smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)OCO2 9365501 YEPOELMSWARPBQ-UHFFFAOYSA-N 303.274 -0.418 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccc2c(c1)OCO2 14240250 RZDMDJAQNSZYCD-UHFFFAOYSA-N 317.301 -0.376 0 40 DBAB Cc1[nH]ncc1CCCNC(=O)NCCNS(C)(=O)=O 45539036 NXADQRKIEQZUCZ-UHFFFAOYSA-N 303.388 -0.501 0 40 DBAB CC(C)(CNC(=O)CN1CCC[C@@H]1C(N)=O)N1CCOCC1 61759389 HCXVQXRLPDFDQW-GFCCVEGCSA-N 312.414 -0.837 0 40 DBAB COc1cc(C)nc(N2CCN(C(=O)c3nc(=O)[nH][nH]3)CC2)n1 69660437 AZOGYVGGBNAZRG-UHFFFAOYSA-N 319.325 -0.833 0 40 DBAB COCCCOC1CN(C(=O)N[C@H]2CCS(=O)(=O)C2)C1 89410314 LTJPDFPLAKNIRK-JTQLQIEISA-N 306.384 -0.380 0 40 DBAB O=C(COC[C@H]1CCS(=O)(=O)C12CNC2)N1CCCC1 247747083 SCVNBGUZMNAOAU-LLVKDONJSA-N 302.396 -0.598 0 40 DBAB NC(=O)[C@@H]1CC[C@H](CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)O1 349055420 SFGZQWXHTCOZJM-SAXRGWBVSA-N 319.361 -0.023 0 40 DBAB Cn1cc(S(=O)(=O)NCc2ccccc2)c(=O)n(C)c1=O 4337472 HTIPFHQMGHKUJF-UHFFFAOYSA-N 309.347 -0.438 0 40 DBAB O=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CCS(=O)(=O)C1 12695133 MPQBQZIGWLZGBQ-LLVKDONJSA-N 321.362 -0.357 0 40 DBAB COCC(=O)Nn1ccc2c(cnc3nc(SC)nn32)c1=O 38784066 UAFXIKXIOOODQX-UHFFFAOYSA-N 320.334 -0.122 0 40 DBAB O=C1NCCCC[C@@H]1NC(=O)N1CCN(c2ncccn2)CC1 45669069 FXKKJHNSFQYCBQ-LBPRGKRZSA-N 318.381 -0.023 0 40 DBAB CN1C[C@@H](C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)CC1=O 48325732 QEFMGKRMVSKMPD-QWRGUYRKSA-N 317.411 -0.748 0 40 DBAB CCCN([C@H]1CCNC1)S(=O)(=O)c1cc(C(N)=O)n(C)c1 71330422 IUDLJDRNDKDEHA-JTQLQIEISA-N 314.411 -0.113 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNC(=O)C2CCC2)C1 96206053 IWNMNTDIIXVMLQ-YPMHNXCESA-N 302.396 -0.189 0 40 DBAB CC(=O)N1CCN(C(=O)c2cn(C)nc2C)C[C@H](C(N)=O)C1 257245131 IOEBHAVWPHUXPB-LLVKDONJSA-N 307.354 -0.866 0 40 DBAB COCc1nc(OC)cc(N2CC3(C[C@@H](O)CNC3=O)C2)n1 1548522968 IBSRRYYMEYBRQJ-SECBINFHSA-N 308.338 -0.681 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(c4cnccn4)[C@H]3C2)c1 2056225451 YHJJNLPQOWOFFG-STQMWFEESA-N 314.349 -0.060 0 40 DBAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCO[C@H](C(=O)O)C1 43701221 CAMZCGLLGVHZHS-ZJUUUORDSA-N 320.367 -0.888 0 40 DBAB O=C(CN1CCCCCC1=O)NC[C@@H]1CCS(=O)(=O)C1 44719487 WRMSUIBNUDIDEK-NSHDSACASA-N 302.396 -0.060 0 40 DBAB O=C(CN1CCC[C@H]1Cn1cncn1)N[C@@H]1CCCCNC1=O 69511880 NVSNBIJDJFUVIP-QWHCGFSZSA-N 320.397 -0.473 0 40 DBAB O=C1CCSC[C@H](C(=O)NCCCn2ncccc2=O)N1 75171509 PADGHXGKCLVJIN-SNVBAGLBSA-N 310.379 -0.629 0 40 DBAB CN(C)C(=O)COC[C@H]1CN(S(C)(=O)=O)Cc2cncn21 247968727 HBLZXNDICWYQAA-LLVKDONJSA-N 316.383 -0.696 0 40 DBAB CN1C[C@H](NC(=O)C2=Cc3ccccc3OC2)[C@H](C(N)=O)C1 257232681 GLXWZNXXFJAXRX-OLZOCXBDSA-N 301.346 -0.006 0 40 DBAB CN1C(=O)N(C)[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@H]21 4126357 XMFICYZJZLFAAI-WCTZXXKLSA-N 314.298 -0.969 0 40 DBAB O=C(CN1CCC(CO)CC1)N1CCN(c2ncccn2)CC1 40528291 RTPYAZDVFMDYCT-UHFFFAOYSA-N 319.409 -0.171 0 40 DBAB O=C(Cn1nnc2ccccc21)NC[C@H]1CCS(=O)(=O)C1 44723858 BQBJSBRTERDYEI-SNVBAGLBSA-N 308.363 -0.018 0 40 DBAB CCCNC(=O)CN1CCN(c2ncccc2C(N)=O)CC1 69530898 AYLWCQSGPWKBSR-UHFFFAOYSA-N 305.382 -0.171 0 40 DBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN[C@@H](C)Cn2cccn2)C1=O 69594927 JDQMIQDEIYOIRO-IINYFYTJSA-N 322.369 -0.387 0 40 DBAB CC(=O)N1CCN(C(=O)c2cncs2)[C@H](C(=O)N(C)C)C1 72368437 NQIHKVNGBBLPMT-JTQLQIEISA-N 310.379 -0.096 0 40 DBAB CNC(=O)CO[C@H]1CO[C@]2(CCN(Cc3nccn3C)C2)C1 96072298 UDKOBNUSUWZEEC-IUODEOHRSA-N 308.382 -0.084 0 40 DBAB O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)/N=c1\[nH]cn[nH]1 96114178 IZDFVJIKLOTSHN-SECBINFHSA-N 300.278 -0.694 0 40 DBAB biogenic CO[C@H]1CNC[C@H]1NC(=O)c1cc(Cn2cc(C)cn2)on1 195554080 VPBKCUWIZOQEBJ-OLZOCXBDSA-N 305.338 -0.056 0 40 DBAB O=C(Cn1cccnc1=O)N1CC[C@@](O)(CN2CCCC2)C1 257296708 REARABJFVLCUKT-OAHLLOKOSA-N 306.366 -0.698 0 40 DBAB CCCCCCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O 12660175 BLVTUXHUFBIYLY-NSHDSACASA-N 324.381 -0.170 0 40 DBAB biogenic CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(=O)N[C@@H]1CC 37187860 BOKFFBPTIZXMLT-SECBINFHSA-N 310.354 -0.673 0 40 DBAB O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cccc(-n2cnnn2)c1 85468349 MALGTKRYOJFOPD-NQBHXWOUSA-N 303.322 -0.476 0 40 DBAB COCCNC(=O)[C@H]1CN(Cc2ccnn2C)[C@@H]2CCO[C@H]12 108535311 ZMBKTRYGIASJQA-BFHYXJOUSA-N 308.382 -0.228 0 40 DBAB CC(=O)N1CCN(C(=O)c2ccnn2C)C[C@H]1C(=O)N(C)C 257326120 WVXDHTZERVTADI-LBPRGKRZSA-N 307.354 -0.819 0 40 DBAB CN(CC1CCN(Cc2ncc[nH]2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585290458 DJXUDOKEBCPNFF-FMKPAKJESA-N 324.425 -0.326 0 40 DBAB CN(C)C(=O)Cn1cc(I)c(=O)[nH]c1=O 1350609 KTCFXWPMYTZDBJ-UHFFFAOYSA-N 323.090 -0.771 0 40 DBAB CC(CO)(CO)NC(=O)N[C@H]1CC(=O)N(c2ccccc2)C1 5123054 FCOIQNHOOASSGJ-NSHDSACASA-N 307.350 -0.166 0 40 DBAB CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)OCCCO2 40489839 XFVKRBFWHOVVPG-UHFFFAOYSA-N 300.336 -0.046 0 40 DBAB O=C(CN1CCN(C(=O)NCCn2ccnc2)CC1)NC1CC1 43312086 OWVYUERJRSBRQD-UHFFFAOYSA-N 320.397 -0.511 0 40 DBAB CC(=O)N1CCN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1 102793367 XLSNVXRDIDBBHH-BETUJISGSA-N 319.361 -0.372 0 40 DBAB CCN(C(=O)CN1CCC[C@H]1CO)[C@@H]1CCS(=O)(=O)C1 106865548 QMYVCVNRZZTODI-NWDGAFQWSA-N 304.412 -0.521 0 40 DBAB CCN1C(=O)CCc2cc(S(=O)(=O)NCC(N)=O)ccc21 252501041 UBWRDWNGSWIEFG-UHFFFAOYSA-N 311.363 -0.251 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccnc2N)[C@H](C(=O)N(C)C)C1 257272216 NBMGIRHIGUPTEJ-LBPRGKRZSA-N 319.365 -0.575 0 40 DBAB Cn1c(N)c(C(=S)NC(=O)C2CCCC2)c(=O)n(C)c1=O 3351105 RNIFLBZHNPGKRC-UHFFFAOYSA-N 310.379 -0.352 0 40 DBAB COC(=O)C(C)(C)NC(=O)C1CCN(S(C)(=O)=O)CC1 23152104 VMPJFNHUIWMSBL-UHFFFAOYSA-N 306.384 -0.274 0 40 DBAB CS(=O)(=O)N1CCN(CCNC(=O)c2ccco2)CC1 49707029 UJMMEVBVCIZVAG-UHFFFAOYSA-N 301.368 -0.413 0 40 DBAB CS(=O)(=O)N1CC[C@H]2C[C@@H](C(=O)N3CCOCC3)O[C@@H]2C1 96042945 ZOKGHJPCQPIUIF-SDDRHHMPSA-N 318.395 -0.716 0 40 DBAB CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 100017736 RYEFFICCPKWYML-YUGQFRRVSA-N 310.302 -0.867 0 40 DBAB world COC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 101163735 NBIJWBIYEALZSO-ZYHUDNBSSA-N 315.285 -0.064 0 40 DBAB C[C@@]1(O)CCN(C(=O)CCCCN)C[C@H]1n1ccc(O)nc1=O 257261986 LJNVOXFWOIVLAN-IAQYHMDHSA-N 324.381 -0.398 0 40 DBAB Cc1noc(C)c1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 5196626 ZBTVISRRWMOHFW-SECBINFHSA-N 316.335 -0.248 0 40 DBAB O=C(C[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@@H](O)[C@H]1O)NC1CC1 12603910 QKMWZBDVGKFIIX-UZGDPCLZSA-N 324.333 -0.833 0 40 DBAB biogenic,in-vitro COC(=O)CNC(=O)CCCn1nnc2ccccc2c1=O 32102897 HAJMXNUBTYUYHG-UHFFFAOYSA-N 304.306 -0.139 0 40 DBAB O=S1(=O)C[C@@H]2NC(=S)N(CCCN3CCOCC3)[C@H]2C1 40166520 UTZHJCRIXAUDQV-QWRGUYRKSA-N 319.452 -0.936 0 40 DBAB C[C@@H](NC(=O)CC1CCCC1)C(=O)NCCNS(C)(=O)=O 69323627 MAWJSGWJZYYKDU-SNVBAGLBSA-N 319.427 -0.263 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1c1cc(CO)[nH]n1 72385321 IIXXCROYSYHGEW-LBPRGKRZSA-N 316.383 -0.384 0 40 DBAB CC(=O)N1CCC(NC(=O)CN2CCn3ccnc3C2)CC1 97201496 AJAHMEOLRGIVHS-UHFFFAOYSA-N 305.382 -0.174 0 40 DBAB O=C(O)CN1CC[C@@H](N2C(=O)c3ccccc3S2(=O)=O)C1=O 853004585 VISJPHWXEHKWNQ-SECBINFHSA-N 324.314 -0.483 0 40 DBAB O=C(NC1=NCCS1)C1=CN2CCS(=O)(=O)N=C2C=C1 15631330 WRGNNWMTIKUTSI-UHFFFAOYSA-N 312.376 -0.297 0 40 DBAB Cn1c(CN2CCC[C@H](Cn3cncn3)C2)cc(=O)n(C)c1=O 71875097 QBEXBTOOFFYZRH-LBPRGKRZSA-N 318.381 -0.412 0 40 DBAB CN(C[C@@H]1CN(CCn2cncn2)CCO1)c1cccnn1 83859278 MHNJSGDTIZDHNC-CYBMUJFWSA-N 303.370 -0.095 0 40 DBAB COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H](C(=O)OC)C[C@H]1C(=O)OC 96028285 WXORPFRDBYGNKY-KYXWUPHJSA-N 316.306 -0.063 0 40 DBAB CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1 111939127 CIMDIIQVXFOQLJ-QWRGUYRKSA-N 305.377 -0.535 0 40 DBAB Cc1cn[nH]c1[C@H]1COCCN1S(=O)(=O)N1CCOCC1 257228895 FVTIPKVNFROJSS-LLVKDONJSA-N 316.383 -0.332 0 40 DBAB Cc1ccc(=O)n(CC(=O)N2CCO[C@@H](c3cnccn3)C2)n1 257238544 HLNFAINHCRBVPO-CYBMUJFWSA-N 315.333 -0.058 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ccccn2)C1 257337080 YRGVEBOOPSIAJT-GFCCVEGCSA-N 304.350 -0.252 0 40 DBAB Cn1cc(-c2noc(CNS(=O)(=O)N3CCCC3)n2)cn1 585149406 OWLQNCNYOCDXEY-UHFFFAOYSA-N 312.355 -0.100 0 40 DBAB CNC(=O)OCc1nc([S@](C)=O)n(C)c1COC(=O)NC 5502703 NRFPJXGEYXQGFP-OAQYLSRUSA-N 318.355 -0.131 0 40 DBAB CCN(c1ccc(OCC(=O)NCCO)cc1)S(C)(=O)=O 19937752 FKPXOYKRZWBONI-UHFFFAOYSA-N 316.379 -0.040 0 40 DBAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44893093 PVWCWHYGQMUKJQ-MRVPVSSYSA-N 304.310 -0.687 0 40 DBAB Cc1nn(C)c(C)c1CC(=O)NCC1(C(N)=O)CCOCC1 47909141 UOVPZSHHJRUYHJ-UHFFFAOYSA-N 308.382 -0.022 0 40 DBAB Cc1ccc(Cl)c(O[C@H](C)C(=O)NC(C(N)=O)C(N)=O)c1 51348752 LSIMDLFQBTXERJ-SSDOTTSWSA-N 313.741 -0.129 0 40 DBAB CCN(Cn1nc2ccccn2c1=O)[C@@H]1CCS(=O)(=O)C1 54357710 ZZTXNJDQMOPHFY-LLVKDONJSA-N 310.379 -0.038 0 40 DBAB CNC(=O)CN1CCC(NC(=O)N2CCSCC2)CC1 89386105 LRAHQFFUAOQMPP-UHFFFAOYSA-N 300.428 -0.045 0 40 DBAB CCNC(=O)c1cccc(NC(=O)CN2C[C@H](O)C[C@@H]2CO)c1 95446853 BTCGBNNGBLUNEB-ZIAGYGMSSA-N 321.377 -0.198 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)c2cncc(C)c2)C[C@H]1O 257324471 WOUOELOFEANZAK-UKRRQHHQSA-N 307.350 -0.536 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 4556940 JWIYLOHVJDJZOQ-QPKOPYBWSA-N 308.286 -0.081 0 40 DBAB Cc1noc([C@H](C)N2CCN(CC(=O)N3CCNC3=O)CC2)n1 69392278 STERQVIKDTWUAB-JTQLQIEISA-N 322.369 -0.392 0 40 DBAB CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(C(=O)CN)C1 257292958 QNOYYKSMFIUIQE-SECBINFHSA-N 300.384 -0.447 0 40 DBAB CO[C@@H]1CCN(CCC(N)=O)C[C@H]1CC(=O)N1CCOCC1 585273948 GXBRBUXRWGDUIE-CHWSQXEVSA-N 313.398 -0.552 0 40 DBAB O=C([C@@H]1CN(C(=O)C2CC(O)C2)[C@@H]2CCO[C@H]12)N1CCCC1 1565554514 TWWDZIQBFGVRPV-YTPFDHIKSA-N 308.378 -0.004 0 40 DBAB COCC(=O)N1C[C@@H]2CN(c3ccc4nnc(C)n4n3)C[C@@H]2C1 1888844176 UDIFKPDTHYOLOM-TXEJJXNPSA-N 316.365 -0.026 0 40 DBAB Cc1cc(N(C)C)nc(N2CCN([C@@H]3COC[C@@H]3O)CC2)n1 2087122222 LQDIUFWSTNDINN-OLZOCXBDSA-N 307.398 -0.267 0 40 DBAB CC1(C)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21 22061608 XKPDAYWPKILAMO-ICQCTTRCSA-N 323.309 -0.888 0 40 DBAB in-vitro CC(=O)N[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCC1 40476109 GRQYJMDWWUKJSP-RYUDHWBXSA-N 302.396 -0.015 0 40 DBAB CCOc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1 40556314 RHJCUUDBGSEMNH-UHFFFAOYSA-N 322.350 -0.268 0 40 DBAB CN(C(=O)N[C@@H]1CCCCNC1=O)[C@@H]1CCS(=O)(=O)C1 48273841 USSDSDCMNYXDIW-NXEZZACHSA-N 303.384 -0.516 0 40 DBAB Cc1nc2n(n1)C[C@H](NCCCS(=O)(=O)N(C)C)CC2 72268006 ROYBGRROPXLJDE-LLVKDONJSA-N 301.416 -0.228 0 40 DBAB CCCn1nnnc1CN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O 84759142 UWNFBGFAFSZHHH-AWEZNQCLSA-N 321.385 -0.012 0 40 DBAB O=CNCCCCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21 217401724 LCZSVMHECCXPLZ-QWRGUYRKSA-N 303.384 -0.516 0 40 DBAB Cc1ccc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)cn1 585288323 VFTCVEAJSHSTPI-KFWWJZLASA-N 321.377 -0.732 0 40 DBAB Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4830569 WUHZZVWKGCJQHU-TXRROPDSSA-N 300.702 -0.722 0 40 DBAB CC(=O)OCCN(CCOC(C)=O)C(=O)[C@H](C)OC(C)=O 5641127 VRQHUGPMGXNRMU-VIFPVBQESA-N 303.311 -0.107 0 40 DBAB CCCn1nc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)ccc1=O 40497138 KOXAZTWQEVUFPE-JTQLQIEISA-N 313.379 -0.182 0 40 DBAB O=C1CNC(=O)N1CC(=O)N1CCCC[C@H]1Cn1cccn1 72279911 VSQJCWMERRZNCW-NSHDSACASA-N 305.338 -0.184 0 40 DBAB CCOCC(=O)N[C@@H]1CC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O 257223236 DWMIXFDAUJHGOL-UMVBOHGHSA-N 313.398 -0.805 0 40 DBAB CN(CCC(=O)N1CCNC[C@H]1C(N)=O)c1ccc(F)cc1 257324918 WQTHWLZEABFSPO-ZDUSSCGKSA-N 308.357 -0.062 0 40 DBAB Cc1cc(=O)c(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c[nH]1 524735478 DYTNXJDRUOSYMS-VIFPVBQESA-N 300.336 -0.635 0 40 DBAB CCOCC(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCO2)C1 575405003 GIXCPLDNVFEODI-GFCCVEGCSA-N 308.338 -0.033 0 40 DBAB O=C([C@@H]1CCCN(c2ccc3nnnn3n2)C1)N1CCOCC1 14141039 RMWOZHZTXABRJY-LLVKDONJSA-N 317.353 -0.406 0 40 DBAB Cn1nc(C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 14246419 BLKKYOPAUOHHEP-VIFPVBQESA-N 321.358 -0.150 0 40 DBAB OC[C@@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@H](O)[C@H]1O 15206344 BWMXDESAZVPVGR-VNUKXSOBSA-N 307.302 -0.587 0 40 DBAB in-vitro C[C@@H]1C[C@@H](C)CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1 16475816 SEBRLETVMXFWLS-NXEZZACHSA-N 308.382 -0.173 0 40 DBAB CC(=O)NCC(=O)N1CCN(CCN(C)C)c2ncccc2C1 96198839 GAXSVQUEXBZXHX-UHFFFAOYSA-N 319.409 -0.072 0 40 DBAB Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)NC(=O)NC2=O 97606076 PILFBFRVSSZWKJ-UHFFFAOYSA-N 305.338 -0.149 0 40 DBAB CCN1CCn2nnc(CNC(=O)CC3(O)CCC3)c2C1=O 1565556318 CLEXHESUGKXSMO-UHFFFAOYSA-N 307.354 -0.325 0 40 DBAB CN(C)C(=O)NCCN(CCNC(=O)N(C)C)C(=O)N(C)C 5160463 ZTKKEMCXWSQYSE-UHFFFAOYSA-N 316.406 -0.488 0 40 DBAB Nn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccco1 11668713 HIQNFGKBTMEOHL-UHFFFAOYSA-N 308.323 -0.104 0 40 DBAB CC(C)NC(=O)COn1nnc2ccc(S(C)(=O)=O)cc21 14358065 MOUAOJYLMPKLEL-UHFFFAOYSA-N 312.351 -0.212 0 40 DBAB CNC(=O)NC(=O)CCN1C[C@H](C(=O)NC)Oc2ccccc21 44072936 HUCGFALQTAEPMD-GFCCVEGCSA-N 320.349 -0.154 0 40 DBAB Cc1cc2n(n1)C[C@@H](CNC[C@@H](O)CN1CCCC1=O)CN2 58299899 FOJZHNBITVYCQB-QWHCGFSZSA-N 307.398 -0.194 0 40 DBAB CCCC[C@@H](NC(N)=O)C(=O)N1CCN(C[C@@H](C)O)CC1 71871394 NDCOUTZQNDAKOD-VXGBXAGGSA-N 300.403 -0.262 0 40 DBAB O=C1CN(C(=O)[C@@H]2CN(c3ccc(F)cc3)CCO2)CCN1 72352802 RTZILOYITBCHCR-ZDUSSCGKSA-N 307.325 -0.011 0 40 DBAB O=C(NC[C@]1(COc2cnccn2)C[C@H](O)[C@H](O)C1)C1CC1 107430455 XIZOCVJHKMBBKP-JJLQDPRZSA-N 307.350 -0.116 0 40 DBAB biogenic,in-vitro Cc1cccc2nc(C(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)cn12 585283643 CKHMKTRVSFWZEU-QKCSRTOESA-N 305.334 -0.259 0 40 DBAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C)CC2)N[C@@H]1c1ccco1 19818122 IBVCFWSBQAFPDR-VXGBXAGGSA-N 320.349 -0.157 0 40 DBAB O=c1cc(CO)oc2c1OCN([C@@H]1CCS(=O)(=O)C1)C2 19880762 JNKNMXRISCPVSQ-MRVPVSSYSA-N 301.320 -0.529 0 40 DBAB CCCc1nnc(NC(=O)Cn2ccc(=O)n(C)c2=O)s1 30571200 HNXJZNHUBVMLMD-UHFFFAOYSA-N 309.351 -0.010 0 40 DBAB C[C@@H](CNC(=O)Cn1cnc2c(cnn2C)c1=O)N1CCCC1 46408501 JPTYFNFSYGWNRS-NSHDSACASA-N 318.381 -0.270 0 40 DBAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CC[C@@H](N)C3)cnc21 97019405 XAJDPOWSANBEPR-SNVBAGLBSA-N 317.349 -0.332 0 40 DBAB CN(CC(=O)N1CCN(C)C[C@H](C(N)=O)C1)Cc1cccnc1 257287454 PQAXYHYGHUGLHK-AWEZNQCLSA-N 319.409 -0.611 0 40 DBAB CN1CCN(Cc2cccc(OCCO)c2)C[C@@H](C(N)=O)C1 257321135 WAFGTOGHSMPUAY-AWEZNQCLSA-N 307.394 -0.093 0 40 DBAB Cn1nnc2cc(S(=O)(=O)N[C@H]3C(=O)NCC3(C)C)ccc21 585094111 BLFWNECJEBJAGU-NSHDSACASA-N 323.378 -0.229 0 40 DBAB Cn1cnnc1CN1CCO[C@@H](C(=O)N2CCSCC2)C1 1888850094 MAIJEHUYTYCEJD-LLVKDONJSA-N 311.411 -0.409 0 40 DBAB Nc1nc(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Br 1690831 KISUPFXQEHWGAR-LYFYHCNISA-N 306.116 -0.771 0 40 DBAB NC(=O)[C@H]1CCCN(C(=O)Cn2nnc3ccccc3c2=O)C1 27240844 WJVZEODWYWKCCW-JTQLQIEISA-N 315.333 -0.485 0 40 DBAB O=C1C[C@@H](C(=O)O)c2c(nc(N3CCSCC3)[nH]c2=O)N1 40175464 QYJGMBOUWOUTNH-ZCFIWIBFSA-N 310.335 -0.167 0 40 DBAB O=C(CS(=O)(=O)c1nnc2ccccn12)NC[C@@H]1CCCO1 44948173 CLHBVNGLZBTLKT-JTQLQIEISA-N 324.362 -0.202 0 40 DBAB Cc1cc(CNC(=O)N2CCN(S(C)(=O)=O)CC2)on1 64230208 KSGFZOQYHQZROO-UHFFFAOYSA-N 302.356 -0.230 0 40 DBAB COCC(=O)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1 514290067 RPVYRAQJPWMYEG-KOLCDFICSA-N 312.347 -0.417 0 40 DBAB biogenic,in-vitro CC(C)N(C)C(=O)C1=NO[C@]2(CCCN(C[C@H](O)CO)C2)C1 585101099 DIFCDSXQCXXEKN-SWLSCSKDSA-N 313.398 -0.183 0 40 DBAB O=C1N[C@H]2[C@@H]3N1CN(CCO)CN3C(=O)N2C1CCCCC1 12363189 ZGAQCFFLGNFHMQ-VXGBXAGGSA-N 309.370 -0.043 0 40 DBAB CN(CC(N)=O)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 48601383 KOFNXASTNZWVMI-UHFFFAOYSA-N 320.392 -0.585 0 40 DBAB CCn1cnnc1CNC(=O)NC[C@H](O)CN1CCCCC1 65453723 BLGFDSCEJNLUAS-LBPRGKRZSA-N 310.402 -0.056 0 40 DBAB CC(=O)N[C@H]1CCCN(C(=O)N[C@H]2CCS(=O)(=O)C2)C1 69326631 ALPLOVGPXNGVJD-QWRGUYRKSA-N 303.384 -0.516 0 40 DBAB CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NC1=NCC(=O)N1 69779376 JBBQTFQEQUHXJV-QMMMGPOBSA-N 312.395 -0.074 0 40 DBAB Cn1c(CN2CCC[C@@H]2Cn2cccn2)cc(=O)n(C)c1=O 70039397 RUXUPUNYRAAODN-GFCCVEGCSA-N 303.366 -0.055 0 40 DBAB CCn1nccc1C(=O)N1CCN(CCS(C)(=O)=O)CC1 72256230 FOOIPAHWGWFDTD-UHFFFAOYSA-N 314.411 -0.295 0 40 DBAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCOCC1 225752535 OPQPMVOMQCIOLA-MROQNXINSA-N 310.350 -0.521 0 40 DBAB COCC(=O)N1CC[C@H](O)[C@@H](N2CCN(C(C)=O)CC2)CC1 257220564 DLFOZGANIWSGJI-KBPBESRZSA-N 313.398 -0.851 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccnc2N)[C@@H](C(=O)N(C)C)C1 257272215 NBMGIRHIGUPTEJ-GFCCVEGCSA-N 319.365 -0.575 0 40 DBAB CC(=O)N[C@@]12CN(C)C[C@@H]1CCN(Cc1cnc(O)nc1O)C2 257337899 YUYGALFZERJSRV-SWLSCSKDSA-N 321.381 -0.470 0 40 DBAB Cn1ccnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)c1=O 278860644 LYOCHRVTVLIYFT-SNVBAGLBSA-N 312.395 -0.169 0 40 DBAB CCN(C(=O)c1cc(C)nc(N(C)C)n1)[C@@H]1COC[C@@H](O)[C@H]1O 585285492 DTUJWMFNDVHEKN-UPJWGTAASA-N 324.381 -0.566 0 40 DBAB CN(C)S(=O)(=O)N1CC(Oc2ccnc(C(N)=O)c2)C1 1889217918 VFERAKLYRNORLL-UHFFFAOYSA-N 300.340 -0.950 0 40 DBAB O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@@H]1CCS(=O)(=O)C1 13552206 OQQGWUNQKILZHF-SECBINFHSA-N 321.358 -0.231 0 40 DBAB COC(=O)CSc1nc2nc(CC(=O)OC)cc(O)n2n1 18077412 VYIUHXNJXXPOII-UHFFFAOYSA-N 312.307 -0.190 0 40 DBAB CN1CCc2ncnc(N(C)C[C@H](O)CN3CCCC3=O)c2C1 65478760 GHGNLQJKSMIEBZ-LBPRGKRZSA-N 319.409 -0.116 0 40 DBAB Cn1cncc1CN1CCN(C(=O)CN2CCOCC2)CC1 177244132 XYUWOJHNGZSLGI-UHFFFAOYSA-N 307.398 -0.604 0 40 DBAB NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O 225518101 OOCIYQPSRQMAJM-AGACJPFCSA-N 306.309 -0.511 0 40 DBAB biogenic,in-vitro COCC(=O)NC[C@H]1CN(c2ncccn2)Cc2ccnn21 247810804 CMXZBQHZLKRIMZ-LBPRGKRZSA-N 302.338 -0.003 0 40 DBAB CC(=O)NCC(=O)N1CCOC[C@@H](Cc2cc(O)ncn2)C1 257203751 ARMQQCLPDBQGGC-NSHDSACASA-N 308.338 -0.664 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CCC[C@@H](Oc2ccncn2)C1 575604957 JFOOZGULFZDKOM-LLVKDONJSA-N 318.333 -0.005 0 40 DBAB O=C1NCCN1C(=O)NCC1(OCCO)CCSCC1 828765314 FVDXHHXAZFLOGH-UHFFFAOYSA-N 303.384 -0.004 0 40 DBAB O=C1C[C@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@@H]1O2 1072505 ZNMYEXIBTAYDLI-IYYTYJHQSA-N 309.299 -0.086 0 40 DBAB CC(C)c1nc(SCC(N)=O)c2c(=O)n(C)c(=O)n(C)c2n1 4266125 OZLGYSMOOMUFHQ-UHFFFAOYSA-N 323.378 -0.272 0 40 DBAB CC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21 18998684 HHBYLWZRIZJQTB-UHFFFAOYSA-N 315.127 -0.215 0 40 DBAB Cc1cc(OCC(=O)N2CCN(CC(=O)NC3CC3)CC2)no1 36389552 YQILHENUOVNVMC-UHFFFAOYSA-N 322.365 -0.215 0 40 DBAB CC(C)(C)[C@H](O)CN1CCN(CC(=O)N2CCNC2=O)CC1 69630519 CEXMOFHNKZSJCM-GFCCVEGCSA-N 312.414 -0.437 0 40 DBAB COCC(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCC(=O)N(C)C 96057874 IHKDVRDIGOYOOH-MISXGVKJSA-N 300.355 -0.504 0 40 DBAB CNC(=O)C[C@@]1(COC)CN(C(=O)Cn2ccnc2C)CCO1 585277984 OISIHWUMBCDVLB-HNNXBMFYSA-N 324.381 -0.428 0 40 DBAB C[n+]1ccc(C(=O)NCCCNC(=O)c2cc[n+](C)cc2)cc1 1881002 JGSXBUWCHRZUKD-UHFFFAOYSA-P 314.389 -0.115 0 40 DBAB O=C(COC(=O)[C@@H]1CCC(=O)N1)NCc1ccc2c(c1)OCO2 3297009 DMVWQNWJMCIFKN-JTQLQIEISA-N 320.301 -0.147 0 40 DBAB O=C(O)C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O 13682064 FPYTYHKUTSPICW-JTQLQIEISA-N 319.273 -0.490 0 40 DBAB NC(=O)CN1CCC(NC(=O)Cn2nnc3ccccc32)CC1 43122410 QNSOGPWZRBLIDV-UHFFFAOYSA-N 316.365 -0.503 0 40 DBAB O=C1C[C@H](C(=O)NCCNC(=O)c2ccc(F)cc2F)CN1 65401512 SVJOSEGVZPYERM-QMMMGPOBSA-N 311.288 -0.053 0 40 DBAB NC(=O)C(NC(=O)CCCc1nc2ccccc2o1)C(N)=O 65514388 XLJCLQHPMIRPMM-UHFFFAOYSA-N 304.306 -0.394 0 40 DBAB CNC(=O)C1CCN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 89385998 QVWZWSCCYVSMTE-SNVBAGLBSA-N 317.411 -0.411 0 40 DBAB COCCCOC1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 89410312 LTJPDFPLAKNIRK-SNVBAGLBSA-N 306.384 -0.380 0 40 DBAB CCN1CCn2c(nn(CC(=O)Nc3cc(C)on3)c2=O)C1=O 98213011 OBQQSCRKOKUUQH-UHFFFAOYSA-N 320.309 -0.544 0 40 DBAB COCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO 217457959 ILMFRMOVXAGTCY-UHFFFAOYSA-N 318.351 -0.286 0 40 DBAB COC1(CNC(=O)[C@H]2CCOC2)CCN(S(C)(=O)=O)CC1 1889166609 BCVUOMMWCQBVSV-NSHDSACASA-N 320.411 -0.420 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H](CNCC(=O)O)C(=O)O)cc1 17354788 PLKJHPHPDQHWRG-SNVBAGLBSA-N 316.335 -0.599 0 40 DBAB Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(cnc21)C(=O)CCC3 19962340 DQWNVNAZGIVNIL-UHFFFAOYSA-N 303.274 -0.301 0 40 DBAB NS(=O)(=O)c1ccc(CCC(=O)N2CCNC(=O)C2)cc1 40461198 WSAKVWIZTBYPJB-UHFFFAOYSA-N 311.363 -0.775 0 40 DBAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCCNc1cnccn1 47492854 GZKMORHNEUNJLV-JTQLQIEISA-N 313.383 -0.571 0 40 DBAB CN(C(=O)NCCCN1CCCC1=O)[C@@H]1CCS(=O)(=O)C1 53909329 VPYBKMOXSMULJF-LLVKDONJSA-N 317.411 -0.173 0 40 DBAB Cc1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCN(C)C(=O)C3)CCO2)n1 78888595 OQZHASXCYGISPV-QWRGUYRKSA-N 307.354 -0.119 0 40 DBAB COc1ccc2nnc(CNC(=O)c3ccc[n+]([O-])c3)n2n1 253473531 VTKQRSGBSPIRAY-UHFFFAOYSA-N 300.278 -0.304 0 40 DBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)c3cc[nH]n3)[C@H]2O)CC1 257247122 IXPHZFYDQLFGMF-MRVWCRGKSA-N 321.381 -0.805 0 40 DBAB Cc1cccnc1C(=O)N[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257267093 MFYAASHRBYSNSK-LALPHHSUSA-N 318.377 -0.556 0 40 DBAB CCS(=O)(=O)N1CC[C@H](O)[C@@H](N2CCN(C)CC2)CC1 257298029 RJUWTJISHZYZFH-STQMWFEESA-N 305.444 -0.591 0 40 DBAB COCC(=O)N[C@@H]1CN(Cc2ccc(OCCO)cc2)C[C@H]1O 257305113 SOMKSFABLRCAPN-HUUCEWRRSA-N 324.377 -0.635 0 40 DBAB O=C([C@H]1CCS(=O)(=O)C1)N1CC[C@@](O)(CN2CCCC2)C1 257323562 WKXIYEDWYBNQLU-GXTWGEPZSA-N 316.423 -0.520 0 40 DBAB CC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5147959 UQDJQEWOWXEFHJ-UHFFFAOYSA-N 304.310 -0.781 0 40 DBAB O=C1NCC(=O)N2CCN(C(=O)CCc3cccnc3)C[C@@H]12 65459904 ATJBRVUAQGTQAZ-LBPRGKRZSA-N 302.334 -0.817 0 40 DBAB C[C@@H](CN1CCN(C)CC1)NC(=O)[C@@H]1CCS(=O)(=O)C1 97001560 XVTRFGNDZIVTMC-NWDGAFQWSA-N 303.428 -0.827 0 40 DBAB COc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)nn1 225440182 MAXAJGWYFOLAMR-GHMZBOCLSA-N 320.349 -0.057 0 40 DBAB CCN(C[C@]1(C)Cc2c(N)nc(N)nc2O1)C(=O)/C=C/C(=O)O 257296497 RDCPTMNICZUTIT-NNTXTVRGSA-N 321.337 -0.176 0 40 DBAB O=C(NC[C@]1(O)CN(Cc2ccsc2)C[C@H]1O)c1c[nH]cn1 257315982 VDPOBODERSQKAH-OCCSQVGLSA-N 322.390 -0.191 0 40 DBAB O=C1CN([C@@H]2CC[C@@H](NC(=O)c3ccsc3)[C@H]2O)CCN1 257323180 WJBADDAZBHTIMJ-NQBHXWOUSA-N 309.391 -0.198 0 40 DBAB CCN1CCN(C(=O)NC[C@@](C)(O)CCOC)C(=O)C1=O 1565523450 PFONFVIWOYEOLF-ZDUSSCGKSA-N 301.343 -0.826 0 40 DBAB CNC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1 44895166 UFBLOJOYBMQMKU-UHFFFAOYSA-N 318.443 -0.529 0 40 DBAB CC(C)CN1CCC(NC(=O)Cn2ccc(=O)n(C)c2=O)CC1 52985573 PEEODWAFCHVNAK-UHFFFAOYSA-N 322.409 -0.216 0 40 DBAB COC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1 72305455 FUBCWWJEVDEDPW-QWRGUYRKSA-N 318.395 -0.274 0 40 DBAB O=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O 100927013 ZCVZLFODMQEZFF-XBDZVADHSA-N 317.297 -0.138 0 40 DBAB CC(C)OCCN1CCN(C(=O)c2nccnc2C(N)=O)CC1 266817040 RBXOFUHWWGLZKQ-UHFFFAOYSA-N 321.381 -0.242 0 40 DBAB COCC(=O)N1C[C@H]2OC[C@@H](CNC(=O)c3ccnnc3)[C@H]2C1 575406625 ZHRDHNBLCRAWGB-JHJVBQTASA-N 320.349 -0.674 0 40 DBAB C[C@@H](C(=O)N1CCN(C=O)CC1)N1C(=O)c2ccccc2C1=O 290751 KWBXTWSVRUHIHM-NSHDSACASA-N 315.329 -0.028 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O 4275845 XLMQIFNHFQBSND-SBJFKYEJSA-N 311.334 -0.682 0 40 DBAB NC(=O)c1ccccc1NCC(=O)N[C@H]1CCS(=O)(=O)C1 10843507 ZLYOKHSCQICAEW-VIFPVBQESA-N 311.363 -0.499 0 40 DBAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)NC[C@@H]1CCCO1 22800126 SWFRTLZCRCABTD-AWEZNQCLSA-N 324.425 -0.822 0 40 DBAB CN(C)S(=O)(=O)N1CCN(Cc2ncc(Cl)n2C)CC1 27430195 KJXZQQJSXOZWSY-UHFFFAOYSA-N 321.834 -0.003 0 40 DBAB C[C@H]1COCCN1C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1 29915071 QREYCUFZNVEVHJ-QMMMGPOBSA-N 304.306 -0.517 0 40 DBAB CCc1n[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)n1 89289783 NGEXKYIBXLDROY-SNVBAGLBSA-N 318.337 -0.326 0 40 DBAB COC(=O)[C@@H](O)CNS(=O)(=O)c1cccc(N(C)C)c1 97104187 SOTIQEBHAJEDES-NSHDSACASA-N 302.352 -0.435 0 40 DBAB O=C(O)[C@@H]1CCCN1C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100120031 RAPHDROTCZRLOT-ZIIUWJBSSA-N 318.329 -0.131 0 40 DBAB Cn1cncc1CN1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108534280 TYAOGARSRHDOAW-STQMWFEESA-N 314.411 -0.345 0 40 DBAB Cc1cnc(C(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cn1 225678861 LOCZSPGLNJVHMX-UHFFFAOYSA-N 321.362 -0.183 0 40 DBAB CCc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575420460 IVARDRBUIVSZIL-NWDGAFQWSA-N 319.404 -0.315 0 40 DBAB CCN1CCn2nnc(CNC(=O)Cc3nc(C)no3)c2C1=O 1565555828 QKVTXZARQHLHDG-UHFFFAOYSA-N 319.325 -0.696 0 40 DBAB Cn1c(CN2CCN(c3ncccn3)CC2)cc(=O)n(C)c1=O 57879031 UJJFMOSGSVSYIC-UHFFFAOYSA-N 316.365 -0.804 0 40 DBAB CC[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCN1C[C@@H](C)O 95403650 KUPPDTHKGARVGA-VXGBXAGGSA-N 310.398 -0.102 0 40 DBAB O=C(O)c1cc(S(=O)(=O)NCCO)ccc1NCCO 217589614 GTFPSMDYZPHANG-UHFFFAOYSA-N 304.324 -0.940 0 40 DBAB Cc1nc(CC(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cs1 257216338 CUCWOMQAJOYBGS-NXEZZACHSA-N 319.408 -0.885 0 40 DBAB C[C@@]1(C(=O)NCc2ccccn2)CN(S(C)(=O)=O)CCO1 257291801 QIQLDNKUZBAINK-ZDUSSCGKSA-N 313.379 -0.252 0 40 DBAB OCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1 257295096 QWYYPSPGVOGQEV-IRXDYDNUSA-N 322.405 -0.065 0 40 DBAB CCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CCCC(=O)O 7262454 LEJQKBWHZBPLPW-JTQLQIEISA-N 314.338 -0.088 0 40 DBAB in-vitro CN(C)c1nc(N)nc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1 32769224 GQAGVGAUIXSRPX-LBPRGKRZSA-N 323.382 -0.553 0 40 DBAB Cn1cc(CCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1 54832757 NOJQZHMAPFTTNT-UHFFFAOYSA-N 305.338 -0.447 0 40 DBAB CC(=O)N1C[C@@H]2[C@H](C1)C(=O)NC21CCN(S(C)(=O)=O)CC1 96143529 CSNCYGWTGOLSDL-WDEREUQCSA-N 315.395 -0.995 0 40 DBAB C[C@@H]1CN(S(=O)(=O)CCNCc2cnn(C)c2)C[C@@H](C)O1 97159110 YVWNESDVGKMIEW-VXGBXAGGSA-N 316.427 -0.051 0 40 DBAB C[C@H](Cn1cccn1)C(=O)N1CCC2(CC1)NC(=O)NC2=O 97789436 CSCNPEHWVGZJNY-SNVBAGLBSA-N 305.338 -0.280 0 40 DBAB CN(C)c1nc(CNC(=O)C2CC2)nc(N2CCOCC2)n1 575607272 RUFDXLHIIOYXEO-UHFFFAOYSA-N 306.370 -0.200 0 40 DBAB Cc1noc(CC(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)n1 1614928403 DAOXYQBDFGXKFZ-SECBINFHSA-N 308.338 -0.183 0 40 DBAB CN(Cc1cncn1C)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 1615152507 BMTNXTVJTSSWAZ-IIAWOOMASA-N 321.425 -0.434 0 40 DBAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC=O 6126684 SEOUOOVGJTUWCA-SOAFEQHCSA-N 309.318 -0.053 0 40 DBAB CCCCN(C)S(=O)(=O)NCCCNS(C)(=O)=O 58266467 XTDJTZUKBGIEID-UHFFFAOYSA-N 301.434 -0.508 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H](C)n2ccnc2)CC1 72269670 YXNNMXAEPXRCHN-KGLIPLIRSA-N 310.398 -0.014 0 40 DBAB COc1ccc(NC(=O)C(=O)[C@H]2NC(=S)NC2=O)c(OC)c1 102941416 ZWXGVEPRAAYEPQ-SECBINFHSA-N 323.330 -0.416 0 40 DBAB C[C@@H]1Cc2cc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)ccc2O1 226795204 RCHNUTZTFGPTHV-SSDOTTSWSA-N 318.285 -0.320 0 40 DBAB NC(=O)[C@@H]1CC[C@H](CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)O1 349055421 SFGZQWXHTCOZJM-VZZFWQQMSA-N 319.361 -0.023 0 40 DBAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCCO)cc1 408588106 CINWKESXSAFYTP-SECBINFHSA-N 302.352 -0.530 0 40 DBAB Cn1c(O)nc2cc(C(=O)N3CCC[C@](O)(C(N)=O)C3)ccc21 551890839 ICCCDLNQVLCYIV-OAHLLOKOSA-N 318.333 -0.269 0 40 DBAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(N)=O)cc1 3485093 JCTNCUBPJFDIBV-UHFFFAOYSA-N 300.336 -0.308 0 40 DBAB CCOCC(=O)N1CCN(c2ncnc3c2nnn3C)CC1 13532415 HGUZMJOOTZUSIW-UHFFFAOYSA-N 305.342 -0.557 0 40 DBAB C[C@H]1CN(CCNS(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1 44937145 MZLKLHYGNZVRLQ-PHIMTYICSA-N 302.400 -0.192 0 40 DBAB CC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 57681163 QRXBACILKXKZHO-CHKWXVPMSA-N 301.368 -0.645 0 40 DBAB in-vitro CS(=O)(=O)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1 96197603 JWIUUKOSGIILHO-UHFFFAOYSA-N 324.366 -0.952 0 40 DBAB Cn1nc(C(=O)N2CC[C@@H](Oc3cccnn3)C2)ccc1=O 225409310 IATJQVFDYBQSQO-SNVBAGLBSA-N 301.306 -0.136 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2nc(C)cc2C)C1 257199682 AALUICRNBHLKTI-ZDUSSCGKSA-N 307.398 -0.364 0 40 DBAB CC(=O)Nc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)ccn1 257252855 JWIVAVGDXKNAGX-GFCCVEGCSA-N 319.365 -0.471 0 40 DBAB CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]1O2 1565549906 IWMPGBZJFJPTHX-GARJFASQSA-N 307.354 -0.431 0 40 DBAB COCCN1C[C@@H]2CN(C(=O)c3cc(C(C)=O)[nH]n3)C[C@@H]2C1=O 1565555519 JKDKPUGGTMHSIM-MNOVXSKESA-N 320.349 -0.211 0 40 DBAB C[C@@H](OC(=O)c1ccc(C(=O)O[C@H](C)C(N)=O)cc1)C(N)=O 5691678 TYCZOJBOJPQYOH-HTQZYQBOSA-N 308.290 -0.252 0 40 DBAB CC(C)c1nc2n(n1)C[C@@H](NC[C@@H](O)CN1CCOCC1)CC2 71876953 XWDFQCNKIXGPPK-UONOGXRCSA-N 323.441 -0.001 0 40 DBAB CN(C)c1cc(C[C@@H]2CNCCN(S(C)(=O)=O)C2)ncn1 72343712 MJKIXEXQQNJBNR-LLVKDONJSA-N 313.427 -0.434 0 40 DBAB O=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc12 101254795 WJFHBZYDHHWPRW-ARILJUKYSA-N 307.302 -0.574 0 40 DBAB CS(=O)(=O)N1C[C@H](C(=O)N2CCCCO2)[C@H]2OCC[C@H]21 108526675 JPGZSAFGDQVFTJ-HBNTYKKESA-N 304.368 -0.411 0 40 DBAB NC(=O)COc1ccc(S(=O)(=O)NCCO)cc1Cl 226687905 PSWQIPWXEDZNLX-UHFFFAOYSA-N 308.743 -0.525 0 40 DBAB COc1nc(=N[C@H]2CCN(C3CCOCC3)C2)nc(OC)[nH]1 1889090326 AOWHPQOCXDIDRD-JTQLQIEISA-N 309.370 -0.024 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCO 2027171 FANAKSKHVYKEMU-UHFFFAOYSA-N 303.116 -0.432 0 40 DBAB CNC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(C)c1 8233378 RZYFICAKJNMWOL-UHFFFAOYSA-N 307.306 -0.276 0 40 DBAB O=C(NCCNC(=O)c1nc(C2CC2)no1)c1cnccn1 21453665 NKHYKJSSWMTWBD-UHFFFAOYSA-N 302.294 -0.103 0 40 DBAB CNC(=O)Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 40497079 MKCQHZGNAVVSIB-UHFFFAOYSA-N 316.317 -0.536 0 40 DBAB C[C@H]1CCCCN1CCNC(=O)N1CCN(CC(N)=O)CC1 45315101 XALWYKDRYOZGNW-ZDUSSCGKSA-N 311.430 -0.327 0 40 DBAB CC(C)N(CCCNC(=O)[C@@H]1CC(=O)N(C)C1)S(C)(=O)=O 47044433 JTKFXAYUSTXEKP-LLVKDONJSA-N 319.427 -0.359 0 40 DBAB C[C@@]1(C(N)=O)CN(C(=O)c2cc3c([nH]c2=O)CCC3)CCO1 72379812 QZHMGKMGXOEZGY-HNNXBMFYSA-N 305.334 -0.420 0 40 DBAB C[C@@H](O)CN1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1 75131252 AIIDWNRCIHEZIY-GFCCVEGCSA-N 321.377 -0.311 0 40 DBAB Cn1cc(I)c(=O)n(CC(C)(C)O)c1=O 95438721 NTKJGCFGPQSJNQ-UHFFFAOYSA-N 324.118 -0.078 0 40 DBAB CNC(=O)[C@]1(C)CN(C(=O)CN2CCCCCC2=O)CCO1 257226000 FISIZKWJQBDLJT-HNNXBMFYSA-N 311.382 -0.248 0 40 DBAB CC(=O)N1C[C@H](NC(=O)COc2ccccc2)[C@H](C(N)=O)C1 257272615 NDCCHEGIOCXDSC-OLZOCXBDSA-N 305.334 -0.486 0 40 DBAB O=C(CCn1ncc2ccccc21)N[C@@H]1COC[C@@H](O)[C@H]1O 643585138 KVAVNQGWWQBRJQ-KYOSRNDESA-N 305.334 -0.337 0 40 DBAB C[C@@H]1C[C@H]1C(=O)NCC(=O)N1CCN(c2ncccn2)CC1 28432211 UEEFZAGEXIWXAD-VXGBXAGGSA-N 303.366 -0.103 0 40 DBAB C[C@@H]1COCCN1C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1 29915068 QREYCUFZNVEVHJ-MRVPVSSYSA-N 304.306 -0.517 0 40 DBAB COC(=O)C(C)(C)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 32816767 HWNZVZGPDQNGMD-VIFPVBQESA-N 306.384 -0.274 0 40 DBAB Cn1c(=O)c2c(nc(Br)n2CCO)n(C)c1=O 34531340 NGHGTYUHXINBBV-UHFFFAOYSA-N 303.116 -0.812 0 40 DBAB Cn1ncc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c1C(N)=O 36610914 WTDDCBZDVCZMNA-KKHAAJSZSA-N 304.306 -0.020 0 40 DBAB COCCNC(=O)CN1CCN(C(=O)Nc2ccccn2)CC1 69420588 MKXFEUJSVUZHCG-UHFFFAOYSA-N 321.381 -0.006 0 40 DBAB NC(=O)NC(=O)CCCN1Cc2ccccc2C[C@H]1C(N)=O 71830574 NPVPIRBOZWMJPX-LBPRGKRZSA-N 304.350 -0.126 0 40 DBAB COC(=O)/C=C(\Nc1cccc(OCCO)c1)C(=O)NCCO 256055615 NFZDOLHEMZNPCH-RAXLEYEMSA-N 324.333 -0.365 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCC[C@H](c2cnccn2)C1 257271090 MWUSQVOLCGEIAP-JTQLQIEISA-N 303.322 -0.266 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2cnccn2)C1 29793613 PGJBZCLSQVWQEH-NEPJUHHUSA-N 324.406 -0.004 0 40 DBAB Cn1cc(N2CCN(S(=O)(=O)[C@H]3CCOC3)CC2)cn1 72718246 GXIKBCDVPDVVNW-LBPRGKRZSA-N 300.384 -0.339 0 40 DBAB O=C1NC[C@@H](C(=O)NCc2ccccc2CN2CCOCC2)N1 89813935 UFSFJWNLMAEHOU-AWEZNQCLSA-N 318.377 -0.184 0 40 DBAB Cc1cc2c(=O)n(C)c(=O)n(CC(=O)N3CCOCC3)c2s1 32101675 URDUOWNMVYCVON-UHFFFAOYSA-N 323.374 -0.071 0 40 DBAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC(C(N)=O)C(N)=O 42039233 CDHBGYQFTRBDPR-SSDOTTSWSA-N 313.741 -0.129 0 40 DBAB COC(=O)CNC(=O)[C@H]1CCC[C@H](C(=O)NCC(=O)OC)C1 58173633 NROUOVAUNUXHEB-UWVGGRQHSA-N 314.338 -0.629 0 40 DBAB CN1C[C@@H](C(=O)N2CCCN(Cc3cnn(C)c3)CC2)CC1=O 69895005 BLZCOHNUNGYTQY-AWEZNQCLSA-N 319.409 -0.067 0 40 DBAB NC(=O)CN1CCN(c2cc(N3CCC[C@@H]3CO)ncn2)CC1 72276034 OGLOOHRBRYHMTN-GFCCVEGCSA-N 320.397 -0.955 0 40 DBAB Cc1cc(CCC(=O)NCC(N)=O)nc([C@@H]2CCCNC2)n1 72366924 ZBVBFHBEFVPPRF-LLVKDONJSA-N 305.382 -0.214 0 40 DBAB OCCN1CCOC[C@]2(C[C@@H](CNc3ncccn3)CO2)C1 96240681 WXAKWHPKQKKQDG-ZFWWWQNUSA-N 308.382 -0.012 0 40 DBAB CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(S(C)(=O)=O)C2 96262128 LPKKHLNXRNEDRF-CYBMUJFWSA-N 317.411 -0.651 0 40 DBAB Cn1cc(-c2noc(CNC(=O)C3=NNC(=O)CC3)n2)cn1 390832373 ZBQBBWZMIZWFAZ-UHFFFAOYSA-N 303.282 -0.648 0 40 DBAB CSCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2 575405819 UMIKEATZWHVOHD-SNVBAGLBSA-N 301.412 -0.651 0 40 DBAB CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CC(O)C1 585108425 HEHGJLGQCOOMJK-FIYWTHMPSA-N 323.393 -0.563 0 40 DBAB CS(=O)(=O)CCC(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 2055759274 FRUIGJLCDROZCX-RYUDHWBXSA-N 324.406 -0.194 0 40 DBAB O=S1(=O)C[C@H]2[C@H](C1)S(=O)(=O)N=C(O)N2c1ccccc1 4226987 PAKGPDMGILGSKD-UWVGGRQHSA-N 316.360 -0.084 0 40 DBAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(S(C)(=O)=O)CC1 40520953 OZJUIDQDZIMPFJ-MNOVXSKESA-N 317.411 -0.748 0 40 DBAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccnc(-n2cncn2)c1 53798501 FWNXYRCJUULJRB-SNVBAGLBSA-N 321.362 -0.173 0 40 DBAB CC(=O)N[C@@H](CSC(=O)C(C)(C)CO[N+](=O)[O-])C(N)=O 68605752 SSJXOYGUMNWMDJ-ZETCQYMHSA-N 307.328 -0.529 0 40 DBAB Cn1cnc2c1c(=O)n(CCCN1CCOCC1)c(=O)n2C 71927964 GPZWQAUUAXCFBM-UHFFFAOYSA-N 307.354 -0.844 0 40 DBAB COC(=O)[C@H](C)N1CCC(N2CCS(=O)(=O)CC2)CC1 95466752 DRDKHRYBZHQAJM-NSHDSACASA-N 304.412 -0.257 0 40 DBAB COC(=O)[C@H](O)CNS(=O)(=O)c1cccc(N(C)C)c1 97104188 SOTIQEBHAJEDES-LLVKDONJSA-N 302.352 -0.435 0 40 DBAB O=CNCCCCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 217402051 XDBIMFKLTPQEDW-QWRGUYRKSA-N 319.452 -0.352 0 40 DBAB CN(C)C(=O)COc1ccc(S(=O)(=O)NCCO)cc1 226687078 PKBWTLDHHHWTTD-UHFFFAOYSA-N 302.352 -0.576 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)C2(N)CCCC2)C1 257301388 RYHBMSUTPOREOC-LBPRGKRZSA-N 310.398 -0.689 0 40 DBAB Cc1nccn1CC(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257327202 XAKYXWSWNYLFCB-OAHLLOKOSA-N 308.382 -0.513 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCC[C@@H](Cc2ccn[nH]2)C1 257344820 ZYUCJPJZCWXXKW-JTQLQIEISA-N 305.338 -0.257 0 40 DBAB Cn1nc(C(=O)N2CCN(c3cnccn3)CC2)ccc1=O 25343418 FKOGSQWDMCTCNL-UHFFFAOYSA-N 300.322 -0.467 0 40 DBAB CC(C)N(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1 37993650 KQDKCTXKLYWCQA-UHFFFAOYSA-N 306.384 -0.020 0 40 DBAB O=C1C[C@H](C(=O)Nc2ccccc2)N2NC(C(=O)O)=NC2=N1 38222937 SHGNOXOESBNDAX-MRVPVSSYSA-N 301.262 -0.417 0 40 DBAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccc(=O)[nH]c1 48325757 JANGXCUPIPRBOY-KGLIPLIRSA-N 321.377 -0.158 0 40 DBAB CNC(=O)CN1CCN(C[C@@H](O)COc2ccccc2)CC1 57945978 YNJQWEGBZHSHBA-CQSZACIVSA-N 307.394 -0.210 0 40 DBAB C[C@@H]1CN(C[C@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)C[C@@H](C)O1 71825042 ZIOFQWYCSOJMTI-NDBYEHHHSA-N 311.382 -0.117 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCC(=O)N1CCCC[C@H]1C(N)=O)CC2 72268043 XUWKELZJQAEGIQ-RYUDHWBXSA-N 320.397 -0.643 0 40 DBAB COc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)C1 225805778 XPCSTYPKCWPCHR-ZJUUUORDSA-N 306.322 -0.257 0 40 DBAB CCCNC(=O)N[C@H]1CO[C@@H](CN2CCC[C@@H]2COC)[C@@H]1O 514289077 SKZCUMBAIOLMMC-ZOBORPQBSA-N 315.414 -0.065 0 40 DBAB biogenic,in-vitro CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Sc1ccccc1 2697717 FRBANKZKTRTKBB-PDWCTOEPSA-N 313.375 -0.278 0 40 DBAB Cn1c(COc2cccc(-n3cnnn3)c2)cc(=O)n(C)c1=O 44892842 FISIERKIOJHJIP-UHFFFAOYSA-N 314.305 -0.361 0 40 DBAB C[C@@H](CN1CCOCC1)NC(=O)NC[C@@H]1CCS(=O)(=O)C1 48754834 NFZMRCKHBDMRIL-RYUDHWBXSA-N 319.427 -0.559 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]1Cn1cccn1 72372060 DDCHNVUNQHEPBE-GFCCVEGCSA-N 300.384 -0.076 0 40 DBAB CCN1C(=O)COc2ccc(S(=O)(=O)NCCO)cc21 74539525 RDCNLXBHWPLCHH-UHFFFAOYSA-N 300.336 -0.298 0 40 DBAB O=C1NC(=O)[C@H](CC(=O)N2CCN(c3ccccn3)CC2)N1 42813497 VKJWUUWJNQGNNS-JTQLQIEISA-N 303.322 -0.672 0 40 DBAB O=C1CCN(CC(=O)N2CCN(Cc3ccco3)CC2)CCN1 71841163 APGOFEDNKJEEOF-UHFFFAOYSA-N 320.393 -0.254 0 40 DBAB O=C1NC[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O 79111884 UWSQCXJCJWKEGE-JTQLQIEISA-N 309.347 -0.982 0 40 DBAB CO[C@H]1O[C@H](CN)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 95869860 VYDBDCQBZQQWCJ-LBELIVKGSA-N 319.310 -0.889 0 40 DBAB CN1CCN(CCO)C(=O)C12CCN(Cc1cnn(C)c1)CC2 96050078 BAPHQCYSTRGNHY-UHFFFAOYSA-N 321.425 -0.479 0 40 DBAB COC(=O)C1=NN[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]12 100166219 FBRLBIDHJMXJSN-WDEREUQCSA-N 315.285 -0.121 0 40 DBAB O=CNCCCCCCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21 217401879 LCZSVMHECCXPLZ-MNOVXSKESA-N 303.384 -0.516 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccnc2N)C[C@H]1C(=O)N(C)C 257235738 GZEGRKSSMZRALF-LBPRGKRZSA-N 319.365 -0.575 0 40 DBAB O=C1CN(c2ccnc(C(=O)NC[C@H](CO)C3CC3)c2)CCN1 568814740 MDJKWBZIUJXUJH-GFCCVEGCSA-N 318.377 -0.234 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3C[C@H](CC(=O)N4CCC4)O[C@@H]3C2)n1 585108917 DEFRXCOYLGGVLJ-QJPTWQEYSA-N 319.365 -0.333 0 40 DBAB OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2cccs2)nn1 1549161862 OJFLZQUUYLSHTQ-YNEHKIRRSA-N 310.379 -0.250 0 40 DBAB COc1cc(C(=O)N2C[C@H]3ON=C(C(=O)NC4CC4)[C@H]3C2)on1 1565544242 GTGADSZUVBTIQR-WCBMZHEXSA-N 320.305 -0.211 0 40 DBAB COC(=O)[C@@H]1C[C@H](N2CCCC2)CCN1S(=O)(=O)N(C)C 2055732411 INUFXZVNLOHDSZ-NEPJUHHUSA-N 319.427 -0.105 0 40 DBAB CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)O[C@H]1O 4994397 PWMJKSRDVJZIRU-LFUBBWAFSA-N 314.323 -0.909 0 40 DBAB in-vitro OC[C@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O 5178939 OJYGBLRPYBAHRT-QQHYIUTGSA-N 309.529 -0.463 0 40 DBAB biogenic,world O=C1O[C@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)Cc1c[nH]c2ccccc12 5669277 OMSJCIOTCFHSIT-VIRABCJISA-N 305.286 -0.553 0 40 DBAB in-man C[S@@](=O)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 12187905 YBAFPXOGFOEULU-IBGZPJMESA-N 318.376 -0.326 0 40 DBAB COc1cc2[nH]c(O)c(C(=O)NCCO)c(=O)c2cc1OC 16977136 FIPZVSKUXNGVOH-UHFFFAOYSA-N 308.290 -0.027 0 40 DBAB biogenic Cn1cc([C@H]2C[C@@H]2C(=O)NC2CCN(CC(N)=O)CC2)cn1 71841319 POLIJVCYKNTANK-OLZOCXBDSA-N 305.382 -0.411 0 40 DBAB Cn1cnnc1SCCNC(=O)[C@@H]1CSCCC(=O)N1 75171037 DCFUBKNHQSIOTM-QMMMGPOBSA-N 315.424 -0.355 0 40 DBAB CCCn1nc2c(cc1=O)CN(CCN1C(=O)CNC1=O)CC2 76064404 NLCGXPGADYVKQP-UHFFFAOYSA-N 319.365 -0.437 0 40 DBAB C[C@]1(NC(=O)CN2CCn3ccnc3C2)CCS(=O)(=O)C1 97201350 OUAXMFLUZNMTJT-ZDUSSCGKSA-N 312.395 -0.608 0 40 DBAB CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(C)c(C)nc1O 257212112 CBZXVYSJNSTQIA-NEPJUHHUSA-N 306.366 -0.190 0 40 DBAB CN(C)C(=O)N1CCC(CNC(=O)C(=O)Nc2ccon2)CC1 390829718 GBZFOVSYAJTXKQ-UHFFFAOYSA-N 323.353 0.123 0 40 DBAB CCC(CC)C(=O)N[C@H]1CO[C@@H](CN2CCN(C)CC2)[C@@H]1O 514289690 YGJXGBMJHOVQDA-SOUVJXGZSA-N 313.442 -0.086 0 40 DBAB biogenic,in-vitro CNC(=O)[C@@H]1COC2(CN(C(=O)COC)C2)CN1CC1CC1 575406755 SAWSHWBDCJXVQH-LBPRGKRZSA-N 311.382 -0.929 0 40 DBAB COCC(=O)N1Cc2ccnn2[C@H](CC(=O)N2CCOCC2)C1 585095171 HYMVIYRJTHDRMS-CYBMUJFWSA-N 322.365 -0.338 0 40 DBAB O=C(c1ccccc1)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 25539748 XXLIEYXHMQWQSU-KGLIPLIRSA-N 324.402 -0.398 0 40 DBAB C[C@H](C(=O)N[C@H]1CCCN(c2ncccn2)C1)S(C)(=O)=O 40553780 UEGGCGZLSQBNTB-MNOVXSKESA-N 312.395 -0.005 0 40 DBAB CCCn1nnnc1CN1CCC(C(=O)NC[C@H](C)O)CC1 44951032 ZZWUWFHNQWSHMC-NSHDSACASA-N 310.402 -0.208 0 40 DBAB Cc1noc2c1C1=NCCN1C(=O)N2CC(=O)N1CCOCC1 72342291 RRYMHAQTNQYFMJ-UHFFFAOYSA-N 319.321 -0.156 0 40 DBAB CC1CCN(c2ccc(C(=O)NC(C(N)=O)C(N)=O)cn2)CC1 84699981 HDKIALAVAMRKHI-UHFFFAOYSA-N 319.365 -0.613 0 40 DBAB O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)/N=c1\[nH]cn[nH]1 96223918 JFZCQPSBIBIOBC-JTQLQIEISA-N 314.305 -0.324 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)Nc2cnc3ccnn3c2)C1=O 225575470 SCOXBFOXIVYXRB-UHFFFAOYSA-N 324.322 -0.042 0 40 DBAB O=C(O)CNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O 2444490 YHRYQJYXGKJMBI-UHFFFAOYSA-N 305.290 -0.329 0 40 DBAB O=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 4162731 OPQPMVOMQCIOLA-XQHKEYJVSA-N 310.350 -0.521 0 40 DBAB CCNC(=O)Cn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C 11693986 KPKAZRSURSJHRY-UHFFFAOYSA-N 308.342 -0.998 0 40 DBAB COC(=O)c1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1 32774693 UYKUWMZPTNNZIA-LBPRGKRZSA-N 308.334 -0.355 0 40 DBAB Cc1nn(C)c(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1 42000558 WDPKFHCLZXFMLT-UHFFFAOYSA-N 300.384 -0.246 0 40 DBAB OC[C@H]1O[C@@H](Oc2c[nH]c3cc(F)ccc23)[C@H](O)[C@@H](O)[C@H]1O 44168668 RXOOACBEXDNIAY-MBJXGIAVSA-N 313.281 -0.514 0 40 DBAB C[C@H]1CN(C)CCN1C(=O)C1CCN(S(N)(=O)=O)CC1 89937876 LDRYPUGHBLTMTE-JTQLQIEISA-N 304.416 -0.936 0 40 DBAB CC(C)(C(=O)N1CC[C@](O)(CN2CCOCC2)C1)n1cncn1 257313666 UTONGXOEAMBQML-HNNXBMFYSA-N 323.397 -0.691 0 40 DBAB COc1ccc(CC(=O)N[C@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1 257327996 XDSSNWZKWFILCX-KGLIPLIRSA-N 319.361 -0.314 0 40 DBAB CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)CCO)C2 514289266 KNHBWNLIWBSZBU-ZIAGYGMSSA-N 311.426 -0.643 0 40 DBAB biogenic,in-vitro CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(O)c3)C2)CN1C 575403987 KHISMCDULKPELS-ZDUSSCGKSA-N 319.361 -0.337 0 40 DBAB Nc1nc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1Br 4743481 KISUPFXQEHWGAR-DSYKOEDSSA-N 306.116 -0.771 0 40 DBAB CC(C)Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 7425937 IIAWONJJTVWIOS-UHFFFAOYSA-N 311.367 -0.343 0 40 DBAB COc1ccc(NC(=O)C(=O)NCCN2CCNCC2)cc1 19372168 RZNJTNLPYNVHRD-UHFFFAOYSA-N 306.366 -0.345 0 40 DBAB CN(C(=O)c1cccc(-n2cnnn2)c1)[C@H]1CCS(=O)(=O)C1 31611615 DEQHTSIVDJPRJQ-LBPRGKRZSA-N 321.362 -0.079 0 40 DBAB CCNC(=O)CN1CCN(CC(=O)N(C)Cc2ccco2)CC1 40497725 WWMDBAJNILTKOQ-UHFFFAOYSA-N 322.409 -0.008 0 40 DBAB C[C@@H]1COCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 44912330 HBUVLWOAMHLXRO-SECBINFHSA-N 318.333 -0.507 0 40 DBAB CN(C)C(=O)CN1CCN(c2cncc(-n3cncn3)n2)CC1 48260729 GIXBSFJETDQSAN-UHFFFAOYSA-N 316.369 -0.733 0 40 DBAB Cc1noc(C2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)n1 56131691 JNUYEMZYNIBHSL-SECBINFHSA-N 307.310 -0.318 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(N)=O 71877718 BWOYXTSOGAEUSU-UHFFFAOYSA-N 314.367 -0.990 0 40 DBAB CS(=O)(=O)NCCCNc1ncnc2c1cnn2CCO 97200364 PEDJCUBQBKNNJF-UHFFFAOYSA-N 314.371 -0.830 0 40 DBAB O=CNCCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 217402132 XDBIMFKLTPQEDW-GHMZBOCLSA-N 319.452 -0.352 0 40 DBAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCN(C)C)s1 223160179 UJHMQIGRSFJBGX-UHFFFAOYSA-N 321.428 -0.028 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)Cn2cc(C)cn2)C1 257200224 ACMQKPQNIHUCTJ-CYBMUJFWSA-N 321.381 -0.756 0 40 DBAB Cc1noc(CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CCO2)n1 257225803 FHWPOXUAXQWAJF-NSHDSACASA-N 318.355 -0.955 0 40 DBAB CS(=O)(=O)N1CCN(Cc2ccsc2)C[C@@H](C(N)=O)C1 257314869 UYWLPPGFWXOKTE-LLVKDONJSA-N 317.436 -0.073 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575420510 CJKWIQYSVGQCSI-RYUDHWBXSA-N 319.404 -0.260 0 40 DBAB O=C([C@@H]1CN(c2ccc3nccn3n2)CCO1)N1CCOCC1 1888859333 NLSBPHFNGVNVPE-LBPRGKRZSA-N 317.349 -0.207 0 40 DBAB NC(=O)CN1C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc21 12113152 ZIJZKMBWMRSFHO-JTQLQIEISA-N 309.347 -0.328 0 40 DBAB Cn1c(CN2CCOCC2)c(Br)c(=O)n(C)c1=O 36047713 KEAAOUVFSUTINT-UHFFFAOYSA-N 318.171 -0.321 0 40 DBAB C[C@@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1nncn1C 46962674 OMZCRJLFNWEGEU-SECBINFHSA-N 318.403 -0.543 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)Cn3cncn3)CC2)n1 69774240 FZQZSYDTZURWOQ-UHFFFAOYSA-N 317.353 -0.184 0 40 DBAB CN(CC(N)=O)C[C@H]1CN(S(=O)(=O)c2ccco2)CCO1 225712416 DPVJTTPPYXXJLV-JTQLQIEISA-N 317.367 -0.914 0 40 DBAB CN(C)C(=O)[C@H]1COC2(CN(C(=O)c3cnccn3)C2)CN1C 575404444 MJYOQFWOGGJNIK-GFCCVEGCSA-N 319.365 -0.910 0 40 DBAB NC(=O)NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 9337449 JKNHYODHMCVQRP-UHFFFAOYSA-N 304.262 -0.828 0 40 DBAB Cc1cnc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cn1 60369613 YDAPGAYEQUMCNY-STQMWFEESA-N 324.406 -0.224 0 40 DBAB CN(C)C(=O)N1CC[C@]2(C1)CN(c1cnn(C)c1)C(=O)CN2C 96050405 XGQYQQMXYIACFW-HNNXBMFYSA-N 320.397 -0.175 0 40 DBAB C[C@@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 68839192 VXPUZNYGMVUHDP-SNVBAGLBSA-N 315.395 -0.105 0 40 DBAB C[C@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)S(C)(=O)=O 71864387 XVIIYFYIUOFAJP-NEPJUHHUSA-N 320.455 -0.029 0 40 DBAB CN(C)CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 216263336 XKYLNAZOCUHEGW-GFCCVEGCSA-N 320.459 -0.427 0 40 DBAB COCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O 222654554 OLMNZXWWECGJOS-UHFFFAOYSA-N 311.338 -0.133 0 40 DBAB CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21 247541112 SHLAIXGCTQDOIO-FBIMIBRVSA-N 316.358 -0.384 0 40 DBAB COCC(=O)N[C@@H]1CN(Cc2cccc(C(=O)O)c2)C[C@H]1O 257251802 JSHSKPSLGZYTEV-CHWSQXEVSA-N 308.334 -0.308 0 40 DBAB Cc1cnc([C@@H]2COCCN2C(=O)CNS(C)(=O)=O)[nH]1 585181461 PWOAMJOUDGMAIN-VIFPVBQESA-N 302.356 -0.833 0 40 DBAB COCCNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 4848535 JIRNVHRIMGTBQY-UHFFFAOYSA-N 313.339 -0.404 0 40 DBAB CCn1nnnc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 8395757 GAJZCSJZJPTSGI-QMMMGPOBSA-N 319.412 -0.569 0 40 DBAB Cn1c(=O)n(C)c(=O)n(Cc2nnc(-c3ccccc3)o2)c1=O 12427766 HHXLKACKNSMHSN-UHFFFAOYSA-N 315.289 -0.656 0 40 DBAB CN(C)c1cc(CNC(=O)Cn2ccc(=O)n(C)c2=O)ccn1 25859668 VWQRLJDJJOPLPS-UHFFFAOYSA-N 317.349 -0.676 0 40 DBAB NC(=O)NC(=O)CN1CCN(C(=O)Cc2ccccc2F)CC1 58378336 XMRYCOBWNHEONN-UHFFFAOYSA-N 322.340 -0.293 0 40 DBAB O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)NC1CCCCC1 69630928 LRYAJUSDWJLFTD-LLVKDONJSA-N 317.411 -0.078 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)c2cc(C)nn2C)CC1 71881879 XHCPAOGTMKMCIY-CYBMUJFWSA-N 310.398 -0.116 0 40 DBAB COC(=O)[C@H](Cn1ccc(O)nc1=O)NC(=O)c1ccco1 1772595145 IZSYSGHVJWWNBD-QMMMGPOBSA-N 307.262 -0.487 0 40 DBAB NCCNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 6764340 SEZYIFFELORNKK-UHFFFAOYSA-N 310.379 -0.261 0 40 DBAB O=C(NCCn1nnn(-c2ccccc2)c1=O)c1cnccn1 12145977 NNKWYWKFWNMRJE-UHFFFAOYSA-N 311.305 -0.351 0 40 DBAB C[C@@H]1C(=O)NCCN1C(=O)CN1C(=O)c2ccccc2C1=O 13595040 GJHNEZRBKUVOCD-SECBINFHSA-N 301.302 -0.371 0 40 DBAB S=C1NCN(CCCCCCN2CNC(=S)NC2)CN1 19313345 PUPVGKDEQHTVRO-UHFFFAOYSA-N 316.500 -0.064 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)CCn2cccn2)CC1 40512902 QWMKZEJPKKGOOE-UHFFFAOYSA-N 300.384 -0.187 0 40 DBAB CN(CC(=O)N1CCC(N2CCNC2=O)CC1)c1cnccn1 55786571 BVQFIZMVAJORGA-UHFFFAOYSA-N 318.381 -0.071 0 40 DBAB CN(C1CCN(C(=O)c2ccc(=O)[nH]c2)CC1)S(C)(=O)=O 58228237 LPCFGPGZDVQOPK-UHFFFAOYSA-N 313.379 -0.129 0 40 DBAB Cn1nc(C(=O)N2CCC(CN3CCOCC3)CC2)ccc1=O 71853549 UIQKLRZZDUJWBK-UHFFFAOYSA-N 320.393 -0.035 0 40 DBAB C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCc2nn(C)c(=O)cc2C1 72302405 VQGZTSKTBITXJT-AAEUAGOBSA-N 320.393 -0.178 0 40 DBAB O=C(c1ccnnc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 96054440 OLYQCVWXLLJOBX-OLZOCXBDSA-N 312.333 -0.004 0 40 DBAB COCCNC(=O)C[C@@H]1OC[C@H]2CN(S(C)(=O)=O)CC[C@@H]12 96207500 XFOSSWVIAVRWLS-UTUOFQBUSA-N 320.411 -0.564 0 40 DBAB CCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O 222652898 QXEJGNCPAXIDLG-UHFFFAOYSA-N 311.338 -0.133 0 40 DBAB COCC(=O)NC[C@H]1CN(Cc2cnn(C)c2)Cc2cncn21 306129267 HZBOEAXFTHNBKY-AWEZNQCLSA-N 318.381 -0.064 0 40 DBAB CCn1cc(S(=O)(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1 585290324 BPDTVUCIRNTWER-UTUOFQBUSA-N 319.383 -0.702 0 40 DBAB CC(=O)N1CCC(N2CC3(CN(C)C[C@@H]4COCCN43)C2)CC1 604381826 QJAYUVNCHPRGFW-MRXNPFEDSA-N 322.453 -0.302 0 40 DBAB biogenic,in-vitro CN(CC(=O)NCc1ccccc1)C[C@@H]1COC[C@@H](O)[C@H]1O 643585928 DFJAAEMRXIAZDD-FMKPAKJESA-N 308.378 -0.397 0 40 DBAB CS(=O)(=O)CCC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 2055759275 FRUIGJLCDROZCX-VXGBXAGGSA-N 324.406 -0.194 0 40 DBAB CSCC[C@@H]1NC(=O)N(CC(=O)N2CCO[C@H](C)C2)C1=O 25808852 HPJYCGBSEJOSCH-ZJUUUORDSA-N 315.395 -0.093 0 40 DBAB CS(=O)(=O)NC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 40544024 AWEUGBKOMDDUNS-JTQLQIEISA-N 310.335 -0.818 0 40 DBAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3nccs3)CC2)N1 42037829 CJWSEIRIEHEIFN-SECBINFHSA-N 323.378 -0.220 0 40 DBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)CC(=O)O 48365627 RFTIEPCCHWFJFI-UHFFFAOYSA-N 316.335 -0.273 0 40 DBAB O=C(CN1C(=O)c2ccccc2CS1(=O)=O)N1CCNC1=O 58341307 IZPTZYRFGRMDRH-UHFFFAOYSA-N 323.330 -0.476 0 40 DBAB O[C@H](CN1CCOCC1)CN1CCCC[C@H]1Cn1cncn1 69810176 SAIMFCWYVJJTAB-LSDHHAIUSA-N 309.414 -0.174 0 40 DBAB O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccno1 75162978 WHPBPHIGWSIBQQ-UHFFFAOYSA-N 300.278 -0.153 0 40 DBAB Cn1cc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)ccc1=O 95955377 OCKULNVLZQQYEA-NSHDSACASA-N 313.379 -0.461 0 40 DBAB COc1ccc(C2(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)CC2)cc1 585284223 GHZZBIKAQBLYGP-MCIONIFRSA-N 307.346 -0.036 0 40 DBAB CC(=O)N1C[C@@H]2COCCN2C2(CN(Cc3cnc[nH]3)C2)C1 604381008 BAVOZGLBLHUQAP-CQSZACIVSA-N 305.382 -0.473 0 40 DBAB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1OC(C)=O 4016695 AXUJTCUYAOPZNY-KXGXSXBTSA-N 310.262 -0.604 0 40 DBAB Cn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21 12443938 RSMOZGTWRNLXPD-UHFFFAOYSA-N 316.296 -0.020 0 40 DBAB CCc1nnc2n1C[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)CC2 97198239 SEOIPMJFKHFAKF-NXEZZACHSA-N 312.395 -0.294 0 40 DBAB CN(C)c1cncc(O[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C2)n1 225398041 FHIHGEKFYDPQOC-GHMZBOCLSA-N 319.365 -0.199 0 40 DBAB O=C([C@@H]1[C@H]2COC[C@H]21)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 1565551738 RGGNQHPDDAMTDE-DDNRWTCHSA-N 314.345 -0.210 0 40 DBAB CS(=O)(=O)Nc1ccccc1C(=O)N1CCN(C=O)CC1 13649619 RAILRSGCDUGMJD-UHFFFAOYSA-N 311.363 -0.028 0 40 DBAB CCCn1c(N)c(C(=O)CN2CCC(O)CC2)c(=O)[nH]c1=O 14135226 NKOMDNYECCEPRQ-UHFFFAOYSA-N 310.354 -0.832 0 40 DBAB COCCNC(=O)C(=O)NCC1CCN(C(=O)OC)CC1 43941790 ZGRSIFPNJUPDPM-UHFFFAOYSA-N 301.343 -0.656 0 40 DBAB CNC(=O)c1ccc(OC)c(S(=O)(=O)NCCOC)c1 44867003 FBXCEAXVYKFYOV-UHFFFAOYSA-N 302.352 -0.021 0 40 DBAB O=C(C[C@H]1NC(=O)NC1=O)NC1CCN(c2ncccn2)CC1 47118827 FEZFBFZZTZGYMI-SNVBAGLBSA-N 318.337 -0.840 0 40 DBAB NS(=O)(=O)CCCNC(=O)c1ccnc(-n2ccnc2)c1 58377105 BHQWJYYCHIAOPE-UHFFFAOYSA-N 309.351 -0.324 0 40 DBAB CN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)c1ccnn1C)CC2 95385578 MATIMMZQFSPBJC-SNVBAGLBSA-N 320.349 -0.042 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2cc(Cl)cn2)C1 257218321 DCRODWMJPIHVNZ-SNVBAGLBSA-N 313.789 -0.327 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(c2nc(OC)nc(OC)n2)C1 257261057 LFNRXXKKWRRULA-SECBINFHSA-N 310.358 -0.997 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnc(C)cn2)C[C@@H]1C(=O)N(C)C 257289117 PXASGCAMYZJNPI-CYBMUJFWSA-N 319.365 -0.454 0 40 DBAB Cc1cc(OC2CN(C(=O)Cn3ncccc3=O)C2)cc(=O)o1 585325731 QNLJOMZQXOBRPT-UHFFFAOYSA-N 317.301 -0.205 0 40 DBAB O=C(CS(=O)(=O)O)c1ccc(C(=O)CS(=O)(=O)O)cc1 1641100 IIHXYBJONXXHIK-UHFFFAOYSA-N 322.316 -0.172 0 40 DBAB CC(C)CNc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 2583378 JPFWZGMCLBMEAU-UTLUCORTSA-N 323.353 -0.172 0 40 DBAB CN1CCN(NC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1 9913823 BDCKSTGJFQHPPG-UHFFFAOYSA-N 320.349 -0.325 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2C(=O)O)C1 40386091 ZNJFAFGTTQGGOQ-UWVGGRQHSA-N 304.368 -0.266 0 40 DBAB Cc1nn(C)c2ncc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc12 42944685 QGCSIWYKOYIOHM-VIFPVBQESA-N 302.294 -0.187 0 40 DBAB O=C(CS(=O)(=O)C[C@@H]1CCCO1)N[C@H]1CCCCNC1=O 65400980 RCSYYQLGFKFEHA-QWRGUYRKSA-N 318.395 -0.635 0 40 DBAB CC(=O)NCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 67944203 FRVHSERWHLVSCE-UHFFFAOYSA-N 313.745 -0.387 0 40 DBAB Cn1ccc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cc1=O 95955323 MMXNXUVYJNKHEZ-LLVKDONJSA-N 313.379 -0.461 0 40 DBAB CS(=O)(=O)N1CCC(CNC(=O)N2CCNC2=O)CC1 96120341 HPXZUYBIWKXDPX-UHFFFAOYSA-N 304.372 -0.607 0 40 DBAB CC1=C[C@H]2[C@@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@@H]3[C@]1(C)[C@H]1C(=O)NC(=O)[C@@H]12 104065738 XDDWCCDVUYVUIR-JIDIAQIOSA-N 300.314 -0.394 0 40 DBAB O=C1CO[C@@H]2CCN(C(=O)CCn3ccccc3=O)C[C@@H]2N1 257266819 MERBMJXOQGADIV-NWDGAFQWSA-N 305.334 -0.646 0 40 DBAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1 257325708 WUCFUHWAOZHLPK-STQMWFEESA-N 306.366 -0.305 0 40 DBAB Cn1nnc2cc(C(=O)NCC3(S(C)(=O)=O)CC3)cnc21 526023241 RTULJLGMTAALGY-UHFFFAOYSA-N 309.351 -0.330 0 40 DBAB CC(C)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C1CC1 40497595 ILXOQZVFLHARAG-UHFFFAOYSA-N 308.382 -0.031 0 40 DBAB CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)nn(C)c1C 57478198 ICOGVISWNXTCBG-UHFFFAOYSA-N 317.367 -0.074 0 40 DBAB CCOC(=O)Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 4370641 VDRVIDUNQDWJOI-UHFFFAOYSA-N 319.321 -0.442 0 40 DBAB CS(=O)(=O)NCCNC(=O)COCCOc1ccccc1 45880988 RWGPDIJIEZTGQL-UHFFFAOYSA-N 316.379 -0.253 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)nc2)CC1 60820793 NRMXOBHLPFYTLT-UHFFFAOYSA-N 313.335 -0.503 0 40 DBAB COc1ccnc(N2CCN(C(=O)Cn3cncn3)CC2)n1 71819933 AOPYKMRYHGNEGV-UHFFFAOYSA-N 303.326 -0.575 0 40 DBAB COCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2c2cc(OC)ncn2)O1 96186567 FYFFEJAHBUZSBB-SRVKXCTJSA-N 322.365 -0.016 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(C(N)=O)cc1 223284611 XWOQGPTYPOZSDK-UHFFFAOYSA-N 324.318 -0.729 0 40 DBAB Cn1c(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)nc2ccccc21 257261509 LHQOCLTVBOVEAD-DGCLKSJQSA-N 324.406 -0.332 0 40 DBAB CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)O[C@@H]1O 4994398 PWMJKSRDVJZIRU-KDTOHFAKSA-N 314.323 -0.909 0 40 DBAB in-vitro CCn1nnnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 8395756 GAJZCSJZJPTSGI-MRVPVSSYSA-N 319.412 -0.569 0 40 DBAB C[C@H](C(=O)N1CCOCC1)N1CCC(NS(C)(=O)=O)CC1 14199777 LDBMXEBMPCUSSV-LLVKDONJSA-N 319.427 -0.753 0 40 DBAB COCCNC(=O)CN1C(=O)c2ccccc2CS1(=O)=O 58289379 BLDORIHRLTWPCG-UHFFFAOYSA-N 312.347 -0.265 0 40 DBAB O=c1[nH]nc2c(N3CCC[C@H](NC4CCNCC4)C3)nccn12 67350059 IFTJITMKQRMANB-LBPRGKRZSA-N 317.397 -0.272 0 40 DBAB O=C(Cn1cnnn1)N[C@H](Cc1ccccc1)C(=O)NC1CC1 69352013 KSWZFYXWTKTHNK-CYBMUJFWSA-N 314.349 -0.321 0 40 DBAB CC(C)CN(C(=O)c1ccc(=O)n(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O 585286117 JIORJFXNEHXRKO-NFAWXSAZSA-N 324.377 -0.396 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NC[C@@]2(O)C=CCCC2)C1=O 606440678 LYBLMZBSPVLNOC-GFCCVEGCSA-N 317.367 -0.136 0 40 DBAB O=C(Cn1cnnn1)N1C[C@@H]2OCCN(CC3CCCC3)[C@H]2C1 2056223563 SGEAQWUGTNJQOD-KBPBESRZSA-N 320.397 -0.225 0 40 DBAB CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 4025052 AVNJCDRLZOVEDM-GEEFMHANSA-N 323.353 -0.716 0 40 DBAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(N)=O)C1=O 5077236 CKWBEOCSFMUVKE-CQSZACIVSA-N 305.290 -0.290 0 40 DBAB CN1N=C(C(=O)N2CCN(c3cnccn3)CC2)CCC1=O 25343250 FWIYZUHEBFYDEA-UHFFFAOYSA-N 302.338 -0.267 0 40 DBAB O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)C2CC2)CC1 44227331 AWBJWAQVLQPEDZ-UHFFFAOYSA-N 311.363 -0.375 0 40 DBAB CCOCCN1CCN(CCN2C(=O)CNC2=O)C[C@@H]1CC 69844765 BCZWHPBZWMPFLC-ZDUSSCGKSA-N 312.414 -0.029 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCCN1C(=O)NC(C)(C)C1=O)CC2 72268013 UGADAXZXTSSIAF-JTQLQIEISA-N 306.370 -0.179 0 40 DBAB COC(=O)[C@@H](CC(C)C)OC(=O)CN1CCS(=O)(=O)CC1 95943907 QITLRKASJGRIBW-LLVKDONJSA-N 321.395 -0.152 0 40 DBAB CNC(=O)CO[C@H]1CO[C@@]2(CCN(Cc3nccn3C)C2)C1 96072300 UDKOBNUSUWZEEC-DOMZBBRYSA-N 308.382 -0.084 0 40 DBAB CCS(=O)(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCO2)C1 585096157 WKLHVBOOHSHPDG-LLVKDONJSA-N 314.367 -0.247 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COCCN2C2(CN(C3CCC3)C2)C1 604381886 TTWMIUVAYMYBSE-CYBMUJFWSA-N 315.439 -0.431 0 40 DBAB biogenic,in-vitro COC(=O)c1ccccc1NC(=O)[C@H](CC(=O)O)NCCO 2146040 SYULAUWHAIOKBX-NSHDSACASA-N 310.306 -0.163 0 40 DBAB biogenic CS(=O)(=O)N1CCN(c2cncc(-n3cccn3)n2)CC1 44975000 FXGBABLPISTKHY-UHFFFAOYSA-N 308.367 -0.256 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)Cn2nc(O)c3ccccc3c2=O)C1 53891035 WIGAEXSJWUPBQO-VIFPVBQESA-N 316.317 -0.564 0 40 DBAB O=S(=O)(c1ccccc1CNC1=NCCN1)N1CCOCC1 58404758 WDBQCIONDQTTLD-UHFFFAOYSA-N 324.406 -0.244 0 40 DBAB C[C@]1([C@@H]2CCCN(CC(=O)NCC3CC3)C2)NC(=O)NC1=O 72300695 ZPHQCIFLWICLAR-IAQYHMDHSA-N 308.382 -0.177 0 40 DBAB CSCC[C@](C)(O)CNC(=O)C(=O)NC[C@@H]1CCCO1 75157654 RUQAHQSMFXJZNH-GWCFXTLKSA-N 304.412 -0.098 0 40 DBAB COC[C@@H](O)CN1CC[C@H](N(Cc2noc(C)n2)C(C)=O)C1 95402668 STAQEOIFCMNEML-STQMWFEESA-N 312.370 -0.192 0 40 DBAB CS(=O)(=O)N1CC[C@H]2C[C@H](C(=O)NCC3CC3)O[C@@H]2C1 96066072 PXRDXFLHXZXVRV-QJPTWQEYSA-N 302.396 -0.048 0 40 DBAB CNC(=O)CN1CCOCC12CCN(Cc1cnc[nH]1)CC2 96074661 KHOYAIFHCBKCOE-UHFFFAOYSA-N 307.398 -0.178 0 40 DBAB CN(C)C(=O)CO[C@@H]1CO[C@@]2(CCCN(S(C)(=O)=O)C2)C1 96208532 JSEFUHOFOCCZIN-AAEUAGOBSA-N 320.411 -0.326 0 40 DBAB CN1CCN(C(=O)Cn2nnc3ccccc32)C[C@H](C(N)=O)C1 257236037 HAOHHVSXSYTKPU-LLVKDONJSA-N 316.365 -0.693 0 40 DBAB NC(=O)C1(NC(=O)Cn2nc3ccccn3c2=O)CCCCC1 77641868 ZSXRWOHXJMJTQE-UHFFFAOYSA-N 317.349 -0.200 0 40 DBAB COc1ccc(NC(=O)C(=O)[C@@H]2NC(=S)NC2=O)c(OC)c1 102941419 ZWXGVEPRAAYEPQ-VIFPVBQESA-N 323.330 -0.416 0 40 DBAB CN1CCN(C[C@@]2(O)CCN(C(=O)c3cccc(O)n3)C2)CC1 257237193 HFNOFNMXOFGGRY-INIZCTEOSA-N 320.393 -0.388 0 40 DBAB Cc1c[nH]c([C@@H]2CN(C(=O)Cn3cccnc3=O)CCO2)n1 257322197 WEZQKMNROWTRHR-NSHDSACASA-N 303.322 -0.125 0 40 DBAB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@H]1CCS(=O)(=O)C1 575420530 CLYLKSDWSHBFBO-YFKPBYRVSA-N 312.311 -0.633 0 40 DBAB CNC(=O)C[C@]1(OC)COCCN(C(=O)c2cncc(C)n2)C1 585279469 MNYZDUILDYYMIM-OAHLLOKOSA-N 322.365 -0.221 0 40 DBAB Cc1cc(C)n(C)c(=O)c1C(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O 585285138 ADKNHZRXKXHOKP-WZRBSPASSA-N 310.350 -0.805 0 40 DBAB CN(C)CCN1C[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565546427 AXJIZOGHRDQROM-QSLWVIQJSA-N 307.394 -0.643 0 40 DBAB O=C(Nc1nnn[nH]1)c1ccccc1C(=O)Nc1nnn[nH]1 2750362 TWJZAHURZOYUJK-UHFFFAOYSA-N 300.242 -0.783 0 40 DBAB CNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1 8849011 AGRXGEVORKWLTI-UHFFFAOYSA-N 319.296 -0.558 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)NCCn2ccnc2)C1 65433916 QCIFEEVSYQILBJ-LLVKDONJSA-N 315.399 -0.394 0 40 DBAB C[C@@H]1CN(C(=O)CN2CCN(Cc3nccn3C)CC2)CCO1 69454183 APSLNLBGVNVJCM-CQSZACIVSA-N 321.425 -0.215 0 40 DBAB COc1nn(C)cc1C(=O)N1CCN(C[C@H](O)C2CC2)CC1 85436689 SSVRHOYCVMCIEF-ZDUSSCGKSA-N 308.382 -0.043 0 40 DBAB CN(C)C(=O)N1CCCn2cnc(CNS(C)(=O)=O)c2C1 96084677 LPTWHWAYVOUUDV-UHFFFAOYSA-N 315.399 -0.180 0 40 DBAB O=C(O)C1(O)CN(S(=O)(=O)CCc2cccc(F)c2)C1 926563892 MDVUZDQOTWENDL-UHFFFAOYSA-N 303.311 -0.171 0 40 DBAB COC(=O)Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 1549184528 YEKSIXXVRSTZLX-PASQLDBJSA-N 312.318 -0.392 0 40 DBAB CCN1C[C@@]2(COCCN(C(=O)[C@H]3[C@H]4COC[C@H]43)C2)OCC1=O 1565548017 WEHAHWDSGKTKIC-FAXLKDOZSA-N 324.377 -0.645 0 40 DBAB CN1CCN([C@@H]2COC[C@@H]3CN(C(=O)c4cc[nH]n4)C[C@@H]32)CC1 1565550351 ZYPYCWPRVVICNT-KCQAQPDRSA-N 319.409 -0.256 0 40 DBAB CCC(CO)(CO)NC(=O)C(=O)Nc1ccc2nsnc2c1 13724226 JBBUCEJOSHXLAB-UHFFFAOYSA-N 324.362 -0.121 0 40 DBAB N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12 21986014 MLOZJRLUNNFSGD-MUWHJKNJSA-N 313.364 -0.522 0 40 DBAB COCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 22511000 TVOPGYPUSMRIJQ-LLVKDONJSA-N 307.416 -0.343 0 40 DBAB COCCOC(=O)[C@H](NS(=O)(=O)c1cccs1)[C@H](C)O 71921352 ACIDHNQUOUCICT-WCBMZHEXSA-N 323.392 -0.035 0 40 DBAB Cc1cc([C@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)ccn1 257225243 FFKHAYOUCNDNOL-GFCCVEGCSA-N 313.379 -0.161 0 40 DBAB Cc1cc(C)n(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)n1 257236160 HBALGIRWPROKTA-ZIAGYGMSSA-N 308.382 -0.596 0 40 DBAB NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 408713229 ORVVJYDQCMPCIG-UHFFFAOYSA-N 311.363 -0.427 0 40 DBAB CO[C@H]1[C@H](CNC(=O)Cn2nc(C)nc2C)COC[C@H]1OC 643585479 OQSMYTVBFDRSTK-BZPMIXESSA-N 312.370 -0.312 0 40 DBAB CCOC(=O)[C@@H](CC(=O)OC)c1c(C)n(C)c(=O)n(C)c1=O 3844363 CKJZOIVSBSBJQI-VIFPVBQESA-N 312.322 -0.398 0 40 DBAB biogenic CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1OC(C)=O 4024765 XCLQOCSQUSRPDH-CKYFFXLPSA-N 312.278 -0.681 0 40 DBAB in-vitro COC(=O)Cn1ncc(N2CCN(C)CC2)c(Cl)c1=O 28629635 VLQNYGZRINFJHV-UHFFFAOYSA-N 300.746 -0.179 0 40 DBAB O=C(CCNC(=O)c1ccco1)N[C@H]1CCS(=O)(=O)C1 40467926 ACQCROMPDLXKSN-VIFPVBQESA-N 300.336 -0.297 0 40 DBAB CNC(=O)c1cccc(CNS(=O)(=O)N2CCOCC2)c1 65444108 LUWGLQHGMCAHIE-UHFFFAOYSA-N 313.379 -0.287 0 40 DBAB CC1(C)NC(=O)N(CCN2CCO[C@H](Cn3cccn3)C2)C1=O 69436804 KLVKDGWSQUDGEF-LBPRGKRZSA-N 321.381 -0.086 0 40 DBAB CCN=c1cc(C)nc(N2CCN([C@@H]3COC[C@@H]3O)CC2)[nH]1 2087122765 VOUPOSLOJQIBEN-OLZOCXBDSA-N 307.398 -0.480 0 40 DBAB Cn1c(N)c(N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O 3337968 USVHCLROFSBOHG-UHFFFAOYSA-N 301.350 -0.018 0 40 DBAB COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C1CC1)CC2 16850448 ZSOUSRTZSZKWEO-UHFFFAOYSA-N 305.334 -0.161 0 40 DBAB CC(C)(C)NC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 20768791 KNUHEBIRMPOJPF-UHFFFAOYSA-N 313.379 -0.135 0 40 DBAB CNC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2CO)cn1C 48864778 VNUUORPEMDNAQU-SECBINFHSA-N 301.368 -0.470 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cnn(C)c2)C1 257212957 CFPGHIGAPSBIOK-LBPRGKRZSA-N 307.354 -0.913 0 40 DBAB COc1ncccc1C(=O)N[C@H]1CN(C(C)=O)C[C@H]1C(N)=O 257284421 PCQQZPIABABNNQ-MNOVXSKESA-N 306.322 -0.848 0 40 DBAB CCCN(CC(=O)Nc1cnn(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O 585288397 ZLARCRZBFXGJBV-BZPMIXESSA-N 312.370 -0.809 0 40 DBAB Cn1cc(C(=O)N2CCC23CN(C(=O)[C@H]2CCOC2)C3)cn1 1565556629 YEVOVDJYNKAZQX-NSHDSACASA-N 304.350 -0.117 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@@H](O)c1ccccc1 2427108 LQCBLYNQRZMOJU-SECBINFHSA-N 316.321 -0.558 0 40 DBAB N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 2560983 PQBHGSGQZSOLIR-NEPJUHHUSA-N 321.381 -0.611 0 40 DBAB endogenous,in-man Cn1cc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cn1 2804201 HLIRZXVJQMBZPY-UHFFFAOYSA-N 300.384 -0.292 0 40 DBAB O=C(Cn1cnc2ccccc2c1=O)NCC(=O)NC1CC1 6989849 SPYNMEHXEJXJOK-UHFFFAOYSA-N 300.318 -0.209 0 40 DBAB CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccn1 20465928 CTEHWCINJVSWPQ-FXUDXRNXSA-N 309.410 -0.393 0 40 DBAB biogenic,in-vitro CNC(=O)c1nn(C)cc1NC(=O)c1c(C(=O)O)cnn1C 20602673 HOVHWYNVOPQDSY-UHFFFAOYSA-N 306.282 -0.536 0 40 DBAB O=C(CN1CCN(C[C@H](O)c2ccco2)CC1)N1CCOCC1 27197850 CQLQNXGJODBOSJ-AWEZNQCLSA-N 323.393 -0.211 0 40 DBAB CC(=O)Nc1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1 29696730 NXMIVEMWFAIMOD-CYBMUJFWSA-N 307.350 -0.184 0 40 DBAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccc(=O)[nH]c1 48325760 JANGXCUPIPRBOY-UONOGXRCSA-N 321.377 -0.158 0 40 DBAB COc1ccc(Cl)cc1CNC(=O)NC(C(N)=O)C(N)=O 48449547 OYFIAPCWLDXTQI-UHFFFAOYSA-N 314.729 -0.513 0 40 DBAB Cn1cc(CN2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)cn1 257212586 CEBUKLAJDCXDAA-ZIAGYGMSSA-N 301.350 -0.210 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)CCn2nccc2C)CCN1C(C)=O 257270027 MSMVGLKOTGVVMR-CYBMUJFWSA-N 321.381 -0.613 0 40 DBAB CN1CCC(N2C[C@@H]3OCCS(=O)(=O)N(C)[C@@H]3C2)CC1 1534639773 CAAFACNBDGXBPG-OLZOCXBDSA-N 303.428 -0.575 0 40 DBAB Cc1nnc2ccc(N3CCO[C@@H](C(=O)NC4CC4)C3)nn12 1889091449 JANHEJPTPJHCIV-LLVKDONJSA-N 302.338 -0.083 0 40 DBAB CNCC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1 4222702 HCZHVYBIHYRBBZ-LBPRGKRZSA-N 302.334 -0.489 0 40 DBAB biogenic,in-vitro C1COCCOCCNCCOCCOCCOCCN1 4521771 ALSQUFVBKLVFCC-UHFFFAOYSA-N 306.403 -0.738 0 40 DBAB C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NC(N)=O 12764880 MOIOFZZDJBSOGF-MRVPVSSYSA-N 318.289 -0.477 0 40 DBAB O=C(O)c1cccc(S(=O)(=O)NCCN2CCOCC2)c1 13341656 FQZLORBETUOFRK-UHFFFAOYSA-N 314.363 -0.005 0 40 DBAB COCC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1 22471192 HSRFLWFOFJGMDS-UHFFFAOYSA-N 318.333 -0.194 0 40 DBAB biogenic CN1CCC[C@](O)(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)C1 41124048 NBDGYCMXRXNFEK-GOEBONIOSA-N 311.426 -0.234 0 40 DBAB CS(=O)(=O)NCCCNC(=O)[C@@H]1COc2ccccc2O1 44706288 KXWRIPNGOJHCIH-LBPRGKRZSA-N 314.363 -0.118 0 40 DBAB C[C@H](NC(=O)NC(C(N)=O)C(N)=O)[C@@H]1C[C@@H]1c1ccccc1 71823344 CJDZZPMTOMURDY-INTQDDNPSA-N 304.350 -0.183 0 40 DBAB COC(=O)CNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72238045 HLLJDGXOKVTKEK-ZIAGYGMSSA-N 306.318 -0.126 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)N2CC[C@@H](N)C2)ccc1F 97019400 RJOWJQWYEZOLIE-SECBINFHSA-N 301.343 -0.093 0 40 DBAB CN(C)C[C@@H]1CN(C[C@@H](O)COC[C@@H]2CCCO2)CCO1 106785929 ROOUYAONDHZGMR-QLFBSQMISA-N 302.415 -0.195 0 40 DBAB Cn1ccnc1C(=O)NC[C@@]1(O)CCN(c2cnccn2)C1 257275156 NOCWHJDQPRJMNW-AWEZNQCLSA-N 302.338 -0.419 0 40 DBAB CCC12CN3CC(C)(CN(C1)C3c1[nH]c(=O)[nH]c(=O)c1C)C2=O 19323538 JQEUECYNZCNBLB-UHFFFAOYSA-N 318.377 -0.013 0 40 DBAB biogenic COCCCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 22511005 TVOPGYPUSMRIJQ-NSHDSACASA-N 307.416 -0.343 0 40 DBAB C[C@@H]1CN(CCNC(=O)CCNS(C)(=O)=O)C[C@@H](C)O1 42475928 ZHYPKFOYIYOWSL-GHMZBOCLSA-N 307.416 -0.849 0 40 DBAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H]2CC(=O)N(C)C2)CC1 46330990 WNIULUIVLFBUJS-SNVBAGLBSA-N 317.411 -0.605 0 40 DBAB CNC(=O)c1cn(C[C@@H]2CCCCN2S(C)(=O)=O)nn1 95619013 QNELKDLRHNDINX-VIFPVBQESA-N 301.372 -0.548 0 40 DBAB O=C(NCCn1c(=O)[nH]c2ccsc2c1=O)c1ccn[nH]1 225806643 IMNXUWMPKVCDPJ-UHFFFAOYSA-N 305.319 -0.096 0 40 DBAB O=S(=O)(c1cccs1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257339230 ZAUUPSNDOMQRNV-GHMZBOCLSA-N 318.420 -0.186 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)COC)C2)CN1CC1CC1 575406754 SAWSHWBDCJXVQH-GFCCVEGCSA-N 311.382 -0.929 0 40 DBAB O[C@H]1COC[C@H]1N1CCN(c2cc(-n3cccn3)ncn2)CC1 2087122926 UULGNGLIKKMCFA-OLZOCXBDSA-N 316.365 -0.456 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2)c(=O)n(C)c1=O 3244229 RIRFSMPLFXBOSD-UHFFFAOYSA-N 317.301 -0.294 0 40 DBAB CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 5450070 PGDGDORJZGTNHP-AWEZNQCLSA-N 305.290 -0.072 0 40 DBAB CCNC(=O)CNC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 9460220 PIKWHAFPQHJODA-BMIGLBTASA-N 324.381 -0.261 0 40 DBAB CN(C(=O)[C@@H]1CC(=O)N(CC2CC2)C1)[C@H]1CCS(=O)(=O)C1 40508804 HKGIBCSUOZHZEL-NEPJUHHUSA-N 314.407 -0.110 0 40 DBAB CCNC(=O)CNS(=O)(=O)c1cccc(-n2cnnn2)c1 57922041 FSQCVEYGUARCFY-UHFFFAOYSA-N 310.339 -0.923 0 40 DBAB NC(=O)[C@H]1CCCN(C(=O)CN2CCCC3(C2)OCCO3)C1 89598095 ALDKIWDWFFUYSP-LBPRGKRZSA-N 311.382 -0.451 0 40 DBAB O=C(CO)N1CCCn2nnc(COCCN3CCCC3)c2C1 96084384 TYHYNRKOXOFKDN-UHFFFAOYSA-N 323.397 -0.385 0 40 DBAB O[C@@H]1[C@H](O)CCN(Cc2cscn2)C[C@H]1N1CCOCC1 643914589 RJQSCVQUXSOIJZ-MCIONIFRSA-N 313.423 -0.229 0 40 DBAB C[C@@H](O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 180640 UTFANUHPNPBGMZ-SCSAIBSYSA-N 303.116 -0.433 0 40 DBAB COc1cccc(CO[C@H](C)C(=O)NC(C(N)=O)C(N)=O)c1 43009374 UBLCJXXIWUUVNM-MRVPVSSYSA-N 309.322 -0.944 0 40 DBAB O=C1CCC(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)=NN1 44916351 GLSYIFKUOOTKHR-WCQYABFASA-N 324.381 -0.894 0 40 DBAB COCc1nc(C(=O)NC2CCN(CC(N)=O)CC2)cs1 71831022 XXAYNTMGSWITKR-UHFFFAOYSA-N 312.395 -0.031 0 40 DBAB CN1C[C@@H](C(=O)O)CN2CCN(Cc3nccn3C)C[C@H]2C1 96064101 AWBXJZXDEZCBHO-CHWSQXEVSA-N 307.398 -0.448 0 40 DBAB COC[C@]1(CC(N)=O)CN(C(=O)CCn2nccc2C)CCO1 585278923 WWKJYVGDZUYMKP-HNNXBMFYSA-N 324.381 -0.299 0 40 DBAB CNC(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 27790856 FCBYTURCEDERPH-UHFFFAOYSA-N 309.253 -0.068 0 40 DBAB CN1c2ccccc2C(=O)N[C@H]1c1cn(C)c(=O)n(C)c1=O 32769265 LIZCPVSBCWMULN-GFCCVEGCSA-N 300.318 -0.038 0 40 DBAB COCCNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 40284373 VBFWFRYGHDKVAR-UHFFFAOYSA-N 307.306 -0.257 0 40 DBAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(S(C)(=O)=O)CC1 40520955 OZJUIDQDZIMPFJ-QWRGUYRKSA-N 317.411 -0.748 0 40 DBAB C[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)[C@@H]1CCCO1 46973191 RBSMKZDLMHGQDD-QWRGUYRKSA-N 305.400 -0.159 0 40 DBAB COc1nn(C)cc1C(=O)NCC(=O)NCCc1ccncc1 49030644 XJBOFBXTXVSGMT-UHFFFAOYSA-N 317.349 -0.088 0 40 DBAB Cc1cnc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cn1 60369614 YDAPGAYEQUMCNY-CHWSQXEVSA-N 324.406 -0.224 0 40 DBAB Cn1cc([C@@H]2C[C@H]2C(=O)NCC2(C(N)=O)CCOCC2)cn1 71841368 TYYZLYYGIOUKDN-NWDGAFQWSA-N 306.366 -0.078 0 40 DBAB C[C@H](O)CN1CCN(C(=O)CS(=O)(=O)C2CCCC2)CC1 71871260 UESGKRXLFPRLHA-LBPRGKRZSA-N 318.439 -0.131 0 40 DBAB CCOC(=O)CC[C@H](NC(=O)[C@@H]1COCCO1)C(=O)OCC 72288589 YSEZDDGNJGXSEI-QWRGUYRKSA-N 317.338 -0.207 0 40 DBAB C[C@@]1([C@H]2CCCN(CC(=O)NCC3CC3)C2)NC(=O)NC1=O 72300696 ZPHQCIFLWICLAR-NHYWBVRUSA-N 308.382 -0.177 0 40 DBAB O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cnccn1 257272710 NDMPQOHFANZZRZ-MRVWCRGKSA-N 306.366 -0.179 0 40 DBAB Cn1cc(C(=O)NCC2(OCCO)CCSCC2)nn1 828765364 KGUYOGRAOJBGIK-UHFFFAOYSA-N 300.384 -0.180 0 40 DBAB CN1CCC[C@@H](N2CC(NC(=O)c3cc(=O)n(C)o3)C2)C1=O 1030255764 BDEQMDSWJDAMOC-SNVBAGLBSA-N 308.338 -0.987 0 40 DBAB OC[C@H](O)[C@H](O)[C@@H](O)c1nnc2ccc(C(F)(F)F)cc2n1 16431090 DKZCEFNIEUZKLU-LPEHRKFASA-N 319.239 -0.209 0 40 DBAB N=C(N)SC[C@H]1OCO[C@H]1[C@H]1OCO[C@H]1CSC(=N)N 17005388 ZXFNIIRWWJEORO-KVFPUHGPSA-N 322.412 -0.277 0 40 DBAB O=S1(=O)CC[C@@H](NCCCO[C@@H]2CCS(=O)(=O)C2)C1 40177497 SFWBCUGKEQJEPS-GHMZBOCLSA-N 311.425 -0.643 0 40 DBAB Cn1cc(S(=O)(=O)NCC(C)(C)N2CCOCC2)cn1 44937127 XMAKDZVNQOAQMA-UHFFFAOYSA-N 302.400 -0.191 0 40 DBAB Cn1ccc(C(=O)NCC(=O)Nc2cccc(C(N)=O)c2)n1 96192330 IDMKFNIZMHZUKJ-UHFFFAOYSA-N 301.306 -0.113 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](c2ncc(C(=O)O)c(=O)[nH]2)C1 224968680 SEYPPSWNUGVSKF-SSDOTTSWSA-N 301.324 -0.393 0 40 DBAB CC1(C)O[C@H]2[C@H](CN)O[C@H](n3cnc4c(N)ncnc43)[C@H]2O1 584578829 RGJLVQRLOVOJRF-GTBBIVDNSA-N 306.326 -0.215 0 40 DBAB CNC(=O)C[C@@]1(COC)CN(C(=O)Cn2cccn2)CCO1 585277881 YTNKXXKWIBEJPB-AWEZNQCLSA-N 310.354 -0.737 0 40 DBAB Cn1cncc1CN1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 643914170 NIERZZQSRDRQOZ-KFWWJZLASA-N 310.398 -0.952 0 40 DBAB Cc1cncn1CC(=O)N[C@H]1COC[C@H]1Oc1cnn(C)c1 1549679394 QSOHIYGPBCMFTP-QWHCGFSZSA-N 305.338 -0.112 0 40 DBAB COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O 4318067 YXMDHARMOVGLAN-MRVPVSSYSA-N 311.342 -0.748 0 40 DBAB CN1c2ccccc2C(=O)N[C@@H]1c1cn(C)c(=O)n(C)c1=O 32769263 LIZCPVSBCWMULN-LBPRGKRZSA-N 300.318 -0.038 0 40 DBAB Cc1csc(=O)n1CC(=O)NC1CCN(CC(N)=O)CC1 32908386 LGSTTXDUWUXLKU-UHFFFAOYSA-N 312.395 -0.716 0 40 DBAB C[C@H]1CN(S(=O)(=O)NCC(=O)N2CCCCC2)C[C@@H](C)O1 32924413 MPVOEUQGKJRFKJ-TXEJJXNPSA-N 319.427 -0.058 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)Cn1cccn1 48289757 XEVHYUYBILOMLE-NSHDSACASA-N 300.384 -0.187 0 40 DBAB CC(=O)N1CCN(C(=O)[C@@H](C)NCCn2cc(C)cn2)CC1 69918576 LKCURTYHXCOCAJ-CYBMUJFWSA-N 307.398 -0.140 0 40 DBAB CN(C)C(=O)CO[C@H]1COCCN(C(=O)N2CCOCC2)C1 96296518 LBEMLPPVUHQFGH-GFCCVEGCSA-N 315.370 -0.756 0 40 DBAB biogenic,in-vitro CCCC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O 104215223 LLEPWJBGCCENAR-GSVCSZOMSA-N 313.306 -0.484 0 40 DBAB Cc1cc(CN2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)no1 257326399 WXCAHQLMFIJBNB-JTQLQIEISA-N 316.383 -0.838 0 40 DBAB C[C@@]1(C(=O)NCCN2CCCC2)CN(S(C)(=O)=O)CCO1 257344442 ZXFHDLFFXQFYJV-ZDUSSCGKSA-N 319.427 -0.751 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2cc(C(C)C)nn2)[C@@H]1O 585286025 HVTDFUILFBMTLO-BZPMIXESSA-N 312.370 -0.365 0 40 DBAB O=C(O)C[C@@H](C(=O)O)S(=O)(=O)Cc1ccc(C(=O)O)o1 6222035 RWUKFMZGHOPPRT-ZETCQYMHSA-N 306.248 -0.180 0 40 DBAB COCCN(CCOC)C(=O)Cn1c(=O)n(C)c2ncccc21 12117593 GPNICAJJKLHZND-UHFFFAOYSA-N 322.365 -0.144 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2ncccn2)C1 29959474 HKLLCLLCUATVHU-RYUDHWBXSA-N 324.406 -0.004 0 40 DBAB O[C@H](COCCOCCN1CCOCC1)CN1CCOCC1 35061599 TZZQGVUMVFEHSR-HNNXBMFYSA-N 318.414 -0.955 0 40 DBAB Cc1cn([C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]c1=O 38581018 QSJFDOVQWZVUQG-XLPZGREQSA-N 304.195 -0.352 0 40 DBAB endogenous,in-man Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F 44171332 WDDPHFBMKLOVOX-DXTOWSMRSA-N 303.681 -0.349 0 40 DBAB in-vitro COC(=O)CNC(=O)Cn1nc(N2CCC(C)CC2)ccc1=O 61719925 IRDPWDVEABVBCF-UHFFFAOYSA-N 322.365 -0.231 0 40 DBAB Cc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)cn1 63863725 ANQBGXYQOAOVKX-UHFFFAOYSA-N 313.379 -0.127 0 40 DBAB Cc1n[nH]c([C@H]2CN(CC(=O)NC[C@@H]3CCCO3)CCO2)n1 76050380 IYSBAQMSTPONJD-NWDGAFQWSA-N 309.370 -0.218 0 40 DBAB CN1C(=O)C[C@@H](N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O 100995079 HJGDEHOGKDNHRY-GFCCVEGCSA-N 322.409 -0.451 0 40 DBAB CCC(=O)N1Cc2ccnn2CC[C@@H]1CNS(C)(=O)=O 585096940 FVCQTOYTBGPFTF-SNVBAGLBSA-N 300.384 -0.057 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)OCC(=O)c3ccc[nH]3)cnc21 11559566 ORDHMKPXUXWWPO-UHFFFAOYSA-N 315.289 -0.116 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2ncccn2)C1 29959472 HKLLCLLCUATVHU-NWDGAFQWSA-N 324.406 -0.004 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1cn(-c2ccccc2)nn1 44911927 NNCOAQZJUWWIKU-UHFFFAOYSA-N 323.378 -0.064 0 40 DBAB COCCN1C[C@@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O 72234830 GDDBNVQSWKBBCV-QWHCGFSZSA-N 321.381 -0.064 0 40 DBAB O=C(NCCN1CCOCC1)c1nnn(-c2ccccc2)n1 75163289 XLAOOFNUBPZLDZ-UHFFFAOYSA-N 302.338 -0.276 0 40 DBAB O=C(CCc1nnc(=O)[nH]c1O)NCC(=O)c1ccccc1 95479078 ULBSANQGGMQIRP-UHFFFAOYSA-N 302.290 -0.198 0 40 DBAB CO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12 96042329 GPLWMCMDKSEYJH-FOGDFJRCSA-N 301.368 -0.013 0 40 DBAB C[C@@H]1CCCN(CCCNC(=O)Cn2ccc(=O)n(C)c2=O)C1 40535611 CKEAHWQPRIZXDY-CYBMUJFWSA-N 322.409 -0.215 0 40 DBAB CCCCN(CC(N)=O)C(=O)Cn1nc2ccccn2c1=O 45908583 VETUIAYFVSYKSM-UHFFFAOYSA-N 305.338 -0.390 0 40 DBAB Cc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)c(O)nc1C 257251226 JPYNPPNBHNQTDM-LLVKDONJSA-N 306.366 -0.107 0 40 DBAB O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)[C@@H]1CC1(F)F 333619198 YDOLQUBGBDRKKQ-QWRGUYRKSA-N 317.336 -0.309 0 40 DBAB CC(C)N(C)C(=O)C1=NO[C@@]2(CCCN(C[C@@H](O)CO)C2)C1 585101097 DIFCDSXQCXXEKN-DOMZBBRYSA-N 313.398 -0.183 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)CC(=O)Nc2cn(C)nc2C)[C@@H]1O 643585959 IEGOCFYGMVNEOA-BZPMIXESSA-N 312.370 -0.626 0 40 DBAB O=C(COC(=O)[C@H]1CCC(=O)N1)NCc1ccc2c(c1)OCO2 3297007 DMVWQNWJMCIFKN-SNVBAGLBSA-N 320.301 -0.147 0 40 DBAB CCOC(=O)CC[C@@H](NC(=O)[C@H]1COCCO1)C(=O)OCC 72288592 YSEZDDGNJGXSEI-GHMZBOCLSA-N 317.338 -0.207 0 40 DBAB CC[C@H]1CN(C(=O)CN2CCCNC2=O)C[C@@H]1N1CCOCC1 89948590 UTKANVKNCZDFSN-KBPBESRZSA-N 324.425 -0.029 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@@]2(CCN(Cc3nccn3C)C2)C1 96072301 UDKOBNUSUWZEEC-WFASDCNBSA-N 308.382 -0.084 0 40 DBAB O=C(O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O 105672348 JYYJRIRIRWDDJI-VIFPVBQESA-N 315.303 -0.172 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)Cc3ccsc3)C2)CN1C 248083375 QUDVWVGLDXAQMC-GFCCVEGCSA-N 323.418 -0.052 0 40 DBAB Cc1nc(C)c(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)s1 257229140 FWURISXRVMAOAV-RKDXNWHRSA-N 319.408 -0.506 0 40 DBAB C[C@H]1OCCN[C@@H]1C(=O)NC[C@H](N1CCNCC1)C(F)(F)F 262295771 PDCRGDGXEZNHJH-VWYCJHECSA-N 324.347 -0.684 0 40 DBAB Cn1cnc(C(=O)N2CC[C@H]3O[C@@H](C(=O)NCC4CC4)C[C@H]32)n1 1565547143 NZBITQUWSPONEM-IJLUTSLNSA-N 319.365 -0.287 0 40 DBAB CC1(C)O[C@@H]2[C@H](O)[C@](O)(C[C@@H](O)C(C)(C)O)C[C@H](O)[C@@]23C[C@H]13 1772592029 WWTRFJPQNKMVAV-NXMAGQTFSA-N 316.394 -0.451 0 40 DBAB CCN=c1cc(C)nc(N2CCN([C@H]3COC[C@H]3O)CC2)[nH]1 2087122766 VOUPOSLOJQIBEN-QWHCGFSZSA-N 307.398 -0.480 0 40 DBAB CCSC(SCC)[C@@H](OC)[C@H](O)[C@H](O)[C@H](O)CO 4831489 YZLDLIZJEKWESJ-KYXWUPHJSA-N 300.442 -0.091 0 40 DBAB COC(=O)/C=C(/Nc1ccc(C(=O)O)cc1)C(=O)NCCO 12325051 KXOYEOVBUFIWSO-DHZHZOJOSA-N 308.290 -0.038 0 40 DBAB COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)C1 13069207 RXWRRGRVYBHALT-UHFFFAOYSA-N 314.319 -0.486 0 40 DBAB O=C(Cn1cnc2ccccc2c1=O)N[C@H]1CCCNC1=O 58201921 BVTUMDZKEKZKEH-LBPRGKRZSA-N 300.318 -0.209 0 40 DBAB O=c1[nH]nc2c(N3CCC[C@@H](NC4CCNCC4)C3)nccn12 67350060 IFTJITMKQRMANB-GFCCVEGCSA-N 317.397 -0.272 0 40 DBAB CC(=O)N[C@H](CSC[C@@H](O)C(N)=O)C(=O)OC(C)(C)C 77270284 WAGGQWFETBDNLY-RKDXNWHRSA-N 306.384 -0.588 0 40 DBAB in-vitro Cn1c(=O)[nH]cc(C(=O)N2CCN(c3ccccn3)CC2)c1=O 85436276 QZNNXLKAPVFCDR-UHFFFAOYSA-N 315.333 -0.569 0 40 DBAB C[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@H]1N(C)C 101319397 KZERYQJVCXRNBK-GXSJLCMTSA-N 304.354 -0.520 0 40 DBAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)O 218134979 HBZDPKUYDPEFAQ-NQBHXWOUSA-N 314.315 -0.011 0 40 DBAB CNC(=O)CC[C@@]1(O)CCCN(CC(=O)N2CCOCC2)C1 585278794 VJFXENOQPSQDCZ-HNNXBMFYSA-N 313.398 -0.802 0 40 DBAB COc1nc(OC)nc(N2CC(C(=O)N3CCOCC3)C2)n1 2298200121 MKFMRUDYOGMDHV-UHFFFAOYSA-N 309.326 -0.816 0 40 DBAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(N)=O 12749846 XOWFOLVQPAPWMD-ZETCQYMHSA-N 306.365 -0.167 0 40 DBAB CS(=O)(=O)CC(=O)N1CCNC(=O)[C@@H]1Cc1ccccc1 19221027 OKUWNWUXHJPQPP-LBPRGKRZSA-N 310.375 -0.399 0 40 DBAB CN1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 20547012 MBJHPLPXQUEMQY-UHFFFAOYSA-N 302.334 -0.536 0 40 DBAB CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1 20718948 OHYXMOTXFWKCPY-UHFFFAOYSA-N 300.322 -0.033 0 40 DBAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCCO 22251467 WNJZVCGDNNCMSW-UHFFFAOYSA-N 302.352 -0.187 0 40 DBAB CCCCNC(=O)CN1CCN(C(=O)c2ccc(O)nn2)CC1 36686366 ZJQRLLFNVWYEGG-UHFFFAOYSA-N 321.381 -0.144 0 40 DBAB CNC(=O)C1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 44895838 GWKQAZKIBJJXIZ-GHMZBOCLSA-N 319.427 -0.202 0 40 DBAB CS(=O)(=O)NCCC(=O)NCc1ccc(-n2cncn2)nc1 65575036 HATYITOGMZNESS-UHFFFAOYSA-N 324.366 -0.782 0 40 DBAB CN(C)S(=O)(=O)CCCN1CCO[C@@H](Cn2cccn2)C1 69534278 WEFUTDYSDGEQRO-CYBMUJFWSA-N 316.427 -0.135 0 40 DBAB CN(C)C(=O)CNS(=O)(=O)c1cnn(-c2ccccn2)c1 72238926 HIIHVYNJQQIZNU-UHFFFAOYSA-N 309.351 -0.366 0 40 DBAB Cn1cc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cc1C(N)=O 72277717 WXPPIHKLKDSJEW-SNVBAGLBSA-N 312.395 -0.407 0 40 DBAB CCN1C[C@@H](NS(=O)(=O)c2cc(C(N)=O)n(C)c2)[C@H](C)C1 76058563 TYUCAAOVZFJZBD-MWLCHTKSSA-N 314.411 -0.258 0 40 DBAB O=C(CCn1nc2ccccn2c1=O)N1CCC2(C1)OCCO2 78929209 XOJBFSDLCSHWCF-UHFFFAOYSA-N 318.333 -0.139 0 40 DBAB CN1CCC(N[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3ccnc3)[C@H]2O)CC1 952844893 RMACTMYNCSPJNF-ARILJUKYSA-N 308.382 -0.407 0 40 DBAB biogenic,in-vitro CN(C)c1ccc(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 1733771 ONMPPZRSGPJSDF-ZSLBOAEBSA-N 315.391 -0.355 0 40 DBAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCO)cc1 6176023 WYQBPPQHRIIHEN-SECBINFHSA-N 302.352 -0.530 0 40 DBAB Cn1ncc2c(N3CCCN(S(C)(=O)=O)CC3)ncnc21 12771299 JFBQQKFHRFWXKF-UHFFFAOYSA-N 310.383 -0.165 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1C(=O)O 32918050 KOQKTCQXGVQJES-QMMMGPOBSA-N 302.308 -0.039 0 40 DBAB CS(=O)(=O)NC1CCN(C(=O)NCc2cc[nH]n2)CC1 65440278 NVWZOVJUFNCGTP-UHFFFAOYSA-N 301.372 -0.367 0 40 DBAB COC(=O)[C@]12[C@H]3C(=O)C[C@H]4[C@@H]3[C@@H]3[C@H]1CC(=O)[C@H]3[C@@]42C(=O)OC 104283144 GNARKDOQZRLEEJ-WJKRFRPCSA-N 304.298 -0.011 0 40 DBAB CC(C)(C(=O)N1CCO[C@H](c2nccnc2N)C1)n1cncn1 257280611 OLOKGWMHAFBQLH-JTQLQIEISA-N 317.353 -0.015 0 40 DBAB CC(=O)N1CCN(C(=O)CCn2ccc(C)n2)C[C@@H](C(N)=O)C1 257287593 PQPWOJQVIWYEMS-ZDUSSCGKSA-N 321.381 -0.626 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1 2726430 GFWVHPQHFIEESP-UHFFFAOYSA-N 321.358 -0.005 0 40 DBAB CCOC(=O)[C@H](C)NC(=O)COCC(=O)NCCCCOC 58365022 MSJPWMMHGHHGLE-NSHDSACASA-N 318.370 -0.386 0 40 DBAB Cc1cc(C)n(C[C@@H]2CN(CCCS(N)(=O)=O)CCO2)n1 69776660 PIRHTWOPIBRZNV-ZDUSSCGKSA-N 316.427 -0.121 0 40 DBAB CC(C)n1c(=O)[nH]c2cc(C(=O)NCCC(N)=O)ccc2c1=O 72304055 QLWFDNHCTQFJQR-UHFFFAOYSA-N 318.333 -0.124 0 40 DBAB Cn1nccc1C(=O)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1 96110962 LQIGOSSRDBJZTI-CJNGLKHVSA-N 320.393 -0.159 0 40 DBAB CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)NC[C@@H]3CCCO3)N2N1 101772191 MHVDOQULQOKCJM-UWVGGRQHSA-N 307.354 -0.402 0 40 DBAB CN(C)c1nc(N)nc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1 102451625 LQFBCDVGQQDJKM-RKDXNWHRSA-N 302.338 -0.029 0 40 DBAB O=C1[C@@H]2C[C@@H](O)CN2C2(CNC2)C(=O)N1Cc1ccccc1F 225391408 FMQRSDFFJCJRDA-YPMHNXCESA-N 319.336 -0.528 0 40 DBAB biogenic,in-vitro CC(=O)N1CCN([C@@H]2CN(C(=O)c3cscn3)C[C@H]2O)CC1 257325170 WRTFWSNJCLNFOX-CHWSQXEVSA-N 324.406 -0.508 0 40 DBAB CC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1C)C(=O)Nc1cc[nH]n1 332833146 UWTCZYJIHMICIX-GHMZBOCLSA-N 321.381 0.500 0 40 DBAB O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)[C@H]1CCOC1 390831429 RUINNBZYMCBKDG-WDEREUQCSA-N 302.338 -0.144 0 40 DBAB Cc1nn(C)c(C)c1C(=O)NCCOCCN1C(=O)CCC1=O 575621216 ZKUTYUORLAFHKF-UHFFFAOYSA-N 322.365 -0.068 0 40 DBAB C/C=C/C(=O)N1CCC(CN(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287912 HFZQTRMDCOYFNN-RBUHOSLGSA-N 312.410 -0.147 0 40 DBAB O=S(=O)(N[C@@H]1CCCN(C[C@H]2COCCO2)C1)C1CC1 1889122686 QKYKBMAYQBJASH-NEPJUHHUSA-N 304.412 -0.052 0 40 DBAB CNC(=O)Cn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C 7785665 DTJVXQJNWQDOQE-UHFFFAOYSA-N 316.383 -0.733 0 40 DBAB CC1CCN(S(=O)(=O)N2CCN([C@@H](C)C(N)=O)CC2)CC1 30225343 AJPXDEKEVYLJFC-LBPRGKRZSA-N 318.443 -0.546 0 40 DBAB COc1nn(C)cc1C(=O)NCC(=O)N[C@@H]1CCSC1=O 56909692 VIEKKZLQBOUIAT-MRVPVSSYSA-N 312.351 -0.693 0 40 DBAB C[C@@H](CNC(=O)Nc1cnn(CC(N)=O)c1)N1CCOCC1 65518905 OZVFLZNNFVBTKW-JTQLQIEISA-N 310.358 -0.789 0 40 DBAB O=C(NC[C@@]1(OCCO)CCSC1)C(=O)Nc1ccon1 1565520425 SHLIVYHVPCGZDN-LBPRGKRZSA-N 315.351 -0.386 0 40 DBAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)[C@@H](C)O 4017056 YVXVFUDIPSKCTF-JIMOISOXSA-N 310.350 -0.309 0 40 DBAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCO)cc1C 6471568 CSCGXVKNNPHLFF-UHFFFAOYSA-N 316.379 -0.267 0 40 DBAB O=C1CN(c2ccc(NC(=O)c3ccc[nH]c3=O)cn2)CCN1 31718456 MOAUCANRGDSSQG-UHFFFAOYSA-N 313.317 -0.042 0 40 DBAB O=C(NCCN1CCOCC1)N1CCN(c2cnccn2)CC1 45545909 WFTXFAVSTZASKV-UHFFFAOYSA-N 320.397 -0.360 0 40 DBAB COCCN1CCN(CCCS(=O)(=O)N(C)C)C[C@H]1C 69972518 KHCRNUMAQDMQJA-CYBMUJFWSA-N 307.460 -0.080 0 40 DBAB NC(=O)CN1CCCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 71829377 MDKJUJQEUVXJFO-AWEZNQCLSA-N 319.361 -0.154 0 40 DBAB Cc1ccc(S(=O)(=O)NCCN(C)c2nnnn2C)cc1 525707797 AKMRODCQGVLZDD-UHFFFAOYSA-N 310.383 -0.067 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2cc(Cl)cn2)[C@@H]1O 585285341 BHVPJGAWCWRHEF-FOGDFJRCSA-N 303.746 -0.230 0 40 DBAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCCO)[C@@H](O)C1 585290978 YSRJRZSFUPAZQB-RDJZCZTQSA-N 322.405 -0.475 0 40 DBAB O=C(O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2457837 JDXHBQMRNNFXFS-UHFFFAOYSA-N 312.347 -0.006 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)c2ccco2)c(=O)n(C)c1=O 3237333 GFXRILUNLLZKQS-UHFFFAOYSA-N 307.262 -0.701 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)ccc12 4557156 FAGLTVBWEMHJRP-MYPMTAMASA-N 308.286 -0.081 0 40 DBAB COc1ccc2nnc(C(=O)N[C@H]3CCS(=O)(=O)C3)nc2c1 46088279 GSMMKMVJBGRSQW-QMMMGPOBSA-N 322.346 -0.050 0 40 DBAB Nc1cc(Cl)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 53277583 YBYUQJYDWFXQDB-GWUQXTJUSA-N 300.702 -0.722 0 40 DBAB Cc1ccc(CN[C@@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2O)cc1 77264524 KUEOHQTYQGYWKE-MCIONIFRSA-N 314.407 -0.238 0 40 DBAB biogenic,in-vitro O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 79479485 CAQCHAIWIDKXAP-QMMMGPOBSA-N 323.330 -0.867 0 40 DBAB COCCn1c2c(ccc1=O)C[C@@H](NC(=O)CNC(C)=O)CC2 96067632 VYBVINKSGNYUAA-ZDUSSCGKSA-N 321.377 -0.396 0 40 DBAB C[C@@H](Nc1ccn(CC(N)=O)n1)C(=O)NC(=O)NC(C)(C)C 97162139 IBRVRAQHXJTCCW-MRVPVSSYSA-N 310.358 -0.207 0 40 DBAB O=C(Cc1cccnc1)NCCOCCN1C(=O)CCC1=O 1775965948 MLFHQAOUWRHQHO-UHFFFAOYSA-N 305.334 -0.094 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1cnn(C)c1)CCO2 2037984573 GCZCWJRZQZLVAX-CQSZACIVSA-N 308.338 -0.880 0 40 DBAB CN(C)CC(=O)N1CCC[C@@](C(=O)N(C)C)(n2cccn2)C1 2055772487 NALKEKNCDBQZNF-OAHLLOKOSA-N 307.398 -0.149 0 40 DBAB C[C@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)n1cncn1 31718104 WISHEBAWBFVCSF-SNVBAGLBSA-N 315.337 -0.191 0 40 DBAB Cc1c2nnn(CC(=O)NCc3ccco3)c(=O)c2nn1C 32648811 LVJMVEIMEGNOMY-UHFFFAOYSA-N 302.294 -0.257 0 40 DBAB Cn1ncc2c(=O)n(CCC(=O)NC[C@H]3CCOC3)cnc21 41939479 ASGGUPVYZAKKCY-SNVBAGLBSA-N 305.338 -0.327 0 40 DBAB Cn1c(CN2CCC[C@@H](Cn3cncn3)C2)cc(=O)n(C)c1=O 71875098 QBEXBTOOFFYZRH-GFCCVEGCSA-N 318.381 -0.412 0 40 DBAB COCCn1nc(C(=O)N2C[C@H](C)[C@H](N(C)C)C2)ccc1=O 78895449 KWFJZINSIUSYCE-WCQYABFASA-N 308.382 -0.088 0 40 DBAB Cc1cnc([C@@H]2COCCN2S(=O)(=O)N2CCOCC2)[nH]1 585181443 AJELPRZWBWRPBO-NSHDSACASA-N 316.383 -0.332 0 40 DBAB O=S1(=O)C[C@@H]2[C@@H](C1)N(c1ccccc1)C(O)=NS2(=O)=O 4226988 PAKGPDMGILGSKD-NXEZZACHSA-N 316.360 -0.084 0 40 DBAB COCCNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1 5350590 HAOCZCCQKBDKAH-LLVKDONJSA-N 300.355 -0.059 0 40 DBAB CCNS(=O)(=O)c1cc(C(=O)NCCO)ccc1OC 16681798 RWRMOUWFEYFVCU-UHFFFAOYSA-N 302.352 -0.285 0 40 DBAB C/C=C/C=C/C(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 49218746 ABOMVIRMIAIVPF-WANFKSSISA-N 300.380 -0.072 0 40 DBAB OC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 66087555 CZCGQTDVGUBQKO-FPYNETTCSA-N 303.742 -0.771 0 40 DBAB Cc1cc(C)nc([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1 72369776 WNGCRVOXHRHLJD-NSHDSACASA-N 312.395 -0.041 0 40 DBAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)CN1CCCC1 257235994 HAKFTMXRJUNSNT-INIZCTEOSA-N 319.409 -0.028 0 40 DBAB CCCn1cc(CN2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)cn1 643585909 BFUZCJRGJQYMOF-OAGGEKHMSA-N 324.425 -0.469 0 40 DBAB C[n+]1ccc(C(=O)NCCNC(=O)c2cc[n+](C)cc2)cc1 1870239 XEPYSQPBZWPKKZ-UHFFFAOYSA-P 300.362 -0.505 0 40 DBAB Cn1c(=O)c2[nH]c(NCCOC(=O)C3CC3)nc2n(C)c1=O 4818530 VKKUZHTYBAWXFN-UHFFFAOYSA-N 307.310 -0.675 0 40 DBAB O=C(NCCCO)C(=O)NC[C@@H]1COC2(CCCCC2)O1 5350614 WKRBLMNODKKMCY-LLVKDONJSA-N 300.355 -0.323 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCO)cc1 6408560 HWXMMRILTOHQTR-JTQLQIEISA-N 316.379 -0.139 0 40 DBAB CCOC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 7216342 TUSQHVDZKIHQDM-UHFFFAOYSA-N 312.347 -0.016 0 40 DBAB [O-][n+]1onc2c1[C@H](N1CCOCC1)CC[C@H]2N1CCOCC1 20790900 MQIHSSGFLMZPAH-VXGBXAGGSA-N 310.354 -0.152 0 40 DBAB O=C(CCN1CCC[C@@H]1CO)N1CCN(c2ncccn2)CC1 69975779 DVHDSQJXONZPKW-CQSZACIVSA-N 319.409 -0.028 0 40 DBAB CN(CC(N)=O)C[C@@H]1CN(S(=O)(=O)c2ccco2)CCO1 225712443 DPVJTTPPYXXJLV-SNVBAGLBSA-N 317.367 -0.914 0 40 DBAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN(C)C 4314102 QLHGHCKXIQTMFR-UHFFFAOYSA-N 318.381 -0.135 0 40 DBAB Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1 25738747 MWZXANQQIAPDPC-UHFFFAOYSA-N 316.383 -0.144 0 40 DBAB NC(=O)Cc1ccccc1-c1nn2c(CC(N)=O)nnc2s1 41127033 HWCBRSUHQZFLRK-UHFFFAOYSA-N 316.346 -0.092 0 40 DBAB CCOC(=O)CN(C)S(=O)(=O)c1cc(C(N)=O)n(C)c1 42702447 XFIUSLYATMDDBK-UHFFFAOYSA-N 303.340 -0.692 0 40 DBAB NC(=O)C(NC(=O)c1csc(-c2ccsc2)n1)C(N)=O 42789116 IIUFYVBWLDJMCG-UHFFFAOYSA-N 310.360 -0.059 0 40 DBAB NCCCOCCOCCOCCOCCOCCCN 43163768 ACQBZZRBYWWWTC-UHFFFAOYSA-N 308.419 -0.233 0 40 DBAB Cc1cc(C)n(C[C@H](C)CNC(=O)Cn2ccc(=O)[nH]c2=O)n1 48404615 DKZJWQUTAXKWFC-SNVBAGLBSA-N 319.365 -0.198 0 40 DBAB Cc1nnc2n1CCN(CC(=O)N1CCCC[C@@H]1C(N)=O)C2 71871917 BFBQIAADZOXNJD-LLVKDONJSA-N 306.370 -0.731 0 40 DBAB CN1C(=O)CN(NC(=O)CNC(=O)NC2CCCCC2)C1=O 95456621 MJVDQWXBQPDDJM-UHFFFAOYSA-N 311.342 -0.457 0 40 DBAB COCC(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2 96049243 UDIAVDRORICBRW-UHFFFAOYSA-N 320.349 -0.153 0 40 DBAB CN(C)CCN1CCO[C@H]2CN(C(=O)C3CCOCC3)C[C@H]21 96054318 BQKKFURSPKGKDG-CABCVRRESA-N 311.426 -0.114 0 40 DBAB CCCS(=O)(=O)N1CCO[C@]2(COCCN(C(C)=O)C2)C1 96229539 YGCQTSLPTNTKLJ-ZDUSSCGKSA-N 320.411 -0.324 0 40 DBAB CNC(=O)[C@]1(C)CC(c2cnc(N3CCOCC3)nc2)=NO1 226085009 ROULVZKAQHKHLQ-AWEZNQCLSA-N 305.338 -0.058 0 40 DBAB CN(C)S(=O)(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1 257275241 NOMVJJMAHYFNRN-LLVKDONJSA-N 316.383 -0.378 0 40 DBAB CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1 575424933 CIMDIIQVXFOQLJ-GHMZBOCLSA-N 305.377 -0.535 0 40 DBAB O=C(NCCCO)C(=O)NCc1n[nH]c(=O)c2ccccc12 17201001 GVBNDMJXXJCZHX-UHFFFAOYSA-N 304.306 -0.962 0 40 DBAB CC(C)(C)OC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 20648792 AQKBPPBFMCXPDR-QWRGUYRKSA-N 320.411 -0.303 0 40 DBAB O=C(CC[C@H]1NC(=O)NC1=O)NCc1nnc2n1CCCC2 41143532 INAZUNODQIRPSD-MRVPVSSYSA-N 306.326 -0.781 0 40 DBAB NC(=O)CN1CCC(NS(=O)(=O)c2cccs2)CC1 54146407 MHPUQSITTGESQO-UHFFFAOYSA-N 303.409 -0.024 0 40 DBAB Cn1cc(N2C[C@@H]3CN(C(=O)c4cnccn4)C[C@@H]3C2=O)cn1 96053671 LZONBYSMPIEZFY-JQWIXIFHSA-N 312.333 -0.055 0 40 DBAB Cn1ccnc1C(=O)NCc1cc(=O)n2c(n1)CNCCC2 96197669 MZABYLJUOCMJEQ-UHFFFAOYSA-N 302.338 -0.600 0 40 DBAB CN(C)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257261494 LHOCKLKIKANEGK-NXEZZACHSA-N 313.370 -0.431 0 40 DBAB Cc1cc(N2CCC[C@](O)(CNS(C)(=O)=O)C2)ncn1 257303195 SGEDKZDENRRKMV-LBPRGKRZSA-N 300.384 -0.334 0 40 DBAB Cn1c(N)c(C(=O)CSc2ncccn2)c(=O)n(C)c1=O 3513037 ZGKXEDMHMMGRPG-UHFFFAOYSA-N 307.335 -0.569 0 40 DBAB O=C(CCNC(=O)c1ccco1)N[C@@H]1CCS(=O)(=O)C1 40467923 ACQCROMPDLXKSN-SECBINFHSA-N 300.336 -0.297 0 40 DBAB C[C@]1(C(=O)O)CCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C1 62913523 DCZDTUDCDWVTAX-SKDRFNHKSA-N 304.368 -0.266 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H](c1ccccc1)n1cnnn1 95478601 FVOYUGATPPWITN-VXGBXAGGSA-N 321.362 -0.434 0 40 DBAB CNC(=O)c1cn(C)nc1CC1CCN([C@H]2COC[C@H]2O)CC1 257339572 ZCIWOCRSMUBRFX-LSDHHAIUSA-N 322.409 -0.206 0 40 DBAB COc1ccc2nnc(CNS(=O)(=O)N3CCCC3)n2n1 585149411 PMTNGKLLLWQINB-UHFFFAOYSA-N 312.355 -0.437 0 40 DBAB O=C1C[C@@H]2OCC=C3CN4CC[C@]5(C(=O)O)[C@H](N1)[C@@H]2[C@@H]3C[C@@H]45 4962961 VDTLYVMJJHDZCX-OCBMSJAUSA-N 304.346 -0.005 0 40 DBAB in-vitro CN1CCN(c2ncc3c(=O)n(-n4cnnc4)ccc3n2)CC1 9290409 FVLBIBKCEVCOTQ-UHFFFAOYSA-N 312.337 -0.554 0 40 DBAB COc1ccnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1 14325368 DBUFMRROXAKCFY-UHFFFAOYSA-N 321.381 -0.534 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)c1 43753754 AVFRBVPLNNJIIL-FRTGSEIKSA-N 317.297 -0.138 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)CCNc3ncccn3)CC2)N1 45037693 OSAJCKOTZBMNFI-UHFFFAOYSA-N 318.337 -0.521 0 40 DBAB NC(=O)C(NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)C(N)=O 46456307 WNGNEZBUZRQJFW-UHFFFAOYSA-N 305.269 -0.715 0 40 DBAB O=C(Cn1cnnn1)NC[C@H](c1ccccc1)N1CCOCC1 74094547 RAVGPNKSRRHUNL-CQSZACIVSA-N 316.365 -0.137 0 40 DBAB Cc1nonc1CC(=O)N1CCO[C@@H](c2nccnc2N)C1 257207895 BJUVRZPAVWPVRQ-SNVBAGLBSA-N 304.310 -0.107 0 40 DBAB Cn1cnc2c1C[C@@H](CO)N(S(=O)(=O)c1cccnc1)C2 585094941 VMTGPOAUEPQEMY-JTQLQIEISA-N 308.363 -0.077 0 40 DBAB CCN1C[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)OCC1=O 2055795952 ZFUMXCRWYWVIOM-CQSZACIVSA-N 308.338 -0.500 0 40 DBAB CN(C)c1cc(N2CCN(Cc3nncn3C)CC2)ncn1 2087122739 GBDZLWLXYXMGJC-UHFFFAOYSA-N 302.386 -0.007 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)c1ccncc1 77265286 DJYWIMCVDCUVSG-BZPMIXESSA-N 317.349 -0.547 0 40 DBAB biogenic,in-vitro Cc1nc(C2(NC(=O)C[C@@H]3NC(=O)NC3=O)CCCC2)no1 95954416 TWLDCZDWWYXZFX-QMMMGPOBSA-N 307.310 -0.138 0 40 DBAB CNC(=O)c1cnn(CC2CCN([C@@H]3COC[C@@H]3O)CC2)c1 257210757 BWAYFNQZFHFFDL-KGLIPLIRSA-N 308.382 -0.286 0 40 DBAB CC(=O)NCC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1 257335971 YMPYKACVDGIMPA-ZDUSSCGKSA-N 319.352 -0.183 0 40 DBAB CNC(=O)[C@@]12CCOC[C@H]1CN(C(=O)c1cnn(C)c1C)C2 1551414025 WSTLVIBHTLHPCN-IAQYHMDHSA-N 306.366 -0.047 0 40 DBAB COCCNC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O 11990479 SSMAKCDSRSOYRM-UHFFFAOYSA-N 324.362 -0.372 0 40 DBAB CC(=O)NCCNC(=O)CN1CCN(C(=O)C2CCCC2)CC1 29662229 ITCCXYOZXKHAKW-UHFFFAOYSA-N 324.425 -0.427 0 40 DBAB NC(=O)C(NC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)C(N)=O 29733405 LGLVVSVIFFILMK-WDSKDSINSA-N 310.276 -0.254 0 40 DBAB CCCNC(=O)Cn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C 36693417 OJHUXXJDBIKUPQ-UHFFFAOYSA-N 322.369 -0.229 0 40 DBAB O=C(Cn1ccccc1=O)N1CCC[C@@H](N2CCNC2=O)C1 71841773 GUSDUVYYHJUBMJ-GFCCVEGCSA-N 304.350 -0.136 0 40 DBAB COCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2S(C)(=O)=O)O1 96187241 WGMQOIXYLKTORT-GMTAPVOTSA-N 306.384 -0.670 0 40 DBAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CO)CO 218134614 VNKMRQMIRYSZKM-VXGBXAGGSA-N 300.332 -0.103 0 40 DBAB CNC(=O)C[C@]1(COC)CN(C(=O)c2c[nH]nc2C)CCO1 585276130 MHPJJCDFJDFZOZ-CQSZACIVSA-N 310.354 -0.288 0 40 DBAB CCNC(=O)CN1CCN([C@@H](C(N)=O)c2ccccc2)CC1 29672980 ALKMOOFJQDAXIZ-OAHLLOKOSA-N 304.394 -0.033 0 40 DBAB O=C(COCC1CC1)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 69481526 XVQBIRRBDQQONW-OLZOCXBDSA-N 316.423 -0.209 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H](C)NC(C)=O)CC1 69870711 HJQBYPHEKGXFPY-DGCLKSJQSA-N 301.387 -0.947 0 40 DBAB CCc1n[nH]c([C@H]2CN(CCNS(=O)(=O)CC)CCO2)n1 83830130 PPSLZSLXASTNFA-SNVBAGLBSA-N 317.415 -0.320 0 40 DBAB CCOC(=O)[C@@](C)(O)CNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 95941943 NYRNOXRTNRCZDY-UMNHJUIQSA-N 324.399 -0.756 0 40 DBAB NC(=O)C1CCN(C(=O)c2cc(N3CCOCC3)ncn2)CC1 244909717 ASMRUOFJJQSARH-UHFFFAOYSA-N 319.365 -0.349 0 40 DBAB CS(=O)(=O)N1CCC[C@@]12CCN(Cc1cc[nH]n1)C[C@@H]2O 257239285 HORDHIGCTSBICJ-STQMWFEESA-N 314.411 -0.230 0 40 DBAB O=S(=O)(N[C@@H]1CCCN(C[C@@H]2COCCO2)C1)C1CC1 1889122689 QKYKBMAYQBJASH-VXGBXAGGSA-N 304.412 -0.052 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1cnn(C)c1)CCO2 2037984572 GCZCWJRZQZLVAX-AWEZNQCLSA-N 308.338 -0.880 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1ccnn1C)CCO2 2037984693 KQFCBDRWAIIDIS-AWEZNQCLSA-N 308.338 -0.880 0 40 DBAB CCC(CC)C(=O)N[C@H]1CO[C@@H]2[C@H](OCC(N)=O)CO[C@H]12 4222743 DSKJFOSPRWFOJI-XKAARJIMSA-N 300.355 -0.425 0 40 DBAB biogenic,in-vitro O=c1[nH]c(=O)c2ncn(S(=O)(=O)Cc3ccccc3)c2[nH]1 5900560 WCGDIMQVUQCDOV-UHFFFAOYSA-N 306.303 -0.209 0 40 DBAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C)CC2)N[C@H]1c1ccco1 19818128 IBVCFWSBQAFPDR-RYUDHWBXSA-N 320.349 -0.157 0 40 DBAB C[C@H](O)CN(CCN1CCN(C[C@@H](C)O)CC1)C[C@@H](C)O 19894056 CVGZYBYVLMNLGK-KFWWJZLASA-N 303.447 -0.952 0 40 DBAB CNC(=O)[C@H]1CCCN1S(=O)(=O)N1CCC(C(=O)O)CC1 37838946 WKBMHJBQEADOLI-SNVBAGLBSA-N 319.383 -0.762 0 40 DBAB NC(=O)NC(=O)CCN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 54374078 JBWHRLJEBGJOIS-OAHLLOKOSA-N 316.317 -0.035 0 40 DBAB Cn1c(=O)oc2ccc(C(=O)N3CCO[C@@](C)(C(N)=O)C3)cc21 72379901 UBBVSXSZLBKCNO-OAHLLOKOSA-N 319.317 -0.152 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1 90583855 ABRYGPCWZLRMAR-UHFFFAOYSA-N 314.367 -0.617 0 40 DBAB CC(C)N1CCC[C@H](N2CCN(S(C)(=O)=O)CC2)C1=O 95407270 XDEJPBBUXFCNRR-LBPRGKRZSA-N 303.428 -0.037 0 40 DBAB COCCNC(=O)C[C@@H]1COC[C@H]2CN(C(=O)COC)C[C@@H]12 96057203 FVHPDZWEVJTJCR-UPJWGTAASA-N 314.382 -0.494 0 40 DBAB COCCNC(=O)[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2 96206309 AKKMEMSDOOFTRP-UKRRQHHQSA-N 308.382 -0.369 0 40 DBAB C[C@@]1(C(=O)N2CCSCC2)CN(S(C)(=O)=O)CCO1 257217017 CXCXDKXDGRTKSW-NSHDSACASA-N 308.425 -0.388 0 40 DBAB Cn1cnc(S(=O)(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)c1 257289374 PYHYVKNVGAOBLK-JQWIXIFHSA-N 301.368 -0.275 0 40 DBAB O[C@@H]1CO[C@@H](Nc2ccc(Br)cn2)[C@H](O)[C@@H]1O 36556708 PKHBYYXDXDIPJE-PEBGCTIMSA-N 305.128 -0.305 0 40 DBAB Cc1n[nH]c(=O)c(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1C 71818685 QDDIEZYIWRMIRI-UHFFFAOYSA-N 319.321 -0.799 0 40 DBAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2CCOCC2)n(C)n1 71921299 RBFWHPPGCXAWKM-LLVKDONJSA-N 310.354 -0.069 0 40 DBAB CCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC)N(C(C)C)[C@@H]2C1 96054244 LATMCNSLGMRDHD-SDDRHHMPSA-N 303.428 -0.135 0 40 DBAB O=C(CC[C@H]1NC(=O)NC1=O)NCCCn1ccccc1=O 97756298 QCCNSKOMAMLNAJ-SNVBAGLBSA-N 306.322 -0.657 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C[C@H]3[C@H](O)[C@@H]2O)cc1 100869889 SILMRXCWZDWYNF-QXMWZZNTSA-N 317.297 -0.138 0 40 DBAB Cc1cnn(C[C@@H]2CN(C[C@@H](O)CN3CCOCC3)CCO2)c1 106666366 NIQDNBJNCHHEEH-HOTGVXAUSA-N 324.425 -0.415 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)c1 257200427 ADGRUSXEXNZNRF-VIFPVBQESA-N 324.366 -0.232 0 40 DBAB Cc1sc(=O)n(CCC(=O)N[C@H]2CCC(=O)NC2=O)c1C 333334947 ZFPQYECRMOBNJJ-VIFPVBQESA-N 311.363 -0.162 0 40 DBAB CO[C@H]1[C@H](CNC(=O)CN2CCOCC2)COC[C@H]1OC 1615130496 QOKPNSWRGGZJHU-BZPMIXESSA-N 302.371 -0.889 0 40 DBAB CC(=O)Oc1c2c(C)n[nH]c2nc2c1c(=O)n(C)c(=O)n2C 108505 IBEPKOKEPSZDIV-UHFFFAOYSA-N 303.278 -0.258 0 40 DBAB CN1C(=O)C(=O)N(CN2CCN(c3ccccc3O)CC2)C1=O 12536864 IXGDFZKYVONTEG-UHFFFAOYSA-N 318.333 -0.108 0 40 DBAB COCCNC(=O)CNC(=O)C(=O)Nc1ccc2[nH]ccc2c1 13692744 JNPXKNWZCGDHCH-UHFFFAOYSA-N 318.333 -0.015 0 40 DBAB NC(=O)[C@H]1CN(Cn2nc(-c3cccs3)oc2=O)CCO1 50926263 FYYGOFLWLVPJKX-MRVPVSSYSA-N 310.335 -0.292 0 40 DBAB CSCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 58404917 KMGBKHOMHCRWNA-UHFFFAOYSA-N 323.440 -0.929 0 40 DBAB NC(=O)C(NC(=O)CCCOc1ccc(F)cc1F)C(N)=O 71835233 PZMATJYCRIIKNE-UHFFFAOYSA-N 315.276 -0.421 0 40 DBAB CS(=O)(=O)CCN1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 95402734 RFKCGGDLIGSGBI-SECBINFHSA-N 300.384 -0.267 0 40 DBAB O=CNCCCCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21 217401643 LCZSVMHECCXPLZ-WDEREUQCSA-N 303.384 -0.516 0 40 DBAB O=C(O)c1ccc(NCCO)c(S(=O)(=O)NCCCO)c1 217461447 KVGDNTYCCQRDPT-UHFFFAOYSA-N 318.351 -0.550 0 40 DBAB CN1CCN(C[C@]2(O)CCN(C(=O)c3cnn(C)c3)C2)CC1 257307766 TUAGUIKOKSHNHG-OAHLLOKOSA-N 307.398 -0.756 0 40 DBAB CCOCC(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C 306125963 DHKVVDWDHVRFMQ-GFCCVEGCSA-N 314.382 -0.255 0 40 DBAB CC(C)[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 2130707 ZNMIXAAOVBPWSK-LBPRGKRZSA-N 319.317 -0.085 0 40 DBAB biogenic NC(=O)[C@@H]1CCCN(C(=O)Cn2nnc3ccccc3c2=O)C1 27240836 WJVZEODWYWKCCW-SNVBAGLBSA-N 315.333 -0.485 0 40 DBAB CCN(CC(=O)NC)C(=O)Cn1cnc2ccccc2c1=O 41444605 QGXITWAQIMKJSV-UHFFFAOYSA-N 302.334 -0.009 0 40 DBAB Cc1nnc2n1CCN(CC(=O)N1CCCC[C@H]1C(N)=O)C2 71871918 BFBQIAADZOXNJD-NSHDSACASA-N 306.370 -0.731 0 40 DBAB CC(=O)NCCNC(=O)CN1CCCC[C@@H]1Cn1cccn1 71875225 ZCJRAMJNKBNUCM-CQSZACIVSA-N 307.398 -0.010 0 40 DBAB CC(C)N1CCN(C(=O)c2cnc(N(C)C)nc2)C[C@@H]1C(N)=O 72350972 UXFHKPPKMHFFNI-GFCCVEGCSA-N 320.397 -0.437 0 40 DBAB COCc1nc(N(C)C)ncc1C(=O)NCCN1CCOCC1 94992717 MTVIPNXVLFBXHE-UHFFFAOYSA-N 323.397 -0.249 0 40 DBAB Nn1c(CO)nnc1SCC(=O)NCC(=O)c1ccccc1 96191823 XQNSAAJDEWTYHF-UHFFFAOYSA-N 321.362 -0.425 0 40 DBAB CN([C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O)S(=O)(=O)c1cn[nH]c1 257232402 GKSOVKFBUGWSMT-IJLUTSLNSA-N 311.367 -0.009 0 40 DBAB Cc1nc(C)n(CC(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)n1 257235130 GWPDSOCNQUHTBX-GFCCVEGCSA-N 308.386 -0.699 0 40 DBAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)NCCO 408551850 JHALCLVDHRIDFL-SNVBAGLBSA-N 316.379 -0.221 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CN(C)C2CCCC2)[C@@H]1O 643585427 JOFAVBMVFSDPTQ-KYOSRNDESA-N 300.399 -0.001 0 40 DBAB CCN1CCO[C@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@H]2C1 1565550569 DNGGQTGUWBXTEK-STQMWFEESA-N 318.439 -0.010 0 40 DBAB CCN1CCN(C(=O)NC[C@@H](O)CCSC)C(=O)C1=O 1775967555 WNOHKSWUIKXFPA-VIFPVBQESA-N 303.384 -0.499 0 40 DBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cnn(C)c2)C1 2055771601 LFNJJZCISUZGDE-HNNXBMFYSA-N 316.365 -0.006 0 40 DBAB O=C1CC(=O)N(CN2C(=O)CC(=O)N=C2S)C(S)=N1 5413087 XFEASWYSFYJUSH-UHFFFAOYSA-N 300.321 -0.967 0 40 DBAB CN(C)c1nc(N(C)C)nc(-n2cnc(SCC(N)=O)n2)n1 25496009 HGFYOZJZXICBBR-UHFFFAOYSA-N 323.386 -0.838 0 40 DBAB C[C@H](NC(=O)NC(C(N)=O)C(N)=O)[C@H]1C[C@@H]1c1ccccc1 71823346 CJDZZPMTOMURDY-JMJZKYOTSA-N 304.350 -0.183 0 40 DBAB CC[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@@H]1N(C)C 101320339 AXDZEDMQCUPLHL-PWSUYJOCSA-N 318.381 -0.130 0 40 DBAB CS(=O)(=O)N1CCC[C@@]12CCN(c1ncccn1)C[C@@H]2O 257233229 GOIOHBROYDBGLR-AAEUAGOBSA-N 312.395 -0.158 0 40 DBAB C[C@H]1CCN(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C1 547870599 YXQCBKJMRJVPJP-WPRPVWTQSA-N 302.356 -0.418 0 40 DBAB CCn1c(=O)c2c(nc(SCC(=O)NC)n2C)n(C)c1=O 887148 UVIKUSJHPTVFRY-UHFFFAOYSA-N 311.367 -0.708 0 40 DBAB C[C@H](O)CNC(=O)NCCc1ccc(S(N)(=O)=O)cc1 47674815 JDWZSSKRTGIMAK-VIFPVBQESA-N 301.368 -0.444 0 40 DBAB C[C@@]1(C(=O)O)CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C1 62913950 CPAQRILIAFMWJM-ZWNOBZJWSA-N 318.395 -0.019 0 40 DBAB O=C(CN1CCC[C@@H]1Cn1cncn1)N[C@@H]1CCCCNC1=O 69511885 NVSNBIJDJFUVIP-CHWSQXEVSA-N 320.397 -0.473 0 40 DBAB Cc1c(C(=O)NCc2nc[nH]n2)cnn1[C@@H]1CCS(=O)(=O)C1 95955824 FRTFULUSEHJHAK-SECBINFHSA-N 324.366 -0.401 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(c3ccccn3)C[C@H]21 96246337 JIKXMEOLDIWRGS-VXGBXAGGSA-N 304.350 -0.414 0 40 DBAB CCN1C(=O)[C@H](NC(=O)C(=O)NCCOC)c2ccccc21 101453849 UGEIOOKGYDWORI-GFCCVEGCSA-N 305.334 -0.027 0 40 DBAB COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cnn1C 102596004 TXBDLQIHDAPXIX-ZYUZMQFOSA-N 305.290 -0.127 0 40 DBAB Cc1ccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)c(=O)n1C 257214210 CLAVSFYUHCSYIH-NWDGAFQWSA-N 305.334 -0.577 0 40 DBAB CC(=O)N[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)C[C@H]1O 257279480 OGWHQDKHKYPOQQ-RKDXNWHRSA-N 320.271 -0.390 0 40 DBAB CNC(=O)[C@@H]1CN(C2CCOCC2)CCN(S(C)(=O)=O)C1 257326134 WVYXUZKDZMFCOK-LLVKDONJSA-N 319.427 -0.895 0 40 DBAB C[C@]1(C(=O)NCCN2CCCC2)CN(S(C)(=O)=O)CCO1 257344441 ZXFHDLFFXQFYJV-CYBMUJFWSA-N 319.427 -0.751 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CC[C@H](Oc2ncc(F)cn2)C1 390829215 XLKDVVILMFLIAP-JTQLQIEISA-N 322.296 -0.256 0 40 DBAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)c1ccno1)C2 604381916 VCKMPFZPNDQFAY-GFCCVEGCSA-N 320.349 -0.568 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N[C@@H]1CCc2onc(CN3CCOCC3)c2C1 2055734894 WDEYCTKDYYIATD-SNVBAGLBSA-N 315.395 -0.087 0 40 DBAB COc1ccc(C(=O)NCC(=O)N2CCNC(=O)C2)cc1OC 7016253 GYCCGBMHNCQHRF-UHFFFAOYSA-N 321.333 -0.608 0 40 DBAB O[C@H]1[C@H](NCc2ccncc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCOCC1 12484038 RCXMXLJCXLGFHQ-DGXTUMSLSA-N 321.377 -0.643 0 40 DBAB biogenic,in-vitro C[C@H](O)[C@H]1NC(=O)[C@H]2CN(C(=O)c3cccs3)CCN2C1=O 14540386 LIAKQXHUFDGDBO-IQJOONFLSA-N 323.374 -0.720 0 40 DBAB NC(=O)[C@@H]1CC(C(=O)N2CCOCC2)=NN1c1ccccc1 29434170 OKDZKOYQIUPUDJ-ZDUSSCGKSA-N 302.334 -0.035 0 40 DBAB CC(C)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 51768540 QQIGEQXALHTOCG-UHFFFAOYSA-N 304.460 -0.248 0 40 DBAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCN1CCOCC1 69416426 HGJDNNHXWDFVOO-GFCCVEGCSA-N 319.427 -0.751 0 40 DBAB COc1nn(C)cc1C(=O)N1CCOC[C@@H]1CN(C)CCO 85470132 GGQHZUBYSPPKIF-NSHDSACASA-N 312.370 -0.806 0 40 DBAB CC(=O)N1CCN(c2c(NCCCN(C)C)c(=O)c2=O)CC1 101704307 LOTDJXMTXMLDKX-UHFFFAOYSA-N 308.382 -0.685 0 40 DBAB C[C@]1(C(=O)NCc2ccncc2)CN(S(C)(=O)=O)CCO1 257336016 YMUVWYRENXNESH-CYBMUJFWSA-N 313.379 -0.252 0 40 DBAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCOCC1 3554410 RWBHUYYSVIBPPU-JTQLQIEISA-N 323.374 -0.028 0 40 DBAB Cc1nn(C)c(C)c1C(=O)C(=O)O[C@H](C)C(=O)N1CCNC1=O 10220042 NPHZFDAQTYVXMM-SECBINFHSA-N 322.321 -0.297 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1ccc(-n2cncn2)cc1 40497490 MDQWJVJVEILYND-UHFFFAOYSA-N 323.378 -0.064 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCC[C@H](n2cncn2)C1 72272236 DLMRCJKUUKHHTQ-JTQLQIEISA-N 301.372 -0.619 0 40 DBAB CC(=O)N1CCOC[C@@]2(CN(Cc3cnn(C)c3)CCO2)C1 96229531 WKMMBZZWGCPEAE-OAHLLOKOSA-N 308.382 -0.130 0 40 DBAB CC(=O)N1CCN(Cc2cnn(C)c2)C[C@@]2(CC(=O)N(C)C2)C1 97952734 OPMGLFOEMFURBI-INIZCTEOSA-N 319.409 -0.067 0 40 DBAB COCCNC(=O)[C@H]1CN(C(=O)CSC)Cc2ccnn21 575406222 WDNBQWQXLHBQCR-LLVKDONJSA-N 312.395 -0.108 0 40 DBAB Nc1nnc(CCN(CCc2nnc(N)s2)[N+](=O)[O-])s1 2186894 GHHVLBMDRYEKAN-UHFFFAOYSA-N 316.372 -0.167 0 40 DBAB CC(=O)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C 5148039 MQHHCSGAIYCYDB-SECBINFHSA-N 318.337 -0.220 0 40 DBAB CNC(=O)c1nc[nH]c1-n1cc(C(=S)N2CCOCC2)nn1 5799947 BZNKMRKXCBEHMV-UHFFFAOYSA-N 321.366 -0.642 0 40 DBAB CCOC(=O)c1cnc(SCC(=O)NC(=O)NC)nc1N 19796951 QDJADPZHRWXVPN-UHFFFAOYSA-N 313.339 -0.217 0 40 DBAB Cc1noc([C@@H](C)N2CCN(S(=O)(=O)N(C)C)CC2)n1 32804195 ZDYTYNGDBQNNAJ-SECBINFHSA-N 303.388 -0.137 0 40 DBAB COc1ccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)NC(=O)[C@@H]32)c(OC)c1 106210135 IESSVKQDVYHAIA-BJDJZHNGSA-N 320.301 -0.310 0 40 DBAB CN1C(=O)CO[C@@H]2CCN(C(=O)CCCn3cncn3)C[C@@H]21 257309883 UCUAEZCSWVLGFA-NWDGAFQWSA-N 307.354 -0.484 0 40 DBAB Cn1c(O)nc2cc(C(=O)NCCCS(N)(=O)=O)ccc21 517946567 YBWCLZAWYLQLSU-UHFFFAOYSA-N 312.351 -0.313 0 40 DBAB NC(=O)Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)CCC3 6759120 SVGZDEYCBMPSDB-UHFFFAOYSA-N 323.330 -0.717 0 40 DBAB Cn1cc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cn1 25307197 MCARNQWYAJMPBK-UHFFFAOYSA-N 307.335 -0.144 0 40 DBAB CCN(CC)C(=O)N1CCN(CC(=O)NCCOC)CC1 30968408 LZYGZEXWFQDIIG-UHFFFAOYSA-N 300.403 -0.172 0 40 DBAB Cc1nn(C)c(N2CCOCC2)c1CNCc1nncn1C 58392199 AOUNDZHIRGOKBY-UHFFFAOYSA-N 305.386 -0.017 0 40 DBAB COCCOCCOCCOCCOCCOCC(=O)O 60215744 WJNNCBSSWKTIHI-UHFFFAOYSA-N 310.343 -0.200 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](n3cccn3)C2)c1=O 69432787 MNZBNJADSRVIDG-GFCCVEGCSA-N 317.349 -0.393 0 40 DBAB CC(C)(O)CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 69877382 YALCKXSWKAZUCN-LLVKDONJSA-N 304.412 -0.664 0 40 DBAB CNC(=O)[C@@H]1CCCN1C(=O)CN[C@@H]1CCc2nc(C)nn2C1 75133385 DINAGVHIPWOVMA-NEPJUHHUSA-N 320.397 -0.772 0 40 DBAB CS(=O)(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCO2)C1 247543937 TWRYRTNWNPDPSR-JTQLQIEISA-N 300.340 -0.637 0 40 DBAB CN(C)CCCO[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 4175652 YXBQLONCIPUQKO-OBPIAQAESA-N 305.371 -0.447 0 40 DBAB in-man C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 5055871 VIYGWMMMFNJHMP-UWVGGRQHSA-N 315.395 -0.249 0 40 DBAB CCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 6010965 WPNKZDHJUFWCQU-UHFFFAOYSA-N 314.363 -0.054 0 40 DBAB C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCO 12321056 UIBACQYALDTIDB-VIFPVBQESA-N 318.333 -0.921 0 40 DBAB O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCOCC1 24204600 AXKFMPSVWYESSX-UHFFFAOYSA-N 313.379 -0.061 0 40 DBAB CN(Cc1cc(=O)n(C)c(=O)n1C)S(=O)(=O)c1ccccc1 44895942 GTGMSRJJMRUYGV-UHFFFAOYSA-N 323.374 -0.095 0 40 DBAB CNC(=O)NC(=O)CN1CCC(NC(=O)c2ccoc2)CC1 58263872 RZAVHILPSRLCPL-UHFFFAOYSA-N 308.338 -0.071 0 40 DBAB Cn1nc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)ccc1=O 71864093 FUTJZBXDIGAXCT-CYBMUJFWSA-N 322.409 -0.055 0 40 DBAB Cc1nn(C)c(C)c1CNc1c(N2CCN(C)CC2)c(=O)c1=O 101675651 RBWNJKKMGRQUAJ-UHFFFAOYSA-N 317.393 -0.003 0 40 DBAB CC[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCN1C[C@H](C)O 108089277 KUPPDTHKGARVGA-RYUDHWBXSA-N 310.398 -0.102 0 40 DBAB O=C(NCCN1Cc2ccccc2OCC1=O)c1c[nH]c(=O)[nH]1 238879458 OWTOQYXZFUHSGG-UHFFFAOYSA-N 316.317 -0.146 0 40 DBAB Cc1cnc([C@H]2COCCN2C(=O)CNS(C)(=O)=O)[nH]1 585181460 PWOAMJOUDGMAIN-SECBINFHSA-N 302.356 -0.833 0 40 DBAB COc1cc(N2CCN(C(=O)c3cn(C)nn3)CC2=O)ccn1 1776007834 GXFWLYRFNPUDBN-UHFFFAOYSA-N 316.321 -0.292 0 40 DBAB CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccc1 20465740 GDMVIMIOMUSDDT-LTIDMASMSA-N 322.405 -0.214 0 40 DBAB biogenic,in-vitro COCCNC(=O)c1cnn([C@H]2CCS(=O)(=O)C2)c1C 49658010 SIERBMQKZPKPKA-JTQLQIEISA-N 301.368 -0.073 0 40 DBAB CCOC(=O)[C@H]1CCCN1S(=O)(=O)N(C)Cc1nc[nH]n1 80528270 HRKXZUHTXURSFN-SECBINFHSA-N 317.371 -0.491 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)Cc3ccsc3)C2)CN1C 248083378 QUDVWVGLDXAQMC-LBPRGKRZSA-N 323.418 -0.052 0 40 DBAB Cc1cn(C)c([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1 257333664 YCMWYNXMHPVVGR-LLVKDONJSA-N 314.411 -0.016 0 40 DBAB O=C(NCC1CC1)[C@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]1O2 1565554942 LKLDKVRCJDXAIW-DMTXQYTPSA-N 308.378 -0.101 0 40 DBAB Cc1cc(CN(C)C(=O)C2CCN(S(N)(=O)=O)CC2)no1 25138880 MPGPKXVPVWYAGX-UHFFFAOYSA-N 316.383 -0.143 0 40 DBAB COc1ccc(CN2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)cc1 67897666 LHBQZCPSJUVPRG-KGLIPLIRSA-N 319.361 -0.408 0 40 DBAB biogenic,in-vitro O=C(NCCCn1ccnc1)C1CN(S(=O)(=O)C2CC2)C1 70818284 STZXUISLLHXYFW-UHFFFAOYSA-N 312.395 -0.187 0 40 DBAB CCN1N=C(C(=O)N2CCN(C[C@@H](C)O)[C@@H](C)C2)CCC1=O 95401942 YLTZGGLDSORVCL-NWDGAFQWSA-N 310.398 -0.102 0 40 DBAB CC(C)NS(=O)(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1 907252332 CCXJDPKHPPWPEI-BQBZGAKWSA-N 303.306 -0.175 0 40 DBAB O=C(O)CC[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2)C(=O)O 16137522 ZXTLNMAEGGXBMW-MXHPPYTASA-N 311.290 -0.057 0 40 DBAB CC(=O)NCC(=O)NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1 96069318 JAICRYIEJOLDRU-LLVKDONJSA-N 319.321 -0.311 0 40 DBAB CCn1ncc(S(=O)(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1C 257254972 KFOCYANBKCVDKF-CKYFFXLPSA-N 303.384 -0.236 0 40 DBAB Cn1ccc(C(=O)NC[C@@]2(O)CCN(c3ncccn3)C2)n1 257324956 WQXFKWXIVYCYSZ-AWEZNQCLSA-N 302.338 -0.419 0 40 DBAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1 3201337 ZHGRWRHFXFHHCV-WRWORJQWSA-N 316.335 -0.243 0 40 DBAB Cn1cccc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 8705904 BPXQDTUFXMQOSI-UHFFFAOYSA-N 320.305 -0.956 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)NCCn2ccnc2)C1 65433919 QCIFEEVSYQILBJ-NSHDSACASA-N 315.399 -0.394 0 40 DBAB C[C@@H]1C[C@H](N2CCN(c3ccc4nncn4n3)CC2)C(=O)O1 69895229 HIYOSGWWRKBDRV-MNOVXSKESA-N 302.338 -0.050 0 40 DBAB CC(C)c1nc2n(n1)C[C@H](NC[C@@H](O)CN1CCOCC1)CC2 71876952 XWDFQCNKIXGPPK-ZIAGYGMSSA-N 323.441 -0.001 0 40 DBAB COCCn1nc(C(=O)N2C[C@H](C)[C@@H](N(C)C)C2)ccc1=O 