMRFGS-UHFFFAOYSA-N 395.485 -0.634 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)NCCN[C@H]2CCS(=O)(=O)C2)c1 575420988 HBAXZXBHGRBVPQ-NSHDSACASA-N 378.472 -0.241 0 40 GBAB CSc1ncnc2c1ccn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 5462306 RDLNVHQUQZBWDF-FNOROQBZSA-N 377.315 -0.118 0 40 GBAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CC2 15327263 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C[Sn]1(C)O[C@@H]2[C@@H](n3ccc(=N)nc3O)O[C@@H](CO)[C@H]2O1 263605227 PLYHFFKKARTMJA-BMWLADNOSA-N 389.984 -0.556 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575421960 JVZSNIILWBMMKS-OLZOCXBDSA-N 391.467 -0.155 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@@H]1O 575426003 KINMLTDOZIXOJR-RYUDHWBXSA-N 382.891 -0.244 0 40 GBAB CC(C)(O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@H](O)C(/C=C/C=C/CCC(=O)O)=C(CO)[C@H]2O1 1772591185 KQPJYNSLTHERMP-LCLAMMOKSA-N 384.425 -0.353 0 40 GBAB CN1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1 19589744 XMFJKXAPXSGVTD-IBGZPJMESA-N 386.456 -0.280 0 40 GBAB O=C(CN1CCN(CCO)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 40161490 XGWWPWQHUPYVIK-QGZVFWFLSA-N 387.546 -0.055 0 40 GBAB C[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)cc2NC1=O 227168370 LUBFVSKCCZIGJI-JTQLQIEISA-N 389.455 -0.328 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)c1 575420492 CGEICDWBQPHIEP-NEPJUHHUSA-N 394.471 -0.671 0 40 GBAB CCCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 15894146 XAMXMSZRQHPMRX-QYVSTXNMSA-N 389.305 -0.429 0 40 GBAB in-vivo O=C1CN(CC(=O)N2CC(C(=O)N3CCN(c4ccccc4)CC3)C2)CCN1 19748691 LNGDDBPDUQMCKC-UHFFFAOYSA-N 385.468 -0.775 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1 20728016 PDTPONLULBLUTR-UHFFFAOYSA-N 384.458 -0.169 0 40 GBAB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc(C)c(=O)n1N 108262522 DLGXMSZUJMUKAT-LBPRGKRZSA-N 393.425 -0.641 0 40 GBAB COc1ccc(C(=O)CN(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1OC 575421930 JIJBFLVQACPLEK-UONOGXRCSA-N 387.454 -0.271 0 40 GBAB Cc1nc(SCC(=O)NC[C@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 4138823 KKGFXHNTMANVPE-SNVBAGLBSA-N 379.442 -0.277 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1C(=O)N1CCOCC1 8404880 GHMBMHIPTIRHPI-UHFFFAOYSA-N 397.453 -0.370 0 40 GBAB CN(C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O)[C@@H]1CCS(=O)(=O)C1 10911397 XMZYOZUNFJJBKE-MRVPVSSYSA-N 395.359 -0.389 0 40 GBAB NC(=O)[C@H]1CN(C(=O)Cn2nnn(-c3ccccc3)c2=O)c2ccccc2O1 11296026 SRDVSWZFRQQVLA-OAHLLOKOSA-N 380.364 -0.292 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)[C@H]2CCS(=O)(=O)C2)c1 13030249 VVNRLWBIENQXSF-JTQLQIEISA-N 393.439 -0.034 0 40 GBAB CN(C)CCn1nc([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)c2cccnc21 19583201 QXNCBZIZKFXHHM-ZDUSSCGKSA-N 394.501 -0.142 0 40 GBAB COc1ccc(OC)c(NC(=O)Cn2c(=O)c(N(C)C)c(N)n(C)c2=O)c1 32739573 IRVZXCMWUDWCGL-UHFFFAOYSA-N 377.401 -0.149 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(C)c1C 216305536 AUEVUAPYHDXNFK-TZHJVIJJSA-N 399.421 -0.206 0 40 GBAB COc1cc(C(=O)N2CCO[C@]3(COCCN(CC(=O)N(C)C)C3)C2)on1 1614933277 CYLJODGQQIXIDW-KRWDZBQOSA-N 382.417 -0.685 0 40 GBAB O=C(C1CC(F)(F)C1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2 2332243234 UFWOAOAESPMFAF-NSHDSACASA-N 376.385 -0.282 0 40 GBAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 3424045 ZQTIVCUOPHXIKJ-NXEZZACHSA-N 396.425 -0.109 0 40 GBAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O 12794752 MUBLPXUAEAHSLK-WBMJQRKESA-N 386.474 -0.409 0 40 GBAB COCCNC(=O)CN(C)CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C 22011619 ZQASKVPOVLHNBP-LBPRGKRZSA-N 398.485 -0.694 0 40 GBAB O=C(CN1CCN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1)NC1CC1 105278352 MFEUEBCANJVKRL-UHFFFAOYSA-N 399.451 -0.497 0 40 GBAB CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2o1 239309359 HKIKAXXIWJHWLY-UELOOKOOSA-N 394.376 -0.547 0 40 GBAB biogenic,in-vitro CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCc4cncn4C3)CC2)CC1 572789662 UIYDRMQOWIOTBT-OAHLLOKOSA-N 396.517 -0.918 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCO[C@@]2(COCCN(c3cnccn3)C2)C1 1565556612 XDEWRNKVRHPUHY-MRXNPFEDSA-N 384.458 -0.655 0 40 GBAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2nc(N)nc(N(C)C)n2)c1 23104561 OCXDFWPAOMNHPD-UHFFFAOYSA-N 381.462 -0.240 0 40 GBAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc(C3CC3)nc21 29959293 QTDVUYNVMUJDBH-SNVBAGLBSA-N 392.437 -0.101 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CCSc1ncccn1 89741538 HLBZVSNNGXJGEX-UHFFFAOYSA-N 388.457 -0.585 0 40 GBAB CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664943 JRZQXPYZEBBLPJ-UVPYHEFZSA-N 390.341 -0.367 0 40 GBAB Cc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1CCO 11905755 JZVYCSGESVIKLC-UHFFFAOYSA-N 398.466 -0.009 0 40 GBAB CCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(S(C)(=O)=O)CC3)C1=O 96036558 JQMOUERHPRMAFA-HNNXBMFYSA-N 393.531 -0.458 0 40 GBAB C[C@H](/C=C/[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500807 MRPDHXXPDCVBPQ-YVQXSOQQSA-N 390.473 -0.704 0 40 GBAB endogenous,in-man COC(=O)[C@]1(Sc2ccccc2)C[C@@H]2OC(=O)N[C@@H]2[C@H]([C@@H](O)[C@H](O)CO)O1 504250154 PWTWMNLOCAQKPJ-KSHTZOTPSA-N 399.421 -0.372 0 40 GBAB O=C(O)C[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 4090299 APSHMGJODIVGBT-OLZOCXBDSA-N 389.364 -0.190 0 40 GBAB biogenic COc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1 5975416 WGHMAKIBEJZZFR-NSHDSACASA-N 384.410 -0.729 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3O)CC2)n(C)c1=O 8393644 QCWSLIBLUKXMFQ-UHFFFAOYSA-N 398.423 -0.512 0 40 GBAB NC(=O)Cn1c(CO)cnc1SCC(=O)NCc1ccc2c(c1)OCO2 9827646 KUOZFOYNVOYHRO-UHFFFAOYSA-N 378.410 -0.002 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)C2CN(C(=O)COc3ccccc3F)C2)CC1 70637471 DYSFBQVDQMIIBZ-UHFFFAOYSA-N 399.444 -0.233 0 40 GBAB CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O 2317115 ZDZVTSOGPRMMRI-UHFFFAOYSA-N 383.430 -0.266 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8627284 PIVUHZDEQVNROV-BCZWGYKPSA-N 394.340 -0.075 0 40 GBAB CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cn1 13960064 GVVSTSDXJKKBLX-ABAIWWIYSA-N 394.409 -0.182 0 40 GBAB COCC(=O)NC[C@@]1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 257199888 ABDPSXLUSUCPIP-ZDUSSCGKSA-N 380.323 -0.605 0 40 GBAB NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc2ccccc2c1 575421654 KNTZUBJQDOUXFN-JKSUJKDBSA-N 384.479 -0.053 0 40 GBAB Cc1cc(C)c(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575421692 LELPUPJFZFZWBC-KBPBESRZSA-N 376.500 -0.362 0 40 GBAB COc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)c(OC)c1 575426081 LYWFYHQHMPOOFC-VXGBXAGGSA-N 394.471 -0.671 0 40 GBAB CCNC(=O)NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 38641224 KNJLOUFFYFRPRE-OAHLLOKOSA-N 376.413 -0.184 0 40 GBAB O=S1(=O)C[C@@H](O)[C@H](N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1 39982547 DXRMVHLVAGRWSU-CHWSQXEVSA-N 394.902 -0.196 0 40 GBAB CC(=O)N[C@H]1[C@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@@H](CO)[C@@H](O)[C@H]1O 62725249 AUEVUAPYHDXNFK-OIUQYKKBSA-N 399.421 -0.206 0 40 GBAB COCC(=O)NC[C@]1(O)CN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O 257282514 OUABRKIMOLKDKT-QUCCMNQESA-N 393.484 -0.811 0 40 GBAB C[C@]1(O)CC2(CCN(C(=O)CCC(=O)O)CC2)OC[C@@H]1n1ccc(O)nc1=O 257299125 ROVLAVDHXJAVFX-SJCJKPOMSA-N 395.412 -0.113 0 40 GBAB COc1cccc(OC)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 2653216 MEFNWACGWGEBPS-UHFFFAOYSA-N 377.353 -0.277 0 40 GBAB Cc1ccc(C(=O)N2CCN(C=O)CC2)cc1S(=O)(=O)N1CCOCC1 13669308 LYAVUGWDFZRALF-UHFFFAOYSA-N 381.454 -0.070 0 40 GBAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 16022266 CJRJKVFAPVPGOC-JTUDCMKOSA-N 387.436 -0.003 0 40 GBAB O=C(N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O)c1ccc(F)c(F)c1 1615118472 FSCBPBAWGHWZOH-RJZRQDKASA-N 397.334 -0.854 0 40 GBAB CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)n1C 5760569 GOXLCTCOVHKDEO-AIKLKQDHSA-N 382.236 -0.884 0 40 GBAB C[C@H](NC(=O)c1ccoc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 71808704 OGLDNVQCMWISOS-JSGCOSHPSA-N 397.453 -0.497 0 40 GBAB CN(C)Cc1cn(C[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]2O)nn1 225510082 NMSROQBOFKXXMY-YYQUZTFQSA-N 395.485 -0.572 0 40 GBAB biogenic,in-vitro CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)COc2cccnc2)CCO1 548681559 QEMGCKQHGWDLIW-CYBMUJFWSA-N 387.414 -0.966 0 40 GBAB Cn1cccc(C(=O)NCc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1=O 575608227 XANYEMNWCLSSPS-UHFFFAOYSA-N 399.455 -0.063 0 40 GBAB CS(=O)(=O)NC[C@@H]1CCC2(CN(S(=O)(=O)c3cccnc3)C2)OC1 585105433 WLIYSQYYPSYZHF-LBPRGKRZSA-N 375.472 -0.200 0 40 GBAB Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C)CC1 20638886 IJYXKTRMIAXSFS-KRWDZBQOSA-N 387.484 -0.102 0 40 GBAB O=C1N[C@H]2OCCC[C@H]2[C@H](C2CCN(C(=O)Cn3ccc(O)nc3=O)CC2)N1 257331538 XTHRQEOBOUYYPJ-RCBQFDQVSA-N 391.428 -0.378 0 40 GBAB Cc1cc(NC(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)no1 58044555 YXWYAOVEZYBHDK-LLVKDONJSA-N 392.459 -0.351 0 40 GBAB Cc1cc(C)n(CC(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)n1 40087198 QXYSAOYZVWSCMB-HZPDHXFCSA-N 399.517 -0.002 0 40 GBAB COC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)C(=O)OC 1597546693 IHGFIAFFDAEUAO-STQMWFEESA-N 383.376 -0.967 0 40 GBAB Cc1cnc(CNC(=O)C[C@@H]2COC[C@H]3CN(S(=O)(=O)N(C)C)C[C@@H]23)cn1 2055772394 FIZBZYHYQSMATG-FMKPAKJESA-N 397.501 -0.208 0 40 GBAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2ncnc3c2cnn3C)CC1 12780366 PPTQRCRIEQRWKS-UHFFFAOYSA-N 395.470 -0.068 0 40 GBAB CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)cc1OC 105822805 FJQYNWJMDDZCMM-DISONHOPSA-N 385.413 -0.446 0 40 GBAB COC(=O)c1cc(NC(=O)CN2CC[C@H](CO)[C@H](O)C2)cc(C(=O)OC)c1 618900709 YOAKGHWWRXOPMD-IAQYHMDHSA-N 380.397 -0.127 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16025256 XJDDAAIGTJYBIO-IBWPGLOJSA-N 386.408 -0.681 0 40 GBAB O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)NC[C@@H]1CCCO1 16849764 KVJHDJKVWAWTDV-RYUDHWBXSA-N 395.441 -0.752 0 40 GBAB CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)CCn1nc2ccccn2c1=O 79094014 WTHWRCISPKXRNY-STQMWFEESA-N 381.458 -0.280 0 40 GBAB CC1(C)CN(S(=O)(=O)N2CCCN(CC(=O)N3CCCC3)CC2)CCO1 95464324 HHHYXLBOUDVEKY-UHFFFAOYSA-N 388.534 -0.028 0 40 GBAB CC(=O)c1ccc(NC(=O)N[C@@H]2C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]2O)cc1 3838459 APZFEYOFHXDHKD-IIAWOOMASA-N 390.396 -0.967 0 40 GBAB biogenic,in-vitro CSc1ncnc2c1ccn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O 5462310 RDLNVHQUQZBWDF-KIKITERTSA-N 377.315 -0.118 0 40 GBAB CCn1cc(CN2CCN(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)c(C)n1 19524579 HEOIOGCNOOAIQR-QGZVFWFLSA-N 397.545 -0.025 0 40 GBAB CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 96099670 PWNYZBSXOGRCJQ-UHFFFAOYSA-N 379.460 -0.395 0 40 GBAB CS(=O)(=O)NC[C@H]1COCCN1C(=O)c1ccc(Cn2cncn2)cc1 629576554 NHLPOHNUDGNHEE-HNNXBMFYSA-N 379.442 -0.283 0 40 GBAB CC(C)NC(=O)N[C@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cccn2C)C1 3839049 STLYSVNLVPBWMP-JSGCOSHPSA-N 392.460 -0.741 0 40 GBAB biogenic,in-vitro O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N[C@H]1CCS(=O)(=O)C1 8328765 HQXZOWGGAKXLEY-GTNSWQLSSA-N 393.421 -0.481 0 40 GBAB CN1C(=O)N(C)[C@@H]2[C@@H]1N(C)C(=O)N2CCN1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C 9349936 BAUMTSPYONBXGL-FIQHERPVSA-N 394.436 -0.980 0 40 GBAB Cc1ccn2c(=O)cc(CN3C(=O)N[C@H](CCS(C)(=O)=O)C3=O)nc2c1 32789122 CSEGGDLBQXLGQW-GFCCVEGCSA-N 378.410 -0.142 0 40 GBAB CCNc1nc(NCC)nc(NNC(=S)NC[C@@H]2CCS(=O)(=O)C2)n1 73667145 JDNHZFXBPIKMOA-VIFPVBQESA-N 388.523 -0.039 0 40 GBAB CCS(=O)(=O)c1ccc2oc(CN3CCN(S(N)(=O)=O)CC3)nc2c1 84811668 GLNUYPFSXAHZFK-UHFFFAOYSA-N 388.471 -0.058 0 40 GBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(S(=O)(=O)C1CC1)C2 96050470 DGKIVVYLHVBNOU-MRXNPFEDSA-N 381.458 -0.448 0 40 GBAB CCOC(=O)CNc1nc(N2CCOCC2)nc(-n2nnc(C(C)=O)c2C)n1 1074275 ONJURQDSJRZNAW-UHFFFAOYSA-N 390.404 -0.225 0 40 GBAB CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 3424046 ZQTIVCUOPHXIKJ-ZJUUUORDSA-N 396.425 -0.109 0 40 GBAB CCOC(=O)Cn1c(=O)c2c(nc3n(CCOC)c(C)c(C)n23)n(C)c1=O 4314366 AGSOOKWIBCVZDF-UHFFFAOYSA-N 377.401 -0.024 0 40 GBAB CCN1C[C@@]2(CC1=O)CN(C(=O)Cc1nc(C)no1)CCN(S(C)(=O)=O)C2 2055795922 UMPHSSIJONXHIX-INIZCTEOSA-N 399.473 -0.737 0 40 GBAB O=C(NCCO)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 4554232 SCQMGSQNNJPDTQ-GFCCVEGCSA-N 389.499 -0.094 0 40 GBAB CC(=O)O[C@H]1CO[C@@H](n2ncc(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O 6143109 WWNGRXMBPRJWRM-WKSBVSIWSA-N 387.370 -0.375 0 40 GBAB Cn1c(CNC(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O 6669735 OKCNZAKGCGUTAR-UHFFFAOYSA-N 388.380 -0.751 0 40 GBAB Cn1ncc2c(=O)n(CC(=O)NCc3ccc(N4CCOCC4)nc3)cnc21 11153943 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Cn1ccnc1[C@@]1(CNC(=O)c2ccc(-n3ccnc3)cn2)NC(=O)NC1=O 1616035160 MVMUSMAHGBWJSP-QGZVFWFLSA-N 380.368 -0.535 0 40 GBAB Cn1c(=O)c2[nH]c(CSc3nnc(N4CCOCC4)s3)nc2n(C)c1=O 95460225 OKWIQUHBUCBOBF-UHFFFAOYSA-N 395.470 -0.059 0 40 GBAB O=C(NC[C@@]1(O)COCCN(C(=O)c2ccc3[nH]nnc3c2)C1)c1ccccn1 257261391 LHCUBJUSHHQVNX-IBGZPJMESA-N 396.407 -0.014 0 40 GBAB CC[C@@]1(O)CCN(C(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)C1 548328120 PUUFQEGZCOZVRC-GOSISDBHSA-N 375.429 0.364 0 40 GBAB CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@H](C(=O)O)C(C)(C)C)CC2)CC1 663086017 KUFYDUGTQHAPJS-CYBMUJFWSA-N 390.506 -0.630 0 40 GBAB COc1cc(OC)cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 2653311 BEPKOGMBQYZQEW-UHFFFAOYSA-N 377.353 -0.277 0 40 GBAB COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4557051 DPOQCELSZBSZGX-WHPHWUKISA-N 376.314 -0.758 0 40 GBAB Cc1ccc(NC(=O)N(CCO)CCO)cc1NC(=O)N(CCO)CCO 4565413 BBJJRUCOVMDUIJ-UHFFFAOYSA-N 384.433 -0.368 0 40 GBAB COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)O 5028424 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392.437 -0.683 0 40 GBAB CC(=O)CCC1=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CC1(C)C 49601629 JVIDANAJZDBKRL-DJKVBGFSSA-N 388.457 -0.352 0 40 GBAB biogenic,in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@H]1CCS(=O)(=O)C1 79485963 HUQXRPSXTZVWCW-NWDGAFQWSA-N 375.472 -0.224 0 40 GBAB CC(C)N1CCC[C@@H](N2CCN(C(=O)CN3C(=O)NC(=O)C3(C)C)CC2)C1=O 95998238 QVIJPHHAWTXKNQ-CQSZACIVSA-N 393.488 -0.140 0 40 GBAB Nc1nc(SCc2cccnc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4707108 RSFBZYVVNXFJCK-NFOTXUCKSA-N 390.425 -0.293 0 40 GBAB COc1ccc(-n2c(C)nc3c(cnn3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2=O)cc1 5552090 AEQXSEDLDHZLIL-BORJPKMPSA-N 388.380 -0.489 0 40 GBAB O=C(NCCNS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCCC1 94993015 RYWHUCQJEXYHRU-UHFFFAOYSA-N 383.455 -0.292 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(C)C3=O)CC2)c1 102616422 BSKVUFYVBFYVEG-ZDUSSCGKSA-N 397.453 -0.233 0 40 GBAB CN(C)CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(=N)nc1O)CO2 585285637 LLSXKBKKWJBUIT-CXAGYDPISA-N 379.461 -0.297 0 40 GBAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O 643554814 BMWREQQZLCMYCF-WFASDCNBSA-N 377.397 -0.091 0 40 GBAB NS(=O)(=O)c1cc(Br)cc(C(=O)N[C@H]2COC[C@@H]2O)c1F 1615051511 VXLALCUGUBBVAI-YUMQZZPRSA-N 383.195 -0.275 0 40 GBAB N=C(N)NCCCCCCNC(=O)COC(=O)NCCCCNCCCN 3806041 LVBMFPUTQOHXQE-UHFFFAOYSA-N 387.529 -0.409 0 40 GBAB investigational COC(=O)[C@@H]1COCCN1CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 72309457 HUHPYBNAWIGAOH-AWEZNQCLSA-N 383.426 -0.903 0 40 GBAB CCc1ncc(C(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)s1 548026364 GDVPBZKWEPUJDP-SNVBAGLBSA-N 391.471 -0.107 0 40 GBAB O=S1(=O)C[C@@H](O)[C@H](N(CCO)S(=O)(=O)c2cccc3cccnc23)C1 575426535 VJRJQLLTUKJRNA-CHWSQXEVSA-N 386.451 -0.624 0 40 GBAB O=C(NCCn1ccc(O)nc1=O)[C@@H](O)[C@H](O)c1nc2ccccc2s1 1651836004 AQDMEFOWTMHKSZ-STQMWFEESA-N 376.394 -0.231 0 40 GBAB CC(=O)N[C@H]1C[C@H]2CN(Cc3ccnn3C)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242003 JWOKJOQWEPEMLF-XIRDDKMYSA-N 388.472 -0.764 0 40 GBAB Cn1c(=O)c2c(nc3n2CCCN3c2ccc(S(N)(=O)=O)cc2)n(C)c1=O 10105207 DQRAMJPYNCHHOC-UHFFFAOYSA-N 390.425 -0.377 0 40 GBAB Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(N)=O)c2=O)OCO4)n1 57354859 BCGZTTLROBIHSN-UHFFFAOYSA-N 387.352 -0.299 0 40 GBAB Cc1cc(C)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575421693 LELPUPJFZFZWBC-KGLIPLIRSA-N 376.500 -0.362 0 40 GBAB NCCOCCOCCOCCOCCOCCOCCOCC(=O)O 1542984444 FHAZSVFTGXZFBE-UHFFFAOYSA-N 383.438 -0.854 0 40 GBAB CCN1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1 19527874 HCRROIABCMAACA-UHFFFAOYSA-N 380.474 -0.773 0 40 GBAB CCOC(=O)c1c(C)nn2c(=O)cc(CN3CCO[C@H](C(=O)OC)C3)[nH]c12 66530229 JXPYLJAYWXCLIF-LBPRGKRZSA-N 378.385 -0.118 0 40 GBAB Cn1ccnc1[C@@]1(CNC(=O)c2ccc(-n3ccnn3)cc2)NC(=O)NC1=O 1616035239 UYHOOFVCNBOCOZ-QGZVFWFLSA-N 380.368 -0.535 0 40 GBAB Cc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C 6756547 RXWFTRCEZFOVLT-UHFFFAOYSA-N 394.453 -0.704 0 40 GBAB Cn1c(N)c(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)c(=O)n(C)c1=O 12550710 GBVUEHUEIGEYRH-UHFFFAOYSA-N 391.409 -0.698 0 40 GBAB CCN(C(=O)CN1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)C1CC1 32916355 LIPQFSDVOVYMNB-UHFFFAOYSA-N 397.501 -0.559 0 40 GBAB CC1(C)NC(=O)N(CC(=O)N2CCC([C@@H]3NC(=O)N[C@H]4OCC[C@H]43)CC2)C1=O 257205491 AZHRNTFFFOXRDH-UBHSHLNASA-N 393.444 -0.401 0 40 GBAB O=S1(=O)C[C@H](O)[C@@H](NCCNS(=O)(=O)c2ccc3ccccc3c2)C1 575425072 XLANWIUMUKOLGW-HOTGVXAUSA-N 384.479 -0.134 0 40 GBAB COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O 8624378 ZQWQRTQKVKUSKH-NZKYLMMGSA-N 392.452 -0.067 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2CC(=O)O)n(C)c1=O 11693968 QZIQSCXRNLZBHT-UHFFFAOYSA-N 398.423 -0.155 0 40 GBAB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(S(C)(=O)=O)C2)CC1 79060888 UIMMXWJEBKDKIP-UHFFFAOYSA-N 383.492 -0.487 0 40 GBAB CC(=O)N[C@H]1[C@H](Cc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 390822370 OINYRLQONZVRAU-BSWVEEBUSA-N 377.393 -0.370 0 40 GBAB CS(=O)(=O)N1CCN(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)CC1 548227214 LDWFVYDEGNTUTL-UHFFFAOYSA-N 391.471 -0.605 0 40 GBAB CCN(CC(=O)CN(CC)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 575425032 WULBTNBTGLHFKT-OKILXGFUSA-N 380.532 -0.427 0 40 GBAB COCCNC(=O)[C@@H]1CCC[C@@H](NC(=O)c2cnccn2)CN(C)C(=O)C1 96113280 WOROUHDTPJDJKO-ZIAGYGMSSA-N 377.445 -0.014 0 40 GBAB biogenic,in-vitro CC1(C)NC(=O)N(CC(=O)N2CCC[C@](O)(CN3CCOCC3)CC2)C1=O 257281142 ONVDBJHFFCRJDI-GOSISDBHSA-N 382.461 -0.607 0 40 GBAB Cc1c(C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)cnn1-c1ccccn1 48274406 HGZTTWXPIXUBFB-ZDUSSCGKSA-N 391.453 -0.001 0 40 GBAB COC(=O)C[C@H]1CN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CCO1 79020453 PSADFUXUVOVZLP-LBPRGKRZSA-N 379.417 -0.912 0 40 GBAB CN(CC(=O)CN(C)[C@]1(C)CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1 575424078 RQZSLWOHXOGLBL-HUUCEWRRSA-N 380.532 -0.427 0 40 GBAB OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@H]1O 4758492 UNZAHOOMFIAZES-HUEBKHCJSA-N 378.126 -0.958 0 40 GBAB C[C@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 40151801 HCFLCTFBXURQGU-NSHDSACASA-N 393.462 -0.404 0 40 GBAB CN(C(=O)c1ccc(OCCCN)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257308222 TVWZXLNQGJAXMQ-ZHALLVOQSA-N 390.484 -0.190 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022036 BGYYNXORXNANIB-PLDRTOJQSA-N 391.399 -0.037 0 40 GBAB C[C@@H](Cn1ccnc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 69816922 RMKJUIJMLQPDJW-ZDUSSCGKSA-N 391.453 -0.178 0 40 GBAB CCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 4744911 POOQFLLMEIHRRF-ARKGTOAJSA-N 375.374 -0.321 0 40 GBAB Cc1ccc(S(C)(=O)=O)cc1NCC(=O)N1CCN(S(C)(=O)=O)CC1 11038320 MZURZUOCOKRRQN-UHFFFAOYSA-N 389.499 -0.086 0 40 GBAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 32765337 FJUYGOUIOAXYNM-ONGXEEELSA-N 378.410 -0.170 0 40 GBAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCCO 101490947 BJOADZFIDOTXCW-GASCZTMLSA-N 397.497 -0.004 0 40 GBAB O=C(CN1C(=O)CCC1=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O 585147703 SIMLTFYWOODIMX-UHFFFAOYSA-N 392.437 -0.015 0 40 GBAB COc1cc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OCC(N)=O)CO[C@H]23)cc(OC)c1 4222747 ILOGBCVVOINMKT-SJXGUFTOSA-N 381.385 -0.138 0 40 GBAB biogenic,in-vitro CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140232 SBLGVNMVCDIZEN-CQSZACIVSA-N 399.425 -0.943 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16021954 WJAWSOJHTWSPNI-KTMFAHBVSA-N 390.371 -0.932 0 40 GBAB O=C(O)CCC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccncc1 9304723 DEGWGUNYYRNGLX-UHFFFAOYSA-N 385.442 -0.063 0 40 GBAB CCOC(=O)N1CCN(C(=O)C2CN(c3cc(-n4cncn4)ncn3)C2)CC1 575608517 GHMJDYKEMAFKPC-UHFFFAOYSA-N 386.416 -0.206 0 40 GBAB CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1nc2ccccc2c(=O)[nH]1 6507868 HQEHSMGZSAPFBJ-UHFFFAOYSA-N 384.396 -0.783 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(-c2ccccc2)oc1=S 504423778 DEYGAHIVSPRIDI-NTASLKFISA-N 381.410 -0.011 0 40 GBAB biogenic CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 548026473 JGMPYOQYIQXOEF-TZMCWYRMSA-N 398.437 -0.264 0 40 GBAB Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3ccc(F)cc3)[C@H](O)[C@@H]2O)c(=O)nc1O 2037976893 FTYPVRZRLJBZEC-APIJFGDWSA-N 393.371 -0.684 0 40 GBAB Nc1c(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1 9547849 ZXYDZZFDZHVIMC-SECBINFHSA-N 393.429 -0.406 0 40 GBAB Cn1cc(S(=O)(=O)NC2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O 12899270 ACNMSZAHDKEXGE-UHFFFAOYSA-N 396.425 -0.740 0 40 GBAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 21739431 GUAMUMBCVOWCJA-IUCAKERBSA-N 395.445 -0.805 0 40 GBAB NS(=O)(=O)c1ccc(CNC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1 70655894 DKVBKXBUQRJVJQ-UHFFFAOYSA-N 388.409 -0.607 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(CNC(C)=O)cc1 575420777 FARDHZNMFKWTAZ-GJZGRUSLSA-N 390.483 -0.509 0 40 GBAB CC(=O)c1c(C)cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O 6070478 VJDBDVUFFPRHSF-JZXZQAMYSA-N 394.376 -0.059 0 40 GBAB biogenic,in-vitro O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)Nc1ccc(F)cc1F 20464791 SAVGHQJHYASEPJ-FXUDXRNXSA-N 387.383 -0.092 0 40 GBAB biogenic,in-vitro Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCC(C)C)C1 31811807 PSWWMOIJDIUXPS-LBPRGKRZSA-N 386.474 -0.065 0 40 GBAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)N1 33028352 KVTJDTWTBIBZSQ-CQSZACIVSA-N 394.453 -0.351 0 40 GBAB O=S1(=O)C[C@@H](O)[C@@H](N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1 39982549 DXRMVHLVAGRWSU-QWHCGFSZSA-N 394.902 -0.196 0 40 GBAB COc1c(Br)c(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1C 96181014 QJEKHCVBGFAUEU-UHFFFAOYSA-N 381.252 -0.091 0 40 GBAB CNC(=O)OCC1=C(COC(=O)NC)[C@H]2O[C@H]1C(C(=O)OC)=C2C(=O)OC 104204703 OXWFXQJESIVNCY-VXGBXAGGSA-N 384.341 -0.581 0 40 GBAB COCCCNC(=O)CN1C(=O)N[C@](C)(c2ccc(OCC(N)=O)cc2)C1=O 6940798 VFLOKYXSMCXYDY-GOSISDBHSA-N 392.412 -0.530 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8627283 PIVUHZDEQVNROV-GBALPHGKSA-N 394.340 -0.075 0 40 GBAB COc1ccc(OC)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 21696215 UYZMTCJEGYWHHG-UHFFFAOYSA-N 377.353 -0.277 0 40 GBAB C[Sn]1(C)O[C@@H]2[C@@H](n3ccc(O)nc3=O)O[C@@H](CO)[C@H]2O1 263599107 IORAZJVDUSTYMV-BMWLADNOSA-N 390.968 -0.676 0 40 GBAB CCOC(=O)[C@@]12[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N1CCS2(=O)=O 5047586 DNYFPHKVVKPTDI-BZNIZROVSA-N 378.362 -0.819 0 40 GBAB COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 5496694 VJGVJEOHYVOGQA-HHARLNAUSA-N 396.372 -0.160 0 40 GBAB COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(S(=O)(=O)c1ccccc1)C2 604381857 RWJXDRXOFPTYAB-OAHLLOKOSA-N 395.481 -0.381 0 40 GBAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3NC(=O)C[C@H]3C)CC2)cc1 12814179 CCDATWORYHHECW-CYBMUJFWSA-N 396.469 -0.347 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@@H](C)C(=O)NC(N)=O 2655020 IFVBJNHFALBKIQ-NSHDSACASA-N 399.425 -0.244 0 40 GBAB COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C2(C)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)C12C 17752048 HRMSHTCEPBXNME-HYHFQSGJSA-N 398.364 -0.679 0 40 GBAB CC[C@H](C)[C@H](NC(=O)CN1CCN([C@@H](C)C(=O)NC2CC2)CC1)C(=O)OC 24243573 CXITWYPEIZIMQK-ZQIUZPCESA-N 382.505 -0.025 0 40 GBAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCC4)CC2)C[C@@H](C)O1 577704539 WLPHNBAYGLXOFC-ZIAGYGMSSA-N 397.501 -0.059 0 40 GBAB CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)c2ccccc2)CC1 6174501 HIRPQTCBFNZNGL-HNNXBMFYSA-N 398.467 -0.081 0 40 GBAB NC(=O)Cn1nnn(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c1=O 77100185 KRDLKANLHOATCS-HNNXBMFYSA-N 396.363 -0.307 0 40 GBAB Cc1cc(CN2CCO[C@]3(CO[C@@H](C(=O)N4CCC[C@@H](C(N)=O)C4)C3)C2)n[nH]1 2056225346 MGUCTGCHNPZSGG-OGWOLHLISA-N 391.472 -0.198 0 40 GBAB O=c1c2ccccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 5885349 UXOGXTJTQNQCEY-PDOICOKGSA-N 399.403 -0.592 0 40 GBAB Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cn2cnc3ccccc3c2=O)C1 585323042 VJYMPOAPQBDREA-UHFFFAOYSA-N 387.421 -0.185 0 40 GBAB NC(=O)[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 6553653 NDRQSDWKCAMYOC-OAHLLOKOSA-N 394.497 -0.283 0 40 GBAB COc1ccc(CCNC(=O)C[C@H]2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 9340957 FLEREPFSNWUKFA-CYBMUJFWSA-N 386.408 -0.123 0 40 GBAB CC(=O)O[C@H]1CO[C@H](n2ncc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11691712 WWNGRXMBPRJWRM-RYDUCSDGSA-N 387.370 -0.375 0 40 GBAB COC(=O)C1(O)C[C@@H](O)C(OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)C1 70454810 SSSAJVICHISXEW-VZMDPSMBSA-N 382.365 -0.255 0 40 GBAB biogenic,in-vitro COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 95942068 ZBCUOBCVHASKFB-HOTGVXAUSA-N 396.465 -0.314 0 40 GBAB CC(=O)N1CCN(C[C@@H]2OC[C@H](NC(=O)COc3ccccc3)[C@H]2O)CC1 514288527 HHJOLBLCQWEXLO-JENIJYKNSA-N 377.441 -0.526 0 40 GBAB biogenic,in-vitro O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)N[C@@H]1CCS(=O)(=O)C1 3349580 GXBUVLRPDIOUBT-ZIAGYGMSSA-N 379.438 -0.157 0 40 GBAB Cn1c(=O)c2c(ncn2[C@H](C(=O)N2CCOCC2)c2ccccc2)n(C)c1=O 6929238 HGYYWAGEDHLQHK-AWEZNQCLSA-N 383.408 -0.118 0 40 GBAB O=C(NCCCO)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 10219655 YHBPPJSGNGBYHR-UHFFFAOYSA-N 378.410 -0.262 0 40 GBAB C[C@H](C(=O)NCCC(=O)N1CCC[C@@H]1C(N)=O)N1C(=O)c2ccccc2C1=O 71570037 XEYZTTJVSNDZKO-BXUZGUMPSA-N 386.408 -0.346 0 40 GBAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@H]1CCS(=O)(=O)C1 102342854 OYPSNCXGYNJRAU-SDDRHHMPSA-N 386.426 -0.992 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC(N)=O 3263725 CJHJHMGJEDLRJI-UHFFFAOYSA-N 385.398 -0.632 0 40 GBAB CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1 4357234 AHAWNTOBGXRSBU-CQSZACIVSA-N 385.442 -0.315 0 40 GBAB O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 23141467 PKFRYXGYSCMVGC-SNVBAGLBSA-N 385.427 -0.478 0 40 GBAB Cn1nc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc2c1=O 23674050 YSXANZRYGBOZBP-CYBMUJFWSA-N 390.465 -0.122 0 40 GBAB COC(=O)C[C@@H]1CN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CCO1 79020448 PSADFUXUVOVZLP-GFCCVEGCSA-N 379.417 -0.912 0 40 GBAB CN1C(=O)N[C@]2(CCN(C(=O)[C@@H](CS(C)(=O)=O)c3ccccc3)C2)C1=O 667795263 XUQORLALIRXPPD-GUYCJALGSA-N 379.438 -0.033 0 40 GBAB CC(C)CN1C[C@]23CN(C(=O)c4ccc(O)nn4)C[C@@H](C[C@@H]2S1(=O)=O)O3 1565546537 GLHBTWGNPSPGNY-PVXIVEMSSA-N 382.442 -0.164 0 40 GBAB C[C@H](O)CC(C)(C)[C@@](N)(OCOCn1cnc2c(O)nc(N)nc21)C(=O)O 1570003284 VVHCDRYGVQZJLD-AYVTZFPOSA-N 384.393 -0.401 0 40 GBAB CN(C(=O)C12C3(C(=O)O)C4C5(C(=O)O)C3C1(C(=O)O)C5C42C(=O)O)C(C)(C)C 1647635 ZEPFVKBECFBXLF-UHFFFAOYSA-N 393.348 -0.570 0 40 GBAB Cn1nccc1C(=O)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O 248022656 IQBGRCKSWXXNSX-LBPRGKRZSA-N 377.426 -0.082 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(CNC(C)=O)cc1 575420779 FARDHZNMFKWTAZ-LSDHHAIUSA-N 390.483 -0.509 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)[C@@H]1CS(=O)(=O)C[C@H]1O 575422845 OMAYLCSSUFFXBI-GHMZBOCLSA-N 393.439 -0.763 0 40 GBAB Cc1ncsc1CN1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 1615152585 BZYNOQGNFSKHLE-QWRGUYRKSA-N 376.442 -0.384 0 40 GBAB CCn1cnc2c1c(=O)n(CC(=O)O[C@H](C)C(N)=O)c(=O)n2Cc1ccccc1 15940771 PWRQLLIXSADCIG-GFCCVEGCSA-N 399.407 -0.155 0 40 GBAB C[C@H](O)CC[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)CC1(C)C 31156461 GQUCOZSVXCLPKQ-FTPKVROZSA-N 392.489 -0.623 0 40 GBAB biogenic,in-vitro CN1C(=O)N(C)[C@@H]2[C@@H]1N(C)C(=O)N2CCN1C(=O)N(C)[C@@H]2[C@@H]1N(C)C(=O)N2C 229869357 BAUMTSPYONBXGL-BKUVIOGVSA-N 394.436 -0.980 0 40 GBAB CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@H]3[C@H](C)[C@@H](O)C(=O)[C@@H]2[C@@]13CO 4896340 NICGZSVOGGAMTD-ZJOUPRBBSA-N 380.437 -0.199 0 40 GBAB COC(=O)c1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1 4938756 VYNOLYLIACGQRX-UHFFFAOYSA-N 385.380 -0.463 0 40 GBAB CN(C)C(=O)N1CCC2(CC1)CN(C(=O)CS(C)(=O)=O)Cc1cn(C)nc12 306125118 CHRVCCSHHSKNDZ-UHFFFAOYSA-N 397.501 -0.178 0 40 GBAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O 5249464 OVPIZHVSWNOZMN-QMHWVQJVSA-N 389.357 -0.794 0 40 GBAB O=CN1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1 11904399 ODIYVFABCPOZJG-UHFFFAOYSA-N 387.439 -0.784 0 40 GBAB CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C[C@@H]1COc2ccccc2O1 12778699 KWGWQXMVRQSVDR-CQSZACIVSA-N 383.470 -0.138 0 40 GBAB C[C@H]1C(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)N1c1ccccc1 12785002 QMDVRWYSPKTVIU-ZDUSSCGKSA-N 394.453 -0.053 0 40 GBAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCCC(=O)N[C@H]1CCS(=O)(=O)C1 13691159 QGIHIHQFOVYTEM-NSHDSACASA-N 392.437 -0.725 0 40 GBAB CCN1CCn2c(nn(CC(=O)NCc3ccc(OC)c(OC)c3)c2=O)C1=O 98213025 KRVDNULOQSLZNQ-UHFFFAOYSA-N 389.412 -0.146 0 40 GBAB COCCNC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 17814768 ZIJRZYCNUCBCIA-UHFFFAOYSA-N 385.442 -0.800 0 40 GBAB CC(=O)N[C@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 23133826 SROQKBRMNVUDPQ-SNVBAGLBSA-N 375.472 -0.090 0 40 GBAB Cn1c(=O)c2c(ncn2CCC(=O)Nc2sccc2C(N)=O)n(C)c1=O 25051758 NDOWNVSRPJMBOZ-UHFFFAOYSA-N 376.398 -0.377 0 40 GBAB Cn1cnc(S(=O)(=O)N[C@H]2CCc3onc(CN4CC[C@@H](O)C4)c3C2)c1 2055734770 UMMZPXPFEZOJGQ-NWDGAFQWSA-N 381.458 -0.190 0 40 GBAB CC(=O)N[C@@H]1[C@H](OC2=C[C@@H]3OC(=O)CC(C)=C3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O 245377524 MENWXWKPIZQEAC-KEMJDWOPSA-N 381.381 -0.968 0 40 GBAB CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(CNC(C)=O)cc1 575420778 FARDHZNMFKWTAZ-HUUCEWRRSA-N 390.483 -0.509 0 40 GBAB Cc1cc(C)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C 575421695 LELPUPJFZFZWBC-ZIAGYGMSSA-N 376.500 -0.362 0 40 GBAB O=C(Cn1c(=O)ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c1=O)c1ccc(F)cc1 5537524 ASVJWYTWDFDNEV-XZDPQHSOSA-N 382.319 -0.379 0 40 GBAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)N1CCOCC1)c(=O)n2C 9571696 RYFHLQLEMFTBRL-UHFFFAOYSA-N 376.413 -0.085 0 40 GBAB CN1C(=O)C([C@@H]2C(=O)NC(=O)N=C2O)([C@H]2C(=O)NC(=O)N=C2O)c2ccccc21 13957360 RPVOLLODUQJPPF-UHFFFAOYSA-N 399.319 -0.454 0 40 GBAB CCOC(=O)N1CCN(CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)CC1 15258668 WPDGRRJHGKPFLX-UHFFFAOYSA-N 397.520 -0.181 0 40 GBAB COc1ncccc1CNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 23101767 PDZKAPIMKQOWMX-GFCCVEGCSA-N 380.426 -0.128 0 40 GBAB O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 35454983 JFDNMLUPLXZXGV-BEGYWARYSA-N 388.413 -0.791 0 40 GBAB biogenic,in-vitro COC(=O)CCNC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 36352706 KHYXZTOJBJDSPG-CYBMUJFWSA-N 383.426 -0.755 0 40 GBAB O=C(CCNS(=O)(=O)c1ccccc1)NCCN1CCCS1(=O)=O 69973357 LPSWOLDOZBQBNQ-UHFFFAOYSA-N 375.472 -0.493 0 40 GBAB CS(=O)(=O)N1CCC2(CC1)CCn1c2nn(Cc2ccccn2)c(=O)c1=O 306134421 NMVCRLOSTDGIJD-UHFFFAOYSA-N 391.453 -0.455 0 40 GBAB COCCNC(=O)c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1C 408617271 CIXYZCQGWZBNQP-UHFFFAOYSA-N 385.486 -0.018 0 40 GBAB CNC(=O)Oc1cccc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc12 5493076 GWIGYHQVVABTDL-MZBWOGCUSA-N 379.365 -0.263 0 40 GBAB Cc1nc(CN2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cs1 22912546 KXIBZJMIZMCHLD-UHFFFAOYSA-N 392.485 -0.568 0 40 GBAB O=C1[C@H](N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)CCN1c1ccccc1 107498503 ROTZGSGMWQAIAB-BRWVUGGUSA-N 379.482 -0.433 0 40 GBAB CN1[C@@H]2CN(C(=O)[C@H]3CCCN(CC(N)=O)C3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O 257292661 QMMKVXSVGBTLTC-HZORIUTHSA-N 378.517 -0.124 0 40 GBAB CN(C(=O)CCC(=O)O)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257336908 YQNJNRCGPAIXAK-WVQJBOLRSA-N 392.416 -0.624 0 40 GBAB O=S(=O)(Cc1ccccc1)N1CCN(C[C@H](O)CN2CCOCC2)CC1 40023680 UIINDPGDABFVGM-SFHVURJKSA-N 383.514 -0.173 0 40 GBAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2ccn(C)c2)CC1 95948930 GEYMRYHXORJQML-LBPRGKRZSA-N 394.505 -0.074 0 40 GBAB C[C@@H](CNC(=O)C1(C(=O)NC[C@@H](C)N2CCOCC2)CCC1)N1CCOCC1 95966432 MYYCEUFNOLKAOM-CALCHBBNSA-N 396.532 -0.170 0 40 GBAB COCCNC(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1cccnc1C(N)=O)C2 2055782262 XFOGMXOYKJUJED-FZKQIMNGSA-N 376.413 -0.436 0 40 GBAB NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc2ccccc2c1 575421652 KNTZUBJQDOUXFN-HOTGVXAUSA-N 384.479 -0.053 0 40 GBAB Cn1cnc(S(=O)(=O)N2CC3(CC[C@H](CNS(C)(=O)=O)CO3)C2)c1 585105244 RKWWQQBZPIRGEP-LLVKDONJSA-N 378.476 -0.861 0 40 GBAB CC(C)CCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 1518747 GVDQXHWIAZKWPR-UHFFFAOYSA-N 378.433 -0.735 0 40 GBAB CNC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 1598101 ZAOSKJVGNOYTMO-XLMAVXFVSA-O 395.388 -0.342 0 40 GBAB Cc1nc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)sc1C(=O)N(C)C 223313014 IUPYMMIVKJVDKQ-UHFFFAOYSA-N 387.443 -0.648 0 40 GBAB CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cnco2)[C@H](O)[C@H]1O 257300649 RVEMWDHQHODMIP-JYILRKAJSA-N 387.400 -0.264 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)NC[C@H](O)c2ccc3c(c2)OCCO3)C1=O 575413806 XDJZPBYVGSFKHA-NSHDSACASA-N 385.398 -0.102 0 40 GBAB O=C(Cc1cccnc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1ccnc1)CO2 2332243163 NXHTXEXLTPUYEM-HNNXBMFYSA-N 376.438 -0.085 0 40 GBAB COc1cnc(C(=O)N2Cc3nnn(C)c3[C@@H](COCCN(C)C)C2)nc1 1565553026 HANFIUCEYVZBTG-GFCCVEGCSA-N 375.433 -0.069 0 40 GBAB CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2ccc3ccc(C(=O)O)cc3n2)[C@H]1O 1857794198 OBYVIVUJQDGTKI-RIUYPTKQSA-N 379.365 -0.096 0 40 GBAB CS(=O)(=O)N[C@H]1C[C@H]2CN(CC3CC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242089 FJXCIBFWIXKPRG-KKUMJFAQSA-N 384.502 -0.875 0 40 GBAB CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1 1464268 QCTHLCFVVACBSA-HILJTLORSA-N 379.365 -0.576 0 40 GBAB CCOC(=O)CNC(=O)C[C@H](C(=O)OCC)c1c(C)n(C)c(=O)n(C)c1=O 3844369 FHEDCQXXAYLORX-NSHDSACASA-N 383.401 -0.891 0 40 GBAB biogenic CN(C)S(=O)(=O)NCC(=O)N1C[C@H]2Cc3c(n[nH]c3-c3ccncc3)[C@H]2C1 19583844 HOEUXNBLRFITFP-OCCSQVGLSA-N 390.469 -0.034 0 40 GBAB Cc1cc(C)n([C@H](C)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1 19660644 LPIWVQHJHRZRTC-OAHLLOKOSA-N 385.490 -0.218 0 40 GBAB CN(C(=O)COC(=O)CNC(=O)c1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 20894712 VHROKKSWPCYBSA-CYBMUJFWSA-N 386.401 -0.256 0 40 GBAB O=C(CCn1ccc(=O)[nH]c1=O)NCCOc1ccc(-c2ccncc2)nn1 62022529 MQZYWXBVMWISJT-UHFFFAOYSA-N 382.380 -0.026 0 40 GBAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCN(C(=O)[C@H](C)O)CC2)cc1 95980259 SCSKNTUYPZKFLG-BLMSOEDDSA-N 395.481 -0.063 0 40 GBAB CC(=O)N[C@@H](CCCCN)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257226224 FJRNLVLSOCPFDT-BHYGNILZSA-N 388.472 -0.275 0 40 GBAB CC(=O)NCCCCCC(=O)N1CCOC[C@]2(Cc3c(N)nc(N)nc3O2)C1 257326804 WYQIYEOUTNCAJL-SFHVURJKSA-N 392.460 -0.130 0 40 GBAB Cc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5cnn(C)c5)C[C@H]4C3)nn12 1888903912 VRYHRSUHVILOAE-CHWSQXEVSA-N 388.457 -0.077 0 40 GBAB Cn1ncc2c(=O)n(CC(=O)NCc3cccc(NS(C)(=O)=O)c3)cnc21 11360651 IDVXSYXQMMGPHL-UHFFFAOYSA-N 390.425 -0.182 0 40 GBAB NS(=O)(=O)c1ccc(CNC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 16401526 QWQUVNPCFXUMTB-LBPRGKRZSA-N 