78895444 KWFJZINSIUSYCE-AAEUAGOBSA-N 308.382 -0.088 0 40 DBAB CS(=O)(=O)N1CCc2c(C(=O)N3CCOCC3)n[nH]c2C1 96066657 GSXKXVCHDSDMPJ-UHFFFAOYSA-N 314.367 -0.800 0 40 DBAB NC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCOCC1 257212371 CDBWHHPSGVGNIZ-MQYQWHSLSA-N 322.365 -0.669 0 40 DBAB C[C@@]1(O)CN(C(=O)c2cc[nH]n2)CC[C@H]1n1ccc(O)nc1=O 257298230 RKSZTUXVJOULDX-QMTHXVAHSA-N 319.321 -0.490 0 40 DBAB Nc1no[n+]([O-])c1C(=O)NC[C@H](CC(=O)O)c1ccccc1 4694695 RKWIVQIJVHDWRA-VIFPVBQESA-N 306.278 -0.122 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cnccn2)C1 29793618 PGJBZCLSQVWQEH-RYUDHWBXSA-N 324.406 -0.004 0 40 DBAB Cn1cnc(S(=O)(=O)NCCN2CCOCC2)c1Cl 35186383 LAVHRCMBYFFGTJ-UHFFFAOYSA-N 308.791 -0.316 0 40 DBAB CNC(=O)CCS(=O)(=O)Cc1nnnn1-c1ccccc1 40528644 YFUKDBQQHZTSSD-UHFFFAOYSA-N 309.351 -0.287 0 40 DBAB CC(=O)N[C@@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)C1 65404151 YTQXZPZDMLNKRY-SNVBAGLBSA-N 304.354 -0.243 0 40 DBAB Cc1nc(CN(C)[C@H]2CCN(CC(=O)N3CCOCC3)C2)no1 95961624 UHPYKMHEVDMPTD-ZDUSSCGKSA-N 323.397 -0.257 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96072323 GUHJWKXNQBFADR-HUBLWGQQSA-N 312.366 -0.312 0 40 DBAB CN(C)C(=O)CN1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]21 96248693 OEEXRWLNSBQMFC-NEPJUHHUSA-N 309.345 -0.407 0 40 DBAB Cn1ccnc1CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 101629344 NDJRUMJVWJLJOH-UHFFFAOYSA-N 306.351 -0.014 0 40 DBAB Cc1nccn1CC(=O)N1CC[C@](O)(CN2CCOCC2)C1 257327201 XAKYXWSWNYLFCB-HNNXBMFYSA-N 308.382 -0.513 0 40 DBAB O=C(NCCc1ccccn1)C(=O)NCCN1CCOCC1 408707319 MYAUJYMJBYTXSU-UHFFFAOYSA-N 306.366 -0.811 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)cc1C(N)=O 575605397 FEFJJCUDEFDPML-DTWKUNHWSA-N 312.347 -0.044 0 40 DBAB CCCn1cnc2c1c(=O)n(C[C@@]1(O)CCCOC1)c(=O)n2C 656699772 GOEZUZKOYGFIKZ-HNNXBMFYSA-N 322.365 -0.152 0 40 DBAB Nc1cc(N)nc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1 5493846 KVIZDZHGMZUXQN-LURJTMIESA-N 317.396 -0.964 0 40 DBAB C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N(C)Cc1ccco1 8761821 ZJRCGDARPHAUAJ-SECBINFHSA-N 320.349 -0.038 0 40 DBAB OC[C@H]1O[C@@H](OC/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 13514686 CNNXMGXBAZQZDE-HHMSBIESSA-N 312.318 -0.778 0 40 DBAB biogenic,in-vitro Cn1c(CN2C(=O)NC3(CCCCC3)C2=O)cc(=O)n(C)c1=O 44892833 HIEGZNWBLKSPHB-UHFFFAOYSA-N 320.349 -0.161 0 40 DBAB CC(C)OCCN1CCN(C(=O)CN2C(=O)CCC2=O)CC1 69537654 JFPNWMHREYZGKV-UHFFFAOYSA-N 311.382 -0.295 0 40 DBAB C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H](n2cccn2)C1 69598283 HADFZXNJLDOSKH-WDEREUQCSA-N 300.384 -0.016 0 40 DBAB CC[C@]1(C)NC(=O)N(NC(=O)CNCCn2cc(C)cn2)C1=O 72253094 DTSYZASYYWENSH-AWEZNQCLSA-N 322.369 -0.467 0 40 DBAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1cnn([C@@H]2CCOC2)c1 96123018 RVNIEQDGWWBBHM-LLVKDONJSA-N 319.321 -0.277 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cscn2)C[C@@H](C(N)=O)C1 257327993 XDSGGQQCIPCAPX-SECBINFHSA-N 318.424 -0.678 0 40 DBAB CS(=O)(=O)N1CCN(Cc2ccccc2)C[C@@H](C(N)=O)C1 257336465 YONXKRCQQHCSIX-CYBMUJFWSA-N 311.407 -0.135 0 40 DBAB Cc1nn(CCO)c(N)c1[C@]1(O)C(=O)N(C)c2ccccc21 6848245 AXXDPFDDXRBGFN-HNNXBMFYSA-N 302.334 -0.022 0 40 DBAB CS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCNC1=O 21839336 UDIGLADUFYSZCD-UHFFFAOYSA-N 322.346 -0.008 0 40 DBAB C[C@H]1CN(CCNS(=O)(=O)c2cnn(C)c2)C[C@H](C)O1 44937148 MZLKLHYGNZVRLQ-QWRGUYRKSA-N 302.400 -0.192 0 40 DBAB CN(C)C(=O)CCNC(=O)Cn1nnc(-c2ccccc2)n1 58281181 GLXAEGUDDBSRLI-UHFFFAOYSA-N 302.338 -0.065 0 40 DBAB O=C1CC[C@H](C(=O)NCc2cccnc2N2CCOCC2)N1 65430263 AEGBEGDVLGXDQG-GFCCVEGCSA-N 304.350 -0.187 0 40 DBAB Cc1nccn1CC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1 257320963 VZMXDMHNXMRBPA-HNNXBMFYSA-N 316.365 -0.261 0 40 DBAB COCCN1C(=O)CO[C@H]2CN(C(=O)c3ncoc3C)C[C@@H]21 257321857 WDOUNFGYOXMKLQ-QWRGUYRKSA-N 309.322 -0.319 0 40 DBAB Cc1cn(C)c([C@H]2CN(C(=O)CN3C(=O)CNC3=O)CCO2)n1 257324107 WNEYUMFLRNXQBU-SNVBAGLBSA-N 321.337 -0.820 0 40 DBAB CCN1CCn2nnc(CNC(=O)CN(C)C(C)C)c2C1=O 2055747115 JSRLEUNLKHWGQL-UHFFFAOYSA-N 308.386 -0.290 0 40 DBAB O[C@@H]1COC[C@H]1N1CCN(c2ccc(-n3cccn3)nn2)CC1 2087122917 AHYIRQBYCGBFBB-CHWSQXEVSA-N 316.365 -0.456 0 40 DBAB NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](NC(=O)C3CCCCC3)CO[C@H]12 6131153 LERFACVREXZGQL-OIMNJJJWSA-N 312.366 -0.280 0 40 DBAB biogenic,in-vitro CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)NC(=O)[C@@H]12 6296272 AMADNQDNEVNUMM-DZLLMUEISA-N 309.274 -0.575 0 40 DBAB O=c1cc(CO)oc2c1OCN([C@H]1CCS(=O)(=O)C1)C2 19880764 JNKNMXRISCPVSQ-QMMMGPOBSA-N 301.320 -0.529 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1 53891448 LMMQZSFVIVYVAV-SECBINFHSA-N 300.318 -0.201 0 40 DBAB CC(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCC3)C2=O)CC1 79495172 FHLNQDKTVVGAQP-UHFFFAOYSA-N 321.377 -0.004 0 40 DBAB CCN1C[C@@]2(CC1=O)CN(C(C)=O)CCN(S(C)(=O)=O)C2 96262127 LPKKHLNXRNEDRF-ZDUSSCGKSA-N 317.411 -0.651 0 40 DBAB CNC(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)NC)CC2)O1 96263043 VHRMIAWFNBWBCD-SNVBAGLBSA-N 307.354 -0.342 0 40 DBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 100639089 GLYIGPIRTZGEDL-QWRGUYRKSA-N 315.285 -0.121 0 40 DBAB O=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)c1cc[nH]n1 257239764 HQRRHMAFAKULFQ-AWEZNQCLSA-N 302.338 -0.039 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)CCc2cc(OC)no2)C1 257270940 MWGHPBHJGDUGBW-NSHDSACASA-N 324.381 -0.248 0 40 DBAB COCCN1CCC[C@@]2(C1)CN(CCS(C)(=O)=O)C2=O 585099476 MDYKRGWZYVSVFA-CYBMUJFWSA-N 304.412 -0.398 0 40 DBAB O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)NCc1ccco1 40268112 VNNHONSFZDIRMZ-SECBINFHSA-N 315.351 -0.618 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(CC(=O)NC[C@@H]2CCCO2)C1 66664853 MWXVICWREUQILU-NEPJUHHUSA-N 319.427 -0.705 0 40 DBAB CCN1CCN(C(=O)[C@@H](C)N2CCN(C[C@@H](C)O)CC2)CC1 69697317 PZULIVSWYARSAI-HUUCEWRRSA-N 312.458 -0.463 0 40 DBAB CNC(=O)NC(C)(C)C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1 76052254 UOSWQEKMGDKRFD-VXGBXAGGSA-N 312.414 -0.127 0 40 DBAB COC(=O)/C=c1/s/c(=C\C(=O)Nc2ccc(F)cc2)[nH]c1=O 101390334 JEFHYPKZQPRDDT-NGSBCVAZSA-N 322.317 -0.052 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccnc2)[C@@H](C(=O)N(C)C)C1 257263735 LREWPXGNVGSILD-CYBMUJFWSA-N 304.350 -0.157 0 40 DBAB Cc1cn(C)c([C@@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 257276626 NUNPJWXHYNLXEB-JTQLQIEISA-N 316.383 -0.822 0 40 DBAB Cn1c(=O)c2ncn(CCc3nnc(S)o3)c2n(C)c1=O 685936361 SRLAKZRZNZPOLN-UHFFFAOYSA-N 308.323 -0.652 0 40 DBAB CC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(C)=O)C[C@H]2CN1CC1CC1 2332241998 IIMFGHALFBSINI-KKUMJFAQSA-N 322.409 -0.678 0 40 DBAB CCOC(=O)[C@@H]1CCCN(CCS(=O)(=O)CCC(N)=O)C1 15259819 ZBIWMAHTEXMEEU-LLVKDONJSA-N 320.411 -0.448 0 40 DBAB CC(C)CN(CC(N)=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 40497985 MBZFZLWBNAPCFM-UHFFFAOYSA-N 311.386 -0.278 0 40 DBAB CN(CC(=O)NCCc1ccccn1)[C@H]1CCS(=O)(=O)C1 45568775 GFABKWNEGIRVRD-ZDUSSCGKSA-N 311.407 -0.141 0 40 DBAB Cc1ncc2c(n1)CN(Cc1cc(=O)n(C)c(=O)n1C)CC2 69510987 ISRVKTAUMWVAIB-UHFFFAOYSA-N 301.350 -0.259 0 40 DBAB CCN1CCC(NC(=O)CN2CCN(C[C@@H](C)O)CC2)CC1 69848509 KYSARBGIQJXJIY-CQSZACIVSA-N 312.458 -0.415 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)n2cccn2)CC1 70040952 BFGMMHSVQYHIMF-KBPBESRZSA-N 310.398 -0.014 0 40 DBAB C[C@@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)S(C)(=O)=O 71864389 XVIIYFYIUOFAJP-NWDGAFQWSA-N 320.455 -0.029 0 40 DBAB CCCc1n[nH]c([C@H]2CN(CCNS(C)(=O)=O)CCO2)n1 76049175 ZKVGGSVIDSPACT-SNVBAGLBSA-N 317.415 -0.320 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](O)[C@H]4O)cc1 100869884 SILMRXCWZDWYNF-RHIYVLOFSA-N 317.297 -0.138 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C2CCN(C(C)=O)CC2)C1 257225558 FGSREVOTDAFGQN-CQSZACIVSA-N 324.425 -0.476 0 40 DBAB CN(C)CC(=O)N1CCO[C@@H](c2nccc(CN(C)C)n2)C1 257325689 WUBAJYPWGQHZOL-CYBMUJFWSA-N 307.398 0.000 0 40 DBAB CCN(CC)C(=O)CN1CCN([C@@H](C)C(=O)NC(=N)O)CC1 330666636 WKKAFVSXYYWWKU-NSHDSACASA-N 313.402 -0.530 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CC3)C[C@@H]21 1565543961 LFKHCTWPSHBLDC-UWVGGRQHSA-N 306.359 -0.250 0 40 DBAB Cn1cnc2c(N3CCO[C@@H](C(=O)NC4CC4)C3)ncnc21 1888859299 JXDAJDHQYPADSU-SNVBAGLBSA-N 302.338 -0.153 0 40 DBAB CCO[C@H]1O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 3999370 GSAINKDJWMWPIU-WZMCBCKCSA-N 323.309 -0.598 0 40 DBAB biogenic COC(=O)[C@H]1CN(C(=O)NC(C)C)CCN1S(C)(=O)=O 4270829 UEBNQXDKLRNZGE-SECBINFHSA-N 307.372 -0.777 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCCCNC2=O)CC1 40522187 RWQNYAWKESKGGQ-NSHDSACASA-N 317.411 -0.557 0 40 DBAB COc1nn(C)cc1C(=O)NCC(=O)N[C@H]1CCSC1=O 56909695 VIEKKZLQBOUIAT-QMMMGPOBSA-N 312.351 -0.693 0 40 DBAB COc1ccc(-c2noc(=O)n2CC(=O)NC(N)=O)cc1OC 58289769 NAAWVIOHSFUORI-UHFFFAOYSA-N 322.277 -0.285 0 40 DBAB CCS(=O)(=O)N1CCO[C@@]2(COCCN(C(C)=O)C2)C1 96229534 QLNXHPGBFUZTCB-GFCCVEGCSA-N 306.384 -0.714 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1 408593331 PYRMIHWMISKHRA-UHFFFAOYSA-N 302.352 -0.264 0 40 DBAB COC(=O)[C@@H]1C[C@@H](N2CCCC2)CCN1S(=O)(=O)N(C)C 2055732413 INUFXZVNLOHDSZ-RYUDHWBXSA-N 319.427 -0.105 0 40 DBAB Cn1nc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1=O 11780831 SAQQEXMZRWTRNT-UHFFFAOYSA-N 308.319 -0.320 0 40 DBAB Cn1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1=O 45335980 GUSSAIWSKADWEC-UHFFFAOYSA-N 313.379 -0.507 0 40 DBAB NC(=O)C(NC(=O)NCCCOC1CCCCC1)C(N)=O 48208604 ZZKQFANEAQSVCI-UHFFFAOYSA-N 300.359 -0.636 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(-n2cnnn2)c1 48274463 BHOCGFLBHXLADX-JTQLQIEISA-N 307.335 -0.421 0 40 DBAB COC(=O)Cc1nnn(CCN2C(=O)c3ccccc3C2=O)n1 58210314 FVCPDEIYJSYFCW-UHFFFAOYSA-N 315.289 -0.315 0 40 DBAB O=C([C@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1 71794688 ZZVIDOIUIVOVSW-NSHDSACASA-N 310.379 -0.440 0 40 DBAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(S(C)(=O)=O)C1 72369546 XOGXRAAPEPLZKM-MRVPVSSYSA-N 307.397 -0.048 0 40 DBAB CCCS(=O)(=O)CC(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1 76053443 CPVGRFXXGIGKRL-QWHCGFSZSA-N 318.439 -0.010 0 40 DBAB CCn1ccnc1CN1CCC[C@H](CNS(N)(=O)=O)C1 107301318 WOIZVFUIGWQCAS-LLVKDONJSA-N 301.416 -0.092 0 40 DBAB COC[C@H](O)CN1CC[C@H](N(Cc2noc(C)n2)C(C)=O)C1 108087733 STAQEOIFCMNEML-QWHCGFSZSA-N 312.370 -0.192 0 40 DBAB CCCn1cc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cn1 257251743 JSAVAQVHLQJIOS-VXGBXAGGSA-N 302.400 -0.613 0 40 DBAB Cc1ccc(CC(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)s1 257262088 LJZPYVPUWJNNCZ-GHMZBOCLSA-N 318.420 -0.280 0 40 DBAB O=S1(=O)C[C@@H]2NC(=S)N(c3ncnc4[nH]cnc34)[C@H]2C1 575424256 UJXFPIAJIBHTAT-WDSKDSINSA-N 310.364 -0.787 0 40 DBAB O=C(CNC[C@@H]1COC[C@@H](O)[C@H]1O)NCCc1ccccc1 585286722 OLGZBHFJIPUPPL-FMKPAKJESA-N 308.378 -0.697 0 40 DBAB Cn1c(S(C)(=O)=O)ncc(I)c1=O 2362801418 HUZKOIWXPIMFMM-UHFFFAOYSA-N 314.104 -0.212 0 40 DBAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCO)cc1 2179140 PALYCEGHYMRRFG-UHFFFAOYSA-N 302.352 -0.576 0 40 DBAB O=C(N[C@H]1CCCN(c2ncccn2)C1)[C@@H]1CCS(=O)(=O)C1 40553747 OPRSHNUQEXSKFA-NEPJUHHUSA-N 324.406 -0.004 0 40 DBAB Cn1cc(C(=O)N2CCO[C@@H](c3cc(CCO)[nH]n3)C2)cn1 72386023 OKMIVKSOBNXODD-CYBMUJFWSA-N 305.338 -0.108 0 40 DBAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@]1(O)CCOC1 575415666 MZOHNNYTIJRAHD-OAHLLOKOSA-N 322.317 -0.701 0 40 DBAB CN1CCCc2cc(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)ccc21 585283419 AQZYQXNFXIQABB-YUELXQCFSA-N 306.362 -0.081 0 40 DBAB C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C(N)=O 5041018 KEOCZBIZTDESBQ-TVLCNXBWSA-N 311.338 -0.096 0 40 DBAB CNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)c2ccoc2)CC1 27468565 OCTPXEZVCWUVQO-SNVBAGLBSA-N 308.338 -0.119 0 40 DBAB CCCNC(=O)[C@H](C)NS(=O)(=O)c1cc(C(N)=O)n(C)c1 32770695 LDXRRXFWUXJEMK-QMMMGPOBSA-N 316.383 -0.683 0 40 DBAB O=C(C[C@H]1NC(=O)NC1=O)NCc1cccnc1-n1cccn1 42496059 PZHXCBFPYIFBTK-SNVBAGLBSA-N 314.305 -0.518 0 40 DBAB O=C(C[C@H]1NC(=O)NC1=O)NCCOc1ccc2c(c1)OCO2 58413721 DUMRJGYLNQSFBB-SECBINFHSA-N 321.289 -0.492 0 40 DBAB C[C@@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1nncn1C 65437136 KTJOTLHYBLEAFH-BDAKNGLRSA-N 301.372 -0.390 0 40 DBAB CN(CCC(=O)N1CCNC[C@@H]1C(N)=O)c1ccc(F)cc1 257324917 WQTHWLZEABFSPO-CYBMUJFWSA-N 308.357 -0.062 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CCC[C@@H](Oc2ncccn2)C1 575604644 BQLAXOILJMGPAB-LLVKDONJSA-N 318.333 -0.005 0 40 DBAB Cc1noc2ncnc(N3CCN4CCOC[C@@]4(CO)C3)c12 1548524929 PXVOJNIBQSWKPR-AWEZNQCLSA-N 305.338 -0.190 0 40 DBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2cccnc2)nn1 1549159258 XFSCAGBAWAFRKD-RRFJBIMHSA-N 319.365 -0.262 0 40 DBAB Cn1nc(C(=O)N2CCN(c3nccs3)C(=O)C2)ccc1=O 1565522245 LQKDXLOUHAXSLV-UHFFFAOYSA-N 319.346 -0.274 0 40 DBAB CCOC(=O)NC(=O)CSc1n[nH]c(=O)n1CCCOC 8247427 OTJIWRMSLGQWTL-UHFFFAOYSA-N 318.355 -0.027 0 40 DBAB O=C(O)CNC(=O)NCCCCCCNC(=O)NCC(=O)O 16136318 CTLSAGHNWIAALY-UHFFFAOYSA-N 318.330 -0.686 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1 22471200 FNEXQMJJKTXHLJ-UHFFFAOYSA-N 324.362 -0.408 0 40 DBAB NC(=O)C(NC(=O)NC[C@H]1CCN(c2ccccc2)C1)C(N)=O 48449004 XQYJIOLVVGFUHX-SNVBAGLBSA-N 319.365 -0.849 0 40 DBAB NC(=O)CN1CCCN(C(=O)[C@H]2COc3ccccc3O2)CC1 71829376 MDKJUJQEUVXJFO-CQSZACIVSA-N 319.361 -0.154 0 40 DBAB C[C@H](O)CN1CCC(CN(C)CCCS(N)(=O)=O)CC1 75603086 DSZFDNIZAQWHSQ-LBPRGKRZSA-N 307.460 -0.310 0 40 DBAB CC(=O)N[C@H](CSC[C@H](O)C(N)=O)C(=O)OC(C)(C)C 77270282 WAGGQWFETBDNLY-BDAKNGLRSA-N 306.384 -0.588 0 40 DBAB in-vitro CNC(=O)[C@H]1CN(C(C)=O)CCN(C2CCN(C(C)=O)CC2)C1 257225557 FGSREVOTDAFGQN-AWEZNQCLSA-N 324.425 -0.476 0 40 DBAB CNc1ncccc1CN1CCN(C(C)=O)C[C@@H](C(N)=O)C1 257307949 TUVVZORVZXCRPX-ZDUSSCGKSA-N 305.382 -0.111 0 40 DBAB CCc1noc(C)c1C(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1 257318768 VPGJPVYMTBSFPK-ZIAGYGMSSA-N 322.409 -0.022 0 40 DBAB CC(=O)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O 585104365 ZJMXVKOTFSLKRF-NSHDSACASA-N 311.363 -0.109 0 40 DBAB O=C(O)/C=C/C(=O)Nc1ncnc(NC(=O)/C=C/C(=O)O)n1 3032823 CMHYHMXLBQZEGJ-ZPUQHVIOSA-N 307.222 -0.970 0 40 DBAB C[C@]1(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 12625581 IBHIZKUNRVYAHP-PHIMTYICSA-N 324.424 -0.560 0 40 DBAB NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(O)c(C(=O)O)c1 13269903 FGLWRNNFMXEKQJ-SECBINFHSA-N 314.319 -0.271 0 40 DBAB Cn1nnc2c(N3CCN(C(=O)[C@H]4CCCO4)CC3)ncnc21 13532421 YRRXGVFSRGZTOD-SNVBAGLBSA-N 317.353 -0.414 0 40 DBAB CC(=O)NCC1CCN(S(=O)(=O)N2CCOCC2)CC1 15080573 QPLSXUZXTWDURY-UHFFFAOYSA-N 305.400 -0.589 0 40 DBAB C[C@H](C(=O)N[C@@H]1CCCN(c2ncccn2)C1)S(C)(=O)=O 40553778 UEGGCGZLSQBNTB-GHMZBOCLSA-N 312.395 -0.005 0 40 DBAB CN(C)CCOCc1nnn2c1CN(S(C)(=O)=O)CCC2 96058837 OKOCGEWQHVCUKT-UHFFFAOYSA-N 317.415 -0.478 0 40 DBAB O=C(NCCn1nnc2ccccc2c1=O)c1ccc[n+]([O-])c1 244950804 FMQGFLHRQSEQFN-UHFFFAOYSA-N 311.301 -0.145 0 40 DBAB CS(=O)(=O)N1CCOC[C@@]2(CC[C@@H](Cn3cncn3)O2)C1 247499223 DZTCKEKRDVVWSW-NWDGAFQWSA-N 316.383 -0.512 0 40 DBAB CS(=O)(=O)N1CCOC[C@]2(CC[C@@H](Cn3cncn3)O2)C1 247499231 DZTCKEKRDVVWSW-RYUDHWBXSA-N 316.383 -0.512 0 40 DBAB NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O 604381062 CWETYUJZRVDCKQ-PRSHDEELSA-N 307.350 -0.668 0 40 DBAB biogenic,in-vitro CNC(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 12922266 WOSZBWILRIEQSK-UHFFFAOYSA-N 302.290 -0.465 0 40 DBAB O=C(NCc1ccco1)c1nc(CC(=O)N2CCOCC2)no1 40267385 MBPAVDKXXHAXSE-UHFFFAOYSA-N 320.305 -0.006 0 40 DBAB C[C@H](Cc1ccc(Cl)cc1)NC(=O)NC(C(N)=O)C(N)=O 48447951 IOULKNXJXQORJG-SSDOTTSWSA-N 312.757 -0.091 0 40 DBAB NC(=O)C(NC(=O)[C@H]1CCCN(Cc2ccccc2)C1)C(N)=O 57153539 UYBZZEYVZSYOAT-LBPRGKRZSA-N 318.377 -0.646 0 40 DBAB C[C@H](C(=O)NC(=O)NC1CC1)N1CCN(C(=O)C2CC2)CC1 97495037 VIJNYRALAFYLLB-SNVBAGLBSA-N 308.382 -0.083 0 40 DBAB CN(C)C(=S)/N=c1\n(C)s/c(=N/C(=S)N(C)C)n1C 104277206 XQFOEAJTMXMOMM-OMCDNRFESA-N 318.497 -0.081 0 40 DBAB Cc1nonc1CC(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257202194 AKVIYOLZLOUXSU-UXIGCNINSA-N 324.381 -0.349 0 40 DBAB COCCN1C(=O)CO[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]21 257273794 NIFIRZOYWRYZNS-NWDGAFQWSA-N 308.338 -0.502 0 40 DBAB Cc1cnn([C@@H]2[C@@H](O)[C@H](NC(=O)NC(C)C)[C@H]3CO[C@@H]2O3)c1 952844661 FKZOOWOMAOFOMN-NJMOYASZSA-N 310.354 -0.075 0 40 DBAB biogenic,in-vitro O[C@H]1[C@H](NCc2nccs2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1 1534640168 OWXICPBFMMPXAE-BVNKDQMESA-N 309.351 -0.450 0 40 DBAB CN1CCN(c2nc(N3CCOCC3)c3cnn(C)c3n2)CC1 4375059 OVGSJQYYXQPTPO-UHFFFAOYSA-N 317.397 -0.048 0 40 DBAB CN(CC(=O)O)C(=O)c1ccc(C(=O)N(C)CC(=O)O)cc1 5913336 JUVGFBKTWLZAPP-UHFFFAOYSA-N 308.290 0.000 0 40 DBAB COCCn1nc(C(=O)NC[C@@H](C)N2CCOCC2)ccc1=O 44915596 VLXVOSKBMJFKQB-GFCCVEGCSA-N 324.381 -0.660 0 40 DBAB O=C(O)c1ccc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1 70460613 ZWSBLVLVRWDROI-UHFFFAOYSA-N 319.317 -0.280 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCCC[C@@H]1Cn1cccn1 71865091 ZVBNJWPEXXBSCD-GFCCVEGCSA-N 317.349 -0.186 0 40 DBAB CC[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCN1C[C@@H](C)O 95403651 KUPPDTHKGARVGA-NEPJUHHUSA-N 310.398 -0.102 0 40 DBAB COCC(=O)N1CCN(CCc2ccccc2)C[C@H]1C(N)=O 257217233 CYDMFANFZHUNMU-AWEZNQCLSA-N 305.378 -0.126 0 40 DBAB CC(=O)N1CC2(CN(Cc3cccnc3)C[C@H]3C[C@@H](O)CN32)C1 514289744 OHYHLPOVEKPVQF-HZPDHXFCSA-N 316.405 -0.067 0 40 DBAB biogenic,in-vitro O=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@H]1CCS(=O)(=O)C1 532003404 XNTWJVCORJXEMT-QWRGUYRKSA-N 319.379 -0.097 0 40 DBAB COC1CCN(C2CN(C(=O)c3ccc(=O)n(C)n3)C2)CC1 575608510 YWOQJBHHYVZATO-UHFFFAOYSA-N 306.366 -0.285 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NC[C@]2(O)C=CCCC2)C1=O 606440686 LYBLMZBSPVLNOC-LBPRGKRZSA-N 317.367 -0.136 0 40 DBAB CNC(=O)NC(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1 5117684 XNYRJECBEHQMBF-UHFFFAOYSA-N 314.323 -0.967 0 40 DBAB COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nncn1N 6159715 KURRKYXUYXKDDJ-MRVPVSSYSA-N 301.372 -0.212 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)c1 16399240 AVFRBVPLNNJIIL-KALVJPODSA-N 317.297 -0.138 0 40 DBAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C)CC2)N[C@@H]1c1ccco1 19818124 IBVCFWSBQAFPDR-NWDGAFQWSA-N 320.349 -0.157 0 40 DBAB O[C@H](CN1CCOCC1)CN1CCN(c2ncccn2)CC1 44870073 ZEPCVTDYQFPPJQ-AWEZNQCLSA-N 307.398 -0.708 0 40 DBAB Cc1cc([C@@H]2CCCN(CC(=O)N3CCNC(=O)C3)C2)n[nH]1 84110900 QKPGUKPEIXYRNF-GFCCVEGCSA-N 305.382 -0.144 0 40 DBAB CNC(=O)[C@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 97133785 RFGLFTKVUKPZFC-SNVBAGLBSA-N 312.347 -0.033 0 40 DBAB O=C(C[C@H]1NC(=O)NC1=O)NCCn1cnc2ccccc21 97931200 YTMUTXSVHSBRIM-SNVBAGLBSA-N 301.306 -0.249 0 40 DBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12 100166210 FBRLBIDHJMXJSN-MNOVXSKESA-N 315.285 -0.121 0 40 DBAB O=c1nc(O)n(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1 255189002 NBIBPPMKZHCBRW-UHFFFAOYSA-N 303.683 -0.060 0 40 DBAB OC(Cn1cncn1)(Cn1cncn1)c1cnn(CCF)c1 256053264 QTONPBGSTBLPGQ-UHFFFAOYSA-N 306.305 -0.376 0 40 DBAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3csnn3)[C@@H]2C1 1565553059 IOKKFWVTZRHLDM-IONNQARKSA-N 302.381 -0.356 0 40 DBAB CO[C@H]1[C@H](CNC(=O)Cn2ccc(C)cc2=O)COC[C@H]1OC 1615127417 DAJRDORAPMUENH-IOASZLSFSA-N 324.377 -0.051 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2 2055713570 IGSXIGHDBJGFAR-NSHDSACASA-N 306.366 -0.210 0 40 DBAB COc1ccccc1CNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O 4480001 IRVQLFQRBYZHRH-UHFFFAOYSA-N 311.319 -0.450 0 40 DBAB COCCn1nc(C(=O)N[C@@H](C)CN2CCOCC2)ccc1=O 44940504 CAIQMPZZENANQE-LBPRGKRZSA-N 324.381 -0.660 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)CCNc2ncccn2)CC1 48293146 MYAZFXRUZPIDCM-UHFFFAOYSA-N 313.383 -0.618 0 40 DBAB CC(=O)NCCNC(=O)CN1CCO[C@@H](Cn2cc(C)cn2)C1 69581882 MZTBCFULSNGZBG-CQSZACIVSA-N 323.397 -0.855 0 40 DBAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)O[C@H](C)C(N)=O)C2=O 108848496 KEOCZBIZTDESBQ-QIBSRJKCSA-N 311.338 -0.096 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)CCn2ccnc2C)CCN1C(C)=O 257263430 LPXDTGANPAGCQU-ZDUSSCGKSA-N 321.381 -0.613 0 40 DBAB O=C(NCCOCCN1C(=O)CCC1=O)NC[C@@H]1CCCO1 575619026 FUDZXEBBRCUZHI-NSHDSACASA-N 313.354 -0.370 0 40 DBAB CN1[C@@H]2CN(Cc3nccn3C)C[C@@H]2OCCS1(=O)=O 1534640246 ZLYXMJSEEAAAHO-MNOVXSKESA-N 300.384 -0.735 0 40 DBAB COCCN1[C@@H]2CN(C(=O)C(C)C)C[C@@H]2OCCS1(=O)=O 1534645856 MCZWSLXOSMJBMY-NEPJUHHUSA-N 320.411 -0.470 0 40 DBAB CN(C)Cc1noc2c1C[C@H](NC(=O)CS(C)(=O)=O)CC2 2055734725 OMUCSPCBTMCDCJ-SECBINFHSA-N 315.395 -0.246 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 15277564 LIEKLUBCIPVWQD-FNQQPIMXSA-N 308.294 -0.471 0 40 DBAB Cc1cc(Br)oc1C(=O)NC(C(N)=O)C(N)=O 45063645 QFTVYDAJPZDRGN-UHFFFAOYSA-N 304.100 -0.580 0 40 DBAB CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(=O)n(CCOC)n1 48280061 JZKVMICDUDFOFE-LBPRGKRZSA-N 324.381 -0.220 0 40 DBAB Cn1ncc2c(NCC(=O)N[C@@H]3CCS(=O)(=O)C3)ncnc21 52401343 XXINBLGRZKDCPW-MRVPVSSYSA-N 324.366 -0.922 0 40 DBAB COCCNC(=O)CN1CCN([C@H](C)c2nc(C)no2)CC1 65624439 KWANFNWNPICUIQ-LLVKDONJSA-N 311.386 -0.181 0 40 DBAB CS(=O)(=O)N1CC(C(=O)NCCCN2CCCC2=O)C1 70817338 IMJCNZICFZQHEM-UHFFFAOYSA-N 303.384 -0.994 0 40 DBAB Cc1ccc(S(=O)(=O)NN)c(C)c1N(C)S(C)(=O)=O 95117041 JCGFDWVHVIBHPV-UHFFFAOYSA-N 307.397 -0.149 0 40 DBAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCOCC1 95473154 KSTZQHUTYXSJLN-UHFFFAOYSA-N 323.393 -0.245 0 40 DBAB O=C(C[C@@H]1NC(=O)NC1=O)NCCc1cn2c(n1)CCCC2 97740518 ARHOJBKVHRXNAW-JTQLQIEISA-N 305.338 -0.524 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3ccc(C)o3)C2)CN1C 247965598 HSXNOGNLFCJGTD-LLVKDONJSA-N 307.350 -0.141 0 40 DBAB Cn1cncc1CN1C[C@@H](O)[C@H](NC(=O)c2cscn2)C1 257232737 GMDZDGSBTBFZAJ-ZYHUDNBSSA-N 307.379 -0.148 0 40 DBAB CNC(=O)c1cn(C)nc1CC1CCN([C@@H]2COC[C@@H]2O)CC1 257339569 ZCIWOCRSMUBRFX-CABCVRRESA-N 322.409 -0.206 0 40 DBAB COCCO[C@H]1CCCN(C(=O)[C@@H](C)NS(C)(=O)=O)C1 330398699 QKCVZTDNWKSNPU-MNOVXSKESA-N 308.400 -0.422 0 40 DBAB COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)COC)CC2 585096633 WPXYSDHFHJGUFW-SNVBAGLBSA-N 310.354 -0.191 0 40 DBAB COCCNC(=O)NC(=O)CSc1nnnn1C1CC1 16375241 KNNIQKIEZCWYFJ-UHFFFAOYSA-N 300.344 -0.428 0 40 DBAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)O)CC2)C[C@@H](C)O1 35680405 SFKXLEVEXICQOW-PHIMTYICSA-N 321.399 -0.957 0 40 DBAB COCCNC(=O)CS(=O)(=O)c1ccc2c(c1)OCCO2 44948019 PUSPLGMLMCAWFX-UHFFFAOYSA-N 315.347 -0.006 0 40 DBAB Nc1cc(Cl)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 53277584 YBYUQJYDWFXQDB-GUMZWDFQSA-N 300.702 -0.722 0 40 DBAB O=C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCN1 55079717 RLGNAFNVWSCDQM-UHFFFAOYSA-N 305.338 -0.118 0 40 DBAB Cc1[nH]c2ncnn2c(=O)c1CCC(=O)NCCc1c[nH]cn1 101475000 VXOKSHMPJYCLEU-UHFFFAOYSA-N 315.337 -0.259 0 40 DBAB CCCC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 4751726 GWVBOBYCKWACFZ-GMTAPVOTSA-N 312.322 -0.163 0 40 DBAB Cn1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O 6974818 AZARTNCHDMRZON-UHFFFAOYSA-N 300.322 -0.467 0 40 DBAB O=C(NCCCN1CCOCC1)C(=O)NCc1cccnc1 19201479 XMLDQGIXTHTIAO-UHFFFAOYSA-N 306.366 -0.464 0 40 DBAB CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1 19798189 QHOOITRGBVBIBX-UHFFFAOYSA-N 323.313 -0.759 0 40 DBAB COCCNC(=O)NC(=O)COC(=O)c1ccnc(OC)c1 32922145 ZAFIWRIPVJSJDD-UHFFFAOYSA-N 311.294 -0.281 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1OC 36965677 XTPBKMQOZCMKMD-QMMMGPOBSA-N 305.308 -0.572 0 40 DBAB Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H](C)C(N)=O 55998968 FLRUUMRAPFIPPQ-QMMMGPOBSA-N 320.392 -0.449 0 40 DBAB O=C(CS(=O)(=O)C1CCCC1)N1CCN(CCO)CC1 75572479 VYNMPZBJFJMRBY-UHFFFAOYSA-N 304.412 -0.520 0 40 DBAB N=C(N)NCCC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O 256049685 AYPFZPGSWYIEBB-JTQLQIEISA-N 304.306 -0.001 0 40 DBAB CS(=O)(=O)CCC(=O)N[C@@H]1CCc2onc(CO)c2C1 2055729730 CJHKSAOWNWVRGD-MRVPVSSYSA-N 302.352 -0.425 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)C2CCCC2)c(=O)n(C)c1=O 3253754 GTNNWTULKAFJEH-UHFFFAOYSA-N 309.322 -0.418 0 40 DBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1C 4892642 FIERZJTVSJNKHH-RMEBNNNOSA-N 311.334 -0.682 0 40 DBAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)NC1CC1 17812639 LTEANRNBMHQRGJ-UHFFFAOYSA-N 300.318 -0.140 0 40 DBAB CC(C)(C)OC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 20648789 AQKBPPBFMCXPDR-MNOVXSKESA-N 320.411 -0.303 0 40 DBAB CN1CC(=O)N(CC(=O)N[C@@H](C(N)=O)c2ccccc2)C1=O 41933809 FPEPTYKJRWUPJA-GFCCVEGCSA-N 304.306 -0.777 0 40 DBAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)NC[C@H]3CCOC3)cnc21 42060065 DGWSLXRBDBGIIC-SECBINFHSA-N 318.333 -0.129 0 40 DBAB CN(C(=O)c1cnc2ccccn2c1=O)[C@H]1CCS(=O)(=O)C1 44896236 KCRSOCACYAOTTP-JTQLQIEISA-N 321.358 -0.046 0 40 DBAB CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1 67897509 VYIAXUHWNLGPLE-NEPJUHHUSA-N 311.363 -0.547 0 40 DBAB biogenic,in-vitro Cc1nc(C)n(C[C@H]2CCCN2CCN2C(=O)CNC2=O)n1 69444523 WRLZDDMUCKQOML-GFCCVEGCSA-N 306.370 -0.089 0 40 DBAB C[C@H](NCc1cnc(N2CCOCC2)nc1)P(=O)(O)O 218772712 BDYHPJKLAGECPN-SECBINFHSA-N 302.271 -0.074 0 40 DBAB CC(=O)Nc1ccnn1CCNC(=O)[C@]1(C)CN(C)CCO1 257262813 LNAWKDLWJJPIEF-AWEZNQCLSA-N 309.370 -0.322 0 40 DBAB Cn1nc2n(c(=O)c1=O)C[C@]1(CCN(C(=O)c3ccco3)C1)C2 306124059 BELGHUSOOSDXGQ-OAHLLOKOSA-N 316.317 -0.376 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)c3csnn3)C[C@H]12)N1CCCC1 1565552644 RCGVKUFYJAPDGF-WCBMZHEXSA-N 321.362 -0.013 0 40 DBAB CNC(=O)N(C)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12907612 XZULFGYQDGIWMU-UHFFFAOYSA-N 305.294 -0.956 0 40 DBAB CN(c1ccc(OCC(=O)NCCO)cc1)S(C)(=O)=O 22230411 YHLKUIITVXGKHQ-UHFFFAOYSA-N 302.352 -0.430 0 40 DBAB O=C1CO[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@H]2N1 96100346 BMJDEDRPTGSXHN-NXEZZACHSA-N 300.311 -0.286 0 40 DBAB O=C(Cn1ccnc1)NC[C@]1(O)CCN(c2ncccn2)C1 257286297 PLBPOTLEMURDFI-CQSZACIVSA-N 302.338 -0.569 0 40 DBAB Cn1ccc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)cc1=O 1888849892 HDPBCORFYVWZOQ-CQSZACIVSA-N 321.377 -0.555 0 40 DBAB CN(C(=O)[C@H]1COc2ccccc2O1)[C@@H]1COC[C@@H](O)[C@H]1O 2037961651 ZYHUFVBKRGDISY-MHWZDGSBSA-N 309.318 -0.595 0 40 DBAB CCOC(=O)CNC(=O)CCCCC(=O)NCC(=O)OCC 5716898 FQLCHRFTRNMPOC-UHFFFAOYSA-N 316.354 -0.095 0 40 DBAB COc1ccc(NC(=O)C(=O)NCCN2CCNCC2)cn1 40286448 CHHOFODEYHLOIH-UHFFFAOYSA-N 307.354 -0.950 0 40 DBAB CN(C)[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)CC[C@@H]1O 257262620 LMCYCXMDCAEOAY-QWRGUYRKSA-N 302.400 -0.504 0 40 DBAB COCCN1CCC[C@]2(C1)CN(CCS(C)(=O)=O)C2=O 585099478 MDYKRGWZYVSVFA-ZDUSSCGKSA-N 304.412 -0.398 0 40 DBAB CN(C)CCN1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]2C1=O 1565543955 ITZNIZYXKJVMLV-STQMWFEESA-N 309.410 -0.230 0 40 DBAB CS(=O)(=O)NCCC(=O)NCc1ccnc(-n2cccn2)c1 48236281 WDAFQCUIBRJUTO-UHFFFAOYSA-N 323.378 -0.177 0 40 DBAB CCCCn1nnnc1CN1CCO[C@H](Cn2cncn2)C1 69815252 KXRGCGBPORPPOI-LBPRGKRZSA-N 306.374 -0.034 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 75133770 UDFXXUKAPYVOEY-ZDUSSCGKSA-N 309.366 -0.470 0 40 DBAB CC(C)S(=O)(=O)[C@@H](C)C(=O)N1CCN(C[C@H](C)O)CC1 75602959 IQVOLTQWYRPDPL-RYUDHWBXSA-N 306.428 -0.277 0 40 DBAB COCCOc1ccc(S(=O)(=O)N(C)C[C@H](O)CO)cc1 95455685 NZBAILRTDNTMKL-NSHDSACASA-N 319.379 -0.315 0 40 DBAB O=C(NCCN1Cc2ccccc2OCC1=O)c1ncn[nH]1 238867678 MDQNYTMCWAVAKR-UHFFFAOYSA-N 301.306 -0.044 0 40 DBAB O=C(O)[C@H](Cc1c[nH]cn1)N[C@@H]1CNN=C1c1ccccn1 31996 NWCSCKTYKIMEJD-NWDGAFQWSA-N 300.322 -0.234 0 40 DBAB CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)O[C@H]1O 4994396 PWMJKSRDVJZIRU-QPOCKEDLSA-N 314.323 -0.909 0 40 DBAB in-vitro NC(=O)CC[C@H](NC(=O)CNC(=O)Nc1ccccc1)C(=O)O 5947368 ACNRMHXPWHGXLM-JTQLQIEISA-N 322.321 -0.357 0 40 DBAB Cc1nnc(NC(=O)CCCC(=O)N2CCNC(=O)C2)s1 40268107 KFECSDODABVBDI-UHFFFAOYSA-N 311.367 -0.086 0 40 DBAB COC(=O)[C@H]1COCCN1C(=O)CCOC[C@@H]1CCCO1 72309264 WNOCZPVETCLXHG-NWDGAFQWSA-N 301.339 -0.028 0 40 DBAB O=S1(=O)CC[C@H](N(CCO)S(=O)(=O)c2ccccc2)C1 81568878 NFYYNPRQQAFFAR-NSHDSACASA-N 319.404 -0.143 0 40 DBAB C[C@H](O)CNC(=O)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 89900977 YABXRZCTWSSBOM-XQQFMLRXSA-N 301.387 -0.596 0 40 DBAB CCS(=O)(=O)N1CCO[C@]2(COCCN(C(C)=O)C2)C1 96229535 QLNXHPGBFUZTCB-LBPRGKRZSA-N 306.384 -0.714 0 40 DBAB CC(=O)NCC(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2 108532839 XVPLGQLBZDAQPU-UHFFFAOYSA-N 317.411 -0.557 0 40 DBAB O=C(O)c1cccn(CCS(=O)(=O)N2CCOCC2)c1=O 225792286 OOMGYEUFSCWFKD-UHFFFAOYSA-N 316.335 -0.792 0 40 DBAB Cc1c[nH]c([C@@H]2COCCN2C(=O)CN2C(=O)CNC2=O)n1 257287459 PQBOAFGCUAUCDW-VIFPVBQESA-N 307.310 -0.830 0 40 DBAB Nc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)/C=C/C(=O)O)C1)C2 257300012 RSOFAQVJAUVBNV-ZIYVKSGCSA-N 305.294 -0.812 0 40 DBAB NS(=O)(=O)c1ccccc1NCCCN1CCNC(=O)C1 585141702 FHGIPOASXFJUAR-UHFFFAOYSA-N 312.395 -0.432 0 40 DBAB O=C(Cc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCO)C1 585286462 QTUHUTHCGDCFNC-ZBFHGGJFSA-N 308.378 -0.865 0 40 DBAB CCN1CCN(C(=O)NC[C@](C)(O)CCOC)C(=O)C1=O 1565523448 PFONFVIWOYEOLF-CYBMUJFWSA-N 301.343 -0.826 0 40 DBAB O=C(O)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O 2384837 WINDTKMAFAXPSY-JTQLQIEISA-N 324.289 -0.043 0 40 DBAB in-vitro CN(C(=O)CSc1nnc(N)s1)[C@@H]1CCS(=O)(=O)C1 7535663 GCLBKLZIWOJMEW-ZCFIWIBFSA-N 322.437 -0.142 0 40 DBAB CC[C@H](C)[C@H](C[C@H](O)CC(=O)O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 35464769 ZTBNLEYFQBESKP-WEDRTPPESA-N 322.354 -0.918 0 40 DBAB biogenic,in-vitro CNC(=O)c1nn(C)cc1Nc1ncnc2c1NC(=O)CN2 41121518 WKUIWTYJZFALSE-UHFFFAOYSA-N 302.298 -0.323 0 40 DBAB CN(CC(N)=O)C(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 89335348 ANWPIJOFHBZZSE-LBPRGKRZSA-N 305.334 -0.642 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccc(C)n3)C[C@H]21 96054335 XIYTVXHWJUIFOV-KGLIPLIRSA-N 318.377 -0.339 0 40 DBAB CN(C(=O)CCN)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257278631 OCZMTWQVAOPNDK-AUTRQRHGSA-N 319.369 -0.720 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C1 41131615 SCGWEXTXWUOLOZ-JTQLQIEISA-N 322.365 -0.425 0 40 DBAB C[C@H](CN1CCOCC1)NC(=O)[C@H]1CCCN1S(C)(=O)=O 44940460 IWOCZDDKZKFNDE-VXGBXAGGSA-N 319.427 -0.753 0 40 DBAB CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CC[C@H](C(=O)O)C1 62118766 ORSSQZAKKPHCPR-UWVGGRQHSA-N 304.368 -0.266 0 40 DBAB C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1nncn1C 65437134 KTJOTLHYBLEAFH-IUCAKERBSA-N 301.372 -0.390 0 40 DBAB C[C@@H](NC(=O)c1n[nH]c(=O)[nH]1)C(=O)N1CCc2ccccc21 69628715 DWBMLBWIWQERRH-MRVPVSSYSA-N 301.306 -0.194 0 40 DBAB CC(C)OC[C@@H](O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71279716 VCZIOBSKFHGSKS-KGLIPLIRSA-N 320.455 -0.423 0 40 DBAB CCc1nnc2n1C[C@H](NC(=O)c1ccc(=O)n(C)n1)CC2 97198951 USMWZLKXANGXJM-SECBINFHSA-N 302.338 -0.321 0 40 DBAB C[C@H](NC(=O)CN[C@@](C)(C(N)=O)c1ccccc1)C(=O)N(C)C 101548462 GUAHHKDJRSULBL-MEDUHNTESA-N 320.393 -0.430 0 40 DBAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2 102794756 RLJSXOYOJXBROB-FDZNKFEOSA-N 304.346 -0.053 0 40 DBAB CN(C)C(=S)/N=c1\sn(C)/c(=N\C(=S)N(C)C)n1C 102960100 XQFOEAJTMXMOMM-QVOAAWBYSA-N 318.497 -0.081 0 40 DBAB C[C@H]1C[C@H](N2CCOCC2)CN1C(=O)NCc1ncn(C)n1 332818395 TVISLKJMMAMZMA-RYUDHWBXSA-N 308.386 -0.180 0 40 DBAB CCc1c(C)nc(N2CCN(S(C)(=O)=O)CC2)[nH]c1=O 12276297 URANVKCHMVTBOE-UHFFFAOYSA-N 300.384 -0.278 0 40 DBAB CC[C@@H]1CCCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1 30141992 WPMOIFSYALMCPA-SNVBAGLBSA-N 308.382 -0.029 0 40 DBAB NC(=O)C(NC(=O)CCC(=O)c1ccc(Cl)s1)C(N)=O 32895232 WUOGFJGUCPEDPS-UHFFFAOYSA-N 317.754 -0.180 0 40 DBAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(N)=O)CC1 36389879 XSWIJYIHEMGQMA-SECBINFHSA-N 316.383 -0.528 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3CC(=O)N(C4CC4)C3)CC2)N1 44011802 AJKWEFROEGYEOP-VIFPVBQESA-N 320.349 -0.802 0 40 DBAB CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2 45163657 WMACQJRARVISFI-UHFFFAOYSA-N 300.336 -0.128 0 40 DBAB Cn1cc(S(=O)(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cn1 49336313 RXQJZORQQZJDLZ-VIFPVBQESA-N 322.412 -0.878 0 40 DBAB COc1c(CNCC(=O)N2CCC(C(N)=O)CC2)c(C)nn1C 58420027 ICXSNOPXKLAZLN-UHFFFAOYSA-N 323.397 -0.449 0 40 DBAB CS(=O)(=O)N1Cc2nccn2C[C@H](Cn2ncccc2=O)C1 96188748 FYUXGEWQQAJVAY-NSHDSACASA-N 323.378 -0.469 0 40 DBAB NC(=O)[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]4[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n1[C@H]5[C@H]32 104284812 DPTXGBFLRIRMFQ-BTEAWCQBSA-N 322.324 -0.496 0 40 DBAB Cn1c(CNS(=O)(=O)c2cccs2)cc(=O)n(C)c1=O 6662859 YTLCREIKUOIPIW-UHFFFAOYSA-N 315.376 -0.376 0 40 DBAB Nc1nc(N)nc(COC(=O)CNC(=O)c2cccc(F)c2)n1 17543806 MWZCEZLZVGVEPQ-UHFFFAOYSA-N 320.284 -0.352 0 40 DBAB O=C(CCNc1ncnc2[nH]cnc12)NCCN1CCOCC1 20677825 DYOWOXPLCNUPOI-UHFFFAOYSA-N 319.369 -0.397 0 40 DBAB CCOCCCNC(=O)NC(=O)CN1CCN(CC)CC1 22793319 VBPZJLGDQMFQGJ-UHFFFAOYSA-N 300.403 -0.124 0 40 DBAB O=S(=O)(c1ccc(-[n+]2noc(O)n2)cc1)N1CCOCC1 35681944 ATEAOOSFELVPKJ-UHFFFAOYSA-O 313.315 -0.927 0 40 DBAB O=C(Cn1cnnn1)Nc1ccc(CN2C(=O)CCC2=O)cc1 40496751 YXVVGBVKMTVIFB-UHFFFAOYSA-N 314.305 -0.039 0 40 DBAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCC(C(N)=O)CC1 43592957 APWUQGDHLKGVKH-LLVKDONJSA-N 317.411 -0.476 0 40 DBAB CCCNC(=O)NC(=O)Cn1c(-c2ncccn2)noc1=O 58283085 DEEFHZAOQDMXJP-UHFFFAOYSA-N 306.282 -0.471 0 40 DBAB COC(=O)CN(CC(=O)OC)Cn1nnc2ccccc2c1=O 60374629 ITTKHNNDMQNWQF-UHFFFAOYSA-N 320.305 -0.603 0 40 DBAB COCCNC(=O)c1cnc(N2CCOCC2)nc1COC 72265521 QHRRLJOVSNYQKY-UHFFFAOYSA-N 310.354 -0.164 0 40 DBAB CC(=O)N1CCCN(C(=O)[C@]2(C)CN(C(C)=O)CCO2)CC1 257252615 JVKZCKJSTHORIS-HNNXBMFYSA-N 311.382 -0.295 0 40 DBAB OC[C@@H]1O[C@H](SCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 391854 ZNAMMSOYKPMPGC-RYMFRWLXSA-N 300.376 -0.238 0 40 DBAB Cc1nn(CCO)c(N)c1[C@@]1(O)C(=O)N(C)c2ccccc21 6848241 AXXDPFDDXRBGFN-OAHLLOKOSA-N 302.334 -0.022 0 40 DBAB CN1C(=O)C(=O)N(CN(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O 13008004 AIGJYOVJQVCCBU-VIFPVBQESA-N 315.351 -0.984 0 40 DBAB CCC[C@@H]1NC(=O)N(CN2CCN(S(C)(=O)=O)CC2)C1=O 14142033 BMMKRDMLHVUQMX-JTQLQIEISA-N 318.399 -0.758 0 40 DBAB C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)O)CC2)C[C@@H](C)O1 35680407 SFKXLEVEXICQOW-GHMZBOCLSA-N 321.399 -0.957 0 40 DBAB CC(=O)NCC1CCN(S(=O)(=O)c2cnn(C)c2)CC1 44944825 CRKSZNROLXABLR-UHFFFAOYSA-N 300.384 -0.043 0 40 DBAB CC(C)CN(CC(N)=O)S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 46060765 JFNACLWGANFSEF-PHIMTYICSA-N 307.416 -0.216 0 40 DBAB CC(C)=CC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1 59923995 GNHRSPGJPMUHOR-UHFFFAOYSA-N 307.350 -0.228 0 40 DBAB Cc1cc(=O)c(O)c(CN2CCN(CC(=O)N(C)C)CC2)o1 71279579 SQWQQVBOIQGBGA-UHFFFAOYSA-N 309.366 -0.140 0 40 DBAB CNC(=O)CN1CCN(C(=O)Cc2n[nH]c3ccccc23)CC1 85429120 BRMUYWRDYBKEDH-UHFFFAOYSA-N 315.377 -0.004 0 40 DBAB O=C1C[C@H]2[C@@H](CCN2c2ncccn2)N1CCN1CCOCC1 107198516 KCMLQQNLIKYFOA-KGLIPLIRSA-N 317.393 -0.012 0 40 DBAB CN1CCN(C(=O)CN2CCCCCC2=O)C[C@@H](C(N)=O)C1 257280793 OMLPNHJJAWIXRG-LBPRGKRZSA-N 310.398 -0.736 0 40 DBAB CC(C)(C(=O)N1CC[C@@](O)(CN2CCOCC2)C1)n1cncn1 257313667 UTONGXOEAMBQML-OAHLLOKOSA-N 323.397 -0.691 0 40 DBAB CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](OC(C)=O)[C@H]2OC(C)=O 4683255 JBXFFCVIQJCKLE-NDCWEZFPSA-N 302.235 -0.937 0 40 DBAB Cc1nn(C)c(C)c1/C=c1\sc2nc(=O)c(C)nn2c1=O 9304101 MXUKMGVSBMCYEE-YHYXMXQVSA-N 303.347 -0.282 0 40 DBAB NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 12538968 VYDVSNWCFWOAMR-ZDUSSCGKSA-N 305.334 -0.402 0 40 DBAB CN(C)c1nc(N)nc(CN2C(=O)NC3(CCCC3)C2=O)n1 16339176 PWWTXORJWFLLPG-UHFFFAOYSA-N 305.342 -0.116 0 40 DBAB NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(O)nn2)cc1 21904047 OUTXRTHKJVDUJO-UHFFFAOYSA-N 322.346 -0.099 0 40 DBAB COCCCNC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21 40287885 LRZYCUKMLBWBMA-LBPRGKRZSA-N 305.334 -0.027 0 40 DBAB C[C@@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)O1 40479518 STIASXHXVPGMAG-XIJCSBCJSA-N 307.350 -0.267 0 40 DBAB Cc1[nH]ncc1CCCNC(=O)NC1CCN(CC(N)=O)CC1 45401306 JTOOPHALEVFHTG-UHFFFAOYSA-N 322.413 -0.100 0 40 DBAB O=C(O)[C@@H]1[C@@H]2C(=O)N([C@@H]3CN4CCC3CC4)C[C@@]23C=C[C@H]1O3 100899265 RLJSXOYOJXBROB-VBTGVMJWSA-N 304.346 -0.053 0 40 DBAB NCCC(=O)N1CCC[C@@]2(CC1)Cc1c(N)nc(N)nc1O2 257291768 QINUAOQQXDKVJJ-CQSZACIVSA-N 306.370 -0.324 0 40 DBAB CNC(=O)c1cn(C)nc1CC1CCN([C@@H]2COC[C@H]2O)CC1 257339571 ZCIWOCRSMUBRFX-HUUCEWRRSA-N 322.409 -0.206 0 40 DBAB CN(C)CC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21 306126782 FFEXCTHCVYEESX-LLVKDONJSA-N 301.416 -0.002 0 40 DBAB Cc1ccnc([C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C2)n1 607854468 SZQRJGSJFYXYIN-SNVBAGLBSA-N 303.322 -0.347 0 40 DBAB CC(=O)N[C@H]1[C@H](O)O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 5227711 OIXDAEIOQFFRMF-QFEQQRJNSA-N 309.318 -0.317 0 40 DBAB O=C(Cn1nnn(-c2ccccc2Cl)c1=O)N1CCOCC1 10198283 ARZHUJBWXFXEMP-UHFFFAOYSA-N 323.740 -0.059 0 40 DBAB CCCCN1C(=O)C(=O)N(Cc2cc(=O)n(C)c(=O)n2C)C1=O 10889945 WMCTULUYFZGXDG-UHFFFAOYSA-N 322.321 -0.825 0 40 DBAB CN1CCN(NC(=O)CN(CC(=O)O)c2ccccc2)CC1 34926515 CFWANKOKNOFKIB-UHFFFAOYSA-N 306.366 -0.144 0 40 DBAB Cc1nnc(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)o1 38679994 PPLORKMOMAKZTC-UHFFFAOYSA-N 315.289 -0.302 0 40 DBAB CN1CCCN(C(=O)NCCCN(C)S(C)(=O)=O)CC1 65439926 BFIKGDKCGHLHPN-UHFFFAOYSA-N 306.432 -0.385 0 40 DBAB CC1(C)NC(=O)N(CCN2CCO[C@H](Cn3cncn3)C2)C1=O 69981421 WOUFCBUJACZWSQ-NSHDSACASA-N 322.369 -0.691 0 40 DBAB CC1(C)OCC2(CO1)CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2 70640740 XNEFFHRYTCVOPU-UHFFFAOYSA-N 323.349 -0.462 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccoc3C)C[C@H]21 96054328 XPAXNTJBJJOLKX-OLZOCXBDSA-N 307.350 -0.141 0 40 DBAB O=C1CO[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]2N1 107801110 NABJKNITXUCGDQ-MNOVXSKESA-N 300.311 -0.286 0 40 DBAB CCCN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O 643585667 WZOCAZODDIPIER-KOHVRMMGSA-N 309.366 -0.208 0 40 DBAB O[C@@H]1COC[C@@H]1N1CCN(c2ccnc(N3CCCC3)n2)CC1 2087122253 OGYXKASJQOHQAY-UONOGXRCSA-N 319.409 -0.042 0 40 DBAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCOC)c2ccccc21 9340562 UGEIOOKGYDWORI-LBPRGKRZSA-N 305.334 -0.027 0 40 DBAB CN(C)CCCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 17056261 NCXGDIRELJOXFU-UHFFFAOYSA-N 304.350 -0.242 0 40 DBAB Cc1noc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)n1 32777747 NTWPTPCIAQACQR-UHFFFAOYSA-N 315.399 -0.164 0 40 DBAB CN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCN1S(C)(=O)=O 41997316 BWWSRHXIIPEKMQ-NSHDSACASA-N 300.384 -0.198 0 40 DBAB CC(C)N1C[C@@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O 46199432 UAKXFTFJZIBJOJ-QWRGUYRKSA-N 302.396 -0.206 0 40 DBAB C[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1N1CCOCC1 76053083 VGYYUPZNDDKGRC-WCQYABFASA-N 306.366 -0.427 0 40 DBAB Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)nc1 95348600 YBKZREYIEKBUDN-UHFFFAOYSA-N 310.335 -0.412 0 40 DBAB CCOCC(=O)NC[C@@H]1Cn2nnc(-c3cnn(C)c3)c2CO1 96199181 BXJFXODHBGANLV-LLVKDONJSA-N 320.353 -0.270 0 40 DBAB COCCN1CC[C@H](C(=O)NCCNC(=O)c2cccnc2)C1 97717146 WKWPQPNGLNJMAR-AWEZNQCLSA-N 320.393 -0.104 0 40 DBAB CN(C)CCNc1c(NCC(C)(C)N2CCOCC2)c(=O)c1=O 101694778 XSZNRNBVGLAPQE-UHFFFAOYSA-N 324.425 -0.221 0 40 DBAB Cc1nc(C)n(CCC(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)n1 257291482 QHCXMYKYWYJJDN-CYBMUJFWSA-N 322.413 -0.484 0 40 DBAB COCC(=O)N1C[C@@H]2OCCS(=O)(=O)N(CC(C)C)[C@@H]2C1 1534639796 FIJPJVWTVFQCQU-NEPJUHHUSA-N 320.411 -0.470 0 40 DBAB Cn1ncnc1CN1CCO[C@H](C(=O)N2CCSCC2)C1 1888900962 NUFOOMOGYQPBTH-NSHDSACASA-N 311.411 -0.409 0 40 DBAB CCOC(=O)[C@@]12OC(=O)C[C@@H](N[C@@H]1C(=O)OC(C)(C)C)[C@H]2O 5618476 KNHQTCCSMGHUQX-AKAIJSEGSA-N 315.322 -0.722 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)N3C[C@@H](C)O[C@H](C)C3)cnc21 13531559 PUPXBENOWUVHGU-NXEZZACHSA-N 320.353 -0.356 0 40 DBAB NC(=O)C(NC(=O)NCCOc1cccc(Cl)c1)C(N)=O 48449690 ICXVTSKGWMOXBX-UHFFFAOYSA-N 314.729 -0.643 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)CCn2cccn2)C1 65446427 MOAZGHDTTJNKDX-NSHDSACASA-N 300.384 -0.187 0 40 DBAB Cc1cnn(C)c1S(=O)(=O)N[C@H](C(=O)O)[C@@H]1CCOC1 517906790 IGLPWKWHJOMWCV-BDAKNGLRSA-N 303.340 -0.503 0 40 DBAB CC(=O)CN1C(Br)=N[C@H]2[C@@H]1C(=O)N(C)C(=O)N2C 32067 KKOITUWXCQEYGT-RNFRBKRXSA-N 317.143 -0.140 0 40 DBAB C[C@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)S(C)(=O)=O 71864391 XVIIYFYIUOFAJP-VXGBXAGGSA-N 320.455 -0.029 0 40 DBAB O=C(CCCN1C(=O)CNC1=O)N[C@H]1CCc2nccn2C1 72278569 UWXGLTQZHPVVED-JTQLQIEISA-N 305.338 -0.354 0 40 DBAB CN(C)S(=O)(=O)NCC(=O)Nc1ccc(-n2cncn2)cc1 75582307 RTZCFRQMEDASTI-UHFFFAOYSA-N 324.366 -0.398 0 40 DBAB CN1CCN(C(=O)[C@H]2CO[C@@H]3CN(c4ccncn4)C[C@@H]32)CC1 96216055 QIIATAZJFYEDJK-HZSPNIEDSA-N 317.393 -0.298 0 40 DBAB O=C(Nc1nn[nH]n1)[C@H]1CC(=O)N(CCc2ccc(O)cc2)C1 524732381 XPKGURNAZWFDDP-JTQLQIEISA-N 316.321 -0.065 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@H](O)CN1c1ccccc1 41936 FUDCFIRQRAKLQN-SNVBAGLBSA-N 313.317 -0.064 0 40 DBAB CO[C@H]1[C@@H](C)[C@H](COS(=O)(=O)O)O[C@@H](OC)[C@H]1OC 22060083 LZNLZLMVNMSUKB-BQHMLIOBSA-N 300.329 -0.157 0 40 DBAB in-vitro CCn1cnnc1CNC(=O)NCC1(C(N)=O)CCOCC1 46965183 IZWCCLLGRIIPQM-UHFFFAOYSA-N 310.358 -0.621 0 40 DBAB COc1ccc(C(=O)Cn2nnc(C(N)=O)c2C(N)=O)cc1 98212693 BROSWAFQPFRXIL-UHFFFAOYSA-N 303.278 -0.633 0 40 DBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1cnc(O)nc1O 575421149 NEOPZTYUJPMOEY-LURJTMIESA-N 302.312 -0.556 0 40 DBAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O 1575982 FGEFRNRUJYXIDD-KOLCDFICSA-N 309.322 -0.736 0 40 DBAB CC(C)(C)CC(=O)N[C@H]1CO[C@@H]2[C@H](OCC(N)=O)CO[C@H]12 4222738 SONQJYNSBDWLIL-HIAZDOBYSA-N 300.355 -0.425 0 40 DBAB biogenic,in-vitro C[C@@H]1COCCN1C(=O)NC1CCN(S(C)(=O)=O)CC1 44967584 RZQWRQDSWVVYAR-SNVBAGLBSA-N 305.400 -0.159 0 40 DBAB O[C@H](CN1CCOCC1)CN1CCC[C@H](Cn2cncn2)C1 69628216 NHHFSWNRXCAQPP-LSDHHAIUSA-N 309.414 -0.317 0 40 DBAB CN1C[C@H](C(=O)N2CCCN(Cc3cnn(C)c3)CC2)CC1=O 69895002 BLZCOHNUNGYTQY-CQSZACIVSA-N 319.409 -0.067 0 40 DBAB COC(=O)c1cn(CC(=O)N[C@H](C(=O)OC)C(C)(C)C)nn1 72310386 VYUFWFUIDHEUPM-SNVBAGLBSA-N 312.326 -0.231 0 40 DBAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCCN1CCCC1=O 102331399 LDUVVSZUEINDHN-UKJIMTQDSA-N 308.334 -0.231 0 40 DBAB COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCC1)C2 604381653 JLRBCASHSJMBOL-CQSZACIVSA-N 309.410 -0.217 0 40 DBAB biogenic,in-vitro CCN1C[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)OCC1=O 1565545322 ZFUMXCRWYWVIOM-AWEZNQCLSA-N 308.338 -0.500 0 40 DBAB Cc1c(CC(=O)NC[C@@H](O)CO)c(=O)oc2cc(O)cc(O)c12 12892805 DVDYNQTZKIFELQ-SECBINFHSA-N 323.301 -0.475 0 40 DBAB biogenic COCC(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 23134156 FWILLIMZMCJDDN-UHFFFAOYSA-N 316.365 -0.047 0 40 DBAB CS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2N)CC1 44831511 SNIAWLNHOHWZDY-UHFFFAOYSA-N 312.395 -0.216 0 40 DBAB COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)[C@H]1CCC(=O)O1 84456847 GGVHQYIIRIERJU-NXEZZACHSA-N 315.322 -0.061 0 40 DBAB C[C@@H]1C[C@@H]1C(=O)OCCN(C)S(=O)(=O)N1CCOCC1 95394208 CVPJAZNVHKWOTG-MNOVXSKESA-N 306.384 -0.306 0 40 DBAB NC(=O)CNC(=O)[C@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2 223369845 RZQYLDLBEQAZND-SNVBAGLBSA-N 319.317 -0.492 0 40 DBAB CO[C@@H]1CNC[C@H]1NC(=O)c1cc(Cn2cc(C)cn2)on1 1548338120 VPBKCUWIZOQEBJ-CHWSQXEVSA-N 305.338 -0.056 0 40 DBAB COC(=O)c1ccccc1NC(=O)[C@@H](CC(=O)O)NCCO 2146036 SYULAUWHAIOKBX-LLVKDONJSA-N 310.306 -0.163 0 40 DBAB biogenic Nc1c(C(=O)CSc2ncn[nH]2)c(=O)[nH]c(=O)n1C1CC1 8229771 OHCBLLNMXOFWGG-UHFFFAOYSA-N 308.323 -0.453 0 40 DBAB O=C(O)CCN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 35125650 VOOIMZVVKNAUTL-SNVBAGLBSA-N 304.368 -0.960 0 40 DBAB C[C@@H](NC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1 36579889 HVHTVDKDNJWWKN-MRVPVSSYSA-N 302.290 -0.121 0 40 DBAB O=C(C[C@H]1NC(=O)NC1=O)Nc1ccc(-n2cccn2)nc1 44248476 LESGACAKLFROLI-SECBINFHSA-N 300.278 -0.196 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)c2ccc(C(=O)NC)nc2)CC1 71881817 ORHSJFWMDPVPOX-ZDUSSCGKSA-N 320.393 -0.030 0 40 DBAB CNC(=O)[C@@]12CCC3(CCNCC3)[C@@H]1CN(S(C)(=O)=O)C2 96143717 RQSHXQXJHUAZNK-SMDDNHRTSA-N 315.439 -0.226 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccs3)C2)C1=O 225381429 FVFHXEACLXEMII-PWSUYJOCSA-N 321.402 -0.264 0 40 DBAB biogenic,in-vitro Cc1cc(-c2noc(CNC(=O)CN3C(=O)CCC3=O)n2)no1 225812621 DUXSNUNGOPRHSN-UHFFFAOYSA-N 319.277 -0.202 0 40 DBAB CN(C)C(=O)CN1C[C@H]2OC[C@H](CNc3ncccn3)[C@H]2C1 247975063 IGTJGHBHHTUTMP-YNEHKIRRSA-N 305.382 -0.077 0 40 DBAB CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C(=O)C3CC3)CCN21 253405367 SEPBWMBRCQHNJH-LBPRGKRZSA-N 315.439 -0.037 0 40 DBAB biogenic,in-vitro CNC(=O)[C@@]1(C)CN(C(=O)c2cnn3cccnc23)CCO1 257236863 HEBNRKGXMVGTOK-CQSZACIVSA-N 303.322 -0.294 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CCN2CCCC2=O)[C@@H]1O 585284417 ICSGKBZIVCUPOX-GYSYKLTISA-N 300.355 -0.863 0 40 DBAB CO[C@H]1[C@H](CNC(=O)CCN2CCCC2=O)COC[C@H]1OC 643585688 ZLKIUJPHWPVCEO-JMSVASOKSA-N 314.382 -0.209 0 40 DBAB COCCn1[nH]nnc1=NC(=O)c1c2c(nn1C)CCCC2 906297952 QJIOBUYXDUPFPX-UHFFFAOYSA-N 305.342 -0.394 0 40 DBAB Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]2OC(=S)O[C@H]21 4823807 DGJYEBVIXPGGMN-HGOUYRHRSA-N 309.307 -0.633 0 40 DBAB CCCn1nc(C(=O)NC2CCN(CC(N)=O)CC2)ccc1=O 44907073 ABOYOWCJUMSYCG-UHFFFAOYSA-N 321.381 -0.667 0 40 DBAB CS(=O)(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1 247559066 YGZPMHBVOYPYGO-LLVKDONJSA-N 314.367 -0.247 0 40 DBAB O=S1(=O)C[C@@H](N(CCO)Cc2cccc(F)c2)[C@@H](O)C1 575420046 DSXVUNUWFYTNDI-OLZOCXBDSA-N 303.355 -0.222 0 40 DBAB COC(=O)c1ccc(OC[C@H](O)CN(CCO)CCO)cc1 2329436 DGJAVMBYZVZEAL-CYBMUJFWSA-N 313.350 -0.501 0 40 DBAB biogenic CC(C)[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 3985217 ZNMIXAAOVBPWSK-GFCCVEGCSA-N 319.317 -0.085 0 40 DBAB biogenic Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F 13828163 WDDPHFBMKLOVOX-GJZVLKFRSA-N 303.681 -0.349 0 40 DBAB biogenic,in-vitro Cc1nc(CN2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)cs1 37818578 BGINKMUJIFEWCZ-STQMWFEESA-N 310.423 -0.181 0 40 DBAB CN(Cc1cnn(C)c1)C(=O)NC[C@@H]1CCS(=O)(=O)C1 45654843 HLJPGRFTPNGULR-JTQLQIEISA-N 300.384 -0.004 0 40 DBAB C[C@H]1CN(C)CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 89937770 RVDPLGNOXPNTDB-QRGHLMKCSA-N 306.366 -0.740 0 40 DBAB Cc1c(C(=O)NCc2nc[nH]n2)cnn1[C@H]1CCS(=O)(=O)C1 95955825 FRTFULUSEHJHAK-VIFPVBQESA-N 324.366 -0.401 0 40 DBAB COc1nccnc1O[C@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1 225805832 XPCSTYPKCWPCHR-VHSXEESVSA-N 306.322 -0.257 0 40 DBAB CC(=O)N1CCN(C(=O)c2coc(C)n2)C[C@@H]1C(=O)N(C)C 257216413 CULJBOYCRRSUDY-GFCCVEGCSA-N 308.338 -0.256 0 40 DBAB O=C(NC[C@]1(O)CCN(c2cnccn2)C1)C1CCOCC1 257248078 JBZXYCDCNMLKMI-OAHLLOKOSA-N 306.366 -0.039 0 40 DBAB COCCN1CCOC[C@@]2(C1)CN(C(=O)COC)CCO2 2055815426 PIQFZYDQCZMBKE-CQSZACIVSA-N 302.371 -0.791 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)c2cccs2)c(=O)n(C)c1=O 3244073 RPMQATVTIVOHAJ-UHFFFAOYSA-N 323.330 -0.233 0 40 DBAB Cc1cnc2c(c1N1CCC(O)CC1)c(=O)n(C)c(=O)n2C 12226540 UISJFPOCGQSNDO-UHFFFAOYSA-N 304.350 -0.098 0 40 DBAB C[C@]1(NC(=O)CNC(=O)c2ccco2)CCS(=O)(=O)C1 22550417 PJSFVDYSCLXIOB-LBPRGKRZSA-N 300.336 -0.297 0 40 DBAB C[C@H]1CN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)C[C@H](C)O1 40505740 LLISRCQWRFLPRV-IUCAKERBSA-N 318.333 -0.129 0 40 DBAB COc1ccnc(N2CCN(CC(=O)N3CCNC3=O)CC2)n1 71824796 CQLBCIOSQKUILB-UHFFFAOYSA-N 320.353 -0.841 0 40 DBAB CNC(=O)NC(C)(C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1 76052248 UOSWQEKMGDKRFD-RYUDHWBXSA-N 312.414 -0.127 0 40 DBAB CC(C)(C)[C@H](O)CN1CCN(C(=O)CNS(C)(=O)=O)CC1 89621500 CSGGMRNQUPATPD-LLVKDONJSA-N 321.443 -0.913 0 40 DBAB CNC(=O)CO[C@H]1CO[C@]2(CCN(C(=O)c3ccn(C)n3)C2)C1 96072324 HEESZAYWRBUHSD-IAQYHMDHSA-N 322.365 -0.444 0 40 DBAB CC(=O)N1CCN(C(=O)Cc2csc(C)n2)C[C@@H](C(N)=O)C1 257288433 PUEBLDMPXBLQHY-NSHDSACASA-N 324.406 -0.214 0 40 DBAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCCCN1CCOCC1 40284726 IARJKZNAXWQMRB-UHFFFAOYSA-N 323.397 -0.186 0 40 DBAB COc1nn(C)cc1C(=O)NCC(=O)NCc1nnc(C)o1 49030647 NOEJENXYDNEHGL-UHFFFAOYSA-N 308.298 -0.834 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1ccncc1 77265227 SEJXLKPZQHVYSR-KFWWJZLASA-N 320.393 -0.719 0 40 DBAB biogenic,in-vitro CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccnn2C)CC1 226746247 PHPUCLIPLPKAMU-UHFFFAOYSA-N 323.353 -0.549 0 40 DBAB O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]12 1565552839 YLNSMKOEVOTLEK-KIJLLGNVSA-N 319.361 -0.239 0 40 DBAB CC(=O)[C@@H](C)N1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5147961 QUCSXYBFIBLJOS-MRVPVSSYSA-N 318.337 -0.393 0 40 DBAB CNC[C@@](C)(O)C(=O)C1=NNC[C@@H]1c1ccc2c(c1)OCO2 5530884 FCHPKITWYXVKOI-MEBBXXQBSA-N 305.334 -0.002 0 40 DBAB CNC(=O)NC(=O)[C@H](C)N1CCN(C(=O)c2ccoc2)CC1 27468571 OCTPXEZVCWUVQO-JTQLQIEISA-N 308.338 -0.119 0 40 DBAB Cc1noc([C@@H]2CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)C2)n1 54674242 GXYUDHJZEQMQRB-SNVBAGLBSA-N 319.321 -0.366 0 40 DBAB C[C@H]1CN(CCN2C(=O)NC(C)(C)C2=O)CCN1C[C@@H](C)O 71864469 BNMFUOHFNAEYIB-NWDGAFQWSA-N 312.414 -0.296 0 40 DBAB COc1cc2c(nn1)CCN(Cc1cc(=O)n(C)c(=O)n1C)C2 84303534 VBAJQZBKCQIBAL-UHFFFAOYSA-N 317.349 -0.559 0 40 DBAB CCc1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)s1 575425318 XYWPMRXDDKLECZ-NTSWFWBYSA-N 304.422 -0.039 0 40 DBAB Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccccc1 2500671 MIFYWZXVJVWMNV-UHFFFAOYSA-N 311.323 -0.640 0 40 DBAB CNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3335453 RQWGZIOVIQPFJP-UHFFFAOYSA-N 306.727 -0.110 0 40 DBAB CCOC(=O)CC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)OCC 5519293 QFJQPAUQGQZJEJ-ZJUUUORDSA-N 314.338 -0.344 0 40 DBAB O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H]1CCS(=O)(=O)C1 13552208 OQQGWUNQKILZHF-VIFPVBQESA-N 321.358 -0.231 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)N2CCO[C@H](C)C2)n(C)c1 25876593 ZLQSVDUJZHPEBJ-SECBINFHSA-N 301.368 -0.206 0 40 DBAB CC(C)N1C[C@@H](C(=O)NCCCN(C)S(C)(=O)=O)CC1=O 41421781 ISLONRUNIYQHOY-NSHDSACASA-N 319.427 -0.359 0 40 DBAB CNS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](C)COC)c1 58268685 GBKVYTZEEBQVIX-VIFPVBQESA-N 322.408 -0.092 0 40 DBAB Cc1cc(=O)oc2cc(O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 71405009 IMKMPQXQXHACFR-UTHQJWEXSA-N 322.313 -0.304 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@]2(CCN(C(=O)c3ccn(C)n3)C2)C1 96072325 HEESZAYWRBUHSD-XHDPSFHLSA-N 322.365 -0.444 0 40 DBAB COC[C@H]1C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](O)[C@@H]1O 225508265 XFCIIICXAOYRLV-JHEVNIALSA-N 301.364 -0.278 0 40 DBAB biogenic,in-vitro CNC(=O)[C@@H]1COC2(CN(C(=O)Cc3cccs3)C2)CN1C 248083510 RAMXFDCCKKTGFI-LBPRGKRZSA-N 323.418 -0.052 0 40 DBAB Cn1ccnc1CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1 1549162967 ZABCSNOGLZPZLY-GZBFAFLISA-N 318.381 -0.193 0 40 DBAB COCC(=O)NCCn1ncc2c(N3CCOCC3)ncnc21 11665908 GFLHCIFUJFCPQL-UHFFFAOYSA-N 320.353 -0.575 0 40 DBAB CCN1CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)CC1 16681488 FKHNXJOATGWTHD-LBPRGKRZSA-N 303.428 -0.178 0 40 DBAB COCCNC(=O)[C@H](C)N1CCN(CC(=O)NC2CC2)CC1 22913107 DSXOESALNBJJGR-LBPRGKRZSA-N 312.414 -0.966 0 40 DBAB Cc1cc(=O)n2nc(NC3CCN(CC(N)=O)CC3)sc2n1 48303488 BGFNEMKXRQSDND-UHFFFAOYSA-N 322.394 -0.179 0 40 DBAB CC(=O)N(C)CC(=O)NCc1ccnc(N2CCN(C)CC2)c1 48336919 HVLWSPJBXISDMU-UHFFFAOYSA-N 319.409 -0.072 0 40 DBAB Cc1ccc(=O)n(CC(=O)N2CCO[C@H](c3cnccn3)C2)n1 257238545 HLNFAINHCRBVPO-ZDUSSCGKSA-N 315.333 -0.058 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)Cc2cccs2)C[C@H]1O 257266621 MDTFDQVNCWOVHS-NXEZZACHSA-N 304.393 -0.589 0 40 DBAB CCN(C(=O)c1ccc2c(c1)OCO2)[C@@H]1COC[C@@H](O)[C@H]1O 585287221 UWRJAKGNWLCUJO-GYSYKLTISA-N 309.318 -0.002 0 40 DBAB COc1cnc(O[C@H]2CCN(CC(=O)N3CCOCC3)C2)nc1 2086950825 NOFANGZYHCXONP-LBPRGKRZSA-N 322.365 -0.203 0 40 DBAB COc1ccnc(N2CCN(C(=O)CCn3cncn3)CC2)n1 57253959 OXDGVJWSPOZFAP-UHFFFAOYSA-N 317.353 -0.184 0 40 DBAB O[C@H](CN1CCOCC1)CN1CCCC[C@@H]1Cn1cncn1 69810179 SAIMFCWYVJJTAB-HUUCEWRRSA-N 309.414 -0.174 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@H]2Cn2cccn2)c1=O 71866498 NUIBTYHZNRFBAQ-LBPRGKRZSA-N 317.349 -0.565 0 40 DBAB Cc1cn2c(n1)CC[C@H](NC(=O)CCNS(C)(=O)=O)C2 72279171 FHOXKOAEXILLFL-JTQLQIEISA-N 300.384 -0.438 0 40 DBAB Cc1cc(N2CC[C@H](O)C2)nc(C2CN(S(C)(=O)=O)C2)n1 72365310 OYMRUEPARVBAMZ-NSHDSACASA-N 312.395 -0.285 0 40 DBAB CC(=O)N1CCN(Cc2cnn(C)c2)C[C@]2(CC(=O)N(C)C2)C1 97952733 OPMGLFOEMFURBI-MRXNPFEDSA-N 319.409 -0.067 0 40 DBAB CC(=O)N[C@@H]1[C@@H](Oc2ccc(C)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 12378555 XLMQIFNHFQBSND-FQKPHLNHSA-N 311.334 -0.682 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)NCc3ccco3)cnc21 13531503 FGZDKMVFHYHSRI-UHFFFAOYSA-N 302.294 -0.083 0 40 DBAB C[C@@H](C(=O)N1CCOCC1)N1CCC(NS(C)(=O)=O)CC1 14199778 LDBMXEBMPCUSSV-NSHDSACASA-N 319.427 -0.753 0 40 DBAB C[C@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)O1 40479514 STIASXHXVPGMAG-SKUMGHAQSA-N 307.350 -0.267 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(Cc2nnnn2C2CC2)C1 41622431 WDJSJPBFOFWQAO-VIFPVBQESA-N 300.388 -0.478 0 40 DBAB CO[C@@H](C(=O)N1CCN(S(N)(=O)=O)CC1)c1ccccc1 50438302 VUNJSDCNUJLKQL-GFCCVEGCSA-N 313.379 -0.278 0 40 DBAB C[C@H]1CN(C(=O)Cn2ncn3nccc3c2=O)C[C@H]1N(C)C 78895552 MDWCYGWIOFVUBU-CMPLNLGQSA-N 304.354 -0.701 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccno3)C[C@@H]21 108531208 KTMUNENBNGYRNT-UWVGGRQHSA-N 315.351 -0.451 0 40 DBAB CS(=O)(=O)N1CCN(CC2CCOCC2)C[C@H](C(N)=O)C1 257202030 AKEALDAZOIAKFE-LBPRGKRZSA-N 319.427 -0.908 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)CCc2cccnc2)C[C@H]1O 257212990 CFSUPGHHWFJAGW-GDBMZVCRSA-N 321.377 -0.525 0 40 DBAB COc1cc2c(cc1CNC[C@@H]1COC[C@@H](O)[C@H]1O)OCO2 585285635 FTXDAXFEOXFTLM-HFAKWTLXSA-N 311.334 -0.118 0 40 DBAB COCCN1CC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2C1=O 1565542083 LEEHFMFHBTUQJH-WDEREUQCSA-N 307.354 -0.618 0 40 DBAB O=C(C[C@@H](NCCOCCO)C(=O)O)NCc1ccco1 16737518 CGABSDCTSTZMHS-LLVKDONJSA-N 300.311 -0.662 0 40 DBAB Cn1c(CSc2nc3[nH]ncc3c(=O)[nH]2)cc(=O)n(C)c1=O 40505062 UQSMWRRXWUHIBT-UHFFFAOYSA-N 320.334 -0.664 0 40 DBAB CS(=O)(=O)NCCNC[C@]1(O)CCCN2CCCC[C@@H]21 63856783 JTHOHCKZMLSNRB-CHWSQXEVSA-N 305.444 -0.495 0 40 DBAB CN1CCC[C@H](CN2CCN(C(=O)CN3CCOCC3)CC2)C1 65497913 MPWXDRWJYYRCEV-INIZCTEOSA-N 324.469 -0.195 0 40 DBAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2CCOCC2)n(C)n1 71921300 RBFWHPPGCXAWKM-NSHDSACASA-N 310.354 -0.069 0 40 DBAB CCOCC(=O)N1CCOC[C@H]1c1[nH]ncc1S(C)(=O)=O 257281010 ONHDOESFGPIEPS-VIFPVBQESA-N 317.367 -0.250 0 40 DBAB CN1CCN(C[C@@]2(O)CCN(C(=O)c3cnn(C)c3)C2)CC1 257307765 TUAGUIKOKSHNHG-HNNXBMFYSA-N 307.398 -0.756 0 40 DBAB CC(=O)c1c(O)n(CCCCCCNC(N)=O)c(=O)[nH]c1=O 4029355 ICJZZRPJUJECKJ-UHFFFAOYSA-N 312.326 -0.327 0 40 DBAB biogenic C[C@@H](C(N)=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 40487666 PCWMLJLBHFMUEZ-LBPRGKRZSA-N 318.443 -0.401 0 40 DBAB C[C@H]1CCCN(CCCNC(=O)Cn2ccc(=O)n(C)c2=O)C1 40535613 CKEAHWQPRIZXDY-ZDUSSCGKSA-N 322.409 -0.215 0 40 DBAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)NC(C(N)=O)C(N)=O 48448121 IGCRXNARLWHCAN-BDAKNGLRSA-N 300.359 -0.780 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1ccnc(-n2cncn2)c1 53798103 HCCGSHRVUAMYQM-UHFFFAOYSA-N 324.366 -0.669 0 40 DBAB Cc1cnn(C[C@H](C)NCC(=O)N[C@H]2CCCCNC2=O)c1 69510957 FTEFFQUBAMOBHX-STQMWFEESA-N 307.398 -0.045 0 40 DBAB C[C@@]12C=C[C@@](C)([C@H]3C(=O)NC(=O)[C@@H]31)[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]12 101475291 JUKGLXWMLJXYLC-DKDPGVGMSA-N 300.314 -0.394 0 40 DBAB O=C(Cn1cccc1)NCCn1c(=O)[nH]c2ncccc2c1=O 225795571 BYDLBNSNWKBINN-UHFFFAOYSA-N 313.317 -0.297 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(N(C)C)nc2)[C@@H]1O 643585452 MDOAMYWVKAJCSA-BZPMIXESSA-N 309.366 -0.100 0 40 DBAB COc1cc(F)c(S(=O)(=O)N2CCNC(=O)C2)cc1OC 27946151 QHZQCCCZPXJRKY-UHFFFAOYSA-N 318.326 -0.037 0 40 DBAB O=C([C@@H]1CCCN1c1ccc2nnnn2n1)N1CCOCC1 40511171 RNDLECZZBGKPDU-JTQLQIEISA-N 303.326 -0.653 0 40 DBAB C[C@@H](CN1CCOCC1)NC(=O)[C@@H]1CCCN1S(C)(=O)=O 44940448 IWOCZDDKZKFNDE-RYUDHWBXSA-N 319.427 -0.753 0 40 DBAB O=C(Cn1c(-c2cnccn2)noc1=O)NCC(F)(F)F 69535916 JFMYJVUDUXRASW-UHFFFAOYSA-N 303.200 -0.028 0 40 DBAB COCC(=O)N[C@@H]1CN(Cc2cccc(OCCO)c2)C[C@H]1O 257227750 FQSOHJKLXSRPGA-HUUCEWRRSA-N 324.377 -0.635 0 40 DBAB CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1 575423002 NHCSQFCZYKRDHE-NWDGAFQWSA-N 319.404 -0.145 0 40 DBAB CC(=O)N[C@H]1[C@H](Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 5234416 FRBANKZKTRTKBB-KSTCHIGDSA-N 313.375 -0.278 0 40 DBAB CCCn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C 12232389 OSFXJECAIOLSHF-UHFFFAOYSA-N 320.397 -0.025 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)N3CCO[C@H]4CCC[C@@H]43)cnc21 53373923 KOOBTGVJWVVXGF-RYUDHWBXSA-N 317.349 -0.090 0 40 DBAB O=C(NCCNCc1ccccn1)C(=O)NCc1ccccn1 68604240 LVVAWUVPLLNDMQ-UHFFFAOYSA-N 313.361 -0.001 0 40 DBAB CNS(=O)(=O)c1ccccc1N1CCN(CC(N)=O)CC1 69080505 HAXDMZLZFSKRNI-UHFFFAOYSA-N 312.395 -0.798 0 40 DBAB O=C(CN1CCO[C@@H](Cn2cncn2)C1)NCc1ccco1 70005077 NYIOQEMIFNQKQV-CYBMUJFWSA-N 305.338 -0.112 0 40 DBAB CS(=O)(=O)N1CC(C(=O)N2CCN(c3ccccn3)CC2)C1 70817781 FIQHMRDLYZMYRT-UHFFFAOYSA-N 324.406 -0.378 0 40 DBAB Cc1n[nH]c([C@@H]2CN(CC(=O)NC[C@@H]3CCCO3)CCO2)n1 76050370 IYSBAQMSTPONJD-RYUDHWBXSA-N 309.370 -0.218 0 40 DBAB COCCCOC1CN(C(=O)NCCN2CCOCC2)C1 95411879 BYMFISKHXUWMMS-UHFFFAOYSA-N 301.387 -0.235 0 40 DBAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)C(=O)O 218132581 LDSCKAFOWJVKAX-NQBHXWOUSA-N 313.331 -0.045 0 40 DBAB O=C(NC[C@]1(O)CN(Cc2ccncc2)C[C@H]1O)c1cc[nH]n1 257328160 XEKTVSKKKLXCKV-HIFRSBDPSA-N 317.349 -0.858 0 40 DBAB CC(=O)NCC(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1 257334595 YGPYISNHMYOQIV-GFCCVEGCSA-N 308.338 -0.522 0 40 DBAB CNC(=O)C[C@]1(COC)CN(C(=O)Cn2ccnc2C)CCO1 585277985 OISIHWUMBCDVLB-OAHLLOKOSA-N 324.381 -0.428 0 40 DBAB Cc1cc(N2CCC[C@H](NS(C)(=O)=O)C2)n2ncnc2n1 642326850 UUZUOWKBRQRYBZ-JTQLQIEISA-N 310.383 -0.049 0 40 DBAB COCCNC(=O)[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@H]2OCC[C@H]21 1565547348 PXRVRQFOAKLVLN-DMDPSCGWSA-N 322.365 -0.351 0 40 DBAB Cn1cnc(C(=O)N2C[C@H]3O[C@H](C[C@H]3C(=O)NCC3CC3)C2)n1 1565556170 XQFMAAVWHVHVOE-IJLUTSLNSA-N 319.365 -0.429 0 40 DBAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O 4017058 YVXVFUDIPSKCTF-ICCXJUOJSA-N 310.350 -0.309 0 40 DBAB C/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/C 6461259 LBGMQTOWYUCSNC-GGWOSOGESA-N 312.322 -0.543 0 40 DBAB CCCn1nnnc1CN1CCN(CC(=O)NC2CC2)CC1 20952459 CPGLYJHYUXPJNU-UHFFFAOYSA-N 307.402 -0.521 0 40 DBAB NC(=O)NC(=O)CCN1CCc2cc(S(N)(=O)=O)ccc21 22065305 JYRWWYDRLLKPIS-UHFFFAOYSA-N 312.351 -0.719 0 40 DBAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3ncccn3)CC2)N1 33028257 JSRUQQHJPHBUNF-SNVBAGLBSA-N 318.337 -0.887 0 40 DBAB NC(=O)Cn1nc2n(c1=O)-c1cc(Cl)ccc1C1=NCCN12 72348097 YQRSMKIKFZQSHA-UHFFFAOYSA-N 318.724 -0.247 0 40 DBAB CCS(=O)(=O)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1 96054394 UKXPJSOXKNALDC-KGLIPLIRSA-N 317.455 -0.183 0 40 DBAB CN1CC[C@]2(COCCN(S(=O)(=O)c3cn(C)cn3)C2)C1 96201929 WCPXQEHPOZLFDE-ZDUSSCGKSA-N 314.411 -0.237 0 40 DBAB CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)NC)CC2)O1 96263042 VHRMIAWFNBWBCD-JTQLQIEISA-N 307.354 -0.342 0 40 DBAB CCS(=O)(=O)N1C[C@H]2OC[C@H](CN3CCCC3=O)[C@H]2C1 306143747 YLINDNOCBKYNHI-QJPTWQEYSA-N 302.396 -0.095 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)[C@@H]2COc3ccccc3O2)[C@@H]1O 643585032 FYOHYCQBAZKEIZ-RABLLNBGSA-N 323.345 -0.035 0 40 DBAB CCOC(=O)Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)o1 4626230 BDMFQGURURHCHV-UHFFFAOYSA-N 306.278 -0.417 0 40 DBAB O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H]1CCS(=O)(=O)C1 6383823 LWPGQAODEJBFEY-SECBINFHSA-N 322.342 -0.414 0 40 DBAB CC(=O)NCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 6905330 QIXFTZUBNAXAPL-UHFFFAOYSA-N 313.379 -0.481 0 40 DBAB O=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1 8298539 ALAAMLURECZPNW-HONMWMINSA-N 305.382 -0.241 0 40 DBAB biogenic,in-vitro C[C@H](O)[C@H](NC(=O)Cc1nnc(O)c2ccccc12)C(=O)O 13552852 OPKGPTCVHCATKD-MADCSZMMSA-N 305.290 -0.172 0 40 DBAB O=S1(=O)C[C@@H](O)[C@H](NCCc2ccc3c(c2)OCCO3)C1 37487532 OUOKRIHSZSEEPG-VXGBXAGGSA-N 313.375 -0.252 0 40 DBAB CC[C@](C)(CNC(=O)CN(C)S(C)(=O)=O)N1CCOCC1 42774846 GKRCBKVTQAWVSD-CYBMUJFWSA-N 321.443 -0.505 0 40 DBAB CCOCCN1CCN(CC(=O)N2CCNC2=O)C[C@@H]1CC 69698079 QCSUAXJWOTVZPV-ZDUSSCGKSA-N 312.414 -0.029 0 40 DBAB CCCC[C@H](NC(N)=O)C(=O)N1CCN(C[C@@H](C)O)CC1 71871393 NDCOUTZQNDAKOD-NEPJUHHUSA-N 300.403 -0.262 0 40 DBAB COC[C@@H](NS(=O)(=O)c1ccc2c(c1)ncn2C)C(=O)O 547563165 QKJHFTQZIKZDKV-SNVBAGLBSA-N 313.335 -0.049 0 40 DBAB CC(C)(C)CC(=O)N1CCN2C(=O)N(CC(N)=O)C(=O)[C@@H]2C1 5415696 MFWRZLZMHUHOIA-VIFPVBQESA-N 310.354 -0.617 0 40 DBAB biogenic,in-vitro NC(=O)c1oc2ccccc2c1NC(=O)C(=O)NCCCO 10254176 OWGYKMKWQXOIJP-UHFFFAOYSA-N 305.290 -0.031 0 40 DBAB C[C@@]1(NC(=O)c2cccc(-n3cnnn3)c2)CCS(=O)(=O)C1 12810846 SQLFCDCHSHWIGA-CYBMUJFWSA-N 321.362 -0.031 0 40 DBAB NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 36389966 OQWYNUVSZLOEEB-UHFFFAOYSA-N 301.343 -0.383 0 40 DBAB CCCn1nc(C(=O)NCC2(C(N)=O)CCOCC2)ccc1=O 47931299 UQDZTPAGIDVAJP-UHFFFAOYSA-N 322.365 -0.335 0 40 DBAB COc1nn(C)cc1C(=O)NCC(=O)NCc1ccccn1 49030608 YSPMOYIFMRGJMA-UHFFFAOYSA-N 303.322 -0.130 0 40 DBAB NC(=O)c1cccc(CS(=O)(=O)C[C@H](O)Cn2cccn2)c1 58155620 QVLUZTPIBKAHRJ-CYBMUJFWSA-N 323.374 -0.042 0 40 DBAB Cn1c(C(F)(F)F)nn(CCNS(=O)(=O)C2CC2)c1=O 90591401 FMWYHHOTBILSPS-UHFFFAOYSA-N 314.289 -0.318 0 40 DBAB O=C1CO[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]2N1 96081557 NABJKNITXUCGDQ-GHMZBOCLSA-N 300.311 -0.286 0 40 DBAB CS(=O)(=O)N1C[C@H]2OC[C@H](C(=O)NCc3ccco3)[C@H]2C1 96219556 CGAKBAJRCFQKGP-GRYCIOLGSA-N 314.363 -0.198 0 40 DBAB CC(=O)NCCNC(=O)CN1CCO[C@@H](c2nccs2)C1 97199705 LMUUHNQMUJPSEC-LLVKDONJSA-N 312.395 -0.231 0 40 DBAB O=C(CN1CCC[C@@H]1Cn1cncn1)N[C@H]1CCCCNC1=O 106664799 NVSNBIJDJFUVIP-OLZOCXBDSA-N 320.397 -0.473 0 40 DBAB CC(=O)N1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)CC1 257268773 MNCYTXMXHJUKDN-ZIAGYGMSSA-N 321.381 -0.805 0 40 DBAB C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@@H](C)O[C@H](C)C1 16443470 DIAGBNAVIBBKTD-BBBLOLIVSA-N 324.381 -0.653 0 40 DBAB C[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)c1nncn1C 46963783 MKNIHHWMGNMMET-VIFPVBQESA-N 316.387 -0.837 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(CC(=O)NC[C@@H]2CCCO2)C1 66664854 MWXVICWREUQILU-RYUDHWBXSA-N 319.427 -0.705 0 40 DBAB COCCNC(=O)N1CCN([C@@H](C)C(=O)NC(C)C)CC1 78441786 BXJQRXJJWUROMR-LBPRGKRZSA-N 300.403 -0.127 0 40 DBAB CC(=O)N[C@@H](CSC[C@@H](O)C(N)=O)C(=O)OC(C)(C)C 96029151 WAGGQWFETBDNLY-DTWKUNHWSA-N 306.384 -0.588 0 40 DBAB in-vitro CN1CCN(c2c(NCCCn3ccnc3)c(=O)c2=O)CC1 101687458 TVNZBZCQJMTVKP-UHFFFAOYSA-N 303.366 -0.267 0 40 DBAB CC(=O)N1CCN(C(=O)Cn2nc(C)cc2C)C[C@H](C(N)=O)C1 257204096 ATAPIDKLRPKQMZ-CYBMUJFWSA-N 321.381 -0.708 0 40 DBAB CCc1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1 575425320 XYWPMRXDDKLECZ-RITPCOANSA-N 304.422 -0.039 0 40 DBAB COC[C@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 5060742 GQOMCOUNIUMONS-VIFPVBQESA-N 312.347 -0.018 0 40 DBAB COc1ccc(C(=O)N2CC(C(=O)N3CCN(C)CC3)C2)cn1 19748569 WEWPBTOYSFWLPF-UHFFFAOYSA-N 318.377 -0.064 0 40 DBAB CC(=O)c1c(C)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 67913321 JAFYVMQCMOZABG-TVKJYDDYSA-N 312.318 -0.624 0 40 DBAB biogenic,in-vitro O=C(O)[C@@H]1CC(=O)N(c2ccc(N(CCO)CCO)cc2)C1 70461237 FIZDQMDNRTXQKW-LLVKDONJSA-N 308.334 -0.085 0 40 DBAB CC(C)CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCNCC1 80191752 ZZEXLMQRJKNWHE-LBPRGKRZSA-N 303.428 -0.132 0 40 DBAB CO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1 96041924 VJOYVPWMQIDRSH-JBLDHEPKSA-N 301.368 -0.013 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)C3CCOCC3)C[C@H]21 96054339 BJSMZBIFFZRJRU-OLZOCXBDSA-N 311.382 -0.929 0 40 DBAB CN(C)CC(=O)N1CCC[C@@]2(CCCN2S(C)(=O)=O)C1 96215168 XTJZOGBOSXFDII-CYBMUJFWSA-N 303.428 -0.035 0 40 DBAB CC(C)Cn1c(N)c(NCCN2CCOCC2)c(=O)[nH]c1=O 96517621 IKJDBMKLZSKVEB-UHFFFAOYSA-N 311.386 -0.481 0 40 DBAB CC(C)=C1N=C2NC(=O)C[C@H](C(=O)NC[C@@H]3CCCO3)N2N1 101772194 MHVDOQULQOKCJM-VHSXEESVSA-N 307.354 -0.402 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)CCn2ccnc2C)CCN1C(C)=O 257263429 LPXDTGANPAGCQU-CYBMUJFWSA-N 321.381 -0.613 0 40 DBAB O=C(CN1CCN(CCO)CC1)N1CCC[C@H]1c1cnccn1 257294024 QSCYKKLICBHSSZ-HNNXBMFYSA-N 319.409 -0.250 0 40 DBAB Cc1nnc(S/C(=C/C2C(=O)NC(=O)NC2=O)C(=O)O)o1 408632048 IBCPTZYSMBCLTC-GORDUTHDSA-N 312.263 -0.579 0 40 DBAB O=S(=O)(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)cc1 585287316 XLAFFDJUXOTUMO-FXAINCCUSA-N 305.327 -0.528 0 40 DBAB Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O 952844613 AMGUNIXYSUXJLU-XGFWRYKXSA-N 321.337 -0.302 0 40 DBAB biogenic,in-vitro O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2)CC1 17358308 FZFOBWZFJGWKBP-UHFFFAOYSA-N 314.345 -0.115 0 40 DBAB Cn1c(=O)[nH]cc(C(=O)Nc2ccc(-n3cnnn3)cc2)c1=O 70634692 AQMSZNPNYJHYEB-UHFFFAOYSA-N 313.277 -0.698 0 40 DBAB CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(C)(=O)=O 96041578 YNCBLSABBAJGFA-HOSYDEDBSA-N 306.384 -0.717 0 40 DBAB CS(=O)(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCO2)C1 247543940 TWRYRTNWNPDPSR-SNVBAGLBSA-N 300.340 -0.637 0 40 DBAB C[C@@]1(O)CN(Cc2cc[nH]n2)CC[C@H]1n1ccc(O)nc1=O 257262225 LKQVOWYFZWWDFN-BXUZGUMPSA-N 305.338 -0.130 0 40 DBAB O=C(N[C@@H]1CN(CC2CCOCC2)C[C@H]1O)c1cnccn1 257265836 MAOJFWMWTDSEFR-ZIAGYGMSSA-N 306.366 -0.322 0 40 DBAB CN(C(=O)Cn1cnc2ccccc2c1=O)[C@@H]1CC[C@@H](O)[C@@H]1O 257294109 QSMITGBKSDONKO-UMVBOHGHSA-N 317.345 -0.261 0 40 DBAB CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1OC(C)=O 1515366 XCLQOCSQUSRPDH-JFGNBEQYSA-N 312.278 -0.681 0 40 DBAB biogenic C[C@H](CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCOCC1 89900774 WFIQGPLAAVZAIE-VXGBXAGGSA-N 319.427 -0.464 0 40 DBAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@H](C)O 105102075 YVXVFUDIPSKCTF-XDTLVQLUSA-N 310.350 -0.309 0 40 DBAB COc1nccnc1O[C@@H]1CCCN(C(=O)CNC(C)=O)C1 225495236 MJVZLFANLRDSJF-LLVKDONJSA-N 308.338 -0.009 0 40 DBAB Nc1cccc([C@H]2CN(CC(=O)N3CCOCC3)CCO2)n1 257248955 JFZBMHQWKXKYLD-CYBMUJFWSA-N 306.366 -0.104 0 40 DBAB O=C(CN1CCCCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257320199 VVSPLCLOYXTPLH-HUUCEWRRSA-N 311.426 -0.234 0 40 DBAB CC(=O)N1CCN(C(=O)c2ncccc2C)C[C@H](C(N)=O)C1 257323388 WJYHBZLQEAHTLQ-GFCCVEGCSA-N 304.350 -0.204 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)[C@H]2COc3ccccc3O2)[C@@H]1O 643585029 FYOHYCQBAZKEIZ-QZKOUSHUSA-N 323.345 -0.035 0 40 DBAB Cn1ccnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)c1=O 1889001337 XPFNUANGWNHJEN-NSHDSACASA-N 324.406 -0.439 0 40 DBAB CC(=O)CN1C(Br)=N[C@@H]2[C@@H]1C(=O)N(C)C(=O)N2C 32066 KKOITUWXCQEYGT-RQJHMYQMSA-N 317.143 -0.140 0 40 DBAB NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)F)s1 5579305 JHGJJWFACYMJQC-UHFFFAOYSA-N 312.276 -0.553 0 40 DBAB C[C@H]1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C[C@H](C)O1 20026527 LRBCFMXOLFSSPM-IUCAKERBSA-N 307.354 -0.431 0 40 DBAB CCCn1c(N)c(C(=O)CN2C[C@H](C)O[C@@H](C)C2)c(=O)[nH]c1=O 23425536 UFYZUROVGCTVFS-UWVGGRQHSA-N 324.381 -0.179 0 40 DBAB CNC(=O)NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O 29963823 KIFZNENRXBSDHK-LBPRGKRZSA-N 304.350 -0.256 0 40 DBAB C[C@H]1COCCN1CC(=O)N1CCN(c2ncccn2)CC1 44914240 UAJPGTUPDXCSIR-ZDUSSCGKSA-N 305.382 -0.154 0 40 DBAB COCCN(CC(N)=O)S(=O)(=O)c1ccc(OC)cc1 58191483 UQJNKBVCGZHKMT-UHFFFAOYSA-N 302.352 -0.182 0 40 DBAB CC[C@@H](Sc1nnc(O)[nH]c1=O)C(=O)NCCCOC 71405374 IHNSUHBMQGXRLY-SSDOTTSWSA-N 302.356 -0.106 0 40 DBAB Cc1n[nH]c([C@@H]2CN(CC(=O)NC3CCOCC3)CCO2)n1 76048385 LNVXBZJPKCTAFS-LBPRGKRZSA-N 309.370 -0.218 0 40 DBAB Cc1n[nH]c([C@H]2CN(Cc3cc(=O)n(C)c(=O)n3C)CCO2)n1 76048807 UNFOCXCASDTZTQ-LLVKDONJSA-N 320.353 -0.916 0 40 DBAB CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@H]1OC(C)=O 79794578 XCLQOCSQUSRPDH-SCVCMEIPSA-N 312.278 -0.681 0 40 DBAB biogenic CC[C@@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCOC3)C2=O)CCO1 89949237 IYCBCFJPKKCCBK-QMTHXVAHSA-N 311.338 -0.665 0 40 DBAB CCCn1ccc(C(=O)N2CC[C@@](O)(CNC(C)=O)[C@H](O)C2)n1 257220104 DJOILTSCLPANBQ-UKRRQHHQSA-N 324.381 -0.633 0 40 DBAB CC(=O)NCC(=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 257335970 YMPYKACVDGIMPA-CYBMUJFWSA-N 319.352 -0.183 0 40 DBAB Cn1cc(S(=O)(=O)N[C@@H](CC(=O)O)C2CCOCC2)cn1 547616111 YDVYCPLGLIDHMK-NSHDSACASA-N 317.367 -0.032 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CCc2cnn(C)c2C)[C@@H]1O 643584941 AOPRWBYATNGIJJ-NFAWXSAZSA-N 311.382 -0.200 0 40 DBAB CN(C)Cc1nnc2n1CCCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565550408 CFFNNVKRMBOQFX-YABSGUDNSA-N 305.382 -0.036 0 40 DBAB O=C([C@H]1CN(c2ccc3nncn3n2)CCO1)N1CCCC1 1889119596 VIEHEFDPIWKLMB-LLVKDONJSA-N 302.338 -0.048 0 40 DBAB COc1coc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1=O 16850808 BQUXNUNQZJWGNW-UHFFFAOYSA-N 316.335 -0.634 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc[nH]c2=O)cc1 26522482 JHOGMJPUBGPVDE-UHFFFAOYSA-N 321.358 -0.005 0 40 DBAB NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36389876 AKTXLGDEWWNLRP-UHFFFAOYSA-N 323.418 -0.033 0 40 DBAB Cn1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1 71793457 ZPEQPHPINZJVJF-LBPRGKRZSA-N 312.395 -0.635 0 40 DBAB Cc1cc(C)nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1 72369775 WNGCRVOXHRHLJD-LLVKDONJSA-N 312.395 -0.041 0 40 DBAB O=C(c1cnccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 96054439 GNSJZLZOXDAJMM-OLZOCXBDSA-N 312.333 -0.004 0 40 DBAB CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)C2CC2)CC1 225780215 NALMMLSHNDTBPW-UHFFFAOYSA-N 311.429 -0.707 0 40 DBAB NC(=O)COc1ccccc1/C=c1\sc2ncnn2c1=O 256028185 XYDKHDIXWKIERE-YHYXMXQVSA-N 302.315 -0.437 0 40 DBAB CC(=O)NCC(=O)N1CCC[C@@H]1c1cncc(CNC(C)=O)n1 257275810 NQZJCSJDNIYYOP-CQSZACIVSA-N 319.365 -0.088 0 40 DBAB CN(C)C[C@@]1(O)CCN(C(=O)Cn2nc3ccccc3n2)C1 257341861 ZMFJVYJNQIGURH-HNNXBMFYSA-N 303.366 -0.044 0 40 DBAB CN(C)Cc1noc2c1C[C@H](NS(=O)(=O)N(C)C)CC2 2055730184 JJDUXXBDDDCUKO-SECBINFHSA-N 302.400 -0.011 0 40 DBAB COCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1 16052046 RABOVEUBYWRWOS-UHFFFAOYSA-N 302.352 -0.273 0 40 DBAB CCn1cc(/C=c2\sc3nc(O)c(N)c(=O)n3c2=O)cn1 17031163 ABBBHQFGXFEAER-CLTKARDFSA-N 305.319 -0.832 0 40 DBAB CN(C(=O)[C@H]1CC(=O)N(CC2CC2)C1)[C@@H]1CCS(=O)(=O)C1 40508807 HKGIBCSUOZHZEL-NWDGAFQWSA-N 314.407 -0.110 0 40 DBAB COCCNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 57355314 JEYKFDAKEBEQNH-UHFFFAOYSA-N 310.354 -0.203 0 40 DBAB O=C(CCn1ccnc1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257279327 OGBVWKLEFDBHKL-UMVBOHGHSA-N 308.382 -0.387 0 40 DBAB CC(=O)N1CCN(C(=O)CCn2nccc2C)C[C@H](C(N)=O)C1 257294837 QVYBZJNICMEUEI-CYBMUJFWSA-N 321.381 -0.626 0 40 DBAB CC(C)OCCS(=O)(=O)N1CCN(c2nnnn2C)CC1 531333723 IJDKUZXQVUHSQR-UHFFFAOYSA-N 318.403 -0.913 0 40 DBAB COC(=O)[C@H]1CC12CCN(C(=O)CN1C(=O)CCC1=O)CC2 575414154 REEQULTZWOEREP-SNVBAGLBSA-N 308.334 -0.063 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)CCCNc2ncccn2)[C@@H]1O 585286636 NTHDAKHOZFKKIN-BZPMIXESSA-N 324.381 -0.098 0 40 DBAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1ncn(C)n1)C2 1565550034 NFMJMLAVGHCJBV-QMTHXVAHSA-N 307.354 -0.476 0 40 DBAB CN(Cc1cn(C)cn1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 1615157590 OWFOYTPDHRFTKO-IIAWOOMASA-N 321.425 -0.434 0 40 DBAB O=C(COC(=O)c1cc(=O)[nH]c(O)n1)NCc1ccccc1 3331693 KQCYSOGGFOODTC-UHFFFAOYSA-N 303.274 -0.051 0 40 DBAB O=C1C[C@H](C(=O)O)c2c(nc(N3CCSCC3)[nH]c2=O)N1 40175463 QYJGMBOUWOUTNH-LURJTMIESA-N 310.335 -0.167 0 40 DBAB CN(CC(N)=O)C(=O)c1nc(N2CCOCC2)ncc1Cl 71829193 KGMKGBZCJTTYCP-UHFFFAOYSA-N 313.745 -0.476 0 40 DBAB CC(C)N1CCN(C(=O)c2cnc(N(C)C)nc2)C[C@H]1C(N)=O 72350973 UXFHKPPKMHFFNI-LBPRGKRZSA-N 320.397 -0.437 0 40 DBAB CN(CCO)[C@@H]1CCC[C@H](N2CCC(C(=O)O)CC2)[C@H]1O 257231561 GHGKFNGXCYVGMS-RDBSUJKOSA-N 300.399 -0.011 0 40 DBAB CC(=O)N1CCCN(C(=O)[C@@]2(C)CN(C(C)=O)CCO2)CC1 257252616 JVKZCKJSTHORIS-OAHLLOKOSA-N 311.382 -0.295 0 40 DBAB Cc1cnn(C)c1S(=O)(=O)N[C@@H](C(=O)O)[C@@H]1CCOC1 517906800 IGLPWKWHJOMWCV-RKDXNWHRSA-N 303.340 -0.503 0 40 DBAB CC(C)NC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1 1549163034 ZORCJHORNIENFX-YNEHKIRRSA-N 309.370 -0.009 0 40 DBAB CN(C)C(=O)CN1C[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565547862 ORZVEMLQGZEVJR-MNOVXSKESA-N 311.357 -0.116 0 40 DBAB O=c1n(-c2ccccc2)c(=O)n2c(=O)n(-c3ccccc3)c(=O)n12 1566694 JUNJLWPWKDPNEW-UHFFFAOYSA-N 322.280 -0.501 0 40 DBAB CO[C@H]1O[C@@H](CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4156419 OBVFJYUDIWPVKD-YYHQMBLXSA-N 320.294 -0.855 0 40 DBAB CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](OC(C)=O)[C@H]2OC(C)=O 4683258 JBXFFCVIQJCKLE-SSSAOXCUSA-N 302.235 -0.937 0 40 DBAB CO[C@H]1[C@@H](C)[C@@H](COS(=O)(=O)O)O[C@@H](OC)[C@H]1OC 22060091 LZNLZLMVNMSUKB-CVPUBMOQSA-N 300.329 -0.157 0 40 DBAB in-vitro CCS(=O)(=O)N1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1 32907617 UVJGGODGGWKMFR-UHFFFAOYSA-N 313.379 -0.081 0 40 DBAB O=C(Cn1cnnn1)NC[C@@H](c1ccccc1)N1CCOCC1 74094551 RAVGPNKSRRHUNL-AWEZNQCLSA-N 316.365 -0.137 0 40 DBAB CS(=O)(=O)NCC(=O)N1CCO[C@@H](c2cccc(N)n2)C1 257269666 MQWGDUQSPSWFBB-SNVBAGLBSA-N 314.367 -0.887 0 40 DBAB CCN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)CC1 257337016 YQZOMICEIUWCFB-ZIAGYGMSSA-N 307.398 -0.331 0 40 DBAB CCc1nn(C)c(OC)c1CNS(=O)(=O)c1cnnn1C 330095939 WLZNSVFBONNGAI-UHFFFAOYSA-N 314.371 -0.402 0 40 DBAB CCCn1c(N)c(C(=O)Cn2ccnc2C)c(=O)n(C)c1=O 30696848 DUMTWVVKSGXUFF-UHFFFAOYSA-N 305.338 -0.073 0 40 DBAB COC[C@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 40489761 UNWLUGFSGUPIFP-QMMMGPOBSA-N 306.322 -0.603 0 40 DBAB CCn1cnnc1CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 46964764 YNTOZKUYWCZUHD-SECBINFHSA-N 301.372 -0.374 0 40 DBAB C[C@H](O)CN1CCN(CC(=O)N(C)Cc2cnn(C)c2)CC1 69840919 QTRGVQPSAJPHSH-ZDUSSCGKSA-N 309.414 -0.623 0 40 DBAB C[C@@H]1C[C@H]1C(=O)OCCN(C)S(=O)(=O)N1CCOCC1 95394210 CVPJAZNVHKWOTG-GHMZBOCLSA-N 306.384 -0.306 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCC[C@@H](c2cnccn2)C1 257271091 MWUSQVOLCGEIAP-SNVBAGLBSA-N 303.322 -0.266 0 40 DBAB CNC(=O)CN1CC[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)C1 257286104 PKHGSQRYVZWPGN-YMTOWFKASA-N 319.369 -0.848 0 40 DBAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)[C@@H]1COc2ccccc2O1 643586285 UPQKOPLIVVUKCT-FIXIBIHLSA-N 323.345 -0.347 0 40 DBAB COCCNC(=O)NC(=O)CSc1n[nH]c(=O)n1C1CC1 13008412 JKAJFSOBMDHAQA-UHFFFAOYSA-N 315.355 -0.529 0 40 DBAB CN(C)CCNC(=O)C(=O)Nc1ccc(Cn2cncn2)cc1 13734449 DASDTRCGUQNHEV-UHFFFAOYSA-N 316.365 -0.057 0 40 DBAB COC(=O)c1nn(C)cc1NC(=O)c1nn(C)cc1C(=O)O 20616218 CZAJGZDWGMOGBN-UHFFFAOYSA-N 307.266 -0.109 0 40 DBAB Cc1noc([C@H](C)N2CCN(S(=O)(=O)N(C)C)CC2)n1 32804196 ZDYTYNGDBQNNAJ-VIFPVBQESA-N 303.388 -0.137 0 40 DBAB CN(C(=O)[C@H]1CC(=O)N(CC2CC2)C1)[C@H]1CCS(=O)(=O)C1 40508809 HKGIBCSUOZHZEL-RYUDHWBXSA-N 314.407 -0.110 0 40 DBAB NC(=O)C(NC(=O)NCCOc1ccc2c(c1)CCC2)C(N)=O 56485639 QFXOXEIQJBUXKY-UHFFFAOYSA-N 320.349 -0.808 0 40 DBAB Cn1c(=O)n(C)c(=O)n(CC(=O)c2ccc3c(c2)CCC3)c1=O 96180961 DFIMZEFHXHVAKX-UHFFFAOYSA-N 315.329 -0.383 0 40 DBAB CS(=O)(=O)N1C[C@H]2OC[C@@H](CC(=O)NCC3CC3)[C@H]2C1 96215551 HEDHSLLRMCNFMB-IJLUTSLNSA-N 302.396 -0.191 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)Cc2cccc(F)c2)C[C@H]1O 257252721 JVXBHEUHSOUUMT-GDBMZVCRSA-N 324.352 -0.171 0 40 DBAB Cc1c[nH]c([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1 257261531 LHSQUXXXAULOFW-JTQLQIEISA-N 305.338 -0.024 0 40 DBAB CCc1cc(C(=O)N2CCN(C(C)=O)C[C@@H](C(N)=O)C2)on1 257286428 PLODYTKGINNFOU-SNVBAGLBSA-N 308.338 -0.357 0 40 DBAB CN(Cc1cnn(C)c1)[C@H]1CCC[C@H](N2CCNC(=O)C2)[C@H]1O 643913769 GDUJCPHXDBEDEV-DZKIICNBSA-N 321.425 -0.434 0 40 DBAB O=C(OCC(=O)N1CCNC1=O)c1ccccc1-n1cnnn1 4881996 AFVPPGOXVLFZSO-UHFFFAOYSA-N 316.277 -0.629 0 40 DBAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)O)CC2)C[C@H](C)O1 35680406 SFKXLEVEXICQOW-QWRGUYRKSA-N 321.399 -0.957 0 40 DBAB NCCCC(=O)N1CCOCCOCCOCCOCC1 39988485 WRJPUGULUKZNDM-UHFFFAOYSA-N 304.387 -0.366 0 40 DBAB CC(=O)N1CCC(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 44457125 VMGQWCOZUSYBNB-NSHDSACASA-N 302.396 -0.204 0 40 DBAB O=C(NCCCN1CCCC1=O)N[C@@H]1CCS(=O)(=O)C1 69588072 CVTSQDBGXHZTIH-SNVBAGLBSA-N 303.384 -0.515 0 40 DBAB CC(=O)N[C@H](CS[C@H](CO)C(N)=O)C(=O)OC(C)(C)C 77270281 ILNGXZXXLCBIRO-RKDXNWHRSA-N 306.384 -0.588 0 40 DBAB in-vitro NC(=O)CCC(=O)N1CCC[C@](O)(CN2CCOCC2)CC1 257252824 JWFMSHFWTKQNRF-OAHLLOKOSA-N 313.398 -0.672 0 40 DBAB COCC(=O)N1C[C@@H]2COCCN2C2(CN(CC(C)C)C2)C1 604381753 MTVVEFMJBNDASW-CQSZACIVSA-N 311.426 -0.114 0 40 DBAB biogenic,in-vitro CC1(C)N=C(N)N=C(N)N1c1ccc(N(CCO)CCO)cc1 1671007 HCXQSXCCKDMMRG-UHFFFAOYSA-N 320.397 -0.337 0 40 DBAB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O1 4822013 XHZOUHXBGRSPRW-IQEPQDSISA-N 307.310 -0.182 0 40 DBAB NC(=O)c1ccccc1OCc1noc(C(=O)NCCCO)n1 36358804 HMURTIZWAZHEGD-UHFFFAOYSA-N 320.305 -0.140 0 40 DBAB O=C(NC[C@@H]1CCOC1)C1=CC=CN2CCS(=O)(=O)N=C12 41369644 NMGYKNCFWNKGJC-JTQLQIEISA-N 311.363 -0.363 0 40 DBAB CNC(=O)NC(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1 44070699 GSXJFLFFBUGWQH-LLVKDONJSA-N 312.370 -0.845 0 40 DBAB COC[C@@H](O)CN(C)C(=O)NC1CCN(S(C)(=O)=O)CC1 65444373 OVSPZUHSRGHXPE-NSHDSACASA-N 323.415 -0.941 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 69658838 FKUBVGXYUNCGAN-NWDGAFQWSA-N 304.412 -0.664 0 40 DBAB COc1nn(C)cc1C(=O)N1CCOC[C@H]1CN(C)CCO 85470134 GGQHZUBYSPPKIF-LLVKDONJSA-N 312.370 -0.806 0 40 DBAB CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 265735 PRMOGLAGGQDDNK-UHFFFAOYSA-N 306.370 -0.415 0 40 DBAB C[C@@H](O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 4370884 YGNHAVXAULPFAM-SECBINFHSA-N 307.354 -0.585 0 40 DBAB CC(C)[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 4829757 KUBUHSVQSYPMIA-VIFPVBQESA-N 307.354 -0.406 0 40 DBAB CN(C)c1nc(N)nc(COC(=O)CN2CCCCCC2=O)n1 12473822 VRSHVUOGWDSPQC-UHFFFAOYSA-N 322.369 -0.034 0 40 DBAB Cc1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C 40497330 PZZIRCKZTPXOPC-UHFFFAOYSA-N 300.384 -0.118 0 40 DBAB CS(=O)(=O)c1ncc(CO)n1CCCN1CCOCC1 47219262 BYVRSLJJSZERBH-UHFFFAOYSA-N 303.384 -0.499 0 40 DBAB Cc1nnc(CNC(=O)C2CN(S(=O)(=O)C3CC3)C2)o1 70839170 DFGYMGFFZMQBLZ-UHFFFAOYSA-N 300.340 -0.582 0 40 DBAB O=C1N[C@@H](CC(=O)N2CCOCC2)C(=O)Nc2ccccc21 96114044 GZKYTDRHGDDKTN-LBPRGKRZSA-N 303.318 -0.014 0 40 DBAB biogenic CNC(=O)[C@H]1COC2(CN(C(=O)c3cccn3C)C2)CN1C 247961187 DTBYNTNOERDNGI-GFCCVEGCSA-N 306.366 -0.704 0 40 DBAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)CN1CCCC1 257235995 HAKFTMXRJUNSNT-MRXNPFEDSA-N 319.409 -0.028 0 40 DBAB CN1CCN(C[C@]2(O)CCN(C(=O)c3ccncc3)C2)CC1 257333431 YBMWHYUWURHBQZ-MRXNPFEDSA-N 304.394 -0.094 0 40 DBAB O=S1(=O)CC[C@@H](NCCNS(=O)(=O)c2ccccc2)C1 575424647 VAPQGSWPDFMRBV-LLVKDONJSA-N 318.420 -0.258 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)ccc12 57398 JWIYLOHVJDJZOQ-OADPDTJPSA-N 308.286 -0.081 0 40 DBAB C[C@H](O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 180638 UTFANUHPNPBGMZ-BYPYZUCNSA-N 303.116 -0.433 0 40 DBAB Cn1cccc1[C@@H](CNC(=O)C(=O)NC1CC1)N1CCOCC1 21156405 AYIOBDIPMDKDRI-CQSZACIVSA-N 320.393 -0.207 0 40 DBAB O=C(Cn1ccc(C(F)(F)F)n1)OCC(=O)N1CCNC1=O 24797194 UICJLODBOUBCOR-UHFFFAOYSA-N 320.227 -0.003 0 40 DBAB O=C1NCCCC[C@H]1NC(=O)N1CCN(c2cnccn2)CC1 44967956 LOSCVGXPYPWOOR-GFCCVEGCSA-N 318.381 -0.023 0 40 DBAB CCOCc1ccccc1CNC(=O)NC(C(N)=O)C(N)=O 46892450 SFWRUIMPTFZEPG-UHFFFAOYSA-N 308.338 -0.639 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)[C@H](C)NC(C)=O)CC1 69870718 HJQBYPHEKGXFPY-WCQYABFASA-N 301.387 -0.947 0 40 DBAB Cc1ncc2c(c1CNC[C@]1(O)CNCCOC1)CCNC2 77469740 FUIIWPGAGVBNIJ-MRXNPFEDSA-N 306.410 -0.524 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@H](C(=O)N3CCCO3)[C@@H]2C1 96040814 HCAUVMRZKYTRPH-MXWKQRLJSA-N 304.368 -0.696 0 40 DBAB Cc1oncc1CN1CCN(C(=O)CN2CCOCC2)CC1 98211891 VTEICFGTNBHSLX-UHFFFAOYSA-N 308.382 -0.041 0 40 DBAB CN1C(=O)c2ccccc2[C@H]1CNC(=O)[C@@H]1CCS(=O)(=O)N1 529997398 YSZSDNCZKFCVEI-NWDGAFQWSA-N 323.374 -0.379 0 40 DBAB COc1ncc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2OC)cn1 643586165 AWXYVTHYFHBZIQ-UTUOFQBUSA-N 311.338 -0.014 0 40 DBAB CCOC(=O)COc1ccc(-c2nnn(CC(N)=O)n2)cc1 1425632 QXQJHDOFUUMQDU-UHFFFAOYSA-N 305.294 -0.233 0 40 DBAB O=C1O[C@H]2[C@@H](O)CO[C@]2(O)[C@]1(O)Cc1c[nH]c2ccccc12 5669261 OMSJCIOTCFHSIT-JURCDPSOSA-N 305.286 -0.553 0 40 DBAB in-man CC(=O)NCCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 6331004 LCGUCBYQMFEOEV-UHFFFAOYSA-N 313.379 -0.197 0 40 DBAB O=C(OCC(=O)N1CCNC1=O)c1ccc(-n2cnnn2)cc1 24915014 SYFOMZCNHSBYBF-UHFFFAOYSA-N 316.277 -0.629 0 40 DBAB O=C(O)CCC(=O)N1CCOCCOCCOCCOCC1 32196691 GTPNKJUSKCGEMP-UHFFFAOYSA-N 319.354 -0.240 0 40 DBAB O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCOCC1 36191662 UZUHWALFTMZMLP-UHFFFAOYSA-N 307.350 -0.104 0 40 DBAB Cc1cccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 44388506 MRMCUSIMXAVDCX-UHFFFAOYSA-N 323.374 -0.129 0 40 DBAB Cn1cc(-c2noc(CNS(=O)(=O)c3cnn(C)c3)n2)cn1 74124830 BOIPBSNFQAAQDL-UHFFFAOYSA-N 323.338 -0.318 0 40 DBAB C[C@H]1CN(S(=O)(=O)CCNCc2cnn(C)c2)C[C@@H](C)O1 97159108 YVWNESDVGKMIEW-TXEJJXNPSA-N 316.427 -0.051 0 40 DBAB CO[C@H]1CN(S(=O)(=O)N2CCOCC2)CC[C@@]12CCCO2 257256473 KLQPAQKMLLTHAY-STQMWFEESA-N 320.411 -0.167 0 40 DBAB CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]2O1 2055718407 VVNBJWJHXBGKJN-AXFHLTTASA-N 318.395 -0.827 0 40 DBAB Cn1c(NN)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 530868 DGODSVMXPOHQQZ-UHFFFAOYSA-N 318.312 -0.093 0 40 DBAB CN1C(=O)N(C)[C@@H]2OC3O[C@@H]4[C@@H](OC3O[C@H]21)N(C)C(=O)N4C 4940691 AJRIDPUDWMSBBF-OUUZFZCISA-N 314.298 -0.969 0 40 DBAB CN1CCN(n2c3c(c(SCC(N)=O)nc2=O)CCC3)CC1 10255081 KHPRTEPEMVYDSY-UHFFFAOYSA-N 323.422 -0.807 0 40 DBAB NS(=O)(=O)CCNc1ncnc2c1nnn2-c1ccccc1 69179679 SOPUMNJHIJNJBH-UHFFFAOYSA-N 319.350 -0.089 0 40 DBAB NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)CCn1ccccc1=O 257199628 AAELBARVJIQWMY-NEPJUHHUSA-N 306.366 -0.568 0 40 DBAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCOCCO 4314087 SHCRAKHEIVNSAL-UHFFFAOYSA-N 321.337 -0.996 0 40 DBAB CCn1c(SCC(N)=O)nnc1-c1nonc1NC(C)=O 9877560 GHLJNZKPWMFRKL-UHFFFAOYSA-N 311.327 -0.116 0 40 DBAB CCNC(=O)NC(=O)CN1CCN(C(=O)c2ccoc2)CC1 27468683 AGIYPJKXVRRKLW-UHFFFAOYSA-N 308.338 -0.117 0 40 DBAB COCCCNC(=O)CN1CCN(c2nccc(OC)n2)CC1 36386375 NYMDJSBWGZFYJU-UHFFFAOYSA-N 323.397 -0.240 0 40 DBAB O=C(Cn1cccn1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 48276412 HWWIHBBGGHYQSM-KGLIPLIRSA-N 308.382 -0.263 0 40 DBAB CCn1cc(Br)cc1C(=O)NC(C(N)=O)C(N)=O 58333208 LQXMIVWAAWSNQU-UHFFFAOYSA-N 317.143 -0.661 0 40 DBAB CN(Cc1nnc2n1CCC2)C(=O)N[C@H]1CCS(=O)(=O)C1 65440645 CNMMTPDXNQSFSS-VIFPVBQESA-N 313.383 -0.447 0 40 DBAB CNC(=O)[C@H]1CCCN1C(=O)CN[C@@H]1CCc2nc(C)nn2C1 75133380 DINAGVHIPWOVMA-VXGBXAGGSA-N 320.397 -0.772 0 40 DBAB O=C(NCCO)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 107996710 PYGDHUUXFDSLQY-UHFFFAOYSA-N 312.285 -0.001 0 40 DBAB CCS(=O)(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1 257341515 ZKRLBFFGTNIRGA-QMMMGPOBSA-N 307.397 -0.048 0 40 DBAB COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O 3421229 OMEKDETVWDBOND-UHFFFAOYSA-N 305.290 -0.143 0 40 DBAB Nc1nc(N)nc(Cn2nnn(-c3ccccc3Cl)c2=O)n1 9315227 MZMBWMDETYZVKF-UHFFFAOYSA-N 319.716 -0.520 0 40 DBAB Cc1cc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)on1 52854197 XZDGATLBZSOBEF-LLVKDONJSA-N 313.379 -0.072 0 40 DBAB NC(=O)C(NC(=O)N[C@H]1CCC[C@H]1Oc1ccccc1)C(N)=O 72281533 YCLMJVMRUICVPJ-WDEREUQCSA-N 320.349 -0.375 0 40 DBAB CCOC[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2cncn2C1 96218570 VDLFPZWMAXAABG-LLVKDONJSA-N 315.395 -0.077 0 40 DBAB COc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C1 225388782 ZQBBURORGRFNIW-GHMZBOCLSA-N 320.349 -0.057 0 40 DBAB CC(=O)N1C[C@H](NC(=O)c2cc(CC(C)C)no2)[C@H](C(N)=O)C1 257232112 GJLYHFASTXCQKZ-NEPJUHHUSA-N 322.365 -0.065 0 40 DBAB CN(C)c1ccnc(NC(=O)N2C[C@@H](O)[C@H](n3ccnn3)C2)n1 585123663 YASWITNXKSUQFI-NXEZZACHSA-N 318.341 -0.416 0 40 DBAB COc1nc(CNC(=O)Cn2cnc(C)cc2=O)nc(OC)n1 585146890 QBJSPTIYDMBYDV-UHFFFAOYSA-N 320.309 -0.930 0 40 DBAB Cc1cnn([C@@H]2[C@@H](O)[C@H](NCc3cncnc3)[C@H]3CO[C@@H]2O3)c1 952845029 ZFNYTQCIWXVZIA-ARILJUKYSA-N 317.349 -0.203 0 40 DBAB biogenic,in-vitro O=C(NC1CCC1)[C@H]1CCc2c(C(=O)N3CC(O)C3)ncn2C1 2055716064 VXEBQTDFQWKAPH-JTQLQIEISA-N 318.377 -0.069 0 40 DBAB COCCNC(=O)CSc1nnc(-c2cccnc2)n1N 5938652 IOKHAFVFDQMVMP-UHFFFAOYSA-N 308.367 -0.091 0 40 DBAB O=C1CN(S(=O)(=O)CCn2cnc3ccccc32)CCN1 10237294 XRBBOUQSFOCCQD-UHFFFAOYSA-N 308.363 -0.202 0 40 DBAB CNC(=O)[C@H]1CCCN1S(=O)(=O)c1sc(=O)[nH]c1C 37926731 LJJJKDUOOXSFCN-SSDOTTSWSA-N 305.381 -0.356 0 40 DBAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)n(CCOC)n1 48280064 JZKVMICDUDFOFE-GFCCVEGCSA-N 324.381 -0.220 0 40 DBAB CNC(=O)[C@H](CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(C)=O 68605763 WFQJYJBWSZQMHK-QMMMGPOBSA-N 321.355 -0.269 0 40 DBAB CN(CC(=O)N1CCC[C@H](N2CCNC2=O)C1)c1cnccn1 71841694 ZAKKKZQYNRBKAF-LBPRGKRZSA-N 318.381 -0.071 0 40 DBAB C[C@H](C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1)N1CCOCC1 72269023 IIYHAFUUVSCOPN-ILXRZTDVSA-N 311.426 -0.235 0 40 DBAB COC1CCN(S(=O)(=O)N[C@@H]2C(=O)NCC2(C)C)CC1 585094221 RXBYUVHQKUBUTB-SNVBAGLBSA-N 305.400 -0.544 0 40 DBAB CNC(=O)C[C@H]1CN(C(=O)c2cn(C)cn2)Cc2ccnn21 585095366 RMDWROCQTQCZSA-NSHDSACASA-N 302.338 -0.050 0 40 DBAB CC(C)CN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O 3454428 RPLFSRKYPTXVES-JTQLQIEISA-N 311.338 -0.272 0 40 DBAB CC1(C)O[C@@H]2[C@H](O1)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O[C@@H]2CO 22061611 XKPDAYWPKILAMO-LEIICMHDSA-N 323.309 -0.888 0 40 DBAB in-vitro CCOC[C@H](O)CN1CCN(C(=O)CN2CCCC2=O)CC1 71881927 FWZANHJFAKUIRF-CYBMUJFWSA-N 313.398 -0.850 0 40 DBAB C[C@@]1(O)CN(C(=O)CCCCN)CC[C@H]1n1ccc(O)nc1=O 257230836 GEDAVRHYHSVVOF-IAQYHMDHSA-N 324.381 -0.398 0 40 DBAB O=C(NCCCO)C(=O)NC[C@H]1COC2(CCCCC2)O1 5350611 WKRBLMNODKKMCY-NSHDSACASA-N 300.355 -0.323 0 40 DBAB Cn1nc(N2CCN(c3ccccc3O)CC2)c(=O)n(C)c1=O 8428587 JFNABZFKOSOKPP-UHFFFAOYSA-N 317.349 -0.489 0 40 DBAB O=C1N=C(O)[C@](O)(c2c(O)c3ccccc3oc2=O)C(=O)N1 8764859 DJEQCVNTEYKHSE-UHFFFAOYSA-N 304.214 -0.108 0 40 DBAB biogenic Cn1nnc2c(=O)n(CC(=O)NCCc3ccccc3)cnc21 12443941 QNMSATQTLBLQRK-UHFFFAOYSA-N 312.333 -0.116 0 40 DBAB COC(=O)c1cccc(S(=O)(=O)NCCNC(C)=O)c1 24356603 GRXIZCDHPUMADB-UHFFFAOYSA-N 300.336 -0.112 0 40 DBAB C[C@@H](O)CNC(=O)c1nc(COc2ccccc2C(N)=O)no1 40287316 ZNQIBFPIGGBCFR-MRVPVSSYSA-N 320.305 -0.142 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 95461033 OIJNOVVKAAFSSV-NWDGAFQWSA-N 319.427 -0.728 0 40 DBAB O=c1[nH]nc2n(c1=O)C[C@@]1(CCN(Cc3ccoc3)C1)OC2 306136798 QDMYLVOAIJQSEB-AWEZNQCLSA-N 304.306 -0.301 0 40 DBAB C[C@]1(C[C@@]2(c3ccccc3)NC(=O)NC2=O)NC(=O)NC1=O 1600204 IHHFCBSTFBZNPJ-KGLIPLIRSA-N 302.290 -0.291 0 40 DBAB N[C@H]1CS(=O)(=O)C(Br)(Br)[C@H]1O 3181252 KVVLWUJYHPGICW-HRFVKAFMSA-N 308.979 -0.453 0 40 DBAB COCCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H](C)O 13723424 IKOXLAZJCUXSNV-JTQLQIEISA-N 323.349 -0.502 0 40 DBAB CNC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 22795891 FCKGADIHIFZGKT-AWEZNQCLSA-N 322.384 -0.024 0 40 DBAB Nn1c(Sc2n[nH]c(=O)nc2O)nnc1-c1ccccc1 28284629 ONDRLMNPMGNYIC-UHFFFAOYSA-N 303.307 -0.006 0 40 DBAB CCS(=O)(=O)N1CCN(C(=O)NC[C@@H]2COCCO2)CC1 52294610 JBMGYSCBLXRRTA-LLVKDONJSA-N 321.399 -0.921 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1 69814063 KMRQFXHNBXPTQR-LLVKDONJSA-N 301.412 -0.566 0 40 DBAB CC(C)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 189483 KKLQOHUUUOJAIS-UHFFFAOYSA-N 320.397 -0.169 0 40 DBAB COc1cc(S(=O)(=O)N(CCO)CCO)c(OC)cc1C 11566230 NMTQBVJYLFBRBQ-UHFFFAOYSA-N 319.379 -0.012 0 40 DBAB CN1C(=O)COc2ccc(NC(=O)C(=O)N3CCOCC3)cc21 40267029 VHCJPOLKIBZWQW-UHFFFAOYSA-N 319.317 -0.161 0 40 DBAB COCCCNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44891827 FTTGUZUDLRTMHO-UHFFFAOYSA-N 318.337 -0.032 0 40 DBAB CNC(=O)CN1CCC(NC(=O)N[C@@H](C)c2nncn2C)CC1 46868901 LMQRITSLZHLWBH-JTQLQIEISA-N 323.401 -0.614 0 40 DBAB Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C)C3)C2=O)o1 225397658 IPSGBFHOGRQRDX-YPMHNXCESA-N 319.361 -0.424 0 40 DBAB biogenic,in-vitro CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccncc3)C2)CC1 257333430 YBMWHYUWURHBQZ-INIZCTEOSA-N 304.394 -0.094 0 40 DBAB CCOCCn1c(NCCOC)nc2c1c(=O)[nH]c(=O)n2C 2592983 QNNLRNLFVQRWSH-UHFFFAOYSA-N 311.342 -0.482 0 40 DBAB N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12 38613490 MLOZJRLUNNFSGD-RCOVLWMOSA-N 313.364 -0.522 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@H](c3ccn[nH]3)C2)c1=O 72282778 LKHUWTJFPZCXQP-NSHDSACASA-N 317.349 -0.324 0 40 DBAB CCn1cc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OC)cn1 83843592 VEPBVMKYUZOPDS-WPRPVWTQSA-N 303.340 -0.800 0 40 DBAB Cc1nn(CC(=O)N2CCOC[C@@H]2C(N)=O)c(C)c1Cl 91780778 VEUHRSMGZRLXND-SECBINFHSA-N 300.746 -0.134 0 40 DBAB CCS(=O)(=O)N1C[C@@H](C(=O)N2CCCO2)C[C@H]2OCC[C@H]21 96057706 GNJAGIRAUFALNZ-QJPTWQEYSA-N 318.395 -0.021 0 40 DBAB CC(C)N(C)Cc1nnc2n1CCN(S(C)(=O)=O)CC2 96058961 IHWNAQATOILEBD-UHFFFAOYSA-N 301.416 -0.064 0 40 DBAB CCOC(=O)[C@]12OC(=O)C[C@@H](N[C@@H]1C(=O)OC(C)(C)C)[C@@H]2O 104241690 KNHQTCCSMGHUQX-KBBCTFJKSA-N 315.322 -0.722 0 40 DBAB CS(=O)(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O 514288948 LEGKPGQKOBTHMK-XHNCKOQMSA-N 300.327 -0.995 0 40 DBAB biogenic,in-vitro Cn1nccc1C(=O)N1C[C@H]2ON=C(C(=O)NC3CCC3)[C@H]2C1 1565547043 DOEBLUZNWJGLCO-CMPLNLGQSA-N 317.349 -0.084 0 40 DBAB CCn1nnc(NC(=O)Cn2ncc(N3CCCC3)cc2=O)n1 20535674 CRIKONQTJBKENC-UHFFFAOYSA-N 318.341 -0.511 0 40 DBAB CN(Cc1cnn(C)c1)C(=O)NC[C@H]1CCS(=O)(=O)C1 45654845 HLJPGRFTPNGULR-SNVBAGLBSA-N 300.384 -0.004 0 40 DBAB Cc1n[nH]c([C@H]2CN(CCCNS(C)(=O)=O)CCO2)n1 76048420 KFLRKLDUHUXXJO-SNVBAGLBSA-N 303.388 -0.574 0 40 DBAB CCn1nc2c(cc1=O)CN(CCC(=O)N1CCOCC1)CC2 76064456 FOBOSSGQTMYQRN-UHFFFAOYSA-N 320.393 -0.130 0 40 DBAB CCc1noc([C@@H](C)N2CCN(Cc3nn(C)c(=O)[nH]3)CC2)n1 95996056 MBKHVFLAQYTZGU-SNVBAGLBSA-N 321.385 -0.067 0 40 DBAB COCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O 148256967 HLNVZOMYZDTOFK-UHFFFAOYSA-N 314.338 -0.903 0 40 DBAB COC(=O)[C@H](C)n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 4940915 MUHLFIIUQFBQTO-QMMMGPOBSA-N 319.321 -0.271 0 40 DBAB O=C1CN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CCN1 14138028 LOJLTTDWRVMTEN-LLVKDONJSA-N 317.301 -0.552 0 40 DBAB O=C(Cn1[nH]c(=O)ccc1=O)Nc1cccc(-n2cnnn2)c1 14189947 DFCNOVALOTYREG-UHFFFAOYSA-N 313.277 -0.849 0 40 DBAB CNC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C 16839519 RZQRXFWWPBVFHL-UHFFFAOYSA-N 311.367 -0.158 0 40 DBAB C[C@@H](C(=O)NC1CCN(S(C)(=O)=O)CC1)n1cccn1 40521051 ZLOLWPMDGZVXRW-JTQLQIEISA-N 300.384 -0.016 0 40 DBAB NC(=O)C(NC(=O)Cn1ccc2ccc(Cl)cc21)C(N)=O 53301677 YHPFGAUMQDXBSQ-UHFFFAOYSA-N 308.725 -0.250 0 40 DBAB CN(CC(N)=O)Cc1nc(CC(=O)NCc2ccccc2)no1 71810937 HCCHLVQMNJRXAF-UHFFFAOYSA-N 317.349 -0.154 0 40 DBAB O=C([C@H]1Cn2ccnc2C2(CCNCC2)O1)N1CCOCC1 96144810 IIZSFRCCHKRZBI-GFCCVEGCSA-N 306.366 -0.281 0 40 DBAB CCOC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2cncn2C1 96218569 VDLFPZWMAXAABG-NSHDSACASA-N 315.395 -0.077 0 40 DBAB CN1CC(=O)N(c2cccnc2)C[C@]12CCN(S(C)(=O)=O)C2 96230508 BCXSCZQFPJHNES-CQSZACIVSA-N 324.406 -0.236 0 40 DBAB COC(=O)c1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1 226795350 ORUCJFPANBHVDS-UHFFFAOYSA-N 320.257 -0.857 0 40 DBAB Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCc2nccn2C)[C@H]2CO[C@@H]1O2 952844642 DSRQDBGGQCXFBO-DVLUHMITSA-N 319.365 -0.259 0 40 DBAB biogenic,in-vitro CN1C[C@@]2(COCC1=O)CN(C(=O)c1ccncc1)CCO2 2037984124 RFDOTBVZGGCBQJ-HNNXBMFYSA-N 305.334 -0.219 0 40 DBAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NC3CC3)ccc21 1426675 OIFPJZHYXPIETQ-UHFFFAOYSA-N 309.347 -0.322 0 40 DBAB COc1cn(CC(N)=O)c(CSc2nnnn2C)cc1=O 10254849 JMFUYRIETMUXKA-UHFFFAOYSA-N 310.339 -0.842 0 40 DBAB COC(=O)CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 35220526 DEYNYLFCXRSEQK-UHFFFAOYSA-N 307.349 -0.459 0 40 DBAB CCOC(=O)CCN(CC1CC1)C(=O)CN1CC(=O)NC1=O 69700727 SMHYXRMFCPRVJT-UHFFFAOYSA-N 311.338 -0.270 0 40 DBAB CN1C[C@@H](C(=O)O)CN2CCN(C(=O)c3cccn3C)C[C@H]2C1 96100480 VYEXVFQMOVOCFR-CHWSQXEVSA-N 320.393 -0.202 0 40 DBAB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CO)C(=O)O 252515104 HBZDPKUYDPEFAQ-LOWVWBTDSA-N 314.315 -0.011 0 40 DBAB Nc1nc(N)c2c(n1)O[C@@]1(CCN(C(=O)/C=C/C(=O)O)C1)C2 257300011 RSOFAQVJAUVBNV-AORQRIRUSA-N 305.294 -0.812 0 40 DBAB CC(=O)N1C[C@H](NC(=O)Cc2ccccc2C)[C@H](C(N)=O)C1 257324844 WQKVEIHSDUOZHL-KGLIPLIRSA-N 303.362 -0.014 0 40 DBAB CO[C@@]1(CC(N)=O)COCCN(C(=O)Cc2cccnc2)C1 585278950 JLMBMISTIIDBJQ-OAHLLOKOSA-N 307.350 -0.257 0 40 DBAB CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3ncc(=S)[nH]c3=O)[C@@H]2O1 5385566 YIWSSGLRALYRLG-JYFAAPFMSA-N 301.324 -0.289 0 40 DBAB CNC(=O)CN1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1 46449430 BZDHJDMVPMLYJT-UHFFFAOYSA-N 306.366 -0.675 0 40 DBAB CCc1cn(C[C@H](NC(=O)C2CCC2)C(=O)O)c(=O)[nH]c1=O 67896117 MBQKKOZXJSOKNT-JTQLQIEISA-N 309.322 -0.532 0 40 DBAB biogenic,in-vitro CCN(C(=O)NCCN1CCOCC1)[C@@H](C)CS(C)(=O)=O 75611121 RRMIAHOBQTYWQO-LBPRGKRZSA-N 321.443 -0.217 0 40 DBAB COCC(=O)NC[C@H]1OC[C@@H](NCc2ccc(OC)cc2)[C@@H]1O 77264131 FETQARXMLXMLRQ-FMKPAKJESA-N 324.377 -0.324 0 40 DBAB biogenic,in-vitro CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1O 90759524 OIXDAEIOQFFRMF-DBWOOVFOSA-N 309.318 -0.317 0 40 DBAB in-vitro CCN1C[C@@]2(CC1=O)CN(C(C)=O)CCN(C(=O)COC)C2 96091118 QZVKMUZULIBSFW-HNNXBMFYSA-N 311.382 -0.438 0 40 DBAB O=C1CN([C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CCN1 102616487 LOJLTTDWRVMTEN-NSHDSACASA-N 317.301 -0.552 0 40 DBAB CN1CCN(C(=O)[C@H]2C[C@H]3CN(c4ncccn4)C[C@H]2O3)CC1 107264384 VKVRSMGNIFSHKC-MELADBBJSA-N 317.393 -0.156 0 40 DBAB CC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O 225498295 NNTVOSYVVXXSJO-GBOPCIDUSA-N 317.349 -0.414 0 40 DBAB biogenic,in-vitro COCC(=O)NC[C@]1(O)CCN(CCC(F)(F)F)C[C@H]1O 257210616 BVLFEEWZIYUEIE-MWLCHTKSSA-N 314.304 -0.501 0 40 DBAB CC(=O)N1[C@H]2CCN(S(=O)(=O)N(C)C)C[C@@H]2C[C@]1(C)CO 257302410 SCVWUMNKZLAGJX-RWMBFGLXSA-N 319.427 -0.514 0 40 DBAB O=C1Nc2ccccc2C[C@H]1NS(=O)(=O)N1CCOCC1 528542563 QFORGOUNGVUTCY-GFCCVEGCSA-N 311.363 -0.284 0 40 DBAB O=C(O)CNC(=O)CNC(=O)N1CC(=O)Nc2ccccc21 5482767 DDUSAMRKKPCIHV-UHFFFAOYSA-N 306.278 -0.645 0 40 DBAB CCOC(=O)C1=C(CSc2nnnn2C)NC(=O)N[C@H]1C 5742772 XUEOSLXLCUVDQP-LURJTMIESA-N 312.355 -0.179 0 40 DBAB O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccc3c(c2)OCO3)N1 12347237 ODUMMGSAJCIVHM-ZDUSSCGKSA-N 317.301 -0.142 0 40 DBAB O=C1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCN1 12894350 WTMXSWDHTBDITJ-UHFFFAOYSA-N 323.374 -0.066 0 40 DBAB O=C(CN1CCN(c2ncccn2)CC1)NC[C@H]1CCCO1 13561954 XASBLJGWKRPZLQ-CYBMUJFWSA-N 305.382 -0.106 0 40 DBAB CNC(=O)NC(=O)[C@@H](C)OC(=O)CCNC(=O)c1ccncc1 32922132 WLYDVKJMNGEEQL-SECBINFHSA-N 322.321 -0.411 0 40 DBAB CC(C)CNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 45293366 LPMOPBDESMBAPD-JTQLQIEISA-N 315.395 -0.076 0 40 DBAB C[S@](=O)Cc1cccc(C(=O)N2CCO[C@H](C(N)=O)C2)c1 50856508 CMENWFMTSUPFIQ-LAJNKCICSA-N 310.375 -0.109 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC(C)(C)C2)c(=O)n(C)c1=O 95961897 AAINCAMYYLRPIN-UHFFFAOYSA-N 301.368 -0.495 0 40 DBAB CCOCC(=O)NC[C@H]1Cn2nnc(-c3ccnn3C)c2CO1 96069341 CHIJJQSONNPRNR-JTQLQIEISA-N 320.353 -0.270 0 40 DBAB COCCN1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 248141223 QFEHFAMBWNLKTN-STQMWFEESA-N 308.382 -0.018 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnc(C)nc2)C[C@H]1C(=O)N(C)C 257268500 MLYKIKZQTKIYAC-ZDUSSCGKSA-N 319.365 -0.454 0 40 DBAB CN1C(=O)[C@H](NC(=O)C(=O)N2CCOCC2)c2ccccc21 9184207 HMWFQLQTRFMCOV-GFCCVEGCSA-N 303.318 -0.321 0 40 DBAB CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccn1 20465845 XTXFJQQEAGFVGV-FXUDXRNXSA-N 323.393 -0.819 0 40 DBAB biogenic,in-vitro CCOC(=O)N1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 54417599 MKTIWYDXFJDDKS-UHFFFAOYSA-N 320.353 -0.069 0 40 DBAB CN(CC(N)=O)C(=O)[C@H]1CS[C@]2(C)CSCC(=O)N12 71822619 ZJJRQDCQHGXFNS-RDDDGLTNSA-N 303.409 -0.663 0 40 DBAB Cc1cn2c(n1)CC[C@@H](NC(=O)CN1CCC(=O)NC1=O)C2 78805996 GELBULSPOLLPPL-SNVBAGLBSA-N 305.338 -0.436 0 40 DBAB CN(C)CCOCc1nnc2n1CCN(S(C)(=O)=O)C2 96259018 OEFSKMCWCNREJO-UHFFFAOYSA-N 303.388 -0.869 0 40 DBAB CC(=O)OCC(COC(C)=O)(COC(C)=O)CO[N+](=O)[O-] 96675104 PDVNSMJERGFMSF-UHFFFAOYSA-N 307.255 -0.130 0 40 DBAB CN(C)C(=O)[C@H]1COC2(CN(C(=O)c3cc[nH]n3)C2)CN1C 585094423 MNSPSFARJOOZJI-LLVKDONJSA-N 307.354 -0.977 0 40 DBAB Cn1cc(N2CCC[C@H](NC(=O)C3CC3)C2)c(=O)n(C)c1=O 2086881981 QCJMYOQRPDIRER-NSHDSACASA-N 306.366 -0.421 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2CC(=O)O 12443296 UXNBONJOAVZMRH-UHFFFAOYSA-N 307.310 -0.138 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1 16401109 SILMRXCWZDWYNF-KALVJPODSA-N 317.297 -0.138 0 40 DBAB CCOC(=O)c1cc(S(=O)(=O)NCCC(=O)O)cn1C 32917104 ZQZANAJKOZXSEI-UHFFFAOYSA-N 304.324 -0.045 0 40 DBAB O=S(=O)(C1CC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 96054447 VRZGMPLWHRMUMY-NEPJUHHUSA-N 310.379 -0.142 0 40 DBAB CCOC(=O)N1CCN(/C=c2\sc3ncnn3c2=O)CC1 618255295 VLFVZYFCPMRBMB-CLFYSBASSA-N 309.351 -0.618 0 40 DBAB Nc1cn(CC(F)F)nc1C(=O)NCCN1CCOCC1 685936050 CAOUMGIKPOXKER-UHFFFAOYSA-N 303.313 -0.208 0 40 DBAB CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 4370680 VWZSLBCCKFIIDE-UHFFFAOYSA-N 303.322 -0.108 0 40 DBAB CCCCNC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1 28974428 GCCZGHJPNGUSKD-UHFFFAOYSA-N 306.432 -0.673 0 40 DBAB Cc1cc(C)n(C[C@@H](C)CNC(=O)Cn2ccc(=O)[nH]c2=O)n1 48404612 DKZJWQUTAXKWFC-JTQLQIEISA-N 319.365 -0.198 0 40 DBAB CC(C)(C)CC(=O)NCC(=O)NCCC(=O)N1CCOCC1 53444693 CYHCOGMCOZNUBS-UHFFFAOYSA-N 313.398 -0.096 0 40 DBAB CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N(C)Cc1nc[nH]n1 80528264 HRKXZUHTXURSFN-VIFPVBQESA-N 317.371 -0.491 0 40 DBAB CC(=O)Nc1ccccc1CN1CCN2C(=O)C(=O)NC[C@@H]2C1 91866874 RNKRNKKTILIBEU-CYBMUJFWSA-N 316.361 -0.212 0 40 DBAB O=C(C[C@H]1NC(=O)NC1=O)NCCc1cn2c(n1)CCCC2 97740515 ARHOJBKVHRXNAW-SNVBAGLBSA-N 305.338 -0.524 0 40 DBAB CC(=O)NCC(=O)N1CC[C@@H]2OCC(=O)N(C(C)C)[C@H]2CC1 257232832 GMPXEYUPXKTROZ-STQMWFEESA-N 311.382 -0.251 0 40 DBAB O=C(Cn1ncccc1=O)NCc1nc(C2CCOCC2)no1 575618174 SXORBPOJBKIQHV-UHFFFAOYSA-N 319.321 -0.163 0 40 DBAB CCOc1ncccc1NC(=O)Cn1ccc(=O)n(C)c1=O 27585515 CGOMACBZBMAXGB-UHFFFAOYSA-N 304.306 -0.021 0 40 DBAB NC(=O)[C@@H]1CC(C(=O)N2CCNC(=O)C2)=NN1c1ccccc1 30576820 IHWBSECZGAYIKR-LBPRGKRZSA-N 315.333 -0.935 0 40 DBAB S=C(NCN1CCOCC1)C(=S)NCN1CCOCC1 33737016 LXLXCNGBWGVTII-UHFFFAOYSA-N 318.468 -0.600 0 40 DBAB O[C@H](CN1CCOCC1)CN1CCN(c2nccs2)CC1 40488692 JKWPYYLBRUTHLV-ZDUSSCGKSA-N 312.439 -0.042 0 40 DBAB Cc1noc([C@H]2CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)C2)n1 54674243 GXYUDHJZEQMQRB-JTQLQIEISA-N 319.321 -0.366 0 40 DBAB COC(=O)[C@H]1COCCN1C(=O)CCOC[C@H]1CCCO1 72309266 WNOCZPVETCLXHG-VXGBXAGGSA-N 301.339 -0.028 0 40 DBAB Cc1cnc(N)c(S(=O)(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 89580171 OFEQIBDOVXVGBM-NSHDSACASA-N 319.408 -0.172 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccn3C)C2)CN1C 247961189 DTBYNTNOERDNGI-LBPRGKRZSA-N 306.366 -0.704 0 40 DBAB O=C(c1cnc(C2CC2)nc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257244361 IKYYISNNCNNQBL-ZIAGYGMSSA-N 318.377 -0.129 0 40 DBAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCO)cc1 408594795 PHWVSFJZEMBNHV-JTQLQIEISA-N 316.379 -0.139 0 40 DBAB CCN1CCO[C@@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@@H]2C1 1565550563 DNGGQTGUWBXTEK-CHWSQXEVSA-N 318.439 -0.010 0 40 DBAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)cc1C 3361067 JPKJJNZGZDVOFS-UHFFFAOYSA-N 300.336 -0.217 0 40 DBAB CN(Cc1cnn(C)c1)C(=O)Cn1nc2ccccn2c1=O 24481240 JYWMLFNNJLOSPD-UHFFFAOYSA-N 300.322 -0.112 0 40 DBAB CCS(=O)(=O)NC1CCN(C(=O)c2ccc(O)nn2)CC1 36397418 KNWPUXGCLUYQNX-UHFFFAOYSA-N 314.367 -0.274 0 40 DBAB O=C(Cn1nc2ccccn2c1=O)N[C@H]1CCCCNC1=O 42480080 IPQRTKIJPDOLNW-JTQLQIEISA-N 303.322 -0.719 0 40 DBAB O=C(CN1CCS(=O)(=O)CC1)NCc1nnc2ccccn12 45875290 KLSHBKZPTPXJQV-UHFFFAOYSA-N 323.378 -0.924 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H](O)[C@@H]4O)[C@H]3C2=O)cc1 105314710 SILMRXCWZDWYNF-RBBWPXTMSA-N 317.297 -0.138 0 40 DBAB O=C(Cn1cnc2ccccc21)N1CC(N2C(=O)CNC2=O)C1 240068081 SHUGCYSXKIJSCP-UHFFFAOYSA-N 313.317 -0.201 0 40 DBAB Cc1c[nH]c([C@@H]2COCCN2C(=O)Cn2cccnc2=O)n1 257210647 BVPCIBWXQPHLLA-NSHDSACASA-N 303.322 -0.125 0 40 DBAB Cn1nc(C(=O)N2CC(n3cc(C4CC4)nn3)C2)ccc1=O 575605886 HVJRVOILWKAGMV-UHFFFAOYSA-N 300.322 -0.054 0 40 DBAB O=C(NCCn1c(O)nc2ncccc2c1=O)c1cnc[nH]1 575610046 TXCIPNBDEGUSKD-UHFFFAOYSA-N 300.278 -0.350 0 40 DBAB CCN(C(=O)Cc1cn2ccccc2n1)[C@@H]1COC[C@@H](O)[C@H]1O 585286595 MOAFRTRGLOQHJI-IOASZLSFSA-N 319.361 -0.154 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)C1CCOCC1)CCO2 2037984710 LBBUBUTXQFPZNF-OAHLLOKOSA-N 312.366 -0.501 0 40 DBAB CNC(=O)C[C@@H]1C(=O)N(C)C(=S)N1NC(=O)c1ccccc1 103970 ZOKRTADITABMAQ-SNVBAGLBSA-N 320.374 -0.105 0 40 DBAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@@H]1CCCO1 424151 HACGUVZQOWVMSZ-JTQLQIEISA-N 303.318 -0.015 0 40 DBAB CCn1nnc2c(N3CCN(CC(=O)NC)CC3)ncnc21 13534281 JTIILZOVOHNPSY-UHFFFAOYSA-N 304.358 -0.891 0 40 DBAB CN(C)CCCNC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21 13625482 QKHGSOFIIALPJL-ZDUSSCGKSA-N 318.377 -0.112 0 40 DBAB CN(C)c1ncccc1CNC(=O)CC[C@@H]1NC(=O)NC1=O 46591230 NPKGLPFNPNHFMB-JTQLQIEISA-N 305.338 -0.248 0 40 DBAB O=C(N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O)C1CC1 67896068 ITJRUSSWZGONQB-ZETCQYMHSA-N 301.686 -0.831 0 40 DBAB biogenic,in-vitro CCC(=O)N1CCCC[C@H]1C(=O)N1CCN(CC(N)=O)CC1 79065046 PGWIJZJTSCLNBG-LBPRGKRZSA-N 310.398 -0.593 0 40 DBAB CN(C)S(=O)(=O)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1 96107990 BUMXTKDCPAHXCF-QWHCGFSZSA-N 303.428 -0.165 0 40 DBAB O=C([C@@H]1Cn2ccnc2C2(CCNCC2)O1)N1CCOCC1 96144809 IIZSFRCCHKRZBI-LBPRGKRZSA-N 306.366 -0.281 0 40 DBAB CC(=O)N1CCO[C@@](C)(C(=O)N2CC(c3nc(C)no3)C2)C1 257212179 CCGNSTBLKHBBQF-CQSZACIVSA-N 308.338 -0.059 0 40 DBAB CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2 514288486 BIZXDJFVHQJNFR-HUUCEWRRSA-N 309.410 -0.483 0 40 DBAB biogenic,in-vitro COCC(=O)N1C[C@H]2OC[C@H](CNC(=O)c3ccnn3C)[C@H]2C1 575403611 IDGQWQMWCYIBBA-DMDPSCGWSA-N 322.365 -0.730 0 40 DBAB O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cncn2)C1 1565522494 JCZBSXGZEIWMNY-UHFFFAOYSA-N 314.349 -0.129 0 40 DBAB CC1=N[C@](C)(COC(=O)[C@@]2(C)N[C@@](C)(CO)CO2)COC1=O 31793806 IVDWMMUHUNCHLW-IHRRRGAJSA-N 314.338 -0.607 0 40 DBAB in-vitro COCCNC(=O)CN(C)S(=O)(=O)N1CCC[C@@H](C)C1 45798621 BHFDQCYUPCLMQP-LLVKDONJSA-N 307.416 -0.343 0 40 DBAB CNC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 50559226 YALTWXXFTLHSHL-UHFFFAOYSA-N 300.384 -0.125 0 40 DBAB CS(=O)(=O)N1Cc2nccn2C[C@@H](CN2CCCC2=O)C1 96188477 HOXVVOKZLLKBBN-NSHDSACASA-N 312.395 -0.103 0 40 DBAB CNC(=O)[C@@]1(C)CN(C(=O)CCCN2CCCC2=O)CCO1 257259494 KYQOOFMXCUHAOU-OAHLLOKOSA-N 311.382 -0.248 0 40 DBAB CN1CCN(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)CC1 1775965677 JHROILQICFGPIB-UHFFFAOYSA-N 322.344 -0.368 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1ccccn1)CCO2 2037984798 OEPUSHSVECNXHT-OAHLLOKOSA-N 305.334 -0.219 0 40 DBAB COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4824059 AJUFVHRHPKTUCB-RFQIPJPRSA-N 311.334 -0.059 0 40 DBAB C[C@H](NC(=O)Cn1cnnn1)c1ccc(S(N)(=O)=O)cc1 32971729 RFJXRTOLFCATMF-QMMMGPOBSA-N 310.339 -0.802 0 40 DBAB COCCCn1c(SCCN2C(=O)CCC2=O)n[nH]c1=O 45091478 AXECFENTTLFUSA-UHFFFAOYSA-N 314.367 -0.151 0 40 DBAB O=C(CN1CCO[C@H](Cn2cncn2)C1)NCc1ccco1 70005073 NYIOQEMIFNQKQV-ZDUSSCGKSA-N 305.338 -0.112 0 40 DBAB CNC(=O)NC(=O)[C@H](C)N1CCN(CCOC(C)C)CC1 72309002 OAVCJWSIIBHSAW-LBPRGKRZSA-N 300.403 -0.127 0 40 DBAB Cn1c(=O)oc2ccc(C(=O)N3CCO[C@](C)(C(N)=O)C3)cc21 72379902 UBBVSXSZLBKCNO-HNNXBMFYSA-N 319.317 -0.152 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)c2ccc(C)nc2)C[C@H]1O 257298008 RJSPLAJEUASRJA-UKRRQHHQSA-N 307.350 -0.536 0 40 DBAB CC(=O)O[C@H]1CO[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2003180 MJOQJPYNENPSSS-WUHRBBMRSA-N 318.278 -0.299 0 40 DBAB biogenic Nc1ncnc2cc3c(cc12)ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5389679 SPJSEZDBZALDCW-SFTQSGBHSA-N 317.305 -0.827 0 40 DBAB Cc1cc(N2CCC(C(N)=O)(N3CCOCC3)CC2)nc(N)n1 19656917 KMHXEUQLDCMTKV-UHFFFAOYSA-N 320.397 -0.476 0 40 DBAB CNC(=O)C1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1 31227647 NSPUNQCARPRRRU-UHFFFAOYSA-N 306.366 -0.086 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)/C=C/c3cccnc3)C[C@H]2O)CC1 257321667 WCRCZNFNUXBCAF-FZZYSBJUSA-N 316.405 -0.086 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)CN2CCCC2=O)C1 65612244 AZUNNDAJZGQARO-LLVKDONJSA-N 317.411 -0.603 0 40 DBAB CC(C)n1nc2c(cc1=O)CN(CCCS(N)(=O)=O)CC2 76064894 GJCLQRKKVPFCND-UHFFFAOYSA-N 314.411 -0.139 0 40 DBAB CCN(C[C@@]1(C)Cc2c(N)nc(N)nc2O1)C(=O)/C=C/C(=O)O 257296496 RDCPTMNICZUTIT-ISZGNANSSA-N 321.337 -0.176 0 40 DBAB CCCn1cc(Cl)c(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)n1 643585211 TZIWIHCBAFARKJ-KKZNHRDASA-N 303.746 -0.203 0 40 DBAB Cn1cc(N2CCC(NC(=O)C3CCC3)CC2)c(=O)n(C)c1=O 1888947184 ZMMLSYWICDNKHN-UHFFFAOYSA-N 320.393 -0.031 0 40 DBAB NC(=O)Cn1cc(NC2=NS(=O)(=O)c3ccccc32)cn1 40139368 JLDOUUUIZCMBCZ-UHFFFAOYSA-N 305.319 -0.071 0 40 DBAB O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3nccs3)CC2)N1 42848723 RKNZIVXLEYQCRC-MRVPVSSYSA-N 309.351 -0.610 0 40 DBAB CC(C)c1nnnn1CC(=O)N1CCN(c2ncccn2)CC1 71839282 IZABMMBFVFIRKO-UHFFFAOYSA-N 316.369 -0.065 0 40 DBAB Cc1cn2c(n1)CC[C@@H](NC(=O)CCNS(C)(=O)=O)C2 72279172 FHOXKOAEXILLFL-SNVBAGLBSA-N 300.384 -0.438 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)COc2cccnc2)CCN1C(C)=O 257229771 FZKSPYCZIHNQLD-ZDUSSCGKSA-N 320.349 -0.734 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)c2cccc(F)c2)C[C@H]1O 257238976 HNIVSZJDKINZMK-UKRRQHHQSA-N 310.325 -0.100 0 40 DBAB COc1cccc(OC)c1OC[C@@H](O)CN(CCO)CCO 2675099 LOBLEFZCKYKVPW-LBPRGKRZSA-N 315.366 -0.270 0 40 DBAB N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 13212346 HTOOKGDPMXSJSY-CHWSQXEVSA-N 318.333 -0.203 0 40 DBAB endogenous,in-man O=C(CN1C(=O)c2ccccc2C1=O)NCCN1CCOCC1 20530795 NGKIVUBSQNJYFT-UHFFFAOYSA-N 317.345 -0.269 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCOc3ccccc32)c1=O 33168163 SABTWRNXDOZKJV-UHFFFAOYSA-N 301.302 -0.027 0 40 DBAB CC(C)Oc1ccc(CCNC(=O)NC(C(N)=O)C(N)=O)cc1 42327619 ZTFAJLHIEOMMHE-UHFFFAOYSA-N 322.365 -0.345 0 40 DBAB CN(C)S(=O)(=O)c1ccc(=O)n(CCS(C)(=O)=O)c1 58158868 DVSXRHRIAADYSR-UHFFFAOYSA-N 308.381 -0.857 0 40 DBAB CCOC(=O)CC[C@@H](NC(=O)[C@@H]1COCCO1)C(=O)OCC 72288590 YSEZDDGNJGXSEI-MNOVXSKESA-N 317.338 -0.207 0 40 DBAB COC(=O)CCNC(=O)[C@H](c1cnn(C)c1)N1CCOCC1 75093399 QHUQURFYPACNMS-ZDUSSCGKSA-N 310.354 -0.527 0 40 DBAB O=C([C@H]1CCOC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96245204 ZKOXRSCJBMUOBY-GVXVVHGQSA-N 302.334 -0.066 0 40 DBAB COc1cc(C)n(CCNC(=O)c2ccc(=O)n(C)n2)c(=O)c1 238903380 RRHRAWMGUUMRJC-UHFFFAOYSA-N 318.333 -0.311 0 40 DBAB CNC(=O)C[C@@]1(OC)COCCN(C(=O)c2cncc(C)n2)C1 585279463 MNYZDUILDYYMIM-HNNXBMFYSA-N 322.365 -0.221 0 40 DBAB Nc1nc(N)nc(CCCCCCc2nc(N)nc(N)n2)n1 1674445 HUZWIJUJSFPDSD-UHFFFAOYSA-N 304.362 -0.269 0 40 DBAB Cn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)n(C)c1=O 3371680 FOOYUIFAJQKSSF-UHFFFAOYSA-N 324.387 -0.167 0 40 DBAB N=C(N)SCCC(=O)NCNC(=O)CCSC(=N)N 16991091 JYBZBQPDPRZUOH-UHFFFAOYSA-N 306.417 -0.790 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCC[C@@H]1Cn1cccn1 71866420 VCTXWQDIYHIFPI-LLVKDONJSA-N 300.384 -0.187 0 40 DBAB Cc1cc(C(=O)NCCOCCN2C(=O)CCC2=O)n(C)n1 575606630 NWDXVDHTUGWBMD-UHFFFAOYSA-N 308.338 -0.376 0 40 DBAB COc1nc(OC)nc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889093032 FKZRENOBJKTHSS-SECBINFHSA-N 309.326 -0.627 0 40 DBAB Cn1cc(S(=O)(=O)Oc2ccc(F)cc2)c(=O)n(C)c1=O 4338465 HJBOBVDBZJVUMH-UHFFFAOYSA-N 314.294 -0.009 0 40 DBAB COc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1OCC(N)=O 8112912 LMTUSVGNAGJECD-WTKPLQERSA-N 318.289 -0.339 0 40 DBAB O=C(Cn1nc2c3ccccc3ncn2c1=O)N1CCOCC1 12183018 UIFFAJAYHNNRHK-UHFFFAOYSA-N 313.317 -0.097 0 40 DBAB CNC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC(C(=O)O)CC1 37838945 WKBMHJBQEADOLI-JTQLQIEISA-N 319.383 -0.762 0 40 DBAB CC(C)CN(CC(N)=O)S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 46060767 JFNACLWGANFSEF-QWRGUYRKSA-N 307.416 -0.216 0 40 DBAB CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 72368833 ADKYMYSZIIZUKR-JTQLQIEISA-N 300.384 -0.091 0 40 DBAB COC(=O)C1(O)[C@H]2C=C[C@H]3C2C2[C@H](C=C[C@H]21)[C@]3(O)C(=O)OC 101037356 MREKMNNFCOLKQB-JXWQPJOJSA-N 306.314 -0.341 0 40 DBAB COCCN1CCO[C@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21 108533577 RODDXFCHMWKLIK-KBPBESRZSA-N 308.382 -0.018 0 40 DBAB CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)Cn1cccn1 257343748 ZUGDTTLEDDTQNV-OAHLLOKOSA-N 314.349 -0.063 0 40 DBAB COc1cncc(S(=O)(=O)NC2(CN)CCOCC2)c1 528057874 YMPSBYNFPIHADZ-UHFFFAOYSA-N 301.368 -0.124 0 40 DBAB CC(=O)CN1C(Br)=N[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C 32068 KKOITUWXCQEYGT-BQBZGAKWSA-N 317.143 -0.140 0 40 DBAB COC(=O)C[C@H]1S/C(=C/C(=O)N2CCOCC2)NC1=O 4942621 RSPSCOCFLJPFLM-KGOFQHAKSA-N 300.336 -0.519 0 40 DBAB CC(C)[C@](O)(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@H]12)[C@H](C)O 5733293 NMPPLGMVCCNRTJ-DKBOKBLXSA-N 301.383 -0.247 0 40 DBAB CNC(=O)NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 15544633 XCZNGQVKRZVOEL-UHFFFAOYSA-N 312.351 -0.848 0 40 DBAB COc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1 16217301 YTJWMINQNUOLBQ-SECBINFHSA-N 302.308 -0.698 0 40 DBAB Cc1cc(C(=O)N[C@@H]2CCCCNC2=O)c2c(=O)[nH]n(C)c2n1 56977314 PTOIHAXHCLGDSN-SNVBAGLBSA-N 317.349 -0.031 0 40 DBAB CC(C)(CNC(=O)NC(C(N)=O)C(N)=O)c1ccccc1F 58393530 QIOZYPZWSITFOF-UHFFFAOYSA-N 310.329 -0.258 0 40 DBAB OC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O 66087549 CZCGQTDVGUBQKO-ZOLYEBIHSA-N 303.742 -0.771 0 40 DBAB CN(C)S(=O)(=O)CCCNCC1CCN(CCO)CC1 69951398 BPKUHLPLKQWGGZ-UHFFFAOYSA-N 307.460 -0.438 0 40 DBAB C[C@@H]1COCCN1CCCn1c(=O)c2c(ncn2C)n(C)c1=O 71828138 NPNXEXIAWFWUGS-LLVKDONJSA-N 321.381 -0.456 0 40 DBAB CN1C(=O)CO[C@@H]2CCN(C(=O)CCn3ccccc3=O)C[C@@H]21 257282132 OSKWWOJUIDHKHY-QWHCGFSZSA-N 319.361 -0.304 0 40 DBAB COCCNC(=O)Cc1cn2c(n1)[C@@H](C)N(C(=O)COC)CC2 585096510 REKCCNJLDRVQBB-LLVKDONJSA-N 324.381 -0.262 0 40 DBAB COc1ccc(CCNC(=O)c2c(N)no[n+]2[O-])cc1OC 1430872 WFGIXHLBPMEIHV-UHFFFAOYSA-N 308.294 -0.120 0 40 DBAB OCCN(CCO)C[C@@H](O)COCc1ccc2c(c1)OCO2 2686825 ARUKPMRHSQHGJU-CYBMUJFWSA-N 313.350 -0.421 0 40 DBAB OC[C@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@@H]1O 5226618 OJYGBLRPYBAHRT-JDTVTDELSA-N 309.529 -0.463 0 40 DBAB endogenous,in-man CC(=O)NCCNC(=O)Cn1cnc2cc(F)ccc2c1=O 11348932 BYKXGPZPFZFCIT-UHFFFAOYSA-N 306.297 -0.212 0 40 DBAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1OC 13689336 YDADJRNHWQLSCV-RYUDHWBXSA-N 315.391 -0.006 0 40 DBAB C[C@@H](O)CN1CCN(CCN(C[C@@H](C)O)C[C@@H](C)O)CC1 19894052 CVGZYBYVLMNLGK-RBSFLKMASA-N 303.447 -0.952 0 40 DBAB CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1ccco1 30274506 JSTHJHOIQQYPIZ-UHFFFAOYSA-N 320.349 -0.036 0 40 DBAB CC(C)(C)NC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 32967544 XBEIYMLIVJGUAQ-ZJUUUORDSA-N 302.396 -0.063 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC(C(N)=O)CC1 69372798 IZAVHSTZPXMKRY-UHFFFAOYSA-N 308.338 -0.972 0 40 DBAB CCOC(=O)CC[C@H](NC(=O)[C@H]1COCCO1)C(=O)OCC 72288591 YSEZDDGNJGXSEI-WDEREUQCSA-N 317.338 -0.207 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCCC2)nn1 75172617 FWQHEEYBLVIKMR-JTQLQIEISA-N 310.379 -0.006 0 40 DBAB Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)S2)cc1 248070347 GODHYXNVUBFUCZ-BFHMOWAWSA-N 312.391 -0.217 0 40 DBAB Cc1nn(C)c(C)c1S(=O)(=O)N(C[C@H](O)CO)C(C)C 568782756 ZVWIKIXVNHRANB-NSHDSACASA-N 305.400 -0.211 0 40 DBAB Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O 585286112 JHNUWEDBIQJVMS-XTDZIZDXSA-N 309.366 -0.371 0 40 DBAB O=C(NCCO)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4374450 KESCVXIGCPVZOA-JTQLQIEISA-N 321.333 -0.145 0 40 DBAB CN1CCN(c2cc(O)c3c(=O)n(C)c(=O)n(C)c3n2)CC1 22023392 HPZIXMAITMBTMN-UHFFFAOYSA-N 305.338 -0.910 0 40 DBAB CCCn1c(N)c(C(=O)CN(CC)CCO)c(=O)n(C)c1=O 24671600 XWCRFYHRCQKMDJ-UHFFFAOYSA-N 312.370 -0.964 0 40 DBAB C[C@H]1CN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CCO1 40494069 QHLWPOOFZGXTKN-NSHDSACASA-N 321.381 -0.456 0 40 DBAB Cc1noc(C)c1S(=O)(=O)NCC1(C(N)=O)CCOCC1 48009681 OXEWNNQQILDFHF-UHFFFAOYSA-N 317.367 -0.148 0 40 DBAB COc1ccnc(N2CCN(C(=O)CCNC(N)=O)CC2)n1 63779154 DKKLWKCFUBHJHJ-UHFFFAOYSA-N 308.342 -0.808 0 40 DBAB O=C(NCCN1CCNCC1)c1c(O)[nH]c2ccccc2c1=O 19972640 CZMUFVZMPRWMIN-UHFFFAOYSA-N 316.361 -0.131 0 40 DBAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1 20593341 DXFMKRCRHDBKBH-UHFFFAOYSA-N 302.308 -0.169 0 40 DBAB OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](O)[C@H]1O 22057069 HJXWZGVMHDPCRS-FTWQFJAYSA-N 321.120 -0.255 0 40 DBAB in-vitro Cn1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1 23371883 QGQBBGXKCXBJQT-UHFFFAOYSA-N 321.318 -0.249 0 40 DBAB CC(C)(CNC=C1C(=O)NC(=S)NC1=O)N1CCOCC1 25436550 UYHLZRQRFSVQPX-UHFFFAOYSA-N 312.395 -0.898 0 40 DBAB O=C1NCCCC[C@@H]1NC(=O)N1CCN(c2cnccn2)CC1 44967958 LOSCVGXPYPWOOR-LBPRGKRZSA-N 318.381 -0.023 0 40 DBAB COc1ccccc1CCNC(=O)CN1CCN(CCO)CC1 69972616 NVYMMONVHYDKPI-UHFFFAOYSA-N 321.421 -0.036 0 40 DBAB NC(=O)c1ccc(NC(=O)Cn2nc3ncccn3c2=O)cc1 70701726 SAOQVYUIQXMNBP-UHFFFAOYSA-N 312.289 -0.371 0 40 DBAB CCN(CC)C(=O)[C@@H](C)NC(=O)NCCN1CCOCC1 71913564 WWNZLFTUUVKWES-GFCCVEGCSA-N 300.403 -0.125 0 40 DBAB Cc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)n(C)n1 72256349 MMEYFJWDZLTVHJ-UHFFFAOYSA-N 314.411 -0.469 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)CC1 101453204 ZAMQLHJAVWUUEB-VHSXEESVSA-N 302.352 -0.816 0 40 DBAB Cn1ccnc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O 952844789 JCPBJMFAZCMVGK-JTDRMQGGSA-N 305.338 -0.568 0 40 DBAB biogenic,in-vitro C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/c1ccco1)C(=O)O 2567652 RVYAXJAXQULNIF-AGCSXLRFSA-N 324.289 -0.158 0 40 DBAB CN(N=O)S(=O)(=O)CCCCS(=O)(=O)N(C)N=O 4537198 QVJPSSFWZSHZLZ-UHFFFAOYSA-N 302.334 -0.347 0 40 DBAB CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@@H](OC(C)=O)[C@@H]2OC(C)=O 19860444 JBXFFCVIQJCKLE-OFKSJOQMSA-N 302.235 -0.937 0 40 DBAB NC(=O)C(NC(=O)NCCc1ccc(Cl)s1)C(N)=O 45440667 FBRNDGDSOSQWLM-UHFFFAOYSA-N 304.759 -0.418 0 40 DBAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@@H](C(N)=O)C1 56089254 AMBCDACQQYRKSL-SSDOTTSWSA-N 306.775 -0.122 0 40 DBAB C[C@@H](C(=O)NC(N)=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 69669444 DGVBDFMUBFVUNY-GXTWGEPZSA-N 320.393 -0.079 0 40 DBAB CCN(CC)S(=O)(=O)N1CCCN(CC(=O)N(C)C)CC1 78868350 TXRPBFXAYLSVFA-UHFFFAOYSA-N 320.459 -0.331 0 40 DBAB CC(=O)N1CCN(c2c(NCc3cccnc3)c(=O)c2=O)CC1 101442303 BZPCKTLULZBCCL-UHFFFAOYSA-N 314.345 -0.042 0 40 DBAB CC(=O)N1CCN(C(=O)c2ccnn2C)C[C@@H]1C(=O)N(C)C 257326119 WVXDHTZERVTADI-GFCCVEGCSA-N 307.354 -0.819 0 40 DBAB O=C(O)CNS(=O)(=O)c1cc(C(=O)O)ccc1C(=O)O 3308180 VAHXRLLSFITWKB-UHFFFAOYSA-N 303.248 -0.554 0 40 DBAB COC(=O)CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 14234133 USPWUYFRNQOAGR-UHFFFAOYSA-N 312.347 -0.089 0 40 DBAB CC(C)CNC(=O)NC(=O)COC(=O)CN(C)c1ncccn1 40505438 GFUQMCTWDFREBJ-UHFFFAOYSA-N 323.353 -0.062 0 40 DBAB C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCCN1S(C)(=O)=O 42369094 CJHWXINIEVAOBP-WDEREUQCSA-N 300.384 -0.188 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)N2CCC(O)CC2)CC1 44967594 JNHOBJCWBQXLCJ-UHFFFAOYSA-N 305.400 -0.423 0 40 DBAB O=C(CNC(=O)NCC1CCCC1)N[C@H]1CCS(=O)(=O)C1 58278929 ZACOCABSOZSOOS-NSHDSACASA-N 317.411 -0.221 0 40 DBAB C[C@@H]1CN(CCCS(N)(=O)=O)CCN1Cc1nccn1C 69599743 MWQVOPFXDBDHCX-GFCCVEGCSA-N 315.443 -0.395 0 40 DBAB COCC(=O)NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O 77264127 FKSAHNBKWIYDDS-NFAWXSAZSA-N 312.341 -0.194 0 40 DBAB biogenic,in-vitro CN(C)C(=O)CN1CCC[C@]12CCCN(S(C)(=O)=O)C2 96214884 GDUDXEZJOXMLPE-CYBMUJFWSA-N 303.428 -0.035 0 40 DBAB Cc1noc(-c2cn(CCNC(=O)c3ccc(=O)[nH]c3)nn2)n1 225584289 DBGQIDKMKACIHJ-UHFFFAOYSA-N 315.293 -0.245 0 40 DBAB CNC(=O)CN1CCC(NC(=O)c2ccc3nnnn3c2)CC1 531808725 HXINFRIMJAZYPS-UHFFFAOYSA-N 317.353 -0.936 0 40 DBAB CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 2561048 BNMRSWQOHIQTFL-JSGCOSHPSA-N 321.377 -0.102 0 40 DBAB C[C@H](C(=O)N1CCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C 5263229 DNWUUIFYIBNWOM-SECBINFHSA-N 305.338 -0.383 0 40 DBAB O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nn1cnnc1 13569639 OVKVYFVDCCIYAR-UHFFFAOYSA-N 300.278 -0.558 0 40 DBAB CC(=O)c1cccc(NC(=O)C(=O)Nn2c(N)nnc2N)c1 16957911 HXSNUCJXOJGJNU-UHFFFAOYSA-N 303.282 -0.646 0 40 DBAB NC(=O)CN1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 71821811 GJJWGZKCAJUBIN-UHFFFAOYSA-N 323.378 -0.646 0 40 DBAB CN(C(=O)NCc1nnc2n1CCC2)[C@@H]1CCS(=O)(=O)C1 89335189 LYBGCWNLZMXWKV-SECBINFHSA-N 313.383 -0.447 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)C[C@H]1O 257278650 ODBXERXPAUOTMV-CHWSQXEVSA-N 323.374 -0.098 0 40 DBAB COC(=O)C1=CN(CC(=O)N2CCCC2)S(=O)(=O)N=C1C 1888899371 PLRVYMLPQKKTCT-UHFFFAOYSA-N 315.351 -0.313 0 40 DBAB CCOC(=O)NCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1668897 XRAUDYPQQOJSHY-UHFFFAOYSA-N 309.326 -0.741 0 40 DBAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCCO 16291318 POJWZQGJQXOXCJ-UHFFFAOYSA-N 316.379 -0.267 0 40 DBAB NS(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 40218086 YDNIQZPUXZAHQR-UHFFFAOYSA-N 301.343 -0.284 0 40 DBAB CCc1n[nH]c([C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1 83830106 BPFWJFNAJOZIHG-NWDGAFQWSA-N 306.370 -0.002 0 40 DBAB O=C1NC[C@H](C(=O)NCc2ccccc2CN2CCOCC2)N1 89813936 UFSFJWNLMAEHOU-CQSZACIVSA-N 318.377 -0.184 0 40 DBAB OC[C@@H]1O[C@@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O 104842069 BWMXDESAZVPVGR-XKNKYKOPSA-N 307.302 -0.587 0 40 DBAB O=C(O)CCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1 257239619 HQDKJDIPKAACFJ-AWEZNQCLSA-N 308.338 -0.211 0 40 DBAB CN1C(=O)CO[C@@H]2CCN(C(=O)COc3cccnc3)C[C@@H]21 257294472 QUINFMWLQPKPSH-QWHCGFSZSA-N 305.334 -0.082 0 40 DBAB O=C1CCC(C(=O)OCn2nnc3ccccc3c2=O)=NN1 6476365 QNFTUXVPJJRHAZ-UHFFFAOYSA-N 301.262 -0.442 0 40 DBAB CCn1c(=O)c2c(nc3n2CC(C)=NN3CCOC)n(C)c1=O 10386911 KHQQWNKFYQIKGM-UHFFFAOYSA-N 320.353 -0.241 0 40 DBAB CO[C@H]1CN(C(=O)CN(C)Cc2cccnc2)C[C@H]1CC(N)=O 585278606 PHXGFEUWYIGEPY-KGLIPLIRSA-N 320.393 -0.138 0 40 DBAB COC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)OC 54198 VAQHKNZUGNJRIG-UHFFFAOYSA-N 321.289 -0.853 0 40 DBAB CC(=O)N[C@@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O 12364261 OIXDAEIOQFFRMF-GHRCFYLDSA-N 309.318 -0.317 0 40 DBAB CC(=O)NCc1ccc(S(=O)(=O)N2CCNC(=O)C2)s1 39972284 OSHNXYJNZCIZFM-UHFFFAOYSA-N 317.392 -0.495 0 40 DBAB Cc1cc(C(=O)O[C@@H](C)C(N)=O)cc(S(N)(=O)=O)c1C 48234396 YTPLUIQXWWZPJZ-QMMMGPOBSA-N 300.336 -0.019 0 40 DBAB C[C@H]1CCCC[C@H]1OCCNC(=O)NC(C(N)=O)C(N)=O 48448131 IGCRXNARLWHCAN-DTWKUNHWSA-N 300.359 -0.780 0 40 DBAB CCc1nc2n(n1)C[C@@H](NCc1cc(=O)n(C)c(=O)n1C)CC2 69601480 RWADZQOAIFKLBC-JTQLQIEISA-N 318.381 -0.658 0 40 DBAB CCn1nc2c(cc1=O)CN(CCCS(N)(=O)=O)CC2 76064397 ZOWUAZPGYHVHEB-UHFFFAOYSA-N 300.384 -0.700 0 40 DBAB COCCNC(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1nccn1C)C2 100128492 WNYXBEJRKZYCQG-CHWSQXEVSA-N 322.409 -0.003 0 40 DBAB CC(C)NC(=O)[C@H]1CN(C(=O)C2CC(O)C2)Cc2ncnn2C1 1614935937 ZGZJDNAIRMLEOA-CXQJBGSLSA-N 321.381 -0.468 0 40 DBAB O=S1(=O)C[C@@H]2[C@H](C1)S(=O)(=O)N=C(O)N2c1ccccc1 4226986 PAKGPDMGILGSKD-ZJUUUORDSA-N 316.360 -0.084 0 40 DBAB Cn1c(=O)c2c(nc3n2CCN3CC(=O)C(C)(C)C)n(C)c1=O 36366300 YKQMJCAUDUJCTR-UHFFFAOYSA-N 319.365 -0.131 0 40 DBAB O[C@@H](CN1CCOCC1)CN1CCN(c2nccs2)CC1 40488693 JKWPYYLBRUTHLV-CYBMUJFWSA-N 312.439 -0.042 0 40 DBAB NC(=O)C(NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(N)=O 45063710 ZDCLBVCDEODQAZ-UHFFFAOYSA-N 319.239 -0.417 0 40 DBAB CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1 67897491 SICCCBLNVPCZPP-NEPJUHHUSA-N 311.363 -0.547 0 40 DBAB biogenic,in-vitro CC1=C[C@@H]2[C@@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@@H]3[C@]1(C)[C@H]1C(=O)NC(=O)[C@H]21 104065731 XDDWCCDVUYVUIR-CWRYQOSQSA-N 300.314 -0.394 0 40 DBAB COCC(=O)N1C[C@@H](O)[C@H](Oc2ccc(CC(=O)O)cc2)C1 257278900 OECRLPNNNGUUPT-CHWSQXEVSA-N 309.318 -0.089 0 40 DBAB O=C1CO[C@H]2CN(C(=O)c3ccc(-n4ccnc4)nc3)C[C@@H]2N1 257327141 XADHXHBWHHHZPR-RYUDHWBXSA-N 313.317 -0.393 0 40 DBAB O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)[C@H]1CC1(F)F 333619200 YDOLQUBGBDRKKQ-WDEREUQCSA-N 317.336 -0.309 0 40 DBAB COCCNC(=O)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)[C@H]2[C@H]3COC[C@H]32)O1 1565550165 SEMAWGRHUYMMLS-KLVXDSBYSA-N 324.377 -0.600 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@H]12)N1CCCC1 2055713525 ZZUOKWRZGKKRJO-SDDRHHMPSA-N 307.350 -0.142 0 40 DBAB COCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCCOC)C2 2055716066 WCBPYYUOPPZTTN-LLVKDONJSA-N 324.381 -0.416 0 40 DBAB Cn1cnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)cc1=O 2086854856 YTOOLTCYIRFHSB-SNVBAGLBSA-N 312.395 -0.169 0 40 DBAB O=C(O)c1cccc(S(=O)(=O)N2CCS(=O)(=O)CC2)c1 806164 VTXNDQADAZJKIW-UHFFFAOYSA-N 319.360 -0.196 0 40 DBAB CC(=O)N[C@H]1[C@H](Oc2cccc(C)c2)O[C@@H](CO)[C@@H](O)[C@H]1O 6234429 JFICXQDPVXZJIH-VYDRJRHOSA-N 311.334 -0.682 0 40 DBAB O=C(CSc1nnc(Cn2ccc(=O)[nH]c2=O)o1)NC1CC1 21704378 IJYSQQOJMOYFJO-UHFFFAOYSA-N 323.334 -0.661 0 40 DBAB C[C@H]1CN(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)CCO1 25756402 KUXUKIFNORKBTC-FZMZJTMJSA-N 319.361 -0.013 0 40 DBAB CNS(=O)(=O)c1cccc(CNC(=O)[C@H]2CCC(=O)N2)c1 27347064 XPTOZHKRDIUPHG-LLVKDONJSA-N 311.363 -0.511 0 40 DBAB Cn1c(CN2CCNCC2)c(Br)c(=O)n(C)c1=O 36358107 SUCKFUXWTIUQBG-UHFFFAOYSA-N 317.187 -0.748 0 40 DBAB O=C(NCCN1CCOCC1)c1cnc2nc(O)[nH]c(=O)c2c1 47477334 DDRIGGLWTSJASR-UHFFFAOYSA-N 319.321 -0.914 0 40 DBAB COC(=O)CNC(=O)[C@@H]1CCC[C@@H](C(=O)NCC(=O)OC)C1 58173634 NROUOVAUNUXHEB-NXEZZACHSA-N 314.338 -0.629 0 40 DBAB Cc1nc2n(n1)C[C@H](NCC(=O)N(C)Cc1cnn(C)c1)CC2 72268002 JLHJTRWSKSEWFU-CYBMUJFWSA-N 317.397 -0.117 0 40 DBAB COCC(=O)N1CCn2c(CN3CCN(C)CC3)cnc2C1 96087571 NQIYXVQDWJUONZ-UHFFFAOYSA-N 307.398 -0.381 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)CCn2ccc(C)n2)C1 257206157 BCCCAKJNSWMSEH-ZDUSSCGKSA-N 307.398 -0.282 0 40 DBAB CNC(=O)[C@]1(C)CN(CC2(O)CCN(C(C)=O)CC2)CCO1 585263389 YEXVFSBEPOUYOX-AWEZNQCLSA-N 313.398 -0.803 0 40 DBAB CCC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 5428365 JHAPHSPLDLEERK-UXXRCYHCSA-N 312.318 -0.542 0 40 DBAB CN(C(=O)CSc1nnc(N)s1)[C@H]1CCS(=O)(=O)C1 7535671 GCLBKLZIWOJMEW-LURJTMIESA-N 322.437 -0.142 0 40 DBAB CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1ccc(=O)[nH]c1=O 14182052 SSODMUIXECRNRM-UHFFFAOYSA-N 317.301 -0.076 0 40 DBAB COCCNC(=O)NC(=O)Cn1nnc(-c2ccccc2)n1 15088621 QVGIRHNXANFXFO-UHFFFAOYSA-N 304.310 -0.188 0 40 DBAB Cn1c(=O)c2c(ncn2CCCN2CCCC2=O)n(C)c1=O 63415296 YIGINHQJEVGAPF-UHFFFAOYSA-N 305.338 -0.554 0 40 DBAB O=C(CNC(=O)c1cnccn1)NCc1nnc2ccccn12 95472988 KQPXLYXXSNDRGH-UHFFFAOYSA-N 311.305 -0.435 0 40 DBAB O=C(NCCN[C@H]1CS(=O)(=O)C[C@H]1O)C1CCCCC1 217344364 XFXCHVGSIXEUSV-NWDGAFQWSA-N 304.412 -0.570 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(N2CCCC2)ncn1 225536954 ITLGNTRBCITLRM-JTQLQIEISA-N 310.379 -0.006 0 40 DBAB O=C(O)CC[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O 247451129 ZXTLNMAEGGXBMW-MZFCOBPBSA-N 311.290 -0.057 0 40 DBAB COc1ccc2nnc(CNC(=O)c3cccn(C)c3=O)n2n1 252496607 PMXMNHQZQBJONT-UHFFFAOYSA-N 314.305 -0.238 0 40 DBAB COCC(=O)N(C)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257208314 BLQJYKLLDGZCRR-PTRXPTGYSA-N 320.353 -0.422 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccccc2F)C[C@H]1O 257299643 RQXSZIFCNMGPEB-GHMZBOCLSA-N 302.327 -0.440 0 40 DBAB NC(=O)C[C@H]1CN(CC(N)=O)C[C@H]1OC(=O)c1ccccc1 643586979 OCEVSYFRQOHBCI-NWDGAFQWSA-N 305.334 -0.496 0 40 DBAB COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1N 3156890 WODJSCQBFSWEPY-UHFFFAOYSA-N 311.337 -0.130 0 40 DBAB CC(C)(NCCNC(C)(C)P(=O)(O)O)P(=O)(O)O 19594721 OMDINQXXJNQASU-UHFFFAOYSA-N 304.220 -0.007 0 40 DBAB biogenic O=C1N[C@H]2[C@H]3N1CN(CCO)CN3C(=O)N2C1CCCCC1 36553516 ZGAQCFFLGNFHMQ-NEPJUHHUSA-N 309.370 -0.043 0 40 DBAB NC(=O)C(NC(=O)NCCCn1cnc2ccccc21)C(N)=O 45858222 DYIAIODGKMKXBK-UHFFFAOYSA-N 318.337 -0.935 0 40 DBAB COCCN(CC(N)=O)Cc1cc(=O)n2cc(C)ccc2n1 58202177 INYCBZSCVNZDSS-UHFFFAOYSA-N 304.350 -0.063 0 40 DBAB CN(C)C[C@]1(O)CCN(C(=O)Cn2nc3ccccc3n2)C1 257341862 ZMFJVYJNQIGURH-OAHLLOKOSA-N 303.366 -0.044 0 40 DBAB COCC(=O)N1CC2(CCN(CC(N)=O)CC2)C[C@]1(C)CO 257341901 ZMJKWKJIGFRFDV-CQSZACIVSA-N 313.398 -0.816 0 40 DBAB O=C(NCc1ccco1)C(=O)NC[C@]1(OCCO)CCOC1 1565520036 ZBZDOIFLKXGPAD-CQSZACIVSA-N 312.322 -0.820 0 40 DBAB Cn1cnc(C(=O)N2C[C@H]3ON=C(C(=O)N4CCCC4)[C@H]3C2)n1 1565544599 MREFKZVMFXAYBN-VHSXEESVSA-N 318.337 -0.736 0 40 DBAB CCCCn1nnnc1CN1CCN(CC(=O)NC2CC2)CC1 20952367 TUFQUMVFTJMVIM-UHFFFAOYSA-N 321.429 -0.131 0 40 DBAB NC(=O)[C@H]1CC(C(=O)N2CCOCC2)=NN1c1ccccc1 29434173 OKDZKOYQIUPUDJ-CYBMUJFWSA-N 302.334 -0.035 0 40 DBAB COCCn1nc(C(=O)N[C@@H](C)Cn2cccn2)ccc1=O 31396302 RAAIJOOUIBKSTA-NSHDSACASA-N 305.338 -0.095 0 40 DBAB O[C@@H](COCCOCCN1CCOCC1)CN1CCOCC1 35061595 TZZQGVUMVFEHSR-OAHLLOKOSA-N 318.414 -0.955 0 40 DBAB COC[C@H](O)CN(C)C(=O)NC1CCN(S(C)(=O)=O)CC1 65444376 OVSPZUHSRGHXPE-LLVKDONJSA-N 323.415 -0.941 0 40 DBAB CNC(=O)[C@H]1CCCCN1CC(=O)N1CCN(C(C)=O)CC1 89954487 HFCHDNQGLWWLPQ-CYBMUJFWSA-N 310.398 -0.722 0 40 DBAB CC[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@H]1N(C)C 101320346 AXDZEDMQCUPLHL-CMPLNLGQSA-N 318.381 -0.130 0 40 DBAB CC(=O)Nc1ccnn1CCNC(=O)[C@@]1(C)CN(C)CCO1 257262814 LNAWKDLWJJPIEF-CQSZACIVSA-N 309.370 -0.322 0 40 DBAB COCC(=O)N[C@@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@H]1O 257318023 VMEFIKBIOWGMJZ-CHWSQXEVSA-N 322.361 -0.235 0 40 DBAB COc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@H](N)[C@@H]1C 519829528 YZPCFLZRWGISOU-KWQFWETISA-N 313.379 -0.096 0 40 DBAB COC[C@H](NS(=O)(=O)c1ccc2c(c1)ncn2C)C(=O)O 547563164 QKJHFTQZIKZDKV-JTQLQIEISA-N 313.335 -0.049 0 40 DBAB CO[C@H]1O[C@H](COC(C)=O)[C@@H](N(C)C(C)=O)[C@H]1OC(C)=O 4995345 NHRBYEWBUCWIOW-LPWJVIDDSA-N 303.311 -0.301 0 40 DBAB Cn1nc(N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c1=O 5689716 MZTTZFRUMHKCKY-UHFFFAOYSA-N 319.340 -0.055 0 40 DBAB COCCCNC(=O)[C@H](C)N1CCN(CCC(=O)O)CC1 35687266 IUUKGUAZMKBBLB-LBPRGKRZSA-N 301.387 -0.380 0 40 DBAB CN(CC(=O)N1CCNC1=O)Cc1nc2sccc2c(=O)[nH]1 57358915 JZDRRIMGQXHOEG-UHFFFAOYSA-N 321.362 -0.032 0 40 DBAB CCc1cc(N2CCN(CC(=O)OC)CC2)n2ncnc2n1 58368277 FKIDPWTVVZVKFF-UHFFFAOYSA-N 304.354 -0.018 0 40 DBAB O=C(CC1CCCC1)NCCNS(=O)(=O)N1CCOCC1 65591032 WDEQZTWLQMJENO-UHFFFAOYSA-N 319.427 -0.151 0 40 DBAB O=C(CN1CCc2cncnc2C1)N[C@@H]1CCCCNC1=O 69454433 WRIOFUQGWQQWGQ-GFCCVEGCSA-N 303.366 -0.380 0 40 DBAB CN1C(=O)CN(NC(=O)CCNC(=O)c2ccsc2)C1=O 95456616 XSAGAXMXTWYKQO-UHFFFAOYSA-N 310.335 -0.207 0 40 DBAB Cc1nonc1CC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1 257229185 FXAISGHKCJXCOC-AWEZNQCLSA-N 318.337 -0.532 0 40 DBAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)C3CC3)[C@H]2O)CC1 257289956 QAXJEJIFODWURR-RBSFLKMASA-N 309.410 -0.041 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)NC[C@H]3CCCO3)cnc21 13531509 MDFAZGSXYGAUJK-SECBINFHSA-N 306.326 -0.697 0 40 DBAB O=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)NCc1ccco1 40268113 VNNHONSFZDIRMZ-VIFPVBQESA-N 315.351 -0.618 0 40 DBAB O=C1COc2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2N1 40468038 UHXLEDDBCNJCSM-SECBINFHSA-N 310.331 -0.066 0 40 DBAB C[C@H](CN(C)C(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O 42699772 HDEZTKZCPQZUKZ-NXEZZACHSA-N 306.384 -0.020 0 40 DBAB Cn1c(=O)c2ccc(C(=O)N3CCC[C@@H](O)C3)nc2n(C)c1=O 44909992 FJKDSQORGOZBHS-SECBINFHSA-N 318.333 -0.771 0 40 DBAB COc1ccc(OC)c([C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1 45614725 XTQPDNUQXSDIOD-SSDOTTSWSA-N 324.337 -0.597 0 40 DBAB CC[C@H](C(N)=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 58341245 QJSFBVDJRMFRMO-GFCCVEGCSA-N 312.395 -0.348 0 40 DBAB Cn1nnnc1SCC(=O)N1CC2(COC(C)(C)OC2)C1 70971301 XKKPWVGJDMDADM-UHFFFAOYSA-N 313.383 -0.086 0 40 DBAB C[C@H]1CN(C(=O)CCCS(=O)(=O)N2CCCC2)CC(=O)N1 408468385 QHFFNJBCTGGGKO-NSHDSACASA-N 317.411 -0.461 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12)N1CCCC1 1565550432 ABYITMRVMWVBMT-MMVSWEMESA-N 307.350 -0.407 0 40 DBAB NC(=O)CCc1nnc(SCC(=O)NC(N)=O)n1C1CC1 12749874 WATZKXODSOFBJP-UHFFFAOYSA-N 312.355 -0.682 0 40 DBAB O=C(NCCOCCO)C(=O)Nc1cccc(-n2cnnc2)c1 49548277 ZGEPRIDRRRVJGG-UHFFFAOYSA-N 319.321 -0.669 0 40 DBAB CNC(=O)C1(C)CCN(S(=O)(=O)c2cn(C)cn2)CC1 257223329 DWWOJSMSKHSOGH-UHFFFAOYSA-N 300.384 -0.043 0 40 DBAB CCc1nccn1CCC(=O)N1CCN(C)C[C@H](C(=O)NC)C1 257279766 OICCSUQXUNTLFM-ZDUSSCGKSA-N 321.425 -0.028 0 40 DBAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCCCO)cc1 408589127 DRPCLFKNMIWABA-JTQLQIEISA-N 316.379 -0.139 0 40 DBAB COC1CCN(S(=O)(=O)N[C@H]2C(=O)NCC2(C)C)CC1 585094220 RXBYUVHQKUBUTB-JTQLQIEISA-N 305.400 -0.544 0 40 DBAB CNC(=O)C[C@@H]1CN(C(=O)c2ccnc(NC)c2)C[C@@H]1OC 585277156 KPBRXOIYSSYRAH-NEPJUHHUSA-N 306.366 0.346 0 40 DBAB CC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 180714 KWVAIJKGSCETHM-UHFFFAOYSA-N 301.100 -0.225 0 40 DBAB CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(=O)N[C@H]1CC 36389525 BOKFFBPTIZXMLT-VIFPVBQESA-N 310.354 -0.673 0 40 DBAB COCCNC(=O)CN(C)S(=O)(=O)N1CCC[C@H](C)C1 45798623 BHFDQCYUPCLMQP-NSHDSACASA-N 307.416 -0.343 0 40 DBAB O=C(NCCn1nnn(-c2cccs2)c1=O)c1ccno1 72341027 TYSCEUVQAQYIQF-UHFFFAOYSA-N 306.307 -0.092 0 40 DBAB CCCS(=O)(=O)N1CCO[C@@]2(COCCN(C(C)=O)C2)C1 96229538 YGCQTSLPTNTKLJ-CYBMUJFWSA-N 320.411 -0.324 0 40 DBAB CN(C)c1cncc(O[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C2)n1 225398088 FHIHGEKFYDPQOC-MNOVXSKESA-N 319.365 -0.199 0 40 DBAB COc1ccc(O[C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)nn1 225433613 QPQGRUWJPREVJO-VIFPVBQESA-N 317.305 -0.138 0 40 DBAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1=NCCS1 2659205 RVVKXUZIHAGEBY-UHFFFAOYSA-N 304.331 -0.091 0 40 DBAB CN1CC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O 12936729 YNTUYJUATRKQTI-UHFFFAOYSA-N 304.306 -0.094 0 40 DBAB CN(C)c1cc(CNS(=O)(=O)N2CCOCC2)ccn1 40512769 ZULIIQBYSMFVNW-UHFFFAOYSA-N 300.384 -0.186 0 40 DBAB CNC(=O)[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 40555181 JDAOOSIGAAPPAK-ZDUSSCGKSA-N 316.317 -0.860 0 40 DBAB Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1c[nH]ccc1=O 44892337 WYSFOIRDIDBHPX-UHFFFAOYSA-N 303.322 -0.020 0 40 DBAB CCOC(=O)[C@@H](C)NC(=O)COCC(=O)NCCCCOC 58365020 MSJPWMMHGHHGLE-LLVKDONJSA-N 318.370 -0.386 0 40 DBAB Cc1cc(N2CCN(C(=O)Cn3cnnn3)CC2)nc(C)n1 67314179 NVFZOFUXCUUTPH-UHFFFAOYSA-N 302.342 -0.571 0 40 DBAB O=C([C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2)N1CCOCC1 96253228 DKWRJJKUJUBILD-FRRDWIJNSA-N 304.350 -0.071 0 40 DBAB Cc1cc(C(=O)N2CCN(CCS(N)(=O)=O)CC2)co1 189527772 OVKJZSQTSKNTHQ-UHFFFAOYSA-N 301.368 -0.366 0 40 DBAB CN(C)S(=O)(=O)N1CCOC[C@H]1CCc1cnccn1 257317028 VIBNTDFIILZDEZ-GFCCVEGCSA-N 300.384 -0.084 0 40 DBAB CN(CC(N)=O)C1CN(c2ccc3nnc(C4CC4)n3n2)C1 1565520680 DVDUMDRLUGMBJN-UHFFFAOYSA-N 301.354 -0.393 0 40 DBAB CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 518060 AVNJCDRLZOVEDM-IDTAVKCVSA-N 323.353 -0.716 0 40 DBAB biogenic O=C(NCCCN1CCOCC1)C(=O)NCc1ccccn1 19201476 ZRHBHENXEFYTSA-UHFFFAOYSA-N 306.366 -0.464 0 40 DBAB COC(=O)c1cn(CCN2CCOCC2)cc(C(=O)OC)c1=O 19797667 WZIWBHFPLWAHEC-UHFFFAOYSA-N 324.333 -0.246 0 40 DBAB COC(=O)c1c(NC(=O)c2nn(C)cc2C(=O)O)cnn1C 20616443 AZEXQSGTSFVDGD-UHFFFAOYSA-N 307.266 -0.109 0 40 DBAB O=C(O)CCN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 35125653 VOOIMZVVKNAUTL-JTQLQIEISA-N 304.368 -0.960 0 40 DBAB CC(=O)N1CCC(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1 44893497 XLUFJTWAIJLHGT-UHFFFAOYSA-N 322.365 -0.569 0 40 DBAB CNC(=O)c1cn[nH]c1C1(C)CCN(C(=O)C2CNC2)CC1 72388868 ABVQPAZALDFUOE-UHFFFAOYSA-N 305.382 -0.131 0 40 DBAB C[C@@H](CNC(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCOCC1 89900775 WFIQGPLAAVZAIE-RYUDHWBXSA-N 319.427 -0.464 0 40 DBAB Cc1c(CCC(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)cnn1C 257295594 QZBFFDMJYIAVAZ-OLZOCXBDSA-N 307.398 -0.145 0 40 DBAB Cc1cc(N2CCC[C@@H](NS(C)(=O)=O)C2)n2ncnc2n1 642326851 UUZUOWKBRQRYBZ-SNVBAGLBSA-N 310.383 -0.049 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1cccnc1)CCO2 2037984210 UHKIWKGPWKUBSB-OAHLLOKOSA-N 305.334 -0.219 0 40 DBAB O=c1nc(Nc2ccccc2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5461151 VZBLAHTVTVVEKE-ASEORRQLSA-N 319.317 -0.402 0 40 DBAB CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCCC(=O)O 7262441 LEJQKBWHZBPLPW-SNVBAGLBSA-N 314.338 -0.088 0 40 DBAB in-vitro CCN(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1 8130148 CDKFAJXOYDMROR-QMMMGPOBSA-N 319.412 -0.662 0 40 DBAB CCCn1nc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1=O 23027687 KFPSATIBNPJAFA-SNVBAGLBSA-N 313.379 -0.088 0 40 DBAB CC(C)(C)NC(=O)NC(=O)Cn1c(-c2ncccn2)noc1=O 58305303 SEPSTHDIALPQKA-UHFFFAOYSA-N 320.309 -0.082 0 40 DBAB Cc1cc(C(=O)NCCn2nc3ccccn3c2=O)n(C)n1 65412461 QVCGVCGNVNUSFZ-UHFFFAOYSA-N 300.322 -0.032 0 40 DBAB CN(C)C(=O)[C@H]1CCCN1c1ncnc2c1cnn2CCO 65457993 MHBMGGIWPAIVKN-LLVKDONJSA-N 304.354 -0.124 0 40 DBAB COc1ccccc1C[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O 65462713 ZJIATYYEDWHTJS-MRVPVSSYSA-N 308.338 -0.735 0 40 DBAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)Cn1cccn1 257225020 FEMMHYCGSOFQQM-OAHLLOKOSA-N 316.365 -0.227 0 40 DBAB CCCS(=O)(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 257301180 RXIAXUQSJAVBFS-STQMWFEESA-N 306.428 -0.116 0 40 DBAB C[C@@]1(C(=O)NCc2ccncc2)CN(S(C)(=O)=O)CCO1 257336017 YMUVWYRENXNESH-ZDUSSCGKSA-N 313.379 -0.252 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CN(C)Cc2cccnc2)[C@@H]1O 585285922 UDHFGYCINRIHJV-FMKPAKJESA-N 323.393 -0.348 0 40 DBAB Cc1cccc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 585287681 ALHKEPSMIXQXRT-OAGGEKHMSA-N 320.389 -0.127 0 40 DBAB O=C(NC[C@]1(OCCO)CCOC1)C(=O)Nc1ccccc1 658415309 VJLOLDBCOOUZSC-OAHLLOKOSA-N 308.334 -0.091 0 40 DBAB CC(=O)N1CCN(C(=O)CN2CCC(C)CC2)C[C@H](C(N)=O)C1 1848356173 IQKKFXIDJKNRIO-CQSZACIVSA-N 324.425 -0.490 0 40 DBAB C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O 2572101 AENHOIXXHKNIQL-AUTRQRHGSA-N 323.349 -0.644 0 40 DBAB Cn1ncc(Cl)c1C(=O)NC(=S)NN1CCOCC1 2779339 JSAYBFHLTCZOHI-UHFFFAOYSA-N 303.775 -0.075 0 40 DBAB CNC(=O)CN1CCC(NC(=O)Cc2c(C)nn(C)c2C)CC1 25234496 CJBDOVQJRVMEEW-UHFFFAOYSA-N 321.425 -0.094 0 40 DBAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCC(=O)O 36693371 WSRZTSGYMDEOID-UHFFFAOYSA-N 305.294 -0.151 0 40 DBAB CN1N=C(C(=O)NCc2ccc(-n3cncn3)nc2)CCC1=O 40534741 ZIPHTYFBMRMJHX-UHFFFAOYSA-N 313.321 -0.113 0 40 DBAB CNC(=O)CN1CCC(NC(=O)Cn2ccccc2=O)CC1 46448944 VJUCKPDUOFARNS-UHFFFAOYSA-N 306.366 -0.825 0 40 DBAB CNC(=O)c1cc(S(=O)(=O)NCCN(C)C2CC2)cn1C 95956019 QURKKLFGFRSRQW-UHFFFAOYSA-N 314.411 -0.243 0 40 DBAB CC[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@H]1N(C)C 101320345 AXDZEDMQCUPLHL-ZYHUDNBSSA-N 318.381 -0.130 0 40 DBAB Cc1nc(CN2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)c[nH]1 108527358 MTVJKIQZFYFBKB-STQMWFEESA-N 314.411 -0.047 0 40 DBAB CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)c1ccnn1C 257248221 JCRYMJMHCUSAPY-OAHLLOKOSA-N 316.365 -0.077 0 40 DBAB Cc1nonc1CC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257306788 SVWUILSRYGXCGV-MPKXVKKWSA-N 310.354 -0.739 0 40 DBAB COCc1nc(OC)cc(N2CC3(C[C@H](O)CNC3=O)C2)n1 1548522969 IBSRRYYMEYBRQJ-VIFPVBQESA-N 308.338 -0.681 0 40 DBAB CC(=O)c1cc(C(=O)N2CCC3(CC2)CNC(=O)CO3)n[nH]1 1565548975 KGHSHMWGRSVOEE-UHFFFAOYSA-N 306.322 -0.267 0 40 DBAB Cn1c(N)c(C(=O)CSC2=NCCS2)c(=O)n(C)c1=O 3266413 FWVJIQLHGZPLPW-UHFFFAOYSA-N 314.392 -0.315 0 40 DBAB O=C(OCC(=O)N1CCCC1=O)c1ccc(-n2cnnn2)cc1 3548334 JGOQZWGBSPSNRU-UHFFFAOYSA-N 315.289 -0.032 0 40 DBAB COCCN1CCN(CC(=O)NC2CCN(C3CC3)CC2)CC1 42565285 NNQGQMHRSIVZAI-UHFFFAOYSA-N 324.469 -0.007 0 40 DBAB CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O 44168862 PYQSNDGHZWMGCA-RKQHYHRCSA-N 305.371 -0.473 0 40 DBAB COCCNC(=S)NCCN1CCN(c2ncccn2)CC1 44241731 PRNMOKBRXDKYHV-UHFFFAOYSA-N 324.454 -0.291 0 40 DBAB CC(=O)N1CCN(C(=O)COc2ccccc2)C[C@H]1C(N)=O 72350907 IACKZAPWCXHWKF-ZDUSSCGKSA-N 305.334 -0.390 0 40 DBAB Cc1cn([C@@H]2CN(Cc3cn(C)cn3)C[C@H]2O)c(=O)nc1O 1615158200 QMBQVTBVZWPLRB-VXGBXAGGSA-N 305.338 -0.591 0 40 DBAB COC(=O)[C@H]1C[C@H](N2CCCC2)CCN1S(=O)(=O)N(C)C 2055732414 INUFXZVNLOHDSZ-VXGBXAGGSA-N 319.427 -0.105 0 40 DBAB O=C(NC1CC1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1 8298458 MEKSMQHNROYIMZ-GLQYFDAESA-N 319.409 -0.198 0 40 DBAB biogenic,in-vitro CCCn1c(N)c(C(=O)CN2C[C@H](C)O[C@H](C)C2)c(=O)[nH]c1=O 13139972 UFYZUROVGCTVFS-AOOOYVTPSA-N 324.381 -0.179 0 40 DBAB CCn1cc(NC(=O)C2CCN(CC(=O)NC(N)=O)CC2)cn1 58289798 WYFODQSCIPKCQA-UHFFFAOYSA-N 322.369 -0.252 0 40 DBAB Cc1ccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c(=O)[nH]1 75123664 YUHOFXNBARGSOM-JTQLQIEISA-N 313.379 -0.163 0 40 DBAB Cc1ncncc1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257315728 VCNRTZNPCIISOE-MGPQQGTHSA-N 306.366 -0.261 0 40 DBAB Cn1cnc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)n1 1565548957 JUISDNIQZBAWBO-UHFFFAOYSA-N 313.383 -0.641 0 40 DBAB CC[C@@H](N)C(=O)N1CCOCCOCCOCCOCC1 5004340 JXEWHKXEFOLTIX-CYBMUJFWSA-N 304.387 -0.368 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@H](C2OCCO2)C1 69451275 JCVVIPDAKNNSLY-NSHDSACASA-N 306.384 -0.352 0 40 DBAB Cn1ccnc1CN1CCN(CC(=O)NC2CCOCC2)CC1 69510697 OIQNYOVFYMHDCY-UHFFFAOYSA-N 321.425 -0.167 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCCN(C(=O)N2CCOCC2)C1 82167096 SZZWGGROLQMGKK-LLVKDONJSA-N 305.400 -0.158 0 40 DBAB C[C@@H]1CN(C)CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 89937769 RVDPLGNOXPNTDB-MVIFTORASA-N 306.366 -0.740 0 40 DBAB CCCC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O 104215215 LLEPWJBGCCENAR-NZPIUUIZSA-N 313.306 -0.484 0 40 DBAB CS(=O)(=O)N(CC(=O)NCCO)Cc1ccc(F)cc1 408609277 MTOXUIYQLHSOOE-UHFFFAOYSA-N 304.343 -0.304 0 40 DBAB COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)COC)CC2 585096632 WPXYSDHFHJGUFW-JTQLQIEISA-N 310.354 -0.191 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)cc1 3886453 YBWUYYVFHIGKPL-GZMMTYOYSA-N 301.320 -0.096 0 40 DBAB C[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)CCO1 40477871 UVOQAFDHUGRSII-CYBMUJFWSA-N 305.382 -0.154 0 40 DBAB CC(=O)N[C@@H](CC(=O)NC(C(N)=O)C(N)=O)c1ccc(C)cc1 42789471 DQLARSHUVWLENQ-NSHDSACASA-N 320.349 -0.982 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)CCCn3cncn3)CC2)N1 54150280 ZXXZVFAAPUPTIF-UHFFFAOYSA-N 306.326 -0.741 0 40 DBAB CC(=O)NCC1CCN(C(=O)Cn2nc(O)ccc2=O)CC1 61634393 XZVYJBIEDQRHII-UHFFFAOYSA-N 308.338 -0.676 0 40 DBAB CN(C)S(=O)(=O)N1CCC[C@H]1C(=O)N1CCSCC1 66936863 XLVLCSITNUZOTQ-JTQLQIEISA-N 307.441 -0.167 0 40 DBAB CC(=O)NC[C@@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 67364787 CXCWLOFOZASSJJ-RYUDHWBXSA-N 302.396 -0.204 0 40 DBAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1cnn([C@H]2CCOC2)c1 96123019 RVNIEQDGWWBBHM-NSHDSACASA-N 319.321 -0.277 0 40 DBAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2 102794753 RLJSXOYOJXBROB-QCPCCJPKSA-N 304.346 -0.053 0 40 DBAB Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(C(=O)c3ccco3)C1)C2 306124058 BELGHUSOOSDXGQ-HNNXBMFYSA-N 316.317 -0.376 0 40 DBAB COc1ccccc1CNC(=O)C(=O)NC[C@]1(O)CCOC1 575415609 GKILDSPOABTXTF-OAHLLOKOSA-N 308.334 -0.421 0 40 DBAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1ncn2CCO 12406620 YEQVNBSVNIEWGN-UHFFFAOYSA-N 300.318 -0.063 0 40 DBAB CC(C)CNC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 20768778 CGYDSLKZHAQBGL-UHFFFAOYSA-N 313.379 -0.278 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCC[C@@H]2CN)cc1C(N)=O 44556457 DCRZZSFWZDIKJH-SECBINFHSA-N 300.384 -0.374 0 40 DBAB CC(C)c1ncc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)cn1 65426829 WMPKQSMRLSUKOH-LBPRGKRZSA-N 303.366 -0.257 0 40 DBAB Cc1nc(C)n(C[C@@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1 106908791 OTAFWBNRFOKAJN-CABCVRRESA-N 320.397 -0.147 0 40 DBAB O=C(CN1C[C@H]2CN(C(=O)Cc3cc[nH]n3)C[C@H]2C1)N1CCC1 1048739598 XDUSPYAPDXMYOL-BETUJISGSA-N 317.393 -0.425 0 40 DBAB COC(=O)c1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 32904700 PTHDMWSMFDUEQI-UHFFFAOYSA-N 303.274 -0.038 0 40 DBAB CN(CC(=O)NCCc1cn2ccccc2n1)S(C)(=O)=O 46195634 VOEKLABLJUVZJW-UHFFFAOYSA-N 310.379 -0.116 0 40 DBAB C[C@@H]1CN(CCS(C)(=O)=O)CCN1Cc1nccn1C 69696564 DXKACHNKNQBQJZ-GFCCVEGCSA-N 300.428 -0.029 0 40 DBAB CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1 72260145 HNWYBMGDORSJHM-UHFFFAOYSA-N 320.353 -0.981 0 40 DBAB CC1(C)NC(=O)N(CC(=O)N[C@@H]2CCc3nccn3C2)C1=O 72278555 DNBTYXRHOKFUIY-SECBINFHSA-N 305.338 -0.356 0 40 DBAB Cc1nn(CC(=O)N2CCOC[C@H]2C(N)=O)c(C)c1Cl 91780780 VEUHRSMGZRLXND-VIFPVBQESA-N 300.746 -0.134 0 40 DBAB COCCN(C)S(=O)(=O)N1CCO[C@H](c2cnn(C)c2)C1 97012588 GYYCSMYMQNJKGC-LBPRGKRZSA-N 318.399 -0.384 0 40 DBAB COC(=O)C12[C@H]3CC(=O)[C@H]4[C@@H]3[C@@H]3[C@@H]1CC(=O)[C@@H]3C42C(=O)OC 104287134 RLINYGBGHUKBFD-LFYNIGGDSA-N 304.298 -0.011 0 40 DBAB COc1cccc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)c1F 257221770 DQLAOQQJNUZJEN-GHMZBOCLSA-N 318.370 -0.071 0 40 DBAB Cc1nccc(CN2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)n1 257320479 VWZZMRKUURVXKH-ZIAGYGMSSA-N 314.349 -0.450 0 40 DBAB COc1cccc(-c2nnn(CC(=O)N3CCNC3=O)n2)c1 9483561 NLOPADPONHGFEO-UHFFFAOYSA-N 302.294 -0.100 0 40 DBAB O=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cccnc1 36352940 HRUIAPLYTZQCAN-JTQLQIEISA-N 312.351 -0.494 0 40 DBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCNc1cnccn1 47492853 GZKMORHNEUNJLV-SNVBAGLBSA-N 313.383 -0.571 0 40 DBAB CCC[C@@]1(C)NC(=O)N(Cc2cc(=O)n(C)c(=O)n2C)C1=O 58984194 JVGXWLHOCOJSLH-CQSZACIVSA-N 308.338 -0.305 0 40 DBAB Cc1cnn([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)c1 69456763 PHVYVEYHBJPWQT-LLVKDONJSA-N 305.338 -0.093 0 40 DBAB Cc1onc2c(=O)n(C)nc(C(=O)NCCNC(=O)C3CC3)c12 84066645 VBRIEMRPKBGKIK-UHFFFAOYSA-N 319.321 -0.514 0 40 DBAB O=C(NCc1cc[nH]n1)NC[C@H]([C@H]1CCOC1)N1CCOCC1 89765093 LCPDWVVFTSRXPL-GXTWGEPZSA-N 323.397 -0.054 0 40 DBAB COC[C@]12COC[C@H]1CN(S(=O)(=O)c1cn(C)cn1)C2 96208865 XHKHJOSEUOTSRD-ZYHUDNBSSA-N 301.368 -0.296 0 40 DBAB Cc1cc(=O)n2nc(CC(=O)NCCc3c[nH]cn3)nc2[nH]1 101432282 KATZNWKVFHRWTH-UHFFFAOYSA-N 301.310 -0.649 0 40 DBAB C[C@H]1C[C@@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108535156 IAVBFAWOESBCOL-BJDJZHNGSA-N 302.396 -0.096 0 40 DBAB CC(=O)NCCNC(=O)[C@H]1CN(c2ccc(F)cc2)CCN1 257240700 HUSWATQOZJBYOO-CQSZACIVSA-N 308.357 -0.144 0 40 DBAB O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1ncccn1 257254092 KBNYZQYUAWDPQQ-JHJVBQTASA-N 306.366 -0.179 0 40 DBAB COc1nc(OC)nc(N2CC[C@](O)(CN3CCCC3)C2)n1 257271351 MXYNIFRPYSXPBX-AWEZNQCLSA-N 309.370 -0.074 0 40 DBAB COC(=O)c1cn(NC(=O)Cn2cccn2)cc2c(O)nnc1-2 524733234 AMBFHPWMZCOIIE-UHFFFAOYSA-N 316.277 -0.158 0 40 DBAB Cc1oncc1CNS(=O)(=O)CCN1C(=O)CCCC1=O 575605151 NICQWODCBZERPP-UHFFFAOYSA-N 315.351 -0.058 0 40 DBAB CS(=O)(=O)c1ccccc1-n1nnnc1S(C)(=O)=O 987452 MMMMTHOLKYKHHN-UHFFFAOYSA-N 302.337 -0.531 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N[C@H](C)Cn2cccn2)CC1 65565482 DEQZNFHCMRGXGP-CYBMUJFWSA-N 322.413 -0.265 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)[C@@H](C)NC(N)=O)CC2)n1 69815419 JLHOZONOEZBGNW-SNVBAGLBSA-N 322.369 -0.419 0 40 DBAB Cn1cccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)c1=O 96516500 WWVVMNKMGDTERX-SECBINFHSA-N 300.336 -0.129 0 40 DBAB CC(=O)N[C@@H]1CN(Cc2ccc(OCC(=O)O)cc2)C[C@H]1O 257278319 OBTIVPMOKYEQDP-ZIAGYGMSSA-N 308.334 -0.169 0 40 DBAB CN(C(=O)Cn1cnnn1)C1CCN(CCn2cccn2)CC1 329250755 XUBVSTCLTXQTIW-UHFFFAOYSA-N 318.385 -0.507 0 40 DBAB CC(=O)O[C@H]1CO[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4557396 MJOQJPYNENPSSS-LOWDOPEQSA-N 318.278 -0.299 0 40 DBAB O=C(O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 20284540 NABPJDUNLQHJIK-UHFFFAOYSA-N 313.291 -0.670 0 40 DBAB CCOC(=O)C1=C(CN(CC(N)=O)C2CCCC2)NC(=O)NC1 47274167 XPUZOYKCQZBMKA-UHFFFAOYSA-N 324.381 -0.154 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)c2cc(C)nn2C)CC1 71881880 XHCPAOGTMKMCIY-ZDUSSCGKSA-N 310.398 -0.116 0 40 DBAB Cc1noc(C)c1CNC(=O)[C@H]1CCCN1S(N)(=O)=O 95955348 WKYANPQLLXPDGM-SNVBAGLBSA-N 302.356 -0.424 0 40 DBAB O=C(Cn1c(=O)oc2ccccc21)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257209000 BONVSKDIWIFLII-GLXFQSAKSA-N 306.318 -0.015 0 40 DBAB Cc1nonc1CC(=O)N1CC[C@@H]2OCC(=O)N(C)[C@H]2CC1 257284027 PAYIIPRWFDGVBH-RYUDHWBXSA-N 308.338 -0.231 0 40 DBAB COC(=O)c1cn([C@H](CC(N)=O)C(=O)O)cc2c(O)nnc1-2 524731344 UDVYODXMTVVRCE-SSDOTTSWSA-N 308.250 -0.624 0 40 DBAB biogenic CC1(C)O[C@@H]2[C@@H](C(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1 5033979 RRTBBKSJPNRFCG-CIOUSYIGSA-N 321.293 -0.089 0 40 DBAB in-vitro COC(=O)Cn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 12525563 GMHHNMJVSRBYIW-UHFFFAOYSA-N 305.294 -0.534 0 40 DBAB O=C1CN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CCN1 23381107 MCNVCEGHHKMQDS-UHFFFAOYSA-N 310.379 -0.198 0 40 DBAB O=C(Cn1cccn1)NC[C@H]([C@H]1CCOC1)N1CCOCC1 48276418 HWWIHBBGGHYQSM-UONOGXRCSA-N 308.382 -0.263 0 40 DBAB CN(C)S(=O)(=O)c1ccc(CN2CC[C@H](C(N)=O)C2)o1 52961787 HRKLXTIHSJYKOE-VIFPVBQESA-N 301.368 -0.163 0 40 DBAB CCCN1CCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CC1 54484723 ACSMXVVBZBHVFS-GFCCVEGCSA-N 303.428 -0.035 0 40 DBAB CN(CC(=O)N1CCC[C@@H](n2cccn2)C1)S(C)(=O)=O 69431820 WXZZJCVGYHLBPC-LLVKDONJSA-N 300.384 -0.062 0 40 DBAB Cc1nnc(N2CCN(CCC(=O)O)CC2)c(C(N)=O)c1C 69947906 BWJCMNFEBHISHI-UHFFFAOYSA-N 307.354 -0.211 0 40 DBAB COc1cc2nc(C)n(CC(=O)NCCO)c(=O)c2cc1OC 72325912 ZRWPSILIJKMZDA-UHFFFAOYSA-N 321.333 -0.169 0 40 DBAB biogenic CN1CCN(C(=O)[C@@H]2C[C@H]3CN(c4ncccn4)C[C@H]2O3)CC1 107264382 VKVRSMGNIFSHKC-BFHYXJOUSA-N 317.393 -0.156 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)C2CCOCC2)C1 257293840 QRKGMOIEITVZMI-CYBMUJFWSA-N 311.382 -0.534 0 40 DBAB C[C@H](O)CNS(=O)(=O)C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)CCO1 521396978 AMRWQLTYSGSVDL-NOOOWODRSA-N 320.411 -0.830 0 40 DBAB COC(=O)c1ccc(NC(=O)C(=O)NN2CCN(C)CC2)cc1 9993654 PIVPEAHYDQSVSR-UHFFFAOYSA-N 320.349 -0.310 0 40 DBAB Cc1nc(C)c(CC(=O)NCCCN2CCOCC2)c(=O)[nH]1 19937524 NHKIRKJXSBECJC-UHFFFAOYSA-N 308.382 -0.232 0 40 DBAB COC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CC(=O)N2C 35176623 RVNSBLWDUXBMST-UHFFFAOYSA-N 312.347 -0.001 0 40 DBAB Cc1nn(C)c(C)c1S(=O)(=O)NCCCN1CCNCC1 36300227 NEYWJTNBSPCSHY-UHFFFAOYSA-N 315.443 -0.389 0 40 DBAB CN1C[C@H](C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)CC1=O 48325731 QEFMGKRMVSKMPD-WDEREUQCSA-N 317.411 -0.748 0 40 DBAB Cn1cc([C@H]2C[C@@H]2C(=O)NCC2(C(N)=O)CCOCC2)cn1 71841367 TYYZLYYGIOUKDN-NEPJUHHUSA-N 306.366 -0.078 0 40 DBAB CN(C)CCOc1cc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)ccn1 514872644 RHXHVYNGNGRKLE-KBPBESRZSA-N 322.409 -0.231 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1O 4027859 OIXDAEIOQFFRMF-QAUDVVSPSA-N 309.318 -0.317 0 40 DBAB CC(=O)N1CCN(C(=O)[C@H]2CCN(c3cccnn3)C2)CC1 72366463 KTWFLLPWSCFLTB-ZDUSSCGKSA-N 303.366 -0.006 0 40 DBAB C/C=C/C(=O)Nc1ccc(-n2nnn(CC(N)=O)c2=O)cc1 75163227 DNZCDUGQSCGYBS-NSCUHMNNSA-N 302.294 -0.571 0 40 DBAB NCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 257268490 MLWWMWWJRVDTSA-ZIAGYGMSSA-N 316.361 -0.167 0 40 DBAB O=S(=O)(N[C@H]1CCCN(C[C@H]2COCCO2)C1)C1CC1 1889122688 QKYKBMAYQBJASH-RYUDHWBXSA-N 304.412 -0.052 0 40 DBAB CC(C)[C@@H](OC(=O)CNC(=O)c1ccco1)C(=O)NC(N)=O 32945175 WBIZGIQKAAEBDM-SNVBAGLBSA-N 311.294 -0.228 0 40 DBAB Cn1cc(S(=O)(=O)N[C@H]2C=C[C@H](C(=O)O)C2)cc1C(N)=O 92181762 JJEJBVZVXZXASV-YUMQZZPRSA-N 313.335 -0.568 0 40 DBAB CCOC[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2cnn(C)c21 96044716 ROMUGDJOMORUNX-NSHDSACASA-N 315.395 -0.073 0 40 DBAB Cc1c[nH]c([C@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 257265221 LXUGQELMPJMZCW-SECBINFHSA-N 302.356 -0.833 0 40 DBAB CCn1cc(S(=O)(=O)NCCN2C(=O)COC2=O)nc1C 575617522 FAXPSEPYQNGKKH-UHFFFAOYSA-N 316.339 -0.531 0 40 DBAB NC(=O)CN1CCC[C@@H](NC(=O)Cc2cn3ccccc3n2)C1 1007661557 MWBXSLRKGBNSRX-GFCCVEGCSA-N 315.377 -0.057 0 40 DBAB Cc1ncc(CO)c([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)c1O 2130261 KLRREKPIQIQROK-CABZTGNLSA-N 304.306 -0.001 0 40 DBAB CC(=O)c1cnn(-c2cc(N(CCO)CCO)ncn2)c1C 5345104 ILELTRJFJBSJIL-UHFFFAOYSA-N 305.338 -0.036 0 40 DBAB O=C(O)/C=C\c1ccc(S(=O)(=O)N(CCO)CCO)cc1 6975098 PXRHVZSLYVYUQM-UTCJRWHESA-N 315.347 -0.240 0 40 DBAB CCc1nnsc1C(=O)N1CCC2(CC1)NC(=O)NC2=O 42037859 WKINZRFXWNGJEG-UHFFFAOYSA-N 309.351 -0.085 0 40 DBAB CCO[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1 71827982 UBTCCDGPUWBZAV-SECBINFHSA-N 307.354 -0.034 0 40 DBAB C[C@H](C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1)N1CCOCC1 72269021 IIYHAFUUVSCOPN-KFWWJZLASA-N 311.426 -0.235 0 40 DBAB O=C(c1c[nH]cn1)N1CCc2nnc(Cn3cccn3)n2CC1 96084982 RVPUZUBQFYPZBL-UHFFFAOYSA-N 312.337 -0.056 0 40 DBAB O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 226859825 DNHJQFCWIYYWHX-UHFFFAOYSA-N 312.303 -0.287 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)Cc3cccnc3)C[C@H]2O)CC1 257251515 JRBONPZGRVPNRN-HUUCEWRRSA-N 304.394 -0.557 0 40 DBAB O=C1Nc2ccccc2C[C@@H]1NS(=O)(=O)N1CCOCC1 528542566 QFORGOUNGVUTCY-LBPRGKRZSA-N 311.363 -0.284 0 40 DBAB CNC(=O)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1 3475999 GEZOPNBHSGTYHX-SECBINFHSA-N 307.306 -0.196 0 40 DBAB Nc1ncnc2cc3ncn([C@@H]4O[C@@H](CO)[C@@H](O)[C@H]4O)c3cc12 5389691 BNBAMUAXOTVAHC-FMCLSXCISA-N 317.305 -0.827 0 40 DBAB O=C(O)[C@@H](Cc1c[nH]cn1)N[C@H]1CNN=C1c1ccccn1 5635621 NWCSCKTYKIMEJD-NEPJUHHUSA-N 300.322 -0.234 0 40 DBAB CC(C)(C)NC(=O)CN1CCN(C(=O)c2nccnc2N)CC1 22691339 QVUAANJCUGQHJW-UHFFFAOYSA-N 320.397 -0.269 0 40 DBAB NCC[C@@H]1CN(c2cnn(CCn3cccn3)c(=O)c2)CCO1 23581324 YRDULTKBRZYQBF-CQSZACIVSA-N 318.381 -0.306 0 40 DBAB CCNC(=O)CN1CCN([C@H](C(N)=O)c2ccccc2)CC1 29672984 ALKMOOFJQDAXIZ-HNNXBMFYSA-N 304.394 -0.033 0 40 DBAB CNC(=O)N1CCN(C(=O)N(C)C)C[C@@]2(CC(=O)N(C)C2)C1 96143433 VMJPVGOFWZOBII-CQSZACIVSA-N 311.386 -0.527 0 40 DBAB C[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@H]1N(C)C 101319394 KZERYQJVCXRNBK-MWLCHTKSSA-N 304.354 -0.520 0 40 DBAB O=C1CN([C@@H]2CC(=O)N(CCc3ccccc3F)C2=O)CCN1 103627407 RCRIZBOTOMLGAB-CYBMUJFWSA-N 319.336 -0.073 0 40 DBAB NCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1775962953 AXEKUDWMPOBTMQ-SECBINFHSA-N 317.301 -0.575 0 40 DBAB in-vitro O=C(CNC(=O)N1CCN(c2ncccn2)CC1)NC1CC1 9875827 QZUJTJNOGDCBQL-UHFFFAOYSA-N 304.354 -0.413 0 40 DBAB COCCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@]12O 13545889 KRSWYPWIRLABIP-CVEARBPZSA-N 319.313 -0.174 0 40 DBAB NC(=O)CN1CCN(S(=O)(=O)CCc2ccccc2)CC1 41547730 GPZFHCQPXGINNU-UHFFFAOYSA-N 311.407 -0.338 0 40 DBAB O=C(NCc1cc[nH]n1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1 89765092 LCPDWVVFTSRXPL-JSGCOSHPSA-N 323.397 -0.054 0 40 DBAB COCCn1c2c(ccc1=O)C[C@H](NC(=O)CNC(C)=O)CC2 96067631 VYBVINKSGNYUAA-CYBMUJFWSA-N 321.377 -0.396 0 40 DBAB CCOCC(=O)NC[C@@H]1Cn2nnc(-c3ccnn3C)c2CO1 96069340 CHIJJQSONNPRNR-SNVBAGLBSA-N 320.353 -0.270 0 40 DBAB C[C@@H](CN1CCN(C)CC1)NC(=O)[C@H]1CCS(=O)(=O)C1 97001565 XVTRFGNDZIVTMC-RYUDHWBXSA-N 303.428 -0.827 0 40 DBAB C[C@H](O)CNC(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1 107574462 YABXRZCTWSSBOM-AVGNSLFASA-N 301.387 -0.596 0 40 DBAB CN1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)CN12 514288851 GCAKEYDXPFVXMG-UONOGXRCSA-N 302.378 -0.343 0 40 DBAB biogenic,in-vitro COCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O 514289079 NHCNNBRCPFSATG-MELADBBJSA-N 315.414 -0.208 0 40 DBAB biogenic,in-vitro Nc1ncnc2cc3c(cc12)ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5389682 SPJSEZDBZALDCW-KZVDOYCCSA-N 317.305 -0.827 0 40 DBAB O=C(NCCCO)c1nnc2n(c1=O)CCN2c1ccccc1 12233485 DVRDBIYXZDOBDJ-UHFFFAOYSA-N 315.333 -0.098 0 40 DBAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@@H]2C(N)=O)o1 69452549 UDYAJJPZGMIFNO-SNVBAGLBSA-N 301.368 -0.020 0 40 DBAB COC(=O)CCN(C[C@@H]1CCCO1)C(=O)[C@H]1COCCO1 71908084 VAUOQGNXWCFNLA-NWDGAFQWSA-N 301.339 -0.028 0 40 DBAB C[C@@H]1CN(C)CCN1CCn1cnc2c1c(=O)n(C)c(=O)n2C 89939256 VAVNINLXOAQTIA-LLVKDONJSA-N 320.397 -0.930 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1 101654096 SBHSKKJOZNMAGK-GFCCVEGCSA-N 313.379 -0.140 0 40 DBAB O=C(CN1CCOCC1)N1CC(F)(F)C[C@]2(CCNC2=O)C1 585093231 JYGOPWJIFOHOML-CYBMUJFWSA-N 317.336 -0.308 0 40 DBAB COCCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 4314110 COVNLOKRSPAMFJ-UHFFFAOYSA-N 305.338 -0.050 0 40 DBAB N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O 34349844 ZQOOYCZQENFIMC-STQMWFEESA-N 318.333 -0.203 0 40 DBAB endogenous,in-man Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O)c1 51348751 LSIMDLFQBTXERJ-ZETCQYMHSA-N 313.741 -0.129 0 40 DBAB CCS(=O)(=O)N1CCN(C(=O)Cn2cc(C)cn2)CC1 52053393 OZVQLLBZFRJTIK-UHFFFAOYSA-N 300.384 -0.315 0 40 DBAB Cn1cc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cn1 71793456 ZPEQPHPINZJVJF-GFCCVEGCSA-N 312.395 -0.635 0 40 DBAB CN(CC(=O)N1CCO[C@](C)(C(N)=O)C1)Cc1cccnc1 72379804 NGBRAUSMWLKCIJ-HNNXBMFYSA-N 306.366 -0.384 0 40 DBAB COCCC(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 257266141 MBTIOMFRQJHADT-AAEUAGOBSA-N 320.411 -0.590 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCN([C@H]3CCOC3)CC2)cn1 1565521941 FUXWOPVAPSWFAS-LBPRGKRZSA-N 314.411 -0.095 0 40 DBAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnnn1C 8709129 VMEKLYAMQMIJBZ-UHFFFAOYSA-N 300.388 -0.325 0 40 DBAB COc1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1OC 9419788 VEBGKSHWEWYWGJ-UHFFFAOYSA-N 322.273 -0.626 0 40 DBAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1 19929015 WELNCZJWJPQNCI-UHFFFAOYSA-N 317.345 -0.581 0 40 DBAB Cc1cc(NC(=O)[C@@H](C)OC(=O)CC[C@H]2NC(=O)NC2=O)no1 27081657 SFRHMBYHBZVRIJ-HTQZYQBOSA-N 324.293 -0.159 0 40 DBAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)NC1CC1 32096617 RCLGCGNTVYRAJD-MNOVXSKESA-N 317.411 -0.224 0 40 DBAB COCCOC(=O)[C@H](NS(=O)(=O)c1cccs1)[C@@H](C)O 71921353 ACIDHNQUOUCICT-PSASIEDQSA-N 323.392 -0.035 0 40 DBAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCc2nn(C)c(=O)cc2C1 72302406 VQGZTSKTBITXJT-YPMHNXCESA-N 320.393 -0.178 0 40 DBAB O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)NC[C@@H]1CCCO1 85436842 XLFQJMIVFHUWDG-LSDHHAIUSA-N 311.426 -0.330 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96072321 GUHJWKXNQBFADR-SLEUVZQESA-N 312.366 -0.312 0 40 DBAB Cc1oncc1C(=O)N1C[C@H]2OCC(=O)N(CCN(C)C)[C@@H]2C1 96081570 LILSQIASALHKDB-CHWSQXEVSA-N 322.365 -0.404 0 40 DBAB Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(Cc3ccoc3)C1)OC2 306123074 ADYUOCQJBRWVSL-HNNXBMFYSA-N 318.333 -0.290 0 40 DBAB CCN=c1cc(C)nc(N2CCN([C@@H]3COC[C@H]3O)CC2)[nH]1 2087122764 VOUPOSLOJQIBEN-CHWSQXEVSA-N 307.398 -0.480 0 40 DBAB O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3Sc3ncccn3)CO[C@H]12 4259343 VFDXLSVXTJCMNN-JQCXWYLXSA-N 308.323 -0.686 0 40 DBAB biogenic,in-vitro CO[C@H]1O[C@H](COC(C)=O)[C@H](N(C)C(C)=O)[C@H]1OC(C)=O 4995347 NHRBYEWBUCWIOW-XQHKEYJVSA-N 303.311 -0.301 0 40 DBAB CCOc1ccccc1NC(=O)CN1C[C@@H](O)C[C@@H]1C(N)=O 65606158 AAYIMDJRFLPSIY-CMPLNLGQSA-N 307.350 -0.056 0 40 DBAB CC(=O)N1CCc2ccc(S(=O)(=O)NOCC(=O)O)cc21 71099798 UCMDNXJLOOXFMS-UHFFFAOYSA-N 314.319 -0.110 0 40 DBAB CN(C)CCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O 96115755 MONFYBHSTNJHTL-GFCCVEGCSA-N 304.350 -0.195 0 40 DBAB biogenic COc1ncccc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 216435295 BTANQDNWNWUPBQ-CHWSQXEVSA-N 307.350 -0.392 0 40 DBAB Cn1nccc1CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1 257246541 IUPLKPKKKCJMPO-CHWSQXEVSA-N 302.338 -0.815 0 40 DBAB O=C(Cn1cc(Cl)cn1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257331773 XUFCHLKUJWJYNR-VXGBXAGGSA-N 314.773 -0.560 0 40 DBAB CN(CCO)C[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O 585283555 ANPBBNUHOAHBMC-WBVHZDCISA-N 322.405 -0.523 0 40 DBAB COc1ccc(CN2C(=O)CS(=O)(=O)CC2=O)cc1OC 3121372 UWLKEEALAJAHKK-UHFFFAOYSA-N 313.331 -0.013 0 40 DBAB CCn1c(C)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12 4386395 GHUPRZHKSSNKFP-UHFFFAOYSA-N 305.338 -0.140 0 40 DBAB COCCCNC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 5000064 NFBYYQVKHCYASJ-UHFFFAOYSA-N 305.334 -0.147 0 40 DBAB Cc1cc(CN2CCN(CC(=O)N3CCNC3=O)CC2)on1 22253363 QUVKOEOTYDTPEJ-UHFFFAOYSA-N 307.354 -0.348 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)N2CCOC[C@@H]2C)n(C)c1 47508828 LMNWMSKDSLSLLL-VIFPVBQESA-N 301.368 -0.206 0 40 DBAB O=C([C@H]1CCCO1)N1CCN(C[C@H](O)Cn2cccn2)CC1 48262223 ZXIZVVFITBDNGX-UONOGXRCSA-N 308.382 -0.433 0 40 DBAB COCCS(=O)(=O)N1CCC(NC(=O)[C@@H]2CCCO2)CC1 72265446 LTFYDBVLWMYKKY-LBPRGKRZSA-N 320.411 -0.278 0 40 DBAB CCc1n[nH]c([C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1 83830105 BPFWJFNAJOZIHG-RYUDHWBXSA-N 306.370 -0.002 0 40 DBAB CCn1nc(C)c2nnn(CC(=O)N3CCOCC3)c(=O)c21 96182363 CWIFZXCALQEWRV-UHFFFAOYSA-N 306.326 -0.825 0 40 DBAB CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)NC[C@H]3CCCO3)N2N1 101772199 MHVDOQULQOKCJM-ZJUUUORDSA-N 307.354 -0.402 0 40 DBAB Cn1nc2n(c(=O)c1=O)CC1(CCN(C(=O)C3CC3)CC1)C2 306142442 WZKXEJMYSNYWJR-UHFFFAOYSA-N 304.350 -0.483 0 40 DBAB O=S1(=O)C=C[C@H](NC(=S)Nc2ncnc3[nH]cnc23)C1 575424161 SWCKTZPWTMVNJM-LURJTMIESA-N 310.364 -0.050 0 40 DBAB CCOC(=O)C1=CN(CC(=O)NC(C)C)S(=O)(=O)N=C1C 1888897919 VAGSUTFUCZZKOC-UHFFFAOYSA-N 317.367 -0.021 0 40 DBAB CC(ON1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O 2188631 LOTLOGCQOPQNGA-UHFFFAOYSA-N 309.166 -0.174 0 40 DBAB CNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 22795897 FCKGADIHIFZGKT-CQSZACIVSA-N 322.384 -0.024 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@H](C)N1CCOCC1 29961192 OURMXZGXHLKONP-JTQLQIEISA-N 324.381 -0.859 0 40 DBAB CCOC(=O)[C@@]12OC(=O)C[C@@H](N[C@@H]1C(=O)OC(C)(C)C)[C@@H]2O 31961492 KNHQTCCSMGHUQX-QIPHIMSASA-N 315.322 -0.722 0 40 DBAB Cn1cc(/C=C/C(=O)NO[C@@H]2CCCCO2)c(=O)n(C)c1=O 58149509 WZCPYIUYDPQXCX-NNNHXZLVSA-N 309.322 -0.328 0 40 DBAB CN(C)CCCNc1c(NCCN2CCOCC2)c(=O)c1=O 101676177 YPCQFEMFGWWHSO-UHFFFAOYSA-N 310.398 -0.610 0 40 DBAB Nc1nccnc1[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CCO1 257253774 KAGCWMJXUNCILF-VIFPVBQESA-N 310.339 -0.456 0 40 DBAB O=C1N(Cc2cncs2)C[C@@]12CCCN(C[C@@H](O)CO)C2 585099641 UFWAFJMAJZRJTQ-RISCZKNCSA-N 311.407 -0.079 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@H]12)N1CCCC1 2055713524 ZZUOKWRZGKKRJO-GRYCIOLGSA-N 307.350 -0.142 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1cccc(C)c1 6234427 JFICXQDPVXZJIH-QRTUWBSPSA-N 311.334 -0.682 0 40 DBAB CC(=O)N[C@@H](C(=O)NC1CCN(S(C)(=O)=O)CC1)C(C)C 40497287 WRIVCHAKBZWYLR-GFCCVEGCSA-N 319.427 -0.313 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NCCc2cccnc2)CC1 45568912 CMIKNFFJCVWSHG-UHFFFAOYSA-N 312.395 -0.089 0 40 DBAB CCc1nc2n(n1)C[C@H](NCCC(=O)N1CCOCC1)CC2 71871775 DYSWEKKIYVCGJT-GFCCVEGCSA-N 307.398 -0.006 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](c3ccn[nH]3)C2)c1=O 72282779 LKHUWTJFPZCXQP-LLVKDONJSA-N 317.349 -0.324 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCCC2)nn1 75172615 FWQHEEYBLVIKMR-SNVBAGLBSA-N 310.379 -0.006 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)c2cc3n(n2)CCCO3)CC1 77865627 CJRNOVXNRZVVLO-UHFFFAOYSA-N 314.367 -0.617 0 40 DBAB CCC(=O)N1CCCC[C@@H]1C(=O)N1CCN(CC(N)=O)CC1 79065040 PGWIJZJTSCLNBG-GFCCVEGCSA-N 310.398 -0.593 0 40 DBAB COc1cn(CC(=O)NC2CC2)c(CN2CCOCC2)cc1=O 95478702 AWWMBWBLVMLFRD-UHFFFAOYSA-N 321.377 -0.032 0 40 DBAB CC(=O)N1CCN(C(=O)COc2ccccc2)[C@H](C(N)=O)C1 257229182 FWZZMDVKZBYWDB-ZDUSSCGKSA-N 305.334 -0.390 0 40 DBAB CCn1ncc(S(=O)(=O)N2CC[C@](O)(CN(C)C)C2)c1C 257270597 MUWKUTHTCNILIB-ZDUSSCGKSA-N 316.427 -0.101 0 40 DBAB CC(C)(C)CC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O 514289424 SXCWUTCRFYTTQY-SGMGOOAPSA-N 300.399 -0.001 0 40 DBAB biogenic,in-vitro CNC(=O)C[C@]1(COC)CCCN1C(=O)COc1ncccn1 585277550 MXGLRKDYVBDCRY-HNNXBMFYSA-N 322.365 -0.001 0 40 DBAB CNC(=O)C[C@@]1(COC)CN(C(=O)Cn2cc(C)cn2)CCO1 585277673 OICWHRBRPPETHW-HNNXBMFYSA-N 324.381 -0.428 0 40 DBAB CS(=O)(=O)N1CC[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]21 1565547366 QJEQPJNWKJQIKD-MNOVXSKESA-N 302.396 -0.216 0 40 DBAB COCCn1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O 4314485 QMTXHKQYALCTLC-UHFFFAOYSA-N 305.338 -0.050 0 40 DBAB COc1cccc2c1ccn2CC(=O)NCC(=O)NCC(=O)O 40309113 IKXDWJVXZYZJDL-UHFFFAOYSA-N 319.317 -0.033 0 40 DBAB biogenic O=C(Cn1nnc2ccccc2c1=O)N[C@@H]1CCCCNC1=O 40521740 DUJZXVXMIDRUGR-GFCCVEGCSA-N 315.333 -0.424 0 40 DBAB C[C@H]1CCCCN1C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 49890285 RPCZCMSBMWOTCN-JTQLQIEISA-N 319.365 -0.165 0 40 DBAB Cn1cc(/C=C/C(=O)NO[C@H]2CCCCO2)c(=O)n(C)c1=O 58149515 WZCPYIUYDPQXCX-SYTKJHMZSA-N 309.322 -0.328 0 40 DBAB O=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc12 63772485 WJFHBZYDHHWPRW-NJVJYBDUSA-N 307.302 -0.574 0 40 DBAB CCCc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1 76045777 BOHMZUDHSIMWRD-UWVGGRQHSA-N 307.354 -0.064 0 40 DBAB CS(=O)(=O)c1cnc(N2CCC(C(=O)O)CC2)nc1O 96516165 IIJGNLSQUCPZFG-UHFFFAOYSA-N 301.324 -0.113 0 40 DBAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](O)[C@@H](N(C)C)CC1 257225050 FEPAMLDXNBXDTK-RYUDHWBXSA-N 316.427 -0.196 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)Cn2cc(Cl)cn2)[C@@H]1O 585284482 JBKQCUHVYWSYJG-UISBYWKRSA-N 303.746 -0.325 0 40 DBAB CN1C(=O)[C@@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@H]2C1=O 1888843271 UISDCXYVTMGPAI-NXEZZACHSA-N 319.342 -0.318 0 40 DBAB CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3ncc(=S)[nH]c3=O)[C@@H]2O1 5385563 YIWSSGLRALYRLG-HKVUECMASA-N 301.324 -0.289 0 40 DBAB Cc1nc(CCNC(=O)Cn2ccc(=O)n(C)c2=O)cs1 30707267 YQTJCRIBYFNMEJ-UHFFFAOYSA-N 308.363 -0.329 0 40 DBAB COC(=O)c1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1 253473782 YKJIUSWTTJSMJM-UHFFFAOYSA-N 317.301 -0.151 0 40 DBAB Cc1cnc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)cn1 257322334 WFNMUSFSTUAMQW-CHWSQXEVSA-N 302.338 -0.517 0 40 DBAB Cn1cc(C(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)cn1 257324717 WPVISWBOXVGABX-MGPQQGTHSA-N 308.382 -0.236 0 40 DBAB Cn1c(CNC(=O)COc2ccccc2)cc(=O)n(C)c1=O 5489380 QIDXJOAVDWIXFS-UHFFFAOYSA-N 303.318 -0.221 0 40 DBAB CC(C)c1nc2n(n1)C[C@@H](NC[C@H](O)CN1CCOCC1)CC2 71876951 XWDFQCNKIXGPPK-KBPBESRZSA-N 323.441 -0.001 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1Cn1cccn1 72372059 DDCHNVUNQHEPBE-LBPRGKRZSA-N 300.384 -0.076 0 40 DBAB O=C(CN1CCOCC1)N1CCOC[C@@H](Cc2ccncn2)C1 72388332 KLYIWPQIYCNDTE-AWEZNQCLSA-N 320.393 -0.174 0 40 DBAB COC(=O)c1c(N2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cnn1C 102596000 TXBDLQIHDAPXIX-IMSYWVGJSA-N 305.290 -0.127 0 40 DBAB Cn1cc(CN2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)cn1 257296113 RBIAVCHENMPBFH-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB O=S1(=O)C[C@H]2NC(=S)N(c3ncnc4[nH]cnc34)[C@H]2C1 575424255 UJXFPIAJIBHTAT-RITPCOANSA-N 310.364 -0.787 0 40 DBAB CS(=O)(=O)NCc1cn2c(n1)CN(C(=O)C1(F)CC1)CC2 1565545235 BVVZIFSGAWIMQF-UHFFFAOYSA-N 316.358 -0.223 0 40 DBAB CC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(C)cc1 2589465 VIPWQPUHTZVKHK-UHFFFAOYSA-N 306.318 -0.027 0 40 DBAB O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1 9726338 ZEMAZBGILIXHCW-LLVKDONJSA-N 321.358 -0.300 0 40 DBAB COCC(=O)NCCNS(=O)(=O)c1cccc2nonc12 12321241 VFIVBTJZFLJGPC-UHFFFAOYSA-N 314.323 -0.736 0 40 DBAB CN(C)c1ccc(NC(=O)[C@H](N)CCS(C)(=O)=O)cn1 37020090 SIMCUTPKTRYYRU-SNVBAGLBSA-N 300.384 -0.152 0 40 DBAB CC1CCN(S(=O)(=O)NCC2(C(N)=O)CCOCC2)CC1 48009674 HCMKBSGPPACZEA-UHFFFAOYSA-N 319.427 -0.165 0 40 DBAB C[C@@H]1CN(C(=O)Cn2ncn3nccc3c2=O)C[C@@H]1N(C)C 78895534 MDWCYGWIOFVUBU-PWSUYJOCSA-N 304.354 -0.701 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)CCc2ccccc2)C[C@H]1O 257278427 OCFUNJKXNNDVBU-CHWSQXEVSA-N 312.391 -0.260 0 40 DBAB Cn1nc2n(c(=O)c1=O)C[C@]1(CCN(Cc3ccoc3)C1)OC2 306123075 ADYUOCQJBRWVSL-OAHLLOKOSA-N 318.333 -0.290 0 40 DBAB O=C(O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(CNC3)C2)c1 514290295 WLXYQMNRJOEITM-HUUCEWRRSA-N 317.389 -0.022 0 40 DBAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c1 575422170 MZNPCASGBCMVSZ-WDEREUQCSA-N 319.404 -0.260 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)c2cc(C)nc(N(C)C)n2)[C@@H]1O 585285453 DGLLCHCGDNVMMM-RTXFEEFZSA-N 324.381 -0.397 0 40 DBAB CCCC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO 4577 GWVBOBYCKWACFZ-VWYCJHECSA-N 312.322 -0.163 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 1579648 YDNYEJZZJXFADP-JTQLQIEISA-N 300.336 -0.008 0 40 DBAB C[n+]1cccc(C(=O)NCCNC(=O)c2ccc[n+](C)c2)c1 2429433 SQBKZOZYDOLSKB-UHFFFAOYSA-P 300.362 -0.505 0 40 DBAB CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(N)=O 3152613 FKAIUWYFGOBTMY-NXEZZACHSA-N 317.386 -0.112 0 40 DBAB O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@]1(O)Cc1c[nH]c2ccccc12 5669265 OMSJCIOTCFHSIT-NEBZKDRISA-N 305.286 -0.553 0 40 DBAB endogenous,in-man NC(=O)c1c(NC(=O)C(=O)NCCCO)sc2c1CCC2 6756229 YZDFWEKCWFUIGB-UHFFFAOYSA-N 311.363 -0.227 0 40 DBAB CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1ccco1 16381280 XGVMNNVELBVAOE-UHFFFAOYSA-N 315.395 -0.185 0 40 DBAB CCS(=O)(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 42809956 IWFSIVQSBOKHNB-UHFFFAOYSA-N 300.384 -0.036 0 40 DBAB C[C@H]1CCCCN1CC(=O)N1CCN(S(C)(=O)=O)CC1 44890580 NDHJMAIXIRKRNL-LBPRGKRZSA-N 303.428 -0.035 0 40 DBAB COC(=O)CNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 57355329 VAYZPLCGGJDIBU-UHFFFAOYSA-N 324.337 -0.676 0 40 DBAB C[C@@H](O)CN1CCN(C(=O)c2ccc(OCC(N)=O)cc2)CC1 71871079 VGPLUCKASLYOBB-GFCCVEGCSA-N 321.377 -0.311 0 40 DBAB CCCn1nnnc1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O 84759141 UWNFBGFAFSZHHH-CQSZACIVSA-N 321.385 -0.012 0 40 DBAB CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)N1CCCC1)C2 96108349 PKOUXZWFBHDHOU-YPMHNXCESA-N 317.411 -0.300 0 40 DBAB CCc1nnc2n1C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)CC2 97198418 BCNAMLRNPBJWLZ-VIFPVBQESA-N 304.354 -0.120 0 40 DBAB CC(C)N(C)CC(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 1565553363 VPNDLFCPZGZFSI-UHFFFAOYSA-N 303.428 -0.180 0 40 DBAB CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CC2)nn1 8299300 UIMPSGIJQNUZEP-DFBGVHRSSA-N 318.425 -0.014 0 40 DBAB biogenic,in-vitro Cn1cnnc1SCc1c(C(=O)O)nnn1-c1nonc1N 9130193 HRULNCRRUBFEHC-UHFFFAOYSA-N 323.298 -0.649 0 40 DBAB Cn1c(=O)ccn(CC(=O)NC[C@H]2Cc3ccccc3O2)c1=O 31117243 RBGTXRGMZHZGGV-GFCCVEGCSA-N 315.329 -0.333 0 40 DBAB COc1cc(NC(=O)CSc2nnnn2C)nc(OC)n1 40487552 DDPDCCLHHPEXMN-UHFFFAOYSA-N 311.327 -0.252 0 40 DBAB O[C@@H](CN1CCOCC1)CN1CCN(c2ncccn2)CC1 44870077 ZEPCVTDYQFPPJQ-CQSZACIVSA-N 307.398 -0.708 0 40 DBAB COc1n[nH]c2nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12 89223122 VLIBBJIJIZBZOO-UHFFFAOYSA-N 306.325 -0.832 0 40 DBAB in-vitro Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)CCC(=O)O)cn1 96246053 HCYFFZSNKCZPES-WDEREUQCSA-N 306.322 -0.009 0 40 DBAB Cc1c(CCC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cnn1C 257273869 NIOAZYLSEWKGQN-CYBMUJFWSA-N 307.398 -0.463 0 40 DBAB CN1CCN(Cc2ccnc(N3CCCC3)n2)C[C@@H](C(N)=O)C1 585178750 YPTYNEOTOMQWLX-ZDUSSCGKSA-N 318.425 -0.074 0 40 DBAB Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O 4338131 AVDBYILHJWJVHU-UHFFFAOYSA-N 321.318 -0.188 0 40 DBAB CO[C@H]1O[C@H](CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 34165657 OBVFJYUDIWPVKD-SJHCENCUSA-N 320.294 -0.855 0 40 DBAB CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)OC[C@H]1OC(C)=O 39336225 MJOQJPYNENPSSS-MROQNXINSA-N 318.278 -0.299 0 40 DBAB C[C@H]1CCCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1 40475772 VYCPUNJUTQPVIK-LBPRGKRZSA-N 303.428 -0.178 0 40 DBAB CC[C@@H]1CN(C(=O)CN2CCc3nn(C)c(=O)cc3C2)CCO1 72302312 DACOLLQBVDJZMP-CYBMUJFWSA-N 320.393 -0.224 0 40 DBAB CCCS(=O)(=O)N1CCC(O)(CN2CCOCC2)CC1 95459918 BGMOYODMROIFQV-UHFFFAOYSA-N 306.428 -0.115 0 40 DBAB Cn1ncc(N2CCC[C@H](NS(C)(=O)=O)C2)c(Cl)c1=O 95947692 CTLRLXYZKPRGMX-QMMMGPOBSA-N 320.802 -0.048 0 40 DBAB Nc1nccnc1[C@H]1CN(S(=O)(=O)c2cn[nH]c2)CCO1 257253773 KAGCWMJXUNCILF-SECBINFHSA-N 310.339 -0.456 0 40 DBAB CNC(=O)[C@]1(C)CN(C(=O)Cn2cc(Cl)cn2)CCO1 257311022 UHPPAHRAYCJOLH-LBPRGKRZSA-N 300.746 -0.100 0 40 DBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCC2)C1 585291445 PIKYJLRHGYEZIQ-KGLIPLIRSA-N 312.391 -0.511 0 40 DBAB CCCS(=O)(=O)N1CC2(CN(C)C[C@@H]3COCCN32)C1 604381870 SHPDDSCVLUYTHU-GFCCVEGCSA-N 303.428 -0.573 0 40 DBAB biogenic,in-vitro COCCNC(=O)Cn1cnc2oc(C)c(C(=O)O)c2c1=O 13056490 ANOFGDSFHXZWPI-UHFFFAOYSA-N 309.278 -0.241 0 40 DBAB O=C1N[C@@H]2[C@H]3N1CN(CCO)CN3C(=O)N2C1CCCCC1 15080720 ZGAQCFFLGNFHMQ-RYUDHWBXSA-N 309.370 -0.043 0 40 DBAB CCn1nnnc1S[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1 16245782 WWCVESQRBVPNMQ-HTQZYQBOSA-N 319.412 -0.523 0 40 DBAB O=C1CN(C(=O)CCCn2nnc3ccccc3c2=O)CCN1 32070275 IZTZTVZQDFXXCL-UHFFFAOYSA-N 315.333 -0.470 0 40 DBAB CN(C)S(=O)(=O)N1CCN(c2ncccc2C(=O)O)CC1 49928668 RZNOQPYQALREBC-UHFFFAOYSA-N 314.367 -0.292 0 40 DBAB Cc1nnnn1-c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 79491626 OIKYWNZXAGAPNY-NSHDSACASA-N 321.362 -0.112 0 40 DBAB COC[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](O)[C@@H]1O 225508513 IFVDGFINYFVOOG-STRQVWJDSA-N 319.354 -0.139 0 40 DBAB biogenic,in-vitro CN1CC2(CN(c3ncccn3)C2)OC[C@@H]1C(=O)N1CCCO1 248027581 NBUXWBKZLBARRP-GFCCVEGCSA-N 319.365 -0.470 0 40 DBAB COCC(=O)N1CCN(CCc2ccccc2)C[C@@H]1C(N)=O 257217234 CYDMFANFZHUNMU-CQSZACIVSA-N 305.378 -0.126 0 40 DBAB CC1CCN(CC(=O)N2CCOC[C@](O)(CC(N)=O)C2)CC1 585281514 YNLYFXSEWHAUMM-HNNXBMFYSA-N 313.398 -0.816 0 40 DBAB CC(=O)N1C(=O)/C(=c2\sc3n(c2=O)CCN=3)c2ccccc21 5553049 YNEDWPGPRBMPOY-QXMHVHEDSA-N 313.338 -0.365 0 40 DBAB NC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 6309616 WBKQEZAKVCZMKQ-UHFFFAOYSA-N 309.307 -0.225 0 40 DBAB O=S(=O)(c1ccc(NCCCO)nc1)N1CCOCC1 22087362 ZJHNPMHADUFHBD-UHFFFAOYSA-N 301.368 -0.103 0 40 DBAB CC(C)Oc1ncc(C(=O)NC(C(N)=O)C(N)=O)cc1Cl 54152466 URIQOWKNVVIFAL-UHFFFAOYSA-N 314.729 -0.409 0 40 DBAB O=C1CCC(C(=O)N2CCN(Cc3ccccn3)CC2)=NN1 69350108 CAKDIGWIMJNUFN-UHFFFAOYSA-N 301.350 -0.008 0 40 DBAB O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccncc1 96025175 HQPVEJVHGBNLCN-UHFFFAOYSA-N 311.305 -0.351 0 40 DBAB CN1CCN(Cc2cn3c(n2)CN(S(C)(=O)=O)CC3)CC1 96086869 BVZLFAHSNGTMAY-UHFFFAOYSA-N 313.427 -0.594 0 40 DBAB COC(=O)C1[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3F)C[C@H]12 238855066 QHMDDMYTFSEZRH-YUMQZZPRSA-N 317.342 -0.093 0 40 DBAB Cc1c(CCC(=O)N2CCN(C)C[C@H](C(N)=O)C2)cnn1C 257273870 NIOAZYLSEWKGQN-ZDUSSCGKSA-N 307.398 -0.463 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCO[C@@H](c2cnccn2)C1 257280244 OKBAYSHAWIXXHT-GFCCVEGCSA-N 314.367 -0.573 0 40 DBAB COc1nc(OC)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 2298200124 GELRUYBXTNGNEI-MRVPVSSYSA-N 317.371 -0.593 0 40 DBAB CCN1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 20026475 PNCIARVGOVJISS-UHFFFAOYSA-N 306.370 -0.971 0 40 DBAB biogenic O=C1COc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2N1 40468041 UHXLEDDBCNJCSM-VIFPVBQESA-N 310.331 -0.066 0 40 DBAB C[C@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)CCO1 40477872 UVOQAFDHUGRSII-ZDUSSCGKSA-N 305.382 -0.154 0 40 DBAB CNC(=O)NC(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1 44070696 GSXJFLFFBUGWQH-NSHDSACASA-N 312.370 -0.845 0 40 DBAB O=C(NC[C@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(C2CC2)C1 44724530 VISZSUMEPJVCBT-NXEZZACHSA-N 300.380 -0.452 0 40 DBAB O=S1(=O)CC[C@H](NCc2cnc(N3CCOCC3)nc2)C1 65459451 WJFXHUKYEICJNR-LBPRGKRZSA-N 312.395 -0.410 0 40 DBAB CS(=O)(=O)NCCNC(=O)C[C@@H]1C(=O)Nc2ccccc21 104112988 NSSZEDUFVHLQNI-JTQLQIEISA-N 311.363 -0.222 0 40 DBAB O=C(Nc1ccc2c(c1)OCCO2)N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 225505429 BUOQCWFMSUZKBN-NKBRHBOISA-N 324.333 -0.318 0 40 DBAB biogenic,in-vitro COC(=O)c1cn(CC(=O)NCC(=O)O)cc2c(O)nnc1-2 524735240 KLARTWJXZMAAPN-UHFFFAOYSA-N 308.250 -0.924 0 40 DBAB CN1C[C@]2(COCCN(C(=O)C3(F)CCC3)C2)OCC1=O 1565553822 KLARBMDPOZGXIH-ZDUSSCGKSA-N 300.330 -0.035 0 40 DBAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ccn(C)n2)C1 2055771528 FOIHSVJRDWMMQY-OAHLLOKOSA-N 316.365 -0.006 0 40 DBAB CC(=O)N1CCN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 65434057 JEERBBNIQOQJII-LLVKDONJSA-N 303.384 -0.705 0 40 DBAB COC(=O)C[C@H](C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 71853840 KLOIRNMINDIFEN-VIFPVBQESA-N 319.317 -0.242 0 40 DBAB COc1ccnc(N2CC(S(=O)(=O)N3CCOCC3)C2)n1 95999642 BRLQONIPMCGGGE-UHFFFAOYSA-N 314.367 -0.664 0 40 DBAB O=C(NCCn1cncn1)c1cc(N2CCOCC2)ncn1 244983809 IRXUNSNUHAGNHC-UHFFFAOYSA-N 303.326 -0.665 0 40 DBAB CN1CC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O 8068310 HKHMTCHTELILIA-UHFFFAOYSA-N 318.337 -0.981 0 40 DBAB O=C(CS(=O)(=O)C[C@@H]1CCCO1)N[C@@H]1CCCCNC1=O 65400978 RCSYYQLGFKFEHA-WDEREUQCSA-N 318.395 -0.635 0 40 DBAB Cc1cc2[nH]c(CN3CC[C@@](O)(CN(C)C)C3)cc(=O)n2n1 72162361 RSKGCGXTJLEUSL-OAHLLOKOSA-N 305.382 -0.171 0 40 DBAB Cc1cc([C@H]2CN(C(=O)CN3C(=O)CNC3=O)CCO2)ccn1 257281174 ONYRHTXHZJEKDQ-GFCCVEGCSA-N 318.333 -0.158 0 40 DBAB CN1CC[C@@H](N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O 632490515 KKXVZAPFGRMTNI-GFCCVEGCSA-N 301.412 -0.237 0 40 DBAB Cn1ncc2c(N3CCO[C@@H](C(=O)NC4CC4)C3)ncnc21 1889091487 XPJQHBJSOWNGDL-LLVKDONJSA-N 302.338 -0.153 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2CCC2)(n2cccn2)CC1 2055772442 JBUKECMYGSQEQV-UHFFFAOYSA-N 312.395 -0.134 0 40 DBAB COC(=O)[C@H](CO)NC(=O)CNC(=O)OCc1ccccc1 1728286 PPBRRMUWAUCUAY-NSHDSACASA-N 310.306 -0.437 0 40 DBAB O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)NCCc1ccccc1 2638138 QWGBWZDVTAFSPT-UHFFFAOYSA-N 317.301 -0.421 0 40 DBAB Cn1cc(NC(=O)Cn2nnn(-c3cccs3)c2=O)cn1 25308730 CFANPLAULFYPDY-UHFFFAOYSA-N 305.323 -0.137 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N[C@@H](C)c2nncn2C)CC1 65439672 LJWWFXPEHMSWFS-NSHDSACASA-N 323.401 -0.661 0 40 DBAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)C2)cc1 71173365 XXSKECJPSBEPGD-UHFFFAOYSA-N 319.360 -0.205 0 40 DBAB NS(=O)(=O)N1CCN(CCc2ccc3c(c2)CCO3)CC1 75720530 DSDJRFRHRZIHGG-UHFFFAOYSA-N 311.407 -0.015 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)Cc3cccs3)C2)CN1C 248083503 RAMXFDCCKKTGFI-GFCCVEGCSA-N 323.418 -0.052 0 40 DBAB CO[C@H]1O[C@@H](COC(C)=O)[C@@H](N(C)C(C)=O)[C@H]1OC(C)=O 4995342 NHRBYEWBUCWIOW-LOWDOPEQSA-N 303.311 -0.301 0 40 DBAB O=C([C@H]1CCCN1c1ccc2nnnn2n1)N1CCOCC1 40511170 RNDLECZZBGKPDU-SNVBAGLBSA-N 303.326 -0.653 0 40 DBAB CCN(C(=O)CN1CCC[C@@H]1CO)[C@H]1CCS(=O)(=O)C1 50115933 QMYVCVNRZZTODI-NEPJUHHUSA-N 304.412 -0.521 0 40 DBAB COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1 57449313 MFNQYBWXOOUJCK-UHFFFAOYSA-N 307.394 -0.079 0 40 DBAB O=C(NCCCN1CCCC1=O)NC[C@@H]1CCS(=O)(=O)C1 89598002 OFVJIZJZTCOVKY-NSHDSACASA-N 317.411 -0.267 0 40 DBAB C[C@H]1CN(C)CCN1CCn1cnc2c1c(=O)n(C)c(=O)n2C 89939258 VAVNINLXOAQTIA-NSHDSACASA-N 320.397 -0.930 0 40 DBAB O=C(CCc1n[nH]c(=O)[nH]c1=O)Nc1n[nH]c2ccccc12 95477586 LRURSBPAKIBDPC-UHFFFAOYSA-N 300.278 -0.094 0 40 DBAB CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccnnc3)C[C@H]21 96054310 MLXOCKKMWMEHBK-KGLIPLIRSA-N 305.382 -0.437 0 40 DBAB OC[C@@H]1O[C@@H](SCCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 106384992 ZNAMMSOYKPMPGC-HPCHECBXSA-N 300.376 -0.238 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)NC[C@@]2(O)CCOC2)cc1 229634523 PKMMCXCTBJTBLY-ZDUSSCGKSA-N 315.347 -0.097 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3cncc(C)c3)C2)CN1C 247722814 CDSYBQMTTYGQOB-CYBMUJFWSA-N 318.377 -0.339 0 40 DBAB O=C1CN([C@@H]2CC[C@@H](NC(=O)Cc3cccs3)[C@H]2O)CCN1 257333042 XZVMEFKIIYHWIG-LALPHHSUSA-N 323.418 -0.270 0 40 DBAB O[C@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1 1534640209 TWIPCDRSVMMVQD-XGFWRYKXSA-N 303.322 -0.511 0 40 DBAB COc1ccc(C(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)nn1 1549676472 ZZYPBRGHWIPQMY-NEPJUHHUSA-N 317.353 -0.296 0 40 DBAB O=C(C1CC(O)C1)N1Cc2nccn2C[C@@H](Cn2cncn2)C1 1614947760 MGPBZOAFRNWPCK-PNESKVBLSA-N 316.365 -0.096 0 40 DBAB OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@H]1O 2524731 HJXWZGVMHDPCRS-GIMIYPNGSA-N 321.120 -0.255 0 40 DBAB NC(=O)[C@@H](CO)NC(=O)c1ccc[n+](Cc2ccccc2)c1 6575276 LZBBAFHYZRRJSH-CQSZACIVSA-O 300.338 -0.402 0 40 DBAB NC(=O)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 23249068 LZKYYAAISPYFJE-UHFFFAOYSA-N 320.349 -0.272 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(N)=O)o1 35597115 UUGSZEBSSMGIJI-UHFFFAOYSA-N 311.323 -0.883 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc2oc(=O)[nH]c2c1 40497209 XPTOXZSEPGZYJM-UHFFFAOYSA-N 302.246 -0.390 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)NC[C@H]2CCOC2)CC1 45406802 SCXQGWWNGRNGRH-SNVBAGLBSA-N 305.400 -0.254 0 40 DBAB CCc1cn(C[C@H](NC(=O)C(C)(C)C)C(=O)O)c(=O)[nH]c1=O 67896114 VUENIEOTWLLBBP-VIFPVBQESA-N 311.338 -0.286 0 40 DBAB biogenic,in-vitro NC(=O)C(NC(=O)N[C@@H]1CCC[C@H]1Oc1ccccc1)C(N)=O 72281535 YCLMJVMRUICVPJ-GHMZBOCLSA-N 320.349 -0.375 0 40 DBAB CC(C)CN1CC2(C1)CN(C(=O)CCO)C[C@H]1C[C@@H](O)CN12 514289937 QKOWHMDGHRDYPE-ZIAGYGMSSA-N 311.426 -0.643 0 40 DBAB biogenic,in-vitro Cn1cc(N2C[C@]3(CCCN(C[C@H](O)CO)C3)C2=O)ccc1=O 585099679 WUBURASJTIKINM-XJKSGUPXSA-N 321.377 -0.833 0 40 DBAB CS(=O)(=O)NCc1noc2c1C[C@@H](NS(C)(=O)=O)CC2 2055731737 QLGMYQMOJZRJGF-ZETCQYMHSA-N 323.396 -0.870 0 40 DBAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCCN1CCOCC1 40267427 GFDOPCNRMROHHP-UHFFFAOYSA-N 309.370 -0.576 0 40 DBAB CS(=O)(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 57042686 VCRMRAXDLRIWMY-UHFFFAOYSA-N 311.407 -0.120 0 40 DBAB O=C(CN1CCCS1(=O)=O)N1CCC[C@@H]1Cn1cccn1 71866572 CXFFFBBSBIAZKW-GFCCVEGCSA-N 312.395 -0.090 0 40 DBAB CNC(=O)CNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O 75121448 ZNBLYEWQNZXFGR-UHFFFAOYSA-N 315.333 -0.455 0 40 DBAB CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)Cn1ccnn1 92098860 HXNGQECZPUBLNT-QWRGUYRKSA-N 315.399 -0.546 0 40 DBAB CN(C)S(=O)(=O)N1CCC(N2C(=O)CSC2=O)CC1 206984744 AFVBIAVQLAUEAD-UHFFFAOYSA-N 307.397 -0.047 0 40 DBAB CCc1nccn1CCC(=O)N1CCN(C)C[C@@H](C(=O)NC)C1 257279765 OICCSUQXUNTLFM-CYBMUJFWSA-N 321.425 -0.028 0 40 DBAB Cc1nc(N)nc(C)c1CCC(=O)N1CCN(C)[C@@H](C(N)=O)C1 257320360 VWLQNKATSVNAFR-GFCCVEGCSA-N 320.397 -0.764 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CCC[C@H](Oc2ncccn2)C1 575604645 BQLAXOILJMGPAB-NSHDSACASA-N 318.333 -0.005 0 40 DBAB CCCNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585291109 KPBJIOALHWHGCM-KGLIPLIRSA-N 314.407 -0.218 0 40 DBAB CN1N=C(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)CCC1=O 29195092 WLTLOTYCFRRMFD-VIFPVBQESA-N 316.383 -0.865 0 40 DBAB CC(C)(C)NC(=O)CN1CCN(C(=O)N2CCOCC2)CC1 36404290 WCWYRCOROODBON-UHFFFAOYSA-N 312.414 -0.029 0 40 DBAB C1CCNCCNCCNCCCCNCCNCCNC1 39372210 ZKPLZVRLEMPGOX-UHFFFAOYSA-N 314.522 -0.902 0 40 DBAB COCCOC1CN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)C1 75093725 GTNYUBKCMBTUQQ-GHMZBOCLSA-N 308.400 -0.312 0 40 DBAB Cc1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCN(C)C(=O)C3)CCO2)n1 78888588 OQZHASXCYGISPV-GHMZBOCLSA-N 307.354 -0.119 0 40 DBAB CCO[C@@H]1O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 3999369 GSAINKDJWMWPIU-OEOSOJDUSA-N 323.309 -0.598 0 40 DBAB biogenic Cc1cc(N2CCOCC2)nc(SC(C(N)=O)C(N)=O)n1 5744100 HPHYSXGSUMYQQX-UHFFFAOYSA-N 311.367 -0.947 0 40 DBAB CCN(CC)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 20769051 VMYAVQSILASCDJ-UHFFFAOYSA-N 313.379 -0.181 0 40 DBAB CCN1CC[C@@H](CNC(=O)N2CCN(S(C)(=O)=O)CC2)C1 65575205 MMJJLBVWKKWSNF-LBPRGKRZSA-N 318.443 -0.385 0 40 DBAB CSCC[C@@](C)(O)CNC(=O)C(=O)NC[C@H]1CCCO1 75157655 RUQAHQSMFXJZNH-ZWNOBZJWSA-N 304.412 -0.098 0 40 DBAB Cn1nnnc1-c1cccc(NS(=O)(=O)N2CCOCC2)c1 84307149 MNCGRAMAWZOBAP-UHFFFAOYSA-N 324.366 -0.134 0 40 DBAB CNC(=O)c1cnn2c([C@@H]3CCN(S(C)(=O)=O)C3)ccnc12 257291216 QGDPCHYLKOYZRZ-SECBINFHSA-N 323.378 -0.162 0 40 DBAB O=C([C@@H]1CN(C(=O)C2CC(O)C2)[C@@H]2CCO[C@@H]12)N1CCCC1 1565554513 TWWDZIQBFGVRPV-YAWVXEGQSA-N 308.378 -0.004 0 40 DBAB Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c(=O)[nH]1 65517618 NQRQUMOLWGQIGF-UHFFFAOYSA-N 313.379 -0.163 0 40 DBAB Cc1noc(CCCC(=O)N2CCCN(CC(N)=O)CC2)n1 71829309 ASCPTAKTGCKLJX-UHFFFAOYSA-N 309.370 -0.280 0 40 DBAB O=C(Nc1ccn([C@@H]2OC[C@H](O)[C@H]2O)c(=O)n1)c1ccccc1 95949872 JXSBGCBKKIAHLA-ZKYQVNSYSA-N 317.301 -0.254 0 40 DBAB CS(=O)(=O)NCc1nnc2n1CCN(Cc1cccnc1)C2 96058920 OEILKESRLZYKQH-UHFFFAOYSA-N 322.394 -0.262 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(Cc3ccco3)C[C@H]21 96246328 DIQGXMVQSYPHHC-CHWSQXEVSA-N 307.350 -0.221 0 40 DBAB CC(=O)N1CCO[C@@](C)(C(=O)NCCn2nc(C)nc2C)C1 257202321 ALGOLFPCUQDVKB-CQSZACIVSA-N 309.370 -0.351 0 40 DBAB CNC(=O)/C=C/CNC(=O)CN1C(=O)COc2ccccc21 575617949 ZHVGABGYFOSWIK-QPJJXVBHSA-N 303.318 -0.170 0 40 DBAB O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@H]12 2056214971 BABHUQHEINNLHR-WDEREUQCSA-N 307.350 -0.217 0 40 DBAB C[C@@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 263582 DWQZZDAEJZZNSV-SNVBAGLBSA-N 319.365 -0.308 0 40 DBAB COC(=O)C(Cc1cc(=O)c(O)co1)(NC(C)=O)C(=O)OC 480898 FSMNEVCYXHTIAW-UHFFFAOYSA-N 313.262 -0.891 0 40 DBAB Cc1cn([C@@H]2C[C@H](OC(=O)C(C)C)[C@H](CO)O2)c(=O)[nH]c1=O 4142476 SSHSLSTUIDHENC-DCAQKATOSA-N 312.322 -0.307 0 40 DBAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCNC1=O 8156737 FSBWBWVQFKGNNZ-QMMMGPOBSA-N 312.355 -0.504 0 40 DBAB CCCn1c(N)c(C(=O)CN2CCC[C@H](CO)C2)c(=O)[nH]c1=O 14095804 AFDNBHBOGXNXFT-JTQLQIEISA-N 324.381 -0.584 0 40 DBAB Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CNCC(=O)O)cc1 16839684 DBUDRTLGWDAOGX-LLVKDONJSA-N 316.379 -0.349 0 40 DBAB CCNC(=O)NC(=O)[C@H](C)OC(=O)Cn1c(C)csc1=O 22381389 UKSLZQUDYOGNJC-QMMMGPOBSA-N 315.351 -0.004 0 40 DBAB C[C@@H]1CN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CCO1 40494067 QHLWPOOFZGXTKN-LLVKDONJSA-N 321.381 -0.456 0 40 DBAB CC(=O)N1CCN(C(=O)[C@@H](C)N[C@@H](C)Cn2cccn2)CC1 69437137 PHJOVDNCWVMAIN-QWHCGFSZSA-N 307.398 -0.060 0 40 DBAB CCc1cc(=O)[nH]c(CN2CCc3nn(C)c(=O)cc3C2)n1 89282876 JRJIWYRHYPXCMT-UHFFFAOYSA-N 301.350 -0.016 0 40 DBAB CS(=O)(=O)CCN1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 95402733 RFKCGGDLIGSGBI-VIFPVBQESA-N 300.384 -0.267 0 40 DBAB CN(C)CCNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1 95999809 DTSMHOUDJRFTFP-UHFFFAOYSA-N 311.407 -0.008 0 40 DBAB NC(=O)[C@@H]1CN(Cc2c[nH]cn2)CCN(C2CCOCC2)C1 257302391 SCTGCUKOSUBERJ-GFCCVEGCSA-N 307.398 -0.192 0 40 DBAB COc1ccccc1CNC(=O)C(=O)NC[C@@]1(O)CCOC1 575415608 GKILDSPOABTXTF-HNNXBMFYSA-N 308.334 -0.421 0 40 DBAB CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 3860534 LCCLUOXEZAHUNS-LQTJEWOUSA-N 307.310 -0.182 0 40 DBAB COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 4371000 JDCGUSOOVSQKBX-UHFFFAOYSA-N 321.337 -0.793 0 40 DBAB O=C1CS(=O)(=O)[C@@]2(CCS(=O)(=O)C2)N1c1ccccc1 5183779 RUWFRPATCCHKNR-GFCCVEGCSA-N 315.372 -0.037 0 40 DBAB Nn1cnnc1SCC(=O)N1CCN(c2ccccn2)CC1 7468610 FAUANZYTEVPWKU-UHFFFAOYSA-N 319.394 -0.172 0 40 DBAB Cn1c(Cn2cnc3ccsc3c2=O)cc(=O)n(C)c1=O 12860693 QJNZMEQJQCCJOJ-UHFFFAOYSA-N 304.331 -0.096 0 40 DBAB Cc1n[nH]c(C)c1CC(=O)N1CCN(C)[C@@H](C(=O)N(C)C)C1 257280968 ONDBKZVUICKBMH-CYBMUJFWSA-N 307.398 -0.200 0 40 DBAB CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)Cn1ccnc1 257318214 VMZXAQZOMCKUNR-HNNXBMFYSA-N 316.365 -0.227 0 40 DBAB O=c1nc(NCc2ccco2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5496482 OWGQEHVCSIBEEF-ZBAXXZLZSA-N 323.305 -0.940 0 40 DBAB NS(=O)(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 7717138 XTMUOMGRWSNGMB-UHFFFAOYSA-N 319.389 -0.055 0 40 DBAB COC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)cnn1C 20617035 VZDUPMBMHYLGSF-UHFFFAOYSA-N 307.266 -0.109 0 40 DBAB C[C@@H](CNC(=O)CCNS(C)(=O)=O)N1C[C@@H](C)O[C@H](C)C1 44916372 RANJPBIMAGYSRZ-QJPTWQEYSA-N 321.443 -0.460 0 40 DBAB COCCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1 44921331 PLJHBGVKRJEQQR-UHFFFAOYSA-N 312.326 -0.763 0 40 DBAB Cc1nc(C)n(C[C@H]2CCCN2CC(=O)N2CCNC2=O)n1 69624962 IQXIPBRJUUZMMV-GFCCVEGCSA-N 306.370 -0.089 0 40 DBAB C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2cnn(C)c2)CC1 69840921 QTRGVQPSAJPHSH-CYBMUJFWSA-N 309.414 -0.623 0 40 DBAB CS(=O)(=O)NC[C@@H]1CN(C2CCOCC2)Cc2ccnn21 585111412 AEVWQKBPRPGUBP-CYBMUJFWSA-N 314.411 -0.032 0 40 DBAB CN(C)C(=O)CN1CCC[C@@]2(C1)CN(c1ncccn1)C2=O 1615102007 KDQMBSVJJPIRTP-OAHLLOKOSA-N 303.366 -0.006 0 40 DBAB O=S(=O)(c1ccccc1F)N1CCN(C[C@H](O)CO)CC1 14242872 SREUIOKNVHAGSP-NSHDSACASA-N 318.370 -0.515 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1 41127807 CUOBJMIHMJSESF-NSHDSACASA-N 316.317 -0.163 0 40 DBAB C[C@H]1CN(C(=O)CNS(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1 47047525 WHVAGXCDQHOQBB-AOOOYVTPSA-N 316.383 -0.666 0 40 DBAB O=C(Cn1cnnn1)N1CCCN(C(=O)c2ccoc2)CC1 56986938 BYCQBWCRVVOKFJ-UHFFFAOYSA-N 304.310 -0.359 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)[C@H](C)n2cccn2)CC1 70040951 BFGMMHSVQYHIMF-UONOGXRCSA-N 310.398 -0.014 0 40 DBAB C[C@H]1CN(C[C@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)C[C@@H](C)O1 71825040 ZIOFQWYCSOJMTI-RNJOBUHISA-N 311.382 -0.117 0 40 DBAB Cn1c(=O)c2c(ncn2[C@H]2CCN(C3CC3)C2=O)n(C)c1=O 89745329 BZGADGBQYSYJSH-VIFPVBQESA-N 303.322 -0.631 0 40 DBAB CCS(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1 96081108 JGUHABOCIOKPSG-PHIMTYICSA-N 310.379 -0.170 0 40 DBAB CCN(CC)C[C@@H]1OC[C@H](NC(=O)N2CCOCC2)[C@H]1O 514289017 MBTCNSZTWYDRKT-RWMBFGLXSA-N 301.387 -0.502 0 40 DBAB biogenic,in-vitro CN(C)CC(=O)N1Cc2ccnn2CC[C@@H]1CN1CCOCC1 585097336 KGDOXFFXMNKKES-CQSZACIVSA-N 321.425 -0.122 0 40 DBAB CC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]1O2 1565549907 IWMPGBZJFJPTHX-HBNTYKKESA-N 307.354 -0.431 0 40 DBAB CC1(C)O[C@@H]2[C@@H](O)[C@](O)(C[C@@H](O)C(C)(C)O)C[C@H](O)[C@@]23C[C@H]13 1772592028 WWTRFJPQNKMVAV-KECFQGMESA-N 316.394 -0.451 0 40 DBAB C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)O 1576090 VWPKWOHWTBYMEQ-MWLCHTKSSA-N 310.306 -0.137 0 40 DBAB CNC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1 16731857 DLWRICFPAYKJDC-UHFFFAOYSA-N 313.379 -0.245 0 40 DBAB CN1CCN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1=O 20774479 FKVQTCORMRJFAS-UHFFFAOYSA-N 300.318 -0.152 0 40 DBAB CS(=O)(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 23135007 SPHVMKHILZIDFQ-UHFFFAOYSA-N 322.394 -0.261 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)n(C)c1 27396914 YYLLFQDNIAPMCI-VIFPVBQESA-N 301.368 -0.158 0 40 DBAB CN(CCC(=O)NC(N)=O)Cc1nc2ccccc2c(=O)[nH]1 28927183 WAJCYSIKIPOXRH-UHFFFAOYSA-N 303.322 -0.060 0 40 DBAB CC(C)N1C(=O)C(=O)N(CCn2nc3ccccn3c2=O)C1=O 40505604 AUWDLCULVYIDCJ-UHFFFAOYSA-N 317.305 -0.305 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCN(c2nccs2)CC1 48412104 XWEGQLATWQOPTQ-UHFFFAOYSA-N 318.424 -0.158 0 40 DBAB Cc1cnc(N)c(S(=O)(=O)N[C@]2(C)CCS(=O)(=O)C2)c1 89580167 OFEQIBDOVXVGBM-LLVKDONJSA-N 319.408 -0.172 0 40 DBAB CS(=O)(=O)N1CC[C@H]2OCC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 96043397 DHJTVJGYUQRBOW-GRYCIOLGSA-N 318.395 -0.163 0 40 DBAB Cn1cc([C@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)cn1 97012813 OYJNXZCMANOMST-GFCCVEGCSA-N 316.383 -0.630 0 40 DBAB CC(C)C1=C[C@@H]2[C@@H]3[C@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21 104264962 LNOGRLZXKIGLHH-KTWCNNAVSA-N 314.341 -0.148 0 40 DBAB Cc1ccnn1CCC(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1 257251231 JPYZIPZAKVFEST-ZDUSSCGKSA-N 307.398 -0.012 0 40 DBAB CC(C)Cn1c(N)c(C(=O)CN2CCC(O)CC2)c(=O)[nH]c1=O 28968134 ZLPXEBDLFDNUOM-UHFFFAOYSA-N 324.381 -0.586 0 40 DBAB NC(=O)[C@H]1c2ccccc2CCN1CC(=O)N1CCOCC1 69563493 KPPFVKCUUKAVND-OAHLLOKOSA-N 303.362 -0.070 0 40 DBAB C[C@H]1CN(S(=O)(=O)N2C[C@H](C(N)=O)CC[C@@H]2C)C[C@@H](C)O1 71818551 RFTHEZPDTVESIR-NNYUYHANSA-N 319.427 -0.074 0 40 DBAB CN[C@@H]1CCC[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)[C@@H]1O 257301013 RWNPJCVKSFYNOO-FXPVBKGRSA-N 307.354 -0.892 0 40 DBAB O=C(NCCOCCN1C(=O)CCC1=O)NC1CCOCC1 575606957 WOLXCLWIUWWBRC-UHFFFAOYSA-N 313.354 -0.370 0 40 DBAB Cc1cc(N(C)C)nc(N2CCN([C@H]3COC[C@H]3O)CC2)n1 2087122223 LQDIUFWSTNDINN-QWHCGFSZSA-N 307.398 -0.267 0 40 DBAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(N)=O 2568020 HQRBWYFVNGVLSK-JGVFFNPUSA-N 317.342 -0.266 0 40 DBAB CCCn1nc(C(=O)NCCN2CCN(C)CC2)ccc1=O 42003033 YIPZJZQZGCIQDD-UHFFFAOYSA-N 307.398 -0.370 0 40 DBAB COCCCNC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 57426455 XBVGWJZJEMCOBF-UHFFFAOYSA-N 311.363 -0.086 0 40 DBAB O=C(NC[C@@H](O)CN1CCCCC1)N[C@H]1CCS(=O)(=O)C1 65564676 PQVNYNBRMKRIGK-NWDGAFQWSA-N 319.427 -0.681 0 40 DBAB COC[C@](C)(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2 70655703 CGTSJBVAUFNQJL-OAHLLOKOSA-N 324.333 -0.455 0 40 DBAB Cn1cnnc1SCCNC(=O)[C@H]1CSCCC(=O)N1 75171039 DCFUBKNHQSIOTM-MRVPVSSYSA-N 315.424 -0.355 0 40 DBAB C[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@@H]1N1CCOCC1 76053062 VGYYUPZNDDKGRC-YPMHNXCESA-N 306.366 -0.427 0 40 DBAB Cn1cc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)ccc1=O 257231415 GGPANBPLTTXDFD-INIZCTEOSA-N 321.377 -0.706 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cncs2)C1 257267236 MGMZHUWMHRUISR-JTQLQIEISA-N 310.379 -0.190 0 40 DBAB Cc1nn(C)cc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1 257270745 MVMXLIKIPDOCTE-HNNXBMFYSA-N 308.382 -0.362 0 40 DBAB O=C(NC[C@]1(O)CCN(CC2CCC2)C[C@H]1O)c1cnccn1 257308863 TYMYPKBULBSGDF-GDBMZVCRSA-N 320.393 -0.196 0 40 DBAB CN(C)C(=O)NC[C@H]1CN(S(C)(=O)=O)Cc2ccnn21 306136453 PUBCBRJSEQRXOS-JTQLQIEISA-N 301.372 -0.529 0 40 DBAB COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575425754 IKARSVDKTQHMGQ-QWRGUYRKSA-N 321.376 -0.869 0 40 DBAB CN(CC(=O)NCCc1ccccc1)C[C@@H]1COC[C@@H](O)[C@H]1O 585291728 SKFSSWLHNVZMDG-INMHGKMJSA-N 322.405 -0.355 0 40 DBAB O=CN(CCS(=O)(=O)N1CCOCC1)Cc1ccncc1 9423456 XKQWZFHXJNYFIB-UHFFFAOYSA-N 313.379 -0.298 0 40 DBAB Cn1c(=O)c2cc(C(=O)NC[C@@H]3CCOC3)cnc2n(C)c1=O 41368742 CWSTZMRNMITFDY-VIFPVBQESA-N 318.333 -0.602 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCCN1C[C@H](O)Cn1cccn1 51734977 DSKMVBAQLNDVJO-STQMWFEESA-N 316.427 -0.352 0 40 DBAB O=C(CNC(=O)NCC1CCCC1)N[C@@H]1CCS(=O)(=O)C1 58278927 ZACOCABSOZSOOS-LLVKDONJSA-N 317.411 -0.221 0 40 DBAB CCCn1nc(C(=O)NCCCN2C(=O)CCC2=O)ccc1=O 65564295 RRCKLLRHIXZEFZ-UHFFFAOYSA-N 320.349 -0.078 0 40 DBAB C[C@@H]1CN(CC(=O)N2CCOCC2)CCN1Cc1nccn1C 69489336 FZVGNWURZCURSC-CQSZACIVSA-N 321.425 -0.215 0 40 DBAB C[C@H]1CN(CCCS(N)(=O)=O)CCN1Cc1nccn1C 69599748 MWQVOPFXDBDHCX-LBPRGKRZSA-N 315.443 -0.395 0 40 DBAB Cc1nnc(O)c(C(=O)NC2CCN(CC(N)=O)CC2)c1C 71810499 NNZSKTJUVHWIAC-UHFFFAOYSA-N 307.354 -0.521 0 40 DBAB CS(=O)(=O)NCc1nnc2n1CCN(Cc1ccncc1)C2 96058921 FGKODVAVDBROHJ-UHFFFAOYSA-N 322.394 -0.262 0 40 DBAB Nn1c(-n2cccn2)nn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 105819867 XTZXLEXHASYPSN-VDAHYXPESA-N 308.323 -0.431 0 40 DBAB CNC(=O)C[C@]1(OC)COCCN(C(=O)CCn2ccnc2)C1 585280035 WQMDTLJHFLTXEC-OAHLLOKOSA-N 324.381 -0.347 0 40 DBAB COc1ccnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1 1888853942 CYZDEKKOKXMDME-NSHDSACASA-N 308.338 -0.451 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCOc1ccccc1 18030675 PQLDUOOYEJGGDC-UHFFFAOYSA-N 316.321 -0.212 0 40 DBAB NC(=O)COc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1 40473966 NUNXRLQQXMTFSO-VIFPVBQESA-N 312.347 -0.532 0 40 DBAB NC(=O)C(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(N)=O 48411649 DVCAXICKRWHXJY-UHFFFAOYSA-N 304.133 -0.009 0 40 DBAB Cc1n[nH]c([C@H]2CN(C(=O)[C@H]3CCN(C)C(=O)C3)CCO2)n1 78888600 OQZHASXCYGISPV-WDEREUQCSA-N 307.354 -0.119 0 40 DBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CC[C@](O)(CN2CCCC2)C1 257323564 WKXIYEDWYBNQLU-OCCSQVGLSA-N 316.423 -0.520 0 40 DBAB COc1cc(CCC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)on1 257336944 YQRVDXMXSUTSSY-SNVBAGLBSA-N 310.354 -0.509 0 40 DBAB COc1ccc(CC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 5489367 MYSKKGZQMLGSHF-UHFFFAOYSA-N 317.345 -0.049 0 40 DBAB COC(=O)CNC(=O)COC(=O)c1ccc2c(c1)OCCO2 6637522 PYIMPSNWRTZXIT-UHFFFAOYSA-N 309.274 -0.096 0 40 DBAB CCOC(=O)Cn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 8706258 YEGWHNNMVFNMCD-UHFFFAOYSA-N 319.321 -0.144 0 40 DBAB CC(=O)N[C@H](C(=O)NC1CCN(S(C)(=O)=O)CC1)C(C)C 40497286 WRIVCHAKBZWYLR-LBPRGKRZSA-N 319.427 -0.313 0 40 DBAB COc1cccc(NC(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1 79046168 SPRXHWYXRVOTQC-LLVKDONJSA-N 318.333 -0.130 0 40 DBAB O=C(Cn1cccn1)NC[C@]1(O)CCN(c2ncccn2)C1 257258096 KSJWHDRUOQYTOW-CQSZACIVSA-N 302.338 -0.569 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cncs2)C1 257267237 MGMZHUWMHRUISR-SNVBAGLBSA-N 310.379 -0.190 0 40 DBAB CN(CC(=O)N1CCC[C@H](CCC(=O)O)C1)S(C)(=O)=O 262152271 BSIUVZYYRBRWQI-SNVBAGLBSA-N 306.384 -0.019 0 40 DBAB CC(C)n1cc(S(=O)(=O)NCC(=O)N2CCOCC2)cn1 72239194 UVKIQCBSBCXGDM-UHFFFAOYSA-N 316.383 -0.399 0 40 DBAB COCC(=O)N1CCNC[C@@H](Cc2cc(N(C)C)ncn2)C1 72355054 WCEJYYHJEOILFP-GFCCVEGCSA-N 307.398 -0.221 0 40 DBAB Cc1noc(C)c1CNC(=O)C1CCN(S(N)(=O)=O)CC1 95955341 HSTGTMZTNUZDNI-UHFFFAOYSA-N 316.383 -0.177 0 40 DBAB CN(C)S(=O)(=O)N1CCOC[C@@H]1CCc1cnccn1 257317029 VIBNTDFIILZDEZ-LBPRGKRZSA-N 300.384 -0.084 0 40 DBAB Cn1cc(N2CC[C@@H](N3C(=O)[C@@H]4CCCN4C3=O)C2=O)cn1 272068329 DBWTUWJGURCDRK-WDEREUQCSA-N 303.322 -0.048 0 40 DBAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CO)CC2)cc1 12997718 JTVVZRDJDQTMGK-ZDUSSCGKSA-N 314.407 -0.345 0 40 DBAB O=C(CCNC(=O)Cc1n[nH]c(=O)c2ccccc12)NCCO 13733612 LGARXIRDYGFYFS-UHFFFAOYSA-N 318.333 -0.920 0 40 DBAB CNS(=O)(=O)c1ccc(CNC(=O)c2nccnc2N)cc1 40498986 FNQDZOFBFVZTCV-UHFFFAOYSA-N 321.362 -0.103 0 40 DBAB CN(C)C(=O)CN1Cc2ccnn2CC[C@@H]1CN1CCOCC1 585098377 XHPXPMZLYXXQDS-CQSZACIVSA-N 321.425 -0.122 0 40 DBAB COC(=O)c1cc(C)c(C)cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4824055 AJUFVHRHPKTUCB-DGAVXFQQSA-N 311.334 -0.059 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2Cc1ccccc1 13494767 VUZYACWOHGLAPE-UHFFFAOYSA-N 314.349 -0.158 0 40 DBAB COCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1 37828014 BVVGXHISTAULTJ-BBBLOLIVSA-N 305.352 -0.631 0 40 DBAB NC(=O)C1(CNS(=O)(=O)N2CCCCCC2)CCOCC1 48009670 WBACYUOEAIOFFZ-UHFFFAOYSA-N 319.427 -0.021 0 40 DBAB CNC(=O)[C@H](NC(=O)CN(CC(N)=O)C(C)C)c1ccccc1 51967010 OAZROKGEUJFTTJ-OAHLLOKOSA-N 320.393 -0.214 0 40 DBAB CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 69326617 ALPLOVGPXNGVJD-GHMZBOCLSA-N 303.384 -0.516 0 40 DBAB CN(C)S(=O)(=O)CCCN1CCO[C@H](Cn2cccn2)C1 69534276 WEFUTDYSDGEQRO-ZDUSSCGKSA-N 316.427 -0.135 0 40 DBAB O=C(c1ccccc1)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1 217343615 DRVYITMTGBQPDT-CHWSQXEVSA-N 313.375 -0.331 0 40 DBAB CN(C)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 226859693 VTNLSJTXXICKHB-UHFFFAOYSA-N 311.363 -0.200 0 40 DBAB CN(CC(=O)N1CCn2nc3c(c2C1)CCC3)S(C)(=O)=O 238822318 CXXLULNSOSLSBL-UHFFFAOYSA-N 312.395 -0.395 0 40 DBAB COCC(=O)N1CC[C@@](O)(CN2CCC(NC(C)=O)CC2)C1 257220330 DKKHCIKBEYMTGX-OAHLLOKOSA-N 313.398 -0.803 0 40 DBAB O=C(Cn1ccnc1)NC[C@@]1(O)CCN(c2cnccn2)C1 257247450 IZCBLTYDTQYAJI-AWEZNQCLSA-N 302.338 -0.569 0 40 DBAB Cc1ccnn1CCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257328173 XELYUHJZBUPYNS-MRXNPFEDSA-N 322.409 -0.123 0 40 DBAB Cn1c(=O)c2c(ncn2C[C@H](O)CN2CCCCC2)n(C)c1=O 164075 IDTWEVXNTRCGBP-LLVKDONJSA-N 321.381 -0.720 0 40 DBAB biogenic N=C(N)NCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 1567955 BHPAWACLXRJCAD-UHFFFAOYSA-N 313.383 -0.074 0 40 DBAB Cn1cc(S(=O)(=O)Oc2cccc(F)c2)c(=O)n(C)c1=O 5056011 VMLIPYJXRNUJKB-UHFFFAOYSA-N 314.294 -0.009 0 40 DBAB CCCNC(=O)CN1CCN(c2ccc3nnnn3n2)CC1 14140017 UWYZUZTZEJPJQP-UHFFFAOYSA-N 304.358 -0.833 0 40 DBAB CN(Cc1nnc2n1CCC2)C(=O)N[C@@H]1CCS(=O)(=O)C1 65440643 CNMMTPDXNQSFSS-SECBINFHSA-N 313.383 -0.447 0 40 DBAB CN(C[C@H]1CN(CCn2cncn2)CCO1)c1cccnn1 83859281 MHNJSGDTIZDHNC-ZDUSSCGKSA-N 303.370 -0.095 0 40 DBAB CNC(=O)NC(=O)[C@@H](C)NCC1CCN(CCOC)CC1 89448413 LBNYPDJOILHRMU-LLVKDONJSA-N 300.403 -0.222 0 40 DBAB CC(=O)c1cn(CCn2c(C)csc2=O)c(=O)n(C)c1=O 89702605 ZFCTUWYPQKUBCL-UHFFFAOYSA-N 309.347 -0.019 0 40 DBAB O=C(Cc1cccnc1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257244216 IKKBKEUDPABNPT-IIAWOOMASA-N 305.378 -0.036 0 40 DBAB CCN(CC)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1649290 CJFBPYHVVXKJQQ-UHFFFAOYSA-N 309.370 -0.309 0 40 DBAB CCS[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1NC(=O)C(F)(F)F 4994335 IQEQVFXEZMBRJQ-QQGCVABSSA-N 319.301 -0.774 0 40 DBAB CC1CCC(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 15326975 CAKVALIDVVTTNV-UHFFFAOYSA-N 315.395 -0.059 0 40 DBAB NS(=O)(=O)c1ccc(CCN2CCS(=O)(=O)CC2)cc1 20246844 JPQDWGBHOAOVIE-UHFFFAOYSA-N 318.420 -0.393 0 40 DBAB Cn1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1=O 96516496 ZRFOIIJBSXSKOP-UHFFFAOYSA-N 300.336 -0.129 0 40 DBAB CS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)[C@H]3C2)cc1 106249626 VNUNVMBNLHJYMF-CQSZACIVSA-N 323.418 -0.294 0 40 DBAB O=C(NCCn1nnc2ccccc2c1=O)c1cc[nH]c(=O)c1 225798100 YZCDFNBDYHNEHE-UHFFFAOYSA-N 311.301 -0.090 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cncs2)C[C@@H](C(N)=O)C1 257247276 IYGPOEXDOVLTOT-SECBINFHSA-N 318.424 -0.678 0 40 DBAB Cn1cc(CNC(=O)CN2CCNCC2=O)c(C(F)(F)F)n1 563091290 VOQNKKATDVFGCD-UHFFFAOYSA-N 319.287 -0.513 0 40 DBAB CCN1C[C@]2(COCCN(C(=O)C3(F)CC3)C2)OCC1=O 1565548689 IDUVPVQMNIODJU-ZDUSSCGKSA-N 300.330 -0.035 0 40 DBAB CCOC(=O)C1CCN(CCS(=O)(=O)CCC(N)=O)CC1 16476208 KQLUWSZOHKTSMJ-UHFFFAOYSA-N 320.411 -0.448 0 40 DBAB C[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)NC(N)=O 24091598 KARMMAXAXVXZDL-GMSGAONNSA-N 321.289 -0.097 0 40 DBAB CN1CC(=O)N(CC(=O)N2CCN(c3nccs3)CC2)C1=O 42037496 JCFHGDIYWYJJNV-UHFFFAOYSA-N 323.378 -0.314 0 40 DBAB CNC(=O)C[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn21 247954812 NOYHAQZBYJVCGW-SNVBAGLBSA-N 301.372 -0.818 0 40 DBAB Cn1cnc(S(=O)(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 257207093 BGHPWFNWRIVKQI-JQWIXIFHSA-N 301.368 -0.275 0 40 DBAB COc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1 409380502 NBQZBHRLHDNTRD-FRJWGUMJSA-N 305.290 0.468 0 40 DBAB Cn1cc(S(=O)(=O)N2CCN(c3cnsn3)CC2)cn1 585148917 OCRKSQFZSYXXBG-UHFFFAOYSA-N 314.396 -0.218 0 40 DBAB CCN(CC(=O)NCc1ccccc1)C[C@@H]1COC[C@@H](O)[C@H]1O 1615149687 KDZMEYSFPLMIEV-INMHGKMJSA-N 322.405 -0.007 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(=O)O 334518 UKPALTGTNASZGB-UHFFFAOYSA-N 321.337 -0.112 0 40 DBAB Cc1ccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)c(C)c1 1626274 IIHBLOCSNFUZHN-UHFFFAOYSA-N 303.274 -0.207 0 40 DBAB CN1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1 20533542 ZAQWYXXZGYDFAP-UHFFFAOYSA-N 301.350 -0.044 0 40 DBAB O=C1CN(C(=O)Cn2nc(-c3cccs3)oc2=O)CCN1 23177997 XAGHHYMBAQNVIR-UHFFFAOYSA-N 308.319 -0.477 0 40 DBAB CCCn1c(N)c(C(=O)CN2C[C@H](C)OC[C@@H]2C)c(=O)[nH]c1=O 27642522 HFPQRHRVRTWINY-UWVGGRQHSA-N 324.381 -0.179 0 40 DBAB CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](C(=O)O)C1 36974671 JLTYFDZGRRLPDJ-UWVGGRQHSA-N 304.368 -0.266 0 40 DBAB Cn1c(CN2CCC(N3CCNC3=O)CC2)cc(=O)n(C)c1=O 71811035 LMKBLCCSSISFBT-UHFFFAOYSA-N 321.381 -0.926 0 40 DBAB CCOC(=O)N1CCN(CCC(=O)N(C)CC(=O)OC)CC1 71893048 BTBCEYKCQXHABR-UHFFFAOYSA-N 315.370 -0.218 0 40 DBAB Cc1nc([C@@H]2CCN2S(C)(=O)=O)cc(N(C)CCO)n1 72386836 XWQAGKOGOWUBPR-NSHDSACASA-N 300.384 -0.080 0 40 DBAB O=C(NC[C@@H]1CC[C@H]2[C@H]1OCCN2CCO)c1cnccn1 247766678 LCMSIKARFLRFHR-UBHSHLNASA-N 306.366 -0.322 0 40 DBAB COc1ccnc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 15116838 BFORFCVUVRTOGF-UHFFFAOYSA-N 321.381 -0.534 0 40 DBAB CS(=O)(=O)CC(=O)N1CCNC(=O)[C@H]1Cc1ccccc1 19221032 OKUWNWUXHJPQPP-GFCCVEGCSA-N 310.375 -0.399 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCC(=O)N[C@H]1CCCCNC1=O)CC2 78783650 IFLDTXFVVDZOBG-RYUDHWBXSA-N 320.397 -0.724 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccccc1-n1cnnn1 79482968 WWLYCUGCIDXKJH-SECBINFHSA-N 307.335 -0.421 0 40 DBAB C[C@H](O)CNS(=O)(=O)C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C)CCO1 521396976 AMRWQLTYSGSVDL-BJDJZHNGSA-N 320.411 -0.830 0 40 DBAB C[C@@H]1CCN(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1 547558560 YXQCBKJMRJVPJP-PSASIEDQSA-N 302.356 -0.418 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)ccc12 57415 FAGLTVBWEMHJRP-MXAVVETBSA-N 308.286 -0.081 0 40 DBAB CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](OC(C)=O)[C@@H]2OC(C)=O 4683254 JBXFFCVIQJCKLE-GBVMLCMLSA-N 302.235 -0.937 0 40 DBAB CCSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4791935 SXDRPWJMWHDCLL-CIPNSKCISA-N 312.351 -0.450 0 40 DBAB C[C@H](O)CNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CCC2 6755724 IWWJXRIPAZFGJQ-LURJTMIESA-N 311.363 -0.229 0 40 DBAB NC(=O)C1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 26536401 LEOHZBJKSYWRJS-UHFFFAOYSA-N 315.333 -0.485 0 40 DBAB O=C(NCCN1CCOCC1)c1ccc(-n2cccn2)nn1 75163869 MACGZAMBAPSPLO-UHFFFAOYSA-N 302.338 -0.276 0 40 DBAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(Cn2cncn2)cc1 80350990 PFXPCHMMKAEFRR-JTQLQIEISA-N 303.322 -0.238 0 40 DBAB Cc1noc(C)c1CCC(=O)N1CC(N2C(=O)CNC2=O)C1 253473118 RLODZYBHKMYIKH-UHFFFAOYSA-N 306.322 -0.013 0 40 DBAB CCN1C(=O)C(=O)N(CC)C1=C1N=C(N(C)C)C(N(C)C)=N1 255189748 RTZSZGTZADQBEQ-UHFFFAOYSA-N 306.370 -0.243 0 40 DBAB Cn1cnc2cc(C(=O)N3CCN4C(=O)NC(=O)[C@H]4C3)ccc21 536543244 WKRWBNCLCSZWAL-GFCCVEGCSA-N 313.317 -0.051 0 40 DBAB CS(=O)(=O)NCc1cn2c(n1)CN(C(=O)c1cc[nH]n1)CC2 1565545475 GXEYIVUCLMPODC-UHFFFAOYSA-N 324.366 -0.689 0 40 DBAB NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1 413971 DDRKYPUJWNRIFU-UHFFFAOYSA-N 324.304 -0.132 0 40 DBAB CS(=O)(=O)N1CCN(CC(=O)NCc2cccs2)CC1 16438692 DMVSPFHBWJEYHR-UHFFFAOYSA-N 317.436 -0.059 0 40 DBAB CC(=O)N[C@@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)C(C)C 24776321 RNQLMXXPDUFONL-GFCCVEGCSA-N 319.427 -0.359 0 40 DBAB C[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(S(C)(=O)=O)CC1 40520959 OZJUIDQDZIMPFJ-WDEREUQCSA-N 317.411 -0.748 0 40 DBAB O=C(CN1CCCCCC1=O)NC[C@H]1CCS(=O)(=O)C1 44719489 WRMSUIBNUDIDEK-LLVKDONJSA-N 302.396 -0.060 0 40 DBAB CN(C(=O)N[C@H]1CCCCNC1=O)[C@H]1CCS(=O)(=O)C1 48273850 USSDSDCMNYXDIW-UWVGGRQHSA-N 303.384 -0.516 0 40 DBAB Cc1noc([C@@H]2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)n1 56131201 HMCKDDMSAJEIHV-BDAKNGLRSA-N 307.310 -0.318 0 40 DBAB CNC(=O)NC(=O)CN1CCCN(c2nccc(OC)n2)CC1 58341802 GXMSOCNFIDYZQR-UHFFFAOYSA-N 322.369 -0.547 0 40 DBAB NC(=O)CN1CCC(C(=O)NCCn2cc(Cl)cn2)CC1 91780067 QNIFJEWVRIDYCK-UHFFFAOYSA-N 313.789 -0.150 0 40 DBAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@]1(O)CCOC1 575415662 MZOHNNYTIJRAHD-HNNXBMFYSA-N 322.317 -0.701 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)cc1 43753756 SILMRXCWZDWYNF-FRTGSEIKSA-N 317.297 -0.138 0 40 DBAB CN(C)c1ccc(S(=O)(=O)NC[C@@H]2CNCCCO2)cn1 567717603 WNZJXODSOVJNRB-NSHDSACASA-N 314.411 -0.196 0 40 DBAB CO[C@H]1CN(C(=O)CCn2ccccc2=O)C[C@@H]1CC(N)=O 585277607 JAEGSDYURKYWAT-RYUDHWBXSA-N 307.350 -0.413 0 40 DBAB CCN=c1ccnc(N2CCN(Cc3ncnn3C)CC2)[nH]1 2086881805 DIASJXUAXLXRPW-UHFFFAOYSA-N 302.386 -0.219 0 40 DBAB O=CN1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 553957 ZXTHJMQPSIZKQX-UHFFFAOYSA-N 301.302 -0.417 0 40 DBAB Cn1c(=O)c(C(=O)NCCNCCO)c(O)c2ccccc21 1814752 CQOOARXFYSEKOW-UHFFFAOYSA-N 305.334 -0.444 0 40 DBAB biogenic O=C(O)[C@H](Cc1c[nH]cn1)N[C@H]1CNN=C1c1ccccn1 5635620 NWCSCKTYKIMEJD-RYUDHWBXSA-N 300.322 -0.234 0 40 DBAB C[C@H](O)CNc1ccc(S(=O)(=O)N2CCOCC2)cn1 23640694 LKHJXDAGWGYXMJ-JTQLQIEISA-N 301.368 -0.105 0 40 DBAB C[C@@H](NC(=O)CN(C)c1ncnc2[nH]cnc12)c1nncn1C 58429435 PXGUCQPPPWCTOS-MRVPVSSYSA-N 315.341 -0.205 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)NCCCO)cc1F 226686641 RSHZXPWJZKVZKB-UHFFFAOYSA-N 320.342 -0.389 0 40 DBAB NCC(=O)N1CCC[C@]1(C(=O)N1CCCC1)c1cnccn1 257267254 MGOKNZNPUWOOTF-OAHLLOKOSA-N 303.366 -0.125 0 40 DBAB Cc1cc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c(C)[nH]1 585288388 YYXXJURDWFOJTF-KFWWJZLASA-N 323.393 -0.490 0 40 DBAB N=C(N)NCCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O 1583501 VFPZSTOWKCRDSF-VXGBXAGGSA-N 319.365 -0.819 0 40 DBAB C[C@@H](C(=O)NC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C 7029290 SRFXGRCRFAURGX-QMMMGPOBSA-N 307.354 -0.091 0 40 DBAB Cc1nn(C)c2cnn(CC(=O)NCCCN3CCOCC3)c12 57279022 WGXAVADLUOQYEB-UHFFFAOYSA-N 320.397 -0.083 0 40 DBAB CCN1CCN(C(=O)N[C@@H]2CCn3nccc3C2)C(=O)C1=O 245188067 ZYUBCSOPTJLYCO-SNVBAGLBSA-N 305.338 -0.402 0 40 DBAB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)N2CCOCC2)[C@H]1O 514288377 BSOKSDKMMYCXEH-MELADBBJSA-N 315.414 -0.112 0 40 DBAB biogenic,in-vitro O=C(Cn1nc(C2CC2)ccc1=O)N[C@H]1CCS(=O)(=O)C1 575619202 IQCZGKMLXLDBND-JTQLQIEISA-N 311.363 -0.576 0 40 DBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNC2CC2)C1 585290514 BXVMJFFMMBSWHW-KGLIPLIRSA-N 312.391 -0.465 0 40 DBAB OC[C@@H]1O[C@H](SCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 5273615 ZNAMMSOYKPMPGC-MQLXINIDSA-N 300.376 -0.238 0 40 DBAB COc1ccc(NC(=O)C(=O)[C@H]2CNC(=O)NC2=O)c(OC)c1 5812445 APTNRPQPNAXUHB-MRVPVSSYSA-N 321.289 -0.333 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(Cc3ccoc3)C[C@H]21 96246329 QJPVLSPRTIHFCC-CHWSQXEVSA-N 307.350 -0.221 0 40 DBAB CN(C)CCNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2 107266332 BJQVYUUUVGYINO-RRFJBIMHSA-N 321.425 -0.313 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]2C1 1614928254 BHGSSMNJIKCQMX-IJLUTSLNSA-N 318.395 -0.858 0 40 DBAB COc1nc(=N[C@@H]2CCN(C3CCOCC3)C2)nc(OC)[nH]1 1889090327 AOWHPQOCXDIDRD-SNVBAGLBSA-N 309.370 -0.024 0 40 DBAB CN1CCN(c2nc3nonc3nc2N2CCN(C)CC2)CC1 236567 QVCKFMWZMITHFC-UHFFFAOYSA-N 318.385 -0.484 0 40 DBAB Cn1c(=O)n(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 25008851 HFCWGIHVCFEGMX-SNVBAGLBSA-N 323.374 -0.357 0 40 DBAB CS(=O)(=O)NCCNC(=O)c1cnc2sccn2c1=O 40493879 JPPAKHOTEDQXBL-UHFFFAOYSA-N 316.364 -0.965 0 40 DBAB COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1 44227129 LLOFYRQKGSNIKB-UHFFFAOYSA-N 313.383 -0.040 0 40 DBAB CC(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 44895760 AWBKLKFZJONGRE-GHMZBOCLSA-N 305.400 -0.496 0 40 DBAB CN(C)S(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NC2CCC2)C1 96253142 YIJLIWSFVGOZNG-GRYCIOLGSA-N 317.411 -0.449 0 40 DBAB Cc1cnn(CC(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)c1 257208427 BMCVQGMEGKONQK-HNNXBMFYSA-N 316.365 -0.261 0 40 DBAB Cc1cc(C)n(CC(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)n1 257215376 CPVCMFCWICLTIM-CYBMUJFWSA-N 307.398 -0.269 0 40 DBAB CC1(C)O[C@H]2[C@@H](O)[C@](O)(C[C@@H](O)C(C)(C)O)C[C@H](O)[C@@]23C[C@H]13 1772592027 WWTRFJPQNKMVAV-BVBPPACKSA-N 316.394 -0.451 0 40 DBAB OC[C@@H](O)[C@H]1O[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O 3830525 OJYGBLRPYBAHRT-LXTYMGNCSA-N 309.529 -0.463 0 40 DBAB in-man C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC(N)=O 4493117 XLOWEPWBBPGDCB-ZETCQYMHSA-N 318.289 -0.408 0 40 DBAB COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 10368089 MNEWHOKKJMIPBX-SNVBAGLBSA-N 307.416 -0.344 0 40 DBAB NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 12376811 LLENVHJCIJPLOF-UHFFFAOYSA-N 310.335 -0.268 0 40 DBAB CCN(CC(=O)NC)C(=O)Cn1nc(O)c2ccccc2c1=O 32024632 LMXMYHGHMTUCOX-UHFFFAOYSA-N 318.333 -0.303 0 40 DBAB CC(C)N(CCCNC(=O)[C@H]1CC(=O)N(C)C1)S(C)(=O)=O 47044435 JTKFXAYUSTXEKP-NSHDSACASA-N 319.427 -0.359 0 40 DBAB CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F 54991330 BRHFSYLUQHMJQE-QMMMGPOBSA-N 324.303 -0.025 0 40 DBAB CCCCN(CC(N)=O)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 71818543 GBJIYVMGGAXLGE-GHMZBOCLSA-N 307.416 -0.072 0 40 DBAB Cc1nc(C)n(C[C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1 72267566 OTAFWBNRFOKAJN-LSDHHAIUSA-N 320.397 -0.147 0 40 DBAB CN1CCC(NC(=O)[C@H]2CN(c3ncccn3)CCO2)CC1 72352789 VLESURUSNPCDQL-CYBMUJFWSA-N 305.382 -0.108 0 40 DBAB CCN1CCN(CCNC(=O)N[C@@H](C)c2nncn2C)CC1 89977329 CXZDFJUGCBIASC-LBPRGKRZSA-N 309.418 -0.187 0 40 DBAB CCOC(=O)[C@]12OC(=O)C[C@@H](N[C@@H]1C(=O)OC(C)(C)C)[C@H]2O 104241685 KNHQTCCSMGHUQX-UUAIRXRESA-N 315.322 -0.722 0 40 DBAB CO[C@H]1CNC[C@@H]1NC(=O)c1cc(Cn2cc(C)cn2)on1 195554078 VPBKCUWIZOQEBJ-STQMWFEESA-N 305.338 -0.056 0 40 DBAB O=C(CCCn1ccnc1)N1CC[C@](O)(CN2CCOCC2)C1 257223610 DYCODODLORPWDF-INIZCTEOSA-N 322.409 -0.041 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]21 1565550762 FIURBIBILKDPEM-LXKPXOPUSA-N 306.359 -0.394 0 40 DBAB NC(=O)c1csc([C@@H]2O[C@H]3CO[P@](=O)(O)O[C@@H]3[C@H]2O)n1 5519181 QBHWWMZXXHSMPP-BNHYGAARSA-N 322.235 -0.441 0 40 DBAB CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1ccccc1 16444864 AVHUWZBNLOPSTQ-UHFFFAOYSA-N 316.361 -0.019 0 40 DBAB CN(Cc1cnn(C)c1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 24479239 XTPIYFQMAVBUCQ-AATRIKPKSA-N 317.349 -0.511 0 40 DBAB COc1ccccc1CNC(=O)Cn1ccc(=O)n(C)c1=O 32659118 WNYLUHGBMDOFRP-UHFFFAOYSA-N 303.318 -0.128 0 40 DBAB CNC(=O)CN1CCC(NC(=O)c2cnn3cccnc23)CC1 46449402 COPDMTYILBSPBN-UHFFFAOYSA-N 316.365 -0.331 0 40 DBAB CS(=O)(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 46811765 VNZDXBXVMURPBE-UHFFFAOYSA-N 305.381 -0.653 0 40 DBAB CCS(=O)(=O)N1CCC(C(=O)NCCNC(C)=O)CC1 61204804 CGHADKYYHWQTQW-UHFFFAOYSA-N 305.400 -0.700 0 40 DBAB CC(C)CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 80191748 ZZEXLMQRJKNWHE-GFCCVEGCSA-N 303.428 -0.132 0 40 DBAB CC[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1C[C@H](C)O 106906769 CAZZQLWPBIYFPP-STQMWFEESA-N 324.425 -0.639 0 40 DBAB Cc1nnc2c(N3CCO[C@H](C(=O)NC4CC4)C3)nccn12 1889091454 JXCQEUAJVCGHQG-NSHDSACASA-N 302.338 -0.083 0 40 DBAB Cc1nc(C(F)(F)F)ccc1C(=O)NC(C(N)=O)C(N)=O 24752404 ZQYWEAJUOPDGQK-UHFFFAOYSA-N 304.228 -0.522 0 40 DBAB O=C(CN1CCN(CCO)CC1)NC(=O)NCc1ccco1 40460411 XTWPNNKLQNWHQP-UHFFFAOYSA-N 310.354 -0.785 0 40 DBAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCn1ccnc1 44869419 NWVSAXNIIDFPJT-LLVKDONJSA-N 300.384 -0.187 0 40 DBAB COc1cc(CNC(=O)[C@H]2COCCO2)ccc1OCC(N)=O 71815181 PLBUMDSUFAJPTM-CYBMUJFWSA-N 324.333 -0.409 0 40 DBAB COCCN1C(=O)CO[C@H]2CN(C(=O)c3ncccn3)C[C@@H]21 257201852 AJHSAMWYNQLFMO-QWRGUYRKSA-N 306.322 -0.825 0 40 DBAB C[C@@]1(O)CCN(Cc2cnccn2)C[C@H]1n1ccc(O)nc1=O 257270971 MWJHOKSGOLUBKD-IUODEOHRSA-N 317.349 -0.063 0 40 DBAB CCOc1ccc(S(=O)(=O)N2CCO[C@H](C(=O)O)C2)cn1 562968142 XBBNKYCAHYBYIZ-JTQLQIEISA-N 316.335 -0.046 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1cccnc1)CCO2 2037984209 UHKIWKGPWKUBSB-HNNXBMFYSA-N 305.334 -0.219 0 40 DBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc(C)cc1 4275844 XLMQIFNHFQBSND-RMEBNNNOSA-N 311.334 -0.682 0 40 DBAB C[C@H](O)CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 17113774 CQWZPWYIHVYPPJ-QMMMGPOBSA-N 304.306 -0.964 0 40 DBAB C[C@@H]1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C[C@@H](C)O1 20026524 LRBCFMXOLFSSPM-RKDXNWHRSA-N 307.354 -0.431 0 40 DBAB COc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 44136105 QFGKCCNEHWKCTD-XJCFNFQFSA-N 316.701 -0.900 0 40 DBAB in-vitro NC(=O)C(NC(=O)NC[C@@H]1CCN(c2ccccc2)C1)C(N)=O 48449007 XQYJIOLVVGFUHX-JTQLQIEISA-N 319.365 -0.849 0 40 DBAB CCCS(=O)(=O)CC(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 76053460 CPVGRFXXGIGKRL-OLZOCXBDSA-N 318.439 -0.010 0 40 DBAB CN(C)CCNC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21 96791844 VHKHLBUEODWJCE-GFCCVEGCSA-N 304.350 -0.502 0 40 DBAB CCC(CC)C(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O 514288350 APRMXLZZUKAMLR-MELADBBJSA-N 300.399 -0.001 0 40 DBAB biogenic,in-vitro CN(C(=O)CCn1ncc2c1CCCC2)[C@@H]1COC[C@@H](O)[C@H]1O 585287349 YIZNMPCQHSTGLV-FMKPAKJESA-N 323.393 -0.269 0 40 DBAB Cc1ccc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)cc1 585288008 MIFVCMHFBXGXFR-OAGGEKHMSA-N 320.389 -0.127 0 40 DBAB O=C1CN(C(=O)[C@H]2CN(c3ccc(F)cc3)CCO2)CCN1 72352803 RTZILOYITBCHCR-CYBMUJFWSA-N 307.325 -0.011 0 40 DBAB OCCN1CCO[C@@]2(COCCN(Cc3cccnc3)C2)C1 96229552 FZUAPKZWQLZZGH-INIZCTEOSA-N 307.394 -0.023 0 40 DBAB CN(C)[C@H]1CN(C(=O)c2cccc(S(C)(=O)=O)c2)C[C@@H]1O 556975043 DQQBYPDCOZSTSI-STQMWFEESA-N 312.391 -0.163 0 40 DBAB Cc1ccn2cc(C(=O)N(C)[C@@H]3COC[C@@H](O)[C@H]3O)nc2c1 585286965 PHIFHYCNCZIFDV-BZPMIXESSA-N 305.334 -0.165 0 40 DBAB CN(C)C(=O)CNC(=O)COC(=O)c1ccc2c(c1)OCO2 8068740 OZCGKKRUBXCNSY-UHFFFAOYSA-N 308.290 -0.224 0 40 DBAB COC(=O)Cc1nnn(CC(=O)NCCc2cccs2)n1 58217688 VFLQNYOVZCQBNT-UHFFFAOYSA-N 309.351 -0.191 0 40 DBAB CN(C)C(=O)[C@H]1CSCN1C(=O)CN1CSCC1=O 66657438 MMMDDQSLZMEBPW-MRVPVSSYSA-N 303.409 -0.491 0 40 DBAB COCCN1CCN(CCN2C(=O)NC(C)(C)C2=O)C[C@H]1C 69976623 VWTIIEZYCRHMGQ-GFCCVEGCSA-N 312.414 -0.031 0 40 DBAB CN1N=C2NCCNC3=NN(C)/C(=N\CC/N=C/1S2)S3 104221206 FHFUXVGLGFPAJB-ZKLMZBBOSA-N 312.428 -0.210 0 40 DBAB COc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)C1 225805800 XPCSTYPKCWPCHR-UWVGGRQHSA-N 306.322 -0.257 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2CCN(C(C)=O)CC2)C1 257245359 IPCZNQWQVFGWPJ-CQSZACIVSA-N 324.425 -0.619 0 40 DBAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3nccs3)C2)C1 514290301 WNXSAPVOYQDVCK-QWHCGFSZSA-N 322.434 -0.005 0 40 DBAB biogenic,in-vitro O=C(O)C[C@@]1(C(=O)O)CCN(S(=O)(=O)C[C@H]2CCCO2)C1 548579368 RACWWFRZUXDWPP-SKDRFNHKSA-N 321.351 -0.253 0 40 DBAB O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NCc1cnc[nH]1 1549160544 GPXRECVQRUMFBH-BFHYXJOUSA-N 304.354 -0.203 0 40 DBAB CS(=O)(=O)NCCNC(=O)Cn1ncc2ccccc2c1=O 13006584 ZPQAQCPIAJTMFZ-UHFFFAOYSA-N 324.362 -0.938 0 40 DBAB OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCCC2)[C@@H]1O 20465048 YKRMJWQUUVCFRP-CBBWQLFWSA-N 300.399 -0.660 0 40 DBAB biogenic,in-vitro CC1CCN(S(=O)(=O)N2CCN([C@H](C)C(N)=O)CC2)CC1 30225344 AJPXDEKEVYLJFC-GFCCVEGCSA-N 318.443 -0.546 0 40 DBAB O=C(NCCNc1cnccn1)NC[C@@H]1CCS(=O)(=O)C1 45674912 CNQPDXUXFUEGRW-JTQLQIEISA-N 313.383 -0.378 0 40 DBAB O=C(CCN1CCC[C@H](O)C1)N1CCN(c2ncccn2)CC1 45735081 QAMOADTXKPGBJD-AWEZNQCLSA-N 319.409 -0.028 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cccnc1N 72350922 IEXIFEFCHZHPMX-LBPRGKRZSA-N 305.382 -0.055 0 40 DBAB COCCN(C)S(=O)(=O)N1CCO[C@@H](c2cnn(C)c2)C1 97012592 GYYCSMYMQNJKGC-GFCCVEGCSA-N 318.399 -0.384 0 40 DBAB O=C(Cc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCCO)C1 585286892 WHFCKYSUMKSUQB-WBVHZDCISA-N 322.405 -0.475 0 40 DBAB O=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C1=O 5583833 ZCVZLFODMQEZFF-HGPWQKRLSA-N 317.297 -0.138 0 40 DBAB NC(=O)C1CCN(C(=O)CCNc2ncnc3[nH]cnc23)CC1 12408028 DRQYTKZJTIMHLS-UHFFFAOYSA-N 317.353 -0.121 0 40 DBAB CS(=O)(=O)NCCC(=O)NCc1cccnc1-n1cccn1 42495774 UCHWVPKYBNBCGA-UHFFFAOYSA-N 323.378 -0.177 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(C)Cc1cnn(C)c1 55426915 VCGLRXKEHXRCAR-UHFFFAOYSA-N 305.338 -0.304 0 40 DBAB CS(=O)(=O)N1CCOC[C@@]2(CCN(c3ncccn3)C2)C1 96202356 ZESKKNVZCWVURD-CYBMUJFWSA-N 312.395 -0.035 0 40 DBAB O=C(O)CC[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O 247451112 ZXTLNMAEGGXBMW-KAZRGBQLSA-N 311.290 -0.057 0 40 DBAB COc1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)on1 1565552373 RHEAIFKTRCTOEC-UHFFFAOYSA-N 315.351 -0.209 0 40 DBAB CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O 2503715 FAHUCQPCECQZOD-JTQLQIEISA-N 321.376 -0.147 0 40 DBAB COc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)O)cc1 3310468 WRHJLQNUJNCDLD-SNVBAGLBSA-N 316.335 -0.308 0 40 DBAB in-vitro CCn1c(C)c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12 4314465 ZNRVDIKIGMWWJH-UHFFFAOYSA-N 318.337 -0.729 0 40 DBAB COc1cc(N2CCN(S(C)(=O)=O)CC2)nc(OC)n1 11765456 PAVXZLLPZBWTLM-UHFFFAOYSA-N 302.356 -0.425 0 40 DBAB CN(C)S(=O)(=O)CCCN1CCO[C@@H](Cn2cncn2)C1 69840760 NTDXWDTYRAWSIA-GFCCVEGCSA-N 317.415 -0.740 0 40 DBAB NC(=O)[C@H]1CCCCN1C(=O)CN[C@H]1CCc2ncnn2C1 71871726 CPAATEFZWYNGGV-WDEREUQCSA-N 306.370 -0.951 0 40 DBAB CN(C)C(=O)N1CCO[C@@]2(COCCN(S(C)(=O)=O)C2)C1 96049893 STRUCBYHFKITCD-LBPRGKRZSA-N 321.399 -0.969 0 40 DBAB O=C(Nc1cccc(O)c1)C(=O)C1C(=O)NC(=S)NC1=O 102979072 GOKJJTRLZXUAQN-UHFFFAOYSA-N 307.287 -0.953 0 40 DBAB CC[C@H](C)NC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 170336080 BWTDVUHRYKECMM-VIFPVBQESA-N 313.379 -0.135 0 40 DBAB CC(=O)N1CCN(Cc2cnccn2)C[C@@H](C(=O)N(C)C)C1 257220389 DKPYFMRIHYLUBU-CYBMUJFWSA-N 305.382 -0.155 0 40 DBAB CC(=O)NCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257275569 NPXLHPJOLKICAQ-GHMZBOCLSA-N 305.325 -0.575 0 40 DBAB CCOCC(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CCO2)C1 575403494 FVBZXMFFRFYYNU-GFCCVEGCSA-N 314.382 -0.112 0 40 DBAB OC[C@@H]1O[C@H](n2cnc3c(N4CCCC4)ncnc32)[C@@H](O)[C@@H]1O 5395592 PGUZGBYEKYPBII-ZMZKGCHWSA-N 321.337 -0.962 0 40 DBAB CC(C)(CO)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5905047 FYHREUAIFDEFQU-UHFFFAOYSA-N 301.368 -0.367 0 40 DBAB COc1cc2ncn(CC(=O)N[C@@H](C)CO)c(=O)c2cc1OC 20760699 ASPWXMLWNQWVIN-VIFPVBQESA-N 321.333 -0.089 0 40 DBAB biogenic O=C(O)C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O 25076854 FPYTYHKUTSPICW-SNVBAGLBSA-N 319.273 -0.490 0 40 DBAB CN(CC(N)=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1 47719004 RFCLVYFBJDMEPJ-UHFFFAOYSA-N 301.368 -0.019 0 40 DBAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CC[C@H](C(N)=O)C1 48039508 DHJHJGJHMJEBKJ-RYUDHWBXSA-N 304.350 -0.010 0 40 DBAB CN(CC(N)=O)CC(=O)NCCc1cnn(-c2ccccc2)c1 52831100 PDUBNWKGLMWNSE-UHFFFAOYSA-N 315.377 -0.052 0 40 DBAB O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cncnc1)c1cncnc1 72321595 QVSOAKBHVGGRJE-FDYHWXHSSA-N 301.306 -0.726 0 40 DBAB biogenic,in-vitro Cn1ccc(C(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)n1 257272904 NEIIBFMBZPPSRH-MRVWCRGKSA-N 308.382 -0.236 0 40 DBAB CN(C(=O)Cc1cn2ccccc2n1)[C@@H]1COC[C@@H](O)[C@H]1O 585285632 FTSFSOLWQABVTI-JMSVASOKSA-N 305.334 -0.544 0 40 DBAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCOCC1)C2 604381792 OSGDPMSTNVZRKG-OAHLLOKOSA-N 309.410 -0.217 0 40 DBAB biogenic,in-vitro COCCN1CCn2c1nc1c2c(=O)n(CCOC)c(=O)n1C 11693101 KBIUSOYPRRQRFQ-UHFFFAOYSA-N 323.353 -0.991 0 40 DBAB biogenic CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O 12364260 OIXDAEIOQFFRMF-JEWKUQAESA-N 309.318 -0.317 0 40 DBAB in-vitro CCCn1c(N)c(C(=O)CN2C[C@@H](C)OC[C@@H]2C)c(=O)[nH]c1=O 27642516 HFPQRHRVRTWINY-VHSXEESVSA-N 324.381 -0.179 0 40 DBAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC1 41777680 MCNNDOWRQWUOSK-SNVBAGLBSA-N 313.379 -0.226 0 40 DBAB Cn1nc(C(=O)N2CCCC2)cc1OCC(=O)N1CCOCC1 57312515 UDZOPOBWRPKHHM-UHFFFAOYSA-N 322.365 -0.106 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCO[C@@H](c2cc[nH]n2)C1 72385318 TYQVJIPQKIQKEK-LLVKDONJSA-N 302.356 -0.640 0 40 DBAB C[C@@H](NC(=O)CN(C)C1CCS(=O)CC1)C(=O)N(C)C 95962966 HGTZPRHVUAZIBK-QABCNFEFSA-N 303.428 -0.578 0 40 DBAB Nc1cnn(CC(F)F)c1C(=O)NCCN1CCOCC1 685936359 SPCPIQAWPZJWRN-UHFFFAOYSA-N 303.313 -0.208 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(Cc3cn[nH]c3)CC[C@@H]2C1 2055730022 QYZVIYOXQPGRKR-CHWSQXEVSA-N 314.411 -0.108 0 40 DBAB N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1605477 YSWHPLCDIMUKFE-WDEREUQCSA-N 310.306 -0.304 0 40 DBAB endogenous,in-man CN(C)CCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 30848241 CKEHLVHJINWCGV-NSHDSACASA-N 306.432 -0.817 0 40 DBAB C[C@H](CNC(=O)c1cn(CC(=O)N(C)C)nn1)CN1CCCC1 56984660 IRQVZIZZCRWKJS-GFCCVEGCSA-N 322.413 -0.172 0 40 DBAB O=C1CN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)CCN1 58269013 ZYAPAXLRERZOFE-JTQLQIEISA-N 303.318 -0.925 0 40 DBAB O=C(CN1CCOCC1)N1CCOC[C@H](Cc2ccncn2)C1 72388331 KLYIWPQIYCNDTE-CQSZACIVSA-N 320.393 -0.174 0 40 DBAB CS(=O)(=O)N1CCN2C(=O)N(Cc3cccnc3)C[C@H]2C1 77266162 NAYHHSUGONVNHN-LBPRGKRZSA-N 310.379 -0.037 0 40 DBAB biogenic,in-vitro CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCN(C)CC2)C1 96253277 LVDWAIZLYOFHPT-HZSPNIEDSA-N 324.425 -0.032 0 40 DBAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CO)C(=O)O 252515105 HBZDPKUYDPEFAQ-WZRBSPASSA-N 314.315 -0.011 0 40 DBAB CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccnc(OC)c1 643551284 WHIFBZOJMOTRMP-BZPMIXESSA-N 310.350 -0.080 0 40 DBAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(N)=O 1575983 FGEFRNRUJYXIDD-GXSJLCMTSA-N 309.322 -0.736 0 40 DBAB O=C1NC(=O)c2cc(S(=O)(=O)NCCO)cc3cccc1c23 2685292 VWLVZLGPZJVFSR-UHFFFAOYSA-N 320.326 -0.006 0 40 DBAB COc1cc(CNCCNC[C@@H](C)O)ccc1OCC(N)=O 22075337 HVECMGCXQCZMTO-LLVKDONJSA-N 311.382 -0.381 0 40 DBAB COC[C@H](C)N(C)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 48232023 VBHKGOLULKEIIC-VIFPVBQESA-N 320.349 -0.261 0 40 DBAB CC(C)c1nnc2n1CCN(Cc1cc(=O)n(C)c(=O)n1C)C2 69923069 NVLIMDZUTPDTKY-UHFFFAOYSA-N 318.381 -0.185 0 40 DBAB CN1CCN(S(=O)(=O)c2cncc(Cl)c2NN)CC1 72210793 PZXINKLVXCJXDB-UHFFFAOYSA-N 305.791 -0.043 