383.455 -0.283 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)COc2ccc(Cl)cc2C(N)=O)CC1 18345018 WSOGMALSGLRTMK-UHFFFAOYSA-N 375.834 -0.079 0 40 GBAB CCCn1c(C(=O)NCCN2CCOCC2)cc2c(=O)n(C)c(=O)n(C)c21 23135275 PXWDSSYQTFFLNX-UHFFFAOYSA-N 377.445 -0.489 0 40 GBAB NS(=O)(=O)N1CCC(C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)CC1 24925077 LORDQRPJECOVFY-UHFFFAOYSA-N 395.441 -0.408 0 40 GBAB CCN(C)S(=O)(=O)N1CCN([C@H]2CCCN(c3cnn(C)c3)C2=O)CC1 96000350 FAYATPOHTNASCB-HNNXBMFYSA-N 384.506 -0.270 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 247902942 WJAWSOJHTWSPNI-VMXFXAJASA-N 390.371 -0.932 0 40 GBAB COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C)CC2)c1 20465174 ZLVLAXIBJQTNPO-VSZNYVQBSA-N 394.472 -0.447 0 40 GBAB biogenic,in-vitro C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 71808703 OGLDNVQCMWISOS-TZMCWYRMSA-N 397.453 -0.497 0 40 GBAB NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 223298432 AXNJGUHFXGHSPV-UHFFFAOYSA-N 385.423 -0.001 0 40 GBAB O=C(NC[C@@]1(O)COCCN(C(=O)c2n[nH]c3ccccc23)C1)c1cnccn1 257239196 HOIFFFLCNJREPO-IBGZPJMESA-N 396.407 -0.014 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)[C@H]1CS(=O)(=O)C[C@@H]1O 575426034 LAOVULDYPLUARB-QWRGUYRKSA-N 397.858 -0.118 0 40 GBAB CCn1cnc2c1c(=O)n(CC(=O)O[C@@H](C)C(N)=O)c(=O)n2Cc1ccccc1 15940769 PWRQLLIXSADCIG-LBPRGKRZSA-N 399.407 -0.155 0 40 GBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(CC(=O)NCC(C)C)CC2)C1=O 22013070 UVFVFGKGCWFXST-GOSISDBHSA-N 396.492 -0.872 0 40 GBAB COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 95942069 ZBCUOBCVHASKFB-CVEARBPZSA-N 396.465 -0.314 0 40 GBAB Cn1c(CNC(=O)CNC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O 6719714 BCTZPGDRPIBLGI-UHFFFAOYSA-N 399.201 -0.514 0 40 GBAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccc[nH]c1=O 12444861 FRNNKFMGTGEZJL-UHFFFAOYSA-N 391.453 -0.348 0 40 GBAB CN1CCN(C(=O)CCNS(=O)(=O)c2cccc(-n3cnnn3)c2)CC1 58264428 GWUJLPHZDXPPDA-UHFFFAOYSA-N 379.446 -0.895 0 40 GBAB O=C(c1c[nH]c(=O)n(Cc2ccco2)c1=O)N1CCN(c2ncccn2)CC1 77099843 LOBYZBYTFAZUPZ-UHFFFAOYSA-N 382.380 -0.070 0 40 GBAB CC(=O)N1CCC2(CC1)c1nnc(C(=O)N3CCCN(C)CC3)n1CCN2C 306133776 MVTMVTPJCIAQBS-UHFFFAOYSA-N 389.504 -0.161 0 40 GBAB C[C@H](O)[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 4090580 VJGNJUZNNRXTBM-XEGUGMAKSA-N 375.381 -0.284 0 40 GBAB biogenic CCCCCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 17446486 YCUDSURKQNRWKI-UHFFFAOYSA-N 379.417 -0.007 0 40 GBAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOC)CC1 20354956 FZYDBNSNNCDPMH-UHFFFAOYSA-N 394.432 -0.656 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCCc2ccccc2)n(C)c1=O 6371142 NFBXDWQQBKKKOH-UHFFFAOYSA-N 399.407 -0.664 0 40 GBAB Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CN[C@@H](CCC(=O)O)C(=O)O)cc1 95117174 CNBLSBGZFHDNKK-OCCSQVGLSA-N 388.442 -0.116 0 40 GBAB COCCNC(=O)CNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O 101690302 KPRDHCQTAFNUOG-UHFFFAOYSA-N 390.415 -0.077 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3cnc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1592664 VSOAGZSAGYPMQM-GUIRCDHDSA-N 393.356 -0.268 0 40 GBAB O=C(Cn1c(=O)ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c1=O)c1ccc(F)cc1 5537531 ASVJWYTWDFDNEV-LCGIIJARSA-N 382.319 -0.379 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)c1 9154001 KCFAAOXHWSVMQA-CYBMUJFWSA-N 394.453 -0.266 0 40 GBAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1OC(C)=O 69592959 OVPIZHVSWNOZMN-LEOABGAYSA-N 389.357 -0.794 0 40 GBAB Cc1nnnn1-c1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 72403339 ZSDVMKXUPLWLCT-MRXNPFEDSA-N 390.469 -0.084 0 40 GBAB CC(=O)NCC(=O)N1CC[C@@]2(COCc3c(C)nc(N4CCOCC4)nc32)C1 96244609 NRRJAJPZXGUHAC-IBGZPJMESA-N 389.456 -0.242 0 40 GBAB CCOC(=O)/C=c1/s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(N)=O 105763753 RTJOTWFCGOSDDE-TVXJZBATSA-N 390.417 -0.646 0 40 GBAB Cc1c(C(=O)NC[C@]2(c3nccn3C)NC(=O)NC2=O)cnn1-c1ccncc1 1616034872 BYTZBEFOLVIYIQ-GOSISDBHSA-N 394.395 -0.226 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O 575421012 HJYLRYHMECUJQZ-VXGBXAGGSA-N 378.472 -0.971 0 40 GBAB CN1CCN(C(=O)[C@@H]2CN(C(=O)CC3(O)CCC3)Cc3ncnn3C2)CC1 1565553729 CMUFUFSFRDSXQH-CQSZACIVSA-N 376.461 -0.684 0 40 GBAB COc1ccccc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2 2332243305 ZYOFYUBATZLOPX-ZDUSSCGKSA-N 392.437 -0.005 0 40 GBAB CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 629988 ZTCUJMYSHLACFH-NSHDSACASA-N 389.412 -0.076 0 40 GBAB biogenic C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCCNS(C)(=O)=O)C2=O 29678240 VXUKRSAQFXWSIO-BZNIZROVSA-N 388.490 -0.211 0 40 GBAB O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O 33330728 HJGSFVZHUAYMSF-SNVBAGLBSA-N 394.409 -0.227 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(=O)NC[C@H]2CCCO2)o1 35597118 XNOQRSDBKRXZLL-SNVBAGLBSA-N 395.441 -0.073 0 40 GBAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 79485957 HUQXRPSXTZVWCW-VXGBXAGGSA-N 375.472 -0.224 0 40 GBAB O=C(NC1CCCC1)c1nnc2n1CCN1CCN(C(=O)C3CC(O)C3)C[C@H]21 585109946 RPEHMNXZMDMHPQ-PESDSKBTSA-N 388.472 -0.080 0 40 GBAB CN(C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O)[C@H]1CCS(=O)(=O)C1 10911402 XMZYOZUNFJJBKE-QMMMGPOBSA-N 395.359 -0.389 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20548445 ZDWZIKLQEKLNDS-OUFKLWKOSA-N 386.408 -0.681 0 40 GBAB O=S(=O)(c1cccc(F)c1)N1CCN(C[C@H](O)CN2CCOCC2)CC1 23653005 JDIOJUVJOVXMCQ-INIZCTEOSA-N 387.477 -0.175 0 40 GBAB Cn1c(=O)c2ccc(C(=O)N[C@H]3CCCN(c4ncccn4)C3)nc2n(C)c1=O 48308947 ICUMAHKROFCOGK-LBPRGKRZSA-N 395.423 -0.179 0 40 GBAB CN(C)c1nccnc1O[C@@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 225502887 VLJVYODRHNBNFT-CYBMUJFWSA-N 388.428 -0.147 0 40 GBAB Cc1c(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)cnn1C 585291589 SFISZGWXCDWGIB-SJORKVTESA-N 380.470 -0.385 0 40 GBAB Cn1ccc(=NC(=O)C2(n3cccn3)CCN(S(=O)(=O)C3CC3)CC2)[nH]1 2055708147 QXIFDRZNXMYXJY-UHFFFAOYSA-N 378.458 -0.040 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1 2498928 LURCRMKVPMSXHX-LLVKDONJSA-N 384.458 -0.169 0 40 GBAB O=c1nc(S)c(SCc2ccccc2)nn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 6575175 CTNAJLAPTMXBMN-OXIWPEFWSA-N 383.451 -0.169 0 40 GBAB Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)N5CCOCC5)C[C@@H]4C3)nn12 1888891004 SDJWFMCHDWPSLB-KBPBESRZSA-N 393.473 -0.622 0 40 GBAB COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(C(N)=O)CC3)[C@H]2O)cc1 20463880 GRMXINZTMXDWTK-YFYQMDMQSA-N 391.468 -0.165 0 40 GBAB biogenic,in-vitro CS(=O)(=O)N1CCN(C(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)CC1 20715293 OULOXXZWWGYDPY-UHFFFAOYSA-N 379.442 -0.193 0 40 GBAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccco1)N1CCOCC1 22769545 DNCAKXWUBHYZSK-OAHLLOKOSA-N 392.456 -0.102 0 40 GBAB O=C(CNC(=O)NC[C@H]1COc2ccccc2O1)N[C@H]1CCS(=O)(=O)C1 40149939 ZCVWPFKBTPRARQ-RYUDHWBXSA-N 383.426 -0.571 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@H]1O 575426004 KINMLTDOZIXOJR-VXGBXAGGSA-N 382.891 -0.244 0 40 GBAB O=C(NCc1cccnc1-n1cncn1)C1=CN2CCS(=O)(=O)N=C2C=C1 40108964 NGNQLJAZYRHCCJ-UHFFFAOYSA-N 385.409 -0.224 0 40 GBAB CCc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1 575420383 GZKIEFVXCYDFFP-ZIAGYGMSSA-N 377.484 -0.220 0 40 GBAB COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CC1CC1 2332242250 VZOIGZNLFUFXFT-JYJNAYRXSA-N 395.504 -0.480 0 40 GBAB Cn1c(=O)c2[nH]c(NCCc3ccc(S(N)(=O)=O)cc3)nc2n(C)c1=O 6013556 KRPWTZUKXAPXLF-UHFFFAOYSA-N 378.414 -0.738 0 40 GBAB CCOC(=O)CNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1 8848943 GVGURTZNNKVJRL-UHFFFAOYSA-N 391.359 -0.625 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)c(=O)n2C 9915577 ZBSSVEVEDXJFKZ-UHFFFAOYSA-N 396.407 -0.035 0 40 GBAB COCCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(=O)n(C)c(=O)n(C)c21 11835603 NIZJGIVHUMNGCG-UHFFFAOYSA-N 391.428 -0.977 0 40 GBAB CN1CCNC(=O)[C@H]1CC(=O)N1CCC2(CC1)NC(=O)c1cccnc1N2C 12183793 QXOXACMFTBJJBS-CQSZACIVSA-N 386.456 -0.600 0 40 GBAB Cc1cccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)c1 16737498 DYXDYFCSSBYBLS-UHFFFAOYSA-N 378.454 -0.097 0 40 GBAB O=S1(=O)CC[C@H](N(C[C@H](O)CO)S(=O)(=O)c2ccc(Cl)cc2)C1 575425274 SQFGACMKZUHYBS-RYUDHWBXSA-N 383.875 -0.129 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 15206604 LPTITAGPBXDDGR-OXGONZEZSA-N 390.341 -0.367 0 40 GBAB CCN(CC)S(=O)(=O)N1CCN([C@@H](C)C(=O)NC(=O)NC2CC2)CC1 35301226 YZNOSKWPPUHXQJ-LBPRGKRZSA-N 375.495 -0.433 0 40 GBAB CC(=O)N1CCN(C(=O)CCc2c(C)nc(N)nc2C)C[C@H]1C(=O)N(C)C 257281490 OPLQAIJSWYMATD-HNNXBMFYSA-N 376.461 -0.244 0 40 GBAB O[C@H]1CO[C@H](Cn2cc(CN3CCOCC3)nn2)[C@@H]1NCc1nccs1 1549160263 CEQWXPPBAJSXTR-SQWLQELKSA-N 380.474 -0.515 0 40 GBAB C[C@H]1CCCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)C1 19715970 BJPZSZVQDDZYBE-AWEZNQCLSA-N 380.536 -0.079 0 40 GBAB O=C1NC2(CCNCC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 1548890492 QKHQHCNWXRMUOM-KGLIPLIRSA-N 395.481 -0.169 0 40 GBAB COCC(=O)N[C@@H]1CN(C(=O)Cn2ncc3cccnc32)C[C@H]1c1ccnn1C 1615548006 MPMJOGNEVGAZBM-HUUCEWRRSA-N 397.439 -0.078 0 40 GBAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 9060260 HRDWQEYFRAIVIL-UHFFFAOYSA-N 388.409 -0.369 0 40 GBAB NS(=O)(=O)c1ccc(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)s1 15788797 ULWUEWVXAQGMOD-UHFFFAOYSA-N 394.434 -0.285 0 40 GBAB CCOC(=O)Cn1c(CN2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 20235321 LZBHZRCIZJRQGZ-VXGBXAGGSA-N 393.444 -0.394 0 40 GBAB Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c1=O 1536382 WOTJPRVGZZWRGT-UHFFFAOYSA-N 384.389 -0.717 0 40 GBAB CCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 4744905 POOQFLLMEIHRRF-CQJMVSDSSA-N 375.374 -0.321 0 40 GBAB COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14515459 DPOQCELSZBSZGX-AIUMHDJVSA-N 376.314 -0.758 0 40 GBAB O=C(NCCn1ncccc1=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1 96393874 JEYFUYGMMISONI-UHFFFAOYSA-N 395.427 -0.353 0 40 GBAB CC(=O)N[C@H]1[C@@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@@H]1O 216305436 AUEVUAPYHDXNFK-WPEGABGTSA-N 399.421 -0.206 0 40 GBAB CC(C)(C)NC(=O)CNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585290558 CNDGZQBZTJVGJJ-PBHICJAKSA-N 385.486 -0.713 0 40 GBAB O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)NCc1ccco1 16849758 ZZYGHCJGDQDLGL-LLVKDONJSA-N 391.409 -0.138 0 40 GBAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 247745495 PKCGZXQZMLKZHO-VDZCHHGYSA-N 398.419 -0.539 0 40 GBAB CN1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@H]2O)CC1 514289691 YHKHJSITZKNXML-HRCADAONSA-N 389.905 -0.006 0 40 GBAB biogenic,in-vitro Cn1c(SC[C@@H](O)CO)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 10386360 SQQFQGIORJRSSX-LBPRGKRZSA-N 376.438 -0.073 0 40 GBAB Cn1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1C(N)=O 31844189 LBUVXSGZICKWKB-UHFFFAOYSA-N 392.437 -0.047 0 40 GBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(O)nn3)CC2)C[C@H](C)O1 29712222 WUWBBYQHXALRPX-RYUDHWBXSA-N 385.446 -0.706 0 40 GBAB CC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCCOCCO)cc2)[C@H](O)C1 257251120 JPLNJFMRFBOXAB-BHIYHBOVSA-N 382.457 -0.494 0 40 GBAB CC1=C(C(N)=O)CC2(CCN(C(=O)CNC(=O)CNC(=O)C(C)C)CC2)O1 257276588 NUJXBDVTULXJEH-UHFFFAOYSA-N 380.445 -0.584 0 40 GBAB Cn1cc(CNS(=O)(=O)C[C@@H]2CN(C(=O)C3CCOCC3)CCO2)cn1 521396995 FOGUQDJATHHMNV-HNNXBMFYSA-N 386.474 -0.507 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575423415 PZWTYWMGSSWYJC-OLZOCXBDSA-N 377.440 -0.463 0 40 GBAB CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 36186421 QVTFNTUBUMTCQB-UHFFFAOYSA-N 389.499 -0.356 0 40 GBAB CC(=O)OC[C@@H]1O[C@@](O)(C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 163589684 UCOZQFVVHYBIDI-OTJKEOIZSA-N 390.341 -0.979 0 40 GBAB NC(=O)CCCNC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1 3840162 WKQAAEVSCBYNBL-IIAWOOMASA-N 394.403 -0.251 0 40 GBAB biogenic,in-vitro O=C(NCCNC(=O)C1CCN(c2ccc3nnnn3n2)CC1)c1ccco1 12988665 MHYIFRIDOKEVAU-UHFFFAOYSA-N 384.400 -0.125 0 40 GBAB CC(C)NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228085 BFWMZOTWGGTBRF-UHFFFAOYSA-N 383.470 -0.109 0 40 GBAB O=C(NCC(F)(F)F)C1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1 42383174 ZQFQRPFOOSVZST-UHFFFAOYSA-N 376.335 -0.156 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)NCc2ccccc2)C[C@@]2(CNC(=O)C2)C1 96143307 KVTXAXFBZXNUFL-QGZVFWFLSA-N 380.470 -0.020 0 40 GBAB COc1cc(NC(=O)Cn2ccc(=O)[nH]c2=O)c(C(=O)N(C)C)cc1OC 25218705 UJBIHKFASNVASF-UHFFFAOYSA-N 376.369 -0.106 0 40 GBAB COCCN1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@]2(CCN(C)C2=O)C1 96262583 SOZUJRPHBQFWOG-QGZVFWFLSA-N 388.534 -0.315 0 40 GBAB C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)C1)C(N)=O 3838770 YCJLGVJAQOVGKD-HTXXDJJVSA-N 398.366 -0.503 0 40 GBAB biogenic,in-vitro O=c1nc(NCCc2c[nH]c3ccccc23)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5496489 NMRIMMKZSBFTKW-DZOHQFGASA-N 386.408 -0.009 0 40 GBAB Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)N3CCCCC3)n(C)c2n(C)c1=O 33274157 FEASFJLGCILPIA-UHFFFAOYSA-N 397.457 -0.853 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)c1 575422797 OIWWOXQVGBIHON-LLVKDONJSA-N 379.456 -0.126 0 40 GBAB COC1CN(C[C@H]2COC3(CN(C(=O)C4CC(F)(F)C4)C3)CS2(=O)=O)C1 2332243151 MRMUECSIJWQQPL-ZDUSSCGKSA-N 394.440 -0.243 0 40 GBAB CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@H]3[C@@H](C)[C@@H](O)C(=O)[C@@H]2[C@@]13CO 4896339 NICGZSVOGGAMTD-RVMIZVBZSA-N 380.437 -0.199 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)NC[C@@H]1COc3ccccc3O1)c(=O)n2C 7988545 PHAPFWBTNBCVQA-LLVKDONJSA-N 385.380 -0.610 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(C)C3=O)CC2)c1 32869593 BSKVUFYVBFYVEG-CYBMUJFWSA-N 397.453 -0.233 0 40 GBAB Cn1c(=O)c2ccc(C(=O)N[C@@H]3CCCN(c4ncccn4)C3)nc2n(C)c1=O 48308944 ICUMAHKROFCOGK-GFCCVEGCSA-N 395.423 -0.179 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575422594 MADHOIRETJMSIJ-KBPBESRZSA-N 377.484 -0.247 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(CC3CCCCC3)CC2)c(=O)n(C)c1=O 65792780 FNNUPCISKKWXFR-UHFFFAOYSA-N 384.502 -0.029 0 40 GBAB C[C@@H](C(=O)NCCC(=O)N1CCC[C@@H]1C(N)=O)N1C(=O)c2ccccc2C1=O 71570033 XEYZTTJVSNDZKO-SMDDNHRTSA-N 386.408 -0.346 0 40 GBAB O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)NC(=O)NC1CC1 14076048 WYWFHSJODFUDJM-UHFFFAOYSA-N 387.506 -0.287 0 40 GBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccoc2)C[C@H](C)O1 40089294 YNQXLAFBSLGMLX-STQMWFEESA-N 387.458 -0.045 0 40 GBAB Cn1c(=O)c2cc(C(=O)NCc3ccc(-n4cncn4)nc3)cnc2n(C)c1=O 40107044 QKOFIVZUAVDXQR-UHFFFAOYSA-N 392.379 -0.462 0 40 GBAB Cc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cc1S(=O)(=O)N(C)C 59290597 WAHFUYWQHBHTCE-UHFFFAOYSA-N 389.499 -0.086 0 40 GBAB O=C(Cn1nc2c(cc1=O)CCCC2)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 71283705 DAQHHRZLHRDVNT-HNNXBMFYSA-N 394.497 -0.547 0 40 GBAB Cc1nnnn1-c1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 71284122 OFBHEDZGUZDYPA-MRXNPFEDSA-N 390.469 -0.084 0 40 GBAB CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C1 514288608 DHPHWUAJCFFCCN-QZTJIDSGSA-N 387.484 -0.560 0 40 GBAB biogenic,in-vitro CC[C@@H]1CN(C(=O)c2cc(C)nn2C)[C@H](CO)[C@@H]1CN1CCS(=O)(=O)CC1 1772595055 SPNMTSMRLAVHBO-BFYDXBDKSA-N 398.529 -0.082 0 40 GBAB O=C(Cc1ccccn1)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242943 HULQABSBTXXNLP-INIZCTEOSA-N 395.481 -0.649 0 40 GBAB O=C(CN1CCN(Cc2cnc(C3CC3)o2)CC1)N[C@@H]1CCS(=O)(=O)C1 585123897 LLTDDLSXEQYIGH-CQSZACIVSA-N 382.486 -0.027 0 40 GBAB CS(=O)(=O)CCC(=O)N1C[C@H]2CCn3c(C(=O)NC4CC4)nnc3[C@@H]2C1 2055704357 USIIYOVTTCSYMO-ZYHUDNBSSA-N 381.458 -0.449 0 40 GBAB CC1(C)O[C@H]2[C@@H](CNS(C)(=O)=O)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4824186 LEUSGPYIFXQBTP-GWESGZDDSA-N 384.418 -0.625 0 40 GBAB O=C(CN1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1)Nc1cccc(F)c1 36383828 QRZJNTSTHIOGGD-CQSZACIVSA-N 391.403 -0.103 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@H]1O 575421010 HJYLRYHMECUJQZ-NWDGAFQWSA-N 378.472 -0.971 0 40 GBAB Cc1cncc(CN2CCO[C@@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 585102135 AENMZRLGBUBGRN-NVXWUHKLSA-N 396.469 -0.942 0 40 GBAB COCCN1CCN(C[C@]2(O)CN(C(=O)CCc3ccccc3)C[C@H]2O)CC1 585291123 KZAFWXHLKHKWLN-CTNGQTDRSA-N 391.512 -0.183 0 40 GBAB CC1(C)Oc2ccc(S(=O)(=O)N3CCN(CC(N)=O)CC3)cc2NC1=O 19460379 UORIBVGITYWFGE-UHFFFAOYSA-N 382.442 -0.412 0 40 GBAB O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 35454987 JFDNMLUPLXZXGV-VULWOTNBSA-N 388.413 -0.791 0 40 GBAB biogenic,in-vitro COc1ccc(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@H]2O)N(C)C)c(OC)c1 575426079 LYWFYHQHMPOOFC-NWDGAFQWSA-N 394.471 -0.671 0 40 GBAB CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)CC(C)=C3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O 4506711 MENWXWKPIZQEAC-NHOXISAWSA-N 381.381 -0.968 0 40 GBAB CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5249465 OVPIZHVSWNOZMN-GCSSGZNBSA-N 389.357 -0.794 0 40 GBAB CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 9431633 VIIXULHATXWUAS-IAQYHMDHSA-N 394.409 -0.182 0 40 GBAB O=C(NCCn1ncccc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 11856218 BMUUGYCQELWVHE-UHFFFAOYSA-N 392.437 -0.306 0 40 GBAB O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 20728916 NFDPRBZSBBVLAP-UHFFFAOYSA-N 395.466 -0.197 0 40 GBAB Cn1nnnc1SCC(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206905954 SBWOCGDGVXHEQB-UHFFFAOYSA-N 387.433 -0.978 0 40 GBAB COCc1cn(C[C@H]2C[C@@H](NC(=O)Cc3cccc(OC)c3)[C@H](O)[C@@H]2O)nn1 225499711 IPESNROVMJCRIU-AZFSHXRASA-N 390.440 -0.098 0 40 GBAB biogenic,in-vitro Cc1cncc(C(=O)NC[C@H]2OC[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 2037977947 ZNSFEKIRGHRKGD-RJZRQDKASA-N 399.411 -0.796 0 40 GBAB O=C(Cn1c(=O)oc2ccccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14240642 SJIBHCRFXMOJSK-CYBMUJFWSA-N 379.438 -0.074 0 40 GBAB C[C@H]1CN(CCCS(=O)(=O)N(C)C)CCN1CCCS(=O)(=O)N(C)C 58355953 UITIGBIZKOEAJL-HNNXBMFYSA-N 398.595 -0.445 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)CNS(C)(=O)=O)CCN1CCc1ccccc1 257263666 LQYHHBNEWYBUCX-OAHLLOKOSA-N 382.486 -0.963 0 40 GBAB CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 1330356 NGJZISPCFLQYOM-UHFFFAOYSA-N 375.472 -0.210 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1 4337409 YQGUKWWCDHQCFR-OAHLLOKOSA-N 398.485 -0.864 0 40 GBAB CCn1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)n1 17080538 FGRNLULJPLYTBF-NHYWBVRUSA-N 394.409 -0.182 0 40 GBAB Cc1c(C)[n+]([O-])c([C@H](c2cccc(O)c2)C2C(=O)NC(=O)NC2=O)n1CCO 524734433 DSZFFDBCWFQGID-CYBMUJFWSA-N 388.380 -0.450 0 40 GBAB O=C(Cc1ccccc1)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242967 PCXLGVBAKHFENL-KRWDZBQOSA-N 394.493 -0.044 0 40 GBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1 2539733 QCTHLCFVVACBSA-JFMONLCZSA-N 379.365 -0.576 0 40 GBAB Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc2c3c(c(=O)oc12)CCC3 4081667 SOMOEUGBXPIAPB-LAIHZFQQSA-N 378.377 -0.231 0 40 GBAB biogenic Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)Oc3ccccc3)[C@H](O)[C@@H]2O)c(=O)n1 8627948 FQZYOGSMSNNTQL-VZZFWQQMSA-N 399.296 -0.359 0 40 GBAB COCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)[C@H]1CCS(=O)(=O)C1 24971722 YQGUZEYMWSDYEL-LBPRGKRZSA-N 387.458 -0.487 0 40 GBAB CC1(C)N=C(O)N(C[C@@H](O)CN2CCN(CC(=O)N3CCCC3)CC2)C1=O 71279637 CJJNEMGRCYOCDQ-AWEZNQCLSA-N 381.477 -0.878 0 40 GBAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)CC1 14244235 SCLKGVXDUBJVHM-UHFFFAOYSA-N 381.414 -0.468 0 40 GBAB NC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O 36625124 QWVZGSWGIQCCJR-ZDUSSCGKSA-N 383.426 -0.080 0 40 GBAB NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1 36704256 RLCWLAFEGXNXBL-UHFFFAOYSA-N 387.425 -0.266 0 40 GBAB CN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 46739143 WOGMEWSLJXQLCT-JTQLQIEISA-N 379.394 -0.275 0 40 GBAB COc1cccc(OCC(=O)Nc2ccc(-n3nnn(CC(N)=O)c3=O)cc2)c1 77100169 CFSJFGSFNXBIOF-UHFFFAOYSA-N 398.379 -0.060 0 40 GBAB CN(C)C(=O)CN1[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2OCCS1(=O)=O 1534645814 HVURQSMGAYIDRD-KGLIPLIRSA-N 382.442 -0.975 0 40 GBAB CCC(CC)CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(C)=O 2332242058 ARHWJNYAQNQHPC-JYJNAYRXSA-N 388.534 -0.238 0 40 GBAB COC(CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)OC 11997438 BANOVCDOUDNTJM-UHFFFAOYSA-N 378.428 -0.350 0 40 GBAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@H](O)CN2CCOCC2)CC1 23642069 DORGBHJSYCQKRB-LPHOPBHVSA-N 391.468 -0.336 0 40 GBAB Cn1c(N2CCN(C[C@H](O)CN3CCN(C=O)CC3)CC2)nc2ccccc21 72402993 PVEAOXLDWMMICQ-QGZVFWFLSA-N 386.500 -0.170 0 40 GBAB C[C@H](NC(=O)N1CCC[C@](O)(CC(=O)N(C)C)C1)C1(S(C)(=O)=O)CC1 644502760 PASPXASLEFVCJK-WFASDCNBSA-N 375.491 -0.033 0 40 GBAB CCN1C(=O)[C@H]2CN(S(=O)(=O)c3cn(C)c(C)n3)CCN2C12CCOCC2 1772595628 IFDPUCUDQGTTFS-CQSZACIVSA-N 397.501 -0.228 0 40 GBAB COCCNC(=O)C1(N=c2ccn(C)[nH]2)CCN(S(=O)(=O)C2CC2)CC1 2055745833 GFYJFOBGIIMHEA-UHFFFAOYSA-N 385.490 -0.657 0 40 GBAB COc1ncccc1CN1C[C@@H]2C[C@H](NC(C)=O)CN2C(=O)[C@@H]1CNC(C)=O 2332242038 VTBAABJKRGDSDS-ULQDDVLXSA-N 389.456 -0.484 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 4569469 LTIQLLYDSREFSX-GFCCVEGCSA-N 388.515 -0.305 0 40 GBAB COc1cccc(N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1 34864527 RSDQOCQTJAUURI-UHFFFAOYSA-N 387.440 -0.320 0 40 GBAB Cn1cc(C(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)nn1 42384503 UZEDXFJXSGPZAF-UHFFFAOYSA-N 386.412 -0.268 0 40 GBAB O=C(Cn1nc2c(cc1=O)CCCC2)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71283704 DAQHHRZLHRDVNT-OAHLLOKOSA-N 394.497 -0.547 0 40 GBAB COc1ccc(C(=O)CN(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1OC 575421931 JIJBFLVQACPLEK-ZIAGYGMSSA-N 387.454 -0.271 0 40 GBAB Cn1cc(S(=O)(=O)N2CCc3ccccc3[C@H]2C(=O)O)c(=O)n(C)c1=O 620315829 IHURMMKLVDMUHS-ZDUSSCGKSA-N 379.394 -0.543 0 40 GBAB CCS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(Cl)ncnc21 6001431 AKLBBCPGMOLSRP-RRDYINPDSA-N 378.838 -0.833 0 40 GBAB COC(CNC(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1)OC 12030450 WLAIJJICYDJDRY-ZDUSSCGKSA-N 391.467 -0.004 0 40 GBAB CCOC(=O)N1CCN(S(=O)(=O)NC[C@@H](C)CN2CCCC2=O)CC1 58009960 QPCUWAZVXDCIFH-CYBMUJFWSA-N 376.479 -0.147 0 40 GBAB COC(=O)[C@@H]1O[C@H](SC(=N)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 104210196 OBWOWWLDUJFKER-ZTVLKNOQSA-N 392.386 -0.694 0 40 GBAB CNC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC)cc2)CCN1C 257300283 RTSLZGWIOBHNAI-HNNXBMFYSA-N 382.486 -0.584 0 40 GBAB Cn1c(O)nc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1=O 1775967391 PVFCDTFTUPPARV-UHFFFAOYSA-N 385.380 -0.257 0 40 GBAB COc1ccc(F)cc1S(=O)(=O)NCCn1nc(-n2cncn2)ccc1=O 96025215 OVYINLUJBVFUDO-UHFFFAOYSA-N 394.388 -0.050 0 40 GBAB COCCN1C(=O)[C@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 103515691 WJAWSOJHTWSPNI-ZLJVHPLZSA-N 390.371 -0.932 0 40 GBAB O=C(O)CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Cl)cc1 575425625 VBLJPEPWZFAKLR-QWRGUYRKSA-N 383.831 -0.427 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 35147219 NPIUPLUERZMHAJ-IDTSFGKNSA-N 380.313 -0.599 0 40 GBAB CCNS(=O)(=O)c1cccc(C(=O)NCCN2CCCS2(=O)=O)c1 61598519 NRFZFRMRULPYDO-UHFFFAOYSA-N 375.472 -0.250 0 40 GBAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3362482 SKPXSUGCCXCNGB-UHFFFAOYSA-N 396.787 -0.050 0 40 GBAB COC(=O)[C@@H]1O[C@H](SC(=N)N)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5648688 OBWOWWLDUJFKER-ZZZDWPBISA-N 392.386 -0.694 0 40 GBAB O=S(=O)(c1cccs1)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 23653372 ALUMQRGXNOVDMT-CQSZACIVSA-N 375.516 -0.253 0 40 GBAB O=CN1CCN(c2c(NC[C@H](c3ccco3)N3CCOCC3)c(=O)c2=O)CC1 101693945 SDSXGRKHKPJMHA-CQSZACIVSA-N 388.424 -0.361 0 40 GBAB CN1CCN([C@@H]2CN(Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1 585270547 ZGLHYVGZCXWZNY-UXHICEINSA-N 379.501 -0.133 0 40 GBAB C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC2)NC(=O)c2ccccc2OCCNC1=O 643562498 NNOXVUCCFNISEX-JSGCOSHPSA-N 388.424 -0.579 0 40 GBAB C[C@H](O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219786 ZYIORBIZJPJBFP-VIFPVBQESA-N 396.400 -0.125 0 40 GBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)[C@@H](C)NC(=O)c2ccoc2)C[C@@H](C)O1 40154286 NGXOZXQHDWKTFA-FRRDWIJNSA-N 387.458 -0.047 0 40 GBAB Cc1cc(C(=O)N2CCOC[C@@](O)(CNC(=O)c3cscn3)C2)nc(N)n1 257204784 AWGXRAFWIAXCPE-MRXNPFEDSA-N 392.441 -0.543 0 40 GBAB O=C(O)CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Cl)cc1 575425626 VBLJPEPWZFAKLR-WDEREUQCSA-N 383.831 -0.427 0 40 GBAB O=C(Cn1ncc2ccccc2c1=O)NCCn1nnn(-c2ccccc2)c1=O 12145991 HXIYXODQZVHOOY-UHFFFAOYSA-N 391.391 -0.045 0 40 GBAB CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@@H]1O 12603662 UGBOUVVBVAYYMM-XOSAIJSUSA-N 383.420 -0.887 0 40 GBAB biogenic,in-vitro COCCCNC(=O)c1ccccc1NC(=O)C(=O)NCCN1CCOCC1 13691608 WJRNZGWRFBEHJP-UHFFFAOYSA-N 392.456 -0.160 0 40 GBAB Cc1cc(C(=O)N2CCOC[C@](O)(CNC(=O)c3ccccn3)C2)nc(N)n1 257260811 LELWRCKVLRUOFV-SFHVURJKSA-N 386.412 -0.604 0 40 GBAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)cc1 575616549 POWFDHFQQFJHDO-WCQYABFASA-N 384.435 -0.100 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)c2ccc(NS(C)(=O)=O)cc2)n(C)c1=O 9224050 AGLBCPVIYNLYDU-UHFFFAOYSA-N 391.409 -0.312 0 40 GBAB NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)CNC2=O)sc2c1CCC2 9508279 RERDKGRSQLMVPY-UHFFFAOYSA-N 380.382 -0.631 0 40 GBAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)NC(=O)NCc2ccco2)c1 25033485 QJDYBPNNFLIWKT-UHFFFAOYSA-N 382.398 -0.282 0 40 GBAB O=C1COc2ccc(S(=O)(=O)N3CCC[C@@]4(C3)NC(=O)NC4=O)cc2N1 584150516 OECKUTZAPAGHLC-HNNXBMFYSA-N 380.382 -0.620 0 40 GBAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCS(=O)(=O)CCC(N)=O)C1=O 14276711 GQELAPPVSACDIM-MRXNPFEDSA-N 397.409 -0.528 0 40 GBAB COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)cc1 20464943 CKKYVBYZZVPHPY-VSZNYVQBSA-N 381.473 -0.592 0 40 GBAB biogenic,in-vitro O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(CCO)CC1 22664632 FASKBPOIZWPRAP-CQSZACIVSA-N 390.440 -0.117 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(=O)NC[C@@H]2CCCO2)o1 35597117 XNOQRSDBKRXZLL-JTQLQIEISA-N 395.441 -0.073 0 40 GBAB CC(=O)N1CCC[C@@H]1C(=O)N(C)CCN(C)C(=O)c1cn([C@@H]2CCOC2)nn1 1615611966 RYTWOOQOSUOQRN-GDBMZVCRSA-N 392.460 -0.219 0 40 GBAB CC(=O)Nc1ccc(S(=O)(=O)NC2(C)C(=O)N(C)C(=O)N(C)C2=O)cc1 1705185 FLHBOGZZLOYDCI-UHFFFAOYSA-N 382.398 -0.268 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)[C@H]2COCC(=O)N2Cc2ccccc2)CC1 70641513 MSFPMCNGOHWMLV-OAHLLOKOSA-N 381.454 -0.482 0 40 GBAB Cn1nc(-c2cnccn2)cc1CNC(=O)N1CCN(S(C)(=O)=O)C1=O 244998804 KUDPROIQSNXXOT-UHFFFAOYSA-N 379.402 -0.216 0 40 GBAB CS(=O)(=O)N[C@H]1C[C@H]2CN(C3CCC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242052 ADDOLMMJXYKVRB-QEJZJMRPSA-N 384.502 -0.732 0 40 GBAB CCOC(=O)CNC(=O)C[C@@H](C(=O)OCC)c1c(C)n(C)c(=O)n(C)c1=O 3844370 FHEDCQXXAYLORX-LLVKDONJSA-N 383.401 -0.891 0 40 GBAB biogenic COc1ccc(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 5392858 ARWIJMOIKBUFDM-YPHNTLSLSA-N 388.384 -0.228 0 40 GBAB O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)NC[C@H]1CCCO1 16849768 KVJHDJKVWAWTDV-NWDGAFQWSA-N 395.441 -0.752 0 40 GBAB CC(=O)CCC1=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C 49601627 JVIDANAJZDBKRL-FXVDGXSLSA-N 388.457 -0.352 0 40 GBAB biogenic,in-vitro CCn1nnc2c(N3CC(C(=O)NCCCn4ncccc4=O)C3)ncnc21 96096805 DEKWMHFFYMQADU-UHFFFAOYSA-N 383.416 -0.559 0 40 GBAB CSCC[C@H](NC(C)=O)C(=O)NCCn1c(O)nc2ncccc2c1=O 575609998 FSEAXMMNNZQKOL-LBPRGKRZSA-N 379.442 -0.129 0 40 GBAB O=C(O)CCCN1CN2C(=O)N3CN(CCCC(=O)O)CN4C(=O)N(C1)C2C34 2357909 VMPILIVEAICKGG-UHFFFAOYSA-N 396.404 -0.695 0 40 GBAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2O1 13625332 VJCLGKOVFYHEHQ-ZWNOBZJWSA-N 399.421 -0.211 0 40 GBAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 35300965 WDLKWKUVEAUMFO-UHFFFAOYSA-N 397.457 -0.805 0 40 GBAB CS(=O)(=O)N1CCN(CCNC(=O)c2nc(O)c3ccccc3n2)CC1 44921693 MJIRNEXRBJYEBM-UHFFFAOYSA-N 379.442 -0.358 0 40 GBAB CO[C@H]1CN(C(C)=O)CCCN(Cc2cnc[nH]2)CCCCOC[C@H](O)[C@@H]1O 643584595 GQUSHZIXEOZKNC-FHWLQOOXSA-N 398.504 -0.003 0 40 GBAB CN(C)C(=O)C1(Nc2ccnn2C)CCN(C(=O)CN2CCOCC2)CC1 2055747173 MSUVFYLJLNVQSW-UHFFFAOYSA-N 378.477 -0.386 0 40 GBAB Nc1nc(N2CCCCC2)c2nc(Cl)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 5015052 OKNDLDOMGCHNRV-YTDXRRJTSA-N 384.824 -0.336 0 40 GBAB O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 7185363 OVJNXTSWSBDVAM-ZDUSSCGKSA-N 397.453 -0.102 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2C)O[C@@H](CO)[C@@H](O)[C@H]1O 62725302 PEEDDTLUTOOVLG-DKBOKBLXSA-N 385.394 -0.515 0 40 GBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCCN2CCOCC2)C1 585291003 YWXCYDUFINAGGB-MSOLQXFVSA-N 399.513 -0.905 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1 1565548438 CYDQLADSSRMIBX-PBHICJAKSA-N 399.469 -0.545 0 40 GBAB NS(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cn2cncn2)CC1 25151563 ADHZUBPEFKTFHX-UHFFFAOYSA-N 378.458 -0.142 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)[C@H]1CCS(=O)(=O)C1 575424924 CHKDJEWWESNSOM-LBPRGKRZSA-N 376.456 -0.170 0 40 GBAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)c2cccnc2)[C@@H](O)[C@H](O)C1)C(N)=O 3840061 MQKYHLKSGXLUTN-KLHDSHLOSA-N 390.440 -0.752 0 40 GBAB biogenic,in-vitro CN1CCN(C(=O)CNS(C)(=O)=O)C[C@H](Cc2cc(N(C)C)ncn2)C1 257203666 ARBBYYOCINEWTJ-CYBMUJFWSA-N 384.506 -0.976 0 40 GBAB O=S1(=O)C[C@H](O)[C@@H](N(CCO)S(=O)(=O)c2ccc3ccccc3c2)C1 575423877 SFZJVPAQNWNCMB-HOTGVXAUSA-N 385.463 -0.019 0 40 GBAB CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(C)CC3)=C2)c1C 19523892 ILSUUEPHNOIDOJ-UHFFFAOYSA-N 380.474 -0.151 0 40 GBAB CN(C)Cc1cc([C@H]2CCCN(C(=O)CNS(=O)(=O)N(C)C)C2)nn1C 19709014 OVRCYSFVZKSUMF-ZDUSSCGKSA-N 386.522 -0.416 0 40 GBAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)C1 514290293 WLLFVWKRGHJLJP-DLBZAZTESA-N 393.509 -0.058 0 40 GBAB biogenic,in-vitro CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@@H]3[C@@H](C)[C@@H](O)C(=O)[C@@H]2[C@@]13CO 4896341 NICGZSVOGGAMTD-CSODXTTESA-N 380.437 -0.199 0 40 GBAB COC(CNC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)OC 12029604 KPFRUUHGQOGJMB-CYBMUJFWSA-N 391.467 -0.004 0 40 GBAB O=c1cc(C(F)(F)F)c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2o1 4521884 WXZJYRMHQCZVKG-YADOHIMWSA-N 392.282 -0.010 0 40 GBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 102510377 GVXXVMPOGBGYOW-KFWWJZLASA-N 397.497 -0.302 0 40 GBAB CS(=O)(=O)N1CCN(S(=O)(=O)N[C@@H](CC(=O)O)c2ccccc2)CC1 550856850 ZAMLXPVMKDVRTQ-ZDUSSCGKSA-N 391.471 -0.386 0 40 GBAB COCC(=O)N[C@@H]1CN(c2ccccc2S(N)(=O)=O)C[C@H]1c1ccnn1C 1615554440 XHEJZESKBAYXSD-CHWSQXEVSA-N 393.469 -0.198 0 40 GBAB CO[C@@H]1CN(C(=O)c2ccccc2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O 2037972535 ACHWGCWICCPMHH-DUQPFJRNSA-N 383.441 -0.602 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3oc2=O)c(=O)n(C)c1=O 2630465 NDSVCJDIBNBYFY-UHFFFAOYSA-N 385.332 -0.188 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@H]2O)N(C)C)c1 575420493 CGEICDWBQPHIEP-NWDGAFQWSA-N 394.471 -0.671 0 40 GBAB NC(CCN[C@@H](Cc1ccccc1)C(=O)O)(P(=O)(O)O)P(=O)(O)O 5518710 GYYRUHALWGNRTB-JTQLQIEISA-N 382.246 -0.370 0 40 GBAB CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)n1C 5760564 GOXLCTCOVHKDEO-HCWSKCQFSA-N 382.236 -0.884 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCO)cc1 4357210 NISKBRNBVCPMBY-OAHLLOKOSA-N 399.469 -0.653 0 40 GBAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 13145549 JKFXVHARCNYSEF-UHFFFAOYSA-N 399.450 -0.080 0 40 GBAB COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCCC2)cc1 20465022 GGIMGINOCBJOLQ-LTIDMASMSA-N 386.470 -0.442 0 40 GBAB biogenic,in-vitro O=C1NC(=O)/C(=C/C(=O)N2CCN(C(=O)/C=C3/SC(=O)NC3=O)CC2)S1 16996172 FTJDEVYIOVPHCJ-CGXWXWIYSA-N 396.406 -0.609 0 40 GBAB COCCn1c(N)c(C(=O)CN2CCN(C(=O)CC(C)C)CC2)c(=O)[nH]c1=O 40051397 WMOJQVLGGKDEMY-UHFFFAOYSA-N 395.460 -0.862 0 40 GBAB COc1cc(N2CCOCC2)nc(NC(=S)NCCN2CCOCC2)n1 225902817 ONYBMRBAEKUQIX-UHFFFAOYSA-N 382.490 -0.060 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)Cc2cscn2)CCO1 663028164 ZFAOCDUZTJVSEG-LLVKDONJSA-N 377.444 -0.741 0 40 GBAB COc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 3361868 WGHMAKIBEJZZFR-LLVKDONJSA-N 384.410 -0.729 0 40 GBAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12 5736130 DMJNNHOOLUXYBV-VXXUGFECSA-N 383.470 -0.308 0 40 GBAB biogenic CCOC(=O)C1=C(COC(=O)c2ccc(=O)n(CCOC)n2)NC(=O)N[C@@H]1C 49592469 IHXPCHOBWVEWRR-SNVBAGLBSA-N 394.384 -0.435 0 40 GBAB CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)[C@@H]3CN(c4ncc(F)cn4)C[C@@H]32)CC1 96251040 LXZSTOAJAIQCKD-RBSFLKMASA-N 397.476 -0.371 0 40 GBAB COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 575425738 IAGGNJFEAGZAFE-LLVKDONJSA-N 378.472 -0.160 0 40 GBAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(c3cnccn3)C2)C1 585101095 CSUUBQRJRUKFRL-MLGOLLRUSA-N 379.442 -0.105 0 40 GBAB CS(=O)(=O)CCC(=O)N1CC[C@]2(C1)C(=O)NC[C@@H]2COc1cccnc1 1565542827 VLVVZWKZEGMBDU-CXAGYDPISA-N 381.454 -0.140 0 40 GBAB CC(=O)O[C@H]1CO[C@@H](n2cnc3c(O)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8649540 OSLVTKNFFKDJGF-MZXFEWSRSA-N 394.340 -0.144 0 40 GBAB CC1=NN(CCN2CCN(C)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 20713657 SAKHRRDJNYJSEQ-CYBMUJFWSA-N 388.476 -0.562 0 40 GBAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C1 23114375 HGERHPYFIGSUNH-ZDUSSCGKSA-N 389.456 -0.281 0 40 GBAB COCC(=O)N[C@@H]1CCCC[C@]12CN(c1ccc3nn(C)c(=O)n3n1)CCO2 306137754 RFDLDPVFSZNZJN-ACJLOTCBSA-N 390.444 -0.291 0 40 GBAB Cc1cc(CN2C[C@@H](C(=O)NC3CS(=O)(=O)C3)C3(CCOCC3)C2)n[nH]1 585101896 IOEZIKLCONIANF-HNNXBMFYSA-N 382.486 -0.140 0 40 GBAB COCCn1c(C(=O)NCC(=O)OC(C)C)cc2c(=O)n(C)c(=O)n(C)c21 11835597 WVCZWGXRYLRFRU-UHFFFAOYSA-N 380.401 -0.634 0 40 GBAB Cn1c(=O)c2cc(C(=O)NCc3cccnc3-n3cncn3)cnc2n(C)c1=O 47122092 RRASTRPDTYELLC-UHFFFAOYSA-N 392.379 -0.462 0 40 GBAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cnccn1 12444867 GJPQWJWJYKQIRN-UHFFFAOYSA-N 376.442 -0.247 0 40 GBAB CN(C)S(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1 25205393 CNFTXRWARSBJON-UHFFFAOYSA-N 379.442 -0.653 0 40 GBAB Cc1nn(CC(C)C)c(C)c1NC(=O)C(=O)NC[C@H](O)CN1CCOCC1 49543927 ODDNGGNAPRRIOL-HNNXBMFYSA-N 381.477 -0.096 0 40 GBAB CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426469 UCZZMMDQEFHKEQ-UWVGGRQHSA-N 383.831 -0.183 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)NCCn2ccnc2-c2cnccn2)C1=O 575610543 VXESIOOYOKQQDS-UHFFFAOYSA-N 379.402 -0.253 0 40 GBAB CS(=O)(=O)CCC(=O)N1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccccn2)C1 2055772670 MDOUIRFLEKZMIQ-ARFHVFGLSA-N 395.481 -0.004 0 40 GBAB CNC(=O)Oc1cccc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc12 5493077 GWIGYHQVVABTDL-BIVLZKPYSA-N 379.365 -0.263 0 40 GBAB CNS(=O)(=O)c1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OC 12890835 SIYZHJPSDGVPSK-LLVKDONJSA-N 376.456 -0.138 0 40 GBAB O=C1CN(C(=O)CCc2csc(NC(=O)c3ccc[nH]c3=O)n2)CCN1 21689949 PEDHDPAAZGGAMP-UHFFFAOYSA-N 375.410 -0.025 0 40 GBAB CN(C)C(=O)N1CCN(C(=O)Cn2ccccc2=O)C[C@]2(CNC(=O)C2)C1 1565555188 ACKISXDOYKUNIA-SFHVURJKSA-N 375.429 -0.820 0 40 GBAB CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O 9857655 NBQXKQXSBCZCLE-UHFFFAOYSA-N 386.368 -0.335 0 40 GBAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N[C@@H]1CCS(=O)(=O)C1 18128345 UDKKIXQXHXTKOU-UPJWGTAASA-N 398.437 -0.826 0 40 GBAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)=O)CC1 20354968 PSROXTYTAWPYKR-UHFFFAOYSA-N 392.416 -0.714 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)CC1 70816716 YCIQWRHREHWXDR-UHFFFAOYSA-N 395.437 -0.409 0 40 GBAB NC(=O)Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1=O 77100197 LKSJMUJUVURRHC-UHFFFAOYSA-N 392.372 -0.146 0 40 GBAB Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)CCO2)cn1 97012669 NGZHACJSJGBWNT-AWEZNQCLSA-N 391.409 -0.288 0 40 GBAB CC(C)NC(=O)c1nnc2n1CCN1CCN(C(=O)Cc3ccn(C)n3)C[C@@H]21 585109906 JRPLZGINGFEPCW-AWEZNQCLSA-N 386.460 -0.409 0 40 GBAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N[C@H]1CCS(=O)(=O)C1 8328766 HQXZOWGGAKXLEY-APPDUMDISA-N 393.421 -0.481 0 40 GBAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)C1 