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CCC(Oc2cnccn2)CC1 90678056 SRCJMZDXBJQMAL-UHFFFAOYSA-N 318.333 -0.005 0 40 DBAB CN(C)C(=O)N1CC[C@@]2(C1)CN(c1cnn(C)c1)C(=O)CN2C 96050406 XGQYQQMXYIACFW-OAHLLOKOSA-N 320.397 -0.175 0 40 DBAB OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O 104842074 BWMXDESAZVPVGR-MYBUGEPTSA-N 307.302 -0.587 0 40 DBAB O=C(C1CCCCC1)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O 217344287 LGPYIDXSCRKDCL-NWDGAFQWSA-N 305.396 -0.455 0 40 DBAB Cc1nc(C)n(CC(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)n1 257235131 GWPDSOCNQUHTBX-LBPRGKRZSA-N 308.386 -0.699 0 40 DBAB O=S1(=O)CC[C@@H](NNS(=O)(=O)c2ccc(F)cc2)C1 575423041 NNSVVSOZMBDZSA-SECBINFHSA-N 308.356 -0.204 0 40 DBAB COCCNC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 9255833 FGXDBUXQFGRNLK-VIFPVBQESA-N 311.363 -0.124 0 40 DBAB NC(=O)C(NC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)C(N)=O 29733403 LGLVVSVIFFILMK-RITPCOANSA-N 310.276 -0.254 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@@H](C)N1CCOCC1 29961196 OURMXZGXHLKONP-SNVBAGLBSA-N 324.381 -0.859 0 40 DBAB C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H](n2cccn2)C1 69598288 HADFZXNJLDOSKH-GHMZBOCLSA-N 300.384 -0.016 0 40 DBAB C[C@H](C(=O)Nc1ncccn1)N1CCc2nn(C)c(=O)cc2C1 72302300 PVLIFZDHUWKMKU-SNVBAGLBSA-N 314.349 -0.044 0 40 DBAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccno3)C[C@@H]2N1C(C)=O 306142738 XHZRFTGYIFSCJX-MXWKQRLJSA-N 306.322 -0.518 0 40 DBAB CN(C)CCN1C[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]2C1=O 1565543953 ITZNIZYXKJVMLV-OLZOCXBDSA-N 309.410 -0.230 0 40 DBAB NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1638011 UPADCCSMVOQAGF-LBPRGKRZSA-N 318.333 -0.645 0 40 DBAB in-vitro COC(=O)c1cccc(OC[C@H](O)CNCCOCCO)c1 24682714 CQASABMQHODMLE-CYBMUJFWSA-N 313.350 -0.189 0 40 DBAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCNC(=O)C1 26485428 GCBWGSRSCIEGPL-MRVPVSSYSA-N 303.322 -0.385 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)NC[C@H]2CCCO2)n(C)c1 27396918 YYLLFQDNIAPMCI-SECBINFHSA-N 301.368 -0.158 0 40 DBAB Cn1nc(C(=O)N2CCOCC2)cc1OCC(=O)N1CCCC1 57355305 ZWKOTHAJGJKNMU-UHFFFAOYSA-N 322.365 -0.106 0 40 DBAB CN1CCC[C@H]1[C@H]1CCCN1C(=O)Cn1ccc(=O)n(C)c1=O 69667640 WVPNYCGVSURDLK-QWHCGFSZSA-N 320.393 -0.368 0 40 DBAB C[C@@H](C(=O)NC(N)=O)N1CCN(C[C@H](O)c2ccccc2)CC1 69669435 DGVBDFMUBFVUNY-JSGCOSHPSA-N 320.393 -0.079 0 40 DBAB CNC(=O)NC(C)(C)C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 76052241 UOSWQEKMGDKRFD-NEPJUHHUSA-N 312.414 -0.127 0 40 DBAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1 96041397 VJOYVPWMQIDRSH-HOSYDEDBSA-N 301.368 -0.013 0 40 DBAB Cc1nn(-c2ccccc2)c(O)c1C1(O)C(=O)NC(=O)NC1=O 101463087 SFCHQJPCERKBIK-UHFFFAOYSA-N 316.273 -0.560 0 40 DBAB Cn1ncc2c1CCCN(C(=O)CCn1ncn(C)c1=O)C2 569708868 ZEMDBYPHUBKCBM-UHFFFAOYSA-N 304.354 -0.320 0 40 DBAB CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccc(N(C)C)nc1 643586231 MBTWTROILQTWNC-NFAWXSAZSA-N 323.393 -0.022 0 40 DBAB O=C(O)[C@@H](Cc1c[nH]cn1)N[C@@H]1CNN=C1c1ccccn1 4634749 NWCSCKTYKIMEJD-VXGBXAGGSA-N 300.322 -0.234 0 40 DBAB Cn1c(CN2C(=O)NC3(CCCC3)C2=O)cc(=O)n(C)c1=O 10497394 LQYIMDPECBLILL-UHFFFAOYSA-N 306.322 -0.551 0 40 DBAB C[C@H]1CN(CCNC(=O)CCNS(C)(=O)=O)C[C@H](C)O1 42475927 ZHYPKFOYIYOWSL-QWRGUYRKSA-N 307.416 -0.849 0 40 DBAB Cc1cc(OCC(=O)NC(C(N)=O)C(N)=O)ccc1C(C)C 42787998 SAIAZSVZUWIXHS-UHFFFAOYSA-N 307.350 -0.047 0 40 DBAB Cc1cnn(C[C@H](C)NCC(=O)N[C@@H]2CCCCNC2=O)c1 69510951 FTEFFQUBAMOBHX-QWHCGFSZSA-N 307.398 -0.045 0 40 DBAB O=C(CCN1CCC[C@H]1CO)N1CCN(c2ncccn2)CC1 69975781 DVHDSQJXONZPKW-AWEZNQCLSA-N 319.409 -0.028 0 40 DBAB O=C1CCSC[C@@H](C(=O)NCCCn2ncccc2=O)N1 75171507 PADGHXGKCLVJIN-JTQLQIEISA-N 310.379 -0.629 0 40 DBAB CCCc1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1 76045780 BOHMZUDHSIMWRD-VHSXEESVSA-N 307.354 -0.064 0 40 DBAB C[C@@H]1CN(C)CCN1C(=O)C1CCN(S(N)(=O)=O)CC1 89937875 LDRYPUGHBLTMTE-SNVBAGLBSA-N 304.416 -0.936 0 40 DBAB CN(C)S(=O)(=O)N1CC(S(=O)(=O)Cc2ccco2)C1 96122141 DLESBUHSECYGSX-UHFFFAOYSA-N 308.381 -0.315 0 40 DBAB CNC(=O)N1CCN(C(=O)C(C)C)C[C@@]2(CC(=O)N(C)C2)C1 96143414 MKPWPIWDNFEBMU-HNNXBMFYSA-N 310.398 -0.026 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(S(=O)(=O)c2ccccc2)C1 257235814 GZPDALMXZMADDH-LBPRGKRZSA-N 311.407 -0.015 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)CN(C)Cc2cccnc2)[C@@H]1O 585286622 NPLPDUBAVHRRNA-FMKPAKJESA-N 323.393 -0.254 0 40 DBAB Cc1cc(C(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)n(C)n1 1775963814 DZWYQMFKAZNPPI-QMMMGPOBSA-N 304.310 -0.007 0 40 DBAB biogenic,in-vitro Cc1cc(O)n2nc(CC(=O)NCCc3cnc[nH]3)nc2n1 13570747 UVKOGUSECDWEHO-UHFFFAOYSA-N 301.310 -0.237 0 40 DBAB Nc1nccnc1C(=O)NCc1ccc(S(N)(=O)=O)s1 22282157 GFVOKKHOSRVICJ-UHFFFAOYSA-N 313.364 -0.302 0 40 DBAB O=C(NCCCN1CCOCC1)C(=O)NCc1ccncc1 23972806 CQCFEQDEBBXHNJ-UHFFFAOYSA-N 306.366 -0.464 0 40 DBAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(N)=O)C2=O 39575569 TTXJJACTQHUJBC-UHFFFAOYSA-N 311.338 -0.094 0 40 DBAB CN1C[C@@H](NS(=O)(=O)c2cccc(-n3cnnn3)c2)CC1=O 58281546 LDTCKLFMHYMOHA-VIFPVBQESA-N 322.350 -0.829 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@H](n3cccn3)C2)c1=O 69432784 MNZBNJADSRVIDG-LBPRGKRZSA-N 317.349 -0.393 0 40 DBAB C[C@H]1CN(C(=O)CN2CCCNC2=O)C[C@H]1N1CCOCC1 76053754 XEGMHOSWIOCUST-QWHCGFSZSA-N 310.398 -0.419 0 40 DBAB Cc1cn2nnc(C(=O)N3CCC(C(=O)O)CC3)c2c(=O)[nH]1 96033004 WNQWMWQZRHVIGZ-UHFFFAOYSA-N 305.294 -0.337 0 40 DBAB O=C(CCO)N1CC[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 96249724 QMPHOQLSWSPZDX-CHWSQXEVSA-N 306.366 -0.087 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cncs2)C[C@H](C(N)=O)C1 257247277 IYGPOEXDOVLTOT-VIFPVBQESA-N 318.424 -0.678 0 40 DBAB CCOc1ccc(S(=O)(=O)N2CCO[C@@H](C(=O)O)C2)cn1 562968150 XBBNKYCAHYBYIZ-SNVBAGLBSA-N 316.335 -0.046 0 40 DBAB CN(C)CCNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1 5350576 TXIFFTZRBZLGSD-GFCCVEGCSA-N 313.398 -0.144 0 40 DBAB Cn1c(CN2C(=O)N[C@]3(CCSC3)C2=O)cc(=O)n(C)c1=O 40477971 YAMSRLYPPUJKOD-ZDUSSCGKSA-N 324.362 -0.989 0 40 DBAB CC(=O)N1CCN(C(=O)[C@@H](CC(C)C)NS(C)(=O)=O)CC1 44717952 XYAKXUVOFUTMTP-GFCCVEGCSA-N 319.427 -0.359 0 40 DBAB NC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CSCC1=O 64316532 ZOESGJWHSQBIGU-NSHDSACASA-N 305.359 -0.038 0 40 DBAB COC(=O)[C@H](C)NC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C 69483654 YKHHOULVRQBGMO-QMMMGPOBSA-N 306.322 -0.140 0 40 DBAB CCN1CCN(C(=O)[C@H](C)N2CCN(C[C@@H](C)O)CC2)CC1 69697319 PZULIVSWYARSAI-CABCVRRESA-N 312.458 -0.463 0 40 DBAB Cn1nc2c(cc1=O)CN(CCN1C(=O)NC(C)(C)C1=O)CC2 72302380 ZKLTVVHYWCMMIT-UHFFFAOYSA-N 319.365 -0.531 0 40 DBAB C[C@@H]1CN(C(=O)Cn2ncn3nccc3c2=O)C[C@H]1N(C)C 78895548 MDWCYGWIOFVUBU-ZYHUDNBSSA-N 304.354 -0.701 0 40 DBAB NC(=O)[C@@H]1CN(C(=O)c2ccno2)CCN(C2CCOCC2)C1 257244169 IKEOJPRHUUSXGQ-NSHDSACASA-N 322.365 -0.287 0 40 DBAB Cn1c(=O)n(C)c2cc(NC(=O)CCn3cnnn3)ccc21 524732807 OWLQVDWYCNSGDM-UHFFFAOYSA-N 301.310 -0.108 0 40 DBAB CN1C(=O)[C@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@@H]2C1=O 1888843272 UISDCXYVTMGPAI-UWVGGRQHSA-N 319.342 -0.318 0 40 DBAB CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O1 4822015 XHZOUHXBGRSPRW-FNQQPIMXSA-N 307.310 -0.182 0 40 DBAB COC(=O)COC(=O)c1ccc(OC)c(S(N)(=O)=O)c1 22885331 LNLWGQKZDQKYLY-UHFFFAOYSA-N 303.292 -0.328 0 40 DBAB C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)[C@H]1CCCO1 46973197 RBSMKZDLMHGQDD-GHMZBOCLSA-N 305.400 -0.159 0 40 DBAB CC(=O)NCCNC(=O)CN1CCC[C@@H]1Cn1nc(C)nc1C 69444503 GWLWZGSDQKCTMW-CQSZACIVSA-N 322.413 -0.388 0 40 DBAB C[C@@]1(C(N)=O)CN(C(=O)CCn2nnc3ccccc32)CCO1 72379531 UXUACJVLUMNCLD-HNNXBMFYSA-N 317.349 -0.076 0 40 DBAB CN(C)CCNC(=O)COc1ccc(-c2nnn(C)n2)cc1 96223160 GHDXHKAYOHCRCZ-UHFFFAOYSA-N 304.354 -0.066 0 40 DBAB CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(CC(N)=O)C1 257222618 DUANPJUOUJTAGS-VIFPVBQESA-N 300.384 -0.447 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(C(=O)C3CCCC3)C[C@H]2O)CC1 257335611 YLBJLAGKVRMUNR-HUUCEWRRSA-N 309.410 -0.088 0 40 DBAB CCCN(C(=O)CCn1ccccc1=O)[C@@H]1COC[C@@H](O)[C@H]1O 643585340 AEBRENNQRLLINI-IOASZLSFSA-N 324.377 -0.402 0 40 DBAB CCCNC(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O 9649140 JHJKCJOMWYLSMC-UHFFFAOYSA-N 306.322 -0.370 0 40 DBAB Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCN3CCOCC3)nc21 12531735 FAPAGNGVRKFRDI-UHFFFAOYSA-N 308.342 -0.916 0 40 DBAB CS(=O)(=O)NCCNC(=O)c1ccc(S(C)(=O)=O)cc1 12919554 AXDZXONDHPFUMK-UHFFFAOYSA-N 320.392 -0.631 0 40 DBAB CCCn1c(N)c(C(=O)CN2CCC(OC)CC2)c(=O)[nH]c1=O 40477622 BNGAIYULJWMYQG-UHFFFAOYSA-N 324.381 -0.178 0 40 DBAB CC(C)N(CCCNC(=O)c1ccc(=O)[nH]n1)S(C)(=O)=O 40535263 RMYHQXIIXHZFLB-UHFFFAOYSA-N 316.383 -0.440 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccc2c(c1)OCO2 44441026 GYDXAJUVBQDUQX-UHFFFAOYSA-N 317.301 -0.041 0 40 DBAB Cc1nn(C)c(N(C)C)c1CNCCCNS(C)(=O)=O 58392160 CNSCWLHRVWAONE-UHFFFAOYSA-N 303.432 -0.177 0 40 DBAB C[C@H](O)CN1CCC(CNCCCS(=O)(=O)N(C)C)CC1 69877537 XXRNEWQJGYZLQA-ZDUSSCGKSA-N 321.487 -0.050 0 40 DBAB C[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1N1CCOCC1 76053079 VGYYUPZNDDKGRC-DGCLKSJQSA-N 306.366 -0.427 0 40 DBAB O=C(NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O)C1CCCCC1 217344590 XFXCHVGSIXEUSV-NEPJUHHUSA-N 304.412 -0.570 0 40 DBAB Cc1cc(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)no1 253393988 ALLJNYRXHVGKBE-UHFFFAOYSA-N 311.323 -0.590 0 40 DBAB CC(=O)N1CCN(CC(=O)N2CCCCC2)C[C@H](C(N)=O)C1 257344645 ZYDOUMWALONBJA-ZDUSSCGKSA-N 310.398 -0.736 0 40 DBAB CC(=O)NCC(=O)N1CCOC[C@](O)(COc2ccccc2)C1 585269442 UWBYOSYRIMIEHW-INIZCTEOSA-N 322.361 -0.209 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1ccccn1)CCO2 2037984797 OEPUSHSVECNXHT-HNNXBMFYSA-N 305.334 -0.219 0 40 DBAB C[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)O 534405 DYHXAUIGBHUCKI-ZETCQYMHSA-N 301.324 -0.394 0 40 DBAB NC(=O)c1c(NC(=O)C(=O)NCCO)sc2c1CCCC2 6719971 CQFYJAPRYMDOIS-UHFFFAOYSA-N 311.363 -0.227 0 40 DBAB C[C@H]1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C[C@@H](C)O1 17197127 LRBCFMXOLFSSPM-DTORHVGOSA-N 307.354 -0.431 0 40 DBAB COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1 19805494 VEWVVGUOHKZQOI-UHFFFAOYSA-N 300.380 -0.006 0 40 DBAB CN(C)S(=O)(=O)N1CCN(c2cc(Cl)nc(N)n2)CC1 26713970 GVIFEZIEGPNOQY-UHFFFAOYSA-N 320.806 -0.359 0 40 DBAB CN1CC[C@H](C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)CC1=O 78789234 FZNCBPNPXDOSOH-MJBXVCDLSA-N 309.410 -0.088 0 40 DBAB CC(=O)NCC(=O)NC[C@]1(O)CCCN(c2ncccn2)C1 257226040 FIWQSFUHKDRPQM-CQSZACIVSA-N 307.354 -0.940 0 40 DBAB CC(C)NC(=O)[C@@H]1CCc2c(C(=O)N3CC(O)C3)ncn2C1 2055715785 JBPAZFOYJCYZSW-SNVBAGLBSA-N 306.366 -0.213 0 40 DBAB Cc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c(=O)[nH]1 75119101 CTDPCYUPHALQNQ-UHFFFAOYSA-N 313.379 -0.163 0 40 DBAB CCc1n[nH]c([C@H]2CN(C(=O)CCn3cncn3)CCO2)n1 89289753 KQQDASHZBMEZSD-SNVBAGLBSA-N 305.342 -0.051 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2Cc3cncnc3C2)CC1 96025481 NHSUKENHLPLLDG-UHFFFAOYSA-N 310.379 -0.010 0 40 DBAB CN(C)CC(=O)N1CC[C@@]2(CCN(c3cnn(C)c3)C2=O)C1 96159581 TXSRLVJNCYVTEG-OAHLLOKOSA-N 305.382 -0.063 0 40 DBAB CC(=O)NCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1 96197010 OBMHPOYVDTWAPK-UHFFFAOYSA-N 317.353 -0.956 0 40 DBAB COCC(=O)N1CCCn2nnc(Cn3nncc3C)c2C1 96259564 ZQDFFRUHBUBDPF-UHFFFAOYSA-N 305.342 -0.395 0 40 DBAB CC(C)(O)C(C)(C)OB(O)c1cnc(N2CCOCC2)nc1 200310206 PVUUDRIMXPRBRO-UHFFFAOYSA-N 309.175 -0.433 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O 225381097 LTFUXXBEIYRRRW-OLZOCXBDSA-N 307.394 -0.193 0 40 DBAB biogenic,in-vitro COCCN1C(=O)/C(=C\Nc2cnccn2)C(=O)NC1=S 6908272 RJOMUSLGBQNBBN-VURMDHGXSA-N 307.335 -0.338 0 40 DBAB CCOC(=O)CCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 44569744 YGWTUZKFHOHEFE-JTQLQIEISA-N 306.384 -0.273 0 40 DBAB CCOCCN1CCN(CC(=O)N2CCNC2=O)C[C@H]1CC 69698077 QCSUAXJWOTVZPV-CYBMUJFWSA-N 312.414 -0.029 0 40 DBAB CC[C@]1(C)NC(=O)N(NC(=O)CNCCn2cccn2)C1=O 72267820 VARCOEMISNFBER-ZDUSSCGKSA-N 308.342 -0.776 0 40 DBAB NC(=O)CS(=O)(=O)NC(=O)c1cccc2c1OCCO2 96013334 ORKNOXALRQWNFW-UHFFFAOYSA-N 300.292 -0.997 0 40 DBAB CC(=O)NCC(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 96185078 SVGVXGCATMDXDC-ZNMIVQPWSA-N 319.361 -0.040 0 40 DBAB CS(=O)(=O)N1C[C@H]2OC[C@@H](CC(=O)N3CCCCO3)[C@H]2C1 96218911 LFRJPAZLGWZPCB-IJLUTSLNSA-N 318.395 -0.163 0 40 DBAB CN1CCN(C)C2(CCN(C(=O)c3cnccn3)CC2)C1=O 96230023 JXIYHPXLBOKGPC-UHFFFAOYSA-N 303.366 -0.145 0 40 DBAB CC(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3CCO)C1 97199791 PZMOBYXEGLLMNP-LLVKDONJSA-N 304.354 -0.077 0 40 DBAB C[C@@]1(O)CCN(C(=O)c2ccon2)C[C@H]1n1ccc(O)nc1=O 257300004 RSNFTMGFKFZPPJ-QMTHXVAHSA-N 320.305 -0.225 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cnccn2)C1 257307038 SWYWOICHNKLERP-NSHDSACASA-N 305.338 -0.857 0 40 DBAB Nc1ncnc2cc3c(cc12)ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5389680 SPJSEZDBZALDCW-FMCLSXCISA-N 317.305 -0.827 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCN(c2ncccn2)CC1 32899931 XAQFTFMJYAXTTK-UHFFFAOYSA-N 313.383 -0.824 0 40 DBAB CNC(=O)NC(=O)[C@H](C)OC(=O)CCNC(=O)c1ccncc1 32922134 WLYDVKJMNGEEQL-VIFPVBQESA-N 322.321 -0.411 0 40 DBAB C[C@H]1CCCN(C(=O)CN2CCN(S(C)(=O)=O)CC2)C1 40468931 CHOTWSZJPGZKCQ-LBPRGKRZSA-N 303.428 -0.178 0 40 DBAB OC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O 66087551 CZCGQTDVGUBQKO-CKIKVBCHSA-N 303.742 -0.771 0 40 DBAB O[C@@H](CN1CCO[C@@H](CNc2cccnn2)C1)Cn1cccn1 78893510 QBJJCKWZUMRCKY-KBPBESRZSA-N 318.381 -0.153 0 40 DBAB Cn1ccnc1CN1CCCN(CCNS(C)(=O)=O)CC1 95393123 DTRSDNQWKRRMEI-UHFFFAOYSA-N 315.443 -0.523 0 40 DBAB COC(=O)C(=O)[C@@H]1CCc2c(C(=O)OC)nc3nnc(N)n3c21 104247148 DVNBICYCNKXKAQ-ZCFIWIBFSA-N 319.277 -0.735 0 40 DBAB COCCCNC(=O)[C@H](C)N1CCN(C[C@H](C)O)[C@H](C)C1 106906585 GKBCBXZGLFSDFR-RDBSUJKOSA-N 301.431 -0.086 0 40 DBAB Cc1nn(C)cc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257270746 MVMXLIKIPDOCTE-OAHLLOKOSA-N 308.382 -0.362 0 40 DBAB COC(=O)[C@@H](CO)NC(=O)CNC(=O)OCc1ccccc1 5605795 PPBRRMUWAUCUAY-LLVKDONJSA-N 310.306 -0.437 0 40 DBAB CCOC(=O)c1nc2c(=O)[nH]c(N3CCCC3)nc2[nH]c1=O 5728093 PYWTZQYGZCQZQT-UHFFFAOYSA-N 305.294 -0.217 0 40 DBAB NS(=O)(=O)c1ccc(CCN[C@H]2CCS(=O)(=O)C2)cc1 40177494 WEELAFSLHDKULH-NSHDSACASA-N 318.420 -0.347 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1 41127809 CUOBJMIHMJSESF-LLVKDONJSA-N 316.317 -0.163 0 40 DBAB COCCN1CCN(CCCS(=O)(=O)N(C)C)C[C@@H]1C 69972524 KHCRNUMAQDMQJA-ZDUSSCGKSA-N 307.460 -0.080 0 40 DBAB CN(C)C(=O)CN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 71283169 GEEAPLINQLHLHB-NEPJUHHUSA-N 311.382 -0.424 0 40 DBAB Cc1nnnn1-c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 79478290 KMODCSOTJJIXDC-LLVKDONJSA-N 321.362 -0.112 0 40 DBAB CN1CCN(Cc2cnc(N(C)C)nc2)C[C@@H](C(=O)N(C)C)C1 257286418 PLNLYDFOFFIXAW-AWEZNQCLSA-N 320.441 -0.006 0 40 DBAB O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3csnn3)C[C@H]12 1565552565 ZRWXWZQTICGAES-IONNQARKSA-N 307.335 -0.357 0 40 DBAB COc1nc(OC)nc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889124897 JDSCPQQBVZZXIL-SNVBAGLBSA-N 323.353 -0.284 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1C 4892640 FIERZJTVSJNKHH-QRTUWBSPSA-N 311.334 -0.682 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)NCCCO)ccc1OC 8475978 HZMMZISZKWLOLY-UHFFFAOYSA-N 302.352 -0.285 0 40 DBAB CN(C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 30848240 CKEHLVHJINWCGV-LLVKDONJSA-N 306.432 -0.817 0 40 DBAB CN(CC(=O)N1CCNC1=O)Cc1nc2ccccc2c(=O)[nH]1 36389606 LSVHXRLUXZSRQM-UHFFFAOYSA-N 315.333 -0.093 0 40 DBAB Cc1cn2c(O)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3nc2n1 43771699 LRWCNVINYHQGIE-DJLDLDEBSA-N 305.294 -0.266 0 40 DBAB Cc1nn(CCO)cc1CN1CCN[C@H](C(=O)N2CCCC2)C1 72120830 JIDSYEUXTYMKSP-HNNXBMFYSA-N 321.425 -0.420 0 40 DBAB Cc1ccc(C(=O)NCCCN(C)S(C)(=O)=O)c(=O)[nH]1 75118671 BYADPLZRVZTEGD-UHFFFAOYSA-N 301.368 -0.305 0 40 DBAB O=C(O)COc1ccccc1CN1C[C@@H]2NC(=O)CO[C@H]2C1 257216840 CWHWJLHAALESLH-AAEUAGOBSA-N 306.318 -0.151 0 40 DBAB CCc1nccn1CC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257280296 OKIJVKDPLDNPAK-XJKCOSOUSA-N 322.409 -0.214 0 40 DBAB NCCC(=O)N1CCC[C@]2(CC1)Cc1c(N)nc(N)nc1O2 257291767 QINUAOQQXDKVJJ-AWEZNQCLSA-N 306.370 -0.324 0 40 DBAB CS(=O)(=O)N(CC(=O)NCCCO)Cc1ccccc1 409102130 CRMFFTVRJOIUBJ-UHFFFAOYSA-N 300.380 -0.053 0 40 DBAB CN1C2(CCC2)COC[C@]1(CO)CNS(=O)(=O)N1CCC1 528479611 AIKGYKKFXYVPFI-CYBMUJFWSA-N 319.427 -0.858 0 40 DBAB CS(=O)(=O)N1CCC2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 1565551869 TZOCHDORPJCYDL-URLYPYJESA-N 300.380 -0.627 0 40 DBAB O=C1NC(=O)C2C(=O)NC(=O)C1C2(c1ccccc1)c1cc[nH]c1 1624722 TWHFTNITACZCCD-UHFFFAOYSA-N 323.308 -0.154 0 40 DBAB COC[C@H](C)NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 10368084 MNEWHOKKJMIPBX-JTQLQIEISA-N 307.416 -0.344 0 40 DBAB Cn1c(=O)ccn(CC(=O)NC[C@@H]2Cc3ccccc3O2)c1=O 31117241 RBGTXRGMZHZGGV-LBPRGKRZSA-N 315.329 -0.333 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCC[C@H]1Cn1cccn1 71866421 VCTXWQDIYHIFPI-NSHDSACASA-N 300.384 -0.187 0 40 DBAB CC[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1N1CCOCC1 84736072 PUINBMCFYHYYLD-TZMCWYRMSA-N 320.393 -0.037 0 40 DBAB Cc1cc(C)c(S(=O)(=O)NN)cc1N(C)S(C)(=O)=O 95117043 RWAXHUZATREUGJ-UHFFFAOYSA-N 307.397 -0.149 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)c1 100927019 AVFRBVPLNNJIIL-JIQZXMICSA-N 317.297 -0.138 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@@H](Oc2cnccn2)C1 225795172 GIMAWAAMFXZWNN-LLVKDONJSA-N 301.306 -0.287 0 40 DBAB C[C@@]1(O)CN(Cc2ncc[nH]2)CC[C@H]1n1ccc(O)nc1=O 257343644 ZTWJREDBQFSQTB-QMTHXVAHSA-N 305.338 -0.130 0 40 DBAB O=C(COc1ccccc1Cl)N[C@@H]1COC[C@@H](O)[C@H]1O 585284318 HEKXVGXAQMNQCA-BREBYQMCSA-N 301.726 -0.044 0 40 DBAB O=C(CCc1ccco1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586181 DUAMLMKVSMPRBA-FMKPAKJESA-N 324.377 -0.523 0 40 DBAB O=C1NCCC[C@H]1N1CCO[C@@H](C(=O)N2CCSCC2)C1 1889098179 RLHLLRVNHJKBHJ-VXGBXAGGSA-N 313.423 -0.459 0 40 DBAB CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O 3956712 SKOZFDIGKDPQBO-QRTUWBSPSA-N 311.334 -0.853 0 40 DBAB biogenic,in-vitro COCCNS(=O)(=O)CCNC(=O)c1ccc(OC)cc1 4940962 DMFOAGQYTJZFEU-UHFFFAOYSA-N 316.379 -0.009 0 40 DBAB Cc1n[n+]2c(C(=O)N3CCN(C)CC3)c(C)[nH]n2c1[N+](=O)[O-] 6417356 HGNKRBVMOYXRHQ-UHFFFAOYSA-O 308.322 -0.839 0 40 DBAB O=CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13669680 UYPBHUVBAHMUOI-UHFFFAOYSA-N 312.347 -0.080 0 40 DBAB C[C@H]1CN(CC(=O)N2CCN(c3ncccn3)CC2)CCO1 40479501 PJPKDQPRHVWUKE-ZDUSSCGKSA-N 305.382 -0.154 0 40 DBAB C[C@@H]1CCCCN1C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 49890284 RPCZCMSBMWOTCN-SNVBAGLBSA-N 319.365 -0.165 0 40 DBAB COc1ccccc1C(C)(C)CNC(=O)NC(C(N)=O)C(N)=O 71842087 PJPMHLRVODVAGY-UHFFFAOYSA-N 322.365 -0.389 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CC(=O)NCC3CC3)C[C@H]2C)CC1 76055375 ISZASZLRQNJZPR-CJNGLKHVSA-N 322.453 -0.003 0 40 DBAB CCC(=O)NCCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 217349337 NMCDXDYZNBKDHD-VIFPVBQESA-N 312.413 -0.991 0 40 DBAB COCCN1C(=O)CO[C@H]2CCN(CC(=O)N(C)C)CC[C@@H]21 257239508 HPPVLAHBILKTIR-STQMWFEESA-N 313.398 -0.587 0 40 DBAB Cn1cc(N2CC[C@H](N3C(=O)[C@@H]4CCCN4C3=O)C2=O)cn1 272068326 DBWTUWJGURCDRK-QWRGUYRKSA-N 303.322 -0.048 0 40 DBAB O=C(NCCn1nc(C2CC2)ccc1=O)c1cnc(O)nc1O 585149943 JHILPZFVODMSCB-UHFFFAOYSA-N 317.305 -0.248 0 40 DBAB CC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 5977555 QRXBACILKXKZHO-ATRFCDNQSA-N 301.368 -0.645 0 40 DBAB in-vitro Cn1c(=O)c2c(nc(NN)n2Cc2ccccc2F)n(C)c1=O 62720501 XDAUZEONPHNILL-UHFFFAOYSA-N 318.312 -0.093 0 40 DBAB CC(=O)NCCNC(=O)CN1CCC[C@H](Cn2cncn2)C1 71875092 VYDPTSXAIMTGMP-ZDUSSCGKSA-N 308.386 -0.758 0 40 DBAB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)C(=O)O 218132730 LDSCKAFOWJVKAX-DMDPSCGWSA-N 313.331 -0.045 0 40 DBAB CCc1cc(C(=O)N2CCN(C(C)=O)C[C@H](C(N)=O)C2)on1 257286427 PLODYTKGINNFOU-JTQLQIEISA-N 308.338 -0.357 0 40 DBAB Cn1ccnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)c1=O 278860623 LYOCHRVTVLIYFT-JTQLQIEISA-N 312.395 -0.169 0 40 DBAB O=C(NCCO)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 408975520 LKOOCOMLJOKXBS-UHFFFAOYSA-N 312.285 -0.001 0 40 DBAB COC(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1 12761842 YWVFNFASZXGLJS-UHFFFAOYSA-N 317.301 -0.360 0 40 DBAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCCN1CCOCC1 20622201 GHSROEDGYGVBIP-UHFFFAOYSA-N 316.361 -0.086 0 40 DBAB CN(C)C(=O)CN1CCCN(Cc2nnnn2C2CC2)CC1 24678183 PSEVLTOPMBHGFZ-UHFFFAOYSA-N 307.402 -0.396 0 40 DBAB CCC(=O)N1CCC[C@@H](C(=O)Nc2cn(C)c(=O)n(C)c2=O)C1 72292721 ZDCHPPULSIPPJF-SNVBAGLBSA-N 322.365 -0.329 0 40 DBAB CC(=O)N1CCOC[C@]2(CN(Cc3nccn3C)CCO2)C1 96229532 GUNPSLHNINONPK-HNNXBMFYSA-N 308.382 -0.130 0 40 DBAB NC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCOCC1 257318475 VOCFBONAHIROKN-KBXIAJHMSA-N 321.377 -0.064 0 40 DBAB CNC(=O)[C@@]1(CCCc2cnccn2)CCCN1CC(N)=O 257335271 YJKUHVXYNUFNPS-OAHLLOKOSA-N 305.382 -0.135 0 40 DBAB Cc1nccn1[C@@H]1[C@@H](O)[C@H](NC(=O)NC(C)C)[C@H]2CO[C@@H]1O2 952844952 WFDDROUELWXAOP-NJMOYASZSA-N 310.354 -0.075 0 40 DBAB biogenic,in-vitro CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)c3ncn(C)n3)C[C@@H]2C1 1614934419 PGNRKVBGQDZSDK-SDDRHHMPSA-N 321.381 -0.230 0 40 DBAB N=C(N)NCCC[C@@H](NS(=O)(=O)c1ccccc1)C(N)=O 5604159 RDMCUKXYLHILOK-SNVBAGLBSA-N 313.383 -0.918 0 40 DBAB Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 8716935 LQHZIQCRBXLDEE-UHFFFAOYSA-N 308.356 -0.174 0 40 DBAB C[C@H]1NC(=S)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 15569487 JKIHBXMUMLLNLE-MRVPVSSYSA-N 313.404 -0.018 0 40 DBAB CC[C@@H](C)NC(=O)CS(=O)(=O)Cc1nnnn1C1CC1 36396385 VXPDXWUEMXWSQE-MRVPVSSYSA-N 301.372 -0.163 0 40 DBAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3nnnn3C3CC3)C2)C1=O 84597431 ZKQFVTYRQOYALF-CQSZACIVSA-N 319.369 -0.087 0 40 DBAB CCOC(=O)C1=NN[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H]12 100126755 KDPMFTILWZCHHL-RNFRBKRXSA-N 311.294 -0.203 0 40 DBAB O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cncnc1 257330106 XMWBRTNCCXRCIV-MGPQQGTHSA-N 306.366 -0.179 0 40 DBAB CC(=O)N1CCN(C(=O)Cn2cccn2)C[C@@H]1C(=O)N(C)C 257330389 XODWTLGMJDQPCV-GFCCVEGCSA-N 307.354 -0.969 0 40 DBAB COCC(=O)N1CC2(CCN(CC(N)=O)CC2)C[C@@]1(C)CO 257341900 ZMJKWKJIGFRFDV-AWEZNQCLSA-N 313.398 -0.816 0 40 DBAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(N)=O 5039157 IDDVIBSKMOMCFQ-ZCFIWIBFSA-N 302.308 -0.627 0 40 DBAB COCCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1 6332981 STCYWFWTSWGAIS-UHFFFAOYSA-N 317.436 -0.013 0 40 DBAB Cc1nn(C)cc1S(=O)(=O)NCCCN1CCOCC1 23135417 MUILBVIVSCPQAE-UHFFFAOYSA-N 302.400 -0.271 0 40 DBAB COC(=O)[C@H](CO)NS(=O)(=O)c1ccc2c(c1)CCO2 36818050 HGDHCMORDXPLEU-JTQLQIEISA-N 301.320 -0.566 0 40 DBAB C[C@@H](Cn1cccn1)NC(=O)N1CCN(S(C)(=O)=O)CC1 46465432 FYFFABYLJFBLFU-NSHDSACASA-N 315.399 -0.442 0 40 DBAB CN[C@@H]1CCCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)C1 53202932 PWLJQTNPWAYNNN-SECBINFHSA-N 300.384 -0.504 0 40 DBAB Cn1c(CN2CCO[C@@H](Cn3cccn3)C2)cc(=O)n(C)c1=O 69391977 JISTWLTXIJILCI-CYBMUJFWSA-N 319.365 -0.819 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1O 257218737 DEGOZSVMVOGNEB-GHMZBOCLSA-N 302.327 -0.440 0 40 DBAB Cc1ccc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)s1 257298165 RKLHZNKAEAAGMD-RKDXNWHRSA-N 304.393 -0.209 0 40 DBAB CCOC(=O)C1(C(=O)OCC)COC(=O)[C@](O)(CC)[C@H]1O 1717225 ASUADFKBMVMBMW-SDBXPKJASA-N 304.295 -0.842 0 40 DBAB Nc1nonc1C(=O)NCCNCc1ccc2c(c1)OCO2 4998045 SHZQZQMDQYDGKS-UHFFFAOYSA-N 305.294 -0.100 0 40 DBAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@H]1NC=O 6126694 SEOUOOVGJTUWCA-ZLCQRPCESA-N 309.318 -0.053 0 40 DBAB C[S@](=O)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 12187908 YBAFPXOGFOEULU-LJQANCHMSA-N 318.376 -0.326 0 40 DBAB Cc1ccc2[nH]c(C)c(CC(=O)NC(C(N)=O)C(N)=O)c2c1 24752443 WGGLXMRBURZUAU-UHFFFAOYSA-N 302.334 -0.217 0 40 DBAB COC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 36533059 CCKAUXJBOBDHLB-RYUDHWBXSA-N 308.334 -0.223 0 40 DBAB Nc1nc(Cl)cc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 40810692 LIDWXUGNGGWNEU-SDFZTHMVSA-N 300.702 -0.722 0 40 DBAB CCNC(=O)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)CC)CC1 52114771 AQBHSOIGFAQBRV-SNVBAGLBSA-N 320.415 -0.812 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)CNC(N)=O)CC2)n1 69778407 HDIDHRMKTCMABM-UHFFFAOYSA-N 308.342 -0.808 0 40 DBAB COCCN1CC[C@@H](NC(=O)C(=O)Nc2cccnc2OC)C1 71920366 SUIJKROQSMQCMF-LLVKDONJSA-N 322.365 -0.134 0 40 DBAB Oc1ncc(CN2CC[C@](O)(CN3CCOCC3)C2)c(O)n1 257277910 OAAGLXHMKGBPKI-AWEZNQCLSA-N 310.354 -0.843 0 40 DBAB COc1ccc(OCC(=O)N2C[C@@H](O)[C@H](NC(C)=O)C2)cc1 257331039 XRDUQJBDFPWQCL-ZIAGYGMSSA-N 308.334 -0.218 0 40 DBAB Cc1ccc(C)c(-n2cnc(=O)n2CC(=O)NCC(=O)O)c1 567676511 QRRYSNKSLZGKHO-UHFFFAOYSA-N 304.306 -0.148 0 40 DBAB O=C(Cn1nnc2ccccc2c1=O)N[C@H]1C=CS(=O)(=O)C1 12408971 IQXMDYSUKKZFMC-VIFPVBQESA-N 320.330 -0.782 0 40 DBAB C[C@@H]1COCCN1CC(=O)N1CCN(c2ncccn2)CC1 44914236 UAJPGTUPDXCSIR-CYBMUJFWSA-N 305.382 -0.154 0 40 DBAB O=C1CCC(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)=NN1 44916347 GLSYIFKUOOTKHR-DGCLKSJQSA-N 324.381 -0.894 0 40 DBAB Cc1cnn(C[C@@H](C)NCC(=O)N[C@H]2CCCCNC2=O)c1 69510953 FTEFFQUBAMOBHX-OLZOCXBDSA-N 307.398 -0.045 0 40 DBAB Cn1ncc2c(N3CCN([C@@H]4CCOC4=O)CC3)ncnc21 95947360 IAMBTSIHYZWMES-LLVKDONJSA-N 302.338 -0.199 0 40 DBAB O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCO 96114890 LUYNVHQRIOEPNT-LBPRGKRZSA-N 305.334 -0.352 0 40 DBAB biogenic Cn1cnc(C(=O)NC[C@@]2(O)CCN(c3ncccn3)C2)c1 257341246 ZJNHBTZGIDGJLL-AWEZNQCLSA-N 302.338 -0.419 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1nccn1C)CCO2 2037985157 ZJINPBXXHKEBTO-AWEZNQCLSA-N 308.338 -0.880 0 40 DBAB CCCn1nnnc1CN1CCN([C@H](C)C(=O)NC2CC2)CC1 24243634 WELLVGJIZHYCTC-GFCCVEGCSA-N 321.429 -0.132 0 40 DBAB COc1ccc(C)cc1[C@H](C)NC(=O)NC(C(N)=O)C(N)=O 29332407 JKMUKLKVRPGKKB-QMMMGPOBSA-N 308.338 -0.297 0 40 DBAB CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1sc(=O)[nH]c1C 37926732 LJJJKDUOOXSFCN-ZETCQYMHSA-N 305.381 -0.356 0 40 DBAB NC(=O)N1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2 96158975 DXPRNENDCRAAJF-UHFFFAOYSA-N 305.338 -0.138 0 40 DBAB CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1 96183158 OWDZESONITWPPQ-NWDGAFQWSA-N 314.411 -0.096 0 40 DBAB O=CN1CCN(c2c(NCc3ccncc3)c(=O)c2=O)CC1 101696689 UXUVEHIRBQBLRR-UHFFFAOYSA-N 300.318 -0.432 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCn2ccc(C)n2)C1 257206156 BCCCAKJNSWMSEH-CYBMUJFWSA-N 307.398 -0.282 0 40 DBAB CC(=O)N1CCO[C@](C)(C(=O)NCCCN2CCCC2=O)C1 257337060 YRFIBTVVNRUGOJ-HNNXBMFYSA-N 311.382 -0.248 0 40 DBAB O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ncnc2[nH]cnc12 575424703 VSODPFLJNBNFEM-SSDOTTSWSA-N 310.339 -0.091 0 40 DBAB Cn1cc(S(=O)(=O)NC[C@]2(OCCO)CCSC2)cn1 1565520013 BQRNEVBVWUFXCE-LLVKDONJSA-N 321.424 -0.417 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C)O[C@@H](CO)[C@@H](O)[C@H]1O 4892644 FIERZJTVSJNKHH-SBJFKYEJSA-N 311.334 -0.682 0 40 DBAB COC(CNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1)OC 5352649 AHHIRDIRERBISM-JTQLQIEISA-N 316.354 -0.477 0 40 DBAB Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1-n1cnnn1 32817893 MNLGSVWYYFECRX-LLVKDONJSA-N 321.362 -0.112 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2C(N)=O)CC1 44647292 RWECSOASYSBRSV-JTQLQIEISA-N 303.384 -0.866 0 40 DBAB CC(=O)NCC(=O)N1CC[C@H](Oc2cncc(N(C)C)n2)C1 225404227 LDCPHRQQIKVRMO-NSHDSACASA-N 307.354 -0.342 0 40 DBAB COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1 225515582 XCRWJUTWCPRWQG-PRSHDEELSA-N 316.398 -0.577 0 40 DBAB biogenic,in-vitro Cc1nc2ccc(N3CCC4(CC3)NC(=O)N(C)C4=O)nn2n1 225542280 TYCRIURAVBOFOM-UHFFFAOYSA-N 315.337 -0.047 0 40 DBAB CNC(=O)CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)O)cc2)C1 257212808 CFAJGZYBFJAKQZ-CHWSQXEVSA-N 308.334 -0.516 0 40 DBAB CC(C)N(C)CC(=O)N1CCOC[C@]2(CN(C)C(=O)CO2)C1 1565553503 BBODBDLIGMNXCH-HNNXBMFYSA-N 313.398 -0.587 0 40 DBAB CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N(C)C)nn1 8299148 VTTLJHWCIXQFCX-BNOWGMLFSA-N 306.414 -0.204 0 40 DBAB biogenic,in-vitro Cc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)nc(N)n1 43533236 IGXGMIAGXUHZSD-UHFFFAOYSA-N 320.397 -0.652 0 40 DBAB C[C@@]1(C(=O)O)CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C1 62913952 CPAQRILIAFMWJM-GXFFZTMASA-N 318.395 -0.019 0 40 DBAB CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1CCc2nc(C)cn2C1 72277459 GOTLKSPHVZCSSB-NWDGAFQWSA-N 321.381 -0.607 0 40 DBAB CCS(=O)(=O)NCCN1CCO[C@H](c2nc(C)n[nH]2)C1 78892417 VHUPBCFESRZCFD-JTQLQIEISA-N 303.388 -0.574 0 40 DBAB CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]1O2 96100677 YLNNLAUMKNKXRD-ADEWGFFLSA-N 311.363 -0.394 0 40 DBAB Cn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21 96185868 AADSYJREYWGCFP-GVXVVHGQSA-N 314.411 -0.299 0 40 DBAB CC(=O)NCC(=O)N1CCOC[C@H](Cc2cc(O)ncn2)C1 257203750 ARMQQCLPDBQGGC-LLVKDONJSA-N 308.338 -0.664 0 40 DBAB CC(=O)N1CCN(C(=O)c2n[nH]c3c2CCCC3)C[C@H]1C(N)=O 257210972 BWXMELYOJYEOHF-LBPRGKRZSA-N 319.365 -0.553 0 40 DBAB CN(C)CCN1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565546426 AXJIZOGHRDQROM-POQQGIQPSA-N 307.394 -0.643 0 40 DBAB COCCN1CCO[C@H]2CN(C(=O)Cc3ccn(C)n3)C[C@H]21 1565546784 AGONXKZISJPQKD-KGLIPLIRSA-N 308.382 -0.479 0 40 DBAB Cc1noc(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 1848356471 XRIODBVZNVMMMX-ZIAGYGMSSA-N 309.366 -0.262 0 40 DBAB COC(=O)CNC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O 40268773 OZQWFKWSZSPXLJ-UHFFFAOYSA-N 319.321 -0.665 0 40 DBAB Cc1cn2nnc(C(=O)N3CCC4(CC3)OCCO4)c2c(=O)[nH]1 206634308 CPRXQXYQNRDFHA-UHFFFAOYSA-N 319.321 -0.295 0 40 DBAB Cc1nccc([C@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 257207179 BGRIDVBEFKKNOY-LLVKDONJSA-N 314.367 -0.766 0 40 DBAB COCCO[C@H]1CCCN(C(=O)[C@H](C)NS(C)(=O)=O)C1 330398700 QKCVZTDNWKSNPU-QWRGUYRKSA-N 308.400 -0.422 0 40 DBAB CCSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4791936 SXDRPWJMWHDCLL-UKHPNBTGSA-N 312.351 -0.450 0 40 DBAB CS(=O)(=O)NCCNS(=O)(=O)c1cccc2nonc12 12389614 KEQXJPZPXOFWEL-UHFFFAOYSA-N 320.352 -0.950 0 40 DBAB COc1ccc(CNC(=O)C[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)cc1 15675219 RHYRFUQISHHQQC-MYZSUADSSA-N 310.350 -0.851 0 40 DBAB biogenic,in-vitro COC(=O)CNC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 30693625 ADXJZAXSGAQOGJ-UHFFFAOYSA-N 311.338 -0.128 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O 38599860 OIXDAEIOQFFRMF-DXUDUQDWSA-N 309.318 -0.317 0 40 DBAB in-vitro C[C@@H]1CN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)C[C@@H](C)O1 40505744 LLISRCQWRFLPRV-RKDXNWHRSA-N 318.333 -0.129 0 40 DBAB CC(C)N1C(=O)N[C@@]2(CCN(CC(=O)NCC3CC3)C2)C1=O 84597315 YDFCDSDMALEFBL-OAHLLOKOSA-N 308.382 -0.083 0 40 DBAB Cn1c(CS(=O)(=O)C[C@@H]2CCCO2)cc(=O)n(C)c1=O 89741053 VRGZWHCYCRJKGC-JTQLQIEISA-N 302.352 -0.822 0 40 DBAB Cc1cc(O)nc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n1 257210467 BUSOZSHCACLDRA-VIFPVBQESA-N 302.356 -0.330 0 40 DBAB CCO[C@@H]1O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4188259 GSAINKDJWMWPIU-FAIOVJRESA-N 323.309 -0.598 0 40 DBAB biogenic,in-vitro C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(N)=O 12749842 XOWFOLVQPAPWMD-SSDOTTSWSA-N 306.365 -0.167 0 40 DBAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCOCC3)cnc21 29511320 WBEVNYFTULJOSQ-UHFFFAOYSA-N 318.333 -0.033 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)Cn2cccn2)C1 69350241 VWRHDKZCUDJZKB-LLVKDONJSA-N 300.384 -0.329 0 40 DBAB CC(=O)N1CCN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1C(N)=O 257210971 BWXMELYOJYEOHF-GFCCVEGCSA-N 319.365 -0.553 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)CCc3cccnc3)C[C@H]2O)CC1 257301288 RXUCSXWCOLGEBU-HZPDHXFCSA-N 318.421 -0.167 0 40 DBAB CC(C)N(C)C(=O)C1=NO[C@]2(CCCN(C[C@@H](O)CO)C2)C1 585101098 DIFCDSXQCXXEKN-IUODEOHRSA-N 313.398 -0.183 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](O)[C@H]4O)cc1 5569558 SILMRXCWZDWYNF-XALSLBCYSA-N 317.297 -0.138 0 40 DBAB NS(=O)(=O)c1ccc(CNc2ccc3nnnn3n2)s1 14068250 KPMXKUIQEYHWHA-UHFFFAOYSA-N 311.352 -0.160 0 40 DBAB C[C@@H](CO)NC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C 40540777 CPNSJEBGMFYHMQ-ZETCQYMHSA-N 307.310 -0.866 0 40 DBAB CCCN(CCO)CC(=O)NCC(C)(C)N1CCOCC1 53094495 VLGXVUCKDSMSLR-UHFFFAOYSA-N 301.431 -0.082 0 40 DBAB Cc1nnc2ccc(N3CCN(CC(=O)NC4CC4)CC3)nn12 69376579 DCRUCQQVUNQHFF-UHFFFAOYSA-N 315.381 -0.167 0 40 DBAB CC[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1C[C@@H](C)O 72279739 CAZZQLWPBIYFPP-OLZOCXBDSA-N 324.425 -0.639 0 40 DBAB CN1CCC(NC(=O)[C@H]2CN(c3cncnc3)CCO2)CC1 72366512 IPCNZGVMOFHBKE-CQSZACIVSA-N 305.382 -0.108 0 40 DBAB O=C(NCCCCCO)C(=O)NCCCN1CCOCC1 170369965 ODURHSOAQZFQPD-UHFFFAOYSA-N 301.387 -0.896 0 40 DBAB COC(=O)c1cn(NC(=O)c2cc[nH]n2)cc2c(O)nnc1-2 524733547 VMQIBCKQTUWBJW-UHFFFAOYSA-N 302.250 -0.018 0 40 DBAB CS(=O)(=O)NCc1noc2c1C[C@H](NS(C)(=O)=O)CC2 2055731736 QLGMYQMOJZRJGF-SSDOTTSWSA-N 323.396 -0.870 0 40 DBAB CC(=O)N[C@H]1[C@H](Oc2ccccc2C)O[C@@H](CO)[C@@H](O)[C@H]1O 4892641 FIERZJTVSJNKHH-VYDRJRHOSA-N 311.334 -0.682 0 40 DBAB CCOCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 8134954 OTDBFYNOEICHPX-UHFFFAOYSA-N 310.310 -0.987 0 40 DBAB O=C(Cn1nc(N2CCOCC2)ccc1=O)NCc1ccco1 61718632 RACVLDORZPKHEB-UHFFFAOYSA-N 318.333 -0.011 0 40 DBAB COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)[C@@H]1CCC(=O)O1 84456840 GGVHQYIIRIERJU-UWVGGRQHSA-N 315.322 -0.061 0 40 DBAB COCc1nc2n(n1)C[C@H](NS(=O)(=O)c1cnc[nH]1)CC2 329806495 NYSPICYSNFIDDE-MRVPVSSYSA-N 312.355 -0.559 0 40 DBAB CN(C(=O)c1cn(C)cn1)C1CN(c2ccc3nncn3n2)C1 1565523537 SALKLEVRVYWYBW-UHFFFAOYSA-N 312.337 -0.181 0 40 DBAB CSc1nc(N)nc2c1ncn2CCN(CCO)CCO 1644017 UEMMRCXVJTZSHS-UHFFFAOYSA-N 312.399 -0.583 0 40 DBAB COC(=O)c1cc(NC(=O)C(=O)NCCN(C)C)ccc1O 40288330 RQOUSUJCAPONAC-UHFFFAOYSA-N 309.322 -0.205 0 40 DBAB CN(C)C(=O)Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12 72348089 QCATVHKWZBQLNP-UHFFFAOYSA-N 312.333 -0.298 0 40 DBAB CN(C)CCN1CCO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21 96054309 FIXSWEOPPRNDNE-KGLIPLIRSA-N 305.382 -0.437 0 40 DBAB COCC(=O)N1CCCn2nnc(COCCN(C)C)c2C1 96084348 ZEABWMHVCDBLOL-UHFFFAOYSA-N 311.386 -0.265 0 40 DBAB CCS(=O)(=O)NCC(=O)N1CCN(c2ncccn2)CC1 243446099 NERBNIFYTSNWCY-UHFFFAOYSA-N 313.383 -0.936 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)CCc3ccnn3C)C[C@H]2O)CC1 257246028 ISCVURCMOADJTI-HUUCEWRRSA-N 321.425 -0.828 0 40 DBAB C[C@@]1(NC(=O)Nc2cnc(O)nc2O)CCS(=O)(=O)C1 575421362 PGGIGBLMAKPCTM-SNVBAGLBSA-N 302.312 -0.414 0 40 DBAB COCC(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CCO2)C1 585093710 ZIBOBMYAUDGJAW-LLVKDONJSA-N 300.355 -0.502 0 40 DBAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCO)cc1 6545237 CRIJWBWWXTXCGR-UHFFFAOYSA-N 316.379 -0.186 0 40 DBAB CC(=O)N1CCC(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 44457126 VMGQWCOZUSYBNB-LLVKDONJSA-N 302.396 -0.204 0 40 DBAB O=C(O)c1ccc(S(=O)(=O)N2CCNC[C@H](O)C2)cc1 97570736 GDAITFVMDGXVHU-JTQLQIEISA-N 300.336 -0.660 0 40 DBAB O=C(c1ccc2c(c1)OCO2)N1CC(N2C(=O)CNC2=O)C1 240178594 ZBWFQWSJQZXTBA-UHFFFAOYSA-N 303.274 -0.209 0 40 DBAB Cn1c2c(ccc1=O)C[C@H](NC(=O)CCS(C)(=O)=O)CC2 1614935632 UBQCTMVXZWGPHG-LLVKDONJSA-N 312.391 -0.207 0 40 DBAB CN(C)C(=O)C1(n2cccn2)CCN(S(C)(=O)=O)CC1 2055772731 VMLNOVYPPWJXGZ-UHFFFAOYSA-N 300.384 -0.278 0 40 DBAB Cc1ccc(NC(=O)CCC(=O)N(CC(N)=O)CC(N)=O)cc1 2911112 XJHJQNRLRMIEOO-UHFFFAOYSA-N 320.349 -0.487 0 40 DBAB CN1C(=O)NC2(CCN(S(=O)(=O)c3cccnc3)CC2)C1=O 8769403 UWGMZSZELPHXAB-UHFFFAOYSA-N 324.362 -0.214 0 40 DBAB CC[C@H](C)[C@H](C[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 31167802 ZTBNLEYFQBESKP-JTKNTLBKSA-N 322.354 -0.918 0 40 DBAB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)N2CCC(C(N)=O)CC2)C[C@@H](C)O1 32895356 LGTHTRWXCCHEHJ-AOOOYVTPSA-N 305.400 -0.462 0 40 DBAB O=C(NC[C@H]1CCOC1)C1=CC=CN2CCS(=O)(=O)N=C12 41369648 NMGYKNCFWNKGJC-SNVBAGLBSA-N 311.363 -0.363 0 40 DBAB CNC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1 57945976 YNJQWEGBZHSHBA-AWEZNQCLSA-N 307.394 -0.210 0 40 DBAB CN(CC(N)=O)C(=O)[C@@H]1CS[C@]2(C)CSCC(=O)N12 71822617 ZJJRQDCQHGXFNS-WRWORJQWSA-N 303.409 -0.663 0 40 DBAB CCn1nc(C(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)ccc1=O 72299534 IRMRXQMEPQFVIA-LLVKDONJSA-N 318.337 -0.097 0 40 DBAB C[n+]1cccc(C(=O)NCCNC(=O)c2cccc[n+]2C)c1 95115855 SVNWMXQGSQFGJX-UHFFFAOYSA-P 300.362 -0.505 0 40 DBAB CS(=O)(=O)NCc1nnc2n1CCN(Cc1ccco1)C2 96058911 APBDGSHOXHOVRN-UHFFFAOYSA-N 311.367 -0.064 0 40 DBAB O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257304563 SMFREDQYMXEDCD-UMVBOHGHSA-N 317.345 -0.213 0 40 DBAB Cc1nc(C)n(CCC(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)n1 257317899 VLPYTSWCKCLEQW-CYBMUJFWSA-N 322.413 -0.308 0 40 DBAB O=c1[nH]nc2n(c1=O)C[C@@]1(CCN(Cc3nccs3)C1)OC2 306141557 WAMRIJNREBZZHM-ZDUSSCGKSA-N 321.362 -0.437 0 40 DBAB CC(=O)N[C@H]1CCN(C(=O)/C=C/c2ccnn2C)CC[C@@H]1O 585289182 FULYQQZSJVEPJB-NVFZZLLCSA-N 306.366 -0.079 0 40 DBAB C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)C(N)=O 5041019 KEOCZBIZTDESBQ-UINNMSKDSA-N 311.338 -0.096 0 40 DBAB O=C1CN(C(=O)CN2CCN(Cc3ccsc3)CC2)CCN1 22849120 WXGADJWJCMQBMM-UHFFFAOYSA-N 322.434 -0.176 0 40 DBAB CC(=O)N1CCN(CC(=O)Nc2ccc(C(N)=O)cc2)CC1 36390312 GCANAZPTQFJFIW-UHFFFAOYSA-N 304.350 -0.112 0 40 DBAB C[C@H](O)CNC(=O)NCCCN1CCN(c2ncccn2)CC1 47674755 CFXUNYHNGYXARC-ZDUSSCGKSA-N 322.413 -0.331 0 40 DBAB C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H](n2cccn2)C1 69598277 HADFZXNJLDOSKH-QWRGUYRKSA-N 300.384 -0.016 0 40 DBAB CS(=O)(=O)NCC(=O)N[C@H]1CCCN(c2ccccn2)C1 130880560 AXRHZKVQPMNPIL-NSHDSACASA-N 312.395 -0.284 0 40 DBAB CN(C(=O)c1cnn(C)c1)C1CN(c2ccc3nncn3n2)C1 1565523509 QAASHGWJNOIRJN-UHFFFAOYSA-N 312.337 -0.181 0 40 DBAB CCOC(=O)C1(C(=O)OCC)COC(=O)[C@@](O)(CC)[C@@H]1O 1717226 ASUADFKBMVMBMW-AMIZOPFISA-N 304.295 -0.842 0 40 DBAB Nn1c(-n2cccn2)nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S 4593419 XTZXLEXHASYPSN-YEPSODPASA-N 308.323 -0.431 0 40 DBAB O=C(Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3)NCCO 8743378 ZUQGDJCYPBAPCR-UHFFFAOYSA-N 323.374 -0.261 0 40 DBAB NC(=O)C1CCN(C(=O)CSc2nc(O)cc(=O)[nH]2)CC1 9076059 XZPMNVJCZLVUPN-UHFFFAOYSA-N 312.351 -0.709 0 40 DBAB OC[C@@H](O)[C@@H]1O[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O 12658162 OJYGBLRPYBAHRT-MREPKMFUSA-N 309.529 -0.463 0 40 DBAB biogenic C[C@@H](CN1CCOCC1)NC(=O)NC[C@H]1CCS(=O)(=O)C1 48754838 NFZMRCKHBDMRIL-NWDGAFQWSA-N 319.427 -0.559 0 40 DBAB CCN(C(=O)CN1CCC[C@@H]1CO)[C@@H]1CCS(=O)(=O)C1 50115929 QMYVCVNRZZTODI-VXGBXAGGSA-N 304.412 -0.521 0 40 DBAB CN(C)C(=O)COc1cc(C(=O)NC[C@@H]2CCCO2)nn1C 57312678 WZXNQHZJXDQRAS-JTQLQIEISA-N 310.354 -0.204 0 40 DBAB O=C1CN(C(=O)CS(=O)(=O)Cc2ccc(F)cc2)CCN1 58604153 DSRKXESGMUNOER-UHFFFAOYSA-N 314.338 -0.301 0 40 DBAB Cn1cc(S(=O)(=O)N[C@H](CC(=O)O)C2CCOCC2)cn1 547616107 YDVYCPLGLIDHMK-LLVKDONJSA-N 317.367 -0.032 0 40 DBAB COCCn1nc(C(=O)N[C@H](C)Cn2cccn2)ccc1=O 31396306 RAAIJOOUIBKSTA-LLVKDONJSA-N 305.338 -0.095 0 40 DBAB O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)N1 42813492 VKJWUUWJNQGNNS-SNVBAGLBSA-N 303.322 -0.672 0 40 DBAB O=C(c1ccc[nH]c1=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 57287706 ZODZIRFTKJRDFV-GFCCVEGCSA-N 305.334 -0.162 0 40 DBAB O=C(Cn1ncccc1=O)NCCn1nc(C2CC2)ccc1=O 575621481 XGOOSHHLNGUPNT-UHFFFAOYSA-N 315.333 -0.506 0 40 DBAB Cn1cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21 2565908 FDECOIVNOJUVCV-QRTUWBSPSA-N 309.318 -0.643 0 40 DBAB C[C@@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 4945657 CUFBCKDEWDXAAB-SNVBAGLBSA-N 321.381 -0.195 0 40 DBAB CN1CC[C@@H](NC(=O)Cn2nc3n(c2=O)CCCCC3)C1=O 71915399 KDMRDMZDXKSSKD-SNVBAGLBSA-N 307.354 -0.882 0 40 DBAB CCn1nc(C(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)ccc1=O 72299533 IRMRXQMEPQFVIA-NSHDSACASA-N 318.337 -0.097 0 40 DBAB C[C@@]1(C(N)=O)CN(C(=O)c2ccc(-n3cccn3)nc2)CCO1 72379894 FAGFUSSJLJBHGL-HNNXBMFYSA-N 315.333 -0.016 0 40 DBAB CC(C)N(C)S(=O)(=O)N1CCCN(CC(=O)N(C)C)CC1 78296711 MQFRHJZFMXQQFJ-UHFFFAOYSA-N 320.459 -0.333 0 40 DBAB CS(=O)(=O)NC[C@@H]1Cn2nnc(-c3cncnc3)c2CO1 96069406 OLUKLSRMBLLGFN-SECBINFHSA-N 310.339 -0.817 0 40 DBAB C[C@@H]1CN([C@H](C)CNC(=O)CCNS(C)(=O)=O)C[C@@H](C)O1 106057226 RANJPBIMAGYSRZ-IJLUTSLNSA-N 321.443 -0.460 0 40 DBAB CCCS(=O)(=O)N1CC[C@@](O)(CN2CCN(C)CC2)C1 257340482 ZGIPYUHZBJZKMV-CYBMUJFWSA-N 305.444 -0.590 0 40 DBAB CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O 560635234 MJMVTOAZQOREBK-STQMWFEESA-N 307.350 -0.702 0 40 DBAB CC(C)N(C)CC(=O)N1C[C@@H]2OCCN(S(C)(=O)=O)[C@@H]2C1 1565544016 ANNPAMATJSZHQO-NEPJUHHUSA-N 319.427 -0.802 0 40 DBAB Cc1ccc(-c2nnn(CC(=O)NC[C@@H]3COCCO3)n2)o1 378669 DQJDPBVBVBAZJK-SNVBAGLBSA-N 307.310 -0.227 0 40 DBAB COC(=O)[C@H](NC(=O)CNC(=O)OCc1ccccc1)[C@H](C)O 1678286 FUONNQHEMRALBH-GXFFZTMASA-N 324.333 -0.049 0 40 DBAB COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 1802467 LDFPTDSFWYPQQS-UHFFFAOYSA-N 311.342 -0.482 0 40 DBAB C[C@@H]1CN(C(=O)CNC2=NS(=O)(=O)c3ccccc32)CCO1 11454646 LBJSHOZSSCQIOP-SNVBAGLBSA-N 323.374 -0.028 0 40 DBAB COC(=O)C[C@@H]1C(=O)NCCN1c1ncnc2c1cnn2C 22011443 ZZAHYMFFBCBGEX-SECBINFHSA-N 304.310 -0.769 0 40 DBAB Cc1nnnn1-c1cccc(NCC(=O)N2CCNC2=O)c1 29688504 PMEXPSFRQQZLDM-UHFFFAOYSA-N 301.310 -0.066 0 40 DBAB Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1-n1cnnn1 32817894 MNLGSVWYYFECRX-NSHDSACASA-N 321.362 -0.112 0 40 DBAB CCS(=O)(=O)N(C)CCCNC(=O)c1cccc[n+]1[O-] 47214861 VSDKCGUKPLSGSQ-UHFFFAOYSA-N 301.368 -0.279 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C)O[C@H](CO)[C@@H](O)[C@@H]1O 83260907 FIERZJTVSJNKHH-XLWJZTARSA-N 311.334 -0.682 0 40 DBAB COCCN1CCC(CNC(=O)Cn2ccc(=O)[nH]c2=O)CC1 89414302 FNCVVHLCJPPPEH-UHFFFAOYSA-N 324.381 -0.989 0 40 DBAB CNC(=O)[C@@H]1CCCCN1CC(=O)N1CCN(C(C)=O)CC1 89954488 HFCHDNQGLWWLPQ-ZDUSSCGKSA-N 310.398 -0.722 0 40 DBAB O=C1CN([C@@H]2CCC[C@@H](NC(=O)c3cscn3)[C@H]2O)CCN1 257211986 CBKPCZKTSAZNDF-IRUJWGPZSA-N 324.406 -0.413 0 40 DBAB CN(CC(=O)NC1CCCCC1)C[C@@H]1COC[C@@H](O)[C@H]1O 643586087 YMLOJTPNMDKPFZ-KYOSRNDESA-N 300.399 -0.265 0 40 DBAB CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCCn1cccn1 643586202 HMPHTCGYHCCOHK-NFAWXSAZSA-N 311.382 -0.120 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCN(CCO)CC2)c1Cl 35218733 DBOLXILKPBPPDZ-UHFFFAOYSA-N 308.791 -0.628 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)NCCn2ccnc2)n(C)c1 41979661 UNTGRFNYOCEBPX-UHFFFAOYSA-N 311.367 -0.440 0 40 DBAB COCCN1CCN(CC(=O)N[C@@H]2CCCCNC2=O)CC1 46057376 KVDLILFWAJJKBA-CYBMUJFWSA-N 312.414 -0.965 0 40 DBAB CCOC(=O)N1CCN(C(=O)[C@@H]2CSCCC(=O)N2)CC1 75171082 ICZVRHPQYKIBFY-JTQLQIEISA-N 315.395 -0.091 0 40 DBAB COC(=O)COc1ccc(S(=O)(=O)NCC(N)=O)cc1C 226687516 VDVHQRCUWSNULG-UHFFFAOYSA-N 316.335 -0.690 0 40 DBAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)NC(=O)[C@H]12 6296268 AMADNQDNEVNUMM-VQSQSKOLSA-N 309.274 -0.575 0 40 DBAB COc1ccc(S(=O)(=O)NCC(=O)N2CCOCC2)cc1 8158138 DSAWIAIDIIZXHS-UHFFFAOYSA-N 314.363 -0.168 0 40 DBAB Cn1cc(S(=O)(=O)NC[C@@H]2CCCCN2)cc1C(N)=O 44492667 AVKRUEXWQMQNMB-VIFPVBQESA-N 300.384 -0.456 0 40 DBAB CCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)CC)CC1 52114772 AQBHSOIGFAQBRV-JTQLQIEISA-N 320.415 -0.812 0 40 DBAB CCc1cc(=O)n(CC(=O)NCCOC)c(N2CCOCC2)n1 65307492 PAXSGCFCTWECOI-UHFFFAOYSA-N 324.381 -0.595 0 40 DBAB Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nccs3)nc21 79497887 DLICRUNSEYGWQH-UHFFFAOYSA-N 320.334 -0.022 0 40 DBAB O=C(NCCN[C@H]1CS(=O)(=O)C[C@@H]1O)C1CCCCC1 217344433 XFXCHVGSIXEUSV-RYUDHWBXSA-N 304.412 -0.570 0 40 DBAB Cc1nc(C2CCN([C@@H]3COC[C@H]3O)CC2)ncc1C(N)=O 257276838 NVJBTTLXDBRJEB-CHWSQXEVSA-N 306.366 -0.177 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCCN([C@@H]3CCOC3)CC2)c1 1565522084 IEOSBGASCBKWKK-GFCCVEGCSA-N 314.411 -0.095 0 40 DBAB O=C1CN(C2CN(c3ncc(Br)cn3)C2)CCN1 1888834110 MNBQJEKINXBDSY-UHFFFAOYSA-N 312.171 -0.141 0 40 DBAB O=C1NCCN(C(=O)Cn2cnnn2)[C@H]1c1ccc(F)cc1 20515532 FQZYADBSQGLHNK-LBPRGKRZSA-N 304.285 -0.488 0 40 DBAB CC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 44895756 AWBKLKFZJONGRE-PHIMTYICSA-N 305.400 -0.496 0 40 DBAB C[C@H]1CN(C[C@H](O)CN[C@@H]2CCc3ncnn3C2)C[C@@H](C)O1 75132572 BAHZSJICSPGHPE-XJFOESAGSA-N 309.414 -0.347 0 40 DBAB CCn1cc(S(=O)(=O)N2CCSC[C@H]2C(N)=O)cn1 95461746 NMAOPOGTATZWPW-VIFPVBQESA-N 304.397 -0.506 0 40 DBAB COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 100639090 GLYIGPIRTZGEDL-WDEREUQCSA-N 315.285 -0.121 0 40 DBAB CN1C(=O)CO[C@H]2CN(C(=O)c3cnn4cccnc34)C[C@@H]21 257230351 GBXMWWBMOFDFLO-QWRGUYRKSA-N 301.306 -0.589 0 40 DBAB O=C1C[C@H](NC(=O)c2ccc(-n3cnnn3)cc2Cl)CN1 543566614 ABRDNIBZLQTEDC-ZETCQYMHSA-N 306.713 -0.066 0 40 DBAB O=C(O)[C@@H](C1CC1)N1CCN(CC(=O)N2CCOCC2)CC1 635015761 ILNJRJHHOMOLHF-CQSZACIVSA-N 311.382 -0.674 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)COc1ncccn1 643586298 WAEGEOZZNYCRRQ-WZRBSPASSA-N 311.338 -0.257 0 40 DBAB CN1CCC[C@H](N2CC(NC(=O)c3ccn(C)c(=O)c3)C2)C1=O 1030543364 YUYKSKPOGWIFKK-ZDUSSCGKSA-N 318.377 -0.580 0 40 DBAB CN(C)CCN1C[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@H]2C1=O 1565543952 ITZNIZYXKJVMLV-CHWSQXEVSA-N 309.410 -0.230 0 40 DBAB CCN=c1nc(N2CCN(Cc3ncnn3C)CC2)cc[nH]1 2086882925 BRCRPVJMZOWBJI-UHFFFAOYSA-N 302.386 -0.219 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 16248453 VXNVRWIHTDTXDS-UHFFFAOYSA-N 317.411 -0.618 0 40 DBAB Cc1cc(NC(=O)[C@@H](C)OC(=O)CC[C@@H]2NC(=O)NC2=O)no1 27081644 SFRHMBYHBZVRIJ-SFYZADRCSA-N 324.293 -0.159 0 40 DBAB CSc1nc(NC(=O)C2CCN(S(N)(=O)=O)CC2)n[nH]1 58156486 HWSQJCQDPVBJQG-UHFFFAOYSA-N 320.400 -0.619 0 40 DBAB CSc1nc2[nH]c(CSc3nnnn3C)cc(=O)n2n1 100071850 DOXXZKLOUJFGEY-UHFFFAOYSA-N 310.368 -0.045 0 40 DBAB O=c1c(NCCCO)c(N2CCN(c3ccccn3)CC2)c1=O 101708868 GRXLBXIWIFAYMH-UHFFFAOYSA-N 316.361 -0.202 0 40 DBAB O=C(CCn1ccnc1)NC[C@]1(O)CCN(c2cnccn2)C1 257284839 PENKXNBVMOQGHW-OAHLLOKOSA-N 316.365 -0.179 0 40 DBAB CC(=O)NCc1nnc2n1CCCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565552492 XELVGFOIZJQKSJ-YABSGUDNSA-N 319.365 -0.461 0 40 DBAB O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N(CCO)Cc1ccccc1 2712759 VJLMTCISLKNWJB-UHFFFAOYSA-N 303.318 -0.373 0 40 DBAB O=C1CN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CCN1 71827075 BQDUOWMGPJBGEB-UHFFFAOYSA-N 308.338 -0.801 0 40 DBAB O=c1[nH]c(=O)n(CCn2nc3ccccn3c2=O)cc1Cl 84606595 XUTJWYSZJAMEAU-UHFFFAOYSA-N 307.697 -0.300 0 40 DBAB O=C(NCCCN1CCOCC1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100474544 OPQPMVOMQCIOLA-RVMXOQNASA-N 310.350 -0.521 0 40 DBAB C[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@@H]1N(C)C 101319391 KZERYQJVCXRNBK-ONGXEEELSA-N 304.354 -0.520 0 40 DBAB O=C(NC[C@]1(O)CCN(c2ncccn2)C1)C1CCOCC1 257220324 DKJVRDCTCAUXAO-OAHLLOKOSA-N 306.366 -0.039 0 40 DBAB OC[C@@H]1O[C@H](NC(=S)OC2CCCCC2)[C@H](O)[C@H](O)[C@H]1O 585162599 ZVODTJXEIOKKBX-HGCLJGPKSA-N 321.395 -0.990 0 40 DBAB Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1Br 2040053 KISUPFXQEHWGAR-VQVTYTSYSA-N 306.116 -0.771 0 40 DBAB O=C1NC(=O)[C@]2(CCCc3ccc(N(CCO)CCO)cc32)N1 5581354 PLTYMGCBCBZJJF-MRXNPFEDSA-N 319.361 -0.151 0 40 DBAB CN1C(=O)N[C@](C)([C@H]2CCCN(CC(=O)NC3CC3)C2)C1=O 76059391 WVORKNFYAKXHAG-ZUZCIYMTSA-N 308.382 -0.083 0 40 DBAB COCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO 217465117 YUYNXKMXLBNYHO-UHFFFAOYSA-N 318.351 -0.286 0 40 DBAB COCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O 217589843 SACKLNYXMISYJV-UHFFFAOYSA-N 318.351 -0.286 0 40 DBAB CN1CCN(S(=O)(=O)c2cccc(F)c2)C[C@H](C(N)=O)C1 257255689 KIMJDIJNZQHIAT-SNVBAGLBSA-N 315.370 -0.137 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3cnco3)C[C@H]2O)CC1 257317857 VLMFVHLCKJDUBV-VXGBXAGGSA-N 308.338 -0.976 0 40 DBAB CO[C@]1(CCC(=O)N2CCNC(=O)C2)CCCN(C(C)=O)C1 585280051 ABENYVXHCQLXSY-HNNXBMFYSA-N 311.382 -0.248 0 40 DBAB NC(=O)CCS(=O)(=O)CCSc1nnnn1C1CC1 15050519 JIPJURSOLRMFBH-UHFFFAOYSA-N 305.385 -0.610 0 40 DBAB OC[C@H]1O[C@@H](n2c(Cl)nc3c(Cl)ncnc32)[C@H](O)[C@@H]1O 21984086 UTTXMOBAWWEDSF-UUOKFMHZSA-N 321.120 -0.255 0 40 DBAB COC[C@@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1 72405420 ZJEHDJPYINWGML-AWEZNQCLSA-N 308.382 -0.355 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21 96054332 ODIBOUYOIXVDJF-OLZOCXBDSA-N 304.350 -0.647 0 40 DBAB CN(C)CCNC(=O)[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2 107263939 VWMLCTLKHLXNNL-YNEHKIRRSA-N 323.372 -0.113 0 40 DBAB CC(=O)N1CCN(C(=O)Cc2csc(C)n2)C[C@H](C(N)=O)C1 257288432 PUEBLDMPXBLQHY-LLVKDONJSA-N 324.406 -0.214 0 40 DBAB CCOC(=O)C1CCN(C(=O)CN(C)S(C)(=O)=O)CC1 22606594 TVASCYYSMCGEGW-UHFFFAOYSA-N 306.384 -0.321 0 40 DBAB CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cc(F)c(N)nc3=O)[C@@H]2O1 39385585 GMASXBIJKIMMGC-FDDDBJFASA-N 301.274 -0.626 0 40 DBAB in-vitro C[C@H]1CN(CCNC(=O)CCNS(C)(=O)=O)C[C@@H](C)O1 42475926 ZHYPKFOYIYOWSL-PHIMTYICSA-N 307.416 -0.849 0 40 DBAB Cc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1cccnc1 65547617 OTSMBRSXOWSXGD-UHFFFAOYSA-N 315.333 -0.442 0 40 DBAB CN(C)C(=O)N1CCN(Cc2nc(N)nc(N(C)C)n2)CC1 65563823 QRWUNAJRAFVGNM-UHFFFAOYSA-N 308.390 -0.681 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCC[C@H](n2cccn2)C1 69432055 WEZQGIYJIKYCQZ-NSHDSACASA-N 300.384 -0.014 0 40 DBAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@H]2C(N)=O)o1 69452550 UDYAJJPZGMIFNO-JTQLQIEISA-N 301.368 -0.020 0 40 DBAB Cc1cc(N2CC[C@@H](O)C2)nc(C2CN(S(C)(=O)=O)C2)n1 72365311 OYMRUEPARVBAMZ-LLVKDONJSA-N 312.395 -0.285 0 40 DBAB NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)CN1CCOCC1 72388681 VTYCLPHBWUBCDW-NSHDSACASA-N 307.354 -0.496 0 40 DBAB CC(C)N(CCNS(=O)(=O)c1cnn(C)c1)C[C@@H](C)O 75718363 WYRHUCMKEZEINF-LLVKDONJSA-N 304.416 -0.210 0 40 DBAB C[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@@H]1N(C)C 101319389 KZERYQJVCXRNBK-KOLCDFICSA-N 304.354 -0.520 0 40 DBAB Cn1ccc(C(=O)NC[C@]2(O)CCCN(c3ncccn3)C2)n1 257305769 SRLVJJOFTAKNJX-OAHLLOKOSA-N 316.365 -0.029 0 40 DBAB Cc1ncc2c(n1)CC[C@H](NC[C@@H](O)CN1CCOCC1)C2 516644699 CYHDTTJESRVNAY-LSDHHAIUSA-N 306.410 -0.075 0 40 DBAB Cc1cc(=O)c(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c[nH]1 524735477 DYTNXJDRUOSYMS-SECBINFHSA-N 300.336 -0.635 0 40 DBAB Cc1nc(CN2CCN(C(=O)[C@@H]3C[C@H](C)CC(=O)N3)CC2)n[nH]1 559877523 MLIJDZBMCYHYES-JQWIXIFHSA-N 320.397 -0.328 0 40 DBAB CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)NCCn2ccc(C)n2)[C@@H]1O 585281469 YAUNFFLZUVWQTD-MCIONIFRSA-N 308.382 -0.074 0 40 DBAB Cn1cc(NC(=O)CCn2cnc3c(cnn3C)c2=O)cn1 25308567 PYBGHZRCLMKBGB-UHFFFAOYSA-N 301.310 -0.108 0 40 DBAB O=C(N[C@@H]1CCCCNC1=O)c1cnc2n(c1=O)CCS2 40521631 PESLWPRFMNBVFV-SECBINFHSA-N 308.363 -0.253 0 40 DBAB CCOC(=O)C1=NN[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H]12 100126749 KDPMFTILWZCHHL-NKWVEPMBSA-N 311.294 -0.203 0 40 DBAB CS(=O)(=O)NC[C@]1(O)CCN(C2CCCCC2)C[C@H]1O 257249521 JISXPSWBFLFYNZ-CHWSQXEVSA-N 306.428 -0.334 0 40 DBAB Cn1c(N2CCC(C(=O)NC3CC3)CC2)cc(=O)n(C)c1=O 2086847983 LAXWELVPJGXCMP-UHFFFAOYSA-N 306.366 -0.421 0 40 DBAB OC[C@@H]1O[C@@H](SCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 5273616 ZNAMMSOYKPMPGC-ZSLBOAEBSA-N 300.376 -0.238 0 40 DBAB CCn1cc(S(=O)(=O)NC[C@@H]2COCCO2)cc1C(=O)O 38061244 KRWHDHLDEMGMMH-SECBINFHSA-N 318.351 -0.100 0 40 DBAB O=C(NCC(=O)N1CCCC1)C(=O)Nc1n[nH]c2ncccc12 40286129 WQHBWEBWFZZJRE-UHFFFAOYSA-N 316.321 -0.365 0 40 DBAB O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 40403113 YIBCNIAUDQMKRO-SECBINFHSA-N 302.242 -0.214 0 40 DBAB O=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C1=O 43753752 ZCVZLFODMQEZFF-NHSLTHMSSA-N 317.297 -0.138 0 40 DBAB Cc1ccc2nc(C)c(C(=O)NC(C(N)=O)C(N)=O)cc2c1 44389501 JRXVGXIYVMXIFE-UHFFFAOYSA-N 300.318 -0.079 0 40 DBAB COCc1cc(=O)n(CC(=O)NC(C)C)c(N2CCOCC2)n1 67219867 NSKFQSSFAIDNTH-UHFFFAOYSA-N 324.381 -0.249 0 40 DBAB CCc1noc([C@H](C)N2CCN(Cc3nn(C)c(=O)[nH]3)CC2)n1 95996057 MBKHVFLAQYTZGU-JTQLQIEISA-N 321.385 -0.067 0 40 DBAB O=S(=O)(C1CC1)N1CCn2c(Cn3cncn3)cnc2C1 96201162 ULFRPFVXXYNXJG-UHFFFAOYSA-N 308.367 -0.169 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)c2cccnc2N)CCN1C(C)C 257211235 BYAPOVXTHZQPRP-LBPRGKRZSA-N 305.382 -0.055 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC(=O)Nc1cnn(C)c1 585287969 KFDSTVTXOVFIIY-BZPMIXESSA-N 312.370 -0.281 0 40 DBAB Cc1cc(C)n(CC(=O)N2CC(C(=O)N3CCN(C)CC3)C2)n1 19747456 LSQRPKVLTMRLDW-UHFFFAOYSA-N 319.409 -0.268 0 40 DBAB CS(=O)(=O)CC[C@@H](N)C(=O)Nc1ccc2oc(=O)[nH]c2c1 37040059 OHWQQRBRBIEDAE-MRVPVSSYSA-N 313.335 -0.178 0 40 DBAB in-vitro CS(=O)(=O)N1CCC(NC[C@@H]2CNc3ccnn3C2)CC1 58308334 OZKWTZKEECKDOV-LLVKDONJSA-N 313.427 -0.062 0 40 DBAB O=c1c2ncn(COCCO)c2nc2n1CN(C1CC1)CN2 101627189 LYBGRBKKLXIPTE-UHFFFAOYSA-N 306.326 -0.636 0 40 DBAB CS(=O)(=O)N1C[C@@H](NC(=O)c2ccno2)[C@@H]2OCCC[C@@H]21 107206960 ODEQSFWXQIQUFO-YWVKMMECSA-N 315.351 -0.404 0 40 DBAB C[C@@H]1CCN(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C1 547870591 YXQCBKJMRJVPJP-SCZZXKLOSA-N 302.356 -0.418 0 40 DBAB CN(C)c1cc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)ncn1 2086884587 QEYRHUGSUHGSAG-GFCCVEGCSA-N 321.381 -0.393 0 40 DBAB CC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243144 MHGFXEXMHGNNAA-NSHDSACASA-N 317.342 -0.563 0 40 DBAB CCN(CC(=O)NCCO)S(=O)(=O)c1ccc(F)cc1 39985540 OYSNOPOANLYZGD-UHFFFAOYSA-N 304.343 -0.055 0 40 DBAB CCS(=O)(=O)N1CCC(NC(=O)c2nccnc2N)CC1 42810774 WWNDWXZIFLYNCH-UHFFFAOYSA-N 313.383 -0.397 0 40 DBAB COc1cc(C)nc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)n1 69810817 JNFATDFJBPMFKM-LLVKDONJSA-N 319.365 -0.279 0 40 DBAB CCOCCN1CCN(CCN2C(=O)CNC2=O)C[C@H]1CC 69844763 BCZWHPBZWMPFLC-CYBMUJFWSA-N 312.414 -0.029 0 40 DBAB CC(=O)N1CCN(C(=O)c2cncs2)[C@@H](C(=O)N(C)C)C1 72368438 NQIHKVNGBBLPMT-SNVBAGLBSA-N 310.379 -0.096 0 40 DBAB CN1C(=O)N[C@@](C)([C@@H]2CCCN(CC(=O)NC3CC3)C2)C1=O 76059381 WVORKNFYAKXHAG-BMIGLBTASA-N 308.382 -0.083 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1 105314708 SILMRXCWZDWYNF-HKLHZYFVSA-N 317.297 -0.138 0 40 DBAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CC1(O)CCCCC1 643586173 CCTCZXIXSZMVPJ-BZPMIXESSA-N 301.383 -0.102 0 40 DBAB CN(C)C(=O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 6084207 TUPZKVIVOUZAOX-UHFFFAOYSA-N 313.379 -0.245 0 40 DBAB CCNC(=O)CNC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 9460219 PIKWHAFPQHJODA-ZUZCIYMTSA-N 324.381 -0.261 0 40 DBAB CN1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 20572523 HTYBTHNPXIJCLZ-UHFFFAOYSA-N 323.374 -0.395 0 40 DBAB C[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)NC(N)=O 24091594 KARMMAXAXVXZDL-XCBNKYQSSA-N 321.289 -0.097 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCC[C@H]2CN)cc1C(N)=O 44556460 DCRZZSFWZDIKJH-VIFPVBQESA-N 300.384 -0.374 0 40 DBAB Cn1cnc2c1CCN(CC(=O)N1CCCC[C@@H]1C(N)=O)C2 75133175 HWTQSXGCDINVKM-CYBMUJFWSA-N 305.382 -0.355 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@H](C(=O)N3CCCCO3)[C@@H]2C1 96040795 RFIVVSXMOWKXMR-UTUOFQBUSA-N 318.395 -0.306 0 40 DBAB CC(=O)n1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(=O)[nH]c1=O 100120628 XLYVPLHMGWNYRJ-MPKXCIJOSA-N 315.285 -0.492 0 40 DBAB biogenic,in-vitro COCCN1CCN(C(=O)[C@@]2(C)CN(C(C)=O)CCO2)CC1 257225189 FFFLYLBXZSLVIG-OAHLLOKOSA-N 313.398 -0.586 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnc(C)cn2)C[C@H]1C(=O)N(C)C 257289118 PXASGCAMYZJNPI-ZDUSSCGKSA-N 319.365 -0.454 0 40 DBAB CC(C)N(C)CC(=O)N1C[C@H]2CN(CCN(C)C)C(=O)[C@H]2C1 1565546182 WMODMEVEPXBURW-KGLIPLIRSA-N 310.442 -0.195 0 40 DBAB CN1CCN(C)C2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1=O 1565546247 XFZSGCYWZPHUND-ITGUQSILSA-N 307.394 -0.356 0 40 DBAB C[C@@]1(O)CN(C(=O)c2cnc[nH]2)CC[C@H]1n1ccc(O)nc1=O 2037795292 OPRJRYXDKMCADU-QMTHXVAHSA-N 319.321 -0.490 0 40 DBAB COCCNC(=O)C1=CC(c2ccco2)=NS(=O)(=O)N1C 6800371 DUTFEJNMJOTXRU-UHFFFAOYSA-N 313.335 -0.095 0 40 DBAB NC(=O)C(NC(=O)COc1ccccc1C(F)(F)F)C(N)=O 46333144 USPKQTOLHHZMIA-UHFFFAOYSA-N 319.239 -0.460 0 40 DBAB CN1CCN(C(=O)CN2CCCCCC2=O)C[C@H](C(N)=O)C1 257280792 OMLPNHJJAWIXRG-GFCCVEGCSA-N 310.398 -0.736 0 40 DBAB CNC(=O)[C@@H]1CN(CC(=O)N2CCCCC2)CCN(C(C)=O)C1 257310189 UEBMWWXUAVCXCD-CQSZACIVSA-N 324.425 -0.475 0 40 DBAB CC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)CO[C@H]3CC2)CC1 257319122 VQWJFGZKIMXQOS-KBPBESRZSA-N 323.393 -0.249 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)Cn2ccc(C)cc2=O)[C@@H]1O 585284974 KYBUNWZFQYBYSG-JMSVASOKSA-N 310.350 -0.705 0 40 DBAB CC(=O)N[C@@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 525992 OIXDAEIOQFFRMF-QLKXBERHSA-N 309.318 -0.317 0 40 DBAB CN(c1ccccc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 4337479 QLCKHPHTETXKFX-UHFFFAOYSA-N 309.347 -0.091 0 40 DBAB NC(=O)NC(=O)CCN1C(=O)N[C@]2(CCc3ccccc32)C1=O 54374076 JBWHRLJEBGJOIS-HNNXBMFYSA-N 316.317 -0.035 0 40 DBAB O=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 9428906 NDDABTAVUZYSSP-SECBINFHSA-N 319.360 -0.150 0 40 DBAB COCCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@@]12O 13545885 KRSWYPWIRLABIP-HOTGVXAUSA-N 319.313 -0.174 0 40 DBAB CCOC(=O)c1cn(C)nc1S(=O)(=O)N1CCOCC1 57478162 LKNWFYUHPDLGLT-UHFFFAOYSA-N 303.340 -0.382 0 40 DBAB O=C1CC[C@@H](C(=O)NCc2cccnc2N2CCOCC2)N1 65430259 AEGBEGDVLGXDQG-LBPRGKRZSA-N 304.350 -0.187 0 40 DBAB CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2cccnc2)CCN1C 72365971 AONNGXCXBQMGGT-GFCCVEGCSA-N 312.395 -0.526 0 40 DBAB CCN1C(=O)[C@H](NC(=O)C(=O)NCCCO)c2ccccc21 101455287 DOGKAVPCFWMCNK-GFCCVEGCSA-N 305.334 -0.291 0 40 DBAB Cc1c[nH]c([C@@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)n1 257337187 YRTZXZJDAGGDGU-NSHDSACASA-N 316.383 -0.332 0 40 DBAB O=C1NCCC[C@H]1N1CCC(NS(=O)(=O)C2CC2)CC1 1849771009 JKCKCGJRVKXDCF-GFCCVEGCSA-N 301.412 -0.189 0 40 DBAB Cc1csc(=O)n1CC(=O)OCc1nc(N)nc(N(C)C)n1 10997052 OLRVSIABHWBLGM-UHFFFAOYSA-N 324.366 -0.205 0 40 DBAB CNC(=O)NC(=O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O 12780344 FKOWJFWNWNORTH-SSDOTTSWSA-N 311.319 -0.325 0 40 DBAB CCCNC(=O)CN1CCN(c2ncnc3c2nnn3C)CC1 13533915 ALGYWTLQRZFVRF-UHFFFAOYSA-N 318.385 -0.594 0 40 DBAB NC(=O)CN1CCN(Cc2nc(N)c3ccccc3n2)CC1 22813167 LOANZRWMWPHAME-UHFFFAOYSA-N 300.366 -0.185 0 40 DBAB CCOC(=O)CSCc1nc2c(c(=O)[nH]c(=O)n2C)n1C 58161068 WSCAVAZLACTXHU-UHFFFAOYSA-N 312.351 -0.243 0 40 DBAB C[C@@H](C(=O)N1CCC[C@H](NS(C)(=O)=O)C1)n1cccn1 65451994 KETQALDXZXCQLE-QWRGUYRKSA-N 300.384 -0.016 0 40 DBAB CC(C)OC[C@H](O)CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 71279717 VCZIOBSKFHGSKS-UONOGXRCSA-N 320.455 -0.423 0 40 DBAB C[C@H](C(=O)NC[C@H]1CCCO1)N1CCc2nn(C)c(=O)cc2C1 72302408 VQGZTSKTBITXJT-DGCLKSJQSA-N 320.393 -0.178 0 40 DBAB CC[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@@H]1N1CCOCC1 84736070 PUINBMCFYHYYLD-OCCSQVGLSA-N 320.393 -0.037 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cc(O)nc(C)n1 585287220 UWGQCGPVOCGWSY-WZRBSPASSA-N 311.338 -0.009 0 40 DBAB C[C@H](C(=O)NC1CCN(c2ncccn2)CC1)S(C)(=O)=O 44966172 VBYJCJHRRLFESV-SNVBAGLBSA-N 312.395 -0.005 0 40 DBAB COc1ccc2nnc(C(=O)N[C@@H]3CCS(=O)(=O)C3)nc2c1 46088277 GSMMKMVJBGRSQW-MRVPVSSYSA-N 322.346 -0.050 0 40 DBAB CCn1nc2c(cc1=O)CN(C[C@@H](O)Cn1cccn1)CC2 76064362 VTIXSDNXYURWQU-CYBMUJFWSA-N 303.366 -0.121 0 40 DBAB C[C@](O)(CNC(=O)CCNC(=O)c1ccsc1)C(=O)O 90276267 KBOZLXXLIKFCAZ-LBPRGKRZSA-N 300.336 -0.180 0 40 DBAB O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1 100848230 CWGBZPDGBSWHAV-ZDEQEGDKSA-N 319.361 -0.165 0 40 DBAB aggregator CNC(=O)[C@H]1CN(C)CCN(C(=O)CCn2nccc2C)C1 257286808 PNDIXRWUNRBOSF-ZDUSSCGKSA-N 307.398 -0.282 0 40 DBAB O=C1N(Cc2cncs2)C[C@]12CCCN(C[C@H](O)CO)C2 585099642 UFWAFJMAJZRJTQ-SMDDNHRTSA-N 311.407 -0.079 0 40 DBAB NC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 4998009 LXKPCHCREOTCPU-BJMVGYQFSA-N 319.273 -0.472 0 40 DBAB CC(=O)N1CCCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 40488049 IHUXMBKNFFJQOZ-VXGBXAGGSA-N 319.427 -0.105 0 40 DBAB CNC(=O)[C@@H](C)NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O 40556138 CHRCBFZGYLXISZ-SNVBAGLBSA-N 324.381 -0.118 0 40 DBAB CN1CCN(C(=O)CNS(=O)(=O)c2ccc(F)cc2)CC1 62063879 OJRQWGXSBDPMQZ-UHFFFAOYSA-N 315.370 -0.122 0 40 DBAB CC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(CCO)CC3)nc21 69777484 UVOPCIYEBBBHHH-UHFFFAOYSA-N 320.397 -0.011 0 40 DBAB Cn1cc(CN2C[C@@H](NS(C)(=O)=O)[C@@H]3OCCC[C@@H]32)cn1 96065202 DIUFTIXFGOJHGU-AGIUHOORSA-N 314.411 -0.299 0 40 DBAB Cc1nccn1CCC(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1 257243396 IGUDSIGZIPFGPQ-ZDUSSCGKSA-N 307.398 -0.012 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O 3253664 WNBWIXLXKMZKJS-UHFFFAOYSA-N 323.349 -0.028 0 40 DBAB CN(C)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1 19815423 GAOBKMDTJIIWQW-UHFFFAOYSA-N 314.411 -0.554 0 40 DBAB NC(=O)C(NC(=O)NCc1cn2cc(Cl)ccc2n1)C(N)=O 48448760 QQWUQEPJNDBPGI-UHFFFAOYSA-N 324.728 -0.874 0 40 DBAB CCCCN(CC(N)=O)S(=O)(=O)c1cc(C(N)=O)n(C)c1 56056366 JZTHQDCOLOGHCU-UHFFFAOYSA-N 316.383 -0.600 0 40 DBAB Cc1ccc(C(=O)N2CCN(CCC(=O)NC(N)=O)CC2)o1 58343105 TXXFPUXQKQNYDH-UHFFFAOYSA-N 308.338 -0.069 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2ccc(C)cc2=O)[C@@H]1O 585285414 CAVCOQNNYBAZOQ-JMSVASOKSA-N 310.350 -0.610 0 40 DBAB CNC(=O)NC(=O)CN1CCN(C(=O)N2CCCCC2)CC1 22474672 JIOCTETVHNJMJB-UHFFFAOYSA-N 311.386 -0.335 0 40 DBAB Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCNCC1 32625177 HOSFOCJQDQLJCA-UHFFFAOYSA-N 318.420 -0.008 0 40 DBAB in-vitro C[C@@H](C(=O)NC1CCN(c2ncccn2)CC1)S(C)(=O)=O 44966170 VBYJCJHRRLFESV-JTQLQIEISA-N 312.395 -0.005 0 40 DBAB C[C@@]1(NNc2ccc(C(=O)O)cc2)CS(=O)(=O)C[C@H]1O 575421009 LXUPUBJHLLZJKO-ZYHUDNBSSA-N 300.336 -0.151 0 40 DBAB Cn1cc(N2C[C@@]3(CCCN(C[C@H](O)CO)C3)C2=O)ccc1=O 585099676 WUBURASJTIKINM-BBRMVZONSA-N 321.377 -0.833 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)c2cnc(N(C)C)nc2C)[C@@H]1O 643585662 WLIOAELIUWDTKY-RTXFEEFZSA-N 324.381 -0.397 0 40 DBAB CCOC(=O)Cn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O 9708620 WOEOJRASZCKMTB-UHFFFAOYSA-N 306.278 -0.188 0 40 DBAB NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCNC(=O)C1 11190004 FJZXOQVWARUTOV-UHFFFAOYSA-N 311.725 -0.224 0 40 DBAB Cc1noc(C)c1S(=O)(=O)N(C)Cc1nc(N)nc(N)n1 12751966 GXDBZQBKODUCNP-UHFFFAOYSA-N 313.343 -0.538 0 40 DBAB Cn1nnc2c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)ncnc21 13532419 YRRXGVFSRGZTOD-JTQLQIEISA-N 317.353 -0.414 0 40 DBAB C[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccnc1 15335237 GEQNREWZAKCHRD-VIFPVBQESA-N 324.362 -0.482 0 40 DBAB Cc1nc(CN2CCN(C(=O)[C@H]3C[C@@H](O)CN3)CC2)cs1 37818581 BGINKMUJIFEWCZ-CHWSQXEVSA-N 310.423 -0.181 0 40 DBAB Cn1nnc(-c2ccc(NC(=O)C(=O)N3CCOCC3)cc2)n1 49549304 HEDMTXNQQXEDAQ-UHFFFAOYSA-N 316.321 -0.326 0 40 DBAB COCCN(CC(=O)O)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 49606773 QTURHKPUBSBRJT-JTQLQIEISA-N 322.383 -0.782 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O)c1ccncc1 77265284 JAWBBKQNGVRXEU-MCIONIFRSA-N 317.349 -0.547 0 40 DBAB biogenic,in-vitro CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)c3ccc[nH]3)C[C@H]21 96248696 XFKLPDVQLPTXNL-OLZOCXBDSA-N 306.366 -0.372 0 40 DBAB Cn1ccc(C(=O)N2CCC[C@@H]2CCNS(C)(=O)=O)n1 257224886 FDVATNWGUHKCSU-SNVBAGLBSA-N 300.384 -0.036 0 40 DBAB Cn1cc(S(=O)(=O)NCc2cn(-c3cccnc3)nn2)cn1 575618946 RWTLOCCKQTVIQQ-UHFFFAOYSA-N 319.350 -0.126 0 40 DBAB O=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)[nH]c(=O)[nH]1 6602651 PSJWENUHEXDAAP-UHFFFAOYSA-N 307.287 -0.592 0 40 DBAB CCn1cc(NC(=O)c2nn(C)cc2C(=O)O)c(C(N)=O)n1 20614324 NENFWAJAFOTPMZ-UHFFFAOYSA-N 306.282 -0.314 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2ncccn2)C1 29959470 HKLLCLLCUATVHU-NEPJUHHUSA-N 324.406 -0.004 0 40 DBAB COCCNC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 32851086 KJQDZMONKKCXQM-UHFFFAOYSA-N 313.379 -0.541 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1C(=O)O 32918048 KOQKTCQXGVQJES-MRVPVSSYSA-N 302.308 -0.039 0 40 DBAB Cc1c(Nc2ncnc3c2NC(=O)CN3)c(C(N)=O)nn1C 41121591 OHYATVSDIWTZLQ-UHFFFAOYSA-N 302.298 -0.275 0 40 DBAB COCCNC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 42842548 CQEOWNJRASFXGR-UHFFFAOYSA-N 319.369 -0.159 0 40 DBAB O=C1CCC(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)=NN1 44916355 GLSYIFKUOOTKHR-YPMHNXCESA-N 324.381 -0.894 0 40 DBAB CC(=O)N1CCC(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 47595707 JXGUDSZGQHNNJY-LLVKDONJSA-N 303.384 -0.516 0 40 DBAB COCCNC(=O)CNC(=O)CNC(=O)OCc1ccccc1 67141317 OYQDKKDGJMSTCT-UHFFFAOYSA-N 323.349 -0.208 0 40 DBAB NC(=O)c1cc([C@@H]2CCCN(CC(=O)N3CCOCC3)C2)n[nH]1 78900435 GFTVZZXKHPNBJU-LLVKDONJSA-N 321.381 -0.453 0 40 DBAB CC(=O)NCCNC(=O)CN1CCO[C@H](c2nccs2)C1 97199704 LMUUHNQMUJPSEC-NSHDSACASA-N 312.395 -0.231 0 40 DBAB COC(=O)C12[C@H]3CC(=O)[C@H]4[C@@H]3[C@@H]3[C@H]1CC(=O)[C@H]3C42C(=O)OC 104287122 RLINYGBGHUKBFD-GGPZKQFQSA-N 304.298 -0.011 0 40 DBAB O=C(Cn1ccnc1)NC[C@]1(O)CCCN(c2cnccn2)C1 257220118 DJPMDGPRMVQDKB-OAHLLOKOSA-N 316.365 -0.179 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)n1 585109228 DEFRXCOYLGGVLJ-SDDRHHMPSA-N 319.365 -0.333 0 40 DBAB CO[C@]1(CC(N)=O)COCCN(C(=O)Cn2cc(C)cn2)C1 585278768 FZRFMSPRUGOAGG-AWEZNQCLSA-N 310.354 -0.689 0 40 DBAB Cn1ccnc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)c1=O 1888835053 KDDONDZXEJYIIS-GFCCVEGCSA-N 306.366 -0.002 0 40 DBAB OCCOCCNC[C@H](O)COCc1ccc2c(c1)OCO2 6552516 ZWMCJNPTQWIXDH-ZDUSSCGKSA-N 313.350 -0.109 0 40 DBAB COCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1 8298033 TUPSZVMDCIITJG-YUTCNCBUSA-N 323.397 -0.757 0 40 DBAB biogenic,in-vitro O=C(O)[C@H]1CC(=O)N(c2ccc(N(CCO)CCO)cc2)C1 70461238 FIZDQMDNRTXQKW-NSHDSACASA-N 308.334 -0.085 0 40 DBAB CN(CCN1C(=O)CNC1=O)C[C@@H]1CCCN1c1cccnn1 72279472 FDWPAVASZQGDFL-LBPRGKRZSA-N 318.381 -0.071 0 40 DBAB NC(=O)[C@H]1CCCCN1C(=O)Cn1cc(Cl)c(=O)[nH]c1=O 85252472 LQDPKYAOFOJKRJ-MRVPVSSYSA-N 314.729 -0.944 0 40 DBAB CN1C[C@@]23CN(C(=O)c4cc[nH]n4)C[C@@H](C[C@@H]2S1(=O)=O)O3 96146079 RJRDWDUMVXLLGE-UBHAPETDSA-N 312.351 -0.963 0 40 DBAB Cc1nnc(CNC(=O)c2cc(N3CCOCC3)ncn2)o1 253395887 CRUADVGDGFFYNP-UHFFFAOYSA-N 304.310 -0.065 0 40 DBAB CNc1ncccc1CN1CCN(C(C)=O)C[C@H](C(N)=O)C1 257307948 TUVVZORVZXCRPX-CYBMUJFWSA-N 305.382 -0.111 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 390829216 XLKDVVILMFLIAP-SNVBAGLBSA-N 322.296 -0.256 0 40 DBAB CSCC[C@@H](C(=O)NCCN1CCOCC1)n1cnnn1 524735214 GSDXPKUZJGNVQF-NSHDSACASA-N 314.415 -0.584 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCO)cc1C 6202982 FOMZEWSWVSCFIY-JTQLQIEISA-N 316.379 -0.221 0 40 DBAB Cn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O 8133500 YNOHHQMKYCJDBE-UHFFFAOYSA-N 322.350 -0.443 0 40 DBAB NC(=O)[C@H]1CN(C(=O)CN2CCOCC2)c2ccccc2O1 28914052 OHCYOGJWYBOFTL-CYBMUJFWSA-N 305.334 -0.402 0 40 DBAB CN(CC(=O)N1CCO[C@@](C)(C(N)=O)C1)Cc1cccnc1 72379803 NGBRAUSMWLKCIJ-OAHLLOKOSA-N 306.366 -0.384 0 40 DBAB CCCS(=O)(=O)CC(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1 76053448 CPVGRFXXGIGKRL-CHWSQXEVSA-N 318.439 -0.010 0 40 DBAB C[C@@H]1CN(C(=O)CN2CCCNC2=O)C[C@@H]1N1CCOCC1 76053738 XEGMHOSWIOCUST-OLZOCXBDSA-N 310.398 -0.419 0 40 DBAB Cc1nnc(CN(C)[C@@H]2CCN(CCCS(N)(=O)=O)C2)o1 78891365 COTBVZZLKFWNTC-LLVKDONJSA-N 317.415 -0.437 0 40 DBAB Cn1cc(S(=O)(=O)N[C@@H]2C=C[C@H](C(=O)O)C2)cc1C(N)=O 92181763 JJEJBVZVXZXASV-JGVFFNPUSA-N 313.335 -0.568 0 40 DBAB CNC(=O)C[C@@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 247931150 FVUBJOLLWYPLKW-CYBMUJFWSA-N 305.382 -0.002 0 40 DBAB CC(=O)N1CCN(CC(=O)N2CCCCC2)C[C@@H](C(N)=O)C1 257344644 ZYDOUMWALONBJA-CYBMUJFWSA-N 310.398 -0.736 0 40 DBAB N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1605474 YSWHPLCDIMUKFE-MNOVXSKESA-N 310.306 -0.304 0 40 DBAB endogenous,in-man Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCc1ccccc1 12391444 TVMQDBDXESUBLR-UHFFFAOYSA-N 309.347 -0.107 0 40 DBAB O=C(Cn1cnnn1)NCCn1nc(-c2cccs2)oc1=O 19344763 KBJGNXCZMKFMGK-UHFFFAOYSA-N 321.322 -0.632 0 40 DBAB COC(=O)/C=C(/Nc1ccccc1OCCO)C(=O)NCCO 20717076 URWQULWCRBWHFT-ZRDIBKRKSA-N 324.333 -0.365 0 40 DBAB COc1ccnc(N2CCC(C(=O)NCCNC(C)=O)CC2)n1 24557624 LUSARCITAQNTIM-UHFFFAOYSA-N 321.381 -0.046 0 40 DBAB O=C(Cn1nnc2ccccc2c1=O)N[C@H]1CCCCNC1=O 40521742 DUJZXVXMIDRUGR-LBPRGKRZSA-N 315.333 -0.424 0 40 DBAB CC(C)NC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1 57312470 GYKUWCQDQHWJGU-UHFFFAOYSA-N 310.354 -0.204 0 40 DBAB C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 62913521 DCZDTUDCDWVTAX-CABZTGNLSA-N 304.368 -0.266 0 40 DBAB C[C@H](C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)n1cccn1 65452006 KETQALDXZXCQLE-GHMZBOCLSA-N 300.384 -0.016 0 40 DBAB CN(C)C(=O)CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 71283168 GEEAPLINQLHLHB-RYUDHWBXSA-N 311.382 -0.424 0 40 DBAB CSCCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1 72273609 LLDDAOITMJMBLT-UHFFFAOYSA-N 315.439 -0.258 0 40 DBAB CNC(=O)[C@H]1CN(CC(=O)N2CCCC2)CCN(C(C)=O)C1 257299853 RRXAHLPAMZUYOD-ZDUSSCGKSA-N 310.398 -0.865 0 40 DBAB Cc1nc(N)nc(C)c1CCC(=O)N1CCN(C)[C@H](C(N)=O)C1 257320361 VWLQNKATSVNAFR-LBPRGKRZSA-N 320.397 -0.764 0 40 DBAB CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 2560836 MQLNDIKKSFEPFR-IUCAKERBSA-N 320.367 -0.322 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)c1 6220737 AVFRBVPLNNJIIL-BCFCROPCSA-N 317.297 -0.138 0 40 DBAB CC(C)NC(=O)NC(=O)Cn1nnn(-c2ccccc2)c1=O 9721916 FTHGSRTXFIPFIB-UHFFFAOYSA-N 304.310 -0.337 0 40 DBAB O[C@@H]1[C@@H](Nc2ccc(Br)cn2)OC[C@@H](O)[C@H]1O 15086118 PKHBYYXDXDIPJE-PRQTWWFRSA-N 305.128 -0.305 0 40 DBAB CS(=O)(=O)N1CCN(Cn2nc3ccccn3c2=O)CC1 28707256 UULMEVIEJIIWOV-UHFFFAOYSA-N 311.367 -0.969 0 40 DBAB COC(=O)[C@]1(O)C[C@@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1 34403317 KCOAKJZBIWMLGL-JZJCQVGJSA-N 320.338 -0.446 0 40 DBAB C[C@H]1CN(S(=O)(=O)NCCCN2CCCC2=O)C[C@H](C)O1 40488057 ZMMRORFNWIMABH-RYUDHWBXSA-N 319.427 -0.058 0 40 DBAB CCCn1nc(C(=O)NC[C@H]2CCS(=O)(=O)C2)ccc1=O 40497139 KOXAZTWQEVUFPE-SNVBAGLBSA-N 313.379 -0.182 0 40 DBAB CNC(=O)NC(=O)CCN1C[C@@H](C(=O)NC)Oc2ccccc21 44072934 HUCGFALQTAEPMD-LBPRGKRZSA-N 320.349 -0.154 0 40 DBAB NC(=O)C(NC(=O)COc1ccc(C(F)(F)F)cc1)C(N)=O 45063496 NEBPEMBLLHKMDG-UHFFFAOYSA-N 319.239 -0.460 0 40 DBAB NC(=O)C(NC(=O)c1cc(Br)cs1)C(N)=O 71835234 KJYJWYRQVLVQSM-UHFFFAOYSA-N 306.141 -0.420 0 40 DBAB Cc1ncc2c(n1)CC[C@@H](NC[C@H](O)CN1CCOCC1)C2 516644696 CYHDTTJESRVNAY-CABCVRRESA-N 306.410 -0.075 0 40 DBAB O[C@@H]1COC[C@@H]1N1CCN(c2ccc(-n3cccn3)nn2)CC1 2087122919 AHYIRQBYCGBFBB-QWHCGFSZSA-N 316.365 -0.456 0 40 DBAB CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O 3956713 SKOZFDIGKDPQBO-JARUQAPTSA-N 311.334 -0.853 0 40 DBAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)n2ccc(=O)[nH]c2=O)cc1 5383175 CMOXTFFCBRQQSF-UHFFFAOYSA-N 309.303 -0.268 0 40 DBAB CN(C)S(=O)(=O)c1ccc(SCC(=O)NC(N)=O)nc1 22224956 OEUOZKZRMSFBKD-UHFFFAOYSA-N 318.380 -0.381 0 40 DBAB NS(=O)(=O)c1cccc(CNC(=O)c2ccc[nH]c2=O)c1 24700212 MGRSOHKWFVLKJD-UHFFFAOYSA-N 307.331 -0.048 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2COCCO2)cc1 47868243 KSLSUCHIECCVQR-GFCCVEGCSA-N 314.363 -0.592 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)NC(C)=O)CC1 69870722 HJQBYPHEKGXFPY-AAEUAGOBSA-N 301.387 -0.947 0 40 DBAB CC(=O)N1CCN(C(=O)CN2CCC[C@H]2Cn2cncn2)CC1 69929989 NTSGJEKNHGKWJW-AWEZNQCLSA-N 320.397 -0.567 0 40 DBAB CN1CCN(CC2CC2)C(=O)C12CCN(S(C)(=O)=O)CC2 96230124 CKIKYDOENRZGBV-UHFFFAOYSA-N 315.439 -0.035 0 40 DBAB O=C(O)CN(C(=O)CN1CSCC1=O)C1CCOCC1 532602107 NMSRUARIACGURT-UHFFFAOYSA-N 302.352 -0.389 0 40 DBAB COc1nccn2c(CNS(=O)(=O)N3CCCC3)nnc12 585149350 KRPNGMCAICNOFI-UHFFFAOYSA-N 312.355 -0.437 0 40 DBAB CC(C)NC(=O)[C@@H]1C[C@@H]2CCN(S(=O)(=O)N(C)C)C[C@H]2O1 2055725634 OODFIHCFBIVRSH-SDDRHHMPSA-N 319.427 -0.203 0 40 DBAB O=C1C=CC(=O)N1CCC[n+]1cccc(N2C(=O)C=CC2=O)c1 1679114 YXPCFAKVPVUYQO-UHFFFAOYSA-N 312.305 -0.281 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)ccc12 4557158 FAGLTVBWEMHJRP-ATGSNQNLSA-N 308.286 -0.081 0 40 DBAB O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCOCC1 8923497 IVEIQOGSYKUHEE-UHFFFAOYSA-N 324.358 -0.055 0 40 DBAB O=C(NC[C@H](O)CN1CCCCC1)N[C@H]1CCS(=O)(=O)C1 65564678 PQVNYNBRMKRIGK-RYUDHWBXSA-N 319.427 -0.681 0 40 DBAB C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C(C)(C)S(C)(=O)=O)CC1=O 81368949 XAGHINQSWKXMSS-OPRDCNLKSA-N 302.396 -0.065 0 40 DBAB CS(=O)(=O)NCc1nnc2n1CCN(Cc1ccccn1)C2 96058919 GPPOJFVLBUAGAQ-UHFFFAOYSA-N 322.394 -0.262 0 40 DBAB CS(=O)(=O)N1CC[C@H]2C[C@H](C(=O)N3CCCCO3)O[C@@H]2C1 96066166 JLBTYNAZJQKQIE-QJPTWQEYSA-N 318.395 -0.021 0 40 DBAB COCC(=O)N1CCC2(CCOC[C@@H]2NS(C)(=O)=O)CC1 96209613 GRSCBLROUPZFME-NSHDSACASA-N 320.411 -0.420 0 40 DBAB CN(C)C(=O)COC[C@@H]1CN(S(C)(=O)=O)Cc2cncn21 247968731 HBLZXNDICWYQAA-NSHDSACASA-N 316.383 -0.696 0 40 DBAB CC(=O)N1CCN(C(=O)c2c[nH]nc2C)C[C@@H]1C(=O)N(C)C 257321189 WANJXUYEDMTCLL-GFCCVEGCSA-N 307.354 -0.521 0 40 DBAB CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)Cn1cccn1 257343747 ZUGDTTLEDDTQNV-HNNXBMFYSA-N 314.349 -0.063 0 40 DBAB C[C@H](C(=O)NCCn1cncn1)n1nc2c(cc1=O)CCC2 585150593 WDOJAQCWPVILHO-SNVBAGLBSA-N 302.338 -0.299 0 40 DBAB NC(=O)C[C@@]1(O)COCCN(Cc2ccc3c(c2)OCCO3)C1 585280340 FUPMRLQSKCAQFK-INIZCTEOSA-N 322.361 -0.104 0 40 DBAB Cn1cncc1CN1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1 643913872 JXNAVLDQINOBIQ-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB Cn1cccc1C(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1 5961583 FULIMKIJUHJIAG-UHFFFAOYSA-N 303.274 -0.228 0 40 DBAB C[C@@H]1C[C@@H]1C(=O)NCC(=O)N1CCN(c2ncccn2)CC1 28432205 UEEFZAGEXIWXAD-NEPJUHHUSA-N 303.366 -0.103 0 40 DBAB COc1ccc(C)cc1[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O 29332401 JKMUKLKVRPGKKB-MRVPVSSYSA-N 308.338 -0.297 0 40 DBAB CCCn1nnnc1CN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 72300730 VCTCQSDSKDKQNG-IINYFYTJSA-N 321.385 -0.107 0 40 DBAB C[C@H](NC(=O)[C@@H]1C[C@@H]1C1CC1)C(=O)N1CCS(=O)(=O)CC1 97013099 MOHKKSFRYXQPKB-MVWJERBFSA-N 314.407 -0.206 0 40 DBAB COc1cc(C)n(CCNC(=O)Cn2ncccc2=O)c(=O)c1 238886281 QBBMSUIXUFQYKY-UHFFFAOYSA-N 318.333 -0.462 0 40 DBAB CC(C)Cc1cc(C(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)n(C)n1 257252934 JWTRJWFFVFFJEI-AAEUAGOBSA-N 306.366 -0.042 0 40 DBAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)Cc3ccccn3)C[C@H]12 585109141 XYFKCUIOCIMEIZ-NWDGAFQWSA-N 302.334 -0.075 0 40 DBAB Cc1nc2ncnn2c(N2C[C@@H]3C(=O)N(C)C(=O)[C@H]3C2)c1C 1888842980 XDFJNVGGWZOHGA-UWVGGRQHSA-N 300.322 -0.208 0 40 DBAB CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(Cc2cn[nH]c2)CC1 2055746155 RQLFJQDFBWGEBU-UHFFFAOYSA-N 317.397 -0.242 0 40 DBAB CC(C)C[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(N)=O 3152612 FKAIUWYFGOBTMY-VHSXEESVSA-N 317.386 -0.112 0 40 DBAB COc1ccc(NC(=O)C2CCN(S(N)(=O)=O)CC2)cn1 24649054 KCJMDOJOAITPTG-UHFFFAOYSA-N 314.367 -0.056 0 40 DBAB COCCn1nc(C(=O)N[C@H](C)Cn2ccnc2)ccc1=O 42532434 WIYOSOLTFPJNFO-LLVKDONJSA-N 305.338 -0.095 0 40 DBAB CS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)[C@@H]3C2)cc1 65385455 VNUNVMBNLHJYMF-AWEZNQCLSA-N 323.418 -0.294 0 40 DBAB CC(=O)NCCNC(=O)CN1CCCC[C@@H]1Cn1cncn1 75131923 DVBOQFKDZSSAOO-CYBMUJFWSA-N 308.386 -0.615 0 40 DBAB O=C1CCSC[C@@H](C(=O)N2CCC3(CC2)OCCO3)N1 75171075 FKMHDPJPOCSHRV-JTQLQIEISA-N 300.380 -0.026 0 40 DBAB C[C@H]1CCCN(S(=O)(=O)NCCn2cc(C(=O)O)nn2)C1 89696344 JWXYYZQFNNXMDB-VIFPVBQESA-N 317.371 -0.457 0 40 DBAB CNC(=O)N1CCN(C(=O)C(C)C)C[C@]2(CC(=O)N(C)C2)C1 96143415 MKPWPIWDNFEBMU-OAHLLOKOSA-N 310.398 -0.026 0 40 DBAB CN(C)CCCNc1c(NCCCN2CCOCC2)c(=O)c1=O 101678323 QVSSCBAYQLLWCG-UHFFFAOYSA-N 324.425 -0.220 0 40 DBAB NS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2)cc1Cl 516582992 YJIJYHZYWSUKML-UHFFFAOYSA-N 317.754 -0.441 0 40 DBAB COCCNC[C@@]1(O)CCN(C(=O)Cc2ccccc2)C[C@@H]1O 585291019 ZJRQULRFUPFNSF-RDJZCZTQSA-N 322.405 -0.211 0 40 DBAB Nc1ncnc2c1c(Cl)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 1713360 WUHZZVWKGCJQHU-YRCUVVFSSA-N 300.702 -0.722 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2)cc1 10809437 MMYMFHOSAPSSMY-UHFFFAOYSA-N 308.363 -0.111 0 40 DBAB O[C@@H]1CO[C@H](Nc2ccc(Br)cn2)[C@H](O)[C@@H]1O 36556706 PKHBYYXDXDIPJE-QQRDMOCMSA-N 305.128 -0.305 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NCCCn2cccn2)CC1 44968441 LIKHUVIGABINJO-UHFFFAOYSA-N 315.399 -0.440 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)NC[C@@H]2CCOC2)CC1 45406800 SCXQGWWNGRNGRH-JTQLQIEISA-N 305.400 -0.254 0 40 DBAB Cc1cc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc(N)n1 45724691 XBKYKPOXTWYXNK-NSHDSACASA-N 311.411 -0.324 0 40 DBAB Cc1cc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n(C)n1 48448811 AGDGWUZGSOHRJD-SNVBAGLBSA-N 300.384 -0.214 0 40 DBAB COCC(=O)NC[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2 96209444 IPMOFUSMHOEORP-HIFRSBDPSA-N 308.382 -0.369 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)cc1 100927023 SILMRXCWZDWYNF-JIQZXMICSA-N 317.297 -0.138 0 40 DBAB CC(C)N1C(=O)[C@@H](NC(=O)C(=O)NCCO)c2ccccc21 101449864 QVKCDZBJUZGIKQ-LBPRGKRZSA-N 305.334 -0.293 0 40 DBAB CS(=O)(=O)N1CCC[C@@]12CCN(Cc1c[nH]cn1)C[C@@H]2O 257340899 ZHZZFZSQDNOQHK-STQMWFEESA-N 314.411 -0.230 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(c3ncccn3)CC[C@@H]2C1 2055731543 CFEMPOLQYTYRPK-VXGBXAGGSA-N 312.395 -0.037 0 40 DBAB NC(=O)C1(N2CCCCC2)CCN(C(=O)/C=C/C(=O)O)CC1 4704177 UQPVCWXYMJICRK-SNAWJCMRSA-N 309.366 -0.040 0 40 DBAB CS(=O)(=O)c1ccc(NC(=O)CN2CCNC(=O)C2)cc1 14158766 PPRPVYIJAYNEBI-UHFFFAOYSA-N 311.363 -0.540 0 40 DBAB CCNC(=S)NCCN1CCN(C(=S)NCC)CC1 25337134 LMNHKNCNZYLLLE-UHFFFAOYSA-N 303.501 -0.018 0 40 DBAB C[C@H](NC(=O)[C@H]1C[C@@H]1C1CC1)C(=O)N1CCS(=O)(=O)CC1 97013105 MOHKKSFRYXQPKB-WCQGTBRESA-N 314.407 -0.206 0 40 DBAB Cn1cncc1CN1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1 257215081 COQCPOPXRMYEQM-ZIAGYGMSSA-N 301.350 -0.210 0 40 DBAB Cc1ncc(CN2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)cn1 257313095 URAGNZSTEXAOLY-ZIAGYGMSSA-N 314.349 -0.450 0 40 DBAB Cc1cc(CN2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)no1 257326400 WXCAHQLMFIJBNB-SNVBAGLBSA-N 316.383 -0.838 0 40 DBAB CCOCC(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C 306125964 DHKVVDWDHVRFMQ-LBPRGKRZSA-N 314.382 -0.255 0 40 DBAB CN(CCC(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O)Cc1cccnc1 585286950 OWJMPRZARMIIGF-FMKPAKJESA-N 323.393 -0.518 0 40 DBAB Cc1noc(C)c1CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1 1549162696 VKCHBTKLKJSDRF-BFHYXJOUSA-N 323.353 -0.707 0 40 DBAB CCOCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 3249119 YJZXILBFSSLBNC-UHFFFAOYSA-N 316.335 -0.148 0 40 DBAB COc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1 16850249 VPXWEJZPMOXECQ-UHFFFAOYSA-N 320.309 -0.397 0 40 DBAB N[C@H]1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1 36297132 AEGYNQGSLPUGRR-VIFPVBQESA-N 319.408 -0.554 0 40 DBAB COCCn1nc(C(=O)N[C@@H]2CCCCNC2=O)ccc1=O 42478956 CGRBQXNMMDOQQP-SNVBAGLBSA-N 308.338 -0.712 0 40 DBAB CN(C)S(=O)(=O)c1ccc(CN2CC[C@@H](C(N)=O)C2)o1 52961788 HRKLXTIHSJYKOE-SECBINFHSA-N 301.368 -0.163 0 40 DBAB COCCN1CCN(Cc2cc(=O)n(C)c(=O)n2C)C[C@@H]1C 70021000 IXMPAIUYCHRVJC-LBPRGKRZSA-N 310.398 -0.764 0 40 DBAB CS(=O)(=O)N1CC(C(=O)N2CCC3(CC2)OCCO3)C1 70817113 YWCDFMACNSGOFS-UHFFFAOYSA-N 304.368 -0.757 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccoc3C)C2)CN1C 247964598 GTHQLSQKWLTWHW-LBPRGKRZSA-N 307.350 -0.141 0 40 DBAB CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)CCN(C)C)C2 306125724 CZWQFVJEIDSDQH-LBPRGKRZSA-N 318.439 -0.010 0 40 DBAB CCn1nc(C(=O)N2CCNC(=O)C2)c2ccccc2c1=O 6788207 QXKUKVCJBWJTKL-UHFFFAOYSA-N 300.318 -0.012 0 40 DBAB O=C(C[C@H](NCCOCCO)C(=O)O)NCc1ccco1 16737516 CGABSDCTSTZMHS-NSHDSACASA-N 300.311 -0.662 0 40 DBAB CN(C)[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 32819036 BZGULPKWQHZRLP-ZDUSSCGKSA-N 316.361 -0.044 0 40 DBAB C[C@H](NC(=O)CN[C@](C)(C(N)=O)c1ccccc1)C(=O)N(C)C 101548458 GUAHHKDJRSULBL-ZBEGNZNMSA-N 320.393 -0.430 0 40 DBAB CN(C)CCCNC(=O)[C@]1(C)CN(S(C)(=O)=O)CCO1 257300992 RWLXDDWBTPLQRH-LBPRGKRZSA-N 307.416 -0.895 0 40 DBAB NCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)cnc32)C1 257322311 WFLDHOJISSELCZ-VXGBXAGGSA-N 317.349 -0.772 0 40 DBAB CCOCC(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1 257325189 WRWMJZQFGWEVDQ-QMTHXVAHSA-N 311.338 -0.490 0 40 DBAB O=C([C@H]1CN(c2ccn3nccc3n2)CCO1)N1CCOCC1 2086861210 TVGKVGCOGOFRPN-GFCCVEGCSA-N 317.349 -0.207 0 40 DBAB CO[C@H]1O[C@H](CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4156424 OBVFJYUDIWPVKD-MLGHIDQZSA-N 320.294 -0.855 0 40 DBAB OC[C@@H](O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 19926703 KWBAXCRGCVDNJM-QMMMGPOBSA-N 313.745 -0.379 0 40 DBAB C[C@H]1CN(c2ccc(CNC(=O)[C@@H](C)NC(N)=O)cn2)CCO1 65396397 GGAMHXUJLSDCGF-WDEREUQCSA-N 321.381 -0.020 0 40 DBAB CC(C)OC[C@@H](O)CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 71279718 VCZIOBSKFHGSKS-KBPBESRZSA-N 320.455 -0.423 0 40 DBAB NC(=O)COc1ccc(S(=O)(=O)NCCCO)cc1Cl 226687967 ZJKXWBKVXONRDK-UHFFFAOYSA-N 322.770 -0.135 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnn(C)c2)C[C@H]1C(=O)N(C)C 257295606 QZDALOSIJMEWSP-LBPRGKRZSA-N 307.354 -0.819 0 40 DBAB O=S1(=O)C[C@@H](O)[C@H](N(CCO)Cc2cccc(F)c2)C1 575420045 DSXVUNUWFYTNDI-CHWSQXEVSA-N 303.355 -0.222 0 40 DBAB CNC(=O)C[C@@]1(COC)CN(C(=O)c2c[nH]nc2C)CCO1 585276128 MHPJJCDFJDFZOZ-AWEZNQCLSA-N 310.354 -0.288 0 40 DBAB COCCNC(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2 2055716067 WCBPYYUOPPZTTN-NSHDSACASA-N 324.381 -0.416 0 40 DBAB C[C@H]1C[C@@H]1C(=O)NCC(=O)N1CCN(c2ncccn2)CC1 28432208 UEEFZAGEXIWXAD-RYUDHWBXSA-N 303.366 -0.103 0 40 DBAB NC(=O)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 47652761 QTZDBEJWFNEQQA-UHFFFAOYSA-N 314.319 -0.184 0 40 DBAB O=C1CCCCCN1CCNS(=O)(=O)N1CCOCC1 48253108 VWXYGINNSDWNHX-UHFFFAOYSA-N 305.400 -0.444 0 40 DBAB O=C(N[C@H]1CCSC1=O)C1CN(C(=O)c2cnccn2)C1 70809030 CQDHDPVPEXGPIN-VIFPVBQESA-N 306.347 -0.303 0 40 DBAB Cc1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)n(C)n1 72302364 PIVYVKTVUCEFHC-UHFFFAOYSA-N 316.365 -0.181 0 40 DBAB CNC(=O)[C@H]1CCCN(C(=O)[C@H](NS(C)(=O)=O)C(C)C)C1 95959141 ZOATZXLBPGGHHY-WDEREUQCSA-N 319.427 -0.455 0 40 DBAB COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C[C@H]1C(=O)OC 96028283 WXORPFRDBYGNKY-FIRGSJFUSA-N 316.306 -0.063 0 40 DBAB CN(C)C(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@H]12 96082955 KHJTULWRVHULDE-QJPTWQEYSA-N 324.406 -0.196 0 40 DBAB CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)C1CC=CC1)C2 96108347 GTWIKLSXMXBLMT-OCCSQVGLSA-N 314.407 -0.023 0 40 DBAB Cc1cn2c(n1)CC[C@@H](NC(=O)CN(C)S(C)(=O)=O)C2 97198538 NKKTXDSEZXDUOS-SNVBAGLBSA-N 300.384 -0.486 0 40 DBAB CC(C)N(C)C(=O)C1=NO[C@@]2(CCCN(C[C@H](O)CO)C2)C1 585101100 DIFCDSXQCXXEKN-WFASDCNBSA-N 313.398 -0.183 0 40 DBAB CS(=O)(=O)N[C@H]1CCc2onc(CN3CCOCC3)c2C1 2055734893 WDEYCTKDYYIATD-JTQLQIEISA-N 315.395 -0.087 0 40 DBAB C[C@@H](Sc1nccn1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 21613048 QYQSVRAQRFYQHV-SSDOTTSWSA-N 323.378 -0.237 0 40 DBAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CC1 32096619 RCLGCGNTVYRAJD-QWRGUYRKSA-N 317.411 -0.224 0 40 DBAB COc1ccc(CCN2CN=C(NS(C)(=O)=O)NC2)cc1 40387250 YQDKELRIGMNYBK-UHFFFAOYSA-N 312.395 -0.037 0 40 DBAB C[C@H]1CN(S(=O)(=O)N2C[C@H](C(N)=O)CC[C@H]2C)C[C@@H](C)O1 71818550 RFTHEZPDTVESIR-WISYIIOYSA-N 319.427 -0.074 0 40 DBAB O=C1NC(=O)c2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)ccc21 226859964 HATUGXHNNNYEEZ-JTQLQIEISA-N 324.314 -0.192 0 40 DBAB CC(C)C[C@@H](NC(=O)[C@@H]1CCC(=O)N1C)C(=O)Nc1cc[nH]n1 332833148 UWTCZYJIHMICIX-MNOVXSKESA-N 321.381 0.500 0 40 DBAB CN(C)c1nccc(N2CCN(Cc3ncnn3C)CC2)n1 336857944 WDEQQLNSZUCNGU-UHFFFAOYSA-N 302.386 -0.007 0 40 DBAB O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]12 1565544173 XDNBOWLERXRJFJ-GXSJLCMTSA-N 303.322 -0.095 0 40 DBAB CCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1ccnc1)CO2 2332243286 XOOGBVWBOLSLPF-NSHDSACASA-N 313.379 -0.312 0 40 DBAB CN1C(=O)N(C)[C@@H]2OC3O[C@H]4[C@@H](OC3O[C@@H]21)N(C)C(=O)N4C 1306500 AJRIDPUDWMSBBF-BBUKENPISA-N 314.298 -0.969 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)[C@H](C)NC(N)=O)CC2)n1 69815421 JLHOZONOEZBGNW-JTQLQIEISA-N 322.369 -0.419 0 40 DBAB CNC(=O)c1cccc([C@H]2CN(CC(N)=O)CCN2C(C)=O)c1 72367600 NLZSCLYVALUHSI-CQSZACIVSA-N 318.377 -0.263 0 40 DBAB O=C(NC1CCCC1)[C@@H]1CN(CC(=O)N2CCNC2=O)CCO1 72392162 VRXSYEZRCLHPSK-LBPRGKRZSA-N 324.381 -0.702 0 40 DBAB O=C(NCCn1nc(-n2cncn2)ccc1=O)c1cnccn1 96119948 FVLGGEXUXPJULV-UHFFFAOYSA-N 312.293 -0.956 0 40 DBAB Cn1nnnc1SCC(=O)N1CC(Oc2cccnc2)C1 238832447 GFVKBSUZAOHLAP-UHFFFAOYSA-N 306.351 -0.013 0 40 DBAB O=C(CCn1cnnn1)NCCn1cnc2ccccc2c1=O 524735412 AXHVOBKPBNPLKE-UHFFFAOYSA-N 313.321 -0.411 0 40 DBAB CN(C)C(=O)C[C@H]1CN(C(=O)/C=C/c2ccnn2C)C[C@@H]1O 585289727 MMERAGFWQMWVOU-JQBPPHQNSA-N 306.366 -0.269 0 40 DBAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCO)cc1 16691819 VHEYRWPHMHJMRV-UHFFFAOYSA-N 316.379 -0.186 0 40 DBAB CN1CCN(c2nc(CSc3nncn3C)cc(=O)[nH]2)CC1 20414471 NPAHEOMECMBHJY-UHFFFAOYSA-N 321.410 -0.058 0 40 DBAB CC(C)OCCN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 53438556 LJWKLEHLGBGPHE-ZDUSSCGKSA-N 318.439 -0.010 0 40 DBAB C[C@H](CN1CCN(C)CC1)NC(=O)[C@@H]1CCS(=O)(=O)C1 97001562 XVTRFGNDZIVTMC-VXGBXAGGSA-N 303.428 -0.827 0 40 DBAB Cn1ccc(CN2CC[C@@H](n3ccc(O)nc3=O)[C@](C)(O)C2)n1 257243563 IHODDCCZICOESG-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB COCC(=O)N(C)[C@@H]1CC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O 257285199 PGBQKMLQYRINCJ-UMVBOHGHSA-N 313.398 -0.853 0 40 DBAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1 3298133 RVGBQAQXYZIECJ-IUCAKERBSA-N 309.322 -0.276 0 40 DBAB O=C(Cn1nc(O)ccc1=O)N1CCN(c2ccccn2)CC1 23625027 VGFFYQZXJBOUIU-UHFFFAOYSA-N 315.333 -0.307 0 40 DBAB Cc1ccc(NC(=O)CN(C)CC(=O)N2CCNC2=O)nc1 69015881 ICJDKGAUKXRYIA-UHFFFAOYSA-N 305.338 -0.188 0 40 DBAB Cc1cc(C)n(C[C@H]2CN(CC(=O)N3CCNC3=O)CCO2)n1 69370403 WPTPTKFOVKUUPL-CYBMUJFWSA-N 321.381 -0.247 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H](C)n2cccn2)CC1 70040950 BFGMMHSVQYHIMF-KGLIPLIRSA-N 310.398 -0.014 0 40 DBAB CC(C)c1n[nH]c([C@@H]2CN(CCNS(C)(=O)=O)CCO2)n1 84630902 BUMYBYKEHACIGF-JTQLQIEISA-N 317.415 -0.149 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@@H](Oc2cccnn2)C1 225415157 VYYWHUSEFPQIGC-LLVKDONJSA-N 301.306 -0.287 0 40 DBAB O=C(NS(=O)(=O)C1CCC1)[C@H]1COCCN1CC(F)F 225603539 JERMWLOFGCHKKV-SECBINFHSA-N 312.338 -0.049 0 40 DBAB Cn1cnc(C(=O)NC[C@@]2(O)CCCN(c3ncccn3)C2)c1 257202598 AMOJDUDLBXYEOJ-HNNXBMFYSA-N 316.365 -0.029 0 40 DBAB CCn1nc(N2CCN(CCn3nccn3)CC2)ccc1=O 2298031332 ZVLPMPLZZAMKLK-UHFFFAOYSA-N 303.370 -0.323 0 40 DBAB O=C(Cn1nnc2ccccc2c1=O)N[C@@H]1C=CS(=O)(=O)C1 12408972 IQXMDYSUKKZFMC-SECBINFHSA-N 320.330 -0.782 0 40 DBAB Cn1c(C(=O)NC(C(N)=O)C(N)=O)c(Cl)c2ccccc21 56405770 RMTUSZUXBGRHBL-UHFFFAOYSA-N 308.725 -0.099 0 40 DBAB COc1ccnc(N2CCN(C(=O)[C@@H](C)n3cncn3)CC2)n1 71819936 JQKSCICWRNUULX-LLVKDONJSA-N 317.353 -0.014 0 40 DBAB Cc1n[nH]c(C)c1S(=O)(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O 257343628 ZTUJERTYLXIQHF-ZJUUUORDSA-N 315.399 -0.618 0 40 DBAB Cc1nc2ncnn2c(N2C[C@H]3C(=O)N(C)C(=O)[C@@H]3C2)c1C 1888842979 XDFJNVGGWZOHGA-NXEZZACHSA-N 300.322 -0.208 0 40 DBAB CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4156421 OBVFJYUDIWPVKD-VEGXAWMVSA-N 320.294 -0.855 0 40 DBAB CCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)NC)cc1 30436465 KXDZTWXWZAQUHM-UHFFFAOYSA-N 313.379 -0.197 0 40 DBAB CS(=O)(=O)NC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 40544027 AWEUGBKOMDDUNS-SNVBAGLBSA-N 310.335 -0.818 0 40 DBAB Cc1nc2c(N(C)[C@@H]3CCS(=O)(=O)C3)nc(N)nc2n1C 57279185 FMKNIFFFKRVRPV-MRVPVSSYSA-N 310.383 -0.123 0 40 DBAB O=C(C1CCCCC1)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1 217344844 XSFOJYZWQALWTO-STQMWFEESA-N 319.423 -0.064 0 40 DBAB CCN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)CC1 257268539 MMDZILOSIHVKMW-ZIAGYGMSSA-N 307.398 -0.331 0 40 DBAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)NC(=O)[C@H]12 6296275 AMADNQDNEVNUMM-AWRWRYAPSA-N 309.274 -0.575 0 40 DBAB CCN1C[C@H](C(=O)N2CCN(c3ncccn3)CC2)CC1=O 28432265 IFJRFMLVWXTPDN-GFCCVEGCSA-N 303.366 -0.006 0 40 DBAB C[C@H](NC(=O)NCCCNS(C)(=O)=O)c1nncn1C 46904666 QMADOPZVVWKIJT-QMMMGPOBSA-N 304.376 -0.885 0 40 DBAB NCc1cn(C2CCN(c3nc(N)nc4[nH]cnc34)CC2)nn1 48441257 XJJADEFWWUVHFJ-UHFFFAOYSA-N 314.357 -0.173 0 40 DBAB NC(=O)Cn1cc(NC(=O)NCc2nnc3n2CCC3)cn1 65496704 UDHVYQCILMEPTG-UHFFFAOYSA-N 304.314 -0.772 0 40 DBAB CCS(=O)(=O)NCCN1CCO[C@@H](c2nc(C)n[nH]2)C1 78892423 VHUPBCFESRZCFD-SNVBAGLBSA-N 303.388 -0.574 0 40 DBAB CN(CC(N)=O)C(=O)[C@H]1COCC(=O)N1Cc1ccccc1 89335351 ANWPIJOFHBZZSE-GFCCVEGCSA-N 305.334 -0.642 0 40 DBAB CC[C@H](N)C(=O)N1CCN(c2cc(C)nc3ncnn23)CC1 95971701 JGYUDDCMZLLRCV-NSHDSACASA-N 303.370 -0.181 0 40 DBAB CN(CCO)S(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1 226688013 JFKFUUKCKHTGHW-UHFFFAOYSA-N 322.770 -0.183 0 40 DBAB Cc1ncn(CC(=O)N2CC[C@@H](n3ccnn3)C2)c(=O)c1C 585321283 NBBPJHQWTHVRPF-GFCCVEGCSA-N 302.338 -0.075 0 40 DBAB O=C1NCCC[C@@H]1N1CCO[C@@H](C(=O)N2CCSCC2)C1 1889098177 RLHLLRVNHJKBHJ-NWDGAFQWSA-N 313.423 -0.459 0 40 DBAB CCS[C@H]1[C@@H](n2cnc3c(O)ncnc32)O[C@@H](CO)[C@H]1O 8652315 BFOSZVTVVAYRJS-YWZCALJYSA-N 312.351 -0.096 0 40 DBAB CN(C)S(=O)(=O)c1cccnc1N1CCN(CCO)CC1 19815595 DVMZLDZZCFQMEV-UHFFFAOYSA-N 314.411 -0.554 0 40 DBAB NC(=O)C(NC(=O)c1cnn(Cc2ccccc2)c1)C(N)=O 23388408 NPEAPWHCIUJRPN-UHFFFAOYSA-N 301.306 -1.000 0 40 DBAB CN1C(=O)COc2ccc(NC(=O)C(=O)NCCCO)cc21 40287093 LJHFHFDEUZHRHG-UHFFFAOYSA-N 307.306 -0.521 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2C[C@H]3C[C@@H]2C(=O)O3)CC1 75162417 ZAMQLHJAVWUUEB-NXEZZACHSA-N 302.352 -0.816 0 40 DBAB Cc1noc(C)c1CNC(=O)[C@@H]1CCCN1S(N)(=O)=O 95955347 WKYANPQLLXPDGM-JTQLQIEISA-N 302.356 -0.424 0 40 DBAB CC(=O)N1CCc2ncc(CNC(=O)c3cnn(C)c3)n2CC1 96197081 DRHQLBJUIWSCIV-UHFFFAOYSA-N 316.365 -0.049 0 40 DBAB NC(=O)CC1CCN(c2ncnc3c2cnn3CCO)CC1 97199861 ADUDUUHVPIEYEQ-UHFFFAOYSA-N 304.354 -0.090 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)NCCO)cc1F 226744000 GBRFWSMCKYGTJI-UHFFFAOYSA-N 306.315 -0.779 0 40 DBAB O=c1[nH]nc2n(c1=O)C[C@]1(CCN(Cc3ccoc3)C1)OC2 306136799 QDMYLVOAIJQSEB-CQSZACIVSA-N 304.306 -0.301 0 40 DBAB COCCNC(=O)c1cc(S(=O)(=O)NCCO)ccc1C 408607937 RCGQTMKFSGPQSM-UHFFFAOYSA-N 316.379 -0.358 0 40 DBAB CNC(=O)C[C@@]1(OC)COCCN(C(=O)c2cc(C)on2)C1 585279768 OPHYOXVYOOKXAZ-AWEZNQCLSA-N 311.338 -0.023 0 40 DBAB Cn1c(=O)c2c(nc(NN)n2Cc2ccc(F)cc2)n(C)c1=O 193586 XILCCFIWTGHMTP-UHFFFAOYSA-N 318.312 -0.093 0 40 DBAB COc1cccc(CCC(=O)NC(C(N)=O)C(N)=O)c1OC 71795592 HNHVZDWNJAQABZ-UHFFFAOYSA-N 309.322 -0.908 0 40 DBAB C[C@@H](O)CN1CCC(CN(C)CCCS(N)(=O)=O)CC1 75603088 DSZFDNIZAQWHSQ-GFCCVEGCSA-N 307.460 -0.310 0 40 DBAB O=C1CCC(C(=O)NCc2ccnc(N3CCOCC3)c2)=NN1 89884788 MRWIFERNLAVRGX-UHFFFAOYSA-N 317.349 -0.200 0 40 DBAB C[C@H](CNC(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCOCC1 89900777 WFIQGPLAAVZAIE-NEPJUHHUSA-N 319.427 -0.464 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1O 257204288 ATVYUAUHVVJPPL-GHMZBOCLSA-N 320.317 -0.301 0 40 DBAB Cc1cccc2nc(C(=O)N3C[C@@H]4NC(=O)CO[C@H]4C3)cn12 257256992 KNQSMPMXPUSUMI-JQWIXIFHSA-N 300.318 -0.018 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1 13028287 YBWUYYVFHIGKPL-KWQFWETISA-N 301.320 -0.096 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)Nc3cc(C)on3)cnc21 13531518 GNZUJWQRTFLJLA-UHFFFAOYSA-N 303.282 -0.057 0 40 DBAB CCc1nc2n(n1)C[C@H](NCc1cc(=O)n(C)c(=O)n1C)CC2 69601472 RWADZQOAIFKLBC-SNVBAGLBSA-N 318.381 -0.658 0 40 DBAB C[C@H](NC(=O)c1n[nH]c(=O)[nH]1)C(=O)N1CCc2ccccc21 69628713 DWBMLBWIWQERRH-QMMMGPOBSA-N 301.306 -0.194 0 40 DBAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCNC1=O 71921860 OCVIVIWIBUFHDS-LBPRGKRZSA-N 302.334 -0.550 0 40 DBAB CCCn1nc2c(cc1=O)CN(CCCS(N)(=O)=O)CC2 76064666 YUBLSADZZXSHOU-UHFFFAOYSA-N 314.411 -0.310 0 40 DBAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)CNS(C)(=O)=O)CC1 89621503 CSGGMRNQUPATPD-NSHDSACASA-N 321.443 -0.913 0 40 DBAB CNC(=O)CO[C@H]1CO[C@@]2(CCN(C(=O)c3ccn(C)n3)C2)C1 96072326 HEESZAYWRBUHSD-ABAIWWIYSA-N 322.365 -0.444 0 40 DBAB CNC(=O)CN1CC[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]2C1 96081423 LEVCTZNKGIXJSN-NEPJUHHUSA-N 305.382 -0.011 0 40 DBAB O=C(COc1ccccc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257283759 OZTUIKCDLXVZNF-HUUCEWRRSA-N 306.362 -0.031 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)c2cn(C)nc2C)CCN1C(C)=O 257340511 ZGLZTSILRWZDQT-LBPRGKRZSA-N 307.354 -0.853 0 40 DBAB CCN1C(=O)COc2ccc(C(=O)C[S@@](=O)CC(N)=O)cc21 526838442 LJXOHBDMWKPDTO-JOCHJYFZSA-N 324.358 -0.151 0 40 DBAB O[C@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@H](O2)[C@@H]1n1cccn1 952844998 XYBOFNQOIXWEJQ-XGFWRYKXSA-N 303.322 -0.511 0 40 DBAB biogenic,in-vitro O=C(Cn1ccc(=O)[nH]c1=O)NCc1nnc2n1CCCCC2 25667644 RFLCBQCOBKPTCA-UHFFFAOYSA-N 318.337 -0.829 0 40 DBAB CNCCCNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44901277 BFNSBYXRMQDCFI-UHFFFAOYSA-N 317.353 -0.459 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)N2CC[C@H](C(=O)O)C2)C1 62119103 COHVZDWQEYRHKJ-UWVGGRQHSA-N 304.368 -0.409 0 40 DBAB C[C@H]1CN(CCn2cncn2)CCN1c1ccc2nncn2n1 69462996 DDHHSTKPDLGESR-LBPRGKRZSA-N 313.369 -0.074 0 40 DBAB C[C@@H](O)CN1CCN(C(=O)c2ccccc2-n2cnnn2)CC1 71871167 JJCNFEQWRMHOKC-GFCCVEGCSA-N 316.365 -0.199 0 40 DBAB COc1ccc(OCc2cn(CC(=O)NCC(N)=O)nn2)cc1 227168610 IYXDOENARRRBPV-UHFFFAOYSA-N 319.321 -0.533 0 40 DBAB O=C(NCCn1cnc2ccsc2c1=O)c1c[nH]c(=O)[nH]1 238849446 JCQBSVPLZBCNLR-UHFFFAOYSA-N 305.319 -0.096 0 40 DBAB COc1cncc(S(=O)(=O)NC2(CC(=O)O)COC2)c1 1574052735 WVRPEUSYIZKRGM-UHFFFAOYSA-N 302.308 -0.388 0 40 DBAB CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(C)=O 4024767 XCLQOCSQUSRPDH-HOSYDEDBSA-N 312.278 -0.681 0 40 DBAB in-vitro O=C(CN1CC(=O)Oc2ccccc21)N[C@H]1CCS(=O)(=O)C1 4193809 CVJHVRYYDUAWJR-JTQLQIEISA-N 324.358 -0.285 0 40 DBAB CN(C)CCNC(=O)C(=O)NC[C@H]1COC2(CCCCC2)O1 5350581 TXIFFTZRBZLGSD-LBPRGKRZSA-N 313.398 -0.144 0 40 DBAB NCCNC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3 9165799 KRNOOYOQRJKLAT-UHFFFAOYSA-N 322.390 -0.295 0 40 DBAB C[C@@H]1CCCCN1CC(=O)N1CCN(S(C)(=O)=O)CC1 44890577 NDHJMAIXIRKRNL-GFCCVEGCSA-N 303.428 -0.035 0 40 DBAB CCNC(=O)CNS(=O)(=O)C1CCN(C(=O)OCC)CC1 69774971 JKWUPBZBBNKLQC-UHFFFAOYSA-N 321.399 -0.337 0 40 DBAB CCOCC(=O)N1Cc2cncn2[C@H](C(=O)N2CCCO2)C1 575405004 GIXCPLDNVFEODI-LBPRGKRZSA-N 308.338 -0.033 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 575425779 WJQSPEGNHMAHND-GHMZBOCLSA-N 319.404 -0.260 0 40 DBAB CO[C@H]1[C@@H](OC)[C@H](C)[C@@H](COS(=O)(=O)O)O[C@H]1OC 1570005722 LZNLZLMVNMSUKB-FHNUBNKASA-N 300.329 -0.157 0 40 DBAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1 3298132 RVGBQAQXYZIECJ-RKDXNWHRSA-N 309.322 -0.276 0 40 DBAB O=C1COCC(=O)OCCOCCSCCOCCO1 5573098 KRKIOBBKQQFGOP-UHFFFAOYSA-N 308.352 -0.131 0 40 DBAB CCOCCCNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 40497664 USWPDFDBXVCXLI-UHFFFAOYSA-N 320.349 -0.211 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C1 41131618 SCGWEXTXWUOLOZ-SNVBAGLBSA-N 322.365 -0.425 0 40 DBAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NC[C@@H]1CCOC1 41370127 WDKWKBZHEZAYMJ-JTQLQIEISA-N 303.318 -0.158 0 40 DBAB COC(=O)[C@@H]1CC12CCN(C(=O)CN1C(=O)CCC1=O)CC2 575414153 REEQULTZWOEREP-JTQLQIEISA-N 308.334 -0.063 0 40 DBAB O=C(C1CC(O)C1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1 1565550289 XSSXWITVCWMNOD-UHGWMABZSA-N 314.407 -0.075 0 40 DBAB Cn1ccnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)c1=O 1889001336 XPFNUANGWNHJEN-LLVKDONJSA-N 324.406 -0.439 0 40 DBAB NC(=O)c1ccc(NC(=O)CCC(=O)N2CCNC(=O)C2)cc1 61720987 HUHSHYHRGUZCNG-UHFFFAOYSA-N 318.333 -0.537 0 40 DBAB Cc1cc(C)c(C)c(OCCC(=O)NC(C(N)=O)C(N)=O)c1 72271265 KWPFTJJBORLAJL-UHFFFAOYSA-N 307.350 -0.164 0 40 DBAB CS(=O)(=O)N1Cc2cncn2[C@H](C(=O)N2CCCCO2)C1 247545331 UJFMZIPCFWCGBZ-NSHDSACASA-N 314.367 -0.247 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1O 257220899 DMSFSNYSRAWOML-CHWSQXEVSA-N 318.370 -0.201 0 40 DBAB C[C@H]1OCCN[C@@H]1C(=O)Nc1ccc(N2CCNCC2)cn1 262246792 SEUUEHOPKGECQK-RISCZKNCSA-N 305.382 -0.193 0 40 DBAB COc1nc(CNC(=O)c2ccno2)nc(N2CCOCC2)n1 575604352 WXJDIGGJODKGRF-UHFFFAOYSA-N 320.309 -0.365 0 40 DBAB CO[C@]1(CC(N)=O)COCCN(C(=O)Cc2cccnc2)C1 585278942 JLMBMISTIIDBJQ-HNNXBMFYSA-N 307.350 -0.257 0 40 DBAB CON(C)c1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1 538934 GCJYOZCTODZEQR-UHFFFAOYSA-N 307.314 -0.179 0 40 DBAB CCS[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1NC(=O)C(F)(F)F 4994336 IQEQVFXEZMBRJQ-HEIBUPTGSA-N 319.301 -0.774 0 40 DBAB C[C@H]1CN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)C[C@@H](C)O1 40505737 LLISRCQWRFLPRV-DTORHVGOSA-N 318.333 -0.129 0 40 DBAB CCc1nnc(CN2CCN(CC(=O)NCCOC)CC2)o1 58007352 YGJBNVPHGKFTIL-UHFFFAOYSA-N 311.386 -0.488 0 40 DBAB CN(C)C(=O)CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 58191459 XOWMBWBXZZQRJD-UHFFFAOYSA-N 318.333 -0.716 0 40 DBAB COC(=O)Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=O 67350315 JSMPSNJQZRDLCE-UHFFFAOYSA-N 316.335 -0.958 0 40 DBAB CC[C@@H](C)NC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 170336078 BWTDVUHRYKECMM-SECBINFHSA-N 313.379 -0.135 0 40 DBAB CN1C(=O)C2(CCN(C(=O)CO)CC2)C[C@@H]1Cc1cnccn1 257253250 JYDGZLAQYXXIHK-ZDUSSCGKSA-N 318.377 -0.149 0 40 DBAB COCC(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1 22470727 YZXZDTBFYATYLX-UHFFFAOYSA-N 304.306 -0.585 0 40 DBAB biogenic CS(=O)(=O)NCCCNC(=O)[C@H]1COc2ccccc2O1 44706289 KXWRIPNGOJHCIH-GFCCVEGCSA-N 314.363 -0.118 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCCN1C[C@H](O)Cn1cccn1 51734978 DSKMVBAQLNDVJO-OLZOCXBDSA-N 316.427 -0.352 0 40 DBAB C[C@@H](N1CCN([C@@H](C)S(=O)(=O)O)CC1)S(=O)(=O)O 59710938 XWGRYGKFRRLUQQ-OCAPTIKFSA-N 302.374 -0.928 0 40 DBAB CCOC(=O)[C@@H]1CCCN(CC(=O)NCCC(=O)OC)C1 66862875 KGBSFWNYTBWMLE-LLVKDONJSA-N 300.355 -0.059 0 40 DBAB CS(=O)(=O)NCCCCN1CCN(c2ncccn2)CC1 69707682 KJVHOWUGRVIVTA-UHFFFAOYSA-N 313.427 -0.072 0 40 DBAB CNC(=O)[C@@]1(C)CN(C2CCN(S(C)(=O)=O)CC2)CCO1 72379568 FBJNGJCEDJGNLC-CYBMUJFWSA-N 319.427 -0.753 0 40 DBAB C[C@@H]1CN(C[C@H](O)CN[C@@H]2CCc3ncnn3C2)C[C@@H](C)O1 75132576 BAHZSJICSPGHPE-AAVRWANBSA-N 309.414 -0.347 0 40 DBAB CCc1n[nH]c([C@@H]2CN(C(=O)CCn3ccnn3)CCO2)n1 89289750 DTOOLSLAFQUFJG-JTQLQIEISA-N 305.342 -0.051 0 40 DBAB O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CC[C@H](Oc2cccnn2)C1 225414733 UQRJVMPUQVVMND-QMMMGPOBSA-N 303.278 -0.853 0 40 DBAB Cn1nccc1C(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257275369 NPATXNSDFWJVBX-YRGRVCCFSA-N 308.382 -0.236 0 40 DBAB C[C@H]1C[C@@H](N2CCOCC2)CN1C(=O)NCc1ncn(C)n1 332818394 TVISLKJMMAMZMA-NWDGAFQWSA-N 308.386 -0.180 0 40 DBAB CN1C(=O)c2ccccc2[C@@H]1CNC(=O)[C@H]1CCS(=O)(=O)N1 529997383 YSZSDNCZKFCVEI-NEPJUHHUSA-N 323.374 -0.379 0 40 DBAB C[C@H]1Cc2cc(CC(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1 585285746 RKWUAKUWGKBGLG-JKNWXXDZSA-N 307.346 -0.211 0 40 DBAB COc1ccc(NC(=O)/C=c2\[nH]c(=O)/c(=C\C(=O)O)s2)cc1 5242805 VJAGWHSOSISATO-QXZILWSFSA-N 320.326 -0.271 0 40 DBAB CN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 5629450 PWWIXCSVGJAFFW-UHFFFAOYSA-N 301.302 -0.008 0 40 DBAB CNC(=O)NC(=O)CN1C[C@@H](C(=O)NC)Oc2ccccc21 7253914 WFRMXFTYZLPRIW-NSHDSACASA-N 306.322 -0.544 0 40 DBAB COCC(=O)NC[C@H]1OC[C@@H](NCc2ccc(C)cc2)[C@@H]1O 96111595 MXIIOEKZAYMDBH-FMKPAKJESA-N 308.378 -0.024 0 40 DBAB biogenic,in-vitro CC(=O)NCc1nnn2c1CN(C(=O)c1ccno1)CCC2 96259507 ZKJMQQFPDGFFNZ-UHFFFAOYSA-N 304.310 -0.052 0 40 DBAB O=C1CN(C(=O)CN2CC[C@H](CNc3ccccn3)C2)CCN1 97200588 SCAQFANIPISTIO-CYBMUJFWSA-N 317.393 -0.226 0 40 DBAB CN1CC2(CN(c3ncccn3)C2)OC[C@H]1C(=O)N1CCCO1 248027583 NBUXWBKZLBARRP-LBPRGKRZSA-N 319.365 -0.470 0 40 DBAB CC(=O)N1CCN(Cc2nccn2C)C[C@H](C(=O)N(C)C)C1 257252549 JVEARCLLZZPIMT-ZDUSSCGKSA-N 307.398 -0.211 0 40 DBAB Cn1c(C(=O)N2CCC3(CC2)CNC(=O)CO3)cccc1=O 1565544526 JZJYLWJNIXJASQ-UHFFFAOYSA-N 305.334 -0.494 0 40 DBAB CN(C)CCNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CCC2 6719825 DBNZNJCJIGGHBT-UHFFFAOYSA-N 324.406 -0.048 0 40 DBAB Cn1nc(N2CCN(c3ccc(O)cc3)CC2)c(=O)n(C)c1=O 7975796 OUBPDBDNRVEYHH-UHFFFAOYSA-N 317.349 -0.489 0 40 DBAB Cc1cc(C)n(C[C@@H]2CN(CC(=O)N3CCNC3=O)CCO2)n1 69370398 WPTPTKFOVKUUPL-ZDUSSCGKSA-N 321.381 -0.247 0 40 DBAB CC(=O)N1CCC[C@@H]1c1cnc(CCC(=O)NCC(N)=O)cn1 72366910 JOOBVZMPLGRQHZ-CYBMUJFWSA-N 319.365 -0.306 0 40 DBAB CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2nccn2C)[C@@H]1O 77264925 GDVKQVQFQMZORH-WZRBSPASSA-N 311.386 -0.654 0 40 DBAB biogenic,in-vitro O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccco1 96103360 DUNUKCNXMGNHFY-UHFFFAOYSA-N 300.278 -0.153 0 40 DBAB CNC(=O)CCNS(=O)(=O)c1cc2oc(=O)[nH]c2cc1C 227161639 AGSSPUIRTCKMIP-UHFFFAOYSA-N 313.335 -0.156 0 40 DBAB CC(C)(C(=O)N1CCO[C@@H](c2nccnc2N)C1)n1cncn1 257280612 OLOKGWMHAFBQLH-SNVBAGLBSA-N 317.353 -0.015 0 40 DBAB Cc1cn([C@H]2C[C@H](OC(=O)C(C)C)[C@H](CO)O2)c(=O)[nH]c1=O 62379 SSHSLSTUIDHENC-GARJFASQSA-N 312.322 -0.307 0 40 DBAB C[C@@H](NC(N)=O)C(=O)NCc1ccc(N2CCOCC2)nc1 11128299 RSBQSHOIHCMPQP-SNVBAGLBSA-N 307.354 -0.409 0 40 DBAB CC(=O)N[C@H](C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)C(C)C 29191197 BPEPTRFOJRYLKR-NEPJUHHUSA-N 319.427 -0.313 0 40 DBAB O=S1(=O)C[C@@H](O)[C@@H](N2CCN(Cc3ccccn3)CC2)C1 32865555 DHAOFMCUBKIZJY-UONOGXRCSA-N 311.407 -0.643 0 40 DBAB CC(=O)N1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1 101442300 OYBUAQAALXUTEO-UHFFFAOYSA-N 314.345 -0.042 0 40 DBAB COCCN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565543895 AKNBWKJPXKMNKA-BJJPWKGXSA-N 308.378 -0.168 0 40 DBAB O=C1CC(=O)NC(NNS(=O)(=O)c2ccc(Cl)cc2)=N1 1651118 MSVUIFJLFKHHEV-UHFFFAOYSA-N 316.726 -0.475 0 40 DBAB O=C(CCN1C(=O)c2ccccc2C1=O)NCS(=O)(=O)O 1678918 KHJQXGSHWKPWJC-UHFFFAOYSA-N 312.303 -0.366 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(O)nn2)cc1 3418307 XJCSRFHBYBLDLU-UHFFFAOYSA-N 322.346 -0.198 0 40 DBAB CC(=O)N[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)C(C)C 24776327 RNQLMXXPDUFONL-LBPRGKRZSA-N 319.427 -0.359 0 40 DBAB NC(=O)C(NC(=O)c1cc(-c2cccc(F)c2)no1)C(N)=O 47074384 XCLPJIYAKOLPGE-UHFFFAOYSA-N 306.253 -0.450 0 40 DBAB CCS(=O)(=O)N1CCC(NC(=O)c2ccnn2C)CC1 63501943 YDSZEVHQVDLHIR-UHFFFAOYSA-N 300.384 -0.036 0 40 DBAB Cc1cc(C)n(C2CN(Cc3cc(=O)n(C)c(=O)n3C)C2)n1 69972108 ZJLHTLWNFXGSDS-UHFFFAOYSA-N 303.366 -0.046 0 40 DBAB CC1([C@H]2C[C@@](C)(Cn3ccc(=O)[nH]c3=O)OC2=O)OCCO1 1590971 FHIGOTJBGNICSN-ZANVPECISA-N 310.306 -0.379 0 40 DBAB CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2cnccn2)CC1 27629914 KXIYPYJOIXLKLQ-LLVKDONJSA-N 306.370 -0.167 0 40 DBAB C[C@@H](C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)n1cccn1 65452003 KETQALDXZXCQLE-WDEREUQCSA-N 300.384 -0.016 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCC[C@@H](n2cccn2)C1 69432057 WEZQGIYJIKYCQZ-LLVKDONJSA-N 300.384 -0.014 0 40 DBAB Cc1cc(C)n(C2CN(C[C@H](O)CN3CCN(C)CC3)C2)n1 71880930 PUAZJTHPEUUQBB-MRXNPFEDSA-N 307.442 -0.035 0 40 DBAB CC(=O)N1CCOC[C@]2(CN(Cc3cnn(C)c3)CCO2)C1 96229530 WKMMBZZWGCPEAE-HNNXBMFYSA-N 308.382 -0.130 0 40 DBAB COCC(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CCO2)C1 585093711 ZIBOBMYAUDGJAW-NSHDSACASA-N 300.355 -0.502 0 40 DBAB Nc1no[n+]([O-])c1C(=O)NC[C@@H](CC(=O)O)c1ccccc1 4625586 RKWIVQIJVHDWRA-SECBINFHSA-N 306.278 -0.122 0 40 DBAB CS(=O)(=O)c1ccc(N2CCNCC2)c(S(C)(=O)=O)c1 15021293 RQHNMARLZQGRBN-UHFFFAOYSA-N 318.420 -0.097 0 40 DBAB Cn1ncc2c(=O)n(CCC(=O)NC[C@H]3CCCO3)cnc21 44896566 BXZAZRYKHIQACK-SNVBAGLBSA-N 305.338 -0.185 0 40 DBAB CN(C[C@@H]1CCCCO1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C 53577132 JQXQMHUKOZNDPQ-VIFPVBQESA-N 307.354 -0.034 0 40 DBAB CC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 67364786 CXCWLOFOZASSJJ-VXGBXAGGSA-N 302.396 -0.204 0 40 DBAB COCC(=O)N1Cc2nccn2C[C@@H](CN2CCN(C)CC2)C1 96067032 OJASVLVAJDRAMK-CQSZACIVSA-N 321.425 -0.265 0 40 DBAB COc1cc(OC)c2c(c1)C(=O)N(CC(=O)O)S2(=O)=O 843302521 ONNDQVXQQAXTAS-UHFFFAOYSA-N 301.276 -0.067 0 40 DBAB CN(C)c1ccnc(N2CCN(Cc3ncnn3C)CC2)n1 2086882967 HINYAHOHLXUJBM-UHFFFAOYSA-N 302.386 -0.007 0 40 DBAB CN(C)S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1 5509088 XKOKQFMMYPATFN-UHFFFAOYSA-N 307.397 -0.728 0 40 DBAB CC1=NCCN1S(=O)(=O)C(F)(F)C(=O)N1CCOCC1 19203105 ZQAGVTPFLAAGHQ-UHFFFAOYSA-N 311.310 -0.498 0 40 DBAB CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)NCC(F)(F)F 54991329 BRHFSYLUQHMJQE-MRVPVSSYSA-N 324.303 -0.025 0 40 DBAB NC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 59286406 PETBZKSYXCNNNH-LAEOZQHASA-N 300.384 -0.686 0 40 DBAB COC(=O)CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1COCCO1 71908082 VAUOQGNXWCFNLA-RYUDHWBXSA-N 301.339 -0.028 0 40 DBAB Cc1nnc(CN(C)[C@H]2CCN(CCCS(N)(=O)=O)C2)o1 78891371 COTBVZZLKFWNTC-NSHDSACASA-N 317.415 -0.437 0 40 DBAB O=C(O)[C@H]1CCCN1C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100120034 RAPHDROTCZRLOT-DQYMBCKPSA-N 318.329 -0.131 0 40 DBAB CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)[C@H]1CCNC1 521394611 ULOGVOOAIZOXQC-VIFPVBQESA-N 301.343 -0.093 0 40 DBAB Cn1c(=O)oc2ccc(S(=O)(=O)N(CCO)CCO)cc21 5034823 HZRWNYGXYKEBIF-UHFFFAOYSA-N 316.335 -0.893 0 40 DBAB CCOC(=O)[C@@H]1CCCN(c2c(N)n(CC)c(=O)[nH]c2=O)C1 7004852 YIDDXZZOISDEOT-SECBINFHSA-N 310.354 -0.082 0 40 DBAB Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1Br 13542861 KISUPFXQEHWGAR-QYNIQEEDSA-N 306.116 -0.771 0 40 DBAB CC(C)COc1ccccc1CNC(=O)NC(C(N)=O)C(N)=O 50099388 ZGGVQJYJMCWONB-UHFFFAOYSA-N 322.365 -0.140 0 40 DBAB CN(CC(N)=O)CC(=O)NCc1cccc(N2CCCC2=O)c1 51827768 FVTKXCRPMRNRCZ-UHFFFAOYSA-N 318.377 -0.153 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)CN3CCCCCC3)C[C@H]2O)CC1 257227112 FNSOBVGJEQTQDT-HZPDHXFCSA-N 324.469 -0.319 0 40 DBAB CNC(=O)[C@]1(C)CN(C(=O)CCc2cc(OC)no2)CCO1 257338825 YZBZMCPYLKTIBN-AWEZNQCLSA-N 311.338 -0.021 0 40 DBAB CN(C(=O)Cc1nc2ccccc2[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O 585285389 BOVVPQIPGRJFPT-JMSVASOKSA-N 305.334 -0.316 0 40 DBAB COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1 8298030 TUPSZVMDCIITJG-BNOWGMLFSA-N 323.397 -0.757 0 40 DBAB biogenic,in-vitro Cn1nc(N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O 8402789 PVPBPVUONUNCEH-UHFFFAOYSA-N 319.321 -0.966 0 40 DBAB COc1ccc(CCNC(=O)C(=O)NCCCO)cc1OC 32116952 ZBGLGDFMKPXINR-UHFFFAOYSA-N 310.350 -0.139 0 40 DBAB O=S1(=O)CC[C@H](NCCCO[C@@H]2CCS(=O)(=O)C2)C1 40177498 SFWBCUGKEQJEPS-WDEREUQCSA-N 311.425 -0.643 0 40 DBAB CCOC(=O)CN(C)C(=O)Cn1nnc2ccccc2c1=O 60194345 CYAHEKWUYQYQEA-UHFFFAOYSA-N 304.306 -0.187 0 40 DBAB CN(C)C(=O)CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 71283166 GEEAPLINQLHLHB-NWDGAFQWSA-N 311.382 -0.424 0 40 DBAB Cn1c(CNC(=O)c2c[nH]c3c(cnn3C)c2=O)n[nH]c1=S 95456869 VACDAMHKGUPCDZ-UHFFFAOYSA-N 319.350 -0.017 0 40 DBAB NC(=O)N1CCCn2c(nc(CNC(=O)CC3CC3)cc2=O)C1 96197646 RRYRVOWJLMTAHD-UHFFFAOYSA-N 319.365 -0.056 0 40 DBAB O=C1CCC(C(=O)NCc2nc(-c3ccc[nH]c3=O)no2)=NN1 225804882 YQNIRHAKHQHDJA-UHFFFAOYSA-N 316.277 -0.693 0 40 DBAB CC(=O)O[C@@H]1O[C@H]2[C@H](OC(=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 4656447 JBXFFCVIQJCKLE-DSPMHBFJSA-N 302.235 -0.937 0 40 DBAB CN(Cc1nc(N)nc(N)n1)Cc1nc2ccccc2c(=O)[nH]1 17287118 KEHANGFFCJASJE-UHFFFAOYSA-N 312.337 -0.096 0 40 DBAB COc1cc(C)nc(N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)n1 69810815 JNFATDFJBPMFKM-NSHDSACASA-N 319.365 -0.279 0 40 DBAB NC(=O)[C@H]1CNCCN1C(=O)CCn1ncc2ccccc21 257205393 AYVASYPSDMTQKE-CYBMUJFWSA-N 301.350 -0.288 0 40 DBAB CN1C(=O)[C@@H]2[C@H](C1=O)[C@]13CC[C@H]2C(=O)N1C[C@@H]1CNC[C@H]3C1 1775967260 VNRUQIFDVPRRHM-NSYQNHCBSA-N 303.362 -0.552 0 40 DBAB CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCNC(=O)C2)cc1 27085485 DDODCDSLSWTCBR-QPJJXVBHSA-N 323.374 -0.434 0 40 DBAB Nc1nccnc1C(=O)NC[C@@]1(N2CCOCC2)CCSC1 31937826 IOWUWGLDPGZKBT-AWEZNQCLSA-N 323.422 -0.004 0 40 DBAB NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)CN1CCOCC1 72388682 VTYCLPHBWUBCDW-LLVKDONJSA-N 307.354 -0.496 0 40 DBAB CS(=O)(=O)N[C@@H]1CCN(C(=O)CO)[C@H]1Cc1ccccc1 96261365 FAOSRLYPGMLFHR-OLZOCXBDSA-N 312.391 -0.260 0 40 DBAB O=C(N[C@@H]1C=CS(=O)(=O)C1)OCCOCCOCCO 217418827 UWEOFVLGINDIHW-SNVBAGLBSA-N 309.340 -0.951 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)NC[C@]2(O)CCOC2)cc1 229634535 PKMMCXCTBJTBLY-CYBMUJFWSA-N 315.347 -0.097 0 40 DBAB C[C@@]1(NNc2ccc(C(=O)O)cc2)CS(=O)(=O)C[C@@H]1O 575420993 LXUPUBJHLLZJKO-CMPLNLGQSA-N 300.336 -0.151 0 40 DBAB Cc1ncn(CC(=O)N2CC[C@H](n3ccnn3)C2)c(=O)c1C 585321284 NBBPJHQWTHVRPF-LBPRGKRZSA-N 302.338 -0.075 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 1615748473 HCXRIKSDZFNPII-CHWSQXEVSA-N 300.380 -0.009 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)c1 2056224354 HEAYGCBVKPNAPK-STQMWFEESA-N 314.349 -0.060 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@H](O)[C@@H]4O)cc1 4906148 SILMRXCWZDWYNF-JOGIVDDZSA-N 317.297 -0.138 0 40 DBAB COCCNC(=O)Cn1nc2n(C)c3ccccc3n2c1=O 12145272 CBHZJPMTFLQDFQ-UHFFFAOYSA-N 303.322 -0.250 0 40 DBAB Nc1cc(Cl)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 31728961 YBYUQJYDWFXQDB-PPZZJSARSA-N 300.702 -0.722 0 40 DBAB CC(=O)N[C@H]1CCN(C(=O)/C=C/c2cnn(C)c2)CC[C@@H]1O 585290369 QPCHYEGGOIACNL-NVFZZLLCSA-N 306.366 -0.079 0 40 DBAB CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 13425187 AVNJCDRLZOVEDM-GCDPNZCJSA-N 323.353 -0.716 0 40 DBAB biogenic COc1ccc(S(=O)(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)cc1 16217322 GSUFPFBWRXVDGX-UHFFFAOYSA-N 322.302 -0.342 0 40 DBAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccco1 20465005 OEUCHCOKXOQRDU-ZOBORPQBSA-N 310.350 -0.406 0 40 DBAB biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(N)=O)cc1 22229484 CIOPIQNNBLGEFW-UHFFFAOYSA-N 313.379 -0.483 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1ccc(F)cc1 33897509 AFGODEYBHQJDIW-UHFFFAOYSA-N 304.285 -0.104 0 40 DBAB O=C(N[C@@H]1CCSC1=O)C1CN(C(=O)c2cnccn2)C1 70809028 CQDHDPVPEXGPIN-SECBINFHSA-N 306.347 -0.303 0 40 DBAB CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O 77264519 QGSZSNYTURXCME-UPJWGTAASA-N 300.380 -0.546 0 40 DBAB biogenic,in-vitro O=C(CN1CCN(C[C@H](O)C2CC2)CC1)NC[C@@H]1CCCO1 85436840 XLFQJMIVFHUWDG-GJZGRUSLSA-N 311.426 -0.330 0 40 DBAB c1ccc(-c2nnn(Cc3cn(Cc4nn[nH]n4)nn3)n2)cc1 409086503 VUBHNEBDTKIZPI-UHFFFAOYSA-N 309.297 -0.459 0 40 DBAB C[C@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 4945656 CUFBCKDEWDXAAB-JTQLQIEISA-N 321.381 -0.195 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCCOC(C)C 12391792 ILJVOOHRRYQRHV-UHFFFAOYSA-N 305.356 -0.535 0 40 DBAB CN1CCN(c2cc(CNC(=O)Cn3cnnn3)ccn2)CC1 48335798 ZUACXEARBSJEKW-UHFFFAOYSA-N 316.369 -0.864 0 40 DBAB COCCN(CC(N)=O)S(=O)(=O)c1c(C)nn(C)c1C 58342237 QAZCVZVUYWHQLH-UHFFFAOYSA-N 304.372 -0.841 0 40 DBAB CC(=O)N1CCN(S(=O)(=O)c2cn(C)c(Cl)n2)CC1 84718349 CMLXBZGXJZBCEB-UHFFFAOYSA-N 306.775 -0.074 0 40 DBAB CN(C)CCO[C@H]1CN(C(=O)c2cnccn2)[C@@H]2COC[C@@H]21 96184990 SBPBUCKEBMXNIX-YUTCNCBUSA-N 306.366 -0.106 0 40 DBAB CN(C)c1cncc(O[C@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C2)n1 225397957 FHIHGEKFYDPQOC-WDEREUQCSA-N 319.365 -0.199 0 40 DBAB CC(C)C(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1COC1)C2 604381820 QAPKVBNVWOSXSI-CYBMUJFWSA-N 309.410 -0.361 0 40 DBAB biogenic,in-vitro Nc1nccnc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 40477678 NREUPJMHOJPJMB-UHFFFAOYSA-N 321.362 -0.321 0 40 DBAB CCN1CCN(C(=O)[C@@H](C)N2CCN(C[C@H](C)O)CC2)CC1 69697321 PZULIVSWYARSAI-LSDHHAIUSA-N 312.458 -0.463 0 40 DBAB CC(=O)N[C@H](C)C(=O)N1CCCN(CC(=O)N2CCCC2)CC1 73705303 PXYOYCVFPBDFIL-CYBMUJFWSA-N 324.425 -0.332 0 40 DBAB COCCN1CCC(CNC(=O)c2ccc(=O)n(C)n2)CC1 89741021 BNLHZDHJQQPWTK-UHFFFAOYSA-N 308.382 -0.132 0 40 DBAB Cc1cc(C)n(CC(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)n1 257215377 CPVCMFCWICLTIM-ZDUSSCGKSA-N 307.398 -0.269 0 40 DBAB CN1C(=O)C2(CCN(C(=O)CO)CC2)C[C@H]1Cc1cnccn1 257253249 JYDGZLAQYXXIHK-CYBMUJFWSA-N 318.377 -0.149 0 40 DBAB COCCNC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1 408998895 PJPUGFFOJCMMJT-LLVKDONJSA-N 309.322 -0.218 0 40 DBAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCNC(=O)C1 26485434 GCBWGSRSCIEGPL-QMMMGPOBSA-N 303.322 -0.385 0 40 DBAB C[C@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C[C@H](C)O1 40479515 STIASXHXVPGMAG-PZIAFJOJSA-N 307.350 -0.267 0 40 DBAB C[C@H]1COCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 44912334 HBUVLWOAMHLXRO-VIFPVBQESA-N 318.333 -0.507 0 40 DBAB NC(=O)N[C@@H](CO)C(=O)N1CCN(CC2CCCCC2)CC1 95979932 KNIPRRGXIBJTHK-ZDUSSCGKSA-N 312.414 -0.260 0 40 DBAB Cn1cccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)c1=O 245015303 LUYPPGTWVFMOSJ-UHFFFAOYSA-N 318.333 -0.458 0 40 DBAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)c1cn(C)cn1 257294780 QVRMEKFFHVIQGX-OAHLLOKOSA-N 316.365 -0.077 0 40 DBAB O=C(c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2)N1CC(O)C1 2055713721 CFHOAHPDFHPIKY-NSHDSACASA-N 318.377 -0.115 0 40 DBAB O=C(CN1CC(=O)Oc2ccccc21)N[C@@H]1CCS(=O)(=O)C1 2706724 CVJHVRYYDUAWJR-SNVBAGLBSA-N 324.358 -0.285 0 40 DBAB Cn1c(COc2ccc(-n3cnnn3)cc2)cc(=O)n(C)c1=O 11423623 XORGQAKHRPIPRY-UHFFFAOYSA-N 314.305 -0.361 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@H]3C2=O)c1 16399241 AVFRBVPLNNJIIL-ISFYIQIJSA-N 317.297 -0.138 0 40 DBAB CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1 20465202 UWPHURIVSMLSCC-LTIDMASMSA-N 320.389 -0.330 0 40 DBAB biogenic,in-vitro CN(C)C1(C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)CCC1 95966814 YAMXUCJPKKKPTF-UHFFFAOYSA-N 322.409 -0.580 0 40 DBAB O=C(c1cnccn1)N1C[C@H]2OCC(=O)N(CC3CC3)[C@@H]2C1 96246343 MOHPNHKTWQFCMS-CHWSQXEVSA-N 302.334 -0.062 0 40 DBAB CN(C)C(=O)CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)O)cc2)C1 257275757 NQTOCXABAMTDAH-ZIAGYGMSSA-N 322.361 -0.174 0 40 DBAB CC(C)[C@@H](C)NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C 17056750 IOMDBMGPDWHIJT-SNVBAGLBSA-N 321.381 -0.016 0 40 DBAB CS(=O)(=O)NCCNC(=O)c1ccc(-n2cncn2)cc1 29681449 HPIOXFWAGMFUCC-UHFFFAOYSA-N 309.351 -0.454 0 40 DBAB CCOC(=O)N1CCN([C@@H](CC(=O)OC)C(=O)OC)CC1 35804768 HPUBSSZILWIBEM-JTQLQIEISA-N 302.327 -0.135 0 40 DBAB O=C(CN1CCN(c2ncccn2)CC1)NC[C@@H]1CCCO1 36058323 XASBLJGWKRPZLQ-ZDUSSCGKSA-N 305.382 -0.106 0 40 DBAB CN1CCN(c2cc(CNC(=O)[C@H]3CCC(=O)N3)ccn2)CC1 65393027 MGXUGANSRQEGKN-CYBMUJFWSA-N 317.393 -0.272 0 40 DBAB COCC(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2 96108402 INSWPGIYLWFNJP-YGRLFVJLSA-N 310.329 -0.169 0 40 DBAB CN(C)c1ccc(O[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C2)nn1 225442832 AEHMYLYSSAJXDN-GHMZBOCLSA-N 319.365 -0.199 0 40 DBAB CNC(=O)C[C@]1(COC)CN(C(=O)Cn2cccn2)CCO1 585277887 YTNKXXKWIBEJPB-CQSZACIVSA-N 310.354 -0.737 0 40 DBAB Cn1nc(/C=C/c2ccccc2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 4512021 DLRRBXLWLFJWPF-CMDGGOBGSA-N 311.301 -0.217 0 40 DBAB CC(=O)N1CCN(C(=O)CNc2ccccc2C(N)=O)CC1 22802682 GQBIKCADYXLIOC-UHFFFAOYSA-N 304.350 -0.112 0 40 DBAB COc1nccnc1O[C@H]1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C1 225388908 ZQBBURORGRFNIW-QWRGUYRKSA-N 320.349 -0.057 0 40 DBAB CCc1cc(C(=O)N2C[C@@H]3OCC(=O)N(CCOC)[C@H]3C2)no1 257301280 RXTDBEKKJCBJEO-STQMWFEESA-N 323.349 -0.065 0 40 DBAB CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 390822403 TTXVPMATRDJQIA-BKUVIOGVSA-N 304.251 -0.342 0 40 DBAB O=C(C1CC1)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1 514289275 HDGLBAFVQXTRLX-ZJUUUORDSA-N 309.347 -0.258 0 40 DBAB biogenic,in-vitro COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2cnc[nH]2)nn1 1549159245 RLENXLGGDPDBHH-YNEHKIRRSA-N 308.342 -0.934 0 40 DBAB CNC(=O)NC(=O)[C@H](C)N1C(=O)c2ccccc2S1(=O)=O 12780346 FKOWJFWNWNORTH-ZETCQYMHSA-N 311.319 -0.325 0 40 DBAB Cc1csc(=O)n1CC(=O)N1CCC2(CC1)NC(=O)NC2=O 12890197 SMTJREGAANGFGV-UHFFFAOYSA-N 324.362 -0.581 0 40 DBAB CC[C@H](C)NC(=O)CN1CCN(CCC(=O)NC(N)=O)CC1 69350345 NBSRMWYDCYDJFL-NSHDSACASA-N 313.402 -0.896 0 40 DBAB C[C@@H](Cc1c(F)cccc1F)NC(=O)NC(C(N)=O)C(N)=O 71819667 INEYMAXGFCPRTG-LURJTMIESA-N 314.292 -0.466 0 40 DBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CC(n3cccn3)C2)C1=O 75133201 MGRIELJZEBSCSL-CQSZACIVSA-N 320.353 -0.509 0 40 DBAB CCc1nsc(N2CCN(CCS(N)(=O)=O)CC2)n1 76063049 SPULNJQQXWLKRO-UHFFFAOYSA-N 305.429 -0.489 0 40 DBAB O=C(c1ccccc1)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1 217343546 DRVYITMTGBQPDT-OLZOCXBDSA-N 313.375 -0.331 0 40 DBAB CC(=O)N1CCN(C(=O)CCn2nccc2C)C[C@@H](C(N)=O)C1 257294838 QVYBZJNICMEUEI-ZDUSSCGKSA-N 321.381 -0.626 0 40 DBAB Cn1nc(C(=O)NCCn2cnc(C3CC3)cc2=O)ccc1=O 390829254 XUWSRRJZFQCLII-UHFFFAOYSA-N 315.333 -0.356 0 40 DBAB C[C@@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)N2CCOCC2)C1 521398240 DRBQRDRMRYBYJK-ZYHUDNBSSA-N 302.396 -0.237 0 40 DBAB O=C1C=C(Nc2cccc(C(=O)N3CCNC(=O)C3)c2)CN1 524733369 MAVGGQIVUZOWFU-UHFFFAOYSA-N 300.318 -0.316 0 40 DBAB CN(C)c1ccc(NC(=O)Cn2ccc(=O)n(C)c2=O)cn1 30558817 PKZPGJOTXPTVJX-UHFFFAOYSA-N 303.322 -0.353 0 40 DBAB CCN(CC(=O)N(C)C)C(=O)Cn1nnc2ccccc2c1=O 32921841 SCLRVZNGILHCQV-UHFFFAOYSA-N 317.349 -0.272 0 40 DBAB CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(O)cc(=O)[nH]1 36615464 GPDCPRSLJIKYOD-UHFFFAOYSA-N 312.307 -0.039 0 40 DBAB Cn1ccnc1N1CCN(C(=O)CN2C(=O)CCC2=O)CC1 56903707 NWGQXSTUOWUVSD-UHFFFAOYSA-N 305.338 -0.782 0 40 DBAB CNS(=O)(=O)c1cccc(S(=O)(=O)N[C@H](C)COC)c1 58268686 GBKVYTZEEBQVIX-SECBINFHSA-N 322.408 -0.092 0 40 DBAB Cc1cnc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cn1 60369615 YDAPGAYEQUMCNY-QWHCGFSZSA-N 324.406 -0.224 0 40 DBAB CC[C@@H]1CN(C(=O)[C@@H](C)S(C)(=O)=O)C[C@H]1N1CCOCC1 84735629 IZDAUWBHNLRIOJ-JHJVBQTASA-N 318.439 -0.011 0 40 DBAB OCCN1CCO[C@]2(COCCN(Cc3cccnc3)C2)C1 96229553 FZUAPKZWQLZZGH-MRXNPFEDSA-N 307.394 -0.023 0 40 DBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCn3ccnc3C2)C1=O 97201483 ZVVNFYPGARYPBY-CQSZACIVSA-N 320.353 -0.550 0 40 DBAB O=C(c1cnc(O)nc1O)N1CCO[C@@H](c2cnccn2)C1 257202623 AMQQCGFAQVORSN-SNVBAGLBSA-N 303.278 -0.109 0 40 DBAB COC(=O)c1cn([C@@H](CC(N)=O)C(=O)O)cc2c(O)nnc1-2 524731345 UDVYODXMTVVRCE-ZETCQYMHSA-N 308.250 -0.624 0 40 DBAB biogenic COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575425755 IKARSVDKTQHMGQ-WDEREUQCSA-N 321.376 -0.869 0 40 DBAB NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21 9001009 MTRDLZGHOAGBGP-UHFFFAOYSA-N 311.301 -0.513 0 40 DBAB COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC 13689334 YDADJRNHWQLSCV-NEPJUHHUSA-N 315.391 -0.006 0 40 DBAB C[S@@](=O)Cc1cccc(C(=O)N2CCO[C@@H](C(N)=O)C2)c1 50856510 CMENWFMTSUPFIQ-GTJPDFRWSA-N 310.375 -0.109 0 40 DBAB CN(CC(=O)N1CCC[C@H](n2cncn2)C1)S(C)(=O)=O 72234843 PFTFJDIHWWEACR-JTQLQIEISA-N 301.372 -0.667 0 40 DBAB COCCN1CC[C@]2(CCCN(C(=O)CNC(C)=O)C2)C1=O 96224006 XNCQOQRMFQRLTN-HNNXBMFYSA-N 311.382 -0.390 0 40 DBAB C[C@H]1CN(S(=O)(=O)N[C@H](C)CN2CCOCC2)C[C@@H](C)O1 106562638 DXIHGDUEWZWCJE-UPJWGTAASA-N 321.443 -0.349 0 40 DBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CC[C@@](O)(CN2CCCC2)C1 257323565 WKXIYEDWYBNQLU-TZMCWYRMSA-N 316.423 -0.520 0 40 DBAB CCN1CCNC(=O)C12CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)CC2 1565543546 YYDOZOJCTARXKM-CLLJXQQHSA-N 307.394 -0.308 0 40 DBAB O=C(NC1CC1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1 8298536 ALAAMLURECZPNW-GDLCADMTSA-N 305.382 -0.241 0 40 DBAB biogenic,in-vitro C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(c2ncccn2)CC1 28432213 UEEFZAGEXIWXAD-NWDGAFQWSA-N 303.366 -0.103 0 40 DBAB NC(=O)Cc1csc(NC(=O)[C@@H]2CSCCC(=O)N2)n1 75171424 WQVCUNFKBVCIJL-ZETCQYMHSA-N 314.392 -0.269 0 40 DBAB CC(C)OCCCNC(=O)C(=O)NCCCN1CCOCC1 170369956 BKUQJABCRVFPRU-UHFFFAOYSA-N 315.414 -0.244 0 40 DBAB Cn1nccc1CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257209326 BPYQNSJIITWNHD-IIAWOOMASA-N 322.409 -0.307 0 40 DBAB CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)c1ccnn1C 257248220 JCRYMJMHCUSAPY-HNNXBMFYSA-N 316.365 -0.077 0 40 DBAB Cc1cc(N2CCC[C@@](O)(CNS(C)(=O)=O)C2)ncn1 257303194 SGEDKZDENRRKMV-GFCCVEGCSA-N 300.384 -0.334 0 40 DBAB O=C(O)C[C@]1(C(=O)O)CCN(S(=O)(=O)C[C@H]2CCCO2)C1 548579365 RACWWFRZUXDWPP-BXKDBHETSA-N 321.351 -0.253 0 40 DBAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)Cc3ccn(C)n3)C[C@H]2O1 1565542124 SPNKMYBZWQFNNN-WCFLWFBJSA-N 306.366 -0.285 0 40 DBAB CCCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 2063427 VTCMHPRTZLBLDE-UHFFFAOYSA-N 307.354 -0.260 0 40 DBAB C[C@H]1CN1C[C@@H](O)COCCCCOC[C@@H](O)CN1C[C@H]1C 4742450 AKGDMMCFQHOWBC-VFOXSEEYSA-N 316.442 -0.070 0 40 DBAB CCS[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1NC(=O)C(F)(F)F 4994337 IQEQVFXEZMBRJQ-IMFYSGRJSA-N 319.301 -0.774 0 40 DBAB CC1=C(C(=O)NC[C@@H](C)O)CC(C(=O)NC[C@@H](C)O)=C(C)N1 31852736 GDFOJMSJUTWGHD-RKDXNWHRSA-N 311.382 -0.478 0 40 DBAB O=C(Cn1nnn(-c2cccs2)c1=O)NC[C@H]1CCOC1 41939087 ZVVHURGDMJIOLD-SECBINFHSA-N 309.351 -0.357 0 40 DBAB CNC(=O)C1CCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1 43831844 HVXXHCWVUDSLNZ-UHFFFAOYSA-N 322.365 -0.711 0 40 DBAB CCOC(=O)CCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 44569741 YGWTUZKFHOHEFE-SNVBAGLBSA-N 306.384 -0.273 0 40 DBAB Cc1cc(C)c(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1 65512366 MWDRKENABMROEQ-SNVBAGLBSA-N 313.379 -0.022 0 40 DBAB Cc1noc([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1 71823484 KGCTWFJMMYOFIJ-VIFPVBQESA-N 307.310 -0.364 0 40 DBAB CC(=O)N[C@@H](CSC[C@H](O)C(N)=O)C(=O)OC(C)(C)C 96029150 WAGGQWFETBDNLY-IUCAKERBSA-N 306.384 -0.588 0 40 DBAB in-vitro O=c1c(NCCCN2CCOCC2)c(N2CCOCC2)c1=O 101668626 WBDVRKQJLRIUCX-UHFFFAOYSA-N 309.366 -0.747 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)c2cccnc2N)CCN1C(C)C 257211234 BYAPOVXTHZQPRP-GFCCVEGCSA-N 305.382 -0.055 0 40 DBAB O=S1(=O)C[C@H](O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1 575424639 UWUCZCAIGPZWOX-UWVGGRQHSA-N 309.340 -0.738 0 40 DBAB CNC(=O)C[C@@]1(OC)COCCN(C(=O)CCn2ccnc2)C1 585280033 WQMDTLJHFLTXEC-HNNXBMFYSA-N 324.381 -0.347 0 40 DBAB COc1ccc(CNS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1 5187508 SNCOYQZYUOKGNJ-UHFFFAOYSA-N 311.319 -0.450 0 40 DBAB O=C(Cn1ccccc1=O)N1CCC(N2CCNC2=O)CC1 54604977 BZDSEWJDKDZBSX-UHFFFAOYSA-N 304.350 -0.136 0 40 DBAB O=C([C@H]1CCS(=O)(=O)C1)N1CCC(N2CCNC2=O)CC1 55786691 VIDCJILULPNCKT-JTQLQIEISA-N 315.395 -0.563 0 40 DBAB Cc1cnn(C[C@H]2CN(CCN3C(=O)CNC3=O)CCO2)c1 69486264 UJSJKPFJOYDLRD-GFCCVEGCSA-N 307.354 -0.556 0 40 DBAB COC(=O)[C@@H]1COCCN1C(=O)CCOC[C@H]1CCCO1 72309265 WNOCZPVETCLXHG-NEPJUHHUSA-N 301.339 -0.028 0 40 DBAB CC(=O)N1CCN(C(=O)COc2ccccc2)C[C@@H]1C(N)=O 72350906 IACKZAPWCXHWKF-CYBMUJFWSA-N 305.334 -0.390 0 40 DBAB Cn1c(=O)c2c(ncn2[C@@H]2CCN(C3CC3)C2=O)n(C)c1=O 89745324 BZGADGBQYSYJSH-SECBINFHSA-N 303.322 -0.631 0 40 DBAB CN(C)C(=O)CN1CCn2cc(CN3CCOCC3)nc2C1 96197306 FHONSDFBBBHFMQ-UHFFFAOYSA-N 307.398 -0.381 0 40 DBAB CC(=O)NCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(C)=O 257229046 FWMLPIFAAWSFHV-KCQAQPDRSA-N 311.382 -0.657 0 40 DBAB COCCn1nc(C(=O)N(CC(N)=O)C2CCCC2)ccc1=O 42092716 DIRCVVFIXXVWER-UHFFFAOYSA-N 322.365 -0.240 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)N2CCC(CO)CC2)CC1 44967574 ZGJHYUJPGCAVHA-UHFFFAOYSA-N 319.427 -0.176 0 40 DBAB CCn1cnnc1CNC(=O)c1ccc(S(=O)(=O)NC)o1 47200669 XGPQUUVHGASCTB-UHFFFAOYSA-N 313.339 -0.271 0 40 DBAB CNS(=O)(=O)CCCSc1nnnn1C[C@H]1CCCO1 58428830 XHYOHUHWIWHDCM-SECBINFHSA-N 321.428 -0.117 0 40 DBAB CCN1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)[C@@H](C)C1=O 67805744 ILWYTBDTINDFQP-JTQLQIEISA-N 308.338 -0.994 0 40 DBAB COC[C@@H](O)CN1CC[C@@H](N(Cc2noc(C)n2)C(C)=O)C1 95402667 STAQEOIFCMNEML-OLZOCXBDSA-N 312.370 -0.192 0 40 DBAB NC(=O)CCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1 257252823 JWFMSHFWTKQNRF-HNNXBMFYSA-N 313.398 -0.672 0 40 DBAB O=C(NC[C@]1(O)CN(c2ccncn2)C[C@H]1O)c1ccccn1 257288991 PWNURSAHWOKQOJ-DOMZBBRYSA-N 315.333 -0.786 0 40 DBAB Cc1cc(C(=O)N2CC(N3CCC(C(N)=O)CC3)C2)n(C)n1 585324553 WTWDLZMSVXLCLL-UHFFFAOYSA-N 305.382 -0.250 0 40 DBAB Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCOCC1 35908 FYMYFQDMVWVRNU-UHFFFAOYSA-N 308.338 -0.635 0 40 DBAB C[C@]1(c2ccc(OCC(N)=O)cc2)NC(=O)N(CC(=O)O)C1=O 3415918 YGHFMUMNUYJCDA-CQSZACIVSA-N 321.289 -0.598 0 40 DBAB CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](OC(C)=O)[C@@H]2OC(C)=O 4683256 JBXFFCVIQJCKLE-IMICNGSGSA-N 302.235 -0.937 0 40 DBAB CCCCN1C(=O)NC(=O)/C(=C(/C)NN2CCOCC2)C1=O 17208802 HCDOGOIZBQDXEW-ZHACJKMWSA-N 310.354 -0.024 0 40 DBAB COc1ccc(OC)c(CCC(=O)NC(C(N)=O)C(N)=O)c1 43123066 UOXLNPCPXWBPQZ-UHFFFAOYSA-N 309.322 -0.908 0 40 DBAB CNC(=O)COc1cccc(CNC(=O)[C@@H]2CC(=O)N(C)C2)c1 55783173 YOEYSBIBCXHYPI-GFCCVEGCSA-N 319.361 -0.094 0 40 DBAB Cn1ccnc1CNC(=O)[C@H]1CN(c2cncnc2)CCO1 72366507 SPTCHRCTWMWGOK-GFCCVEGCSA-N 302.338 -0.268 0 40 DBAB CCCN1CCCn2nc(CNC(=O)[C@H](CO)NC)cc2C1 82098016 UWQIWYHFWSNSJJ-AWEZNQCLSA-N 309.414 -0.305 0 40 DBAB Cc1n[nH]c(=O)c(CNS(=O)(=O)C2CCOCC2)c1C 95468360 MCQHRZLYHJXRPL-UHFFFAOYSA-N 301.368 -0.015 0 40 DBAB O=S1(=O)CC[C@@H](N2CCC(NS(=O)(=O)C3CC3)CC2)C1 575414378 IBAAZYIFHORRQH-LLVKDONJSA-N 322.452 -0.280 0 40 DBAB CCNC(=O)[C@@H](C)NS(=O)(=O)c1cccc(-n2cnnn2)c1 58297624 SVHABWMFQOLPSQ-SECBINFHSA-N 324.366 -0.535 0 40 DBAB CC(=O)N1CCO[C@H](c2cc(N3CCNC(=O)C3)nc(C)n2)C1 72387923 DRODVZAIDUUZAK-ZDUSSCGKSA-N 319.365 -0.359 0 40 DBAB O=C(CO)N1CCO[C@@]2(CCCN(c3ncc(F)cn3)C2)C1 96226804 MLPDNILSMCUUTI-AWEZNQCLSA-N 310.329 -0.194 0 40 DBAB Cc1cccc(CN2CCn3c(nn(CC(N)=O)c3=O)C2=O)c1 98213123 HPKZXIAZJRWGLX-UHFFFAOYSA-N 315.333 -0.505 0 40 DBAB CCC(=O)NCCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 217349263 NMCDXDYZNBKDHD-SECBINFHSA-N 312.413 -0.991 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)C2CCN(C(C)=O)CC2)C1 257245358 IPCZNQWQVFGWPJ-AWEZNQCLSA-N 324.425 -0.619 0 40 DBAB COc1ncccc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257268686 MMSUJUKNTSQLTQ-MRXNPFEDSA-N 321.377 -0.001 0 40 DBAB O=C(NC[C@]1(O)CN(Cc2cccnc2)C[C@H]1O)c1cc[nH]n1 257329715 XLESGKIYALELHV-HIFRSBDPSA-N 317.349 -0.858 0 40 DBAB O=C([C@@H]1CN(c2ccn3nccc3n2)CCO1)N1CCOCC1 2086861211 TVGKVGCOGOFRPN-LBPRGKRZSA-N 317.349 -0.207 0 40 DBAB CCN1C(=O)C[C@@H](NCc2ccc(S(N)(=O)=O)cc2)C1=O 20358221 JOOJCYJZPSDRTR-LLVKDONJSA-N 311.363 -0.429 0 40 DBAB CN1C[C@H](C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)CC1=O 65465059 KSRUOTITUHFAHY-ZJUUUORDSA-N 303.384 -0.995 0 40 DBAB CC[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C[C@@H]1N(C)C 101320341 AXDZEDMQCUPLHL-JQWIXIFHSA-N 318.381 -0.130 0 40 DBAB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)O 218135149 HBZDPKUYDPEFAQ-DMDPSCGWSA-N 314.315 -0.011 0 40 DBAB CN(C)CC(=O)N1CCO[C@H](c2nccc(CN(C)C)n2)C1 257325690 WUBAJYPWGQHZOL-ZDUSSCGKSA-N 307.398 0.000 0 40 DBAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](C)O)cc1OC 32109829 XFJAFTFKWIVHSK-SNVBAGLBSA-N 310.350 -0.141 0 40 DBAB COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCNCC1 32185225 JMDHAAGJFOLPBL-UHFFFAOYSA-N 300.336 -0.013 0 40 DBAB COC[C@H](O)CN(C)C(=O)NCc1cccnc1-n1cncn1 65443956 XXLNYNNHCAHBRY-GFCCVEGCSA-N 320.353 -0.189 0 40 DBAB CCc1noc(CCC(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)n1 257243930 IJDRHBORIBJQCK-UWVGGRQHSA-N 308.338 -0.320 0 40 DBAB COCC(=O)NC[C@]1(O)CN(CC2CCCCC2)C[C@H]1O 257320847 VYVFSIHSFVQVLQ-HIFRSBDPSA-N 300.399 -0.263 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)NCCn2ncnn2)cc1 390833609 KDNWNWKVYLDEQT-UHFFFAOYSA-N 311.323 -0.562 0 40 DBAB CNC(=O)C[C@]1(COC)CCCN1C(=O)Cn1ccccc1=O 585279438 ZFLUNYHTDIVSEG-INIZCTEOSA-N 321.377 -0.008 0 40 DBAB CC1CC(C(=O)N2C[C@H]3OCC(=O)N(CC(=O)N(C)C)[C@@H]3C2)C1 1614936287 AFFBTKLJMWVUAP-FIYWTHMPSA-N 323.393 -0.441 0 40 DBAB NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)NC2=O)cc1 113814 RXMBOLWJUARUJI-UHFFFAOYSA-N 301.711 -0.147 0 40 DBAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)cnn1C 2731426 TXBDLQIHDAPXIX-YNFQOJQRSA-N 305.290 -0.127 0 40 DBAB C[C@H](NC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1 12391432 HVHTVDKDNJWWKN-QMMMGPOBSA-N 302.290 -0.121 0 40 DBAB COCCNC(=O)COC(=O)CN1C(=O)COc2ccccc21 24197541 MZXSDCVZUPKOJZ-UHFFFAOYSA-N 322.317 -0.282 0 40 DBAB O=C(CN1CCN(C[C@@H](O)c2ccco2)CC1)N1CCOCC1 27197856 CQLQNXGJODBOSJ-CQSZACIVSA-N 323.393 -0.211 0 40 DBAB Cc1cc(C)c(CNC(=O)Cn2ccc(=O)n(C)c2=O)c(=O)[nH]1 32766820 AVASSSBOCHDBQX-UHFFFAOYSA-N 318.333 -0.831 0 40 DBAB COCCN(CCOC)CC(=O)N[C@H]1CCCCNC1=O 46054079 NCQKFQBOSJDHNI-LBPRGKRZSA-N 301.387 -0.634 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)c2ccc(C(=O)NC)nc2)CC1 71881818 ORHSJFWMDPVPOX-CYBMUJFWSA-N 320.393 -0.030 0 40 DBAB CNC(=O)CN1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 75121132 QGCJSCDRYAVWAU-UHFFFAOYSA-N 306.366 -0.376 0 40 DBAB CCc1nc(CN[C@H]2CS(=O)(=O)C[C@H]2N2CCCC2)no1 96407674 ICLALDFBJFTGJB-WDEREUQCSA-N 314.411 -0.017 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)nc2C)CCN1C(C)C 257305825 SRRVITJOTCOBLN-ZDUSSCGKSA-N 322.413 -0.438 0 40 DBAB Cc1c(S(N)(=O)=O)c(I)nn1C 408717688 OFTVCRSBEMFPLV-UHFFFAOYSA-N 301.109 -0.019 0 40 DBAB CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]1O2 1565545422 DPBVUBSPSJKKLA-QJPTWQEYSA-N 321.381 -0.183 0 40 DBAB Cc1noc(CC(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)n1 2055713538 BIQNDMMANDGADH-DTWKUNHWSA-N 307.310 -0.778 0 40 DBAB Cc1noc([C@@H](C)N2CCN(CC(=O)N3CCNC3=O)CC2)n1 69392272 STERQVIKDTWUAB-SNVBAGLBSA-N 322.369 -0.392 0 40 DBAB CC(=O)N1CCN(C(=O)[C@H](C)N[C@H](C)Cn2cccn2)CC1 69437133 PHJOVDNCWVMAIN-OLZOCXBDSA-N 307.398 -0.060 0 40 DBAB O=C(CO)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1 89547701 HGPQEDYFFNYPBX-CYBMUJFWSA-N 304.346 -0.099 0 40 DBAB Cn1nncc1S(=O)(=O)N[C@H]1Cc2ccccc2NC1=O 585123432 DSRTVQKCCFSODO-JTQLQIEISA-N 307.335 -0.343 0 40 DBAB O=C([C@@H]1CN(CCn2nccn2)CCO1)N1CCSCC1 1889108464 PAAPHBOISYHSSC-LBPRGKRZSA-N 311.411 -0.446 0 40 DBAB O=C(Nc1cccc(Cl)c1)C(=O)NC(CO)(CO)CO 40546102 UYESXCXBZFKYFW-UHFFFAOYSA-N 302.714 -0.890 0 40 DBAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccc(=O)[nH]c1 48325759 JANGXCUPIPRBOY-KBPBESRZSA-N 321.377 -0.158 0 40 DBAB CN(C)CCNC(=O)C(=O)Nc1cccc(-n2cnnc2)c1 49544859 WPTNIGYTIJFQNI-UHFFFAOYSA-N 302.338 -0.116 0 40 DBAB O=C1CN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)CCN1 58269006 ZYAPAXLRERZOFE-SNVBAGLBSA-N 303.318 -0.925 0 40 DBAB COCCN1C[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O 72234827 GDDBNVQSWKBBCV-OLZOCXBDSA-N 321.381 -0.064 0 40 DBAB O=C1CCC(C(=O)N2CCN(Cc3cccnc3)CC2)=NN1 74884416 OWTNTHNRBJCUMP-UHFFFAOYSA-N 301.350 -0.008 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cnc(C)cn2)C1 257209039 BOSXWZMYXVSEEE-LBPRGKRZSA-N 319.365 -0.548 0 40 DBAB CC(C)OCCCNC(=O)NC(=O)CSc1nnnn1C 8315599 HQHUQCYUODQDES-UHFFFAOYSA-N 316.387 -0.057 0 40 DBAB NC(=O)Cc1ccc(OC[C@H](O)CNN2CCOCC2)cc1 19168988 YVBBHRUQSXQQAD-CYBMUJFWSA-N 309.366 -0.709 0 40 DBAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1)c1ccco1 20465686 DCOIUEIIMCCASW-CBBWQLFWSA-N 324.377 -0.016 0 40 DBAB biogenic,in-vitro [O-][n+]1onc2c1[C@@H](N1CCOCC1)CC[C@H]2N1CCOCC1 20790908 MQIHSSGFLMZPAH-NEPJUHHUSA-N 310.354 -0.152 0 40 DBAB COC(=O)C[C@H]1C(=O)NCCN1CC(=O)NCC(F)(F)F 24806027 AAMCHQHQQMPGOH-ZETCQYMHSA-N 311.260 -0.972 0 40 DBAB C[C@H](NC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1)C(N)=O 56586917 HFSDOYDQHFGCOV-JGVFFNPUSA-N 302.327 -0.022 0 40 DBAB CC1(C)NC(=O)N(CCN2CCO[C@@H](Cn3cccn3)C2)C1=O 69436810 KLVKDGWSQUDGEF-GFCCVEGCSA-N 321.381 -0.086 0 40 DBAB O=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc12 101254786 WJFHBZYDHHWPRW-KJWHEZOQSA-N 307.302 -0.574 0 40 DBAB CC(C)C1=C[C@H]2[C@@H]3[C@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21 104264963 LNOGRLZXKIGLHH-LBYBQZQNSA-N 314.341 -0.148 0 40 DBAB CN1C[C@]2(COCCN(C(=O)c3csnn3)C2)OCC1=O 1565553102 KQYQHQDSJJJVIH-LBPRGKRZSA-N 312.351 -0.762 0 40 DBAB CC(C)NC(=O)[C@H](C)N1CCN(c2cc(=O)n(C)cn2)CC1 1888882243 GPWKUMXHAPQTDR-LBPRGKRZSA-N 307.398 -0.185 0 40 DBAB O=C1NCCC[C@H]1N1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889108433 HKAHTYHAWPJXBV-CMPLNLGQSA-N 301.412 -0.189 0 40 DBAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(N)=O 1575984 FGEFRNRUJYXIDD-MWLCHTKSSA-N 309.322 -0.736 0 40 DBAB CCCCn1nnnc1Cn1cnc2c1c(=O)n(C)c(=O)n2C 6649850 DGZKOIHSPQKVPW-UHFFFAOYSA-N 318.341 -0.731 0 40 DBAB CN1C(=O)C(=O)N(CN(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13008003 AIGJYOVJQVCCBU-SECBINFHSA-N 315.351 -0.984 0 40 DBAB CC(C)NC(=O)CN(CC(=O)NC(C)C)CC(=O)NC1CC1 32825494 VPHHDCMQSRFEGM-UHFFFAOYSA-N 312.414 -0.384 0 40 DBAB CN(C)[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccco1 48302997 GLCTWRSYSLYIQL-JTQLQIEISA-N 306.322 -0.451 0 40 DBAB CNCCCNC(=O)C(=O)Nc1cccc(-n2cnnc2)c1 49548848 JXVUJNNUUIVYMX-UHFFFAOYSA-N 302.338 -0.069 0 40 DBAB CS(=O)(=O)N1CCN(CCNC(=O)C2CCCC2)CC1 49707027 UEMZKOHUKNORMD-UHFFFAOYSA-N 303.428 -0.130 0 40 DBAB COCc1cc(CNC(=O)[C@H]2CCCN(CC(N)=O)C2)n[nH]1 55325633 SVDSADUQTTXHNC-JTQLQIEISA-N 309.370 -0.630 0 40 DBAB O=C(CNC(=O)c1cccc(-n2cnnn2)c1)Nc1cn[nH]c1 71849881 CMFKOKULFXUYOS-UHFFFAOYSA-N 312.293 -0.246 0 40 DBAB C[C@@H]1C[C@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108535161 IAVBFAWOESBCOL-WYUUTHIRSA-N 302.396 -0.096 0 40 DBAB CS(=O)(=O)N1CCOC[C@]2(CN(C(=O)C3CC3)CCO2)C1 2055814204 ONZRBLMXPOUALK-ZDUSSCGKSA-N 318.395 -0.714 0 40 DBAB Nc1ncnc2cc3ncn([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O)c3cc12 5389693 BNBAMUAXOTVAHC-KZVDOYCCSA-N 317.305 -0.827 0 40 DBAB COc1c(C)cnc2c1c(=O)n(CC(=O)NC(C)C)c(=O)n2C 9571488 NPVSGBGRAJJXBY-UHFFFAOYSA-N 320.349 -0.063 0 40 DBAB Cn1cc(S(=O)(=O)NCCc2ccccn2)c(=O)n(C)c1=O 30493944 NGHKTOJVIWEHQH-UHFFFAOYSA-N 324.362 -1.000 0 40 DBAB CN(CCO)CCOC(=S)NC[C@@H]1CCS(=O)(=O)C1 40168430 STPGTNOZWFVFFJ-JTQLQIEISA-N 310.441 -0.764 0 40 DBAB Cn1c(=O)c2cc(C(=O)NC[C@H]3CCOC3)cnc2n(C)c1=O 41368745 CWSTZMRNMITFDY-SECBINFHSA-N 318.333 -0.602 0 40 DBAB O=C(NCCN1CCOCC1)N1CCN(c2ncccn2)CC1 45547531 LSCVKZDJXDEFMU-UHFFFAOYSA-N 320.397 -0.360 0 40 DBAB CC[C@@H]1CN(C(=O)[C@@H](C)S(C)(=O)=O)C[C@@H]1N1CCOCC1 84735627 IZDAUWBHNLRIOJ-UPJWGTAASA-N 318.439 -0.011 0 40 DBAB Cc1nn(C)c(C)c1CNC(=O)CNC(=O)c1ccnn1C 96192623 SQSKDYUXQSNMMQ-UHFFFAOYSA-N 304.354 -0.183 0 40 DBAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CN)C(=O)O 242548221 LDSCKAFOWJVKAX-WZRBSPASSA-N 313.331 -0.045 0 40 DBAB Nc1nc(N)c2c(n1)OC1(CCN(C(=O)C3CNC3)CC1)C2 257321846 WDMYDPXSUKIQGD-UHFFFAOYSA-N 304.354 -0.844 0 40 DBAB CC(=O)N[C@H]1[C@@H](OC2CCCCC2)O[C@@H](CO)[C@@H](O)[C@H]1O 3898911 FDLAXPMYQUZWTM-ZSLBOAEBSA-N 303.355 -0.721 0 40 DBAB Cn1c(=O)c2[nH]c(CNC(=O)c3ccccc3)nc2n(C)c1=O 8581227 KHNBJONYZFWQNX-UHFFFAOYSA-N 313.317 -0.110 0 40 DBAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCCOC 12484795 SULMVAZHCIOSHT-WDZFZDKYSA-N 302.352 -0.271 0 40 DBAB COCCNC(=O)CNC(=O)C(=O)Nc1ccnc(Cl)c1 13683994 KFWHFKQSRMXMHW-UHFFFAOYSA-N 314.729 -0.448 0 40 DBAB NS(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 22409626 FOGFLQSTUXAIEA-UHFFFAOYSA-N 306.365 -0.645 0 40 DBAB Cc1cc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c(C)s1 37406595 GUVQXPBEOZPMKC-ZETCQYMHSA-N 306.365 -0.028 0 40 DBAB CS(=O)(=O)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 40543892 HRSHKPRHGMQQIT-UHFFFAOYSA-N 311.319 -0.844 0 40 DBAB O=C(CS(=O)(=O)C[C@H]1CCCO1)N[C@H]1CCCCNC1=O 65400982 RCSYYQLGFKFEHA-MNOVXSKESA-N 318.395 -0.635 0 40 DBAB CN(CC(=O)N1CCC[C@@H](n2cncn2)C1)S(C)(=O)=O 72234844 PFTFJDIHWWEACR-SNVBAGLBSA-N 301.372 -0.667 0 40 DBAB Cc1c([C@H]2OCC[C@@H]2NCC(=O)N2CCN(C)CC2)cnn1C 548337193 SKYJNPCSQUUTDU-GOEBONIOSA-N 321.425 -0.078 0 40 DBAB CCN=c1cc(C)nc(N2CCN([C@H]3COC[C@@H]3O)CC2)[nH]1 2087122767 VOUPOSLOJQIBEN-STQMWFEESA-N 307.398 -0.480 0 40 DBAB C[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccnc1 15335235 GEQNREWZAKCHRD-SECBINFHSA-N 324.362 -0.482 0 40 DBAB CNC(=O)[C@@H](C)S(=O)(=O)Cc1nnnn1Cc1ccccc1 40528564 MKDOMSOQPZVALY-SNVBAGLBSA-N 323.378 -0.229 0 40 DBAB CC(C)c1noc(CS(=O)(=O)CC(=O)N2CCOCC2)n1 40528702 AJQZFJKFGYQFDS-UHFFFAOYSA-N 317.367 -0.033 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N[C@@H](C)Cn2cccn2)CC1 65565481 DEQZNFHCMRGXGP-ZDUSSCGKSA-N 322.413 -0.265 0 40 DBAB CC(=O)N1CCC(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 65611074 OEDNDMAONUZPPR-NSHDSACASA-N 317.411 -0.269 0 40 DBAB C[C@H]1CN(CCS(C)(=O)=O)CCN1c1ccc2nncn2n1 69773565 QLSOKFIUGBKLMT-NSHDSACASA-N 324.410 -0.321 0 40 DBAB CS(=O)(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NCC2CC2)C1 96064820 NJDQRRSDLBQMMN-DGCLKSJQSA-N 302.396 -0.047 0 40 DBAB CN1CCN(CCO)C(=O)C12CCN(C(=O)c1cc[nH]n1)CC2 96230108 RNBZIJOYUCDHDT-UHFFFAOYSA-N 321.381 -0.849 0 40 DBAB CN(C)C(=O)N1CC(=O)NC[C@]12CCN(C(=O)c1ccco1)C2 96238285 XXPDZAYEYMYYIP-HNNXBMFYSA-N 320.349 -0.022 0 40 DBAB CN(CC(=O)N1CC[C@@H](Oc2ccncc2)C1)S(C)(=O)=O 330967369 QQQLPFDLTJHHJG-GFCCVEGCSA-N 313.379 -0.047 0 40 DBAB C[C@@H]1CN(C(=O)CCCS(=O)(=O)N2CCCC2)CC(=O)N1 408468384 QHFFNJBCTGGGKO-LLVKDONJSA-N 317.411 -0.461 0 40 DBAB Cn1ccnc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O 952844640 DSHHDWLTVFRPND-JTDRMQGGSA-N 305.338 -0.568 0 40 DBAB biogenic,in-vitro O=c1[nH]c(=O)c2ncn(S(=O)(=O)c3ccc(F)cc3)c2[nH]1 5895165 KBDUSPBYNKBYML-UHFFFAOYSA-N 310.266 -0.211 0 40 DBAB CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C)cc1 12378557 XLMQIFNHFQBSND-QTVXIADOSA-N 311.334 -0.682 0 40 DBAB O=C1NCCN(C(=O)Cn2cnnn2)[C@@H]1c1ccc(F)cc1 20515536 FQZYADBSQGLHNK-GFCCVEGCSA-N 304.285 -0.488 0 40 DBAB CN1CC[C@H](C(=O)N2CCN(c3cnccn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c1ccccc1 111939124 CIMDIIQVXFOQLJ-MNOVXSKESA-N 305.377 -0.535 0 40 DBAB O=C(CN1CCN(CCO)CC1)N1CCC[C@@H]1c1ccncn1 257292916 QNLLMHOYLMARGS-OAHLLOKOSA-N 319.409 -0.250 0 40 DBAB O=C(NC[C@@]1(O)COCCN(Cc2c[nH]cn2)C1)c1cc[nH]n1 257299014 ROJHKVUXGXGRGI-AWEZNQCLSA-N 320.353 -0.874 0 40 DBAB Cc1nc2ccccc2n1CC(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O 585285515 FBZSNRHZFTXVEW-FMKPAKJESA-N 319.361 -0.076 0 40 DBAB NCC[C@H]1CN(c2cnn(CCn3cccn3)c(=O)c2)CCO1 23581326 YRDULTKBRZYQBF-AWEZNQCLSA-N 318.381 -0.306 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCN(Cc2nnnn2C2CC2)C1 44977493 MXUUVIZBOUTRLI-SNVBAGLBSA-N 314.415 -0.231 0 40 DBAB NC(=O)COc1ccc(/C=C/C(=O)N2CCNC(=O)CC2)cc1 71839588 CDTJGPQZNUARAC-ZZXKWVIFSA-N 317.345 -0.088 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cnn(C)c2)C1 257212956 CFPGHIGAPSBIOK-GFCCVEGCSA-N 307.354 -0.913 0 40 DBAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nn1cnnc1 40267053 VGGASHZJVICORG-UHFFFAOYSA-N 314.327 -0.726 0 40 DBAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1(CO)CC1 49030100 BSFVBIMCAMUHAF-UHFFFAOYSA-N 306.318 -0.080 0 40 DBAB Cc1ccoc1C(=O)NC1CCN(CC(=O)NC(N)=O)CC1 58208755 VUPIDBYRFNVNRY-UHFFFAOYSA-N 308.338 -0.023 0 40 DBAB Cn1nccc1C(=O)NCCN1CCN(c2ncccn2)CC1 65403947 DGABHXORZVIOTA-UHFFFAOYSA-N 315.381 -0.238 0 40 DBAB CC(=O)N1CCCN(C(=O)NCCCNS(C)(=O)=O)CC1 65422774 NWOYCVFTOUCOIW-UHFFFAOYSA-N 320.415 -0.811 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O)C1CCCC1 77264068 YPQVUGZBIROYOL-MCIONIFRSA-N 308.382 -0.066 0 40 DBAB biogenic,in-vitro CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(S(C)(=O)=O)C2 248066757 ZXDOKGXHVRXPOS-VIFPVBQESA-N 308.425 -0.389 0 40 DBAB Cc1n[nH]c(C)c1CCC(=O)N1CCN(C)C[C@H](C(N)=O)C1 257227023 FNHLFHVXMGGYTG-LBPRGKRZSA-N 307.398 -0.165 0 40 DBAB Cn1cc(S(=O)(=O)N2CCN(c3cccnc3)C(=O)C2)cn1 585150113 DEULUTUCGUUBJZ-UHFFFAOYSA-N 321.362 -0.147 0 40 DBAB CN(C)S(=O)(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 1251071375 MSUTUPSUNKGUHB-JQWIXIFHSA-N 310.379 -0.217 0 40 DBAB Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NC(N)=O)c1 2653459 LBWFTHJDWBYSLG-UHFFFAOYSA-N 307.306 -0.229 0 40 DBAB O[C@@H]1[C@H](Nc2ccc(Br)cn2)OC[C@@H](O)[C@H]1O 15086115 PKHBYYXDXDIPJE-SFKDOBOXSA-N 305.128 -0.305 0 40 DBAB CNC(=O)[C@H]1CCCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C1 95959140 ZOATZXLBPGGHHY-QWRGUYRKSA-N 319.427 -0.455 0 40 DBAB CN(C)CCN1C[C@@H]2CN(S(=O)(=O)C3CC3)C[C@@H]2C1=O 96244963 NDKPASXCLLFYKH-PWSUYJOCSA-N 301.412 -0.570 0 40 DBAB CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)CCN(C)C)C2 306125723 CZWQFVJEIDSDQH-GFCCVEGCSA-N 318.439 -0.010 0 40 DBAB Cn1nc(C(=O)N2CCN(c3cccnc3)C(=O)C2)ccc1=O 585150134 FRFHMRVBESVCDR-UHFFFAOYSA-N 313.317 -0.336 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]12)N1CCCC1 1565549559 TUTDELZNTAAYTI-KIJLLGNVSA-N 319.361 -0.286 0 40 DBAB Cn1c(NN)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 41506 NSULCCIVCRKHIZ-UHFFFAOYSA-N 300.322 -0.232 0 40 DBAB biogenic OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1 3953883 OTJUGWIBOBZMSV-GWOFURMSSA-N 302.714 -0.675 0 40 DBAB in-vitro CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@@H]2O1 5080460 VDVHAPVSQCJZHA-WOIOKPISSA-N 323.309 -0.888 0 40 DBAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2CCCN1CCOCC1 40166519 UTZHJCRIXAUDQV-WDEREUQCSA-N 319.452 -0.936 0 40 DBAB COc1cc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)nc(C)n1 56900965 GNHVXRMGXYAYBK-LLVKDONJSA-N 319.365 -0.279 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCCC[C@H]1Cn1cccn1 71865090 ZVBNJWPEXXBSCD-LBPRGKRZSA-N 317.349 -0.186 0 40 DBAB COCCN1CC[C@@H](C(=O)NCCNC(=O)c2cccnc2)C1 97717149 WKWPQPNGLNJMAR-CQSZACIVSA-N 320.393 -0.104 0 40 DBAB CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCn1cnnn1 524733694 GUVJEDFRWSAFAQ-ZDUSSCGKSA-N 314.349 -0.237 0 40 DBAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(N)=O 5291230 MZTLZHCOEPDNJN-JGVFFNPUSA-N 318.326 -0.091 0 40 DBAB C[C@@H]1CN(S(=O)(=O)NCC(=O)N2CCCCC2)C[C@@H](C)O1 32924412 MPVOEUQGKJRFKJ-VXGBXAGGSA-N 319.427 -0.058 0 40 DBAB O=C(CN1CCC[C@H](O)C1)N1CCN(c2cnccn2)CC1 42286789 BLXNHFMZLLPJQC-ZDUSSCGKSA-N 305.382 -0.418 0 40 DBAB CS(=O)(=O)N1CCN(Cc2ccccn2)C[C@@H](C(N)=O)C1 257238214 HJZZQDKXGPZNIO-LLVKDONJSA-N 312.395 -0.740 0 40 DBAB CCCn1ccc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1 257314792 UYLLMNPCRNJLSX-GHMZBOCLSA-N 316.383 -0.972 0 40 DBAB O=C(O)C[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O 2128162 JKPOWQGLUSUQGY-JTQLQIEISA-N 319.273 -0.559 0 40 DBAB biogenic CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@H]1NC=O 6126676 SEOUOOVGJTUWCA-DEPYFDJDSA-N 309.318 -0.053 0 40 DBAB O=C(CN1C(=O)c2ccccc2C1=O)N[C@H]1CCS(=O)(=O)C1 6383824 LWPGQAODEJBFEY-VIFPVBQESA-N 322.342 -0.414 0 40 DBAB COCCn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2CC(C)C 10579151 HCVLFUSNGIQIOU-UHFFFAOYSA-N 323.353 -0.853 0 40 DBAB Cc1cc(-c2nnc(NC(=O)CN3C(=O)CCC3=O)o2)nn1C 11693825 BQLOCGZCCLXYSN-UHFFFAOYSA-N 318.293 -0.134 0 40 DBAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(C)CC1 22926942 COSICHTXULGLHY-HRCADAONSA-N 324.469 -0.293 0 40 DBAB biogenic,in-vitro CCOC(=O)N1CCN(CC(=O)NCCCC(=O)OC)CC1 40466058 MYWWIAJARYHIMQ-UHFFFAOYSA-N 315.370 -0.170 0 40 DBAB Cc1ccc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)c(=O)[nH]1 75123659 YUHOFXNBARGSOM-SNVBAGLBSA-N 313.379 -0.163 0 40 DBAB O=C(NCCN[C@@H]1CS(=O)(=O)C[C@H]1O)C1CCCCC1 217344511 XFXCHVGSIXEUSV-VXGBXAGGSA-N 304.412 -0.570 0 40 DBAB O=C(NCCN1CCS(=O)(=O)CC1)C1(c2cccnc2)CC1 514642192 BJZXMMXADJXNHY-UHFFFAOYSA-N 323.418 -0.040 0 40 DBAB CNc1ncc(CN2C[C@H](CC(=O)N(C)C)[C@@H](OC)C2)cn1 585278074 QDBYQIVVOCIUEO-STQMWFEESA-N 307.398 0.443 0 40 DBAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C)O)cc1 3201339 ZHGRWRHFXFHHCV-RDDDGLTNSA-N 316.335 -0.243 0 40 DBAB Cn1nc(C(=O)NC[C@@H]2CCCO2)c2c1CCS(=O)(=O)C2 41070491 HURLRRMETMWKKY-VIFPVBQESA-N 313.379 -0.200 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCCNC2=O)C1 42482912 ZCYADEGYOYIWKS-GHMZBOCLSA-N 317.411 -0.557 0 40 DBAB NC(=O)C(NC(=O)Cc1ccc(C(F)(F)F)cc1)C(N)=O 42789495 PKLHXMXUJMPWKY-UHFFFAOYSA-N 303.240 -0.297 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)COCC(F)(F)F)CC1 44939364 ZYTBYVZLKIEEEM-UHFFFAOYSA-N 304.290 -0.331 0 40 DBAB C[C@@H](O)CN1CCN(C(=O)CS(=O)(=O)C2CCCC2)CC1 71871261 UESGKRXLFPRLHA-GFCCVEGCSA-N 318.439 -0.131 0 40 DBAB O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cccnc1)c1cnccn1 72321590 ZZYBYDGCFFBGMH-FMKGYKFTSA-N 300.318 -0.121 0 40 DBAB biogenic,in-vitro O=C(O)CC[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O 104850926 ZXTLNMAEGGXBMW-ASJMHXKMSA-N 311.290 -0.057 0 40 DBAB CC(=O)N1CCN(C(=O)c2c[nH]nc2C)C[C@H]1C(=O)N(C)C 257321190 WANJXUYEDMTCLL-LBPRGKRZSA-N 307.354 -0.521 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3cccn3C)C[C@H]2O)CC1 257342980 ZQVMLLKTTHTAOR-HUUCEWRRSA-N 320.393 -0.626 0 40 DBAB NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5102959 RCGCERLKICGBMN-SECBINFHSA-N 320.301 -0.161 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1 20427148 CCPMUMIEKMXHPP-UHFFFAOYSA-N 300.322 -0.033 0 40 DBAB Cn1c(=O)c2c(NCCN3CCOCC3)ccnc2n(C)c1=O 22767785 UADMOIRSKGKMFW-UHFFFAOYSA-N 319.365 -0.624 0 40 DBAB O=C(OCC(=O)N1CCNC1=O)c1n[nH]c(=O)c2ccccc12 23077299 ATWVTTFZOBYQOU-UHFFFAOYSA-N 316.273 -0.368 0 40 DBAB C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1cc(F)ccc1F 48447476 UFANSALGTHRESW-YFKPBYRVSA-N 300.265 -0.336 0 40 DBAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@@H](CC(=O)O)C1 91294010 OPEMJPPTWPGALU-VIFPVBQESA-N 303.340 -0.109 0 40 DBAB COc1ccc(N(C)S(C)(=O)=O)cc1S(=O)(=O)NN 95117044 WUZUZDFTITVFJZ-UHFFFAOYSA-N 309.369 -0.757 0 40 DBAB CCN1N=C(C(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)CCC1=O 95401941 YLTZGGLDSORVCL-VXGBXAGGSA-N 310.398 -0.102 0 40 DBAB CCOC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2cnn(C)c21 96044717 ROMUGDJOMORUNX-LLVKDONJSA-N 315.395 -0.073 0 40 DBAB CC(=O)N1CCOC[C@]2(C1)CN(S(=O)(=O)C1CC1)CCO2 96229537 ZDWUPLNAIISVRH-ZDUSSCGKSA-N 318.395 -0.572 0 40 DBAB CCCC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O 104215211 LLEPWJBGCCENAR-IGJVIKARSA-N 313.306 -0.484 0 40 DBAB CN(C)C(=O)C[C@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@@H]1O 585290237 PCBFQGUFLRTBDI-WWKJKZQJSA-N 306.366 -0.269 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]21 1565545750 NQQDUZZRJGZBFW-MNOVXSKESA-N 318.395 -0.837 0 40 DBAB O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)NCc1ccccc1 2637950 FACBQCHGGXHSRL-UHFFFAOYSA-N 303.274 -0.464 0 40 DBAB C[C@H](O)[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O 13654785 OPKGPTCVHCATKD-JVXZTZIISA-N 305.290 -0.584 0 40 DBAB Cn1c(CN2CCN(Cc3ccco3)CC2)cc(=O)n(C)c1=O 22835595 UBSUCALTTGFBAJ-UHFFFAOYSA-N 318.377 -0.005 0 40 DBAB CNC(=O)CN1CCC(NS(=O)(=O)N2CCCCC2)CC1 26976620 AECOKRDHQPTAOH-UHFFFAOYSA-N 318.443 -0.483 0 40 DBAB Cn1cc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)cn1 36395913 BSVJDCCFIYZXNG-ONEGZZNKSA-N 312.395 -0.027 0 40 DBAB CN(C)C[C@@H]1CN(C[C@H](O)COC[C@@H]2CCCO2)CCO1 69816047 ROOUYAONDHZGMR-SOUVJXGZSA-N 302.415 -0.195 0 40 DBAB C[C@@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ncnn1C 332274934 CZNMRJZIOMSYQU-IUCAKERBSA-N 302.356 -0.728 0 40 DBAB CN(C(=O)c1cccc2c1OCCO2)[C@@H]1COC[C@@H](O)[C@H]1O 585287351 YKIFVZINLVDMHN-WZRBSPASSA-N 309.318 -0.350 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)CC(=O)NCc2ccccn2)[C@@H]1O 585287680 AKXKVOBJNHSGRB-NFAWXSAZSA-N 309.366 -0.596 0 40 DBAB CC(=O)Nc1nnc(S(=O)(=O)NCCCN(C)C)s1 36182565 XUNWHSKJFJZIDI-UHFFFAOYSA-N 307.401 -0.274 0 40 DBAB Cn1c(=O)[nH]cc(C(=O)NCc2ccc3c(c2)OCO3)c1=O 70634673 BAGBBWOUBSYREN-UHFFFAOYSA-N 303.274 -0.268 0 40 DBAB CC(=O)N[C@@H]1CCCN(C(=O)CNCCn2cc(C)cn2)C1 72253146 SJNVAWGLFVEUEL-CQSZACIVSA-N 307.398 -0.092 0 40 DBAB O=C1CO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2N1 96081549 KDYYZASMHXISEL-GHMZBOCLSA-N 300.311 -0.286 0 40 DBAB CCc1nnc2n1C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)CC2 97198240 SEOIPMJFKHFAKF-ZJUUUORDSA-N 312.395 -0.294 0 40 DBAB Cc1c(CCC(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)cnn1C 257306523 SUOUAFXNPILTBP-STQMWFEESA-N 306.366 -0.271 0 40 DBAB CN1CC[C@]2(CN(S(C)(=O)=O)CC23CCNCC3)C1=O 306133424 MKSXJYPKOFYAAZ-ZDUSSCGKSA-N 301.412 -0.520 0 40 DBAB Cc1c(I)c(S(N)(=O)=O)nn1C 1690143431 OTLKOWBMULAWAZ-UHFFFAOYSA-N 301.109 -0.019 0 40 DBAB O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O 2583763 DPEGQJDYRIQRHI-VVSAWPALSA-N 321.285 -0.494 0 40 DBAB COC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 4763144 QWGCABODXPAQFR-PWSUYJOCSA-N 324.333 -0.049 0 40 DBAB O=C(COC(=O)CNC(=O)c1ccco1)Nc1ncccn1 8429152 WFVBPYLKUSENHC-UHFFFAOYSA-N 304.262 -0.019 0 40 DBAB Cc1c(CC(=O)NC[C@H](O)CO)c(=O)oc2cc(O)cc(O)c12 12892812 DVDYNQTZKIFELQ-VIFPVBQESA-N 323.301 -0.475 0 40 DBAB biogenic C[C@H]1CN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C[C@@H](C)O1 16443472 DIAGBNAVIBBKTD-AEJSXWLSSA-N 324.381 -0.653 0 40 DBAB Nc1nccnc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 40484987 CPSZWVBLZGRBSU-UHFFFAOYSA-N 307.335 -0.364 0 40 DBAB NC(=O)C(NC(=O)CCc1nnc(-c2ccsc2)o1)C(N)=O 43481343 YFEXVUIQTAHCDT-UHFFFAOYSA-N 323.334 -0.814 0 40 DBAB CC(=O)Nc1nc(NC(C)=O)nc(-c2nonc2NC(C)=O)n1 59442813 LKSCULJAMHWSQK-UHFFFAOYSA-N 320.269 -0.203 0 40 DBAB CC(=O)N[C@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)C1 65404152 YTQXZPZDMLNKRY-JTQLQIEISA-N 304.354 -0.243 0 40 DBAB CCc1cn(C[C@H](NC2CCOCC2)C(=O)O)c(=O)[nH]c1=O 67896140 SEYBXTXLRFNBAU-NSHDSACASA-N 311.338 -0.679 0 40 DBAB biogenic,in-vitro CN1CCC[C@H]1[C@@H]1CCCN1C(=O)Cn1ccc(=O)n(C)c1=O 69667645 WVPNYCGVSURDLK-STQMWFEESA-N 320.393 -0.368 0 40 DBAB O=C(CCn1cc[nH]c(=O)c1=O)N1CCC[C@@H]1Cn1cccn1 71872028 PGWGHMIGFRHUHW-GFCCVEGCSA-N 317.349 -0.186 0 40 DBAB C[C@@H]1CN(C(=O)[C@@H]2CCCN(C(N)=O)C2)C[C@@H]1N1CCOCC1 76052375 WVVKTZAQXQWXON-MCIONIFRSA-N 324.425 -0.044 0 40 DBAB CC(C)(CO)N1CCN(S(=O)(=O)C2CCOCC2)CC1 95468370 STQXYIPXMLRJGW-UHFFFAOYSA-N 306.428 -0.116 0 40 DBAB CS(=O)(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 14136268 XWHQZGKTZVGGHS-UHFFFAOYSA-N 323.330 -0.421 0 40 DBAB O=C1c2ncn(COCCO)c2NC2=NCN(CC3CC3)CN12 31810885 ARQWLTHGKKMXMI-UHFFFAOYSA-N 320.353 -0.286 0 40 DBAB CNC(=O)C1(C(=O)N2CCN(c3nccc(OC)n3)CC2)CC1 65624185 GEJSDNRNVPWUCR-UHFFFAOYSA-N 319.365 -0.340 0 40 DBAB CN1CCCN(CCN)CCN(CCN)CCCN(C)CC1 68605096 BOOIDOXJMSGBJH-UHFFFAOYSA-N 314.522 -0.835 0 40 DBAB CS(=O)(=O)N1CCN2C(=O)N(Cc3ccccn3)C[C@H]2C1 77266194 LIGNCQQLGUGNCR-LBPRGKRZSA-N 310.379 -0.037 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N1CCOC[C@]2(CC[C@H](Cn3cncn3)O2)C1 96063484 DZTCKEKRDVVWSW-NEPJUHHUSA-N 316.383 -0.512 0 40 DBAB CO[C@H]1CCN(C(=O)CNS(C)(=O)=O)C[C@@]12CCCO2 257248379 JDKFWNFDBVEWON-JQWIXIFHSA-N 306.384 -0.668 0 40 DBAB COc1cc(OC)nc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889090349 KRLLYNVOBGYZDG-SNVBAGLBSA-N 308.338 -0.022 0 40 DBAB COCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 4247364 JKYLZHMETMIWPT-UHFFFAOYSA-N 314.323 -0.754 0 40 DBAB COCCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 16942539 BWVVHHHTYDLQKU-UHFFFAOYSA-N 318.333 -0.308 0 40 DBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(C2CC2)C1 44724528 VISZSUMEPJVCBT-UWVGGRQHSA-N 300.380 -0.452 0 40 DBAB CC(=O)N1CCC[C@H](C(=O)N2CCN(S(C)(=O)=O)CC2)C1 54480532 SPVKGQLCZQHIAI-LBPRGKRZSA-N 317.411 -0.651 0 40 DBAB CC[C@@H](C(N)=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 58341244 QJSFBVDJRMFRMO-LBPRGKRZSA-N 312.395 -0.348 0 40 DBAB Cc1n[nH]c([C@H]2CN(CC(=O)NC3CCOCC3)CCO2)n1 76048394 LNVXBZJPKCTAFS-GFCCVEGCSA-N 309.370 -0.218 0 40 DBAB CN1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1 96197620 MYXJDMZDZQTQTD-UHFFFAOYSA-N 312.395 -0.339 0 40 DBAB Cn1cnc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)c1 257324760 WQATXIIEHAYXAC-AWEZNQCLSA-N 302.338 -0.419 0 40 DBAB O=c1[nH]nc2n(c1=O)C[C@@]1(CCN(Cc3ccccn3)C1)OC2 306131730 KNYZXMJATBFOLX-HNNXBMFYSA-N 315.333 -0.499 0 40 DBAB OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2cc(Cl)ccc2[nH]1 4353693 OTJUGWIBOBZMSV-DBIOUOCHSA-N 302.714 -0.675 0 40 DBAB in-vitro COCCN(CCOC)C(=O)COC(=O)c1c(C)noc1N 12974342 SCTAFLLFFLWBLX-UHFFFAOYSA-N 315.326 -0.157 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1C 20301919 NQUGTHZFNYYWFN-SNVBAGLBSA-N 300.336 -0.090 0 40 DBAB in-vitro CC[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCN1C[C@H](C)O 108089274 KUPPDTHKGARVGA-NWDGAFQWSA-N 310.398 -0.102 0 40 DBAB O=C1CCC(C(=O)NCCn2ccc3ccoc3c2=O)=NN1 253473160 RUZVTITWVAOBBW-UHFFFAOYSA-N 302.290 -0.023 0 40 DBAB Cc1ccnn1CCC(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1 257251230 JPYZIPZAKVFEST-CYBMUJFWSA-N 307.398 -0.012 0 40 DBAB O=C(O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(CNC3)C2)c1 514290296 WLXYQMNRJOEITM-LSDHHAIUSA-N 317.389 -0.022 0 40 DBAB biogenic,in-vitro CCc1nnc(NC(=S)N[C@H]2CCS(=O)(=O)C2)s1 575424935 WENJBXSVKUFSJX-LURJTMIESA-N 306.438 0.574 0 40 DBAB CC(=O)N1C[C@@H]2COCCN2C2(CN(Cc3cncn3C)C2)C1 1534640187 QBRYATVJUIMTEW-OAHLLOKOSA-N 319.409 -0.463 0 40 DBAB N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O 12484196 GHZRPZABSIWZTC-DGXTUMSLSA-N 305.378 -0.380 0 40 DBAB biogenic,in-vitro COc1ccc([C@H](NC(=O)NC(C(N)=O)C(N)=O)C2CC2)cc1 29729180 LHURMPHWOKQHLQ-LLVKDONJSA-N 320.349 -0.215 0 40 DBAB C[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)n1cncn1 31718102 WISHEBAWBFVCSF-JTQLQIEISA-N 315.337 -0.191 0 40 DBAB Nc1nccnc1C(=O)NC[C@]1(N2CCOCC2)CCSC1 31937829 IOWUWGLDPGZKBT-CQSZACIVSA-N 323.422 -0.004 0 40 DBAB COCCNC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 40159370 DBQLLRGVWZLVRY-GFCCVEGCSA-N 305.334 -0.088 0 40 DBAB C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc(F)c(F)c1 45615575 GNSGSTFYCHECJO-YFKPBYRVSA-N 300.265 -0.336 0 40 DBAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H](C(N)=O)C1 56089253 AMBCDACQQYRKSL-ZETCQYMHSA-N 306.775 -0.122 0 40 DBAB COC(=O)CCN(C[C@H]1CCCO1)C(=O)[C@H]1COCCO1 71908085 VAUOQGNXWCFNLA-VXGBXAGGSA-N 301.339 -0.028 0 40 DBAB Cn1ccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1=O 95955324 MMXNXUVYJNKHEZ-NSHDSACASA-N 313.379 -0.461 0 40 DBAB COCc1cn(C[C@H]2C[C@@H](NC(=O)C(C)C)[C@H](O)[C@@H]2O)nn1 225499174 DGRVARCFHLVGNB-JHEVNIALSA-N 312.370 -0.693 0 40 DBAB biogenic,in-vitro Cn1nccc1C(=O)NC[C@@]1(O)CCN(c2cnccn2)C1 257267133 MGCBYQIPGAVHHP-AWEZNQCLSA-N 302.338 -0.419 0 40 DBAB O[C@@H]1COC[C@H]1N1CCN(c2ccnc(N3CCCC3)n2)CC1 2087122254 OGYXKASJQOHQAY-ZIAGYGMSSA-N 319.409 -0.042 0 40 DBAB CN(C[C@@H]1COc2ccccc2O1)c1nn(C)c(=O)n(C)c1=O 12779880 VQDQPIKHBYFTAA-SNVBAGLBSA-N 318.333 -0.245 0 40 DBAB COCCN1CC[C@@]2(CCCN(C(=O)CNC(C)=O)C2)C1=O 96224008 XNCQOQRMFQRLTN-OAHLLOKOSA-N 311.382 -0.390 0 40 DBAB CNc1ncccc1CN1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1 257320766 VYMUDHSAXJLXQT-CHWSQXEVSA-N 316.365 -0.179 0 40 DBAB CN1CCC[C@@H](N2CCN(c3ncccc3C(N)=O)CC2)C1=O 538709418 IIDSNXSWANUPKT-CYBMUJFWSA-N 317.393 -0.077 0 40 DBAB CC(=O)CC(=O)NCCCC[C@@H](NC(=O)CC(C)=O)C(=O)O 5631647 IRQVCHLJKOPCCZ-LLVKDONJSA-N 314.338 -0.200 0 40 DBAB Cc1cc(C)c(CNC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)[nH]1 65512369 MWDRKENABMROEQ-JTQLQIEISA-N 313.379 -0.022 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](n3cncn3)C2)c1=O 75602529 XOMUVBMECYSOOV-LLVKDONJSA-N 318.337 -0.998 0 40 DBAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)[C@H](C)O 105102066 YVXVFUDIPSKCTF-TVYUQYBPSA-N 310.350 -0.309 0 40 DBAB CN(CC(=O)N1CC[C@H](Oc2cccnn2)C1)S(C)(=O)=O 225414039 ZKYYFJWMLJJRGP-JTQLQIEISA-N 314.367 -0.652 0 40 DBAB CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1 257205107 AXRSBDXCCXIFHE-RYUDHWBXSA-N 307.416 -0.466 0 40 DBAB CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2O1 585109087 TTWZPYCQDNCDOL-HBNTYKKESA-N 307.354 -0.477 0 40 DBAB CC(=O)OCCCCn1cc(N2CCOCC2)c(=O)[nH]c1=O 4698043 LFYSWSDEHXJWET-UHFFFAOYSA-N 311.338 -0.284 0 40 DBAB NC(=O)CCn1c(SCC(=O)NC(N)=O)nnc1C1CC1 12750526 PAJIRJALBGJUET-UHFFFAOYSA-N 312.355 -0.682 0 40 DBAB O=C(NCCN1CCN(c2ncccn2)CC1)c1cc[nH]n1 57062885 AMWWZQMXLRIRMC-UHFFFAOYSA-N 301.354 -0.248 0 40 DBAB C[C@H](O)CN1CCN(CCS(=O)(=O)C(F)(F)F)CC1 72254026 CSLHWLWLQCGAON-VIFPVBQESA-N 304.334 -0.081 0 40 DBAB CN(C)CC(=O)N1CCCn2c(nnc2Cn2cccn2)C1 96259666 ZQSQTRFEMALFIV-UHFFFAOYSA-N 303.370 -0.183 0 40 DBAB NS(=O)(=O)c1ccc(N2C(=O)N[C@@H](CC(=O)O)C2=O)cc1 218710754 DSXJZXLIEWARRQ-QMMMGPOBSA-N 313.291 -0.767 0 40 DBAB O=C(N[C@@H]1CCNC12CCC2)N1CC[C@@](O)(c2cnn[nH]2)C1 529356021 YKVGNZFSFAHGMY-YGRLFVJLSA-N 306.370 -0.308 0 40 DBAB CCc1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)s1 575425319 XYWPMRXDDKLECZ-PHDIDXHHSA-N 304.422 -0.039 0 40 DBAB CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)NCCn2ccnc2C)[C@@H]1O 585280346 FXEHLKDXORHWMO-MCIONIFRSA-N 308.382 -0.074 0 40 DBAB CCNC(=O)CNC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 9460218 PIKWHAFPQHJODA-BONVTDFDSA-N 324.381 -0.261 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)NC[C@H]1Cc2ccccc2O1 33116893 MRIBDAAGWXQKKI-LLVKDONJSA-N 301.302 -0.344 0 40 DBAB CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@@H]2O1 44021109 CPZJIGLBUSHTJI-FDDDBJFASA-N 318.713 -0.400 0 40 DBAB in-vitro COCC(=O)N1CCN(C(=O)Cn2nnc3ccccc32)CC1 49247624 SKRQEJICCPGRBW-UHFFFAOYSA-N 317.349 -0.252 0 40 DBAB CCn1ncc(S(=O)(=O)N2CCO[C@](C)(C(N)=O)C2)c1C 72379778 NFFHTNHMMHHLSS-LBPRGKRZSA-N 316.383 -0.524 0 40 DBAB CS(=O)(=O)CCN1CCO[C@H](CNc2cccnn2)C1 78893489 WPRPEXMJRKKLLZ-LLVKDONJSA-N 300.384 -0.366 0 40 DBAB CC(=O)N1CCNC(=O)C12CCN(Cc1cnn(C)c1)CC2 96230423 SKWBLOKNYZDPPR-UHFFFAOYSA-N 305.382 -0.267 0 40 DBAB NC(=O)[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]4[C@@H]1[C@H]2[C@@H]5n1c(=O)n(-c2ccccc2)c(=O)n13 104284817 DPTXGBFLRIRMFQ-BIZNOABESA-N 322.324 -0.496 0 40 DBAB Cc1noc([C@H](C)N2CCN(CCN3C(=O)CNC3=O)CC2)n1 105864568 BRPFFDGUQQBQLS-JTQLQIEISA-N 322.369 -0.392 0 40 DBAB CCS(=O)(=O)N1CCN(C2CCOCC2)C[C@H](C(N)=O)C1 257258708 KVEOCCUNDWEIHG-NSHDSACASA-N 319.427 -0.766 0 40 DBAB O=S1(=O)C[C@@H](O)[C@@H](N(CCO)Cc2cccc(F)c2)C1 575420047 DSXVUNUWFYTNDI-QWHCGFSZSA-N 303.355 -0.222 0 40 DBAB O=C(Cc1ccc2c(c1)CCCO2)N[C@@H]1COC[C@@H](O)[C@H]1O 585285574 PEMNZESRYRRNQE-IOASZLSFSA-N 307.346 -0.209 0 40 DBAB CN(C)CCN1C[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565546425 AXJIZOGHRDQROM-MEBFFEOJSA-N 307.394 -0.643 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCO)cc1 6175216 WYQBPPQHRIIHEN-VIFPVBQESA-N 302.352 -0.530 0 40 DBAB Cc1cccc2c(=O)n(CC(=O)N3CCNC(=O)C3)cnc12 16203403 SPPCCDPLMDEBDX-UHFFFAOYSA-N 300.318 -0.337 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)CCn2cccn2)C1 65446424 MOAZGHDTTJNKDX-LLVKDONJSA-N 300.384 -0.187 0 40 DBAB C[C@H](O)CN1CCN(CC(=O)NC2CCN(C3CC3)CC2)CC1 72267379 BGIZITAUSGSFLW-AWEZNQCLSA-N 324.469 -0.272 0 40 DBAB Cc1cc([C@@H]2CN(C(=O)CN3C(=O)CNC3=O)CCO2)ccn1 257281175 ONYRHTXHZJEKDQ-LBPRGKRZSA-N 318.333 -0.158 0 40 DBAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2 514288488 BIZXDJFVHQJNFR-LSDHHAIUSA-N 309.410 -0.483 0 40 DBAB biogenic,in-vitro CN1C(=O)c2ccccc2[C@@H]1CNC(=O)[C@@H]1CCS(=O)(=O)N1 529997400 YSZSDNCZKFCVEI-RYUDHWBXSA-N 323.374 -0.379 0 40 DBAB Cn1ncnc1CN1CCO[C@@H](C(=O)N2CCSCC2)C1 1888900961 NUFOOMOGYQPBTH-LLVKDONJSA-N 311.411 -0.409 0 40 DBAB COC(=O)c1cnc2c(c1C(=O)OC)c(=O)n(C)c(=O)n2C 381777 IKSRGAYNHJUUAL-UHFFFAOYSA-N 307.262 -0.795 0 40 DBAB C[C@@]1(NC(=S)Nc2n[nH]c(C(=O)O)n2)CCS(=O)(=O)C1 12173810 QJBLFMAITPAGGW-SECBINFHSA-N 319.368 -0.634 0 40 DBAB CN(CCCNC(=O)[C@@H]1CCCN(C(N)=O)C1)S(C)(=O)=O 42777613 QQUGDWTYFKILJF-SNVBAGLBSA-N 320.415 -0.825 0 40 DBAB CN1N=C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CCC1=O 44889384 TXFKMWSEYAMVNW-UHFFFAOYSA-N 324.362 -0.442 0 40 DBAB CC(=O)N1CCC(NS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 48303892 AVBBWEURNDRMHS-PHIMTYICSA-N 319.427 -0.059 0 40 DBAB COCCN1CCCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 65435111 IBRVSXGSRSIWTH-GFCCVEGCSA-N 319.427 -0.463 0 40 DBAB CS(=O)(=O)CCCN1CCN(c2ccc3nncn3n2)CC1 69873313 RANTVEXRDNRUOA-UHFFFAOYSA-N 324.410 -0.319 0 40 DBAB CCOCCN1CCN(Cc2cc(=O)n(C)c(=O)n2C)C[C@@H]1C 69893022 SDJVMQVTWHHCLF-ZDUSSCGKSA-N 324.425 -0.373 0 40 DBAB O=C1CN(C(=O)[C@@H]2CN(c3cccc(F)c3)CCO2)CCN1 72352804 YWGCZXYCSCVRJP-ZDUSSCGKSA-N 307.325 -0.011 0 40 DBAB CC(=O)NCC(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1 96188584 NJEYOHMALIVQRO-ZDUSSCGKSA-N 316.365 -0.126 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)n1 1565546191 VHFLUPRHEZNQFZ-XQQFMLRXSA-N 321.381 -0.481 0 40 DBAB C[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 13000140 PXJJZYGEQWCZJR-QMMMGPOBSA-N 314.367 -0.068 0 40 DBAB CC(C)OC[C@H](O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71279715 VCZIOBSKFHGSKS-ZIAGYGMSSA-N 320.455 -0.423 0 40 DBAB CCc1nc2n(n1)C[C@@H](NCCC(=O)N1CCOCC1)CC2 71871776 DYSWEKKIYVCGJT-LBPRGKRZSA-N 307.398 -0.006 0 40 DBAB CN1C(=O)N[C@](C)([C@@H]2CCCN(CC(=O)NC3CC3)C2)C1=O 76059384 WVORKNFYAKXHAG-MEBBXXQBSA-N 308.382 -0.083 0 40 DBAB CC(=O)NCC(=O)N1CC[C@@H](Oc2cncc(N(C)C)n2)C1 225404266 LDCPHRQQIKVRMO-LLVKDONJSA-N 307.354 -0.342 0 40 DBAB O=c1/c(=C/Nc2nnc[nH]2)sc2nc(-c3ccncc3)nn12 256055578 LZFDZXUNFBHANS-YVMONPNESA-N 312.318 -0.100 0 40 DBAB COc1cc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)ncn1 1889089280 ABBNDLPNCIRWSY-UHFFFAOYSA-N 318.337 -0.389 0 40 DBAB COCCNC(=O)C1(n2cccn2)CCN(C(=O)COC)CC1 2055782235 RWCDYWNQEJWVRL-UHFFFAOYSA-N 324.381 -0.390 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccc(F)cc1 223834 NGPXLRPZGWUYQQ-UHFFFAOYSA-N 313.310 -0.011 0 40 DBAB CN(C)c1ccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 4366926 ONMPPZRSGPJSDF-RYMFRWLXSA-N 315.391 -0.355 0 40 DBAB COC(=O)c1ccc(OC(=O)CN2C(=O)C(=O)N(C)C2=O)cc1 5525356 AWGZOYUGCIOVRJ-UHFFFAOYSA-N 320.257 -0.201 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1 12506164 YBWUYYVFHIGKPL-KCJUWKMLSA-N 301.320 -0.096 0 40 DBAB [O-][n+]1onc2c1[C@@H](N1CCOCC1)CC[C@@H]2N1CCOCC1 20790904 MQIHSSGFLMZPAH-RYUDHWBXSA-N 310.354 -0.152 0 40 DBAB NC(=O)C(NC(=O)N[C@@H]1CCc2c(Cl)cccc21)C(N)=O 56901191 LVVRTOCPHDXJAY-SECBINFHSA-N 310.741 -0.034 0 40 DBAB CS(=O)(=O)c1cnc(N2CCC[C@@H](C(=O)O)C2)nc1O 96516167 HPWGLJNIZYQQCE-SSDOTTSWSA-N 301.324 -0.113 0 40 DBAB O=C(c1ccccc1)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1 217343787 DRVYITMTGBQPDT-QWHCGFSZSA-N 313.375 -0.331 0 40 DBAB COCC(=O)N1Cc2ccnn2[C@@H](CC(=O)N2CCOCC2)C1 585095172 HYMVIYRJTHDRMS-ZDUSSCGKSA-N 322.365 -0.338 0 40 DBAB O=C([C@H]1CN(c2nccn3nccc23)CCO1)N1CCOCC1 1889119613 FMGAAAUBRWEMSV-CYBMUJFWSA-N 317.349 -0.207 0 40 DBAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NC(N)=O)C2=O)cc1 2653309 PFYPGXIJBQMTRN-AWEZNQCLSA-N 304.306 -0.043 0 40 DBAB NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](NC(=O)Nc3ccccc3)CO[C@H]12 4222746 VAQXCYQIZPQQLL-OIMNJJJWSA-N 321.333 -0.155 0 40 DBAB biogenic,in-vitro COC(=O)c1c(C(N)=O)n[nH]c1[C@@H]1OC[C@H]2OC(C)(C)O[C@@H]12 4973050 LPTRLXOCHNBPCH-PDFZIDOMSA-N 311.294 -0.113 0 40 DBAB C[C@@H]1C[C@@H](N2CCN(c3ccc4nncn4n3)CC2)C(=O)O1 69895234 HIYOSGWWRKBDRV-GHMZBOCLSA-N 302.338 -0.050 0 40 DBAB Cc1ccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)cc1C 1630093 GGCGGTFQEQKTIA-UHFFFAOYSA-N 303.274 -0.207 0 40 DBAB COC(=O)C(=O)c1c(C(=O)OC)nc2nnc(N)n2c1C1CC1 8655746 UXJRMXSTAJXHAK-UHFFFAOYSA-N 319.277 -0.274 0 40 DBAB O=C(CNC(=O)CNC(=O)c1ccco1)NCc1ccncc1 8747628 JNTPNJFLIHFPQK-UHFFFAOYSA-N 316.317 -0.163 0 40 DBAB O=c1[nH]cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(=O)[nH]1 28047676 ZSMNNJFQRCQLEU-UHFFFAOYSA-N 307.291 -0.260 0 40 DBAB Cc1nn(CC(C)C)c(C)c1CCC(=O)NC(C(N)=O)C(N)=O 29095806 OJEUZOQBRVBYPN-UHFFFAOYSA-N 323.397 -0.456 0 40 DBAB CCc1cc2c(=O)n(CC(=O)N3CCNC(=O)C3)cnc2s1 29509961 SIDKZTNIKBHVKF-UHFFFAOYSA-N 320.374 -0.021 0 40 DBAB CCNC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 69581199 BDQGFRVSGUJNAP-UHFFFAOYSA-N 306.370 -0.166 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)NCc2cc[nH]n2)C1 89486605 OGHJXTIBFLWFIJ-SNVBAGLBSA-N 301.372 -0.367 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)N(CCO)CCO)c(C)c1 95454430 PWIGBLXVEVAPFK-UHFFFAOYSA-N 317.363 -0.243 0 40 DBAB CN1C[C@H](C(=O)O)CN2CCN(C(=O)c3cccn3C)C[C@H]2C1 96100481 VYEXVFQMOVOCFR-QWHCGFSZSA-N 320.393 -0.202 0 40 DBAB COCc1cnc2n1CCN(C(=O)CS(C)(=O)=O)[C@@H]2C 96205982 VGFOPCNCEGRFKF-SECBINFHSA-N 301.368 -0.023 0 40 DBAB COC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 101163739 NBIJWBIYEALZSO-JQWIXIFHSA-N 315.285 -0.064 0 40 DBAB O[C@H](CN1CCO[C@H](CNc2cccnn2)C1)Cn1cccn1 107141281 QBJJCKWZUMRCKY-ZIAGYGMSSA-N 318.381 -0.153 0 40 DBAB Cn1cc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cccn3)[C@H]2O)cn1 952844791 JGPDPAMQRVSOEB-XGFWRYKXSA-N 305.338 -0.568 0 40 DBAB biogenic,in-vitro O[C@H]1COC[C@@H]1N1CCN(c2cc(-n3cccn3)ncn2)CC1 2087122928 UULGNGLIKKMCFA-STQMWFEESA-N 316.365 -0.456 0 40 DBAB COC[C@@H](C)NC(=O)CN1CCC(NS(C)(=O)=O)CC1 13006064 MATUUYFDICDYOZ-SNVBAGLBSA-N 307.416 -0.849 0 40 DBAB COCCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 13582055 XUXALGJPYXDRNP-UHFFFAOYSA-N 313.335 -0.469 0 40 DBAB O=C1CN(CC(=O)NC(=O)NCCc2cccs2)CCN1 14119895 FZGBCTUDKHBWLB-UHFFFAOYSA-N 310.379 -0.452 0 40 DBAB CCOC(=O)C1=C(COC(=O)C2=COCCO2)NC(=O)NC1 18264289 NSCIWEBCVJTPPN-UHFFFAOYSA-N 312.278 -0.452 0 40 DBAB C[C@@H]1CN(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)CCO1 25756399 KUXUKIFNORKBTC-RISCZKNCSA-N 319.361 -0.013 0 40 DBAB COC[C@H](C)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 30494101 FPJREJHOBHYRMH-QMMMGPOBSA-N 308.381 -0.353 0 40 DBAB CCOC(=O)N1CCN([C@H](CC(=O)OC)C(=O)OC)CC1 35804769 HPUBSSZILWIBEM-SNVBAGLBSA-N 302.327 -0.135 0 40 DBAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(N)=O)CC1 37189602 XSWIJYIHEMGQMA-VIFPVBQESA-N 316.383 -0.528 0 40 DBAB O=C(NCCn1ncccc1=O)c1cccc(-n2cnnn2)c1 38488146 LDJKMUKWRAKMIH-UHFFFAOYSA-N 311.305 -0.351 0 40 DBAB CS(=O)(=O)N1CCC(CNC(=O)c2ccc[nH]c2=O)CC1 58341859 QHTPAWIJPIRQQB-UHFFFAOYSA-N 313.379 -0.224 0 40 DBAB CCOc1ccccc1NC(=O)CN1C[C@H](O)C[C@@H]1C(N)=O 65606156 AAYIMDJRFLPSIY-ZYHUDNBSSA-N 307.350 -0.056 0 40 DBAB CCCc1n[nH]c([C@H]2CN(C(=O)Cn3cncn3)CCO2)n1 78889742 NKHKNJCUVHUYBZ-SNVBAGLBSA-N 305.342 -0.051 0 40 DBAB COCCn1nc(C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)ccc1=O 78895441 KWFJZINSIUSYCE-YPMHNXCESA-N 308.382 -0.088 0 40 DBAB C[C@H]1C[C@@H]1C(=O)OCCN(C)S(=O)(=O)N1CCOCC1 95394209 CVPJAZNVHKWOTG-QWRGUYRKSA-N 306.384 -0.306 0 40 DBAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108535151 IAVBFAWOESBCOL-RHYQMDGZSA-N 302.396 -0.096 0 40 DBAB CN(C)CCN1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565546424 AXJIZOGHRDQROM-BJJPWKGXSA-N 307.394 -0.643 0 40 DBAB O=C([C@@H]1CCOC1)N1CCc2nnc(Cn3cccn3)n2CC1 1614940583 HJHRXEMQVBSBGX-GFCCVEGCSA-N 316.365 -0.056 0 40 DBAB CCOC(=O)CCCNC(=O)COC(=O)C1=NNC(=O)CC1 5979653 NFNUVBCIBPUXNI-UHFFFAOYSA-N 313.310 -0.745 0 40 DBAB CCc1noc(CN2CCN(S(=O)(=O)N(C)C)CC2)n1 36397731 MXNAEKIXOHGTTI-UHFFFAOYSA-N 303.388 -0.444 0 40 DBAB C[C@H](CN(C)C(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O 42699767 HDEZTKZCPQZUKZ-ZJUUUORDSA-N 306.384 -0.020 0 40 DBAB CC[C@@](C)(CNC(=O)Cn1ccc(=O)[nH]c1=O)N1CCOCC1 42775558 RHTJFKDOJSABSW-HNNXBMFYSA-N 324.381 -0.846 0 40 DBAB NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2F)CCO1 72074383 JJRQRSFKESJDGD-LLVKDONJSA-N 302.327 -0.158 0 40 DBAB CCN1C[C@H](C)[C@H](NS(=O)(=O)c2cc(C(N)=O)n(C)c2)C1 76058560 TYUCAAOVZFJZBD-GXSJLCMTSA-N 314.411 -0.258 0 40 DBAB COCCN1C(=O)CO[C@@H]2CN(C(=O)c3cc(C)on3)C[C@H]21 96246298 QVHVKOFQJMYQOX-VXGBXAGGSA-N 309.322 -0.319 0 40 DBAB CCN=c1ccnc(N2CCN(Cc3nncn3C)CC2)[nH]1 2087124840 ZYOKCONYSZZIRR-UHFFFAOYSA-N 302.386 -0.219 0 40 DBAB CC(C)CN1C(=O)C(=O)N(CC(=O)NC(=O)NC(C)C)C1=O 3454110 DBBHYLVLIKWNAD-UHFFFAOYSA-N 312.326 -0.333 0 40 DBAB COC(=O)c1c(C(N)=O)n[nH]c1[C@@H]1OC[C@@H]2OC(C)(C)O[C@H]21 4973051 LPTRLXOCHNBPCH-DWFIKQFRSA-N 311.294 -0.113 0 40 DBAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCCCO 6584606 GMTOWBRJMLDWKJ-UHFFFAOYSA-N 314.407 -0.011 0 40 DBAB Cc1noc(C)c1S(=O)(=O)NCCCN1CCNCC1 19681078 CMLOWEMOKDTEKE-UHFFFAOYSA-N 302.400 -0.135 0 40 DBAB CCn1nccc1C(=O)N1CC(C(=O)N2CCN(C)CC2)C1 19748643 DFPSBHGBTTUJAS-UHFFFAOYSA-N 305.382 -0.251 0 40 DBAB Cn1ncc2c(N3CCN([C@H]4CCOC4=O)CC3)ncnc21 23662414 IAMBTSIHYZWMES-NSHDSACASA-N 302.338 -0.199 0 40 DBAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCCNS(C)(=O)=O 29684367 FZRKAJCPFDLFRJ-CABZTGNLSA-N 314.363 -0.120 0 40 DBAB O=C(Cn1nnc2ccccc2c1=O)NCC(=O)NC1CC1 36366139 VNZXFSRZSDNNAJ-UHFFFAOYSA-N 301.306 -0.814 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)N2CCC[C@H](C(=O)O)C2)C1 37436181 XPTTUBRVNNQPBO-QWRGUYRKSA-N 318.395 -0.019 0 40 DBAB CN(CC(=O)NCc1nncn1C)c1ncnc2[nH]cnc12 56872079 ZIJWJAQAXNXSJI-UHFFFAOYSA-N 301.314 -0.766 0 40 DBAB CCN1CCN(C2CCN(CCN3C(=O)CNC3=O)CC2)C1=O 69701581 BVBBOKKTLZJXJF-UHFFFAOYSA-N 323.397 -0.240 0 40 DBAB CC1(C)O[C@@H](CN2C(=O)C=CC2=O)[C@@H](CN2C(=O)C=CC2=O)O1 98174837 PZPWTIVPIDHTKS-AOOOYVTPSA-N 320.301 -0.644 0 40 DBAB O=S1(=O)C=C[C@@H](NC(=S)Nc2ncnc3[nH]cnc23)C1 575424165 SWCKTZPWTMVNJM-ZCFIWIBFSA-N 310.364 -0.050 0 40 DBAB Cn1nc(C(=O)N2CCN(c3ccccn3)C(=O)C2)ccc1=O 1565522354 NOWBCVRCNNMDFM-UHFFFAOYSA-N 313.317 -0.336 0 40 DBAB CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 15277561 LIEKLUBCIPVWQD-IQEPQDSISA-N 308.294 -0.471 0 40 DBAB in-vitro O=C(NCCCN1CCCC1=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 35907737 LDUVVSZUEINDHN-DNIRFERGSA-N 308.334 -0.231 0 40 DBAB COC(=O)Cc1nnn(CC(=O)NC(=O)Nc2ccccc2)n1 58203409 GUADTFMDZOTPPO-UHFFFAOYSA-N 318.293 -0.263 0 40 DBAB Cc1cc(-c2noc(CNC(=O)C3=NNC(=O)CC3)n2)no1 225813961 VZZMPGOGZCOJCT-UHFFFAOYSA-N 304.266 -0.085 0 40 DBAB COc1cc(CCC(=O)N2CCN(C)C[C@H](C(N)=O)C2)on1 257336943 YQRVDXMXSUTSSY-JTQLQIEISA-N 310.354 -0.509 0 40 DBAB Cc1cc(NC(=O)C(=O)NC[C@]2(OCCO)CCOC2)no1 1565520332 NNCLFOUYNZFLOB-CYBMUJFWSA-N 313.310 -0.794 0 40 DBAB C[C@@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 536473 BEEDNGUCDXIYHQ-SECBINFHSA-N 307.354 -0.206 0 40 DBAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](CO)C(=O)O)cc1 1655042 YJOYEIRYJDOKCG-VIFPVBQESA-N 302.308 -0.572 0 40 DBAB Cn1c(=O)oc2cc(S(=O)(=O)NCCOCCO)ccc21 12290751 MOPAPAJGPAVUBV-UHFFFAOYSA-N 316.335 -0.581 0 40 DBAB CCC(NCCN1CCOCC1)=C1C(=O)N(C)C(=O)N(C)C1=O 19707044 XYGBUNFCFYSFEN-UHFFFAOYSA-N 324.381 -0.377 0 40 DBAB C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]1O 38316572 GLZZDIVAKKZUKU-ZGUVBZSNSA-N 300.702 -0.519 0 40 DBAB Cc1oc(-c2ccccc2)nc1C(=O)NC(C(N)=O)C(N)=O 42788455 ZHVIKKQGWUOLNX-UHFFFAOYSA-N 302.290 -0.281 0 40 DBAB Cn1cc(S(=O)(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cn1 49336310 RXQJZORQQZJDLZ-SECBINFHSA-N 322.412 -0.878 0 40 DBAB C[C@@H]1CNCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1 54371443 WHNLHMWPSPBFJP-SECBINFHSA-N 319.408 -0.684 0 40 DBAB COc1ccnc(N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1 69698055 FMTMMLDMMQKAKE-CYBMUJFWSA-N 318.381 -0.135 0 40 DBAB C[C@@H](O)CN1CCN(C(=O)c2cccc(OCC(N)=O)c2)CC1 75602901 WWHOMFYTWWNLKC-GFCCVEGCSA-N 321.377 -0.311 0 40 DBAB COc1ccccc1OCc1cn(CC(=O)NCC(N)=O)nn1 227160166 QSONYOXYEWMLNS-UHFFFAOYSA-N 319.321 -0.533 0 40 DBAB O=C(O)CCN(C[C@H]1CCCO1)C(=O)[C@@H]1CCS(=O)(=O)C1 532003402 XNTWJVCORJXEMT-GHMZBOCLSA-N 319.379 -0.097 0 40 DBAB CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732729 BLXFQGHNMWEOTQ-SNVBAGLBSA-N 300.384 -0.125 0 40 DBAB O=CN(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 9418867 CMPKOLDALHIBHH-UHFFFAOYSA-N 313.379 -0.298 0 40 DBAB C[C@@]1(NC(=O)CN2CCn3ccnc3C2)CCS(=O)(=O)C1 97201351 OUAXMFLUZNMTJT-CYBMUJFWSA-N 312.395 -0.608 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H](O)[C@H]4O)[C@H]3C2=O)c1 100927017 AVFRBVPLNNJIIL-PJGZEUCASA-N 317.297 -0.138 0 40 DBAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(N)[nH]c(=O)[nH]c1=O 226745924 RTWRHMXVCLPWJB-VIFPVBQESA-N 319.273 -0.078 0 40 DBAB NC(=O)[C@@H]1CN(c2ncccn2)CCN(C2CCOCC2)C1 257338754 YYVJZEXMYMQQLV-LBPRGKRZSA-N 305.382 -0.121 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 87515 LCCLUOXEZAHUNS-CCQAIOMUSA-N 307.310 -0.182 0 40 DBAB CSCC[C@H](NC=O)C(=O)N[C@@H](CCCCN)C(=O)O 8076277 LDDPHDXNAAAIHP-UWVGGRQHSA-N 305.400 -0.448 0 40 DBAB COC(=O)Cc1nnn(CC(=O)N2CCc3ccccc3C2)n1 58294471 JVRIKQLTXXZTJN-UHFFFAOYSA-N 315.333 -0.027 0 40 DBAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2N1C(C)=O 96182749 JYOWQDNILRWULF-RTXFEEFZSA-N 317.349 -0.716 0 40 DBAB CN(C)CCNC(=O)[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2 104815756 BJQVYUUUVGYINO-SOUVJXGZSA-N 321.425 -0.313 0 40 DBAB Cc1cnn(CC(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)c1 257330823 XQFBYERQKQPXKL-UMVBOHGHSA-N 308.382 -0.468 0 40 DBAB COCC(=O)N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1 2055729789 KWSVHTHFFNJTTP-GHMZBOCLSA-N 309.366 -0.139 0 40 DBAB N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1605476 YSWHPLCDIMUKFE-QWRGUYRKSA-N 310.306 -0.304 0 40 DBAB endogenous,in-man Cn1nc2c(cc1=O)CN(CC(=O)NCc1ccccn1)CC2 72302437 QVEJWYBETNLGLJ-UHFFFAOYSA-N 313.361 -0.150 0 40 DBAB CN1CC(=O)N(CCCC(=O)N[C@H]2CCc3nccn3C2)C1=O 75572945 HIIBCGFBBZFEIQ-NSHDSACASA-N 319.365 -0.012 0 40 DBAB Cn1ncc(N2CCC[C@@H](NS(C)(=O)=O)C2)c(Cl)c1=O 95947693 CTLRLXYZKPRGMX-MRVPVSSYSA-N 320.802 -0.048 0 40 DBAB COCCNC(=O)C[C@@H]1COC[C@H]2CN(S(C)(=O)=O)C[C@@H]12 96065265 WDSXQUHZNGEVAQ-UTUOFQBUSA-N 320.411 -0.707 0 40 DBAB C[C@@H](NCc1cnc(N2CCOCC2)nc1)P(=O)(O)O 218772623 BDYHPJKLAGECPN-VIFPVBQESA-N 302.271 -0.074 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccc(C)o3)C2)CN1C 247965600 HSXNOGNLFCJGTD-NSHDSACASA-N 307.350 -0.141 0 40 DBAB CCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)NCCOC)CO2 575406315 NJTRLCBTVPUTDO-GFCCVEGCSA-N 313.398 -0.539 0 40 DBAB C[C@]1(NNc2ccc(C(=O)O)cc2)CS(=O)(=O)C[C@H]1O 575421008 LXUPUBJHLLZJKO-PWSUYJOCSA-N 300.336 -0.151 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575425753 IKARSVDKTQHMGQ-MNOVXSKESA-N 321.376 -0.869 0 40 DBAB COCCN1CCO[C@H]2CCN(C(=O)c3ncn(C)n3)C[C@@H]21 1074225301 DEINUYHQHPNHJR-RYUDHWBXSA-N 309.370 -0.623 0 40 DBAB C[C@H](C(=O)O)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C 39818 WYZJSDYUWLBIIB-GSVOUGTGSA-N 317.099 -0.169 0 40 DBAB N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12 21986016 MLOZJRLUNNFSGD-HZGVNTEJSA-N 313.364 -0.522 0 40 DBAB in-vitro COc1ccc2c(ccn2CC(=O)NCC(=O)NCC(=O)O)c1 32123951 BFVLLOJQDMYEPD-UHFFFAOYSA-N 319.317 -0.033 0 40 DBAB biogenic Cc1noc(C2CCN(C(=O)CN3C(=O)CN(C)C3=O)CC2)n1 53454841 DKKFTWONQWEQNZ-UHFFFAOYSA-N 321.337 -0.022 0 40 DBAB C[C@@H](O)CN1CCN(CCN2C(=O)NC(C)(C)C2=O)C[C@H]1C 71864466 BNMFUOHFNAEYIB-VXGBXAGGSA-N 312.414 -0.296 0 40 DBAB CC(C)CN1C[C@@H]2CN(C(=O)CCS(C)(=O)=O)C[C@@H]2C1=O 1565555049 PCUWVFNIBOACNN-RYUDHWBXSA-N 316.423 -0.006 0 40 DBAB CNC[C@](C)(O)C(=O)C1=NNC[C@H]1c1ccc2c(c1)OCO2 5534713 FCHPKITWYXVKOI-BONVTDFDSA-N 305.334 -0.002 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)NCCS(C)(=O)=O)o1 71886591 SCJZATVSVUSBHH-UHFFFAOYSA-N 311.337 -0.611 0 40 DBAB Cc1cc(C)c(CNC(=O)CC[C@H]2NC(=O)NC2=O)c(=O)[nH]1 72277594 CBRMFSVFZIIKIZ-SNVBAGLBSA-N 306.322 -0.404 0 40 DBAB CCc1noc(CCC(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)n1 257243931 IJDRHBORIBJQCK-VHSXEESVSA-N 308.338 -0.320 0 40 DBAB O=C(Cc1ccc(F)c(F)c1)NC[C@@H]1COC[C@@H](O)[C@H]1O 585286180 VBQIYXIWENBKJB-IUPBHXKESA-N 301.289 -0.008 0 40 DBAB COCC(=O)N1CC[C@@H]2CN(S(C)(=O)=O)CCO[C@@H]2C1 2055731594 IHJDOPSZMILAFB-GHMZBOCLSA-N 306.384 -0.858 0 40 DBAB CN1CC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 6617555 YFJOBEBSAVDTFH-UHFFFAOYSA-N 302.290 -0.134 0 40 DBAB O=C1NC(=O)c2cc(NC(=O)[C@H]3CCS(=O)(=O)C3)ccc21 32780853 QDMCBRYYWSSGOT-ZETCQYMHSA-N 308.315 -0.057 0 40 DBAB O=C1NC(=O)[C@H](CCC(=O)N2CCN(c3nccs3)CC2)N1 42037831 CJWSEIRIEHEIFN-VIFPVBQESA-N 323.378 -0.220 0 40 DBAB Cc1noc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)n1 44226812 ZHBUWAKFDDZBJZ-UHFFFAOYSA-N 302.356 -0.334 0 40 DBAB CC(=O)N1CCN(C(=O)[C@H](C)NCCn2cc(C)cn2)CC1 69918573 LKCURTYHXCOCAJ-ZDUSSCGKSA-N 307.398 -0.140 0 40 DBAB CS(=O)(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1 85436104 ALKISAAKZMLSKZ-LLVKDONJSA-N 303.384 -0.453 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N1C[C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1 96246363 SICCCBLNVPCZPP-VXGBXAGGSA-N 311.363 -0.547 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(CC(=O)NC3CC3)C[C@@H]2C)CC1 107058252 KOYBIILOYOVIEI-SWLSCSKDSA-N 308.426 -0.251 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C1=O 225380928 CRXHRKPHCZCWFK-KGLIPLIRSA-N 315.373 -0.325 0 40 DBAB biogenic,in-vitro CC(=O)N[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1O 257246915 IWMMHONDIJWQBA-GHMZBOCLSA-N 302.327 -0.304 0 40 DBAB CNc1cc(N2CC[C@](O)(CNC(=O)c3cnco3)C2)ncn1 257269899 MRWWLNIJBLOPQO-AWEZNQCLSA-N 318.337 -0.123 0 40 DBAB O=C1CN(C(=O)[C@@H]2CN(c3ccc(F)cc3)CCN2)CCN1 257273298 NGAHFCDHCIOENQ-ZDUSSCGKSA-N 306.341 -0.438 0 40 DBAB NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1 8848870 YWQABJAFQCGSLS-UHFFFAOYSA-N 305.269 -0.819 0 40 DBAB O=C(c1cccnc1N1CCN(CCO)CC1)N1CCOCC1 19815601 WCOWISBFHIDBNX-UHFFFAOYSA-N 320.393 -0.332 0 40 DBAB CCNC(=O)C1CCN(Cc2nc(N)nc(N(C)C)n2)CC1 27414688 YNSFQICABJCCFN-UHFFFAOYSA-N 307.402 -0.132 0 40 DBAB CCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2C1 67897655 QWHGHFFVBBUAAY-MNOVXSKESA-N 307.354 -0.439 0 40 DBAB biogenic,in-vitro CC[C@@H](C)NC(=O)CN1CCN(CCC(=O)NC(N)=O)CC1 69350344 NBSRMWYDCYDJFL-LLVKDONJSA-N 313.402 -0.896 0 40 DBAB C[C@H]1COCCN1CCCn1c(=O)c2c(ncn2C)n(C)c1=O 71828139 NPNXEXIAWFWUGS-NSHDSACASA-N 321.381 -0.456 0 40 DBAB Cn1nc(C(=O)Nc2cc(N3CCOCC3)ncn2)ccc1=O 75166256 IZYWUCYKHIRMOV-UHFFFAOYSA-N 316.321 -0.341 0 40 DBAB CS(=O)(=O)N1CC[C@H]2OCC[C@@]2(C(=O)N2CCOCC2)C1 96064840 CRDDCIAYVWZQKA-DGCLKSJQSA-N 318.395 -0.714 0 40 DBAB CCCC(=O)NCC(=O)NCc1ccnc(N2CCOCC2)n1 206727222 VFOKGICKGZGISN-UHFFFAOYSA-N 321.381 -0.154 0 40 DBAB CCS(=O)(=O)N1CCN(c2cc(C)nc3ncnn23)CC1 223479024 CBRJTWIXBUQFKM-UHFFFAOYSA-N 310.383 -0.096 0 40 DBAB O=C(Nc1cnc(O)nc1O)c1cc(N2CCOCC2)ncn1 253537440 YTBJECUEHUXRHB-UHFFFAOYSA-N 318.293 -0.233 0 40 DBAB Cn1ccc(C(=O)NC[C@@]2(O)CCCN(c3cnccn3)C2)n1 257215723 CRIPCCJWBAMCAB-HNNXBMFYSA-N 316.365 -0.029 0 40 DBAB O=S1(=O)CC[C@H](NNS(=O)(=O)c2ccc(F)cc2)C1 575423042 NNSVVSOZMBDZSA-VIFPVBQESA-N 308.356 -0.204 0 40 DBAB NS(=O)(=O)c1cc(C(=O)N2CCNC(=O)C2)ccc1Cl 6557884 OTGBRGFIZGVMRH-UHFFFAOYSA-N 317.754 -0.441 0 40 DBAB COC(=O)c1ccc(C(=O)OC)c2nn3c(N)nnc3nc12 16943011 QSUDPDNGERRHJO-UHFFFAOYSA-N 302.250 -0.172 0 40 DBAB C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)[C@@H]1CCCO1 27888897 MUOPKNHIUOLKJE-ONGXEEELSA-N 305.338 -0.186 0 40 DBAB CC(=O)NCCNC(=O)Cn1cnc2ccc(F)cc2c1=O 40498155 IGBWCAADQSCYPT-UHFFFAOYSA-N 306.297 -0.212 0 40 DBAB COc1ccc(O[C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)nn1 225433572 QPQGRUWJPREVJO-SECBINFHSA-N 317.305 -0.138 0 40 DBAB COC[C@H]1C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](O)[C@@H]1O 225508312 GXOLGDUPNRXWOM-STRQVWJDSA-N 319.354 -0.139 0 40 DBAB biogenic,in-vitro COc1ccccc1CC(=O)N1CCN(C(C)=O)C[C@@H]1C(N)=O 257337893 YUXWNYAAHIOELV-CYBMUJFWSA-N 319.361 -0.218 0 40 DBAB CS(=O)(=O)N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1 2055772193 GQQAHGRWTULQJN-NXEZZACHSA-N 315.395 -0.352 0 40 DBAB Cn1c(NN)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 524776 XVSNEMIIXGGEOJ-UHFFFAOYSA-N 318.312 -0.093 0 40 DBAB CC(C)C[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(N)=O 3152615 FKAIUWYFGOBTMY-ZJUUUORDSA-N 317.386 -0.112 0 40 DBAB O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CCCCNC1=O 42480078 IPQRTKIJPDOLNW-SNVBAGLBSA-N 303.322 -0.719 0 40 DBAB Cc1n[nH]c(C)c1CC(=O)N1CCN(C)[C@H](C(=O)N(C)C)C1 257280969 ONDBKZVUICKBMH-ZDUSSCGKSA-N 307.398 -0.200 0 40 DBAB Cn1c(=O)c2c(ncn2CCCNC2=NCCC2)n(C)c1=O 4162814 JJWHIJLFKFHIAG-UHFFFAOYSA-N 304.354 -0.394 0 40 DBAB biogenic CC(C)N(CCCNC(=O)[C@@H]1CCC(=O)NC1)S(C)(=O)=O 48240056 CPUMQIYBWDMMJY-LLVKDONJSA-N 319.427 -0.311 0 40 DBAB O=C1NCCN[C@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1 59272532 VUJBSNWAQMJVHD-AWEZNQCLSA-N 320.368 -0.048 0 40 DBAB CC(=O)N[C@@H]1CCCN(C(=O)N[C@H]2CCS(=O)(=O)C2)C1 69326628 ALPLOVGPXNGVJD-MNOVXSKESA-N 303.384 -0.516 0 40 DBAB CCS(=O)(=O)N1CCN(CCCN2CCOCC2)CC1 84811567 KUJUAEFLRMGZBV-UHFFFAOYSA-N 305.444 -0.324 0 40 DBAB COCCN1C(=O)CN(C2CCN(S(C)(=O)=O)CC2)C1=O 253408497 YAFZWGDRVXDWAO-UHFFFAOYSA-N 319.383 -0.679 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)CCc2c(C)nc(N)nc2C)CCN1 257240340 HTBMBITXBDDPJI-GFCCVEGCSA-N 320.397 -0.845 0 40 DBAB Cc1nc(S/C(=C/C2C(=O)NC(=O)NC2=O)C(=O)O)n[nH]1 409189390 KLQCEXKXNUSAEX-GORDUTHDSA-N 311.279 -0.844 0 40 DBAB CN1[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2OCCS1(=O)=O 1534639876 NCJWBYQTTJBLDS-NEPJUHHUSA-N 311.363 -0.434 0 40 DBAB CC(=O)OCCSc1nc2c(=O)n(C)c(=O)n(C)c2n1C 1593040 UWXJUTDJMFHHJW-UHFFFAOYSA-N 312.351 -0.374 0 40 DBAB CC(=O)N[C@H]1[C@@H](Oc2ccc(C)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 12378554 XLMQIFNHFQBSND-QMIVOQANSA-N 311.334 -0.682 0 40 DBAB Cn1cccc1[C@H](CNC(=O)C(=O)NC1CC1)N1CCOCC1 21156409 AYIOBDIPMDKDRI-AWEZNQCLSA-N 320.393 -0.207 0 40 DBAB CN(Cc1ccc(C(N)=O)cc1)S(=O)(=O)N1CCOCC1 40497364 KBNOINUKPICSDU-UHFFFAOYSA-N 313.379 -0.206 0 40 DBAB Cc1ccc(-c2n[nH]/c(=N/C(=O)Cn3ncn(C)c3=O)[nH]2)s1 97237453 ABFQRYKDVHIXOC-UHFFFAOYSA-N 319.350 -0.203 0 40 DBAB Cc1noc(C[C@H]2C[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]3O2)n1 1251071280 HFMGHHVRXJOVRI-HBNTYKKESA-N 316.383 -0.184 0 40 DBAB CNC(=O)NC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 21577420 XGALQIBUNCOTGD-UHFFFAOYSA-N 310.335 -0.105 0 40 DBAB COc1ccc(CCNC(=O)C(=O)NC[C@H](C)O)cc1OC 32109830 XFJAFTFKWIVHSK-JTQLQIEISA-N 310.350 -0.141 0 40 DBAB O=S1(=O)C[C@@H](N2CCN(Cc3ccccn3)CC2)[C@@H](O)C1 32865558 DHAOFMCUBKIZJY-KGLIPLIRSA-N 311.407 -0.643 0 40 DBAB COc1cccc(CO[C@@H](C)C(=O)NC(C(N)=O)C(N)=O)c1 43009371 UBLCJXXIWUUVNM-QMMMGPOBSA-N 309.322 -0.944 0 40 DBAB O=C1CN(C(=O)[C@H]2CN(c3cccc(F)c3)CCO2)CCN1 72352805 YWGCZXYCSCVRJP-CYBMUJFWSA-N 307.325 -0.011 0 40 DBAB CN(C)c1nc(CNS(=O)(=O)C2CC2)nc(N(C)C)n1 575604790 BKSBWHPKOXSTRY-UHFFFAOYSA-N 300.388 -0.415 0 40 DBAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(N)=O 5291228 MZTLZHCOEPDNJN-YUMQZZPRSA-N 318.326 -0.091 0 40 DBAB Cn1c(=O)c2ccccc2n2c(CN3CCNC(=O)C3)nnc12 12533652 BFDNJUUHFQHFRC-UHFFFAOYSA-N 312.333 -0.487 0 40 DBAB C[C@@]1(NC(=O)CNC(=O)c2ccco2)CCS(=O)(=O)C1 22550416 PJSFVDYSCLXIOB-GFCCVEGCSA-N 300.336 -0.297 0 40 DBAB NC(=O)C1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1 22665812 NTUXNPBOOMHYOV-UHFFFAOYSA-N 322.317 -0.022 0 40 DBAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN 33542433 DLAGNCUJVZIYFW-UHFFFAOYSA-N 304.354 -0.348 0 40 DBAB COc1ccc([C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)cc1F 45615459 UBTXTHGMEOMDOW-ZCFIWIBFSA-N 312.301 -0.466 0 40 DBAB CCc1nnnn1CC(=O)N1CCN(c2ncccn2)CC1 71839290 ZQJDUGFKQQNUPI-UHFFFAOYSA-N 302.342 -0.626 0 40 DBAB Cn1cnc(C(=O)NC[C@]2(O)CCCN(c3ncccn3)C2)c1 257202599 AMOJDUDLBXYEOJ-OAHLLOKOSA-N 316.365 -0.029 0 40 DBAB C[C@@]1(O)CCN(C(=O)c2cc[nH]n2)C[C@H]1n1ccc(O)nc1=O 257232166 GJRSHCAZWFDMKT-QMTHXVAHSA-N 319.321 -0.490 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)Cc2csc(C)n2)CCN1C(C)=O 257273219 NFSRTSGIPPWUGU-LBPRGKRZSA-N 324.406 -0.201 0 40 DBAB O=C1CN(C(=O)[C@H]2CN(c3ccc(F)cc3)CCN2)CCN1 257273297 NGAHFCDHCIOENQ-CYBMUJFWSA-N 306.341 -0.438 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCC[C@H](Cc2ccn[nH]2)C1 257344821 ZYUCJPJZCWXXKW-SNVBAGLBSA-N 305.338 -0.257 0 40 DBAB CCc1nccn1CCC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257345000 ZZNILSVYYMNCEX-ZIAGYGMSSA-N 322.409 -0.261 0 40 DBAB COc1cnc(C(=O)N2CCC3(CC2)CNC(=O)CO3)nc1 1147034869 AVBHWWIDJRGHJU-UHFFFAOYSA-N 306.322 -0.394 0 40 DBAB CN(C)C(=O)CN1CCC[C@]2(C1)CN(c1ncccn1)C2=O 1565541636 KDQMBSVJJPIRTP-HNNXBMFYSA-N 303.366 -0.006 0 40 DBAB C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)O 1576089 VWPKWOHWTBYMEQ-GXSJLCMTSA-N 310.306 -0.137 0 40 DBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)ccc12 4557159 FAGLTVBWEMHJRP-PMOUVXMZSA-N 308.286 -0.081 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C)cc1 12378556 XLMQIFNHFQBSND-MRLBHPIUSA-N 311.334 -0.682 0 40 DBAB NS(=O)(=O)CCCNC(=O)c1ccnc(-n2cncn2)c1 54138416 XKVAXNKRRAIBGX-UHFFFAOYSA-N 310.339 -0.929 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1 89943330 DWJJXIFYPOTHRV-ZDUSSCGKSA-N 322.409 -0.156 0 40 DBAB CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1 96183261 IAXPPZDIOVNXCM-UONOGXRCSA-N 321.425 -0.217 0 40 DBAB OCCN1CCOC[C@@]2(C[C@H](CNc3cnccn3)CO2)C1 96240688 HKCYGCFXIYSWGD-UKRRQHHQSA-N 308.382 -0.012 0 40 DBAB CNc1cncc([C@H]2CCCN2C(=O)Cn2cc(CO)nn2)n1 257335339 YJTIALJXIRSGFN-GFCCVEGCSA-N 317.353 -0.034 0 40 DBAB O=C1CS(=O)(=O)[C@]2(CCS(=O)(=O)C2)N1c1ccccc1 5183782 RUWFRPATCCHKNR-LBPRGKRZSA-N 315.372 -0.037 0 40 DBAB C[C@H](NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)C(N)=O 12880599 UHGUTZQEVOMGAL-ZETCQYMHSA-N 306.365 -0.758 0 40 DBAB CCN1CCN(CCCNC(=O)C2=NN(C)C(=O)CC2)CC1 41442591 YIFYUMHHGCXUDU-UHFFFAOYSA-N 309.414 -0.262 0 40 DBAB CC(C)CNc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1 43163801 JPFWZGMCLBMEAU-GUBZILKMSA-N 323.353 -0.172 0 40 DBAB C[C@H](CNC(=O)Nc1cnn(CC(N)=O)c1)N1CCOCC1 65518909 OZVFLZNNFVBTKW-SNVBAGLBSA-N 310.358 -0.789 0 40 DBAB CN1CCO[C@](C)(C(=O)N2CCN(c3ncccn3)CC2)C1 72379343 HXOFIERGKGMEML-HNNXBMFYSA-N 305.382 -0.154 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)Cc2csc(C)n2)CCN1C(C)=O 257273218 NFSRTSGIPPWUGU-GFCCVEGCSA-N 324.406 -0.201 0 40 DBAB COCC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O 514289159 WLIHDXPGXKVHPO-JBLDHEPKSA-N 308.325 -0.392 0 40 DBAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)cc1C 575420509 CJKWIQYSVGQCSI-NWDGAFQWSA-N 319.404 -0.260 0 40 DBAB CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)O1 1614933571 PXQZIMMAEZGWGT-IUODEOHRSA-N 323.397 -0.233 0 40 DBAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O 6755471 FERKAOICACJUKX-UHFFFAOYSA-N 317.301 -0.257 0 40 DBAB CC(=O)N[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)C1CCCC1 40476107 GRQYJMDWWUKJSP-VXGBXAGGSA-N 302.396 -0.015 0 40 DBAB CCN1CCN(C2CCN(CC(=O)NCCOC)CC2)C1=O 69705852 ZFUQUYOEYSKAEF-UHFFFAOYSA-N 312.414 -0.029 0 40 DBAB CCOCCN1CCN(CCCS(=O)(=O)N(C)C)CC1 69771472 NHFCKMZZMWLPNO-UHFFFAOYSA-N 307.460 -0.078 0 40 DBAB Cn1cc([C@@H]2C[C@H]2C(=O)NC2CCN(CC(N)=O)CC2)cn1 71841320 POLIJVCYKNTANK-QWHCGFSZSA-N 305.382 -0.411 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCO[C@H](c2cc[nH]n2)C1 72385317 TYQVJIPQKIQKEK-NSHDSACASA-N 302.356 -0.640 0 40 DBAB CNC(=O)NC(=O)[C@H](C)NCC1CCN(CCOC)CC1 89448411 LBNYPDJOILHRMU-NSHDSACASA-N 300.403 -0.222 0 40 DBAB Cn1cnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1=O 578642937 HJMIUSZISXOSGJ-LBPRGKRZSA-N 306.366 -0.145 0 40 DBAB CCN1CCO[C@@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@H]2C1 1565550567 DNGGQTGUWBXTEK-QWHCGFSZSA-N 318.439 -0.010 0 40 DBAB NC(=O)c1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1 3388810 LKSZBNFNMDDDSO-UHFFFAOYSA-N 304.350 -0.079 0 40 DBAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCCO 6763099 XPEYNGNYNRENCP-VIFPVBQESA-N 304.343 -0.009 0 40 DBAB COc1ccc(C(=O)NCCO)cc1S(=O)(=O)N(C)C 16163208 YRYYJPFSFSLFOJ-UHFFFAOYSA-N 302.352 -0.332 0 40 DBAB COc1ccc([C@@H](NC(=O)NC(C(N)=O)C(N)=O)C2CC2)cc1 29729178 LHURMPHWOKQHLQ-NSHDSACASA-N 320.349 -0.215 0 40 DBAB CN(C)S(=O)(=O)N1CCN(Cc2noc(C3CC3)n2)CC1 53607651 WABDRWGWPHRUDO-UHFFFAOYSA-N 315.399 -0.129 0 40 DBAB COCc1cc(CNC(=O)[C@@H]2CCCN(CC(N)=O)C2)n[nH]1 55325631 SVDSADUQTTXHNC-SNVBAGLBSA-N 309.370 -0.630 0 40 DBAB CN1C[C@H](NS(=O)(=O)c2cccc(-n3cnnn3)c2)CC1=O 58281544 LDTCKLFMHYMOHA-SECBINFHSA-N 322.350 -0.829 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)CCn2cncn2)C1 65452776 DHUNYTMCPSQIGV-LLVKDONJSA-N 315.399 -0.544 0 40 DBAB CCCS(=O)(=O)CC(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1 76053453 CPVGRFXXGIGKRL-STQMWFEESA-N 318.439 -0.010 0 40 DBAB CC(=O)N1CCCN(c2ncnc3c2cnn3CCO)CC1 97200124 YHWMOUOTSYQQMS-UHFFFAOYSA-N 304.354 -0.123 0 40 DBAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)O 218135231 HBZDPKUYDPEFAQ-GMXVVIOVSA-N 314.315 -0.011 0 40 DBAB NP1(N)=NP(N)(N)=NP(N)(N)=NP(N)(N)=N1 263632947 LBPPDBIHJVJJKN-UHFFFAOYSA-N 308.108 -0.546 0 40 DBAB COC[C@H](NS(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)O 548218893 SAXRJTDUKLUXPU-QMMMGPOBSA-N 321.307 -0.247 0 40 DBAB Cn1c(O)nc(N2C[C@@H]3CN(c4ccncn4)C[C@@H]3C2)cc1=O 1888842553 JLUVWOCGXFXHAM-PHIMTYICSA-N 314.349 -0.152 0 40 DBAB NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 2214944 NSVKYZIUTPYPRR-UHFFFAOYSA-N 301.397 -0.064 0 40 DBAB O=C1NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3)CC2)N1 12606020 CKSGWIJTHQNJFA-LBPRGKRZSA-N 302.334 -0.067 0 40 DBAB Cn1c(=O)c2c(nc(N)n2C[C@H](O)c2ccccc2)n(C)c1=O 23115296 FZYWGDONYLGIDL-JTQLQIEISA-N 315.333 -0.251 0 40 DBAB C[C@H]1COCCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 44912248 RTIRXVOCZJPPGZ-VIFPVBQESA-N 318.333 -0.507 0 40 DBAB CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)O)cc1 48445687 APQLTDKSVOTVCV-QMMMGPOBSA-N 316.335 -0.437 0 40 DBAB C[C@H](CN1CCOCC1)NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 106562634 DXIHGDUEWZWCJE-JHJVBQTASA-N 321.443 -0.349 0 40 DBAB C[C@H]1C[C@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108535164 IAVBFAWOESBCOL-USZNOCQGSA-N 302.396 -0.096 0 40 DBAB CNc1nccnc1[C@H]1CN(S(=O)(=O)N(C)C)CCO1 257259544 KYWJHKVTCFWDSW-SECBINFHSA-N 301.372 -0.302 0 40 DBAB C[C@@]1(C(=O)NCC2CCOCC2)CN(S(C)(=O)=O)CCO1 257325426 WSXCKAJYYFBOPH-ZDUSSCGKSA-N 320.411 -0.420 0 40 DBAB O=C(Cn1ncccc1=O)NC1CCN(c2cnsn2)CC1 575615369 DDTPJTSHCZQFKL-UHFFFAOYSA-N 320.378 -0.120 0 40 DBAB CNC(=O)C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)n[nH]2)C[C@@H]1O 585277245 HHMDOKHAIAZJGM-SVRRBLITSA-N 320.271 -0.003 0 40 DBAB O=C(c1ccc(F)cc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586320 ZDRLMVPSHBQPGW-KFWWJZLASA-N 324.352 -0.296 0 40 DBAB CCOc1ccc(-n2nnc3c(=O)n(CC(N)=O)cnc32)cc1 4139920 IDTFRKCECVRWHK-UHFFFAOYSA-N 314.305 -0.139 0 40 DBAB CN(C)C(=O)CN1CCN([C@H](C(N)=O)c2ccccc2)CC1 21307895 ZGFKRQWPZFAXKF-HNNXBMFYSA-N 304.394 -0.081 0 40 DBAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CC(n3cccn3)C2)C1=O 75133204 MGRIELJZEBSCSL-AWEZNQCLSA-N 320.353 -0.509 0 40 DBAB Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)C2CCCC2)[C@H]1O 77264074 LIURLLYYXYDRIX-NFAWXSAZSA-N 322.409 -0.056 0 40 DBAB biogenic,in-vitro O=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C1=O 100927011 ZCVZLFODMQEZFF-QZWHEZDRSA-N 317.297 -0.138 0 40 DBAB COC[C@H](O)CN1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 107504321 ADDVWYGOQPRSEG-BMFZPTHFSA-N 313.442 -0.132 0 40 DBAB COCC(=O)NC[C@]1(O)CCN(Cc2ccsc2)C[C@H]1O 257238053 HJJJXRQLHAYRJK-TZMCWYRMSA-N 314.407 -0.192 0 40 DBAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1 12816269 HOXFMYGKZJNOHV-UHFFFAOYSA-N 307.331 -0.048 0 40 DBAB CN(CC(=O)NCc1cccnc1-n1cccn1)S(C)(=O)=O 42056000 RGCKPMHONOQAOV-UHFFFAOYSA-N 323.378 -0.225 0 40 DBAB COCCN1CC[C@H](NC(=O)C(=O)Nc2cccnc2OC)C1 71920365 SUIJKROQSMQCMF-NSHDSACASA-N 322.365 -0.134 0 40 DBAB CS(=O)(=O)N1C[C@@H]2CN(Cc3nccs3)C[C@H](C1)O2 96252601 OYIHRKQJHAULQP-AOOOYVTPSA-N 303.409 -0.012 0 40 DBAB CN1CCC[C@](O)(CN2CCN(C(=O)[C@H]3CCCO3)CC2)C1 253388897 NBDGYCMXRXNFEK-GDBMZVCRSA-N 311.426 -0.234 0 40 DBAB Cc1nn(C)cc1C(=O)NC[C@]1(O)CCN(c2ncccn2)C1 257278485 OCLNETDULZFZKP-OAHLLOKOSA-N 316.365 -0.110 0 40 DBAB CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1cnn(C)c1 585288041 OHKJLIJSBSWDRU-MCIONIFRSA-N 311.382 -0.114 0 40 DBAB CC(=O)CC(=O)NCCCC[C@H](NC(=O)CC(C)=O)C(=O)O 5631645 IRQVCHLJKOPCCZ-NSHDSACASA-N 314.338 -0.200 0 40 DBAB CNC(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 17597516 AGFOBOAMAXYFHB-UHFFFAOYSA-N 305.290 -0.359 0 40 DBAB CN1CC(=O)N(C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1=O 24925256 JNPQSKPIZGZAOS-VIFPVBQESA-N 317.301 -0.463 0 40 DBAB Cn1c(=O)n(CC(N)=O)c(=O)c2ccc(C(F)(F)F)nc21 31450675 JEOJEDNAIQHXJT-UHFFFAOYSA-N 302.212 -0.401 0 40 DBAB CN(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccn1 40540258 RPVZPRRHDTWVLA-UHFFFAOYSA-N 312.395 -0.135 0 40 DBAB NC(=O)CN1CCN(c2ncc(Br)cn2)CC1 51795461 YWJGHXGDDFRGJZ-UHFFFAOYSA-N 300.160 -0.154 0 40 DBAB CC(C)(CNC(=O)CN1CCC[C@H]1C(N)=O)N1CCOCC1 66560769 HCXVQXRLPDFDQW-LBPRGKRZSA-N 312.414 -0.837 0 40 DBAB COC[C@](C)(O)CNC(=O)C(=O)NCc1ccccc1OC 70655699 LJGTZMJSVDJLIF-OAHLLOKOSA-N 310.350 -0.175 0 40 DBAB C[C@@H]1CCCN(S(=O)(=O)NCCn2cc(C(=O)O)nn2)C1 89696342 JWXYYZQFNNXMDB-SECBINFHSA-N 317.371 -0.457 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3OC[C@H](O3)[C@H](O)[C@@H]2O)cc1 101135743 UYFKYDCFEAQDKP-JZRPKSSGSA-N 315.347 -0.881 0 40 DBAB CCS(=O)(=O)N1CCN(C2CCOCC2)C[C@@H](C(N)=O)C1 257258707 KVEOCCUNDWEIHG-LLVKDONJSA-N 319.427 -0.766 0 40 DBAB CCc1nnc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)s1 575424936 WENJBXSVKUFSJX-ZCFIWIBFSA-N 306.438 0.574 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc(C)cc1 4275842 XLMQIFNHFQBSND-QRTUWBSPSA-N 311.334 -0.682 0 40 DBAB COCCOC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@H](C)O 71921350 ACIDHNQUOUCICT-WPRPVWTQSA-N 323.392 -0.035 0 40 DBAB Cn1cc(C(=O)N2CCO[C@H](c3cc(CCO)[nH]n3)C2)cn1 72386022 OKMIVKSOBNXODD-ZDUSSCGKSA-N 305.338 -0.108 0 40 DBAB Cn1cc([C@@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)cn1 97012810 OYJNXZCMANOMST-LBPRGKRZSA-N 316.383 -0.630 0 40 DBAB CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(C)CC2)s1 199519662 AKAOULFKSJHCIF-UHFFFAOYSA-N 319.412 -0.177 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(N2CCCC2)ncn1 225536926 ITLGNTRBCITLRM-SNVBAGLBSA-N 310.379 -0.006 0 40 DBAB Cn1c(N2CCC[C@@H](NC(=O)C3CC3)C2)cc(=O)n(C)c1=O 1888844612 OIKMYEBFKZURSL-LLVKDONJSA-N 306.366 -0.421 0 40 DBAB NC(=O)c1cc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)ccn1 1888853446 BEDVREAKYNVCMX-CYBMUJFWSA-N 320.349 -0.756 0 40 DBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 38540431 IHNHAHWGVLXCCI-LOWDOPEQSA-N 318.278 -0.299 0 40 DBAB biogenic O=S(=O)(c1ccc2c(c1)OCCCO2)N(CCO)CCO 40764508 JTDSZTGFYWFOFU-UHFFFAOYSA-N 317.363 -0.177 0 40 DBAB CC(C)(C)[C@@H](O)CN1CCN(CC(=O)N2CCNC2=O)CC1 69630521 CEXMOFHNKZSJCM-LBPRGKRZSA-N 312.414 -0.437 0 40 DBAB COc1ncccc1C(=O)N1CCC2(CC1)NC(=O)NC2=O 71796261 NTFOFVZHFLQOBJ-UHFFFAOYSA-N 304.306 -0.096 0 40 DBAB Cn1cc([C@H]2C[C@H]2C(=O)NC2CCN(CC(N)=O)CC2)cn1 71841321 POLIJVCYKNTANK-CHWSQXEVSA-N 305.382 -0.411 0 40 DBAB Cc1nc([C@@H]2CN(CC(N)=O)CCO2)cc(N2CCOCC2)n1 72387687 YEWJTFXCUUILER-ZDUSSCGKSA-N 321.381 -0.520 0 40 DBAB COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)[C@H]1CCC(=O)O1 84456844 GGVHQYIIRIERJU-VHSXEESVSA-N 315.322 -0.061 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@@H](C(=O)N3CCCC3)[C@@H]2C1 96038595 IZCUKGUKLMCTNW-IJLUTSLNSA-N 302.396 -0.237 0 40 DBAB CNC(=O)C[C@]1(OC)COCCN(Cc2cnc(NC)nc2)C1 585279376 LDNXMIQDJNGIML-OAHLLOKOSA-N 323.397 -0.128 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1ccn(C)n1)CCO2 2037984901 QXZNBLKQULSLHB-CQSZACIVSA-N 308.338 -0.880 0 40 DBAB COCCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1 2140437 MLSGFAWCGHAEEJ-UHFFFAOYSA-N 302.352 -0.264 0 40 DBAB CC(=O)O[C@@H]1[C@@H](CO)O[C@H](n2ccc3c(N)ncnc32)[C@@H]1O 4830499 HKUCDCWIFKPUSO-PRFIWBCESA-N 308.294 -0.804 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1 5569557 SILMRXCWZDWYNF-BCFCROPCSA-N 317.297 -0.138 0 40 DBAB COCCn1c(=O)n(CC(=O)N2CCOCC2)c2cccnc21 12222534 ZSOAVTJPDBFAIS-UHFFFAOYSA-N 320.349 -0.297 0 40 DBAB COC(=O)CN1c2ccccc2N(CC(=O)OC)S1(=O)=O 13011569 XVSZWIYCGPBUGF-UHFFFAOYSA-N 314.319 -0.096 0 40 DBAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCN(C)C)c1 40268234 DOPXFNJQKQMHKN-UHFFFAOYSA-N 317.353 -0.413 0 40 DBAB CCS(=O)(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 53646191 IGKDGIHSQMVOKQ-UHFFFAOYSA-N 319.408 -0.262 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 75133767 UDFXXUKAPYVOEY-CYBMUJFWSA-N 309.366 -0.470 0 40 DBAB CN(CC(=O)N1CCC[C@@H](CCC(=O)O)C1)S(C)(=O)=O 262152269 BSIUVZYYRBRWQI-JTQLQIEISA-N 306.384 -0.019 0 40 DBAB CCS(=O)(=O)N1Cc2cncn2[C@H](C(=O)N2CCCO2)C1 585096161 WKLHVBOOHSHPDG-NSHDSACASA-N 314.367 -0.247 0 40 DBAB CCNC(=O)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 3516035 VPXAEZQWXIBZOQ-UHFFFAOYSA-N 320.309 -0.256 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)NC[C@](C)(O)C(=O)O)cc1 90276803 NQFBWKUGMLKEST-LBPRGKRZSA-N 317.319 -0.413 0 40 DBAB NC(=O)CNC(=O)Cn1cc(COc2ccc(F)cc2)nn1 227160175 HJRMPBMHJNRHFE-UHFFFAOYSA-N 307.285 -0.402 0 40 DBAB CN(C)C(=O)[C@@H]1CN(CC2CC2)CCN(S(C)(=O)=O)C1 257295297 QXTGZKTTXWDAGK-GFCCVEGCSA-N 303.428 -0.322 0 40 DBAB Cn1c(=O)c2c(nc(NN)n2CCc2ccccc2)n(C)c1=O 287648 BZFKNKGJFDTYGL-UHFFFAOYSA-N 314.349 -0.038 0 40 DBAB CC(C)[C@@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 1851155 HDOVUKNUBWVHOX-MRVPVSSYSA-N 324.341 -0.798 0 40 DBAB biogenic,in-vitro Cn1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1=O 44597515 WYPLXOKNRFYUDU-UHFFFAOYSA-N 321.358 -0.037 0 40 DBAB CC(=O)N[C@H]1CCCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 69326621 ALPLOVGPXNGVJD-WDEREUQCSA-N 303.384 -0.516 0 40 DBAB COCC(=O)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1 96207103 JJBUIZCLOZOFSM-WCQYABFASA-N 320.411 -0.278 0 40 DBAB C[C@@]1(c2[nH]ncc2S(C)(=O)=O)CCCN(CC(N)=O)C1 257300118 RSYWDSBIHTWASQ-GFCCVEGCSA-N 300.384 -0.348 0 40 DBAB O[C@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1 952844831 MLKVEALCYVMQPE-XGFWRYKXSA-N 303.322 -0.511 0 40 DBAB biogenic,in-vitro O=C(C1CC(O)C1)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 1565541639 JTQKLFKLLVVWED-GNRIBBGQSA-N 318.377 -0.089 0 40 DBAB C[n+]1ccccc1C(=O)NCCNC(=O)c1cccc[n+]1C 1874044 CSVUFVJHQJRYON-UHFFFAOYSA-P 300.362 -0.505 0 40 DBAB CN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1 8299131 RHXJZZMVBUWVFK-BNOWGMLFSA-N 307.398 -0.389 0 40 DBAB biogenic,in-vitro Cc1nn(C)c(C)c1CC(=O)N1CCC2(CC1)NC(=O)NC2=O 22281745 KKDOYLKPXJXNES-UHFFFAOYSA-N 319.365 -0.220 0 40 DBAB COCCNC(=O)Nc1snnc1C(=O)NCCOC 33436160 ZAGQIPICABPFBL-UHFFFAOYSA-N 303.344 -0.318 0 40 DBAB CN1CCN(c2cc(CNC(=O)[C@@H]3CCC(=O)N3)ccn2)CC1 61632770 MGXUGANSRQEGKN-ZDUSSCGKSA-N 317.393 -0.272 0 40 DBAB Cn1cc(N2C(=O)C[C@@H]3[C@H]2CCN3C(=O)CCC(=O)O)cn1 96246052 HCYFFZSNKCZPES-GHMZBOCLSA-N 306.322 -0.009 0 40 DBAB CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O 96296127 JZECTYGCPAFUCJ-UPJWGTAASA-N 315.414 -0.208 0 40 DBAB biogenic,in-vitro CCCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(C)cn2)[C@H]1O 952844685 GFKPJAMFSSGZRV-NJMOYASZSA-N 310.354 -0.074 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N1CCOC[C@@]2(CN(C(=O)C3CC3)CCO2)C1 2055814203 ONZRBLMXPOUALK-CYBMUJFWSA-N 318.395 -0.714 0 40 DBAB Cc1nn(C)cc1S(=O)(=O)NCCNC(=O)c1ccccn1 12239437 HQXVBFBKDINSBZ-UHFFFAOYSA-N 323.378 -0.168 0 40 DBAB CC[C@@H](CO)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1 47601361 QFMBTYMQAJJWIF-NSHDSACASA-N 315.395 -0.053 0 40 DBAB CNC(=O)c1ccc([C@@H]2CN(CC(=O)N(C)C)CCO2)nc1 72387997 BMLRJOXVRQNIIJ-ZDUSSCGKSA-N 306.366 -0.097 0 40 DBAB Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2cccnc2)C1 252497224 QBTNSVQRCPQSDV-UHFFFAOYSA-N 321.362 -0.563 0 40 DBAB NC(=O)COc1cccc(/C=c2\sc3ncnn3c2=O)c1 256027925 JYLJZGWUSYGTFH-YHYXMXQVSA-N 302.315 -0.437 0 40 DBAB Cn1nc2n(c(=O)c1=O)C[C@]1(CCN(Cc3ccco3)C1)OC2 306132282 LDQXCPJMIBJKOD-OAHLLOKOSA-N 318.333 -0.290 0 40 DBAB CCOCC(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CCO2)C1 575403495 FVBZXMFFRFYYNU-LBPRGKRZSA-N 314.382 -0.112 0 40 DBAB COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1 429086 VOUGKYHXXDFZTI-UHFFFAOYSA-N 320.309 -0.385 0 40 DBAB COC(=O)c1cc(C)c(C)cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 1703512 AJUFVHRHPKTUCB-CRWXNKLISA-N 311.334 -0.059 0 40 DBAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2568352 IHNHAHWGVLXCCI-VOAKCMCISA-N 318.278 -0.299 0 40 DBAB COCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 16942665 GJAWTABEVWRHJN-UHFFFAOYSA-N 304.306 -0.698 0 40 DBAB CCOc1ccc(NC(=O)C(=O)Nn2c(N)nnc2N)cc1 16958165 KQCFNGBFGGHCHV-UHFFFAOYSA-N 305.298 -0.450 0 40 DBAB CC[C@@H](C)NC(=O)CN1CCN(c2ccc3nnnn3n2)CC1 29532180 HFNARCPGFLWSOI-LLVKDONJSA-N 318.385 -0.444 0 40 DBAB O=C1CN(c2ccc(Nc3ccc4nnnn4n3)cn2)CCN1 29621643 ULMVATPGGFKAGS-UHFFFAOYSA-N 311.309 -0.406 0 40 DBAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCNS(C)(=O)=O 29684373 FZRKAJCPFDLFRJ-JOYOIKCWSA-N 314.363 -0.120 0 40 DBAB C[C@@H](CN1CCOCC1)NC(=O)[C@H]1CCCN1S(C)(=O)=O 44940456 IWOCZDDKZKFNDE-NWDGAFQWSA-N 319.427 -0.753 0 40 DBAB Cc1cc(CN2CCN(C(=O)C3=NNC(=O)CC3)CC2)on1 89608640 ZNKFDLVOEOVANR-UHFFFAOYSA-N 305.338 -0.107 0 40 DBAB O=S(=O)(C1CC1)N1CCCn2nnc(COCCO)c2C1 96256071 AQKHUDKFUTYIOV-UHFFFAOYSA-N 316.383 -0.515 0 40 DBAB COCCNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44916439 JYVJVFNHRQIODB-UHFFFAOYSA-N 304.310 -0.422 0 40 DBAB CC(=O)NCC1CCN(C(=O)CN(C)S(C)(=O)=O)CC1 48357846 PMCMIKADVNFUEM-UHFFFAOYSA-N 305.400 -0.748 0 40 DBAB CN(C)C(=O)CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12 58267064 CADGGVVMYGFJCD-UHFFFAOYSA-N 324.362 -0.444 0 40 DBAB CCCC[C@@H](NC(N)=O)C(=O)N1CCN(C[C@H](C)O)CC1 71871396 NDCOUTZQNDAKOD-NWDGAFQWSA-N 300.403 -0.262 0 40 DBAB CCCc1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1 76045784 BOHMZUDHSIMWRD-ZJUUUORDSA-N 307.354 -0.064 0 40 DBAB O=C(C1CCCCC1)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O 217344217 LGPYIDXSCRKDCL-VXGBXAGGSA-N 305.396 -0.455 0 40 DBAB Cn1ccc(C(=O)NC[C@]2(O)CCCN(c3cnccn3)C2)n1 257215724 CRIPCCJWBAMCAB-OAHLLOKOSA-N 316.365 -0.029 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)CCn2nccc2C)CCN1C(C)=O 257270028 MSMVGLKOTGVVMR-ZDUSSCGKSA-N 321.381 -0.613 0 40 DBAB O=S(=O)(N1CCOCC1)N1CC[C@H](O)[C@]2(CCCO2)C1 257312732 UPHPQQHWFVRVHO-RYUDHWBXSA-N 306.384 -0.821 0 40 DBAB C[C@@H]1C[C@@H]1C(=O)N1CC(CS(=O)(=O)N2CCOCC2)C1 521398239 DRBQRDRMRYBYJK-PWSUYJOCSA-N 302.396 -0.237 0 40 DBAB Cn1c(=O)n(C)c2c(N3CCN(C(=O)C4CC4)CC3)ncnc21 2086939610 JTRPVJBBMFNRJU-UHFFFAOYSA-N 316.365 -0.274 0 40 DBAB CC(C)n1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 237780 QGMPXNNARFYZGU-UHFFFAOYSA-N 306.370 -0.244 0 40 DBAB Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](C)O)S2)cc1 4535221 GODHYXNVUBFUCZ-PDOXLSOOSA-N 312.391 -0.217 0 40 DBAB Nc1ccc(S(=O)(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)cc1 5616374 XWZFKVJVXMJQDP-UHFFFAOYSA-N 307.291 -0.768 0 40 DBAB CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@H]12)[C@H](C)O 5733625 NMPPLGMVCCNRTJ-AIUMHDJVSA-N 301.383 -0.247 0 40 DBAB CN(C)S(=O)(=O)N1CCN(Cn2ncn(C)c2=S)CC1 40501204 WLERUUYNZOZUCR-UHFFFAOYSA-N 320.444 -0.667 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(=O)[nH]cnc2c1 71283134 NTJOHOQLHODLQS-SECBINFHSA-N 307.331 -0.160 0 40 DBAB O=C1CCCN1c1ccc(S(=O)(=O)NC(CO)CO)cc1 95433242 VYVWFMBSZWNEMC-UHFFFAOYSA-N 314.363 -0.555 0 40 DBAB Cc1n[nH]c([C@@H]2CN(C[C@@H](O)CN3CCCC3=O)CCO2)n1 107057348 MRTNOUXUNUFAIX-NEPJUHHUSA-N 309.370 -0.530 0 40 DBAB Cn1ccc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)n1 108529987 RGDWIJUEGHPWLM-UHFFFAOYSA-N 312.395 -0.036 0 40 DBAB Cc1cn(C)c([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1 257237494 HGSRTPJFKQVXRU-NSHDSACASA-N 319.365 -0.014 0 40 DBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCOCC2)nn1 1549159243 REPFUCNMRAABTF-BFHYXJOUSA-N 312.370 -0.679 0 40 DBAB COc1ccc(S(=O)(=O)NCC(=O)NCCCO)cc1 8158178 QAFRMCLSTMFIHV-UHFFFAOYSA-N 302.352 -0.528 0 40 DBAB NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21 9001298 QNYKXUMBGYUXBH-UHFFFAOYSA-N 311.301 -0.513 0 40 DBAB COC[C@H](C)NC(=O)CN1CCC(NS(C)(=O)=O)CC1 13006065 MATUUYFDICDYOZ-JTQLQIEISA-N 307.416 -0.849 0 40 DBAB CN(C)C[C@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1 69844745 QSGATXTYBOAFLV-QWHCGFSZSA-N 312.414 -0.966 0 40 DBAB COC(=O)C1(O)[C@H]2C=C[C@@H]3C2C2[C@H](C=C[C@H]21)[C@]3(O)C(=O)OC 104290783 MREKMNNFCOLKQB-LUVFZWHQSA-N 306.314 -0.341 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)C1(F)CC1)C[C@H]2N(C)C 1565552036 WAEMCZCDFJYPNJ-BXUZGUMPSA-N 313.373 -0.264 0 40 DBAB COC[C@@H](O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 12187910 HLWOMSOPXYCOHT-QMMMGPOBSA-N 316.335 -0.697 0 40 DBAB Cc1c(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)nnn1-c1ccn(C)n1 565785351 POUKIZJVGCHHHP-QWRGUYRKSA-N 319.369 -0.944 0 40 DBAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ncnc2[nH]cnc12 575424251 UJXFPIAJIBHTAT-NTSWFWBYSA-N 310.364 -0.787 0 40 DBAB CNC(=O)[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 40555180 JDAOOSIGAAPPAK-CYBMUJFWSA-N 316.317 -0.860 0 40 DBAB O=C(Cn1cccn1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1 48276416 HWWIHBBGGHYQSM-KBPBESRZSA-N 308.382 -0.263 0 40 DBAB CN(C)CC(=O)N1CCN(C(=O)c2cccnc2N(C)C)CC1 69563173 HIEOTAFAFSCBAR-UHFFFAOYSA-N 319.409 -0.006 0 40 DBAB C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCC=C(F)C1 271566730 AXOKWDAYEOURQY-QMMMGPOBSA-N 310.329 -0.204 0 40 DBAB O=C(N[C@H]1CCNC12CCC2)N1CC[C@@](O)(c2cnn[nH]2)C1 529356018 YKVGNZFSFAHGMY-HZMBPMFUSA-N 306.370 -0.308 0 40 DBAB NC(=O)NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 3319530 KVIHCSKMDVZFHT-AWEZNQCLSA-N 318.289 -0.589 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)CN2CCOCC2)c2ccccc2O1 22382818 VIEKJJSXNGUWBF-AWEZNQCLSA-N 319.361 -0.141 0 40 DBAB COCCNC(=O)c1nc(CC(=O)Nc2cc(C)on2)no1 40267664 XMENCMOXCSIOKP-UHFFFAOYSA-N 309.282 -0.077 0 40 DBAB NC(=O)C1(CNC(=O)NCCCn2ccnc2)CCOCC1 42898999 DTNMCZCORZXJTD-UHFFFAOYSA-N 309.370 -0.146 0 40 DBAB CCCn1nnnc1CN1CCC(C(=O)NC[C@@H](C)O)CC1 44951029 ZZWUWFHNQWSHMC-LLVKDONJSA-N 310.402 -0.208 0 40 DBAB CN1CC[C@H](C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1=O 45335974 AKCUCTHIBCXVNF-NSHDSACASA-N 317.411 -0.651 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)c1 257200426 ADGRUSXEXNZNRF-SECBINFHSA-N 324.366 -0.232 0 40 DBAB CN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)CC1 257320648 VXSVDUOHZSGQPI-HUUCEWRRSA-N 304.394 -0.049 0 40 DBAB Cn1cc(C(=O)N2CCC23CN(C(=O)[C@@H]2[C@H]4COC[C@H]42)C3)cn1 1565550313 YKRFKZGYKMHCFL-ITGUQSILSA-N 316.361 -0.261 0 40 DBAB CC(=O)CN1C(Br)=N[C@H]2[C@H]1C(=O)N(C)C(=O)N2C 32069 KKOITUWXCQEYGT-NKWVEPMBSA-N 317.143 -0.140 0 40 DBAB CC(=O)Cn1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O 4314497 RSXXSSCPNHYFJX-UHFFFAOYSA-N 303.322 -0.108 0 40 DBAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)C1CC1 8643380 JSYOEOWZWZUSBV-UZGDPCLZSA-N 312.366 -0.986 0 40 DBAB biogenic,in-vitro Cc1nn(C)c2c(=O)n(CC(=O)NCc3ccco3)nnc12 28559826 LRWQMURXKDPJQD-UHFFFAOYSA-N 302.294 -0.257 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2C(N)=O)CC1 44647290 RWECSOASYSBRSV-SNVBAGLBSA-N 303.384 -0.866 0 40 DBAB O=C(NCc1cccnc1-n1cncn1)[C@@H]1CCS(=O)(=O)C1 44943229 UDBMOKFOXFGZDN-LLVKDONJSA-N 321.362 -0.287 0 40 DBAB C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1cc(F)ccc1F 48447477 UFANSALGTHRESW-RXMQYKEDSA-N 300.265 -0.336 0 40 DBAB C[C@H]1CCCN(S(=O)(=O)NCC2(C(N)=O)CCOCC2)C1 55246022 POBQEIXWCXTGNW-NSHDSACASA-N 319.427 -0.165 0 40 DBAB COc1ccccc1C[C@H](C)NC(=O)NC(C(N)=O)C(N)=O 65462709 ZJIATYYEDWHTJS-QMMMGPOBSA-N 308.338 -0.735 0 40 DBAB COCc1nc(C(=O)N2CCCN(CC(N)=O)CC2)cs1 65465132 SRBFWFNMTCRGFQ-UHFFFAOYSA-N 312.395 -0.077 0 40 DBAB Cn1ccnc1CN(C(=O)CC[C@@H]1NC(=O)NC1=O)C1CC1 97915055 BUUUCFQNQAVMAW-JTQLQIEISA-N 305.338 -0.101 0 40 DBAB CC(C)CNc1nc(=O)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 226892940 JPFWZGMCLBMEAU-AEJSXWLSSA-N 323.353 -0.172 0 40 DBAB C[C@H]1CN(S(=O)(=O)N[C@@H]2CCCCNC2=O)C[C@@H](C)O1 40527140 JHXIUDXYNSHJMY-OUAUKWLOSA-N 305.400 -0.401 0 40 DBAB Cn1c(CN2CCN(c3cnccn3)CC2)cc(=O)n(C)c1=O 44895665 JTFWMRLLDQIWFZ-UHFFFAOYSA-N 316.365 -0.804 0 40 DBAB O=C(CCn1cc[nH]c(=O)c1=O)N1CCC[C@H]1Cn1cccn1 71872027 PGWGHMIGFRHUHW-LBPRGKRZSA-N 317.349 -0.186 0 40 DBAB COC(=O)[C@]12[C@H]3C(=O)C[C@H]4[C@@H]3[C@@H]3[C@@H]1CC(=O)[C@H]3[C@@]42C(=O)OC 104283152 GNARKDOQZRLEEJ-UFWDQOKQSA-N 304.298 -0.011 0 40 DBAB O=C(NCCn1c(=O)[nH]c2ncccc2c1=O)c1ccn[nH]1 225796144 QVBIGNBTTCVGDY-UHFFFAOYSA-N 300.278 -0.762 0 40 DBAB CCS(=O)(=O)N(C)CC(=O)NCCSc1ncn[nH]1 225957930 VKZRXMICOCQLEC-UHFFFAOYSA-N 307.401 -0.706 0 40 DBAB CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(C(=O)C3CC=CC3)C[C@@H]21 247531790 PAAHVAQOJSOVJO-JHJVBQTASA-N 314.407 -0.025 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3occc3C)C2)CN1C 253612954 CHBFACYTGZIFIK-NSHDSACASA-N 307.350 -0.141 0 40 DBAB O=C(O)CCC(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257324058 WMYLAXUMEDWSRU-JTNHKYCSSA-N 300.355 -0.418 0 40 DBAB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@@H]1C=CS(=O)(=O)C1 575425521 ZMPXGVDZDCWSDV-RXMQYKEDSA-N 310.295 -0.509 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C[C@H]3[C@H](O)[C@H]2O)cc1 1547139910 SILMRXCWZDWYNF-NLMKBYRWSA-N 317.297 -0.138 0 40 DBAB CC(=O)N(C)Cc1nnc2n1CCN(C(=O)C1CC(O)C1)C2 1565553318 UEDDVFYNLRCVEM-UHFFFAOYSA-N 307.354 -0.631 0 40 DBAB C[C@@H](C(=O)N1CCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C 5263228 DNWUUIFYIBNWOM-VIFPVBQESA-N 305.338 -0.383 0 40 DBAB O=C(O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 22052067 CCNCEKNYUXATHY-LAEOZQHASA-N 301.368 -0.087 0 40 DBAB in-vitro CNC(=O)[C@H]1CN(C(=O)CN2CCOCC2)c2ccccc2O1 22382822 VIEKJJSXNGUWBF-CQSZACIVSA-N 319.361 -0.141 0 40 DBAB CSCC[C@H]1NC(=O)N(CC(=O)N2CCO[C@H](C)C2)C1=O 25808856 HPJYCGBSEJOSCH-NXEZZACHSA-N 315.395 -0.093 0 40 DBAB CCCn1nc(C(=O)N2CCN(C(=O)COC)CC2)ccc1=O 40542300 YZBJDUFQYQRTGG-UHFFFAOYSA-N 322.365 -0.416 0 40 DBAB CCCCn1c(N)c(N(CC)CC(=O)NCC)c(=O)[nH]c1=O 57797476 QDDZUBOAXYTDNC-UHFFFAOYSA-N 311.386 -0.119 0 40 DBAB C[C@H]1CN(CCS(C)(=O)=O)CCN1Cc1nccn1C 69696566 DXKACHNKNQBQJZ-LBPRGKRZSA-N 300.428 -0.029 0 40 DBAB CCCN([C@@H]1CCNC1)S(=O)(=O)c1cc(C(N)=O)n(C)c1 71330420 IUDLJDRNDKDEHA-SNVBAGLBSA-N 314.411 -0.113 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2Cn2cccn2)c1=O 71866497 NUIBTYHZNRFBAQ-GFCCVEGCSA-N 317.349 -0.565 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CC(=O)NCC3CC3)C[C@@H]2C)CC1 76055381 ISZASZLRQNJZPR-BBRMVZONSA-N 322.453 -0.003 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)NCc2cc[nH]n2)C1 89486610 OGHJXTIBFLWFIJ-JTQLQIEISA-N 301.372 -0.367 0 40 DBAB Cc1nn(C)c(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1 42000556 GJVDMUXCFQGRHX-UHFFFAOYSA-N 314.411 -0.317 0 40 DBAB CN(CC(=O)N1CCCC1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C 53553990 SCKQQESVVZMFEH-UHFFFAOYSA-N 320.353 -0.981 0 40 DBAB COc1ccc(CNC(=O)CN2C[C@@H](O)C[C@@H]2C(N)=O)cc1 65606241 QDURYSHITFXORN-WCQYABFASA-N 307.350 -0.768 0 40 DBAB CNC(=O)[C@]1(C)CCCN(S(=O)(=O)c2cn(C)cn2)C1 72364502 MOAJNQNVBCTOEL-GFCCVEGCSA-N 300.384 -0.043 0 40 DBAB CN(Cc1ccccc1)S(=O)(=O)N[C@@H]1CCC(=O)NC1=O 89756261 PXQZSVCMAXWMLN-LLVKDONJSA-N 311.363 -0.242 0 40 DBAB CCOC(=O)C1=NN[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H]12 100126752 KDPMFTILWZCHHL-BQBZGAKWSA-N 311.294 -0.203 0 40 DBAB CN(C)c1ncc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cn1 257261423 LHFVWLNAWWANNF-WDEREUQCSA-N 305.338 -0.728 0 40 DBAB Cc1ccc(C)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575422167 MZNPCASGBCMVSZ-GHMZBOCLSA-N 319.404 -0.260 0 40 DBAB COCCNC(=O)[C@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)[C@@H]2CCO[C@H]12 1565547899 YDPYZFZHQMWAHQ-PRSXHHODSA-N 324.377 -0.743 0 40 DBAB Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O 12169696 PLGNGKJSMAJHIT-UHFFFAOYSA-N 316.317 -0.029 0 40 DBAB CNS(=O)(=O)c1c[nH]c(C(=O)N2CCC(C(N)=O)CC2)c1 71841992 IBTYJQKYAULHCE-UHFFFAOYSA-N 314.367 -0.740 0 40 DBAB CN[C@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)OC[C@]1(C)O 257209807 BRYKJNQITYDXIV-RYUDHWBXSA-N 321.443 -0.613 0 40 DBAB COCCN1C[C@@]2(F)CN(C(=O)[C@H]3CCOC3)C[C@@]2(F)C1=O 306134643 NUDXTRHTLKOABJ-ZLKJLUDKSA-N 318.320 -0.230 0 40 DBAB COc1cc(N2CCO[C@H](C(=O)N3CCOCC3)C2)ncn1 1889111428 CDQRKTJKCNWPRS-NSHDSACASA-N 308.338 -0.451 0 40 DBAB COCCCN1CCO[C@H]2CN(C(=O)C3=CC=NC(=O)C3)C[C@@H]21 2056224098 RHDFETKPLLITJS-KBPBESRZSA-N 321.377 -0.138 0 40 DBAB O=C(N[C@@H]1CCCN(c2ncccn2)C1)[C@@H]1CCS(=O)(=O)C1 40553748 OPRSHNUQEXSKFA-VXGBXAGGSA-N 324.406 -0.004 0 40 DBAB CCn1cnnc1CNC(=O)N(C)[C@H]1CCS(=O)(=O)C1 46964765 YNTOZKUYWCZUHD-VIFPVBQESA-N 301.372 -0.374 0 40 DBAB CS(=O)(=O)N1C[C@H]2CCCN(C(=O)c3ccnnc3)[C@H]2C1 96246248 ZJZMEPVANLBTDR-NEPJUHHUSA-N 310.379 -0.027 0 40 DBAB Cn1nccc1CN1C[C@H](C(=O)N2CCOCC2)[C@H]2OCC[C@H]21 108530466 SHWMKHINDMZDSV-RRFJBIMHSA-N 320.393 -0.132 0 40 DBAB CCS(=O)(=O)N(C)CC(=O)NCCSc1nc(C)n[nH]1 225957957 RPPAGIOTBOLJAG-UHFFFAOYSA-N 321.428 -0.397 0 40 DBAB CS(=O)(=O)N1CCN(Cc2ccccn2)C[C@H](C(N)=O)C1 257238215 HJZZQDKXGPZNIO-NSHDSACASA-N 312.395 -0.740 0 40 DBAB COc1ncccc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1 257268685 MMSUJUKNTSQLTQ-INIZCTEOSA-N 321.377 -0.001 0 40 DBAB O=C(Nc1nc[nH]n1)C1CN(c2cc(-n3ccnc3)ncn2)C1 575609183 KJSMITCSWMPLMD-UHFFFAOYSA-N 311.309 -0.145 0 40 DBAB O=C(Cn1ncccc1=O)N1CCN(c2ccccn2)C(=O)C1 1565522391 ORFSHDRJRUWCPF-UHFFFAOYSA-N 313.317 -0.486 0 40 DBAB CN(C)CC(=O)N1CCC[C@](C(=O)N(C)C)(n2cccn2)C1 2055772486 NALKEKNCDBQZNF-HNNXBMFYSA-N 307.398 -0.149 0 40 DBAB Cc1nnc2n(N)c(=O)c(CC(=O)c3ccc(F)cc3)nn12 408326 YRQXGNJWRGFABL-UHFFFAOYSA-N 302.269 -0.127 0 40 DBAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12 8765236 GNIQROQYKATZJE-UFBFGSQYSA-N 317.301 -0.488 0 40 DBAB biogenic O=C(NCCN1CCNCC1)C(=O)NCc1ccc(Cl)cc1 19913936 KYCFSHXXXAPTAX-UHFFFAOYSA-N 324.812 -0.022 0 40 DBAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12 25107320 GNIQROQYKATZJE-QPUJVOFHSA-N 317.301 -0.488 0 40 DBAB NC(=O)C(NC(=O)NC[C@@H]1CCCc2ccccc21)C(N)=O 29729672 JDMLLFIDDMYJAV-JTQLQIEISA-N 304.350 -0.255 0 40 DBAB O=S1(=O)CC[C@H](OCCCN[C@@H]2CCS(=O)(=O)C2)C1 40177499 SFWBCUGKEQJEPS-MNOVXSKESA-N 311.425 -0.643 0 40 DBAB Cn1c(CN2CCO[C@H](Cn3cccn3)C2)cc(=O)n(C)c1=O 69391975 JISTWLTXIJILCI-ZDUSSCGKSA-N 319.365 -0.819 0 40 DBAB COCCNC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1 95477343 RPRURITUAVEOIB-JTQLQIEISA-N 305.342 -0.502 0 40 DBAB COCC(=O)NC[C@@H]1CCC[C@]2(CCN(S(C)(=O)=O)C2)O1 96208146 KYTCYTVAAABZJF-WCQYABFASA-N 320.411 -0.278 0 40 DBAB Cn1cnc2cc(C(=O)N3CCN4C(=O)NC(=O)[C@@H]4C3)ccc21 536543245 WKRWBNCLCSZWAL-LBPRGKRZSA-N 313.317 -0.051 0 40 DBAB N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 1583500 VFPZSTOWKCRDSF-NEPJUHHUSA-N 319.365 -0.819 0 40 DBAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12 5183435 IRMAJLOQSUEFAN-ZETCQYMHSA-N 318.289 -0.076 0 40 DBAB O=C(O)CCC(=O)OCCNCCOC(=O)CCC(=O)O 5500911 UCNZMCMBMDHAIC-UHFFFAOYSA-N 305.283 -0.608 0 40 DBAB Cn1c(=O)c2cc(C(=O)NC[C@@H]3CCCO3)cnc2n(C)c1=O 48304350 BEFWHIXFEHYJMK-JTQLQIEISA-N 318.333 -0.459 0 40 DBAB O=C(C[C@@H]1NC(=O)NC1=O)NCCOc1ccc2c(c1)OCO2 58413723 DUMRJGYLNQSFBB-VIFPVBQESA-N 321.289 -0.492 0 40 DBAB Cc1cc(NC(=O)CN2CCO[C@H](Cn3cncn3)C2)no1 69808137 JAAFPUDRJNHQLH-NSHDSACASA-N 306.326 -0.086 0 40 DBAB CN(C)C[C@]12COC[C@H]1CN(S(=O)(=O)c1cn(C)cn1)C2 96108249 VMCRIIZTNABRDQ-YPMHNXCESA-N 314.411 -0.381 0 40 DBAB CCN1N=C(C(=O)N2CCN(C[C@H](C)O)[C@@H](C)C2)CCC1=O 108086617 YLTZGGLDSORVCL-RYUDHWBXSA-N 310.398 -0.102 0 40 DBAB CC(=O)N1CC[C@@]1(CCCc1cnccn1)C(=O)NCCO 257214449 CMBAYFFWZSRWDJ-HNNXBMFYSA-N 306.366 -0.101 0 40 DBAB CC(C)CN1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 257254755 KENJDXKJUCTOII-UKRRQHHQSA-N 308.382 -0.340 0 40 DBAB CNC(=O)Cc1csc(NC(=O)CCCn2cnnn2)n1 524734808 PVJVBSPJTZVWLL-UHFFFAOYSA-N 309.355 -0.163 0 40 DBAB CCN1C(=O)CO[C@@H]2CN(C(=O)CCc3cncnc3)C[C@H]21 1565548212 ZUQWDXUWUXLSRS-CHWSQXEVSA-N 304.350 -0.133 0 40 DBAB CN(C)C(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1 1848356116 LUSBCPLWQICGBC-UHFFFAOYSA-N 300.384 -0.091 0 40 DBAB CN1CCN(NC(=O)Cn2nnc3ccccc3c2=O)CC1 9340582 LQJNWTPFCJJCFH-UHFFFAOYSA-N 302.338 -0.930 0 40 DBAB CC(C)(CNC(=O)CN1CSCC1=O)N1CCOCC1 47837180 JYPHTLCRWPREGQ-UHFFFAOYSA-N 301.412 -0.254 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12 64219377 JWIYLOHVJDJZOQ-BSLXNSKLSA-N 308.286 -0.081 0 40 DBAB in-vitro COCC(=O)N1CCNC[C@H](Cc2cc(N(C)C)ncn2)C1 72355055 WCEJYYHJEOILFP-LBPRGKRZSA-N 307.398 -0.221 0 40 DBAB CNC(=O)c1cccc([C@@H]2CN(CC(N)=O)CCN2C(C)=O)c1 72367601 NLZSCLYVALUHSI-AWEZNQCLSA-N 318.377 -0.263 0 40 DBAB C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NC1CC1 72402404 PQRBTLBUESMUTI-NSHDSACASA-N 318.381 -0.025 0 40 DBAB Cc1nnnn1-c1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 79491620 OIKYWNZXAGAPNY-LLVKDONJSA-N 321.362 -0.112 0 40 DBAB Cc1nnc(CN(C)[C@@H]2CCN(CCS(C)(=O)=O)C2)n1C 84291204 SOXAWULDEUDLAB-GFCCVEGCSA-N 315.443 -0.326 0 40 DBAB Cn1ncc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C(N)=O 248086924 WTDDCBZDVCZMNA-ZRUAGYDASA-N 304.306 -0.020 0 40 DBAB O=C(Nc1cccnc1)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O 514289095 OBGYIWPKLPKPDP-MELADBBJSA-N 322.365 -0.336 0 40 DBAB biogenic,in-vitro CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@@H](NC(N)=O)[C@H]1O 5181660 TVTOUVGXYCNZGO-WJTVCTBASA-N 310.306 -0.405 0 40 DBAB NC(=O)C(NC(=O)c1csc(Br)c1)C(N)=O 29824041 KIJLZABUGPUSFC-UHFFFAOYSA-N 306.141 -0.420 0 40 DBAB CC[C@H](C)[C@@H](C[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 31167794 ZTBNLEYFQBESKP-CQXLFCRXSA-N 322.354 -0.918 0 40 DBAB biogenic,in-vitro O=S1(=O)C[C@@H](NCCc2ccc3c(c2)OCCO3)[C@@H](O)C1 37487530 OUOKRIHSZSEEPG-NEPJUHHUSA-N 313.375 -0.252 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)N1 44011799 AJKWEFROEGYEOP-SECBINFHSA-N 320.349 -0.802 0 40 DBAB O=C(NCCn1nnc2ccc(F)cc2c1=O)N1CCOCC1 238832116 GDTOQMWTASXPPG-UHFFFAOYSA-N 321.312 -0.028 0 40 DBAB Cc1cnn(C)c1S(=O)(=O)N[C@H](C(=O)O)[C@H]1CCOC1 517906799 IGLPWKWHJOMWCV-IUCAKERBSA-N 303.340 -0.503 0 40 DBAB NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)o1 32628995 BGTLKTZGFIVWFF-UHFFFAOYSA-N 302.308 -0.136 0 40 DBAB O=C(c1cnsn1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 49428066 FUEPJLLAHHIIBL-VIFPVBQESA-N 316.408 -0.517 0 40 DBAB Cc1nn(C)c(N2CCOCC2)c1CNCCn1cncn1 65491683 YUHAOJOROQWMLC-UHFFFAOYSA-N 305.386 -0.054 0 40 DBAB CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1CCc2nc(C)cn2C1 72277460 GOTLKSPHVZCSSB-VXGBXAGGSA-N 321.381 -0.607 0 40 DBAB CS(=O)(=O)N[C@H]1CCCCN(C(=O)N2CCOCC2)C1 82167097 SZZWGGROLQMGKK-NSHDSACASA-N 305.400 -0.158 0 40 DBAB CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCN(C)CC2)C1 96253278 LVDWAIZLYOFHPT-MGPQQGTHSA-N 324.425 -0.032 0 40 DBAB CC(=O)NCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1 257226039 FIWQSFUHKDRPQM-AWEZNQCLSA-N 307.354 -0.940 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)c2cn(C)nc2C)CCN1C(C)=O 257340510 ZGLZTSILRWZDQT-GFCCVEGCSA-N 307.354 -0.853 0 40 DBAB CCN(CC)CCn1c(CO)nc2c1c(=O)n(C)c(=O)n2C 1668903 BHAZGBKRDPBLOD-UHFFFAOYSA-N 309.370 -0.732 0 40 DBAB Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O 2020030 CDHVRXOLGDSJGX-UHFFFAOYSA-N 314.349 -0.382 0 40 DBAB biogenic,in-man C[C@@H](O)CNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CCC2 6755728 IWWJXRIPAZFGJQ-ZCFIWIBFSA-N 311.363 -0.229 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1C(N)=O 37418494 MWJWOLPBRZIXKG-MRVPVSSYSA-N 315.351 -0.391 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C1 37435330 ZNJFAFGTTQGGOQ-VHSXEESVSA-N 304.368 -0.266 0 40 DBAB CNC(=O)NC(=O)CN1CCN(CC(F)(F)C(F)F)CC1 79311824 NIMMUQNJNZVGRB-UHFFFAOYSA-N 314.283 -0.040 0 40 DBAB CCc1n[nH]c([C@H]2CN(C(=O)CCn3ccnn3)CCO2)n1 89289751 DTOOLSLAFQUFJG-SNVBAGLBSA-N 305.342 -0.051 0 40 DBAB Cn1cc(C[C@H]2[C@H](NS(C)(=O)=O)CCN2C(N)=O)cn1 96200975 YPWDVKZNUWMPQP-ZJUUUORDSA-N 301.372 -0.967 0 40 DBAB O=C(c1cc(O)ncn1)N1CCN(S(=O)(=O)C2CC2)CC1 252533122 FWYDDXKEUSVECT-UHFFFAOYSA-N 312.351 -0.568 0 40 DBAB COCC(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1 575404761 OFFIXXQDMALTND-GFCCVEGCSA-N 308.338 -0.728 0 40 DBAB Cn1c(=O)oc2cc(S(=O)(=O)NN3CCOCC3)ccc21 2347031 CXBQHIPMUNRZCA-UHFFFAOYSA-N 313.335 -0.343 0 40 DBAB Cn1c(=O)c2ccc(C(=O)Nc3nncs3)nc2n(C)c1=O 24760678 NHHBXBAXYQPYRN-UHFFFAOYSA-N 318.318 -0.264 0 40 DBAB O=S(=O)(NCc1cccnc1-n1cccn1)N1CCOCC1 40527694 KMQYLGDJJIIZEM-UHFFFAOYSA-N 323.378 -0.066 0 40 DBAB O=C1CN(C(=O)COc2ccc3c(c2)CCC(=O)N3)CCN1 42863444 PHUOHEQYPCCFTP-UHFFFAOYSA-N 303.318 -0.092 0 40 DBAB CS(=O)(=O)N1CCN(c2ncc(C(N)=O)cc2Cl)CC1 48607982 RHABTLDUMSGPLN-UHFFFAOYSA-N 318.786 -0.085 0 40 DBAB CNC(=O)NC(=O)CN1CCN(c2nccc(OC)n2)CC1 58180538 ZRZZNBAUXRLGRX-UHFFFAOYSA-N 308.342 -0.937 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CCn2cncn2)C1 65452773 DHUNYTMCPSQIGV-NSHDSACASA-N 315.399 -0.544 0 40 DBAB C[C@H]1Oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc2NC1=O 71538934 ZWEQKMFXXGVOJP-RXMQYKEDSA-N 310.295 -0.280 0 40 DBAB CS(=O)(=O)CCN1CCO[C@@H](CNc2cccnn2)C1 78893494 WPRPEXMJRKKLLZ-NSHDSACASA-N 300.384 -0.366 0 40 DBAB CCOC(=O)[C@](C)(O)CNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 95941942 NYRNOXRTNRCZDY-JFGNBEQYSA-N 324.399 -0.756 0 40 DBAB CCNC(=O)CC(=O)N1CCN(Cc2noc(CC)n2)CC1 96003833 WRENYGKXZOTFQY-UHFFFAOYSA-N 309.370 -0.198 0 40 DBAB CN(C(=O)Cn1c(=O)oc2ccccc21)[C@@H]1CC[C@@H](O)[C@@H]1O 257320891 VZBLDDGZPQIMMR-JTNHKYCSSA-N 306.318 -0.063 0 40 DBAB Cc1c(S(=O)(=O)N[C@@]2(CC(=O)O)CCOC2)cnn1C 567691533 ZBMSWEMEGNBSPB-LLVKDONJSA-N 303.340 -0.359 0 40 DBAB O[C@H]1COC[C@H]1N1CCN(c2ccc(-n3cccn3)nn2)CC1 2087122918 AHYIRQBYCGBFBB-OLZOCXBDSA-N 316.365 -0.456 0 40 DBAB O=c1[nH]c(O)ncc1S(=O)(=O)N1CCC2(CC1)OCCO2 4495766 LJNYLCBJEGECSW-UHFFFAOYSA-N 317.323 -0.997 0 40 DBAB Cc1cn(CCCn2cnc3c(=O)[nH]cnc32)c(=O)[nH]c1=O 8655256 AKUXYWQAVMRRNV-UHFFFAOYSA-N 302.294 -0.632 0 40 DBAB O=C1CN(c2ccc(NC(=O)CCn3cncn3)cn2)CCN1 31718335 TWJXHVVVDYCAEO-UHFFFAOYSA-N 315.337 -0.362 0 40 DBAB Cn1cc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cn1 40512495 BBSZVLDASYWONF-UHFFFAOYSA-N 307.335 -0.144 0 40 DBAB C[C@@H](C(=O)NCc1ccc(-n2cncn2)nc1)S(C)(=O)=O 48233870 FTPVQDOEEMWCNO-VIFPVBQESA-N 309.351 -0.288 0 40 DBAB CCc1cc(N2CCN(C(=O)COC)CC2)n2ncnc2n1 52361433 JSAGNQMFTSYTEE-UHFFFAOYSA-N 304.354 -0.018 0 40 DBAB COCCN(CC(N)=O)S(=O)(=O)c1ccccc1OC 58194548 VYIDUUMUXJSSPT-UHFFFAOYSA-N 302.352 -0.182 0 40 DBAB CN(C)C(=O)CO[C@H]1COC2(CCN(S(C)(=O)=O)CC2)C1 96106606 IAEWYXZGNOZMMP-LLVKDONJSA-N 