12033715 HWJSOOLREYOGKY-RWMBFGLXSA-N 379.461 -0.735 0 40 GBAB COc1ccc(-c2nnn(CC(=O)N[C@H]3CCS(=O)(=O)C3)n2)cc1OC 13511593 MIBSMWNFHOZEKZ-NSHDSACASA-N 381.414 -0.339 0 40 GBAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCNC(=O)[C@@H]2[C@@H]3C(=O)OC)cc1 18077681 FRPDLBDJRCTWPR-XGUBFFRZSA-N 387.392 -0.454 0 40 GBAB CCS(=O)(=O)NCCNC(=O)CCNC1=NS(=O)(=O)c2ccccc21 24788920 UVNPSBHXSYZSIX-UHFFFAOYSA-N 388.471 -0.829 0 40 GBAB COc1ccc(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)c(OC)c1 575426080 LYWFYHQHMPOOFC-RYUDHWBXSA-N 394.471 -0.671 0 40 GBAB COC1CN(C[C@H]2COC3(CN(C(=O)NC4CCCC4)C3)CS2(=O)=O)C1 2332243161 NTKIXIYPGCFMBU-HNNXBMFYSA-N 387.502 -0.163 0 40 GBAB CN(Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1)S(C)(=O)=O 14397322 JEERFNXFYLXSGO-UHFFFAOYSA-N 385.486 -0.095 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321744 SFEQTFDQPJQUJM-YPHNTLSLSA-N 394.340 -0.557 0 40 GBAB NC(=O)CC[C@@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3)C(=O)O 36575956 PEWLDPPPPPFRRB-CYBMUJFWSA-N 388.380 -0.444 0 40 GBAB biogenic CCCCOC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 77311437 SCTNBUBWGRBAFE-PCBYGDGMSA-N 398.364 -0.308 0 40 GBAB in-vitro CC(=O)OC[C@@H]1O[C@H](N2CNc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101025762 RQXCQPVVSBQAEB-XQCUEUFKSA-N 395.372 -0.600 0 40 GBAB Cc1cc(O)cc(=O)n1CC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1 257212121 CCANPQZPKMPBSG-IBGZPJMESA-N 379.457 -0.062 0 40 GBAB Cn1c(O)nc(N2C[C@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]3C2)cc1=O 1888860040 SRPLNURRGFYNFM-RYUDHWBXSA-N 377.426 -0.362 0 40 GBAB CC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H]1CCCNC1=O 5434132 UFKVICGAZAIWGE-HOTGVXAUSA-N 390.415 -0.107 0 40 GBAB biogenic,in-vitro Cc1nn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 8881200 SOMXMPBMLPHKOS-LLVKDONJSA-N 378.476 -0.946 0 40 GBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccnn3C)[C@@H]2SC1 17077705 ZOSLMEHZQDEBDF-YGRLFVJLSA-N 380.382 -0.665 0 40 GBAB O=C(NCCn1ncccc1=O)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 96395286 QRZCKXSPYWCNND-AWEZNQCLSA-N 395.427 -0.353 0 40 GBAB CC1(C)NC(=O)N(CC(=O)N2CCC[C@@](O)(CN3CCOCC3)CC2)C1=O 257281143 ONVDBJHFFCRJDI-SFHVURJKSA-N 382.461 -0.607 0 40 GBAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CC2)cc1 3016099 OBMVQGAIWCAWSN-HNNXBMFYSA-N 397.453 -0.173 0 40 GBAB Cn1c(N)c(C(=O)CSc2nnnn2-c2cccc(F)c2)c(=O)n(C)c1=O 9126274 ZGSNHYLRYRSHIY-UHFFFAOYSA-N 391.388 -0.244 0 40 GBAB COC1(CC(=O)N2CCO[C@]3(COCCN(CC(=O)N(C)C)C3)C2)CCC1 1614935676 UUOOPASGZFKNDC-IBGZPJMESA-N 383.489 -0.036 0 40 GBAB CCOC(=O)[C@H](CO)NS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 95939407 YBNZOTFNXUHURQ-LBPRGKRZSA-N 389.382 -0.538 0 40 GBAB COc1ncnc(N(C)C)c1NC(=O)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C 89755246 WORHMFDONNTTEH-LBPRGKRZSA-N 390.448 -0.358 0 40 GBAB CN(C)S(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23135104 PZVSZNZVSHIGOW-UHFFFAOYSA-N 387.416 -0.136 0 40 GBAB CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 245283996 POOQFLLMEIHRRF-OLMNGRFOSA-N 375.374 -0.321 0 40 GBAB biogenic NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CNCCN1C(=O)N1CCOCC1 20504965 HNTBQUTUVVRPPK-JKSUJKDBSA-N 395.504 -0.347 0 40 GBAB biogenic,in-vitro COCCCN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 105351374 BGYYNXORXNANIB-FMAVKZBASA-N 391.399 -0.037 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@@H](O)[C@@H]1O 242400317 AUEVUAPYHDXNFK-PBEGBBSFSA-N 399.421 -0.206 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1 262980009 TZMOTCLNQMPZPK-ZFWWWQNUSA-N 398.437 -0.436 0 40 GBAB COc1ccc2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(=O)oc2c1 8879482 AMBFLIPUZQEWBV-KGLIPLIRSA-N 381.406 -0.073 0 40 GBAB biogenic CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)cc1 12945761 HCVTXDNBWQJNKJ-HIFRSBDPSA-N 398.437 -0.016 0 40 GBAB O=S(=O)(Cc1ccccc1)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 40023681 UIINDPGDABFVGM-GOSISDBHSA-N 383.514 -0.173 0 40 GBAB COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CC(C)C 2332242286 ZAMKFRXKHWJQCO-JYJNAYRXSA-N 397.520 -0.234 0 40 GBAB Cn1cc(C(=O)N2CC3(C2)CS(=O)(=O)[C@@H](Cn2cc(F)cn2)CO3)cn1 2332243111 JYZIWCRNSQLJTQ-ZDUSSCGKSA-N 383.405 -0.536 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)cc1 12783906 DOCZQLMMPXVIBY-CYBMUJFWSA-N 380.426 -0.574 0 40 GBAB Cn1c(=O)c2ccccc2n2c(CN3CCN(S(C)(=O)=O)CC3)nnc12 15401125 MQLANBRKJDDQTN-UHFFFAOYSA-N 376.442 -0.342 0 40 GBAB CC(C)c1ccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575419950 BKPHEMYVATXTSD-HUUCEWRRSA-N 377.484 -0.049 0 40 GBAB COCC(=O)NC[C@@]1(O)COCCN(C(=O)c2cc(-c3cccnc3)[nH]n2)C1 1848354264 LSSRPFLHQJYKBG-SFHVURJKSA-N 389.412 -0.562 0 40 GBAB Cn1c(=O)c2ccc(C(=O)Nc3cccc(OCC(N)=O)c3)nc2n(C)c1=O 32454410 CEFSDZQYMYRETP-UHFFFAOYSA-N 383.364 -0.251 0 40 GBAB OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H]1O 4758489 UNZAHOOMFIAZES-WDHZHIADSA-N 378.126 -0.958 0 40 GBAB COC(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1)[C@@H](C)O 6183572 DDKHWCHYMJONPA-MPKXVKKWSA-N 381.385 -0.805 0 40 GBAB CCS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc2c(c1)OCCO2 14398299 PTZLJASGZTWFOG-UHFFFAOYSA-N 397.453 -0.086 0 40 GBAB Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CN[C@H](CCC(=O)O)C(=O)O)cc1 257173098 CNBLSBGZFHDNKK-TZMCWYRMSA-N 388.442 -0.116 0 40 GBAB O=C(O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1 514289777 OLTASLTYSXKJGH-DLBZAZTESA-N 389.452 -0.401 0 40 GBAB biogenic,in-vitro CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575420790 FCGDBUKFXWZUPD-UONOGXRCSA-N 376.456 -0.899 0 40 GBAB CNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F 10899646 DZYRQMBIAMXJSW-ZCFIWIBFSA-N 397.331 -0.231 0 40 GBAB O=C(c1cnc2n(c1=O)CCS2)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14235059 DZMDFWIFBGWLHG-LLVKDONJSA-N 384.483 -0.706 0 40 GBAB COCCNC(=O)C(=O)NC[C@H](c1ccc(OC)cc1)N1CCN(C)CC1 22795219 DIYJJFWVMYYPNT-QGZVFWFLSA-N 378.473 -0.138 0 40 GBAB CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1 58193703 ASAQVLYQTQDLSG-NSHDSACASA-N 375.472 -0.177 0 40 GBAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCN(C(=O)[C@@H](C)O)CC2)cc1 95980258 SCSKNTUYPZKFLG-CUXKMMBLSA-N 395.481 -0.063 0 40 GBAB CN1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(S(=O)(=O)c1cn(C)cn1)C2 96050379 RVIDWSNHAOHBGG-MRXNPFEDSA-N 393.473 -0.735 0 40 GBAB Cc1ncn(CC(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)c(=O)c1C 96124298 NOJPLIKPVQIZBY-UHFFFAOYSA-N 395.427 -0.420 0 40 GBAB CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 97973393 OVPIZHVSWNOZMN-CWVYHPPDSA-N 389.357 -0.794 0 40 GBAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)CC(=O)N1CCOCC1)C2=O 7473580 WNLXAOOFTVMIAI-SCLBCKFNSA-N 380.445 -0.196 0 40 GBAB O=C([C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(Cc2ccco2)CC1 32826685 MCASLUKXNSGRKU-GJZGRUSLSA-N 395.481 -0.041 0 40 GBAB COc1cc(C(C)=O)ccc1OCC(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1 32928032 LZVZIUPJDLUKFT-ZDUSSCGKSA-N 398.437 -0.304 0 40 GBAB CN(C)c1nccnc1O[C@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 225502849 VLJVYODRHNBNFT-ZDUSSCGKSA-N 388.428 -0.147 0 40 GBAB COc1ccc(C(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)cc1 262978968 TUTAIXWQIBHYPX-AWEZNQCLSA-N 386.426 -0.118 0 40 GBAB CCN(CC(=O)CN(CC)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 575425031 WULBTNBTGLHFKT-KBPBESRZSA-N 380.532 -0.427 0 40 GBAB O=C(O)COCCOC(=O)[C@H](Cc1cccc(F)c1)NC(=O)COCCO 2060996954 ADVYZIFXKDJZAS-AWEZNQCLSA-N 387.360 -0.494 0 40 GBAB CS(=O)(=O)NC[C@H]1O[C@@H](Cc2nc(-c3ccc(F)cc3)no2)[C@H](O)[C@@H]1O 12603466 ZWWSEBXILPDLBS-UZGDPCLZSA-N 387.389 -0.543 0 40 GBAB biogenic,in-vitro CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)CC1 36370467 XJPFITJRHYWYFT-UHFFFAOYSA-N 392.460 -0.236 0 40 GBAB Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NCCNS(C)(=O)=O 58181133 ZWUNSVDZPKSZKL-UHFFFAOYSA-N 375.472 -0.051 0 40 GBAB Cc1cnc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)N(C)C)CC2)cn1 306139374 SVOAYXVACCZDKJ-UHFFFAOYSA-N 399.455 -0.029 0 40 GBAB NNc1ccc(C(=O)NCCCC[C@H](NC(=O)NCC(=O)O)C(=O)O)cn1 390822863 LUYUPUXHCWVXEC-JTQLQIEISA-N 382.377 -0.896 0 40 GBAB CC(=O)N[C@H]1CC2(CCN(C(=O)/C=C/CN3CCOCC3)CC2)OC[C@]1(C)O 585291326 PARBGWWOWRSEEJ-PABLAQFASA-N 395.500 -0.088 0 40 GBAB CCS[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(Cl)ncnc21 5665552 AKLBBCPGMOLSRP-ABDJVACUSA-N 378.838 -0.833 0 40 GBAB CN(C[C@H]1COc2ccccc2O1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 8425289 CNBMQRZBQRJSRK-LBPRGKRZSA-N 399.407 -0.268 0 40 GBAB O=C(CN1CCN(C(=O)Cn2nc(O)c3ccccc3c2=O)CC1)N1CCCC1 12594576 GMHLRBLCCXTCSF-UHFFFAOYSA-N 399.451 -0.131 0 40 GBAB COCCN(C(=O)CSc1nnnn1C1CC1)[C@@H]1CCS(=O)(=O)C1 12756114 HTAPOOSOAKVMMV-LLVKDONJSA-N 375.476 -0.238 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CN3CCOCC3)CC2)cc1 23652658 SAWPSXUBUXPTOG-QGZVFWFLSA-N 383.514 -0.006 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)CC1 70641511 MSFPMCNGOHWMLV-HNNXBMFYSA-N 381.454 -0.482 0 40 GBAB COc1cccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)c1 257210879 BWNAIUBEDVFQTL-RRCSTGOVSA-N 375.381 -0.187 0 40 GBAB COc1ccc(C(=O)CN(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1OC 575421929 JIJBFLVQACPLEK-KGLIPLIRSA-N 387.454 -0.271 0 40 GBAB O=S1(=O)CC[C@@H](N(C[C@@H](O)CO)S(=O)(=O)c2ccc(Cl)cc2)C1 575425275 SQFGACMKZUHYBS-VXGBXAGGSA-N 383.875 -0.129 0 40 GBAB NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc12 575426063 LSOYZWWSJFUAAC-STQMWFEESA-N 385.467 -0.658 0 40 GBAB C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N1 643560137 LPDTXLRMRYYFER-FCIGDQIPSA-N 393.396 -0.978 0 40 GBAB CN(C)C(=O)COCC[C@@H]1CN(C(=O)CCS(C)(=O)=O)Cc2ccnn21 2055751091 HFCZQCPRAHQNOU-CQSZACIVSA-N 386.474 -0.304 0 40 GBAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCC(C(N)=O)CC1 8992869 CIGUCBMSKBJVPC-UHFFFAOYSA-N 387.444 -0.428 0 40 GBAB NCCCCCC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O 22048133 FHJGDBAWMRVKAB-LBPRGKRZSA-N 375.422 -0.284 0 40 GBAB in-vitro CN(C)S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccccc1F 216254198 NBMUGPTUYSISGA-UHFFFAOYSA-N 388.465 -0.113 0 40 GBAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 5361164 JKZKZBYUEAJAJV-RYUDHWBXSA-N 391.428 -0.519 0 40 GBAB COc1ccccc1-n1c(C)nc2c(cnn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O 5518844 MPZKNYJKIPRRNM-LUXYFRNMSA-N 388.380 -0.489 0 40 GBAB NC(=O)C1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 11613419 ZNPOQGIYOGKYFB-UHFFFAOYSA-N 377.449 -0.754 0 40 GBAB CCN1CCN(C(=O)NCc2nnc3cc(-c4nc(C)no4)ccn23)C(=O)C1=O 225745795 VHQNOCZGFZIOPJ-UHFFFAOYSA-N 398.383 -0.012 0 40 GBAB CN(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccn1 19717595 FZRZNZWWDOHDTF-UHFFFAOYSA-N 397.501 -0.765 0 40 GBAB CN1CCN([C@H]2CN(Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1 585270540 ZGLHYVGZCXWZNY-PMACEKPBSA-N 379.501 -0.133 0 40 GBAB CCN(CC)S(=O)(=O)N1CCN(C(=O)Cn2c(C)csc2=O)CC1 12977626 BPNZXBWLWKTCEA-UHFFFAOYSA-N 376.504 -0.051 0 40 GBAB CN(C)c1cc(N2CC3(C2)CN(C)[C@H](C(=O)N2CCCCO2)CO3)ncn1 248111347 KHBSSQYBYVZTMF-AWEZNQCLSA-N 376.461 -0.014 0 40 GBAB Cc1cn([C@@H]2CC[C@@H](NC(=O)c3ccc(CN)cc3)[C@@H](O)[C@@H]2O)c(O)nc1=O 257286594 PMEFBPWZAKKWTP-KLHDSHLOSA-N 388.424 -0.429 0 40 GBAB CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O 3872258 OCMQTALHBUOBFN-LSDHHAIUSA-N 392.456 -0.596 0 40 GBAB CC(=O)[C@H](C)n1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C 5897100 RDZPHOKYQQARSU-JTQLQIEISA-N 390.444 -0.719 0 40 GBAB O=C(NCCN1CCOCC1)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1 17178609 BATRGUFPVNWMCS-GOSISDBHSA-N 390.484 -0.376 0 40 GBAB CC(C)c1ccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575419951 BKPHEMYVATXTSD-LSDHHAIUSA-N 377.484 -0.049 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(O)nc(O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1569985900 IULHXCCRTAJQME-XXSPCDMZSA-N 396.312 -0.481 0 40 GBAB Cn1ncc2c(=O)n(CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)cnc21 10769725 FHKYZKBXXFBVKF-UHFFFAOYSA-N 387.400 -0.194 0 40 GBAB O=c1[nH]c(=O)c2cc(S(=O)(=O)NCc3ccnc(-n4cccn4)c3)cnc2[nH]1 72314040 PHQQISNVFASENP-UHFFFAOYSA-N 399.392 -0.329 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CSc3nccc(=O)n3C2)cc1 90609900 BYJOOSOLBHEIPG-LBPRGKRZSA-N 394.478 -0.029 0 40 GBAB NC(=O)[C@H]1CN(c2ncc(S(=O)(=O)NCCO)cc2C(F)(F)F)CCO1 1615053449 UAQBIAFWMOMIBD-SNVBAGLBSA-N 398.363 -0.939 0 40 GBAB C(CNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)CN1CCOCC1 28218692 OCBHSOGXCHWOBP-UHFFFAOYSA-N 393.492 -0.321 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)[C@H]1CS(=O)(=O)C[C@@H]1O 575423196 OMAYLCSSUFFXBI-QWRGUYRKSA-N 393.439 -0.763 0 40 GBAB O=C(NC1CCC1)c1nnc2n1C[C@]1(CCN(C(=O)C3CC(O)C3)C1)OC2 1614940166 FYWLKKZOBKLKDN-LJMKFJKQSA-N 375.429 -0.167 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4353233 LPTITAGPBXDDGR-OLMNGRFOSA-N 390.341 -0.367 0 40 GBAB biogenic,in-vitro COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCC(N)=O 16195365 VLWGLGXWUFNQJK-UHFFFAOYSA-N 398.807 -0.303 0 40 GBAB COc1cc(C)ccc1OCCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 19715968 KPWUTSRERFUSKU-UHFFFAOYSA-N 383.426 -0.242 0 40 GBAB CCN(CC)CCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 23111060 VZOSHQBYJBOKLJ-UHFFFAOYSA-N 382.486 -0.121 0 40 GBAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCN3CCOCC3)[C@H]4C2=O)no1 106022011 DRLWPJFKCONNJD-FVQSIRDASA-N 388.424 -0.282 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCOC[C@@]2(CC[C@@H](Cn3ncccc3=O)O2)C1 1614931240 CYDQLADSSRMIBX-WMLDXEAASA-N 399.469 -0.545 0 40 GBAB CN(C)S(=O)(=O)N1C[C@@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@@H]2C1 1888899162 NQIABWSQRJSSJD-TXEJJXNPSA-N 384.483 -0.195 0 40 GBAB Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1 3232767 DPYBMYPPKKJNDE-UHFFFAOYSA-N 394.409 -0.808 0 40 GBAB COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)c1 20464977 BWURLDYKGLHQRG-VSZNYVQBSA-N 396.488 -0.201 0 40 GBAB biogenic,in-vitro COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)[C@H]1CS(=O)(=O)C[C@H]1O 575425983 JZSLDDZQIWBLJH-NWDGAFQWSA-N 392.455 -0.568 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 36644241 SKJOMNNMZRQLLM-RKOGSIPDSA-N 394.340 -0.557 0 40 GBAB CNC(=O)c1cccc(NC(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)n1 96000097 DZWKTBKKDFQFBK-UHFFFAOYSA-N 383.430 -0.681 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(c2cc(-n3cncn3)ncn2)CC1 96123980 SCDSFYPQKHNAHK-ZDUSSCGKSA-N 391.457 -0.423 0 40 GBAB C[Sn]1(C)O[C@@H]2[C@H](CO)O[C@H](n3ccc(N)nc3=O)[C@@H]2O1 195996743 PLYHFFKKARTMJA-GGBGMJAXSA-N 389.984 -0.799 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 227686518 BJHCMVVNTYWKCY-OLZOCXBDSA-N 391.457 -0.423 0 40 GBAB Cn1cnc(C(=O)N2CC3(C2)[C@H](COc2ncccn2)CCS3(=O)=O)c1 306144887 ZRLADYQWOKYKJX-LBPRGKRZSA-N 377.426 -0.082 0 40 GBAB CN(C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 4328824 FZMVYQDOZZZIAM-OAHLLOKOSA-N 398.485 -0.782 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)Cc2ccsc2)CCO1 262955670 PIFZXWIERGDNSU-LBPRGKRZSA-N 376.456 -0.136 0 40 GBAB CC(C)NC(=O)c1nnc2n1CCN1CCN(C(=O)Cc3ccn(C)n3)C[C@H]21 585109907 JRPLZGINGFEPCW-CQSZACIVSA-N 386.460 -0.409 0 40 GBAB C[C@]1(O)COC2(CCN(C(=O)[C@@H]3CCCN3)CC2)C[C@@H]1n1ccc(O)nc1=O 585286464 QVCYYRAHXCUXFW-DEYYWGMASA-N 392.456 -0.226 0 40 GBAB O=C(O)/C=C/C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 9341350 JIVCNPCTUIXWTN-ONEGZZNKSA-N 383.426 -0.287 0 40 GBAB NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O 11867198 IFNHDUKYMSMXSN-LBPRGKRZSA-N 376.373 -0.801 0 40 GBAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14242139 ZHHODNYUNTXXMQ-HNNXBMFYSA-N 376.442 -0.393 0 40 GBAB CC[C@H](C)[C@@H](NC(=O)CN1CCN([C@@H](C)C(=O)NC2CC2)CC1)C(=O)OC 24243564 CXITWYPEIZIMQK-GRDNDAEWSA-N 382.505 -0.025 0 40 GBAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12 247745492 PKCGZXQZMLKZHO-KHNSUSHCSA-N 398.419 -0.539 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N([C@@H]1CS(=O)(=O)C[C@@H]1O)N(C)C 575426298 QTOFGVRDROPHJK-NEPJUHHUSA-N 392.455 -0.682 0 40 GBAB CC(=O)N[C@H]1[C@@H](OCCOc2ccc(Cl)cc2C)O[C@@H](CO)[C@@H](O)[C@H]1O 5125385 QYUYQCDGWQAVBZ-BIVLZKPYSA-N 389.832 -0.012 0 40 GBAB CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 13301167 POOQFLLMEIHRRF-DGADGQDISA-N 375.374 -0.321 0 40 GBAB Cc1cc(C)n([C@@H](C)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1 19660642 LPIWVQHJHRZRTC-HNNXBMFYSA-N 385.490 -0.218 0 40 GBAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 20758698 PKCGZXQZMLKZHO-JICMKPTNSA-N 398.419 -0.539 0 40 GBAB biogenic CS(=O)(=O)N1CCN(C[C@]2(O)CN(C(=O)c3ccccc3)CC[C@H]2O)CC1 585290616 RDXANHICJMBUDH-AEFFLSMTSA-N 397.497 -0.798 0 40 GBAB Cc1noc(C)c1CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1 1549162944 YPCJMPPBUVRGHE-RCCFBDPRSA-N 392.460 -0.367 0 40 GBAB CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)cc1 12945769 HCVTXDNBWQJNKJ-UKRRQHHQSA-N 398.437 -0.016 0 40 GBAB O=C(CSc1nnnn1C1CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14093908 YISWKMFRVHXYFE-GFCCVEGCSA-N 386.503 -0.569 0 40 GBAB Cn1cnc2cc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)ccc21 19665880 JYRGTLKPYVAPID-UHFFFAOYSA-N 393.469 -0.092 0 40 GBAB O=C(CN1CCOC[C@@](O)(CNC(=O)c2cc[nH]n2)C1)Nc1nccs1 257293631 QQLMACYGNWDILA-OAHLLOKOSA-N 380.430 -0.702 0 40 GBAB CC(=O)N1C[C@H](O)C[C@@H](NCc2cccc(CN3CCOCC3)c2)[C@H](O)C1 257337830 YUOYVXPCLXXZEV-VAMGGRTRSA-N 377.485 -0.049 0 40 GBAB Cc1nc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc(-n2cccn2)n1 1889139387 UKQMAWVNZYIATB-UHFFFAOYSA-N 382.428 -0.305 0 40 GBAB Cc1ccnc2nc(C(=O)OCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)nn12 17536990 SOBRAHRANCOHNR-LBPRGKRZSA-N 393.425 -0.232 0 40 GBAB CC(=O)NCCC(=O)N1CC2(CN(Cc3cccnc3)C[C@H]3C[C@@H](O)CN32)C1 514290329 XKLGHQUXIAAPTC-QZTJIDSGSA-N 387.484 -0.560 0 40 GBAB biogenic,in-vitro Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc1n2CCCN1CCc1ccccc1 5461579 IAUOBRHFJDOTJT-UHFFFAOYSA-N 382.424 -0.165 0 40 GBAB Cn1c(CNC(=O)CCNS(=O)(=O)c2ccccc2)cc(=O)n(C)c1=O 6661847 OQOAKOIPTHWNBG-UHFFFAOYSA-N 380.426 -0.931 0 40 GBAB O[C@@H](COc1ccc(OC[C@H](O)CN2CCOCC2)cc1)CN1CCOCC1 19287399 ORVBSZZCPYVXGB-QZTJIDSGSA-N 396.484 -0.170 0 40 GBAB O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCOCC1 22769381 WLJDWUWINLEUDG-HNNXBMFYSA-N 380.445 -0.783 0 40 GBAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 229672285 PKCGZXQZMLKZHO-AMYRQZOMSA-N 398.419 -0.539 0 40 GBAB NCCCCC(=O)N1C[C@H](O)[C@@](O)(Cn2ccc3ccc(C(N)=O)nc32)C1 257230862 GEFPUSLOSDMWIN-KBXCAEBGSA-N 375.429 -0.802 0 40 GBAB CCc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575421538 RDUKPTALMPDYEF-OLZOCXBDSA-N 377.440 -0.518 0 40 GBAB CS(=O)(=O)CCC(=O)N1C[C@H]2OCCN(C(=O)c3cscn3)C[C@H]2C1 2055732754 YYADLIHPIZZHKE-WCQYABFASA-N 387.483 -0.123 0 40 GBAB CN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H](c2ccccc2)C1 19662885 LGCARQIEVLPNAA-CQSZACIVSA-N 378.454 -0.239 0 40 GBAB COc1ccc2cnn(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)c2c1OC 79485393 PFPPSMDQDDWZJY-NSHDSACASA-N 381.410 -0.283 0 40 GBAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)c2cccs2)[C@@H](O)[C@H](O)C1)C(N)=O 3838813 KWOAKZCRBKPMQS-RGCMKSIDSA-N 395.481 -0.085 0 40 GBAB biogenic,in-vitro CNC(=O)c1nn(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccccc12 12745299 MQHBVNZEVOXODI-UHFFFAOYSA-N 379.442 -0.709 0 40 GBAB O=C(NCCN1CCNCC1)c1nc(CS(=O)(=O)c2ccccc2)no1 19931823 KKTBAUMJTCLBKH-UHFFFAOYSA-N 379.442 -0.322 0 40 GBAB Cc1c(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cnn1C 40081187 APRUILSHNOQETB-CHWSQXEVSA-N 385.490 -0.160 0 40 GBAB Cn1cnc(C(=O)N2CCN3CCn4c(C(=O)NC5CCC5)nnc4[C@@H]3C2)n1 585109853 AXAIGUSCAGIWAT-LBPRGKRZSA-N 385.432 -0.798 0 40 GBAB CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 4357423 PJBPAGOVZDPSJE-OAHLLOKOSA-N 399.469 -0.007 0 40 GBAB COCC(=O)Nc1ccc([C@H]2OCC(=O)N(CC(=O)N(C)C)[C@@H]2CO)cc1 72321300 KCJAANWABONSIQ-RDTXWAMCSA-N 379.413 -0.380 0 40 GBAB biogenic,in-vitro CN(C)C(=O)N1CCC(CNC(=O)N2CCN(S(C)(=O)=O)C2=O)CC1 390831452 RXEFAQQSNRGUOO-UHFFFAOYSA-N 375.451 -0.213 0 40 GBAB CC(=O)O[C@@H]1CO[C@@H](n2ncc(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O 6143108 WWNGRXMBPRJWRM-OJAKKHQRSA-N 387.370 -0.375 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CC1 22011385 SGMNCCKZTYWDQL-HNNXBMFYSA-N 380.470 -0.998 0 40 GBAB CC[C@H](C)[C@@H](NC(=O)CN1CCN([C@H](C)C(=O)NC2CC2)CC1)C(=O)OC 105945126 CXITWYPEIZIMQK-JJRVBVJISA-N 382.505 -0.025 0 40 GBAB CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@]2(C[C@H](O)[C@H](O)C2)C1 253407153 VQJKFXHQWMNEJW-ZJOBFFGXSA-N 386.470 -0.848 0 40 GBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1O 575425057 DMCZNOJZMLLDBA-WDEREUQCSA-N 378.428 -0.910 0 40 GBAB COc1ccc(CC(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 6662530 XFORPPFEXJERJF-UHFFFAOYSA-N 388.424 -0.542 0 40 GBAB COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575425968 JVMGQDKTEFBVIN-RYUDHWBXSA-N 378.428 -0.910 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O 575426565 VTMIDFFTANLOJJ-VXGBXAGGSA-N 382.891 -0.326 0 40 GBAB CN(C(=O)CN1CSCC1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7990718 BNUDZFLRVJBNGA-UHFFFAOYSA-N 389.437 -0.337 0 40 GBAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)C1=O 8735758 HGOKDUPNBURUFK-XPTSAGLGSA-N 383.434 -0.304 0 40 GBAB O=S(=O)(c1ccc(OC[C@H](O)CN2CCNCC2)cc1)N1CCOCC1 22036422 JCFCTBTYGDZBGR-OAHLLOKOSA-N 385.486 -0.648 0 40 GBAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccco2)C[C@@H](C)O1 29180363 AAFDAVIZCUAOFS-CHWSQXEVSA-N 387.458 -0.045 0 40 GBAB C[C@]1(O)CC2(CCN(C(=O)CCC(=O)O)CC2)OC[C@@H]1n1ccc(N)nc1=O 257316159 VEKACBGTWJUPGJ-SJCJKPOMSA-N 394.428 -0.236 0 40 GBAB CC1(C)NC(=O)N(C[C@@H](O)CN2CCN(CCc3ccccn3)CC2)C1=O 61721378 HXRDBCPQBFDYRI-INIZCTEOSA-N 375.473 -0.067 0 40 GBAB CC(C)CN1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 225394119 LHCZMGFMVMTMGX-CVEARBPZSA-N 392.500 -0.487 0 40 GBAB biogenic,in-vitro Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(=O)n(C)n2)CC1 225599521 DRSXKFMLCIBRLO-UHFFFAOYSA-N 394.457 -0.343 0 40 GBAB Cn1c(=O)c2c(nc(NCCO)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 8642818 VTNJQCAWZDZWPB-GFCCVEGCSA-N 389.412 -0.722 0 40 GBAB CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C1 514288446 ADFXJLLKOMHMPY-QZTJIDSGSA-N 387.484 -0.560 0 40 GBAB biogenic,in-vitro CN1CCN(C(=O)[C@H]2CN(C(=O)c3csnn3)Cc3ncnn3C2)CC1 1614931231 XAAJKBCEYBGUPB-NSHDSACASA-N 376.446 -0.824 0 40 GBAB CC(=O)Nc1cc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(Br)n1 4774176 FMSVOXHOGHKJCB-RINBACNTSA-N 387.190 -0.236 0 40 GBAB CNC(=O)Oc1cccc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc12 5493075 GWIGYHQVVABTDL-UTSKFRMZSA-N 379.365 -0.263 0 40 GBAB O=C([C@H](c1ccccc1)n1cnnn1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 61721868 GLJZQCACRXNYEL-CVEARBPZSA-N 390.469 -0.406 0 40 GBAB NS(=O)(=O)c1ccc(CNC(=O)CCc2nnc3ccccn3c2=O)cc1 96232791 CZQSHUOMFFGUIH-UHFFFAOYSA-N 387.421 -0.014 0 40 GBAB CS(=O)(=O)N1C[C@@H]2COCCN2C2(CN(C(=O)COc3ccccc3)C2)C1 604382274 MSWKHCCBBPQCSD-OAHLLOKOSA-N 395.481 -0.378 0 40 GBAB biogenic,in-vitro COC[C@@H](C)n1ccc(NC(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)n1 626523457 ZPSLIYIWJXKNHW-NEPJUHHUSA-N 375.451 -0.128 0 40 GBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(Cc1cncn1C)CC2 1772595306 LIHUVCCDPWCWFI-QGZVFWFLSA-N 376.505 -0.183 0 40 GBAB COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(C)=O 3842152 ZJXMPWRSCBTUDI-HZPDHXFCSA-N 376.413 -0.639 0 40 GBAB biogenic,in-vitro C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 7425852 ZJEVMAPFZAHTRK-NWDGAFQWSA-N 389.412 -0.344 0 40 GBAB NC(=O)c1ccccc1NC(=O)C[C@H](CN1CCN(CCO)CC1)C(=O)O 72403536 XQGAQSXTKVVXFL-CYBMUJFWSA-N 378.429 -0.575 0 40 GBAB CN(C)C(=O)CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1 35269404 ZPLXWMSZGYQLBJ-UHFFFAOYSA-N 393.488 -0.136 0 40 GBAB CCCCCCn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952465 NQFZEAAHIXHNTG-UHFFFAOYSA-N 391.476 -0.389 0 40 GBAB COCCN1C[C@]2(COCC1=O)CN(C(=O)CC1(O)CCC1)C[C@H]2N(C)C 1565547861 ORNHWCMNVUXFOT-CRAIPNDOSA-N 383.489 -0.445 0 40 GBAB COCCn1nc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1=O 49574734 GUZIKEVAFUGAHC-UHFFFAOYSA-N 380.279 -0.565 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@H]1O 575423368 POIIHRTWLGBYCO-NWDGAFQWSA-N 378.472 -0.889 0 40 GBAB Cn1cc(N2C[C@]3(COCCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)OCC2=O)cn1 1565546774 KDYJQYYXFIKBPI-YQYZPQCESA-N 376.413 -0.727 0 40 GBAB O=C(c1csnn1)N1CCOC[C@]2(C1)CN(c1cncnc1)C(=O)CO2 1614938303 YWZATZDCHKDQLR-HNNXBMFYSA-N 376.398 -0.397 0 40 GBAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 9829535 ZIUDWLRULWJWHX-UHFFFAOYSA-N 388.409 -0.071 0 40 GBAB CCCCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370459 MMBGORMRKFKKRI-UHFFFAOYSA-N 378.433 -0.482 0 40 GBAB O=C([C@@H]1[C@H]2COC[C@H]21)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1 1565549037 NWDWWMNGPGWNQZ-JBFGMIDGSA-N 375.425 -0.088 0 40 GBAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14066416 VZBBPRSWFWXKCH-GFCCVEGCSA-N 376.438 -0.132 0 40 GBAB COc1cccc(-c2nnn(CC(=O)N3CCN(S(C)(=O)=O)CC3)n2)c1 24371835 ZMVFJXRFGHRAFJ-UHFFFAOYSA-N 380.430 -0.548 0 40 GBAB O=C(NCc1cccnc1-n1cncn1)C1=CC=CN2CCS(=O)(=O)N=C12 47122071 FCONQABODSHPRM-UHFFFAOYSA-N 385.409 -0.224 0 40 GBAB C[C@@H](C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N1CCSCC1 95976336 TZRGMDNJMGOWKL-LBPRGKRZSA-N 395.485 -0.196 0 40 GBAB COC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)C1=O 100243245 JSXRWQPMFIVIQA-GFWKVUNDSA-N 384.337 -0.781 0 40 GBAB NC(=O)CC[C@H](N)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 643550338 CZPYXDPBRGTWCC-NVALYEJGSA-N 388.468 -0.190 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OCCOc1ccc(Cl)cc1C 5125386 QYUYQCDGWQAVBZ-JZAWBGDQSA-N 389.832 -0.012 0 40 GBAB Cn1c(CN2C(=O)C(=O)N(CCc3cccs3)C2=O)cc(=O)n(C)c1=O 11541254 LSIPYACOLGZBSA-UHFFFAOYSA-N 376.394 -0.321 0 40 GBAB COCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(NC(C)=O)cc1 19797309 AXHMZQFJHDAMAM-GJZGRUSLSA-N 390.483 -0.180 0 40 GBAB O=C(CN1CCN(c2ncccn2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 23642385 QQBHJULDFFDFAC-UHFFFAOYSA-N 387.444 -0.116 0 40 GBAB COC(=O)c1ccc(S(=O)(=O)NCCc2nc(N)nc(N(C)C)n2)cc1 32809787 OTVYHDJIKKFMOA-UHFFFAOYSA-N 380.430 -0.173 0 40 GBAB Cn1c(=O)c2[nH]c(N3CCN(CC(=O)Nc4ccccc4)CC3)nc2n(C)c1=O 54263454 CDOVWSUEJGJYME-UHFFFAOYSA-N 397.439 -0.279 0 40 GBAB CN1C(=O)CO[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccc(F)cc1 96181637 MKFPHPCCPWZWFH-HZPDHXFCSA-N 399.444 -0.172 0 40 GBAB O=c1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 5395607 XXHAZFAEDJTBDG-ZCTGUTNYSA-N 387.396 -0.614 0 40 GBAB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc(C)c(=O)n1N 108262527 DLGXMSZUJMUKAT-GFCCVEGCSA-N 393.425 -0.641 0 40 GBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 575425054 DMCZNOJZMLLDBA-GHMZBOCLSA-N 378.428 -0.910 0 40 GBAB CC(=O)NCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 8299050 NDAMGHYCGWTIEE-OIISXLGYSA-N 377.493 -0.698 0 40 GBAB biogenic,in-vitro O=C(N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O)C1CCCC1 1615117291 GQDVDOSPBVEZLH-FVCCEPFGSA-N 387.820 -0.602 0 40 GBAB CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cn1 13960066 GVVSTSDXJKKBLX-IAQYHMDHSA-N 394.409 -0.182 0 40 GBAB COc1ccc(CCNC(=O)C[C@@H]2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 101454590 FLEREPFSNWUKFA-ZDUSSCGKSA-N 386.408 -0.123 0 40 GBAB C[C@H]1C[C@@H](C)O[C@H]1C(=O)N1CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C1 263464063 WGISEGPDJMLAJX-FMCLSXCISA-N 378.447 -0.627 0 40 GBAB Cc1c(C(=O)NC[C@@]2(c3nccn3C)NC(=O)NC2=O)cnn1-c1ccncc1 1616034876 BYTZBEFOLVIYIQ-SFHVURJKSA-N 394.395 -0.226 0 40 GBAB Cn1nnnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 3350854 DHHDAYOOUDBOKH-UHFFFAOYSA-N 387.425 -0.324 0 40 GBAB CSCC[C@@H](NC(C)=O)C(=O)NCCn1c(O)nc2ncccc2c1=O 575609997 FSEAXMMNNZQKOL-GFCCVEGCSA-N 379.442 -0.129 0 40 GBAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1 3349577 GXBUVLRPDIOUBT-UONOGXRCSA-N 379.438 -0.157 0 40 GBAB CN1CCNC(=O)[C@@H]1CC(=O)N1CCC2(CC1)NC(=O)c1cccnc1N2C 12183789 QXOXACMFTBJJBS-AWEZNQCLSA-N 386.456 -0.600 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 22778619 YGRQZCGELGOPCQ-KRWDZBQOSA-N 379.480 -0.092 0 40 GBAB CN(C)S(=O)(=O)N1CCC(C(=O)N=c2ccn(C)[nH]2)(n2cccn2)CC1 2055708133 NIIPJNVQFITTEB-UHFFFAOYSA-N 381.462 -0.725 0 40 GBAB CN1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1 20040773 FLTDPKBBWNEPRR-OAHLLOKOSA-N 375.539 -0.742 0 40 GBAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)Cn3cnnn3)ccc21 23263180 YMEXKVAUBAVTQH-UHFFFAOYSA-N 379.398 -0.189 0 40 GBAB CCOC(=O)CNC(=O)CSc1nnc(Cc2c(C)[nH]c(=O)[nH]c2=O)o1 36708462 FDERCBRHEQNCLI-UHFFFAOYSA-N 383.386 -0.883 0 40 GBAB O=C(N1CCN([C@H]2CCS(=O)(=O)C2)CC1)C1(n2cnnn2)CCCCC1 61721164 AFPOAJMLSIHGMH-AWEZNQCLSA-N 382.490 -0.336 0 40 GBAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(CCn2ncccc2=O)CC1 77099458 XVIPPPXEDFEUAS-UHFFFAOYSA-N 380.412 -0.323 0 40 GBAB C[C@H](NC(=O)c1ccoc1)C(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 105778946 NGXOZXQHDWKTFA-UPJWGTAASA-N 387.458 -0.047 0 40 GBAB CS(=O)(=O)c1ccc(CN[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(CO)nn2)cc1 1549162983 ZDCVURJLBJSAMR-ARFHVFGLSA-N 382.442 -0.908 0 40 GBAB Cn1c(CNC(=O)CCNC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O 6670310 WZKAXWHBSWQZKI-UHFFFAOYSA-N 380.351 -0.202 0 40 GBAB CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C[C@H]1COc2ccccc2O1 12778702 KWGWQXMVRQSVDR-AWEZNQCLSA-N 383.470 -0.138 0 40 GBAB COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O 12913462 FVBOMVPMACMJQX-UHFFFAOYSA-N 377.353 -0.175 0 40 GBAB CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)COC)CC3)C1=O 96144122 JHVRLKPJYWJELA-QGZVFWFLSA-N 387.502 -0.245 0 40 GBAB O=C(NC[C@@]1(O)COCCN(C(=O)CCN2CCCCC2)C1)c1cc[nH]n1 257254348 KCRMWZBGWBLHMQ-SFHVURJKSA-N 379.461 -0.395 0 40 GBAB Cn1c(=O)c2c(ncn2C[C@H]2CO[C@@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O 16363742 UBQGVRVOEIKRMK-YPMLDQLKSA-N 383.364 -0.346 0 40 GBAB O=C([C@H]1COc2ccccc2O1)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 23642071 DORGBHJSYCQKRB-VQIMIIECSA-N 391.468 -0.336 0 40 GBAB C[C@H](O)CC[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C 105153599 GQUCOZSVXCLPKQ-PZKIOYHUSA-N 392.489 -0.623 0 40 GBAB biogenic,in-vitro CCCC(=O)NCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 207981896 SJVJORVUJOODQX-UHFFFAOYSA-N 376.461 -0.122 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O 575420198 ANOMOVVNMNAJFK-RYUDHWBXSA-N 379.456 -0.855 0 40 GBAB Cn1c(N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc(=O)n(C)c1=O 663647855 XPHOQJJNKISRSA-UHFFFAOYSA-N 387.444 -0.963 0 40 GBAB C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 16026491 KUMWGWASVPOGJW-UYUYAQSDSA-N 385.420 -0.033 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16034083 ZDWZIKLQEKLNDS-IBWPGLOJSA-N 386.408 -0.681 0 40 GBAB CC1=NN(CCN2CCN(C)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 20713661 SAKHRRDJNYJSEQ-ZDUSSCGKSA-N 388.476 -0.562 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCC(=O)O)[C@H](O)[C@H]1O 257249816 JJWVESPKGGNDPQ-RPVFDAQASA-N 392.416 -0.336 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 575422826 CJTYPSLHBBCMFY-RYUDHWBXSA-N 377.440 -0.463 0 40 GBAB Cc1nccnc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cccn1)CO2 2332243033 CVJMKAVEEAAIAD-ZDUSSCGKSA-N 377.426 -0.310 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 4337240 ATPCTSGUYMWDDC-HNNXBMFYSA-N 392.412 -0.992 0 40 GBAB COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)NC(C)C 5398475 VNRPNYZATDOAEE-OLZOCXBDSA-N 385.465 -0.114 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2c(-c3ccc(F)cc3)n(C(CO)(CO)CO)cc2n(C)c1=O 12408448 SWOULOQEPXDWPK-UHFFFAOYSA-N 377.372 -0.483 0 40 GBAB O=S(=O)(NC1CCCC1)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 96005039 SYUKXSVXCJNKIF-CQSZACIVSA-N 381.520 -0.110 0 40 GBAB Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]12 575405504 SWNKMSTXLNLPSP-JGGQBBKZSA-N 391.453 -0.119 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N([C@H]1CS(=O)(=O)C[C@H]1O)N(C)C 575422612 NOPULVMZMIORQY-NWDGAFQWSA-N 378.472 -0.371 0 40 GBAB COc1ccc(S(=O)(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)c(OC)c1 575426759 ZIUGSUNXXVQGHK-NSHDSACASA-N 379.456 -0.126 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)c1 7990798 NMIYZJJBLKHCBH-UHFFFAOYSA-N 393.469 -0.393 0 40 GBAB CN(Cc1cc(=O)n(C)c(=O)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12688366 ZCQRGOBFWJGSQQ-UHFFFAOYSA-N 398.423 -0.799 0 40 GBAB C[C@@]1(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)CCS(=O)(=O)C1 22741160 AJUVWVKUJOYZMD-OAHLLOKOSA-N 385.467 -0.191 0 40 GBAB CCOC(=O)NC(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 3445209 QOKJNLQCINJXDU-VIFPVBQESA-N 383.382 -0.071 0 40 GBAB Cn1cc(CN2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)cn1 96251016 ZYYNULDPAXCTNN-BZUAXINKSA-N 382.486 -0.486 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)COc2cccnc2)CCO1 548681564 QEMGCKQHGWDLIW-ZDUSSCGKSA-N 387.414 -0.966 0 40 GBAB CC(=O)N[C@H]1C[C@H]2CN(Cc3cnn(C)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242048 ZFQPVJKOGXYPGM-ULQDDVLXSA-N 388.472 -0.764 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)c(=O)n(C)c1=O 2644394 CTWWQJSQUOHQFP-LBPRGKRZSA-N 375.337 -0.768 0 40 GBAB Cn1cc(S(=O)(=O)NCc2ccccc2Cn2cccn2)c(=O)n(C)c1=O 10959350 IPDBNOPVEONMGJ-UHFFFAOYSA-N 389.437 -0.193 0 40 GBAB CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 100778243 CMQGJWCUDPASHH-PEBLQZBPSA-N 389.518 -0.060 0 40 GBAB CC(=O)N[C@@H]1C[C@@H](O)CN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O 257204108 ATBUXLXCOBTKHT-VAMGGRTRSA-N 377.485 -0.049 0 40 GBAB CCS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(Cl)ncnc21 5665554 AKLBBCPGMOLSRP-OXBUZNFYSA-N 378.838 -0.833 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1/C=C\C(=O)N[C@@H](CO)C[S@@](=O)Cc1ccccc1 17047168 YLMGINPOMBXUKT-VGFZDOIESA-N 391.449 -0.189 0 40 GBAB O=C(Cc1ccccc1)NCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1 29089000 RGDLRIYACZGCFF-UHFFFAOYSA-N 388.468 -0.652 0 40 GBAB C[C@@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238768093 QFTPTUOKFIIFJH-UAGWJTNKSA-N 388.457 -0.496 0 40 GBAB biogenic,in-vitro CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1C 575426208 OOHWLUQERVXYIM-VXGBXAGGSA-N 377.440 -0.138 0 40 GBAB COCCN1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)CC1 1565550719 DTGMDPWKTHDNNH-FIDHJVLJSA-N 377.485 -0.094 0 40 GBAB COc1ncccc1CNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 23101769 PDZKAPIMKQOWMX-LBPRGKRZSA-N 380.426 -0.128 0 40 GBAB CN(C)S(=O)(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCC3)C2=O)CC1 79477234 WNEPUENRRDOIPO-UHFFFAOYSA-N 386.474 -0.744 0 40 GBAB O=S1(=O)C[C@@H](N(CCO)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)C1 575423876 SFZJVPAQNWNCMB-CVEARBPZSA-N 385.463 -0.019 0 40 GBAB CN1CCO[C@H](CNC(=O)c2nc3c(o2)CCN(C(=O)[C@@H]2CCCO2)C3)C1 585111458 AXYUTOQLAWWATL-DOMZBBRYSA-N 378.429 -0.201 0 40 GBAB Cc1cc(CN2CCO[C@]3(CO[C@@H](C(=O)N4CCC[C@H](C(N)=O)C4)C3)C2)n[nH]1 2056225345 MGUCTGCHNPZSGG-GMBSWORKSA-N 391.472 -0.198 0 40 GBAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O 12794750 MUBLPXUAEAHSLK-BLLLJJGKSA-N 386.474 -0.409 0 40 GBAB COCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 13513710 IYSHBVCKGXVCCO-ZDUSSCGKSA-N 394.457 -0.174 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3O2)CCO1 262979983 TZMOTCLNQMPZPK-DZGCQCFKSA-N 398.437 -0.436 0 40 GBAB COc1ccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)c(OC)c1 575425739 IAGGNJFEAGZAFE-NSHDSACASA-N 378.472 -0.160 0 40 GBAB Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2617601 XUQDIRKHZGMTBY-UHFFFAOYSA-N 382.471 -0.165 0 40 GBAB CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 20555903 ZYJMCDDHTVSKQQ-MRXNPFEDSA-N 391.447 -0.271 0 40 GBAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cc1 32759553 PFXFPLBZRAWHIG-UHFFFAOYSA-N 396.512 -0.254 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCCn2nc(-n3ccnc3)ccc2=O)CC1 77196984 DSGDEJAAIJQPJW-UHFFFAOYSA-N 394.457 -0.783 0 40 GBAB CS(=O)(=O)N1CCc2c(O)nc([C@H]3CCN(C(=O)[C@H]4CCCO4)C3)nc2C1 247539670 RSYNZFGXNRVTJE-SMDDNHRTSA-N 396.469 -0.005 0 40 GBAB O=C(NCCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 3016131 YROBDMWGCGYBLZ-AWEZNQCLSA-N 385.442 -0.962 0 40 GBAB Nc1nc(SCc2ccccn2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4705719 HXUKVSGGBZUOKA-XDYICZGBSA-N 390.425 -0.293 0 40 GBAB O=C([C@@H]1CCNCC1(F)F)N1CCN(S(=O)(=O)Cc2ccon2)CC1 564834668 VSNISBKPUYEFDQ-LBPRGKRZSA-N 378.401 -0.107 0 40 GBAB CN(C)S(=O)(=O)[C@@H]1CN(C(=O)NCc2nnn(C)n2)C[C@H]1C(F)(F)F 567636933 BNUXVUYRFSIDRO-HTQZYQBOSA-N 385.372 -0.826 0 40 GBAB COc1ccc(N2CCn3c2nc2c3c(=O)n(C[C@@H](O)CO)c(=O)n2C)cc1 1270849 HAXLVFMKRPOBCI-GFCCVEGCSA-N 387.396 -0.590 0 40 GBAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C1=O 36080467 UOHKTFVNLNAIGQ-LBPRGKRZSA-N 387.483 -0.065 0 40 GBAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 96224261 CJPQMPGPWYVDJM-OCCSQVGLSA-N 395.437 -0.191 0 40 GBAB CC(=O)N[C@@H]1[C@H](OC2=C[C@@H]3OC(=O)CC(C)=C3C=C2)O[C@H](CO)[C@H](O)[C@@H]1O 245377523 MENWXWKPIZQEAC-AKKRCFLFSA-N 381.381 -0.968 0 40 GBAB Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H](N3CCNCC3=O)C2)cc1 578509111 RLHFAHULHRSFKZ-HNNXBMFYSA-N 394.497 -0.304 0 40 GBAB CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)[C@H]1CCS(=O)(=O)C1 12926029 IKFPMVZDRVXBAQ-LBPRGKRZSA-N 395.441 -0.066 0 40 GBAB CCC(CC)C(=O)N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O 1615121263 UHQJZPVPMQPKGB-FVCCEPFGSA-N 389.836 -0.356 0 40 GBAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C1 5082986 HWJSOOLREYOGKY-XQQFMLRXSA-N 379.461 -0.735 0 40 GBAB Cn1cc(CCCNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cn1 58228027 PPYOZYDFGSBLTR-CYBMUJFWSA-N 381.458 -0.366 0 40 GBAB O=c1nc(NCCc2c[nH]c3ccccc23)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5496493 NMRIMMKZSBFTKW-XOYOTBSWSA-N 386.408 -0.009 0 40 GBAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1C 6109863 URIROAQMAVLOFD-AWEZNQCLSA-N 382.438 -0.120 0 40 GBAB aggregator C[C@H](C(=O)NC(=O)NC1CCCC1)N1CCN(CC(=O)N2CCOCC2)CC1 22912317 GSQIFECDBYITFL-OAHLLOKOSA-N 395.504 -0.380 0 40 GBAB COc1nn(C)cc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1 225597279 ORVTUBCZPZVRHG-UHFFFAOYSA-N 382.446 -0.301 0 40 GBAB O=C(O)CC[C@H](NC(=O)CCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O 225956945 NQGYHEWXNDNDOA-DTORHVGOSA-N 390.345 -0.975 0 40 GBAB Cc1cc(C(=O)N2CCOC[C@](O)(CNC(=O)c3cscn3)C2)nc(N)n1 257204783 AWGXRAFWIAXCPE-INIZCTEOSA-N 392.441 -0.543 0 40 GBAB CS(=O)(=O)NCc1cc(=O)n2c(n1)CN(C(=O)CCc1ccc[nH]1)CC2 1565555379 GLTAJLQQWQMNBG-UHFFFAOYSA-N 379.442 -0.404 0 40 GBAB COc1ccc(OC[C@H](O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 891787 JFAWILMGQGWSTQ-SNVBAGLBSA-N 375.385 -0.536 0 40 GBAB COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C2(C)[C@@H](C(=O)OC)C(=O)[C@H](C(=O)OC)C12C 18208291 HRMSHTCEPBXNME-SSCVRLTQSA-N 398.364 -0.679 0 40 GBAB COC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)C1=O 2106102 JSXRWQPMFIVIQA-WAYHNIQISA-N 384.337 -0.781 0 40 GBAB biogenic O=C(NCCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219784 LPEWNAKTLSNICV-UHFFFAOYSA-N 396.400 -0.123 0 40 GBAB Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@@H]4C3)nn12 1888903907 SUVGLQVQHMNTRW-STQMWFEESA-N 388.457 -0.077 0 40 GBAB O=C(c1ccccn1)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242950 JPOIZKZLYMICIS-AWEZNQCLSA-N 381.454 -0.578 0 40 GBAB COc1ccc(-c2nnc(Cn3c(=O)n(C)c(=O)n(C)c3=O)o2)cc1OC 15085294 QWGQOXFHGFNYLC-UHFFFAOYSA-N 375.341 -0.639 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)C2CCN(C(=O)C3CC3)CC2)c(=O)n(C)c1=O 24721342 ZPGACJPONLSECA-UHFFFAOYSA-N 392.412 -0.959 0 40 GBAB Cn1ccc(CC(=O)N2CCN3CCn4c(C(=O)NC5CCC5)nnc4[C@@H]3C2)n1 585109922 OAGFSBJHUONCOZ-HNNXBMFYSA-N 398.471 -0.265 0 40 GBAB COc1ccc(N2CCn3c2nn(CC(=O)N2CCOCC2)c(=O)c3=O)cc1 8849101 WKARAUWNAWMWMM-UHFFFAOYSA-N 387.396 -0.576 0 40 GBAB CCN1CCN(CC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)C(=O)C1=O 40107448 VHWUVYIJSCERQX-QGZVFWFLSA-N 388.468 -0.306 0 40 GBAB Cc1cc(O)cc(=O)n1CC(=O)N1CCC[C@](O)(CN2CCOCC2)CC1 257212122 CCANPQZPKMPBSG-LJQANCHMSA-N 379.457 -0.062 0 40 GBAB O=C([C@@H](c1ccccc1)n1cnnn1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 71332998 GLJZQCACRXNYEL-JKSUJKDBSA-N 390.469 -0.406 0 40 GBAB O=C(Nc1c[nH]c(=O)[nH]c1=O)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96124018 ATRXKIYYVPJKDT-JTQLQIEISA-N 383.372 -0.711 0 40 GBAB C[C@@]1(O)CCN(C(=O)[C@H](N)CCCCN)C[C@H]1n1cnc2c(N)ncnc21 257211655 BZTCSYKVEZGNHN-PSTGCABASA-N 376.465 -0.611 0 40 GBAB CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426470 UCZZMMDQEFHKEQ-VHSXEESVSA-N 383.831 -0.183 0 40 GBAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N[C@@H]1CCS(=O)(=O)C1 6552673 WCRVOGBNWBLJQR-CYBMUJFWSA-N 397.453 -0.029 0 40 GBAB CCCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1=O 21238857 CITCMSIXINIDOV-UHFFFAOYSA-N 391.384 -0.937 0 40 GBAB CC(C)(C)c1noc(CCC(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)Cn2cnnn2)n1 1615612398 YAWCFWLOSCZAMA-JRPNMDOOSA-N 388.432 -0.298 0 40 GBAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)OC)[C@@H]2C(=O)NCCN32)cc1 101472697 FRPDLBDJRCTWPR-TUVASFSCSA-N 387.392 -0.454 0 40 GBAB Cc1c([C@@H]2CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)C2)n2c(nc1=O)CCC2 19554819 NNUKBPRCPDRHRV-CYBMUJFWSA-N 385.424 -0.246 0 40 GBAB O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 643431486 MICCQRGUSRNWFK-ZWNOBZJWSA-N 384.385 -0.111 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1 4337415 YQGUKWWCDHQCFR-HNNXBMFYSA-N 398.485 -0.864 0 40 GBAB O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)NC[C@@H]1CCCO1 8848954 AWVVPKFICBLFSD-AWEZNQCLSA-N 389.387 -0.009 0 40 GBAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)NCCN1CCOCC1 19821108 QHDCKXFDMBWWNQ-UHFFFAOYSA-N 397.453 -0.041 0 40 GBAB CS(=O)(=O)N[C@@H]1CN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O 257266679 MEAMCHSROVTNEY-IAGOWNOFSA-N 397.497 -0.218 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc(N3CCCC3)nn2)NC(=O)NC1=O 1616035105 LJMXGNMIZBJYKA-KRWDZBQOSA-N 384.400 -0.725 0 40 GBAB Cn1ccnc1[C@@]1(CNC(=O)c2ccc(N3CCCC3)nn2)NC(=O)NC1=O 1616035108 LJMXGNMIZBJYKA-QGZVFWFLSA-N 384.400 -0.725 0 40 GBAB CC(=O)[C@@H](C)n1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C 5898870 RDZPHOKYQQARSU-SNVBAGLBSA-N 390.444 -0.719 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCCn2nnn(-c3ccccc3)c2=O)CC1 19572330 CDIOESMNJHBSKY-UHFFFAOYSA-N 394.457 -0.783 0 40 GBAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)c1=O 22281636 DQRHXTVKXWSRPN-UHFFFAOYSA-N 399.407 -0.616 0 40 GBAB COc1cc(C(C)=O)ccc1OCC(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1 32928030 LZVZIUPJDLUKFT-CYBMUJFWSA-N 398.437 -0.304 0 40 GBAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1 48331518 NPWWXRYEISYBGO-CYBMUJFWSA-N 393.469 -0.031 0 40 GBAB O=C(NC[C@]1(O)COCCN(C(=O)c2n[nH]c3ccccc23)C1)c1cnccn1 257239197 HOIFFFLCNJREPO-LJQANCHMSA-N 396.407 -0.014 0 40 GBAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)N1CCN(C=O)CC1 12200578 LLGIZYMXFZJYBI-UHFFFAOYSA-N 381.410 -0.189 0 40 GBAB Cc1cc(C)n2nc(C(=O)NCCn3nc(-n4cncn4)ccc3=O)nc2n1 96097960 OXSRNZUKYGQMIT-UHFFFAOYSA-N 380.372 -0.691 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)c2ccc(CN)cc2)[C@@H](O)[C@H]1O 257216630 CVLPMLKZRIIECU-CLWVCHIJSA-N 397.439 -0.208 0 40 GBAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CN(CCO)CCO)[C@@H](O)C1 585286920 XPHHKAGDFKLKOT-WMZOPIPTSA-N 386.876 -0.507 0 40 GBAB COC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)C(=O)OC 1597546690 IHGFIAFFDAEUAO-QWHCGFSZSA-N 383.376 -0.967 0 40 GBAB COc1ccccc1CC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 24699016 FZMLQRWWAOMZHY-UHFFFAOYSA-N 396.513 -0.126 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8616445 GCVZNVTXNUTBFB-YGSHXTJESA-N 393.356 -0.268 0 40 GBAB CC(=O)O[C@@H]1CO[C@@H](n2cnc3c(O)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8649539 OSLVTKNFFKDJGF-XNIJJKJLSA-N 394.340 -0.144 0 40 GBAB COc1cc(NC(=O)Cn2c(=O)c(N(C)C)c(N)n(C)c2=O)cc(OC)c1 32682492 FNYQXGINEGSAQW-UHFFFAOYSA-N 377.401 -0.149 0 40 GBAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCN(C)CC1 36080463 SFUZTAQEPVLQJD-UHFFFAOYSA-N 387.483 -0.002 0 40 GBAB Cc1c(C)[n+]([O-])c([C@@H](c2cccc(O)c2)C2C(=O)NC(=O)NC2=O)n1CCO 524734434 DSZFFDBCWFQGID-ZDUSSCGKSA-N 388.380 -0.450 0 40 GBAB Cc1nc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)nn1-c1ccccc1 257244721 IMNASGCNNRXZJO-JFIYKMOQSA-N 398.467 -0.029 0 40 GBAB CCc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1 575420380 GZKIEFVXCYDFFP-KBPBESRZSA-N 377.484 -0.220 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O 575426562 VTMIDFFTANLOJJ-NEPJUHHUSA-N 382.891 -0.326 0 40 GBAB CC(C)(O)[C@@H]1C[C@]2(O)[C@H](O1)C(CO)=C(/C=C/C=C/CCC(=O)O)[C@@H](O)[C@H]2O 1772591184 KQPJYNSLTHERMP-KHVNGJCXSA-N 384.425 -0.353 0 40 GBAB COCCCn1c(C)c(C)n2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12 4314332 LMUQVXACINPGLG-UHFFFAOYSA-N 377.401 -0.024 0 40 GBAB Cn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 36693384 HFBYSPHVBYYPRJ-UHFFFAOYSA-N 382.424 -0.274 0 40 GBAB Cc1cn([C@@H]2CN(C(=O)c3ccc(OCC(=O)O)cc3)C[C@H]2O)c(O)nc1=O 257232998 GNGNMZSGJXZZPH-ZIAGYGMSSA-N 389.364 -0.221 0 40 GBAB O=C1N[C@@H]2CN[C@@H](C2)C(=O)NC[C@H]2O[C@H](CCOc3ccccc31)CC[C@@H]2O 514287694 ZFPUVJXFCRKRCY-WSLKZVHASA-N 389.452 -0.046 0 40 GBAB O=S1(=O)CCc2ccc(S(=O)(=O)NCCN3CCCS3(=O)=O)cc21 531655031 XRDKSSVITGYIHN-UHFFFAOYSA-N 394.496 -0.670 0 40 GBAB CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2O[C@H]2CN(C3COC3)C[C@H]21 1534613240 QPVCOUWOVRPQNO-LZWOXQAQSA-N 383.470 -0.898 0 40 GBAB CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4261918 OVPIZHVSWNOZMN-GVRJEKJASA-N 389.357 -0.794 0 40 GBAB CN1C(=O)[C@H]2C[C@H](O)[C@H](S[C@@H]3C[C@H]4C(=O)N(C)C(=O)[C@@H]4C[C@@H]3O)C[C@@H]2C1=O 5496437 FQJGFPYUAJPKBJ-QILJZSLXSA-N 396.465 -0.772 0 40 GBAB C[C@@H]1CN(CCCS(=O)(=O)N(C)C)CCN1CCCS(=O)(=O)N(C)C 58355951 UITIGBIZKOEAJL-OAHLLOKOSA-N 398.595 -0.445 0 40 GBAB COc1cccc(CN2C[C@@]3(F)CN(C(=O)Cn4cnnn4)C[C@@]3(F)C2=O)c1 306125636 CWOMOMNSGGOXPL-IAGOWNOFSA-N 392.366 -0.017 0 40 GBAB CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426471 UCZZMMDQEFHKEQ-ZJUUUORDSA-N 383.831 -0.183 0 40 GBAB CN1CCN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)C[C@@]12CCOC2 1615588234 AKFUFOVGMPRQOG-GOSISDBHSA-N 394.497 -0.137 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 30835851 SKJOMNNMZRQLLM-YGSHXTJESA-N 394.340 -0.557 0 40 GBAB CCCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)N(C)C 40158276 PTWHTFJZVNXGTR-UHFFFAOYSA-N 384.502 -0.207 0 40 GBAB Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)CC[C@@H](NC(=O)CCCC(=O)O)[C@H]1O 257333122 YAGGENHMUBQXIA-HZZFPTLFSA-N 378.389 -0.795 0 40 GBAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N(C)CC1=O 643568906 OFPYTKBUCWKZDN-ZDUSSCGKSA-N 377.397 -0.041 0 40 GBAB Cc1cc(C(=O)N2CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)ccn1 643913299 PXVPWRFKNULPJJ-BRSBDYLESA-N 382.457 -0.134 0 40 GBAB COC(CNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc(Cl)cc1)OC 4337145 ZQQSBASMDWAFGY-ZDUSSCGKSA-N 399.831 -0.010 0 40 GBAB COC(=O)c1ccc(COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 6371122 OJFQJBKQGOOWNF-UHFFFAOYSA-N 386.364 -0.036 0 40 GBAB CC[C@@H]1CN(C(=O)C2CCOCC2)[C@H](CO)[C@@H]1CN1CCS(=O)(=O)CC1 1772595125 ZUCANWNNOSRMSZ-DJIMGWMZSA-N 388.530 -0.011 0 40 GBAB CC(=O)N[C@H]1[C@H](Oc2ccc(Br)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 4043472 GXARGJWDSNIGDI-DHGKCCLASA-N 376.203 -0.228 0 40 GBAB biogenic O=C(c1n[nH]c(=O)c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14066419 VZBBPRSWFWXKCH-LBPRGKRZSA-N 376.438 -0.132 0 40 GBAB CN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 46739140 WOGMEWSLJXQLCT-SNVBAGLBSA-N 379.394 -0.275 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CCN1 257206460 BDNNKMKWQVHLHP-OAHLLOKOSA-N 380.470 -0.223 0 40 GBAB CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 8923792 HIEYJKISWGICKH-UHFFFAOYSA-N 378.410 -0.157 0 40 GBAB C[C@H](O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 10219656 PNDNJRADRWPAPD-JTQLQIEISA-N 378.410 -0.264 0 40 GBAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12900282 RCHPIGMCXFURQX-UHFFFAOYSA-N 396.400 -0.791 0 40 GBAB COC(=O)C1CCN(C(=O)COC(=O)c2csc(S(N)(=O)=O)c2)CC1 18387678 DXUPARJKTWMMEG-UHFFFAOYSA-N 390.439 -0.036 0 40 GBAB CCOC(=O)Cn1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 20235317 LZBHZRCIZJRQGZ-RYUDHWBXSA-N 393.444 -0.394 0 40 GBAB COCC(=O)N[C@H]1CCCC[C@]12CN(c1ccc3nn(C)c(=O)n3n1)CCO2 306137757 RFDLDPVFSZNZJN-UGSOOPFHSA-N 390.444 -0.291 0 40 GBAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)NC1CC1 8943820 WFPFTZOAFANXGW-UHFFFAOYSA-N 381.414 -0.841 0 40 GBAB Cn1c(CNC(=O)CCNS(=O)(=O)c2cccs2)cc(=O)n(C)c1=O 13607379 MDGYPNDMCITARU-UHFFFAOYSA-N 386.455 -0.870 0 40 GBAB CN(C)C(=O)CN1CCC2(CCc3nnc(C(=O)N4CCOCC4)n32)CC1 306143893 YPZFKZBLTWQPGA-UHFFFAOYSA-N 376.461 -0.424 0 40 GBAB C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O 643560544 VJCYKVVGKHGIGL-GMXABZIVSA-N 393.396 -0.976 0 40 GBAB CN(CC(=O)N(C)C)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 39990620 BLYVUUAWMBUWCJ-UHFFFAOYSA-N 396.513 -0.319 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1C 575420844 FQSUQYHSQARDQF-KGLIPLIRSA-N 377.484 -0.166 0 40 GBAB Nc1nc(N2CCCCC2)c2nc(Cl)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 5015053 OKNDLDOMGCHNRV-OJPPFWEXSA-N 384.824 -0.336 0 40 GBAB COCCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228200 RCCPZCOJCOEDGW-UHFFFAOYSA-N 399.469 -0.871 0 40 GBAB COCC(=O)NC[C@]1(O)COCCN(C(=O)c2ccc3nc(C)[nH]c3c2)C1 257222787 DURUNIIYXNENLH-GOSISDBHSA-N 376.413 -0.163 0 40 GBAB C[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@@H](C)[C@H]12 390823133 TZWKSYAJPCSFML-BQHMLIOBSA-N 390.487 -0.964 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccc3n[nH]cc3c2)CCO1 548681485 LPEISLUULOOCHB-CYBMUJFWSA-N 396.425 -0.250 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@@H]1O 575423370 POIIHRTWLGBYCO-RYUDHWBXSA-N 378.472 -0.889 0 40 GBAB O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)NC[C@H]1CCCO1 8848956 AWVVPKFICBLFSD-CQSZACIVSA-N 389.387 -0.009 0 40 GBAB Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 4138807 KKGFXHNTMANVPE-JTQLQIEISA-N 379.442 -0.277 0 40 GBAB O=C(NCc1ccc(-n2cncn2)nc1)C1=CC=CN2CCS(=O)(=O)N=C12 62580161 KCQYTFQYDNMQSC-UHFFFAOYSA-N 385.409 -0.224 0 40 GBAB CO[C@H](CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccsc1 96097420 HAEZFGDHMUPACW-LLVKDONJSA-N 377.426 -0.001 0 40 GBAB O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O)NC1CCC1 225514622 IBMUBOFUPQHIKD-SZVRAQGESA-N 383.445 -0.627 0 40 GBAB biogenic,in-vitro COCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(OCC(N)=O)cc2)C1=O 6940795 VFLOKYXSMCXYDY-SFHVURJKSA-N 392.412 -0.530 0 40 GBAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CSc3nnnn3C)C2=O)cc1 12785350 KQIXPAAHZCQGOR-OAHLLOKOSA-N 391.413 -0.191 0 40 GBAB O=C1NC(=S)NC(=O)C1[C@H](c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O 13739586 YXLYHBZVCNHUAC-LURJTMIESA-N 377.407 -0.188 0 40 GBAB CC(C)N(C)CC(=O)N1CCOC[C@]2(C1)CN(c1cncnc1)C(=O)CO2 1614935160 VOMQJNATENDPRC-SFHVURJKSA-N 377.445 -0.222 0 40 GBAB Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1 3840157 IVAZFGMFTADJQB-IIAWOOMASA-N 376.413 -0.471 0 40 GBAB biogenic,in-vitro CN(C)S(=O)(=O)N1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 28895643 NKUXLENITZCOSL-HNNXBMFYSA-N 380.470 -0.262 0 40 GBAB CCN1CC[C@]2(CN(C(C)=O)CC23CCN(S(=O)(=O)N(C)C)CC3)C1=O 96091200 OJIWFIHXOJOATJ-KRWDZBQOSA-N 386.518 -0.024 0 40 GBAB Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(C3CC3)nc2n(C)c1=O 4139060 ZFTOQPMHLIJRLB-UHFFFAOYSA-N 391.453 -0.145 0 40 GBAB CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@@H]3[C@H](C)[C@@H](O)C(=O)[C@@H]2[C@@]13CO 4896342 NICGZSVOGGAMTD-DHNWKXCBSA-N 380.437 -0.199 0 40 GBAB CCN(C(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1 12506620 WXQRFUVAFHHCLR-MNOVXSKESA-N 397.457 -0.970 0 40 GBAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1ccc(=O)[nH]c1=O 13017254 LIVZNNTUWZOLQV-UHFFFAOYSA-N 385.380 -0.552 0 40 GBAB CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)C1 20032051 ZLBSKILHBBDPOI-LBPRGKRZSA-N 375.472 -0.378 0 40 GBAB O=C(O)[C@H]1O[C@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@@H](O)[C@H](O)[C@H]1O 216191611 GAWFFHQPERAPGH-LFRCEIEQSA-N 389.316 -0.436 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccnn2C)[C@@H](O)[C@@H]1O 257218591 DDSAHKYBFYBOAX-DMTCVQMQSA-N 386.416 -0.543 0 40 GBAB COCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21 27915044 NUSDFCVKPKCQBF-UHFFFAOYSA-N 399.425 -0.622 0 40 GBAB COC[C@H](C)n1ccc(NC(=O)N2CCOC[C@H]2CNS(C)(=O)=O)n1 626523458 ZPSLIYIWJXKNHW-NWDGAFQWSA-N 375.451 -0.128 0 40 GBAB O=c1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2c1CCCC2 2108155 SJHMOBODHQGXRF-LVEJAMMSSA-N 378.377 -0.150 0 40 GBAB NC(=O)[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 6553652 NDRQSDWKCAMYOC-HNNXBMFYSA-N 394.497 -0.283 0 40 GBAB CCNC(=O)CN1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1 12984765 IFUPRTFJUJWBGK-UHFFFAOYSA-N 375.472 -0.023 0 40 GBAB O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)N1 13095636 VTSJYPLLLDNZAZ-ZDUSSCGKSA-N 380.426 -0.492 0 40 GBAB CCN1CC[C@@]2(CN(C(C)=O)CC23CCN(S(=O)(=O)N(C)C)CC3)C1=O 96091201 OJIWFIHXOJOATJ-QGZVFWFLSA-N 386.518 -0.024 0 40 GBAB Cn1cccc1-c1noc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 225765550 CQCFFTRQVSVPEC-UHFFFAOYSA-N 398.383 -0.861 0 40 GBAB CN(C)S(=O)(=O)N1CCOC[C@@]2(CC[C@H](CNC(=O)c3ccnnc3)O2)C1 2055794362 QFXLBTIVPBAGFA-GDBMZVCRSA-N 399.473 -0.737 0 40 GBAB O=c1nc(NCCc2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 5395608 XXHAZFAEDJTBDG-SYEQVDHESA-N 387.396 -0.614 0 40 GBAB CN1C(=O)C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 9222694 DQHSCXMXQCCRTB-UHFFFAOYSA-N 395.393 -0.689 0 40 GBAB O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1)N1CCOCC1 225514025 XFJNESSFWPHMOF-ZLJHSHKTSA-N 395.431 -0.155 0 40 GBAB biogenic,in-vitro C[C@H]1CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500868 QFTPTUOKFIIFJH-MNFRVPAGSA-N 388.457 -0.496 0 40 GBAB endogenous,in-man CN1CCN(C[C@H]2CN(C(=O)Cc3ccc(-n4cnnn4)cc3)CCO2)CC1 599046923 YVMITQBBLJNHPJ-SFHVURJKSA-N 385.472 -0.320 0 40 GBAB Cc1ccc(SCc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1 5663054 BKVLYCMVGJHIAQ-KNCOVGOOSA-N 380.422 -0.251 0 40 GBAB O=C(c1cnc2n(c1=O)CCS2)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14235062 DZMDFWIFBGWLHG-NSHDSACASA-N 384.483 -0.706 0 40 GBAB COC(=O)CCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 36352707 KHYXZTOJBJDSPG-ZDUSSCGKSA-N 383.426 -0.755 0 40 GBAB O=C([C@H](c1ccccc1)n1cnnn1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 61721869 GLJZQCACRXNYEL-HOTGVXAUSA-N 390.469 -0.406 0 40 GBAB O=C1[C@H](N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)CCN1c1ccccc1 89845602 ROTZGSGMWQAIAB-ZACQAIPSSA-N 379.482 -0.433 0 40 GBAB Cn1nc2c(cc1=O)CN(S(=O)(=O)c1ccc3c(c1)NC(=O)CO3)CC2 530906259 VGDYTSSDULKIMN-UHFFFAOYSA-N 376.394 -0.142 0 40 GBAB Cn1ccc(CC(=O)N2CCN3CCn4c(C(=O)NC5CCC5)nnc4[C@H]3C2)n1 585109923 OAGFSBJHUONCOZ-OAHLLOKOSA-N 398.471 -0.265 0 40 GBAB Cc1ccc(N=c2ccc(=NCCNC(=O)CN3C(=O)CCC3=O)[nH][nH]2)nc1 585459252 NXIKYZVAYXMIJK-UHFFFAOYSA-N 383.412 -0.555 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2nccs2)C1 2498898 NISNGOWXHMKIRB-SECBINFHSA-N 399.454 -0.132 0 40 GBAB CCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 12506622 WXQRFUVAFHHCLR-WDEREUQCSA-N 397.457 -0.970 0 40 GBAB O=C(C1CN(c2cc(-n3cncn3)ncn2)C1)N1CCN(c2ncccn2)CC1 575607270 BDIISALBZJYWAT-UHFFFAOYSA-N 392.427 -0.368 0 40 GBAB Cc1nnc(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)s1 16363409 YOISOBVUIAKYNM-UHFFFAOYSA-N 398.558 -0.145 0 40 GBAB Cc1n[nH]c(C)c1CCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cc[nH]n2)C1 257273816 NIISTBMCSBPDDQ-GOSISDBHSA-N 390.444 -0.298 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCO)c1 4357603 FAHYLGCMZIMDEH-OAHLLOKOSA-N 399.469 -0.735 0 40 GBAB CS(=O)(=O)NC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1 8988446 FJQBHYIHQVLMRR-UHFFFAOYSA-N 389.499 -0.105 0 40 GBAB CCCCCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12648353 FYMZMAJQZWMCEU-UHFFFAOYSA-N 378.433 -0.591 0 40 GBAB COC(=O)[C@H](CCSC)NC(=S)N1CCN(CC(=O)N(C)C)CC1 13718615 SSWDJJPQMAMWCZ-LBPRGKRZSA-N 376.548 -0.139 0 40 GBAB COCCN1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 585291638 SUCIYIHOUHCZDJ-MSOLQXFVSA-N 399.513 -0.953 0 40 GBAB COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5496695 VJGVJEOHYVOGQA-UTSKFRMZSA-N 396.372 -0.160 0 40 GBAB Cc1ccc(=O)n(CCNC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)n1 575608075 DKLIJAGVFMVQNT-UHFFFAOYSA-N 380.412 -0.220 0 40 GBAB O=C(O)COCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCO 725395938 GZUWKUDRRRXAMI-AWEZNQCLSA-N 385.369 -0.927 0 40 GBAB Cn1cnc([C@@H]2CN(S(=O)(=O)C3COC3)C[C@H]2C(=O)N2CCOCC2)c1 1614995731 GLYYHMSCLAJSAQ-ZIAGYGMSSA-N 384.458 -0.977 0 40 GBAB Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1 3840047 FGKZRDGTHMIOGG-JUDXGUMMSA-N 376.413 -0.473 0 40 GBAB biogenic,in-vitro CN(C)Cc1cn(C[C@H]2C[C@@H](NC(=O)COc3ccccc3)[C@H](O)[C@@H]2O)nn1 225509785 WACUEEVUQSQUCV-AZFSHXRASA-N 389.456 -0.355 0 40 GBAB biogenic,in-vitro CCOC(=O)/C=c1/s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1CC(N)=O 6488169 MMIKYZIKBCTDSE-JTHWEQIXSA-N 390.417 -0.661 0 40 GBAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1 8900858 GIXOCMXKHCCIMI-SNVBAGLBSA-N 386.430 -0.746 0 40 GBAB CNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 14085553 SBEMKGWWUYLUKN-ZDUSSCGKSA-N 375.495 -0.431 0 40 GBAB CCNS(=O)(=O)c1cccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)c1 25022588 UUTROKXEUQBURQ-ZDUSSCGKSA-N 383.426 -0.512 0 40 GBAB Cn1c(=O)c2ccc(C(=O)N[C@]3(CO)COc4ccccc4C3)nc2n(C)c1=O 529824337 ZKWGVMHOBPSMQE-HXUWFJFHSA-N 396.403 -0.272 0 40 GBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1ncccn1)CC2 1772595349 OTEXDGJPRHIUKK-OAHLLOKOSA-N 388.472 -0.487 0 40 GBAB O=c1[nH]nc(SCc2ccc(CSc3n[nH]c(=O)[nH]c3=O)cc2)c(=O)[nH]1 1748574 AHQUMZZSCTYNKE-UHFFFAOYSA-N 392.422 -0.186 0 40 GBAB CC(C)NC(=O)CNC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 36365064 WGVLVJUSTXTFKQ-UHFFFAOYSA-N 382.442 -0.194 0 40 GBAB COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cccnc3OC)[C@@H](O)[C@H]2O1 225515139 YQBPWBRYSXLOMM-GRLWTPEZSA-N 395.456 -0.382 0 40 GBAB biogenic,in-vitro NCCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)nc(N)nc43)C2)cc1 257249169 JHCWOHLWIQKMDX-STQMWFEESA-N 398.427 -0.614 0 40 GBAB Cc1nnc2ccc(N3CCCN(S(=O)(=O)N4CCOCC4)CC3)nn12 1775967422 QWVHJNNIRCZFEU-UHFFFAOYSA-N 381.462 -0.478 0 40 GBAB CCOC(=O)C1CCN(C(=O)[C@@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)CC1 8880009 NZLIUMXBPHBVBO-STQMWFEESA-N 383.470 -0.032 0 40 GBAB biogenic CS(=O)(=O)N1CCN(C(=O)CN2CCN(c3ccc(O)cc3)CC2)CC1 22010161 FKEIMZRAJCKMBR-UHFFFAOYSA-N 382.486 -0.382 0 40 GBAB CC(=O)CCC1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CC1(C)C 49601625 JVIDANAJZDBKRL-ZXPZCTBMSA-N 388.457 -0.352 0 40 GBAB biogenic,in-vitro O=C(NCCCN1CCCC1=O)c1cccnc1N1CCN(CCO)CC1 57744951 KMWPYFCGZUTFKC-UHFFFAOYSA-N 375.473 -0.062 0 40 GBAB COCCN(C(=O)CSc1nnnn1C1CC1)[C@H]1CCS(=O)(=O)C1 12756120 HTAPOOSOAKVMMV-NSHDSACASA-N 375.476 -0.238 0 40 GBAB COc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 24696890 JTXPNCDLGZMVIV-UHFFFAOYSA-N 382.486 -0.055 0 40 GBAB O=C1CSC(=O)N1[C@H]1CCCC[C@H]1NS(=O)(=O)c1cnc(O)[nH]c1=O 28284043 XWSKYFMRDAGPEK-SFYZADRCSA-N 388.427 -0.240 0 40 GBAB O=C(NCCN1CCS(=O)(=O)CC1)[C@@H]1CCCN(C(=O)c2ccco2)C1 89794345 IYDLTYVTCHXADT-CQSZACIVSA-N 383.470 -0.022 0 40 GBAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 103515135 PKCGZXQZMLKZHO-GNQCUSAESA-N 398.419 -0.539 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1 262979991 TZMOTCLNQMPZPK-HIFRSBDPSA-N 398.437 -0.436 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc([C@H]3CCC(=O)N3)cc2)NC(=O)NC1=O 1616034989 IOFIIDYZDRCGBL-YJYMSZOUSA-N 396.407 -0.164 0 40 GBAB NC(=O)CNC(=O)CNS(=O)(=O)c1ccc(I)cc1 3082819 SZXJENFKVXWOEQ-UHFFFAOYSA-N 397.194 -0.829 0 40 GBAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 6198409 VKBKWEQHFFFMGO-UHFFFAOYSA-N 383.430 -0.775 0 40 GBAB CC1(C)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3)[C@H](C(N)=O)C2)C1=O 257303350 SGVPEWWGSWDOLK-AWEZNQCLSA-N 387.440 -0.485 0 40 GBAB CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(OC)cc1OC 575426356 RVHPKBJRTUSHBH-NEPJUHHUSA-N 379.456 -0.128 0 40 GBAB Cc1cc(O)cc(O)c1C(=O)OCC[C@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O 1772591530 DDDRPIFPLXBSSN-MNOVXSKESA-N 398.368 -0.285 0 40 GBAB COc1cc2ncn(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)c2cc1OC 95474800 LYAWRGHPKXYPEB-SNVBAGLBSA-N 381.410 -0.283 0 40 GBAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O 257210980 BWXYJBUBZQYDKO-XEQNPHJVSA-N 383.401 -0.619 0 40 GBAB CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O 9857666 CDICCDRELDMHHA-UHFFFAOYSA-N 386.368 -0.335 0 40 GBAB Cc1nn(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 9956604 OEKSRPULBFEYGP-GFCCVEGCSA-N 392.503 -0.604 0 40 GBAB CCn1cc(C(=O)NCC(=O)N(C)CCO)c(=O)c2cc3c(cc21)OCO3 13625746 NBZWLTAKMMWUGK-UHFFFAOYSA-N 375.381 -0.069 0 40 GBAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)NC1 16209708 KKDZBTDYNIDKTC-UHFFFAOYSA-N 397.409 -0.119 0 40 GBAB Cn1cccc1C(=O)N1CC[C@@]2(CC(C(=O)NCCN3CCOCC3)=NO2)C1 96225703 VAMZFPLDVHOGMB-LJQANCHMSA-N 389.456 -0.166 0 40 GBAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 100783014 PKCGZXQZMLKZHO-IQHVAJKOSA-N 398.419 -0.539 0 40 GBAB biogenic CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(CNC(C)=O)cc1 575420776 FARDHZNMFKWTAZ-CABCVRRESA-N 390.483 -0.509 0 40 GBAB Cc1ccc(Cl)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@H]1O 575426563 VTMIDFFTANLOJJ-NWDGAFQWSA-N 382.891 -0.326 0 40 GBAB O=C(N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O)c1ccccc1Cl 1615120527 LHOUCEONSOIBHH-RJZRQDKASA-N 395.799 -0.479 0 40 GBAB CSc1ncnc2c1ccn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O 5462309 RDLNVHQUQZBWDF-NHRVJRKFSA-N 377.315 -0.118 0 40 GBAB Cn1ncc2c(=O)n(CC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cnc21 11971079 RXVYVCTVEIREAT-GOSISDBHSA-N 395.379 -0.372 0 40 GBAB NC(=O)c1ccc(NC(=O)CSc2nc(=O)c3cnn(CCO)c3[nH]2)cc1 15881248 DERXMIXSMRATBT-UHFFFAOYSA-N 388.409 -0.058 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)NCCN2C(=O)c3cccnc3C2=O)C1=O 390829755 GKBDYMHATXPRDO-UHFFFAOYSA-N 381.370 -0.916 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCN[C@H]1CCS(=O)(=O)C1 575425674 GNQAOCRRPLPVCC-LBPRGKRZSA-N 376.456 -0.252 0 40 GBAB COc1ccccc1-n1c(C)nc2c(cnn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O 5518843 MPZKNYJKIPRRNM-BORJPKMPSA-N 388.380 -0.489 0 40 GBAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C)CC1 20638890 IJYXKTRMIAXSFS-QGZVFWFLSA-N 387.484 -0.102 0 40 GBAB Cn1c(N)c(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)c(=O)n(C)c1=O 24875041 FTRLLTIIRLVCAK-UHFFFAOYSA-N 387.421 -0.191 0 40 GBAB NC(=O)C[C@@H](N)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773686 FIHFUMKEEZWYOY-OAHLLOKOSA-N 386.456 -0.264 0 40 GBAB CN1CC(=O)N(c2cccnc2)C[C@@]12CCN(S(=O)(=O)c1cn(C)cn1)C2 96050324 LFKRTYHQBPLKRK-KRWDZBQOSA-N 390.469 -0.073 0 40 GBAB Cc1cn2nnc(C(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)c2c(=O)[nH]1 206634377 HCWCIDPMKVEFHO-UHFFFAOYSA-N 394.391 -0.220 0 40 GBAB Cn1ccnc1[C@@]1(CNC(=O)c2ccc(-c3cnccn3)cn2)NC(=O)NC1=O 1616034818 ATFVMBJHYYGWDJ-GOSISDBHSA-N 392.379 -0.263 0 40 GBAB COCCNS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 31772715 LTUFZYMYPLKBEY-CYBMUJFWSA-N 397.496 -0.428 0 40 GBAB CN1CCN(C(=O)C(Sc2nccn2C)C(=O)N2CCN(C)CC2)CC1 34695140 UIXAWXKGQBMQTF-UHFFFAOYSA-N 380.518 -0.571 0 40 GBAB CN(C)S(=O)(=O)N1CC[C@@]2(COCc3cnc(N4CCOCC4)nc32)C1 2055796111 XEQQDPBBXWKHRW-INIZCTEOSA-N 383.474 -0.407 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 4337434 MQHSOSXUKJMALT-AWEZNQCLSA-N 385.442 -0.779 0 40 GBAB O=C(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1 5605199 VFJHMNHVAXFBGF-UHFFFAOYSA-N 382.428 -0.736 0 40 GBAB CC(C)NC(=O)CN(C)CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 7795137 NDFWNWSFHVYPIZ-GOSISDBHSA-N 375.429 -0.059 0 40 GBAB O=C(Cn1nnn(-c2ccccc2)c1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 8156533 DRYSMSXBBVPBLV-AWEZNQCLSA-N 377.426 -0.393 0 40 GBAB CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)[C@@H]1CCS(=O)(=O)C1 12926025 IKFPMVZDRVXBAQ-GFCCVEGCSA-N 395.441 -0.066 0 40 GBAB O=C(NC(CO)(CO)CO)[C@@H](C(=O)c1ccc(F)cc1)n1ccccc1=O 199427676 VKFLJGOMWWRXDW-OAHLLOKOSA-N 378.356 -0.757 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2[C@H](OC(C)=O)C(=O)O[C@@H]2[C@H]1OC(C)=O 245240274 PHFIJICSFNYYRD-QKZHPOIUSA-N 391.340 -0.446 0 40 GBAB CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2cnn3ccc(C)nc23)CCO1 681941656 GEVYKMBMEWVVBQ-ZDUSSCGKSA-N 375.385 -0.188 0 40 GBAB Cn1ncc(I)c1C(=O)NC(=S)NN1CCOCC1 832652 PLQWGTHHIQCQDC-UHFFFAOYSA-N 395.226 -0.124 0 40 GBAB Cn1nc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 5415851 BOAXTODKKRSSTF-JTQLQIEISA-N 379.394 -0.606 0 40 GBAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2cnnn2)c(=O)[nH]c1=O 13101506 DYKXWAQZCJIOCC-UHFFFAOYSA-N 388.388 -0.268 0 40 GBAB COCC(=O)N[C@@H]1CN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O 257326593 WXUKPSBYFXUPLQ-QZTJIDSGSA-N 391.468 -0.005 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1 575425508 FQCBKMNELHMHMF-KBPBESRZSA-N 377.484 -0.166 0 40 GBAB COc1nc(CNS(=O)(=O)c2ccc(OC)c(C(N)=O)c2)nc(OC)n1 575608830 YQNYIPVHIWYBBY-UHFFFAOYSA-N 383.386 -0.525 0 40 GBAB COc1ccc(OCCN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 14188073 VZMPLOMNYWQNDY-UHFFFAOYSA-N 383.426 -0.208 0 40 GBAB Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCCN2CCNCC2)c1 44919783 YKDJWRCLVYCOET-UHFFFAOYSA-N 384.440 -0.389 0 40 GBAB O=C1CN(C(=O)CN2CCN([C@@H]3CCCN(c4ccccc4)C3=O)CC2)CCN1 95999754 GDJBCVNVBOIKLR-GOSISDBHSA-N 399.495 -0.242 0 40 GBAB Cn1cc(S(=O)(=O)N2CCOC[C@@H]2c2cccc(F)c2)c(=O)n(C)c1=O 657170364 VZHQFRZZTNTECG-CYBMUJFWSA-N 383.401 -0.015 0 40 GBAB CCN1CCN(CC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)C(=O)C1=O 40107449 VHWUVYIJSCERQX-KRWDZBQOSA-N 388.468 -0.306 0 40 GBAB C[C@H](C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N1CCSCC1 95976337 TZRGMDNJMGOWKL-GFCCVEGCSA-N 395.485 -0.196 0 40 GBAB CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 96099680 CBDQXSKHQBHGSO-UHFFFAOYSA-N 392.503 -0.649 0 40 GBAB O=S1(=O)C[C@@H](O)[C@@H](N(CCO)S(=O)(=O)c2ccc3ccccc3c2)C1 575423879 SFZJVPAQNWNCMB-JKSUJKDBSA-N 385.463 -0.019 0 40 GBAB CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O 12630908 FLQBRJKADGBAEM-UHFFFAOYSA-N 398.397 -0.854 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@H](O)COc1ccccc1 13151835 YZJVBCDZMXQEEV-NSHDSACASA-N 392.437 -0.052 0 40 GBAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCn2ccnc2)c1 48301230 NPCDZUDVQHZJOX-UHFFFAOYSA-N 381.458 -0.108 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCC(=O)O)[C@@H](O)[C@@H]1O 257249817 JJWVESPKGGNDPQ-XEQNPHJVSA-N 392.416 -0.336 0 40 GBAB CC(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1 532862611 PQYUPTSGZBIKEM-SJORKVTESA-N 388.468 -0.036 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)CC1 575609798 QBFUWFHFLPQQGV-UHFFFAOYSA-N 391.457 -0.798 0 40 GBAB CN1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2CCN1C(=O)N(C)[C@@H]2[C@H]1N(C)C(=O)N2C 9349937 BAUMTSPYONBXGL-IWDIQUIJSA-N 394.436 -0.980 0 40 GBAB O=C(NCC(=O)N1CCN(c2ccccc2)CC1)N[C@@H]1CCS(=O)(=O)C1 36360508 DGELCFQNBOZKMU-CQSZACIVSA-N 380.470 -0.179 0 40 GBAB CCS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc2c(c1)OCO2 408706234 YEPPBDYZMHTPSH-UHFFFAOYSA-N 383.426 -0.128 0 40 GBAB Cc1cc(CN2CCO[C@]3(CO[C@H](C(=O)N4CCC[C@H](C(N)=O)C4)C3)C2)n[nH]1 2056225347 MGUCTGCHNPZSGG-QOKNQOGYSA-N 391.472 -0.198 0 40 GBAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1 19607477 KPYGBLDWRUZSOB-SNVBAGLBSA-N 390.439 -0.360 0 40 GBAB CCS(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 225957893 YRMJZQRTAOTEDI-UHFFFAOYSA-N 377.488 -0.329 0 40 GBAB NCCOc1cccc(C(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 257331370 XSOVZNHVYRHSLE-JFIYKMOQSA-N 376.457 -0.532 0 40 GBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)[C@H]1CS(=O)(=O)C[C@@H]1O 575425984 JZSLDDZQIWBLJH-RYUDHWBXSA-N 392.455 -0.568 0 40 GBAB COc1ccc(S(=O)(=O)N(C)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575426545 VLQNKJBESDYKHY-CHWSQXEVSA-N 392.455 -0.568 0 40 GBAB COc1ccc(CCN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC 6887320 OARZLLJTFFLXCX-UHFFFAOYSA-N 397.453 -0.036 0 40 GBAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3F)C2)C1=O 225387246 IZJJXDVTCUERRA-HIFRSBDPSA-N 391.399 -0.643 0 40 GBAB biogenic,in-vitro CN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 8777132 JDVRKRRYJHZOHU-LLVKDONJSA-N 381.410 -0.456 0 40 GBAB O=C(CSc1nnnn1-c1ccccc1)NC(=O)N[C@H]1CCS(=O)(=O)C1 9633594 UMGQQXKHEPTLAA-JTQLQIEISA-N 396.454 -0.233 0 40 GBAB O=C(CCN1C(=O)COc2ccccc21)NCCN1CCS(=O)(=O)CC1 32913548 GYVQIANBSCHTCR-UHFFFAOYSA-N 381.454 -0.351 0 40 GBAB CCc1ccnc(C(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)c1 263453747 TZLGZZZCNOJDGE-CYBMUJFWSA-N 385.442 -0.169 0 40 GBAB NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc12 575426060 LSOYZWWSJFUAAC-CHWSQXEVSA-N 385.467 -0.658 0 40 GBAB Cn1c(=O)nc(O)c2cc(S(=O)(=O)NC[C@H]3CCn4ccnc4C3)cnc21 583615505 ZQYTYYFHRZUBFQ-JTQLQIEISA-N 390.425 -0.229 0 40 GBAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc1 1875569 VGEHAJIMMYJNTR-DGCLKSJQSA-N 399.473 -0.506 0 40 GBAB biogenic CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 3027868 VBIRHLXQWDPGCN-GFCCVEGCSA-N 375.834 -0.061 0 40 GBAB CCCn1c(N)c(C(=O)CN2CCN(c3nccs3)CC2)c(=O)[nH]c1=O 35269417 FPCZJZLOJKCBGH-UHFFFAOYSA-N 378.458 -0.010 0 40 GBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCC4)CC2)C[C@@H](C)O1 577704538 WLPHNBAYGLXOFC-OKILXGFUSA-N 397.501 -0.059 0 40 GBAB COc1ccc(OC[C@@H](O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 891785 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Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)CN2C(=O)CCC2=O)CC1 252508313 XJSYXNQACDRVCE-UHFFFAOYSA-N 397.457 -0.601 0 40 GBAB Cc1nc(N)nc(C)c1CCC(=O)N1C[C@@H](O)[C@H](n2cc(C)c(=O)nc2O)C1 257291200 QGBZDJGOLDFWDX-ZIAGYGMSSA-N 388.428 -0.377 0 40 GBAB CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2cccc3nsnc23)c1=O 32739587 FTDPSKCDZCPWJJ-UHFFFAOYSA-N 375.414 -0.161 0 40 GBAB O=C(CNC(=O)c1ccc(=O)[nH]c1)NCCn1nc(-c2ccco2)ccc1=O 42384850 HKSCPFCOMVKWSQ-UHFFFAOYSA-N 383.364 -0.262 0 40 GBAB COC(=O)[C@H]1COCCN1CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 72309458 HUHPYBNAWIGAOH-CQSZACIVSA-N 383.426 -0.903 0 40 GBAB CS(=O)(=O)CC(=O)N1CCC[C@](C(=O)NCC(F)(F)F)(n2ccnc2)C1 2055772047 SRJQNMBZJUSKLE-ZDUSSCGKSA-N 396.391 -0.076 0 40 GBAB Cn1c(=O)c2c(nc(NCCO)n2C[C@H](O)COc2ccccc2)n(C)c1=O 8642819 VTNJQCAWZDZWPB-LBPRGKRZSA-N 389.412 -0.722 0 40 GBAB CCOC(=O)C1=C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1CC 8724929 KRUBUCJVDZXHDN-SECBINFHSA-N 390.400 -0.658 0 40 GBAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 33836417 LPTITAGPBXDDGR-YXMSTPNBSA-N 390.341 -0.367 0 40 GBAB Cc1ccc(=O)n(CC(=O)N2CCN(CCc3ccccc3)[C@H](C(N)=O)C2)n1 257318847 VPQFAVSQCCWLJF-KRWDZBQOSA-N 383.452 -0.207 0 40 GBAB Cn1cc(S(=O)(=O)N2CCC[C@@H]2c2nnc3ccccn23)c(=O)n(C)c1=O 15360251 YSKQNRFKUWNFJR-LLVKDONJSA-N 390.425 -0.348 0 40 GBAB COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614004 UMNKALSGXAVHSD-CQSZACIVSA-N 379.413 -0.333 0 40 GBAB O=C([C@H]1COc2ccccc2O1)N1CCN(C[C@H](O)CN2CCOCC2)CC1 23642073 DORGBHJSYCQKRB-QFBILLFUSA-N 391.468 -0.336 0 40 GBAB CNC(=O)Cn1c(CN2CCOCC2)nc2cc(OC)c(OC)cc2c1=O 25590899 ZQWAHUYKIIININ-UHFFFAOYSA-N 376.413 -0.008 0 40 GBAB O=C1CSC(=O)N1[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cnc(O)[nH]c1=O 28284041 XWSKYFMRDAGPEK-HTQZYQBOSA-N 388.427 -0.240 0 40 GBAB Cc1ccc(=O)n([C@@H](C(=O)NC(CO)(CO)CO)C(=O)c2ccc(F)cc2)c1 199427639 JZZVJNREOPVAIE-MRXNPFEDSA-N 392.383 -0.448 0 40 GBAB CN1C(=O)N[C@]2(CCN(C(=O)[C@H](CS(C)(=O)=O)c3ccccc3)C2)C1=O 667795262 XUQORLALIRXPPD-DYVFJYSZSA-N 379.438 -0.033 0 40 GBAB CC(C)(O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)C(/C=C/C=C/CCC(=O)O)=C(CO)[C@H]2O1 1772591187 KQPJYNSLTHERMP-WQLYDMPNSA-N 384.425 -0.353 0 40 GBAB Cc1nccnc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242989 VQOOMUCGHZCWCG-AWEZNQCLSA-N 396.469 -0.875 0 40 GBAB Cn1c(=O)c2c(nc(N3CCNCC3)n2C[C@H](O)c2ccccc2)n(C)c1=O 2701984 APVZZUCDHIVCBK-AWEZNQCLSA-N 384.440 -0.423 0 40 GBAB CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NC(C)C 7783325 WPUQOWHUBFATGN-UHFFFAOYSA-N 384.502 -0.161 0 40 GBAB CN(CC(=O)NCc1ccco1)C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O 7989306 FYQMLDAZOYOPIV-UHFFFAOYSA-N 397.391 -0.137 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 17004197 GCVZNVTXNUTBFB-VFFTVRQLSA-N 393.356 -0.268 0 40 GBAB biogenic COC(=O)[C@@H](CCSC)NC(=O)Cn1nc(N2CCOCC2)ccc1=O 71334730 JLMHMGXJZFWUBE-GFCCVEGCSA-N 384.458 -0.509 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(OC)cc1OC 575426358 RVHPKBJRTUSHBH-RYUDHWBXSA-N 379.456 -0.128 0 40 GBAB O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 253497381 JSHQXLPAMKLQOA-UHZRXMQZSA-N 390.388 -0.004 0 40 GBAB biogenic CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420783 FCGDBUKFXWZUPD-KBPBESRZSA-N 376.456 -0.899 0 40 GBAB CC(C)N(C)CC(=O)N1CCOC[C@@]2(C1)CN(c1cncnc1)C(=O)CO2 1565554597 VOMQJNATENDPRC-GOSISDBHSA-N 377.445 -0.222 0 40 GBAB Cn1c(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc(=O)n(C)c1=O 11459288 ZMSOEILJBAOAKP-UHFFFAOYSA-N 380.426 -0.922 0 40 GBAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCS(=O)(=O)CCC(N)=O)C1=O 14276708 GQELAPPVSACDIM-INIZCTEOSA-N 397.409 -0.528 0 40 GBAB COc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257287304 PPJNFMYRIQALEF-KBUPBQIOSA-N 393.371 -0.048 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)c1 575425561 ZTNFICADCXMVST-NSHDSACASA-N 378.472 -0.160 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc(-n3ccnc3O)cc2)NC(=O)NC1=O 1616034855 BPJKFCRTCMPAFW-SFHVURJKSA-N 395.379 -0.224 0 40 GBAB Cn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)N5CCOCC5)C[C@H]4C3)ncnc21 1888913249 JHHOBSFESIFMPB-CHWSQXEVSA-N 393.473 -0.692 0 40 GBAB CN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1 19589743 XMFJKXAPXSGVTD-LJQANCHMSA-N 386.456 -0.280 0 40 GBAB CC(C)NC(=O)CN(C)CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 7795141 NDFWNWSFHVYPIZ-SFHVURJKSA-N 375.429 -0.059 0 40 GBAB C[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(-n2cncn2)cc1 15334265 ODGNZNQUHVBWGJ-NSHDSACASA-N 390.425 -0.296 0 40 GBAB CCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)N(C)C)CC2)cc1 21150274 BJOZQSYDICSXLG-UHFFFAOYSA-N 395.489 -0.015 0 40 GBAB NC(=O)c1ccc2ccn(C[C@@]3(O)CN(C(=O)CCCC(=O)O)C[C@@H]3O)c2n1 257302086 SBKXUFARRMHPSE-SCLBCKFNSA-N 390.396 -0.676 0 40 GBAB CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1C 575426205 OOHWLUQERVXYIM-NEPJUHHUSA-N 377.440 -0.138 0 40 GBAB C[C@H]1CN(C(C)(C)CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)O1 14098790 FNXKPRHDWGCIAM-TXEJJXNPSA-N 388.490 -0.750 0 40 GBAB O=C(CN1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1)NC1CC1 14111618 URXZWGRDZMLTFC-UHFFFAOYSA-N 399.455 -0.325 0 40 GBAB CCN(CC)S(=O)(=O)N1CCN(CC(=O)NC(=O)NC(C)(C)C)CC1 35301222 PWLSCMRJUXPBBI-UHFFFAOYSA-N 377.511 -0.185 0 40 GBAB COC(=O)NCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 40153067 DLPOBXVNMRZBGE-UHFFFAOYSA-N 377.444 -0.259 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](N2CNc3c(N)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 101025759 RQXCQPVVSBQAEB-VFFTVRQLSA-N 395.372 -0.600 0 40 GBAB CN(CC1(O)CCN(c2nccn3cccc23)CC1)C(=O)[C@@H](N)CC(=O)O 257217558 CZMBMWZQAIOKJL-ZDUSSCGKSA-N 375.429 -0.074 0 40 GBAB Cn1c(O)nc(N2C[C@@H]3CN(S(=O)(=O)c4cccnc4)C[C@H]3C2)cc1=O 1888860042 SRPLNURRGFYNFM-VXGBXAGGSA-N 377.426 -0.362 0 40 GBAB Cn1c(=O)c2[nH]c(N3CCN(C(=O)Cc4cccs4)CC3)nc2n(C)c1=O 4818409 YPPXKYOBHXCKMA-UHFFFAOYSA-N 388.453 -0.087 0 40 GBAB CC1(C)O[C@@H]2[C@@H](C(=O)NCC(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1 5010523 UWWVNSKOMGIPLG-MAGOMRGPSA-N 378.345 -0.973 0 40 GBAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCCNS(C)(=O)=O)C2=O 29678233 VXUKRSAQFXWSIO-BDJLRTHQSA-N 388.490 -0.211 0 40 GBAB CC(C)CNC(=O)C(=O)NCCNS(=O)(=O)c1cccc2nsnc12 94993011 MHRMSZUWYIVAPS-UHFFFAOYSA-N 385.471 -0.142 0 40 GBAB Cn1ccc(C(=O)N2C[C@H]3c4nc(=O)c(C(=O)NCC5CC5)cn4C[C@H]3C2)n1 306126353 DTIZGXMNUFUSTC-QWHCGFSZSA-N 382.424 -0.014 0 40 GBAB CCc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1 575420382 GZKIEFVXCYDFFP-UONOGXRCSA-N 377.484 -0.220 0 40 GBAB CN1C(=O)N[C@@]2(CCN(C(=O)[C@H](CS(C)(=O)=O)c3ccccc3)C2)C1=O 667795261 XUQORLALIRXPPD-CXAGYDPISA-N 379.438 -0.033 0 40 GBAB CN(C)S(=O)(=O)N1CCOC[C@@]2(CC[C@@H](CNC(=O)c3ccnnc3)O2)C1 2055794363 QFXLBTIVPBAGFA-GOEBONIOSA-N 399.473 -0.737 0 40 GBAB NC(=O)Cn1nnn(-c2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2)c1=O 77100184 KRDLKANLHOATCS-OAHLLOKOSA-N 396.363 -0.307 0 40 GBAB O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 253497408 QXHCFKVYFYKRHR-ZOFXXKQRSA-N 397.405 -0.547 0 40 GBAB COc1cnc(C(=O)N2Cc3nnn(C)c3[C@H](COCCN(C)C)C2)nc1 1614933643 HANFIUCEYVZBTG-LBPRGKRZSA-N 375.433 -0.069 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@@](=O)Cc1ccccc1 5352742 YLMGINPOMBXUKT-KSPOCOSDSA-N 391.449 -0.189 0 40 GBAB O=C([C@H]1CCCO1)N1CCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)CC1 24947380 AZUYDXWWDRREID-RHSMWYFYSA-N 387.436 -0.033 0 40 GBAB COc1ccc2c(c1)N(CN1CCN([C@H]3CCS(=O)(=O)C3)CC1)C(=O)C2=O 40082982 FDISPFJMBVYIKF-ZDUSSCGKSA-N 393.465 -0.013 0 40 GBAB COc1cncc(O[C@H]2CCCN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)n1 225497075 ZUJCICSFENESBQ-LBPRGKRZSA-N 375.385 -0.205 0 40 GBAB C[C@H](/C=C/[C@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500867 QFTPTUOKFIIFJH-IPPLRAIXSA-N 388.457 -0.496 0 40 GBAB endogenous,in-man Cn1c(=O)c2ccc([C@@H]3CCN(C(=O)CN4CCOCC4)C3)nc2n(C)c1=O 257241960 IAJYGHRVFBQVKP-CYBMUJFWSA-N 387.440 -0.720 0 40 GBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCC4)CC2)C[C@H](C)O1 577704537 WLPHNBAYGLXOFC-KBPBESRZSA-N 397.501 -0.059 0 40 GBAB COc1ccc(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 5392856 ARWIJMOIKBUFDM-MZXFEWSRSA-N 388.384 -0.228 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccc(F)c2)n(C)c1=O 6371035 ODUDVEZXYMZPLW-UHFFFAOYSA-N 389.343 -0.245 0 40 GBAB Cc1cc(N2C[C@H]3OC[C@@H](CNS(=O)(=O)C4CC4)[C@H]3C2)n2ncnc2n1 306126592 DZTHNAHJKDDLJL-MRVWCRGKSA-N 378.458 -0.034 0 40 GBAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(OC)cc1 575426631 XFSOYIYGMXSOJN-CHWSQXEVSA-N 392.455 -0.115 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCOC[C@@]2(C1)CN(c1cccnc1)C(=O)CO2 1565548040 PZLXNTUQWASDIZ-QGZVFWFLSA-N 397.453 -0.523 0 40 GBAB CN(C)S(=O)(=O)N1C[C@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@@H]2C1 1888899163 NQIABWSQRJSSJD-VXGBXAGGSA-N 384.483 -0.195 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O 4824987 YAYUJIUPYQEMDW-SYKDKJQZSA-N 388.178 -0.647 0 40 GBAB Cn1ccs/c1=N\C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 32760185 INBBDXUJHWNNQH-ICFOKQHNSA-N 380.451 -0.052 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)c2cn(C[C@H](O)c3cccs3)nn2)CC1 390829349 YADHWNSPBXCSFG-LBPRGKRZSA-N 385.471 -0.209 0 40 GBAB COc1ccc(C(=O)N[C@H]2CO[C@@H](CN3CCN(C(C)=O)CC3)[C@@H]2O)cc1 514289022 MCWSQIROAKQOAL-OKZBNKHCSA-N 377.441 -0.283 0 40 GBAB biogenic,in-vitro COc1cnc(OC2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)nc1 1889148890 QAJSVIRDLDZSQD-UHFFFAOYSA-N 375.385 -0.434 0 40 GBAB CCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)COC)CC3)C1=O 96144121 JHVRLKPJYWJELA-KRWDZBQOSA-N 387.502 -0.245 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2C)O[C@H](CO)[C@@H](O)[C@H]1O 253476037 PEEDDTLUTOOVLG-GEJOOGBSSA-N 385.394 -0.515 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)c1 575420495 CGEICDWBQPHIEP-VXGBXAGGSA-N 394.471 -0.671 0 40 GBAB O=C(NC[C@@H]1CC[C@]2(COCCN(S(=O)(=O)C3CC3)C2)O1)c1ccnnc1 2055794518 XQUVDQSHRFXFMO-YOEHRIQHSA-N 396.469 -0.051 0 40 GBAB COc1ccc(N2CCn3c2nc2c3c(=O)n(C[C@H](O)CO)c(=O)n2C)cc1 1270848 HAXLVFMKRPOBCI-LBPRGKRZSA-N 387.396 -0.590 0 40 GBAB CO[C@@H]1[C@H](O)[C@H](n2ncc3c(SC)nc(SC)nc32)O[C@@H]1[C@H](O)CO 5810043 GUCPOOUUFYZUOO-WPSCEVPVSA-N 388.471 -0.103 0 40 GBAB O=C(COC(=O)CNC1=NS(=O)(=O)c2ccccc21)NC(=O)c1ccco1 12723338 NQSXWTIRIPSCSC-UHFFFAOYSA-N 391.361 -0.182 0 40 GBAB O=C(CN1Cc2ccccc2C1=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 257214010 CKCVIHVHOPYMCL-LMMKCTJWSA-N 389.452 -0.703 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@@H]1O 575421011 HJYLRYHMECUJQZ-RYUDHWBXSA-N 378.472 -0.971 0 40 GBAB CCc1nc(SCC(=O)NC[C@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 4138928 RKDSYRMDRIXJKQ-SNVBAGLBSA-N 393.469 -0.023 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@@H]1O 4824990 YAYUJIUPYQEMDW-IZCITBFLSA-N 388.178 -0.647 0 40 GBAB O=C(NCCN1CCS(=O)(=O)CC1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 40092478 ZFFSXSHMBRNATF-CQSZACIVSA-N 383.470 -0.022 0 40 GBAB COCCOCCOCCOCCOCCOCCOCCOCCON 575432265 XKXIFMRAUATMHK-UHFFFAOYSA-N 399.481 -0.361 0 40 GBAB Cn1nc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1=O 1443805 WCRZXONQZIVCAT-UHFFFAOYSA-N 375.389 -0.569 0 40 GBAB O=C(NCC(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1)c1ccccc1 31388719 MSJSRULBLUDRQB-UHFFFAOYSA-N 380.470 -0.099 0 40 GBAB CS(=O)(=O)N[C@@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O 257337147 YROUTBHEEHUTGE-QZTJIDSGSA-N 399.513 -0.508 0 40 GBAB CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1 239309357 HKIKAXXIWJHWLY-IGZUXUIZSA-N 394.376 -0.547 0 40 GBAB biogenic,in-vitro O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(c3cnccn3)C2)C1 585101096 CSUUBQRJRUKFRL-WBMJQRKESA-N 379.442 -0.105 0 40 GBAB NC(=O)[C@@H](N)CCC(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 643550487 LULXRWWLGXNVFA-NVALYEJGSA-N 388.468 -0.190 0 40 GBAB NC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)C(=O)C2)cc1 1565523134 GRWRPYNQNHDVLR-UHFFFAOYSA-N 390.421 -0.017 0 40 GBAB Cn1nc(CNS(=O)(=O)CCN2C(=O)CCCC2=O)c2ccccc2c1=O 77099388 VEGKQHGFVMPZNK-UHFFFAOYSA-N 392.437 -0.108 0 40 GBAB O=C1CN(c2nnc([C@H]3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1 1712920031 AURLALISBVYKCJ-LLVKDONJSA-N 378.824 -0.285 0 40 GBAB Cn1c(N)c(-c2c(-c3ccc(O)cc3)[nH]c3c2c(O)nc(=O)n3C)c(=O)[nH]c1=O 9053776 HVOHHCHTUOAHPL-UHFFFAOYSA-N 396.363 -0.024 0 40 GBAB O=C(NCc1nnc2ccccn12)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 23244596 SUZVNPWYRNRLAB-LLVKDONJSA-N 390.425 -0.489 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 247902935 WJAWSOJHTWSPNI-UTDUODGLSA-N 390.371 -0.932 0 40 GBAB O=C(CN1CCOC[C@](O)(CNC(=O)c2cc[nH]n2)C1)Nc1nccs1 257293630 QQLMACYGNWDILA-HNNXBMFYSA-N 380.430 -0.702 0 40 GBAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(C3COC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242067 CGSZJEYXRYAPSK-DZKIICNBSA-N 393.488 -0.727 0 40 GBAB Cn1c(=O)c(Br)c(CO[N+](=O)[O-])n(CCCO[N+](=O)[O-])c1=O 2183672 XSBMKTKABXDFCQ-UHFFFAOYSA-N 383.111 -0.384 0 40 GBAB Cn1c(=O)c2[nH]c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2n(C)c1=O 4818596 YSXRSYKNPWRQJP-UHFFFAOYSA-N 389.460 -0.730 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2cccs2)n(C)c1=O 8826089 GBTUMTCFIQGJQC-UHFFFAOYSA-N 391.409 -0.645 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(O)nc(O)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1569985899 IULHXCCRTAJQME-TXFQPVFDSA-N 396.312 -0.481 0 40 GBAB CCN(CC)C(=O)CSc1nnc(SCC(=O)NC(=O)NC)n1N 25209138 GGDZZZYBJAYEOJ-UHFFFAOYSA-N 375.480 -0.500 0 40 GBAB O=C(O)CNC(=O)CNC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O 61720413 BNPAAMOERBLPNZ-UHFFFAOYSA-N 378.772 -0.119 0 40 GBAB Cc1cncc(CN2CCO[C@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)n1 585102138 AENMZRLGBUBGRN-WBVHZDCISA-N 396.469 -0.942 0 40 GBAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)C3(N)CCOCC3)cn2)CC1 649333675 MPYCUDJUMVMALS-UHFFFAOYSA-N 383.474 -0.390 0 40 GBAB C[C@]12CN(C(=O)[C@H]3CCNC3=O)C[C@H]1CN(S(=O)(=O)c1cccnc1)C2 1616033118 LPQXOZQFUFKIPV-RVSPLBMKSA-N 378.454 -0.313 0 40 GBAB CCCCn1nnc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)n1 3622938 MRGFEBUOLUMGQT-UHFFFAOYSA-N 375.437 -0.002 0 40 GBAB COc1ccc([C@H](CNC(=O)C(=O)NCCN(C)C)N2CCN(C)CC2)cc1 22778486 GUYVAPORVYKDTL-SFHVURJKSA-N 391.516 -0.222 0 40 GBAB Cc1cc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1 206727283 USOFAIANSNJMGU-UHFFFAOYSA-N 397.501 -0.091 0 40 GBAB CCCNC(=O)CN(C)CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 7680020 TYSAFZTVNRCICA-SFHVURJKSA-N 375.429 -0.057 0 40 GBAB CCOC(=O)CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11904460 AOTRCNPPJJBSIU-UHFFFAOYSA-N 376.412 -0.406 0 40 GBAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 14706559 ORIALJWWFBICJS-UHFFFAOYSA-N 398.375 -0.481 0 40 GBAB COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CN(Cc2ccccc2)CCO1 95942071 ZBCUOBCVHASKFB-HZPDHXFCSA-N 396.465 -0.314 0 40 GBAB CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cnco2)[C@@H](O)[C@@H]1O 257300648 RVEMWDHQHODMIP-DMTCVQMQSA-N 387.400 -0.264 0 40 GBAB Cc1nn(C)c(C)c1/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 585290658 ZOPVQGILZLGGKI-UKBONUAOSA-N 375.473 -0.120 0 40 GBAB COCCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)N(C)C)C[C@H]4C3)ncnc21 1888910717 XWRKAXBANKPCDD-CHWSQXEVSA-N 395.489 -0.353 0 40 GBAB CCS[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(Cl)ncnc21 6001436 AKLBBCPGMOLSRP-BUXRITGLSA-N 378.838 -0.833 0 40 GBAB O=C(Cc1ccccc1)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 253497380 JSHQXLPAMKLQOA-KNJMJIDISA-N 390.388 -0.004 0 40 GBAB biogenic COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)N(C)C)C[C@H]4C3)ncnc21 1888910716 XWRKAXBANKPCDD-BETUJISGSA-N 395.489 -0.353 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC)cc2)CCN1C 257300284 RTSLZGWIOBHNAI-OAHLLOKOSA-N 382.486 -0.584 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1 575425510 FQCBKMNELHMHMF-KGLIPLIRSA-N 377.484 -0.166 0 40 GBAB Cn1cc(S(=O)(=O)N2C[C@@H]3CN(c4ncnc5c4ncn5C)C[C@@H]3C2)cn1 1888919427 JBMDOOOKWNQLGQ-TXEJJXNPSA-N 388.457 -0.146 0 40 GBAB COC(=O)c1cc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc(C(=O)OC)c1 32553912 ZVSCNEAHKHJTHI-UHFFFAOYSA-N 383.338 -0.563 0 40 GBAB O=C(O)C[C@@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3)C(=O)O 36584402 MTRXALBLNJAMCP-GFCCVEGCSA-N 375.337 -0.234 0 40 GBAB biogenic O=c1cc(C(F)(F)F)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1 106385649 WXZJYRMHQCZVKG-MYBUGEPTSA-N 392.282 -0.010 0 40 GBAB O=C(CCNS(=O)(=O)c1cccc(F)c1)N1CC(N2C(=O)COC2=O)C1 225696052 IUGXJEXTFMTQST-UHFFFAOYSA-N 385.373 -0.316 0 40 GBAB Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)CN[C@H](CCC(=O)O)C(=O)O)cc1 257173097 CNBLSBGZFHDNKK-GXTWGEPZSA-N 388.442 -0.116 0 40 GBAB COc1ccc(S(=O)(=O)N(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575426548 VLQNKJBESDYKHY-STQMWFEESA-N 392.455 -0.568 0 40 GBAB CCN1C(=O)C[C@H](C(=O)NCCN2CCCS2(=O)=O)[C@H]1c1nccn1CC 1615547942 GTSOTZFLTRFLII-ZFWWWQNUSA-N 397.501 -0.036 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1-n1cnnn1 8782714 PUJDFUAUUGKAFU-UHFFFAOYSA-N 395.445 -0.341 0 40 GBAB COc1ccc(NC(=O)COC(=O)c2nccnc2N)cc1S(N)(=O)=O 9464525 YTIHQSDRYWKHIH-UHFFFAOYSA-N 381.370 -0.490 0 40 GBAB O=C(CSc1nnnn1C1CC1)N1CCN(CC(=O)N2CCOCC2)CC1 14200568 OFKCVYNBPSIFIS-UHFFFAOYSA-N 395.489 -0.897 0 40 GBAB O=C(NCCn1nc(-n2cncn2)ccc1=O)c1cnn(-c2ccccc2)n1 96097928 WPVWGDDAKMPQIS-UHFFFAOYSA-N 377.368 -0.165 0 40 GBAB CS(=O)(=O)N[C@H]1C[C@H]2CN(CC3CCC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242130 IXTKTVVBCIAMTD-JYJNAYRXSA-N 398.529 -0.484 0 40 GBAB O=C1CN(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N1 12906771 LTYLRUGBLJBUTM-UHFFFAOYSA-N 396.425 -0.777 0 40 GBAB CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5227086 OVPIZHVSWNOZMN-UYJHQMFVSA-N 389.357 -0.794 0 40 GBAB Cc1ccccc1OC[C@@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 12463129 QYSYTARKVIFQQR-LBPRGKRZSA-N 389.412 -0.424 0 40 GBAB biogenic CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1 15708241 UWBNBSNLSUTSAR-ZNMIVQPWSA-N 381.477 -0.726 0 40 GBAB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8616444 GCVZNVTXNUTBFB-QOFRNUMZSA-N 393.356 -0.268 0 40 GBAB C[C@@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 20758729 KUMWGWASVPOGJW-IMMMWUKUSA-N 385.420 -0.033 0 40 GBAB biogenic CC(=O)CCC1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C 49601623 JVIDANAJZDBKRL-RYHCGZPWSA-N 388.457 -0.352 0 40 GBAB biogenic,in-vitro CN(C)S(=O)(=O)N1C[C@@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@H]2C1 1888899161 NQIABWSQRJSSJD-RYUDHWBXSA-N 384.483 -0.195 0 40 GBAB CC(=O)N[C@H]1[C@H](Nc2ccc(Br)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 3999642 QLAVQSCDQWDGKR-DHGKCCLASA-N 375.219 -0.195 0 40 GBAB biogenic Cn1c(=O)c2c(ncn2CC(=O)N2CCC3(CC2)OCCS3)n(C)c1=O 70637327 CCSQEZBTLFRCIC-UHFFFAOYSA-N 379.442 -0.484 0 40 GBAB O=C(O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1 514289778 OLTASLTYSXKJGH-IAGOWNOFSA-N 389.452 -0.401 0 40 GBAB biogenic,in-vitro NC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccnc3)C(=O)C2)cc1 585150343 RSNJHMABTXCMME-UHFFFAOYSA-N 390.421 -0.017 0 40 GBAB Cn1cnc(S(=O)(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@@H]3C2)c1 1549160687 AXMLCBYHQUHPFG-LBPRGKRZSA-N 395.441 -0.764 0 40 GBAB CCOC(=O)[C@]12[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N1CCS2(=O)=O 8637570 DNYFPHKVVKPTDI-BDJLRTHQSA-N 378.362 -0.819 0 40 GBAB COc1ccc(NC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)N1CCOCC1 9545387 TUOYVVDUSMLLAG-UHFFFAOYSA-N 396.425 -0.079 0 40 GBAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O 12794754 MUBLPXUAEAHSLK-LRDDRELGSA-N 386.474 -0.409 0 40 GBAB CCn1c(=O)c(=O)n(CC(=O)NC(C)C)c2cc(S(=O)(=O)N(C)C)ccc21 22340875 WSGQCECQTXBRDC-UHFFFAOYSA-N 396.469 -0.042 0 40 GBAB COc1ccc2cc(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 77286745 IPKOMFMTOUPAMM-YUAHOQAQSA-N 392.360 -0.174 0 40 GBAB in-vitro CCc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575421540 RDUKPTALMPDYEF-QWHCGFSZSA-N 377.440 -0.518 0 40 GBAB COCCN1CCN(C(=O)[C@H]2CC(=O)N(CCOC)[C@@H]2c2nccn2C)CC1 1615554438 XGONYOUXGIHSDU-RDJZCZTQSA-N 393.488 -0.253 0 40 GBAB Cn1cc(-c2noc(CNS(=O)(=O)c3ccc(OCC(N)=O)cc3)n2)cn1 575414679 MTGQYPUVPKBFLS-UHFFFAOYSA-N 392.397 -0.187 0 40 GBAB COc1ccc2c(C)c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1OC 2114384 HLTDOKQCNCFYGG-UHFFFAOYSA-N 392.364 -0.022 0 40 GBAB biogenic COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1 20465342 FKGOTSFBYUAHLK-KCITZHQASA-N 397.447 -0.801 0 40 GBAB biogenic,in-vitro CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(-n2cccn2)nc1 52995350 ZMLQKKYOPZWHOL-CYBMUJFWSA-N 377.426 -0.357 0 40 GBAB 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384.348 -0.453 0 40 GBAB Cc1c(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C(N)=O)CC3)=C2)cnn1C 12155156 BORPVKVCPGOLLJ-UHFFFAOYSA-N 394.457 -0.684 0 40 GBAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C1=O 36080466 UOHKTFVNLNAIGQ-GFCCVEGCSA-N 387.483 -0.065 0 40 GBAB Cn1cnc(S(=O)(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)c1 206911531 LQEAHCCZRQLZKT-UHFFFAOYSA-N 375.418 -0.698 0 40 GBAB C[C@@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222892835 UIQOIXVVRXSREM-LBPRGKRZSA-N 389.449 -0.457 0 40 GBAB CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1 324623572 OOQXZXAXELPZTJ-UHFFFAOYSA-N 377.444 -0.503 0 40 GBAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCO)cc1 4569412 WVEPFLYNPJWZFP-LBPRGKRZSA-N 385.442 -0.927 0 40 GBAB CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)CC(C)=C3C=C2)O[C@@H](CO)[C@@H](O)[C@H]1O 4950140 MENWXWKPIZQEAC-HPPULXENSA-N 381.381 -0.968 0 40 GBAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCC(N)=O)cc1 8991850 DTBXNJPBMFCRJC-UHFFFAOYSA-N 382.380 -0.152 0 40 GBAB CN(Cc1ccccc1)C(=O)N1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1 40135136 IXZYNRDFTSTUFX-UHFFFAOYSA-N 385.424 -0.067 0 40 GBAB CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O)cc1 64219490 YSCICEYTNFLQFG-ZIAGYGMSSA-N 379.417 -0.686 0 40 GBAB O=C(Cn1ncc(=O)c2ccccc21)N1CC(S(=O)(=O)N2CCOCC2)C1 95999254 JAYONGJSIVKGFU-UHFFFAOYSA-N 392.437 -0.731 0 40 GBAB COc1ccc(S(=O)(=O)NCCOCCN2C(=O)CCC2=O)cc1C(N)=O 575620750 UXAHUTITVAEUAX-UHFFFAOYSA-N 399.425 -0.762 0 40 GBAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)N1CCN(c2ncccn2)CC1 7012721 CYEDTTIJJWWRQQ-UHFFFAOYSA-N 386.412 -0.141 0 40 GBAB CCOC(=O)CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C 11904623 JRQHYBJDIZTLIU-UHFFFAOYSA-N 390.439 -0.097 0 40 GBAB CN(C)N([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc12 575426752 ZHZLSCFBSPGLCW-CHWSQXEVSA-N 385.467 -0.140 0 40 GBAB Cc1nccc(O[C@H]2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)n1 575613551 RUMMHUQUSJNTPK-LBPRGKRZSA-N 399.411 -0.788 0 40 GBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1cncnc1)CC2 1772595468 ZRSRWLFHMDYURZ-MRXNPFEDSA-N 388.472 -0.487 0 40 GBAB Cn1c(=O)c2c(ncn2C[C@@H]2CO[C@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O 16363744 UBQGVRVOEIKRMK-MLCYQJTMSA-N 383.364 -0.346 0 40 GBAB Cc1ccc(N2CC[C@H]3[C@H](CC(=O)NC4CS(=O)(=O)C4)OC[C@H]3C2)nn1 585109288 GNPVDJOCZPCLAR-YUELXQCFSA-N 380.470 -0.070 0 40 GBAB O=C(N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O)c1ccccc1 1615117122 FQILDTJPTLOEEF-YIYPIFLZSA-N 395.799 -0.479 0 40 GBAB CC(=O)O[C@H]1CO[C@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4808147 COFSRUGVUDSCEZ-HWMZRRJGSA-O 381.361 -0.603 0 40 GBAB O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12 5163012 IOFHZPVEQXTSQW-BXUZGUMPSA-N 381.435 -0.095 0 40 GBAB endogenous,world Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2CCCCC2)n(C)c1=O 6161099 IRWSZNWKOJGIRQ-UHFFFAOYSA-N 377.401 -0.574 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCCC(C)C)CC1 20736331 GAYQKCPVQPVGDL-UHFFFAOYSA-N 386.474 -0.065 0 40 GBAB CN1CCN(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 30856412 OMWNQMZVTBKBCK-QGZVFWFLSA-N 396.513 -0.033 0 40 GBAB Cc1nn(C)c2ncc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc12 48279112 DTZYGGPIEUMTFW-UHFFFAOYSA-N 382.384 -0.337 0 40 GBAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)CCCC(=O)O)C[C@H]2O)c(=O)nc1O 257248856 JFNAMNYARKTVHU-VEVIJQCQSA-N 397.428 -0.385 0 40 GBAB NCCCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(O)nc3=O)C2)c1 257274555 NLOAEZJHYWSQLS-HUUCEWRRSA-N 392.387 -0.126 0 40 GBAB Cn1cc(CNS(=O)(=O)C[C@H]2CN(C(=O)C3CCOCC3)CCO2)cn1 521396996 FOGUQDJATHHMNV-OAHLLOKOSA-N 386.474 -0.507 0 40 GBAB O=C(Cn1cnc2ccccc2c1=O)NCCn1nc(-n2ccnc2)ccc1=O 77196999 YSOSLBXZSGDUHS-UHFFFAOYSA-N 391.391 -0.045 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccccc2)oc1=S 98037102 DEYGAHIVSPRIDI-PFFFPCNUSA-N 381.410 -0.011 0 40 GBAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 105351934 CJRJKVFAPVPGOC-WQWSPGPQSA-N 387.436 -0.003 0 40 GBAB COCC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCO)c(OC)c2)C[C@H]1O 257295431 QYGMDJPCLDIGJX-IEBWSBKVSA-N 398.456 -0.873 0 40 GBAB COC(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)OC 13371583 OZHXEDKVCMUDTH-STQMWFEESA-N 381.447 -0.027 0 40 GBAB Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)cc1 20464756 QJNWJLXSNKLGBK-LTIDMASMSA-N 386.470 -0.905 0 40 GBAB biogenic,in-vitro CCCn1c(N)c(C(=O)CN(C)CC(=O)NCc2ccco2)c(=O)[nH]c1=O 58146714 YJDVVUMEDATFFH-UHFFFAOYSA-N 377.401 -0.447 0 40 GBAB COC(=O)[C@H](CCSC)NC(=O)Cn1nc(N2CCOCC2)ccc1=O 61721417 JLMHMGXJZFWUBE-LBPRGKRZSA-N 384.458 -0.509 0 40 GBAB COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CN(Cc2ccccc2)CCO1 95942070 ZBCUOBCVHASKFB-JKSUJKDBSA-N 396.465 -0.314 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccco2)C1 2498933 HYQZBEVISDBKSK-LLVKDONJSA-N 396.425 -0.318 0 40 GBAB C[C@@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 20758721 KUMWGWASVPOGJW-QITXYNJFSA-N 385.420 -0.033 0 40 GBAB biogenic Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ncccn3)CC2)cc1C(N)=O 21212194 YZTHJZFWLRSSFU-UHFFFAOYSA-N 392.441 -0.047 0 40 GBAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)CC[C@H]1[C@@H]2C(=O)OC 38195866 FTIXWUBFTAXERU-CWRRZHOFSA-N 386.353 -0.506 0 40 GBAB Cc1cc(C)n(CC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)n1 40087199 QXYSAOYZVWSCMB-HOTGVXAUSA-N 399.517 -0.002 0 40 GBAB COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1 225515288 WIYOYXXQUJBHNW-UUWMRLDISA-N 383.420 -0.251 0 40 GBAB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccccc2)oc1=S 504423777 DEYGAHIVSPRIDI-IHWVXMPCSA-N 381.410 -0.011 0 40 GBAB biogenic Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCO)c1 4569678 ZCRXSKNLJYWOJT-AWEZNQCLSA-N 383.470 -0.319 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 5347733 XHOZXZYRNREINH-OUFKLWKOSA-N 387.392 -0.082 0 40 GBAB O=C(CN1CCN(C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1)NC1CC1 18068838 BPMLRBSFBMUCNK-HZPDHXFCSA-N 388.468 -0.250 0 40 GBAB Cn1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)N1CCOCC1 32917107 SNDYNHBFTOXLOD-UHFFFAOYSA-N 385.442 -0.017 0 40 GBAB COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C)CC3)[C@H]2O)c1 22922202 SPWYVAPVDSOASV-HSFUPAIVSA-N 392.456 -0.083 0 40 GBAB biogenic,in-vitro O=CN1CCN(c2c(NC[C@@H](c3ccco3)N3CCOCC3)c(=O)c2=O)CC1 101693947 SDSXGRKHKPJMHA-AWEZNQCLSA-N 388.424 -0.361 0 40 GBAB Cc1snnc1C(=O)N1CCN2CCn3c(C(=O)NC4CC4)nnc3[C@H]2C1 585109870 CTESFNABEXQJHI-LLVKDONJSA-N 388.457 -0.157 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)NCCc2ccc3c(c2)OCCO3)n(C)c1=O 5265871 ZLSXHKDCVUARDI-UHFFFAOYSA-N 399.407 -0.436 0 40 GBAB CN(C)Cc1cc([C@@H]2CCCN(C(=O)CNS(=O)(=O)N(C)C)C2)nn1C 19709013 OVRCYSFVZKSUMF-CYBMUJFWSA-N 386.522 -0.416 0 40 GBAB O=C(OCCNC(=O)c1cccnc1)C(=O)OCCNC(=O)c1cccnc1 5447198 SJBHURKJEOUTTQ-UHFFFAOYSA-N 386.364 -0.277 0 40 GBAB CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C)CC3)N2C1 15708599 UNTUHHDKQRTRRF-XHSDSOJGSA-N 394.520 -0.811 0 40 GBAB biogenic,in-vitro CCc1cccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 16022268 CJRJKVFAPVPGOC-ANRHTMQCSA-N 387.436 -0.003 0 40 GBAB O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 35454995 JFDNMLUPLXZXGV-DVFPBWIISA-N 388.413 -0.791 0 40 GBAB biogenic,in-vitro O=C(NCCn1ccc(O)nc1=O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 1651836002 AQDMEFOWTMHKSZ-QWHCGFSZSA-N 376.394 -0.231 0 40 GBAB O=C(CN1CCN(C(=S)NCCCN2CCOCC2)CC1)N1CCCC1 13690532 CJKZGYQNCJJVSA-UHFFFAOYSA-N 383.562 -0.177 0 40 GBAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)NC2CC2)cc1 36365610 WTSBDEZCASTKBD-HNNXBMFYSA-N 394.453 -0.197 0 40 GBAB C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)O)[C@@H]12 245204572 DMJNNHOOLUXYBV-SDONNHMOSA-N 383.470 -0.308 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16034084 ZDWZIKLQEKLNDS-WGDDSDEBSA-N 386.408 -0.681 0 40 GBAB C[C@@H](Cn1nnn(-c2ccco2)c1=O)NC(=O)Cn1ncc2ccccc2c1=O 19574209 SXEWZAWFRRSVSD-LBPRGKRZSA-N 395.379 -0.063 0 40 GBAB CN(CCC[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O 31501427 KNPUXTWHFSLCDT-TXLQLUPRSA-N 385.373 -0.575 0 40 GBAB in-man O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32765333 FJUYGOUIOAXYNM-GXSJLCMTSA-N 378.410 -0.170 0 40 GBAB COc1cc([C@H]2C(S(C)(=O)=O)=C(O)C(=O)N2CCNCCO)ccc1O 35323657 HTGLMBXQQYDLIW-ZDUSSCGKSA-N 386.426 -0.320 0 40 GBAB O=S1(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)[C@@H](O)C1 39982544 DXRMVHLVAGRWSU-OLZOCXBDSA-N 394.902 -0.196 0 40 GBAB COCC(=O)N[C@@H]1CN(Cc2ccc(OCCN(C)C)c(OC)c2)C[C@H]1O 257267141 MGCKIJCECOLWBF-HZPDHXFCSA-N 381.473 -0.057 0 40 GBAB Cn1nccc1C(=O)N1CC[C@]2(C1)Cn1c(nn(CC3CC3)c(=O)c1=O)CO2 306140043 UIDBWCQZLXOHMF-SFHVURJKSA-N 386.412 -0.636 0 40 GBAB CCc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575421537 RDUKPTALMPDYEF-CHWSQXEVSA-N 377.440 -0.518 0 40 GBAB O=C(CN1CCN(Cc2cnc(C3CC3)o2)CC1)N[C@H]1CCS(=O)(=O)C1 585123896 LLTDDLSXEQYIGH-AWEZNQCLSA-N 382.486 -0.027 0 40 GBAB CC(C)(C)OC(=O)[C@@H]1CCON1[C@@H]1O[C@H]([C@H](O)CO)[C@H]2OC(C)(C)O[C@@H]21 5518813 HBSJFQZPUOSZSE-BPKMXRTBSA-N 375.418 -0.068 0 40 GBAB O=C(CSc1nnnn1-c1ccccc1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 9633593 UMGQQXKHEPTLAA-SNVBAGLBSA-N 396.454 -0.233 0 40 GBAB CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 13301170 POOQFLLMEIHRRF-LEOABGAYSA-N 375.374 -0.321 0 40 GBAB Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 23115137 IJEHLCODVPZNMO-UHFFFAOYSA-N 398.467 -0.404 0 40 GBAB CC(C)(CNC(=O)CN1CCC(CS(N)(=O)=O)CC1)N1CCOCC1 89761744 PFYZHUDDJABKFD-UHFFFAOYSA-N 376.523 -0.786 0 40 GBAB Cc1ccncc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242986 USEBEIXZIPVKSD-HNNXBMFYSA-N 395.481 -0.270 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(C)cc1 4338576 QSGAHSGAWZJFIE-OAHLLOKOSA-N 399.469 -0.389 0 40 GBAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1 6847058 ABKPBLXBBZXJOP-LLVKDONJSA-N 379.394 -0.757 0 40 GBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)[C@H]2SC1 8927232 IXUSDMGLUJZNFO-BXUZGUMPSA-N 386.382 -0.457 0 40 GBAB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@@H]1O 16916008 YAYUJIUPYQEMDW-YRCUVVFSSA-N 388.178 -0.647 0 40 GBAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)C1=O 35326161 RGQQVEPEHCIGMB-LJQANCHMSA-N 391.472 -0.527 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)Nc1cncnc1-n1cccn1)c(=O)n2C 84331840 ZNNQYHJXTMRRPW-UHFFFAOYSA-N 381.356 -0.952 0 40 GBAB Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCOCC3)[C@@H](O)[C@H]2O1 225520323 SDRDOFLFUJSTNW-HIBCTMLNSA-N 394.472 -0.519 0 40 GBAB biogenic,in-vitro COC(=O)C1CCN(C(=O)CCC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 20427566 YIURURHATHYYNR-UHFFFAOYSA-N 389.474 -0.718 0 40 GBAB C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1 7172816 LULFGPXUSRWCHP-QWRGUYRKSA-N 393.421 -0.218 0 40 GBAB COc1cc2[nH]c(O)c(C(=O)NCCN3CCNCC3)c(=O)c2cc1OC 19999171 QMGMUOGPVCCFCI-UHFFFAOYSA-N 376.413 -0.114 0 40 GBAB Cn1c(=O)c2[nH]c(N3CCN(CCOC(=O)C4CC4)CC3)nc2n(C)c1=O 54263478 SESSTLWDAAUCPO-UHFFFAOYSA-N 376.417 -0.965 0 40 GBAB NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2n[nH]cc2C(=O)O)CC1 77200441 GNONFQDQUXXSQQ-UHFFFAOYSA-N 385.446 -0.398 0 40 GBAB CCc1n[nH]c(C(=O)N2CCOC[C@](O)(CNC(=O)c3cnccn3)C2)c1C 257230101 GAVLFHPKOHATCP-SFHVURJKSA-N 388.428 -0.296 0 40 GBAB CNC(=O)[C@H]1CN(C(=O)CCNS(=O)(=O)c2ccc(OC)cc2)CCN1C 257336271 YNSLZTNYUHOFFQ-OAHLLOKOSA-N 398.485 -0.748 0 40 GBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O 575425056 DMCZNOJZMLLDBA-QWRGUYRKSA-N 378.428 -0.910 0 40 GBAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(N)=O)CC2)cc1 6084776 YMKDYUHVYYDPAZ-LBPRGKRZSA-N 384.458 -0.025 0 40 GBAB O=C(CN1C(=O)CCC1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 7884142 GCMULLILEMEFLO-UHFFFAOYSA-N 379.438 -0.190 0 40 GBAB COCCN(Cc1ccco1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 25094648 WRFMBLSIEAPSMQ-UHFFFAOYSA-N 375.385 -0.298 0 40 GBAB Cc1cc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)c(C)o1 1615122096 PRYDCZXUUSFFPO-RJZRQDKASA-N 379.369 -0.922 0 40 GBAB O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCOCC1 22769378 WLJDWUWINLEUDG-OAHLLOKOSA-N 380.445 -0.783 0 40 GBAB CCCCNC(=O)CN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 28009941 LCJWDRAZSJWLAX-UHFFFAOYSA-N 388.534 -0.282 0 40 GBAB CNC(=O)[C@@H](NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)c1ccccc1 57984711 WYWAYCNWFAKSOM-AWEZNQCLSA-N 381.392 -0.151 0 40 GBAB CNC(=O)[C@@]12CCC3(CCN(S(C)(=O)=O)CC3)[C@@H]1CN(S(C)(=O)=O)C2 96143728 BECKLBFGCALANU-SWLSCSKDSA-N 393.531 -0.554 0 40 GBAB COCCOc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)COC)C2)ccc1OC 257305037 SOEIOBHOHILRRG-MJGOQNOKSA-N 398.456 -0.609 0 40 GBAB C[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 390823135 TZWKSYAJPCSFML-SQQIUAQRSA-N 390.487 -0.964 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c(C)c1 575424065 JXOVOIWBADFJMD-KGLIPLIRSA-N 377.484 -0.166 0 40 GBAB CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccc3c(c2)nnn3C)CCO1 681944167 UNBQAVNSURUISF-ZDUSSCGKSA-N 375.385 -0.258 0 40 GBAB OCN(CO)c1nc(CCC(Cl)(Cl)Cl)nc(N(CO)CO)n1 1871640 IFNBNZSJCBHMBZ-UHFFFAOYSA-N 376.628 -0.414 0 40 GBAB C[C@@H](O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 10219657 PNDNJRADRWPAPD-SNVBAGLBSA-N 378.410 -0.264 0 40 GBAB COCCNS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 31772718 LTUFZYMYPLKBEY-ZDUSSCGKSA-N 397.496 -0.428 0 40 GBAB CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1=O 61253923 QOCXLFKFMSZLFN-KRWDZBQOSA-N 387.352 -0.168 0 40 GBAB CC(=O)N1CCC(N[C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)CC1 77264601 RJNXIZVEXKDHRX-KURKYZTESA-N 397.497 -0.306 0 40 GBAB biogenic,in-vitro C[C@H](C(=O)N1CCN(S(=O)(=O)C2CC2)CC1)n1nc2c(cc1=O)CCC2 585150114 BBCWISDGNXSIJA-GFCCVEGCSA-N 380.470 -0.071 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1C(N)=O 12736310 JWVWQXQUCJZAID-UHFFFAOYSA-N 377.426 -0.334 0 40 GBAB CN1CCN(C[C@H]2CC3(CCN(C(=O)c4ncnn4C)CC3)CO2)CC1=O 585104533 PWZHNCIVBQNROU-CQSZACIVSA-N 376.461 -0.400 0 40 GBAB CN(C)S(=O)(=O)N1CCOC[C@]2(CC[C@H](CNC(=O)c3ccnnc3)O2)C1 2055794365 QFXLBTIVPBAGFA-ZBFHGGJFSA-N 399.473 -0.737 0 40 GBAB CC(=O)O[C@@H]1[C@@H](n2ncc(=S)[nH]c2=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2132625 NZFFGFFXGOVKBU-XEZLXBQYSA-N 387.370 -0.375 0 40 GBAB biogenic CC(=O)NCCNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11906006 DOVRXDSXQZOQIT-UHFFFAOYSA-N 389.455 -0.524 0 40 GBAB CCCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)n[nH]c1=O 16049604 PPNQIKSHFGRXRZ-UHFFFAOYSA-N 382.446 -0.191 0 40 GBAB O=C(COc1coc(CN2CCOCC2)cc1=O)N[C@H]1CCS(=O)(=O)C1 79475352 QOLLFFDSQKJRGT-LBPRGKRZSA-N 386.426 -0.846 0 40 GBAB C[C@@]1(O)CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1n1ccc(O)nc1=O 257222010 DRNIRWKDSYDQDF-QMTMVMCOSA-N 388.424 -0.251 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CC(=O)O 12443287 YAFMECPVMLMNLA-UHFFFAOYSA-N 384.396 -0.166 0 40 GBAB CC(=O)Nc1cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)ccc1F 79111877 SWPOBWAGMGPGQT-SNVBAGLBSA-N 384.389 -0.885 0 40 GBAB O=c1ccc(-n2cncn2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCO2 96025228 OHQCLURVCZDSRR-UHFFFAOYSA-N 388.409 -0.263 0 40 GBAB O=C(c1cc(N2CCOCC2)ncn1)N1CCN(S(=O)(=O)C2CC2)CC1 238931657 VDGJOKBJKRUQIU-UHFFFAOYSA-N 381.458 -0.437 0 40 GBAB CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1 579968408 VVJKPHCDWVAGRM-STQMWFEESA-N 390.483 -0.102 0 40 GBAB CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)N[C@H]2CCc3c(nnn3C)C2)C1 654563765 QJXSAKIOUKTPSF-NWDGAFQWSA-N 385.494 -0.758 0 40 GBAB CCCn1c(SCC(=O)NCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C 6162556 LWXFURNQYZZCIM-UHFFFAOYSA-N 397.457 -0.385 0 40 GBAB CCn1c(N)c(C(=O)CN2CCN(c3nc(C)cs3)CC2)c(=O)[nH]c1=O 69950510 KVCVTVNPOUAFET-UHFFFAOYSA-N 378.458 -0.091 0 40 GBAB CC(C)S(=O)(=O)N1CCN(C(=O)Cn2c(O)nc3ccccc3c2=O)CC1 524735521 HTKKZZPRCRHJFN-UHFFFAOYSA-N 394.453 -0.016 0 40 GBAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N1CCC2(CC1)OCCO2 9530696 PYGDYTQIDCRCDL-UHFFFAOYSA-N 386.408 -0.053 0 40 GBAB CCCn1c(=O)c2c(nc3n2CC(C)=NN3CCN2CCOCC2)n(C)c1=O 22615610 VBNZKQZEMFRNSC-UHFFFAOYSA-N 389.460 -0.165 0 40 GBAB O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2cccnc2-n2cncn2)CC1 58310354 GOQHHBUHYFQMBR-UHFFFAOYSA-N 379.380 -0.051 0 40 GBAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1 96224263 CJPQMPGPWYVDJM-JSGCOSHPSA-N 395.437 -0.191 0 40 GBAB COc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1 575424868 BWTNMKDDOIXMQX-VXGBXAGGSA-N 379.456 -0.774 0 40 GBAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(n2nccn2)C1 