320.411 -0.326 0 40 DBAB N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12 98044926 MLOZJRLUNNFSGD-IMTBSYHQSA-N 313.364 -0.522 0 40 DBAB O=C(Cn1nnc2ccccc21)N1CC(N2C(=O)CNC2=O)C1 253473660 WYQRBWRIEJMBRX-UHFFFAOYSA-N 314.305 -0.806 0 40 DBAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1 257325707 WUCFUHWAOZHLPK-QWHCGFSZSA-N 306.366 -0.305 0 40 DBAB CN(C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)O1 1614933629 PXQZIMMAEZGWGT-SWLSCSKDSA-N 323.397 -0.233 0 40 DBAB C[C@@H](Cc1ccccc1Cl)NC(=O)NC(C(N)=O)C(N)=O 48449442 QDCWTHZXNOXWBX-ZETCQYMHSA-N 312.757 -0.091 0 40 DBAB CCN1CCN(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 65452524 IRESMYKDEDDCAO-GFCCVEGCSA-N 318.443 -0.890 0 40 DBAB CN(C)c1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1 226080213 ZJWZZUNDVUBMJQ-LBPRGKRZSA-N 305.338 -0.106 0 40 DBAB Cc1csc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)c1 257202721 ANBBXHKMXAAHNV-RKDXNWHRSA-N 304.393 -0.209 0 40 DBAB CCc1noc(CCC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)n1 257232012 GIZJGKSUKPNPAJ-SNVBAGLBSA-N 309.370 -0.560 0 40 DBAB COCCN(C)S(=O)(=O)N1CCN(C(C)(C)C(=O)O)CC1 530140373 BNQVSWRHEUDDJL-UHFFFAOYSA-N 323.415 -0.710 0 40 DBAB CC(C)N(C)CC(=O)N1C[C@@H]2CN(CCN(C)C)C(=O)[C@@H]2C1 1565546183 WMODMEVEPXBURW-UONOGXRCSA-N 310.442 -0.195 0 40 DBAB O=C1[C@@H]2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1 19370743 OYQZZXAGZPQPQW-AWEZNQCLSA-N 324.425 -0.197 0 40 DBAB CN1CC(=O)N(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)C1=O 24925252 JNPQSKPIZGZAOS-SECBINFHSA-N 317.301 -0.463 0 40 DBAB CCCN(CCO)CC(=O)c1c(N)n(CCC)c(=O)[nH]c1=O 40468793 FUPCKFZGIZNNFR-UHFFFAOYSA-N 312.370 -0.584 0 40 DBAB COc1ncccc1CNC(=O)NCCNS(C)(=O)=O 45651780 BRSGGAVCKGODFD-UHFFFAOYSA-N 302.356 -0.561 0 40 DBAB C[C@@H](C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)n1cccn1 49035562 DQFYLEXVZGENOM-QWRGUYRKSA-N 300.384 -0.016 0 40 DBAB CC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 67364785 CXCWLOFOZASSJJ-NWDGAFQWSA-N 302.396 -0.204 0 40 DBAB Cc1ncn(CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1C 92857022 LDXLUEQGIJTTBQ-UHFFFAOYSA-N 302.338 -0.053 0 40 DBAB Cn1nnnc1SCC(=O)Nc1cc(-n2ccnc2)ncn1 96097999 VLTZOOKVKZFJAI-UHFFFAOYSA-N 317.338 -0.083 0 40 DBAB NC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1cccc2ncccc12 108164342 YJHLIKYTDAAZAT-CABZTGNLSA-N 321.358 -0.156 0 40 DBAB O=CNCCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 217402214 XDBIMFKLTPQEDW-MNOVXSKESA-N 319.452 -0.352 0 40 DBAB O=C(COC[C@@H]1CCS(=O)(=O)C12CNC2)N1CCCC1 247747085 SCVNBGUZMNAOAU-NSHDSACASA-N 302.396 -0.598 0 40 DBAB Nc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br 17001963 KISUPFXQEHWGAR-XVMARJQXSA-N 306.116 -0.771 0 40 DBAB CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 239274885 AVNJCDRLZOVEDM-RTOGKPCTSA-N 323.353 -0.716 0 40 DBAB biogenic C[C@@]1(O)CN(C(=O)c2ccon2)CC[C@H]1n1ccc(O)nc1=O 257249500 JIRGLPKBYIRVKZ-QMTHXVAHSA-N 320.305 -0.225 0 40 DBAB NCCc1ccc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)cc1 257322198 WEZUXGISSJHJCE-KBPBESRZSA-N 303.362 -0.083 0 40 DBAB Cn1c(=O)nc(O)c2cc(C(=O)N3C[C@@H](O)C4(CC4)C3)cnc21 547655733 DOQPWRCKZUPRPX-SNVBAGLBSA-N 316.317 -0.369 0 40 DBAB CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(N)=O 3152614 FKAIUWYFGOBTMY-UWVGGRQHSA-N 317.386 -0.112 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(N)=O 8390517 AFNMBSQNYNJQHT-UHFFFAOYSA-N 315.351 -0.391 0 40 DBAB CN(C)CCCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 10434120 YANGHVHVCFDHJF-UHFFFAOYSA-N 320.459 -0.427 0 40 DBAB CN(CC(=O)N1CCC[C@H](n2cccn2)C1)S(C)(=O)=O 69431816 WXZZJCVGYHLBPC-NSHDSACASA-N 300.384 -0.062 0 40 DBAB CC[C@]1(C)NC(=O)N(NC(=O)CN[C@H](C)Cn2cccn2)C1=O 69594941 JDQMIQDEIYOIRO-YGRLFVJLSA-N 322.369 -0.387 0 40 DBAB O=CN1CCN(c2c(NCc3cccnc3)c(=O)c2=O)CC1 101716046 NZGGZPDRZSBDKE-UHFFFAOYSA-N 300.318 -0.432 0 40 DBAB C[C@H](NC(N)=O)C(=O)NCc1ccc(N2CCOCC2)nc1 11128297 RSBQSHOIHCMPQP-JTQLQIEISA-N 307.354 -0.409 0 40 DBAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(C(=O)N(C)C)CC1 29925978 MYZBDZQVTYATLU-JTQLQIEISA-N 322.417 -0.120 0 40 DBAB CCN1C(=O)C(=O)N(CCn2nc3ccccn3c2=O)C1=O 31843969 GJMZZKUDNGRDEP-UHFFFAOYSA-N 303.278 -0.693 0 40 DBAB O=C1CN(C(=O)c2cc(-n3cnnn3)ccc2Cl)CCN1 32105593 CKHKZWDILQUTJI-UHFFFAOYSA-N 306.713 -0.112 0 40 DBAB NC(=O)[C@H]1CCCCN1C(=O)CN[C@@H]1CCc2ncnn2C1 71871725 CPAATEFZWYNGGV-GHMZBOCLSA-N 306.370 -0.951 0 40 DBAB NC(=O)[C@@H]1CCCCN1C(=O)Cn1cc(Cl)c(=O)[nH]c1=O 85252474 LQDPKYAOFOJKRJ-QMMMGPOBSA-N 314.729 -0.944 0 40 DBAB CNCC(=O)N1CCC[C@@]2(CC1)Cc1c(N)nc(N)nc1O2 257336019 YMUXKHLKDDXELS-CQSZACIVSA-N 306.370 -0.453 0 40 DBAB CN(C)C(=O)NC[C@@H]1CN(S(C)(=O)=O)Cc2ccnn21 306136454 PUBCBRJSEQRXOS-SNVBAGLBSA-N 301.372 -0.529 0 40 DBAB CN1CC(=O)N(CC(=O)N2CCN(Cc3ccco3)CC2)C1=O 41841610 JQIBZCOELUXRND-UHFFFAOYSA-N 320.349 -0.182 0 40 DBAB COCCn1nc(C(=O)N2CCCN(C(C)=O)CC2)ccc1=O 48309141 MLROBHHRELOEBU-UHFFFAOYSA-N 322.365 -0.416 0 40 DBAB Cn1ncc2c(=O)[nH]c(CN(CC(N)=O)C3CCCC3)nc21 52828109 SSMIXHYGXLVJIV-UHFFFAOYSA-N 304.354 -0.114 0 40 DBAB Cc1ccccc1C1(CNC(=O)NC(C(N)=O)C(N)=O)CC1 62639852 AQOPXWRGWOCDFF-UHFFFAOYSA-N 304.350 -0.335 0 40 DBAB CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NS(C)(=O)=O)nn1 1549160090 AFCXTWHEPNJWDX-IQJOONFLSA-N 318.399 -0.747 0 40 DBAB Cn1ccnc(N2CC(Oc3ccnc(C(N)=O)c3)C2)c1=O 1889091905 MAPKICNZCUEUJM-UHFFFAOYSA-N 301.306 -0.458 0 40 DBAB CC(C)NC(=O)[C@H]1CCc2c(C(=O)N3CC(O)C3)ncn2C1 2055715783 JBPAZFOYJCYZSW-JTQLQIEISA-N 306.366 -0.213 0 40 DBAB O=C1c2ccccc2C(=O)N1C[C@@]1(C(=O)O)NCCS1(=O)=O 5047505 UUEDUBJECGVUTD-CYBMUJFWSA-N 324.314 -0.919 0 40 DBAB in-vitro O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nn1cnnc1 9135020 YDTXYAHUAKRFQV-UHFFFAOYSA-N 314.305 -0.168 0 40 DBAB CN(C)c1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1 28930346 WJOOTUJNNDELSQ-UHFFFAOYSA-N 317.349 -0.038 0 40 DBAB CN(C)[C@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1ccco1 47648532 GUFAMLDBMFLLKI-NXEZZACHSA-N 308.338 -0.013 0 40 DBAB CC(C)S(=O)(=O)NC[C@H]1CCCN(CC(=O)NC(N)=O)C1 51101985 KXNKGEMSWSJBTR-SNVBAGLBSA-N 320.415 -0.779 0 40 DBAB CC(C)N(CCCNC(=O)[C@@H]1CCC(=O)N1)S(C)(=O)=O 65554449 NNTVNIRVKJNLCU-JTQLQIEISA-N 305.400 -0.559 0 40 DBAB CC(=O)N1CCN(C(=O)[C@H](C)N[C@@H](C)Cn2cccn2)CC1 69437129 PHJOVDNCWVMAIN-STQMWFEESA-N 307.398 -0.060 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)C1 71793030 RHJFPKKYOORWNZ-JTQLQIEISA-N 322.365 -0.425 0 40 DBAB C[C@]1(C(N)=O)CN(C(=O)c2ccc(-n3cccn3)nc2)CCO1 72379893 FAGFUSSJLJBHGL-OAHLLOKOSA-N 315.333 -0.016 0 40 DBAB CC(=O)NCC(=O)N1Cc2ccnn2C[C@H](c2nc(C)no2)C1 96188869 FPBIJVNRMGPHMW-LLVKDONJSA-N 318.337 -0.163 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)C[C@@H]1NC(=O)CCn1ccc(C)n1 257239204 HOISOWHOZOMYAA-OLZOCXBDSA-N 321.381 -0.709 0 40 DBAB CCCn1[nH]cc/c1=N\C(=O)Cn1cnc2c(cnn2C)c1=O 298784176 NHGLZJZRHWMSCB-WOJGMQOQSA-N 315.337 -0.203 0 40 DBAB COCCN[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3339146 QOJGRMCWUVXTMY-SECBINFHSA-N 301.368 -0.103 0 40 DBAB CCNS(=O)(=O)c1ccc(-n2c(=O)n(C)n(C)c2=O)cc1 30836313 JNSUEXQRQBPJHM-UHFFFAOYSA-N 312.351 -0.827 0 40 DBAB CC(C)(CNC(=O)N[C@H]1CCS(=O)(=O)C1)N1CCOCC1 40477780 WHFSNKPTKCQMTO-NSHDSACASA-N 319.427 -0.417 0 40 DBAB Cn1cc(CCNC(=O)Cn2nnc3ccccc3c2=O)cn1 42729322 WAWUENQLITXRAP-UHFFFAOYSA-N 312.333 -0.116 0 40 DBAB C[C@@H](C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)n1cccn1 49035558 DQFYLEXVZGENOM-WDEREUQCSA-N 300.384 -0.016 0 40 DBAB CCN(C(=O)c1ccc(N(C)C)nc1)[C@@H]1COC[C@@H](O)[C@H]1O 585286234 JZOQFAWIQFNKPR-BZPMIXESSA-N 309.366 -0.270 0 40 DBAB CC(=O)N[C@@H]1[C@@H](Sc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O 4303662 FRBANKZKTRTKBB-ODXJTPSBSA-N 313.375 -0.278 0 40 DBAB O=C(NCCOc1cc(N2CCOCC2)ncn1)[C@@H]1CCCO1 38520265 CCCJPKCZOUSLRZ-LBPRGKRZSA-N 322.365 -0.013 0 40 DBAB CN(C(=O)N[C@@H]1CCCCNC1=O)[C@H]1CCS(=O)(=O)C1 48273844 USSDSDCMNYXDIW-VHSXEESVSA-N 303.384 -0.516 0 40 DBAB Cc1cnn(C[C@H]2CCCN2C(=O)Cn2ccc(=O)[nH]c2=O)c1 71866872 KVDZXEXLCMYCEL-GFCCVEGCSA-N 317.349 -0.267 0 40 DBAB CN(C)C[C@H](O)CNS(=O)(=O)c1ccc2c(c1)OCCO2 72257227 JQGDHOOSEDWZSS-SNVBAGLBSA-N 316.379 -0.341 0 40 DBAB CC(C)N1CCN(C(=O)CCc2ccnn2C)C[C@H]1C(N)=O 257336569 YPALMJLKVKIMOQ-ZDUSSCGKSA-N 307.398 -0.241 0 40 DBAB CCn1nc(C)c(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c1C 643585236 WULIZHVTIPLQMX-NFAWXSAZSA-N 311.382 -0.311 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]12)N1CCOCC1 1565545227 XNZSPGNFYLEPHL-NWDGAFQWSA-N 318.333 -0.300 0 40 DBAB CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 19897409 KBCSAJCQJNFJBQ-UHFFFAOYSA-N 312.395 -0.480 0 40 DBAB CN1CC[C@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1=O 44778349 FVWMHNMHBBWRIT-JTQLQIEISA-N 317.411 -0.605 0 40 DBAB CC(=O)NCCNC(=O)CN1CCCC[C@H]1Cn1cncn1 75131925 DVBOQFKDZSSAOO-ZDUSSCGKSA-N 308.386 -0.615 0 40 DBAB Cn1cnc2c1CCN(CC(=O)N1CCCC[C@H]1C(N)=O)C2 75133177 HWTQSXGCDINVKM-ZDUSSCGKSA-N 305.382 -0.355 0 40 DBAB COc1ccc(Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 96306690 FTASQMJQSIGFOK-UHFFFAOYSA-N 316.321 -0.234 0 40 DBAB Cc1csc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)n1 223285206 AEHUAWSTPLUQPK-UHFFFAOYSA-N 302.337 -0.063 0 40 DBAB O=S(=O)(N1CCCC1)N1CC[C@](O)(CN2CCOCC2)C1 257261930 LJIYAKVQTCZMAK-ZDUSSCGKSA-N 319.427 -0.904 0 40 DBAB NS(=O)(=O)c1ccc(CNC(=O)CCCn2cnnn2)cc1 524734651 YMTRIQBMTZQJSE-UHFFFAOYSA-N 324.366 -0.583 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2nc(C)nc2C)[C@@H]1O 585286322 KRCCKPKZZFVANZ-BZPMIXESSA-N 312.370 -0.482 0 40 DBAB O=C([C@H]1CN(CCn2nccn2)CCO1)N1CCSCC1 1889108463 PAAPHBOISYHSSC-GFCCVEGCSA-N 311.411 -0.446 0 40 DBAB NC(=O)C(NC(=O)COc1ccc(F)cc1Cl)C(N)=O 12793315 VMVPXWFSQYGZNQ-UHFFFAOYSA-N 303.677 -0.687 0 40 DBAB C[C@@H](NC(N)=O)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 71863619 FXZRLEUHMMWFLW-OCCSQVGLSA-N 320.393 -0.079 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCC[C@@H](n2cncn2)C1 72272237 DLMRCJKUUKHHTQ-SNVBAGLBSA-N 301.372 -0.619 0 40 DBAB CN(C)CCO[C@H]1CN(C(=O)c2ccnnc2)[C@@H]2COC[C@@H]21 96184991 UFBQNOQGXNDRBO-MJBXVCDLSA-N 306.366 -0.106 0 40 DBAB Cn1cnc(CN2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)c1 257235332 GXIZHEJVJSWBMX-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB O=C(NCCn1c(O)nc2ncccc2c1=O)c1cnn[nH]1 575609999 GWIBLXVDWIBWGR-UHFFFAOYSA-N 301.266 -0.955 0 40 DBAB O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NC1CCNCC1 1549160951 IKZQKTLGJSSUHT-RRFJBIMHSA-N 307.398 -0.375 0 40 DBAB CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@H]12)[C@@H](C)O 5733618 NMPPLGMVCCNRTJ-JYKNGBAOSA-N 301.383 -0.247 0 40 DBAB CCCCNC(=S)N(C)NC(=O)Cn1ccc(=O)[nH]c1=O 15554625 BOWPSSWCCSMMFW-UHFFFAOYSA-N 313.383 -0.826 0 40 DBAB CNC(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 44911638 QKTXEXBJQGIBGW-GHMZBOCLSA-N 320.415 -0.703 0 40 DBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2nccn2C1 65474075 HQERLUKPCWBMEB-GHMZBOCLSA-N 312.395 -0.262 0 40 DBAB COc1cc(C)nc(N2CCN(C(=O)Cn3cncn3)CC2)n1 69630201 QUORXFRZYBZUFG-UHFFFAOYSA-N 317.353 -0.266 0 40 DBAB O=C(O)c1ccc(S(=O)(=O)N2CCNC[C@@H](O)C2)cc1 97570737 GDAITFVMDGXVHU-SNVBAGLBSA-N 300.336 -0.660 0 40 DBAB CC(=O)NC[C@]1(O)CCN(CCOc2ccccc2)C[C@H]1O 257342235 ZNSARCYJCAXGGL-HZPDHXFCSA-N 308.378 -0.001 0 40 DBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC(=O)NC(C)C)nn1 1549162751 VYOUVCNBVFOHRL-QJPTWQEYSA-N 313.358 -0.740 0 40 DBAB CN(C)c1ccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 4366928 ONMPPZRSGPJSDF-MQLXINIDSA-N 315.391 -0.355 0 40 DBAB COCCCn1c(S[C@H](C)C(=O)NC(N)=O)n[nH]c1=O 9155452 UGFZLZIKNAPYLA-ZCFIWIBFSA-N 303.344 -0.717 0 40 DBAB CCn1cc(S(=O)(=O)NC[C@H]2COCCO2)cc1C(=O)O 38061245 KRWHDHLDEMGMMH-VIFPVBQESA-N 318.351 -0.100 0 40 DBAB O=C(CCN1CCCS1(=O)=O)N[C@@H]1CCc2nccn2C1 75572958 CUSZMDCCJZGNFS-LLVKDONJSA-N 312.395 -0.260 0 40 DBAB O=C1NCC(=O)N2CCN(C(=O)OCc3ccccc3)C[C@H]12 91690619 KTDXAWNNDPGABG-GFCCVEGCSA-N 303.318 -0.034 0 40 DBAB Cc1nn(C)c(F)c1S(=O)(=O)N1C[C@H]2C(C(=O)O)[C@@H]2C1 256052460 NKRRRYZVYPTAPV-RNFRBKRXSA-N 303.315 -0.181 0 40 DBAB CN(C)CC(=O)N1CCC[C@@]1(C(=O)N(C)C)c1cnccn1 257321429 WBQYNTPDSGDYFA-HNNXBMFYSA-N 305.382 -0.056 0 40 DBAB NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cnn(-c2ccccc2)c1 529779100 XLZTWTAVMVPUFA-OLZOCXBDSA-N 300.318 -0.067 0 40 DBAB CC(=O)N[C@H](C(=O)N1CCC[C@H](NS(C)(=O)=O)C1)C(C)C 29191199 BPEPTRFOJRYLKR-RYUDHWBXSA-N 319.427 -0.313 0 40 DBAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 40284405 PVCBYBXNXTVIRC-MRVPVSSYSA-N 307.306 -0.523 0 40 DBAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC1 41777682 MCNNDOWRQWUOSK-JTQLQIEISA-N 313.379 -0.226 0 40 DBAB COC(=O)SC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O 95869832 YFFWSBNJVSEWRX-YUMQZZPRSA-N 307.372 -0.488 0 40 DBAB Cc1cn([C@H]2CCN(S(C)(=O)=O)C[C@]2(C)O)c(O)nc1=O 257256276 KKUDTUNPUDVRPQ-CABZTGNLSA-N 317.367 -0.785 0 40 DBAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NC(N)=O)C2=O)cc1 2653310 PFYPGXIJBQMTRN-CQSZACIVSA-N 304.306 -0.043 0 40 DBAB COc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(=O)[nH]2)cc1 2712833 JKXFJBWFZIARNW-UHFFFAOYSA-N 303.318 -0.027 0 40 DBAB CC(=O)N1CCOCCOCCN(C(C)=O)CCOCC1 3896115 HFJYWKZXWZRHHQ-UHFFFAOYSA-N 302.371 -0.253 0 40 DBAB CC(=O)c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1 20005098 OEXWAECXFKHOFE-SNVBAGLBSA-N 314.319 -0.504 0 40 DBAB O=C1CO[C@H]2CN(C(=O)c3cccc(-n4cnnc4)c3)C[C@@H]2N1 257280157 OJSKTXKBLXMUJM-STQMWFEESA-N 313.317 -0.393 0 40 DBAB C[C@]1(C(=O)NCC2CCOCC2)CN(S(C)(=O)=O)CCO1 257325425 WSXCKAJYYFBOPH-CYBMUJFWSA-N 320.411 -0.420 0 40 DBAB CC(=O)N1C[C@@H]2CN(C(=O)NC(C)C)CCN2[C@](C)(CO)C1 514288333 KLMPMLRYHQBSAO-ZFWWWQNUSA-N 312.414 -0.296 0 40 DBAB biogenic,in-vitro NC(=O)c1cccc(C(=O)N2CC(=O)N(CC(F)(F)F)C2)n1 516371814 BMBJTXKXPSLRDL-UHFFFAOYSA-N 316.239 -0.015 0 40 DBAB O=C(CCn1ncc2c1CCCC2)NC[C@@H]1COC[C@@H](O)[C@H]1O 585285678 QKMVXVXDAVEPPY-XPKDYRNWSA-N 323.393 -0.364 0 40 DBAB O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]12 1565550697 DOUKROFTAFJQHL-PREPNJAASA-N 305.334 -0.629 0 40 DBAB O=C1N[C@H](CN2CCCCC2)C(=O)N[C@H]1CN1CCCCC1 1559227 CFCHHANUXWEBFD-OKILXGFUSA-N 308.426 -0.059 0 40 DBAB C[C@]1(C(N)=O)CN(C(=O)c2cc3c([nH]c2=O)CCC3)CCO1 72379811 QZHMGKMGXOEZGY-OAHLLOKOSA-N 305.334 -0.420 0 40 DBAB NC(=O)[C@H]1CN(Cc2c[nH]cn2)CCN(C2CCOCC2)C1 257302392 SCTGCUKOSUBERJ-LBPRGKRZSA-N 307.398 -0.192 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21 1565544152 FRXWLQOONHJBIF-ZJUUUORDSA-N 324.349 -0.097 0 40 DBAB Cc1nnc(CNC(=O)C2CN(C(=O)c3cnccn3)C2)o1 70809155 JJJSDYIFXVYGDM-UHFFFAOYSA-N 302.294 -0.444 0 40 DBAB C[C@]1(C(N)=O)CN(C(=O)CCn2nnc3ccccc32)CCO1 72379530 UXUACJVLUMNCLD-OAHLLOKOSA-N 317.349 -0.076 0 40 DBAB NC(=O)[C@]12[C@@H]3[C@H]4[C@@H]5[C@@H]4[C@@H]1[C@H]2[C@@H]5n1c(=O)n(-c2ccccc2)c(=O)n13 104284804 DPTXGBFLRIRMFQ-UGTRFUMBSA-N 322.324 -0.496 0 40 DBAB COCCN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565543897 AKNBWKJPXKMNKA-POQQGIQPSA-N 308.378 -0.168 0 40 DBAB CN(C)C(=O)c1nn(C)c2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565550319 YSFPADWVOFESJD-IAZYJMLFSA-N 304.350 -0.144 0 40 DBAB CC(C)CNC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C 7029299 YZOJJQQNWWHZIT-SECBINFHSA-N 307.354 -0.233 0 40 DBAB CON(C)C(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O 25714913 LKPGLRFRINFGDL-UHFFFAOYSA-N 310.354 -0.133 0 40 DBAB O=C(c1ccc[nH]c1=O)N1CCN(S(=O)(=O)C2CC2)CC1 42383923 BQRWTEKWVJFZTR-UHFFFAOYSA-N 311.363 -0.375 0 40 DBAB CN1CC[C@@H](CNC(=O)NC(C(N)=O)C(N)=O)c2ccccc21 56488148 XDDTVUDNCVMKND-VIFPVBQESA-N 319.365 -0.752 0 40 DBAB O=C(CS(=O)(=O)C[C@H]1CCCO1)N[C@@H]1CCCCNC1=O 65400981 RCSYYQLGFKFEHA-GHMZBOCLSA-N 318.395 -0.635 0 40 DBAB CN(C(=O)Cn1ncc2ccccc2c1=O)[C@@H]1CC[C@@H](O)[C@@H]1O 257342987 ZQWVRKWDYNWSBE-UMVBOHGHSA-N 317.345 -0.261 0 40 DBAB O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)[C@@H]1CCOC1 390831426 RUINNBZYMCBKDG-GHMZBOCLSA-N 302.338 -0.144 0 40 DBAB NC(=O)C1CCN(C2CN(S(=O)(=O)c3cccnc3)C2)CC1 575611128 UPDWPRGFDLSDQO-UHFFFAOYSA-N 324.406 -0.348 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CN(C(=O)c3csnn3)C[C@H]21 1565544108 DGTSFHARYBTZHO-BDAKNGLRSA-N 318.380 -0.977 0 40 DBAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCO)cc1 2093627 QRQITIVDQLOUTB-UHFFFAOYSA-N 316.379 -0.139 0 40 DBAB CN1C(=O)[C@]2(N=C(N)NC(N3CCOCC3)=N2)c2ccccc21 19330825 WGPBDFZPEMUBCT-HNNXBMFYSA-N 314.349 -0.578 0 40 DBAB O=C(OCC(=O)N1CCNC1=O)C1CCN(C(=O)C2CC2)CC1 25160366 JXWODWVBQQHUBZ-UHFFFAOYSA-N 323.349 -0.270 0 40 DBAB COC[C@@H](C)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 30494099 FPJREJHOBHYRMH-MRVPVSSYSA-N 308.381 -0.353 0 40 DBAB CC(=O)NCC(=O)N1C[C@H]2OCC(=O)N(CC3CCCC3)[C@@H]2C1 96246407 DUPNWPYYRNWIDU-ZIAGYGMSSA-N 323.393 -0.249 0 40 DBAB O=C(NC[C@@]1(O)CCN(c2cnccn2)C1)C1CCOCC1 257248077 JBZXYCDCNMLKMI-HNNXBMFYSA-N 306.366 -0.039 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1nccs1)CCO2 2037984932 SCJRHPIRFSARCU-ZDUSSCGKSA-N 311.363 -0.157 0 40 DBAB Nc1nc2c(c(=O)[nH]1)CN(c1ccc(S(N)(=O)=O)cc1)CN2 18202447 IINCNPYFRSFCNX-UHFFFAOYSA-N 322.350 -0.611 0 40 DBAB in-vitro CCOC(=O)CSc1nnc(Cn2ccc(=O)[nH]c2=O)o1 21704649 USQXHCCUGGUBQM-UHFFFAOYSA-N 312.307 -0.377 0 40 DBAB Cn1c(=O)c2c(N3CCC(C(N)=O)CC3)ccnc2n(C)c1=O 22767841 IERYWNJYWIHEJQ-UHFFFAOYSA-N 317.349 -0.666 0 40 DBAB Cn1c(=O)ccn(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 32633165 RTULAAHTSCZLNT-UHFFFAOYSA-N 317.301 -0.408 0 40 DBAB COC[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1 72405419 ZJEHDJPYINWGML-CQSZACIVSA-N 308.382 -0.355 0 40 DBAB CNC(=O)[C@@H]1CCCN1C(=O)CN[C@H]1CCc2nc(C)nn2C1 75133387 DINAGVHIPWOVMA-RYUDHWBXSA-N 320.397 -0.772 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCOC[C@@H]1c1ccn[nH]1 257238972 HNHVRXLPCGTZLE-LLVKDONJSA-N 302.356 -0.640 0 40 DBAB O=C(CN1CCN(C(=O)c2cc[nH]n2)CC1)Nc1nncs1 265113390 LDUXYNRGZZTHQT-UHFFFAOYSA-N 321.366 -0.342 0 40 DBAB CN(C)c1nc(CNC(=O)c2cn(C)c(=O)nc2O)cs1 673805281 MTBABVVUPHZFKI-UHFFFAOYSA-N 309.351 -0.062 0 40 DBAB Cn1cc(C(=O)N2CCC23CN(C(=O)[C@H]2[C@H]4COC[C@H]42)C3)cn1 1565550312 YKRFKZGYKMHCFL-CLLJXQQHSA-N 316.361 -0.261 0 40 DBAB C[C@H]1C(=O)NCCN1C(=O)CN1C(=O)c2ccccc2C1=O 13595038 GJHNEZRBKUVOCD-VIFPVBQESA-N 301.302 -0.371 0 40 DBAB NC(=O)CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 14098342 RONIQTQDLHNIHW-UHFFFAOYSA-N 319.333 -0.244 0 40 DBAB O=C(CNC(=O)COc1ccccc1)NCCN1CCOCC1 21548957 SRHZDESUDBIPPB-UHFFFAOYSA-N 321.377 -0.370 0 40 DBAB C[C@@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(N)=O 24746717 GDWDKYQZZSELRZ-MRVPVSSYSA-N 305.290 -0.503 0 40 DBAB CC[C@H]1CN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CCO1 40511253 GEXZOMSADLNCQG-JTQLQIEISA-N 322.365 -0.253 0 40 DBAB Cc1noc([C@@H]2CCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)n1 56131199 HMCKDDMSAJEIHV-RKDXNWHRSA-N 307.310 -0.318 0 40 DBAB Cc1n[nH]c(SCCNC(=O)CCN2C(=O)CCC2=O)n1 225873551 VARUXQKYRRCZKJ-UHFFFAOYSA-N 311.367 -0.139 0 40 DBAB Cc1cnn(CC(=O)N2CC[C@](O)(CN3CCOCC3)C2)c1 257301240 RXPMCPRKVAAFTR-HNNXBMFYSA-N 308.382 -0.513 0 40 DBAB Cc1nn(C)c(Cl)c1C(=O)NCC(=O)N1CCOCC1 5881541 ZARURRRDZYXNMB-UHFFFAOYSA-N 300.746 -0.029 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cnc2sccn2c1=O 28223102 WDKSJMHHXBJMJF-ZETCQYMHSA-N 313.360 -0.327 0 40 DBAB O=C(C1CCCCC1)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1 217344920 XSFOJYZWQALWTO-QWHCGFSZSA-N 319.423 -0.064 0 40 DBAB CNC(=O)[C@]1(C)CN(C(=O)c2cnn3cccnc23)CCO1 257236862 HEBNRKGXMVGTOK-AWEZNQCLSA-N 303.322 -0.294 0 40 DBAB Cc1nc(CCC(=O)NCC(N)=O)cc(C2CCNCC2)n1 257239350 HOXRNYALVKGZEC-UHFFFAOYSA-N 305.382 -0.214 0 40 DBAB Cn1nncc1S(=O)(=O)N[C@@H]1Cc2ccccc2NC1=O 585123433 DSRTVQKCCFSODO-SNVBAGLBSA-N 307.335 -0.343 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H]1O 4027858 OIXDAEIOQFFRMF-QAIIKZMUSA-N 309.318 -0.317 0 40 DBAB Cn1cc(S(=O)(=O)N2CCc3ccccc32)c(=O)n(C)c1=O 15323956 SHOMVHYKTZQVRG-UHFFFAOYSA-N 321.358 -0.165 0 40 DBAB CCn1nc(C)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1C 28577338 CGYIQSLGMRPXOZ-SNVBAGLBSA-N 321.424 -0.015 0 40 DBAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCO)c1 40268068 LZVDDWXCBAFVOI-UHFFFAOYSA-N 304.310 -0.592 0 40 DBAB NC(=O)C(NC(=O)[C@@H]1CCCN(Cc2ccccc2)C1)C(N)=O 57153540 UYBZZEYVZSYOAT-GFCCVEGCSA-N 318.377 -0.646 0 40 DBAB CCOC[C@H](O)CN1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 84801173 TVKDATAMEPCXOL-NUEKZKHPSA-N 313.442 -0.132 0 40 DBAB Cn1cc(Br)cc(C(=O)NS(C)(=O)=O)c1=O 143765274 VJACKNHRGGUBNN-UHFFFAOYSA-N 309.141 -0.163 0 40 DBAB Cn1ccnc1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 248140081 PYHFWODFNBYPED-UHFFFAOYSA-N 312.395 -0.036 0 40 DBAB CN1C(=O)CCC[C@H]2CN(C(=O)CN3C(=O)CCC3=O)CC[C@H]21 257223201 DWINACJFKAYUJK-NWDGAFQWSA-N 321.377 -0.005 0 40 DBAB Cc1ccc(=O)n(CC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1 257332959 XZLNTUILTOFFTI-CHWSQXEVSA-N 306.366 -0.781 0 40 DBAB CN(C)S(=O)(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 257343354 ZSONCCJEEIEIMA-MRVPVSSYSA-N 322.412 -0.591 0 40 DBAB Cc1noc(C)c1CN1C(=O)C[C@H]2[C@@H]1CCN2C[C@H](O)CO 585109125 WYVWUEMUOCOSHO-UBHSHLNASA-N 309.366 -0.180 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1nccn1C)CCO2 2037985158 ZJINPBXXHKEBTO-CQSZACIVSA-N 308.338 -0.880 0 40 DBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)ccc12 2556630 FAGLTVBWEMHJRP-SPWCGHHHSA-N 308.286 -0.081 0 40 DBAB in-vitro OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@@H]1O 3881598 OJYGBLRPYBAHRT-ZGGPPPIHSA-N 309.529 -0.463 0 40 DBAB endogenous,in-man Cn1nccc1CNC(=O)C1CCN(S(C)(=O)=O)CC1 6925478 YVWYNOUPHAMLNZ-UHFFFAOYSA-N 300.384 -0.292 0 40 DBAB Cc1cnn(C[C@H]2CN(C[C@H](O)CN3CCOCC3)CCO2)c1 69443435 NIQDNBJNCHHEEH-HZPDHXFCSA-N 324.425 -0.415 0 40 DBAB CN1CCN(c2c(NCCCN3CCOCC3)c(=O)c2=O)CC1 101677232 VRDHCGYPRABLLE-UHFFFAOYSA-N 322.409 -0.831 0 40 DBAB C[C@]1(c2[nH]ncc2S(C)(=O)=O)CCCN(CC(N)=O)C1 257300119 RSYWDSBIHTWASQ-LBPRGKRZSA-N 300.384 -0.348 0 40 DBAB COCCO[C@@H]1CCCN(C(=O)[C@@H](C)NS(C)(=O)=O)C1 330398698 QKCVZTDNWKSNPU-GHMZBOCLSA-N 308.400 -0.422 0 40 DBAB COc1nc(CNC(=O)[C@H]2CCOC2)nc(N2CCOCC2)n1 575604026 OLPWBOYNKLQNDZ-JTQLQIEISA-N 323.353 -0.631 0 40 DBAB COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1 8849111 KYDCWDAJEYZGDH-UHFFFAOYSA-N 317.305 -0.949 0 40 DBAB CC(C)NC(=O)N1CCN(CC(=O)N2CCN(C)CC2)CC1 13725755 VHEZLUUUJMXUQA-UHFFFAOYSA-N 311.430 -0.504 0 40 DBAB CNC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 31451333 GHNJNJHYLRQRJI-UHFFFAOYSA-N 316.239 -0.140 0 40 DBAB COc1ncccc1CNC(=O)Cn1ccc(=O)n(C)c1=O 33017365 AUXWNVDGHHHQFX-UHFFFAOYSA-N 304.306 -0.733 0 40 DBAB CCNC(=O)CN1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 36394343 CXIAOFRJMVDZCP-ZDUSSCGKSA-N 312.414 -0.965 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CCN(CCn2cccn2)CC1 62022020 LXAYDYIOQDHVBB-UHFFFAOYSA-N 319.365 -0.824 0 40 DBAB COCC(=O)N1CCC2(CCOC[C@H]2NS(C)(=O)=O)CC1 96209614 GRSCBLROUPZFME-LLVKDONJSA-N 320.411 -0.420 0 40 DBAB O=C(O)CC[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O)C(=O)O 104850930 ZXTLNMAEGGXBMW-KFIJRQPUSA-N 311.290 -0.057 0 40 DBAB C[C@@]1(O)CN(C(=O)CCCN)CC[C@H]1n1ccc(O)nc1=O 257263434 LPXMISLWQSNRKC-QMTHXVAHSA-N 310.354 -0.788 0 40 DBAB CC(C)(C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)n1cncn1 257335568 YKTTUPOKANMADN-JHJVBQTASA-N 323.397 -0.647 0 40 DBAB CN(CC1CCN(Cc2cnc[nH]2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585291150 LHCCDWSTQZNFJG-OAGGEKHMSA-N 324.425 -0.326 0 40 DBAB CCCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2C)[C@H]1O 952844887 RCQRWDWZGZPJAX-NJMOYASZSA-N 310.354 -0.074 0 40 DBAB biogenic,in-vitro CN1C[C@H]2CCN(C(=O)c3ncn(C)n3)CC[C@H]2S1(=O)=O 1565545547 IKDZRRPLFATBND-NXEZZACHSA-N 313.383 -0.689 0 40 DBAB CCOC(=O)c1c(C)[nH]c(C(=O)CNC(=O)C(=O)NC)c1C 8328158 CAWNPQNXKMOJFV-UHFFFAOYSA-N 309.322 -0.147 0 40 DBAB O=C(NCCc1ccccc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O 13692665 UQPVZBVRJBFHAB-UHFFFAOYSA-N 302.290 -0.639 0 40 DBAB CCOC(=O)C(NS(=O)(=O)C(F)(F)F)C(=O)OCC 36818283 UKJKKAZNBPNGHY-UHFFFAOYSA-N 307.246 -0.080 0 40 DBAB Cn1ncc2c(=O)[nH]c(N3CCN(C[C@@H]4CCCO4)CC3)nc21 96453201 YPJVNBLBNFTJLX-NSHDSACASA-N 318.381 -0.042 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)C2CCOCC2)C1 257293841 QRKGMOIEITVZMI-ZDUSSCGKSA-N 311.382 -0.534 0 40 DBAB Cn1ccnc1C(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 257336400 YOFWYFRQBQYXPY-STQMWFEESA-N 308.382 -0.282 0 40 DBAB CS(=O)(=O)N1CCC2(CN(C(=O)CC3(O)CCC3)C2)C1 2056214601 RWKIUBWNHLYIBA-UHFFFAOYSA-N 302.396 -0.215 0 40 DBAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCNC1=O 5778729 GERKFOCMMOFMRJ-UHFFFAOYSA-N 309.303 -0.617 0 40 DBAB CCN(CCNC(=O)c1cn(CC(=O)N(C)C)nn1)C(C)C 58344132 SYPSSMIEYVVNCU-UHFFFAOYSA-N 310.402 -0.174 0 40 DBAB Cn1cnc2c1CCN(CC(=O)N[C@@H]1CCCCNC1=O)C2 69459530 OFQULKUNZZYHMH-LLVKDONJSA-N 305.382 -0.437 0 40 DBAB Cc1cnn(C[C@@H]2CN(CC(=O)N3CCNC3=O)CCO2)c1 69521045 GTQNDZCOOXVILP-LBPRGKRZSA-N 307.354 -0.556 0 40 DBAB C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)N(C)C)CC1 85572400 SUFJJCBNMXNXIL-JTQLQIEISA-N 304.416 -0.923 0 40 DBAB Cn1cnc(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)n1 91888850 XUABOTJNFYLABG-UHFFFAOYSA-N 314.305 -0.865 0 40 DBAB CN(C)c1nc(N)nc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1 102451621 LQFBCDVGQQDJKM-DTORHVGOSA-N 302.338 -0.029 0 40 DBAB Cc1cc(C)nc([C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C2)n1 257314634 UXUJMDATAROQES-LLVKDONJSA-N 317.349 -0.039 0 40 DBAB CS(=O)(=O)N1CCN(Cc2ccccc2)C[C@H](C(N)=O)C1 257336466 YONXKRCQQHCSIX-ZDUSSCGKSA-N 311.407 -0.135 0 40 DBAB CCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H]1COC[C@@H](O)[C@H]1O 643585485 PBMQCLLPOVKZRR-FIXIBIHLSA-N 323.345 -0.205 0 40 DBAB O=C1NCCC[C@@H]1N1CCCN(S(=O)(=O)C2CC2)CC1 1889134422 HLVUTWVVAVBPAF-LBPRGKRZSA-N 301.412 -0.235 0 40 DBAB Cc1cc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)no1 3635350 VNVIFKCMDKAWPC-UHFFFAOYSA-N 308.250 -0.985 0 40 DBAB Cc1cc(N2CCOCC2)nc(SCC(=O)NCCO)n1 5541525 VAGSQMBJWFOIQI-UHFFFAOYSA-N 312.395 -0.178 0 40 DBAB CNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21 27915051 LAGZMFOBDLEAHZ-UHFFFAOYSA-N 313.335 -0.409 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)N2CCOC[C@H]2C)n(C)c1 47508827 LMNWMSKDSLSLLL-SECBINFHSA-N 301.368 -0.206 0 40 DBAB O=C(Cn1cccn1)NC[C@H]([C@@H]1CCOC1)N1CCOCC1 48276414 HWWIHBBGGHYQSM-ZIAGYGMSSA-N 308.382 -0.263 0 40 DBAB CCCNC(=O)NC(=O)Cn1c(-c2cnccn2)noc1=O 58295124 YSBDJHJPUJUSKK-UHFFFAOYSA-N 306.282 -0.471 0 40 DBAB COCCNC(=O)CN(C)S(=O)(=O)c1cncc(F)c1 63519271 GUHJRZIRMXLDNW-UHFFFAOYSA-N 305.331 -0.396 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnccn2)[C@H](C(=O)N(C)C)C1 72368300 ITJWAMPDRAIMRY-LBPRGKRZSA-N 305.338 -0.762 0 40 DBAB Cc1ccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)c(=O)[nH]1 75119774 OKGWPXJJFHOHCE-JTQLQIEISA-N 313.379 -0.163 0 40 DBAB CS(=O)(=O)N1C[C@H]2OC[C@H](CC(=O)NCC3CC3)[C@H]2C1 96216061 HEDHSLLRMCNFMB-QJPTWQEYSA-N 302.396 -0.191 0 40 DBAB O=C(Cn1nc(C2CC2)ccc1=O)N[C@@H]1CCS(=O)(=O)C1 575619203 IQCZGKMLXLDBND-SNVBAGLBSA-N 311.363 -0.576 0 40 DBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)ccc12 4557157 FAGLTVBWEMHJRP-ZGKBOVNRSA-N 308.286 -0.081 0 40 DBAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(N)=O 14241976 UWRZTDWROGUWOR-QMMMGPOBSA-N 318.326 -0.089 0 40 DBAB CCN(CC)[C@@H](C)CNC(=O)Cn1cnc2c(cnn2C)c1=O 31825177 AXBKFPQEFJTSSN-NSHDSACASA-N 320.397 -0.024 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CN2CCCC2=O)C1 65612241 AZUNNDAJZGQARO-NSHDSACASA-N 317.411 -0.603 0 40 DBAB CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCc2nc(C)cn2C1 72277462 GOTLKSPHVZCSSB-NEPJUHHUSA-N 321.381 -0.607 0 40 DBAB C[C@H]1C[C@H]1C(=O)OCCN(C)S(=O)(=O)N1CCOCC1 95394211 CVPJAZNVHKWOTG-WDEREUQCSA-N 306.384 -0.306 0 40 DBAB CS(=O)(=O)N1C[C@@H]2C[C@@H](CC(=O)NCC3CC3)O[C@@H]2C1 96207499 AKTMQXUYKZUBNM-SDDRHHMPSA-N 302.396 -0.048 0 40 DBAB Cc1nonc1CC(=O)NC[C@]1(O)CCN(c2ncccn2)C1 257229186 FXAISGHKCJXCOC-CQSZACIVSA-N 318.337 -0.532 0 40 DBAB Cn1cc(N2C[C@@H]3CN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C[C@@H]3C2=O)cn1 1142641590 KMUVMXDPPMWPHD-DDNRWTCHSA-N 316.361 -0.266 0 40 DBAB C1CNC(CCNCCSCCNCCC2=NCCN2)=N1 1568356 OLWMHJPVWNEGOW-UHFFFAOYSA-N 312.487 -0.318 0 40 DBAB O=C(NCCO)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 12234221 ALIUHUZCIIFMPX-UHFFFAOYSA-N 319.296 -0.349 0 40 DBAB CCn1nnnc1S[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1 16245783 WWCVESQRBVPNMQ-YUMQZZPRSA-N 319.412 -0.523 0 40 DBAB CCS(=O)(=O)N1CCN(c2ncnc3c2cnn3C)CC1 53645784 SNKOSYJHIPYVTI-UHFFFAOYSA-N 310.383 -0.165 0 40 DBAB CN(CC(=O)NCc1cnn(C)c1)c1ncnc2[nH]cnc12 56208705 FKURUZUJLYSSLD-UHFFFAOYSA-N 300.326 -0.161 0 40 DBAB Cn1c(CN2CCCC[C@@H]2C2OCCO2)cc(=O)n(C)c1=O 69304521 URHZJSMLDZARRQ-GFCCVEGCSA-N 309.366 -0.189 0 40 DBAB CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCN(C)CC2)[C@@H]1O 77265450 JTVNSTMLJILXGM-MCIONIFRSA-N 314.430 -0.494 0 40 DBAB biogenic,in-vitro Cn1cc(CN2CCn3cc(CNS(C)(=O)=O)nc3C2)cn1 96197398 CQCNAUBWGBKUQC-UHFFFAOYSA-N 324.410 -0.318 0 40 DBAB CC[C@@H]1CN(C(=O)[C@H](C)S(C)(=O)=O)C[C@H]1N1CCOCC1 107354751 IZDAUWBHNLRIOJ-YNEHKIRRSA-N 318.439 -0.011 0 40 DBAB CCN(C(=O)CCn1ccccc1=O)[C@@H]1COC[C@@H](O)[C@H]1O 585285298 AYRRCUJCTDEBMR-JMSVASOKSA-N 310.350 -0.793 0 40 DBAB Cn1cnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)cc1=O 1888844512 CFRPOGOSWZFTRZ-LLVKDONJSA-N 324.406 -0.439 0 40 DBAB N[C@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O 3181250 KVVLWUJYHPGICW-STHAYSLISA-N 308.979 -0.453 0 40 DBAB COC(=O)Cn1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O 6660613 OGUWKKVVEUHGMD-UHFFFAOYSA-N 306.278 -0.269 0 40 DBAB COCCNC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 9255834 FGXDBUXQFGRNLK-SECBINFHSA-N 311.363 -0.124 0 40 DBAB Cc1nccn1CCC(=O)N1CC(C(=O)N2CCN(C)CC2)C1 19747453 WBCLSJDPVXTIHA-UHFFFAOYSA-N 319.409 -0.186 0 40 DBAB OCCN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 22030678 PORWVOMZVPCLCA-CYBMUJFWSA-N 324.377 -0.235 0 40 DBAB CNC(=O)CN(C)S(=O)(=O)c1cccc(C(=O)OC)c1 24358594 ATMYGJYRKHYHGN-UHFFFAOYSA-N 300.336 -0.160 0 40 DBAB NC(=O)C(NC(=O)c1ccc(OCC(F)(F)F)nc1)C(N)=O 42789744 JQFJAXYIRMZGJO-UHFFFAOYSA-N 320.227 -0.908 0 40 DBAB CCCNC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1 57312476 TXUSCVHAEPBMTJ-UHFFFAOYSA-N 310.354 -0.203 0 40 DBAB CN(CCN1C(=O)CNC1=O)C[C@H]1CCCN1c1cccnn1 72279473 FDWPAVASZQGDFL-GFCCVEGCSA-N 318.381 -0.071 0 40 DBAB CCC(=O)N1CCC[C@H](C(=O)Nc2cn(C)c(=O)n(C)c2=O)C1 72292720 ZDCHPPULSIPPJF-JTQLQIEISA-N 322.365 -0.329 0 40 DBAB O=C1CNC(=O)N1CCCNC(=O)C1(N2CCOCC2)CCC1 95456876 QPBHHOLSILKUNQ-UHFFFAOYSA-N 324.381 -0.701 0 40 DBAB Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)c1 257235763 GZHRHHIHHMIPED-CKYFFXLPSA-N 311.367 -0.341 0 40 DBAB CNc1cncc([C@H]2CCCN2C(=O)CN2C(=O)CNC2=O)n1 257238018 HJFUAGVJUSMNMM-SNVBAGLBSA-N 318.337 -0.266 0 40 DBAB CCOC(=O)Cn1cc(I)c(=O)[nH]c1=O 186953 QHZFWCFMBJICGX-UHFFFAOYSA-N 324.074 -0.296 0 40 DBAB CCOC(=O)CNC(=O)N1CCN(CC(=O)OCC)CC1 1670105 BXBPTRVQYGUZCD-UHFFFAOYSA-N 301.343 -0.560 0 40 DBAB NC(=O)c1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 6290108 VVDBSTVYKXUUGD-SNVBAGLBSA-N 312.347 -0.532 0 40 DBAB CCNS(=O)(=O)c1cccnc1N1CCN(CCO)CC1 19815592 DWIXEILFMXRQEJ-UHFFFAOYSA-N 314.411 -0.506 0 40 DBAB CC1(C)NC(=O)N(CCn2nnn(-c3cccs3)c2=O)C1=O 31447768 CCXVQYAVMJUZIP-UHFFFAOYSA-N 322.350 -0.179 0 40 DBAB CNS(=O)(=O)c1ccc(C)c(C(=O)NCCCC(N)=O)c1 43110823 ZRCVQTDJQFHQBI-UHFFFAOYSA-N 313.379 -0.102 0 40 DBAB C[C@@H](O)CN1CCC(CNCCCS(=O)(=O)N(C)C)CC1 69877540 XXRNEWQJGYZLQA-CYBMUJFWSA-N 321.487 -0.050 0 40 DBAB CC(=O)N1CCN(C(=O)CN2CCC[C@@H]2Cn2cncn2)CC1 69929985 NTSGJEKNHGKWJW-CQSZACIVSA-N 320.397 -0.567 0 40 DBAB CC(=O)NC[C@H]1OC[C@@H](NCc2ccc(NC(C)=O)cc2)[C@@H]1O 77263814 UBTNIEMKKQGIIR-OAGGEKHMSA-N 321.377 -0.001 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCO[C@H](CC(=O)O)C1 91292718 SZBVVPSPTWBOBB-NXEZZACHSA-N 320.367 -0.888 0 40 DBAB CCOC(=O)c1cnc(-n2nc(C)c(CCO)c2O)[nH]c1=O 102983185 AKRFYZVELKSJFF-UHFFFAOYSA-N 308.294 -0.319 0 40 DBAB COC(=O)CS(=O)(=O)NCCCc1cnc2ncnn2c1 225646762 ULKKUUZGDLIOBN-UHFFFAOYSA-N 313.339 -0.851 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CN2CCCCCC2=O)[C@@H]1O 585286063 IMDGUKNRWPLHQG-JMSVASOKSA-N 314.382 -0.473 0 40 DBAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cccn(C)c3=O)C[C@H]12 1565547141 FVBMPSNGCAAITF-WDEREUQCSA-N 318.333 -0.700 0 40 DBAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(N)=O 6211851 ZQGMTDHFKUOEES-SECBINFHSA-N 300.336 -0.228 0 40 DBAB C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)[C@H]1CCCO1 27888910 MUOPKNHIUOLKJE-GXSJLCMTSA-N 305.338 -0.186 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N(CC(=O)O)C2CC2)C1 37588867 AOPHNKYZGGISMZ-SECBINFHSA-N 304.368 -0.266 0 40 DBAB O=C(NCCNCCO)C(=O)Nc1ccc(C(F)(F)F)nc1 40285943 CJDYIGUZILFCED-UHFFFAOYSA-N 320.271 -0.263 0 40 DBAB NC(=O)C(NC(=O)c1cc(-c2ccccc2Cl)[nH]n1)C(N)=O 46456171 MJJHRJQXHOSIDN-UHFFFAOYSA-N 321.724 -0.201 0 40 DBAB O=C(CN1C(=O)CCC1=O)NC[C@@H](O)c1ccc2c(c1)CCO2 85558975 CSKFMYIJAJHSIZ-GFCCVEGCSA-N 318.329 -0.080 0 40 DBAB CNC(=O)[C@@H]1CN(C(=O)CCc2c(C)nc(N)nc2C)CCN1 257240341 HTBMBITXBDDPJI-LBPRGKRZSA-N 320.397 -0.845 0 40 DBAB C[C@@H]1Cc2cc(CC(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1 585285748 RKWUAKUWGKBGLG-PBWSWVRCSA-N 307.346 -0.211 0 40 DBAB CCOC(=O)CNC(=O)CCc1c(C)n(C)c(=O)n(C)c1=O 3844376 BLKNBYKADJEBIC-UHFFFAOYSA-N 311.338 -0.996 0 40 DBAB biogenic Nn1c(SCC(=O)NCc2ccc(F)cc2)nncc1=O 4338167 MAVDTSJEYSIYIM-UHFFFAOYSA-N 309.326 -0.100 0 40 DBAB Nc1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n[nH]1 9712262 FVYQEBJDMLJCBM-UHFFFAOYSA-N 323.338 -0.871 0 40 DBAB COCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@H]1CCS(=O)(=O)C1 37828015 BVVGXHISTAULTJ-AEJSXWLSSA-N 305.352 -0.631 0 40 DBAB Cn1c(=O)ccn(CC(=O)NC2CC(C)(C)NC(C)(C)C2)c1=O 48127302 JASZCTDNQXPOGN-UHFFFAOYSA-N 322.409 -0.028 0 40 DBAB Cc1cnn(C[C@H]2CN(CC(=O)N3CCNC3=O)CCO2)c1 69521046 GTQNDZCOOXVILP-GFCCVEGCSA-N 307.354 -0.556 0 40 DBAB CC(C)(O)CN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 69877384 YALCKXSWKAZUCN-NSHDSACASA-N 304.412 -0.664 0 40 DBAB Cc1ccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)c(=O)[nH]1 75119776 OKGWPXJJFHOHCE-SNVBAGLBSA-N 313.379 -0.163 0 40 DBAB CCCCN(CCO)C[C@@H](O)Cn1cnc2c(N)ncnc21 5499211 CFSDUSRVHUYZSK-LLVKDONJSA-N 308.386 -0.136 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cnnn2)cc1 28284297 HATYGQSTEVICKD-JTQLQIEISA-N 307.335 -0.421 0 40 DBAB COC(=O)N1CCC(CNC(=O)CN2C(=O)CCC2=O)CC1 43982165 XLYSWHVZPIAMAN-UHFFFAOYSA-N 311.338 -0.270 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2COCCO2)cc1 47868242 KSLSUCHIECCVQR-LBPRGKRZSA-N 314.363 -0.592 0 40 DBAB O=C1NC[C@H]2CN(c3nccc(C(F)(F)F)n3)CCN2C1=O 79046706 CKXHFISDQKRFFF-ZETCQYMHSA-N 315.255 -0.358 0 40 DBAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)C(=O)O 218132822 LDSCKAFOWJVKAX-GMXVVIOVSA-N 313.331 -0.045 0 40 DBAB O=C(Cn1ncccc1=O)NCCCc1cnc2ncnn2c1 225645418 CCAJHDMXSRKKPS-UHFFFAOYSA-N 313.321 -0.570 0 40 DBAB Cc1cn[nH]c1[C@@H]1COCCN1S(=O)(=O)N1CCOCC1 257228896 FVTIPKVNFROJSS-NSHDSACASA-N 316.383 -0.332 0 40 DBAB CN1C(=O)CO[C@@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@@H]21 257319012 VQHYKWZMDYBEPW-QWHCGFSZSA-N 306.366 -0.189 0 40 DBAB O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)[C@H]1CC1(F)F 333619180 YDOLQUBGBDRKKQ-GHMZBOCLSA-N 317.336 -0.309 0 40 DBAB CCOC(=O)CNC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1 8569120 PAQXVKPNWSKCGY-UHFFFAOYSA-N 311.323 -0.582 0 40 DBAB O=C(OCC(=O)N1CCNC1=O)c1cccc(-n2cnnn2)c1 8756125 JNEVIBGJOBVVAH-UHFFFAOYSA-N 316.277 -0.629 0 40 DBAB COCCn1nc(C(=O)NC2CCN(C(C)=O)CC2)ccc1=O 44889098 SFWIPEWLPKPRQW-UHFFFAOYSA-N 322.365 -0.370 0 40 DBAB O=C(NC[C@H](O)CN1CCOCC1)C(=O)Nc1cccc(O)c1 44901223 QHOBIUNAQMHMDC-ZDUSSCGKSA-N 323.349 -0.860 0 40 DBAB COCCn1cc2c(n1)[C@H](CNS(=O)(=O)N(C)C)OCC2 96044341 QXPPVNFWUWJKHB-NSHDSACASA-N 318.399 -0.461 0 40 DBAB Cc1ccnn1CCNc1c(N2CCN(C)CC2)c(=O)c1=O 101681909 JJMLLJSKOLLQQF-UHFFFAOYSA-N 303.366 -0.349 0 40 DBAB Cc1nonc1CC(=O)N1CCO[C@H](c2nccnc2N)C1 257207894 BJUVRZPAVWPVRQ-JTQLQIEISA-N 304.310 -0.107 0 40 DBAB COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnnn2C)C1 561433996 RXWDJYNTFBUNRQ-JTQLQIEISA-N 318.403 -0.913 0 40 DBAB CNC(=O)C[C@H]1C(=O)N(C)C(=S)N1NC(=O)c1ccccc1 103966 ZOKRTADITABMAQ-JTQLQIEISA-N 320.374 -0.105 0 40 DBAB CCS[C@@H]1[C@@H](n2cnc3c(O)ncnc32)O[C@@H](CO)[C@H]1O 8652316 BFOSZVTVVAYRJS-CIPNSKCISA-N 312.351 -0.096 0 40 DBAB CCOCc1cccc(CNC(=O)NC(C(N)=O)C(N)=O)c1 56385194 WTWWSIDBGAOZSW-UHFFFAOYSA-N 308.338 -0.639 0 40 DBAB Cc1cnc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cn1 60369612 YDAPGAYEQUMCNY-OLZOCXBDSA-N 324.406 -0.224 0 40 DBAB Cn1cnc2c1c(=O)n(CC(=O)Nn1cccc1)c(=O)n2C 75107547 MNOXOONDHIYQQD-UHFFFAOYSA-N 302.294 -0.995 0 40 DBAB O=C(CO)N1CCN(S(=O)(=O)CCc2ccccc2)CC1 95461838 GITDLPZOJAEKTB-UHFFFAOYSA-N 312.391 -0.305 0 40 DBAB CS(=O)(=O)N1CCN(C2CCOCC2)C[C@@H](C(=O)O)C1 101654110 SUWFEMMTUQLHSD-SNVBAGLBSA-N 306.384 -0.557 0 40 DBAB Cc1cnn(C)c1S(=O)(=O)N(C)CCN1CCCC1=O 551972687 ZVDBOPWRUXGNAH-UHFFFAOYSA-N 300.384 -0.029 0 40 DBAB O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)[C@@H]1COc2ccccc2O1 585285955 UYTOKQLGUAVBKW-JYILRKAJSA-N 309.318 -0.689 0 40 DBAB COCCC(=O)N1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287737 DCOOYMFOATUWNQ-NFAWXSAZSA-N 316.398 -0.934 0 40 DBAB COC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C)C(N)=O)c1 12885673 AJIYIESFUXHUOP-QMMMGPOBSA-N 300.336 -0.066 0 40 DBAB CCOCC(=O)N1CCN(c2ncnc3c2nnn3CC)CC1 13533013 FOYOOUUILCDRBC-UHFFFAOYSA-N 319.369 -0.074 0 40 DBAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1OC 13689338 YDADJRNHWQLSCV-NWDGAFQWSA-N 315.391 -0.006 0 40 DBAB COC(=O)CCCNC(=O)CN1CCN(c2ncccn2)CC1 16390992 SPOLCDVFLONPAW-UHFFFAOYSA-N 321.381 -0.332 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)NCc2cccnc2-n2cncn2)C1 46096460 NFMBYYVRWSHKAG-NSHDSACASA-N 315.337 -0.321 0 40 DBAB O=C(CN1C(=O)c2ccccc2CS1(=O)=O)N1CCOCC1 58289963 DNXVMJVAHILZHJ-UHFFFAOYSA-N 324.358 -0.169 0 40 DBAB CC(C)N(CCNS(=O)(=O)c1cnn(C)c1)C[C@H](C)O 75718364 WYRHUCMKEZEINF-NSHDSACASA-N 304.416 -0.210 0 40 DBAB Cc1noc([C@@H]2CCCN(CC(=O)N3CCNC(=O)C3)C2)n1 95954600 OBBQVTCVBKHMHV-LLVKDONJSA-N 307.354 -0.484 0 40 DBAB Cc1ccc(S(=O)(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1 585287053 RTWYXXACNOUFKV-RTXFEEFZSA-N 301.364 -0.358 0 40 DBAB O=C(/C=C/c1cnc[nH]1)N1CCC2(CC1)C[C@@H](CO)NC2=O 585291955 UDOOSEAFGWITBX-ISUDXETCSA-N 304.350 -0.088 0 40 DBAB Cn1cc(CN2CC[C@@H](n3ccc(O)nc3=O)[C@](C)(O)C2)cn1 643914615 SEAJAXHFAVJILM-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB O=C1c2ccccc2C(=O)N1C[C@]1(C(=O)O)NCCS1(=O)=O 1710391 UUEDUBJECGVUTD-ZDUSSCGKSA-N 324.314 -0.919 0 40 DBAB in-vitro COCNc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1 16887219 JHTONTVYAFIAJN-UHFFFAOYSA-N 307.314 -0.161 0 40 DBAB COCCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 27946131 ZDQZYOMLRGJPPC-UHFFFAOYSA-N 314.363 -0.168 0 40 DBAB COC(=O)C1CCN(S(=O)(=O)NCc2nc[nH]n2)CC1 37921296 BSSZGSNSHZPBKN-UHFFFAOYSA-N 303.344 -0.976 0 40 DBAB CS(=O)(=O)c1cccc(OCC(=O)N2CCNC(=O)C2)c1 42179304 ICICFHVMQMXDAX-UHFFFAOYSA-N 312.347 -0.573 0 40 DBAB CNS(=O)(=O)Cc1ccc(CNC(=O)N[C@H](C)CO)cc1 44953940 JZVJOQRZYUMGGD-SNVBAGLBSA-N 315.395 -0.084 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)N3CCO[C@H]4CCC[C@H]43)cnc21 53373929 KOOBTGVJWVVXGF-NEPJUHHUSA-N 317.349 -0.090 0 40 DBAB O=C1NCCN[C@@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1 59272530 VUJBSNWAQMJVHD-CQSZACIVSA-N 320.368 -0.048 0 40 DBAB Cn1nnnc1-c1cccc(NCC(=O)N2CCNC2=O)c1 65415355 JUNHRDUAJNNXAS-UHFFFAOYSA-N 301.310 -0.159 0 40 DBAB Nc1nccnc1[C@@H]1CN(CC(=O)N2CCOCC2)CCO1 257280557 OLJFJSHULZFZMZ-NSHDSACASA-N 307.354 -0.709 0 40 DBAB CCS[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1NC(=O)C(F)(F)F 4994338 IQEQVFXEZMBRJQ-LQOSVEJXSA-N 319.301 -0.774 0 40 DBAB CCOC(=O)C1=C(CSc2n[nH]c(N)n2)NC(=O)N[C@@H]1C 14066483 GFXPOGKZTPTKKM-RXMQYKEDSA-N 312.355 -0.003 0 40 DBAB C[C@@H]1CN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C[C@@H](C)O1 16443474 DIAGBNAVIBBKTD-OPRDCNLKSA-N 324.381 -0.653 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cnccn2)C1 29793616 PGJBZCLSQVWQEH-NWDGAFQWSA-N 324.406 -0.004 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)NCc2cc[nH]n2)CC1 48237388 RHGMWDGZYADEDF-UHFFFAOYSA-N 301.372 -0.367 0 40 DBAB CN(CC(=O)N1CCn2nc(C3CC3)cc2C1)S(C)(=O)=O 390830961 OPYAOUAQNKXFBP-UHFFFAOYSA-N 312.395 -0.006 0 40 DBAB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@@H]1CCS(=O)(=O)C1 575420527 CLYLKSDWSHBFBO-RXMQYKEDSA-N 312.311 -0.633 0 40 DBAB CN1CC2(CCN(C(=O)CCS(C)(=O)=O)CC2)CC1=O 1565544496 ITIVTKDJSUDMIJ-UHFFFAOYSA-N 302.396 -0.108 0 40 DBAB O[C@H]1COC[C@@H]1N1CCN(c2ccc(-n3cccn3)nn2)CC1 2087122920 AHYIRQBYCGBFBB-STQMWFEESA-N 316.365 -0.456 0 40 DBAB O=C(O)CNC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1 4945728 HECVCFACVOAKMX-UHFFFAOYSA-N 315.332 -0.017 0 40 DBAB O=C(CNc1nc(Cl)nc2[nH]cnc12)NCCOCCO 8991764 JPQQSUJOMISABR-UHFFFAOYSA-N 314.733 -0.457 0 40 DBAB CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1 20465030 SBQDVJDBVPOQPH-MROQNXINSA-N 301.387 -0.721 0 40 DBAB biogenic,in-vitro COc1ccc(C(N)=O)c(OCc2cc(=O)n(C)c(=O)n2C)c1 32865460 INZGCEAEFTZONS-UHFFFAOYSA-N 319.317 -0.230 0 40 DBAB O=c1c2ccccc2n(CCN2CCOCC2)c(=O)n1CCO 71279282 LHJWXPSDZJBARC-UHFFFAOYSA-N 319.361 -0.512 0 40 DBAB COc1nc(C(=O)NC(C(N)=O)C(N)=O)cc2ccccc12 71835235 QTLIGXOIQOWGHY-UHFFFAOYSA-N 302.290 -0.688 0 40 DBAB CS(=O)(=O)N1CCO[C@@H](c2cncc(CCC(=O)O)n2)C1 72383101 LEYZLOYZGXXZCO-LLVKDONJSA-N 315.351 -0.173 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 247934572 GUHJWKXNQBFADR-YWPYICTPSA-N 312.366 -0.312 0 40 DBAB Cc1ccc(C)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575422169 MZNPCASGBCMVSZ-QWRGUYRKSA-N 319.404 -0.260 0 40 DBAB Cn1cc(S(=O)(=O)NC[C@@]2(OCCO)CCSC2)cn1 1565520017 BQRNEVBVWUFXCE-NSHDSACASA-N 321.424 -0.417 0 40 DBAB Cn1c(=O)ccn(CC(=O)Nc2nnc(C3CC3)s2)c1=O 30569106 YDYRVPGDDSSFKQ-UHFFFAOYSA-N 307.335 -0.085 0 40 DBAB C[C@H](C(N)=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 40487667 PCWMLJLBHFMUEZ-GFCCVEGCSA-N 318.443 -0.401 0 40 DBAB COc1ccc(OC)c([C@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1 45614722 XTQPDNUQXSDIOD-ZETCQYMHSA-N 324.337 -0.597 0 40 DBAB NC(=O)[C@@H]1CN(Cn2nc(-c3cccs3)oc2=O)CCO1 50926260 FYYGOFLWLVPJKX-QMMMGPOBSA-N 310.335 -0.292 0 40 DBAB CCN1CC[C@H](CNC(=O)N2CCN(S(C)(=O)=O)CC2)C1 65575204 MMJJLBVWKKWSNF-GFCCVEGCSA-N 318.443 -0.385 0 40 DBAB COc1cccc(CCNC(=O)CN2CCN(CCO)CC2)c1 69897157 XAMCIFAOFGUBCS-UHFFFAOYSA-N 321.421 -0.036 0 40 DBAB O=C([C@H]1CCS(=O)(=O)C1)N1CCN(c2cnccn2)CC1 71858409 WJXCXXNVAWRZJD-NSHDSACASA-N 310.379 -0.440 0 40 DBAB CNC(=O)[C@@H]1CCCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C1 95959142 ZOATZXLBPGGHHY-MNOVXSKESA-N 319.427 -0.455 0 40 DBAB Cn1cccc1-c1noc(CNC(=O)CN2C(=O)CCC2=O)n1 225765646 ILVYEBAEEJYNKH-UHFFFAOYSA-N 317.305 -0.160 0 40 DBAB COCCO[C@@H]1CCCN(C(=O)[C@H](C)NS(C)(=O)=O)C1 330398701 QKCVZTDNWKSNPU-WDEREUQCSA-N 308.400 -0.422 0 40 DBAB O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NCc1ncc[nH]1 1549160499 FFVPCHDFSKMDTL-OUCADQQQSA-N 304.354 -0.203 0 40 DBAB NC(=O)c1cccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1 23082971 JLMHMCSZFVISDN-UHFFFAOYSA-N 316.317 -0.400 0 40 DBAB Cc1cc(CN(C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)no1 31655765 PBFITRWOQIYZOG-UHFFFAOYSA-N 321.337 -0.723 0 40 DBAB Cc1nn(CCO)c(C)c1CNCCCNS(C)(=O)=O 51187376 JRGRGHTZMXWNSF-UHFFFAOYSA-N 304.416 -0.479 0 40 DBAB CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2cccs2)[C@@H]1O 77264583 ZFEUTEKUMJFGGC-MXWKQRLJSA-N 306.409 -0.485 0 40 DBAB biogenic,in-vitro CC[C@H]1CN(C(=O)CN2CCCNC2=O)C[C@H]1N1CCOCC1 89948592 UTKANVKNCZDFSN-UONOGXRCSA-N 324.425 -0.029 0 40 DBAB COCc1nc(C)cc(N(C)Cc2nnc3n2CCNC3=O)n1 1548521206 TVDFPNFBZOIDDC-UHFFFAOYSA-N 317.353 -0.097 0 40 DBAB COCCN1CC[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O 1565542081 LEEHFMFHBTUQJH-MNOVXSKESA-N 307.354 -0.618 0 40 DBAB O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1nncs1 61718581 LXHVEPYCHMLYQJ-UHFFFAOYSA-N 322.350 -0.430 0 40 DBAB COCCNC(=O)CN1CCN([C@@H](C)c2nc(C)no2)CC1 65624441 KWANFNWNPICUIQ-NSHDSACASA-N 311.386 -0.181 0 40 DBAB CCS(=O)(=O)NCCn1nnn(-c2cccs2)c1=O 68045025 OMUIICXKFCMQQF-UHFFFAOYSA-N 303.369 -0.570 0 40 DBAB C[C@@H]1Oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc2NC1=O 71538935 ZWEQKMFXXGVOJP-YFKPBYRVSA-N 310.295 -0.280 0 40 DBAB C[C@H]1CN(CC(=O)N(C)Cc2cnn(C)c2)CCN1C[C@@H](C)O 71864552 BIQHYRPRUNZTMM-UONOGXRCSA-N 323.441 -0.235 0 40 DBAB Cc1noc(C[C@@H]2C[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]3O2)n1 96217309 HFMGHHVRXJOVRI-GARJFASQSA-N 316.383 -0.184 0 40 DBAB CN1CCC(N[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cccn3)[C@H]2O)CC1 952844625 CEHDOSBEDBSUOX-ARILJUKYSA-N 308.382 -0.407 0 40 DBAB biogenic,in-vitro CN(C)CCN1C[C@@H]2CN(C(=O)c3csnn3)C[C@@H]2C1=O 1565544435 KOLHSNNLMQIDJI-ZJUUUORDSA-N 309.395 -0.370 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)C1CCOCC1)CCO2 2037984709 LBBUBUTXQFPZNF-HNNXBMFYSA-N 312.366 -0.501 0 40 DBAB CC(=O)O[C@@H]1[C@H](CO)O[C@H](n2ccc3c(N)ncnc32)[C@@H]1O 4830497 HKUCDCWIFKPUSO-WTBMIXGQSA-N 308.294 -0.804 0 40 DBAB NC(=O)CN1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2 12142375 YHIHCTLANNVERM-UHFFFAOYSA-N 310.379 -0.332 0 40 DBAB C[C@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CCO1 44967568 WGCSKYCLBGRGPE-JTQLQIEISA-N 305.400 -0.159 0 40 DBAB NC(=O)CN1CCN(C(=O)CN2CCc3ccccc32)CC1 71821805 FXSDPZNCGLZCGL-UHFFFAOYSA-N 302.378 -0.321 0 40 DBAB COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 105168304 AJUFVHRHPKTUCB-ZOBORPQBSA-N 311.334 -0.059 0 40 DBAB CNC(=O)c1cnn(CC2CCN([C@@H]3COC[C@H]3O)CC2)c1 257210759 BWAYFNQZFHFFDL-ZIAGYGMSSA-N 308.382 -0.286 0 40 DBAB COCCNC(=O)[C@@H]1CN(C(=O)CCN(C)C)Cc2ccnn21 575404674 CZPYMGJYKJXFLX-ZDUSSCGKSA-N 323.397 -0.519 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575425752 IKARSVDKTQHMGQ-GHMZBOCLSA-N 321.376 -0.869 0 40 DBAB COCCO[C@@H]1[C](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 1560404573 HVLPCQJLDBZQCX-XBURVNOZSA-N 324.317 -0.766 0 40 DBAB Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C]3O)c3ncnc1c23 1560410126 UYXBKKHWVGZIHD-JCAYMWJVSA-N 319.301 -0.945 0 40 DBAB CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732730 BLXFQGHNMWEOTQ-JTQLQIEISA-N 300.384 -0.125 0 40 DBAB COC(=O)C(=O)N1CC[C@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21 4260627 INIXZDWAPMTCNC-MNOVXSKESA-N 317.301 -0.115 0 40 DBAB biogenic,in-vitro COCCn1nnnc1CN1CCN(C(=O)c2ccco2)CC1 19594180 IUOPQKOOBAVZQA-UHFFFAOYSA-N 320.353 -0.130 0 40 DBAB O=C(Cn1nnn(-c2cccs2)c1=O)NC[C@H]1CCCO1 22516346 RFTUNLKGKFTTCB-SECBINFHSA-N 309.351 -0.214 0 40 DBAB Cn1nnnc1-c1cccc(NCCN2C(=O)CNC2=O)c1 25705853 AVHIIDXEUNDCEV-UHFFFAOYSA-N 301.310 -0.159 0 40 DBAB COCCCNC(=O)[C@H](C)N1CCN(C[C@@H](C)O)[C@@H](C)C1 72279659 GKBCBXZGLFSDFR-MJBXVCDLSA-N 301.431 -0.086 0 40 DBAB COCC(=O)N1Cc2nccn2C[C@H](CN2CCN(C)CC2)C1 96067033 OJASVLVAJDRAMK-AWEZNQCLSA-N 321.425 -0.265 0 40 DBAB Cn1ncc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1Cl 96181056 PYRUUIULYUSXEN-UHFFFAOYSA-N 306.775 -0.209 0 40 DBAB O=C1C[C@H](N2C(=O)c3ccccc3S2(=O)=O)[C@@H]2CO[C@@H]1O2 100017406 ZNMYEXIBTAYDLI-GMOODISLSA-N 309.299 -0.086 0 40 DBAB COc1cncc(O[C@@H]2CCCN(C(=O)CNC(C)=O)C2)n1 225499369 PEFSLGPIBTZOQS-LLVKDONJSA-N 308.338 -0.009 0 40 DBAB CN1CCN(Cc2cccc(OCCO)c2)C[C@H](C(N)=O)C1 257321136 WAFGTOGHSMPUAY-CQSZACIVSA-N 307.394 -0.093 0 40 DBAB Cn1cnc(CN2CC[C@@H](O)[C@@H](O)[C@H](N3CCOCC3)C2)c1 643913696 DCCUDZUTWXBEBD-KFWWJZLASA-N 310.398 -0.952 0 40 DBAB CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@@H]21 1565552235 QEHZVEBHTJYCEY-APPZFPTMSA-N 302.381 -0.356 0 40 DBAB O=C(Cn1cnc2c(cnn2CCO)c1=O)N1CCCCC1 5271291 WWIRHKGCUPFSMA-UHFFFAOYSA-N 305.338 -0.402 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)cc1C(N)=O 37418504 ZTXSMSLAORALIK-VIFPVBQESA-N 315.351 -0.248 0 40 DBAB CSCC[C@](C)(O)CNC(=O)C(=O)NC[C@H]1CCCO1 75157656 RUQAHQSMFXJZNH-MFKMUULPSA-N 304.412 -0.098 0 40 DBAB Cn1cc(I)c(=O)n(CCC(N)=O)c1=O 95438720 JHUNZMIYYDOVJG-UHFFFAOYSA-N 323.090 -0.973 0 40 DBAB COCCNC(=O)[C@@H]1CCC[C@@H](NC(C)=O)CN(C)C(=O)C1 96113273 OSSPFBROZNOYOM-CHWSQXEVSA-N 313.398 -0.098 0 40 DBAB biogenic,in-vitro CC1=C(C)[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@H]12 104264958 IEZZDHSXRYIFCZ-HGOBXLMCSA-N 300.314 -0.394 0 40 DBAB COC(=O)C1(O)[C@H]2C=C[C@@H]3C2C2[C@H]1C=C[C@H]2[C@]3(O)C(=O)OC 104290786 MREKMNNFCOLKQB-DMDIEUIZSA-N 306.314 -0.341 0 40 DBAB CN1c2ccc(F)cc2N(CCNS(C)(=O)=O)S1(=O)=O 575612520 MWOYXRYBUVGLEQ-UHFFFAOYSA-N 323.371 -0.124 0 40 DBAB O=C(NCCO)c1nnc2n(c1=O)CCN2c1ccccc1 12233481 LGODPPGLUYDVQZ-UHFFFAOYSA-N 301.306 -0.488 0 40 DBAB NC(=O)C(NC(=O)CCCOc1ccccc1Cl)C(N)=O 50558245 HQTMYHNRGMHJJS-UHFFFAOYSA-N 313.741 -0.046 0 40 DBAB CN(Cc1nnc2n1CCC2)C(=O)Nc1cnn(CC(N)=O)c1 65496674 ZNZVUTOANLGVGZ-UHFFFAOYSA-N 318.341 -0.430 0 40 DBAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnc(C)cn3)C[C@@H]2N1C 96038531 ZHWIRRXRMMEJPE-RTXFEEFZSA-N 303.366 -0.324 0 40 DBAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(N)=O 409369337 BBGMHHFNDQBOJT-SECBINFHSA-N 317.305 -0.265 0 40 DBAB Cn1nnnc1N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 517393188 JDRGWIYHYFIVTG-UHFFFAOYSA-N 323.382 -0.816 0 40 DBAB CN1CCC(N[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(C3CC3)nn2)CC1 1549161916 QGZNXOCDYPYYMA-ARFHVFGLSA-N 321.425 -0.032 0 40 DBAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]c2=O)cc1 40216211 OKCJMYMPUANXQI-UHFFFAOYSA-N 307.331 -0.048 0 40 DBAB CN(CC(N)=O)C(=O)[C@H]1CS[C@@]2(C)CSCC(=O)N12 71822620 ZJJRQDCQHGXFNS-HQJQHLMTSA-N 303.409 -0.663 0 40 DBAB CN(C)C(=O)N1CC(=O)N(c2cnn(C)c2)C[C@@]12CCNC2 96237666 GRWAOQKGIWWAKQ-AWEZNQCLSA-N 306.370 -0.518 0 40 DBAB Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c(=O)n1C 97789440 LOHSETJSZAYFLL-UHFFFAOYSA-N 318.333 -0.492 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC[C@H](O3)[C@H](O)[C@@H]2O)cc1 101135737 UYFKYDCFEAQDKP-OBPIAQAESA-N 315.347 -0.881 0 40 DBAB CN(C)c1ccnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1 1889108511 YCKLNWRDXAGOMS-LBPRGKRZSA-N 321.381 -0.393 0 40 DBAB O=C([C@@H]1CN(c2nccn3nccc23)CCO1)N1CCOCC1 1889119614 FMGAAAUBRWEMSV-ZDUSSCGKSA-N 317.349 -0.207 0 40 DBAB CN1CCN(CCCNC(=O)c2c(C(=O)O)cnn2C)CC1 20617714 TXFKTJXSRNLZBL-UHFFFAOYSA-N 309.370 -0.514 0 40 DBAB CNC(=O)CN1CCC(NC(=O)N[C@H](C)Cn2ccnc2)CC1 65451730 HIFANYDEWJRYAF-GFCCVEGCSA-N 322.413 -0.219 0 40 DBAB C[C@H]1CN(CC(=O)N2CCOCC2)CCN1Cc1nccn1C 69489338 FZVGNWURZCURSC-AWEZNQCLSA-N 321.425 -0.215 0 40 DBAB Cc1nc(CN2CCC[C@@H](NCCS(C)(=O)=O)C2)no1 69628734 CEYLNUDELAQTBX-LLVKDONJSA-N 302.400 -0.023 0 40 DBAB COc1ccnc(N2CCN(C(=O)[C@H]3COCCO3)CC2)n1 71819940 RVKMZHJXZSEUQJ-LLVKDONJSA-N 308.338 -0.451 0 40 DBAB Cn1nc(C(=O)N2CC[C@H](Oc3cccnn3)C2)ccc1=O 225409271 IATJQVFDYBQSQO-JTQLQIEISA-N 301.306 -0.136 0 40 DBAB O=C(c1ccc2[nH]nnc2c1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257276058 NSEWXJFQSURFSO-ZIAGYGMSSA-N 317.349 -0.525 0 40 DBAB CNCC(=O)NC[C@@]1(O)CCCN(c2cc(NC)ncn2)C1 257289768 QACHGUATTDTXSP-AWEZNQCLSA-N 308.386 -0.815 0 40 DBAB CN1C(=O)COC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21 2037985734 UQRQGNLPJPALQF-STQMWFEESA-N 311.382 -0.976 0 40 DBAB O=C(NCCO)c1nc(CS(=O)(=O)c2ccccc2)no1 12376822 AKMXCCQOZGFYIP-UHFFFAOYSA-N 311.319 -0.234 0 40 DBAB CNS(=O)(=O)c1cccc(CNC(=O)c2nccnc2N)c1 31747352 LKTJEQPLJUNVIC-UHFFFAOYSA-N 321.362 -0.103 0 40 DBAB Cn1ncc2c(=O)n(CCC(=O)NC[C@@H]3CCCO3)cnc21 44896564 BXZAZRYKHIQACK-JTQLQIEISA-N 305.338 -0.185 0 40 DBAB C[C@H]1CN([C@@H](C)CNC(=O)CCNS(C)(=O)=O)C[C@@H](C)O1 44916365 RANJPBIMAGYSRZ-SDDRHHMPSA-N 321.443 -0.460 0 40 DBAB CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnnn1 56988510 WDXLRHFQFANEAU-LBPRGKRZSA-N 303.322 -0.036 0 40 DBAB CNCC(=O)NC[C@]1(O)CCCN(c2cc(NC)ncn2)C1 257289769 QACHGUATTDTXSP-CQSZACIVSA-N 308.386 -0.815 0 40 DBAB CCn1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cn1 257327213 XAMNQVCVUGNSBH-MGPQQGTHSA-N 308.382 -0.143 0 40 DBAB COC[C@H]1CCCN1C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O 514288749 BRIWQFVZXFZKIO-ORIJERBGSA-N 324.425 -0.251 0 40 DBAB biogenic,in-vitro CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1nc(C)nc1C 585288182 QADFOJNGIHUYEY-BZPMIXESSA-N 312.370 -0.218 0 40 DBAB CC(=O)O[C@H]1[C@H](CO)O[C@H](n2ccc3c(N)ncnc32)[C@@H]1O 4830498 HKUCDCWIFKPUSO-WJZNIJOASA-N 308.294 -0.804 0 40 DBAB NC(=O)C1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1 9376075 MDYBPFUTNXQKQG-UHFFFAOYSA-N 317.349 -0.008 0 40 DBAB COC(=O)Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CCC3 19962342 XZHILQNCZRJEDN-UHFFFAOYSA-N 317.301 -0.213 0 40 DBAB CCCN(C(=O)c1ccc(=O)n(C)n1)[C@@H]1CCS(=O)(=O)C1 22612872 LRUIMLRLEFJBFG-SNVBAGLBSA-N 313.379 -0.180 0 40 DBAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CC[C@H](C(N)=O)C1 48039504 DHJHJGJHMJEBKJ-NWDGAFQWSA-N 304.350 -0.010 0 40 DBAB Cn1nc(C(=O)N2CCC[C@H](CN3CCOCC3)C2)ccc1=O 69746047 WXDMODWSMJLLMY-CYBMUJFWSA-N 320.393 -0.035 0 40 DBAB COc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cn1 257220469 DKYJKTULSPVHBL-CHWSQXEVSA-N 307.350 -0.392 0 40 DBAB COCC(=O)N1CC[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)C1 257288081 PSSQBWPJFUYILK-YMTOWFKASA-N 320.353 -0.421 0 40 DBAB O=C(NC1CCCCC1)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1 6855146 IVDHWICKEPWXEC-UHFFFAOYSA-N 322.369 -0.378 0 40 DBAB CCNC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1 9038725 LXCYSRQEPGEZQT-UHFFFAOYSA-N 318.337 -0.045 0 40 DBAB Cn1nc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 14246418 BLKKYOPAUOHHEP-SECBINFHSA-N 321.358 -0.150 0 40 DBAB CN(C)[C@@H](CNC(=O)CN(C)S(C)(=O)=O)c1ccco1 42476151 NMELPQRXMMBPHG-JTQLQIEISA-N 303.384 -0.110 0 40 DBAB C[C@H]1COCCN1C(=O)NC1CCN(S(C)(=O)=O)CC1 44967586 RZQWRQDSWVVYAR-JTQLQIEISA-N 305.400 -0.159 0 40 DBAB C[C@@H](O)CNC(=O)NCCc1ccc(S(N)(=O)=O)cc1 47674817 JDWZSSKRTGIMAK-SECBINFHSA-N 301.368 -0.444 0 40 DBAB O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O 59840370 DPEGQJDYRIQRHI-AIUMHDJVSA-N 321.285 -0.494 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cccn2C)C1 257293578 QQEMSMWBDUSROT-LBPRGKRZSA-N 306.366 -0.308 0 40 DBAB COc1cccc(CNC(=O)C(=O)NCCN2CCOCC2)c1 23972577 YLJUIZSNJXXJBQ-UHFFFAOYSA-N 321.377 -0.240 0 40 DBAB C[C@H]1CN(C(=O)CCNc2ccc3nnnn3n2)C[C@H](C)O1 52445322 RGZUBZMYHFZMOX-UWVGGRQHSA-N 305.342 -0.043 0 40 DBAB CN1C[C@@H](C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)CC1=O 65465056 KSRUOTITUHFAHY-VHSXEESVSA-N 303.384 -0.995 0 40 DBAB COCCN1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O 72234829 GDDBNVQSWKBBCV-CHWSQXEVSA-N 321.381 -0.064 0 40 DBAB Cc1nc(C)n(C[C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1 72267565 OTAFWBNRFOKAJN-GJZGRUSLSA-N 320.397 -0.147 0 40 DBAB Cn1cc(CN2C[C@@H]3COC[C@]3(C(=O)N3CCOCC3)C2)cn1 96208500 ZOZQNRQTJVPVEC-GDBMZVCRSA-N 320.393 -0.273 0 40 DBAB CN1C[C@]2(COCCN(C(=O)c3cccnc3)C2)OCC1=O 96241195 QSDKIHMYALZVBB-HNNXBMFYSA-N 305.334 -0.219 0 40 DBAB Cc1n[nH]cc1CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1 257257569 KQEOHNZKCAYRCT-CHWSQXEVSA-N 302.338 -0.517 0 40 DBAB CS(=O)(=O)N(CC(N)=O)c1ccc(NC2=CC(=O)NC2)cc1 524734957 MXEGGVNGGFNAIX-UHFFFAOYSA-N 324.362 -0.637 0 40 DBAB C[C@]1(C[C@]2(c3ccccc3)NC(=O)NC2=O)NC(=O)NC1=O 1600202 IHHFCBSTFBZNPJ-ZIAGYGMSSA-N 302.290 -0.291 0 40 DBAB Cc1cc(NC(=O)N2CCN(S(N)(=O)=O)CC2)n(C)n1 48954705 RDNGQFATXVSBNQ-UHFFFAOYSA-N 302.360 -0.918 0 40 DBAB Cn1ccnc1CN1CCN(CC(=O)N2CCOCC2)CC1 65623477 RTTGUVGNSYCKAI-UHFFFAOYSA-N 307.398 -0.604 0 40 DBAB Cn1nc(N2CCC(C(=O)Nc3nc[nH]n3)CC2)ccc1=O 85470935 VWLCKELCXGOJEX-UHFFFAOYSA-N 303.326 -0.247 0 40 DBAB Cn1cccc1-c1noc(CNC(=O)Cn2ncccc2=O)n1 225766260 QZYLAOWDZHYPSM-UHFFFAOYSA-N 314.305 -0.052 0 40 DBAB O=S1(=O)COC(c2ccc(C3=NS(=O)(=O)CO3)cc2)=N1 255189898 SVLLHLJWZRDITI-UHFFFAOYSA-N 316.316 -0.185 0 40 DBAB NC(=O)N(CCC(=O)O)C(=O)CNC(=O)/C=C/c1ccco1 2560891 BCFHWCIKUREZJQ-ONEGZZNKSA-N 309.278 -0.209 0 40 DBAB CCN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 5016868 MSHWVWOTWINGAP-UHFFFAOYSA-N 319.369 -0.148 0 40 DBAB O=C(C[C@@H]1NC(=O)NC1=O)NCc1cccnc1-n1cccn1 42496061 PZHXCBFPYIFBTK-JTQLQIEISA-N 314.305 -0.518 0 40 DBAB CC(C)CN(CC(N)=O)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 46060769 JFNACLWGANFSEF-GHMZBOCLSA-N 307.416 -0.216 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)[C@H](C)n2ccnc2)CC1 72269671 YXNNMXAEPXRCHN-UONOGXRCSA-N 310.398 -0.014 0 40 DBAB NC(=O)c1cc([C@H]2CCCN(CC(=O)N3CCOCC3)C2)n[nH]1 78900438 GFTVZZXKHPNBJU-NSHDSACASA-N 321.381 -0.453 0 40 DBAB CC1=C[C@@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@@]1(C)[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@H]21 104065751 XDDWCCDVUYVUIR-BUKSSZBRSA-N 300.314 -0.394 0 40 DBAB O=C(N[C@@H]1CC[C@H](O)[C@@H](N2CCOCC2)[C@@H]1O)c1ccccn1 257216519 CUWAGZLDSFFBKX-FAAHXZRKSA-N 321.377 -0.604 0 40 DBAB NC(=O)[C@H]1CN(c2ccncn2)CCN(C2CCOCC2)C1 257252378 JUPMBGIGDOASPX-GFCCVEGCSA-N 305.382 -0.121 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccccn3)C[C@H]2O)CC1 257309969 UDCVYEUMUIKLNG-HUUCEWRRSA-N 318.377 -0.569 0 40 DBAB COCC(=O)N1Cc2cccn2C[C@@H](OCC(=O)N(C)C)C1 575406565 YIPUOHBWCHVHNO-CYBMUJFWSA-N 309.366 -0.050 0 40 DBAB O=C1CC[C@@H](C(=O)NC[C@@H]2OCC(=O)N[C@@H]2c2ccccc2)N1 585285346 OLKGTHDVSAICNZ-SLEUVZQESA-N 317.345 -0.363 0 40 DBAB CO[C@H]1[C@@H](OC)[C@H](C)[C@H](COS(=O)(=O)O)O[C@H]1OC 1570005734 LZNLZLMVNMSUKB-SQQIUAQRSA-N 300.329 -0.157 0 40 DBAB O=C1NCCC[C@@H]1N1CCO[C@H](C(=O)N2CCSCC2)C1 1889098178 RLHLLRVNHJKBHJ-RYUDHWBXSA-N 313.423 -0.459 0 40 DBAB CC1(C)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21 4336853 LCCLUOXEZAHUNS-QRKAXHLRSA-N 307.310 -0.182 0 40 DBAB in-vitro COC(=O)/C=C/Cn1c(Cl)nc2c(=O)n(C)c(=O)n(C)c21 17117857 KPBKWRXFSMOTBQ-SNAWJCMRSA-N 312.713 -0.184 0 40 DBAB CC1=N[C@](C)(COC(=O)[C@]2(C)N[C@@](C)(CO)CO2)COC1=O 31793816 IVDWMMUHUNCHLW-MELADBBJSA-N 314.338 -0.607 0 40 DBAB in-vitro CN(CCO)CCOC(=S)NC[C@H]1CCS(=O)(=O)C1 40168432 STPGTNOZWFVFFJ-SNVBAGLBSA-N 310.441 -0.764 0 40 DBAB NC(=O)C(NC(=O)COc1cccc(C(F)(F)F)c1)C(N)=O 42788570 QQELJJZZNWDDHL-UHFFFAOYSA-N 319.239 -0.460 0 40 DBAB CCc1nn2c(=O)cc(CN3CCN(CCO)CC3)nc2s1 69925236 SMEKASCYQSXCBM-UHFFFAOYSA-N 323.422 -0.177 0 40 DBAB C[C@H](O)CN1CCN(C(=O)c2ccccc2-n2cnnn2)CC1 71871166 JJCNFEQWRMHOKC-LBPRGKRZSA-N 316.365 -0.199 0 40 DBAB O=C(NCCN1C(=O)CCC1=O)N1CCN(CC(F)F)CC1 113976155 OCFBENNFOXMKOM-UHFFFAOYSA-N 318.324 -0.272 0 40 DBAB CC1=CC(=O)N(CC(=O)NC[C@@H]2CN(CC(C)C)CCO2)C1=O 252501702 UIBALRTWIFISMR-CYBMUJFWSA-N 323.393 -0.226 0 40 DBAB COCC(=O)NC[C@]1(O)CN(Cc2ncccc2C)C[C@H]1O 257224892 FDVMZZJOHMRJAK-HIFRSBDPSA-N 309.366 -0.940 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@H](Oc2cnsn2)C1 675007707 JOQKPWRNXSAQKJ-VIFPVBQESA-N 307.335 -0.225 0 40 DBAB O=C(O)/C=C/C(=O)Nc1ccnc(NC(=O)/C=C/C(=O)O)n1 1679079 CQMPPDNKEPZEFB-ZPUQHVIOSA-N 306.234 -0.365 0 40 DBAB CCc1cnc2c(c1OC)c(=O)n(CC(=O)NC)c(=O)n2C 9571565 VCWUGQWQBJZVKZ-UHFFFAOYSA-N 306.322 -0.588 0 40 DBAB Cn1ccnc1SCC(=O)N1CCN(S(C)(=O)=O)CC1 12547499 KDCFFAYFNQGZIE-UHFFFAOYSA-N 318.424 -0.384 0 40 DBAB CC(=O)c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1 21500733 QVGGIKOTVXGKEZ-SNVBAGLBSA-N 314.319 -0.504 0 40 DBAB in-vitro O=C(CNS(=O)(=O)N1CCNCC1)NCc1ccccc1 40861806 IMIMKKFQPWVTFY-UHFFFAOYSA-N 312.395 -0.958 0 40 DBAB CCOC(=O)C1CCN(C(=O)CNC(=O)c2ccn(C)n2)CC1 96192349 UIZPLEVZALGQKY-UHFFFAOYSA-N 322.365 -0.048 0 40 DBAB COCCNC(=O)C[C@H]1OC[C@H]2CN(S(C)(=O)=O)CC[C@H]21 96208689 XFOSSWVIAVRWLS-IJLUTSLNSA-N 320.411 -0.564 0 40 DBAB COC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3F)C[C@H]21 238855062 QHMDDMYTFSEZRH-BRPSZJMVSA-N 317.342 -0.093 0 40 DBAB CNC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 21997657 UQEQNBGWJUJXLE-OTYXRUKQSA-N 311.338 -0.224 0 40 DBAB COC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)OC 34797453 CCKAUXJBOBDHLB-NWDGAFQWSA-N 308.334 -0.223 0 40 DBAB CCOc1ccc(Cl)c(C(=O)NC(C(N)=O)C(N)=O)n1 55982806 DXBCIWQAIXZFDI-UHFFFAOYSA-N 300.702 -0.797 0 40 DBAB Cc1cc(=O)c(O)c(CN2CCN(S(C)(=O)=O)CC2)o1 71282358 NANMEPDDWYMIIL-UHFFFAOYSA-N 302.352 -0.269 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 79479481 CAQCHAIWIDKXAP-MRVPVSSYSA-N 323.330 -0.867 0 40 DBAB Cc1nc(CN(C)[C@@H]2CCN(CC(=O)N3CCOCC3)C2)no1 95961623 UHPYKMHEVDMPTD-CYBMUJFWSA-N 323.397 -0.257 0 40 DBAB CS(=O)(=O)N1C[C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1 96081631 VYIAXUHWNLGPLE-VXGBXAGGSA-N 311.363 -0.547 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@H]3C(=O)NC(=O)[C@H]3C2)c(C)c1 521394710 OMKGBWJSDJVJMC-PHIMTYICSA-N 324.358 -0.103 0 40 DBAB CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 5378228 UUWWOXCPOVDEFW-UHFFFAOYSA-N 321.380 -0.270 0 40 DBAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CC[C@H](C(=O)O)C1 62118765 ORSSQZAKKPHCPR-VHSXEESVSA-N 304.368 -0.266 0 40 DBAB CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C3COC3)CCN21 253403368 PSXQJJGEGKDKPY-NSHDSACASA-N 303.428 -0.575 0 40 DBAB biogenic,in-vitro O=S(=O)(N1CCCC1)N1CC[C@@](O)(CN2CCOCC2)C1 257261929 LJIYAKVQTCZMAK-CYBMUJFWSA-N 319.427 -0.904 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)/C=C/c2ccccc2)C[C@H]1O 257344122 ZVUYNRMHDBNDDU-WUOSCTTQSA-N 310.375 -0.179 0 40 DBAB NC(=O)C[C@]1(O)COCCN(Cc2ccc3c(c2)OCCO3)C1 585280344 FUPMRLQSKCAQFK-MRXNPFEDSA-N 322.361 -0.104 0 40 DBAB C[C@H](C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 492317 JIGHSJGKWDHDKE-SECBINFHSA-N 306.374 -0.232 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCC(=O)N(C)Cc1cnn(C)c1)CC2 72268003 JLHJTRWSKSEWFU-ZDUSSCGKSA-N 317.397 -0.117 0 40 DBAB COC(=O)[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C1CC1 72305452 FUBCWWJEVDEDPW-GHMZBOCLSA-N 318.395 -0.274 0 40 DBAB O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cncnc1)C1CCOCC1 72321602 OCPREUZLGLIQJK-AAVRWANBSA-N 307.350 -0.403 0 40 DBAB biogenic,in-vitro CCCc1cc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)no1 257228724 FUYXDJMGNPLCHU-GHMZBOCLSA-N 317.367 -0.638 0 40 DBAB C[C@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC(N)=O 6787955 YVBLZWWBYRXOGQ-ZETCQYMHSA-N 311.269 -0.318 0 40 DBAB CN1C(=O)[C@@]2(N=C(N)NC(N3CCOCC3)=N2)c2ccccc21 19330821 WGPBDFZPEMUBCT-OAHLLOKOSA-N 314.349 -0.578 0 40 DBAB Cc1c(C(=O)N2CCNC(=O)C2)sc2ncn(C)c(=O)c12 23420543 IBUGZXWFSKMVLV-UHFFFAOYSA-N 306.347 -0.125 0 40 DBAB C[C@@H](C(=O)N[C@@H]1CCCN(c2ncccn2)C1)S(C)(=O)=O 40553777 UEGGCGZLSQBNTB-WDEREUQCSA-N 312.395 -0.005 0 40 DBAB CN(C)S(=O)(=O)NCCNC(=O)Cc1cccc(F)c1 58213995 NHIAFVVWMPKMEH-UHFFFAOYSA-N 303.359 -0.120 0 40 DBAB Cn1ccnc1CNC(=O)[C@@H]1CN(c2cncnc2)CCO1 72366506 SPTCHRCTWMWGOK-LBPRGKRZSA-N 302.338 -0.268 0 40 DBAB COc1ccccc1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O 93091688 XRGICMHVZMBXKZ-ZETCQYMHSA-N 303.292 -0.099 0 40 DBAB O=C(c1cnccn1)N1CCn2c(Cn3cncn3)cnc2C1 96087574 KFYYAHUIIOAQRT-UHFFFAOYSA-N 310.321 -0.031 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CC(=O)N2CCCC2)C1 96218478 CTKWWUBIRQJWLK-YPMHNXCESA-N 302.396 -0.093 0 40 DBAB O=C(O)CCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257241695 HZEHETRDMUSFNO-CMPLNLGQSA-N 318.333 -0.044 0 40 DBAB Cc1nc(C)n(CCC(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)n1 257291483 QHCXMYKYWYJJDN-ZDUSSCGKSA-N 322.413 -0.484 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1cc[nH]n1)C[C@H]2N(C)C 1565550244 VQKQSCOBDBKHLG-IUODEOHRSA-N 321.381 -0.729 0 40 DBAB CN1C[C@@]2(COCCN(C(=O)C3(F)CCC3)C2)OCC1=O 1614933900 KLARBMDPOZGXIH-CYBMUJFWSA-N 300.330 -0.035 0 40 DBAB CC(=O)N[C@H]1[C@@H](OC2CCCCC2)O[C@@H](CO)[C@@H](O)[C@@H]1O 3898912 FDLAXPMYQUZWTM-MRTXSQPYSA-N 303.355 -0.721 0 40 DBAB COCCNS(=O)(=O)c1c(C)nc2sccn2c1=O 6859763 HYUQIDNOGYCKCZ-UHFFFAOYSA-N 303.365 -0.011 0 40 DBAB CSCC[C@H]1NC(=O)N(CC(=O)N2CCO[C@@H](C)C2)C1=O 25808848 HPJYCGBSEJOSCH-VHSXEESVSA-N 315.395 -0.093 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)Cn1cccn1 31398070 QEBABTPXYKLWSQ-VIFPVBQESA-N 305.338 -0.294 0 40 DBAB CC(C)(CNC(=O)CN1CC(n2cccn2)C1)N1CCOCC1 71878991 SYHYBVKTGYMXQN-UHFFFAOYSA-N 321.425 -0.033 0 40 DBAB Cn1nc2c(cc1=O)CN(CC(=O)Nc1nncs1)CC2 72302438 KIOONLICVWAIPK-UHFFFAOYSA-N 306.351 -0.371 0 40 DBAB CC(=O)N1CCN(C[C@]2(O)CCN(C(=O)C3CCC3)C2)CC1 257264049 LSROJFQHVOOSNG-MRXNPFEDSA-N 309.410 -0.086 0 40 DBAB CNC(=O)C[C@]1(COC)CN(C(=O)Cn2cc(C)cn2)CCO1 585277676 OICWHRBRPPETHW-OAHLLOKOSA-N 324.381 -0.428 0 40 DBAB Cn1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O 4033785 UNCPQGJJDZWQEE-UHFFFAOYSA-N 304.306 -0.371 0 40 DBAB CCOC(=O)CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C 4138857 QXHPOMKHANEQJI-UHFFFAOYSA-N 324.362 -0.009 0 40 DBAB CNC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 21997646 UQEQNBGWJUJXLE-XPTSAGLGSA-N 311.338 -0.224 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cnnn2)cc1 28284295 HATYGQSTEVICKD-SNVBAGLBSA-N 307.335 -0.421 0 40 DBAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NC[C@@H](C)O)c1 40283278 SKBCUVSUCGNIHT-MRVPVSSYSA-N 304.310 -0.594 0 40 DBAB CCOCCn1c(N)c(C(=O)c2nccn2C)c(=O)[nH]c1=O 95455147 FJXHRMSVSYPHBI-UHFFFAOYSA-N 307.310 -0.880 0 40 DBAB O=C1CN(C(=O)CN2CCO[C@@H](c3nccs3)C2)CCN1 97199703 WXIHWKIBFAFRME-SNVBAGLBSA-N 310.379 -0.525 0 40 DBAB CC1=C(C)[C@@H]2[C@@H]3[C@@H]([C@H]1[C@H]1C(=O)NC(=O)[C@@H]12)[C@H]1C(=O)NC(=O)[C@H]31 104264953 IEZZDHSXRYIFCZ-FHGDJGRYSA-N 300.314 -0.394 0 40 DBAB O=C(C1CCCCC1)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1 217344772 XSFOJYZWQALWTO-CHWSQXEVSA-N 319.423 -0.064 0 40 DBAB O=C1CCC(C(=O)NCCn2cnc3ccsc3c2=O)=NN1 225773060 DHTXVEAYPWKMQE-UHFFFAOYSA-N 319.346 -0.160 0 40 DBAB Cn1cncc1CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1 257255308 KGZOZKQOXCMKAY-CHWSQXEVSA-N 302.338 -0.815 0 40 DBAB Cn1cncc1CN1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257329036 XICQYQXUINTIKS-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)c2c(C)noc2C)C1 408028492 SFNZAEKJXNUGJB-IUCAKERBSA-N 303.340 -0.445 0 40 DBAB Cn1nc(N2CCN(c3ncnc4n[nH]cc34)CC2)ccc1=O 2086988596 MQNRZNBOBBXPOA-UHFFFAOYSA-N 312.337 -0.227 0 40 DBAB COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O 4318066 YXMDHARMOVGLAN-QMMMGPOBSA-N 311.342 -0.748 0 40 DBAB Cn1cccc1C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1 4564268 FRWCEBIFWHNQOK-VIFPVBQESA-N 300.336 -0.515 0 40 DBAB CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O 8624271 JXVFLYMABZLTSU-JULQROHOSA-N 317.386 -0.902 0 40 DBAB biogenic,in-vitro O=S(=O)(NCCNc1ccc2nnnn2n1)c1ccccc1 12763731 AOHUOYWDDJUBBL-UHFFFAOYSA-N 319.350 -0.090 0 40 DBAB CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(C)(=O)=O 22606572 KQFOYTNQBQZODF-UHFFFAOYSA-N 321.380 -0.836 0 40 DBAB CNC(=O)CN1CCC(Nc2ncnc3c2cnn3C)CC1 25579911 XRUOEQUNISIMTR-UHFFFAOYSA-N 303.370 -0.014 0 40 DBAB NC(=O)C(NC(=O)N[C@H]1CCc2cc(Cl)ccc21)C(N)=O 56940264 RHLYHURZDJSTFE-VIFPVBQESA-N 310.741 -0.034 0 40 DBAB CN(C)C(=O)CN1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 71283167 GEEAPLINQLHLHB-VXGBXAGGSA-N 311.382 -0.424 0 40 DBAB O=C(CN1C(=O)CCC1=O)N1CCC[C@H](Oc2ccncn2)C1 575604958 JFOOZGULFZDKOM-NSHDSACASA-N 318.333 -0.005 0 40 DBAB O=C(NC[C@@]1(OCCO)CCOC1)C(=O)Nc1ccccc1 658415306 VJLOLDBCOOUZSC-HNNXBMFYSA-N 308.334 -0.091 0 40 DBAB Cc1nc2ncnn2c(N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)c1C 866164720 XDFJNVGGWZOHGA-AOOOYVTPSA-N 300.322 -0.208 0 40 DBAB O=c1[nH]nc(SCn2nnc3ccccc3c2=O)c(=O)[nH]1 3225638 XILOROJOPGKKQC-UHFFFAOYSA-N 304.291 -0.687 0 40 DBAB O=C([C@H]1CCCN(c2ccc3nnnn3n2)C1)N1CCOCC1 14141041 RMWOZHZTXABRJY-NSHDSACASA-N 317.353 -0.406 0 40 DBAB Cn1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)cc1=O 25272607 FQTWNIBKUSFSJI-UHFFFAOYSA-N 321.358 -0.037 0 40 DBAB Cn1c(=O)ccn(CC(=O)Nc2nnc(C(F)(F)F)[nH]2)c1=O 30869795 SYEWQJHRQGLQHA-UHFFFAOYSA-N 318.215 -0.677 0 40 DBAB CS(=O)(=O)NCCC(=O)NCc1nnc2n1CCCCC2 42483167 VXASSNZGFNNZEX-UHFFFAOYSA-N 315.399 -0.440 0 40 DBAB Cc1ccc(C(C)C)c(OCC(=O)NC(C(N)=O)C(N)=O)c1 42788549 WDZPPGLGSFBQEB-UHFFFAOYSA-N 307.350 -0.047 0 40 DBAB Cn1nnc(-c2ccc(NC(=O)C(=O)NC(C)(C)CO)cc2)n1 49545577 ZLWNKNJFPRSBLX-UHFFFAOYSA-N 318.337 -0.297 0 40 DBAB Cc1cc(O[C@H](C)C(=O)NC(C(N)=O)C(N)=O)ccc1Cl 51348773 XRFXQQBSWQPFNS-SSDOTTSWSA-N 313.741 -0.129 0 40 DBAB CC(=O)N1CCN(C(=O)[C@@H](C)N[C@H](C)Cn2cccn2)CC1 69437142 PHJOVDNCWVMAIN-CHWSQXEVSA-N 307.398 -0.060 0 40 DBAB O=S(=O)(C1CC1)N1CCc2ncc(Cn3cncn3)n2CC1 96197012 HIHKSDNZLVUNCH-UHFFFAOYSA-N 322.394 -0.127 0 40 DBAB CN(C)c1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C2)nn1 225442870 AEHMYLYSSAJXDN-MNOVXSKESA-N 319.365 -0.199 0 40 DBAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)NC(C)C)C2 604381888 TVQBMSBGTPYLRJ-CYBMUJFWSA-N 310.398 -0.278 0 40 DBAB biogenic,in-vitro CCc1nnc(N2CCN3CCOC[C@]3(CO)C2)nc1CC 1548467444 VBGGMMXGEZACAY-OAHLLOKOSA-N 307.398 -0.120 0 40 DBAB O=C(NCCO)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4374448 KESCVXIGCPVZOA-SNVBAGLBSA-N 321.333 -0.145 0 40 DBAB Nc1ncnc2c1c(Cl)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4830568 WUHZZVWKGCJQHU-POYYFJLXSA-N 300.702 -0.722 0 40 DBAB NC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)C(N)=O 29316850 ZEHSIQZREYQFQA-UHFFFAOYSA-N 318.255 -0.156 0 40 DBAB CS(=O)(=O)NCCn1ncc2c(N3CCCC3)ncnc21 35598415 POBKAIVUYWTIGJ-UHFFFAOYSA-N 310.383 -0.024 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCN(Cc2ccco2)CC1 44896228 JWSQYTGXHBMKQJ-UHFFFAOYSA-N 315.395 -0.026 0 40 DBAB CN(CC(=O)N1CCC(C(N)=O)CC1)c1ncnc2[nH]cnc12 47403031 BIBAVWYMGSDFIG-UHFFFAOYSA-N 317.353 -0.487 0 40 DBAB Cn1ccnc1CN1CCO[C@](C)(C(=O)N2CCOCC2)C1 72379694 YODMKOFDBPFZSF-HNNXBMFYSA-N 308.382 -0.130 0 40 DBAB [N-]=[N+]=N[C@H](O)COCCOCCOCCOCCOCCO 238791477 USGUECXIVZYPBM-GFCCVEGCSA-N 323.346 -0.310 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cccn2C)C1 257293577 QQEMSMWBDUSROT-GFCCVEGCSA-N 306.366 -0.308 0 40 DBAB Cc1c[nH]c([C@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)n1 257337186 YRTZXZJDAGGDGU-LLVKDONJSA-N 316.383 -0.332 0 40 DBAB C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ncnn1C 332274932 CZNMRJZIOMSYQU-DTWKUNHWSA-N 302.356 -0.728 0 40 DBAB C[C@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ncnn1C 332274936 CZNMRJZIOMSYQU-RKDXNWHRSA-N 302.356 -0.728 0 40 DBAB O=C(O)CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O 2330059 BVVRMXQJLPDKAO-UHFFFAOYSA-N 305.290 -0.329 0 40 DBAB COc1cccc(NC(=O)/C=c2\[nH]c(=O)/c(=C\C(=O)O)s2)c1 5242799 VRXPFKSIWIDHPY-QXZILWSFSA-N 320.326 -0.271 0 40 DBAB O=C1CN(C(=O)CN2CCN(Cc3ccccn3)CC2)CCN1 24242234 IECNORQERWEEGG-UHFFFAOYSA-N 317.393 -0.842 0 40 DBAB CC(=O)NCC(=O)N1CC[C@@H](Oc2ccc(N(C)C)nn2)C1 225447427 DUEGBSGLGZEXSN-LLVKDONJSA-N 307.354 -0.342 0 40 DBAB CCOc1ccc2nnc(CNC(=O)c3ccc(=O)[nH]n3)n2n1 253395305 BTNNBHZVCDWWOD-UHFFFAOYSA-N 315.293 -0.464 0 40 DBAB Cc1cn(C)c([C@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 257276627 NUNPJWXHYNLXEB-SNVBAGLBSA-N 316.383 -0.822 0 40 DBAB CN1C(=O)c2ccccc2[C@H]1CNC(=O)[C@H]1CCS(=O)(=O)N1 529997402 YSZSDNCZKFCVEI-VXGBXAGGSA-N 323.374 -0.379 0 40 DBAB COc1cccc(OC)c1C(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O 585285179 MZUKXFGHTBFDBN-RULNRJAQSA-N 311.334 -0.198 0 40 DBAB CS(=O)(=O)N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 12113671 CNZSTYHWCOZUAC-UHFFFAOYSA-N 312.395 -0.270 0 40 DBAB COCCn1c(N)c(C(=O)CN2CCC[C@H](C)C2)c(=O)[nH]c1=O 22057267 DIFRDWAWXGQQBU-JTQLQIEISA-N 324.381 -0.320 0 40 DBAB NC(=O)c1cccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 40520294 OFEYVTSLMHIEOX-SNVBAGLBSA-N 312.347 -0.532 0 40 DBAB CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCO[C@H](C(=O)O)C1 43701223 CAMZCGLLGVHZHS-UWVGGRQHSA-N 320.367 -0.888 0 40 DBAB CCN1CCN(CCNC(=O)N[C@H](C)c2nncn2C)CC1 89977330 CXZDFJUGCBIASC-GFCCVEGCSA-N 309.418 -0.187 0 40 DBAB Cn1ncc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(N)=O 101618045 WTDDCBZDVCZMNA-YIKMNZTOSA-N 304.306 -0.020 0 40 DBAB O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCOCC1 105055371 OPQPMVOMQCIOLA-NDBYEHHHSA-N 310.350 -0.521 0 40 DBAB CN1CCN(S(=O)(=O)c2cccc(F)c2)C[C@@H](C(N)=O)C1 257255688 KIMJDIJNZQHIAT-JTQLQIEISA-N 315.370 -0.137 0 40 DBAB Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1 257329568 XKMSXXTWJFSAGF-HUUCEWRRSA-N 321.425 -0.612 0 40 DBAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565543520 LXXLALIHWALMHV-QCPCCJPKSA-N 308.378 -0.025 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)Cn1cccn1 31398074 QEBABTPXYKLWSQ-SECBINFHSA-N 305.338 -0.294 0 40 DBAB Cc1ccc(C(=O)NC2CCN(CC(=O)NC(N)=O)CC2)o1 51097762 YWNZXSUHWKFELC-UHFFFAOYSA-N 308.338 -0.023 0 40 DBAB CS(=O)(=O)CCN1CCC[C@@H](C(=O)N2CCOCC2)C1 54994395 CJVPFXWIWVJTNZ-GFCCVEGCSA-N 304.412 -0.398 0 40 DBAB CCCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C 62720569 GVNPVLAPNKBLRT-UHFFFAOYSA-N 306.370 -0.747 0 40 DBAB CCn1ccnc1CN1CCN(CC(=O)NCCOC)CC1 65623884 BBEJVBSLXHEYHJ-UHFFFAOYSA-N 309.414 -0.217 0 40 DBAB C[C@@H]1CN(CCn2cncn2)CCN1c1ccc2nncn2n1 69462995 DDHHSTKPDLGESR-GFCCVEGCSA-N 313.369 -0.074 0 40 DBAB Cc1cc(=O)c(O)c(CN2CCN(S(C)(=O)=O)CC2)n1C 79494912 BOKRMYDQNXWOFG-UHFFFAOYSA-N 315.395 -0.523 0 40 DBAB Cn1cc(C(=O)NC[C@@]2(O)CCCN(c3ncccn3)C2)cn1 257295254 QXPPAZRHZYSNIA-HNNXBMFYSA-N 316.365 -0.029 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)nc2C)CCN1C(C)C 257305824 SRRVITJOTCOBLN-CYBMUJFWSA-N 322.413 -0.438 0 40 DBAB Cn1c(=O)c2c(ncn2CCC(=N)N2CCOCC2)n(C)c1=O 91745 SJBFNXQSOAGOPH-UHFFFAOYSA-N 320.353 -0.867 0 40 DBAB O=C1CCCc2[nH]c(=O)c(C(=O)N[C@H]3CCS(=O)(=O)C3)cc21 44089212 WEMNDWBQFPDRMX-QMMMGPOBSA-N 324.358 -0.189 0 40 DBAB Cn1ccnc1CNC(=O)[C@H]1CN(c2ncccn2)CCO1 72352813 LGQANEODWAMEDO-LLVKDONJSA-N 302.338 -0.268 0 40 DBAB CS(=O)(=O)NC1CCN(C(=O)NCCN2CCCC2)CC1 89486651 WXRGIPXJTAZSEI-UHFFFAOYSA-N 318.443 -0.195 0 40 DBAB CCC(=O)Nc1nnc(S(=O)(=O)NCCN(C)C)s1 224951670 BWRIWXDHKSPCHH-UHFFFAOYSA-N 307.401 -0.274 0 40 DBAB CN(C)C(=O)COc1ccc(S(=O)(=O)NCCCO)cc1 226687149 YEZCXWQZUMSKFR-UHFFFAOYSA-N 316.379 -0.186 0 40 DBAB COc1cc(OC)nc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889090348 KRLLYNVOBGYZDG-JTQLQIEISA-N 308.338 -0.022 0 40 DBAB Cn1c(NC(=O)CSC2=NCCS2)cc(=O)n(C)c1=O 1286995 HNIRWFZMFHFAPT-UHFFFAOYSA-N 314.392 -0.142 0 40 DBAB CC(=O)O[C@H]1[C@@H](CO)O[C@H](n2ccc3c(N)ncnc32)[C@@H]1O 4830500 HKUCDCWIFKPUSO-DNJQJEMRSA-N 308.294 -0.804 0 40 DBAB Nc1ncnc2cc3ncn([C@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O)c3cc12 5389692 BNBAMUAXOTVAHC-OPDFLTKYSA-N 317.305 -0.827 0 40 DBAB O=C(N[C@H]1CCCCNC1=O)c1cnc2n(c1=O)CCS2 40521633 PESLWPRFMNBVFV-VIFPVBQESA-N 308.363 -0.253 0 40 DBAB CC(C)[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCN(C)CC1 42580509 KCROZMWMLSWQKY-AWEZNQCLSA-N 323.441 -0.017 0 40 DBAB C[C@@H]1CN(CCNS(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1 44937151 MZLKLHYGNZVRLQ-GHMZBOCLSA-N 302.400 -0.192 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)Cn2nc(O)c3ccccc3c2=O)C1 53891036 WIGAEXSJWUPBQO-SECBINFHSA-N 316.317 -0.564 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N[C@H](C)c2nncn2C)CC1 65439676 LJWWFXPEHMSWFS-LLVKDONJSA-N 323.401 -0.661 0 40 DBAB CCc1n[nH]c([C@@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)n1 89289782 NGEXKYIBXLDROY-JTQLQIEISA-N 318.337 -0.326 0 40 DBAB CN(C)C(=O)NCc1ncn2c1CN(S(C)(=O)=O)CCC2 96259454 BUXSMFDFQOYEGK-UHFFFAOYSA-N 315.399 -0.180 0 40 DBAB CC[C@@H]1CN(C(=O)[C@H](C)S(C)(=O)=O)C[C@@H]1N1CCOCC1 107354746 IZDAUWBHNLRIOJ-XQQFMLRXSA-N 318.439 -0.011 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cnn3cccnc23)C1 257322433 WFYOBCCEOIGKGS-NSHDSACASA-N 316.365 -0.521 0 40 DBAB O=C(O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 9428907 NDDABTAVUZYSSP-VIFPVBQESA-N 319.360 -0.150 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@H](C(=O)O)C2)C1 37436183 XPTTUBRVNNQPBO-MNOVXSKESA-N 318.395 -0.019 0 40 DBAB NC(=O)C(NC(=O)N[C@H]1CCC[C@@H]1Oc1ccccc1)C(N)=O 72281534 YCLMJVMRUICVPJ-QWRGUYRKSA-N 320.349 -0.375 0 40 DBAB CNC(=O)[C@@]1(C)CN(C(=O)Cn2cc(Cl)cn2)CCO1 257311021 UHPPAHRAYCJOLH-GFCCVEGCSA-N 300.746 -0.100 0 40 DBAB Nc1nc2c(nc(Br)n2COCCO)c(=O)[nH]1 2572841 GBMIHDMGBMQYBU-UHFFFAOYSA-N 304.104 -0.569 0 40 DBAB Cn1c(=O)c2c(ncn2Cn2nnc3ccccc32)n(C)c1=O 9975049 XULJFYHASXBAFL-UHFFFAOYSA-N 311.305 -0.316 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)N3C[C@H](C)O[C@@H](C)C3)cnc21 13531556 PUPXBENOWUVHGU-UWVGGRQHSA-N 320.353 -0.356 0 40 DBAB Cn1c(CN2CCC[C@H]2Cn2cccn2)cc(=O)n(C)c1=O 70039399 RUXUPUNYRAAODN-LBPRGKRZSA-N 303.366 -0.055 0 40 DBAB Cn1cc(N2CCN(S(=O)(=O)[C@@H]3CCOC3)CC2)cn1 72718243 GXIKBCDVPDVVNW-GFCCVEGCSA-N 300.384 -0.339 0 40 DBAB CCN(C(=O)NCCN1CCOCC1)[C@H](C)CS(C)(=O)=O 75611125 RRMIAHOBQTYWQO-GFCCVEGCSA-N 321.443 -0.217 0 40 DBAB Cc1noc(CC(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)n1 1565550445 DAOXYQBDFGXKFZ-VIFPVBQESA-N 308.338 -0.183 0 40 DBAB Cn1cc(N2CCC(NC(=O)CC3CC3)CC2)c(=O)n(C)c1=O 1888952145 XKQZZEROFDUXKA-UHFFFAOYSA-N 320.393 -0.031 0 40 DBAB Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)CNCC(=O)O)cc1 16839682 DBUDRTLGWDAOGX-NSHDSACASA-N 316.379 -0.349 0 40 DBAB CC[C@H](C)[C@@H](C[C@H](O)CC(=O)O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 35464763 ZTBNLEYFQBESKP-FQEZBEIASA-N 322.354 -0.918 0 40 DBAB biogenic,in-vitro CCC1(CC)NC(=O)N(Cc2cc(=O)n(C)c(=O)n2C)C1=O 40477968 NDVGUISSFDBSFL-UHFFFAOYSA-N 308.338 -0.305 0 40 DBAB NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCCNC2=O)c1 42479213 RYOOGXFOPFMQKP-NSHDSACASA-N 311.363 -0.268 0 40 DBAB C[C@H]1CCCC[C@@H]1OCCNC(=O)NC(C(N)=O)C(N)=O 48448125 IGCRXNARLWHCAN-IUCAKERBSA-N 300.359 -0.780 0 40 DBAB COCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1 96259700 DXAQYNXNODYRAF-UHFFFAOYSA-N 309.370 -0.511 0 40 DBAB CC(=O)N[C@H]1CCCN(c2ncnc3c2cnn3CCO)C1 97199792 PZMOBYXEGLLMNP-NSHDSACASA-N 304.354 -0.077 0 40 DBAB Cc1nc(N2CCN3CCOC[C@]3(CO)C2)c2cnn(C)c2n1 1548524697 JLMITLQNSARDFO-OAHLLOKOSA-N 318.381 -0.445 0 40 DBAB CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)O1 1565549104 PXQZIMMAEZGWGT-DOMZBBRYSA-N 323.397 -0.233 0 40 DBAB Cc1ccc2nc(N3CCN(CCO)CC3)c(C=O)c(=O)n2c1 33373457 KJJIAJLWPZOWIK-UHFFFAOYSA-N 316.361 -0.070 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)NC[C@H]2CCOC2)n(C)c1 41370598 WGBTUTGDPWWNJE-SECBINFHSA-N 301.368 -0.301 0 40 DBAB C[C@@H](COc1ccccc1F)NC(=O)NC(C(N)=O)C(N)=O 56855495 UENBKUSNZHPHQX-ZETCQYMHSA-N 312.301 -0.769 0 40 DBAB C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C1 62913949 CPAQRILIAFMWJM-MFKMUULPSA-N 318.395 -0.019 0 40 DBAB Cn1ccnc1CN1CCN(CCCS(C)(=O)=O)CC1 71879122 IJPJWLPQGBCSLN-UHFFFAOYSA-N 300.428 -0.028 0 40 DBAB CS(=O)(=O)N1CCO[C@H](c2cncc(CCC(=O)O)n2)C1 72383100 LEYZLOYZGXXZCO-NSHDSACASA-N 315.351 -0.173 0 40 DBAB OC[C@H]1S[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 75629689 RXWGJLGIKBAPBK-MBJXGIAVSA-N 300.376 -0.238 0 40 DBAB Cc1nc(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)no1 100816959 JDSPNTYELOFARO-UHFFFAOYSA-N 308.323 -0.056 0 40 DBAB Cn1cccc1C(=O)N[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257223892 DZJRVYHUOSFGDK-JTNHKYCSSA-N 306.366 -0.921 0 40 DBAB O=C(C1CN(c2cc(-n3cccn3)ncn2)C1)N1CCOCC1 390826746 BMXKNMCSUQJNEQ-UHFFFAOYSA-N 314.349 -0.043 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2Cc1ccccc1 2308293 OOOLOXBXSDTFKL-UHFFFAOYSA-N 315.333 -0.124 0 40 DBAB C[C@@H](Cn1cccn1)NC(=O)Cn1cnc2c(cnn2C)c1=O 24804538 SHQWQQCTWLAWBS-JTQLQIEISA-N 315.337 -0.469 0 40 DBAB Cc1cc(=O)n(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cn1 36703785 IPJQJQFMAGIQDB-UHFFFAOYSA-N 322.346 -0.162 0 40 DBAB CN1CCO[C@H](C(=O)N2CCN(CC3CCOCC3)CC2)C1 81421032 AISNFHWXORZRAL-HNNXBMFYSA-N 311.426 -0.112 0 40 DBAB Cn1nc(C(=O)N2CCN(C[C@@H](O)C3CC3)CC2)ccc1=O 85436566 RURAEARKMGHIRP-CYBMUJFWSA-N 306.366 -0.691 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(Cc3cccnc3)C[C@H]21 107252911 WJIKPRUJCULTGA-ZIAGYGMSSA-N 318.377 -0.419 0 40 DBAB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(CO)CO 218134785 VNKMRQMIRYSZKM-NWDGAFQWSA-N 300.332 -0.103 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)Cc2ccccc2F)C[C@H]1O 257206104 BBWAUSZMJSKDPE-GDBMZVCRSA-N 324.352 -0.171 0 40 DBAB Cn1c(N2CCC[C@H](NC(=O)C3CC3)C2)cc(=O)n(C)c1=O 1888844613 OIKMYEBFKZURSL-NSHDSACASA-N 306.366 -0.421 0 40 DBAB O=C1C[C@H]2OCC=C3CN4CC[C@]5(C(=O)O)[C@H](N1)[C@@H]2[C@@H]3C[C@@H]45 4962958 VDTLYVMJJHDZCX-JBPDEKLESA-N 304.346 -0.005 0 40 DBAB in-vitro Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(=O)O 5251870 STBVNJPTGORCJB-UHFFFAOYSA-N 305.294 -0.612 0 40 DBAB CCNC(=O)NC(=O)CN1CCN(C(=O)N(CC)CC)CC1 29915446 LZEAGMVYNXKJCQ-UHFFFAOYSA-N 313.402 -0.089 0 40 DBAB Cn1c(CN2CCN(c3nccs3)CC2)cc(=O)n(C)c1=O 65608513 REEKETSQQPAIQQ-UHFFFAOYSA-N 321.406 -0.137 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@@H](C2OCCO2)C1 69451277 JCVVIPDAKNNSLY-LLVKDONJSA-N 306.384 -0.352 0 40 DBAB CC(=O)N[C@@H](C)C(=O)N1CCCN(CC(=O)N2CCCC2)CC1 73705299 PXYOYCVFPBDFIL-ZDUSSCGKSA-N 324.425 -0.332 0 40 DBAB O=C(NCCN1C(=O)CCC1=O)c1nc2ccccc2c(=O)[nH]1 75138394 YLOBCVOYBZWQMU-UHFFFAOYSA-N 314.301 -0.198 0 40 DBAB CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O 77264856 QYDZLDCLDUNLER-UPJWGTAASA-N 300.403 -0.836 0 40 DBAB biogenic,in-vitro CN(Cc1ccccc1)S(=O)(=O)N[C@H]1CCC(=O)NC1=O 89756262 PXQZSVCMAXWMLN-NSHDSACASA-N 311.363 -0.242 0 40 DBAB CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnnc1)CCO2 96049916 ZBAWEYRAVIEMDY-HNNXBMFYSA-N 320.349 -0.434 0 40 DBAB CS(=O)(=O)c1cnc(N2CCC[C@H](C(=O)O)C2)nc1O 96516166 HPWGLJNIZYQQCE-ZETCQYMHSA-N 301.324 -0.113 0 40 DBAB COCc1c(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)noc1C 257204014 ASRIOIQCCIOFPM-QWRGUYRKSA-N 309.322 -0.141 0 40 DBAB CCN1CCN(S(=O)(=O)C2=NN=C(C(=O)OC)C2)CC1 1775968202 MYEAQQLOMWSLQN-UHFFFAOYSA-N 302.356 -0.715 0 40 DBAB COCCCN1CCO[C@H]2CN(C(=O)c3cn(C)cn3)C[C@@H]21 2056224320 WXRFIPPUWDUPHN-KBPBESRZSA-N 308.382 -0.018 0 40 DBAB CC(=O)O[C@H]1CO[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14584247 MJOQJPYNENPSSS-QNWHQSFQSA-N 318.278 -0.299 0 40 DBAB CN(C(=O)c1cccc(-n2cnnn2)c1)[C@@H]1CCS(=O)(=O)C1 31611612 DEQHTSIVDJPRJQ-GFCCVEGCSA-N 321.362 -0.079 0 40 DBAB CC(C)CNc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1 43163802 JPFWZGMCLBMEAU-LPEHRKFASA-N 323.353 -0.172 0 40 DBAB Cc1nn(CCO)cc1CN1CCN[C@@H](C(=O)N2CCCC2)C1 72120831 JIDSYEUXTYMKSP-OAHLLOKOSA-N 321.425 -0.420 0 40 DBAB CS(=O)(=O)NCc1cn2c(n1)CN(C(=O)c1ccc[nH]1)CC2 96068016 IAIQQSUVLRNDAG-UHFFFAOYSA-N 323.378 -0.084 0 40 DBAB CN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2 107263942 VWMLCTLKHLXNNL-RWMBFGLXSA-N 323.372 -0.113 0 40 DBAB Cc1nc(C)c(CC(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)c(O)n1 257297465 RHIQYSQYTDMYTJ-MNOVXSKESA-N 321.381 -0.465 0 40 DBAB C[C@]1(NNc2ccc(C(=O)O)cc2)CS(=O)(=O)C[C@@H]1O 575421005 LXUPUBJHLLZJKO-JQWIXIFHSA-N 300.336 -0.151 0 40 DBAB CCOc1ncccc1C(=O)N(C)C[C@@H]1COC[C@@H](O)[C@H]1O 643551271 ULUGDARYXULOKU-RTXFEEFZSA-N 310.350 -0.080 0 40 DBAB CN1C(=O)C[C@H](N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O 127739 HJGDEHOGKDNHRY-LBPRGKRZSA-N 322.409 -0.451 0 40 DBAB C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3427280 IJTJYKXGDZXOBI-ZETCQYMHSA-N 308.294 -0.676 0 40 DBAB CS(=O)(=O)N1CCN(c2cc(=O)n3ccccc3n2)CC1 10998140 SIXXDGBBCUIHED-UHFFFAOYSA-N 308.363 -0.224 0 40 DBAB CN1N=C(C(=O)NCCc2nnc3ccccn23)CCC1=O 25550859 YVBBVKXDZITXFH-UHFFFAOYSA-N 300.322 -0.004 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)n1 69626615 GZJFDJVBTPLRBV-LLVKDONJSA-N 319.365 -0.198 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCCCS(=O)(=O)N(C)C)CC2 72268007 ROYBGRROPXLJDE-NSHDSACASA-N 301.416 -0.228 0 40 DBAB COC(=O)C12[C@H]3C(=O)C[C@H]4[C@H]3[C@H]3[C@@H]1C(=O)C[C@H]3C42C(=O)OC 104287131 RLINYGBGHUKBFD-XYOBFVQBSA-N 304.298 -0.011 0 40 DBAB COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(N)(=O)=O 143508395 PKRVNZBYNHOGDO-UHFFFAOYSA-N 322.364 -0.830 0 40 DBAB Cn1c2c(ccc1=O)C[C@@H](NC(=O)CCS(C)(=O)=O)CC2 1565547929 UBQCTMVXZWGPHG-NSHDSACASA-N 312.391 -0.207 0 40 DBAB CCNS(=O)(=O)c1ccc(C(=O)NCCNC(C)=O)cc1 8312441 RNLFZWRJOBVVMR-UHFFFAOYSA-N 313.379 -0.149 0 40 DBAB O=C(O)CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O 13541489 DYADNVDBGRYTHF-JTQLQIEISA-N 308.290 -0.149 0 40 DBAB Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCOCC3)n2)n1 40266532 VODKLFFPDPRWSJ-UHFFFAOYSA-N 317.349 -0.095 0 40 DBAB CC(=O)N1CCCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 40488047 IHUXMBKNFFJQOZ-TXEJJXNPSA-N 319.427 -0.105 0 40 DBAB CNS(=O)(=O)c1ccc(C(=O)NCCCn2cncn2)o1 40555039 ILVGLLLUKWONSC-UHFFFAOYSA-N 313.339 -0.401 0 40 DBAB C[C@@]1(C(=O)O)CCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 62913522 DCZDTUDCDWVTAX-JOYOIKCWSA-N 304.368 -0.266 0 40 DBAB CN(C)CCCNC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21 101439725 QKHGSOFIIALPJL-CYBMUJFWSA-N 318.377 -0.112 0 40 DBAB Cn1ncc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(N)=O 101618041 WTDDCBZDVCZMNA-MFDQJXRNSA-N 304.306 -0.020 0 40 DBAB O=c1c(NCCO)c(N2CCN(c3ccccn3)CC2)c1=O 101706527 QYKCUKZIRSWEQZ-UHFFFAOYSA-N 302.334 -0.592 0 40 DBAB O=S1(=O)C[C@@H](O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1 575424640 UWUCZCAIGPZWOX-VHSXEESVSA-N 309.340 -0.738 0 40 DBAB CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4028978 OBVFJYUDIWPVKD-BNDIWNMDSA-N 320.294 -0.855 0 40 DBAB biogenic OP1(O)=NP(O)(O)=NP(O)(O)=NP(O)(O)=N1 8424332 UBQYJWYXNPJIHC-UHFFFAOYSA-N 315.980 -0.277 0 40 DBAB CC(=O)NC[C@H]1O[C@@H](CC(=O)Nc2ccccc2)[C@H](O)[C@@H]1O 8624509 ROGWHONMOFNCLL-MYZSUADSSA-N 308.334 -0.360 0 40 DBAB biogenic,in-vitro Cn1c(=O)c2cc(C(=O)NCCCCO)sc2n(C)c1=O 12422788 SRGIXSTWAGMHGC-UHFFFAOYSA-N 311.363 -0.199 0 40 DBAB Cc1cc(C)n(CC(=O)N2CCN(S(C)(=O)=O)CC2)n1 38679940 ZZYGPHYXXDUOLH-UHFFFAOYSA-N 300.384 -0.396 0 40 DBAB Cc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1CC(F)(F)F 46333116 RWBMKGDEBIAKKA-UHFFFAOYSA-N 320.271 -0.264 0 40 DBAB O=C(O)/C=C\C(=O)Nc1ccnc(NC(=O)/C=C\C(=O)O)n1 100502023 CQMPPDNKEPZEFB-CCAGOZQPSA-N 306.234 -0.365 0 40 DBAB CN(C)CCNc1c(NCCCN2CCN(C)CC2)c(=O)c1=O 101690205 BJDCXHRNLASIBY-UHFFFAOYSA-N 323.441 -0.695 0 40 DBAB CCOCCCNC(=O)C(=O)NCCCN1CCOCC1 170335554 LLSOGYUVTOVOLE-UHFFFAOYSA-N 301.387 -0.632 0 40 DBAB Cn1nccc1CCC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257278116 OAVSROOMUICJFF-ZIAGYGMSSA-N 308.382 -0.743 0 40 DBAB O=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1CCS(=O)(=O)C1 532003403 XNTWJVCORJXEMT-MNOVXSKESA-N 319.379 -0.097 0 40 DBAB Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F 2011821 WDDPHFBMKLOVOX-LSSUFRDISA-N 303.681 -0.349 0 40 DBAB Cn1c(=O)c2c(nc(N)n2CCN2CCCCC2)n(C)c1=O 2437697 WTVSXVRZURSXBC-UHFFFAOYSA-N 306.370 -0.498 0 40 DBAB COC(=O)c1c(C(N)=O)n[nH]c1[C@H]1OC[C@H]2OC(C)(C)O[C@H]21 4973048 LPTRLXOCHNBPCH-UAINPKIQSA-N 311.294 -0.113 0 40 DBAB C[C@@H]1CN(C(=O)CN2C(=O)N[C@]3(CCSC3)C2=O)CCO1 29865879 WDJLEJBPNFDDDA-RNCFNFMXSA-N 313.379 -0.339 0 40 DBAB CN(C)CCNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 40285816 XAZINBNMTYDADT-UHFFFAOYSA-N 320.349 -0.342 0 40 DBAB CN(C)C(=O)[C@@H]1CSCN1C(=O)CN1CSCC1=O 66657437 MMMDDQSLZMEBPW-QMMMGPOBSA-N 303.409 -0.491 0 40 DBAB CCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1 96253252 LNCFAQXOSZJQSI-GRYCIOLGSA-N 318.395 -0.716 0 40 DBAB C[C@]1(C(=O)N2CCC(O)CC2)CN(S(C)(=O)=O)CCO1 257250680 JNNLPTKORQKNNB-GFCCVEGCSA-N 306.384 -0.980 0 40 DBAB Cn1cc(CN2[C@@H](Cc3ccccc3)[C@H](O)[C@H](O)[C@H]2CO)cn1 585294463 GACLEWJCIPWLJF-VVLHAWIVSA-N 317.389 -0.070 0 40 DBAB Cn1ncc2c(N3CC(C(=O)N4CCOCC4)C3)ncnc21 2298197461 DDUZVNXGSKFTGH-UHFFFAOYSA-N 302.338 -0.342 0 40 DBAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCCO 6824031 XPEYNGNYNRENCP-SECBINFHSA-N 304.343 -0.009 0 40 DBAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(N)=O 12984057 CONURATVFKBUKX-MRVPVSSYSA-N 318.326 -0.089 0 40 DBAB Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F 13828166 WDDPHFBMKLOVOX-AOTGGKNNSA-N 303.681 -0.349 0 40 DBAB biogenic,in-vitro Cn1c(N)c(C(=O)CN2CCc3ccccc32)c(=O)n(C)c1=O 16480339 XYMLGWBUOARWHA-UHFFFAOYSA-N 314.345 -0.088 0 40 DBAB NC(=O)C1CCN(C(=O)COC(=O)C2(O)CCCCC2)CC1 22313258 YUHVRUQZGWFFOF-UHFFFAOYSA-N 312.366 -0.051 0 40 DBAB Cc1nn(C)c(N2CCOCC2)c1CNCCS(C)(=O)=O 65474443 ZCKGWANPVBZTSA-UHFFFAOYSA-N 316.427 -0.301 0 40 DBAB Cc1nn(C)cc1C(=O)N1CCN(CCS(C)(=O)=O)CC1 72256223 KXUOEMBPKBLQHS-UHFFFAOYSA-N 314.411 -0.469 0 40 DBAB Cc1cc(N2CCC(NC[C@@H]3CNCCO3)CC2)nc(N)n1 95371048 SEQHHSUEYRIULA-ZDUSSCGKSA-N 306.414 -0.086 0 40 DBAB NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 2575122 MYTOTTSMVMWVJN-STQMWFEESA-N 309.366 -0.040 0 40 DBAB endogenous,in-man CCS(=O)(=O)N1CCC(NC(=O)[C@H](C)NC(C)=O)CC1 23098836 SDQCAGKNQDKEMV-VIFPVBQESA-N 305.400 -0.559 0 40 DBAB CC(=O)N[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCC1 40476111 GRQYJMDWWUKJSP-NWDGAFQWSA-N 302.396 -0.015 0 40 DBAB CS(=O)(=O)CCN1CCC[C@H](C(=O)N2CCOCC2)C1 54994394 CJVPFXWIWVJTNZ-LBPRGKRZSA-N 304.412 -0.398 0 40 DBAB Cn1ccnc1CN1CCN(CCC(=O)N2CCOCC2)CC1 69452935 SEYNDRAZLWBKPF-UHFFFAOYSA-N 321.425 -0.213 0 40 DBAB COC(=O)CC1(NCC(=O)N2CCNC(=O)C2)CCCCC1 75110919 YRWBGHVKFOHIPH-UHFFFAOYSA-N 311.382 -0.200 0 40 DBAB CN1CCS(=O)(=O)[C@@H]2CCN(S(=O)(=O)C3CC3)CC[C@@H]21 96251534 GWNPNNUKQVXRCR-NWDGAFQWSA-N 322.452 -0.328 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1cnccn1)CCO2 2037985109 YBWXMNCMUXJBSX-AWEZNQCLSA-N 306.322 -0.824 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCOC2)n(C)c1 41370595 WGBTUTGDPWWNJE-VIFPVBQESA-N 301.368 -0.301 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1 72269667 IEKNHEJZQVMSIK-CYBMUJFWSA-N 308.382 -0.060 0 40 DBAB Cc1cc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)nc(N(C)C)n1 643585692 ZPSMYWAWKJDFQO-UTUOFQBUSA-N 310.354 -0.956 0 40 DBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ccn(C)n2)C1 2055771527 FOIHSVJRDWMMQY-HNNXBMFYSA-N 316.365 -0.006 0 40 DBAB CNS(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1 19815496 XKZHJJQMIIFMSX-UHFFFAOYSA-N 300.384 -0.896 0 40 DBAB NC(=O)CN1CCC(NC(=O)c2cccc(C(N)=O)c2)CC1 23083063 QMJPZSRFHJVGCF-UHFFFAOYSA-N 304.350 -0.535 0 40 DBAB CC[C@H](C)NC(=O)CN1CCN(c2ccc3nnnn3n2)CC1 29532182 HFNARCPGFLWSOI-NSHDSACASA-N 318.385 -0.444 0 40 DBAB C[C@@H]1CN(S(=O)(=O)NCCCN2CCCC2=O)C[C@@H](C)O1 40488058 ZMMRORFNWIMABH-VXGBXAGGSA-N 319.427 -0.058 0 40 DBAB CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCC(C(N)=O)CC1 43592959 APWUQGDHLKGVKH-NSHDSACASA-N 317.411 -0.476 0 40 DBAB Cc1cc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc(N)n1 45724689 XBKYKPOXTWYXNK-LLVKDONJSA-N 311.411 -0.324 0 40 DBAB O=C1CCN(CC(=O)N2CCN(c3ccccn3)CC2)CCN1 54867809 JGFLBIPLTRJZGV-UHFFFAOYSA-N 317.393 -0.448 0 40 DBAB NC(=O)C(NC(=O)N[C@H]1CCc2c(Cl)cccc21)C(N)=O 56901190 LVVRTOCPHDXJAY-VIFPVBQESA-N 310.741 -0.034 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)N1 71816950 HJCFZMFLKNYMLP-UHFFFAOYSA-N 324.724 -0.158 0 40 DBAB CCn1ncc(S(=O)(=O)N2CCO[C@@](C)(C(N)=O)C2)c1C 72379777 NFFHTNHMMHHLSS-GFCCVEGCSA-N 316.383 -0.524 0 40 DBAB Cc1nc(Cn2nc3n(c(=O)c2=O)CC[C@@]32CCNC2)cs1 306135297 OMTKWVBXVQRYRT-CQSZACIVSA-N 319.390 -0.147 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)c2cnc(N(C)C)nc2)[C@@H]1O 585287320 XMARHPYGKXKXNG-UTUOFQBUSA-N 310.354 -0.705 0 40 DBAB COC(=O)c1ccc(C)c(S(=O)(=O)N[C@H](C)C(N)=O)c1 12885680 AJIYIESFUXHUOP-MRVPVSSYSA-N 300.336 -0.066 0 40 DBAB CN1C(=O)COc2ccc(NC(=O)C(=O)NC(C)(C)CO)cc21 40286861 YVZONWKLTMTXAU-UHFFFAOYSA-N 321.333 -0.133 0 40 DBAB CCOC(=O)CCS(=O)(=O)NCCCN1CCOCC1 69601962 SSVIQEFIUKYJLB-UHFFFAOYSA-N 308.400 -0.419 0 40 DBAB CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21 96248694 ULJGMGYOZFOLFH-OLZOCXBDSA-N 319.365 -0.910 0 40 DBAB O=S(=O)(C1CCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257220482 DLABPVYVUJRLNS-CHWSQXEVSA-N 304.412 -0.364 0 40 DBAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@@](O)(CN(C)C)C1 257253579 JZLWRDGMQIUURV-GFCCVEGCSA-N 302.400 -0.584 0 40 DBAB O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)c1ccsn1 295717054 DCNRHIHICXDSON-LLVKDONJSA-N 324.406 -0.194 0 40 DBAB CNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1 8848763 DHCNXBHEOLXWDB-UHFFFAOYSA-N 301.306 -0.697 0 40 DBAB CC(C)N1C(=O)[C@H](NC(=O)C(=O)NCCO)c2ccccc21 9305455 QVKCDZBJUZGIKQ-GFCCVEGCSA-N 305.334 -0.293 0 40 DBAB CC(C)c1cc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)[nH]n1 67947574 OXBJPAXDHBYYPV-KCJUWKMLSA-N 305.338 -0.638 0 40 DBAB C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCc2nn(C)c(=O)cc2C1 72302407 VQGZTSKTBITXJT-WCQYABFASA-N 320.393 -0.178 0 40 DBAB Cc1nc(C)n([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1 75602741 XCHVUMVASDJSHV-LLVKDONJSA-N 315.399 -0.392 0 40 DBAB OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ccncc2)nn1 1549162254 SQYFKKUSEXDEBR-BFHYXJOUSA-N 305.338 -0.917 0 40 DBAB COc1nc(OC)nc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889124896 JDSCPQQBVZZXIL-JTQLQIEISA-N 323.353 -0.284 0 40 DBAB CNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(C)cc1 8849820 POFHZLPVWJTKHV-UHFFFAOYSA-N 315.333 -0.389 0 40 DBAB COCCn1c(N)c(C(=O)CN2CCC[C@@H](C)C2)c(=O)[nH]c1=O 22057262 DIFRDWAWXGQQBU-SNVBAGLBSA-N 324.381 -0.320 0 40 DBAB CCN(CC)[C@H](C)CNC(=O)Cn1cnc2c(cnn2C)c1=O 31825178 AXBKFPQEFJTSSN-LLVKDONJSA-N 320.397 -0.024 0 40 DBAB CCN(CC)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 89967698 GVJKCZSPTZHHEA-VXGBXAGGSA-N 319.427 -0.464 0 40 DBAB OC[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O 253615755 BWMXDESAZVPVGR-DJIJKHNZSA-N 307.302 -0.587 0 40 DBAB Cn1cnc2c1C[C@H](CO)N(S(=O)(=O)c1cccnc1)C2 585094942 VMTGPOAUEPQEMY-SNVBAGLBSA-N 308.363 -0.077 0 40 DBAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cccc(N2CCCC2=O)c1 585286198 VFTZUYYMBNCPOU-NFAWXSAZSA-N 320.345 -0.336 0 40 DBAB COc1cnc(O[C@@H]2CCN(CC(=O)N3CCOCC3)C2)nc1 2086950824 NOFANGZYHCXONP-GFCCVEGCSA-N 322.365 -0.203 0 40 DBAB Cn1c(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)nc2n(C)c1=O 24538828 SWFCIFMPQSBRPG-VIFPVBQESA-N 318.333 -0.459 0 40 DBAB CN1CC[C@@H](C(=O)N2CCN(c3cnccn3)CC2)CC1=O 44366909 UVSCTNDKRDIQNJ-GFCCVEGCSA-N 303.366 -0.006 0 40 DBAB CC(C)OCCN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 53438552 LJWKLEHLGBGPHE-CYBMUJFWSA-N 318.439 -0.010 0 40 DBAB Cc1noc([C@H]2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)n1 56131202 HMCKDDMSAJEIHV-IUCAKERBSA-N 307.310 -0.318 0 40 DBAB CC(=O)NCC(=O)NCC(=O)Nc1cccnc1-n1cccn1 58282773 URIISGMUHDGXSW-UHFFFAOYSA-N 316.321 -0.542 0 40 DBAB CCN1CCN(C(=O)Nc2cnc3ccnn3c2)C(=O)C1=O 225575430 AXPIHADDEUJZMS-UHFFFAOYSA-N 302.294 -0.048 0 40 DBAB CN1C(=O)C2(CCN(C(=O)CN)CC2)C[C@H]1Cc1cnccn1 257252752 JWAQEHJDXDLEPQ-CYBMUJFWSA-N 317.393 -0.183 0 40 DBAB CCCn1cnc2c1c(=O)n(C[C@]1(O)CCCOC1)c(=O)n2C 656699774 GOEZUZKOYGFIKZ-OAHLLOKOSA-N 322.365 -0.152 0 40 DBAB NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1 36386304 JIVOEGHHEGQJIO-UHFFFAOYSA-N 304.416 -0.790 0 40 DBAB COC(=O)c1ccc(C)c(S(=O)(=O)N2CCNC(=O)C2)c1 44908090 HRRGZKDKSQBIGR-UHFFFAOYSA-N 312.347 -0.098 0 40 DBAB CCc1nnsc1C(=O)NCCN1CCN(C(C)=O)CC1 45852909 ZSSLYFNBZXCOKC-UHFFFAOYSA-N 311.411 -0.006 0 40 DBAB CN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCNCC3)C1=O 306133423 MKSXJYPKOFYAAZ-CYBMUJFWSA-N 301.412 -0.520 0 40 DBAB O=C(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)c1ccccc1 514288433 FGJMBHIIYWKHDM-SOUVJXGZSA-N 306.362 -0.123 0 40 DBAB biogenic,in-vitro CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C 529520289 PYRCOGCXIJRAIN-IXJGYNTHSA-N 305.396 -0.026 0 40 DBAB CN(C)CCN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2C1=O 1565542436 ZVXGATJUBJCUFX-NEPJUHHUSA-N 305.382 -0.488 0 40 DBAB COCC(=O)N1C[C@@H]2CN(c3ccc4nnc(C)n4n3)C[C@H]2C1 1888844175 UDIFKPDTHYOLOM-RYUDHWBXSA-N 316.365 -0.026 0 40 DBAB Cn1c(N)c(C(=O)CSc2cccc[n+]2[O-])c(=O)n(C)c1=O 3340886 JNKOLWDPWGIPRU-UHFFFAOYSA-N 322.346 -0.725 0 40 DBAB Cc1cn([C@@H]2C[C@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O 15161901 SSHSLSTUIDHENC-AXFHLTTASA-N 312.322 -0.307 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 20687567 PWHOGQSTTPRJDL-GFCCVEGCSA-N 319.427 -0.894 0 40 DBAB CN(CCO)CCOC(=S)N[C@@]1(C)CCS(=O)(=O)C1 40168421 RKTMFAICMMYEOW-NSHDSACASA-N 310.441 -0.621 0 40 DBAB O=C1CN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CCN1 40540078 MBZVMTMMJSTNDM-UHFFFAOYSA-N 313.379 -0.004 0 40 DBAB CCC(=O)N1CCCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 65504699 FKLBLAFMPISSTJ-UHFFFAOYSA-N 308.382 -0.472 0 40 DBAB CCn1ccnc1CN1CCC[C@@H](CNS(N)(=O)=O)C1 107301322 WOIZVFUIGWQCAS-NSHDSACASA-N 301.416 -0.092 0 40 DBAB CC(=O)N1CCC(O)(CN(C)[C@]2(C)CCS(=O)(=O)C2)CC1 585285347 XRYKGSRKTVQTAI-CYBMUJFWSA-N 318.439 -0.131 0 40 DBAB NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21 9001562 GEHBZPZQRFUIFX-UHFFFAOYSA-N 311.301 -0.513 0 40 DBAB CN1[C@@H](CCC(=O)NCc2ccco2)CNC(=O)[C@H]2NCC[C@H]21 35442357 SYFIXHYEHHLRGF-LNSITVRQSA-N 320.393 -0.163 0 40 DBAB biogenic,in-vitro CC(=O)N1CCC(NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 47595708 JXGUDSZGQHNNJY-NSHDSACASA-N 303.384 -0.516 0 40 DBAB COC(=O)c1sccc1S(=O)(=O)N1CCNC(=O)C1 48273931 QSOGJXIQOMSZSE-UHFFFAOYSA-N 304.349 -0.345 0 40 DBAB CC[C@@]1(C)NC(=O)N(NC(=O)CNCCn2cccn2)C1=O 72267819 VARCOEMISNFBER-CYBMUJFWSA-N 308.342 -0.776 0 40 DBAB Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](N(C)C)[C@@H]2O)cc1 77264692 NFKPZEJVIURWQE-MCIONIFRSA-N 314.407 -0.037 0 40 DBAB biogenic,in-vitro O=c1/c(=C/NCCCO)sc2nc(-c3ccncc3)nn12 256028066 REVKKKTYZNBZLL-NTMALXAHSA-N 303.347 -0.358 0 40 DBAB CCc1noc(CCC(=O)N2CCN(C)C[C@@H](C(=O)NC)C2)n1 257265881 MASSTXYXVVFUFU-LLVKDONJSA-N 323.397 -0.299 0 40 DBAB O=C(c1ccccc1F)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586221 KNBQHTCOGFLLMV-KFWWJZLASA-N 324.352 -0.296 0 40 DBAB CCNS(=O)(=O)c1cnccc1N1CCN(CCO)CC1 4473006 ZOLYWZNIYZMKET-UHFFFAOYSA-N 314.411 -0.506 0 40 DBAB N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13212344 HTOOKGDPMXSJSY-OLZOCXBDSA-N 318.333 -0.203 0 40 DBAB endogenous,in-man COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC 13689337 YDADJRNHWQLSCV-VXGBXAGGSA-N 315.391 -0.006 0 40 DBAB CCC(NCCCN1CCOCC1)=C1C(=O)NC(=O)NC1=O 20324236 RASWCZPPZMWQEE-UHFFFAOYSA-N 310.354 -0.672 0 40 DBAB C[C@@H](COc1ccc(F)cc1)NC(=O)NC(C(N)=O)C(N)=O 50099176 GQAWLDUUSQWUKA-ZETCQYMHSA-N 312.301 -0.769 0 40 DBAB Cc1nc(C)n(C[C@@H]2CCCN2CCN2C(=O)CNC2=O)n1 69444522 WRLZDDMUCKQOML-LBPRGKRZSA-N 306.370 -0.089 0 40 DBAB CS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2ncccc2=O)C1 96188749 FYUXGEWQQAJVAY-LLVKDONJSA-N 323.378 -0.469 0 40 DBAB Nc1ncncc1C(C1=C(O)COC1=O)C1=C(O)COC1=O 104246963 PHBXARNYLKCCJJ-UHFFFAOYSA-N 305.246 -0.120 0 40 DBAB COC(=O)[C@@]12[C@H]3CC(=O)[C@H]4[C@H]3[C@H]3[C@H]1C(=O)C[C@H]3[C@@]42C(=O)OC 104283148 GNARKDOQZRLEEJ-SLGPXFMPSA-N 304.298 -0.011 0 40 DBAB Cn1nccc1CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1 257211360 BYPDNKUYNWAZOR-INIZCTEOSA-N 322.409 -0.352 0 40 DBAB CCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O 584578402 PYQSNDGHZWMGCA-PEDHHIEDSA-N 305.371 -0.473 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@@H](Oc2cnsn2)C1 675007706 JOQKPWRNXSAQKJ-SECBINFHSA-N 307.335 -0.225 0 40 DBAB Cc1nnc2c(N3CCC[C@@H](NS(C)(=O)=O)C3)nccn12 681975863 MNQDMDJSFYZAJS-SNVBAGLBSA-N 310.383 -0.049 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1nccs1)CCO2 2037984931 SCJRHPIRFSARCU-CYBMUJFWSA-N 311.363 -0.157 0 40 DBAB NS(=O)(=O)c1ccc(CCNc2ccc3nnnn3n2)cc1 8724767 LDRWFRXKJKFDMB-UHFFFAOYSA-N 319.350 -0.179 0 40 DBAB Cc1csc2nc(O)c(C(=O)NCCOCCO)c(=O)n12 10166687 GMNCQMRNYQOOCZ-UHFFFAOYSA-N 313.335 -0.491 0 40 DBAB CC(C)(CNC(=O)C(=O)Nc1c[nH]ccc1=O)N1CCOCC1 44920949 MQLKGABHVZDYCI-UHFFFAOYSA-N 322.365 -0.460 0 40 DBAB CCC[C@]1(C)NC(=O)N(Cc2cc(=O)n(C)c(=O)n2C)C1=O 58984197 JVGXWLHOCOJSLH-AWEZNQCLSA-N 308.338 -0.305 0 40 DBAB C[C@@H]1CN(c2ccc(CNC(=O)[C@@H](C)NC(N)=O)cn2)CCO1 65396396 GGAMHXUJLSDCGF-GHMZBOCLSA-N 321.381 -0.020 0 40 DBAB CCN1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)[C@H](C)C1=O 67805743 ILWYTBDTINDFQP-SNVBAGLBSA-N 308.338 -0.994 0 40 DBAB NS(=O)(=O)c1cccnc1N1CCN(c2ncccn2)CC1 69620038 VCZKQUIZIIAAGV-UHFFFAOYSA-N 320.378 -0.154 0 40 DBAB CNC(=O)c1cn(C[C@H]2CCCCN2S(C)(=O)=O)nn1 95619014 QNELKDLRHNDINX-SECBINFHSA-N 301.372 -0.548 0 40 DBAB COCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1 217597110 PXOLTPFRFIENGG-UHFFFAOYSA-N 318.351 -0.286 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 225603668 AYTOQOZLFQIKRJ-UHFFFAOYSA-N 312.395 -0.063 0 40 DBAB CC(=O)Nc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)ccn1 257252856 JWIVAVGDXKNAGX-LBPRGKRZSA-N 319.365 -0.471 0 40 DBAB C[C@@]1(O)CN(C(=O)CCN)CC[C@H]1n1cnc2c(N)ncnc21 257286067 PKAUYEAKLLTBHT-YMTOWFKASA-N 319.369 -0.718 0 40 DBAB CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O 4011865 SKOZFDIGKDPQBO-RMEBNNNOSA-N 311.334 -0.853 0 40 DBAB biogenic,in-vitro Cc1nnnn1-c1cccc(NC(=O)C(=O)NC(C)(C)CO)c1 40286988 BMXBMFIOQVZILN-UHFFFAOYSA-N 318.337 -0.204 0 40 DBAB CCO[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1 71827983 UBTCCDGPUWBZAV-VIFPVBQESA-N 307.354 -0.034 0 40 DBAB COC(=O)CN(CC(=O)N1CCC[C@@H](C(N)=O)C1)CC(C)C 79098149 ISRAVCCULQFPBV-GFCCVEGCSA-N 313.398 -0.159 0 40 DBAB CN(C)CCOC[C@@H]1CN(C(=O)N(C)C)Cc2nnn(C)c21 96060691 HYUYWNPZQDRFTP-NSHDSACASA-N 310.402 -0.026 0 40 DBAB CN(C)C(=O)CO[C@@H]1CN(S(C)(=O)=O)Cc2cccn2C1 247958947 DSONGLWLCZIRDV-LBPRGKRZSA-N 315.395 -0.263 0 40 DBAB N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 13212348 HTOOKGDPMXSJSY-QWHCGFSZSA-N 318.333 -0.203 0 40 DBAB endogenous,in-man CCOc1ccc(-n2nc(CO)c(C(=O)NCCO)n2)cc1 20869377 FNNWGVWFIJNWDX-UHFFFAOYSA-N 306.322 -0.120 0 40 DBAB CC1CCN(S(=O)(=O)N2CCN(CCC(N)=O)CC2)CC1 71841990 IOHQPSARZYOOEV-UHFFFAOYSA-N 318.443 -0.544 0 40 DBAB CN(c1nccs1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 95457224 DIXKWYZWUCRWGI-UHFFFAOYSA-N 316.364 -0.634 0 40 DBAB CS(=O)(=O)NCc1nnc2n1CCN(Cc1ccoc1)C2 96058913 LJOBVUFBRTXUMK-UHFFFAOYSA-N 311.367 -0.064 0 40 DBAB CN(C)CCCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 216263385 XKYLNAZOCUHEGW-LBPRGKRZSA-N 320.459 -0.427 0 40 DBAB O=C(N[C@@H]1CN(CC2(O)CCCCC2)C[C@H]1O)c1cc[nH]n1 257281757 OQWBLZZOMCCPEV-CHWSQXEVSA-N 308.382 -0.120 0 40 DBAB Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCc2cnn(C)c2)[C@H]2CO[C@@H]1O2 952845027 ZCZPRYOKOHCKHY-ARILJUKYSA-N 319.365 -0.259 0 40 DBAB biogenic,in-vitro CC(C)n1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C 5360371 CKRGGKIADOHCHV-UHFFFAOYSA-N 308.386 -0.012 0 40 DBAB Cc1cc(NC(=O)[C@H](C)OC(=O)CC[C@H]2NC(=O)NC2=O)no1 27081664 SFRHMBYHBZVRIJ-JGVFFNPUSA-N 324.293 -0.159 0 40 DBAB CNC(=O)c1cccc(CNC(=O)CCNS(C)(=O)=O)c1 40555117 DSXIVKZDYQMDJC-UHFFFAOYSA-N 313.379 -0.398 0 40 DBAB Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCCO)c1 44893591 VHVOAQZNCXAGSF-UHFFFAOYSA-N 316.317 -0.302 0 40 DBAB CN(C[C@H]1CCCCO1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C 53577135 JQXQMHUKOZNDPQ-SECBINFHSA-N 307.354 -0.034 0 40 DBAB Cn1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cc1C(N)=O 62132474 WQANXMPALIZLAC-SSDOTTSWSA-N 301.324 -0.781 0 40 DBAB COCCN1C(=O)CO[C@H]2CN(c3nccc(OC)n3)C[C@H]21 67897399 DVKAUODNCSVQPT-MNOVXSKESA-N 308.338 -0.452 0 40 DBAB biogenic,in-vitro Cc1cnn([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)c1 69456766 PHVYVEYHBJPWQT-NSHDSACASA-N 305.338 -0.093 0 40 DBAB Cc1ncn(CC(=O)N2CC(Nc3ncccn3)C2)c(=O)c1C 238884847 PVNKTXQZURDVIL-UHFFFAOYSA-N 314.349 -0.027 0 40 DBAB CC(=O)N1CCN(C(=O)c2cncnc2C)C[C@H]1C(=O)N(C)C 257269325 MPMLZXBOOKSRJS-ZDUSSCGKSA-N 319.365 -0.454 0 40 DBAB NC(=O)c1ncccc1C(=O)N1CCC2(CC1)CNC(=O)C2 1411860227 AGECRGSNMRJDOQ-UHFFFAOYSA-N 302.334 -0.077 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@H](C(=O)NC1CCC1)C2 2055714549 GTTKWVKTNBHWJG-JTQLQIEISA-N 306.366 -0.164 0 40 DBAB OCCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 5255851 AHVZJIKPNMAQRH-UHFFFAOYSA-N 324.385 -0.661 0 40 DBAB O=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1 8298463 MEKSMQHNROYIMZ-DFBGVHRSSA-N 319.409 -0.198 0 40 DBAB biogenic,in-vitro O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 11026041 YGGKPNUYKVVWTN-UHFFFAOYSA-N 303.318 -0.431 0 40 DBAB O=C1NC(=O)c2cc(NC(=O)[C@@H]3CCS(=O)(=O)C3)ccc21 32780852 QDMCBRYYWSSGOT-SSDOTTSWSA-N 308.315 -0.057 0 40 DBAB O=C(O)[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@H](O)[C@H]1O 71789680 KUYNOZVWCFXSNE-CBLPJQPBSA-N 309.274 -0.561 0 40 DBAB in-vitro O=C(NC1CCCC1)N1C[C@H]2C[C@H]3[C@@](CNS3(=O)=O)(C1)O2 96145933 NUVUXFRCSMDERU-NTZNESFSSA-N 315.395 -0.217 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)Cc2cccc(F)c2)C[C@H]1O 257208663 BNBUYIYCBCDLTG-VXGBXAGGSA-N 316.354 -0.511 0 40 DBAB CN1CCN(C[C@]2(O)CCN(C(=O)Cc3cccnc3)C2)CC1 257213019 CFWSNAPQHJSVSE-QGZVFWFLSA-N 318.421 -0.165 0 40 DBAB O=C1CO[C@H]2CCN(C(=O)CCn3ccccc3=O)C[C@@H]2N1 257266820 MERBMJXOQGADIV-RYUDHWBXSA-N 305.334 -0.646 0 40 DBAB O=C(CN1CCN(CCO)CC1)N1CCC[C@H]1c1ccncn1 257292915 QNLLMHOYLMARGS-HNNXBMFYSA-N 319.409 -0.250 0 40 DBAB C[C@]1(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 4110814 IBHIZKUNRVYAHP-QWRGUYRKSA-N 324.424 -0.560 0 40 DBAB CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@@H](NC(N)=O)[C@H]1O 5181661 TVTOUVGXYCNZGO-IEECTRCBSA-N 310.306 -0.405 0 40 DBAB C[C@@H](NC(=O)c1ccc(=O)[nH]n1)c1ccc(S(N)(=O)=O)cc1 6648349 CFOTYWYIGQXOHO-MRVPVSSYSA-N 322.346 -0.092 0 40 DBAB COC(=O)/C=C(/Nc1ccc(OCCO)cc1)C(=O)NCCO 12324463 XFTPSNAMWYSKIF-JLHYYAGUSA-N 324.333 -0.365 0 40 DBAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)NC[C@H]1CCCO1 22800119 SWFRTLZCRCABTD-CQSZACIVSA-N 324.425 -0.822 0 40 DBAB C[C@@H]1CCCC[C@H]1OCCNC(=O)NC(C(N)=O)C(N)=O 48448128 IGCRXNARLWHCAN-RKDXNWHRSA-N 300.359 -0.780 0 40 DBAB CN1CC[C@H](CNC(=O)NC(C(N)=O)C(N)=O)c2ccccc21 56488147 XDDTVUDNCVMKND-SECBINFHSA-N 319.365 -0.752 0 40 DBAB CN(CC(=O)N1CCN(CC(C)(C)O)CC1)c1cnccn1 69846903 LJCMWICBAJQZOD-UHFFFAOYSA-N 307.398 -0.172 0 40 DBAB CC[C@H](Sc1nnc(O)[nH]c1=O)C(=O)NCCCOC 71405373 IHNSUHBMQGXRLY-ZETCQYMHSA-N 302.356 -0.106 0 40 DBAB C[C@@H](C(=O)Nc1ncccn1)N1CCc2nn(C)c(=O)cc2C1 72302299 PVLIFZDHUWKMKU-JTQLQIEISA-N 314.349 -0.044 0 40 DBAB O=C1CN(C(=O)CN2CC[C@@H](CNc3ccccn3)C2)CCN1 97200587 SCAQFANIPISTIO-ZDUSSCGKSA-N 317.393 -0.226 0 40 DBAB CN(C)C(=O)[C@H]1CN(CC2CC2)CCN(S(C)(=O)=O)C1 257295298 QXTGZKTTXWDAGK-LBPRGKRZSA-N 303.428 -0.322 0 40 DBAB NC(=O)[C@H]1CN(c2ncccn2)CCN(C2CCOCC2)C1 257338753 YYVJZEXMYMQQLV-GFCCVEGCSA-N 305.382 -0.121 0 40 DBAB CN(C)c1nc(CNS(C)(=O)=O)nc(N2CCCCC2)n1 575606343 OADHQEYKNWIPHC-UHFFFAOYSA-N 314.415 -0.023 0 40 DBAB O=C(CNC[C@@H]1COC[C@@H](O)[C@H]1O)NCc1ccc(F)cc1 585286607 NEIYSQXHIDEXLU-KYOSRNDESA-N 312.341 -0.600 0 40 DBAB O=C(O)Cn1c(=O)c2c3c(sc2n(CC(=O)O)c1=O)CCC3 6760003 QKBIMXMYAVVUTG-UHFFFAOYSA-N 324.314 -0.117 0 40 DBAB CCN(CC)C(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O 9571612 KKILFFPNNORJQE-UHFFFAOYSA-N 320.349 -0.028 0 40 DBAB CCn1nnc2c(N3CCN(C(=O)COC)CC3)ncnc21 13533010 SEGUNQMJMPXILA-UHFFFAOYSA-N 305.342 -0.464 0 40 DBAB COC(=O)/C=c1\sc2n(c1=O)CN(Cc1ccco1)CN=2 13769256 YTOGZUPFBSJBTB-YHYXMXQVSA-N 307.331 -0.493 0 40 DBAB COCCn1nc(C(=O)N[C@H]2CCCCNC2=O)ccc1=O 42478959 CGRBQXNMMDOQQP-JTQLQIEISA-N 308.338 -0.712 0 40 DBAB CCn1cnnc1CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 47021765 JEUIDUGUGNVGNS-JTQLQIEISA-N 315.399 -0.414 0 40 DBAB CC(=O)N1CCN(C(=O)CN2CCC(CN(C)C)CC2)CC1 69566129 JSBMSJPVGNTGBF-UHFFFAOYSA-N 310.442 -0.049 0 40 DBAB C[C@H](NC(N)=O)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 71863622 FXZRLEUHMMWFLW-GXTWGEPZSA-N 320.393 -0.079 0 40 DBAB CN(C)CCNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1 96004956 PLUOBTARYYGSBT-UHFFFAOYSA-N 303.428 -0.132 0 40 DBAB CC(=O)N1CCn2cc(CNC(=O)c3cnn(C)c3)nc2C1 96197456 FPWGTJLDJJPKLT-UHFFFAOYSA-N 302.338 -0.091 0 40 DBAB O=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 105055367 OPQPMVOMQCIOLA-LPWJVIDDSA-N 310.350 -0.521 0 40 DBAB COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnnn2C)C1 561433997 RXWDJYNTFBUNRQ-SNVBAGLBSA-N 318.403 -0.913 0 40 DBAB Cc1ccccc1C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288268 SNQDDTCRBVDTKK-OAGGEKHMSA-N 320.389 -0.127 0 40 DBAB COC[C@@](C)(O)CNC(=O)C(=O)NCc1ccccc1OC 70655700 LJGTZMJSVDJLIF-HNNXBMFYSA-N 310.350 -0.175 0 40 DBAB COCc1cnc2n1CCN(C(=O)CS(C)(=O)=O)[C@H]2C 96205983 VGFOPCNCEGRFKF-VIFPVBQESA-N 301.368 -0.023 0 40 DBAB N[C@@H]1CS(=O)(=O)C(Br)(Br)[C@H]1O 3181249 KVVLWUJYHPGICW-GBXIJSLDSA-N 308.979 -0.453 0 40 DBAB COCCNC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C 7785669 QJXZKYGHQVZJAG-UHFFFAOYSA-N 318.399 -0.487 0 40 DBAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cn2cncn2)cc1 13688457 PFXPCHMMKAEFRR-SNVBAGLBSA-N 303.322 -0.238 0 40 DBAB C[C@H]1CN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C[C@@H](C)O1 16443476 DIAGBNAVIBBKTD-KXUCPTDWSA-N 324.381 -0.653 0 40 DBAB CCOC(=O)N1CCN(C(=O)CN2CCN(CC)CC2)CC1 22029737 MZXVWYZJCCEYPL-UHFFFAOYSA-N 312.414 -0.075 0 40 DBAB CCN1CCN(C(=O)[C@H](C)N2CCN(C[C@H](C)O)CC2)CC1 69697323 PZULIVSWYARSAI-GJZGRUSLSA-N 312.458 -0.463 0 40 DBAB CC(=O)N1CCN(C(=O)Cc2ccccc2F)[C@H](C(N)=O)C1 72350940 MDDNPJUAOIFJTR-ZDUSSCGKSA-N 307.325 -0.087 0 40 DBAB O=S(=O)(NC[C@]1(O)CCOC1)c1ccc2c(c1)OCCO2 229632338 SDZWTFYITMRWEE-CYBMUJFWSA-N 315.347 -0.113 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3occc3C)C2)CN1C 253612953 CHBFACYTGZIFIK-LLVKDONJSA-N 307.350 -0.141 0 40 DBAB Cc1cnn(CC(=O)NC[C@]2(O)CCN(c3cnccn3)C2)c1 257208428 BMCVQGMEGKONQK-OAHLLOKOSA-N 316.365 -0.261 0 40 DBAB COC(=O)COc1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1 408872032 JHIAHGWRHLIQQY-XYOKQWHBSA-N 318.354 -0.076 0 40 DBAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(N)=O 409369338 BBGMHHFNDQBOJT-VIFPVBQESA-N 317.305 -0.265 0 40 DBAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1 4996507 ORVJASHGTGNBIK-SNVBAGLBSA-N 302.308 -0.631 0 40 DBAB CN1C[C@H](C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)CC1=O 65465051 KSRUOTITUHFAHY-NXEZZACHSA-N 303.384 -0.995 0 40 DBAB COC(=O)C1=NO[C@H](C(=O)N(C)CC(=O)Nc2cc(C)on2)C1 65513867 WWWARDSVWFZDEL-VIFPVBQESA-N 324.293 -0.302 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCCN1C[C@@H](O)Cn1cccn1 106513238 DSKMVBAQLNDVJO-CHWSQXEVSA-N 316.427 -0.352 0 40 DBAB CN1C[C@H]2CN(Cc3nccn3C)CCN2C[C@H](C(=O)O)C1 107768685 AWBXJZXDEZCBHO-OLZOCXBDSA-N 307.398 -0.448 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc3[nH]nnc3c2)C1 257254998 KFRPAWLNQPPRCV-NSHDSACASA-N 316.365 -0.292 0 40 DBAB C[C@@]1(O)CCN(C2COC2)C[C@H]1n1cnc2c(N)ncnc21 1615155073 JPRMFWNBODKBOB-QMTHXVAHSA-N 304.354 -0.195 0 40 DBAB O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)N1 12606021 CKSGWIJTHQNJFA-GFCCVEGCSA-N 302.334 -0.067 0 40 DBAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN1CCNC(=O)C1 16388847 XAVPOCSFNODJBQ-LBPRGKRZSA-N 319.361 -0.283 0 40 DBAB CC(C)(C)NC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32967542 XBEIYMLIVJGUAQ-NXEZZACHSA-N 302.396 -0.063 0 40 DBAB O=S1(=O)C[C@H]2NC(=S)N(CCCN3CCOCC3)[C@@H]2C1 40166521 UTZHJCRIXAUDQV-GHMZBOCLSA-N 319.452 -0.936 0 40 DBAB Cn1c(=O)c2[nH]c(I)nc2n(C)c1=O 100116223 LQDFDEBMWZCIKY-UHFFFAOYSA-N 306.063 -0.435 0 40 DBAB biogenic,in-vitro Cc1nc(N)cc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 257216225 CTPUQKBZRKRPOJ-NSHDSACASA-N 324.366 -0.147 0 40 DBAB C[C@]1(C(=O)NCc2cccnc2)CN(S(C)(=O)=O)CCO1 257286471 PLRWNYBHFUCADI-CYBMUJFWSA-N 313.379 -0.252 0 40 DBAB CC(=O)N[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)CC[C@@H]1O 257316564 VGCDTMCORIRNON-QWRGUYRKSA-N 316.383 -0.930 0 40 DBAB CN(C(=O)CN(C)[C@@H]1COC[C@@H](O)[C@H]1O)C1CCCCC1 585287929 IIRIDCAHGIGFES-NFAWXSAZSA-N 300.399 -0.170 0 40 DBAB Cc1cnn([C@@H]2[C@@H](O)[C@H](NC3CCN(C)CC3)[C@H]3CO[C@@H]2O3)c1 952844990 XPGWILKIFBIPAB-DGXTUMSLSA-N 322.409 -0.099 0 40 DBAB biogenic,in-vitro O=C([C@@H]1CN(c2ccc3nncn3n2)CCO1)N1CCCC1 1889119597 VIEHEFDPIWKLMB-NSHDSACASA-N 302.338 -0.048 0 40 DBAB CC(=O)Nc1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1 4270317 FLTGNKGZTBPUQJ-UHFFFAOYSA-N 324.318 -0.178 0 40 DBAB O=c1nc(NCc2ccco2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5496480 OWGQEHVCSIBEEF-WKSBVSIWSA-N 323.305 -0.940 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)C1CCCC1 77264069 FDVRRBJZXKKNPI-BZPMIXESSA-N 308.382 -0.066 0 40 DBAB biogenic,in-vitro CCc1nccn1CC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 585182240 ZSLKQBGIFZNEAM-CHWSQXEVSA-N 308.382 -0.651 0 40 DBAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)[C@@H]2C1 1565550876 HKCFDIOVYDHCFR-PREPNJAASA-N 300.380 -0.629 0 40 DBAB NC(=O)[C@H](CO)NC(=O)c1ccc[n+](Cc2ccccc2)c1 1611010 LZBBAFHYZRRJSH-AWEZNQCLSA-O 300.338 -0.402 0 40 DBAB Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Br 2040054 KISUPFXQEHWGAR-ACZMJKKPSA-N 306.116 -0.771 0 40 DBAB COCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1 8299365 XKWZFPGGIIHAMJ-CABZTGNLSA-N 303.318 -0.016 0 40 DBAB biogenic,in-vitro C[C@]1(NC(=O)c2cccc(-n3cnnn3)c2)CCS(=O)(=O)C1 12810850 SQLFCDCHSHWIGA-ZDUSSCGKSA-N 321.362 -0.031 0 40 DBAB C[C@@H]1CN(S(=O)(=O)N2CCC(C(N)=O)CC2)C[C@@H](C)O1 32895355 LGTHTRWXCCHEHJ-NXEZZACHSA-N 305.400 -0.462 0 40 DBAB CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1 38020389 CMHBUYRHPHIELA-UHFFFAOYSA-N 306.384 -0.019 0 40 DBAB COCC(=O)N1CCN(CCN2C(=O)NC(C)(C)C2=O)CC1 47997742 BGRXGLVRVXTCNW-UHFFFAOYSA-N 312.370 -0.893 0 40 DBAB COCCNC(=O)CN1CCN(C(=O)Nc2ccncc2)CC1 69571292 QAIQJZLMIMHLBP-UHFFFAOYSA-N 321.381 -0.006 0 40 DBAB CCN1CCN(C(=O)NC[C@@](C)(COC)OC)C(=O)C1=O 575613093 PJLFDKHGWQLOBB-ZDUSSCGKSA-N 301.343 -0.562 0 40 DBAB O[C@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1 952844693 LHKZECGKIFCAKC-XGFWRYKXSA-N 321.312 -0.372 0 40 DBAB biogenic,in-vitro O=C1NCCC[C@H]1N1CCO[C@H](C(=O)N2CCSCC2)C1 1889098176 RLHLLRVNHJKBHJ-NEPJUHHUSA-N 313.423 -0.459 0 40 DBAB CN(C)c1cc(N2CCN(Cc3ncnn3C)CC2)ncn1 2086882997 PEPVOHUDVFFOBA-UHFFFAOYSA-N 302.386 -0.007 0 40 DBAB Cc1cccc(C)c1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O 1629838 PWGKUSPCSXEVGN-UHFFFAOYSA-N 303.274 -0.207 0 40 DBAB OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2cc(Cl)ccc2[nH]1 4353695 OTJUGWIBOBZMSV-ZNSHCXBVSA-N 302.714 -0.675 0 40 DBAB in-vitro CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 5271295 XUGGOMBANBEELH-UHFFFAOYSA-N 319.365 -0.156 0 40 DBAB CN1CCN(NC(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 9135193 GENBFUKZCTVWRJ-UHFFFAOYSA-N 301.350 -0.256 0 40 DBAB CCNC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1 29529388 POTCJTFLVDTCLY-UHFFFAOYSA-N 303.370 -0.379 0 40 DBAB CC(C)OCc1cccc(CNC(=O)NC(C(N)=O)C(N)=O)c1 45440523 LNNNFEVIAKYERE-UHFFFAOYSA-N 322.365 -0.250 0 40 DBAB C[C@H](NC(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1)C(N)=O 56586919 HFSDOYDQHFGCOV-YUMQZZPRSA-N 302.327 -0.022 0 40 DBAB CCCn1[nH]cc/c1=N\C(=O)CN1CCN(CCOC)CC1 100748219 BCBPDDJQLLYWGI-SAPNQHFASA-N 309.414 -0.083 0 40 DBAB COC[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2c1cnn2C 248013321 FPBRGNQCWIQRDB-VIFPVBQESA-N 301.368 -0.463 0 40 DBAB CC1=CC(=O)N(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)C1=O 252501703 UIBALRTWIFISMR-ZDUSSCGKSA-N 323.393 -0.226 0 40 DBAB CCN(CC)C(=O)CN1CCN([C@H](C)C(=O)NC(=N)O)CC1 330666635 WKKAFVSXYYWWKU-LLVKDONJSA-N 313.402 -0.530 0 40 DBAB COCCN1C(=O)CC[C@H]1c1nc(CNC(=O)COC)no1 1775964210 XACDRGBFINCEJB-VIFPVBQESA-N 312.326 -0.358 0 40 DBAB biogenic,in-vitro O=C(NC1CCC1)[C@@H]1CCc2c(C(=O)N3CC(O)C3)ncn2C1 2055716065 VXEBQTDFQWKAPH-SNVBAGLBSA-N 318.377 -0.069 0 40 DBAB O=S1(=O)C[C@H](O)[C@@H](N2CCN(Cc3ccccn3)CC2)C1 32865556 DHAOFMCUBKIZJY-KBPBESRZSA-N 311.407 -0.643 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCC(=O)N[C@@H]1CCCCNC1=O)CC2 78783640 IFLDTXFVVDZOBG-NWDGAFQWSA-N 320.397 -0.724 0 40 DBAB CN1CC[C@H](N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O 632490516 KKXVZAPFGRMTNI-LBPRGKRZSA-N 301.412 -0.237 0 40 DBAB OCCOCCNC[C@@H](O)COCc1ccc2c(c1)OCO2 6552515 ZWMCJNPTQWIXDH-CYBMUJFWSA-N 313.350 -0.109 0 40 DBAB CNC(=O)c1nnsc1Sc1c(C(=O)NC)nnn1C 8694861 ZYAKWUSGROBCGW-UHFFFAOYSA-N 313.368 -0.463 0 40 DBAB CCc1cc(C(=O)N2CCN(CC(=O)N(C)C)CC2)n(C)n1 19522150 LHWYDSNILFDZJE-UHFFFAOYSA-N 307.398 -0.172 0 40 DBAB CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O1 34497958 GHTKDSBSFMMOKE-IOSLPCCCSA-N 322.325 -0.600 0 40 DBAB O=C(O)C1=C2C(=O)N(CCCN3CCOCC3)C[C@@]23C[C@@H](C1)O3 45796176 YYWQTWBSBJGFAO-BZNIZROVSA-N 322.361 -0.137 0 40 DBAB CNC(=O)c1cccc(CNC(=O)CN(C)S(C)(=O)=O)c1 46214944 DFZKPBYIFJDRQZ-UHFFFAOYSA-N 313.379 -0.446 0 40 DBAB CCS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1 55214501 MNWXYQIPUXTQKV-QMMMGPOBSA-N 320.392 -0.368 0 40 DBAB NS(=O)(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 65427486 JFHSGZKKVVTUTG-UHFFFAOYSA-N 313.379 -0.221 0 40 DBAB O=C1CCSC[C@H](C(=O)N2CCC3(CC2)OCCO3)N1 75171073 FKMHDPJPOCSHRV-SNVBAGLBSA-N 300.380 -0.026 0 40 DBAB O=S1(=O)CC[C@@H](N(CCO)S(=O)(=O)c2ccccc2)C1 81568874 NFYYNPRQQAFFAR-LLVKDONJSA-N 319.404 -0.143 0 40 DBAB CCCN(CC(=O)NC)C(=O)CN(C)c1ncnc2[nH]cnc12 95955320 WPLHVOGLSFUDOG-UHFFFAOYSA-N 319.369 -0.226 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(CC(=O)NCC3CC3)C[C@H]2C)CC1 107058177 ISZASZLRQNJZPR-CZUORRHYSA-N 322.453 -0.003 0 40 DBAB O=C(CCCn1cncn1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257241444 HYBBQMINQRQDOG-UMVBOHGHSA-N 323.397 -0.601 0 40 DBAB CCCS(=O)(=O)NC[C@]1(O)CCN(c2ncccn2)C1 257249037 JGKQWWFAJUEOIM-GFCCVEGCSA-N 300.384 -0.253 0 40 DBAB Cc1nonc1OCCn1nnn(C)/c1=N\C(=O)C(F)(F)F 408822618 PMBZMDLTONYIED-MDWZMJQESA-N 321.219 -0.623 0 40 DBAB Nc1nccnc1C(=O)NCc1ccc(CS(N)(=O)=O)cc1 22279548 DKYIGJBYRPDQGA-UHFFFAOYSA-N 321.362 -0.223 0 40 DBAB CCn1cc(S(=O)(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(N)n1 37559943 MYYWLHXPHJIPEK-QMMMGPOBSA-N 322.412 -0.707 0 40 DBAB CC(C)N(CCCNc1ccc2nnnn2n1)S(C)(=O)=O 44976346 SQTRUWKJMNCHMB-UHFFFAOYSA-N 313.387 -0.009 0 40 DBAB C[C@@H](C(=O)N[C@H](C)C(N)=O)S(=O)(=O)c1ccc(F)cc1 56586920 HFSDOYDQHFGCOV-SFYZADRCSA-N 302.327 -0.022 0 40 DBAB CCn1ccnc1CN1CCN(CC(=O)N2CCNC2=O)CC1 72279610 QLADLCNZBNQCGC-UHFFFAOYSA-N 320.397 -0.428 0 40 DBAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)O[C@H](C)C(N)=O)C2=O 108848501 KEOCZBIZTDESBQ-ATEUNZGCSA-N 311.338 -0.096 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(c2nc(OC)nc(OC)n2)C1 257261058 LFNRXXKKWRRULA-VIFPVBQESA-N 310.358 -0.997 0 40 DBAB CS(=O)(=O)NCC(=O)N1CCO[C@H](c2cccc(N)n2)C1 257269665 MQWGDUQSPSWFBB-JTQLQIEISA-N 314.367 -0.887 0 40 DBAB COCC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C(C)(C)C)nn1 1549162420 UWDZQOOQTPFSND-OPQQBVKSSA-N 312.370 -0.534 0 40 DBAB OC[C@@H]1O[C@@H](n2cnc3c(N4CCCC4)ncnc32)[C@H](O)[C@@H]1O 5395591 PGUZGBYEKYPBII-CYFJXOGMSA-N 321.337 -0.962 0 40 DBAB O=S1(=O)C[C@H](O)[C@@H](NCCc2ccc3c(c2)OCCO3)C1 37487531 OUOKRIHSZSEEPG-RYUDHWBXSA-N 313.375 -0.252 0 40 DBAB C[C@@H]1CCCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1 40475770 VYCPUNJUTQPVIK-GFCCVEGCSA-N 303.428 -0.178 0 40 DBAB CCN1CCC[C@](O)(CN2CCN(S(C)(=O)=O)CC2)C1 41124091 VAICZZDSYVPUHW-CYBMUJFWSA-N 305.444 -0.590 0 40 DBAB Cc1cc(OC2CN(C(=O)c3ccc(=O)n(C)n3)C2)cc(=O)o1 206959530 PWEDNZLFBYQIGL-UHFFFAOYSA-N 317.301 -0.055 0 40 DBAB CN1C(=O)CCC[C@H]2CN(C(=O)CNS(C)(=O)=O)CC[C@H]21 257291598 QHTOVKDWEZQTCH-WDEREUQCSA-N 317.411 -0.605 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnn(C)c2)C[C@@H]1C(=O)N(C)C 257295605 QZDALOSIJMEWSP-GFCCVEGCSA-N 307.354 -0.819 0 40 DBAB O=C([C@@H]1CN(C(=O)C2CC(O)C2)[C@H]2CCO[C@H]21)N1CCCC1 1565554511 TWWDZIQBFGVRPV-LSUUEXMVSA-N 308.378 -0.004 0 40 DBAB Cc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)n2ncnc2n1 1889091490 XTJIYRNMACJLFH-NSHDSACASA-N 302.338 -0.083 0 40 DBAB O=C(Cn1cnc2ccccc2c1=O)N[C@H]1CCS(=O)(=O)C1 7268325 YMMFEKHXYXUDOB-JTQLQIEISA-N 321.358 -0.300 0 40 DBAB CS(=O)(=O)N1CCCN(Cc2nnnn2C2CC2)CC1 23004437 WVTWKHXGVCLAIK-UHFFFAOYSA-N 300.388 -0.525 0 40 DBAB COCCCNC(=O)Cn1ccc2c(nnc3ccnn32)c1=O 79481314 YQWSOOKCMPGEOO-UHFFFAOYSA-N 316.321 -0.408 0 40 DBAB Cn1cc(CN2CC[C@@H](O)[C@@H](O)[C@H](N3CCOCC3)C2)cn1 257262559 LLXJEWBSSPUHSZ-KFWWJZLASA-N 310.398 -0.952 0 40 DBAB Cn1ccc(C(=O)NC[C@@]2(O)CCCN(c3ncccn3)C2)n1 257305768 SRLVJJOFTAKNJX-HNNXBMFYSA-N 316.365 -0.029 0 40 DBAB CN(C)CC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21 306126783 FFEXCTHCVYEESX-NSHDSACASA-N 301.416 -0.002 0 40 DBAB NCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1775962954 AXEKUDWMPOBTMQ-VIFPVBQESA-N 317.301 -0.575 0 40 DBAB in-vitro Cn1cnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)cc1=O 1888844513 CFRPOGOSWZFTRZ-NSHDSACASA-N 324.406 -0.439 0 40 DBAB CC(C)[C@@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 4829756 KUBUHSVQSYPMIA-SECBINFHSA-N 307.354 -0.406 0 40 DBAB CN1C(=O)N(C)[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@@H]21 12416665 XMFICYZJZLFAAI-ODANAHCNSA-N 314.298 -0.969 0 40 DBAB NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1 20593377 UGKHWEDEMZUOSZ-UHFFFAOYSA-N 302.308 -0.136 0 40 DBAB COc1cc(CNCCNC[C@H](C)O)ccc1OCC(N)=O 22075339 HVECMGCXQCZMTO-NSHDSACASA-N 311.382 -0.381 0 40 DBAB CCCOc1ccc(OCC(=O)NC(C(N)=O)C(N)=O)cc1 42788132 HMCVYTDKUPKRHE-UHFFFAOYSA-N 309.322 -0.690 0 40 DBAB CS(=O)(=O)N1CCN(CCNC(=O)c2cccnc2)CC1 49707071 BYMJEWNPZAHPIG-UHFFFAOYSA-N 312.395 -0.611 0 40 DBAB CS(=O)(=O)N1CCN(C2CCOCC2)C[C@H](C(=O)O)C1 72344438 SUWFEMMTUQLHSD-JTQLQIEISA-N 306.384 -0.557 0 40 DBAB CN(C)c1ccc(O[C@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C2)nn1 225442788 AEHMYLYSSAJXDN-QWRGUYRKSA-N 319.365 -0.199 0 40 DBAB O=C(O)CCN(C[C@H]1CCCO1)C(=O)[C@H]1CCS(=O)(=O)C1 532003405 XNTWJVCORJXEMT-WDEREUQCSA-N 319.379 -0.097 0 40 DBAB CC(C)CNC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C 7029301 YZOJJQQNWWHZIT-VIFPVBQESA-N 307.354 -0.233 0 40 DBAB Cc1nn(-c2ccccc2)nc1C(=O)NCCNS(C)(=O)=O 12867339 BYSUUWDEAYWCRE-UHFFFAOYSA-N 323.378 -0.145 0 40 DBAB CC(=O)N[C@@H](C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)C(C)C 29191196 BPEPTRFOJRYLKR-VXGBXAGGSA-N 319.427 -0.313 0 40 DBAB NC(=O)C(NC(=O)NC[C@H]1CCCc2ccccc21)C(N)=O 29729673 JDMLLFIDDMYJAV-SNVBAGLBSA-N 304.350 -0.255 0 40 DBAB COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1OC 36965678 XTPBKMQOZCMKMD-MRVPVSSYSA-N 305.308 -0.572 0 40 DBAB Cn1c(=O)c2nc(Br)n(CCO)c2n(C)c1=O 40497236 AUQOVAFOAKYAJH-UHFFFAOYSA-N 303.116 -0.812 0 40 DBAB CCN(CC(=O)NC)C(=O)Cn1c(=O)n(C)c2ccccc21 40539470 VBNKEWFHCUAHJD-UHFFFAOYSA-N 304.350 -0.066 0 40 DBAB CCN(Cn1nc2ccccn2c1=O)[C@H]1CCS(=O)(=O)C1 54357711 ZZTXNJDQMOPHFY-NSHDSACASA-N 310.379 -0.038 0 40 DBAB C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2cnn(C)c2)C[C@H]1C 71864551 BIQHYRPRUNZTMM-ZIAGYGMSSA-N 323.441 -0.235 0 40 DBAB COCCn1c(NC(=S)NC(=O)C2CC2)cc(O)nc1=O 3305570 MDGKLASUZASITL-UHFFFAOYSA-N 312.351 -0.182 0 40 DBAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4521847 IHNHAHWGVLXCCI-MROQNXINSA-N 318.278 -0.299 0 40 DBAB C[C@@H](Sc1ncccn1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 8734201 CFMAXNHCWXTRTB-SSDOTTSWSA-N 321.362 -0.180 0 40 DBAB CCOC(=O)C1CCN(CC(=O)NC(=O)NCCOC)CC1 16476173 VWVBTJOYHFRAOL-UHFFFAOYSA-N 315.370 -0.266 0 40 DBAB O=C(Nc1ccc(Cl)cn1)C(=O)N1CCN(CCO)CC1 20623259 UUBBVKWJIMCITL-UHFFFAOYSA-N 312.757 -0.190 0 40 DBAB CC(=O)N1CCCN(C(=O)Cn2nc3ccccn3c2=O)CC1 44868493 DBLFMEBMEVLQGH-UHFFFAOYSA-N 317.349 -0.423 0 40 DBAB CC(C)N1C[C@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1=O 46199433 UAKXFTFJZIBJOJ-GHMZBOCLSA-N 302.396 -0.206 0 40 DBAB COC[C@@H](C)N(C)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 48232026 VBHKGOLULKEIIC-SECBINFHSA-N 320.349 -0.261 0 40 DBAB C[C@H](C(=O)N1CCOCC1)N1CCN(Cc2nccn2C)CC1 69415307 JSWFMOBIHICSFW-CQSZACIVSA-N 321.425 -0.215 0 40 DBAB COc1nn(C)cc1C(=O)N1CCN(C[C@@H](O)C2CC2)CC1 85436690 SSVRHOYCVMCIEF-CYBMUJFWSA-N 308.382 -0.043 0 40 DBAB CN1CCN(CCO)C(=O)C12CCN(c1ncccn1)CC2 96230101 GTYVKZZVEQPRQF-UHFFFAOYSA-N 305.382 -0.418 0 40 DBAB C[C@@H](NC(=O)CN[C@@](C)(C(N)=O)c1ccccc1)C(=O)N(C)C 101548463 GUAHHKDJRSULBL-BDJLRTHQSA-N 320.393 -0.430 0 40 DBAB CCn1nncc1CNS(=O)(=O)N1CCC(C(=O)O)CC1 530148663 JQKQQWUURSNQJM-UHFFFAOYSA-N 317.371 -0.571 0 40 DBAB O=C(CCn1ncc2ccccc21)NC[C@@H]1COC[C@@H](O)[C@H]1O 585283732 DFWVLIQTWPFQPF-XPKDYRNWSA-N 319.361 -0.089 0 40 DBAB NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 2575131 AOLHUMAVONBBEZ-STQMWFEESA-N 309.366 -0.040 0 40 DBAB endogenous,in-man Cc1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 4337489 PAIOLHKUCPDOQI-UHFFFAOYSA-N 323.374 -0.129 0 40 DBAB C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)C(N)=O 5041015 KEOCZBIZTDESBQ-ITMYJUKJSA-N 311.338 -0.096 0 40 DBAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 5860585 HQWFNXDXPDQULM-UHFFFAOYSA-N 312.303 -0.880 0 40 DBAB CN(CC(=O)NC1CC1)C(=O)CSc1nnnn1C1CC1 9514822 OLYUFOJOEMKMIX-UHFFFAOYSA-N 310.383 -0.163 0 40 DBAB Cn1c(=O)ccn(CC(=O)NCCN2CCCCCC2=O)c1=O 32310232 UPGRKTYYGGRIGE-UHFFFAOYSA-N 322.365 -0.934 0 40 DBAB COC[C@@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 40489762 UNWLUGFSGUPIFP-MRVPVSSYSA-N 306.322 -0.603 0 40 DBAB CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cccnc1N 72350923 IEXIFEFCHZHPMX-GFCCVEGCSA-N 305.382 -0.055 0 40 DBAB CC(=O)N1CCCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 89930534 STUYLIDCSXXBQP-LBPRGKRZSA-N 317.411 -0.315 0 40 DBAB CCOC(=O)c1c[nH]c2nc(SCC(=O)OC)nn2c1=N 101296670 JWSWXNZDWUQTNK-UHFFFAOYSA-N 311.323 -0.021 0 40 DBAB CC[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1C[C@H](C)O 106906768 CAZZQLWPBIYFPP-QWHCGFSZSA-N 324.425 -0.639 0 40 DBAB CN(C)C(=O)COc1ccc(S(=O)(=O)NCCO)cc1F 226686802 QKHXRRSNNASQSK-UHFFFAOYSA-N 320.342 -0.437 0 40 DBAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)Cn1cccn1 257225019 FEMMHYCGSOFQQM-HNNXBMFYSA-N 316.365 -0.227 0 40 DBAB Cc1nn(C)cc1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257293173 QOKZVDVNFAHDEV-MGPQQGTHSA-N 308.382 -0.318 0 40 DBAB Cn1c(O)ncc(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1=O 262820794 PQDDSCLHTREFCF-UHFFFAOYSA-N 321.293 -0.246 0 40 DBAB CCNC(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1 3320155 TWOPYZJZZYWQBH-UHFFFAOYSA-N 300.336 -0.112 0 40 DBAB CO[C@H]1O[C@@H](CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4156416 OBVFJYUDIWPVKD-CLPYTZEMSA-N 320.294 -0.855 0 40 DBAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NOC)c1 23041162 LNTKIDWIAVGXSY-UHFFFAOYSA-N 317.367 -0.444 0 40 DBAB C[C@H](Cc1c(F)cccc1F)NC(=O)NC(C(N)=O)C(N)=O 71819668 INEYMAXGFCPRTG-ZCFIWIBFSA-N 314.292 -0.466 0 40 DBAB CN(CC(=O)NC[C@@H]1COCCO1)c1ncnc2[nH]cnc12 95954341 SIFNLLDKLOKCDT-SECBINFHSA-N 306.326 -0.679 0 40 DBAB CC(=O)NC1CCN(C[C@]2(O)CCN(C(=O)C3CC3)C2)CC1 257296214 RBTBEAIHCKNACT-MRXNPFEDSA-N 309.410 -0.040 0 40 DBAB O=C(Cc1ccncc1)N1CC[C@](O)(CN2CCOCC2)C1 257341020 ZIMHRVNZJBIUEL-INIZCTEOSA-N 305.378 -0.080 0 40 DBAB CC1=NN(CCO)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 4316640 XLXDFSXXIAREOE-MRVPVSSYSA-N 306.326 -0.817 0 40 DBAB O=C(CNCC1CC1)N1CCN(C(=O)CNCC2CC2)CC1 4895360 RDQQIYZKEGXVKD-UHFFFAOYSA-N 308.426 -0.344 0 40 DBAB CCN(C(=O)CSc1nnnn1C)[C@@H]1CCS(=O)(=O)C1 8130145 CDKFAJXOYDMROR-MRVPVSSYSA-N 319.412 -0.662 0 40 DBAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCO 16187848 MRQJBHPALAUXHH-UHFFFAOYSA-N 320.342 -0.437 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)CCn2nnc3ccccc3c2=O)C1 41131579 IOUNUMACVDJGTA-JTQLQIEISA-N 315.333 -0.485 0 40 DBAB O=C(COCC1CC1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 69481524 XVQBIRRBDQQONW-CHWSQXEVSA-N 316.423 -0.209 0 40 DBAB CCN(CC)S(=O)(=O)CCNC(=O)c1nccnc1N 69841704 LDMPIIITGNSUFM-UHFFFAOYSA-N 301.372 -0.540 0 40 DBAB COCCOC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@@H](C)O 71921351 ACIDHNQUOUCICT-SCZZXKLOSA-N 323.392 -0.035 0 40 DBAB O=C(N[C@H]1C[C@@H](CO)[C@H](O)C1)c1cccc(-n2cnnn2)c1 85468357 MALGTKRYOJFOPD-GMXVVIOVSA-N 303.322 -0.476 0 40 DBAB Cc1nnn2c1CO[C@H](CNS(=O)(=O)c1cn(C)cn1)C2 96199160 KWVKJLCJHDKYIH-SECBINFHSA-N 312.355 -0.803 0 40 DBAB CCN1C[C@]2(COCCN(Cc3cnn(C)c3)C2)OCC1=O 96241199 UTJFNAQBRRAGIW-OAHLLOKOSA-N 308.382 -0.130 0 40 DBAB CC(=O)n1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(=O)[nH]c1=O 100120630 XLYVPLHMGWNYRJ-UUTMEEIUSA-N 315.285 -0.492 0 40 DBAB biogenic,in-vitro COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cnn1C 102596001 TXBDLQIHDAPXIX-KYXWUPHJSA-N 305.290 -0.127 0 40 DBAB O=c1[nH]nc2n(c1=O)C[C@]1(CCN(Cc3ccccn3)C1)OC2 306131731 KNYZXMJATBFOLX-OAHLLOKOSA-N 315.333 -0.499 0 40 DBAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C1 514288761 DQTLJEPIWPYAKL-JKSUJKDBSA-N 316.405 -0.067 0 40 DBAB biogenic,in-vitro Cn1nc(N2CCN(c3ncnc4[nH]cnc34)CC2)ccc1=O 2086988597 ZAYBCDLCGKBMGZ-UHFFFAOYSA-N 312.337 -0.227 0 40 DBAB CCCn1c(N)c(C(=S)NC(=O)C2CC2)c(=O)n(C)c1=O 3371691 BYQHYIAVLJVXKE-UHFFFAOYSA-N 310.379 -0.259 0 40 DBAB NC(=O)C1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1 20731848 VVGOUSIHQCMYCK-UHFFFAOYSA-N 300.322 0.000 0 40 DBAB O=C(O)COCC(=O)NCCNc1nnnn1-c1ccccc1 44980437 CDUPINOAXYCPEI-UHFFFAOYSA-N 320.309 -0.708 0 40 DBAB Cc1nnc2n1CCN(CC(=O)N(C)Cc1cnn(C)c1)C2 69592429 IATZSELAZFWLOG-UHFFFAOYSA-N 303.370 -0.206 0 40 DBAB COc1ccccc1CNC(=O)C(=O)NCC1(O)CCOCC1 70639011 SLDRGTMMGNDPMH-UHFFFAOYSA-N 322.361 -0.031 0 40 DBAB CN(C)C[C@@H](O)CNS(=O)(=O)c1ccc2c(c1)OCCO2 72257228 JQGDHOOSEDWZSS-JTQLQIEISA-N 316.379 -0.341 0 40 DBAB OC[C@@H]1O[C@H](NC(=S)OC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O 585162600 ZVODTJXEIOKKBX-MJDLHHQISA-N 321.395 -0.990 0 40 DBAB O=C1CN(CC(=O)Nc2ccccc2N2CCOCC2)CCN1 3344951 WFADUQLLVOIQQW-UHFFFAOYSA-N 318.377 -0.107 0 40 DBAB COC(CNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1)OC 5352640 AHHIRDIRERBISM-SNVBAGLBSA-N 316.354 -0.477 0 40 DBAB CN(C)c1nc(N)nc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1 12414060 LQFBCDVGQQDJKM-IUCAKERBSA-N 302.338 -0.029 0 40 DBAB CN(CCCC(=O)O)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 37456104 VWWHVOBDUSSBGX-JTQLQIEISA-N 306.384 -0.019 0 40 DBAB CNC(=O)c1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1 40500897 UEUXKMZHEJBIJQ-UHFFFAOYSA-N 316.317 -0.787 0 40 DBAB CN(C)S(=O)(=O)N1CCN(C(=O)Nc2nncs2)CC1 43129387 XTVOJJYPLKRTPT-UHFFFAOYSA-N 320.400 -0.506 0 40 DBAB CC(C)c1cc(C(=O)NC(C(N)=O)C(N)=O)nn1C(C)(C)C 45063654 UJNCLMAXEOOFSI-UHFFFAOYSA-N 309.370 -0.170 0 40 DBAB CN(CC(=O)NCCc1ccc2c(c1)OCO2)S(C)(=O)=O 46167351 QWCXJPYSEGEEKT-UHFFFAOYSA-N 314.363 -0.035 0 40 DBAB C[C@H](COc1ccccc1F)NC(=O)NC(C(N)=O)C(N)=O 56855496 UENBKUSNZHPHQX-SSDOTTSWSA-N 312.301 -0.769 0 40 DBAB CNC(=O)CN1CCC(NC(=O)N[C@@H](C)Cn2ccnc2)CC1 65451726 HIFANYDEWJRYAF-LBPRGKRZSA-N 322.413 -0.219 0 40 DBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)CC3CC3)[C@H]2O)CC1 257296103 RBGDCSFUHSOTSN-IIAWOOMASA-N 309.410 -0.041 0 40 DBAB C[C@@H](NC(=O)CNC(=O)c1cnc2ccccc2n1)C(=O)O 8649682 WWQUJYPWBWCTNM-MRVPVSSYSA-N 302.290 -0.051 0 40 DBAB CC[C@@](C)(CNS(=O)(=O)N1CCOCC1)N1CCOCC1 44934007 SNUDAONKDRUSFF-ZDUSSCGKSA-N 321.443 -0.346 0 40 DBAB O=C(NCCCN1CCOCC1)c1cnc2n(c1=O)CCS2 46930574 SVWBOJZRIMEGAZ-UHFFFAOYSA-N 324.406 -0.199 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)NC[C@H]2CCCO2)C1 48264836 DGPVAAPGXNXFHI-GHMZBOCLSA-N 305.400 -0.111 0 40 DBAB Cc1cc(O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O)ccc1Cl 51348772 XRFXQQBSWQPFNS-ZETCQYMHSA-N 313.741 -0.129 0 40 DBAB C[C@@H](C(=O)O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 51659084 JJMIXTXHDBLZQQ-JTQLQIEISA-N 313.379 -0.071 0 40 DBAB CCN(CC)C(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 89967699 GVJKCZSPTZHHEA-NWDGAFQWSA-N 319.427 -0.464 0 40 DBAB COC(=O)[C@H](CC(C)C)OC(=O)CN1CCS(=O)(=O)CC1 95943906 QITLRKASJGRIBW-NSHDSACASA-N 321.395 -0.152 0 40 DBAB CN(C)CCOC[C@H]1CN(C(=O)N(C)C)Cc2nnn(C)c21 96060690 HYUYWNPZQDRFTP-LLVKDONJSA-N 310.402 -0.026 0 40 DBAB CC1(C)OC(=O)C[C@H]1C(=O)N1CCN(S(C)(=O)=O)CC1 96116623 RTNUIOBIRCAENY-VIFPVBQESA-N 304.368 -0.568 0 40 DBAB Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O)S2)cc1 248070365 GODHYXNVUBFUCZ-ZHFVHPGNSA-N 312.391 -0.217 0 40 DBAB CCS(=O)(=O)N(C)C[C@@]1(O)CCN(c2cnccn2)C1 257330477 XOPGZSJQONHXPG-LBPRGKRZSA-N 300.384 -0.301 0 40 DBAB O[C@@H]1COC[C@@H]1N1CCN(c2cc(-n3cccn3)ncn2)CC1 2087122927 UULGNGLIKKMCFA-QWHCGFSZSA-N 316.365 -0.456 0 40 DBAB C[C@H]1CN(C(=O)CNC2=NS(=O)(=O)c3ccccc32)CCO1 11454647 LBJSHOZSSCQIOP-JTQLQIEISA-N 323.374 -0.028 0 40 DBAB NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(O)c(C(=O)O)c1 13269902 FGLWRNNFMXEKQJ-VIFPVBQESA-N 314.319 -0.271 0 40 DBAB NC(=O)Cc1ccc(OC[C@@H](O)CNN2CCOCC2)cc1 19168990 YVBBHRUQSXQQAD-ZDUSSCGKSA-N 309.366 -0.709 0 40 DBAB O=C1CC[C@H](C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)N1 48345308 GLICFWKBLIUUCV-JHJVBQTASA-N 311.382 -0.882 0 40 DBAB CCn1nc2c(cc1=O)CN(CCN1C(=O)CNC1=O)CC2 76064356 VYJJOVIOPRDXRB-UHFFFAOYSA-N 305.338 -0.827 0 40 DBAB CS(=O)(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206910537 CJQLPNXIWHCPAH-UHFFFAOYSA-N 309.355 -0.861 0 40 DBAB Cc1noc(C)c1S(=O)(=O)N1CC(N2C(=O)COC2=O)C1 245131246 VKOKEIDQIXTGSF-UHFFFAOYSA-N 315.307 -0.357 0 40 DBAB CC(=O)N1CCC(N2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1 257219265 DGFCTOBQQSBKQK-ZDUSSCGKSA-N 310.398 -0.737 0 40 DBAB O=C(NCc1ccco1)C(=O)NC[C@@]1(OCCO)CCOC1 1565520031 ZBZDOIFLKXGPAD-AWEZNQCLSA-N 312.322 -0.820 0 40 DBAB CC(=O)c1cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1 20005095 OEXWAECXFKHOFE-JTQLQIEISA-N 314.319 -0.504 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NCCc2ccccn2)CC1 40476367 GDCJWKWLHKVHFR-UHFFFAOYSA-N 312.395 -0.089 0 40 DBAB CC(=O)N1CCN(CCNC(=O)Cn2nc(C)cc2C)CC1 46823171 HEBSLRJHNWLICL-UHFFFAOYSA-N 307.398 -0.220 0 40 DBAB CN(C)[C@@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)c1ccco1 47648535 GUFAMLDBMFLLKI-UWVGGRQHSA-N 308.338 -0.013 0 40 DBAB CC1(C)NC(=O)N(CCN2CCC(N3CCNC3=O)CC2)C1=O 52217472 KJPWUROGPZMWJY-UHFFFAOYSA-N 323.397 -0.194 0 40 DBAB CCCCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C 62720572 VWBBEIWMFMVQSC-UHFFFAOYSA-N 320.397 -0.357 0 40 DBAB CCCn1nc(C(=O)N2CCCN(CC(N)=O)CC2)ccc1=O 71829399 NXHGBFUNROMOQH-UHFFFAOYSA-N 321.381 -0.714 0 40 DBAB C[C@@]1([C@@H]2CCCN(CC(=O)NCC3CC3)C2)NC(=O)NC1=O 72300694 ZPHQCIFLWICLAR-ABAIWWIYSA-N 308.382 -0.177 0 40 DBAB CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)C2CC2)CC1 96099668 KNUMBLNSPSXBCC-UHFFFAOYSA-N 324.424 -0.896 0 40 DBAB Cn1ncc2c(=O)[nH]c(N3CCN(C[C@H]4CCCO4)CC3)nc21 96453204 YPJVNBLBNFTJLX-LLVKDONJSA-N 318.381 -0.042 0 40 DBAB CC(C)NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 1426673 RJSBILDVSXDWSX-UHFFFAOYSA-N 311.363 -0.076 0 40 DBAB NC(=O)c1csc([C@@H]2O[C@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)n1 5519184 QBHWWMZXXHSMPP-ZTYPAOSTSA-N 322.235 -0.441 0 40 DBAB CC(C)Cn1c(NC[C@@H](C)O)nc2c1c(=O)n(C)c(=O)n2C 12232568 BKOLBFKTDDLKKH-SECBINFHSA-N 309.370 -0.118 0 40 DBAB Nc1nccnc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 22695194 YPUNICXQXDVDED-UHFFFAOYSA-N 304.354 -0.905 0 40 DBAB O=C1CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CCN1 23420878 XXINZHSMWUATQZ-UHFFFAOYSA-N 316.317 -0.962 0 40 DBAB CCN1C[C@@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1=O 46333439 ZHYQYLQUAZKLBN-JTQLQIEISA-N 317.411 -0.605 0 40 DBAB Cc1cc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)n(C)n1 71827102 KGNTZCHGJWQBKV-JTQLQIEISA-N 300.384 -0.118 0 40 DBAB NC(=O)[C@@H]1CCCCN1C(=O)CN[C@H]1CCc2ncnn2C1 71871728 CPAATEFZWYNGGV-QWRGUYRKSA-N 306.370 -0.951 0 40 DBAB CC[C@@H]1CN(C(=O)CN2C(=O)N[C@]3(CCOC3)C2=O)CCO1 89949235 IYCBCFJPKKCCBK-YGRLFVJLSA-N 311.338 -0.665 0 40 DBAB CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnnc1)CCO2 96049915 ZBAWEYRAVIEMDY-OAHLLOKOSA-N 320.349 -0.434 0 40 DBAB Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)CCC(=O)O)cn1 96246054 HCYFFZSNKCZPES-MNOVXSKESA-N 306.322 -0.009 0 40 DBAB O=C(O)[C@@H]1[C@@H]2C(=O)N([C@H]3CN4CCC3CC4)C[C@@]23C=C[C@H]1O3 100899266 RLJSXOYOJXBROB-SMTWKSNJSA-N 304.346 -0.053 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)N(C)C)C2)CN1CC1CC1 306131876 KRVCQYRQMIKSON-GFCCVEGCSA-N 310.398 -0.421 0 40 DBAB C[C@]1(NC(=O)Nc2cnc(O)nc2O)CCS(=O)(=O)C1 575421360 PGGIGBLMAKPCTM-JTQLQIEISA-N 302.312 -0.414 0 40 DBAB COC(=O)[C@H]1C[C@@H](N2CCCC2)CCN1S(=O)(=O)N(C)C 2055732412 INUFXZVNLOHDSZ-NWDGAFQWSA-N 319.427 -0.105 0 40 DBAB Nc1cc(N)nc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 3531497 KVIZDZHGMZUXQN-ZCFIWIBFSA-N 317.396 -0.964 0 40 DBAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 14189196 VIYGWMMMFNJHMP-AOOOYVTPSA-N 315.395 -0.249 0 40 DBAB O=C1CNC(=O)N1C[C@@H](O)CN1C(=O)c2ccccc2C1=O 25115567 CYEMBMOCBVVIQS-MRVPVSSYSA-N 303.274 -0.805 0 40 DBAB C[C@H](Cn1cccn1)NC(=O)[C@H]1CCCN1S(C)(=O)=O 42369096 CJHWXINIEVAOBP-GHMZBOCLSA-N 300.384 -0.188 0 40 DBAB C[C@H](CNC(=O)Cn1cnc2c(cnn2C)c1=O)N1CCCC1 46408502 JPTYFNFSYGWNRS-LLVKDONJSA-N 318.381 -0.270 0 40 DBAB CC(C)N(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)CC1CC1 58167817 RJEOVAYUKPSPCA-UHFFFAOYSA-N 308.382 -0.031 0 40 DBAB Cc1cc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)n(C)n1 71818874 XYUSEDBJYBHIJV-SNVBAGLBSA-N 300.384 -0.118 0 40 DBAB COCCN1CCC(CNC(=O)Cn2cccnc2=O)CC1 89414305 BDXFKIGXGGRGHR-UHFFFAOYSA-N 308.382 -0.282 0 40 DBAB CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@@H]21 96184976 CZTAPGUNDOYGMN-AXFHLTTASA-N 301.368 -0.156 0 40 DBAB O=C1CN([C@@H]2CCC[C@@H](NC(=O)c3ccncc3)[C@H]2O)CCN1 257293521 QPVVULGJVDNZJM-UMVBOHGHSA-N 318.377 -0.475 0 40 DBAB CC(C)CN1CC2(C1)CN(C(=O)CCO)C[C@@H]1C[C@@H](O)CN12 514289936 QKOWHMDGHRDYPE-UONOGXRCSA-N 311.426 -0.643 0 40 DBAB biogenic,in-vitro CO[C@H]1CN(C(=O)CN(C)Cc2ccncc2)C[C@@H]1CC(N)=O 585279606 WAHKSYVPMBFIOO-KBPBESRZSA-N 320.393 -0.138 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)Cn2ccccc2=O)CC1 44777631 LOQRGFMFBSRRRN-UHFFFAOYSA-N 313.379 -0.612 0 40 DBAB COC(=O)c1c(N2C(=O)[C@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cnn1C 101590620 TXBDLQIHDAPXIX-XKNYDFJKSA-N 305.290 -0.127 0 40 DBAB COc1cncc(O[C@H]2CCCN(C(=O)CNC(C)=O)C2)n1 225499400 PEFSLGPIBTZOQS-NSHDSACASA-N 308.338 -0.009 0 40 DBAB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CN)C(=O)O 242548220 LDSCKAFOWJVKAX-LOWVWBTDSA-N 313.331 -0.045 0 40 DBAB Cc1nccc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)n1 257298085 RKBMROYYMFABRP-CHWSQXEVSA-N 302.338 -0.517 0 40 DBAB CCn1ncc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1C 257330962 XQUADICRVLBKRU-GHMZBOCLSA-N 302.400 -0.493 0 40 DBAB CN(C)C(=O)[C@@H]1COC2(CN(C(=O)C3(F)CCC3)C2)CN1C 575403157 DQZHCLCSBMTLEP-NSHDSACASA-N 313.373 -0.122 0 40 DBAB NC(=O)[C@H]1CC(C(=O)N2CCNC(=O)C2)=NN1c1ccccc1 30576823 IHWBSECZGAYIKR-GFCCVEGCSA-N 315.333 -0.935 0 40 DBAB CNCCCNC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1 40268080 LFLSVRIDJZTWCG-UHFFFAOYSA-N 317.353 -0.365 0 40 DBAB CN(C)CCNC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21 40287422 VHKHLBUEODWJCE-LBPRGKRZSA-N 304.350 -0.502 0 40 DBAB COCCn1cc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 42869923 KDBVTOIHQVGGAW-SECBINFHSA-N 302.356 -0.162 0 40 DBAB Cc1cc(C)n2nc(CC(=O)NCCN3CCOCC3)nc2n1 65554430 JBBDDSCYXQEVAE-UHFFFAOYSA-N 318.381 -0.268 0 40 DBAB O=C1CCSC[C@@H](C(=O)N2CCN(c3ncccn3)CC2)N1 75171378 RBLCBUXAHGHDJM-NSHDSACASA-N 321.406 -0.253 0 40 DBAB Nc1c(C(=O)OCC(=O)NCc2ccccc2)[nH]c(=O)[nH]c1=O 95351884 HHOYBXOKKGMZTI-UHFFFAOYSA-N 318.289 -0.881 0 40 DBAB CCN(CC)CC(=O)N1CCN(c2cc(=O)n(C)c(O)n2)CC1 1548462334 ZGGLGUXQEWEEOA-UHFFFAOYSA-N 323.397 -0.524 0 40 DBAB NC(=O)c1ccsc1NC(=O)COC(=O)C1=NNC(=O)CC1 6238344 OIJAUDIJGPFDHL-UHFFFAOYSA-N 324.318 -0.405 0 40 DBAB Cc1n[nH]c(=O)nc1NCCc1ccc(S(N)(=O)=O)cc1 12202040 KEOGLMLFTGBRDQ-UHFFFAOYSA-N 309.351 -0.225 0 40 DBAB C[C@H](CN1CCOCC1)NC(=O)[C@@H]1CCCN1S(C)(=O)=O 44940452 IWOCZDDKZKFNDE-NEPJUHHUSA-N 319.427 -0.753 0 40 DBAB O=CN1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1 101717602 QUZKMLRGMNVFJZ-UHFFFAOYSA-N 300.318 -0.432 0 40 DBAB Cn1cc(N2CC[C@@H](N3C(=O)[C@H]4CCCN4C3=O)C2=O)cn1 253429539 DBWTUWJGURCDRK-GHMZBOCLSA-N 303.322 -0.048 0 40 DBAB O=S(=O)(NCc1cn(-c2ccncc2)nn1)N1CCOCC1 390830297 KBEMFPRRAZPTGF-UHFFFAOYSA-N 324.366 -0.671 0 40 DBAB Cc1cncnc1N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1 1776008802 NWSMWQSWIOMJNN-UHFFFAOYSA-N 316.365 -0.491 0 40 DBAB CN(CC(=O)N1CCN(Cc2ccco2)CC1)S(C)(=O)=O 46042702 VIAQOWUFSDGZEL-UHFFFAOYSA-N 315.395 -0.185 0 40 DBAB NC(=O)CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 95443424 MCMXBIWNYIKVDM-NSHDSACASA-N 304.306 -0.475 0 40 DBAB CNC(=O)[C@]1(CCCc2cnccn2)CCCN1CC(N)=O 257335270 YJKUHVXYNUFNPS-HNNXBMFYSA-N 305.382 -0.135 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)C3CC3)CC[C@@H]2C1 2055730254 QCHWYBOHXXLKJZ-VXGBXAGGSA-N 302.396 -0.095 0 40 DBAB COC(=O)Cn1c(=O)c2ccccc2n(CC(=O)OC)c1=O 1077843 MWTHPHBAVHYHPJ-UHFFFAOYSA-N 306.274 -0.491 0 40 DBAB CC1(C)OCC(CO)(Nc2nc(N3CC3)nc(N3CC3)n2)CO1 1562567 QKBGEGKCGLXDSG-UHFFFAOYSA-N 322.369 -0.563 0 40 DBAB CCNC(=O)CNC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 9460221 PIKWHAFPQHJODA-MEBBXXQBSA-N 324.381 -0.261 0 40 DBAB COCCNC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12 10340464 AACNDQPIBIHJCU-UHFFFAOYSA-N 304.306 -0.585 0 40 DBAB O=C(Cn1nnc(-c2ccccc2)n1)N[C@H]1CCS(=O)(=O)C1 12695139 MPQBQZIGWLZGBQ-NSHDSACASA-N 321.362 -0.357 0 40 DBAB O=C(c1ccc(=O)[nH]n1)N1CCC(CN2CCOCC2)CC1 40539526 JUBJIHZSQBVQGF-UHFFFAOYSA-N 306.366 -0.046 0 40 DBAB COCCCCNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 44943768 ACXIROZXZPEUOT-UHFFFAOYSA-N 320.349 -0.211 0 40 DBAB CCOC(=O)[C@H](CSC(=O)CCO[N+](=O)[O-])NC(C)=O 68605721 IQKSXZLWQBXCJN-QMMMGPOBSA-N 308.312 -0.088 0 40 DBAB O=C([C@@H]1CN(c2ccc3nncn3n2)CCO1)N1CCOCC1 1889125039 DUAMYDGEFJNEGX-NSHDSACASA-N 318.337 -0.812 0 40 DBAB NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 12538970 VYDVSNWCFWOAMR-CYBMUJFWSA-N 305.334 -0.402 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 16217299 YTJWMINQNUOLBQ-VIFPVBQESA-N 302.308 -0.698 0 40 DBAB CC1(C)NC(=O)N(CC(=O)N[C@H]2CCc3nccn3C2)C1=O 72278556 DNBTYXRHOKFUIY-VIFPVBQESA-N 305.338 -0.356 0 40 DBAB O=C(NCc1cc[nH]n1)NC[C@H]([C@@H]1CCOC1)N1CCOCC1 89765089 LCPDWVVFTSRXPL-TZMCWYRMSA-N 323.397 -0.054 0 40 DBAB O=C1NCC(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]12 91690617 KTDXAWNNDPGABG-LBPRGKRZSA-N 303.318 -0.034 0 40 DBAB CN(C)C(=O)CN1CCC2(CCN(S(C)(=O)=O)CC2)C1=O 96046864 RUAQZYVFIPCMAM-UHFFFAOYSA-N 317.411 -0.651 0 40 DBAB COCC(=O)N[C@H]1COCCC12CCN(S(C)(=O)=O)CC2 96219034 VOVKKQKKVIEPAQ-NSHDSACASA-N 320.411 -0.420 0 40 DBAB O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)c1cccc(-n2cnnn2)c1 107286197 MALGTKRYOJFOPD-MDZLAQPJSA-N 303.322 -0.476 0 40 DBAB CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@@H]2[C@@]14C 169660866 RYEFFICCPKWYML-AUWHWVARSA-N 310.302 -0.867 0 40 DBAB biogenic,in-vitro CCOC(=O)C1CCN(C(=O)CNC(=O)c2ccnn2C)CC1 227115003 IQUYPMMHQYWULV-UHFFFAOYSA-N 322.365 -0.048 0 40 DBAB Cc1nc(C2CCN([C@H]3COC[C@H]3O)CC2)ncc1C(N)=O 257276840 NVJBTTLXDBRJEB-QWHCGFSZSA-N 306.366 -0.177 0 40 DBAB O=C(CN1CCOCC1)N1CC(F)(F)C[C@@]2(CCNC2=O)C1 585093232 JYGOPWJIFOHOML-ZDUSSCGKSA-N 317.336 -0.308 0 40 DBAB CN(C)CCN1C[C@H]2CN(C(=O)c3csnn3)C[C@H]2C1=O 1565544434 KOLHSNNLMQIDJI-VHSXEESVSA-N 309.395 -0.370 0 40 DBAB O=C(CN1C(=O)CCC1=O)Nc1nnc(C2=COCCO2)o1 4107224 XWBGZLUBVHKVIT-UHFFFAOYSA-N 308.250 -0.498 0 40 DBAB CCNC(=O)C(=O)Nc1cc(C)nn1-c1nc(CC)cc(=O)[nH]1 9037602 TUWCCCRAAHYVNF-UHFFFAOYSA-N 318.337 -0.099 0 40 DBAB COCCCn1c(S[C@@H](C)C(=O)NC(N)=O)n[nH]c1=O 9155451 UGFZLZIKNAPYLA-LURJTMIESA-N 303.344 -0.717 0 40 DBAB C[C@@H](O)CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 17113772 CQWZPWYIHVYPPJ-MRVPVSSYSA-N 304.306 -0.964 0 40 DBAB CC(C)CNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 43163804 JPFWZGMCLBMEAU-KXUCPTDWSA-N 323.353 -0.172 0 40 DBAB CN1CC[C@@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1=O 44778352 FVWMHNMHBBWRIT-SNVBAGLBSA-N 317.411 -0.605 0 40 DBAB O=S(=O)(N1CCNCC1)N1CCN(Cc2ccccc2)CC1 64875656 NCDUGDAPONNFTA-UHFFFAOYSA-N 324.450 -0.046 0 40 DBAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCN1CCOCC1 69416428 HGJDNNHXWDFVOO-LBPRGKRZSA-N 319.427 -0.751 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cccnc2)C[C@H](C(=O)O)C1 72344435 SBHSKKJOZNMAGK-LBPRGKRZSA-N 313.379 -0.140 0 40 DBAB Cc1cc(C)c(CNC(=O)Nc2cnn(CC(N)=O)c2)c(=O)[nH]1 75121335 MEWUXURXRRZLSX-UHFFFAOYSA-N 318.337 -0.005 0 40 DBAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CNC(=O)N1 89969241 JPXQWQHSTJWAGL-NSHDSACASA-N 315.333 -0.047 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)N(C)CCO)cc1C 96193180 NVPDZCHMDWCAQX-UHFFFAOYSA-N 316.379 -0.267 0 40 DBAB CC1=C[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@@]1(C)[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@H]21 104065745 XDDWCCDVUYVUIR-ZDQKGEABSA-N 300.314 -0.394 0 40 DBAB C[C@H](O)CN1CCN(C[C@H](O)CN2C[C@H](C)O[C@H](C)C2)CC1 106869214 CYZCTXFFPOVFLI-JONQDZQNSA-N 315.458 -0.545 0 40 DBAB CCc1cc(C(=O)N2CCN(C(C)=O)C[C@@H](C(N)=O)C2)no1 257208655 BNAVJDIIZCLGSC-SNVBAGLBSA-N 308.338 -0.357 0 40 DBAB Cc1ccc(S(=O)(=O)N(CCO)CCO)cc1C(=O)O 4303098 VPKVVMTURZZXSE-UHFFFAOYSA-N 303.336 -0.331 0 40 DBAB COCCCNC(=O)[C@H](CC(N)=O)NC(=O)OCC(C)C 6159657 LNEXBKWEZZMVJU-JTQLQIEISA-N 303.359 -0.235 0 40 DBAB CC(=O)NCCNS(=O)(=O)c1ccc2c(c1)OCCO2 16085130 DZEWCPCQRMNHSI-UHFFFAOYSA-N 300.336 -0.128 0 40 DBAB O=C(CN1CCOCC1)N1C(=O)c2ccccc2S1(=O)=O 20375105 SFCJLYCDNBGUAS-UHFFFAOYSA-N 310.331 -0.310 0 40 DBAB CN1CCC[C@@H](CN2CCN(C(=O)CN3CCOCC3)CC2)C1 65497917 MPWXDRWJYYRCEV-MRXNPFEDSA-N 324.469 -0.195 0 40 DBAB C[C@H](O)[C@H](NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)O 75241315 NSZKLTCPOZLXRQ-FYBVGQRMSA-N 320.301 -0.379 0 40 DBAB CN1C(=O)C[C@@H](C(=O)O)C12CCN(C(=O)c1ccnn1C)CC2 95385577 MATIMMZQFSPBJC-JTQLQIEISA-N 320.349 -0.042 0 40 DBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 100639088 GLYIGPIRTZGEDL-MNOVXSKESA-N 315.285 -0.121 0 40 DBAB CS(=O)(=O)N1CCN(CC2CCOCC2)C[C@@H](C(N)=O)C1 257202029 AKEALDAZOIAKFE-GFCCVEGCSA-N 319.427 -0.908 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCC(c2cnccn2)CC1 257338651 YYIYECNIAZXJHV-UHFFFAOYSA-N 303.322 -0.266 0 40 DBAB CC(C)N1CCn2nnc(CNC(=O)c3ncn(C)n3)c2C1=O 1565556793 WEBYQSGJLMAMLA-UHFFFAOYSA-N 318.341 -0.799 0 40 DBAB CO[C@H]1[C@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O 4963094 KQNMPWKRWUZIHC-HUEBKHCJSA-N 313.339 -0.663 0 40 DBAB C[C@@H](NC(=O)NCCCNS(C)(=O)=O)c1nncn1C 46904668 QMADOPZVVWKIJT-MRVPVSSYSA-N 304.376 -0.885 0 40 DBAB CC(=O)N1CCC[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)C1 54480534 SPVKGQLCZQHIAI-GFCCVEGCSA-N 317.411 -0.651 0 40 DBAB COc1nc(OC)nc(N2CCN(CC(=O)NC(C)C)CC2)n1 76061575 GHALZALBBPALOK-UHFFFAOYSA-N 324.385 -0.465 0 40 DBAB COC(=O)CSc1nc2[nH]c(CC(=O)OC)cc(=O)n2n1 100137568 GVXSEEZAOXKTDL-UHFFFAOYSA-N 312.307 -0.602 0 40 DBAB O=CNCCCCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 217401968 XDBIMFKLTPQEDW-WDEREUQCSA-N 319.452 -0.352 0 40 DBAB CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)CC1 226859958 SZPUOLSACRTXQZ-UHFFFAOYSA-N 309.347 -0.494 0 40 DBAB CC(=O)N[C@@H]1CN(Cc2ccccc2OCC(=O)O)C[C@H]1O 257308060 TVGMLOZPFJVEAF-CHWSQXEVSA-N 308.334 -0.169 0 40 DBAB O=C(CCn1ncc2c1CCCC2)N[C@@H]1COC[C@@H](O)[C@H]1O 585285829 SKTSERIAGVWIBZ-KYOSRNDESA-N 309.366 -0.611 0 40 DBAB CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O 2503716 FAHUCQPCECQZOD-SNVBAGLBSA-N 321.376 -0.147 0 40 DBAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(N)=O 24760380 MZTLZHCOEPDNJN-HTQZYQBOSA-N 318.326 -0.091 0 40 DBAB C[C@H](Cn1c(=O)oc2ccccc21)NC(=O)Cn1cnnn1 72324317 YUFVXKAZGAVJFX-SECBINFHSA-N 302.294 -0.214 0 40 DBAB NC(=O)NCCC(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 95364965 WEZGBXFQYIEQPI-AWEZNQCLSA-N 320.393 -0.077 0 40 DBAB NC(=O)Cn1cc(Nc2ncnc3c2cnn3CCO)cn1 97200370 IODUENVGUSQYAM-UHFFFAOYSA-N 302.298 -0.756 0 40 DBAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2 1565543521 LXXLALIHWALMHV-ZUSNOYAUSA-N 308.378 -0.025 0 40 DBAB CC1(C)N=C(O)N(CC(O)CN2C(=O)C(C)(C)N=C2O)C1=O 334670 USWURLIDNHHYPL-UHFFFAOYSA-N 312.326 -0.583 0 40 DBAB CCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 2271779 JCWXXGPEFSRUCH-UHFFFAOYSA-N 311.367 -0.199 0 40 DBAB NC(=O)CNC(=O)CCC(=O)NCc1ccc2c(c1)OCO2 13943751 GBECMOXOBZCTGJ-UHFFFAOYSA-N 307.306 -0.587 0 40 DBAB CN(C)[C@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)c1ccco1 48277535 KKNTYUFYAUJJAF-LLVKDONJSA-N 320.349 -0.441 0 40 DBAB COC(=O)N1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 52833695 CHQAOXYLZHYPBP-UHFFFAOYSA-N 306.326 -0.459 0 40 DBAB O=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)NC1CCCCC1 58478908 LRYAJUSDWJLFTD-NSHDSACASA-N 317.411 -0.078 0 40 DBAB COCCCNC(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[nH]1 65407576 PMJQLJHYOIQTLJ-UHFFFAOYSA-N 322.369 -0.759 0 40 DBAB O=C(NC[C@H](O)CN1CCCCC1)N[C@@H]1CCS(=O)(=O)C1 65564674 PQVNYNBRMKRIGK-NEPJUHHUSA-N 319.427 -0.681 0 40 DBAB C[C@@H](O)CN1CCN(CCCS(=O)(=O)N(C)C)C[C@H]1C 71864627 IIELZYWKSZRWJR-CHWSQXEVSA-N 307.460 -0.345 0 40 DBAB Cc1cc(C(=O)NC[C@@H](O)CN(C)C)nc(N2CCOCC2)n1 72257355 UONUPZVBZPRVMF-GFCCVEGCSA-N 323.397 -0.726 0 40 DBAB C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)N(C)C)CC1 85572401 SUFJJCBNMXNXIL-SNVBAGLBSA-N 304.416 -0.923 0 40 DBAB C[C@@H](CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCOCC1 89900771 WFIQGPLAAVZAIE-NWDGAFQWSA-N 319.427 -0.464 0 40 DBAB CC(C)Cn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O 222653340 QLEZDWTUWRQFHD-UHFFFAOYSA-N 311.338 -0.277 0 40 DBAB CN1CCN(C(=O)Cn2cnc3ccccc32)C[C@@H](C(N)=O)C1 257275183 NOGOFBAOOPAQSY-LBPRGKRZSA-N 315.377 -0.088 0 40 DBAB CC(=O)N1CCN(C(=O)c2c(C)noc2C)C[C@H](C(N)=O)C1 257292701 QMPQBDOSNWCWLB-LLVKDONJSA-N 308.338 -0.303 0 40 DBAB COCCNC(=O)[C@@H]1CCc2c(C(=O)NCCCO)ncn2C1 2055716100 ZGLHPBKUGBECEP-LLVKDONJSA-N 324.381 -0.680 0 40 DBAB CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@@H](NC(N)=O)[C@@H]1O 5181664 TVTOUVGXYCNZGO-PJSNJIKXSA-N 310.306 -0.405 0 40 DBAB NC(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 6290109 VVDBSTVYKXUUGD-JTQLQIEISA-N 312.347 -0.532 0 40 DBAB O=C(OCC(=O)N1CCN(c2ncccn2)CC1)[C@@H]1CCCO1 7694400 UHQBOGNBJZKETJ-LBPRGKRZSA-N 320.349 -0.153 0 40 DBAB Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc1oc(C(C)(C)C)cn12 12361330 GIBBZBQXWMIUDS-UHFFFAOYSA-N 319.321 -0.276 0 40 DBAB C[C@H]1C[C@@H](C)CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1 16475820 SEBRLETVMXFWLS-AOOOYVTPSA-N 308.382 -0.173 0 40 DBAB CC1=N[C@@](C)(COC(=O)[C@]2(C)N[C@@](C)(CO)CO2)COC1=O 31793811 IVDWMMUHUNCHLW-BFHYXJOUSA-N 314.338 -0.607 0 40 DBAB in-vitro C[C@@H]1CN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)CCO1 40498045 HDZRGUUABXTIHA-MRVPVSSYSA-N 304.306 -0.517 0 40 DBAB CNC(=O)C1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 44895834 GWKQAZKIBJJXIZ-PHIMTYICSA-N 319.427 -0.202 0 40 DBAB O=C(NCCn1nnn(-c2ccccc2)c1=O)c1ccno1 72389616 XVGQWNZEFQYLGU-UHFFFAOYSA-N 300.278 -0.153 0 40 DBAB Cn1cc(N2C[C@]3(CCCN(C[C@@H](O)CO)C3)C2=O)ccc1=O 585099678 WUBURASJTIKINM-CZUORRHYSA-N 321.377 -0.833 0 40 DBAB O=S(=O)(c1ccc(N2CCNCC2)nc1)N1CCOCC1 9646702 BSOKWMHJZRJOHJ-UHFFFAOYSA-N 312.395 -0.488 0 40 DBAB COCCn1nc(C(=O)NC[C@H](C)N2CCOCC2)ccc1=O 44915592 VLXVOSKBMJFKQB-LBPRGKRZSA-N 324.381 -0.660 0 40 DBAB C[C@H](O)CN1CCN(CCN2C(=O)NC(C)(C)C2=O)C[C@@H]1C 106868119 BNMFUOHFNAEYIB-RYUDHWBXSA-N 312.414 -0.296 0 40 DBAB Cc1ccn(CCC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)n1 257204398 AUJQOQHIQMMECH-ZIAGYGMSSA-N 308.382 -0.514 0 40 DBAB CNc1cncc([C@@H]2CCCN2C(=O)CN2C(=O)CNC2=O)n1 257238017 HJFUAGVJUSMNMM-JTQLQIEISA-N 318.337 -0.266 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)N2CCOCC2)cc1 31698 FNLNZGNXIDQTMK-UHFFFAOYSA-N 313.379 -0.082 0 40 DBAB Cn1c(=O)c(Br)c(C=O)n(CCO[N+](=O)[O-])c1=O 1856474 PAQINCGATKGYNM-UHFFFAOYSA-N 322.071 -0.670 0 40 DBAB C[C@H](NC(=O)c1ccc(=O)[nH]n1)c1ccc(S(N)(=O)=O)cc1 6648343 CFOTYWYIGQXOHO-QMMMGPOBSA-N 322.346 -0.092 0 40 DBAB CCCn1nc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1=O 44867704 MQZWPZBQACEGIY-ZDUSSCGKSA-N 313.379 -0.040 0 40 DBAB CN(C)[C@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)c1ccco1 47648538 GUFAMLDBMFLLKI-VHSXEESVSA-N 308.338 -0.013 0 40 DBAB CCOCCNS(=O)(=O)c1cccc(S(=O)(=O)NC)c1 58316498 BZKVIKNVXWEGHN-UHFFFAOYSA-N 322.408 -0.091 0 40 DBAB CN(C)C(=O)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1 96059634 ZJBXAQHOCOBKHA-UHFFFAOYSA-N 317.353 -0.230 0 40 DBAB CN1N=C2NCCNC3=NN(C)/C(=N\CC/N=C\1S2)S3 104221212 FHFUXVGLGFPAJB-UTLPMFLDSA-N 312.428 -0.210 0 40 DBAB Nn1c(-n2cccn2)nn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 105819864 XTZXLEXHASYPSN-ZQARSLAVSA-N 308.323 -0.431 0 40 DBAB O=C(C1CC(O)C1)N1CC2(CCN(S(=O)(=O)C3CC3)C2)C1 1565555138 TWIJUHIGEJNOGQ-UHFFFAOYSA-N 314.407 -0.216 0 40 DBAB Cn1ccnc(N2CCO[C@H](C(=O)N3CCCCC3)C2)c1=O 1888835057 KDDONDZXEJYIIS-LBPRGKRZSA-N 306.366 -0.002 0 40 DBAB CC(C)(C)S[C@@H]1[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O 5618584 TVOVOBNVOUDUPN-VFRUTBLMSA-N 315.395 -0.024 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1C(N)=O 44761151 BAAYMZCAHGBLHQ-QMMMGPOBSA-N 314.367 -0.990 0 40 DBAB CNC(=O)NC(=O)CCn1nnc(-c2ccc(C(N)=O)cc2)n1 58247365 MFWYXIAOJXTISA-UHFFFAOYSA-N 317.309 -0.715 0 40 DBAB CN1CCO[C@@](C)(C(=O)N2CCN(c3cnccn3)CC2)C1 72379344 ZYKSZFBWYFAJFV-OAHLLOKOSA-N 305.382 -0.154 0 40 DBAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C=O)CC2)cc1 13674214 IZQSNGKJYRUYAR-UHFFFAOYSA-N 311.363 -0.028 0 40 DBAB CCCCC[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31162151 PDTNYXYWXDHHEM-YOVYLDAJSA-N 308.371 -0.866 0 40 DBAB biogenic,in-vitro Cc1nc(CN2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)cs1 37818580 BGINKMUJIFEWCZ-OLZOCXBDSA-N 310.423 -0.181 0 40 DBAB O=C1C[C@@H](C(=O)Nc2ccccc2)N2NC(C(=O)O)=NC2=N1 38222935 SHGNOXOESBNDAX-QMMMGPOBSA-N 301.262 -0.417 0 40 DBAB Cn1cc(NC(=O)N2CCN(CC(=O)NC3CC3)CC2)cn1 76063173 WTPNCBNXUCVIKG-UHFFFAOYSA-N 306.370 -0.152 0 40 DBAB Cn1nc2c(cc1=O)CN(CC(=O)NC1CCOCC1)CC2 76064692 AKKXAKMNVRTSEZ-UHFFFAOYSA-N 306.366 -0.566 0 40 DBAB CCCNC(=O)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O 225503751 SGVAIQWVZYVUEA-OXHZDVMGSA-N 323.397 -0.025 0 40 DBAB biogenic,in-vitro CCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 247880009 ITXCNKVQZBVDEM-XHJNMGKDSA-N 300.307 -0.867 0 40 DBAB CNC(=O)[C@]1(C)CN(C(=O)CCCN2CCCC2=O)CCO1 257259493 KYQOOFMXCUHAOU-HNNXBMFYSA-N 311.382 -0.248 0 40 DBAB C[C@H]1C[C@@H]1C(=O)N1CC(CS(=O)(=O)N2CCOCC2)C1 521398238 DRBQRDRMRYBYJK-JQWIXIFHSA-N 302.396 -0.237 0 40 DBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(Cn2ccnc2)C1 585291495 QYOQCLVKQZNUHZ-KGLIPLIRSA-N 323.374 -0.320 0 40 DBAB Cn1cnc(C(=O)N2C[C@H]3O[C@H](C[C@@H]3C(=O)NCC3CC3)C2)n1 1565556168 XQFMAAVWHVHVOE-GRYCIOLGSA-N 319.365 -0.429 0 40 DBAB CNC(=O)C1(Nc2ccnn2C)CCN(C(=O)CCOC)CC1 2055747083 FLQYGPLSRUHFFE-UHFFFAOYSA-N 323.397 -0.024 0 40 DBAB O=C(O)CSc1nnc(NC(=O)CN2CCOCC2)s1 4107253 BSHCLLFRBJWOPM-UHFFFAOYSA-N 318.380 -0.015 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCCN1Cc1nnnn1C1CC1 44975267 QMPXPNIWXBYCSX-NSHDSACASA-N 314.415 -0.088 0 40 DBAB C[C@@H](O)CNC(=O)NCCCN1CCN(c2ncccn2)CC1 47674758 CFXUNYHNGYXARC-CYBMUJFWSA-N 322.413 -0.331 0 40 DBAB CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCc2nc(C)cn2C1 72277461 GOTLKSPHVZCSSB-RYUDHWBXSA-N 321.381 -0.607 0 40 DBAB CC(C)S(=O)(=O)[C@@H](C)C(=O)N1CCN(C[C@@H](C)O)CC1 75602957 IQVOLTQWYRPDPL-NEPJUHHUSA-N 306.428 -0.277 0 40 DBAB C[C@@H]1CN(C)CCN1C(=O)c1cnc2nc(O)[nH]c(=O)c2c1 89938424 WUDNHOXEVFFRRU-MRVPVSSYSA-N 303.322 -0.200 0 40 DBAB COCCn1cc2c(n1)[C@@H](CNS(=O)(=O)N(C)C)OCC2 96044340 QXPPVNFWUWJKHB-LLVKDONJSA-N 318.399 -0.461 0 40 DBAB O=C(CO)N1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1 96226805 MLPDNILSMCUUTI-CQSZACIVSA-N 310.329 -0.194 0 40 DBAB Cn1cccc1C(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257318655 VOXBHDCHCRSARB-LALPHHSUSA-N 320.393 -0.531 0 40 DBAB CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C1 514290121 TZWUIPHJXGPEKY-HZPDHXFCSA-N 316.405 -0.067 0 40 DBAB biogenic,in-vitro O=C(/C=C/c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 4096336 CJGRGYBLAHPYOM-HOLMNUNMSA-N 310.302 -0.957 0 40 DBAB biogenic,in-vitro C[C@H](O)CNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 12233492 XUFSMPUTCWCUKH-JTQLQIEISA-N 315.333 -0.099 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)N3C[C@H](C)O[C@H](C)C3)cnc21 13531562 PUPXBENOWUVHGU-AOOOYVTPSA-N 320.353 -0.356 0 40 DBAB CC(=O)N(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC(N)=O)C1 89930380 XWAINUFHZWRHMF-LBPRGKRZSA-N 320.397 -0.399 0 40 DBAB CC(=O)Nc1ccccc1CN1CCN2C(=O)C(=O)NC[C@H]2C1 91866876 RNKRNKKTILIBEU-ZDUSSCGKSA-N 316.361 -0.212 0 40 DBAB C[C@]12C=C[C@@](C)([C@H]3C(=O)NC(=O)[C@@H]31)[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]12 101475295 JUKGLXWMLJXYLC-VPLBXKHNSA-N 300.314 -0.394 0 40 DBAB Cn1nccc1CCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257211361 BYPDNKUYNWAZOR-MRXNPFEDSA-N 322.409 -0.352 0 40 DBAB CNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1 3475997 GEZOPNBHSGTYHX-VIFPVBQESA-N 307.306 -0.196 0 40 DBAB CO[C@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O 4963097 KQNMPWKRWUZIHC-KMPDEGCQSA-N 313.339 -0.663 0 40 DBAB COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 18007462 GLYIGPIRTZGEDL-GHMZBOCLSA-N 315.285 -0.121 0 40 DBAB Cc1c(C2N3CC4(C)CN2CC(C)(C3)C4=O)[nH]c(=O)[nH]c1=O 19323515 GMUGFVHOWGHSTH-UHFFFAOYSA-N 304.350 -0.403 0 40 DBAB biogenic O=C1NC(=O)[C@H](CC(=O)N2CCN(Cc3ccncc3)CC2)N1 42390821 DWXHARHOQYSFBV-LBPRGKRZSA-N 317.349 -0.676 0 40 DBAB O=C(NCCCn1cncn1)N1CCN(c2ncccn2)CC1 45648237 DTNBOHKGMJUTOI-UHFFFAOYSA-N 316.369 -0.010 0 40 DBAB O=C(COc1ncccn1)N1CCN(c2ncccn2)CC1 56906860 YOHVWQLSSPANSB-UHFFFAOYSA-N 300.322 -0.006 0 40 DBAB COc1ccc(CNC(=O)CN2CCNC(=O)C2)cc1OC 57850356 UNGSOOFWKXPYFD-UHFFFAOYSA-N 307.350 -0.248 0 40 DBAB COC(=O)[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1 72305454 FUBCWWJEVDEDPW-WDEREUQCSA-N 318.395 -0.274 0 40 DBAB CNC(=O)NC(C)(C)C(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1 76052256 UOSWQEKMGDKRFD-NWDGAFQWSA-N 312.414 -0.127 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3cccnc3)C[C@H]2O)CC1 257255537 KHWBKBWXUNYFBN-HUUCEWRRSA-N 318.377 -0.569 0 40 DBAB Cc1nc(C)n(CCC(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)n1 257317900 VLPYTSWCKCLEQW-ZDUSSCGKSA-N 322.413 -0.308 0 40 DBAB CC(C)OC[C@H]1CN(C(=O)CCn2ncn(C)c2=O)CCO1 556736558 FSZIRAACTJBXDR-GFCCVEGCSA-N 312.370 -0.376 0 40 DBAB O=c1nc(Nc2ccccc2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5461152 VZBLAHTVTVVEKE-IGHBBLSQSA-N 319.317 -0.402 0 40 DBAB O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 12342464 AVJDNZYKYKHZGV-UHFFFAOYSA-N 317.345 -0.041 0 40 DBAB COC(=O)c1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)C4CC4)CO[C@H]23)nn1 15709243 QSIGXKCBDYZERE-NNYUYHANSA-N 322.321 -0.702 0 40 DBAB biogenic,in-vitro CCCn1nc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1=O 23027690 KFPSATIBNPJAFA-JTQLQIEISA-N 313.379 -0.088 0 40 DBAB Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCc3ccccn3)cnc21 25595340 UKBXKFKFIQKTBF-UHFFFAOYSA-N 311.301 -0.053 0 40 DBAB O=C(O)CC[C@@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O 59902255 DYADNVDBGRYTHF-SNVBAGLBSA-N 308.290 -0.149 0 40 DBAB CC(C)c1ncc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)cn1 65426832 WMPKQSMRLSUKOH-GFCCVEGCSA-N 303.366 -0.257 0 40 DBAB O=C(c1cnc(O)nc1O)N1CCO[C@H](c2cnccn2)C1 257202622 AMQQCGFAQVORSN-JTQLQIEISA-N 303.278 -0.109 0 40 DBAB CN(CC(=O)N1CCNC(=O)C1)Cc1ccc2c(c1)OCCO2 11231473 KZHJAMNRMHYNTF-UHFFFAOYSA-N 319.361 -0.152 0 40 DBAB NC(=O)COc1ccc(/C=c2\sc3ncnn3c2=O)cc1 16741761 ZIIJUOVRQPQUNT-YHYXMXQVSA-N 302.315 -0.437 0 40 DBAB CN1CCN(CCCNC(=O)C(=O)Nc2cccnc2)CC1 22935546 UXRALJMIUZOEAL-UHFFFAOYSA-N 305.382 -0.226 0 40 DBAB NC(=O)Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2 32615448 DXHZDRRXCKBLQC-UHFFFAOYSA-N 311.301 -0.562 0 40 DBAB O=S(=O)(c1ccc2c(c1)OCCO2)N(CCO)CCO 35684226 MDRKCKQKCXPUBB-UHFFFAOYSA-N 303.336 -0.567 0 40 DBAB O=C(C[C@@H]1CCS(=O)(=O)C1)NCCc1nnc2n1CCC2 40092379 CCRAEEVQAQZHQR-JTQLQIEISA-N 312.395 -0.292 0 40 DBAB CCCCN(CC(N)=O)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 45774501 SVLRXBUSDJPRLD-VOTSOKGWSA-N 322.365 -0.789 0 40 DBAB C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1nncn1C 46962673 OMZCRJLFNWEGEU-VIFPVBQESA-N 318.403 -0.543 0 40 DBAB C[C@H](C(=O)N1CCC[C@H](NS(C)(=O)=O)C1)n1cccn1 65451998 KETQALDXZXCQLE-MNOVXSKESA-N 300.384 -0.016 0 40 DBAB CN(C(=O)NCc1nnc2n1CCC2)[C@H]1CCS(=O)(=O)C1 89335191 LYBGCWNLZMXWKV-VIFPVBQESA-N 313.383 -0.447 0 40 DBAB Cc1cnc([C@H]2COCCN2S(=O)(=O)N2CCOCC2)[nH]1 585181442 AJELPRZWBWRPBO-LLVKDONJSA-N 316.383 -0.332 0 40 DBAB Cn1cc(C(=O)N2CCC23CN(C(=O)[C@@H]2CCOC2)C3)cn1 1614940991 YEVOVDJYNKAZQX-LLVKDONJSA-N 304.350 -0.117 0 40 DBAB OCCN(CCO)C[C@H](O)COCc1ccc2c(c1)OCO2 2686827 ARUKPMRHSQHGJU-ZDUSSCGKSA-N 313.350 -0.421 0 40 DBAB C[C@@H]1CCCN(C(=O)CN2CCN(S(C)(=O)=O)CC2)C1 40468929 CHOTWSZJPGZKCQ-GFCCVEGCSA-N 303.428 -0.178 0 40 DBAB COc1ccc(F)cc1[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O 45440772 UWVQSOBZSMYCRA-ZCFIWIBFSA-N 312.301 -0.466 0 40 DBAB COC[C@H](C)NC(=O)CN1CCC[C@@H]1C(=O)N1CCOCC1 48276357 SXZBYGWDSUMPRW-QWHCGFSZSA-N 313.398 -0.539 0 40 DBAB COc1ccnc(N2CCN(C(=O)[C@@H]3COCCO3)CC2)n1 71819939 RVKMZHJXZSEUQJ-NSHDSACASA-N 308.338 -0.451 0 40 DBAB COCCCNC(=O)CN1CCC(N2CCN(C)C2=O)CC1 75132940 FGQNMHGQECAGIU-UHFFFAOYSA-N 312.414 -0.029 0 40 DBAB CC(C)N1CCN(C)C2(CCN(S(C)(=O)=O)CC2)C1=O 96230054 HTWOEUQPMLOFBC-UHFFFAOYSA-N 303.428 -0.037 0 40 DBAB CC(=O)N1CCO[C@](C)(C(=O)NCCn2nc(C)nc2C)C1 257202320 ALGOLFPCUQDVKB-AWEZNQCLSA-N 309.370 -0.351 0 40 DBAB Cn1ccnc1C(=O)NC[C@]1(O)CCN(c2cnccn2)C1 257275157 NOCWHJDQPRJMNW-CQSZACIVSA-N 302.338 -0.419 0 40 DBAB COCC(=O)NC[C@]1(O)CCN(c2cccc(C)n2)C[C@H]1O 257323429 WKCPWRLXHOTFSH-IUODEOHRSA-N 309.366 -0.545 0 40 DBAB Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2nc[nH]n2)cn1 548354360 HROIIZSGMHVEPF-QWRGUYRKSA-N 307.333 -0.119 0 40 DBAB CNC(=O)C[C@@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1OC 1615082708 JLXZFKPYQPPKHI-NEPJUHHUSA-N 309.370 -0.332 0 40 DBAB C[C@H](NC(=O)CNC(=O)c1cnc2ccccc2n1)C(=O)O 1703490 WWQUJYPWBWCTNM-QMMMGPOBSA-N 302.290 -0.051 0 40 DBAB COC(=O)[C@@H](C)n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 4940924 MUHLFIIUQFBQTO-MRVPVSSYSA-N 319.321 -0.271 0 40 DBAB COCCNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 5182195 YKENPBFDZRDNBN-UHFFFAOYSA-N 305.290 -0.158 0 40 DBAB CN(C[C@H]1COc2ccccc2O1)c1nn(C)c(=O)n(C)c1=O 12779885 VQDQPIKHBYFTAA-JTQLQIEISA-N 318.333 -0.245 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)NCC(=O)OCc1ccccc1 15516338 XGXATOCBLQHZAS-UHFFFAOYSA-N 317.301 -0.604 0 40 DBAB COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17425058 AJUFVHRHPKTUCB-YIYPIFLZSA-N 311.334 -0.059 0 40 DBAB CC(C)OCCCNC(=O)C(=O)NCCN1CCOCC1 38717966 NFXWGRAHWROTHP-UHFFFAOYSA-N 301.387 -0.634 0 40 DBAB Cc1noc([C@H]2CCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)n1 56131200 HMCKDDMSAJEIHV-DTWKUNHWSA-N 307.310 -0.318 0 40 DBAB CN1CCC(NC(=O)[C@@H]2CN(c3cncnc3)CCO2)CC1 72366511 IPCNZGVMOFHBKE-AWEZNQCLSA-N 305.382 -0.108 0 40 DBAB CN(C)CCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 74936306 KKCNZAQXYSURQY-UHFFFAOYSA-N 313.379 -0.118 0 40 DBAB COCC(=O)NC[C@H]1CCC[C@]2(CCN(S(C)(=O)=O)C2)O1 96207260 KYTCYTVAAABZJF-DGCLKSJQSA-N 320.411 -0.278 0 40 DBAB O=c1c(NCCN2CCNCC2)c(NCc2ccco2)c1=O 101691860 NAOWDTQPSUONJE-UHFFFAOYSA-N 304.350 -0.195 0 40 DBAB CCc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420461 IVARDRBUIVSZIL-RYUDHWBXSA-N 319.404 -0.315 0 40 DBAB CN(C)c1ccnc(N2CCN(Cc3nncn3C)CC2)n1 2087122773 YKQZXNVJMNQRIU-UHFFFAOYSA-N 302.386 -0.007 0 40 DBAB CC(=O)O[C@H]1CO[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4557394 MJOQJPYNENPSSS-UMSGYPCISA-N 318.278 -0.299 0 40 DBAB CC1(C)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]cnc21 12655466 LIEKLUBCIPVWQD-QRKAXHLRSA-N 308.294 -0.471 0 40 DBAB in-vitro CN1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1 13571640 UOWSLVZEALRNGZ-UHFFFAOYSA-N 316.361 -0.146 0 40 DBAB CC(C)NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 26941795 VPTMKIZDQYRSIJ-SECBINFHSA-N 301.368 -0.324 0 40 DBAB COc1ccc(NC(=O)C(=O)NCC(=O)N2CCCC2)cn1 40267957 ZFHHKWLTHXFYER-UHFFFAOYSA-N 306.322 -0.233 0 40 DBAB Cc1ccc(C[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)c(C)c1 66619508 SOVXCHVISDRLPC-SNVBAGLBSA-N 306.366 -0.127 0 40 DBAB CNC(=O)c1ccc([C@H]2CN(CC(=O)N(C)C)CCO2)nc1 72387998 BMLRJOXVRQNIIJ-CYBMUJFWSA-N 306.366 -0.097 0 40 DBAB CC(=O)N1CCN(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 102793370 XLSNVXRDIDBBHH-CHWSQXEVSA-N 319.361 -0.372 0 40 DBAB O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCCO)C1 585290354 QMXGTFVRGJUONV-ZBFHGGJFSA-N 308.378 -0.404 0 40 DBAB O=S(=O)(N[C@H]1CCCN(C[C@@H]2COCCO2)C1)C1CC1 1889122687 QKYKBMAYQBJASH-NWDGAFQWSA-N 304.412 -0.052 0 40 DBAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(N)=O 5039156 IDDVIBSKMOMCFQ-LURJTMIESA-N 302.308 -0.627 0 40 DBAB O=C1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CCN1 12187925 RTJDQXYZWAPUNF-UHFFFAOYSA-N 311.319 -0.862 0 40 DBAB C[C@@H](CN(C)C(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O 42699770 HDEZTKZCPQZUKZ-VHSXEESVSA-N 306.384 -0.020 0 40 DBAB O=C(CCCN1C(=O)CNC1=O)N[C@@H]1CCc2nccn2C1 72278570 UWXGLTQZHPVVED-SNVBAGLBSA-N 305.338 -0.354 0 40 DBAB CN1CCO[C@@H](CNCC(=O)NCCCN2CCCC2=O)C1 83881747 WWPZBXWLQPSLRA-ZDUSSCGKSA-N 312.414 -0.965 0 40 DBAB Cn1cc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)nn1 85555777 VBUSLLJVVQSVGY-UHFFFAOYSA-N 319.247 -0.841 0 40 DBAB CCOC(=O)[C@](C)(O)CNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 95941944 NYRNOXRTNRCZDY-CKYFFXLPSA-N 324.399 -0.756 0 40 DBAB CCCNC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 101349375 HJVRPKWYMXXZCM-UHFFFAOYSA-N 311.367 -0.421 0 40 DBAB O=C(O)c1ccc(NCCO)c(S(=O)(=O)NCCO)c1 217457760 DCNUFVNFWMLUAS-UHFFFAOYSA-N 304.324 -0.940 0 40 DBAB CC(=O)N[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]1O 257333837 YDHLZJZTFYULHW-VXGBXAGGSA-N 302.327 -0.304 0 40 DBAB CCOCC(=O)N1Cc2ccnn2[C@H](C(=O)NCCOC)C1 585094668 WVJJBGDDIHMZST-LBPRGKRZSA-N 310.354 -0.435 0 40 DBAB CN(C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 585290376 VLKMDEXBBDTJOV-CUBFUVFKSA-N 311.426 -0.165 0 40 DBAB COCCO[C@@H]1[C](O)[C@@H](CO)O[C@H]1n1cc(C)c(O)nc1=O 1560405197 LCBOHOMWHKQHFW-HLUHBDAQSA-N 315.302 -0.917 0 40 DBAB O=C(c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2)N1CC(O)C1 2055713720 CFHOAHPDFHPIKY-LLVKDONJSA-N 318.377 -0.115 0 40 DBAB Nc1cccc(S(=O)(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)c1 5616310 HDLOCMZOZDYHQS-UHFFFAOYSA-N 307.291 -0.768 0 40 DBAB CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 8955192 LIEKLUBCIPVWQD-LQTJEWOUSA-N 308.294 -0.471 0 40 DBAB CCNC(=O)[C@H](C)NC(=O)CN1C(=O)c2ccccc2C1=O 18704004 KMMRAPLKSBPPSE-VIFPVBQESA-N 303.318 -0.077 0 40 DBAB COc1ccc(CCNC(=O)CN2CCN(CCO)CC2)cc1 22943048 WGRCVJCJJRONPW-UHFFFAOYSA-N 321.421 -0.036 0 40 DBAB COCCn1nc(C(=O)N[C@H](C)CN2CCOCC2)ccc1=O 44940508 CAIQMPZZENANQE-GFCCVEGCSA-N 324.381 -0.660 0 40 DBAB CN1C[C@H](C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)CC1=O 48325729 QEFMGKRMVSKMPD-GHMZBOCLSA-N 317.411 -0.748 0 40 DBAB CN(C)c1ncnc2c1CN(C[C@@H](O)CN1CCOCC1)CC2 65523366 ZULQKMRBSHOROM-ZDUSSCGKSA-N 321.425 -0.406 0 40 DBAB CC(C)(C)SCCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O 96870205 LUDZKERROFTYOH-UHFFFAOYSA-N 307.397 -0.127 0 40 DBAB CNC(=O)C[C@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn21 247954810 NOYHAQZBYJVCGW-JTQLQIEISA-N 301.372 -0.818 0 40 DBAB CCCn1ccnc1CN1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1 257321086 WAANSKVRFOYWPQ-CHWSQXEVSA-N 318.381 -0.009 0 40 DBAB CN(C)[C@@H]1CO[C@H](CNS(=O)(=O)c2ccccc2)[C@H]1O 77264588 PWMRGJLYVBTLQH-UPJWGTAASA-N 300.380 -0.345 0 40 DBAB biogenic,in-vitro CCS(=O)(=O)N(C)C[C@]1(O)CCN(c2cnccn2)C1 257330476 XOPGZSJQONHXPG-GFCCVEGCSA-N 300.384 -0.301 0 40 DBAB O=C(Cc1c(F)cc(F)cc1F)N[C@@H]1COC[C@@H](O)[C@H]1O 585284524 JFYBZQBLVIPNCK-WZRBSPASSA-N 305.252 -0.117 0 40 DBAB CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)O1 1565549105 PXQZIMMAEZGWGT-WFASDCNBSA-N 323.397 -0.233 0 40 DBAB O=C1CC[C@H](N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 40403116 YIBCNIAUDQMKRO-VIFPVBQESA-N 302.242 -0.214 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)Cn2c(=O)cnc3ccccc32)C1 53891533 LPBUABQTMJPVAD-JTQLQIEISA-N 300.318 -0.270 0 40 DBAB Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3ccccn3)nc21 67286276 RUBJHPASCNKKKJ-UHFFFAOYSA-N 314.305 -0.084 0 40 DBAB COC(=O)CNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72238047 HLLJDGXOKVTKEK-KGLIPLIRSA-N 306.318 -0.126 0 40 DBAB CC(=O)N1CCN(C(=O)[C@@H]2CCN(c3cccnn3)C2)CC1 72366462 KTWFLLPWSCFLTB-CYBMUJFWSA-N 303.366 -0.006 0 40 DBAB O=C(CN1C(=O)CCC1=O)NC[C@H](O)c1ccc2c(c1)CCO2 85558982 CSKFMYIJAJHSIZ-LBPRGKRZSA-N 318.329 -0.080 0 40 DBAB COC(=O)c1ccc(S(=O)(=O)NC[C@@](C)(O)C(=O)O)cc1 90276802 NQFBWKUGMLKEST-GFCCVEGCSA-N 317.319 -0.413 0 40 DBAB Cn1cc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)O)C2)cc1C(N)=O 92181760 JJEJBVZVXZXASV-SFYZADRCSA-N 313.335 -0.568 0 40 DBAB O=C(Nc1nn[nH]n1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1 524732382 XPKGURNAZWFDDP-SNVBAGLBSA-N 316.321 -0.065 0 40 DBAB O=C(C1CC(O)C1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1 1565542097 LOSFZWNETCYJCK-JYVUQVBGSA-N 321.421 -0.230 0 40 DBAB O=C1NCCC[C@@H]1N1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889108434 HKAHTYHAWPJXBV-JQWIXIFHSA-N 301.412 -0.189 0 40 DBAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCn1ccnc1 44869423 NWVSAXNIIDFPJT-NSHDSACASA-N 300.384 -0.187 0 40 DBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCCn1cccn1 45901282 MGBZVDOEAPWBFU-LLVKDONJSA-N 300.384 -0.187 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)NC[C@H]2CCCO2)C1 48264838 DGPVAAPGXNXFHI-WDEREUQCSA-N 305.400 -0.111 0 40 DBAB Cn1cc(S(=O)(=O)Nc2nccs2)c(=O)n(C)c1=O 175550717 CJNTXQKPBRQWNA-UHFFFAOYSA-N 302.337 -0.659 0 40 DBAB Cc1c[nH]c([C@H]2COCCN2C(=O)Cn2cccnc2=O)n1 257210646 BVPCIBWXQPHLLA-LLVKDONJSA-N 303.322 -0.125 0 40 DBAB Cc1ccnn1CCC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257302220 SBZNBWVFFFLANT-ZIAGYGMSSA-N 308.382 -0.514 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(C)n(C)c2=O)[C@@H]1O 643585679 YLOAZJUKFMCSRP-RTXFEEFZSA-N 310.350 -0.554 0 40 DBAB CN(C)CCN1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]2C1=O 1565543954 ITZNIZYXKJVMLV-QWHCGFSZSA-N 309.410 -0.230 0 40 DBAB COc1cc(C(=O)N2C[C@H]3CN(CCN(C)C)C(=O)[C@H]3C2)on1 1565544075 CTOAGXOEYFBCJA-MNOVXSKESA-N 322.365 -0.225 0 40 DBAB Cn1c(=O)c2c(ncn2CC(=O)N2CCCCC2)n(C)c1=O 183851 KPHDXFCOIMSTAL-UHFFFAOYSA-N 305.338 -0.554 0 40 DBAB biogenic CC(=O)N[C@H]1[C@@H](Sc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O 4303661 FRBANKZKTRTKBB-RYMFRWLXSA-N 313.375 -0.278 0 40 DBAB CN1N=C(C(=O)N2CCN(c3ncccn3)CC2)CCC1=O 21897092 XTTJSLKGYRTOJT-UHFFFAOYSA-N 302.338 -0.267 0 40 DBAB Cn1c(CN2CCCC[C@H]2Cn2cncn2)cc(=O)n(C)c1=O 71876282 HIPGMONFQLABAZ-LBPRGKRZSA-N 318.381 -0.270 0 40 DBAB CC(C)c1nc2n(n1)C[C@H](NC[C@H](O)CN1CCOCC1)CC2 71876950 XWDFQCNKIXGPPK-KGLIPLIRSA-N 323.441 -0.001 0 40 DBAB Cc1n[nH]c([C@H]2CN(C[C@H](O)CN3CCCC3=O)CCO2)n1 76051535 MRTNOUXUNUFAIX-NWDGAFQWSA-N 309.370 -0.530 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3cnc(C)cn3)C2)CN1C 248023499 KKRJCRBGWXFLHO-GFCCVEGCSA-N 319.365 -0.944 0 40 DBAB CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(C(=O)CO)C1 257214146 CKTFNKHHZJXXTG-SECBINFHSA-N 301.368 -0.413 0 40 DBAB Cc1nonc1CC(=O)NC[C@@]1(O)CCN(c2cnccn2)C1 257239456 HPICBFCUTYGZEA-AWEZNQCLSA-N 318.337 -0.532 0 40 DBAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1nnnc1CCO 521394557 XSSOOOYMNXBHAE-UWVGGRQHSA-N 310.358 -0.388 0 40 DBAB COc1cc(C(=O)N2C[C@@H]3CN(CCN(C)C)C(=O)[C@H]3C2)on1 1565544077 CTOAGXOEYFBCJA-QWRGUYRKSA-N 322.365 -0.225 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCCCC2)c(=O)n(C)c1=O 5055866 OMFNJJMGVWNIET-UHFFFAOYSA-N 301.368 -0.351 0 40 DBAB NC(=O)c1csc([C@H]2O[C@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)n1 5519182 QBHWWMZXXHSMPP-AXMZGBSTSA-N 322.235 -0.441 0 40 DBAB COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)ccc1O 12113434 CJVOFEBTQGKSMR-CYBMUJFWSA-N 319.317 -0.157 0 40 DBAB C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)[C@@H]1CCCO1 46973193 RBSMKZDLMHGQDD-MNOVXSKESA-N 305.400 -0.159 0 40 DBAB CCOc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1 61978362 VXLFDOZGZAACQJ-UHFFFAOYSA-N 314.367 -0.407 0 40 DBAB CN(C)C(=O)N1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 65415409 NJAMEQXOOCDDJF-UHFFFAOYSA-N 319.369 -0.544 0 40 DBAB Cc1cc(C)c(CNC(=O)N2CCN(CC(N)=O)CC2)c(=O)[nH]1 65534728 XUYHAODYMQXAAS-UHFFFAOYSA-N 321.381 -0.696 0 40 DBAB C[C@H]1C[C@@H](N2CCN(c3ccc4nncn4n3)CC2)C(=O)O1 69895237 HIYOSGWWRKBDRV-WDEREUQCSA-N 302.338 -0.050 0 40 DBAB COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H](C(=O)OC)C[C@@H]1C(=O)OC 96028286 WXORPFRDBYGNKY-BECAKDQMSA-N 316.306 -0.063 0 40 DBAB CS(=O)(=O)N1CCOC[C@]2(CCN(c3ncccn3)C2)C1 96202355 ZESKKNVZCWVURD-ZDUSSCGKSA-N 312.395 -0.035 0 40 DBAB CCN1CCN(C(=O)N[C@H]2CCn3nccc3C2)C(=O)C1=O 245188066 ZYUBCSOPTJLYCO-JTQLQIEISA-N 305.338 -0.402 0 40 DBAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)CCc3cncnc3)C[C@H]12 1565551015 IPVIZOWFYSCLFN-NWDGAFQWSA-N 317.349 -0.289 0 40 DBAB CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CCCC(=O)O 9319135 DXAXTJRLKZDRLN-VIFPVBQESA-N 300.311 -0.479 0 40 DBAB in-vitro Cc1cc(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)no1 22785946 YOARZHDABUQCIV-UHFFFAOYSA-N 321.381 -0.182 0 40 DBAB O=C(CS(=O)(=O)Cc1nc(C2CC2)no1)N1CCOCC1 40528732 SSJHEDMRBZSOTM-UHFFFAOYSA-N 315.351 -0.279 0 40 DBAB CC(C)N1C[C@H](C(=O)NCCCN(C)S(C)(=O)=O)CC1=O 41421779 ISLONRUNIYQHOY-LLVKDONJSA-N 319.427 -0.359 0 40 DBAB Cn1nnc(-c2ccc(NC(=O)C(=O)NCCCO)cc2)n1 44900638 VQSVZYMYQNZHNI-UHFFFAOYSA-N 304.310 -0.686 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H](C)NC(C)=O)CC1 69870714 HJQBYPHEKGXFPY-YPMHNXCESA-N 301.387 -0.947 0 40 DBAB Cc1cc(NC(=O)CN2CCO[C@H](Cn3cncn3)C2)on1 70040844 SCGFUJHAFWIOMH-NSHDSACASA-N 306.326 -0.086 0 40 DBAB Cc1cnn(C[C@@H]2CCCN2C(=O)CN2C(=O)CNC2=O)c1 71866846 KJSRWKVFCNLQTG-NSHDSACASA-N 305.338 -0.266 0 40 DBAB CN1C[C@@]2(COCCN(C(=O)c3cccnc3)C2)OCC1=O 96241196 QSDKIHMYALZVBB-OAHLLOKOSA-N 305.334 -0.219 0 40 DBAB Cc1c(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)cnn1C 257290956 QFAOZFDBNRUNSC-CHWSQXEVSA-N 304.354 -0.573 0 40 DBAB Cn1cc(S(=O)(=O)NCCn2nc(C3CC3)ccc2=O)cn1 575606789 FPDOMMCKCFQKNX-UHFFFAOYSA-N 323.378 -0.167 0 40 DBAB CCOC(=O)C1(C(=O)OCC)COC(=O)[C@@](O)(CC)[C@H]1O 1717224 ASUADFKBMVMBMW-ISVAXAHUSA-N 304.295 -0.842 0 40 DBAB O=C(Cn1cnc2c(cnn2CCO)c1=O)N1CCCCCC1 5271292 LZHFKOXRQYWXDL-UHFFFAOYSA-N 319.365 -0.012 0 40 DBAB CNC[C@](C)(O)C(=O)C1=NNC[C@@H]1c1ccc2c(c1)OCO2 5534705 FCHPKITWYXVKOI-BMIGLBTASA-N 305.334 -0.002 0 40 DBAB NC(=O)c1ccccc1NCC(=O)N[C@@H]1CCS(=O)(=O)C1 10843502 ZLYOKHSCQICAEW-SECBINFHSA-N 311.363 -0.499 0 40 DBAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 24051204 ODWUUDJIYMOMSK-UHFFFAOYSA-N 318.376 -0.789 0 40 DBAB C[C@H](NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O 32917724 ZADOUHUTHDLNIA-LURJTMIESA-N 300.292 -0.231 0 40 DBAB CC[C@H]1CN(C(=O)CN2CCc3nn(C)c(=O)cc3C2)CCO1 72302313 DACOLLQBVDJZMP-ZDUSSCGKSA-N 320.393 -0.224 0 40 DBAB OC[C@@H](O)CN(CCN1CCOCC1)CCC(F)(F)F 79058687 GORPNFQXFZAFCP-NSHDSACASA-N 300.321 -0.074 0 40 DBAB COCCCNC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21 101668124 LRZYCUKMLBWBMA-GFCCVEGCSA-N 305.334 -0.027 0 40 DBAB O=C(Cn1cccnc1=O)N1CC[C@](O)(CN2CCCC2)C1 257296707 REARABJFVLCUKT-HNNXBMFYSA-N 306.366 -0.698 0 40 DBAB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NCCOC)[C@H]1O 514289743 ZUYPEVRPHUORBF-RWMBFGLXSA-N 303.403 -0.208 0 40 DBAB biogenic,in-vitro CN1C[C@H](NC(=O)CCn2c(=O)oc3ccccc32)C(=O)N1 538680557 HFOFRUCUIDQPOY-VIFPVBQESA-N 304.306 -0.554 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 575425781 WJQSPEGNHMAHND-QWRGUYRKSA-N 319.404 -0.260 0 40 DBAB O=C(C[C@@H]1NC(=O)NC1=O)Nc1ccc(-n2cccn2)nc1 44248477 LESGACAKLFROLI-VIFPVBQESA-N 300.278 -0.196 0 40 DBAB CCCn1c(N)c(C(=O)CNC(=O)NC2CC2)c(=O)n(C)c1=O 48264637 VUPINVFROSZHJF-UHFFFAOYSA-N 323.353 -0.817 0 40 DBAB COCCNC(=O)N1CCN([C@H](C)C(=O)NC(C)C)CC1 78441784 BXJQRXJJWUROMR-GFCCVEGCSA-N 300.403 -0.127 0 40 DBAB CCCc1n[nH]c([C@@H]2CN(C(=O)Cn3cncn3)CCO2)n1 78889736 NKHKNJCUVHUYBZ-JTQLQIEISA-N 305.342 -0.051 0 40 DBAB OC[C@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O 2060999841 BWMXDESAZVPVGR-HUGQBSPZSA-N 307.302 -0.587 0 40 DBAB COC(=O)[C@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1 2402699 GMYHQQWOJIYKDU-QMMMGPOBSA-N 315.351 -0.305 0 40 DBAB CCOC(=O)[C@H]1CCCN(CCS(=O)(=O)CCC(N)=O)C1 15259822 ZBIWMAHTEXMEEU-NSHDSACASA-N 320.411 -0.448 0 40 DBAB NC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 16429100 IGIQLPOVKCJXHN-QMMMGPOBSA-N 306.727 -0.053 0 40 DBAB CC(C)n1nnc(CC(=O)NCCC(=O)N2CCOCC2)n1 19455041 CNOTVSCHQCOATP-UHFFFAOYSA-N 310.358 -0.838 0 40 DBAB NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCNC1=O 27550837 HEBRPTUBCBBXEH-UHFFFAOYSA-N 324.362 -0.752 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCN(c2cnccn2)CC1 40488267 BZWIAMSHUWFXQS-UHFFFAOYSA-N 313.383 -0.824 0 40 DBAB CCN1CCN(CC(=O)OCCNc2ncccn2)C(=O)C1=O 65551532 SPMXHFMFMCNWMJ-UHFFFAOYSA-N 321.337 -0.878 0 40 DBAB CC(=O)N1CCC(NC(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 65611075 OEDNDMAONUZPPR-LLVKDONJSA-N 317.411 -0.269 0 40 DBAB O=C1CCN(C(=O)CNC(=O)COc2ccccc2)CCN1 68465483 CMTPFWMJJVWPFL-UHFFFAOYSA-N 305.334 -0.470 0 40 DBAB Cc1nc2n(n1)C[C@H](NCC(=O)N1CCCC[C@H]1C(N)=O)CC2 72268042 XUWKELZJQAEGIQ-NEPJUHHUSA-N 320.397 -0.643 0 40 DBAB NCCN(CCN)Cc1ccc(CN(CCN)CCN)cc1 137233437 IPRXUMOWYUGCLF-UHFFFAOYSA-N 308.474 -0.875 0 40 DBAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)[C@H]1COc2ccccc2O1 643586286 UPQKOPLIVVUKCT-FKGLVLAHSA-N 323.345 -0.347 0 40 DBAB COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)NCC(F)(F)F 24806036 AAMCHQHQQMPGOH-SSDOTTSWSA-N 311.260 -0.972 0 40 DBAB C[C@H]1CN(C(=O)CCNc2ccc3nnnn3n2)C[C@@H](C)O1 52445320 RGZUBZMYHFZMOX-AOOOYVTPSA-N 305.342 -0.043 0 40 DBAB CCc1ncc2c(n1)CN(Cc1cc(=O)n(C)c(=O)n1C)CC2 69951005 DUOXDRFBUMOOIT-UHFFFAOYSA-N 315.377 -0.005 0 40 DBAB CS(=O)(=O)N(c1ccc(OCCN)cc1)S(C)(=O)=O 90225743 DJBWVXLYEZPQMR-UHFFFAOYSA-N 308.381 -0.250 0 40 DBAB in-vitro CS(=O)(=O)N1Cc2nccn2C[C@H](CN2CCCC2=O)C1 96188476 HOXVVOKZLLKBBN-LLVKDONJSA-N 312.395 -0.103 0 40 DBAB CC(=O)N1CCN(Cc2ccn(C)n2)C[C@H](C(=O)N(C)C)C1 257292728 QMRZZSBYWNFNJU-ZDUSSCGKSA-N 307.398 -0.211 0 40 DBAB COCC(=O)N[C@@H]1C[C@@H](Oc2cccc(OC)c2)[C@H](O)[C@H]1O 257326884 WYZNWXMVTUMPPI-UXOAXIEHSA-N 311.334 -0.301 0 40 DBAB Cn1cnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1=O 578642936 HJMIUSZISXOSGJ-GFCCVEGCSA-N 306.366 -0.145 0 40 DBAB CS(=O)(=O)CCC(=O)N[C@H]1CCc2onc(CO)c2C1 2055729731 CJHKSAOWNWVRGD-QMMMGPOBSA-N 302.352 -0.425 0 40 DBAB COC(=O)[C@H](NC(=O)CNC(=O)OCc1ccccc1)[C@@H](C)O 1678287 FUONNQHEMRALBH-ZWNOBZJWSA-N 324.333 -0.049 0 40 DBAB CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(C)=O 4024769 XCLQOCSQUSRPDH-JBLDHEPKSA-N 312.278 -0.681 0 40 DBAB biogenic COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCO)cc1C 6202985 FOMZEWSWVSCFIY-SNVBAGLBSA-N 316.379 -0.221 0 40 DBAB CCCn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O 6888297 RLVJNEOXILYMGX-UHFFFAOYSA-N 324.366 -0.368 0 40 DBAB O=C(COc1ccccc1P(=O)(O)O)N1CCOCC1 9305381 CPKKWKJNKGRJJU-UHFFFAOYSA-N 301.235 -0.273 0 40 DBAB Cn1c(Cn2cnc3sccc3c2=O)cc(=O)n(C)c1=O 10620503 JNMBKXNHDXCALF-UHFFFAOYSA-N 304.331 -0.096 0 40 DBAB C[C@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(N)=O 24746721 GDWDKYQZZSELRZ-QMMMGPOBSA-N 305.290 -0.503 0 40 DBAB CCn1c(CC2CCN(C(=O)[C@@H]3C=CCN3)CC2)nn(C)c1=O 67851584 AKWLTJFLZRQXOE-ZDUSSCGKSA-N 319.409 -0.089 0 40 DBAB CN1C(=O)CO[C@H](c2ccc(NS(C)(=O)=O)cc2)[C@H]1CO 72321455 XKYNURTXQGEYNS-DGCLKSJQSA-N 314.363 -0.051 0 40 DBAB biogenic,in-vitro CC(C)N1C(=O)N[C@@H](Cn2cc(Cl)c(O)nc2=O)C1=O 1772595148 LQPUIUJZMVSKOK-ZETCQYMHSA-N 300.702 -0.069 0 40 DBAB CC(=O)Nc1nonc1NC(=O)CSc1nc(N)cc(N)n1 2390410 DYVCLDZJNKLIGJ-UHFFFAOYSA-N 324.326 -0.287 0 40 DBAB C/C=C/Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 8655262 AELFUDCDJSUOBV-ONEGZZNKSA-N 309.351 -0.423 0 40 DBAB CN(C)c1nc(S(C)(=O)=O)nc2[nH]c(S(C)(=O)=O)nc12 17289233 ZRTQMRMSCXDTEZ-UHFFFAOYSA-N 319.368 -0.774 0 40 DBAB C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)c1nncn1C 46963784 MKNIHHWMGNMMET-SECBINFHSA-N 316.387 -0.837 0 40 DBAB Cc1cn2c(n1)CC[C@H](NC(=O)CN1CCC(=O)NC1=O)C2 78805994 GELBULSPOLLPPL-JTQLQIEISA-N 305.338 -0.436 0 40 DBAB CCCN1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1 1565543160 GTXZBOJWNBAAIJ-HNNXBMFYSA-N 323.397 -0.232 0 40 DBAB O[C@H]1COC[C@H]1N1CCN(c2ccnc(N3CCCC3)n2)CC1 2087122252 OGYXKASJQOHQAY-KGLIPLIRSA-N 319.409 -0.042 0 40 DBAB CN(C)S(=O)(=O)NCc1nnnn1-c1ccc(F)cc1 9571285 SDVUGQSKAHFERD-UHFFFAOYSA-N 300.319 -0.303 0 40 DBAB CNC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 21997641 UQEQNBGWJUJXLE-LKFCYVNXSA-N 311.338 -0.224 0 40 DBAB CN(C)c1nc(N)nc(CN2CCN(C(=O)C3CC3)CC2)n1 24595182 DXXBKKBNBZUGQB-UHFFFAOYSA-N 305.386 -0.426 0 40 DBAB CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2O)CC1 40498930 CHOZFZWKZVDMAZ-UHFFFAOYSA-N 313.379 -0.044 0 40 DBAB CNC(=O)[C@H](C)NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O 40556137 CHRCBFZGYLXISZ-JTQLQIEISA-N 324.381 -0.118 0 40 DBAB COC(=O)CNC(=O)[C@H]1CCC[C@@H](C(=O)NCC(=O)OC)C1 58173632 NROUOVAUNUXHEB-AOOOYVTPSA-N 314.338 -0.629 0 40 DBAB CCOC(=O)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 61170770 FCVPXMNIQOMEGN-CYBMUJFWSA-N 301.387 -0.546 0 40 DBAB CC(C)S(=O)(=O)[C@H](C)C(=O)N1CCN(C[C@@H](C)O)CC1 75602958 IQVOLTQWYRPDPL-VXGBXAGGSA-N 306.428 -0.277 0 40 DBAB CN1CCN(C[C@]2(O)CCN(C(=O)c3cccc(O)n3)C2)CC1 257237194 HFNOFNMXOFGGRY-MRXNPFEDSA-N 320.393 -0.388 0 40 DBAB Cc1cnn(C)c1S(=O)(=O)N[C@@H](C(=O)O)[C@H]1CCOC1 517906798 IGLPWKWHJOMWCV-DTWKUNHWSA-N 303.340 -0.503 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O[C@H]1O 4027860 OIXDAEIOQFFRMF-XWSJDDSLSA-N 309.318 -0.317 0 40 DBAB Cc1ccc(-c2cc(C(=O)NC(C(N)=O)C(N)=O)[nH]n2)cc1 42789720 QAGAKSAUXCTXQO-UHFFFAOYSA-N 301.306 -0.546 0 40 DBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN[C@H](C)Cn2cccn2)C1=O 69594936 JDQMIQDEIYOIRO-QMTHXVAHSA-N 322.369 -0.387 0 40 DBAB O=C(O)/C=C\C(=O)Nc1ccnc(NC(=O)/C=C/C(=O)O)n1 100502026 CQMPPDNKEPZEFB-HSFFGMMNSA-N 306.234 -0.365 0 40 DBAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(CO)CO 218134869 VNKMRQMIRYSZKM-RYUDHWBXSA-N 300.332 -0.103 0 40 DBAB CS(=O)(=O)NC[C@]1(O)CN(Cc2ccsc2)C[C@H]1O 257249128 JGXMQCCYWRWDFW-MNOVXSKESA-N 306.409 -0.795 0 40 DBAB CN(C)S(=O)(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1 257343355 ZSONCCJEEIEIMA-QMMMGPOBSA-N 322.412 -0.591 0 40 DBAB O=C(CCn1cnnn1)N1CCN(CCc2ccncc2)CC1 524732293 HMRJMSJDLTWWDM-UHFFFAOYSA-N 315.381 -0.155 0 40 DBAB Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12 585607187 NDXDDFNXAROAPY-UHFFFAOYSA-N 313.369 -0.155 0 40 DBAB CN(C(=O)c1cc(C(F)(F)F)n[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O 1848441896 DBEJSKHGVREVKF-BHNWBGBOSA-N 309.244 -0.379 0 40 DBAB CCn1c(SCC(=O)NC)nc2c1c(=O)n(C)c(=O)n2C 416328 ZLYCTDJSZFMJJH-UHFFFAOYSA-N 311.367 -0.708 0 40 DBAB CNC[C@@](C)(O)C(=O)C1=NNC[C@H]1c1ccc2c(c1)OCO2 1280576 FCHPKITWYXVKOI-ZUZCIYMTSA-N 305.334 -0.002 0 40 DBAB COc1ccc(C(=O)NCC(=O)OCC(=O)NC(N)=O)cc1 2616920 HQBRVGVIMARQGY-UHFFFAOYSA-N 309.278 -0.837 0 40 DBAB CNCCCNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 40266344 MMSQZPHRSLIIML-UHFFFAOYSA-N 320.349 -0.294 0 40 DBAB CC1(C)NC(=O)N(CCN2CCN(c3cnccn3)CC2)C1=O 40501310 NEFDAXIGFOXAIF-UHFFFAOYSA-N 318.381 -0.071 0 40 DBAB C[C@H](CO)NC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C 40540778 CPNSJEBGMFYHMQ-SSDOTTSWSA-N 307.310 -0.866 0 40 DBAB NC(=O)C(NC(=O)NCCc1cccc2cccnc12)C(N)=O 48405158 MBZHAUORTDRBBJ-UHFFFAOYSA-N 315.333 -0.584 0 40 DBAB Cc1noc([C@H](C)N2CCN(CC(=O)N3CCOCC3)CC2)n1 65610625 PIWULMYHFUVUER-LBPRGKRZSA-N 323.397 -0.085 0 40 DBAB Cn1c(CN2CCC[C@H](N3CCNC3=O)C2)cc(=O)n(C)c1=O 71841118 QWVMTUKUKABEQF-NSHDSACASA-N 321.381 -0.926 0 40 DBAB CCCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)N(C)C)CC1 85572402 NWPLAZRECLZPDB-LLVKDONJSA-N 306.432 -0.675 0 40 DBAB O=C(c1cnc2n1CCN([C@@H]1CCOC1)C2)N1CCOCC1 96068883 LLBZNESFFOAHEK-GFCCVEGCSA-N 306.366 -0.040 0 40 DBAB CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)N1CCN(C(C)=O)CC1 96113056 OFTMQBOMOKJOHX-ZDUSSCGKSA-N 324.425 -0.334 0 40 DBAB biogenic,in-vitro O=C1NC(=O)c2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc21 226859969 HATUGXHNNNYEEZ-SNVBAGLBSA-N 324.314 -0.192 0 40 DBAB O=C(O)CS(=O)(=O)CC(=O)Nc1ccc(C(=O)O)cc1 5673008 HIKRQJNQWJMEIZ-UHFFFAOYSA-N 301.276 -0.177 0 40 DBAB CCc1nc(C)sc1C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1 67649419 CMHMIOCYKGUVPH-WPRPVWTQSA-N 322.390 -0.157 0 40 DBAB O=C(CN1CCCS1(=O)=O)N1CCC[C@H]1Cn1cccn1 71866571 CXFFFBBSBIAZKW-LBPRGKRZSA-N 312.395 -0.090 0 40 DBAB CN(C)C(=O)NCc1nnc2n1CCN(Cc1cnn(C)c1)C2 96058936 RDSZMYRDPDQNMA-UHFFFAOYSA-N 318.385 -0.201 0 40 DBAB Cc1cn2c(n1)CC[C@H](NC(=O)CN(C)S(C)(=O)=O)C2 97198537 NKKTXDSEZXDUOS-JTQLQIEISA-N 300.384 -0.486 0 40 DBAB CC(=O)N1CCN(C(=O)COc2ccccc2)[C@@H](C(N)=O)C1 257229181 FWZZMDVKZBYWDB-CYBMUJFWSA-N 305.334 -0.390 0 40 DBAB O=C(N[C@@H]1CN(Cc2cncs2)C[C@H]1O)c1cnccn1 257246693 IVJWXBPVLKIBMR-VXGBXAGGSA-N 305.363 -0.092 0 40 DBAB NCCC(=O)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1 257260986 LFILRBWHZCMZDJ-VXGBXAGGSA-N 317.349 -0.772 0 40 DBAB Cc1cc(C(=O)N2CC(S(=O)(=O)c3nccn3C)C2)n(C)n1 585323039 VHOJPLNBRKFMMH-UHFFFAOYSA-N 323.378 -0.240 0 40 DBAB Cn1c(N2CC[C@H](C(=O)NC(C)(C)C)C2)cc(=O)n(C)c1=O 1888844653 VNUFTTTXBWPPQL-JTQLQIEISA-N 308.382 -0.175 0 40 DBAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 5055872 VIYGWMMMFNJHMP-NXEZZACHSA-N 315.395 -0.249 0 40 DBAB CCCn1c(N)c(C(=O)CSc2nnc(C)[nH]2)c(=O)[nH]c1=O 11700189 ATXLXCMVXDRTLW-UHFFFAOYSA-N 324.366 -0.070 0 40 DBAB CC(C)[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCN(C)CC1 42580505 KCROZMWMLSWQKY-CQSZACIVSA-N 323.441 -0.017 0 40 DBAB Cc1cc(C(=O)O[C@H](C)C(N)=O)cc(S(N)(=O)=O)c1C 48234397 YTPLUIQXWWZPJZ-MRVPVSSYSA-N 300.336 -0.019 0 40 DBAB CS(=O)(=O)NC1CC2(CCN(C(=O)[C@H]3CCOC3)C2)C1 108527416 BDUGQEKWNZUOKE-ZBOXLXRLSA-N 302.396 -0.047 0 40 DBAB C[C@@H](C(=O)O)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C 39817 WYZJSDYUWLBIIB-VKHMYHEASA-N 317.099 -0.169 0 40 DBAB O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)Cc1c[nH]c2ccccc12 5669280 OMSJCIOTCFHSIT-MXYBEHONSA-N 305.286 -0.553 0 40 DBAB in-man CN1N=C2NCCNC3=NN(C)/C(=N/CC/N=C/1S2)S3 5846774 FHFUXVGLGFPAJB-FOIMCPNXSA-N 312.428 -0.210 0 40 DBAB O=C1CO[C@@H]2CCN(C(=O)CN3CCCCCC3=O)C[C@@H]2N1 257324788 WQDWVKWFBSAJLR-NWDGAFQWSA-N 309.366 -0.495 0 40 DBAB O=C(Cc1ccccc1)N1CC[C@H](O)[C@@](O)(CN2CC(O)C2)C1 585283586 FGQFOOJKXNOZJI-DOTOQJQBSA-N 320.389 -0.770 0 40 DBAB NC(=O)COc1ccc(/C=c2/sc3ncnn3c2=O)cc1 6882938 ZIIJUOVRQPQUNT-BJMVGYQFSA-N 302.315 -0.437 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(CC(=O)NCc2ccco2)C1 41621175 BCNPMPVMPVBIID-LLVKDONJSA-N 315.395 -0.091 0 40 DBAB COCCNC(=O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1C 49658008 SIERBMQKZPKPKA-SNVBAGLBSA-N 301.368 -0.073 0 40 DBAB C[C@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 106861341 RFTHEZPDTVESIR-IRCOFANPSA-N 319.427 -0.074 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(CCOc2ccccc2)C[C@H]1O 257319740 VTXJDAOFMAURPT-CHWSQXEVSA-N 300.380 -0.340 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCNc1ccccc1 334673 IWHSLEHCDCJODD-UHFFFAOYSA-N 315.337 -0.179 0 40 DBAB Cc1csc(=O)n1CCn1cnc2c1c(=O)n(C)c(=O)n2C 9154847 URWTYRXHTHISOD-UHFFFAOYSA-N 321.362 -0.334 0 40 DBAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](C)NC(C)=O)CC1 23098834 SDQCAGKNQDKEMV-SECBINFHSA-N 305.400 -0.559 0 40 DBAB CCOC(=O)N1CCN(C(=O)COC(=O)c2cnn(C)c2)CC1 25118593 SSCKLHAMXGEHLR-UHFFFAOYSA-N 324.337 -0.122 0 40 DBAB Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)nc21 40505803 IVAPPCJDGIOCDA-QMMMGPOBSA-N 304.306 -0.469 0 40 DBAB CN1CCCN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 65439789 RCSKIOJXIDMRTF-UHFFFAOYSA-N 318.443 -0.243 0 40 DBAB CN(C)c1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)ns1 89745349 UPLJWSLOCITMSW-UHFFFAOYSA-N 321.366 -0.601 0 40 DBAB O=C(NCc1nnc2n1CCC2)NC[C@H]1CCS(=O)(=O)C1 89893902 COLPCLIMKNKOBG-SECBINFHSA-N 313.383 -0.542 0 40 DBAB Cc1cnc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)cn1 96202603 WWIFTCKOQFWXEP-UHFFFAOYSA-N 310.379 -0.107 0 40 DBAB O=C(O)c1cc(S(=O)(=O)NCCO)ccc1NCCCO 217589722 PJZBZVVMADVFFR-UHFFFAOYSA-N 318.351 -0.550 0 40 DBAB O=C(CN1CCN(CCO)CC1)N1CCC[C@@H]1c1cnccn1 257294025 QSCYKKLICBHSSZ-OAHLLOKOSA-N 319.409 -0.250 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnc(C)cn2)[C@@H](C(=O)N(C)C)C1 257318479 VOCMRTMFYKTELF-CYBMUJFWSA-N 319.365 -0.454 0 40 DBAB C[C@H](OC(=O)c1ccc(C(=O)O[C@@H](C)C(N)=O)cc1)C(N)=O 5691670 TYCZOJBOJPQYOH-YUMQZZPRSA-N 308.290 -0.252 0 40 DBAB CC(=O)N1CCN(CC(=O)NC(=O)NCC(F)(F)F)CC1 38419486 DSTDNYRFRLREKP-UHFFFAOYSA-N 310.276 -0.461 0 40 DBAB NC(=O)CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 95443425 MCMXBIWNYIKVDM-LLVKDONJSA-N 304.306 -0.475 0 40 DBAB CCn1cc(S(=O)(=O)N2CCSC[C@@H]2C(N)=O)cn1 95461745 NMAOPOGTATZWPW-SECBINFHSA-N 304.397 -0.506 0 40 DBAB O=C(Cn1ccnc1)NC[C@@]1(O)CCN(c2ncccn2)C1 257286296 PLBPOTLEMURDFI-AWEZNQCLSA-N 302.338 -0.569 0 40 DBAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)c1cn(C)cn1 257294779 QVRMEKFFHVIQGX-HNNXBMFYSA-N 316.365 -0.077 0 40 DBAB CN1CCN([C@@H]2CN(S(=O)(=O)C3CCCC3)C[C@H]2O)CC1 257338212 YWLJCERNOPTHRU-ZIAGYGMSSA-N 317.455 -0.449 0 40 DBAB CN1CCN(C[C@@H]2OC[C@H](NC(=O)c3ccccc3)[C@H]2O)CC1 514288383 BXYVRCKWLREXTD-HRCADAONSA-N 319.405 -0.208 0 40 DBAB biogenic,in-vitro NC(=O)NC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 3319532 KVIHCSKMDVZFHT-CQSZACIVSA-N 318.289 -0.589 0 40 DBAB CC(=O)N1CCNC[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 20504958 QUESWBNILOTBSK-UONOGXRCSA-N 324.425 -0.253 0 40 DBAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 20648797 AQKBPPBFMCXPDR-WDEREUQCSA-N 320.411 -0.303 0 40 DBAB CN(C)c1ccc(NC(=O)[C@@H](N)CCS(C)(=O)=O)cn1 37020091 SIMCUTPKTRYYRU-JTQLQIEISA-N 300.384 -0.152 0 40 DBAB NC(=O)[C@@H]1CN(CC(=O)NC(=O)NCc2ccccc2)CCO1 51131608 NZPOLIHMFUCOAY-LBPRGKRZSA-N 320.349 -0.802 0 40 DBAB C[C@@H](NS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1)C(N)=O 57086072 UGDLHEBYSZFTLZ-ZCFIWIBFSA-N 324.355 -0.619 0 40 DBAB COc1ncnc2c1CN(Cc1cc(=O)n(C)c(=O)n1C)CC2 97202122 BRMOAIDTXNOOJJ-UHFFFAOYSA-N 317.349 -0.559 0 40 DBAB COc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ncn1 269117398 DJYNOJSFFQVCOJ-UHFFFAOYSA-N 321.381 -0.534 0 40 DBAB Cc1noc([C@H]2CO[C@@H]3CN(C(=O)c4ncn(C)n4)C[C@@H]32)n1 1565550178 SOPGNZOGSBFBDG-KXUCPTDWSA-N 304.310 -0.239 0 40 DBAB COCCOCCOCCOCCn1cc(F)c(=O)[nH]c1=O 1607463 OJABRBIAIAOBIW-UHFFFAOYSA-N 320.317 -0.628 0 40 DBAB C[n+]1cccc(C(=O)NCCCNC(=O)c2ccc[n+](C)c2)c1 1896785 KIVBXQADWFBXRL-UHFFFAOYSA-P 314.389 -0.115 0 40 DBAB CCn1cc(Nc2ncnc3c2NC(=O)CN3)c(C(N)=O)n1 41121512 HKICVRYKUWHXED-UHFFFAOYSA-N 302.298 -0.101 0 40 DBAB C[C@H](C(=O)O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 51659086 JJMIXTXHDBLZQQ-SNVBAGLBSA-N 313.379 -0.071 0 40 DBAB C[C@H](O)CN1CCN(C(=O)c2cccc(OCC(N)=O)c2)CC1 75602899 WWHOMFYTWWNLKC-LBPRGKRZSA-N 321.377 -0.311 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 96038659 HCAUVMRZKYTRPH-GMTAPVOTSA-N 304.368 -0.696 0 40 DBAB CC(C)CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]1O2 96252976 XOXORMVQMAHEBB-GRYCIOLGSA-N 319.427 -0.346 0 40 DBAB COCCOC[C@@]1(CNC(=O)c2cccnc2)C[C@H](O)[C@H](O)C1 107430624 FRBYUCVWUCUIHP-MIFYACCESA-N 324.377 -0.024 0 40 DBAB biogenic,in-vitro C[C@@]1(C(=O)NCc2cccnc2)CN(S(C)(=O)=O)CCO1 257286472 PLRWNYBHFUCADI-ZDUSSCGKSA-N 313.379 -0.252 0 40 DBAB C[C@H]1OCCN(C(=O)CNC(=O)c2ccc(F)cc2)[C@@H]1C(N)=O 285467531 RDRWVLKBTDABBS-RNCFNFMXSA-N 323.324 -0.343 0 40 DBAB CN1C[C@@H](NC(=O)CCn2c(=O)oc3ccccc32)C(=O)N1 538680553 HFOFRUCUIDQPOY-SECBINFHSA-N 304.306 -0.554 0 40 DBAB CN1C(=O)[C@@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@@H]2C1=O 1329364982 UISDCXYVTMGPAI-AOOOYVTPSA-N 319.342 -0.318 0 40 DBAB CC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3954174 QRXBACILKXKZHO-JKMUOGBPSA-N 301.368 -0.645 0 40 DBAB in-vitro OC[C@@H]1O[C@@H](n2cnc3c(N4CCCC4)ncnc32)[C@@H](O)[C@@H]1O 5395593 PGUZGBYEKYPBII-WQURNTSKSA-N 321.337 -0.962 0 40 DBAB C[C@@H](O)[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O 9575936 OPKGPTCVHCATKD-JMCQJSRRSA-N 305.290 -0.584 0 40 DBAB NC(=O)C1CCN(C(=O)c2cnc3nc(O)[nH]c(=O)c3c2)CC1 47403237 QKINBRLHGVELFK-UHFFFAOYSA-N 317.305 -0.639 0 40 DBAB CN1CCN(CCCCNS(=O)(=O)c2cnn(C)c2)CC1 69420971 BHRWDZUMROSCRR-UHFFFAOYSA-N 315.443 -0.274 0 40 DBAB CNC(=O)c1cnn(CC2CCN([C@H]3COC[C@H]3O)CC2)c1 257210758 BWAYFNQZFHFFDL-UONOGXRCSA-N 308.382 -0.286 0 40 DBAB CN(C(=O)CN1Cc2ccccc2C1=O)[C@@H]1CC[C@@H](O)[C@@H]1O 257267858 MJBPXQCFWXTVGW-UMVBOHGHSA-N 304.346 -0.015 0 40 DBAB COc1cc(OC)nc(N2CCN(S(C)(=O)=O)CC2)n1 286237989 ULVMJPFVBXLDTD-UHFFFAOYSA-N 302.356 -0.425 0 40 DBAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2N1C(C)C 585107712 VNJSBIANRUUWAK-SDDRHHMPSA-N 320.397 -0.516 0 40 DBAB NC(=O)CCN(CC(=O)N1CCNC1=O)Cc1ccccc1 9544409 SCGJLCWHNWYVCG-UHFFFAOYSA-N 304.350 -0.084 0 40 DBAB Cc1nn(CCC(N)=O)c(C)c1S(=O)(=O)N1CCOCC1 12755756 DQXYSSXHJGIDQY-UHFFFAOYSA-N 316.383 -0.604 0 40 DBAB COCCN(CC(N)=O)Cc1cc(=O)n2c(C)csc2n1 58202230 OGFIDOHSIMAOSK-UHFFFAOYSA-N 310.379 -0.002 0 40 DBAB Cc1cc(NC(=O)CN(C)Cc2cc(=O)n(C)c(=O)n2C)no1 95946922 AIXBEURQMOBXGP-UHFFFAOYSA-N 321.337 -0.549 0 40 DBAB Cn1cc(NC(=O)NC[C@@H](O)CN2CCCC2=O)ccc1=O 95956426 KPXJHYOTUDKVAH-LLVKDONJSA-N 308.338 -0.510 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(CC(=O)NC3CC3)C[C@H]2C)CC1 107058254 KOYBIILOYOVIEI-IUODEOHRSA-N 308.426 -0.251 0 40 DBAB COCC1(CNC(=O)NCC2CN(S(C)(=O)=O)C2)CCC1 252499594 SBXILXCTOMVNMQ-UHFFFAOYSA-N 319.427 -0.006 0 40 DBAB Cn1cc(N2C[C@@]3(CCCN(C[C@@H](O)CO)C3)C2=O)ccc1=O 585099677 WUBURASJTIKINM-CJNGLKHVSA-N 321.377 -0.833 0 40 DBAB CCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCCC1)CO2 2332243131 LEILKVGGFYGWSZ-LBPRGKRZSA-N 316.423 -0.113 0 40 DBAB CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1 1443797 ZPFXAWGLHCVKEA-UHFFFAOYSA-N 319.325 -0.364 0 40 DBAB C[C@@H](O)CNc1ccc(S(=O)(=O)N2CCOCC2)cn1 23640691 LKHJXDAGWGYXMJ-SNVBAGLBSA-N 301.368 -0.105 0 40 DBAB CS(=O)(=O)N1CCCN(CC(=O)NCc2ccco2)CC1 24921502 LIKSARJMMLBQDC-UHFFFAOYSA-N 315.395 -0.137 0 40 DBAB O=C(Cc1noc(C(=O)NCCO)n1)NCc1ccccc1 36358785 FJYGYLNBNONSIP-UHFFFAOYSA-N 304.306 -0.349 0 40 DBAB O=S1(=O)C[C@@H](O)[C@@H](NCCc2ccc3c(c2)OCCO3)C1 37487533 OUOKRIHSZSEEPG-NWDGAFQWSA-N 313.375 -0.252 0 40 DBAB COCCNC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O 40285433 CSONYNINRVYEEJ-UHFFFAOYSA-N 305.338 -0.192 0 40 DBAB CN(CC(N)=O)CC(=O)NCCOc1ccc2c(c1)OCO2 52832144 POWNYGAEDFSGDT-UHFFFAOYSA-N 309.322 -0.673 0 40 DBAB COc1ccc2c(c1)CCC[C@@H]2CC(=O)NC(C(N)=O)C(N)=O 57153543 GXMDHXGUWJWNQN-SNVBAGLBSA-N 319.361 -0.039 0 40 DBAB C[C@H](C(=O)NC(N)=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 69669448 DGVBDFMUBFVUNY-TZMCWYRMSA-N 320.393 -0.079 0 40 DBAB Cn1cnc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)c1 108534842 XHVRJHRSWFONDE-UHFFFAOYSA-N 312.395 -0.036 0 40 DBAB CCCn1ccnc1CN1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 257209948 BSNBWAJFQXNXNK-GHMZBOCLSA-N 302.400 -0.613 0 40 DBAB COc1ccc(S(=O)(=O)NCC(=O)NCCO)cc1OC 299438909 ITDCNUXCAQIACN-UHFFFAOYSA-N 318.351 -0.909 0 40 DBAB Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@H](O)[C@@H](N(C)C)C1 521394441 FYGKKTSYVNZWCU-QWRGUYRKSA-N 302.400 -0.668 0 40 DBAB CO[C@@H]1COC[C@H]1NC(=O)Cc1ccc(-n2cnnn2)cc1 566261621 VHOZQEZTEIDCAP-CHWSQXEVSA-N 303.322 -0.265 0 40 DBAB O=C(Nc1cnccn1)C1CN(c2cc(-n3cncn3)ncn2)C1 575609821 QLCXUGYTRISZIJ-UHFFFAOYSA-N 323.320 -0.078 0 40 DBAB CNC(=O)CN1CC[C@@H](OC)[C@H](CC(=O)N2CCOCC2)C1 585274289 IESARCOSLGLECM-CHWSQXEVSA-N 313.398 -0.682 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@@H](C(=O)NC1CCC1)C2 2055714550 GTTKWVKTNBHWJG-SNVBAGLBSA-N 306.366 -0.164 0 40 DBAB OC[C@@H]1O[C@H](NC(=S)OC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O 5289962 ZVODTJXEIOKKBX-KQSJRHEJSA-N 321.395 -0.990 0 40 DBAB Cn1c(=O)n(CC(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc21 25008855 HFCWGIHVCFEGMX-JTQLQIEISA-N 323.374 -0.357 0 40 DBAB Cc1n[nH]c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1C(=O)O 70197603 OTZJGLFWTWSLQO-UHFFFAOYSA-N 316.339 -0.698 0 40 DBAB Cc1cc(NC(=O)CN2CCO[C@@H](Cn3cncn3)C2)n(C)n1 71876546 PZOYTFXEFCIGSF-GFCCVEGCSA-N 319.369 -0.340 0 40 DBAB CCCc1cc(C(=O)NCCN2CCS(=O)(=O)CC2)[nH]n1 72280305 JCGBOIUKXBIRCE-UHFFFAOYSA-N 314.411 -0.178 0 40 DBAB CCCn1ccc(C(=O)N[C@H]2CN(C(C)=O)C[C@H]2C(N)=O)n1 257247458 IZCTWENNLLVHFQ-PWSUYJOCSA-N 307.354 -0.645 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@@H](Oc2ncccn2)C1 575604823 BUYBOTZULVWMMM-LLVKDONJSA-N 301.306 -0.287 0 40 DBAB COc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 3310466 WRHJLQNUJNCDLD-JTQLQIEISA-N 316.335 -0.308 0 40 DBAB in-vitro COc1ccnc(N2CCN(C(=O)CN3CCCC3=O)CC2)n1 65529697 OXRFNTQVNGJVPM-UHFFFAOYSA-N 319.365 -0.244 0 40 DBAB CC(C)(O)CN1CCN(C(=O)CN2CSCC2=O)CC1 69948330 HDVVSUKKAODLHM-UHFFFAOYSA-N 301.412 -0.566 0 40 DBAB COc1ccnc(N2CCN(C(=O)[C@H](C)n3cncn3)CC2)n1 71819935 JQKSCICWRNUULX-NSHDSACASA-N 317.353 -0.014 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@H]2CN(Cc3cccnc3)C[C@H]21 96246335 WJIKPRUJCULTGA-KGLIPLIRSA-N 318.377 -0.419 0 40 DBAB O=C1NCCC[C@@H]1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889108435 HKAHTYHAWPJXBV-PWSUYJOCSA-N 301.412 -0.189 0 40 DBAB CNC(=O)C1(Nc2ccnn2C)CCN(C(=O)CN(C)C)CC1 2055746274 IYCUHRQTLCIBOJ-UHFFFAOYSA-N 322.413 -0.499 0 40 DBAB CC(=O)N[C@@H]1[C@@H](OC2CCCCC2)O[C@@H](CO)[C@@H](O)[C@@H]1O 3898913 FDLAXPMYQUZWTM-QNSTZXKLSA-N 303.355 -0.721 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)CN2CCCC2=O)CC1 71881928 FWZANHJFAKUIRF-ZDUSSCGKSA-N 313.398 -0.850 0 40 DBAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(S(C)(=O)=O)C1 72369547 XOGXRAAPEPLZKM-QMMMGPOBSA-N 307.397 -0.048 0 40 DBAB CC(=O)N1CCN(C[C@@]2(O)CCN(C(=O)C3CCC3)C2)CC1 257264048 LSROJFQHVOOSNG-INIZCTEOSA-N 309.410 -0.086 0 40 DBAB O=C(/C=C/c1cnc[nH]1)N1CCC2(CC1)C[C@H](CO)NC2=O 585291958 UDOOSEAFGWITBX-YYRQZUAOSA-N 304.350 -0.088 0 40 DBAB COCCCNC(=O)[C@@H](C)N1CCN(CCC(=O)O)CC1 35687267 IUUKGUAZMKBBLB-GFCCVEGCSA-N 301.387 -0.380 0 40 DBAB CS(=O)(=O)N1CCC(NC(=O)N(CCO)C2CC2)CC1 65443337 WVTQMTRDCHQFQN-UHFFFAOYSA-N 305.400 -0.423 0 40 DBAB O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cccnc1)c1cncnc1 72321586 STUCWCWYRDTTLG-AAVRWANBSA-N 300.318 -0.121 0 40 DBAB biogenic,in-vitro COC(=O)[C@H]1C[C@H](C(=O)OC)[C@H](C(=O)OC)C[C@@H]1C(=O)OC 96028284 WXORPFRDBYGNKY-AATLWQCWSA-N 316.306 -0.063 0 40 DBAB CC(C)CN1[C@@H]2CN(C3COC3)C[C@@H]2OCCS1(=O)=O 1534645943 WVWQZEWLLKHARY-OLZOCXBDSA-N 304.412 -0.244 0 40 DBAB CCS(=O)(=O)N1CCC[C@@](C(=O)NC)(n2cccn2)C1 2055772834 LKPSTDGNSNEVKE-GFCCVEGCSA-N 300.384 -0.230 0 40 DBAB CN(C)c1cc(N2CCO[C@H](C(=O)N3CCOCC3)C2)ncn1 2086884588 QEYRHUGSUHGSAG-LBPRGKRZSA-N 321.381 -0.393 0 40 DBAB CCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2 2332243082 IHEZPMFUUOVZRG-JTQLQIEISA-N 314.367 -0.917 0 40 DBAB CCCCOc1ccc(C(=O)NC(C(N)=O)C(N)=O)cc1OC 55274839 CBXBOFJSRVFQFG-UHFFFAOYSA-N 323.349 -0.057 0 40 DBAB NC(=O)c1ccc(=O)n(CC(=O)N2CCc3sccc3C2)n1 58278827 PNKCFXGKCDOKSP-UHFFFAOYSA-N 318.358 -0.011 0 40 DBAB COCCN1CCN(c2ncnc3c2cnn3CCO)CC1 97200359 NRCZSQGNFHRYEB-UHFFFAOYSA-N 306.370 -0.413 0 40 DBAB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CO)CO 218134705 VNKMRQMIRYSZKM-NEPJUHHUSA-N 300.332 -0.103 0 40 DBAB O=C(O)CN1CC[C@H](N2C(=O)c3ccccc3S2(=O)=O)C1=O 853004588 VISJPHWXEHKWNQ-VIFPVBQESA-N 324.314 -0.483 0 40 DBAB CNC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 21997652 UQEQNBGWJUJXLE-YMTOWFKASA-N 311.338 -0.224 0 40 DBAB Cc1n[nH]c([C@@H]2CN(Cc3cc(=O)n(C)c(=O)n3C)CCO2)n1 76048802 UNFOCXCASDTZTQ-NSHDSACASA-N 320.353 -0.916 0 40 DBAB O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1CCOCC1 77973151 ZASXUOMKEAJQCA-UHFFFAOYSA-N 319.287 -0.029 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1-n1cnnn1 79482971 WWLYCUGCIDXKJH-VIFPVBQESA-N 307.335 -0.421 0 40 DBAB CN(C)CC(=O)N1CC[C@]2(CCN(c3cnn(C)c3)C2=O)C1 96159580 TXSRLVJNCYVTEG-HNNXBMFYSA-N 305.382 -0.063 0 40 DBAB CC(C)C1=C[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]21 104264967 LNOGRLZXKIGLHH-BQDHBJIRSA-N 314.341 -0.148 0 40 DBAB Cc1n[nH]c(C)c1CC(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257206792 BEWZYTVLDMLFON-MRXNPFEDSA-N 322.409 -0.135 0 40 DBAB Cc1cn(C)c([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1 257237493 HGSRTPJFKQVXRU-LLVKDONJSA-N 319.365 -0.014 0 40 DBAB O=C(c1cnc(O)nc1O)N1CC[C@](O)(CN2CCCC2)C1 257284816 PELHZCQFJXBWOH-AWEZNQCLSA-N 308.338 -0.439 0 40 DBAB CC1CC(C(=O)N2C[C@@H]3OCCN(S(C)(=O)=O)[C@@H]3C2)C1 1565544051 CNCHRIQGSRGQMN-HCWSGVFWSA-N 302.396 -0.096 0 40 DBAB Cn1cnc2c(N3CCO[C@H](C(=O)NC4CC4)C3)ncnc21 1888859297 JXDAJDHQYPADSU-JTQLQIEISA-N 302.338 -0.153 0 40 DBAB Cc1nn(C)c2cnn(CC(=O)NCCN3CCOCC3)c12 40714594 YVCGIIFWLZZKBK-UHFFFAOYSA-N 306.370 -0.473 0 40 DBAB NC(=O)C(NC(=O)c1ccc(Oc2ccccc2)nc1)C(N)=O 45063686 KBBXKQKGEKNFBI-UHFFFAOYSA-N 314.301 -0.057 0 40 DBAB C[C@H](C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)n1cccn1 49035560 DQFYLEXVZGENOM-GHMZBOCLSA-N 300.384 -0.016 0 40 DBAB CC(C)(C)OC(=O)NCCC(=O)N1CCn2c(n[nH]c2=O)C1 95942065 JERZUUKOQAHFKE-UHFFFAOYSA-N 311.342 -0.172 0 40 DBAB COC(=O)CS(=O)(=O)N1CC(S(=O)(=O)CC(C)C)C1 96380324 VODGXJZHSICGBX-UHFFFAOYSA-N 313.397 -0.756 0 40 DBAB CN(C)c1ccc(O[C@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C2)nn1 225442750 AEHMYLYSSAJXDN-WDEREUQCSA-N 319.365 -0.199 0 40 DBAB CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(CC(N)=O)C1 257222617 DUANPJUOUJTAGS-SECBINFHSA-N 300.384 -0.447 0 40 DBAB Cc1noc(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1 257302390 SCSXRURJIQMCPE-HUUCEWRRSA-N 322.409 -0.347 0 40 DBAB CN(C)[C@H]1CN(C(=O)CCc2ccc(C(N)=O)cc2)C[C@@H]1O 565197404 YQAXQJMVHHKVEQ-KBPBESRZSA-N 305.378 -0.149 0 40 DBAB CCN(C(=O)Cn1ccc(C2CC2)n1)[C@@H]1COC[C@@H](O)[C@H]1O 585286009 HDQPGEFBGLRGHO-NFAWXSAZSA-N 309.366 -0.270 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]21 1565544238 GSGVARKKTRCKCZ-QWRGUYRKSA-N 314.367 -0.715 0 40 DBAB COc1nc(OC)nc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889093033 FKZRENOBJKTHSS-VIFPVBQESA-N 309.326 -0.627 0 40 DBAB NC(=O)C1CCN(C(=O)Cn2ncc3cccn3c2=O)CC1 12143255 MIXNHGNTGQTNON-UHFFFAOYSA-N 303.322 -0.780 0 40 DBAB CC(C)NC(=O)CN1CCCN(c2ccc3nnnn3n2)CC1 36734434 HKJDLSUYGMGGIR-UHFFFAOYSA-N 318.385 -0.444 0 40 DBAB C[C@@H]1CCCCN1CCNC(=O)N1CCN(CC(N)=O)CC1 45315098 XALWYKDRYOZGNW-CYBMUJFWSA-N 311.430 -0.327 0 40 DBAB CN(CC(=O)NCc1ccc2c(c1)OCCO2)S(C)(=O)=O 46041591 YSCDLZSXCGREQP-UHFFFAOYSA-N 314.363 -0.035 0 40 DBAB CNC(=O)C1CCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 89385994 QVWZWSCCYVSMTE-JTQLQIEISA-N 317.411 -0.411 0 40 DBAB O=C(NC[C@@]1(O)CCN(c2ncccn2)C1)C1CCOCC1 257220323 DKJVRDCTCAUXAO-HNNXBMFYSA-N 306.366 -0.039 0 40 DBAB COc1nc(CNC(=O)[C@@H]2CCOC2)nc(N2CCOCC2)n1 575604027 OLPWBOYNKLQNDZ-SNVBAGLBSA-N 323.353 -0.631 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)NC[C@@H]1Cc2ccccc2O1 33116892 MRIBDAAGWXQKKI-NSHDSACASA-N 301.302 -0.344 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H]2C(=O)O)C1 37435331 ZNJFAFGTTQGGOQ-NXEZZACHSA-N 304.368 -0.266 0 40 DBAB CCN(CC)C(=O)CN1CCN(c2ccc3nnnn3n2)CC1 57364687 HWRXVUZTXXIJCO-UHFFFAOYSA-N 318.385 -0.490 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@H](c1ccccc1)n1cnnn1 79474010 FVOYUGATPPWITN-RYUDHWBXSA-N 321.362 -0.434 0 40 DBAB COCC(=O)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1 96059633 XVBNIRMKZRECKF-UHFFFAOYSA-N 318.337 -0.738 0 40 DBAB O=C1CCCCCN1CCCNS(=O)(=O)N1CCOCC1 44896254 FARZWQDJBSRWHB-UHFFFAOYSA-N 319.427 -0.054 0 40 DBAB Cc1noc(C2CCN(CC(=O)N3CCNC(=O)C3)CC2)n1 65548521 KQADTTFCOFNWCC-UHFFFAOYSA-N 307.354 -0.484 0 40 DBAB Cn1nc(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)ccc1=O 71864097 FUTJZBXDIGAXCT-ZDUSSCGKSA-N 322.409 -0.055 0 40 DBAB CCc1nnc2n1C[C@H](NC(=O)C1=NN(C)C(=O)CC1)CC2 97198417 BCNAMLRNPBJWLZ-SECBINFHSA-N 304.354 -0.120 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccncc3)C2)C1=O 225381332 MCOOZUDLNHGLIV-OLZOCXBDSA-N 316.361 -0.930 0 40 DBAB biogenic,in-vitro O=C(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)c1cccs1 514288910 LIQDPTHKTFRSBL-GMXVVIOVSA-N 312.391 -0.062 0 40 DBAB biogenic,in-vitro O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2ccnn2)C1 1775995169 GEOAMDDJJDDANK-UHFFFAOYSA-N 314.349 -0.129 0 40 DBAB Cc1cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1C(C)C 4940511 MBIDUZOJVJGKNN-UHFFFAOYSA-N 318.337 -0.476 0 40 DBAB COCCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 13545883 KRSWYPWIRLABIP-JKSUJKDBSA-N 319.313 -0.174 0 40 DBAB COCCOn1nnc2ccc(S(=O)(=O)N(C)C)cc21 24265715 AGRLJGJEGBJZIK-UHFFFAOYSA-N 300.340 -0.243 0 40 DBAB NC(=O)C(NC(=O)c1csc(-c2ccccc2)n1)C(N)=O 24928248 DKBIRTWHUBOLBN-UHFFFAOYSA-N 304.331 -0.121 0 40 DBAB CC(C)NC(=O)CN(C)CC(=O)NCCC(=O)N1CCCC1 32820643 DCTKFIABMSRYJY-UHFFFAOYSA-N 312.414 -0.429 0 40 DBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCC(N2CCNC2=O)CC1 55786690 VIDCJILULPNCKT-SNVBAGLBSA-N 315.395 -0.563 0 40 DBAB Cc1cccn(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O 65551860 OGVSOZNOLIKVBH-UHFFFAOYSA-N 313.379 -0.739 0 40 DBAB NC(=O)Cc1csc(NC(=O)[C@H]2CSCCC(=O)N2)n1 75171426 WQVCUNFKBVCIJL-SSDOTTSWSA-N 314.392 -0.269 0 40 DBAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cnn(C)c2)C1 2055771602 LFNJJZCISUZGDE-OAHLLOKOSA-N 316.365 -0.006 0 40 DBAB COc1cccc(OC)c1OC[C@H](O)CN(CCO)CCO 2675098 LOBLEFZCKYKVPW-GFCCVEGCSA-N 315.366 -0.270 0 40 DBAB CC(=O)N[C@H]1[C@H](Oc2cccc(C)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 4043780 JFICXQDPVXZJIH-KJWHEZOQSA-N 311.334 -0.682 0 40 DBAB biogenic COC(=O)CCn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 4250917 SKMSBLKUOYFCFR-UHFFFAOYSA-N 319.321 -0.442 0 40 DBAB CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NC2CC2)nn1 8299299 UIMPSGIJQNUZEP-GLQYFDAESA-N 318.425 -0.014 0 40 DBAB biogenic,in-vitro O=C1CN(C(=O)CCn2nnc3ccccc3c2=O)CCN1 23420823 SXMIXUMWYMLDDJ-UHFFFAOYSA-N 301.306 -0.860 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCN(Cc2ccco2)CC1 44916112 XTYBVWSMPZTRCK-UHFFFAOYSA-N 315.395 -0.137 0 40 DBAB CCN1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 52929770 SNJHQAHSGIJGME-UHFFFAOYSA-N 301.350 -0.044 0 40 DBAB CCOC(=O)c1c[nH]nc1S(=O)(=O)NCCN(C)CC 54127552 MKZXNVUJIPBVOD-UHFFFAOYSA-N 304.372 -0.184 0 40 DBAB O=C(CCn1cnnn1)N1CCN(Cc2cccnc2)CC1 524734692 DBQARPGVAGITLS-UHFFFAOYSA-N 301.354 -0.197 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2cc3ncc(C)cn3n2)[C@@H]1O 585285949 GFPMFSCOWPUQFI-BZPMIXESSA-N 320.349 -0.116 0 40 DBAB Cn1cnc(C(=O)N2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CC3)C2)n1 1565546688 ICJRNIBUGMYXQC-QJPTWQEYSA-N 319.365 -0.429 0 40 DBAB CNC(=O)c1nn(C)cc1NC(=O)c1nc2ncccn2n1 2808771 WQGYSNVOKYMTBG-UHFFFAOYSA-N 300.282 -0.530 0 40 DBAB COCCS(=O)(=O)N1CCC(NC(=O)[C@H]2CCCO2)CC1 72265447 LTFYDBVLWMYKKY-GFCCVEGCSA-N 320.411 -0.278 0 40 DBAB Cc1cc(CCC(=O)NCC(N)=O)nc([C@H]2CCCNC2)n1 72366925 ZBVBFHBEFVPPRF-NSHDSACASA-N 305.382 -0.214 0 40 DBAB COC(=O)[C@@H]1CN(C(=O)CN)CCN1C(=O)OC(C)(C)C 79418542 RDIBFQDEIYIAGR-VIFPVBQESA-N 301.343 -0.434 0 40 DBAB NS(=O)(=O)c1ccc(N/C=c2\sc3ncnn3c2=O)cc1 256055838 WFBOLNQWCIDPKN-UITAMQMPSA-N 323.359 -0.633 0 40 DBAB CC(=O)N1CCN(C(=O)CCn2ccc(C)n2)C[C@H](C(N)=O)C1 257287592 PQPWOJQVIWYEMS-CYBMUJFWSA-N 321.381 -0.626 0 40 DBAB COCCNC(=O)[C@H]1CCc2c(C(=O)NCCCO)ncn2C1 2055716101 ZGLHPBKUGBECEP-NSHDSACASA-N 324.381 -0.680 0 40 DBAB CN(C(=O)CNC(=O)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 31611069 QDLIIUDQITURIC-ZDUSSCGKSA-N 324.402 -0.009 0 40 DBAB Cn1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1=O 65520861 ROYFJLBVOCNREC-UHFFFAOYSA-N 313.379 -0.005 0 40 DBAB Cn1c(Cn2c(-c3ccccn3)noc2=O)cc(=O)n(C)c1=O 69419134 ZSSBSZZTMGUKAE-UHFFFAOYSA-N 315.289 -0.656 0 40 DBAB CN(C)C(=O)CO[C@@H]1COC2(CCN(S(C)(=O)=O)CC2)C1 96106607 IAEWYXZGNOZMMP-NSHDSACASA-N 320.411 -0.326 0 40 DBAB COCCN1C(=O)CO[C@H]2CN(CC3(O)CCOCC3)C[C@@H]21 2037846763 YFKPKIXXWJAPIT-STQMWFEESA-N 314.382 -0.914 0 40 DBAB NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O 2384966 PYFIQROSWQERAS-LBPRGKRZSA-N 318.333 -0.645 0 40 DBAB biogenic,in-vitro CN(C)CCCO[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 4211931 YXBQLONCIPUQKO-UJPOAAIJSA-N 305.371 -0.447 0 40 DBAB in-man CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC=O 6126702 SEOUOOVGJTUWCA-CTTWBBHYSA-N 309.318 -0.053 0 40 DBAB C[C@@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 13000139 PXJJZYGEQWCZJR-MRVPVSSYSA-N 314.367 -0.068 0 40 DBAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCCC1=O 35907738 LDUVVSZUEINDHN-URBCHYCLSA-N 308.334 -0.231 0 40 DBAB CCS(=O)(=O)N1CCC(NC(=O)[C@H]2CC(=O)N(C)C2)CC1 46330992 WNIULUIVLFBUJS-JTQLQIEISA-N 317.411 -0.605 0 40 DBAB C[C@H]1CN(CCCS(=O)(=O)N(C)C)CCN1C[C@@H](C)O 71864628 IIELZYWKSZRWJR-QWHCGFSZSA-N 307.460 -0.345 0 40 DBAB CCOCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1 96259704 PSFDGAZJSXESEO-UHFFFAOYSA-N 323.397 -0.121 0 40 DBAB CC(C)CNC(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(C)S3(=O)=O)O2 96264067 YAVQYHZLYWXFSN-NTZNESFSSA-N 317.411 -0.161 0 40 DBAB O=C(O)C[C@@]1(C(=O)O)CCN(S(=O)(=O)C[C@@H]2CCCO2)C1 548579366 RACWWFRZUXDWPP-CABZTGNLSA-N 321.351 -0.253 0 40 DBAB C[C@H](O)[C@H](C(=O)O)[C@@H]1C[C@H](SCC/N=C/N)C(C(=O)O)=N1 34256277 GGEWNUMDSNUHAH-JBDRJPRFSA-N 317.367 -0.545 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCCNC2=O)CC1 40522184 RWQNYAWKESKGGQ-LLVKDONJSA-N 317.411 -0.557 0 40 DBAB O=C(CCN1CCC[C@@H](O)C1)N1CCN(c2ncccn2)CC1 45735083 QAMOADTXKPGBJD-CQSZACIVSA-N 319.409 -0.028 0 40 DBAB COc1ccc(C)cc1NC(=O)CNC(=O)Cn1cnnn1 58171603 DXOQRHCNTUOWIP-UHFFFAOYSA-N 304.310 -0.255 0 40 DBAB Cc1cnn(C[C@H]2CCCN2C(=O)CN2C(=O)CNC2=O)c1 71866847 KJSRWKVFCNLQTG-LLVKDONJSA-N 305.338 -0.266 0 40 DBAB Cn1cc(CN2C[C@H]3OC[C@H](C(=O)N4CCOCC4)[C@H]3C2)cn1 96215439 LTQAJGXZAXBYKC-QLFBSQMISA-N 320.393 -0.274 0 40 DBAB Cn1cc(CN2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)cn1 108529166 BXWRLQLOIOGPRA-STQMWFEESA-N 314.411 -0.345 0 40 DBAB Cc1cc([C@@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)ccn1 257225244 FFKHAYOUCNDNOL-LBPRGKRZSA-N 313.379 -0.161 0 40 DBAB Cc1c(CN2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)cnn1C 257238713 HMFDMHMZWMOKSK-CHWSQXEVSA-N 304.354 -0.573 0 40 DBAB O=C(c1cccnn1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 257268966 MNZVHWBZDVKXDU-KBPBESRZSA-N 306.366 -0.226 0 40 DBAB Cc1nc(C2CCN([C@@H]3COC[C@@H]3O)CC2)ncc1C(N)=O 257276839 NVJBTTLXDBRJEB-OLZOCXBDSA-N 306.366 -0.177 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2cc(C)nc(N(C)C)n2)[C@@H]1O 585285310 BBJJXLPBHJGWTP-UPJWGTAASA-N 324.381 -0.302 0 40 DBAB O=C1NCCC[C@H]1N1CCCN(S(=O)(=O)C2CC2)CC1 1889134421 HLVUTWVVAVBPAF-GFCCVEGCSA-N 301.412 -0.235 0 40 DBAB CC1([C@@H]2C[C@@](C)(Cn3ccc(=O)[nH]c3=O)OC2=O)OCCO1 1590969 FHIGOTJBGNICSN-RNCFNFMXSA-N 310.306 -0.379 0 40 DBAB CN1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 3300002 FFBCXSWXQWSRFL-UHFFFAOYSA-N 305.290 -0.075 0 40 DBAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)N(C)C(=O)NC)cnc21 12907595 ZMBVBYCKSPYUOD-UHFFFAOYSA-N 305.294 -0.484 0 40 DBAB O=CN1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1 13688948 XUGYFXMNLGCLED-BETUJISGSA-N 319.361 -0.372 0 40 DBAB CN1CCCN(c2cnn(CCn3cncn3)c(=O)c2)CC1 20205435 LNNKMGGDLRZKMM-UHFFFAOYSA-N 303.370 -0.323 0 40 DBAB O=C(NCCO)C(=O)NCCNC(=O)c1cc2ccccc2[nH]1 20744656 RPMFFWXYQOOHEC-UHFFFAOYSA-N 318.333 -0.878 0 40 DBAB CS(=O)(=O)NC1CC2(CCN(C(=O)[C@@H]3CCOC3)C2)C1 108527418 BDUGQEKWNZUOKE-XSRFYTQQSA-N 302.396 -0.047 0 40 DBAB CC(C)(O)C(C)(C)OB(O)c1cncc(S(C)(=O)=O)c1 232320852 FQJYONILKICBIE-UHFFFAOYSA-N 301.173 -0.261 0 40 DBAB CNC(=O)[C@@]1(C)CN(C(=O)CN2CCCCCC2=O)CCO1 257226001 FISIZKWJQBDLJT-OAHLLOKOSA-N 311.382 -0.248 0 40 DBAB O=C1N(Cc2cncs2)C[C@]12CCCN(C[C@@H](O)CO)C2 585099639 UFWAFJMAJZRJTQ-BXUZGUMPSA-N 311.407 -0.079 0 40 DBAB CO[C@H]1CN(C(=O)/C=C/CN2CCOCC2)C[C@@H]1CC(N)=O 585290351 BUQIJCVLKRDQEV-IVPXFZNXSA-N 311.382 -0.776 0 40 DBAB O=C(c1csnn1)N1C[C@@H]2OC[C@H](C(=O)N3CCCO3)[C@@H]2C1 1565552022 NSNLUQOKRIMJHY-QXEWZRGKSA-N 324.362 -0.211 0 40 DBAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)NCCO 12902620 UWXAHLDREIOKTG-UHFFFAOYSA-N 303.318 -0.170 0 40 DBAB biogenic O=C(O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C1=O 16449364 ZCVZLFODMQEZFF-IDVBIJSJSA-N 317.297 -0.138 0 40 DBAB OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@H]1O 21985541 HJXWZGVMHDPCRS-WUZBBMAGSA-N 321.120 -0.255 0 40 DBAB O=C(COC(=O)CN1C(=O)CCC1=O)NC(C1CC1)C1CC1 24181056 FIZQLOIFHVNLSF-UHFFFAOYSA-N 308.334 -0.017 0 40 DBAB CN(C)S(=O)(=O)CCCN1CCO[C@H](Cn2cncn2)C1 69840758 NTDXWDTYRAWSIA-LBPRGKRZSA-N 317.415 -0.740 0 40 DBAB Cc1nc2n(n1)C[C@H](NCC(=O)N[C@H]1CCCCNC1=O)CC2 78783644 IFLDTXFVVDZOBG-NEPJUHHUSA-N 320.397 -0.724 0 40 DBAB COC[C@](C)(NC(=O)Cn1nc2ccccn2c1=O)C(=O)OC 79093866 LLUFZQDMDSLYRP-AWEZNQCLSA-N 322.321 -0.810 0 40 DBAB Nc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)C3CCNCC3)C1)C2 257218212 DCGQZRSBWQNUET-OAHLLOKOSA-N 318.381 -0.453 0 40 DBAB CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C1 514288755 DQTLJEPIWPYAKL-HZPDHXFCSA-N 316.405 -0.067 0 40 DBAB biogenic,in-vitro COc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2N)cc1 3406060 GEHYANBJJWCFNV-UHFFFAOYSA-N 322.350 -0.046 0 40 DBAB CNC(=O)Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O 5056598 WHAXLVQJGWIQBY-UHFFFAOYSA-N 302.269 -0.138 0 40 DBAB CC[C@H](CO)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1 47601363 QFMBTYMQAJJWIF-LLVKDONJSA-N 315.395 -0.053 0 40 DBAB CCOC(=O)N1CCN(C[C@H](O)CN2CCOCC2)CC1 71843689 FCVPXMNIQOMEGN-ZDUSSCGKSA-N 301.387 -0.546 0 40 DBAB COCCN1CCC(CNC(=O)[C@@H](C)S(C)(=O)=O)CC1 89478579 FFJMNECXFJWDBN-LLVKDONJSA-N 306.428 -0.106 0 40 DBAB COC(=O)c1c(S(=O)(=O)N2CCC(N)CC2)n[nH]c1C 96517049 PQCKRKTYJNXKKW-UHFFFAOYSA-N 302.356 -0.383 0 40 DBAB COc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 97974195 QFGKCCNEHWKCTD-GAWUUDPSSA-N 316.701 -0.900 0 40 DBAB in-vitro O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCCN1CCOCC1 100474546 OPQPMVOMQCIOLA-CYDGBPFRSA-N 310.350 -0.521 0 40 DBAB CCN(CC)S(=O)(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257263830 LRRLPYQOABOPJM-CYBMUJFWSA-N 321.443 -0.658 0 40 DBAB CN(C)CCN1C[C@H]2CN(C(=O)c3csnn3)C[C@@H]2C1=O 1565544433 KOLHSNNLMQIDJI-UWVGGRQHSA-N 309.395 -0.370 0 40 DBAB COc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)cn1 40268594 QXOYHGHISRWPBI-UHFFFAOYSA-N 322.365 -0.133 0 40 DBAB COCc1nn(CC(=O)N2CC(=O)Nc3ccccc32)c(=O)o1 79106746 QUGFJQMTAFAOGG-UHFFFAOYSA-N 318.289 -0.032 0 40 DBAB COCCN1CCC(CNC(=O)[C@H](C)S(C)(=O)=O)CC1 89478576 FFJMNECXFJWDBN-NSHDSACASA-N 306.428 -0.106 0 40 DBAB CS(=O)(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCCO2)C1 247545325 UJFMZIPCFWCGBZ-LLVKDONJSA-N 314.367 -0.247 0 40 DBAB CN(CCC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O)Cc1cccnc1 585283554 BSWLMQVTXGCSRZ-NFAWXSAZSA-N 309.366 -0.860 0 40 DBAB C[C@@H]1NC(=O)COC12CCN(C(=O)CCS(C)(=O)=O)CC2 1565552460 VFMJVRVBEMNBTJ-JTQLQIEISA-N 318.395 -0.683 0 40 DBAB COC(=O)c1cc(C(=O)Nc2cnn(C)c2C(N)=O)n(C)n1 2778163 DUGIDGQHMLUFIJ-UHFFFAOYSA-N 306.282 -0.709 0 40 DBAB Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]2OC(=S)O[C@@H]12 4823805 DGJYEBVIXPGGMN-WDHZHIADSA-N 309.307 -0.633 0 40 DBAB COc1ccc2c(c1)CCC[C@H]2CC(=O)NC(C(N)=O)C(N)=O 57153544 GXMDHXGUWJWNQN-JTQLQIEISA-N 319.361 -0.039 0 40 DBAB CC(=O)N1CCC[C@H]1c1cnc(CCC(=O)NCC(N)=O)cn1 72366911 JOOBVZMPLGRQHZ-ZDUSSCGKSA-N 319.365 -0.306 0 40 DBAB CC(=O)Nc1nnc(S(=O)(=O)NC2CCN(C)CC2)s1 74861099 WEIKQSOISNRJPU-UHFFFAOYSA-N 319.412 -0.131 0 40 DBAB CC(C)=C1N=C2NC(=O)C[C@H](C(=O)NC[C@H]3CCCO3)N2N1 101772202 MHVDOQULQOKCJM-NXEZZACHSA-N 307.354 -0.402 0 40 DBAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCCC1=O 225749753 LDUVVSZUEINDHN-RSLMWUCJSA-N 308.334 -0.231 0 40 DBAB CC(=O)N1CCC(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)CC1 257211666 BZUUBPDDXVXQRO-HUUCEWRRSA-N 309.410 -0.088 0 40 DBAB O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(C(=O)O)cc1 3274602 NNVCPSGPLJNJIS-UHFFFAOYSA-N 322.302 -0.113 0 40 DBAB O=C(COC(=O)C1CC1)NCCNC(=O)COC(=O)C1CC1 6058030 MRAWHOVITHEWTQ-UHFFFAOYSA-N 312.322 -0.875 0 40 DBAB CN1C(=O)N(C)[C@H]2OC3O[C@@H]4[C@H](OC3O[C@@H]21)N(C)C(=O)N4C 13427101 AJRIDPUDWMSBBF-CLEOHUHOSA-N 314.298 -0.969 0 40 DBAB O=C(CO)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14123662 QLDBOIOTFCXZJX-UHFFFAOYSA-N 314.363 -0.684 0 40 DBAB O=C1[C@H]2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1 19370745 OYQZZXAGZPQPQW-CQSZACIVSA-N 324.425 -0.197 0 40 DBAB Cc1n[nH]c(C)c1S(=O)(=O)NCCCN1CCNCC1 19681075 JHYAKAYSDZUNLT-UHFFFAOYSA-N 301.416 -0.400 0 40 DBAB CC(C)Cn1c(N)c(C(=O)CN2CCOCC2)c(=O)[nH]c1=O 28914079 MBRQVLDDBRZPNW-UHFFFAOYSA-N 310.354 -0.710 0 40 DBAB O=C1CN(C(=O)CCn2ncc(=O)c3ccccc32)CCN1 32820565 GBZWILCEGBSLFU-UHFFFAOYSA-N 300.318 -0.255 0 40 DBAB CCS(=O)(=O)NCCNS(=O)(=O)c1ccccc1OC 58308887 FXLKXEYHXSGBAL-UHFFFAOYSA-N 322.408 -0.087 0 40 DBAB CC(C)(C)[C@@H](O)CN1CCN(CCN2C(=O)CNC2=O)CC1 69814378 DDPUQRKHADEBBL-LBPRGKRZSA-N 312.414 -0.437 0 40 DBAB COC[C@H]1C[C@@H](NS(=O)(=O)c2c(C)noc2C)[C@H](O)[C@@H]1O 225508214 OIUYYPNCYNVLAS-DBIOUOCHSA-N 320.367 -0.674 0 40 DBAB biogenic,in-vitro C[C@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)N2CCOCC2)C1 521398237 DRBQRDRMRYBYJK-CMPLNLGQSA-N 302.396 -0.237 0 40 DBAB COCCN1CC[C@]2(CN(C(=O)c3ncn(C)n3)C[C@H]2C)C1=O 1614929593 OZZZJJDCSIGRRB-IAQYHMDHSA-N 321.381 -0.228 0 40 DBAB COC1(CNC(=O)[C@@H]2CCOC2)CCN(S(C)(=O)=O)CC1 1889166608 BCVUOMMWCQBVSV-LLVKDONJSA-N 320.411 -0.420 0 40 DBAB O=C(O)[C@@H]1[C@@H]2C(=O)N([C@@H]3CN4CCC3CC4)C[C@]23C=C[C@H]1O3 6759687 RLJSXOYOJXBROB-GUYIQFIESA-N 304.346 -0.053 0 40 DBAB CCn1ccnc1CN1CCN(CCCS(N)(=O)=O)CC1 72279617 YYRZRTQASPPHEX-UHFFFAOYSA-N 315.443 -0.301 0 40 DBAB CC1(c2[nH]ncc2S(C)(=O)=O)CCN(C(=O)CN)CC1 72388857 SXNJXJSPKALZCC-UHFFFAOYSA-N 300.384 -0.348 0 40 DBAB CC(=O)N1CCN(C(=O)CN[C@@H](C)Cn2cc(C)cn2)CC1 89702469 NHTWYLNXLKWNPA-ZDUSSCGKSA-N 307.398 -0.140 0 40 DBAB CCCCS(=O)(=O)N1C[C@H]2OCC(=O)N(CCOC)[C@@H]2C1 96246300 YBHQOPYSABWJDR-VXGBXAGGSA-N 320.411 -0.326 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C)O[C@H](CO)[C@@H](O)[C@H]1O 106384104 FIERZJTVSJNKHH-QKGCVVFFSA-N 311.334 -0.682 0 40 DBAB Cn1cc(N2CCC[C@@H](NC(=O)C3CC3)C2)c(=O)n(C)c1=O 2086881980 QCJMYOQRPDIRER-LLVKDONJSA-N 306.366 -0.421 0 40 DBAB CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O1 4822019 XHZOUHXBGRSPRW-HAVGOBCSSA-N 307.310 -0.182 0 40 DBAB CCCCCCn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O 12660173 BLVTUXHUFBIYLY-LLVKDONJSA-N 324.381 -0.170 0 40 DBAB biogenic CN(C)CC(=O)N1CCNC[C@@H](Cc2cc(N(C)C)ncn2)C1 72355057 NUBUUPATUHLILV-CYBMUJFWSA-N 320.441 -0.305 0 40 DBAB CN1CCO[C@@](C)(C(=O)N2CCN(c3ncccn3)CC2)C1 72379342 HXOFIERGKGMEML-OAHLLOKOSA-N 305.382 -0.154 0 40 DBAB NC(=O)NCCC(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 95364964 WEZGBXFQYIEQPI-CQSZACIVSA-N 320.393 -0.077 0 40 DBAB Cn1cc([C@@H]2NC(=O)CN2Cc2ccccc2)c(=O)n(C)c1=O 96405739 SQYFDVQDHYEXNB-CQSZACIVSA-N 314.345 -0.285 0 40 DBAB CNC(=O)[C@H]1CN(C(=O)COc2cccnc2)CCN1C(C)=O 257229770 FZKSPYCZIHNQLD-CYBMUJFWSA-N 320.349 -0.734 0 40 DBAB O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)[C@@H]1CC1(F)F 333619196 YDOLQUBGBDRKKQ-MNOVXSKESA-N 317.336 -0.309 0 40 DBAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCCCO)cc1 408589140 DRPCLFKNMIWABA-SNVBAGLBSA-N 316.379 -0.139 0 40 DBAB CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]1O2 1565545423 DPBVUBSPSJKKLA-SDDRHHMPSA-N 321.381 -0.183 0 40 DBAB C[C@H](OC(=O)c1ccc(C(=O)O[C@H](C)C(N)=O)cc1)C(N)=O 12748798 TYCZOJBOJPQYOH-OCAPTIKFSA-N 308.290 -0.252 0 40 DBAB CC(C)Nc1nc(N(C#N)CC(N)=O)nc(N2CCOCC2)n1 16854496 NSDONPYXAOHIRQ-UHFFFAOYSA-N 320.357 -0.699 0 40 DBAB Cn1c(=O)[nH]c(=O)n2c(CC(=O)NCc3ccccc3)cnc12 28527100 HOSNWIHQFSKYEC-UHFFFAOYSA-N 313.317 -0.420 0 40 DBAB NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1 48302090 JVCGNLDGXUMPNI-SNVBAGLBSA-N 311.363 -0.329 0 40 DBAB Cn1cc([C@@H]2C[C@@H]2C(=O)NCC2(C(N)=O)CCOCC2)cn1 71841366 TYYZLYYGIOUKDN-RYUDHWBXSA-N 306.366 -0.078 0 40 DBAB O=C1CCSC[C@H](C(=O)N2CCN(c3ncccn3)CC2)N1 75171381 RBLCBUXAHGHDJM-LLVKDONJSA-N 321.406 -0.253 0 40 DBAB OCCN1CCOC[C@]2(C[C@H](CNc3ncccn3)CO2)C1 96240682 WXAKWHPKQKKQDG-HIFRSBDPSA-N 308.382 -0.012 0 40 DBAB CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2cccnc2)CCN1C 247944020 AONNGXCXBQMGGT-LBPRGKRZSA-N 312.395 -0.526 0 40 DBAB COC(=O)/C=C(\Nc1ccccc1C(=O)O)C(=O)NCCO 21946264 