1849190288 UQSTZILINWHYPO-UHFFFAOYSA-N 377.426 -0.004 0 40 GBAB O=C(CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1)NC1CC1 36384136 GVRLRPCJTHDQGK-UHFFFAOYSA-N 379.442 -0.559 0 40 GBAB Cc1nnnn1-c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 72403340 ZSDVMKXUPLWLCT-INIZCTEOSA-N 390.469 -0.084 0 40 GBAB Cn1cc([C@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)CCO2)cn1 97012673 NGZHACJSJGBWNT-CQSZACIVSA-N 391.409 -0.288 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1C 575426206 OOHWLUQERVXYIM-NWDGAFQWSA-N 377.440 -0.138 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@@H](O)COc1ccccc1 13151834 YZJVBCDZMXQEEV-LLVKDONJSA-N 392.437 -0.052 0 40 GBAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 13691158 QGIHIHQFOVYTEM-LLVKDONJSA-N 392.437 -0.725 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20548425 WJAWSOJHTWSPNI-GNTLTTKYSA-N 390.371 -0.932 0 40 GBAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O 257210979 BWXYJBUBZQYDKO-IDMWTJEOSA-N 383.401 -0.619 0 40 GBAB CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3nccs3)C2)C1 514290308 WZUZBSXKFCPWSW-LSDHHAIUSA-N 393.513 -0.499 0 40 GBAB biogenic,in-vitro Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5cnn(C)c5)C[C@H]4C3)nn12 1888903911 VRYHRSUHVILOAE-BETUJISGSA-N 388.457 -0.077 0 40 GBAB OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@H]1O 4758493 UNZAHOOMFIAZES-PERBPWGJSA-N 378.126 -0.958 0 40 GBAB CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 40062351 REFCDBHHZVWTGT-KFWWJZLASA-N 376.523 -0.127 0 40 GBAB O=C(CN1C(=O)CCC1=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 70933276 SYQAHOMKBLOYEZ-UHFFFAOYSA-N 394.453 -0.253 0 40 GBAB C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500869 QFTPTUOKFIIFJH-VXDPPCEFSA-N 388.457 -0.496 0 40 GBAB endogenous,in-man Cn1cc([C@@H](NC(=O)N2CCOC[C@H]2CNS(C)(=O)=O)C(F)(F)F)cn1 626539103 CLSYQBIBIGYFDF-GHMZBOCLSA-N 399.395 -0.017 0 40 GBAB CC(=O)CC1=C(C(=O)O)N2C([O])=C(NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 1560406709 NOFBUNYTSCACCK-YMTOWFKASA-N 398.417 -0.009 0 40 GBAB CCS[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(SC)ncnc21 5350813 FSUNBVQITZWPQR-JSCYOIMZSA-N 390.487 -0.764 0 40 GBAB CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(N(C)C)cc2)[C@@H](O)[C@H]1O 8624261 IEZVFRFICQGAIY-CIRFHOKZSA-N 379.457 -0.114 0 40 GBAB biogenic,in-vitro COCCNC(=O)c1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 33330786 LRHZRIJLHIDICM-UHFFFAOYSA-N 382.398 -0.451 0 40 GBAB COc1ncnc(N(C)C)c1NC(=O)C(=O)NC[C@H](c1cnn(C)c1)N(C)C 89755245 WORHMFDONNTTEH-GFCCVEGCSA-N 390.448 -0.358 0 40 GBAB COC(=O)[C@]1(Sc2ccccc2)C[C@@H]2OC(=O)N[C@@H]2[C@H]([C@H](O)[C@H](O)CO)O1 96029559 PWTWMNLOCAQKPJ-QKWUCUBZSA-N 399.421 -0.372 0 40 GBAB CN(C)S(=O)(=O)N1CCO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21 96248731 UAOCXDXSUKDHRR-KGLIPLIRSA-N 375.472 -0.433 0 40 GBAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1 97046586 PQRCXQRTFOHUTH-UHFFFAOYSA-N 396.513 -0.126 0 40 GBAB C[C@H]1CN(C(=O)c2ccc(C[C@H]3CC(=O)NC3=O)cc2)CCN1S(C)(=O)=O 101973644 DMURLGYNZLFYTQ-WFASDCNBSA-N 393.465 -0.002 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1C 575426207 OOHWLUQERVXYIM-RYUDHWBXSA-N 377.440 -0.138 0 40 GBAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(c3ncccn3)C2)C1 585101350 ZSOHXLYSRGIYSG-MLGOLLRUSA-N 379.442 -0.105 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 4569490 MKVRSUQOZAKIGG-LLVKDONJSA-N 375.472 -0.220 0 40 GBAB COCCNC(=O)NC(=O)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1 30197389 ILALBBVLZZMEFM-UHFFFAOYSA-N 380.420 -0.015 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 36644240 SKJOMNNMZRQLLM-QOFRNUMZSA-N 394.340 -0.557 0 40 GBAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCO 96034834 JMPJDHGWKSPEEE-KCQAQPDRSA-N 375.491 -0.146 0 40 GBAB Nc1nc(O)c2nc(NCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 105370126 NFPWPUKNJIRZPK-CKRXIKOQSA-N 388.384 -0.662 0 40 GBAB Cn1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)ccc21 257260507 LDEGVXDVACEAGF-STQMWFEESA-N 393.411 -0.065 0 40 GBAB O=c1nc(S)c(SCc2ccccc2)nn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 6575177 CTNAJLAPTMXBMN-ICUOPCATSA-N 383.451 -0.169 0 40 GBAB N=C(NCCC[C@@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O)N[N+](=O)[O-] 8994659 VENFEWYFHNCMEV-LLVKDONJSA-N 380.361 -0.928 0 40 GBAB biogenic Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3ccc(=O)[nH]c3=O)n2)n1 77196948 HEQFBHOPLSLLDU-UHFFFAOYSA-N 399.411 -0.898 0 40 GBAB C[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@@H](C)[C@@H]12 390823136 TZWKSYAJPCSFML-WYCDGMCDSA-N 390.487 -0.964 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O 5944260 JWLGIVOTYIFNMS-UHFFFAOYSA-N 397.185 -0.137 0 40 GBAB C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1 7172814 LULFGPXUSRWCHP-WDEREUQCSA-N 393.421 -0.218 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)c(C)c1 575424066 JXOVOIWBADFJMD-UONOGXRCSA-N 377.484 -0.166 0 40 GBAB C[C@@H](NC(=O)N1CCC[C@](O)(CC(=O)N(C)C)C1)C1(S(C)(=O)=O)CC1 644502757 PASPXASLEFVCJK-DOMZBBRYSA-N 375.491 -0.033 0 40 GBAB CN1CCN(C(=O)[C@H]2CN(C(=O)CC3(O)CCC3)Cc3ncnn3C2)CC1 1614932971 CMUFUFSFRDSXQH-AWEZNQCLSA-N 376.461 -0.684 0 40 GBAB O=C(Cc1cccnc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2 2332242992 BCEHKSIWIQIZOY-AWEZNQCLSA-N 377.426 -0.690 0 40 GBAB O=c1nc(NCCc2c[nH]c3ccccc23)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5496488 NMRIMMKZSBFTKW-HPBDAGMYSA-N 386.408 -0.009 0 40 GBAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCO 96034833 JMPJDHGWKSPEEE-VNHYZAJKSA-N 375.491 -0.146 0 40 GBAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)OC)[C@H]4C(=O)NCCN4[C@H]3C2=O)cc1 103102446 FRPDLBDJRCTWPR-LJISPDSOSA-N 387.392 -0.454 0 40 GBAB C[C@H](/C=C/[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500805 MRPDHXXPDCVBPQ-JEMXDLCFSA-N 390.473 -0.704 0 40 GBAB endogenous,in-man O=C([C@H]1CCNCC1(F)F)N1CCN(S(=O)(=O)Cc2ccon2)CC1 564834667 VSNISBKPUYEFDQ-GFCCVEGCSA-N 378.401 -0.107 0 40 GBAB CS(=O)(=O)CC(=O)N1CCC(C(=O)NCC(F)(F)F)(n2cccn2)CC1 2055782073 HKMVAVBGCGRCKA-UHFFFAOYSA-N 396.391 -0.076 0 40 GBAB Cn1c(=O)c2[nH]c(N3CCN(C(=S)NC4CCCC4)CC3)nc2n(C)c1=O 4818393 YUGSDQBYXGXCMT-UHFFFAOYSA-N 391.501 -0.101 0 40 GBAB Cc1nn(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 8884255 JFMUNQFWKRRADL-AWEZNQCLSA-N 392.503 -0.556 0 40 GBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)[C@H](C)NC(=O)c2ccoc2)C[C@@H](C)O1 105778943 NGXOZXQHDWKTFA-XQQFMLRXSA-N 387.458 -0.047 0 40 GBAB O=C(Cc1cccnc1)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332243100 JILSPUFXHRFVQN-INIZCTEOSA-N 395.481 -0.649 0 40 GBAB O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(c2cc3c(nn2)CCCC3)CC1 225789784 LOJNHPFHCBBJJN-UHFFFAOYSA-N 384.440 -0.056 0 40 GBAB C[C@@]1(O)C[C@H](O)CN(C(=O)CCCCN)C[C@H]1n1cnc2c(N)nc(N)nc21 257250139 JLEIFLMYOOJCQJ-WVQJBOLRSA-N 392.464 -0.995 0 40 GBAB COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 5615258 ZTPHBOCLTPHZHP-QRKAXHLRSA-N 375.278 -0.555 0 40 GBAB Cn1c(=O)c2c(ncn2[C@@H](C(=O)N2CCOCC2)c2ccccc2)n(C)c1=O 6929247 HGYYWAGEDHLQHK-CQSZACIVSA-N 383.408 -0.118 0 40 GBAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)CSc3nnnn3C)C2=O)cc1 12785355 KQIXPAAHZCQGOR-HNNXBMFYSA-N 391.413 -0.191 0 40 GBAB CN1CCO[C@H](C(=O)Nc2cc(CNC(=O)[C@H]3CN(C)CCO3)ccn2)C1 96013652 OXPHFVWONVJMRD-CABCVRRESA-N 377.445 -0.703 0 40 GBAB CNC(=O)[C@@H]1CN(C(=O)CNS(C)(=O)=O)CCN1CCc1ccccc1 257263665 LQYHHBNEWYBUCX-HNNXBMFYSA-N 382.486 -0.963 0 40 GBAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCN1CCc1ccccc1 257276808 NVEZFXRWHMOYRC-KRWDZBQOSA-N 383.452 -0.105 0 40 GBAB O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 38238855 JFDNMLUPLXZXGV-NQDSTNDLSA-N 388.413 -0.791 0 40 GBAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@H](Cc1cn(CCF)nn1)C(=O)NS(C)(=O)=O 585139201 RRPPJMKHZSGNQU-SNVBAGLBSA-N 379.414 -0.241 0 40 GBAB CCN(CC(=O)N1CCNC1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8994021 NAMQUUNAXONSGE-UHFFFAOYSA-N 386.412 -0.455 0 40 GBAB CN(C(=O)Cn1ncc2ccccc2c1=O)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257213231 CGRSSIBLYPWCQK-GPMSIDNRSA-N 399.451 -0.821 0 40 GBAB CC(=O)O[C@H]1CO[C@H](n2ncc(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O 6143107 WWNGRXMBPRJWRM-SQNXGDPESA-N 387.370 -0.375 0 40 GBAB CC(=O)O[C@H]1CO[C@H](n2cnc3c(O)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8649538 OSLVTKNFFKDJGF-XQCUEUFKSA-N 394.340 -0.144 0 40 GBAB CCNC(=O)NC(=O)CN1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 15401607 GMCVMWZONDOPNX-UHFFFAOYSA-N 396.469 -0.084 0 40 GBAB Cc1ccc(S(=O)(=O)NC2CN(Cc3cn(C)c(=O)n(C)c3=O)C2)cc1 571978502 QNALUGJNYUCBTO-UHFFFAOYSA-N 378.454 -0.445 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)N(C)C 575422615 NOPULVMZMIORQY-VXGBXAGGSA-N 378.472 -0.371 0 40 GBAB NC(=O)[C@@H]1CN(C(=O)Cn2nnn(-c3ccccc3)c2=O)c2ccccc2O1 11296032 SRDVSWZFRQQVLA-HNNXBMFYSA-N 380.364 -0.292 0 40 GBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3nccnc3N)CC2)C[C@H](C)O1 40087201 BXBDNBCUFYSWLA-RYUDHWBXSA-N 384.462 -0.829 0 40 GBAB CN1CCN(C[C@H]2CC[C@]3(COCCN(C(=O)c4ncn(C)n4)C3)O2)CC1 1565554313 XHMFKRTWKQGCFL-QAPCUYQASA-N 378.477 -0.547 0 40 GBAB CN(C)CCn1nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)c2cccnc21 19583198 QXNCBZIZKFXHHM-CYBMUJFWSA-N 394.501 -0.142 0 40 GBAB COCCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20548443 ZDWZIKLQEKLNDS-NFWAQSGPSA-N 386.408 -0.681 0 40 GBAB CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 20555900 ZYJMCDDHTVSKQQ-INIZCTEOSA-N 391.447 -0.271 0 40 GBAB O=CN1CCN(C(=O)c2ccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)CC1 32091416 BHUFROGTCCRUSV-HNNXBMFYSA-N 394.453 -0.091 0 40 GBAB O=C(COc1ncccn1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224330513 QZJNFMPJUVZVGK-UHFFFAOYSA-N 385.428 -0.169 0 40 GBAB CC(=O)N1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)[C@H](C(=O)N(C)C)C1 257326125 WVXQCSGRVSHNSG-INIZCTEOSA-N 395.481 -0.220 0 40 GBAB O=C(O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CCN(c2ccc(F)cc2)C1=O 643432499 SHWALUFGMFZTGY-STQMWFEESA-N 384.385 -0.111 0 40 GBAB Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5nccn5C)C[C@H]4C3)nn12 1888903866 DTWCFDGHBZEYOO-BETUJISGSA-N 388.457 -0.077 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)c2cnc3n(c2=O)CCS3)cc1 4089010 JIPSGBPQKBAKFW-UHFFFAOYSA-N 380.451 -0.031 0 40 GBAB NS(=O)(=O)c1ccc(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 7988506 OPNUUUZLYDXHLP-UHFFFAOYSA-N 388.405 -0.346 0 40 GBAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCCOCCO)c3=O)cc1 12234063 AORLQWIVZCXFCO-UHFFFAOYSA-N 389.412 -0.073 0 40 GBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13425098 LPTITAGPBXDDGR-QRJUGERDSA-N 390.341 -0.367 0 40 GBAB Cn1c(NC[C@@H](O)CO)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 13739077 XIAXFLRUNCMZHY-GFCCVEGCSA-N 393.831 -0.100 0 40 GBAB Cc1cccn2c(=O)cc(CN3C(=O)N[C@@H](CCS(C)(=O)=O)C3=O)nc12 40068605 XOJIUBUZOLHESR-LBPRGKRZSA-N 378.410 -0.142 0 40 GBAB COc1ccc2c(C)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(=O)oc2c1 8879484 AMBFLIPUZQEWBV-KBPBESRZSA-N 381.406 -0.073 0 40 GBAB biogenic COCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022107 DIQKBRZOZFXDEA-MAUHSQPMSA-N 377.372 -0.427 0 40 GBAB Nc1ccn([C@@H]2CS[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1 38836361 AAHOBGDTTMOZKD-NKWVEPMBSA-N 389.219 -0.360 0 40 GBAB in-man CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C 216307393 PEEDDTLUTOOVLG-BIGJJFBESA-N 385.394 -0.515 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(c3ncccn3)C2)C1 585101349 ZSOHXLYSRGIYSG-LRDDRELGSA-N 379.442 -0.105 0 40 GBAB COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(S(C)(=O)=O)CC1 24368821 KURYKGMKTJKNQX-UHFFFAOYSA-N 386.426 -0.036 0 40 GBAB COc1ccc(C(=O)CN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC 575422501 LOVUSVHAZQAZJK-YPMHNXCESA-N 387.410 -0.569 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N([C@H]1CS(=O)(=O)C[C@H]1O)N(C)C 575426299 QTOFGVRDROPHJK-NWDGAFQWSA-N 392.455 -0.682 0 40 GBAB COC[C@H]1CC2(CCN(C(=O)CCS(C)(=O)=O)CC2)CN1S(C)(=O)=O 1565542699 WCHXJTUMZOTJCD-CYBMUJFWSA-N 396.531 -0.290 0 40 GBAB COCCN1C[C@H]2C(=O)N(C)C3(CCN(C(=O)c4ncn(C)n4)CC3)[C@@H]2C1 1565552748 VTUWMGODVWQDAU-ZIAGYGMSSA-N 376.461 -0.544 0 40 GBAB CCN1C[C@@H](C(=O)N2CCN(c3nccn(C)c3=O)CC2)[C@H](c2cn(C)cn2)C1 1614995597 FAMGAUOJVIZXAC-HZPDHXFCSA-N 399.499 -0.102 0 40 GBAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)N[C@@H]1CCS(=O)(=O)C1 3349579 GXBUVLRPDIOUBT-KGLIPLIRSA-N 379.438 -0.157 0 40 GBAB O=C(O)CCC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1 9418335 WVIYHUYRFMSGKF-UHFFFAOYSA-N 385.442 -0.063 0 40 GBAB CC(C)(C)NC(=O)CN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 22691403 ICFFXPDFMHMUKI-UHFFFAOYSA-N 388.534 -0.283 0 40 GBAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C1=O 225387634 RXARIXFGNUFQCN-SJORKVTESA-N 399.447 -0.815 0 40 GBAB biogenic,in-vitro NCCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(O)nc3=O)C2)c1 257235488 GYBLYVINXLRXKG-ZIAGYGMSSA-N 378.360 -0.517 0 40 GBAB O=C(NC[C@]1(O)COCCN(C(=O)CCN2CCCCC2)C1)c1cc[nH]n1 257254347 KCRMWZBGWBLHMQ-GOSISDBHSA-N 379.461 -0.395 0 40 GBAB CC1=NN(CC(N)=O)c2nc3c(c(=O)n(Cc4cccc(C)c4)c(=O)n3C)n2C1 10387147 WNYRBFHHFZOQCG-UHFFFAOYSA-N 395.423 -0.065 0 40 GBAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(CCNS(C)(=O)=O)s1 21762152 FHRLYUTYOFOFKN-QMMMGPOBSA-N 377.444 -0.159 0 40 GBAB CCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C 22920563 UTWLNMRFFSMRAA-UHFFFAOYSA-N 392.504 -0.266 0 40 GBAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)cc1 257202017 AKDMDLVNNIBVOB-INIZCTEOSA-N 396.513 -0.242 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575423439 QEKCKSHHXJFLOJ-NWDGAFQWSA-N 377.440 -0.463 0 40 GBAB COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1C(C)C 2332242209 RTZJGRDLUFLDFI-KKUMJFAQSA-N 383.493 -0.481 0 40 GBAB Cc1cccn2cc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)nc12 19660400 JRSMWIIIJCANRY-UHFFFAOYSA-N 393.469 -0.022 0 40 GBAB CC(C)CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C(C)C 2332242210 RWWOAWNFCJFQCS-KKUMJFAQSA-N 388.534 -0.383 0 40 GBAB CS(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12 96263124 GRVQJEVYRIFDJC-CYBMUJFWSA-N 384.458 -0.609 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@H]1O 242400320 AUEVUAPYHDXNFK-XGJKELJWSA-N 399.421 -0.206 0 40 GBAB NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc2ccccc2c1 575421653 KNTZUBJQDOUXFN-HZPDHXFCSA-N 384.479 -0.053 0 40 GBAB CN(C)C(=O)CN1CCOCC2(CCN(C(=O)Cc3ccn(C)n3)CC2)C1 585102476 WHRUEPITIOGZJD-UHFFFAOYSA-N 377.489 -0.008 0 40 GBAB CNCc1cn(C[C@H]2O[C@@H](CC(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]2O)nn1 8643706 UAXYWDNORYTWDA-OGWHTMIXSA-N 389.456 -0.465 0 40 GBAB biogenic,in-vitro CNC(=O)NC(=O)CN1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 12556262 MTHHYAHEQWBIRR-UHFFFAOYSA-N 382.442 -0.474 0 40 GBAB CCNC(=O)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 14085038 MDNPCSBBUNYPAA-CQSZACIVSA-N 389.522 -0.041 0 40 GBAB Cc1n[nH]c(C)c1S(=O)(=O)NCc1nc(N(C)C)nc(N2CCOCC2)n1 575607505 OCUUWUUCWNVPPL-UHFFFAOYSA-N 396.477 -0.407 0 40 GBAB CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1CC1CC1 2332242141 JYIAQWRSOFOWNY-KKUMJFAQSA-N 386.518 -0.629 0 40 GBAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)CC(=O)N1CCOCC1)C2=O 7473576 WNLXAOOFTVMIAI-UGSOOPFHSA-N 380.445 -0.196 0 40 GBAB COc1ccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N2CCOCC2)cc1 20464725 FKWBBEDTANSSGZ-YYIAUSFCSA-N 381.429 -0.362 0 40 GBAB biogenic,in-vitro Cn1cnc(C(=O)N2CCN3CCn4c(C(=O)NC5CCC5)nnc4[C@H]3C2)n1 585109852 AXAIGUSCAGIWAT-GFCCVEGCSA-N 385.432 -0.798 0 40 GBAB O=C(CC1(O)CCC1)N1CCOC[C@]2(C1)CN(c1cncnc1)C(=O)CO2 1614937520 NYWXOMAIQATRBN-SFHVURJKSA-N 376.413 -0.258 0 40 GBAB Cn1ccnc1[C@@]1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O 1616035001 JGFOJRGGSUGNGI-MRXNPFEDSA-N 386.393 -0.212 0 40 GBAB COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C2(C)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)C12C 18033691 HRMSHTCEPBXNME-GSWTVSEOSA-N 398.364 -0.679 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)N2CC(Oc3nccs3)C2)n(C)c1=O 206920651 IMSCIRSBLNPMLG-UHFFFAOYSA-N 376.398 -0.820 0 40 GBAB CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cnc[nH]2)[C@@H](O)[C@@H]1O 257204551 AVDIKKQRCBWZMR-WGEPELCKSA-N 386.416 -0.529 0 40 GBAB C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N1CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C1 263464066 WGISEGPDJMLAJX-SFTQSGBHSA-N 378.447 -0.627 0 40 GBAB Nc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 5395601 XVCLWWVXSSFVJE-XZBIERFOSA-N 386.412 -0.325 0 40 GBAB Cn1cnn(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O 95442523 XAUZRWRAQQEDNH-UHFFFAOYSA-N 381.414 -0.759 0 40 GBAB CC(=O)Nc1cc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(Br)n1 4774178 FMSVOXHOGHKJCB-LXOIKGMDSA-N 387.190 -0.236 0 40 GBAB CS(=O)(=O)NC1CCN(C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1 9853395 DYUDWPHAPWTLKF-UHFFFAOYSA-N 380.426 -0.770 0 40 GBAB CCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)n1 17080539 FGRNLULJPLYTBF-ABAIWWIYSA-N 394.409 -0.182 0 40 GBAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)nc1 58152906 MMLVFNYSKAFVED-UHFFFAOYSA-N 381.414 -0.905 0 40 GBAB O=C(NC[C@]1(O)COCCN(C(=O)c2ccc3[nH]nnc3c2)C1)c1ccccn1 257261392 LHCUBJUSHHQVNX-LJQANCHMSA-N 396.407 -0.014 0 40 GBAB COCCC(=O)N1CCC(c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)CC1 19593112 JLCUMOKPPDPVGF-UHFFFAOYSA-N 398.485 -0.170 0 40 GBAB CCCn1c(N)c(C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(=O)[nH]c1=O 34874271 RQJHBXFBIYWXED-UHFFFAOYSA-N 389.412 -0.238 0 40 GBAB COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCO)C(=O)[C@@H]1C2 12902571 NSNQPBNQFCOJTJ-ZDUSSCGKSA-N 377.397 -0.109 0 40 GBAB biogenic Cc1ccccc1OC[C@@H](O)Cn1c(NCCN)nc2c1c(O)nc(=O)n2C 19929693 DYRRUZYFJOLZTR-LBPRGKRZSA-N 388.428 -0.045 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1 35278876 IPAOTOCNTQAPNE-UHFFFAOYSA-N 394.497 -0.453 0 40 GBAB Cn1cnc(S(=O)(=O)N2CC3(CC[C@@H](CNS(C)(=O)=O)CO3)C2)c1 585105245 RKWWQQBZPIRGEP-NSHDSACASA-N 378.476 -0.861 0 40 GBAB CCN1C(=O)[C@H]2CN(C(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)CCN2C1=O 680631670 BRZVOLAVFQBONN-CQSZACIVSA-N 384.396 -0.321 0 40 GBAB CN(C)C(=O)CN1CCOC[C@@]2(C1)CN(C(=O)CCc1ccc[nH]1)CCO2 1565548797 JVZUZDTUNNRVFA-LJQANCHMSA-N 378.473 -0.035 0 40 GBAB C[C@H]1CN(C(=O)c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)CCN1S(C)(=O)=O 95463738 DMURLGYNZLFYTQ-SWLSCSKDSA-N 393.465 -0.002 0 40 GBAB COCCN(C)S(=O)(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2 108455591 IKELMTJPPHKQQW-DLBZAZTESA-N 396.513 -0.002 0 40 GBAB O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 604381851 RMOUJQJTJOFEKE-SZVRAQGESA-N 388.486 -0.939 0 40 GBAB biogenic,in-vitro Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCCCN1CCOCC1 11928148 NABZKLVYVOZSBT-UHFFFAOYSA-N 392.504 -0.582 0 40 GBAB COc1cc([C@@H]2C(S(C)(=O)=O)=C(O)C(=O)N2CCNCCO)ccc1O 35323654 HTGLMBXQQYDLIW-CYBMUJFWSA-N 386.426 -0.320 0 40 GBAB O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)[C@H]12 247875312 STROWOOGLVSFQM-SEENUSPMSA-N 392.360 -0.644 0 40 GBAB Nc1ncnc2c1c(I)cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 2516039 WHSIXKUPQCKWBY-RYVZHVEOSA-N 392.153 -0.770 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 4337431 MQHSOSXUKJMALT-CQSZACIVSA-N 385.442 -0.779 0 40 GBAB O=C(NCCO)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 4553928 OOJGLGVSBMOBOB-AWEZNQCLSA-N 383.470 -0.155 0 40 GBAB COC(=O)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11906134 CFEOKBVUOPZYNK-UHFFFAOYSA-N 392.411 -0.787 0 40 GBAB CNC(=O)COc1ccc(S(=O)(=O)NCCC(=O)NCCOC)cc1C 96193164 IWSCCWJUYMNOPQ-UHFFFAOYSA-N 387.458 -0.449 0 40 GBAB CN(C)S(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)NCC1CC1)Cn1ccnc12 96243636 FIXYWVZFWBSDJD-AWEZNQCLSA-N 397.501 -0.094 0 40 GBAB COCCCNC(=O)Cn1nc2n(c1=O)CCN(Cc1ccccc1F)C2=O 98213085 DPZHORZAOZIDOR-UHFFFAOYSA-N 391.403 -0.007 0 40 GBAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCN3CCOCC3)[C@H]4C2=O)no1 106022010 DRLWPJFKCONNJD-JNNRSPCRSA-N 388.424 -0.282 0 40 GBAB CN(C(=O)CCCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257328950 XHSWDEPRSDXGSM-XWCIJXRUSA-N 377.449 -0.750 0 40 GBAB O=C(O)CCOCCOCCOCCOCCOCCOCCOCCO 1542984432 PXUMKMYMVWWYOZ-UHFFFAOYSA-N 398.449 -0.430 0 40 GBAB COC(=O)[C@H](CO)NS(=O)(=O)c1cccc(C(=O)NCC(F)(F)F)c1 95461801 ADSPFACGLLMEPA-JTQLQIEISA-N 384.332 -0.209 0 40 GBAB CO[C@@H]1CN(c2ncc(S(=O)(=O)NCCO)cc2C(F)(F)F)C[C@H]1O 1615053321 NRARNHNZXFDPGC-GHMZBOCLSA-N 385.364 -0.433 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1 12748347 KCYQQCJLOTYWHO-ZDUSSCGKSA-N 396.425 -0.874 0 40 GBAB C[C@@H]1C(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)N1c1ccccc1 12785005 QMDVRWYSPKTVIU-CYBMUJFWSA-N 394.453 -0.053 0 40 GBAB CN(C)S(=O)(=O)Nc1cccc(-n2nnc(C(=O)N3CCOCC3)c2N)c1 33436015 KJBQUCAWVQPOFA-UHFFFAOYSA-N 395.445 -0.460 0 40 GBAB CC(C)CNC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21 69741320 KVDFNPCKGYXIRV-UHFFFAOYSA-N 378.414 -0.562 0 40 GBAB CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NS(C)(=O)=O)cc2)[C@H]1CO 72321299 MRQGIMAFMJGHMK-CZUORRHYSA-N 385.442 -0.593 0 40 GBAB biogenic,in-vitro CN(C)CC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)CC1 96005208 SRWMNLDMPIAIPV-UHFFFAOYSA-N 386.518 -0.577 0 40 GBAB O=C(O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O 643432497 SHWALUFGMFZTGY-OLZOCXBDSA-N 384.385 -0.111 0 40 GBAB COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC 6033746 BKIVDFIYYBJRHT-UHFFFAOYSA-N 387.396 -0.233 0 40 GBAB CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 8777133 JDVRKRRYJHZOHU-NSHDSACASA-N 381.410 -0.456 0 40 GBAB CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)NC3CCCCC3)[C@H]3CO[C@@H]2O3)CC1 12483169 PTMZXWVLGXWZKN-HSFUPAIVSA-N 396.488 -0.364 0 40 GBAB biogenic,in-vitro C[C@]1(C(=O)c2ccccc2N)[C@@H](C(=O)N2CC(O)C2)[C@H]1C(=O)N1CCOCC1 19576054 MPCAVIJQDQQSTA-RZQQEMMASA-N 387.436 -0.234 0 40 GBAB N=c1nc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc(F)cc3)CC2)s[nH]1 651467410 DXZYSKRWDLZFEM-LBPRGKRZSA-N 394.432 -0.471 0 40 GBAB CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12 9431637 VIIXULHATXWUAS-ABAIWWIYSA-N 394.409 -0.182 0 40 GBAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CS(N)(=O)=O)CC2)cc1 32809662 QRNWYELAZZXRIN-UHFFFAOYSA-N 391.471 -0.793 0 40 GBAB Cn1cc(S(=O)(=O)NCCc2nc3c(s2)CCCC3)c(=O)n(C)c1=O 84314117 SGJNRDXHNZJFQC-UHFFFAOYSA-N 384.483 -0.060 0 40 GBAB O=C(C1CCOCC1)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 643913258 NNKPYZLNRIJKNS-QBPKDAKJSA-N 375.462 -0.724 0 40 GBAB NC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 5251063 DCDCHOBLWQQNSB-UHFFFAOYSA-N 390.421 -0.270 0 40 GBAB CNC(=O)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 14085551 SBEMKGWWUYLUKN-CYBMUJFWSA-N 375.495 -0.431 0 40 GBAB COC(=O)C1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 28218568 MURSHLVJUVPVHN-UHFFFAOYSA-N 392.460 -0.066 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)C2CN(C(=O)c3cnccn3)C2)cc1 70841950 NMKYKQVQWNUXCP-UHFFFAOYSA-N 389.437 -0.445 0 40 GBAB O=C(c1csnn1)N1CCOC[C@@]2(C1)CN(c1cncnc1)C(=O)CO2 1565555370 YWZATZDCHKDQLR-OAHLLOKOSA-N 376.398 -0.397 0 40 GBAB C[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCN(CC(=O)N2CCOCC2)CC1 22912319 GSQIFECDBYITFL-HNNXBMFYSA-N 395.504 -0.380 0 40 GBAB O=C(CN1CCOCC1)N1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1 29089523 KZRSFJVXLUNOGT-UHFFFAOYSA-N 398.467 -0.057 0 40 GBAB Cc1cc(CN(C)C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)n[nH]1 585291308 NGBBGHQKVLWJRC-SJORKVTESA-N 380.470 -0.054 0 40 GBAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 6909085 USWJRWYINFOGOA-ZDUSSCGKSA-N 399.407 -0.666 0 40 GBAB COCCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(N(C)C)cc2)[C@@H](O)[C@H]1O 8624586 TZQIZSLOVSUZBO-CIRFHOKZSA-N 395.456 -0.876 0 40 GBAB biogenic,in-vitro Cn1c(=O)c2c(ncn2Cc2nc(N)nc(Nc3ccccc3)n2)n(C)c1=O 12547839 PWVRSQPISKDQDE-UHFFFAOYSA-N 379.384 -0.007 0 40 GBAB CCCn1c(N)c(N(CCOC)C(=O)Cn2c(C)csc2=O)c(=O)[nH]c1=O 12927713 WTRKOBHIJTVIJB-UHFFFAOYSA-N 397.457 -0.260 0 40 GBAB O=C(Cn1cc(Br)c(=O)[nH]c1=O)N1CCN(c2ncccn2)CC1 28645750 URVMPPKLGBHXGW-UHFFFAOYSA-N 395.217 -0.562 0 40 GBAB CN(C)C(=O)C1(Nc2ccnn2C)CCN(C(=O)CCS(C)(=O)=O)CC1 2055746299 LLTHJFJMHXFKOT-UHFFFAOYSA-N 385.490 -0.284 0 40 GBAB Cn1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3216990 BEIXCPYGLYGWGS-UHFFFAOYSA-N 398.470 -0.038 0 40 GBAB C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccco1 9670650 IUEPQIFPXRSLGL-SNVBAGLBSA-N 389.368 -0.725 0 40 GBAB O=C(c1ccco1)N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 16849971 ZBVBLOMXKIEHAQ-UHFFFAOYSA-N 383.426 -0.094 0 40 GBAB CNC(=O)[C@@]12CCC3(CCN(C(=O)COC)CC3)[C@@H]1CN(S(C)(=O)=O)C2 96143725 JPFKCRFRYLBNED-SUMWQHHRSA-N 387.502 -0.341 0 40 GBAB COCC(=O)NC[C@]1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 257199887 ABDPSXLUSUCPIP-CYBMUJFWSA-N 380.323 -0.605 0 40 GBAB CCCCOC(=O)CCc1nc2c(O)nc(=O)n(C)c2n(CC(=O)OC)c1=O 521398889 ZIHYJSJVOYNLSY-UHFFFAOYSA-N 394.384 -0.355 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1 4569489 MKVRSUQOZAKIGG-NSHDSACASA-N 375.472 -0.220 0 40 GBAB C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 5706885 FRTCNMCYVTWWKK-BVGQSLNGSA-N 398.463 -0.021 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8627285 PIVUHZDEQVNROV-FHOOGIDHSA-N 394.340 -0.075 0 40 GBAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c1 13135877 ZWKUNWXSPMQDAF-UHFFFAOYSA-N 396.381 -0.891 0 40 GBAB O=C(COc1ccccc1)NCC(=O)N1CCN(CC(=O)N2CCCC2)CC1 14077563 OHSXOVOHOLZRMC-UHFFFAOYSA-N 388.468 -0.052 0 40 GBAB C[C@@H](Cn1nnn(-c2ccco2)c1=O)NC(=O)C1CCN(S(C)(=O)=O)CC1 19574202 HAMHQZHCZDDCMC-NSHDSACASA-N 398.445 -0.802 0 40 GBAB COC(=O)C[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(C)cc1 31072341 WGBNBLHWTDTIRS-CYBMUJFWSA-N 395.437 -0.025 0 40 GBAB Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)C[C@@H]1CNC(=O)CCCC(=O)O 257344379 ZWYPEBZWDLDHNX-HFOBELJZSA-N 378.389 -0.938 0 40 GBAB CN1CC(=O)N(c2cccnc2)C[C@]12CCN(C(=O)CCS(C)(=O)=O)C2 1614938644 ZBZXDWHYKSXLRO-QGZVFWFLSA-N 380.470 -0.234 0 40 GBAB CN(C)S(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(c3ncccn3)C2)CC1 25210209 MCRWEHQSWITVBU-AWEZNQCLSA-N 382.490 -0.356 0 40 GBAB CCS(=O)(=O)N1CCC(NC(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 29734080 GPCXLYAINRJNPL-UHFFFAOYSA-N 396.535 -0.476 0 40 GBAB COc1cc([C@@H]2C(=O)c3c(c(=O)n(C)c(=O)n3C)C2(O)O)cc(OC)c1OC 40546163 MWBMJLFJSIYWAS-LLVKDONJSA-N 392.364 -0.773 0 40 GBAB Cc1nn(C)c2ncc(S(=O)(=O)N3CCN(C(C)(C)C(N)=O)CC3)cc12 72313107 VXISEEXPVUFVDE-UHFFFAOYSA-N 380.474 -0.153 0 40 GBAB CC(=O)N[C@@H]1[C@H](OC2=C[C@@H]3OC(=O)CC(C)=C3C=C2)O[C@H](CO)[C@@H](O)[C@H]1O 245377526 MENWXWKPIZQEAC-ZACOSQSXSA-N 381.381 -0.968 0 40 GBAB CC(=O)O[C@@H]1CO[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4823845 LJUSHLYDDSZMCI-XNIJJKJLSA-N 393.356 -0.268 0 40 GBAB Cc1cccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)c1 12850760 JHICXTYGNLKUAO-AWEZNQCLSA-N 394.453 -0.184 0 40 GBAB CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 32739580 PLSDDGAOOLRGAL-UHFFFAOYSA-N 375.385 -0.395 0 40 GBAB CCOC(=O)C(=O)Nc1sc(N(CC)C(=O)C(=O)OCC)nc1C(N)=O 36615212 QBFBBOWKQOYANE-UHFFFAOYSA-N 386.386 -0.340 0 40 GBAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(=O)n(CCOC)n2)CC1 49592465 AUCSHGBVUDSZOF-UHFFFAOYSA-N 396.400 -0.653 0 40 GBAB CC(C)NC(=O)NC(=O)COC(=O)CNC1=NS(=O)(=O)c2ccccc21 3418154 BOOJUMXNYICFMZ-UHFFFAOYSA-N 382.398 -0.498 0 40 GBAB CCOCCCNC(=O)NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 12517246 XTBWPFFTEAIMAL-UHFFFAOYSA-N 384.458 -0.051 0 40 GBAB COC(=O)Cn1c(CN2C[C@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 12541366 ZHBQANCZLAYTEH-PHIMTYICSA-N 379.417 -0.784 0 40 GBAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N[C@H]1CCS(=O)(=O)C1 12736573 UIPCMWPEOVLLAO-JTQLQIEISA-N 399.450 -0.615 0 40 GBAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)[C@@H](C)NC(=O)c2ccoc2)C[C@@H](C)O1 40154290 NGXOZXQHDWKTFA-JHJVBQTASA-N 387.458 -0.047 0 40 GBAB Cn1c(=O)c2c(ncn2CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n(C)c1=O 2091085 RGFYJVPOOIFGSG-OLZOCXBDSA-N 382.424 -0.328 0 40 GBAB biogenic O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCNC1=O 13114432 RGEAQMUWFYBPEV-UHFFFAOYSA-N 386.455 -0.254 0 40 GBAB Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c3c(c(=O)oc12)CCC3 4073398 SOMOEUGBXPIAPB-RUEZSYAVSA-N 378.377 -0.231 0 40 GBAB biogenic COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4557053 DPOQCELSZBSZGX-OKWIKPQFSA-N 376.314 -0.758 0 40 GBAB CN1C(=O)CO[C@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccc(F)cc1 96181639 MKFPHPCCPWZWFH-CVEARBPZSA-N 399.444 -0.172 0 40 GBAB CCN1C(=O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C12CCOCC2 1772595590 HAAISQWVPPXRAR-CYBMUJFWSA-N 383.474 -0.536 0 40 GBAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(N)=O)cc1 4030362 YZLHZQFSMXGTFN-UHFFFAOYSA-N 388.409 -0.179 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 4337436 IYOQSRQNFMXRCA-CYBMUJFWSA-N 389.405 -0.949 0 40 GBAB COc1cccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1OC 6662226 LQERYKLTSUVZQX-UHFFFAOYSA-N 390.396 -0.853 0 40 GBAB COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCCO)c(=O)c2cc1OC 20763452 BOWHDFZPGNCBKP-JTQLQIEISA-N 378.385 -0.973 0 40 GBAB biogenic Cc1nc(S(=O)(=O)N2CC(n3cc(CN4CCCC4=O)nn3)C2)cn1C 225634206 FVQIFHYYJUJXCQ-UHFFFAOYSA-N 379.446 -0.312 0 40 GBAB CCN1C(=O)[C@H]2CN(S(=O)(=O)c3cnn(C)c3)CCN2C12CCOCC2 1772595645 ITWSZEJBZHORAV-CQSZACIVSA-N 383.474 -0.536 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCO 57105524 CKUNELWUCYCSRP-UHFFFAOYSA-N 384.440 -0.262 0 40 GBAB Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCC2)n(C)c1=O 4003882 UIPHJQCKAPPNKE-UHFFFAOYSA-N 389.460 -0.558 0 40 GBAB O=C(CCn1cc[nH]c(=O)c1=O)NCCN1CCN(Cc2ccccc2)CC1 58292041 CHZUQAIEFWSWOA-UHFFFAOYSA-N 385.468 -0.139 0 40 GBAB O=S(=O)(NC1CCCC1)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 96005040 SYUKXSVXCJNKIF-AWEZNQCLSA-N 381.520 -0.110 0 40 GBAB CC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccncc1 101074987 JOBJVECBLDWRFY-AWEZNQCLSA-N 383.286 -0.174 0 40 GBAB CNC(=O)OCC1=C(COC(=O)NC)[C@@H]2O[C@@H]1C(C(=O)OC)=C2C(=O)OC 104204710 OXWFXQJESIVNCY-RYUDHWBXSA-N 384.341 -0.581 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C 575422597 MADHOIRETJMSIJ-ZIAGYGMSSA-N 377.484 -0.247 0 40 GBAB NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc2ccccc2c1 575421649 KNTZUBJQDOUXFN-CVEARBPZSA-N 384.479 -0.053 0 40 GBAB O=C(O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 643431483 MICCQRGUSRNWFK-GWCFXTLKSA-N 384.385 -0.111 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 4357278 DLUABEMFMGYSSI-CQSZACIVSA-N 385.442 -0.698 0 40 GBAB O=C(NCCN1CCOCC1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 20744224 LRPRINFMOYYNLT-UHFFFAOYSA-N 396.469 -0.387 0 40 GBAB CN1CCN(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)CC1 49390763 HLMHEHWKAAASKJ-UHFFFAOYSA-N 375.429 -0.022 0 40 GBAB Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)N(C)C)cc1 225959949 IEEGVHYCNMTTNZ-UHFFFAOYSA-N 392.503 -0.872 0 40 GBAB Cc1n[nH]c(C)c1CCC(=O)N1CCOC[C@](O)(CNC(=O)c2cc[nH]n2)C1 257273817 NIISTBMCSBPDDQ-SFHVURJKSA-N 390.444 -0.298 0 40 GBAB CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(=O)n(C)n2)S1(=O)=O 575612319 LKZDVPUPCNQIQG-UHFFFAOYSA-N 381.389 -0.150 0 40 GBAB Cc1noc2ncc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc12 40050995 QXAHYMVNSWVJSB-UHFFFAOYSA-N 387.396 -0.326 0 40 GBAB Cn1ccnc1S(=O)(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1 1888919447 WPNLQIKFYVHMCH-TXEJJXNPSA-N 388.457 -0.146 0 40 GBAB Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1 6444703 DWRQKSVFUNSMEQ-UHFFFAOYSA-N 381.443 -0.139 0 40 GBAB CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 8299052 NDAMGHYCGWTIEE-UAGQMJEPSA-N 377.493 -0.698 0 40 GBAB biogenic,in-vitro CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccnc(N(C)C)c3)CC2)CC1 40108746 HPOJUEUHBWNYKG-UHFFFAOYSA-N 396.517 -0.602 0 40 GBAB CCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O 225517723 XGOUISZINDOHHC-SZVRAQGESA-N 395.460 -0.579 0 40 GBAB biogenic,in-vitro COCCN1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(C(=O)c2ncn(C)n2)CC1 1565552747 VTUWMGODVWQDAU-UONOGXRCSA-N 376.461 -0.544 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O 22610833 DEHFXCAXHIYYHO-UHFFFAOYSA-N 378.454 -0.410 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1 575425096 XNECJGYAFVKPIW-CHWSQXEVSA-N 393.483 -0.465 0 40 GBAB CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)N[C@@H]2CCc3c(nnn3C)C2)C1 654563766 QJXSAKIOUKTPSF-VXGBXAGGSA-N 385.494 -0.758 0 40 GBAB COCCOCCOCCOCCOC(=O)CCn1cc(F)c(=O)[nH]c1=O 5662788 MTRUWGGJZSUMRA-UHFFFAOYSA-N 392.380 -0.695 0 40 GBAB CN(C(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)[C@@H]1CCS(=O)(=O)C1 32770869 CMKLDRNALFWIJL-OCCSQVGLSA-N 382.417 -0.109 0 40 GBAB Cn1nc(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C]3O)c3ncnc1c23 1560410120 QOKWXCAOVDODAK-JCAYMWJVSA-N 399.280 -0.828 0 40 GBAB Cn1c(=O)c2c(nc(CCNC3=NCCN3)n2Cc2ccccc2)n(C)c1=O 6447479 IYRDRMBUNAYXKN-UHFFFAOYSA-N 381.440 -0.427 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)[C@@H]1CCS(=O)(=O)C1 575424923 CHKDJEWWESNSOM-GFCCVEGCSA-N 376.456 -0.170 0 40 GBAB O=S1(=O)CC[C@H](N(C[C@@H](O)CO)S(=O)(=O)c2ccc(Cl)cc2)C1 575425272 SQFGACMKZUHYBS-NWDGAFQWSA-N 383.875 -0.129 0 40 GBAB O=S1(=O)C[C@@H](O)[C@@H](N(CCO)S(=O)(=O)c2cccc3cccnc23)C1 575426537 VJRJQLLTUKJRNA-QWHCGFSZSA-N 386.451 -0.624 0 40 GBAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O 3872256 OCMQTALHBUOBFN-HUUCEWRRSA-N 392.456 -0.596 0 40 GBAB COc1ccc(-n2c(C)nc3c(cnn3[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2=O)cc1 5552094 AEQXSEDLDHZLIL-KRXQYRFLSA-N 388.380 -0.489 0 40 GBAB CCOC(=O)Cn1c(CN2C[C@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 12539103 LZBHZRCIZJRQGZ-TXEJJXNPSA-N 393.444 -0.394 0 40 GBAB CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCOC)CN21 15708655 IUBCZFPQJJTYIH-ZNMIVQPWSA-N 399.561 -0.313 0 40 GBAB biogenic,in-vitro O=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21)N1CCOCC1 96251028 BAYXIYUTHCIYFN-MGPQQGTHSA-N 384.433 -0.286 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2C)O[C@H](CO)[C@H](O)[C@H]1O 253476038 PEEDDTLUTOOVLG-HYFYGGESSA-N 385.394 -0.515 0 40 GBAB O=C1COc2ccc(S(=O)(=O)N3CCC[C@]4(C3)NC(=O)NC4=O)cc2N1 584150517 OECKUTZAPAGHLC-OAHLLOKOSA-N 380.382 -0.620 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)NCc2ccccc2)C[C@]2(CNC(=O)C2)C1 96143308 KVTXAXFBZXNUFL-KRWDZBQOSA-N 380.470 -0.020 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 575422828 CJTYPSLHBBCMFY-VXGBXAGGSA-N 377.440 -0.463 0 40 GBAB Cc1noc(C)c1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332242960 MYTDAPSCXVCYFL-AWEZNQCLSA-N 399.469 -0.368 0 40 GBAB CC[C@@H](Sc1nnc(O)[nH]c1=O)C(=O)N1CCN(c2ncccn2)CC1 71405378 ZZEPNIIHBKBTAX-SNVBAGLBSA-N 377.430 -0.120 0 40 GBAB NC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 226687725 HTRNFZLCZTYIFN-UHFFFAOYSA-N 377.426 -0.148 0 40 GBAB O=c1c2cccnc2nc(O)n1C1CCN(S(=O)(=O)N2CCOCC2)CC1 390831949 WDQSJQCKXPNEEV-UHFFFAOYSA-N 395.441 -0.289 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)cc1 575420202 AOPRAPALEKSLQZ-AWEZNQCLSA-N 390.483 -0.507 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 5347737 XHOZXZYRNREINH-WGDDSDEBSA-N 387.392 -0.082 0 40 GBAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCOCC1 22769353 OBQKEHDHNLTSFK-INIZCTEOSA-N 394.472 -0.392 0 40 GBAB CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 4357426 PJBPAGOVZDPSJE-HNNXBMFYSA-N 399.469 -0.007 0 40 GBAB O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 238924092 QXHCFKVYFYKRHR-BPKGMFCQSA-N 397.405 -0.547 0 40 GBAB Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O 4271617 GOLVCGODXWJWSQ-UHFFFAOYSA-N 397.432 -0.684 0 40 GBAB CN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H](c2ccccc2)C1 250804136 LGCARQIEVLPNAA-AWEZNQCLSA-N 378.454 -0.239 0 40 GBAB COCCN1C(=O)CN(C2CCN(CC(=O)N3C[C@H](C)O[C@H](C)C3)CC2)C1=O 253396141 DFCAWYFPVQVXGE-GASCZTMLSA-N 396.488 -0.003 0 40 GBAB CN(C)S(=O)(=O)NCC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2 19660887 LUEHFMKGOBRVAJ-UHFFFAOYSA-N 390.487 -0.267 0 40 GBAB CN(C(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)[C@H]1CCS(=O)(=O)C1 32770871 CMKLDRNALFWIJL-JSGCOSHPSA-N 382.417 -0.109 0 40 GBAB O=C(Cn1cnc(C2CC2)cc1=O)NCCn1c(=O)[nH]c2ncccc2c1=O 225796061 RTBCDKCJAFPJMK-UHFFFAOYSA-N 382.380 -0.665 0 40 GBAB OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H]1O 4758491 UNZAHOOMFIAZES-HGOUYRHRSA-N 378.126 -0.958 0 40 GBAB C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1 7172815 LULFGPXUSRWCHP-GHMZBOCLSA-N 393.421 -0.218 0 40 GBAB O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 22572556 CNPOXWOIGLKGEQ-UHFFFAOYSA-N 383.470 -0.231 0 40 GBAB O=S1(=O)C[C@H](O)[C@@H](N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1 39982546 DXRMVHLVAGRWSU-STQMWFEESA-N 394.902 -0.196 0 40 GBAB CN(C)S(=O)(=O)c1cc(C(=O)NCCC(=O)NC(N)=O)ccc1Cl 79056434 HSMMHNTVFCZBMM-UHFFFAOYSA-N 376.822 -0.095 0 40 GBAB CC(=O)N1CCC(N2CC3(CN(C(=O)C(C)C)C[C@@H]4C[C@@H](O)CN43)C2)CC1 514290218 VFXUFXCTJUCTOX-ZWKOTPCHSA-N 378.517 -0.015 0 40 GBAB biogenic,in-vitro CNS(=O)(=O)C[C@@H]1CCCN(C(=O)N[C@@H](C)C2(S(C)(=O)=O)CC2)C1 585123211 BFBZJNRTNTZQSV-NWDGAFQWSA-N 381.520 -0.077 0 40 GBAB Cn1ccnc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243011 BZCCMGBDGOQSGC-LBPRGKRZSA-N 383.405 -0.536 0 40 GBAB Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1C(F)(F)F 3426331 ZOOXOMVHBODIID-UHFFFAOYSA-N 378.336 -0.212 0 40 GBAB CN(C(=O)CN1CCc2cc(S(N)(=O)=O)ccc21)[C@H]1CCS(=O)(=O)C1 12515639 YODJKIJTGDZMIS-LBPRGKRZSA-N 387.483 -0.658 0 40 GBAB COCCN1Cc2c(nc3sc(SCC(=O)N(C)C)nn3c2=O)C1=O 15922208 BARXLCYIYYIREE-UHFFFAOYSA-N 383.455 -0.067 0 40 GBAB CNC(=O)c1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)cn1C 31844232 XAUDDJRJTVBFDA-UHFFFAOYSA-N 380.426 -0.320 0 40 GBAB CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 245237023 CCBPHCLYOVUDIC-FFNLUWKOSA-N 377.397 -0.041 0 40 GBAB O=C(NCCn1cccnc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 675008020 NOGXTKUKFRLHJW-UHFFFAOYSA-N 392.437 -0.306 0 40 GBAB Cc1cn(C[C@H]2OC[C@@H](NC(=O)Cc3cccs3)[C@H](O)[C@@H]2O)c(=O)nc1O 2037976894 GAVJPHUFFXRRNK-RJZRQDKASA-N 395.437 -0.833 0 40 GBAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OCC(N)=O)CO[C@H]23)c1 3841706 UAXYIGLIHRSCFM-CTHBEMJXSA-N 395.437 -0.204 0 40 GBAB biogenic,in-vitro O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCC[C@@H](O)C3)CC2)Nc2ncccc21 19346606 PDIWVSUGIMOJDW-BFUOFWGJSA-N 387.440 -0.071 0 40 GBAB CCc1nnsc1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 96812211 PUFIOLBTLPYVRN-UHFFFAOYSA-N 388.519 -0.650 0 40 GBAB CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cnn3ccc(C)nc23)CCO1 681941649 GEVYKMBMEWVVBQ-CYBMUJFWSA-N 375.385 -0.188 0 40 GBAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C1 5082988 HWJSOOLREYOGKY-UPJWGTAASA-N 379.461 -0.735 0 40 GBAB CC(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8740077 GCVZNVTXNUTBFB-VSBTWAGUSA-N 393.356 -0.268 0 40 GBAB in-vitro CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(N)=O)c1=O 11460567 SGAQVPINSDLHGD-UHFFFAOYSA-N 395.338 -0.971 0 40 GBAB O=C(Cn1nnc(-c2cccs2)n1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12884262 NLPWTDKUUZZFHA-GFCCVEGCSA-N 396.498 -0.267 0 40 GBAB O=C(NC1CS(=O)(=O)C1)[C@@H]1C[C@@]2(CO1)CN(Cc1ccncc1)CCO2 585102279 VUAMCZSBZRMYRR-RDJZCZTQSA-N 381.454 -0.645 0 40 GBAB CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 4357266 FIXFJKQVWAJPTC-OAHLLOKOSA-N 398.485 -0.782 0 40 GBAB Cc1cn([C@H]2C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]2O)c(O)nc1=O 257265966 MBBPJARADOINKR-PKIAMQTDSA-N 397.428 -0.453 0 40 GBAB CC1(C)O[C@H]2[C@H](CNS(C)(=O)=O)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4824182 LEUSGPYIFXQBTP-OIORRXCASA-N 384.418 -0.625 0 40 GBAB CC(=O)N[C@@H]1[C@@H](OCCOc2ccc(Cl)cc2C)O[C@@H](CO)[C@@H](O)[C@H]1O 5125387 QYUYQCDGWQAVBZ-KSWRQPAISA-N 389.832 -0.012 0 40 GBAB CNCc1cn(C[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)nn1 8624442 JXSROAGROAIQMT-CIRFHOKZSA-N 393.419 -0.668 0 40 GBAB biogenic,in-vitro C[C@@H](CNC(=O)C1(C(=O)NC[C@H](C)N2CCOCC2)CCC1)N1CCOCC1 95966434 MYYCEUFNOLKAOM-IRXDYDNUSA-N 396.532 -0.170 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1C 575420842 FQSUQYHSQARDQF-KBPBESRZSA-N 377.484 -0.166 0 40 GBAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc(N)nc(N(C)C)n2)CC1 12853272 NABWQQVGFKHPIY-UHFFFAOYSA-N 396.477 -0.369 0 40 GBAB O=C(CCCN1C(=O)CNC1=O)OCCN1C(=O)c2ccccc2S1(=O)=O 40159176 MXSINHKTTHCZRA-UHFFFAOYSA-N 395.393 -0.294 0 40 GBAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O 3872257 OCMQTALHBUOBFN-GJZGRUSLSA-N 392.456 -0.596 0 40 GBAB C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccccc1 5361049 XTCACCHHGYMUJF-LBPRGKRZSA-N 399.407 -0.318 0 40 GBAB CNC(=O)Cn1nnn(-c2ccc(NC(=O)c3cn(C)nc3OC)cc2)c1=O 77100214 DWKQLOBBAQVTDY-UHFFFAOYSA-N 386.372 -0.831 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575421963 JVZSNIILWBMMKS-STQMWFEESA-N 391.467 -0.155 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCOC[C@@]2(CC[C@H](Cn3ncccc3=O)O2)C1 1614931236 CYDQLADSSRMIBX-RHSMWYFYSA-N 399.469 -0.545 0 40 GBAB COc1ccc(Nc2nc(N)nc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 5392855 ARWIJMOIKBUFDM-XQCUEUFKSA-N 388.384 -0.228 0 40 GBAB Cn1c(=O)c2c(ncn2C[C@@H]2CO[C@@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O 16363740 UBQGVRVOEIKRMK-MGNBDDOMSA-N 383.364 -0.346 0 40 GBAB CCOCCCN1C(=O)C(=O)N(CN2CCN(c3ncccn3)CC2)C1=O 24082279 AMGAODGJAHQHRV-UHFFFAOYSA-N 376.417 -0.227 0 40 GBAB O=S1(=O)C[C@@H](O)[C@@H](NCCNS(=O)(=O)c2ccc3ccccc3c2)C1 575425074 XLANWIUMUKOLGW-JKSUJKDBSA-N 384.479 -0.134 0 40 GBAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12C(=O)N(CC(N)=O)c1ccccc12 5885976 IPPAGOSAFGHZIH-SFHVURJKSA-N 383.364 -0.428 0 40 GBAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1 6862417 GXBUVLRPDIOUBT-KBPBESRZSA-N 379.438 -0.157 0 40 GBAB COC(CNC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)OC 36357180 IKKDBNXHRJEKAF-CYBMUJFWSA-N 385.442 -0.699 0 40 GBAB CN1C(=O)N(C)[C@@H]2[C@@H]1N(C)C(=O)N2CCN1C(=O)N(C)[C@@H]2[C@H]1N(C)C(=O)N2C 253486918 BAUMTSPYONBXGL-USZNOCQGSA-N 394.436 -0.980 0 40 GBAB CN(C)S(=O)(=O)Nc1ccc(-n2nnc(C(=O)N3CCOCC3)c2N)cc1 33435992 WAOQWSJBOXIYAE-UHFFFAOYSA-N 395.445 -0.460 0 40 GBAB C[C@H](NC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21)C1CC1 69981990 RDRMAIJHMYESQY-VIFPVBQESA-N 390.425 -0.420 0 40 GBAB O=C1C=CC(=C(NO)C(=O)N[C@H]2CN([C@H](C(=O)O)c3ccc(O)cc3)C2=O)C=C1 138075397 KZFIBFQUCBWFAX-HOCLYGCPSA-N 399.359 -0.227 0 40 GBAB CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C 216307443 PEEDDTLUTOOVLG-MCZMQQNQSA-N 385.394 -0.515 0 40 GBAB Cc1nccnc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCCC1)CO2 2332242951 JULNNMXDIZZDFW-AWEZNQCLSA-N 380.470 -0.111 0 40 GBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(C)c1C 62725247 AUEVUAPYHDXNFK-QAFLVWFFSA-N 399.421 -0.206 0 40 GBAB O=C(COc1coc(CN2CCOCC2)cc1=O)N[C@@H]1CCS(=O)(=O)C1 79475345 QOLLFFDSQKJRGT-GFCCVEGCSA-N 386.426 -0.846 0 40 GBAB COc1ccc(S(=O)(=O)NCCn2nc3c(cc2=O)CCC3)cc1C(N)=O 575620201 OPEPUUGZNPEFLI-UHFFFAOYSA-N 392.437 -0.182 0 40 GBAB CNS(=O)(=O)C[C@@H]1CCCN(C(=O)N[C@H](C)C2(S(C)(=O)=O)CC2)C1 585123213 BFBZJNRTNTZQSV-VXGBXAGGSA-N 381.520 -0.077 0 40 GBAB COCCN1C[C@H]2C(=O)N(C)C3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)CC3)[C@H]2C1 1565550723 DTGMDPWKTHDNNH-NRKLIOEPSA-N 377.485 -0.094 0 40 GBAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C 6109862 URIROAQMAVLOFD-CQSZACIVSA-N 382.438 -0.120 0 40 GBAB aggregator CCc1cc(C(=O)N[C@H](C)CN2CCOCC2)c2c(=O)[nH]c(=O)n(C)c2n1 19714565 ZCUZEILDPQIFOX-LLVKDONJSA-N 375.429 -0.365 0 40 GBAB CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)O)N[C@H]1C(=O)O 95698951 LHHKJQFIKHAUIA-DCQANWLSSA-N 383.426 -0.144 0 40 GBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(C(=O)c1cnc(C)cn1)C2 96050440 IUFDQWIEJAUGOE-IBGZPJMESA-N 397.439 -0.001 0 40 GBAB CO[C@H]1[C@H](O)[C@H](n2ncc3c(SC)nc(SC)nc32)O[C@@H]1[C@H](O)CO 5810044 GUCPOOUUFYZUOO-WPYQSKQHSA-N 388.471 -0.103 0 40 GBAB CS(=O)(=O)N1CCC(NC(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 12880068 DDWLLBWHPRQLHA-UHFFFAOYSA-N 382.508 -0.866 0 40 GBAB COCCNC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32073299 SUWWLCKSKXKWKK-LBPRGKRZSA-N 377.397 -0.311 0 40 GBAB CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)O)N[C@H]1C(=O)O 77271558 LHHKJQFIKHAUIA-HNCHTBHHSA-N 383.426 -0.144 0 40 GBAB in-vitro O=C(COC(=O)CCn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)OCO2 223809315 DPZYKQYTCPOOFW-UHFFFAOYSA-N 375.337 -0.485 0 40 GBAB CC(=O)N1CCN(C[C@]2(O)CN(C(=O)CCc3ccccc3)C[C@H]2O)CC1 585291036 ICRRDEIFGMETNV-QUCCMNQESA-N 375.469 -0.283 0 40 GBAB Cn1c(=O)c2c(nc(N(CCO)CCO)n2Cc2ccc(F)cc2)n(C)c1=O 917020 YMPCBSDIPYFDSV-UHFFFAOYSA-N 391.403 -0.588 0 40 GBAB CCN1C(=O)N(CN2CCOCC2)[C@@H]2[C@H]1N(CN1CCOCC1)C(=O)N2CC 20790508 JSCFOLMGPHFTGE-HZPDHXFCSA-N 396.492 -0.267 0 40 GBAB Cn1c(=O)c2ccc(C(=O)NCCC(=O)Nc3ccccn3)nc2n(C)c1=O 40105346 IGQXZCPNGKTPTE-UHFFFAOYSA-N 382.380 -0.214 0 40 GBAB CC(=O)OC[C@@H]1O[C@](O)(C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 163589557 UCOZQFVVHYBIDI-CQJMVSDSSA-N 390.341 -0.979 0 40 GBAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnnn2C)cc1 3388949 SQRXQWCNJIRJCA-UHFFFAOYSA-N 384.443 -0.491 0 40 GBAB CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1 4357237 AHAWNTOBGXRSBU-AWEZNQCLSA-N 385.442 -0.315 0 40 GBAB NC(=O)Cn1c(CN2CCN(CC(=O)NC3CC3)CC2)nc2ccccc2c1=O 22805490 OIQFZZPBZUYWDZ-UHFFFAOYSA-N 398.467 -0.722 0 40 GBAB Cc1cc(=O)n2nc(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)sc2n1 22816636 OFSURXSFAYQFPA-LBPRGKRZSA-N 383.499 -0.236 0 40 GBAB O=C(CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1)N1CCCC1 35325997 AQDZLKHBNWJJJL-UHFFFAOYSA-N 391.472 -0.382 0 40 GBAB COCCOC[C@@]1(CNS(=O)(=O)c2c(C)noc2C)C[C@H](O)[C@H](O)C1 107430682 DYROFVJHUQWOPT-AGGWBTHJSA-N 378.447 -0.265 0 40 GBAB biogenic,in-vitro O=C1N[C@H]2OCC[C@H]2[C@H](C2CCN(C(=O)CCn3nc(O)ccc3=O)CC2)N1 257205041 AXJSGZDJZQPERN-ZLIFDBKOSA-N 391.428 -0.378 0 40 GBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NS(=O)(=O)c2ccc(C)cc2)nn1 1549161891 PPDQFLCVHAIMIM-ARFHVFGLSA-N 382.442 -0.160 0 40 GBAB CC(C)OC[C@@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 915367 OAEGNKZBDVQFNS-QMMMGPOBSA-N 375.223 -0.018 0 40 GBAB CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 1330351 VLXLUUNDAMIVOD-UHFFFAOYSA-N 387.483 -0.020 0 40 GBAB O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 23141470 PKFRYXGYSCMVGC-JTQLQIEISA-N 385.427 -0.478 0 40 GBAB COCC(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 72306686 VZEGJZROINQWNI-UHFFFAOYSA-N 377.463 -0.274 0 40 GBAB CC(C)NC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O 225518050 SAKRBESMMBXMNW-SZVRAQGESA-N 395.460 -0.580 0 40 GBAB biogenic,in-vitro COC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)C(=O)OC 1597546685 IHGFIAFFDAEUAO-CHWSQXEVSA-N 383.376 -0.967 0 40 GBAB CC(C)(C)c1noc(CCC(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)Cn2cnnn2)n1 1615612402 YAWCFWLOSCZAMA-ZETOZRRWSA-N 388.432 -0.298 0 40 GBAB Cc1cc(CN2CCO[C@]3(CO[C@H](C(=O)N4CCC[C@@H](C(N)=O)C4)C3)C2)n[nH]1 2056225344 MGUCTGCHNPZSGG-ALKREAHSSA-N 391.472 -0.198 0 40 GBAB O=C(CN1CCC(NC(=O)Cn2ccc(=O)[nH]c2=O)CC1)Nc1ccccc1 12888179 LASNEGHFLJYKPF-UHFFFAOYSA-N 385.424 -0.244 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)c2c(-n3cnnn3)sc3c2CCC3)CC1 49551592 OAMJTDYFKNXQDS-UHFFFAOYSA-N 382.471 -0.070 0 40 GBAB CN(C)S(=O)(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCC(O)CC1 257213169 CGLDLAQRMUUJRK-BDXSIMOUSA-N 399.513 -0.212 0 40 GBAB O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(c3cnccn3)C2)C1 585101093 CSUUBQRJRUKFRL-BLLLJJGKSA-N 379.442 -0.105 0 40 GBAB Cc1cc(CN2C[C@H](C(=O)NC3CS(=O)(=O)C3)C3(CCOCC3)C2)n[nH]1 585101898 IOEZIKLCONIANF-OAHLLOKOSA-N 382.486 -0.140 0 40 GBAB NC(=O)[C@@H]1CN(c2ncc(S(=O)(=O)NCCO)cc2C(F)(F)F)CCO1 1615053439 UAQBIAFWMOMIBD-JTQLQIEISA-N 398.363 -0.939 0 40 GBAB C[C@@H](O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219787 ZYIORBIZJPJBFP-SECBINFHSA-N 396.400 -0.125 0 40 GBAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCC[C@H](C)C1 37449083 QHESBCKYVYSFOM-QWHCGFSZSA-N 381.520 -0.412 0 40 GBAB Cc1cc(N2CC[C@]3(NC(=O)Cn4ncn(C)c4=O)CCC[C@@H]23)nc(CO)n1 1615611379 LCENVGVEVIZNIL-FZKQIMNGSA-N 387.444 -0.510 0 40 GBAB C1CN(c2nc(N3CCOCC3)c3nc(N4CCOCC4)[nH]c3n2)CCO1 8615278 JEDXDQMCDPZYOA-UHFFFAOYSA-N 375.433 -0.137 0 40 GBAB COCCN1C[C@@H]2C(=O)N(C)C3(CCN(C(=O)c4ncn(C)n4)CC3)[C@H]2C1 1565552745 VTUWMGODVWQDAU-KBPBESRZSA-N 376.461 -0.544 0 40 GBAB CN(C)C(=O)N1CCN(C(=O)Cn2ccccc2=O)C[C@@]2(CNC(=O)C2)C1 1614936610 ACKISXDOYKUNIA-GOSISDBHSA-N 375.429 -0.820 0 40 GBAB O=S1(=O)CC[C@@H](Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1 28218663 SPBIJNYPKPVSDV-GFCCVEGCSA-N 384.462 -0.856 0 40 GBAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CCN1 257206459 BDNNKMKWQVHLHP-HNNXBMFYSA-N 380.470 -0.223 0 40 GBAB COC(=O)c1cc(NC(=O)CN2CC[C@@H](CO)[C@@H](O)C2)cc(C(=O)OC)c1 618900710 YOAKGHWWRXOPMD-NHYWBVRUSA-N 380.397 -0.127 0 40 GBAB Cc1cc(C(=O)Nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)co2)no1 90583073 CKFZGCAGLPPTQL-UHFFFAOYSA-N 383.386 -0.059 0 40 GBAB COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccccc1 5397712 AJDUWCIFALTRGN-IUODEOHRSA-N 397.453 -0.414 0 40 GBAB biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1 10666297 XYIQCCRTCAGBEY-UHFFFAOYSA-N 383.430 -0.267 0 40 GBAB O=C(NCC(=O)N1CCCC1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 36357947 UCKVONLUHBAKQH-UHFFFAOYSA-N 394.453 -0.096 0 40 GBAB CCOC(=O)CNC(=O)Cn1c(=O)n(C)c(=O)c2sc(N3CCCC3)nc21 57522433 FICSQVHQDKVOPR-UHFFFAOYSA-N 395.441 -0.564 0 40 GBAB NC[C@H]1CCCn2ncc(C(=O)N3CCN(C(=O)N4CCNCC4)CC3)c21 602524980 CLGWDMQMTRXIAH-CQSZACIVSA-N 375.477 -0.498 0 40 GBAB Cn1nc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)n(C)c1=O 7779842 ALWWWOXWNCFDAH-UHFFFAOYSA-N 383.405 -0.871 0 40 GBAB Cn1cccc1C(=O)NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 7787362 KUSDCJPBATYUSD-UHFFFAOYSA-N 378.776 -0.618 0 40 GBAB CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C 10216599 WRFLNHLHSAFJJM-UHFFFAOYSA-N 394.453 -0.034 0 40 GBAB Cn1cc(C(=O)N2CCN(CC(N)=O)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839070 BDEAQESJDBOUIX-UHFFFAOYSA-N 394.435 -0.081 0 40 GBAB O=C(c1cc(F)ccc1-n1cnnn1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 72403277 IZFUZHLSUXLNJG-ZDUSSCGKSA-N 394.432 -0.254 0 40 GBAB O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@@]2(CO1)CN(Cc1ccncc1)CCO2 585102282 VUAMCZSBZRMYRR-WBVHZDCISA-N 381.454 -0.645 0 40 GBAB CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H]1CCS(=O)(=O)C1 5421652 AWHVJFPXXYQSTF-NSHDSACASA-N 386.451 -0.133 0 40 GBAB CN(C)CCNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@H]12 96251005 IZQNMXNHAKPMSW-BFHYXJOUSA-N 385.465 -0.467 0 40 GBAB COc1nccnc1O[C@@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 225492587 JQCYFFMEQAIYKU-GFCCVEGCSA-N 375.385 -0.205 0 40 GBAB NS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1 30445437 PVDBLVRLBZXJOG-UHFFFAOYSA-N 383.451 -0.071 0 40 GBAB Cn1ccc(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1=O 36394393 KMQNDJWGJOFKDZ-UHFFFAOYSA-N 379.394 -0.494 0 40 GBAB O=C(CN1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)NC1CC1 100889407 BPMLRBSFBMUCNK-IYBDPMFKSA-N 388.468 -0.250 0 40 GBAB CN(C)Cc1cn(C[C@H]2C[C@@H](NC(=O)Nc3cccnc3)[C@H](O)[C@@H]2O)nn1 225510431 HDPGQAJPTMGPQG-MPESAESLSA-N 375.433 -0.333 0 40 GBAB biogenic,in-vitro O=S1(=O)C[C@@H](O)[C@H](NCCNS(=O)(=O)c2ccc3ccccc3c2)C1 575425073 XLANWIUMUKOLGW-HZPDHXFCSA-N 384.479 -0.134 0 40 GBAB CCN1C(=O)N(CN2CCOCC2)[C@H]2[C@@H]1N(CN1CCOCC1)C(=O)N2CC 20790500 JSCFOLMGPHFTGE-HOTGVXAUSA-N 396.492 -0.267 0 40 GBAB CC(C)[C@@]1(O)C[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C 40392440 TVHZPQAYPSOHQT-AEOFTGFYSA-N 384.469 -0.351 0 40 GBAB biogenic Cn1cc(S(=O)(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cn1 206911588 PKORCGMXMJUXBW-UHFFFAOYSA-N 375.418 -0.698 0 40 GBAB Cc1cc(C(=O)N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@H]2O)nn1C 225498471 URXIAMXWCPOMQB-DTDBQYNISA-N 397.439 -0.078 0 40 GBAB biogenic,in-vitro Cn1cnc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)c1 238819221 CFIQHLVPLHACMY-UHFFFAOYSA-N 377.492 -0.543 0 40 GBAB CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3ccccc3)[C@H]3CO[C@@H]2O3)CC1 20463693 IZKDWXUQUPCNMF-HSFUPAIVSA-N 390.440 -0.175 0 40 GBAB biogenic,in-vitro CC(C)c1ccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575419948 BKPHEMYVATXTSD-CABCVRRESA-N 377.484 -0.049 0 40 GBAB CN(CC(=O)CN(C)[C@@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 575424077 RQZSLWOHXOGLBL-GJZGRUSLSA-N 380.532 -0.427 0 40 GBAB O=C(CC1CCOCC1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2 2332243257 VVEVMYHSRTYUGK-AWEZNQCLSA-N 384.458 -0.511 0 40 GBAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 5736072 DMJNNHOOLUXYBV-CNOCOONNSA-N 383.470 -0.308 0 40 GBAB biogenic CS(=O)(=O)N1CCN(C(=O)COCc2nc(-c3cccnc3)no2)CC1 96182060 PHMCKKDOFZNQFJ-UHFFFAOYSA-N 381.414 -0.248 0 40 GBAB CC1=NN(CC(N)=O)c2nc3c(c(=O)n(Cc4ccccc4C)c(=O)n3C)n2C1 8725083 RFLOSJJMIWXLIF-UHFFFAOYSA-N 395.423 -0.065 0 40 GBAB COC(=O)c1cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc(C(=O)OC)c1 33327159 CJLMLXXVDAIVGM-UHFFFAOYSA-N 397.365 -0.254 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@@H](CO)[C@@H](O)[C@H]1O 62725253 AUEVUAPYHDXNFK-KLLIRPSPSA-N 399.421 -0.206 0 40 GBAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C1=O 225383073 YSNPEIGLMOGRPE-CABCVRRESA-N 391.399 -0.643 0 40 GBAB biogenic,in-vitro CCN1CC2(C1)C(=O)N(Cc1ccc(C(=O)OC)cc1)C(=O)[C@@H]1C[C@@H](O)CN12 225395211 LUTFIHMTSXGGBV-CVEARBPZSA-N 387.436 -0.149 0 40 GBAB biogenic,in-vitro Cn1cnc(S(=O)(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@H]3C2)c1 1549160683 AXMLCBYHQUHPFG-GFCCVEGCSA-N 395.441 -0.764 0 40 GBAB CC(C)(C)OC(=O)CNC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O 1626960 XDGFYZATCPZRPO-UHFFFAOYSA-N 375.381 -0.143 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1C(N)=O 12810657 FENOVNZSKDZTOG-UHFFFAOYSA-N 377.426 -0.334 0 40 GBAB Cc1ccc(S(=O)(=O)NC(=O)N2CCn3c2nc(N(C)C)nc3=O)cc1 16855429 PZMBFGUFXJMJME-UHFFFAOYSA-N 378.414 -0.069 0 40 GBAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)c1 12648220 NMRCGOQCARMNRX-UHFFFAOYSA-N 384.396 -0.068 0 40 GBAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NN3CC(=O)NC3=O)CC2)cc1 13014977 CYESBCXOAMQTQR-UHFFFAOYSA-N 396.425 -0.321 0 40 GBAB Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C3)nn12 1888903905 SUVGLQVQHMNTRW-BETUJISGSA-N 388.457 -0.077 0 40 GBAB C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 5706884 FRTCNMCYVTWWKK-KKXDTOCCSA-N 398.463 -0.021 0 40 GBAB NC(=O)C1=NC2=NS(=O)(=O)c3ccccc3N2N1CC(=O)NC1CCCC1 69740140 YJKKJMJJDHVLHZ-UHFFFAOYSA-N 390.425 -0.276 0 40 GBAB OC[C@@H]1O[C@H](n2c(OCc3ccccc3)nc3c(O)nc(O)nc32)[C@@H](O)[C@H]1O 105147524 VEPFANMEAWRAIX-OXUWNYNTSA-N 390.352 -0.572 0 40 GBAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 257199953 ABKMQSMWUXXBQH-VQSQSKOLSA-N 392.416 -0.549 0 40 GBAB CC(=O)O[C@@H]1O[C@H](n2cnc3c(O)nc(O)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1569985898 IULHXCCRTAJQME-GIFSMMMISA-N 396.312 -0.481 0 40 GBAB CCN1C[C@]2(CC1=O)CN(C(=O)Cc1nc(C)no1)CCN(S(C)(=O)=O)C2 2055795923 UMPHSSIJONXHIX-MRXNPFEDSA-N 399.473 -0.737 0 40 GBAB Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(c3ccccc3)CC1)C(=O)N2 9303278 OCQGCSAIJIKYFF-AWEZNQCLSA-N 397.435 -0.141 0 40 GBAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 9722378 XSPMSXVLRLNDCZ-UHFFFAOYSA-N 391.409 -0.093 0 40 GBAB CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 12364674 OVPIZHVSWNOZMN-NPJQDHAYSA-N 389.357 -0.794 0 40 GBAB Cn1cnc2c1c(=O)n(CC(=O)NCCc1cn3ccccc3n1)c(=O)n2C 12507657 YENKOXIJHLFJPZ-UHFFFAOYSA-N 381.396 -0.560 0 40 GBAB O=C([C@@H]1CCCO1)N1CCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)CC1 24947370 AZUYDXWWDRREID-YOEHRIQHSA-N 387.436 -0.033 0 40 GBAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)c1ccc(C)nc1 32894919 XUFIRMYOUYMMID-AWEZNQCLSA-N 397.453 -0.301 0 40 GBAB CCc1ncc(C(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)s1 548026363 GDVPBZKWEPUJDP-JTQLQIEISA-N 391.471 -0.107 0 40 GBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(Cc1nccn1C)CC2 1772595325 MMBBZXJVRGWAHP-MRXNPFEDSA-N 376.505 -0.183 0 40 GBAB Cn1ccnc1S(=O)(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@H]2C1 1888919446 WPNLQIKFYVHMCH-RYUDHWBXSA-N 388.457 -0.146 0 40 GBAB CC(C)CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C1CC1 2332242248 VRLQOIPGAILONK-KKUMJFAQSA-N 386.518 -0.629 0 40 GBAB CC(=O)N[C@H]1[C@@H](Nc2ccc(Br)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 3999641 QLAVQSCDQWDGKR-KSTCHIGDSA-N 375.219 -0.195 0 40 GBAB biogenic CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O 12603864 ICXNSBZFUXLXKG-HDEZJCGLSA-N 380.445 -0.635 0 40 GBAB biogenic,in-vitro Cc1cccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)c1 13810748 KEUNDIOCXCYXFM-LBPRGKRZSA-N 389.412 -0.424 0 40 GBAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)C1 22373578 AXAPXGMIIRDPEU-HOTGVXAUSA-N 391.516 -0.294 0 40 GBAB O=C1Cc2cc(S(=O)(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)ccc2N1 23702575 VMMNDFDDPJZCOT-CYBMUJFWSA-N 399.494 -0.325 0 40 GBAB CS(=O)(=O)N1CCCN(C(=O)CCn2nnc3ccccc3c2=O)CC1 24779613 HXEYJLOQLLVUSB-UHFFFAOYSA-N 379.442 -0.325 0 40 GBAB CN(C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)[C@H]1CCS(=O)(=O)C1 32770867 CMKLDRNALFWIJL-GXTWGEPZSA-N 382.417 -0.109 0 40 GBAB CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1 20040776 FLTDPKBBWNEPRR-HNNXBMFYSA-N 375.539 -0.742 0 40 GBAB Cn1c(N)c(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(=O)n(C)c1=O 36384046 PIEVPIBMSJAYFD-UHFFFAOYSA-N 391.453 -0.632 0 40 GBAB COc1ccc(N2CCC[C@H](C(=O)N3CCN(S(C)(=O)=O)CC3)C2)nn1 95473183 ZRLXDSUXRZCHBL-ZDUSSCGKSA-N 383.474 -0.195 0 40 GBAB CCCCn1c(N)c(N(CCC)Cc2cc(=O)n(C)c(=O)n2C)c(=O)[nH]c1=O 11351011 QQSGVECGGMJKML-UHFFFAOYSA-N 392.460 -0.267 0 40 GBAB CS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc2c(c1)OCCO2 13668399 RZUOBIAJHQDEEM-UHFFFAOYSA-N 383.426 -0.476 0 40 GBAB CCn1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)n1 17080540 FGRNLULJPLYTBF-XHDPSFHLSA-N 394.409 -0.182 0 40 GBAB CCOC(=O)C1=C(CN2CCCN(S(C)(=O)=O)CC2)NC(=O)N[C@@H]1CC 24923137 GPZPCXPPGNMPJU-GFCCVEGCSA-N 388.490 -0.138 0 40 GBAB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2ccn(C)c2)CC1 95948931 GEYMRYHXORJQML-GFCCVEGCSA-N 394.505 -0.074 0 40 GBAB CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2o1 239309356 HKIKAXXIWJHWLY-BQXVCNAFSA-N 394.376 -0.547 0 40 GBAB biogenic,in-vitro CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2 514289246 KDNQERDLZQRUJZ-IAGOWNOFSA-N 380.489 -0.977 0 40 GBAB biogenic,in-vitro CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(OC)cc1 575426633 XFSOYIYGMXSOJN-QWHCGFSZSA-N 392.455 -0.115 0 40 GBAB O=C(NCCN1CCCS1(=O)=O)C(=O)Nc1ccn(-c2ncccc2F)n1 677535545 NHBQZWBFEJERBY-UHFFFAOYSA-N 396.404 -0.503 0 40 GBAB Nc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 1616424 UNKSPYOKJAHCSE-UHFFFAOYSA-N 375.366 -0.412 0 40 GBAB C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccco1 9670648 IUEPQIFPXRSLGL-JTQLQIEISA-N 389.368 -0.725 0 40 GBAB O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)N1 33028351 KVTJDTWTBIBZSQ-AWEZNQCLSA-N 394.453 -0.351 0 40 GBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 48248454 QOPVZDYZYGKBRX-UHFFFAOYSA-N 394.453 -0.129 0 40 GBAB CN1CCO[C@@H](C(=O)NCc2ccnc(NC(=O)[C@H]3CN(C)CCO3)c2)C1 108393342 OXPHFVWONVJMRD-HUUCEWRRSA-N 377.445 -0.703 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C 575423417 PZWTYWMGSSWYJC-QWHCGFSZSA-N 377.440 -0.463 0 40 GBAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 585290131 SXJNSFQXQHUSSJ-VFPIDIHMSA-N 378.473 -0.295 0 40 GBAB Cn1cncc1CN1C[C@@H](C(=O)NC2CS(=O)(=O)C2)C2(CCOCC2)C1 2056225083 BFFLPXGRRONHOP-HNNXBMFYSA-N 382.486 -0.438 0 40 GBAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3nccnc3N)CC2)C[C@@H](C)O1 40087202 BXBDNBCUFYSWLA-VXGBXAGGSA-N 384.462 -0.829 0 40 GBAB Cc1cc(C)c(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C 575422596 MADHOIRETJMSIJ-UONOGXRCSA-N 377.484 -0.247 0 40 GBAB O=C(COC(=O)c1ccccn1)NCCNC(=O)COC(=O)c1ccccn1 7785534 DCDCPSIGKFBPMC-UHFFFAOYSA-N 386.364 -0.277 0 40 GBAB CC1(C)NC(=O)N(CC(=O)OCC(=O)NC(=O)NCc2ccccc2)C1=O 4361069 YTJZQGZEUHTMPZ-UHFFFAOYSA-N 376.369 -0.114 0 40 GBAB CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 5415967 ATVMNUGDUMRPKW-NSHDSACASA-N 393.421 -0.264 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)CN2CCOCC2)C[C@@H](Cc2ccccn2)C1 72353568 CLGMVIQRYLYLFH-MRXNPFEDSA-N 396.513 -0.324 0 40 GBAB O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 226760386 QVQJXBDPFONOED-UHFFFAOYSA-N 388.380 -0.192 0 40 GBAB COc1ccc(C(=O)CN(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1OC 575422499 LOVUSVHAZQAZJK-WCQYABFASA-N 387.410 -0.569 0 40 GBAB Nc1nc(N2CCCCC2)c2nc(Cl)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 5015055 OKNDLDOMGCHNRV-ZLGIUQBVSA-N 384.824 -0.336 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN(CN3CCOC3=S)CC2)cc1C(N)=O 12883967 UHPUDSFGFUCNNP-UHFFFAOYSA-N 387.487 -0.995 0 40 GBAB Cn1c(=O)c2c(nc(N3NC(=O)CCC3=O)n2CCc2ccccc2)n(C)c1=O 69382838 NLEGWEDDPXXBDP-UHFFFAOYSA-N 396.407 -0.166 0 40 GBAB CC(C)[C@@H](C)NC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21 69741316 BIBGEKMKZAWBER-SNVBAGLBSA-N 392.441 -0.174 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)N2CCC(N3C(=O)COCC3=O)CC2)CC1 575620545 UUUDVJRWPNOBSL-UHFFFAOYSA-N 387.458 -0.966 0 40 GBAB CC(=O)OC[C@H]1O[C@@H](N2CNc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2027073 RQXCQPVVSBQAEB-YGSHXTJESA-N 395.372 -0.600 0 40 GBAB Cn1c(N)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(=O)n(C)c1=O 2644393 CTWWQJSQUOHQFP-GFCCVEGCSA-N 375.337 -0.768 0 40 GBAB Cn1c(=O)c2c(ncn2CCC(=O)N2CCC3(CC2)OCCO3)n(C)c1=O 24997335 XAHKYMBTRBFMHC-UHFFFAOYSA-N 377.401 -0.811 0 40 GBAB CS(=O)(=O)NC1CCN(CC(=O)N2CCN(c3ncccn3)CC2)CC1 32865312 LFMLRPVNEUKKRP-UHFFFAOYSA-N 382.490 -0.861 0 40 GBAB O=C(O)N1CCN(C(=O)O)CCN(C(=O)O)[C@@H](CO)CN(C(=O)O)CC1 68606635 VAJVSBKESRFLAZ-SECBINFHSA-N 378.338 -0.719 0 40 GBAB biogenic CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1 206722417 BKKQIXBRHYWSLP-UHFFFAOYSA-N 385.490 -0.009 0 40 GBAB CC(C)NC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O 225379913 WDLVQMWTCRHNCM-ZJVPAZETSA-N 395.460 -0.580 0 40 GBAB biogenic,in-vitro O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 225519047 VVRITXYMNASMIK-SZVRAQGESA-N 389.443 -0.129 0 40 GBAB biogenic,in-vitro C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N1CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C1 263464065 WGISEGPDJMLAJX-OPDFLTKYSA-N 378.447 -0.627 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(OC)ccc1OC 575421699 LIHKDMUHIQXFAB-NWDGAFQWSA-N 379.456 -0.128 0 40 GBAB Cc1cc(N2CCOCC2)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 1889128194 JQSPLUMQOAVYIC-UHFFFAOYSA-N 390.488 -0.398 0 40 GBAB NC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O 36625125 QWVZGSWGIQCCJR-CYBMUJFWSA-N 383.426 -0.080 0 40 GBAB O=C1c2ccccc2O[C@H]2C=C(O)C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)=C(O)[C@H]12 36728545 STROWOOGLVSFQM-OCCZIOASSA-N 392.360 -0.644 0 40 GBAB CCS(=O)(=O)N(C)C1CCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)C)CC1 95959138 RAGGWAYTFQSKIP-ZDUSSCGKSA-N 383.536 -0.167 0 40 GBAB Cc1snnc1C(=O)N1CCN2CCn3c(C(=O)NC4CC4)nnc3[C@@H]2C1 585109871 CTESFNABEXQJHI-NSHDSACASA-N 388.457 -0.157 0 40 GBAB O=C(NC[C@@H]1CC[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)O1)c1ccnnc1 2055794517 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COCCNC(=O)C1(N=c2ccn(C)[nH]2)CCN(C(=O)c2cocn2)CC1 2055745572 KODHYJPLUREGIB-UHFFFAOYSA-N 376.417 -0.321 0 40 GBAB O=C(Cn1c(=O)ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c1=O)c1ccc(F)cc1 5537538 ASVJWYTWDFDNEV-ARLBYUKCSA-N 382.319 -0.379 0 40 GBAB CC(=O)CC[C@@H]1[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 96023579 FUGMJWOONJABQQ-QUQGRMMRSA-N 388.457 -0.254 0 40 GBAB biogenic CS(=O)(=O)N1CCc2c(O)nc([C@@H]3CCN(C(=O)[C@H]4CCCO4)C3)nc2C1 247539665 RSYNZFGXNRVTJE-BXUZGUMPSA-N 396.469 -0.005 0 40 GBAB CN(C(=O)CCCCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257281339 OOSISUKQZRMIEX-VEVIJQCQSA-N 391.476 -0.360 0 40 GBAB NC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1 3840032 RYHZCRYXZIIYSU-YRGRVCCFSA-N 385.779 -0.769 0 40 GBAB biogenic,in-vitro CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H]1CCS(=O)(=O)C1 5421642 AWHVJFPXXYQSTF-LLVKDONJSA-N 386.451 -0.133 0 40 GBAB COc1ccc(C)cc1CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 17986794 LLZQVOAFBZQZGD-UHFFFAOYSA-N 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O=C1[C@H](N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)CCN1c1ccccc1 89845604 ROTZGSGMWQAIAB-IKGGRYGDSA-N 379.482 -0.433 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N([C@H]1CS(=O)(=O)C[C@@H]1O)N(C)C 575422613 NOPULVMZMIORQY-RYUDHWBXSA-N 378.472 -0.371 0 40 GBAB COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5496690 VJGVJEOHYVOGQA-JJTUDDRGSA-N 396.372 -0.160 0 40 GBAB CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc2c(c1)OCO2 26456114 XGFSHSNQGFCKTI-UHFFFAOYSA-N 385.442 -0.370 0 40 GBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3nccnc3N)CC2)C[C@@H](C)O1 40087200 BXBDNBCUFYSWLA-TXEJJXNPSA-N 384.462 -0.829 0 40 GBAB Cn1cc(S(=O)(=O)N2CC[C@H](C(=O)O)c3ccccc32)c(=O)n(C)c1=O 663291149 QSKWDYDHKUOMII-NSHDSACASA-N 379.394 -0.149 0 40 GBAB CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(C)c(O)n1 17241441 ZBCUAUIZTIXCDK-UHFFFAOYSA-N 379.362 -0.099 0 40 GBAB O=C(CN1CCC(OCCN2CCOCC2)CC1)NCC(=O)N1CCCC1 72309401 VIHFTXXDRBGEFH-UHFFFAOYSA-N 382.505 -0.462 0 40 GBAB CNC(=O)c1cccc(C(=O)N2CCO[C@H](CN(CC(=O)O)C(C)=O)C2)c1 681944500 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-0.041 0 40 GBAB COC[C@H](C)n1ccc(NC(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)n1 626523459 ZPSLIYIWJXKNHW-RYUDHWBXSA-N 375.451 -0.128 0 40 GBAB COC1(CNC(=O)C(=O)NCc2cccs2)CCN(S(C)(=O)=O)CC1 1889269648 QBWIGFDTMLQMQK-UHFFFAOYSA-N 389.499 -0.079 0 40 GBAB CO[C@H]1CN(C(C)=O)CCCN(Cc2cn[nH]c2)CCCCOC[C@H](O)[C@@H]1O 2037971347 RMJDGDNFRQVOQI-FHWLQOOXSA-N 398.504 -0.003 0 40 GBAB N=C(N)NCCC[C@H](NC(=O)OCCCCn1ccc(N)nc1=O)C(=O)O 5845621 GHBFOTASJAWXOK-JTQLQIEISA-N 383.409 -0.952 0 40 GBAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)c1ccc(C)nc1 32894918 XUFIRMYOUYMMID-CQSZACIVSA-N 397.453 -0.301 0 40 GBAB CC(C)OC(=O)Cn1nc2ccc(S(=O)(=O)N3CCOCC3)cn2c1=O 49408076 QVUZTHNJOPMPNS-UHFFFAOYSA-N 384.414 -0.532 0 40 GBAB CN(C)CCNC(=O)c1nnc2n1C1(CCN(c3ncccn3)CC1)COC2 306133027 LZLNBCCTPSTARV-UHFFFAOYSA-N 386.460 -0.115 0 40 GBAB COCC(=O)N[C@@H]1CCCC[C@@]12CN(c1ccc3nn(C)c(=O)n3n1)CCO2 306137755 RFDLDPVFSZNZJN-FZKQIMNGSA-N 390.444 -0.291 0 40 GBAB O=C(Cc1ccccn1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cccn1)CO2 2332243254 VQJUOHJRCNFYOL-HNNXBMFYSA-N 376.438 -0.085 0 40 GBAB COCCNC(=O)c1ccccc1NC(=O)C(=O)NCCN1CCOCC1 13686521 ATSUFLGSXRBXJH-UHFFFAOYSA-N 378.429 -0.550 0 40 GBAB CNC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2noc(C)n2)cc1 585091368 DXSUARNXRVKYNV-UHFFFAOYSA-N 389.415 -0.797 0 40 GBAB CC(=O)N1CCN(C[C@]2(O)CN(C(=O)Cc3ccccc3)CC[C@H]2O)CC1 585286933 YBEJEHZOZPLPJM-QUCCMNQESA-N 375.469 -0.283 0 40 GBAB Cc1sc2ncn(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c(=O)c2c1C 24875033 GIZGHHJFESXTRG-UHFFFAOYSA-N 375.410 -0.063 0 40 GBAB NC(=O)C(NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C(N)=O 45143109 XLADLHXKHWKRCW-ZETCQYMHSA-N 383.202 -0.743 0 40 GBAB C[C@@H](NC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21)C1CC1 69981994 RDRMAIJHMYESQY-SECBINFHSA-N 390.425 -0.420 0 40 GBAB Cn1cnc2c(N3C[C@H]4CN(S(=O)(=O)N5CCOCC5)C[C@@H]4C3)ncnc21 1888913250 JHHOBSFESIFMPB-STQMWFEESA-N 393.473 -0.692 0 40 GBAB NS(=O)(=O)c1ccc(CCNC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1 70818337 XCDBJRKECQAYMJ-UHFFFAOYSA-N 387.483 -0.583 0 40 GBAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1c[nH]c(=O)n(C)c1=O 79050977 JXSXNYIEUUOSDK-UHFFFAOYSA-N 388.380 -0.051 0 40 GBAB CN1CCN(C(=O)[C@@H]2CN(C(=O)c3csnn3)Cc3ncnn3C2)CC1 1565547763 XAAJKBCEYBGUPB-LLVKDONJSA-N 376.446 -0.824 0 40 GBAB CS(=O)(=O)CCC(=O)N1C[C@H]2[C@H](CC(=O)Nc3cnccn3)COC[C@H]2C1 2055718086 HBNMJJTUYSYARU-MCIONIFRSA-N 396.469 -0.039 0 40 GBAB O=C1N=C(S)NC(=O)[C@H]1C(c1ccccc1)[C@H]1C(=O)N=C(S)NC1=O 1797858 PCAJOJJYWDWFKS-UHFFFAOYSA-N 376.419 -0.113 0 40 GBAB CO[C@H]1[C@@H](O)[C@H](n2ncc3c(SC)nc(SC)nc32)O[C@@H]1[C@H](O)CO 5810047 GUCPOOUUFYZUOO-RBMYMFIASA-N 388.471 -0.103 0 40 GBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccoc2)C[C@@H](C)O1 40089293 YNQXLAFBSLGMLX-BETUJISGSA-N 387.458 -0.045 0 40 GBAB O=C(NC[C@H](O)CN1CCOCC1)C(=O)Nc1ccc(C(F)(F)F)nc1 40267865 QWZAUXOZELPIBU-NSHDSACASA-N 376.335 -0.152 0 40 GBAB CCN1CCn2c(nn(CC(=O)NCc3cccc(OC)c3OC)c2=O)C1=O 98213041 ZWDZIZRNVJTTNZ-UHFFFAOYSA-N 389.412 -0.146 0 40 GBAB CC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c(C)c2C)O[C@H](CO)[C@H](O)[C@@H]1O 216305486 AUEVUAPYHDXNFK-QUZFFSQCSA-N 399.421 -0.206 0 40 GBAB CN1C(=O)N(C)[C@@H]2[C@@H]1N(C)C(=O)N2CCN1C(=O)N(C)[C@H]2[C@H]1N(C)C(=O)N2C 253486917 BAUMTSPYONBXGL-BJDJZHNGSA-N 394.436 -0.980 0 40 GBAB COCCNC(=O)C1(N=c2ccn(C)[nH]2)CCN(c2ncc(F)cn2)CC1 2055745709 WEMZTOIDYLBEKK-UHFFFAOYSA-N 377.424 -0.015 0 40 GBAB CN1CCN(c2ccccc2NC(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)CC1 79046193 POKKYUVRYRZNBK-AWEZNQCLSA-N 386.456 -0.387 0 40 GBAB CN(C)C(=O)CN1C[C@@]23CN(C(=O)c4cccnc4)C[C@@H](C[C@@H]2S1(=O)=O)O3 96146101 SWYBIMCQPIAWQN-KEYYUXOJSA-N 394.453 -0.833 0 40 GBAB CNC(=O)[C@@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CCN1C(C)=O 257255876 KJGDUJYBUCEVCQ-HNNXBMFYSA-N 381.454 -0.562 0 40 GBAB COC(=O)CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148094 LVSZDHLHLYEUMY-UHFFFAOYSA-N 382.380 -0.169 0 40 GBAB CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)CCn1nc2ccccn2c1=O 79094000 WTHWRCISPKXRNY-OLZOCXBDSA-N 381.458 -0.280 0 40 GBAB 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CN1C(=O)C([C@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O 723693 QGPMVTSLBXJDFU-LLVKDONJSA-N 398.375 -0.012 0 40 GBAB CCOC(=O)NC(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 3445207 QOKJNLQCINJXDU-SECBINFHSA-N 383.382 -0.071 0 40 GBAB CC(=O)Nc1cc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(Br)n1 4774174 FMSVOXHOGHKJCB-ODDDBGHMSA-N 387.190 -0.236 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(=O)O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 5347738 XHOZXZYRNREINH-IBWPGLOJSA-N 387.392 -0.082 0 40 GBAB COC(=O)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11905994 XSWAYGQFLXNKKE-UHFFFAOYSA-N 376.412 -0.487 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H]3NC(=O)NC3=O)CC2)cc1 13070614 FUTNNTXGKZFDTI-CQSZACIVSA-N 394.453 -0.184 0 40 GBAB O[C@H](COc1ccc(OC[C@@H](O)CN2CCOCC2)cc1)CN1CCOCC1 19287393 ORVBSZZCPYVXGB-ROUUACIJSA-N 396.484 -0.170 0 40 GBAB CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[nH]c2=O)C1 19573016 RSYNZFGXNRVTJE-RISCZKNCSA-N 396.469 -0.418 0 40 GBAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 27046533 PKCGZXQZMLKZHO-CLSZXSARSA-N 398.419 -0.539 0 40 GBAB Cn1cc(S(=O)(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@H]3C2)cn1 1549162742 VJVKQFYJEFGDGT-CYBMUJFWSA-N 395.441 -0.764 0 40 GBAB Cc1ccccc1CC(=O)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O 1615117779 CDFAIBDWARIDEG-KJWYOANISA-N 389.408 -0.895 0 40 GBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(Cc1cnn(C)c1)CC2 1772595326 MOUZFPNMCBKBNP-QGZVFWFLSA-N 376.505 -0.183 0 40 GBAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCOCC3)cc2)n(C)c1=O 12563123 SZVMXXJAVJHRNT-UHFFFAOYSA-N 398.423 -0.091 0 40 GBAB O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)N(CCO)CCO 32616641 DIYHKUVAHASSLG-UHFFFAOYSA-N 379.457 -0.183 0 40 GBAB O=C(NC1CS(=O)(=O)C1)[C@@H]1C[C@]2(CO1)CN(Cc1ccncc1)CCO2 585102277 VUAMCZSBZRMYRR-DOTOQJQBSA-N 381.454 -0.645 0 40 GBAB O=C([C@H]1[C@H]2COC[C@H]21)N1CCOC[C@]2(CC[C@@H](Cn3ncccc3=O)O2)C1 1565549040 NWDWWMNGPGWNQZ-MBZOWXSBSA-N 375.425 -0.088 0 40 GBAB Cc1cc(=O)n2nc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)sc2n1 22816631 OFSURXSFAYQFPA-GFCCVEGCSA-N 383.499 -0.236 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 105351535 DIQKBRZOZFXDEA-LPRHKYBASA-N 377.372 -0.427 0 40 GBAB Cn1c(C(=O)N2CC3(C2)CN(S(C)(=O)=O)c2nccnc23)cccc1=O 1565556385 SHIODSDLNSHEAJ-UHFFFAOYSA-N 375.410 -0.651 0 40 GBAB COc1ccc(CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC 6887319 CFTIUHWOFJCMRF-UHFFFAOYSA-N 383.426 -0.078 0 40 GBAB COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C2(C)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)C12C 17175683 HRMSHTCEPBXNME-DHOMCHBOSA-N 398.364 -0.679 0 40 GBAB CC1(C)NC(=O)N(CC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)C1=O 19459996 HGOMBVKRQADMGV-UHFFFAOYSA-N 386.408 -0.243 0 40 GBAB COCCNC(=O)CN(C)CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 22011622 ZQASKVPOVLHNBP-GFCCVEGCSA-N 398.485 -0.694 0 40 GBAB NC(=O)C(NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C(N)=O 45143107 XLADLHXKHWKRCW-SSDOTTSWSA-N 383.202 -0.743 0 40 GBAB CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)CO)CC2)c1 95444689 KLZODYJEWHWLJO-UHFFFAOYSA-N 375.834 -0.475 0 40 GBAB O=C1C=CC(=O)N1CCCOCCOCCOCCCN1C(=O)C=CC1=O 5372844 PROZVSYJRWYKBL-UHFFFAOYSA-N 380.397 -0.334 0 40 GBAB COC(=O)C[C@@H]1[C@H](COC(C)=O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1OC(C)=O 5836668 PCQHTOFBKOOUGO-FAXLKDOZSA-N 398.368 -0.583 0 40 GBAB O=C1NC[C@@H](CCC(=O)N2CCOCC2)N2C[C@@H](NC(=S)NC3CC3)C[C@@H]12 15708259 PEXQCGSRPKQLDD-ZNMIVQPWSA-N 395.529 -0.807 0 40 GBAB biogenic,in-vitro CSc1ccc(-c2ccc(=O)n(CC(=O)NCC(=O)NCC(=O)O)n2)cc1 61718584 GKUCMPKFZPPMOI-UHFFFAOYSA-N 390.421 -0.051 0 40 GBAB O=C(O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)cc1 77265030 RMPIKIGTFRZSGB-OAGGEKHMSA-N 379.413 -0.356 0 40 GBAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1 575425514 FQCBKMNELHMHMF-ZIAGYGMSSA-N 377.484 -0.166 0 40 GBAB Cn1cc(CCN2CCN(S(=O)(=O)c3ccc4nc(O)[nH]c4c3)CC2)nn1 625075145 SQCHMLCYIAMMRU-UHFFFAOYSA-N 391.457 -0.054 0 40 GBAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)c1 13030247 VVNRLWBIENQXSF-SNVBAGLBSA-N 393.439 -0.034 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCN(C)CC1 22795207 DIYJJFWVMYYPNT-KRWDZBQOSA-N 378.473 -0.138 0 40 GBAB CCCCn1c(N)c(N(C)C(=S)NCCCN2CCOCC2)c(=O)[nH]c1=O 25571825 XXLLGMBAANDCAY-UHFFFAOYSA-N 398.533 -0.048 0 40 GBAB CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O 95535615 KQRHTCDQWJLLME-XDQVBPFNSA-N 386.493 -0.015 0 40 GBAB O=C(COC(=O)CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)OCCO2 223809340 FNZVGJROYPGFEY-UHFFFAOYSA-N 375.337 -0.120 0 40 GBAB NCCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Cl)c(O)nc3=O)C2)cc1 257334149 YESLXSLECOLQJI-KBPBESRZSA-N 394.815 -0.002 0 40 GBAB COCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16025258 XJDDAAIGTJYBIO-WGDDSDEBSA-N 386.408 -0.681 0 40 GBAB O=C(c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)N1CCOCC1 33330700 BZNOHSORSOJTJU-UHFFFAOYSA-N 380.382 -0.664 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)[C@H]2COCC(=O)N2Cc2cccs2)CC1 90608528 DKQNVJICQNKWEV-CYBMUJFWSA-N 387.483 -0.421 0 40 GBAB Cn1nnnc1COc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1 96101325 SOLOOUNYHQFEND-UHFFFAOYSA-N 380.430 -0.494 0 40 GBAB COc1ccc(S(=O)(=O)NC[C@]2(OCCO)CCSC2)cc1C(N)=O 1565520246 KWPDVXUTPFCFTP-OAHLLOKOSA-N 390.483 -0.043 0 40 GBAB C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CC[C@H](N)C(=O)O)[C@H](C)O 49180788 NFINSJKQOBJWEB-GVXVVHGQSA-N 398.412 -0.647 0 40 GBAB biogenic,in-vitro Nc1nc(=O)c2c(I)cn([C@@H]3C[C@H](O)[C@H](CO)O3)c2[nH]1 146735951 TVQBNMOSBBMRCZ-ACZMJKKPSA-N 392.153 -0.448 0 40 GBAB COCCN1C[C@]2(COCC1=O)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C[C@H]2N(C)C 1565546178 VFRHMGLMRFCSRO-IHRRBPCASA-N 381.473 -0.857 0 40 GBAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)NC2CC2)cc1 36365612 WTSBDEZCASTKBD-OAHLLOKOSA-N 394.453 -0.197 0 40 GBAB COC(=O)c1c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1C 67245806 OJZPZLJGGREARX-UHFFFAOYSA-N 382.398 -0.054 0 40 GBAB O=C(Nc1c[nH]c(=O)[nH]c1=O)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96124019 ATRXKIYYVPJKDT-SNVBAGLBSA-N 383.372 -0.711 0 40 GBAB Cc1ccc(=O)n([C@H](C(=O)NC(CO)(CO)CO)C(=O)c2ccc(F)cc2)c1 199427617 JZZVJNREOPVAIE-INIZCTEOSA-N 392.383 -0.448 0 40 GBAB CC(=O)N1CCN(C(=O)CCc2c(C)nc(N)nc2C)C[C@@H]1C(=O)N(C)C 257281491 OPLQAIJSWYMATD-OAHLLOKOSA-N 376.461 -0.244 0 40 GBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 96124146 BJHCMVVNTYWKCY-QWHCGFSZSA-N 391.457 -0.423 0 40 GBAB CN1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)C[C@H]1C(N)=O 257283629 OZCUHIUADVEYLN-HNNXBMFYSA-N 380.470 -0.142 0 40 GBAB Cn1cc([C@H](NC(=O)N2CCOC[C@H]2CNS(C)(=O)=O)C(F)(F)F)cn1 626539104 CLSYQBIBIGYFDF-MNOVXSKESA-N 399.395 -0.017 0 40 GBAB Cc1cccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 6315303 MOXDUNVYZRIGOE-UHFFFAOYSA-N 385.380 -0.076 0 40 GBAB Cn1c(NC[C@H](O)CO)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 13739126 CXVIOGOLALTIPK-NSHDSACASA-N 393.831 -0.100 0 40 GBAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575425966 JVMGQDKTEFBVIN-NEPJUHHUSA-N 378.428 -0.910 0 40 GBAB COCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(=O)OC)c(=O)n2C 12231874 AJEGREAOKBCBKO-UHFFFAOYSA-N 390.400 -0.481 0 40 GBAB Cc1cccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)[nH]c(=O)n3C)c1 13810797 DZSJRXKWPLGVNM-LBPRGKRZSA-N 388.428 -0.458 0 40 GBAB CNS(=O)(=O)c1ccc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1 31215092 PRFXYMSYMIVNKD-UHFFFAOYSA-N 382.486 -0.169 0 40 GBAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(S(=O)(=O)C2CC2)CC1 42384045 SXEBTNVDKIWLDL-UHFFFAOYSA-N 377.422 -0.081 0 40 GBAB Cn1cc(S(=O)(=O)NCCN(C2CC2)S(=O)(=O)c2cnn(C)c2)cn1 58325037 BFXPJDHNIYRBRQ-UHFFFAOYSA-N 388.475 -0.715 0 40 GBAB CC(C)(C)NC(=O)CN1CCN(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1 22934259 DGFISPABQKTNEN-QGZVFWFLSA-N 388.534 -0.788 0 40 GBAB CS(=O)(=O)N1CCC(C(=O)NCCn2nc3c(cc2=O)CCCC3)CC1 575620510 UOXHQZBQZVPVES-UHFFFAOYSA-N 382.486 -0.090 0 40 GBAB CN1CCN(C[C@@H]2CC[C@]3(COCCN(C(=O)c4ncn(C)n4)C3)O2)CC1 1565554315 XHMFKRTWKQGCFL-YJBOKZPZSA-N 378.477 -0.547 0 40 GBAB C[C@@H](O)[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 12889352 VJGNJUZNNRXTBM-DGFSRKRXSA-N 375.381 -0.284 0 40 GBAB biogenic COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1 575424867 BWTNMKDDOIXMQX-RYUDHWBXSA-N 379.456 -0.774 0 40 GBAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 20758694 PKCGZXQZMLKZHO-WLSVTFSOSA-N 398.419 -0.539 0 40 GBAB CNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)c2ccccc2O1 32770707 WCSYIHCPNVKIDP-AWEZNQCLSA-N 378.410 -0.174 0 40 GBAB O=C(NCC(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1)c1ccccc1 257285733 PIOCYXOVIRTINF-NUJGCVRESA-N 377.441 -0.929 0 40 GBAB Cc1ccc(=O)n(CCNC(=O)C2CN(c3cc(-n4cccn4)ncn3)C2)n1 390826788 PNDDUXSQEOAXCM-UHFFFAOYSA-N 380.412 -0.220 0 40 GBAB Cc1cc(N2CCOCC2)nc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)n1 1889109312 LDCKLYXOMVYHET-UHFFFAOYSA-N 387.444 -0.252 0 40 GBAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCOCC1 11906088 SHYNQECFRBAFGL-UHFFFAOYSA-N 390.439 -0.217 0 40 GBAB CC(=O)O[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4823847 LJUSHLYDDSZMCI-MZXFEWSRSA-N 393.356 -0.268 0 40 GBAB O=C(Cc1ccc2c(c1)OCCO2)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 40094484 QRZNLJPXTOSSJK-CYBMUJFWSA-N 382.438 -0.190 0 40 GBAB O=C(CNC(=O)NC[C@@H]1COc2ccccc2O1)N[C@H]1CCS(=O)(=O)C1 40149940 ZCVWPFKBTPRARQ-NWDGAFQWSA-N 383.426 -0.571 0 40 GBAB O=C1CN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CCN1 72326002 HCUVENNBOIALIZ-IBGZPJMESA-N 385.424 -0.491 0 40 GBAB COCc1cn(C[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]2O)nn1 225500129 STHLCEKFSBWHAA-MPESAESLSA-N 382.442 -0.487 0 40 GBAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575423438 QEKCKSHHXJFLOJ-NEPJUHHUSA-N 377.440 -0.463 0 40 GBAB CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)[C@@H]1CCS(=O)(=O)C1 12685350 BOXRGSZKYWJDNS-GFCCVEGCSA-N 385.442 -0.202 0 40 GBAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)cc1 12945757 HCVTXDNBWQJNKJ-ZFWWWQNUSA-N 398.437 -0.016 0 40 GBAB COc1cc2ncn(CC(=O)NCC(=O)N3CCOCC3)c(=O)c2cc1OC 20735241 FHOVIMKFFWTZMB-UHFFFAOYSA-N 390.396 -0.611 0 40 GBAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24096987 KELMBJIKZYQTQQ-UHFFFAOYSA-N 396.407 -0.883 0 40 GBAB Cc1cc(C(=O)N2CCOC[C@@](O)(CNC(=O)c3ccccn3)C2)nc(N)n1 257260810 LELWRCKVLRUOFV-GOSISDBHSA-N 386.412 -0.604 0 40 GBAB Cn1ccnc1[C@]1(CNC(=O)c2ccc([C@@H]3CCC(=O)N3)cc2)NC(=O)NC1=O 1616034986 IOFIIDYZDRCGBL-DJJJIMSYSA-N 396.407 -0.164 0 40 GBAB COC(=O)C[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1 12573455 VXOAPYSSLVHQGV-CYBMUJFWSA-N 399.407 -0.146 0 40 GBAB O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2[nH]c1=O 14329222 YFRSMMWVTQYVRW-UHFFFAOYSA-N 388.409 -0.483 0 40 GBAB CCOC(=O)N1CCN(S(=O)(=O)NC[C@H](C)CN2CCCC2=O)CC1 58009963 QPCUWAZVXDCIFH-ZDUSSCGKSA-N 376.479 -0.147 0 40 GBAB CC(=O)Nc1ccc(CN(CC2CC2)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 643913421 WVNBARMYJVXPIC-OMQSBVIBSA-N 394.468 -0.301 0 40 GBAB O=C(O)C[C@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3)C(=O)O 12902007 MTRXALBLNJAMCP-LBPRGKRZSA-N 375.337 -0.234 0 40 GBAB biogenic O=C(CCn1ccc(=O)[nH]c1=O)NCCn1cnc(-c2ccccc2)cc1=O 70655833 UKRCSUADVDCTNF-UHFFFAOYSA-N 381.392 -0.033 0 40 GBAB Cc1noc(-c2ccn3c(CNC(=O)CCn4ccc(=O)[nH]c4=O)nnc3c2)n1 225744158 XAGIWTFLTXLKSW-UHFFFAOYSA-N 396.367 -0.356 0 40 GBAB COc1ccc(CCNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC 12140308 IYKCRFXWQJSMKN-UHFFFAOYSA-N 398.441 -0.796 0 40 GBAB Cc1cn([C@H]2CC3(CCN(C(=O)CCN)CC3)OC[C@]2(C)O)c(O)nc1=O 257219401 DGQQJAWRRHGYOM-GUYCJALGSA-N 380.445 -0.320 0 40 GBAB COCCNC(=O)C1(n2ccnc2)CCN(S(=O)(=O)c2cn(C)cn2)CC1 2055713242 LAQCLUDDZUGEOU-UHFFFAOYSA-N 396.473 -0.441 0 40 GBAB C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3435965 VBOSERRWOIYVFK-JTQLQIEISA-N 388.380 -0.789 0 40 GBAB COc1ccccc1N1CCCn2c1nc1c2c(=O)n(CC(N)=O)c(=O)n1C 4249366 NLAJVXCSDQKPJC-UHFFFAOYSA-N 384.396 -0.068 0 40 GBAB CC(C)c1ccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575420465 IWOCWLUFXOLSCY-HUUCEWRRSA-N 376.500 -0.164 0 40 GBAB COC(=O)[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1c(C)noc1C)c1ccnn1C 592890967 KVDJDLBLONHBHF-CABZTGNLSA-N 399.429 -0.278 0 40 GBAB CN(Cc1ccco1)C(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1 57996666 KHKCDYMJJDXYQK-UHFFFAOYSA-N 386.474 -0.567 0 40 GBAB Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@H]2O1 225520553 HSCLOKRTYZRMLU-HIBCTMLNSA-N 393.488 -0.946 0 40 GBAB biogenic,in-vitro COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O 575425055 DMCZNOJZMLLDBA-MNOVXSKESA-N 378.428 -0.910 0 40 GBAB O=C(NC(=S)Nc1nc[nH]n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3256545 NDGUTCYLJQZNBK-UHFFFAOYSA-N 396.454 -0.048 0 40 GBAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)noc1C 9467339 WVKQFYYAGKJFDM-LLVKDONJSA-N 379.460 -0.395 0 40 GBAB COC(=O)[C@@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 13468013 LTCSYAOAYYRGCB-YOGCLGLASA-N 376.408 -0.346 0 40 GBAB COc1ccnc2c1c(=O)n(CC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n2C 15880345 WRVHAHNAELZCFV-UHFFFAOYSA-N 383.364 -0.159 0 40 GBAB CC1=NN(CCN2CCOCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 22906433 GTOREKMZZSMMOL-LBPRGKRZSA-N 375.433 -0.477 0 40 GBAB Cn1nnnc1SCC(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1 96124267 TWMHTSNEDLGWDD-UHFFFAOYSA-N 387.433 -0.978 0 40 GBAB CS(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 96263125 GRVQJEVYRIFDJC-ZDUSSCGKSA-N 384.458 -0.609 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCCCN)[C@H](O)[C@H]1O 257296653 RDTLELIWBURFEI-GVARAGBVSA-N 377.449 -0.462 0 40 GBAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCC(=O)O)[C@H](O)[C@H]1O 257303283 SGOKYRRDCGJQLD-ZHMYYEFOSA-N 378.389 -0.726 0 40 GBAB O=C(NC[C@]1(O)COCCN(C(=O)c2n[nH]c3c2CCCC3)C1)c1cc[nH]n1 257318424 VNVYDKABAGLSSI-GOSISDBHSA-N 388.428 -0.355 0 40 GBAB Nc1nc(SCc2ccccn2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4705718 HXUKVSGGBZUOKA-LIBKGXAOSA-N 390.425 -0.293 0 40 GBAB C[C@H](C(=O)N1CCN(C=O)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13596085 ILHQYQVHGOQVHP-CYBMUJFWSA-N 397.453 -0.087 0 40 GBAB Cn1cc(S(=O)(=O)N2CCCN(c3ccccn3)CC2)c(=O)n(C)c1=O 19656975 HHOBCUIPBSEWAU-UHFFFAOYSA-N 379.442 -0.620 0 40 GBAB CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)CCn1nc2ccccn2c1=O 79093992 WTHWRCISPKXRNY-CHWSQXEVSA-N 381.458 -0.280 0 40 GBAB O=C(c1ccnnc1)N1CC2(C1)[C@@H](COc1ncccn1)CCS2(=O)=O 306125888 DERMDKDEYWSCPA-CYBMUJFWSA-N 375.410 -0.025 0 40 GBAB CN(C)C(=O)CN1CCOC[C@@]2(C1)CN(C(=O)CCc1cncnc1)CCO2 1565548392 YOSCIDXPMMOKGJ-LJQANCHMSA-N 391.472 -0.573 0 40 GBAB Cc1ccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)[nH]c(=O)n3C)cc1 13810792 JKSVVQCXDOCRDS-LBPRGKRZSA-N 388.428 -0.458 0 40 GBAB Cc1ccc(OC[C@H](O)Cn2c(NCCN)nc3c2c(=O)[nH]c(=O)n3C)cc1 13810793 JKSVVQCXDOCRDS-GFCCVEGCSA-N 388.428 -0.458 0 40 GBAB Cc1nc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCOCC3)n2)cn1C 575608474 USQWVRSUDLEFLR-UHFFFAOYSA-N 396.477 -0.705 0 40 GBAB Cc1nc(CN2C[C@@H](O)[C@H](n3cnc4c(=O)n(C)c(=O)n(C)c43)C2)cs1 1615192086 RAQYFNZGXBMTCI-VXGBXAGGSA-N 376.442 -0.384 0 40 GBAB CNC(=O)NC(=O)CSc1nnc(SCC(=O)NC(=O)NC)s1 3395077 WWEAKGNCPKHICT-UHFFFAOYSA-N 378.461 -0.367 0 40 GBAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)c2ccco2)[C@@H](O)[C@H](O)C1)C(N)=O 3840053 VHBNQWVFNALVTA-RGCMKSIDSA-N 379.413 -0.554 0 40 GBAB biogenic,in-vitro C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 7425853 ZJEVMAPFZAHTRK-VXGBXAGGSA-N 389.412 -0.344 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)NC3CC3)CC2)cc1 12945508 OEWPRWLMMHDJMS-UHFFFAOYSA-N 396.469 -0.010 0 40 GBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20567306 XJDDAAIGTJYBIO-NFWAQSGPSA-N 386.408 -0.681 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 575422825 CJTYPSLHBBCMFY-NWDGAFQWSA-N 377.440 -0.463 0 40 GBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)N(C)C 575426301 QTOFGVRDROPHJK-VXGBXAGGSA-N 392.455 -0.682 0 40 GBAB CC(C)(C)OC(=O)[C@@H]1CCON1[C@@H]1O[C@H]([C@H](O)CO)[C@@H]2OC(C)(C)O[C@H]21 5518808 HBSJFQZPUOSZSE-GMDXDWKASA-N 375.418 -0.068 0 40 GBAB CN(C)N([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc12 575426753 ZHZLSCFBSPGLCW-OLZOCXBDSA-N 385.467 -0.140 0 40 GBAB CN(C)C(=O)CN1[C@@H]2CN(C(=O)Nc3cccnc3)C[C@@H]2OCCS1(=O)=O 1534645913 SOTDWBVWUOZZCC-KGLIPLIRSA-N 397.457 -0.584 0 40 GBAB COC(=O)Cn1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 12541363 ZHBQANCZLAYTEH-QWRGUYRKSA-N 379.417 -0.784 0 40 GBAB CCOc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)NC(N)=O)cc1 28854401 WGIGNZXRWVHGDA-JTQLQIEISA-N 387.414 -0.120 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)cc1 575423478 QTZUUZCLPUAMAP-CQSZACIVSA-N 389.499 -0.023 0 40 GBAB Cn1ccc(=NC2(C(=O)N3CCCC3)CCN(C(=O)CS(C)(=O)=O)CC2)[nH]1 2055746177 VJNNNKYMVZJALB-UHFFFAOYSA-N 397.501 -0.718 0 40 GBAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NN1C(=O)NC2(CCCCC2)C1=O 7138813 ZUFNVIPLHSCWSC-UHFFFAOYSA-N 385.380 -0.024 0 40 GBAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)N[C@H]1CCS(=O)(=O)C1 7981464 YPBAPCCZYQIXGD-JTQLQIEISA-N 396.343 -0.286 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)NCCN[C@@H]2CCS(=O)(=O)C2)cc1 575422042 LVMZKWIEXDTWGQ-CQSZACIVSA-N 389.499 -0.622 0 40 GBAB CCc1cnc2c(c1OC)c(=O)n(CC(=O)NC[C@H]1CCCO1)c(=O)n2C 9571556 ZPIAVZOBZGNNDS-GFCCVEGCSA-N 376.413 -0.039 0 40 GBAB O=C(CC[C@@H]1NC(=O)NC1=O)NCCS(=O)(=O)N1CCc2ccccc21 42076066 JFODQPPDUPCMTI-LBPRGKRZSA-N 380.426 -0.517 0 40 GBAB CN1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1 514289617 WTSSIGNBPIFXPC-OFQRWUPVSA-N 391.440 -0.381 0 40 GBAB biogenic,in-vitro O=C(c1ccncc1)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 643913298 PXRFGILWJBDWFL-BRSBDYLESA-N 398.456 -0.816 0 40 GBAB Cn1c(N2CCN(c3nccc(N4CCOCC4)n3)CC2)cc(=O)n(C)c1=O 1888859873 CCDFMGGUCMQRJZ-UHFFFAOYSA-N 387.444 -0.963 0 40 GBAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC(=O)NC(C)(C)C 8707587 WYBCXKTYIYMYPJ-UHFFFAOYSA-N 379.461 -0.122 0 40 GBAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1cc(=O)n(C)c(=O)n1C 10925641 JXXUJFCDOJIZNH-UHFFFAOYSA-N 378.454 -0.103 0 40 GBAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(n2ccnn2)C1 329583668 XQIWTDLAPDTYPI-UHFFFAOYSA-N 377.426 -0.004 0 40 GBAB CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 19715924 TVINZBOKAZENGE-UHFFFAOYSA-N 379.508 -0.081 0 40 GBAB Cc1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)[nH]c(=O)c1CCO 9497015 ZZAQGBMQPGDEMP-UHFFFAOYSA-N 393.425 -0.645 0 40 GBAB CC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2nnc(C(C)C)s2)NC1=O 10059023 FLWCTXWRJARJAK-UHFFFAOYSA-N 384.443 -0.150 0 40 GBAB CN1CCN(CCCNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)CC1 50148627 YWFMSEMYOSXUSV-UHFFFAOYSA-N 388.472 -0.431 0 40 GBAB CC(=O)NCCC(=O)N1CC2(CN(Cc3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1 514290330 XKLGHQUXIAAPTC-ZWKOTPCHSA-N 387.484 -0.560 0 40 GBAB biogenic,in-vitro Cc1nccnc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243089 INVDEEQSBNSHNW-ZDUSSCGKSA-N 395.416 -0.171 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8616446 GCVZNVTXNUTBFB-YPHNTLSLSA-N 393.356 -0.268 0 40 GBAB Cc1cc(NC(=O)C(=O)NC[C@H]2CCCO2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 9039845 RTBZTRJKQLFEBK-LLVKDONJSA-N 386.412 -0.014 0 40 GBAB Cc1nnc(SCC(=O)NCCc2ccc3c(c2)OCCO3)n(N)c1=O 11240513 FAQDXXMYCAZUKZ-UHFFFAOYSA-N 377.426 -0.117 0 40 GBAB COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C)CC2)cc1 20465131 AGZOVYQFQNLZOR-VSZNYVQBSA-N 379.457 -0.838 0 40 GBAB biogenic,in-vitro COCC(=O)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 96243730 POGRRNLKURUEGK-AWEZNQCLSA-N 378.429 -0.395 0 40 GBAB CCS(=O)(=O)CCN1CC2(C1)CN(C)[C@H](C(=O)N1CCCCO1)CO2 248097184 YMMHBWAIXMNDLE-AWEZNQCLSA-N 375.491 -0.640 0 40 GBAB NC(=O)Cn1cc(C[C@@H]2NC(=O)N(CCN3CCCc4ccccc43)C2=O)nn1 548663142 DZSARJFWOJAUJF-HNNXBMFYSA-N 397.439 -0.321 0 40 GBAB CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)cc1 575420772 DWXKZTHRAKOAJN-AWEZNQCLSA-N 389.499 -0.541 0 40 GBAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)c(C)c1 575424064 JXOVOIWBADFJMD-KBPBESRZSA-N 377.484 -0.166 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1 575425098 XNECJGYAFVKPIW-QWHCGFSZSA-N 393.483 -0.465 0 40 GBAB CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](CO)[C@@H](O)[C@H]1O 2562394 QCTHLCFVVACBSA-XEIOYGOASA-N 379.365 -0.576 0 40 GBAB in-vitro CN1C(=O)COc2ccc(NC(=O)C(=O)NCCCN3CCOCC3)cc21 40288347 AMRXJNOIGKERFU-UHFFFAOYSA-N 376.413 -0.181 0 40 GBAB Cn1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2c1CCS(=O)(=O)C2 41070335 KRPNKQKIGCFUJQ-UHFFFAOYSA-N 398.466 -0.532 0 40 GBAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(OC)cc1 575426632 XFSOYIYGMXSOJN-OLZOCXBDSA-N 392.455 -0.115 0 40 GBAB CC(C)OC[C@H](N)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 659284300 GZIPPRLIEWJRBI-AWEZNQCLSA-N 385.490 -0.146 0 40 GBAB CC(=O)NCCNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C 11904172 SCXXFNXDDVHGIF-UHFFFAOYSA-N 389.455 -0.524 0 40 GBAB Cn1cccc(C(=O)N2CCC(CNC(=O)C(=O)Nc3ccon3)CC2)c1=O 43942610 BPEUKKLZSLLBOS-UHFFFAOYSA-N 387.396 -0.020 0 40 GBAB O=C(C1CCOCC1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243183 PTBYHDJQDULJDE-AWEZNQCLSA-N 387.433 -0.157 0 40 GBAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)NC(N)=O 2655021 IFVBJNHFALBKIQ-LLVKDONJSA-N 399.425 -0.244 0 40 GBAB Cn1c(O)c([C@@H]2c3ccc(O)cc3Oc3[nH]c(=O)n(C)c(=O)c32)c(=O)[nH]c1=O 9488002 JUJQYROWBDHTIF-VIFPVBQESA-N 386.320 -0.842 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1O[C@@H]2[C@H](OC(C)=O)C(=O)O[C@H]2[C@H]1OC(C)=O 36644221 PHFIJICSFNYYRD-TVEHIPJCSA-N 391.340 -0.446 0 40 GBAB O=S(=O)(c1c[nH]c2ncccc12)N1CC(S(=O)(=O)N2CCOCC2)C1 96000447 RHSWWMIPLYVRMX-UHFFFAOYSA-N 386.455 -0.402 0 40 GBAB CCNC(=O)C[S@](=O)c1cccc(NS(=O)(=O)N2CCOCC2)c1 585086389 PTLFNLAVDYUUHY-QHCPKHFHSA-N 375.472 -0.081 0 40 GBAB C[C@H](O)CC(C)(C)[C@](N)(OCOCn1cnc2c(O)nc(N)nc21)C(=O)O 1570003294 VVHCDRYGVQZJLD-VXJOIVPMSA-N 384.393 -0.401 0 40 GBAB COCCNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 4337258 NZTLEPWAMIHUQF-CQSZACIVSA-N 379.369 -0.907 0 40 GBAB CCCNC(=O)CN(C)CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 7680017 TYSAFZTVNRCICA-GOSISDBHSA-N 375.429 -0.057 0 40 GBAB NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCOCC3)=NC2=O)cc1 12391083 LCRANXQLTRIQGP-LBPRGKRZSA-N 398.466 -0.007 0 40 GBAB CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)N2CCNC2=O)s1 21762164 YAJYCWNZJSLCCN-UHFFFAOYSA-N 375.428 -0.452 0 40 GBAB CCNc1nc(NCC)nc(NNC(=S)NC[C@H]2CCS(=O)(=O)C2)n1 73667149 JDNHZFXBPIKMOA-SECBINFHSA-N 388.523 -0.039 0 40 GBAB CCOC(=O)[C@@H](CO)NS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 95939406 YBNZOTFNXUHURQ-GFCCVEGCSA-N 389.382 -0.538 0 40 GBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ccc(S(C)(=O)=O)cc2)nn1 1549159194 JPQZIKKEAPZWKG-GVDBMIGSSA-N 396.469 -0.254 0 40 GBAB COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCO)CS(=O)(=O)C3)cc1 10219733 QJXXNAKTRFWIHG-UHFFFAOYSA-N 394.409 -0.644 0 40 GBAB CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1 19866452 UAXDHNAPIWPZBP-UHFFFAOYSA-N 382.486 -0.119 0 40 GBAB CN1CCN(C(=O)CNS(C)(=O)=O)C[C@@H](Cc2cc(N(C)C)ncn2)C1 257203667 ARBBYYOCINEWTJ-ZDUSSCGKSA-N 384.506 -0.976 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 548026472 JGMPYOQYIQXOEF-OCCSQVGLSA-N 398.437 -0.264 0 40 GBAB C[C@H]1CC(=O)N=C(SC(C(=O)N2CCOCC2)C(=O)N2CCOCC2)N1 6469020 PWJIEALVAXXWRZ-NSHDSACASA-N 384.458 -0.930 0 40 GBAB CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O 8643744 UGBOUVVBVAYYMM-HDEZJCGLSA-N 383.420 -0.887 0 40 GBAB biogenic,in-vitro COc1cc(OC)c2c(C)c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1 2120951 WPQMKQXDKDNECR-UHFFFAOYSA-N 392.364 -0.022 0 40 GBAB biogenic CN(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1 24688819 SJIUEWWSZQIRQX-UHFFFAOYSA-N 396.469 -0.084 0 40 GBAB CC(=O)N[C@H]1[C@@H](Oc2ccc3oc(=O)sc3c2C)O[C@H](CO)[C@H](O)[C@@H]1O 216307293 PEEDDTLUTOOVLG-VVSAWPALSA-N 385.394 -0.515 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1 575425099 XNECJGYAFVKPIW-STQMWFEESA-N 393.483 -0.465 0 40 GBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCCC(=O)O)[C@@H]2SC1 8927238 IXUSDMGLUJZNFO-FZMZJTMJSA-N 386.382 -0.457 0 40 GBAB biogenic Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 12977984 OPGUZLPHNGKJRJ-UHFFFAOYSA-N 398.427 -0.670 0 40 GBAB CNc1cc(C2CCNCC2)nc(CN(C)S(=O)(=O)N2CCOCC2)n1 19710061 KUWCOCHMNOKVLV-UHFFFAOYSA-N 384.506 -0.006 0 40 GBAB CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1 20465634 CQZZFRFRINEFOG-MXSMSXNCSA-N 393.488 -0.600 0 40 GBAB biogenic,in-vitro COc1nc(CNS(=O)(=O)c2cnc(NC(C)=O)s2)nc(N(C)C)n1 575607974 RMYDNSUYFATEQL-UHFFFAOYSA-N 387.447 -0.160 0 40 GBAB Cc1cc(=O)n2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)nc2[nH]1 13629550 SXRVATKIWKRGIC-UHFFFAOYSA-N 376.398 -0.768 0 40 GBAB CCCCCn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 96306422 XJPCLXMPFXNGOV-UHFFFAOYSA-N 377.449 -0.779 0 40 GBAB CN1CCc2nc3n(c(=O)c2C1)CCC31CCN(C(=O)c2ncn(C)n2)CC1 585105959 CWNJADYYSYUNRZ-UHFFFAOYSA-N 383.456 -0.063 0 40 GBAB O=C(O)COCCOC(=O)[C@H](Cc1ccccc1F)NC(=O)COCCO 2060996972 MSMCIDDPTWZHOW-AWEZNQCLSA-N 387.360 -0.494 0 40 GBAB NS(=O)(=O)NC1CCN(CCC(=O)NC(=O)NCc2ccccc2)CC1 599645509 AKXFUBMYUZDJAS-UHFFFAOYSA-N 383.474 -0.340 0 40 GBAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1c1ccc(S(N)(=O)=O)cc1 8997684 RTHLOITUVXSAAB-UHFFFAOYSA-N 376.398 -0.388 0 40 GBAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O 12794747 MUBLPXUAEAHSLK-MLGOLLRUSA-N 386.474 -0.409 0 40 GBAB CN1CCN(C[C@@]2(O)CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)CC1 257240364 HTCWBPNYYGAOTF-LJQANCHMSA-N 395.504 -0.692 0 40 GBAB C[C@H]1NC(C(=O)N2CCC3(CC2)C[C@@H](O)CNC3=O)=NN(c2ccccc2)C1=O 1636316649 JEIJHVACGCHOIS-UKRRQHHQSA-N 399.451 -0.186 0 40 GBAB Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5cnn(C)c5)C[C@@H]4C3)nn12 1888903913 VRYHRSUHVILOAE-STQMWFEESA-N 388.457 -0.077 0 40 GBAB COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)CC1 36048040 FZRLIOXEAYGPOR-UHFFFAOYSA-N 392.460 -0.236 0 40 GBAB COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 4337438 IYOQSRQNFMXRCA-ZDUSSCGKSA-N 389.405 -0.949 0 40 GBAB Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 23142042 JLFJWAHBRAJVAT-UHFFFAOYSA-N 394.453 -0.679 0 40 GBAB CCNC(=O)CN1CCN(S(=O)(=O)C2CN(C(=O)c3ccccc3)C2)CC1 95999926 TYOKZLFPUKHAOT-UHFFFAOYSA-N 394.497 -0.406 0 40 GBAB CN(C)c1cccc(C(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)c1 263462227 VWEMQDPCCPCZIW-OAHLLOKOSA-N 399.469 -0.060 0 40 GBAB CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCO3)CCO1 565988676 HDVUQECWUGWRFC-AWEZNQCLSA-N 398.437 -0.191 0 40 GBAB CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(OC)ccc1OC 575421700 LIHKDMUHIQXFAB-RYUDHWBXSA-N 379.456 -0.128 0 40 GBAB CN(C)S(=O)(=O)N1CCC(CNC(=O)C(=O)NCCc2ccccc2)CC1 575615050 FAYDXOADQFHFPA-UHFFFAOYSA-N 396.513 -0.020 0 40 GBAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)cc2O1 13625334 VJCLGKOVFYHEHQ-GXFFZTMASA-N 399.421 -0.211 0 40 GBAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CCNC3=O)CC2)cc1 34868196 ADSKWTVCMKIWHK-ZDUSSCGKSA-N 396.469 -0.058 0 40 GBAB Cc1cc(N2CC[C@]3(NC(=O)Cn4ncn(C)c4=O)CCC[C@H]23)nc(CO)n1 1615611382 LCENVGVEVIZNIL-SCLBCKFNSA-N 387.444 -0.510 0 40 GBAB CC(=O)O[C@@H]1CO[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4808148 COFSRUGVUDSCEZ-KCYZZUKISA-O 381.361 -0.603 0 40 GBAB CCOc1ccc(CC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 6669808 GZUDUDFEACMVSR-UHFFFAOYSA-N 388.424 -0.542 0 40 GBAB Cn1nnnc1-c1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 12552397 MKUHSUXTXIUQCQ-UHFFFAOYSA-N 377.386 -0.925 0 40 GBAB COC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O 19067347 LJKAZRCXNJXHOE-ZDUSSCGKSA-N 387.458 -0.198 0 40 GBAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@H]3CCS(=O)(=O)C3)cc(C3CC3)nc21 29959295 QTDVUYNVMUJDBH-JTQLQIEISA-N 392.437 -0.101 0 40 GBAB NC(=O)Cn1nnn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c1=O 77100199 MUNHUGBLMZUWJS-UHFFFAOYSA-N 388.409 -0.144 0 40 GBAB CN1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)C[C@@H]1C(N)=O 257283630 OZCUHIUADVEYLN-OAHLLOKOSA-N 380.470 -0.142 0 40 GBAB CC1(C)O[C@@H]2[C@@H](C(=O)NCC(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5010520 UWWVNSKOMGIPLG-QOBXEIRBSA-N 378.345 -0.973 0 40 GBAB CCN(C(=O)c1ccc(=O)n(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7986377 UURJDIBYKGSKPK-UHFFFAOYSA-N 396.407 -0.073 0 40 GBAB O=C([C@@H](c1ccccc1)n1cnnn1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71332995 GLJZQCACRXNYEL-HZPDHXFCSA-N 390.469 -0.406 0 40 GBAB CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CCCC(=O)O)[C@H](O)[C@@H]1O 257268851 MNMSUYRGVQYTAF-OBPYKSBLSA-N 378.389 -0.726 0 40 GBAB CN(C)S(=O)(=O)N1CC[C@]2(COCc3cnc(N4CCOCC4)nc32)C1 2055796112 XEQQDPBBXWKHRW-MRXNPFEDSA-N 383.474 -0.407 0 40 GBAB CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)CC(C)=C3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O 4506709 MENWXWKPIZQEAC-KVQRZVDBSA-N 381.381 -0.968 0 40 GBAB Nc1nc(NCCc2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 5395598 XVCLWWVXSSFVJE-VYHVBIQSSA-N 386.412 -0.325 0 40 GBAB CCOC(=O)CNC(=O)CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1 12413376 WAUCQXADDJZRSS-UHFFFAOYSA-N 383.426 -0.229 0 40 GBAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccoc2)C[C@@H](C)O1 40089295 YNQXLAFBSLGMLX-CHWSQXEVSA-N 387.458 -0.045 0 40 GBAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1 48331517 NPWWXRYEISYBGO-ZDUSSCGKSA-N 393.469 -0.031 0 40 GBAB Cn1ccnc1-c1nnc2n(c1=O)CC[C@@]21CCN(C(=O)c2ccnn2C)C1 306132048 KWODCGUCENRXOE-GOSISDBHSA-N 380.412 -0.040 0 40 GBAB COc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](CN3CCN(C)CC3)[C@@H]2O)cc1 514288386 BYENKJLPGYBMIV-YESZJQIVSA-N 385.486 -0.651 0 40 GBAB biogenic,in-vitro O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 1442487 ZAWCISVWOZBSNA-UHFFFAOYSA-N 397.453 -0.704 0 40 GBAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(=O)n(C)c(=O)n1C 11288172 HHIJOPIHLLPSEA-UHFFFAOYSA-N 383.382 -0.903 0 40 GBAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1 19607475 KPYGBLDWRUZSOB-JTQLQIEISA-N 390.439 -0.360 0 40 GBAB CS(=O)(=O)N1CCN(C(=O)[C@@H]2COCC(=O)N2Cc2cccs2)CC1 90608526 DKQNVJICQNKWEV-ZDUSSCGKSA-N 387.483 -0.421 0 40 GBAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N[C@H]1CCS(=O)(=O)C1 6552675 WCRVOGBNWBLJQR-ZDUSSCGKSA-N 397.453 -0.029 0 40 GBAB CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12 9431635 VIIXULHATXWUAS-NHYWBVRUSA-N 394.409 -0.182 0 40 GBAB CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O 12603865 GSORDLIFNBCYKN-HDEZJCGLSA-N 398.435 -0.496 0 40 GBAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)CN(C)C1=O 12630592 PXZAWIYUALNLMF-UHFFFAOYSA-N 384.414 -0.222 0 40 GBAB COc1cc(C(=O)NCC(=O)O[C@H](C)C(=O)NC(N)=O)cc(OC)c1OC 28850088 SZOARNGXZZSYGA-MRVPVSSYSA-N 383.357 -0.431 0 40 GBAB COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCO)C(=O)[C@H]1C2 36575216 NSNQPBNQFCOJTJ-CYBMUJFWSA-N 377.397 -0.109 0 40 GBAB biogenic CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2o1 239309358 HKIKAXXIWJHWLY-QEVGBQTESA-N 394.376 -0.547 0 40 GBAB biogenic,in-vitro COC(=O)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1c(C)noc1C)c1ccnn1C 592890969 KVDJDLBLONHBHF-JOYOIKCWSA-N 399.429 -0.278 0 40 GBAB CCOCCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C 4248931 JABGHKKDRHZDON-UHFFFAOYSA-N 392.460 -0.833 0 40 GBAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575423440 QEKCKSHHXJFLOJ-RYUDHWBXSA-N 377.440 -0.463 0 40 GBAB Nc1nc(SCc2ccccn2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4705716 HXUKVSGGBZUOKA-NFOTXUCKSA-N 390.425 -0.293 0 40 GBAB CN1Cc2c(C(=O)N3CCNC(=O)C3)ncn2-c2ccccc2S1(=O)=O 105134212 UDRRVCXWIFONDB-UHFFFAOYSA-N 375.410 -0.422 0 40 GBAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc1 9126271 IDIBPNJIOYQOSG-SNVBAGLBSA-N 393.512 -0.273 0 40 GBAB CCOC(=O)CNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1CCCOC 11845161 WKUKBBAOZGIYBJ-UHFFFAOYSA-N 380.401 -0.632 0 40 GBAB CC(C)NC(=O)CN1CCN(CN2C(=O)NC3(CCN(C)CC3)C2=O)CC1 22935281 NFUFXEWRJINBHT-UHFFFAOYSA-N 380.493 -0.898 0 40 GBAB C[C@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 95486475 DMJNNHOOLUXYBV-HRRXFJGFSA-N 383.470 -0.308 0 40 GBAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NCCN2CCOCC2)C1=O 96230979 OQJGVNNTTADPPK-HNNXBMFYSA-N 390.440 -0.046 0 40 GBAB Cn1cnnc1S(=O)(=O)C1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1 240067972 SFXBKRRWAWFNIJ-UHFFFAOYSA-N 398.466 -0.336 0 40 GBAB Cn1c(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc(=O)n(C)c1=O 1889091737 FXMAYNGSAZRKIF-UHFFFAOYSA-N 387.444 -0.963 0 40 GBAB O=C(NC[C@H]1CC[C@]2(COCCN(S(=O)(=O)C3CC3)C2)O1)c1ccnnc1 2055794515 XQUVDQSHRFXFMO-PBHICJAKSA-N 396.469 -0.051 0 40 GBAB Cc1ccc(SCc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1 5663049 BKVLYCMVGJHIAQ-DSJMHWKBSA-N 380.422 -0.251 0 40 GBAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCCCCC1 8982666 FYAJAXCQYNSPJN-CYBMUJFWSA-N 381.520 -0.268 0 40 GBAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccc(S(N)(=O)=O)s1 11204981 FSFSWUZCXFLWHG-UHFFFAOYSA-N 395.470 -0.109 0 40 GBAB Cc1cc(C)n(CCCNC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1 22929689 SENKNXBHZBZPMS-QGZVFWFLSA-N 397.545 -0.189 0 40 GBAB CN1N=C(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)CCC1=O 30648266 XPJRPGDSSDOUQS-UHFFFAOYSA-N 382.424 -0.053 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N([C@@H]1CS(=O)(=O)C[C@@H]1O)N(C)C 575422605 NOPULVMZMIORQY-NEPJUHHUSA-N 378.472 -0.371 0 40 GBAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCCCN2CCOCC2)C1 585292137 WWYPHDUVWHELOK-CTNGQTDRSA-N 391.512 -0.135 0 40 GBAB Cc1cc(C(=O)N2CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C2)ccn1 643913300 PXVPWRFKNULPJJ-BSDSXHPESA-N 382.457 -0.134 0 40 GBAB CS(=O)(=O)CCC(=O)N1CCO[C@@H]2[C@H](CNC(=O)c3cnccn3)CC[C@H]21 2055729627 AOODUGXOWFMGQJ-JGGQBBKZSA-N 396.469 -0.353 0 40 GBAB O=C(Cc1ccc2[nH]cnc2c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 19654689 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CC(C)NC(=O)[C@H]1CN(S(C)(=O)=O)C[C@@H]1c1ccnc(N2CCOCC2)n1 19450179 NMEZJHYPFJMDAQ-KBPBESRZSA-N 397.501 -0.187 0 40 GBAB C[Sn]1(C)O[C@@H]2[C@H](CO)O[C@@H](n3ccc(O)nc3=O)[C@@H]2O1 263599108 IORAZJVDUSTYMV-PRYCXDIZSA-N 390.968 -0.676 0 40 GBAB Cc1cc(N2C[C@H]3OC[C@H](CNS(=O)(=O)C4CC4)[C@H]3C2)n2ncnc2n1 306126591 DZTHNAHJKDDLJL-IACUBPJLSA-N 378.458 -0.034 0 40 GBAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)[C@@H]1CS(=O)(=O)C[C@@H]1O 575422850 OMAYLCSSUFFXBI-MNOVXSKESA-N 393.439 -0.763 0 40 GBAB CN(C)S(=O)(=O)[C@@H]1CN(c2cc(=O)n(C)c(=O)n2C)C[C@H]1C(F)(F)F 663904753 DKJGMPSWYFGOBA-RKDXNWHRSA-N 384.380 -0.658 0 40 GBAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 5361291 ACBBNQRBACANHL-RYUDHWBXSA-N 391.428 -0.234 0 40 GBAB Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575423418 PZWTYWMGSSWYJC-STQMWFEESA-N 377.440 -0.463 0 40 GBAB CCn1cc(CN2C[C@@H](C(=O)NC3CS(=O)(=O)C3)C[C@H]3OCC[C@H]32)cn1 2056225296 JHLLVSUBTKILOF-NUEKZKHPSA-N 382.486 -0.204 0 40 GBAB CC(=O)NCCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2 96147330 CAJZEXSXWHLDHC-UHFFFAOYSA-N 377.426 -0.128 0 40 GBAB O=C(NC1CCCC1)c1nnc2n1CCN1CCN(C(=O)C3CC(O)C3)C[C@@H]21 585109947 RPEHMNXZMDMHPQ-ZALBZXLWSA-N 388.472 -0.080 0 40 GBAB COCCN1C[C@H]2C(=O)N(C)C3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)CC3)[C@@H]2C1 1565550725 DTGMDPWKTHDNNH-UUAJXVIYSA-N 377.485 -0.094 0 40 GBAB O=C(CN1CCOCC1)N1CCO[C@@]2(COCC(=O)N(c3ccccc3)C2)C1 2037985788 WFVDUAONEGUBBC-FQEVSTJZSA-N 389.452 -0.020 0 40 GBAB Cn1c(=O)c2c(ncn2C[C@H]2CO[C@]3(O2)C(=O)Nc2ccccc23)n(C)c1=O 16363746 UBQGVRVOEIKRMK-XTZNXHDOSA-N 383.364 -0.346 0 40 GBAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCN(S(=O)(=O)C2CC2)CC1 44227369 PVBPPRNVABTDFT-UHFFFAOYSA-N 392.437 -0.674 0 40 GBAB CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426468 UCZZMMDQEFHKEQ-NXEZZACHSA-N 383.831 -0.183 0 40 GBAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(c3ncccn3)C2)C1 585101351 ZSOHXLYSRGIYSG-WBMJQRKESA-N 379.442 -0.105 0 40 GBAB 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40 GBAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H]1CC[C@H]2C(=O)OC 104288266 FTIXWUBFTAXERU-BEUHDKJDSA-N 386.353 -0.506 0 40 GBAB O=C1[C@H](N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)CCN1c1ccccc1 107498500 ROTZGSGMWQAIAB-IXDOHACOSA-N 379.482 -0.433 0 40 GBAB O=C(O)COCCOC(=O)[C@H](Cc1ccsc1)NC(=O)COCCO 2060999804 PPZDGPYTBJKSAV-LBPRGKRZSA-N 375.399 -0.571 0 40 GBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2105819 GCVZNVTXNUTBFB-RKOGSIPDSA-N 393.356 -0.268 0 40 GBAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CC2)cc1 3016102 OBMVQGAIWCAWSN-OAHLLOKOSA-N 397.453 -0.173 0 40 GBAB C[C@H](CCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCCC1 19654741 RDLMWVLLSNTZKX-MRXNPFEDSA-N 388.534 -0.028 0 40 GBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 96124147 BJHCMVVNTYWKCY-CHWSQXEVSA-N 391.457 -0.423 0 40 GBAB COC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)C(=O)OC 1597546688 IHGFIAFFDAEUAO-OLZOCXBDSA-N 383.376 -0.967 0 40 GBAB 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