ZJDCUANRDXJUBJ-FLIBITNWSA-N 308.290 -0.038 0 40 DBAB C[C@@H]1CN(C(=O)[C@@H]2CCCN(C(N)=O)C2)C[C@H]1N1CCOCC1 76052384 WVVKTZAQXQWXON-MGPQQGTHSA-N 324.425 -0.044 0 40 DBAB COCCN1CCC(CNC(=O)CCNS(C)(=O)=O)CC1 89414247 UABWOHDXQOGAJF-UHFFFAOYSA-N 321.443 -0.600 0 40 DBAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCO)C2=O)cc1 96220919 GOWZKZSKFDBBOV-LBPRGKRZSA-N 321.333 -0.386 0 40 DBAB biogenic CN(C)C(=O)CO[C@H]1CN(S(C)(=O)=O)Cc2cccn2C1 247958944 DSONGLWLCZIRDV-GFCCVEGCSA-N 315.395 -0.263 0 40 DBAB O=C(CN1C(=O)CNC1=O)N[C@@H]1CCCN(c2ccccn2)C1 257213802 CJDBSBMBHPJITC-LLVKDONJSA-N 317.349 -0.282 0 40 DBAB COCCN1CCN(C(=O)[C@]2(C)CN(C(C)=O)CCO2)CC1 257225188 FFFLYLBXZSLVIG-HNNXBMFYSA-N 313.398 -0.586 0 40 DBAB Cc1cc(C)nc(N2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)n1 257276325 NTEZKUILWXHFOM-VXGBXAGGSA-N 302.338 -0.204 0 40 DBAB CO[C@H]1[C@H](CNC(=O)COc2ncccn2)COC[C@H]1OC 643585379 DXOBBOMYRUNNDH-WZRBSPASSA-N 311.338 -0.352 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC(=O)N1CCOCC1 643586018 OTDKGSDVPBJKGI-BZPMIXESSA-N 302.371 -0.794 0 40 DBAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12 8765235 GNIQROQYKATZJE-PELKAZGASA-N 317.301 -0.488 0 40 DBAB biogenic CC(C)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 20565862 RRKDRJFZGINVSA-UHFFFAOYSA-N 321.381 -0.089 0 40 DBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H](C(=O)O)C1 36974669 JLTYFDZGRRLPDJ-VHSXEESVSA-N 304.368 -0.266 0 40 DBAB CN(C)c1cc(C[C@H]2CNCCN(S(C)(=O)=O)C2)ncn1 72343713 MJKIXEXQQNJBNR-NSHDSACASA-N 313.427 -0.434 0 40 DBAB Nc1nc(N)c2c(n1)O[C@@]1(CCN(C(=O)C3CCNCC3)C1)C2 257218211 DCGQZRSBWQNUET-HNNXBMFYSA-N 318.381 -0.453 0 40 DBAB O=C(NCCO)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 408974959 GPXFPZIVJHBXJK-UHFFFAOYSA-N 312.285 -0.001 0 40 DBAB Cn1cc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cn1 2808170 UJOSWECLKVKTSG-NSHDSACASA-N 300.384 -0.292 0 40 DBAB O=C1NC(=O)C2(Cc3ccccc3N3CCOC[C@@H]32)C(=O)N1 18203504 XJWUVBRHULWDRE-LLVKDONJSA-N 301.302 -0.200 0 40 DBAB biogenic CN(Cc1cnn(C)c1)C(=O)CN1CCS(=O)(=O)CC1 48288838 FIAZELJLVHYKSO-UHFFFAOYSA-N 300.384 -0.891 0 40 DBAB CCC1(CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 75105420 HEAPPSJPMLHAEP-UHFFFAOYSA-N 319.365 -0.260 0 40 DBAB O=C(CO)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1 89547698 HGPQEDYFFNYPBX-ZDUSSCGKSA-N 304.346 -0.099 0 40 DBAB CN(C)CC[C@@](C)(O)CNC(=O)c1ccnc(N)c1[N+](=O)[O-] 568232278 KBDXKJGGCRIUTG-CYBMUJFWSA-N 311.342 0.005 0 40 DBAB CC[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1CCOC 69842193 MXBFYMZYGLRCFR-ZDUSSCGKSA-N 324.425 -0.373 0 40 DBAB NC(=O)[C@@H]1CCCCN1C(=O)CN[C@@H]1CCc2ncnn2C1 71871727 CPAATEFZWYNGGV-MNOVXSKESA-N 306.370 -0.951 0 40 DBAB CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O 77264845 FZRWCYQTDJULAT-UPJWGTAASA-N 301.387 -0.409 0 40 DBAB biogenic,in-vitro CCS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2cncn2)C1 96188661 ITAXJINSXBTJMH-NSHDSACASA-N 310.383 -0.044 0 40 DBAB Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3C(=O)CCC(=O)O)cn1 96246055 HCYFFZSNKCZPES-QWRGUYRKSA-N 306.322 -0.009 0 40 DBAB O=C(C[C@@H]1NC(=O)NC1=O)NCCn1cnc2ccccc21 97931201 YTMUTXSVHSBRIM-JTQLQIEISA-N 301.306 -0.249 0 40 DBAB CC(C)N1CCN(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)CC1 257272119 NBDFNYKFEFBTCI-HOCLYGCPSA-N 311.426 -0.235 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCCN([C@H]3CCOC3)CC2)c1 1565522086 IEOSBGASCBKWKK-LBPRGKRZSA-N 314.411 -0.095 0 40 DBAB COc1cc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)on1 1565553111 KVJPQIQNKWCLRV-DTWKUNHWSA-N 315.351 -0.211 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3ncc(=S)[nH]c3=O)[C@@H]2O1 5385564 YIWSSGLRALYRLG-DBNIFQIXSA-N 301.324 -0.289 0 40 DBAB CCn1nc(C)c(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1C 28577339 CGYIQSLGMRPXOZ-JTQLQIEISA-N 321.424 -0.015 0 40 DBAB O=C1CN(C(=O)Cn2cnc3ccc(F)cc3c2=O)CCN1 40498450 UGBAJQBIYDIXCI-UHFFFAOYSA-N 304.281 -0.506 0 40 DBAB O=C(O)CN(CCCCCCN1C(=O)C=CC1=O)CC(=O)O 44563758 OIERFUKSHOFFGX-UHFFFAOYSA-N 312.322 -0.057 0 40 DBAB CCn1c(=O)[nH]c2cc(C(=O)NCCC(=O)O)ccc2c1=O 95424244 XCBFYCSBIMUTKD-UHFFFAOYSA-N 305.290 -0.086 0 40 DBAB CC(=O)NCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1cnn(C)c1 96186516 BDNBLEBAEJSFMC-STQMWFEESA-N 319.365 -0.348 0 40 DBAB O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)[C@H]1COc2ccccc2O1 585285964 UYTOKQLGUAVBKW-MHWZDGSBSA-N 309.318 -0.689 0 40 DBAB O=S(=O)(c1ccccc1F)N1CCN(C[C@@H](O)CO)CC1 14242873 SREUIOKNVHAGSP-LLVKDONJSA-N 318.370 -0.515 0 40 DBAB NC(=O)c1cccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 40520296 OFEYVTSLMHIEOX-JTQLQIEISA-N 312.347 -0.532 0 40 DBAB Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C(N)=O)C[C@H]23)cn1 96185487 DLFQBJCSUZVZFI-ZMLRMANQSA-N 307.354 -0.435 0 40 DBAB CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1 96188585 NJEYOHMALIVQRO-CYBMUJFWSA-N 316.365 -0.126 0 40 DBAB CN1C[C@@]23CN(C(=O)c4ccccn4)C[C@@H](C[C@@H]2S1(=O)=O)O3 96264069 YWSYNHMEIOUXEC-SCDSUCTJSA-N 323.374 -0.291 0 40 DBAB Cn1ccnc1[C@H]1CCN(C(=O)NCCN2CCNC(=O)C2)C1 540976993 QWQGGLYISGATOX-LBPRGKRZSA-N 320.397 -0.649 0 40 DBAB CN(C(=O)c1ccnc(N2CCCC2)c1)[C@@H]1COC[C@@H](O)[C@H]1O 585285244 AQRCXALGISNNHJ-NFAWXSAZSA-N 321.377 -0.126 0 40 DBAB CN(Cn1nnc2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1 27167281 PPOATJYAQSSNNO-SNVBAGLBSA-N 308.363 -0.132 0 40 DBAB CC(C)(C)NC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 32967543 XBEIYMLIVJGUAQ-UWVGGRQHSA-N 302.396 -0.063 0 40 DBAB CC(=O)N1CCC(NS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 48303895 AVBBWEURNDRMHS-GHMZBOCLSA-N 319.427 -0.059 0 40 DBAB C[C@H](NC(N)=O)C(=O)NCc1ccc(N2CCO[C@H](C)C2)nc1 60475408 GGAMHXUJLSDCGF-MNOVXSKESA-N 321.381 -0.020 0 40 DBAB Cc1ncc(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c(N)n1 537376914 GSQAIRHGCBEVNO-QMMMGPOBSA-N 313.383 -0.527 0 40 DBAB NS(=O)(=O)c1ccc(C(=O)NCCn2ncccc2=O)cc1 11856224 GSVIWLCUUBGQIW-UHFFFAOYSA-N 322.346 -0.679 0 40 DBAB C[C@@H](O)[C@H](NC(=O)Cc1nnc(O)c2ccccc12)C(=O)O 13552850 OPKGPTCVHCATKD-KRTXAFLBSA-N 305.290 -0.172 0 40 DBAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCNS(C)(=O)=O 29684369 FZRKAJCPFDLFRJ-SKDRFNHKSA-N 314.363 -0.120 0 40 DBAB CCN(CC)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 89967694 GVJKCZSPTZHHEA-NEPJUHHUSA-N 319.427 -0.464 0 40 DBAB Cc1cc(N2CCC(NC[C@H]3CNCCO3)CC2)nc(N)n1 95371049 SEQHHSUEYRIULA-CYBMUJFWSA-N 306.414 -0.086 0 40 DBAB CNC(=O)[C@@H]1CCCN(C(=O)[C@H](NS(C)(=O)=O)C(C)C)C1 95959143 ZOATZXLBPGGHHY-GHMZBOCLSA-N 319.427 -0.455 0 40 DBAB OCCN1CCOC[C@@]2(C[C@H](CNc3ncccn3)CO2)C1 96240684 WXAKWHPKQKKQDG-UKRRQHHQSA-N 308.382 -0.012 0 40 DBAB CS(=O)(=O)N1CCN(Cc2ccsc2)C[C@H](C(N)=O)C1 257314870 UYWLPPGFWXOKTE-NSHDSACASA-N 317.436 -0.073 0 40 DBAB CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C 529520296 PYRCOGCXIJRAIN-QAWJZHMJSA-N 305.396 -0.026 0 40 DBAB CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCn1cncn1)C2 1551414070 WVEJVQDPXSMZGI-RISCZKNCSA-N 307.354 -0.721 0 40 DBAB COC(=O)SC[C](NC(=O)[C@@H](N)CCCCN)C(=O)O 1560407451 BAERVCZACZFTRW-ZETCQYMHSA-N 306.364 -0.325 0 40 DBAB CN1C[C@@]2(COCCN(C(=O)c3csnn3)C2)OCC1=O 1614934525 KQYQHQDSJJJVIH-GFCCVEGCSA-N 312.351 -0.762 0 40 DBAB C[C@H]1CN1C[C@H](O)COCCCCOC[C@H](O)CN1C[C@@H]1C 4742453 AKGDMMCFQHOWBC-GPNCCUPLSA-N 316.442 -0.070 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1cnn(-c2ccccc2)n1 44706524 WCLYJWVTCXULAL-UHFFFAOYSA-N 323.378 -0.064 0 40 DBAB CN(C)c1ncccc1CNC(=O)CC[C@H]1NC(=O)NC1=O 46591229 NPKGLPFNPNHFMB-SNVBAGLBSA-N 305.338 -0.248 0 40 DBAB CNC(=O)[C@@H](CC(C)C)NC(=O)Cn1nc2ccccn2c1=O 48260412 FJPSVCPFWJZQDU-LLVKDONJSA-N 319.365 -0.227 0 40 DBAB CNC(=O)NC(=O)CCN1CCC[C@@H](CNS(C)(=O)=O)C1 58340930 KFBUWTZBFVOBMT-JTQLQIEISA-N 320.415 -0.907 0 40 DBAB CS(=O)(=O)c1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)cc1 89755842 JHFANUIAGCUREV-JTQLQIEISA-N 310.331 -0.375 0 40 DBAB O=C(CN1CSCC1=O)NCc1nc(C(=O)O)cs1 90932315 SDSATERVUNSUDS-UHFFFAOYSA-N 301.349 -0.010 0 40 DBAB O=C(NC[C@]1(O)CN(Cc2cncs2)C[C@H]1O)c1cc[nH]n1 257260930 LFCALMHFERDBAM-YPMHNXCESA-N 323.378 -0.796 0 40 DBAB Cc1noc(C)c1CN1C(=O)C[C@H]2[C@@H]1CCN2C[C@@H](O)CO 585109126 WYVWUEMUOCOSHO-XBFCOCLRSA-N 309.366 -0.180 0 40 DBAB CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4347645 LCCLUOXEZAHUNS-IQEPQDSISA-N 307.310 -0.182 0 40 DBAB in-vitro Cc1cc(C)c(CNC(=O)CC[C@@H]2NC(=O)NC2=O)c(=O)[nH]1 72277595 CBRMFSVFZIIKIZ-JTQLQIEISA-N 306.322 -0.404 0 40 DBAB O=C(CN1CCN(C(=O)c2cccnc2)CC1)N1CCOCC1 72651100 QDIZXXQKLLVIEG-UHFFFAOYSA-N 318.377 -0.302 0 40 DBAB CCN1C[C@@]2(COCCN(Cc3cnn(C)c3)C2)OCC1=O 96241200 UTJFNAQBRRAGIW-HNNXBMFYSA-N 308.382 -0.130 0 40 DBAB C=c1[nH]c(=O)[nH]/c1=C/c1ccc(OCC(=O)O)c(OCC)c1 111504532 BWJTUUOSSYNMDU-IZZDOVSWSA-N 304.302 -0.196 0 40 DBAB CCc1noc(CCC(=O)N[C@H]2CN(C(C)=O)C[C@H]2C(N)=O)n1 257318094 VMMJFSMQEOQTAQ-ZJUUUORDSA-N 323.353 -0.987 0 40 DBAB Cc1nccn1CC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257335117 YISOFOMKBGHDPR-UMVBOHGHSA-N 308.382 -0.468 0 40 DBAB C[C@H](C(=O)N1CCN(C=O)CC1)N1C(=O)c2ccccc2C1=O 290752 KWBXTWSVRUHIHM-LLVKDONJSA-N 315.329 -0.028 0 40 DBAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4521848 IHNHAHWGVLXCCI-FVCCEPFGSA-N 318.278 -0.299 0 40 DBAB in-vitro CNC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 5450071 PGDGDORJZGTNHP-CQSZACIVSA-N 305.290 -0.072 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2cccc(C)c2)O[C@@H](CO)[C@@H](O)[C@H]1O 6234430 JFICXQDPVXZJIH-SBJFKYEJSA-N 311.334 -0.682 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 8892889 LIEKLUBCIPVWQD-CCQAIOMUSA-N 308.294 -0.471 0 40 DBAB CCCn1c(C)cn2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc12 8992761 XHTILVZFQGEHGO-UHFFFAOYSA-N 319.321 -0.048 0 40 DBAB Cc1ccc(N2C[C@H]3OCCN(S(C)(=O)=O)C[C@H]3C2)nn1 96208829 XZOYXWHKFGSDRQ-VXGBXAGGSA-N 312.395 -0.118 0 40 DBAB Cn1ccnc1CN(C(=O)CC[C@H]1NC(=O)NC1=O)C1CC1 97915054 BUUUCFQNQAVMAW-SNVBAGLBSA-N 305.338 -0.101 0 40 DBAB CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 100017742 RYEFFICCPKWYML-XJRKPLRLSA-N 310.302 -0.867 0 40 DBAB world CNc1cc(N2CCC[C@](O)(CN(C)C(=O)CN)C2)ncn1 257243319 IGJUVEVYOKRPFE-AWEZNQCLSA-N 308.386 -0.733 0 40 DBAB COCCN(C)S(=O)(=O)N1CC[C@H](C(=O)O)C(F)(F)C1 568378526 LLLJREVHILPAET-MRVPVSSYSA-N 316.326 -0.149 0 40 DBAB Cc1nnc(NC(=S)NC[C@H]2CCS(=O)(=O)C2)s1 575420960 FVCSDVRSQKWOCE-SSDOTTSWSA-N 306.438 0.568 0 40 DBAB NC(=O)CCN1CCN(CC(=O)NCc2ccccc2)CC1 22092108 QBEICJYSUSRQKC-UHFFFAOYSA-N 304.394 -0.204 0 40 DBAB CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)O)cc1 48445688 APQLTDKSVOTVCV-MRVPVSSYSA-N 316.335 -0.437 0 40 DBAB CN(C)C[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O 225512214 TWLBYNXHIYLFAU-PRSHDEELSA-N 314.382 -0.917 0 40 DBAB biogenic,in-vitro Cc1cc(C)n(CC(=O)N2CC[C@@](O)(CN3CCOCC3)C2)n1 257312800 UPNWPTMZLBVLOG-MRXNPFEDSA-N 322.409 -0.204 0 40 DBAB CC(C)Cn1nc2n(c(=O)c1=O)CC1(CCN(C)CC1)N2C 306127485 FZOPJMYLFDJTEI-UHFFFAOYSA-N 307.398 -0.025 0 40 DBAB CN(C)c1ncnc2c1CCN(C(=O)c1ncn(C)n1)CC2 1565543368 DXTLJTJAOAZZIB-UHFFFAOYSA-N 301.354 -0.088 0 40 DBAB CCS(=O)(=O)N1CCC[C@](C(=O)NC)(n2cccn2)C1 2055772835 LKPSTDGNSNEVKE-LBPRGKRZSA-N 300.384 -0.230 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1O 4027857 OIXDAEIOQFFRMF-KYFQHEKYSA-N 309.318 -0.317 0 40 DBAB CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O 4963095 KQNMPWKRWUZIHC-CRKDRTNXSA-N 313.339 -0.663 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(C(N)=O)CC2)C1 16248471 RFLFEQXMWXMIID-LLVKDONJSA-N 317.411 -0.618 0 40 DBAB O=C(NCCOc1cc(N2CCOCC2)ncn1)[C@H]1CCCO1 38520266 CCCJPKCZOUSLRZ-GFCCVEGCSA-N 322.365 -0.013 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCN(Cc2nnnn2C2CC2)C1 44977490 MXUUVIZBOUTRLI-JTQLQIEISA-N 314.415 -0.231 0 40 DBAB COCCOc1ccc(NC(=O)CCNS(C)(=O)=O)cn1 71837472 GHZSKJMFYUPQGB-UHFFFAOYSA-N 317.367 -0.015 0 40 DBAB COc1ccnc(N2CCN(c3nccn(C)c3=O)CC2)n1 266138950 PZUUHNLXBLKPQO-UHFFFAOYSA-N 302.338 -0.095 0 40 DBAB O=S(=O)(c1cncc(F)c1)N1CCN(c2nc[nH]n2)CC1 907346988 QLWCFKUJPQFZCS-UHFFFAOYSA-N 312.330 -0.150 0 40 DBAB COc1cc(C(=O)N2C[C@H]3C(=O)N(CCN(C)C)C[C@@H]3C2)on1 1565544074 CTOAGXOEYFBCJA-GHMZBOCLSA-N 322.365 -0.225 0 40 DBAB COC(=O)c1ccc(Cn2c(=O)n(C)c(=O)n(C)c2=O)cc1 15109148 NBDLPMNYXKBGJC-UHFFFAOYSA-N 305.290 -0.919 0 40 DBAB O=C(c1ccccc1)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 25539741 XXLIEYXHMQWQSU-ZIAGYGMSSA-N 324.402 -0.398 0 40 DBAB Cc1cc(C(=O)N[C@H]2CCCCNC2=O)c2c(=O)[nH]n(C)c2n1 56977315 PTOIHAXHCLGDSN-JTQLQIEISA-N 317.349 -0.031 0 40 DBAB Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)N3CCCCC3)cnc21 65592938 PQCMYAPXVKPBQX-UHFFFAOYSA-N 324.362 -0.204 0 40 DBAB CCc1cn(C[C@H](NC(=O)C2CCCC2)C(=O)O)c(=O)[nH]c1=O 67896119 WCJBVINEJUNDBE-NSHDSACASA-N 323.349 -0.141 0 40 DBAB biogenic,in-vitro COc1ncnc(N(C)C)c1NC(=O)C(=O)NCCN(C)C 95444223 CSUNGLTZROISMQ-UHFFFAOYSA-N 310.358 -0.833 0 40 DBAB O=C1NCCO[C@H]2CN(S(=O)(=O)c3cccnc3)CC[C@@H]12 96107067 NJFLQEKSBIPBCZ-NEPJUHHUSA-N 311.363 -0.393 0 40 DBAB NC(=O)N[C@@H]1CC[C@H](O)[C@@H](N2CCc3ccccc3C2)[C@@H]1O 257245520 IPWUIZZAPKLYMY-LXTVHRRPSA-N 305.378 -0.034 0 40 DBAB Cc1nc(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cs1 257262023 LJRRRNYZLSWOHI-CHWSQXEVSA-N 311.407 -0.102 0 40 DBAB Cc1cc(N(C)C)nc(N2CCN([C@@H]3COC[C@H]3O)CC2)n1 2087122221 LQDIUFWSTNDINN-CHWSQXEVSA-N 307.398 -0.267 0 40 DBAB CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(C)=O)n(C)c1=O 10386913 URRPEUBNNBVIEJ-UHFFFAOYSA-N 318.337 -0.299 0 40 DBAB Nc1nccnc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 31718433 JEYQTEVTBKBCFI-UHFFFAOYSA-N 313.321 -0.358 0 40 DBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 39319585 IHNHAHWGVLXCCI-RVMXOQNASA-N 318.278 -0.299 0 40 DBAB biogenic O=C1CCC(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)=NN1 44916360 GLSYIFKUOOTKHR-AAEUAGOBSA-N 324.381 -0.894 0 40 DBAB CC(C)(CNC(=O)CN1CCC(CO)CC1)N1CCOCC1 46090700 VIDBZHICZLOJCS-UHFFFAOYSA-N 313.442 -0.082 0 40 DBAB CCN1C[C@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1=O 46333437 ZHYQYLQUAZKLBN-SNVBAGLBSA-N 317.411 -0.605 0 40 DBAB CCn1cnnc1CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 47021764 JEUIDUGUGNVGNS-SNVBAGLBSA-N 315.399 -0.414 0 40 DBAB COC(=O)Cc1nnn(CC(=O)NCCc2ccc(F)cc2)n1 58294596 MZSYWVRMQYUFTG-UHFFFAOYSA-N 321.312 -0.113 0 40 DBAB CC[C@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCOC3)C2=O)CCO1 89949238 IYCBCFJPKKCCBK-IINYFYTJSA-N 311.338 -0.665 0 40 DBAB CC1(C)O[C@H](CN2C(=O)C=CC2=O)[C@@H](CN2C(=O)C=CC2=O)O1 98174835 PZPWTIVPIDHTKS-NXEZZACHSA-N 320.301 -0.644 0 40 DBAB Cc1cc(-c2noc(CNC(=O)Cn3ncccc3=O)n2)no1 225813161 RPYLHMDTPMJRSV-UHFFFAOYSA-N 316.277 -0.094 0 40 DBAB O=C(c1cnn2cccnc12)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257224638 FCRDRCDDEIKRCY-CHWSQXEVSA-N 317.349 -0.753 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CCc2cn(C)nc2C)[C@@H]1O 585285884 SYDXVHZNRYRSNC-NFAWXSAZSA-N 311.382 -0.200 0 40 DBAB CN1CCC[C@H](N2CC(NC(=O)c3cc(=O)n(C)o3)C2)C1=O 1030255762 BDEQMDSWJDAMOC-JTQLQIEISA-N 308.338 -0.987 0 40 DBAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCCO 6584612 GQZFIDOAYSGXMW-UHFFFAOYSA-N 300.380 -0.401 0 40 DBAB C[C@H](Cn1cccn1)NC(=O)Cn1cnc2c(cnn2C)c1=O 24804544 SHQWQQCTWLAWBS-SNVBAGLBSA-N 315.337 -0.469 0 40 DBAB CNC(=O)CN1CCC(NC(=O)N(C)Cc2cnn(C)c2)CC1 28421577 YZJBYRRQRANUSJ-UHFFFAOYSA-N 322.413 -0.228 0 40 DBAB O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1Cl 35085398 GTVDPIKIVABTDY-UHFFFAOYSA-N 306.727 -0.181 0 40 DBAB in-vitro CN1CCO[C@H](CNCc2cnc(N3CCOCC3)nc2)C1 69347470 GFWNPHNLCDMARB-CQSZACIVSA-N 307.398 -0.267 0 40 DBAB C[C@@H](O)CN1CCN(CC(=O)NC2CCN(C3CC3)CC2)CC1 72267380 BGIZITAUSGSFLW-CQSZACIVSA-N 324.469 -0.272 0 40 DBAB Cc1nc2n(n1)C[C@@H](NCC(=O)N1CCCC[C@@H]1C(N)=O)CC2 72268041 XUWKELZJQAEGIQ-NWDGAFQWSA-N 320.397 -0.643 0 40 DBAB CC[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1C[C@@H](C)O 72279738 CAZZQLWPBIYFPP-CHWSQXEVSA-N 324.425 -0.639 0 40 DBAB O=C(N[C@@H]1C[C@@H](CO)[C@H](O)C1)c1cccc(-n2cnnn2)c1 85468354 MALGTKRYOJFOPD-DMDPSCGWSA-N 303.322 -0.476 0 40 DBAB CCc1nnc2n1C[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)CC2 97198242 SEOIPMJFKHFAKF-UWVGGRQHSA-N 312.395 -0.294 0 40 DBAB COC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)O 548218892 SAXRJTDUKLUXPU-MRVPVSSYSA-N 321.307 -0.247 0 40 DBAB COCCn1nc(C(=O)N(C)Cc2cnn(C)c2)ccc1=O 25048453 SJWYGXKDLHZYGK-UHFFFAOYSA-N 305.338 -0.105 0 40 DBAB CC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1 27428164 FAJJNQHCIUYSAJ-NSHDSACASA-N 306.432 -0.675 0 40 DBAB CC(C)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1 53557891 FPAPBQFWDATCTK-UHFFFAOYSA-N 306.370 -0.509 0 40 DBAB C[C@H](C(=O)NC(N)=O)N1CCN(C[C@H](O)c2ccccc2)CC1 69669440 DGVBDFMUBFVUNY-OCCSQVGLSA-N 320.393 -0.079 0 40 DBAB Cc1cc(NC(=O)CN2CCO[C@@H](Cn3cncn3)C2)on1 70040845 SCGFUJHAFWIOMH-LLVKDONJSA-N 306.326 -0.086 0 40 DBAB NS(=O)(=O)c1cccc(NC(=O)NCCOCC(=O)O)c1 93229279 YQBWUNCAAZLMOF-UHFFFAOYSA-N 317.323 -0.443 0 40 DBAB CC(=O)N1CCN(Cc2ccn(C)n2)C[C@@H](C(=O)N(C)C)C1 257292727 QMRZZSBYWNFNJU-CYBMUJFWSA-N 307.398 -0.211 0 40 DBAB O[C@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1 1534640202 SLLOOCRCBPNJRZ-XGFWRYKXSA-N 303.322 -0.511 0 40 DBAB CS(=O)(=O)N1CCC2(CN(C(=O)c3csnn3)C2)C1 1565550755 FFRFYNVABDNJAX-UHFFFAOYSA-N 302.381 -0.354 0 40 DBAB CS(=O)(=O)NC1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 1565551026 LMYNPHPOOLROCE-YSPJCORJSA-N 314.407 -0.191 0 40 DBAB COC(=O)c1nc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC 3098766 MGVPCARAPIJCNH-UHFFFAOYSA-N 312.234 -0.377 0 40 DBAB Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)O)O2)c(=O)n1 3590790 WUMZLKDCOINBEA-NKWVEPMBSA-N 309.240 -0.477 0 40 DBAB world O=C(NCCN1CCNCC1)c1nc2ccccc2c(=O)[nH]1 20736457 AFCVPWJHAAVLBQ-UHFFFAOYSA-N 301.350 -0.442 0 40 DBAB Cc1ccnc2nc(C(=O)OCC(=O)N3CCNC3=O)nn12 21902374 YYFPVXOLNHUGFC-UHFFFAOYSA-N 304.266 -0.859 0 40 DBAB CCOC(=O)c1cnc(S[C@@H](C)C(=O)NC(N)=O)nc1N 22615294 MDOVJGLVWNKIRM-YFKPBYRVSA-N 313.339 -0.089 0 40 DBAB CCc1n[nH]c2c1CN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC2 32590365 MIKORCYMNWQTDY-UHFFFAOYSA-N 317.349 -0.432 0 40 DBAB COCCN1CCN(Cc2cc(=O)n(C)c(=O)n2C)C[C@H]1C 70020998 IXMPAIUYCHRVJC-GFCCVEGCSA-N 310.398 -0.764 0 40 DBAB Cc1nccc([C@@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 257207180 BGRIDVBEFKKNOY-NSHDSACASA-N 314.367 -0.766 0 40 DBAB O=C(NC[C@]1(O)CN(Cc2cc[nH]n2)C[C@H]1O)c1ccccn1 257207996 BKFHYUAEHKQUBB-HIFRSBDPSA-N 317.349 -0.858 0 40 DBAB Cc1cnn([C@@H]2[C@@H](O)[C@H](NC3CCOCC3)[C@H]3CO[C@@H]2O3)c1 952844930 UVJBGFVECWYTLR-ARILJUKYSA-N 309.366 -0.014 0 40 DBAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C(=O)O)cc1 1705179 PKXMUDRSKOKOFC-UHFFFAOYSA-N 316.291 -0.539 0 40 DBAB CN(C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO 3983961 YXBQLONCIPUQKO-LBELIVKGSA-N 305.371 -0.447 0 40 DBAB in-vitro C[C@]1(NC(=S)Nc2n[nH]c(C(=O)O)n2)CCS(=O)(=O)C1 12173813 QJBLFMAITPAGGW-VIFPVBQESA-N 319.368 -0.634 0 40 DBAB C[C@@H]1NC(=S)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 15569486 JKIHBXMUMLLNLE-QMMMGPOBSA-N 313.404 -0.018 0 40 DBAB COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)CCO2 36818048 HGDHCMORDXPLEU-SNVBAGLBSA-N 301.320 -0.566 0 40 DBAB NC(=O)C(NC(=O)N1CCC[C@H]1Cc1ccccc1)C(N)=O 45440511 JJRCXVPMECJJRZ-NSHDSACASA-N 304.350 -0.258 0 40 DBAB CN1N=C(C(=O)N2CCC(N3CCNC3=O)CC2)CCC1=O 55786420 CBOSEZCZWBQFMP-UHFFFAOYSA-N 307.354 -0.389 0 40 DBAB CS(=O)(=O)N1CC(C(=O)Nc2ccc(-n3cnnn3)cc2)C1 70816999 IUOWIDAPIPNKGW-UHFFFAOYSA-N 322.350 -0.508 0 40 DBAB NC(=O)C(NC(=O)N[C@@H]1CCC[C@@H]1Oc1ccccc1)C(N)=O 72281536 YCLMJVMRUICVPJ-MNOVXSKESA-N 320.349 -0.375 0 40 DBAB OCCN1CCOC[C@]2(C[C@@H](CNc3cnccn3)CO2)C1 96240685 HKCYGCFXIYSWGD-ZFWWWQNUSA-N 308.382 -0.012 0 40 DBAB Nc1nccnc1[C@H]1CN(CC(=O)N2CCOCC2)CCO1 257280556 OLJFJSHULZFZMZ-LLVKDONJSA-N 307.354 -0.709 0 40 DBAB O=C1C[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2Cl)CN1 543566613 ABRDNIBZLQTEDC-SSDOTTSWSA-N 306.713 -0.066 0 40 DBAB O=C(CN[C@@H]1COC[C@@H](O)[C@H]1O)N1CCCc2ccccc21 585285967 GMNKGRKUOKNCNT-XPKDYRNWSA-N 306.362 -0.324 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]21 1565551355 CSONLAGZOOYLIF-RYUDHWBXSA-N 313.379 -0.110 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1ccnn1C)CCO2 2037984694 KQFCBDRWAIIDIS-CQSZACIVSA-N 308.338 -0.880 0 40 DBAB Cn1c(=O)c2c(nc3n(CCO)c(C(C)(C)C)cn23)n(C)c1=O 10233763 KUIOYHCIPWEKQF-UHFFFAOYSA-N 319.365 -0.024 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12 17635941 JZBRRSWNVFUAAM-QMMMGPOBSA-N 307.331 -0.160 0 40 DBAB NC(=O)C(NC(=O)COc1ccc(Cl)c(Cl)c1)C(N)=O 29782447 ATSCDCCVNNNYBE-UHFFFAOYSA-N 320.132 -0.172 0 40 DBAB NC(=O)CN1CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1 65487864 FFXGRDOGBNCHOI-UHFFFAOYSA-N 319.361 -0.023 0 40 DBAB O=C(NCc1cc[nH]n1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 89765086 LCPDWVVFTSRXPL-OCCSQVGLSA-N 323.397 -0.054 0 40 DBAB C[C@H](O)CNC(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1 107574451 YABXRZCTWSSBOM-RWMBFGLXSA-N 301.387 -0.596 0 40 DBAB COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)NC(C)C)[C@H]1O 514288921 KACGUSWMXJZKMN-ZOBORPQBSA-N 315.414 -0.067 0 40 DBAB biogenic,in-vitro O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc2c(c1)NC(=O)CO2 40459886 YRQBRYCKIISCBP-QMMMGPOBSA-N 318.289 -0.056 0 40 DBAB CN1CCCN(C)CCN(CCC(N)=O)CCCN(C)CC1 68604735 IBGPCFLTBQIYCW-UHFFFAOYSA-N 313.490 -0.247 0 40 DBAB CS(=O)(=O)N1CCOC[C@@]2(CC[C@H](Cn3cncn3)O2)C1 96063485 DZTCKEKRDVVWSW-VXGBXAGGSA-N 316.383 -0.512 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CC(=O)N2CCOCC2)C1 96206233 VPLWOMMBSUJVSL-YPMHNXCESA-N 318.395 -0.857 0 40 DBAB CCN1CCC[C@H]1CNc1c(N2CCN(C)CC2)c(=O)c1=O 101683155 UEKGUCQSORPCIZ-LBPRGKRZSA-N 306.410 -0.069 0 40 DBAB CCc1cc(C(=O)N2CCN(C(C)=O)C[C@H](C(N)=O)C2)no1 257208654 BNAVJDIIZCLGSC-JTQLQIEISA-N 308.338 -0.357 0 40 DBAB CC(=O)NCC(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 257211959 CBGFTOSGIKVXDU-HNNXBMFYSA-N 306.366 -0.383 0 40 DBAB Oc1ncc(CN2CC[C@@](O)(CN3CCOCC3)C2)c(O)n1 257277911 OAAGLXHMKGBPKI-CQSZACIVSA-N 310.354 -0.843 0 40 DBAB Cn1cnc(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)c1 257341247 ZJNHBTZGIDGJLL-CQSZACIVSA-N 302.338 -0.419 0 40 DBAB COC[C@](C)(CNC(=O)N1CCN(S(C)(=O)=O)C1=O)OC 575611587 GKJGSJOJLUIJLS-NSHDSACASA-N 323.371 -0.555 0 40 DBAB Cn1cc(N2C[C@H](C(=O)N3CC4CC3(C(N)=O)C4)CC2=O)cn1 585123850 GPSJTIKSJYEELM-KGXJWFGYSA-N 317.349 -0.751 0 40 DBAB N=C(N)NS(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1 4187766 WZJNPXQDBLSULF-AATRIKPKSA-N 312.307 -0.562 0 40 DBAB CN(C)c1nc(N)nc(CN2CCN(c3cnccn3)CC2)n1 40489798 ALLRTYMDIXGWNK-UHFFFAOYSA-N 315.385 -0.368 0 40 DBAB O=C(N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O)C1CCC1 67896085 PHJXOZCNNNSULM-QMMMGPOBSA-N 315.713 -0.441 0 40 DBAB biogenic,in-vitro CCc1nnnn1CC(=O)NCc1ccc(OCC(N)=O)cc1 71839297 AWAKCLRBBUKDBZ-UHFFFAOYSA-N 318.337 -0.584 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)c2ccc(N[N+]#N)nc2)CC1 95476722 LDHKTPBTAADKFR-UHFFFAOYSA-O 311.347 -0.021 0 40 DBAB Cc1ccoc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 97512911 BPVVMGKIFYXPBI-UHFFFAOYSA-N 304.310 -0.441 0 40 DBAB CN(C)CCCNc1c(NCC(=O)N2CCCC2)c(=O)c1=O 101676070 ICUXHWFYHFGZMK-UHFFFAOYSA-N 308.382 -0.320 0 40 DBAB COc1nccnc1O[C@H]1CCCN(C(=O)CNC(C)=O)C1 225495268 MJVZLFANLRDSJF-NSHDSACASA-N 308.338 -0.009 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)[C@H]2CC[C@H](C(=O)O)CC2)CC1 262684180 BTJWUUNSYQTBEP-XYPYZODXSA-N 318.395 -0.019 0 40 DBAB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O1 5080462 VDVHAPVSQCJZHA-LEIICMHDSA-N 323.309 -0.888 0 40 DBAB O=C(CN1CCN(C(=S)NC2CC2)CC1)N1CCOCC1 13693043 UCLKDSBLTNGSGG-UHFFFAOYSA-N 312.439 -0.500 0 40 DBAB O=C(Cc1nc2[nH]c3c(c(=O)n2n1)CCCC3)N1CCOCC1 16138112 FYGLKOSYBBOSSP-UHFFFAOYSA-N 317.349 -0.302 0 40 DBAB CC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 23191320 LRJBCBHSNJVJMJ-UHFFFAOYSA-N 315.333 -0.518 0 40 DBAB CNC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1 44970591 HHFJILTUCHMOLZ-UHFFFAOYSA-N 316.339 -0.976 0 40 DBAB CN(C)C(=O)CNC(=O)Nc1ccc(N2CCNC(=O)C2)cc1 48354785 GBUNWTCZTAQKHD-UHFFFAOYSA-N 319.365 -0.168 0 40 DBAB O=C(CCN1CCCS1(=O)=O)N[C@H]1CCc2nccn2C1 75572957 CUSZMDCCJZGNFS-NSHDSACASA-N 312.395 -0.260 0 40 DBAB CN(C)C(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCNC2 96237667 GRWAOQKGIWWAKQ-CQSZACIVSA-N 306.370 -0.518 0 40 DBAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)CC3(O)CCC3)[C@@H]2C1 2056214943 FOQBJHLMXALROV-WDEREUQCSA-N 302.396 -0.216 0 40 DBAB COc1ccc(CN2CC(=O)N3CS(=O)(=O)C[C@@H]3C2=O)cc1 2452432 XGHGIACBDYEGBE-GFCCVEGCSA-N 324.358 -0.380 0 40 DBAB COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1OC 8276246 HHCSLXGTISTFPS-UHFFFAOYSA-N 319.317 -0.130 0 40 DBAB C[C@]12CN(C(=O)CN)C[C@H]1C(=O)Nc1ccccc1C(=O)N2 12337904 AGIOULRYCWQWKU-BONVTDFDSA-N 302.334 -0.456 0 40 DBAB Cn1c(=O)c2ccc(C(=O)N3CCOCC3)nc2n(C)c1=O 32778286 AAYATIQUMRRQFQ-UHFFFAOYSA-N 304.306 -0.895 0 40 DBAB COC(=O)/C=C1/SCC(=O)N1CC(=O)NC[C@@H]1CCCO1 34704176 SSNSQRMRLYAUTG-NRIUJFNNSA-N 314.363 -0.129 0 40 DBAB COCCN1CCN(Cc2nc(O)c3cnn(C)c3n2)CC1 52826925 DMGSTDXXVGWRND-UHFFFAOYSA-N 306.370 -0.167 0 40 DBAB CN(C)c1cc2c(nn1)CCN(C(=O)CN1CSCC1=O)C2 71860187 QEFPDFRNYCOEJM-UHFFFAOYSA-N 321.406 -0.040 0 40 DBAB C[C@@]12C=C[C@](C)([C@H]3C(=O)NC(=O)[C@@H]31)[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]12 101475292 JUKGLXWMLJXYLC-GCKOEOMLSA-N 300.314 -0.394 0 40 DBAB CN(C)C(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1 226081370 YURBHHSJAGBRTC-LBPRGKRZSA-N 305.338 -0.106 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc3[nH]nnc3c2)C1 257254997 KFRPAWLNQPPRCV-LLVKDONJSA-N 316.365 -0.292 0 40 DBAB NCC(=O)N1CCC[C@@]1(C(=O)N1CCCC1)c1cnccn1 257267253 MGOKNZNPUWOOTF-HNNXBMFYSA-N 303.366 -0.125 0 40 DBAB Cn1cc(C(=O)NC[C@]2(O)CCCN(c3ncccn3)C2)cn1 257295255 QXPPAZRHZYSNIA-OAHLLOKOSA-N 316.365 -0.029 0 40 DBAB COc1ccc(NC(=O)C(=O)[C@@H]2CNC(=O)NC2=O)c(OC)c1 1630094 APTNRPQPNAXUHB-QMMMGPOBSA-N 321.289 -0.333 0 40 DBAB Cc1cn([C@@H]2C[C@@H](OC(=O)C(C)C)[C@H](CO)O2)c(=O)[nH]c1=O 4142480 SSHSLSTUIDHENC-VWYCJHECSA-N 312.322 -0.307 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)NCCN2CCOCC2)C1 20687572 PWHOGQSTTPRJDL-LBPRGKRZSA-N 319.427 -0.894 0 40 DBAB CS(=O)(=O)NCCNC(=O)c1ccnc(-n2ccnc2)c1 58067332 WZMQHFQJDJDLAM-UHFFFAOYSA-N 309.351 -0.454 0 40 DBAB CNC(=O)[C@@H]1CCCN1Cc1nc(CS(C)(=O)=O)no1 75646577 QSSRCIYUDDJZGR-QMMMGPOBSA-N 302.356 -0.675 0 40 DBAB Cc1ccc(=O)n(CC(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)n1 76045272 UTTFSMBRXMZAGN-NSHDSACASA-N 318.337 -0.422 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H](O)[C@H]4O)[C@H]3C2=O)cc1 105314706 SILMRXCWZDWYNF-DZDPUUJWSA-N 317.297 -0.138 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2CCn3nccc3C2)CC1 238829053 FLTFXNIQGZTAEP-UHFFFAOYSA-N 312.395 -0.103 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccc(C)n2)C[C@@H](C(N)=O)C1 257332198 XWFKAJGXMMHDNO-LBPRGKRZSA-N 304.350 -0.204 0 40 DBAB CCNC(=O)[C@@H](C)NC(=O)CN1C(=O)c2ccccc2C1=O 18704003 KMMRAPLKSBPPSE-SECBINFHSA-N 303.318 -0.077 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2cnccn2)C1 29793611 PGJBZCLSQVWQEH-VXGBXAGGSA-N 324.406 -0.004 0 40 DBAB CCn1nc2c(cc1=O)CN(C[C@H](O)Cn1cccn1)CC2 76064358 VTIXSDNXYURWQU-ZDUSSCGKSA-N 303.366 -0.121 0 40 DBAB Cn1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)c1=O 96516499 WWVVMNKMGDTERX-VIFPVBQESA-N 300.336 -0.129 0 40 DBAB O[C@@H](F)[C@H]1O[C@@H](O)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@H]1O 256013086 YGCACKUBAHXYBY-QQKNPXLJSA-N 313.281 -0.918 0 40 DBAB CCCS(=O)(=O)NC[C@@]1(O)CCN(c2ncccn2)C1 257249038 JGKQWWFAJUEOIM-LBPRGKRZSA-N 300.384 -0.253 0 40 DBAB Cn1cnc(S(=O)(=O)N2CC(c3cc(O)nc(N)n3)C2)c1 257280854 OMRBNOCGBVFMDX-UHFFFAOYSA-N 310.339 -0.714 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cnn3cccnc23)C1 257322432 WFYOBCCEOIGKGS-LLVKDONJSA-N 316.365 -0.521 0 40 DBAB CCOC(=O)CC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)OCC 5519292 QFJQPAUQGQZJEJ-VHSXEESVSA-N 314.338 -0.344 0 40 DBAB CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(C)=O 12654604 XCLQOCSQUSRPDH-NHCYSSNCSA-N 312.278 -0.681 0 40 DBAB biogenic Cc1cc(NC(=O)CN2CCO[C@H](Cn3cncn3)C2)n(C)n1 71876544 PZOYTFXEFCIGSF-LBPRGKRZSA-N 319.369 -0.340 0 40 DBAB COC(=O)C1(O)[C@H]2C=C[C@H]3C2C2[C@H]1C=C[C@H]2[C@]3(O)C(=O)OC 101037353 MREKMNNFCOLKQB-RACDOPTESA-N 306.314 -0.341 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1O 257298813 RNJXDQQJSQINBY-NXEZZACHSA-N 304.393 -0.589 0 40 DBAB COc1nc(OC)nc(N2CCC[C@H](NS(C)(=O)=O)C2)n1 2298200125 GELRUYBXTNGNEI-QMMMGPOBSA-N 317.371 -0.593 0 40 DBAB COC(=O)/C=C1/SCC(=O)N1CC(=O)NC[C@H]1CCCO1 3274432 SSNSQRMRLYAUTG-JOZRWXFHSA-N 314.363 -0.129 0 40 DBAB OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@@H]1O 12358687 OJYGBLRPYBAHRT-XLCKTPMPSA-N 309.529 -0.463 0 40 DBAB COc1cnc(C2(O)CCN(S(C)(=O)=O)CC2)c(OC)n1 19571963 UQYHEOIGNIANML-UHFFFAOYSA-N 317.367 -0.263 0 40 DBAB Cn1c(CN2CCN(C(=O)C3CC3)CC2)cc(=O)n(C)c1=O 24032664 SQDUYMBRRBAFQW-UHFFFAOYSA-N 306.366 -0.862 0 40 DBAB CCOC(=O)c1cnn(C)c1S(=O)(=O)N1CCN(C)CC1 72265070 UVXUNYIZUQBHNS-UHFFFAOYSA-N 316.383 -0.467 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCOC[C@H]1c1ccn[nH]1 257238973 HNHVRXLPCGTZLE-NSHDSACASA-N 302.356 -0.640 0 40 DBAB O=C(N[C@@H]1CN(Cc2ncccc2F)C[C@H]1O)c1cnccn1 257331511 XTEFHLXAMRXAHM-ZIAGYGMSSA-N 317.324 -0.014 0 40 DBAB CO[C@H]1CN(C(=O)CCn2ccccc2=O)C[C@H]1CC(N)=O 585277601 JAEGSDYURKYWAT-NEPJUHHUSA-N 307.350 -0.413 0 40 DBAB O=C1N[C@@H](CN2CCCCC2)C(=O)N[C@H]1CN1CCCCC1 1559226 CFCHHANUXWEBFD-KBPBESRZSA-N 308.426 -0.059 0 40 DBAB OC[C@@H]1O[C@H](n2cnc3c(N4CCCC4)ncnc32)[C@H](O)[C@@H]1O 5395590 PGUZGBYEKYPBII-AGSIJNCFSA-N 321.337 -0.962 0 40 DBAB Cc1ccc(S(=O)(=O)NC(=O)n2ccc(=O)[nH]c2=O)cc1 6205004 BGOWPLZISHMCNQ-UHFFFAOYSA-N 309.303 -0.208 0 40 DBAB NC(=O)CN1C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc21 12113153 ZIJZKMBWMRSFHO-SNVBAGLBSA-N 309.347 -0.328 0 40 DBAB Cc1oc(-c2ccccc2)nc1CC(=O)NC(C(N)=O)C(N)=O 12872516 FNLQREIHHAXSFZ-UHFFFAOYSA-N 316.317 -0.352 0 40 DBAB Cn1c(=O)c2c(ncn2Cc2nnsc2Cl)n(C)c1=O 21240988 BLVXTVFYNUXYQK-UHFFFAOYSA-N 312.742 -0.013 0 40 DBAB CCOC(=O)N1CCN(C(=O)CN(C)S(C)(=O)=O)CC1 22606624 BOSSPAVALMOJLC-UHFFFAOYSA-N 307.372 -0.822 0 40 DBAB COCCNC(=O)[C@@H](C)N1CCN(CC(=O)NC2CC2)CC1 22913103 DSXOESALNBJJGR-GFCCVEGCSA-N 312.414 -0.966 0 40 DBAB CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1 27428159 FAJJNQHCIUYSAJ-LLVKDONJSA-N 306.432 -0.675 0 40 DBAB CN(C(=O)CNC(=O)Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 31611066 QDLIIUDQITURIC-CYBMUJFWSA-N 324.402 -0.009 0 40 DBAB O=S1(=O)CC[C@H](NCCCO[C@H]2CCS(=O)(=O)C2)C1 40177500 SFWBCUGKEQJEPS-QWRGUYRKSA-N 311.425 -0.643 0 40 DBAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)NC(C)(C)C(N)=O)cnc21 57256044 APTBPTHYLJRVIF-UHFFFAOYSA-N 319.321 -0.902 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnccn2)[C@@H](C(=O)N(C)C)C1 72368301 ITJWAMPDRAIMRY-GFCCVEGCSA-N 305.338 -0.762 0 40 DBAB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nncn1N 6159696 KURRKYXUYXKDDJ-QMMMGPOBSA-N 301.372 -0.212 0 40 DBAB CN(CCCNC(=O)[C@H]1CCCN(C(N)=O)C1)S(C)(=O)=O 42777616 QQUGDWTYFKILJF-JTQLQIEISA-N 320.415 -0.825 0 40 DBAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cn2cccn2)C1 69350240 VWRHDKZCUDJZKB-NSHDSACASA-N 300.384 -0.329 0 40 DBAB CCOC(=O)Cn1cnc2c(ncn2CC(=O)OCC)c1=O 72220546 LINUYNSGJFTDMO-UHFFFAOYSA-N 308.294 -0.281 0 40 DBAB COCCc1noc(CN2CCc3nn(C)c(=O)cc3C2)n1 72302432 UVCLSORSAHQTIH-UHFFFAOYSA-N 305.338 -0.090 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H](c1ccccc1)n1cnnn1 79474005 FVOYUGATPPWITN-NEPJUHHUSA-N 321.362 -0.434 0 40 DBAB CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89755840 JHFANUIAGCUREV-SNVBAGLBSA-N 310.331 -0.375 0 40 DBAB CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](CC(=O)O)C1 91292719 SZBVVPSPTWBOBB-ZJUUUORDSA-N 320.367 -0.888 0 40 DBAB CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)c1nc[nH]n1)C2 96046928 SELYBBOHSVYLPW-LBPRGKRZSA-N 313.383 -0.165 0 40 DBAB C[C@@H](Cn1cccn1)C(=O)N1CCC2(CC1)NC(=O)NC2=O 97789433 CSCNPEHWVGZJNY-JTQLQIEISA-N 305.338 -0.280 0 40 DBAB Cc1nc2ccc(N(C)C[C@H](O)CN3CCOCC3)nn2n1 252505126 VOVDEOLTPHWJCZ-LBPRGKRZSA-N 306.370 -0.438 0 40 DBAB CC(=O)N1CCN(C(=O)c2ncccc2C)C[C@@H](C(N)=O)C1 257323389 WJYHBZLQEAHTLQ-LBPRGKRZSA-N 304.350 -0.204 0 40 DBAB Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]2OC(=S)O[C@H]12 4823802 DGJYEBVIXPGGMN-HUEBKHCJSA-N 309.307 -0.633 0 40 DBAB Cn1nccc1C(=O)NC(=S)NCCCN1CCOCC1 18191357 MEGABFXWQHSIFS-UHFFFAOYSA-N 311.411 -0.253 0 40 DBAB CN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 39004358 ZSKSFLCYJLNZFJ-RYUDHWBXSA-N 308.334 -0.050 0 40 DBAB COC(=O)[C@@H]1COCCN1C(=O)CCOC[C@@H]1CCCO1 72309263 WNOCZPVETCLXHG-RYUDHWBXSA-N 301.339 -0.028 0 40 DBAB C[C@H](O)CN1CCN(CC(=O)N(C)Cc2cnn(C)c2)C[C@@H]1C 106868146 BIQHYRPRUNZTMM-KBPBESRZSA-N 323.441 -0.235 0 40 DBAB Cc1ccnn1CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1 257328172 XELYUHJZBUPYNS-INIZCTEOSA-N 322.409 -0.123 0 40 DBAB O=C(O)C[C@]1(C(=O)O)CCN(S(=O)(=O)C[C@@H]2CCCO2)C1 548579367 RACWWFRZUXDWPP-JOYOIKCWSA-N 321.351 -0.253 0 40 DBAB CC1(C)O[C@H]2[C@@H](n3ncc(=S)[nH]c3=O)O[C@H](CO)[C@H]2O1 5385565 YIWSSGLRALYRLG-YYNOVJQHSA-N 301.324 -0.289 0 40 DBAB CC1=N[C@@](C)(COC(=O)[C@@]2(C)N[C@@](C)(CO)CO2)COC1=O 31793803 IVDWMMUHUNCHLW-MJBXVCDLSA-N 314.338 -0.607 0 40 DBAB in-vitro CC(C)(C)NC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32967541 XBEIYMLIVJGUAQ-VHSXEESVSA-N 302.396 -0.063 0 40 DBAB O=C(CN1CCc2cncnc2C1)N[C@H]1CCCCNC1=O 69454435 WRIOFUQGWQQWGQ-LBPRGKRZSA-N 303.366 -0.380 0 40 DBAB CC(=O)NCCNC(=O)CN1CCC[C@@H](Cn2cncn2)C1 71875094 VYDPTSXAIMTGMP-CYBMUJFWSA-N 308.386 -0.758 0 40 DBAB O=C(O)Cc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1 80582707 SGUMDJNKZNVPAB-UHFFFAOYSA-N 310.335 -0.047 0 40 DBAB COc1cc(N2CCN(c3nccn(C)c3=O)CC2)ncn1 185992352 UVNMCXFHWWTVIL-UHFFFAOYSA-N 302.338 -0.095 0 40 DBAB CCS(=O)(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C 306134064 NCVCQSDMDBAAGH-NSHDSACASA-N 320.411 -0.468 0 40 DBAB C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCCN1S(C)(=O)=O 42369091 CJHWXINIEVAOBP-MNOVXSKESA-N 300.384 -0.188 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCCN1Cc1nnnn1C1CC1 44975270 QMPXPNIWXBYCSX-LLVKDONJSA-N 314.415 -0.088 0 40 DBAB CC(=O)N1CCN(C(=O)c2scnc2C)C[C@@H](C(N)=O)C1 257236076 HAROFWRTGKVTFJ-JTQLQIEISA-N 310.379 -0.143 0 40 DBAB O=S1(=O)CC[C@H](NCCNS(=O)(=O)c2ccccc2)C1 575424648 VAPQGSWPDFMRBV-NSHDSACASA-N 318.420 -0.258 0 40 DBAB CNC(=O)CC[C@]1(O)CCCN(CC(=O)N2CCOCC2)C1 585278795 VJFXENOQPSQDCZ-OAHLLOKOSA-N 313.398 -0.802 0 40 DBAB COCCNC(=O)NCCc1ccc(S(N)(=O)=O)cc1 9875718 HMNOLOUSAHIMKP-UHFFFAOYSA-N 301.368 -0.178 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2ncccn2)C1 29959469 HKLLCLLCUATVHU-VXGBXAGGSA-N 324.406 -0.004 0 40 DBAB Cc1nc(S(=O)(=O)NCCCN2CCNCC2)cn1C 50252923 KMWUSZRNMUMLII-UHFFFAOYSA-N 301.416 -0.698 0 40 DBAB Cc1n[nH]c(=O)c(C(=O)NCC2(C(N)=O)CCOCC2)c1C 65457834 WZCXGLLTGMEMCM-UHFFFAOYSA-N 308.338 -0.601 0 40 DBAB CC(=O)N[C@H]1CCCN(C(=O)CNCCn2cc(C)cn2)C1 72253145 SJNVAWGLFVEUEL-AWEZNQCLSA-N 307.398 -0.092 0 40 DBAB C[C@H]1CN(S(=O)(=O)CCNCc2cnn(C)c2)C[C@H](C)O1 97159109 YVWNESDVGKMIEW-RYUDHWBXSA-N 316.427 -0.051 0 40 DBAB CC(C)(N)C(=O)N1CCC2(CC1)Cc1c(N)nc(N)nc1O2 257336774 YPZIBEPBJXTTFA-UHFFFAOYSA-N 306.370 -0.326 0 40 DBAB CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3nccs3)C2)C1 514290299 WNXSAPVOYQDVCK-CHWSQXEVSA-N 322.434 -0.005 0 40 DBAB biogenic,in-vitro Cc1cc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)no1 6852670 KXDLBVJTEYFQGV-UHFFFAOYSA-N 324.293 -0.205 0 40 DBAB CC(C)Cn1c(NCCCO)nc2c1c(=O)n(C)c(=O)n2C 12232565 BJPXUPDDUNUEKO-UHFFFAOYSA-N 309.370 -0.116 0 40 DBAB COc1ccc(NC(=O)C(=O)NCCN2CCOCC2)cn1 40287288 RBXQHYQRTICULD-UHFFFAOYSA-N 308.338 -0.523 0 40 DBAB NC(=O)[C@H]1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1 53891447 LMMQZSFVIVYVAV-VIFPVBQESA-N 300.318 -0.201 0 40 DBAB C[C@@H]1CCCN(S(=O)(=O)NCC2(C(N)=O)CCOCC2)C1 55246021 POBQEIXWCXTGNW-LLVKDONJSA-N 319.427 -0.165 0 40 DBAB O=C(COCC1CC1)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 69481518 XVQBIRRBDQQONW-QWHCGFSZSA-N 316.423 -0.209 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCN(Cc2ccncc2)CC1 71815243 UGISXNFFAOTZMC-UHFFFAOYSA-N 317.349 -0.722 0 40 DBAB O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)NC[C@H]1CCCO1 85436841 XLFQJMIVFHUWDG-HUUCEWRRSA-N 311.426 -0.330 0 40 DBAB Cc1nc(O)nc(O)c1/C=C\C(=O)N[C@@H](CO)C[S@](C)=O 104184611 GVKNNGSGOIYHSQ-HZGAJDSTSA-N 315.351 -0.935 0 40 DBAB O=C1CO[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]2N1 107801104 NABJKNITXUCGDQ-QWRGUYRKSA-N 300.311 -0.286 0 40 DBAB COc1ccc2c(c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2OC 205870026 VPFXOGANYZPZPN-BXLXJSPXSA-N 312.318 -0.170 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@H](Oc2cccnn2)C1 225415115 VYYWHUSEFPQIGC-NSHDSACASA-N 301.306 -0.287 0 40 DBAB O=C(O)CCC(=O)NC[C@]1(O)CCCN(c2ncccn2)C1 257239620 HQDKJDIPKAACFJ-CQSZACIVSA-N 308.338 -0.211 0 40 DBAB CN1C2(CCC2)COC[C@@]1(CO)CNS(=O)(=O)N1CCC1 528479612 AIKGYKKFXYVPFI-ZDUSSCGKSA-N 319.427 -0.858 0 40 DBAB CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1 575423004 NHCSQFCZYKRDHE-VXGBXAGGSA-N 319.404 -0.145 0 40 DBAB CCN(CC)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 4025051 AVNJCDRLZOVEDM-AEHQLWAISA-N 323.353 -0.716 0 40 DBAB CCOC(=O)CC[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)OCC 5519294 QFJQPAUQGQZJEJ-NXEZZACHSA-N 314.338 -0.344 0 40 DBAB CC(C)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 28812061 BCVWKXIGYMAURP-UHFFFAOYSA-N 314.411 -0.161 0 40 DBAB O=C1CN(c2ccc(NC(=O)c3ccc(O)nn3)cn2)CCN1 31738830 BTNUMZGAARRNDD-UHFFFAOYSA-N 314.305 -0.234 0 40 DBAB CCCCNC(=O)C(=O)NCn1nnc2ccccc2c1=O 32922464 XXQPPGBCVLHSKI-UHFFFAOYSA-N 303.322 -0.219 0 40 DBAB C[C@H](C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)n1cccn1 49035564 DQFYLEXVZGENOM-MNOVXSKESA-N 300.384 -0.016 0 40 DBAB CN1CC[C@H](NC(=O)Cn2nc3n(c2=O)CCCCC3)C1=O 71915398 KDMRDMZDXKSSKD-JTQLQIEISA-N 307.354 -0.882 0 40 DBAB O=C(NC1CCCC1)[C@H]1CN(CC(=O)N2CCNC2=O)CCO1 72392163 VRXSYEZRCLHPSK-GFCCVEGCSA-N 324.381 -0.702 0 40 DBAB COC(=O)[C@@H](C)N1CCC(N2CCS(=O)(=O)CC2)CC1 95466753 DRDKHRYBZHQAJM-LLVKDONJSA-N 304.412 -0.257 0 40 DBAB C[C@H](CN1CCN(C)CC1)NC(=O)[C@H]1CCS(=O)(=O)C1 97001568 XVTRFGNDZIVTMC-NEPJUHHUSA-N 303.428 -0.827 0 40 DBAB CN(C)c1ncnc2c1CN(CCCN1C(=O)CNC1=O)CC2 97201967 UMERUDOWNFJANJ-UHFFFAOYSA-N 318.381 -0.157 0 40 DBAB CC(=O)NC[C@]1(O)CCN(C(=O)c2scnc2C)C[C@H]1O 585261363 HQHMNUWQKJQGJW-ZWNOBZJWSA-N 313.379 -0.474 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1cnccn1)CCO2 2037985110 YBWXMNCMUXJBSX-CQSZACIVSA-N 306.322 -0.824 0 40 DBAB O=c1nc(NCc2ccco2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5496481 OWGQEHVCSIBEEF-RYDUCSDGSA-N 323.305 -0.940 0 40 DBAB CCOC(=O)[C@H]1CCCN(c2c(N)n(CC)c(=O)[nH]c2=O)C1 7004847 YIDDXZZOISDEOT-VIFPVBQESA-N 310.354 -0.082 0 40 DBAB O=C(Cn1cnnn1)NCc1ccc(N2CCOCC2)nc1 10718848 CPSFQMCRFDIVKO-UHFFFAOYSA-N 303.326 -0.779 0 40 DBAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C)CC2)N[C@H]1c1ccco1 19818126 IBVCFWSBQAFPDR-NEPJUHHUSA-N 320.349 -0.157 0 40 DBAB COC[C@@H](O)CN(C)C(=O)NCc1cccnc1-n1cncn1 65443953 XXLNYNNHCAHBRY-LBPRGKRZSA-N 320.353 -0.189 0 40 DBAB CC(=O)NC[C@H]1OC[C@@H](NCc2ccc(C(=O)O)cc2)[C@@H]1O 77263816 UJFQXPBEUPWMDI-MCIONIFRSA-N 308.334 -0.261 0 40 DBAB biogenic,in-vitro Cn1cc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)ccc1=O 95955376 OCKULNVLZQQYEA-LLVKDONJSA-N 313.379 -0.461 0 40 DBAB COc1ncc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)cn1 257205676 BACFQIDDMNYWON-VXGBXAGGSA-N 318.337 -0.817 0 40 DBAB CN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1 8299132 RHXJZZMVBUWVFK-YUTCNCBUSA-N 307.398 -0.389 0 40 DBAB biogenic,in-vitro CCCCn1c(N)c(N(C)C(=O)C2=COCCO2)c(=O)[nH]c1=O 14656684 PYKNXKVTQPBYBP-UHFFFAOYSA-N 324.337 -0.230 0 40 DBAB CCOC(=O)COc1nc(N(C)C)nc(N2CCOCC2)n1 26580432 SNUVGNNYIUBLPB-UHFFFAOYSA-N 311.342 -0.284 0 40 DBAB O=C(O)CC[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O)C(=O)O 33687815 ZXTLNMAEGGXBMW-PFJOQIIDSA-N 311.290 -0.057 0 40 DBAB Cn1ncc2c(N3CCC[C@H](NS(C)(=O)=O)C3)ncnc21 42108496 LVXWVYOKIJHMRS-VIFPVBQESA-N 310.383 -0.119 0 40 DBAB CC[C@@](C)(CNC(=O)CN(C)S(C)(=O)=O)N1CCOCC1 42774842 GKRCBKVTQAWVSD-ZDUSSCGKSA-N 321.443 -0.505 0 40 DBAB C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)c1nncn1C 65437142 KTJOTLHYBLEAFH-RKDXNWHRSA-N 301.372 -0.390 0 40 DBAB O=S(=O)(c1cnccc1N1CCNCC1)N1CCOCC1 72210653 CHBLQWUGVMAIIS-UHFFFAOYSA-N 312.395 -0.488 0 40 DBAB Cc1nc2n(n1)C[C@H](NCC(=O)N[C@@H]1CCCCNC1=O)CC2 78783635 IFLDTXFVVDZOBG-VXGBXAGGSA-N 320.397 -0.724 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)Cc3ccccc3)C[C@H]21 96081711 BSUWTPJUERVGGA-CABCVRRESA-N 317.389 -0.113 0 40 DBAB CNC(=O)[C@@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 97133784 RFGLFTKVUKPZFC-JTQLQIEISA-N 312.347 -0.033 0 40 DBAB COc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)nn1 225440252 MAXAJGWYFOLAMR-WDEREUQCSA-N 320.349 -0.057 0 40 DBAB NC(=O)[C@@H]1CN(c2ccncn2)CCN(C2CCOCC2)C1 257252379 JUPMBGIGDOASPX-LBPRGKRZSA-N 305.382 -0.121 0 40 DBAB COc1cccc(F)c1CN1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 257301218 RXLWSWXNFJTTTJ-VXGBXAGGSA-N 318.370 -0.071 0 40 DBAB CCCNC(=O)N[C@H]1CO[C@@H](CN2CCN(C)CC2)[C@@H]1O 514289044 MQVZYIFPOKXGMP-RWMBFGLXSA-N 300.403 -0.929 0 40 DBAB biogenic,in-vitro CCNC(=O)NCCNS(=O)(=O)c1c(C)nn(C)c1C 521394440 FKOKHWVTCAPKIG-UHFFFAOYSA-N 303.388 -0.366 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)c2cnc(C)cn2)CC1 69817434 JJOGJVOTYODSAK-ZDUSSCGKSA-N 308.382 -0.060 0 40 DBAB Cn1cc(NC(=O)CCN2C(=O)c3nccnc3C2=O)cn1 72402374 HAOSRAFBHLXYKT-UHFFFAOYSA-N 300.278 -0.165 0 40 DBAB CCS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCC(=O)N(C)C 96057875 HUZVSJXACUPMOP-DMDPSCGWSA-N 320.411 -0.327 0 40 DBAB CCc1nc(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)no1 96407673 ICLALDFBJFTGJB-GHMZBOCLSA-N 314.411 -0.017 0 40 DBAB CN(CCn1cccn1)S(=O)(=O)c1cnn(CC(=O)O)c1 567609478 KOFLSJLNPDHTFN-UHFFFAOYSA-N 313.339 -0.515 0 40 DBAB O=S(=O)(c1cccnc1)N1CCN(Cc2nc[nH]n2)CC1 585090354 AUFQHPXEFTUGJB-UHFFFAOYSA-N 308.367 -0.294 0 40 DBAB CCCN(C(=O)/C=C/c1ccnn1C)[C@@H]1COC[C@@H](O)[C@H]1O 643551123 JSENMLNTEDEXNB-KOHVRMMGSA-N 309.366 -0.208 0 40 DBAB Cc1cn([C@H]2C[C@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O 1056365 SSHSLSTUIDHENC-HBNTYKKESA-N 312.322 -0.307 0 40 DBAB CCn1c(N2CCN(N=O)CC2)nc2c1c(=O)n(C)c(=O)n2C 4697389 CVSHVQWOWPXDJJ-UHFFFAOYSA-N 321.341 -0.743 0 40 DBAB O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCO 9304998 UFAPOHKBMHPDHM-UHFFFAOYSA-N 306.322 -0.347 0 40 DBAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(N)=O 14241975 UWRZTDWROGUWOR-MRVPVSSYSA-N 318.326 -0.089 0 40 DBAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12 25107314 GNIQROQYKATZJE-PRHODGIISA-N 317.301 -0.488 0 40 DBAB CNC(=O)CN1CCC(NC(=O)N[C@H](C)c2nncn2C)CC1 46868903 LMQRITSLZHLWBH-SNVBAGLBSA-N 323.401 -0.614 0 40 DBAB COCCCNC(=O)CN1CCN(Cc2nnc(C)o2)CC1 48230337 YDPRWWHDAFMKJP-UHFFFAOYSA-N 311.386 -0.352 0 40 DBAB Cn1nc(N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O 57652366 AVVVSDLTXUDMHF-UHFFFAOYSA-N 315.377 -0.199 0 40 DBAB CC(=O)NCCCC(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 69378154 VOMDVHPTXFJCQI-LBPRGKRZSA-N 319.427 -0.310 0 40 DBAB Cn1cc([C@H]2NC(=O)CN2Cc2ccccc2)c(=O)n(C)c1=O 96405740 SQYFDVQDHYEXNB-AWEZNQCLSA-N 314.345 -0.285 0 40 DBAB O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257331588 XTNCQOURDJNHRP-YRGRVCCFSA-N 303.318 -0.603 0 40 DBAB COC[C@H](C)NC(=O)c1nc2c(o1)CCN(CC(=O)N(C)C)C2 585111908 IXHPPMRBTHMDNS-JTQLQIEISA-N 324.381 -0.114 0 40 DBAB Cn1cc(CN2Cc3ccnn3[C@@H](CNS(C)(=O)=O)C2)cn1 585112106 LIZWZSIEJSBFJT-ZDUSSCGKSA-N 324.410 -0.277 0 40 DBAB COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2 604381811 POAYTDIBKVOONH-CYBMUJFWSA-N 323.393 -0.833 0 40 DBAB biogenic,in-vitro C[C@@H](C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 492316 JIGHSJGKWDHDKE-VIFPVBQESA-N 306.374 -0.232 0 40 DBAB CN(CC(=O)NCCCO)S(=O)(=O)c1ccc(F)cc1 2143733 JODQQROBIUIFRB-UHFFFAOYSA-N 304.343 -0.055 0 40 DBAB CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCCC(=O)O 9319130 DXAXTJRLKZDRLN-SECBINFHSA-N 300.311 -0.479 0 40 DBAB in-vitro CNS(=O)(=O)c1cccc(CNC(=O)[C@@H]2CCC(=O)N2)c1 27347059 XPTOZHKRDIUPHG-NSHDSACASA-N 311.363 -0.511 0 40 DBAB CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1 36259636 SVXADUYPVLQKDW-UHFFFAOYSA-N 317.349 -0.041 0 40 DBAB C[C@@H](NC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1)C(N)=O 56586918 HFSDOYDQHFGCOV-HTQZYQBOSA-N 302.327 -0.022 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)C1 71793031 RHJFPKKYOORWNZ-SNVBAGLBSA-N 322.365 -0.425 0 40 DBAB COCC(=O)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1 96086880 ZQDJPIOVMVNDKE-UHFFFAOYSA-N 317.349 -0.133 0 40 DBAB CC(=O)N1CCOC[C@@]2(C1)CN(S(=O)(=O)C1CC1)CCO2 96229536 ZDWUPLNAIISVRH-CYBMUJFWSA-N 318.395 -0.572 0 40 DBAB O=C(O)CCc1ccc(NC(=O)CN(CCO)CCO)cc1 1665879 FEVPSMDZNPRBDD-UHFFFAOYSA-N 310.350 -0.071 0 40 DBAB CN(C)C(=O)N1CCN(CCn2nc3ccccn3c2=O)CC1 29926350 LUTXMNBEBHXNDN-UHFFFAOYSA-N 318.381 -0.205 0 40 DBAB COCCCn1c(C(=O)OC)cc2c(=O)n(C)c(=O)n(C)c21 36294441 IEXXEMLRNJBPEP-UHFFFAOYSA-N 309.322 -0.138 0 40 DBAB CN1CCO[C@](C)(C(=O)N2CCN(c3cnccn3)CC2)C1 72379345 ZYKSZFBWYFAJFV-HNNXBMFYSA-N 305.382 -0.154 0 40 DBAB CC(=O)N1CCN(C(=O)CN[C@H](C)Cn2cc(C)cn2)CC1 89702468 NHTWYLNXLKWNPA-CYBMUJFWSA-N 307.398 -0.140 0 40 DBAB CN(CC(=O)N1CC[C@@H](Oc2cccnn2)C1)S(C)(=O)=O 225414083 ZKYYFJWMLJJRGP-SNVBAGLBSA-N 314.367 -0.652 0 40 DBAB Cc1ccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)c(=O)n1C 257226059 FIYHZYYOAZPIJP-QWHCGFSZSA-N 319.361 -0.235 0 40 DBAB O=C1CN(c2ccnc(C(=O)NC[C@@H](CO)C3CC3)c2)CCN1 568814741 MDJKWBZIUJXUJH-LBPRGKRZSA-N 318.377 -0.234 0 40 DBAB COCCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 4574877 QHBJTHRUBDKABN-UHFFFAOYSA-N 312.347 -0.016 0 40 DBAB COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4824057 AJUFVHRHPKTUCB-REWJHTLYSA-N 311.334 -0.059 0 40 DBAB COC(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 15630383 GIISLHHMZCKODF-UHFFFAOYSA-N 303.274 -0.038 0 40 DBAB CS(=O)(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1 22470736 CEDLWUFGMPKRBP-UHFFFAOYSA-N 310.335 -0.798 0 40 DBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(C2CC2)C1 44724526 VISZSUMEPJVCBT-VHSXEESVSA-N 300.380 -0.452 0 40 DBAB CNC(=O)N1CCN(C(=O)N(C)C)C[C@]2(CC(=O)N(C)C2)C1 96143432 VMJPVGOFWZOBII-AWEZNQCLSA-N 311.386 -0.527 0 40 DBAB Cc1ncc2c(n1)CC[C@@H](NC[C@@H](O)CN1CCOCC1)C2 516644698 CYHDTTJESRVNAY-HUUCEWRRSA-N 306.410 -0.075 0 40 DBAB Cc1cc(C)n(-c2ccc(N3CC[C@](O)(C(N)=O)C3)nn2)n1 516945630 CLUQRGCWTMHJIZ-CQSZACIVSA-N 302.338 -0.294 0 40 DBAB Cc1nc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)no1 538702658 XAOVCSDWJWCLGT-UHFFFAOYSA-N 318.336 -0.174 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)Cn2cc(C(C)C)nn2)[C@@H]1O 643585425 JKDPVAOUULQOGW-QKCSRTOESA-N 312.370 -0.460 0 40 DBAB CN1C[C@H]2CCN(C(=O)C3CC(O)C3)CC[C@H]2S1(=O)=O 1565546443 BJTJNQGPJPAMMS-HBIQZDMRSA-N 302.396 -0.360 0 40 DBAB COCCCNCC(=O)Nc1cccc(S(N)(=O)=O)c1 9646888 KOBZVOVRTFCPNX-UHFFFAOYSA-N 301.368 -0.101 0 40 DBAB O=C1NC(=O)[C@@H](CC(=O)N2CCN(Cc3ccncc3)CC2)N1 42390817 DWXHARHOQYSFBV-GFCCVEGCSA-N 317.349 -0.676 0 40 DBAB C[C@H](C(=O)NCc1ccc(-n2cncn2)nc1)S(C)(=O)=O 48233871 FTPVQDOEEMWCNO-SECBINFHSA-N 309.351 -0.288 0 40 DBAB CCCC[C@H](NC(N)=O)C(=O)N1CCN(C[C@H](C)O)CC1 71871395 NDCOUTZQNDAKOD-RYUDHWBXSA-N 300.403 -0.262 0 40 DBAB Cc1ccn(CCC(=O)N2CC[C@](O)(CN3CCOCC3)C2)n1 257217018 CXDDHGUHAGTLMC-INIZCTEOSA-N 322.409 -0.123 0 40 DBAB CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1 575423003 NHCSQFCZYKRDHE-RYUDHWBXSA-N 319.404 -0.145 0 40 DBAB COc1cc(N2CCN([C@H]3CCN(C)C3=O)CC2=O)ccn1 1776007848 HQWUCVZNITWBAH-LBPRGKRZSA-N 304.350 -0.031 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H](CNC(N)=O)C(=O)O)cc1 1558331 LCZLWCJYNPNMDN-VIFPVBQESA-N 301.324 -0.605 0 40 DBAB in-vitro OC[C@H]1O[C@@H](OCCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 6092843 UTQOLIYEFVSSCL-UXXRCYHCSA-N 314.334 -0.859 0 40 DBAB biogenic,in-vitro O=C(O)[C@@H]1[C@@H]2C(=O)N([C@H]3CN4CCC3CC4)C[C@]23C=C[C@H]1O3 6759688 RLJSXOYOJXBROB-IPNGBCKKSA-N 304.346 -0.053 0 40 DBAB CCCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(C(N)=O)n(C)c1 32770693 LDXRRXFWUXJEMK-MRVPVSSYSA-N 316.383 -0.683 0 40 DBAB CN(CC(=O)NCc1cnn2c1CCCC2)S(C)(=O)=O 225610684 DRIXKUVGOXRIMT-UHFFFAOYSA-N 300.384 -0.273 0 40 DBAB COCCN1C[C@@H]2CN(C(=O)c3ncc(OC)cn3)C[C@@H]2C1=O 1565553863 LVWUPQQZNBKZOD-PWSUYJOCSA-N 320.349 -0.338 0 40 DBAB CCn1nnnc1S[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1 16245784 WWCVESQRBVPNMQ-SFYZADRCSA-N 319.412 -0.523 0 40 DBAB O=C(O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C1=O 16449362 ZCVZLFODMQEZFF-ILBZDFCWSA-N 317.297 -0.138 0 40 DBAB C[C@H](Sc1nccn1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 21613050 QYQSVRAQRFYQHV-ZETCQYMHSA-N 323.378 -0.237 0 40 DBAB C[C@H](O)CN1CCN(C(=O)c2ccc(OCC(N)=O)cc2)CC1 71871078 VGPLUCKASLYOBB-LBPRGKRZSA-N 321.377 -0.311 0 40 DBAB CCCC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O 104215219 LLEPWJBGCCENAR-WBMYTEFPSA-N 313.306 -0.484 0 40 DBAB CN(C)CC(=O)N1CCC[C@]1(C(=O)N(C)C)c1cnccn1 257321430 WBQYNTPDSGDYFA-OAHLLOKOSA-N 305.382 -0.056 0 40 DBAB O[C@H]1COC[C@@H]1N1CCN(c2ccnc(N3CCCC3)n2)CC1 2087122251 OGYXKASJQOHQAY-KBPBESRZSA-N 319.409 -0.042 0 40 DBAB NC(=O)CCN1CCN(S(=O)(=O)c2cccs2)CC1 35413515 BYBALIVITMYDDB-UHFFFAOYSA-N 303.409 -0.070 0 40 DBAB NC(=O)COc1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 40473965 NUNXRLQQXMTFSO-SECBINFHSA-N 312.347 -0.532 0 40 DBAB CC(C)N1C[C@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O 46199430 UAKXFTFJZIBJOJ-WDEREUQCSA-N 302.396 -0.206 0 40 DBAB C[C@H](CN1CCOCC1)NC(=O)NC[C@H]1CCS(=O)(=O)C1 48754840 NFZMRCKHBDMRIL-VXGBXAGGSA-N 319.427 -0.559 0 40 DBAB C[C@]1(C(=O)O)CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C1 62913951 CPAQRILIAFMWJM-GWCFXTLKSA-N 318.395 -0.019 0 40 DBAB CCCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N(C)C)CC1 85572403 NWPLAZRECLZPDB-NSHDSACASA-N 306.432 -0.675 0 40 DBAB CCN1CCN(C)C2(CCN(C(=O)c3ncn[nH]3)CC2)C1=O 96230047 YGFGQZGNEAHFCM-UHFFFAOYSA-N 306.370 -0.427 0 40 DBAB C[C@H]1CN([C@H](C)CNC(=O)CCNS(C)(=O)=O)C[C@@H](C)O1 106057229 RANJPBIMAGYSRZ-UTUOFQBUSA-N 321.443 -0.460 0 40 DBAB CS(=O)(=O)N1CCC[C@@]12CCN(Cc1ncc[nH]1)C[C@@H]2O 257216809 CWDWKAQBYZTDKA-AAEUAGOBSA-N 314.411 -0.230 0 40 DBAB CC(=O)N1CCN(Cc2nccn2C)C[C@@H](C(=O)N(C)C)C1 257252548 JVEARCLLZZPIMT-CYBMUJFWSA-N 307.398 -0.211 0 40 DBAB O=C(Cn1cccn1)NC[C@@]1(O)CCN(c2ncccn2)C1 257258095 KSJWHDRUOQYTOW-AWEZNQCLSA-N 302.338 -0.569 0 40 DBAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCOCC1 4162734 OPQPMVOMQCIOLA-VOAKCMCISA-N 310.350 -0.521 0 40 DBAB COC(=O)CNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 5981049 LTURQOJZVDRHGZ-UHFFFAOYSA-N 311.338 -0.224 0 40 DBAB O=C(CCn1cncn1)N1CCN(C(=O)N2CCOCC2)CC1 8844788 BMUQSHZASARIOX-UHFFFAOYSA-N 322.369 -0.735 0 40 DBAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(N)=O 12984059 CONURATVFKBUKX-QMMMGPOBSA-N 318.326 -0.089 0 40 DBAB O=c1[nH]cnc2c1ncn2-c1ccc(N(CCO)CCO)cc1 17380053 KHFAJWDPVWQVSY-UHFFFAOYSA-N 315.333 -0.100 0 40 DBAB COC(=O)c1ccc(C(=O)NCCNS(C)(=O)=O)cc1 29677999 OBVWHPZOVFQMNO-UHFFFAOYSA-N 300.336 -0.248 0 40 DBAB O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1 36352937 HRUIAPLYTZQCAN-SNVBAGLBSA-N 312.351 -0.494 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NC2CCC(O)CC2)CC1 42962332 XJOMFPDZBFLMHS-UHFFFAOYSA-N 305.400 -0.423 0 40 DBAB CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnnn1 56988509 WDXLRHFQFANEAU-GFCCVEGCSA-N 303.322 -0.036 0 40 DBAB C[C@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 68839193 VXPUZNYGMVUHDP-JTQLQIEISA-N 315.395 -0.105 0 40 DBAB O[C@@H](CN1CCO[C@H](CNc2cccnn2)C1)Cn1cccn1 78893506 QBJJCKWZUMRCKY-UONOGXRCSA-N 318.381 -0.153 0 40 DBAB CC(=O)N1CCN(C(=O)NCCCN(C)S(C)(=O)=O)CC1 89954497 PMVSYQLJHPHIIV-UHFFFAOYSA-N 320.415 -0.858 0 40 DBAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@H](CC(=O)O)C1 91294009 OPEMJPPTWPGALU-SECBINFHSA-N 303.340 -0.109 0 40 DBAB CS(=O)(=O)N1CCC(c2nnc(SCCN)[nH]2)CC1 224979404 JHVDPHFCJPQUAJ-UHFFFAOYSA-N 305.429 -0.006 0 40 DBAB Cc1nn(C)c(F)c1S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 256052459 NKRRRYZVYPTAPV-JIGDXULJSA-N 303.315 -0.181 0 40 DBAB CCc1nccn1CC(=O)N1CC[C@](O)(CN2CCOCC2)C1 257258390 KTRDKSOIGBKSJY-INIZCTEOSA-N 322.409 -0.259 0 40 DBAB O=C1CNC(=O)N1CC(=O)N1CCNC[C@H]1c1ccccc1 257269070 MOLGVEBQALBHDJ-LBPRGKRZSA-N 302.334 -0.289 0 40 DBAB COc1ncnc2c1CCN(C(=O)CCS(C)(=O)=O)CC2 585110479 FLIVUQVANUSJCQ-UHFFFAOYSA-N 313.379 -0.153 0 40 DBAB COc1cc(C(=O)N2C[C@@H]3CN(CCN(C)C)C(=O)[C@@H]3C2)on1 1565544078 CTOAGXOEYFBCJA-WDEREUQCSA-N 322.365 -0.225 0 40 DBAB COc1cnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)nc1 1889111441 NMVSRUOGJIUXMY-LBPRGKRZSA-N 308.338 -0.451 0 40 DBAB CCONC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 32848360 DNTDYZJBGNBVLJ-UHFFFAOYSA-N 303.340 -0.283 0 40 DBAB CS(=O)(=O)CCC(=O)NC1CCN(c2ncccn2)CC1 32931416 OOEXTBVNDFDMCV-UHFFFAOYSA-N 312.395 -0.004 0 40 DBAB Cn1ccnc1CN1CCN(CCN2C(=O)CNC2=O)CC1 71879128 FITCUSJGBJBMNW-UHFFFAOYSA-N 306.370 -0.911 0 40 DBAB NC(=O)Cn1nc2n(c1=O)CCN(Cc1ccccc1F)C2=O 98213066 SJQXCPXSUSXBRT-UHFFFAOYSA-N 319.296 -0.675 0 40 DBAB CCc1nnc(N2CCN3CCOC[C@@]3(CO)C2)nc1CC 1548467443 VBGGMMXGEZACAY-HNNXBMFYSA-N 307.398 -0.120 0 40 DBAB Cc1cc(NC(=O)C(=O)NC[C@@]2(OCCO)CCOC2)no1 1565520334 NNCLFOUYNZFLOB-ZDUSSCGKSA-N 313.310 -0.794 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]21 1565544170 WLLJHAKXEQXMLG-QQFIATSDSA-N 318.395 -0.981 0 40 DBAB Cc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)n2ncnc2n1 1889091489 XTJIYRNMACJLFH-LLVKDONJSA-N 302.338 -0.083 0 40 DBAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)Cn2ccnn2)C1 2055771829 CLMWAJRKHZDZSP-CQSZACIVSA-N 317.353 -0.762 0 40 DBAB Nc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1687824 UZGJVXZBHAGASZ-VIFPVBQESA-N 302.308 -0.135 0 40 DBAB CNC(=O)NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O 10198493 XNOCVTYZVRTRNM-UHFFFAOYSA-N 310.701 -0.462 0 40 DBAB Cc1cc(NC(=O)Cc2noc(C(=O)NC[C@@H](C)O)n2)no1 40284658 LKTOQTMHCZCLLU-ZCFIWIBFSA-N 309.282 -0.342 0 40 DBAB O=C(NCc1nnc2ccccn12)NC[C@H]1CCS(=O)(=O)C1 48277722 PWGXQHFAPUYOLS-SNVBAGLBSA-N 323.378 -0.037 0 40 DBAB CN1CC(=O)N(CC(=O)N2CCN(c3ccccn3)CC2)C1=O 71846817 SCWOZZYVJAGCOE-UHFFFAOYSA-N 317.349 -0.376 0 40 DBAB CC[C@@]1(C)NC(=O)N(NC(=O)CNCCn2cc(C)cn2)C1=O 72253093 DTSYZASYYWENSH-CQSZACIVSA-N 322.369 -0.467 0 40 DBAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCN(C)CC1)C2 604381647 JCLIGVAAQVPUFH-MRXNPFEDSA-N 322.453 -0.302 0 40 DBAB biogenic,in-vitro CC(=O)N1CCN(C(=O)CN2CCC(C)CC2)C[C@@H](C(N)=O)C1 1848356172 IQKKFXIDJKNRIO-AWEZNQCLSA-N 324.425 -0.490 0 40 DBAB CS(=O)(=O)Nc1cccc(C(=O)N2CCN(C=O)CC2)c1 10112084 MWABNQCFBXACFC-UHFFFAOYSA-N 311.363 -0.028 0 40 DBAB CCCn1c(N)c(C(=O)CN2C[C@@H](C)O[C@H](C)C2)c(=O)[nH]c1=O 23425540 UFYZUROVGCTVFS-NXEZZACHSA-N 324.381 -0.179 0 40 DBAB C[C@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)NC(N)=O 24091596 KARMMAXAXVXZDL-XVKPBYJWSA-N 321.289 -0.097 0 40 DBAB C[C@H](NC(N)=O)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 71863616 FXZRLEUHMMWFLW-JSGCOSHPSA-N 320.393 -0.079 0 40 DBAB CC(C)S(=O)(=O)[C@H](C)C(=O)N1CCN(C[C@H](C)O)CC1 75602960 IQVOLTQWYRPDPL-NWDGAFQWSA-N 306.428 -0.277 0 40 DBAB COC(=O)CN(C(=O)Cn1nc2ccccn2c1=O)C(C)C 97392698 SHAJIVQUBMFDCH-UHFFFAOYSA-N 306.322 -0.094 0 40 DBAB Cn1cnc(C(=O)N2C[C@H]3ON=C(C(=O)NC4CCC4)[C@H]3C2)n1 1565544012 AJBITZCVKYPLNO-VHSXEESVSA-N 318.337 -0.689 0 40 DBAB COc1cc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)ncn1 1889111427 CDQRKTJKCNWPRS-LLVKDONJSA-N 308.338 -0.451 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)N3CCOC(C)(C)C3)cnc21 27641227 UGXVRBQRPOVAPV-UHFFFAOYSA-N 305.338 -0.233 0 40 DBAB NC(=O)C(NC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1)C(N)=O 29733404 LGLVVSVIFFILMK-NTSWFWBYSA-N 310.276 -0.254 0 40 DBAB O=CN1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 32092971 CMOXKLYESUBGFA-UHFFFAOYSA-N 301.306 -0.908 0 40 DBAB Cc1cc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c(C)o1 585287974 KLLJJDOEWDGGLE-KFWWJZLASA-N 324.377 -0.225 0 40 DBAB Cc1noc2ncnc(N3CCN4CCOC[C@]4(CO)C3)c12 1548524932 PXVOJNIBQSWKPR-CQSZACIVSA-N 305.338 -0.190 0 40 DBAB CCN1C(=O)[C@@H](CC(N)=O)N(NC(=O)c2cccnc2)C1=S 1424585 DVIVKQGPXCHPCO-SECBINFHSA-N 321.362 -0.581 0 40 DBAB CN(C)c1nc(N)nc(Cn2nnn(-c3ccccc3)c2=O)n1 9691271 UVXZRFAHBFJXNQ-UHFFFAOYSA-N 313.325 -0.690 0 40 DBAB Cn1c(=O)c2c(nc(N)n2C[C@@H](O)c2ccccc2)n(C)c1=O 23115295 FZYWGDONYLGIDL-SNVBAGLBSA-N 315.333 -0.251 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1Cl 27937105 GBWMSNRSKLGCTK-UHFFFAOYSA-N 306.775 -0.041 0 40 DBAB Cc1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)on1 52854199 XZDGATLBZSOBEF-NSHDSACASA-N 313.379 -0.072 0 40 DBAB COc1ccc(CNC(=O)CN2C[C@H](O)C[C@@H]2C(N)=O)cc1 65606239 QDURYSHITFXORN-DGCLKSJQSA-N 307.350 -0.768 0 40 DBAB COc1ccc(S(=O)(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 72379509 HBZRJOXBVSTDFT-ZDUSSCGKSA-N 314.363 -0.040 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)NCCO)cc1C 96193166 YXIAOKCOUKUQCE-UHFFFAOYSA-N 302.352 -0.610 0 40 DBAB Cc1nccn1CCC(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1 257243395 IGUDSIGZIPFGPQ-CYBMUJFWSA-N 307.398 -0.012 0 40 DBAB Cn1cnc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)c1 257324761 WQATXIIEHAYXAC-CQSZACIVSA-N 302.338 -0.419 0 40 DBAB O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12 1565545064 CTSIBXLPXRRFFO-YRVPGANGSA-N 307.350 -0.361 0 40 DBAB NC(=O)c1ccccc1OCc1noc(C(=O)NCCO)n1 36365220 JLIFGAMSOJWNMZ-UHFFFAOYSA-N 306.278 -0.530 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CC(=O)NC3CC3)C[C@H]2C)CC1 76055572 KOYBIILOYOVIEI-DOMZBBRYSA-N 308.426 -0.251 0 40 DBAB CCc1n[nH]c([C@@H]2CN(C(=O)CCn3cncn3)CCO2)n1 89289752 KQQDASHZBMEZSD-JTQLQIEISA-N 305.342 -0.051 0 40 DBAB CC(C)n1cnc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 97021172 QWTGWYNIEPWDPM-SECBINFHSA-N 307.397 -0.071 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2)O[C@H](CO)[C@@H](O)[C@H]1O 106384109 XLMQIFNHFQBSND-QKGCVVFFSA-N 311.334 -0.682 0 40 DBAB NC(=O)[C@H]1CN(C(=O)c2ccno2)CCN(C2CCOCC2)C1 257244168 IKEOJPRHUUSXGQ-LLVKDONJSA-N 322.365 -0.287 0 40 DBAB Cn1c(O)nc(N2C[C@@H]3CN(c4ccncn4)C[C@H]3C2)cc1=O 1888842554 JLUVWOCGXFXHAM-QWRGUYRKSA-N 314.349 -0.152 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 12958516 LCCLUOXEZAHUNS-FNQQPIMXSA-N 307.310 -0.182 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cnc2n(c1=O)CCS2 46930621 WGPGRGZRRMKXMZ-SSDOTTSWSA-N 315.376 -0.734 0 40 DBAB Cc1cc(C(=O)NC[C@H](O)CN(C)C)nc(N2CCOCC2)n1 72257354 UONUPZVBZPRVMF-LBPRGKRZSA-N 323.397 -0.726 0 40 DBAB O=C(NC[C@@H]1CC[C@@H]2[C@@H]1OCCN2CCO)c1cnccn1 96082683 LCMSIKARFLRFHR-IACUBPJLSA-N 306.366 -0.322 0 40 DBAB Cn1nc(N)c2cn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 514286979 TUEUUMRBBTVVJN-IALJFVCMSA-N 318.337 -0.825 0 40 DBAB COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)ccc1O 12113433 CJVOFEBTQGKSMR-ZDUSSCGKSA-N 319.317 -0.157 0 40 DBAB CC(C)N(CCCNC(=O)[C@H]1CCC(=O)NC1)S(C)(=O)=O 48240057 CPUMQIYBWDMMJY-NSHDSACASA-N 319.427 -0.311 0 40 DBAB COc1cc2ncn(CC(=O)NCC(=O)O)c(=O)c2cc1OC 49467119 JYAUHMSTTVGKNY-UHFFFAOYSA-N 321.289 -0.386 0 40 DBAB COCCNC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1 95477342 RPRURITUAVEOIB-SNVBAGLBSA-N 305.342 -0.502 0 40 DBAB OCCN1CCOC[C@]2(C[C@H](CNc3cnccn3)CO2)C1 96240686 HKCYGCFXIYSWGD-HIFRSBDPSA-N 308.382 -0.012 0 40 DBAB CN(CCO)[C@H]1[C@H](NC(N)=O)C[C@@H](Oc2ccccc2)[C@@H]1O 257267551 MHTPIKLOJDAHPS-MQYQWHSLSA-N 309.366 -0.472 0 40 DBAB Cc1nnsc1C(=O)NCCOCCN1C(=O)CCC1=O 575605665 AEVIALZFXLYZNH-UHFFFAOYSA-N 312.351 -0.258 0 40 DBAB C[C@H]1CN(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)CCO1 12344730 KUXUKIFNORKBTC-SMDDNHRTSA-N 319.361 -0.013 0 40 DBAB OCCN1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1 22030682 PORWVOMZVPCLCA-ZDUSSCGKSA-N 324.377 -0.235 0 40 DBAB C[C@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)NC(N)=O 24091600 KARMMAXAXVXZDL-OIBJUYFYSA-N 321.289 -0.097 0 40 DBAB COC(=O)c1cccc(OC[C@@H](O)CNCCOCCO)c1 24682708 CQASABMQHODMLE-ZDUSSCGKSA-N 313.350 -0.189 0 40 DBAB O=C1CNc2ncnc(N3CCN(c4ncccn4)CC3)c2N1 41121524 AAZJBNYNEWAOQJ-UHFFFAOYSA-N 312.337 -0.043 0 40 DBAB CCn1cnnc1CNC(=O)NC[C@@H](O)CN1CCCCC1 65453726 BLGFDSCEJNLUAS-GFCCVEGCSA-N 310.402 -0.056 0 40 DBAB CC(=O)NCC(=O)NCC(=O)NCc1ccc(OC(C)C)nc1 71821531 SFVPENDCRMNKMY-UHFFFAOYSA-N 322.365 -0.263 0 40 DBAB O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCCCC2)CC1 77826852 FRUPTDUVMHOLOW-UHFFFAOYSA-N 321.385 -0.140 0 40 DBAB CCS(=O)(=O)N(C)CC(=O)Nc1ccc(CC(N)=O)cc1 225958208 HEGYMLWCPXTZDK-UHFFFAOYSA-N 313.379 -0.066 0 40 DBAB Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)NC(=O)NC1=O 227173511 MZSSLFVISVXVFZ-UHFFFAOYSA-N 315.289 -0.683 0 40 DBAB Cc1snnc1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 585098990 JSFHVBDVVDCNQK-UHFFFAOYSA-N 316.408 -0.046 0 40 DBAB COC(=O)c1cc(=O)n2cnc(C(=O)N3CCOCC3)c2[nH]1 1414390 IVIHUVVODQPGAU-UHFFFAOYSA-N 306.278 -0.718 0 40 DBAB C[n+]1ccccc1C(=O)NCCCNC(=O)c1cccc[n+]1C 1875455 REZCRQXOQGRMNH-UHFFFAOYSA-P 314.389 -0.115 0 40 DBAB COc1ccccc1NCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 6623534 RAPBJCXQTQZQLI-UHFFFAOYSA-N 318.333 -0.030 0 40 DBAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCC(=O)N1CCCC1 40267494 UMDUYDPMICYDLQ-UHFFFAOYSA-N 307.354 -0.286 0 40 DBAB CN(CCO)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 40477497 GAAFQDGZZYOTRQ-UHFFFAOYSA-N 307.393 -0.078 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@H]2CN(Cc3cccnc3)C[C@@H]21 96246336 WJIKPRUJCULTGA-KBPBESRZSA-N 318.377 -0.419 0 40 DBAB O=S(=O)(C1CC1)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1 96248905 XLNUUZOBFKTKAC-NEPJUHHUSA-N 310.379 -0.142 0 40 DBAB CCc1nnc2n1C[C@@H](NC(=O)c1ccc(=O)n(C)n1)CC2 97198952 USMWZLKXANGXJM-VIFPVBQESA-N 302.338 -0.321 0 40 DBAB CCN1CCn2c(nn(CC(=O)NC3CCCCC3)c2=O)C1=O 98213007 UNBNFKDNFPFRQB-UHFFFAOYSA-N 321.381 -0.031 0 40 DBAB CC(=O)N1CCN(C(=O)c2coc(C)n2)C[C@H]1C(=O)N(C)C 257216414 CULJBOYCRRSUDY-LBPRGKRZSA-N 308.338 -0.256 0 40 DBAB C[C@@]1(C(=O)N2CCC(O)CC2)CN(S(C)(=O)=O)CCO1 257250681 JNNLPTKORQKNNB-LBPRGKRZSA-N 306.384 -0.980 0 40 DBAB Cc1nc(C2CCN([C@H]3COC[C@@H]3O)CC2)ncc1C(N)=O 257276841 NVJBTTLXDBRJEB-STQMWFEESA-N 306.366 -0.177 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnc(C)cn2)[C@H](C(=O)N(C)C)C1 257318480 VOCMRTMFYKTELF-ZDUSSCGKSA-N 319.365 -0.454 0 40 DBAB COCC(=O)NC[C@]1(O)CCN(Cc2cccnc2)C[C@H]1O 257322110 WEQLVDGXFLMSTG-UKRRQHHQSA-N 309.366 -0.858 0 40 DBAB CCN1C(=O)[C@H](CC(N)=O)N(NC(=O)c2cccnc2)C1=S 1424586 DVIVKQGPXCHPCO-VIFPVBQESA-N 321.362 -0.581 0 40 DBAB Cc1csc(=O)n1CC(=O)O[C@@H](C(=O)NC(N)=O)C(C)C 7673461 XKBCFNGFYAREPU-SECBINFHSA-N 315.351 -0.019 0 40 DBAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccon2)n(C)c1=O 10432343 KEMPXSRFSFIEBA-UHFFFAOYSA-N 304.266 -0.940 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCO 17249267 HBAPSAPAEWWAKW-UHFFFAOYSA-N 307.354 -0.204 0 40 DBAB Cn1c(CN2C(=O)N[C@@]3(CCSC3)C2=O)cc(=O)n(C)c1=O 40477972 YAMSRLYPPUJKOD-CYBMUJFWSA-N 324.362 -0.989 0 40 DBAB CCOC(=O)CN(CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1 65417730 ZRIBUHCRNDMBTI-UHFFFAOYSA-N 323.353 -0.332 0 40 DBAB COCC(=O)NC[C@]1(COc2cnccn2)C[C@H](O)[C@H](O)C1 107430464 MSNJEEUIDVEMFB-GNXNZQSNSA-N 311.338 -0.880 0 40 DBAB biogenic,in-vitro CN1C(=O)CO[C@H]2CCN(C(=O)CCCn3cncn3)CC[C@@H]21 257213102 CGEIMFUIDIXWNH-STQMWFEESA-N 321.381 -0.094 0 40 DBAB Cn1nnc2cc(S(=O)(=O)N[C@@H]3C(=O)NCC3(C)C)ccc21 585094110 BLFWNECJEBJAGU-LLVKDONJSA-N 323.378 -0.229 0 40 DBAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)Cn1c(C)csc1=O 22381385 UKSLZQUDYOGNJC-MRVPVSSYSA-N 315.351 -0.004 0 40 DBAB Cn1c(=O)c2cc(C(=O)NC[C@H]3CCCO3)cnc2n(C)c1=O 48304352 BEFWHIXFEHYJMK-SNVBAGLBSA-N 318.333 -0.459 0 40 DBAB Cc1cc2[nH]c(CN3CC[C@](O)(CN(C)C)C3)cc(=O)n2n1 72162360 RSKGCGXTJLEUSL-HNNXBMFYSA-N 305.382 -0.171 0 40 DBAB CS(=O)(=O)N1CCN(Cc2nccs2)C[C@H](C(N)=O)C1 257255234 KGQQLNNVIRQXBI-VIFPVBQESA-N 318.424 -0.678 0 40 DBAB COCn1ccc(C(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)n1 1549666394 BSPYAZCZPHROMQ-OLZOCXBDSA-N 319.369 -0.294 0 40 DBAB COCCNC(=O)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)[C@@H]2[C@H]3COC[C@H]32)O1 1565550166 SEMAWGRHUYMMLS-LEZGYBIHSA-N 324.377 -0.600 0 40 DBAB NC(=O)c1cc(N2CCO[C@H](C(=O)N3CCOCC3)C2)ccn1 1888853447 BEDVREAKYNVCMX-ZDUSSCGKSA-N 320.349 -0.756 0 40 DBAB CC1=C(C(=O)NC[C@H](C)O)CC(C(=O)NC[C@@H](C)O)=C(C)N1 31852739 GDFOJMSJUTWGHD-DTORHVGOSA-N 311.382 -0.478 0 40 DBAB O=S1(=O)C[C@H]2NC(=S)N(CCCN3CCOCC3)[C@H]2C1 40166522 UTZHJCRIXAUDQV-MNOVXSKESA-N 319.452 -0.936 0 40 DBAB O=C(NCc1nnc2ccccn12)NC[C@@H]1CCS(=O)(=O)C1 48277719 PWGXQHFAPUYOLS-JTQLQIEISA-N 323.378 -0.037 0 40 DBAB NC1CCN(S(=O)(=O)c2cccc(-n3cnnn3)c2)CC1 95972573 JXQOHBMAUMZVTK-UHFFFAOYSA-N 308.367 -0.226 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccccn2)C1 257337081 YRGVEBOOPSIAJT-LBPRGKRZSA-N 304.350 -0.252 0 40 DBAB CC(C)n1nccc1CN1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585291184 MWXJKMUSEBMEBT-OAGGEKHMSA-N 324.425 -0.298 0 40 DBAB OC[C@@H]1O[C@H](Oc2c[nH]c3cc(F)ccc23)[C@@H](O)[C@H](O)[C@@H]1O 2569716 RXOOACBEXDNIAY-ZSLBOAEBSA-N 313.281 -0.514 0 40 DBAB CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N(C)C)nn1 8299145 VTTLJHWCIXQFCX-YUTCNCBUSA-N 306.414 -0.204 0 40 DBAB biogenic,in-vitro CCn1nnnc1S[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1 16245781 WWCVESQRBVPNMQ-JGVFFNPUSA-N 319.412 -0.523 0 40 DBAB C[C@@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CCO1 44967566 WGCSKYCLBGRGPE-SNVBAGLBSA-N 305.400 -0.159 0 40 DBAB CN(CC(=O)N1CCC[C@H](n2ccnc2)C1)S(C)(=O)=O 69810492 SQHNGSVUWCCFEG-NSHDSACASA-N 300.384 -0.062 0 40 DBAB CCCCn1nnnc1CN1CCO[C@@H](Cn2cncn2)C1 69815253 KXRGCGBPORPPOI-GFCCVEGCSA-N 306.374 -0.034 0 40 DBAB OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@@H]1O 100297478 OJYGBLRPYBAHRT-WIIBDSHTSA-N 309.529 -0.463 0 40 DBAB endogenous,in-man Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C 575420511 CJKWIQYSVGQCSI-VXGBXAGGSA-N 319.404 -0.260 0 40 DBAB CC(=O)N1CC2(C1)[C@@H](COc1ncccn1)CCS2(=O)=O 585104352 ZJMXVKOTFSLKRF-LLVKDONJSA-N 311.363 -0.109 0 40 DBAB CN(C(=O)/C=C/CN1CCOCC1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 585291482 PDNZBVIOJKYQCR-CUBFUVFKSA-N 312.410 -0.002 0 40 DBAB COCCN1CCOC[C@]2(C1)CN(C(=O)COC)CCO2 2055815425 PIQFZYDQCZMBKE-AWEZNQCLSA-N 302.371 -0.791 0 40 DBAB CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 134040 SKOZFDIGKDPQBO-YYFQZIEXSA-N 311.334 -0.853 0 40 DBAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCOCC1 3554412 RWBHUYYSVIBPPU-SNVBAGLBSA-N 323.374 -0.028 0 40 DBAB O=C(N1CCOCC1)N1CCN(c2ccc3nnnn3n2)CC1 14197961 DCTUKBUCNWMCJC-UHFFFAOYSA-N 318.341 -0.907 0 40 DBAB O=C(CN1C(=O)COc2ccccc21)NCCN1CCOCC1 20688259 BMJMTCMBNOCFSH-UHFFFAOYSA-N 319.361 -0.140 0 40 DBAB CNC(=O)N1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 44934038 TZIANZZBNDIKDH-UHFFFAOYSA-N 304.416 -0.080 0 40 DBAB CS(=O)(=O)NCC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 49033747 JXDGICHLAFKCNW-UHFFFAOYSA-N 313.257 -0.119 0 40 DBAB CN(C)C(=O)COc1cc(C(=O)NC[C@H]2CCCO2)nn1C 57312679 WZXNQHZJXDQRAS-SNVBAGLBSA-N 310.354 -0.204 0 40 DBAB NC(=O)c1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1 58155623 QVLUZTPIBKAHRJ-ZDUSSCGKSA-N 323.374 -0.042 0 40 DBAB CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O[C@@H]1CC(O)=NC1=O 64219715 WPFCRLSFOMOUON-NKWVEPMBSA-N 302.283 -0.329 0 40 DBAB CC[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1CCOC 69842191 MXBFYMZYGLRCFR-CYBMUJFWSA-N 324.425 -0.373 0 40 DBAB CCN1N=C(C(=O)N2CCN(C[C@H](C)O)[C@H](C)C2)CCC1=O 108086613 YLTZGGLDSORVCL-NEPJUHHUSA-N 310.398 -0.102 0 40 DBAB CCS(=O)(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCOCC2)C1 253491198 LNCFAQXOSZJQSI-IJLUTSLNSA-N 318.395 -0.716 0 40 DBAB NCCCC(=O)N[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257271915 NAIJUSYOJLWTOB-AUTRQRHGSA-N 319.369 -0.672 0 40 DBAB NCCCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257294905 QWFCUSBXLQMRJO-WCQYABFASA-N 303.366 -0.170 0 40 DBAB COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1 409380504 NBQZBHRLHDNTRD-MYMXGEOPSA-N 305.290 0.468 0 40 DBAB Cn1cc(C(=O)N2CCC23CN(C(=O)C2CC(O)C2)C3)cn1 1565547381 OWMPJQHFNBBNCJ-UHFFFAOYSA-N 304.350 -0.382 0 40 DBAB O=C(CN1C(=O)CCC1=O)Nc1ccc2c(c1)C(=O)NC2=O 4263899 ZDSFKNWPBNHMFB-UHFFFAOYSA-N 301.258 -0.342 0 40 DBAB NC(=O)[C@@H]1CCCN(C(=O)CN2CCCC3(C2)OCCO3)C1 89598096 ALDKIWDWFFUYSP-GFCCVEGCSA-N 311.382 -0.451 0 40 DBAB NC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1cccc2ncccc12 95461780 YJHLIKYTDAAZAT-BXKDBHETSA-N 321.358 -0.156 0 40 DBAB Cc1ccc(N2CCO[C@@H]3CN(C(=O)CO)CC[C@@H]3C2)nn1 96249783 RNNSHBCQQYVPHI-CHWSQXEVSA-N 306.366 -0.169 0 40 DBAB OC[C@@H]1O[C@H](NC(=S)OC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O 585162601 ZVODTJXEIOKKBX-NGDQXYMTSA-N 321.395 -0.990 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnn3cccnc23)[C@@H]1O 585286953 OZIDNQWBEOWODX-UTUOFQBUSA-N 306.322 -0.424 0 40 DBAB Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)NC2CC2)c1=O 8316141 AUTCJECKBJEWSG-UHFFFAOYSA-N 321.381 -0.602 0 40 DBAB CCc1cc(=O)[nH]c2nnc(SCC(=O)NCCOC)n12 9018344 BNLSRRTVMPFZTF-UHFFFAOYSA-N 311.367 -0.165 0 40 DBAB O=C(CN1CCC[C@@H](O)C1)N1CCN(c2cnccn2)CC1 42286790 BLXNHFMZLLPJQC-CYBMUJFWSA-N 305.382 -0.418 0 40 DBAB CN1CCO[C@@H](C(=O)N2CCN(CC3CCOCC3)CC2)C1 81421033 AISNFHWXORZRAL-OAHLLOKOSA-N 311.426 -0.112 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N[C@@H](C)Cn2ccnc2)CC1 89904430 FLVBMUADAVUWEX-ZDUSSCGKSA-N 322.413 -0.265 0 40 DBAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(C)C[C@@H]2C)o1 89938607 BGEUSQWQKMPITJ-VIFPVBQESA-N 301.368 -0.036 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)NCCO)cc1Cl 226686166 VXMLURHUPKEDHV-UHFFFAOYSA-N 322.770 -0.265 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCn2nccc2C)C1 257286807 PNDIXRWUNRBOSF-CYBMUJFWSA-N 307.398 -0.282 0 40 DBAB O=C(NC[C@]1(O)COCCN(Cc2c[nH]cn2)C1)c1cc[nH]n1 257299015 ROJHKVUXGXGRGI-CQSZACIVSA-N 320.353 -0.874 0 40 DBAB C[C@H](O)CNS(=O)(=O)C[C@@H]1CN(C(=O)[C@H]2C[C@H]2C)CCO1 521396979 AMRWQLTYSGSVDL-RHYQMDGZSA-N 320.411 -0.830 0 40 DBAB CCN1CCn2nnc(CNC(=O)c3cc(OC)no3)c2C1=O 1565556808 XGCZTQIZRNYIIT-UHFFFAOYSA-N 320.309 -0.320 0 40 DBAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCO)cc1 6880402 KPQWNILSANNDEG-UHFFFAOYSA-N 316.379 -0.138 0 40 DBAB CCCn1c(N)c(C(=O)CN2CCC[C@@H](CO)C2)c(=O)[nH]c1=O 14095803 AFDNBHBOGXNXFT-SNVBAGLBSA-N 324.381 -0.584 0 40 DBAB CN(C)[C@H](CNC(=O)CN(C)S(C)(=O)=O)c1ccco1 42476152 NMELPQRXMMBPHG-SNVBAGLBSA-N 303.384 -0.110 0 40 DBAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 44849463 ZHZOWXYORRWCRC-NSHDSACASA-N 305.400 -0.636 0 40 DBAB CS(=O)(=O)CCNCc1cnc(N2CCOCC2)nc1 71837264 CUVMLOREUZAMBB-UHFFFAOYSA-N 300.384 -0.553 0 40 DBAB O=C(NCCCN1CCCC1=O)NC[C@H]1CCS(=O)(=O)C1 89598003 OFVJIZJZTCOVKY-LLVKDONJSA-N 317.411 -0.267 0 40 DBAB CCS(=O)(=O)N1Cc2nccn2C[C@H](Cn2cncn2)C1 96188660 ITAXJINSXBTJMH-LLVKDONJSA-N 310.383 -0.044 0 40 DBAB CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ccco1)C2 96208455 MAAFMLHMLMLKKD-MFKMUULPSA-N 314.363 -0.083 0 40 DBAB OCCN1CCOC[C@@]2(C[C@@H](CNc3cnccn3)CO2)C1 96240687 HKCYGCFXIYSWGD-DZGCQCFKSA-N 308.382 -0.012 0 40 DBAB CCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ncn1 225531615 FQGRCNXUXOWPSO-UHFFFAOYSA-N 314.367 -0.407 0 40 DBAB O=C(CCCn1ccnc1)N1CC[C@@](O)(CN2CCOCC2)C1 257223611 DYCODODLORPWDF-MRXNPFEDSA-N 322.409 -0.041 0 40 DBAB Cc1c[nH]c([C@H]2COCCN2C(=O)CN2C(=O)CNC2=O)n1 257287458 PQBOAFGCUAUCDW-SECBINFHSA-N 307.310 -0.830 0 40 DBAB CCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN(C)CC)CO2 2332243025 CPZXLLKYDRKCLB-NSHDSACASA-N 304.412 -0.257 0 40 DBAB CC(C)CN1C(=O)C(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O 3454427 RPLFSRKYPTXVES-SNVBAGLBSA-N 311.338 -0.272 0 40 DBAB CC1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 4337624 UFTWCMRDCDEGGM-UHFFFAOYSA-N 301.368 -0.495 0 40 DBAB C[C@@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCSC3)C2=O)CCO1 29865877 WDJLEJBPNFDDDA-NOZJJQNGSA-N 313.379 -0.339 0 40 DBAB CC(C)[C@H](OC(=O)CNC(=O)c1ccco1)C(=O)NC(N)=O 32945176 WBIZGIQKAAEBDM-JTQLQIEISA-N 311.294 -0.228 0 40 DBAB CCNS(=O)(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 69743545 SAJZDYXUUVGWQW-LLVKDONJSA-N 305.400 -0.589 0 40 DBAB CC(=O)N1CCCN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 89930535 STUYLIDCSXXBQP-GFCCVEGCSA-N 317.411 -0.315 0 40 DBAB O=S(=O)(N1CCCC1)N1CC[C@](O)(CN2CCCC2)C1 257206100 BBVOMMQUBUMWEN-ZDUSSCGKSA-N 303.428 -0.140 0 40 DBAB CO[C@H]1CN(C(=O)CN(C)Cc2cccnc2)C[C@@H]1CC(N)=O 585278604 PHXGFEUWYIGEPY-KBPBESRZSA-N 320.393 -0.138 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)c2cc3ncc(C)cn3n2)[C@@H]1O 585284376 HQVBSOBCLTTZPY-QKCSRTOESA-N 320.349 -0.210 0 40 DBAB Cn1c(=O)c2c(ncn2C[C@@H](O)CN2CCCCC2)n(C)c1=O 164077 IDTWEVXNTRCGBP-NSHDSACASA-N 321.381 -0.720 0 40 DBAB biogenic OC[C@H](O)[C@@H]1O[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O 4027272 OJYGBLRPYBAHRT-OUIVRQFQSA-N 309.529 -0.463 0 40 DBAB biogenic CC(=O)N[C@H]1[C@H](Oc2ccc(C)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 4042595 XLMQIFNHFQBSND-KJWHEZOQSA-N 311.334 -0.682 0 40 DBAB biogenic CNC(=O)OCc1nc([S@@](C)=O)n(C)c1COC(=O)NC 5502705 NRFPJXGEYXQGFP-NRFANRHFSA-N 318.355 -0.131 0 40 DBAB CS(=O)(=O)NCCNC(=O)NCc1ccc2c(c1)OCO2 31034372 KWPDIBRVULDDDH-UHFFFAOYSA-N 315.351 -0.236 0 40 DBAB COC[C@H](C)N(C)C(=O)Cn1nnn(-c2cccs2)c1=O 40553978 GBAJXNSQSBRUGZ-VIFPVBQESA-N 311.367 -0.016 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1ccccc1F 62720498 YQNJXEFFPFMOKH-UHFFFAOYSA-N 304.285 -0.104 0 40 DBAB Cn1c(CN2CCC[C@@H](N3CCNC3=O)C2)cc(=O)n(C)c1=O 71841119 QWVMTUKUKABEQF-LLVKDONJSA-N 321.381 -0.926 0 40 DBAB O=C(CN1C(=O)CCC1=O)NC[C@@]1(O)CCOc2ccccc21 75158096 BFGYWCBFOGTVGO-INIZCTEOSA-N 318.329 -0.078 0 40 DBAB CNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3ccnc3)CC[C@H]21 77505968 CSEDQKIBZAIIGK-UONOGXRCSA-N 319.409 -0.058 0 40 DBAB CCN(CC)CC(=O)N1CCN(C(=O)NCCOC)CC1 78441790 XCGRBNFARQYMAX-UHFFFAOYSA-N 300.403 -0.172 0 40 DBAB O=S(=O)(NC[C@@]1(O)CCOC1)c1ccc2c(c1)OCCO2 229632326 SDZWTFYITMRWEE-ZDUSSCGKSA-N 315.347 -0.113 0 40 DBAB O=C(O)CN/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256027873 HTOWUZCIBJJQDI-YVMONPNESA-N 303.303 -0.656 0 40 DBAB CC1(C)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O 4309215 NJQNKRAXOKXBDD-UHFFFAOYSA-N 308.294 -0.064 0 40 DBAB Cc1c(C(=O)NC(C(N)=O)C(N)=O)cnn1-c1ccccc1 42789535 YPFQTEBKVIZGKA-UHFFFAOYSA-N 301.306 -0.750 0 40 DBAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)CC(N)=O)n2C 52830847 ATGIIESDLFJYOM-UHFFFAOYSA-N 322.369 -0.860 0 40 DBAB C[C@H]1CNCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1 54371445 WHNLHMWPSPBFJP-VIFPVBQESA-N 319.408 -0.684 0 40 DBAB CCn1c(CC2CCN(C(=O)[C@H]3C=CCN3)CC2)nn(C)c1=O 67851586 AKWLTJFLZRQXOE-CYBMUJFWSA-N 319.409 -0.089 0 40 DBAB CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)c1ccc(C)nc1)C2 96238280 AEJMVXYTXFRKAA-INIZCTEOSA-N 316.361 -0.047 0 40 DBAB CN(Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1)C[C@H](O)C1CC1 98023247 KQOYRHAMJRFPEP-VIFPVBQESA-N 307.354 -0.837 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2nc(C)cc2C)C1 257199681 AALUICRNBHLKTI-CYBMUJFWSA-N 307.398 -0.364 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccnc2N)C[C@@H]1C(=O)N(C)C 257235737 GZEGRKSSMZRALF-GFCCVEGCSA-N 319.365 -0.575 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCN([C@@H]3CCOC3)CC2)cn1 1565521939 FUXWOPVAPSWFAS-GFCCVEGCSA-N 314.411 -0.095 0 40 DBAB O=C([C@H]1CCOC1)N1CCc2nnc(Cn3cccn3)n2CC1 1565555782 HJHRXEMQVBSBGX-LBPRGKRZSA-N 316.365 -0.056 0 40 DBAB O=C(Cn1nnc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1 3617852 DSUJLXADJYODHK-SECBINFHSA-N 322.346 -0.905 0 40 DBAB COCCNC(=O)C(=O)NC[C@H]1COC2(CCCCC2)O1 5350598 HAOCZCCQKBDKAH-NSHDSACASA-N 300.355 -0.059 0 40 DBAB CC(C)(C)S[C@H]1[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O 5618582 TVOVOBNVOUDUPN-IANFPDNMSA-N 315.395 -0.024 0 40 DBAB CCCCn1c(N)c(N2CCC(C(N)=O)CC2)c(=O)[nH]c1=O 7004794 UQYOOYLSNMCHCX-UHFFFAOYSA-N 309.370 -0.379 0 40 DBAB CS(=O)(=O)N1CCN(Cn2nnc3ccccc3c2=O)CC1 28787299 ZAATXDSVACGPFW-UHFFFAOYSA-N 323.378 -0.674 0 40 DBAB Cn1ncc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c1C(N)=O 36610913 WTDDCBZDVCZMNA-KDDQHCCQSA-N 304.306 -0.020 0 40 DBAB NC(=O)C(NC(=O)COc1ccc(F)c(Cl)c1)C(N)=O 44389700 MFBRXSDJGHFUKF-UHFFFAOYSA-N 303.677 -0.687 0 40 DBAB Cn1cc(CN2CCn3c(CN4CCOCC4)nnc3C2)cn1 96058942 GOWZNRZAISLFFM-UHFFFAOYSA-N 317.397 -0.140 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1O 257218445 DDEYBFQSCKWTMN-GHMZBOCLSA-N 302.327 -0.440 0 40 DBAB COCC(=O)N1CC[C@](O)(CN2CCC(NC(C)=O)CC2)C1 257220329 DKKHCIKBEYMTGX-HNNXBMFYSA-N 313.398 -0.803 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)Cc3ccncc3)C[C@H]2O)CC1 257333925 YDRSMJVGUOGLIY-HUUCEWRRSA-N 304.394 -0.557 0 40 DBAB COCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O 514289153 WEMRJZNSDJIINM-GARJFASQSA-N 323.340 -0.599 0 40 DBAB biogenic,in-vitro CCCn1nc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)ccc1=O 44867700 MQZWPZBQACEGIY-CYBMUJFWSA-N 313.379 -0.040 0 40 DBAB Cn1c(=O)c2c(ncn2CC(=O)N2CCSCC2)n(C)c1=O 53802677 BDMULESAVORGIO-UHFFFAOYSA-N 323.378 -0.991 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 69658831 FKUBVGXYUNCGAN-VXGBXAGGSA-N 304.412 -0.664 0 40 DBAB CNC(=O)CN1CCN(C(=O)Nc2cccnc2OC)CC1 72318886 PFHYNWJIGXFFMD-UHFFFAOYSA-N 307.354 -0.014 0 40 DBAB COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccn(C)n1)C2 248119863 JSCGKMVJFCVEEH-JTQLQIEISA-N 313.379 -0.304 0 40 DBAB Cc1ccn(CCC(=O)N2CC[C@@](O)(CN3CCOCC3)C2)n1 257217019 CXDDHGUHAGTLMC-MRXNPFEDSA-N 322.409 -0.123 0 40 DBAB O=C1CO[C@H]2CN(Cc3ccnc(N4CCCC4)n3)C[C@@H]2N1 257284254 PBXMFSIUGOFGLH-STQMWFEESA-N 303.366 -0.224 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cnccn2)C1 257307037 SWYWOICHNKLERP-LLVKDONJSA-N 305.338 -0.857 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)O)cc1 3155666 YDNYEJZZJXFADP-SNVBAGLBSA-N 300.336 -0.008 0 40 DBAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1 20503793 IVQNNBUAHNOOPB-SOUVJXGZSA-N 311.426 -0.208 0 40 DBAB biogenic,in-vitro CC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 32704989 UWFRNWKGTTZPPC-UHFFFAOYSA-N 324.362 -0.291 0 40 DBAB COc1ncccc1C(=O)NCCN1CCN(C(C)=O)CC1 58487643 HYWNEIAIONLHJB-UHFFFAOYSA-N 306.366 -0.016 0 40 DBAB COC(=O)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)OC 76934069 CCKAUXJBOBDHLB-VXGBXAGGSA-N 308.334 -0.223 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1 89943332 DWJJXIFYPOTHRV-CYBMUJFWSA-N 322.409 -0.156 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccoc3)C2)C1=O 225385407 HTPVXNAPRIIVQP-NEPJUHHUSA-N 305.334 -0.732 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O 514289132 VOZJDLQQYWZABU-LPEHRKFASA-N 314.354 -0.605 0 40 DBAB biogenic,in-vitro CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C 529520293 PYRCOGCXIJRAIN-KUYXLPFXSA-N 305.396 -0.026 0 40 DBAB COc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c(OC)c1 585286224 VLSPRDWCJJCSGC-IUPBHXKESA-N 311.334 -0.198 0 40 DBAB O=C(/C=C/CN1CCOCC1)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 585291274 OIRWLHCPBBEJRM-OVKMHZHDSA-N 323.437 -0.021 0 40 DBAB COCCNC(=O)CN1[C@H]2CC[C@@H]1CC(O)(c1nccn1C)C2 19291438 WNYXBEJRKZYCQG-OCZCAGDBSA-N 322.409 -0.003 0 40 DBAB C[C@@H](NC(=O)Cn1cnnn1)c1ccc(S(N)(=O)=O)cc1 32971727 RFJXRTOLFCATMF-MRVPVSSYSA-N 310.339 -0.802 0 40 DBAB CN1N=C(C(=O)NCc2cccnc2-n2cncn2)CCC1=O 40535673 ULKYUPFTPKNILP-UHFFFAOYSA-N 313.321 -0.113 0 40 DBAB COC(=O)Cc1nnn(CC(=O)NCc2ccccc2F)n1 58342367 KCYMSASXMOWBFY-UHFFFAOYSA-N 307.285 -0.156 0 40 DBAB Cc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)nn1C 72256250 OZSCLGAOUYYVGJ-UHFFFAOYSA-N 314.411 -0.469 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1Cn1ccnc1 84613324 ZLNKQESJRBZJLK-LBPRGKRZSA-N 300.384 -0.076 0 40 DBAB CC(=O)N1CCO[C@@](C)(C(=O)NCCCN2CCCC2=O)C1 257337061 YRFIBTVVNRUGOJ-OAHLLOKOSA-N 311.382 -0.248 0 40 DBAB O=C(C[C@H]1CN(CC2(O)CCOCC2)C[C@@H]1O)N1CCCC1 585277666 OHVCGRATTTYPGO-KBPBESRZSA-N 312.410 -0.167 0 40 DBAB Cn1cnc(CN2CC[C@@H](n3ccc(O)nc3=O)[C@](C)(O)C2)c1 2037849962 WTGPSUUDGSEJSH-IUODEOHRSA-N 319.365 -0.120 0 40 DBAB COC(=O)c1ccc(OC[C@@H](O)CN(CCO)CCO)cc1 2329437 DGJAVMBYZVZEAL-ZDUSSCGKSA-N 313.350 -0.501 0 40 DBAB biogenic Cc1c(S(=O)(=O)N2CCCCC2)c(=O)n(C)c(=O)n1C 5055905 QWGDNOJRIMLCNF-UHFFFAOYSA-N 301.368 -0.433 0 40 DBAB CS(=O)(=O)N1CCCN(CC(=O)NCC(F)(F)F)CC1 24922733 XFDXCGWIGWTRIV-UHFFFAOYSA-N 317.333 -0.368 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)NCc2cccnc2-n2cncn2)C1 46096462 NFMBYYVRWSHKAG-LLVKDONJSA-N 315.337 -0.321 0 40 DBAB Cc1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)n(C)n1 65552563 QHQJUSSOVNLPJH-UHFFFAOYSA-N 300.384 -0.118 0 40 DBAB Cn1ncc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C(N)=O 248086923 WTDDCBZDVCZMNA-AKEJEFCPSA-N 304.306 -0.020 0 40 DBAB CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)CN)C2)ncn1 257243320 IGJUVEVYOKRPFE-CQSZACIVSA-N 308.386 -0.733 0 40 DBAB COCC(=O)N1CCn2cnc(COCC(=O)N(C)C)c2C1 2055713727 CSPDSZQOJYDBNL-UHFFFAOYSA-N 310.354 -0.524 0 40 DBAB CCc1nnc(NC(=O)CSc2nncc(=O)n2N)s1 12080824 BCUARTQGQCRZOL-UHFFFAOYSA-N 313.368 -0.503 0 40 DBAB O=C(O)[C@@H]1CCCN1C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100120039 RAPHDROTCZRLOT-SXTJYALSSA-N 318.329 -0.131 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 247934575 GUHJWKXNQBFADR-ZOWXZIJZSA-N 312.366 -0.312 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C)O[C@H](CO)[C@H](O)[C@@H]1O 248003816 FIERZJTVSJNKHH-GZBLMMOJSA-N 311.334 -0.682 0 40 DBAB Cc1cnc(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cn1 252492975 MYRJETUAPMUFSR-UHFFFAOYSA-N 322.350 -0.788 0 40 DBAB CNc1cc(N2CC[C@@](O)(CNC(=O)c3cnco3)C2)ncn1 257269900 MRWWLNIJBLOPQO-CQSZACIVSA-N 318.337 -0.123 0 40 DBAB Cc1nc(O)cc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n1 257299923 RSEPNIVUIBLHND-JTQLQIEISA-N 302.356 -0.330 0 40 DBAB C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCC=C(F)C1 271566726 AXOKWDAYEOURQY-MRVPVSSYSA-N 310.329 -0.204 0 40 DBAB O=C(NCC1(N2CCOCC2)CCC1)C(=O)Nc1ccon1 1775974758 ONPDZZIHFQYIKG-UHFFFAOYSA-N 308.338 -0.016 0 40 DBAB O=C(O)[C@@H]1CCCN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O 3985291 AJQUINMOGWOZIL-NSHDSACASA-N 317.301 -0.235 0 40 DBAB biogenic O=C1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCN1 7687252 AFCRUQMMDHDXFQ-UHFFFAOYSA-N 309.347 -0.308 0 40 DBAB COCCNC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 40159369 DBQLLRGVWZLVRY-LBPRGKRZSA-N 305.334 -0.088 0 40 DBAB O=C(O)[C@H]1CN(C(=O)c2sccc2-n2cnnn2)CCO1 49864887 QNXSYTBPAKHUQS-MRVPVSSYSA-N 309.307 -0.351 0 40 DBAB CC(C)N(CCCNC(=O)[C@H]1CCC(=O)N1)S(C)(=O)=O 60591913 NNTVNIRVKJNLCU-SNVBAGLBSA-N 305.400 -0.559 0 40 DBAB CCOC(=O)[C@H]1CCCN(CC(=O)NCCC(=O)OC)C1 66862876 KGBSFWNYTBWMLE-NSHDSACASA-N 300.355 -0.059 0 40 DBAB Cn1nccc1C(=O)N1CCN(CCS(C)(=O)=O)CC1 72256229 ZNVJIWJRQHPKFW-UHFFFAOYSA-N 300.384 -0.778 0 40 DBAB CN(C)C(=O)N1CC[C@@]2(C[C@@H](NS(C)(=O)=O)CCO2)C1 96107885 PKQNNEFRPOZKEH-CMPLNLGQSA-N 305.400 -0.159 0 40 DBAB CN(CC(=O)N1CC[C@@H](Oc2cnccn2)C1)S(C)(=O)=O 225794511 KFSIFMJLBXYYCG-SNVBAGLBSA-N 314.367 -0.652 0 40 DBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)Cn2cc(C)cn2)C1 257200225 ACMQKPQNIHUCTJ-ZDUSSCGKSA-N 321.381 -0.756 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCO[C@H](c3cnccn3)C2)c1 257280560 OLJOBOVQKLTTTM-NSHDSACASA-N 309.351 -0.028 0 40 DBAB CNC(=O)C[C@]1(OC)COCCN(C(=O)c2cc(C)on2)C1 585279769 OPHYOXVYOOKXAZ-CQSZACIVSA-N 311.338 -0.023 0 40 DBAB Cn1ccc(CC(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)n1 1565541961 AIQFRTPLWQGUQN-UHFFFAOYSA-N 312.395 -0.544 0 40 DBAB O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1 1776001561 DUISFSOCQODZTR-UHFFFAOYSA-N 312.127 -0.021 0 40 DBAB Cn1ncc2c(=O)n(CCC(=O)NC[C@@H]3CCOC3)cnc21 41939476 ASGGUPVYZAKKCY-JTQLQIEISA-N 305.338 -0.327 0 40 DBAB C[C@H]1C[C@H](N2CCN(c3ccc4nncn4n3)CC2)C(=O)O1 69895231 HIYOSGWWRKBDRV-QWRGUYRKSA-N 302.338 -0.050 0 40 DBAB CNC(=O)[C@@]1(C)CCCN(S(=O)(=O)c2cn(C)cn2)C1 72364501 MOAJNQNVBCTOEL-LBPRGKRZSA-N 300.384 -0.043 0 40 DBAB Cc1cc(CN2C[C@@H]3COC[C@]3(CNS(C)(=O)=O)C2)no1 96108342 JZXAJCOVGYJRFT-YPMHNXCESA-N 315.395 -0.019 0 40 DBAB Cn1ncc2c(N3CCC(C(=O)NCCO)CC3)ncnc21 97160061 VAXFJGZDJGEACW-UHFFFAOYSA-N 304.354 -0.312 0 40 DBAB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)O 218135059 HBZDPKUYDPEFAQ-NTZNESFSSA-N 314.315 -0.011 0 40 DBAB Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)c1 257295450 QYIFVTSGYWOPRV-NQBHXWOUSA-N 314.411 -0.314 0 40 DBAB Cc1c(S(=O)(=O)N[C@]2(CC(=O)O)CCOC2)cnn1C 567691534 ZBMSWEMEGNBSPB-NSHDSACASA-N 303.340 -0.359 0 40 DBAB Cn1cc(S(=O)(=O)N2CC(CN3C(=O)COC3=O)C2)cn1 575615840 IUYPOWUTQYSIMK-UHFFFAOYSA-N 314.323 -0.981 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@@H]2C1 1614928256 BHGSSMNJIKCQMX-QJPTWQEYSA-N 318.395 -0.858 0 40 DBAB CN1CCN(c2nc(NCCCO)c3cnn(C)c3n2)CC1 36353358 RIVXLTRNCBVMIJ-UHFFFAOYSA-N 305.386 -0.091 0 40 DBAB C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCCCNC2=O)C[C@@H](C)O1 40527142 JHXIUDXYNSHJMY-GMTAPVOTSA-N 305.400 -0.401 0 40 DBAB CNC(=O)NC(=O)CN1CCCC[C@@H]1CCNS(C)(=O)=O 53218259 HNTVBPWDJWMSRJ-SNVBAGLBSA-N 320.415 -0.764 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)Cn2c(=O)cnc3ccccc32)C1 53891534 LPBUABQTMJPVAD-SNVBAGLBSA-N 300.318 -0.270 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)CCn3ccnc3)C[C@H]2O)CC1 257241572 HYOXLCWZCJLXQH-ZIAGYGMSSA-N 307.398 -0.908 0 40 DBAB O=C(Nc1nc[nH]n1)C1CN(c2cc(-n3cncn3)ncn2)C1 575609510 MLBJXLHHWHQIOU-UHFFFAOYSA-N 312.297 -0.750 0 40 DBAB CN(C)CC(=O)N1CCNC[C@H](Cc2cc(N(C)C)ncn2)C1 72355056 NUBUUPATUHLILV-ZDUSSCGKSA-N 320.441 -0.305 0 40 DBAB CS(=O)(=O)N1C[C@H]2[C@H](CC(=O)N3CCCO3)COC[C@H]2C1 96065309 XMLSXPMIOVWAFQ-UTUOFQBUSA-N 318.395 -0.306 0 40 DBAB O=C1CO[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]2N1 96081558 NABJKNITXUCGDQ-WDEREUQCSA-N 300.311 -0.286 0 40 DBAB CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)COC)C2 96091119 QZVKMUZULIBSFW-OAHLLOKOSA-N 311.382 -0.438 0 40 DBAB CCc1nc(CN2CCN(CCS(C)(=O)=O)CC2)no1 96455913 TWTYMKNYLPRLQO-UHFFFAOYSA-N 302.400 -0.206 0 40 DBAB Cn1cc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)nn1 225619432 XHRJUNBXBNPANQ-UHFFFAOYSA-N 301.372 -0.784 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cscn2)C[C@H](C(N)=O)C1 257327994 XDSGGQQCIPCAPX-VIFPVBQESA-N 318.424 -0.678 0 40 DBAB Cc1cn(C)c([C@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1 257333665 YCMWYNXMHPVVGR-NSHDSACASA-N 314.411 -0.016 0 40 DBAB CN(C)c1nc(CNC(=O)c2cn(C)nn2)nc(N(C)C)n1 575603389 FRSRSDVNLBKCOO-UHFFFAOYSA-N 305.346 -0.938 0 40 DBAB CC(C)NC(=O)[C@@H](C)N1CCN(c2cc(=O)n(C)cn2)CC1 1888882242 GPWKUMXHAPQTDR-GFCCVEGCSA-N 307.398 -0.185 0 40 DBAB Cn1cc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cn1 2808171 UJOSWECLKVKTSG-LLVKDONJSA-N 300.384 -0.292 0 40 DBAB CCSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4791934 SXDRPWJMWHDCLL-YLJFRXORSA-N 312.351 -0.450 0 40 DBAB CC(=O)N1CCN(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 36684288 XLSNVXRDIDBBHH-STQMWFEESA-N 319.361 -0.372 0 40 DBAB NC(=O)C(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1)C(N)=O 45063643 WDMOURMSGNWULF-UHFFFAOYSA-N 321.724 -0.405 0 40 DBAB O=S1(=O)CC[C@@H](NCc2cnc(N3CCOCC3)nc2)C1 65459446 WJFXHUKYEICJNR-GFCCVEGCSA-N 312.395 -0.410 0 40 DBAB CNC(=O)[C@H]1CCCN1Cc1nc(CS(C)(=O)=O)no1 75646580 QSSRCIYUDDJZGR-MRVPVSSYSA-N 302.356 -0.675 0 40 DBAB O=C(Cn1cnc2sccc2c1=O)N1CCN(CCO)CC1 84618319 PYYXYHFTRGVZEQ-UHFFFAOYSA-N 322.390 -0.406 0 40 DBAB COC[C@H]1C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O 225507811 AUIPAVLUASQYET-MHWZDGSBSA-N 309.318 -0.098 0 40 DBAB biogenic,in-vitro C[C@@]1(O)CCN(C(=O)CCCN)C[C@H]1n1ccc(O)nc1=O 257219056 DFLPRYBGHHFHEN-QMTHXVAHSA-N 310.354 -0.788 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)c2ccccn2)c(=O)n(C)c1=O 3226084 GVXXZPUTQRNAIS-UHFFFAOYSA-N 318.289 -0.899 0 40 DBAB Cc1c(C)n2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc2n1C 12296405 UHCIHHIXQSSIJA-UHFFFAOYSA-N 305.294 -0.612 0 40 DBAB biogenic O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc2c(c1)NC(=O)CO2 40459883 YRQBRYCKIISCBP-MRVPVSSYSA-N 318.289 -0.056 0 40 DBAB COc1ccc([C@H](C)NC(=O)NC(C(N)=O)C(N)=O)cc1F 45615455 UBTXTHGMEOMDOW-LURJTMIESA-N 312.301 -0.466 0 40 DBAB Cn1ccnc1CNC(=O)[C@@H]1CN(c2ncccn2)CCO1 72352812 LGQANEODWAMEDO-NSHDSACASA-N 302.338 -0.268 0 40 DBAB C[C@H](O)CN1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1 75131250 AIIDWNRCIHEZIY-LBPRGKRZSA-N 321.377 -0.311 0 40 DBAB CC[C@@H]1CN(C(=O)CN2CCCNC2=O)C[C@H]1N1CCOCC1 89948591 UTKANVKNCZDFSN-ZIAGYGMSSA-N 324.425 -0.029 0 40 DBAB CC(C)CNC(=O)CN1CCN(S(=O)(=O)N(C)C)CC1 95948722 IWKFMOUNKGZGSP-UHFFFAOYSA-N 306.432 -0.817 0 40 DBAB CCN1C[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)OCC1=O 1565548019 WEHAHWDSGKTKIC-TWJWRFFLSA-N 324.377 -0.645 0 40 DBAB CSCC[C@@H]1NC(=O)N(CC(=O)N2CCO[C@@H](C)C2)C1=O 25808844 HPJYCGBSEJOSCH-UWVGGRQHSA-N 315.395 -0.093 0 40 DBAB COc1cc(C)nc(N2CCN(C(=O)Cn3cnnn3)CC2)n1 69740115 WMKSMYRWZFTQCK-UHFFFAOYSA-N 318.341 -0.871 0 40 DBAB COC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 71873482 CCKAUXJBOBDHLB-NEPJUHHUSA-N 308.334 -0.223 0 40 DBAB COC(=O)CCN(C[C@H]1CCCO1)C(=O)[C@@H]1COCCO1 71908083 VAUOQGNXWCFNLA-NEPJUHHUSA-N 301.339 -0.028 0 40 DBAB C[C@@](O)(CNC(=O)CCNC(=O)c1ccsc1)C(=O)O 90276266 KBOZLXXLIKFCAZ-GFCCVEGCSA-N 300.336 -0.180 0 40 DBAB CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CCN(C)C 96056483 VEMBARWTUKNOEH-VXGBXAGGSA-N 303.428 -0.037 0 40 DBAB CCc1nc(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)no1 96407671 ICLALDFBJFTGJB-MNOVXSKESA-N 314.411 -0.017 0 40 DBAB OC(Cn1cncn1)(Cn1cncn1)c1ccn(CCF)n1 256052744 OLYLXGJVXUNDPA-UHFFFAOYSA-N 306.305 -0.376 0 40 DBAB CC(=O)N1CCC(N2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)CC1 257244221 IKKQKVCUPAIKBT-ZIAGYGMSSA-N 321.381 -0.805 0 40 DBAB O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)[C@@H]1CCOC1 390831427 RUINNBZYMCBKDG-MNOVXSKESA-N 302.338 -0.144 0 40 DBAB Nc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 1676298 UZGJVXZBHAGASZ-SECBINFHSA-N 302.308 -0.135 0 40 DBAB NC(=O)c1ccccc1NC(=O)CCN1CCN(CCO)CC1 71297199 QXBBHAIQVNIHIP-UHFFFAOYSA-N 320.393 -0.276 0 40 DBAB O=C1CNC(=O)N1CCN[C@@H]1CCCN(c2cccnn2)C1 71859697 PMKJCXLQODYPSX-LLVKDONJSA-N 304.354 -0.413 0 40 DBAB Cc1nnnn1-c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 79478294 KMODCSOTJJIXDC-NSHDSACASA-N 321.362 -0.112 0 40 DBAB O=C(NCCn1ccc(-c2cnccn2)n1)c1ccc(=O)[nH]n1 244933095 CBAKTWDJIHRXSS-UHFFFAOYSA-N 311.305 -0.147 0 40 DBAB Cc1nn(C)c(F)c1S(=O)(=O)N1C[C@@H]2C(C(=O)O)[C@H]2C1 256052458 NKRRRYZVYPTAPV-BQBZGAKWSA-N 303.315 -0.181 0 40 DBAB CC(C)OC[C@@H]1CN(C(=O)CCn2ncn(C)c2=O)CCO1 556736561 FSZIRAACTJBXDR-LBPRGKRZSA-N 312.370 -0.376 0 40 DBAB CC(C)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 1615153441 FHDKLFFHPZGLKW-UWVGGRQHSA-N 307.354 -0.940 0 40 DBAB Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc12 1320046 FAGLTVBWEMHJRP-RZFFKMDDSA-N 308.286 -0.081 0 40 DBAB COc1ccc(F)cc1[C@H](C)NC(=O)NC(C(N)=O)C(N)=O 45440771 UWVQSOBZSMYCRA-LURJTMIESA-N 312.301 -0.466 0 40 DBAB NC(=O)C(NC(=O)c1csc(Cc2ccccc2)n1)C(N)=O 48135701 DKFNKOVIGUQLFN-UHFFFAOYSA-N 318.358 -0.197 0 40 DBAB CN1CCN(C)C2(CCN(C(=O)c3csnn3)CC2)C1=O 96077121 HHJWMHGFIGMSFO-UHFFFAOYSA-N 309.395 -0.083 0 40 DBAB O=C(O)[C@H]1CCCN1C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100120027 RAPHDROTCZRLOT-VKISENBKSA-N 318.329 -0.131 0 40 DBAB Cn1nc(C(=O)NCCCc2cnc3ncnn3c2)ccc1=O 225644185 SBQBINKUZDSZJJ-UHFFFAOYSA-N 313.321 -0.419 0 40 DBAB CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)Cn1ccnc1 257318215 VMZXAQZOMCKUNR-OAHLLOKOSA-N 316.365 -0.227 0 40 DBAB CNc1cncc([C@@H]2CCCN2C(=O)Cn2cc(CO)nn2)n1 257335340 YJTIALJXIRSGFN-LBPRGKRZSA-N 317.353 -0.034 0 40 DBAB COCC(=O)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1 575404762 OFFIXXQDMALTND-LBPRGKRZSA-N 308.338 -0.728 0 40 DBAB CCc1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)s1 575425321 XYWPMRXDDKLECZ-WDSKDSINSA-N 304.422 -0.039 0 40 DBAB CN1CCN(Cc2ccnc(N3CCCC3)n2)C[C@H](C(N)=O)C1 585178749 YPTYNEOTOMQWLX-CYBMUJFWSA-N 318.425 -0.074 0 40 DBAB Cc1nc(N2CC(N3C(=O)CNC3=O)C2)c2cnn(C)c2n1 1776009264 YYTJPZSIEGWQMJ-UHFFFAOYSA-N 301.310 -0.588 0 40 DBAB CC(NCCCN1CCOCC1)=C1C(=O)N(C)C(=O)N(C)C1=O 20289846 VKNPCDLVKPKMHJ-UHFFFAOYSA-N 324.381 -0.377 0 40 DBAB O=C(O)[C@@H]1CN(C(=O)c2sccc2-n2cnnn2)CCO1 43701749 QNXSYTBPAKHUQS-QMMMGPOBSA-N 309.307 -0.351 0 40 DBAB CC(C)CNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 45293364 LPMOPBDESMBAPD-SNVBAGLBSA-N 315.395 -0.076 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccnc(-n2cncn2)c1 54673471 IASIKWUZKVGFON-JTQLQIEISA-N 307.335 -0.421 0 40 DBAB CC[C@@H](C)N(C)CCNC(=O)Cn1cnc2c(cnn2C)c1=O 66126885 DRRYYLQLIINZEA-LLVKDONJSA-N 320.397 -0.024 0 40 DBAB C[C@H](C(N)=O)N1CCN(S(=O)(=O)c2ccn(C)c2)CC1 71795921 DYKPPJFGMNKUMS-SNVBAGLBSA-N 300.384 -0.795 0 40 DBAB CCN(CCC(=O)OC)C(=O)Cn1nc2ccccn2c1=O 71964081 ANYZVEBFYAVPFF-UHFFFAOYSA-N 306.322 -0.092 0 40 DBAB COC(=O)CNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72238046 HLLJDGXOKVTKEK-UONOGXRCSA-N 306.318 -0.126 0 40 DBAB Cn1cnnc1S(=O)(=O)C1CN(C(=O)c2ccncc2)C1 245070538 QODMCJXAQZASBU-UHFFFAOYSA-N 307.335 -0.492 0 40 DBAB CC(=O)c1cc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)n[nH]1 1565545489 HIIJKPCAMVRYSC-GZMMTYOYSA-N 319.321 -0.473 0 40 DBAB O=S(=O)(c1ccc(CCn2cnnn2)cc1)N1CCOCC1 4686510 GKZDXARKUQPMNW-UHFFFAOYSA-N 323.378 -0.063 0 40 DBAB CC1(C)O[C@H]2[C@@H](n3cnc4c(=O)[nH]cnc43)O[C@H](CO)[C@H]2O1 12402490 LIEKLUBCIPVWQD-PPSWKLDYSA-N 308.294 -0.471 0 40 DBAB CCCn1nnnc1COC(=O)c1ccc(=O)n(CCOC)n1 49592462 PAJFFMHGVJHXTK-UHFFFAOYSA-N 322.325 -0.357 0 40 DBAB CN(C)S(=O)(=O)c1ccc2nnc(SCC(N)=O)n2c1 95944735 VKMPNNQCVLSLNN-UHFFFAOYSA-N 315.380 -0.443 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccn3C)C[C@H]21 96054330 JJUKBTYRCHKQNQ-OLZOCXBDSA-N 306.366 -0.704 0 40 DBAB CN(C)C(=O)CN1CC[C@H]2CN(Cc3cnn(C)c3)C[C@@H]2C1=O 96054624 YEOPTJCXHUVXTD-KBPBESRZSA-N 319.409 -0.211 0 40 DBAB O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)c1cccc(-n2cnnn2)c1 107286194 MALGTKRYOJFOPD-GVXVVHGQSA-N 303.322 -0.476 0 40 DBAB Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257258873 KVVZCHBVLPPOPL-VXGBXAGGSA-N 314.411 -0.442 0 40 DBAB CC(=O)N1CCN(C(=O)c2ccn(C)n2)C[C@H]1C(=O)N(C)C 257329631 XKTUYUAELQGMRG-LBPRGKRZSA-N 307.354 -0.819 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccc(C)n2)C[C@H](C(N)=O)C1 257332197 XWFKAJGXMMHDNO-GFCCVEGCSA-N 304.350 -0.204 0 40 DBAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1nnnc1CCO 521394559 XSSOOOYMNXBHAE-ZJUUUORDSA-N 310.358 -0.388 0 40 DBAB CC[C@@H]1CN(C(=O)COC)[C@H](CO)[C@@H]1CN1CCOCC1 1772594994 NQAJTDWHQKVCPE-MGPQQGTHSA-N 300.399 -0.190 0 40 DBAB Cc1cc(=O)[nH]c2nnc(SCC(=O)N3CCOCC3)n12 4249850 YJIMLUAOYMMLNX-UHFFFAOYSA-N 309.351 -0.323 0 40 DBAB O=c1[nH]cnc(O)c1C(c1cccnc1)c1c(O)nc[nH]c1=O 8691865 XAUODVYPMWCWDM-UHFFFAOYSA-N 313.273 -0.160 0 40 DBAB Cc1cc(OCC(=O)N2CCC3(CC2)NC(=O)NC3=O)no1 21474096 WEUHFSOZPJBRHO-UHFFFAOYSA-N 308.294 -0.438 0 40 DBAB Cc1noc(C2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)n1 56131692 JNUYEMZYNIBHSL-VIFPVBQESA-N 307.310 -0.318 0 40 DBAB O=C(c1cnc2n1CCN([C@H]1CCOC1)C2)N1CCOCC1 96068884 LLBZNESFFOAHEK-LBPRGKRZSA-N 306.366 -0.040 0 40 DBAB CN1CCN(c2c(NCC(=O)N3CCCC3)c(=O)c2=O)CC1 101681409 JWAGLKNZZGKXAZ-UHFFFAOYSA-N 306.366 -0.931 0 40 DBAB CC(=O)N1CCN(C(=O)c2cncnc2C)C[C@@H]1C(=O)N(C)C 257269324 MPMLZXBOOKSRJS-CYBMUJFWSA-N 319.365 -0.454 0 40 DBAB CC(=O)N[C@H]1CCN(C(=O)CCn2ccccc2=O)CC[C@@H]1O 257322814 WHMZELUJGRKTJR-KBPBESRZSA-N 321.377 -0.274 0 40 DBAB CNC(=O)NC(=O)CCN1CCN(Cc2cc(C)no2)CC1 29967350 FDDZNJSNARHOKB-UHFFFAOYSA-N 309.370 -0.054 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(Cc2nnnn2C2CC2)C1 41622429 WDJSJPBFOFWQAO-SECBINFHSA-N 300.388 -0.478 0 40 DBAB CCCNC(=O)CN1CCN(c2cnc(C(N)=O)cn2)CC1 95941104 XBWATJBHSICUDJ-UHFFFAOYSA-N 306.370 -0.776 0 40 DBAB O=S1(=O)CC[C@H](N2CCC(NS(=O)(=O)C3CC3)CC2)C1 575414383 IBAAZYIFHORRQH-NSHDSACASA-N 322.452 -0.280 0 40 DBAB CC(C)N(C)CC(=O)N1C[C@@H]2CN(CCN(C)C)C(=O)[C@H]2C1 1565546180 WMODMEVEPXBURW-KBPBESRZSA-N 310.442 -0.195 0 40 DBAB CNC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2CO)cn1C 48864780 VNUUORPEMDNAQU-VIFPVBQESA-N 301.368 -0.470 0 40 DBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccnc(-n2cncn2)c1 53798499 FWNXYRCJUULJRB-JTQLQIEISA-N 321.362 -0.173 0 40 DBAB Cc1cc2n(n1)C[C@@H](CNC[C@H](O)CN1CCCC1=O)CN2 58299893 FOJZHNBITVYCQB-STQMWFEESA-N 307.398 -0.194 0 40 DBAB O=C(CN1CCc2ncnc(N3CCOCC3)c2C1)NC1CC1 65519928 HOSJUCVNYSLKAL-UHFFFAOYSA-N 317.393 -0.050 0 40 DBAB CCS(=O)(=O)CC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69966660 AKHSMIWPYGFRMA-LBPRGKRZSA-N 320.455 -0.028 0 40 DBAB Cn1cc(N2CC[C@H](N3C(=O)[C@H]4CCCN4C3=O)C2=O)cn1 253429543 DBWTUWJGURCDRK-MNOVXSKESA-N 303.322 -0.048 0 40 DBAB C[C@H]1OCCN[C@@H]1C(=O)NC[C@@H](N1CCNCC1)C(F)(F)F 262295769 PDCRGDGXEZNHJH-MXWKQRLJSA-N 324.347 -0.684 0 40 DBAB NC1=N[C@@]2(N=C(N3CCOCC3)N1)C(=O)Nc1ccccc12 19332728 PNKFEWKDZKZHEA-AWEZNQCLSA-N 300.322 -0.602 0 40 DBAB O=C(Cn1nnn(-c2cccs2)c1=O)NC[C@@H]1CCCO1 22516341 RFTUNLKGKFTTCB-VIFPVBQESA-N 309.351 -0.214 0 40 DBAB Cn1c(=O)n(CCC(N)=O)c(=O)c2ccc(C(F)(F)F)nc21 40501867 WOBYBCOYZHADDX-UHFFFAOYSA-N 316.239 -0.011 0 40 DBAB Cn1ncc2c(N3CCC[C@@H](NS(C)(=O)=O)C3)ncnc21 42108499 LVXWVYOKIJHMRS-SECBINFHSA-N 310.383 -0.119 0 40 DBAB COC[C@@H](C)NC(=O)CN1CCC[C@@H]1C(=O)N1CCOCC1 48276359 SXZBYGWDSUMPRW-CHWSQXEVSA-N 313.398 -0.539 0 40 DBAB O=C(c1cnccn1)N1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2C1 96053977 LPMIKDCJTDWVGQ-PHIMTYICSA-N 322.390 -0.027 0 40 DBAB CN(C)C(=S)/N=c1\sn(C)/c(=N/C(=S)N(C)C)n1C 104277196 XQFOEAJTMXMOMM-LBNSGORRSA-N 318.497 -0.081 0 40 DBAB O=C(Cn1cccn1)NC[C@]1(O)CCN(c2cnccn2)C1 257269253 MPFNABJDUTWWSZ-CQSZACIVSA-N 302.338 -0.569 0 40 DBAB O=C(O)Cn1cc(CNC(=O)c2cnn3c2CCCC3)nn1 262763895 GBKKTKDEHLGVSJ-UHFFFAOYSA-N 304.310 -0.175 0 40 DBAB CN(C)C(=O)[C@@H]1COC2(CN(C(=O)c3cnccn3)C2)CN1C 575404446 MJYOQFWOGGJNIK-LBPRGKRZSA-N 319.365 -0.910 0 40 DBAB CCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)NCCOC)CO2 575406316 NJTRLCBTVPUTDO-LBPRGKRZSA-N 313.398 -0.539 0 40 DBAB CNC(=O)C[C@@H]1CN(Cc2cnc(NC)nc2)CC[C@H]1OC 585275314 AJRUGWNSIXPZKM-CHWSQXEVSA-N 307.398 0.491 0 40 DBAB O=CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2cccc(F)c2)nn1 1549161066 JSYLFDAZRNPXML-BFHYXJOUSA-N 306.297 -0.042 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@H]2O1 57160 LCCLUOXEZAHUNS-GTBBIVDNSA-N 307.310 -0.182 0 40 DBAB NC(=O)CC1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1 47692875 WQRHCNGSAGCDLP-UHFFFAOYSA-N 308.342 -0.512 0 40 DBAB CN1C[C@H](NC(=O)Cc2ccc3c(c2)NC(=O)CO3)C[C@H]1CO 65381241 GLBAXWCHBKFKRM-NEPJUHHUSA-N 319.361 -0.259 0 40 DBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(C2CC2)CC1 71836718 JLESGOIXKOPRLJ-UHFFFAOYSA-N 306.366 -0.389 0 40 DBAB CNC(=O)NC(=O)[C@@H](C)N1CCN(CCOC(C)C)CC1 72309003 OAVCJWSIIBHSAW-GFCCVEGCSA-N 300.403 -0.127 0 40 DBAB O=C(c1ccccc1)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1 217343707 DRVYITMTGBQPDT-STQMWFEESA-N 313.375 -0.331 0 40 DBAB Cc1cc(O)nc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n1 257210466 BUSOZSHCACLDRA-SECBINFHSA-N 302.356 -0.330 0 40 DBAB CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1NCC[C@@H]1O)CC2 1565546913 BIJLADHQJGERCY-JSGCOSHPSA-N 309.410 -0.040 0 40 DBAB CC(C)n1c(N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 4811815 WAMNVZGJAUVZHM-UHFFFAOYSA-N 320.397 -0.234 0 40 DBAB COc1nc(N(C)C)nc(-n2cnc(SCC(N)=O)n2)n1 20723555 DLBCAJUMLQNSMV-UHFFFAOYSA-N 310.343 -0.896 0 40 DBAB COc1ccc(CNC(=O)C(=O)NCCN2CCOCC2)cc1 23972558 CMZNTUJIMFHKSV-UHFFFAOYSA-N 321.377 -0.240 0 40 DBAB O=C(NC[C@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(C2CC2)C1 44724532 VISZSUMEPJVCBT-ZJUUUORDSA-N 300.380 -0.452 0 40 DBAB CN(CC(=O)NCc1ccnc(-n2cccn2)c1)S(C)(=O)=O 48286246 ZCKVPZPCRWCLGS-UHFFFAOYSA-N 323.378 -0.225 0 40 DBAB CC(C)CNC(=O)N1C[C@H]2C[C@H]3[C@@](CNS3(=O)=O)(C1)O2 63528439 WYTCGHNHHSMZES-JFGNBEQYSA-N 303.384 -0.503 0 40 DBAB CN1CC[C@H](C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)CC1=O 78789241 FZNCBPNPXDOSOH-IHRRRGAJSA-N 309.410 -0.088 0 40 DBAB COCCn1nc(C(=O)N2C[C@@H](N(C)C)[C@H](C)C2)ccc1=O 78895446 KWFJZINSIUSYCE-DGCLKSJQSA-N 308.382 -0.088 0 40 DBAB CC[C@H]1CN(C(=O)CN2C(=O)N[C@]3(CCOC3)C2=O)CCO1 89949236 IYCBCFJPKKCCBK-HZMBPMFUSA-N 311.338 -0.665 0 40 DBAB COc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C1 225388868 ZQBBURORGRFNIW-WDEREUQCSA-N 320.349 -0.057 0 40 DBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C)O[C@H](CO)[C@H](O)[C@H]1O 248003812 FIERZJTVSJNKHH-CAEXGNQWSA-N 311.334 -0.682 0 40 DBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1cccc(C)c1 6234428 JFICXQDPVXZJIH-RMEBNNNOSA-N 311.334 -0.682 0 40 DBAB COC(=O)CNS(=O)(=O)c1ccc(OC)c(C(N)=O)c1 30332444 JHJSSYLKSGIUSR-UHFFFAOYSA-N 302.308 -0.755 0 40 DBAB CN1CCCN(C)CCN(CC(=O)O)CCCN(C)CC1 68604257 ZTOKYFMJUSULMF-UHFFFAOYSA-N 300.447 -0.038 0 40 DBAB C[C@H](NC(=O)CC1CCCC1)C(=O)NCCNS(C)(=O)=O 69323619 MAWJSGWJZYYKDU-JTQLQIEISA-N 319.427 -0.263 0 40 DBAB CS(=O)(=O)N1CCC(c2ncc(C(=O)O)c(=O)[nH]2)CC1 224968276 IRQONTKNLYVLLS-UHFFFAOYSA-N 301.324 -0.393 0 40 DBAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nccn2)cc1 238965382 YXDMCPGLEZQXBO-UHFFFAOYSA-N 323.378 -0.042 0 40 DBAB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)N2CCOCC2)[C@H]1O 514289015 MBTCNSZTWYDRKT-FRRDWIJNSA-N 301.387 -0.502 0 40 DBAB biogenic,in-vitro Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1 1776008553 LDKCWVAROPWUNH-UHFFFAOYSA-N 314.411 -0.047 0 40 DBAB Cn1c(=O)c2c(SCC(N)=O)nc(C3CC3)nc2n(C)c1=O 4139061 GTVAUTJHMSJEKR-UHFFFAOYSA-N 321.362 -0.518 0 40 DBAB Cn1cc(S(=O)(=O)NCCc2ccccc2)c(=O)n(C)c1=O 4337633 JWXWYKSHFOGANC-UHFFFAOYSA-N 323.374 -0.395 0 40 DBAB COc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1 32771348 GMNZJXQNRGHIHF-UHFFFAOYSA-N 322.408 -0.087 0 40 DBAB CCOC(=O)c1cnc(SCCC(=O)NC(N)=O)nc1N 32869548 ABKBKQRFQGIGRT-UHFFFAOYSA-N 313.339 -0.087 0 40 DBAB CCn1cnnc1CNC(=O)c1cnc2n(c1=O)CCS2 44942383 DTPVEEJGIOSCSA-UHFFFAOYSA-N 306.351 -0.110 0 40 DBAB COCCN(CC(=O)O)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 49606772 QTURHKPUBSBRJT-SNVBAGLBSA-N 322.383 -0.782 0 40 DBAB COC(=O)[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C1CC1 72305453 FUBCWWJEVDEDPW-MNOVXSKESA-N 318.395 -0.274 0 40 DBAB CN(C)c1ncccc1CNC(=O)c1cn(CC(N)=O)nn1 79549236 HDSNUYUREVRYAE-UHFFFAOYSA-N 303.326 -0.846 0 40 DBAB O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CC[C@@H](Oc2cccnn2)C1 225414766 UQRJVMPUQVVMND-MRVPVSSYSA-N 303.278 -0.853 0 40 DBAB CN1C(=O)[C@@]2(CCN(c3cncc(-n4cccn4)n3)C2)N=C1O 329224184 ZGJSOQMPMNXVBM-AWEZNQCLSA-N 313.321 -0.003 0 40 DBAB CN(C)c1ccc(S(=O)(=O)NC[C@H]2CNCCCO2)cn1 567717602 WNZJXODSOVJNRB-LLVKDONJSA-N 314.411 -0.196 0 40 DBAB Cc1cccc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)n1 643586281 UAZPNJHWXOIGNF-KFWWJZLASA-N 321.377 -0.732 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CCn3cncn3)C[C@@H]2C)CC1 76055584 KWOBKYKZDICYLO-ZFWWWQNUSA-N 306.414 -0.238 0 40 DBAB O=C(c1ccnnc1)N1C[C@H]2OCC(=O)N(CC3CC3)[C@@H]2C1 96081594 YHPJIQDYUHRSEM-CHWSQXEVSA-N 302.334 -0.062 0 40 DBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(Cc3cccnc3)C[C@@H]21 107252908 WJIKPRUJCULTGA-UONOGXRCSA-N 318.377 -0.419 0 40 DBAB CCc1nccn1CCC(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O 585287074 SKHFAWNVONOZSG-JMSVASOKSA-N 311.382 -0.026 0 40 DBAB NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2F)CCO1 72074382 JJRQRSFKESJDGD-NSHDSACASA-N 302.327 -0.158 0 40 DBAB Cc1noc([C@H]2COC[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]32)n1 96040745 ZWKRHZHYFOECOW-MXWKQRLJSA-N 316.383 -0.154 0 40 DBAB CNC(=O)c1cnn(CC2CCN([C@H]3COC[C@@H]3O)CC2)c1 257210756 BWAYFNQZFHFFDL-KBPBESRZSA-N 308.382 -0.286 0 40 DBAB Cc1cnc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cn1 257224038 FAAUYNILBPODNQ-MRVWCRGKSA-N 306.366 -0.261 0 40 DBAB CN(Cc1ccccc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 14187475 JNSSTUOPIDAWRB-UHFFFAOYSA-N 323.374 -0.095 0 40 DBAB O=C(NCCNc1cnccn1)NC[C@H]1CCS(=O)(=O)C1 45674915 CNQPDXUXFUEGRW-SNVBAGLBSA-N 313.383 -0.378 0 40 DBAB O=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12 63772487 WJFHBZYDHHWPRW-XPABHHOTSA-N 307.302 -0.574 0 40 DBAB Cc1cc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)n(C)n1 71818873 XYUSEDBJYBHIJV-JTQLQIEISA-N 300.384 -0.118 0 40 DBAB CN(Cc1nnc2n1CCC2)C(=O)CC[C@H]1NC(=O)NC1=O 97740540 REAXYJBKXFYTIQ-MRVPVSSYSA-N 306.326 -0.829 0 40 DBAB CN1C[C@H](C(=O)O)CN2CCN(C(=O)c3cccn3C)C[C@@H]2C1 248157189 VYEXVFQMOVOCFR-STQMWFEESA-N 320.393 -0.202 0 40 DBAB Cc1nc(N)cc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 257216224 CTPUQKBZRKRPOJ-LLVKDONJSA-N 324.366 -0.147 0 40 DBAB Cc1n[nH]c(C)c1CCC(=O)N1CCN(C)C[C@@H](C(N)=O)C1 257227022 FNHLFHVXMGGYTG-GFCCVEGCSA-N 307.398 -0.165 0 40 DBAB COc1ccc(C(=O)N[C@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1F 257324136 WNIARPBSUCJVNW-PWSUYJOCSA-N 323.324 -0.104 0 40 DBAB CCc1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2060993599 ITXCNKVQZBVDEM-BJJPWKGXSA-N 300.307 -0.867 0 40 DBAB C[C@H]1CN(C(=O)CN2C(=O)N[C@]3(CCSC3)C2=O)CCO1 29865880 WDJLEJBPNFDDDA-ZANVPECISA-N 313.379 -0.339 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CC(=O)NC3CC3)C[C@@H]2C)CC1 76055576 KOYBIILOYOVIEI-WFASDCNBSA-N 308.426 -0.251 0 40 DBAB CC(C)N1C(=O)N[C@]2(CCN(CC(=O)NCC3CC3)C2)C1=O 84597314 YDFCDSDMALEFBL-HNNXBMFYSA-N 308.382 -0.083 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cnc(C)cn2)C1 257209038 BOSXWZMYXVSEEE-GFCCVEGCSA-N 319.365 -0.548 0 40 DBAB CS(=O)(=O)N1CCN(Cc2nccs2)C[C@@H](C(N)=O)C1 257255233 KGQQLNNVIRQXBI-SECBINFHSA-N 318.424 -0.678 0 40 DBAB COCCNC(=O)CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 8745900 IYPCYKUUASDCOR-UHFFFAOYSA-N 311.338 -0.089 0 40 DBAB CN1CCC[C@@](O)(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)C1 41124050 NBDGYCMXRXNFEK-HOCLYGCPSA-N 311.426 -0.234 0 40 DBAB O=C(CS(=O)(=O)c1nnc2ccccn12)NC[C@H]1CCCO1 44948177 CLHBVNGLZBTLKT-SNVBAGLBSA-N 324.362 -0.202 0 40 DBAB CNS(=O)(=O)Cc1ccc(CNC(=O)N[C@@H](C)CO)cc1 44953937 JZVJOQRZYUMGGD-JTQLQIEISA-N 315.395 -0.084 0 40 DBAB CCN1CCC(NC(=O)CN2CCN(C[C@H](C)O)CC2)CC1 69848512 KYSARBGIQJXJIY-AWEZNQCLSA-N 312.458 -0.415 0 40 DBAB O=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(=O)[nH]c(=O)[nH]1 96124395 OSVCXJMOEROGRF-UHFFFAOYSA-N 321.318 -0.552 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2C[C@H]3C[C@H]2C(=O)O3)CC1 101453208 ZAMQLHJAVWUUEB-ZJUUUORDSA-N 302.352 -0.816 0 40 DBAB O=C(/C=C/c1ccncc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257240301 HSXXMADZQYRXHU-RIVGAVQESA-N 303.362 -0.001 0 40 DBAB CN1[C@@H]2CN(Cc3nccs3)C[C@@H]2OCCS1(=O)=O 1534639884 NWXBZTGVAZMUDP-ZJUUUORDSA-N 303.409 -0.012 0 40 DBAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O 42039230 CDHBGYQFTRBDPR-ZETCQYMHSA-N 313.741 -0.129 0 40 DBAB COc1ccnc(N2CCN(C(=O)c3nccnc3N)CC2)n1 47694097 MGFWZINUQBWHGX-UHFFFAOYSA-N 315.337 -0.180 0 40 DBAB Cc1ccc(C(=O)O)cc1NC(=O)C(=O)NCCNCCO 49545131 UFDBAMBXASIPKP-UHFFFAOYSA-N 309.322 -0.670 0 40 DBAB Cc1cnn(C[C@@H]2CN(C[C@H](O)CN3CCOCC3)CCO2)c1 69443432 NIQDNBJNCHHEEH-CVEARBPZSA-N 324.425 -0.415 0 40 DBAB Cn1cnc2c1c(=O)n(CC(=O)N1CCSCC1)c(=O)n2C 71813651 XFDFIFWKHJKDHG-UHFFFAOYSA-N 323.378 -0.991 0 40 DBAB CCOC(=O)Cn1c(=O)c2c(nc3n2CCCS3)n(C)c1=O 198079450 HVJFFWCUPVFZJG-UHFFFAOYSA-N 324.362 -0.044 0 40 DBAB NCCC(=O)N1C[C@@H](O)[C@H](Oc2ccc(CC(=O)O)cc2)C1 257219135 DFSUQCZGJIOJNH-CHWSQXEVSA-N 308.334 -0.387 0 40 DBAB COCCN1C(=O)CO[C@H]2CN(C(=O)c3cn(C)cn3)C[C@@H]21 257273288 NFZQMXLEUQWDGF-RYUDHWBXSA-N 308.338 -0.882 0 40 DBAB CNC(=O)[C@@H]1CN(CC(=O)N2CCCC2)CCN(C(C)=O)C1 257299852 RRXAHLPAMZUYOD-CYBMUJFWSA-N 310.398 -0.865 0 40 DBAB CCN1C[C@]2(COCCN(C(=O)[C@H]3[C@H]4COC[C@H]43)C2)OCC1=O 1565548018 WEHAHWDSGKTKIC-LMWOUKEDSA-N 324.377 -0.645 0 40 DBAB COC[C@H](O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 12187912 HLWOMSOPXYCOHT-MRVPVSSYSA-N 316.335 -0.697 0 40 DBAB COC(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 12933149 BRENNGHLNISPQI-UHFFFAOYSA-N 303.274 -0.038 0 40 DBAB CC(C)NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 26941803 VPTMKIZDQYRSIJ-VIFPVBQESA-N 301.368 -0.324 0 40 DBAB Cc1nn(-c2nnn(CC(N)=O)n2)c(C)c1Br 36559194 YDHNTNCIAGPPIX-UHFFFAOYSA-N 300.120 -0.277 0 40 DBAB C[C@@H](NC(=O)CN[C@](C)(C(N)=O)c1ccccc1)C(=O)N(C)C 101548459 GUAHHKDJRSULBL-BZNIZROVSA-N 320.393 -0.430 0 40 DBAB O=C(N[C@H]1C=CS(=O)(=O)C1)OCCOCCOCCO 217418742 UWEOFVLGINDIHW-JTQLQIEISA-N 309.340 -0.951 0 40 DBAB CN1CCN(C(=O)Cn2cnc3ccccc32)C[C@H](C(N)=O)C1 257275182 NOGOFBAOOPAQSY-GFCCVEGCSA-N 315.377 -0.088 0 40 DBAB O=C1C=C(Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)CN1 524735219 HGUQHUNWKLNYHI-UHFFFAOYSA-N 300.318 -0.316 0 40 DBAB CCN1CCNC(=O)C12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565543547 YYDOZOJCTARXKM-ITGUQSILSA-N 307.394 -0.308 0 40 DBAB CC(C)N(C)CC(=O)N1CCOC[C@@]2(CN(C)C(=O)CO2)C1 1614940014 BBODBDLIGMNXCH-OAHLLOKOSA-N 313.398 -0.587 0 40 DBAB Cn1nccc1CCC(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1 1848356281 NPMPXJOWLOXRCD-STQMWFEESA-N 306.366 -0.141 0 40 DBAB CNS(=O)(=O)c1cccc(C(=O)OCCNC(C)=O)c1 8328241 WGZYLBLXHMVCHM-UHFFFAOYSA-N 300.336 -0.112 0 40 DBAB Cc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1 11192063 WTYZTTRBGBBCDI-UHFFFAOYSA-N 313.368 -0.449 0 40 DBAB Cn1nc(N2CCN(Cc3ccncc3)CC2)c(=O)n(C)c1=O 58176713 MJTBGASZQKJMBB-UHFFFAOYSA-N 316.365 -0.804 0 40 DBAB NC(=O)CN1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CC1 72276035 OGLOOHRBRYHMTN-LBPRGKRZSA-N 320.397 -0.955 0 40 DBAB CNC(=O)[C@H]1CCCN1C(=O)CN[C@H]1CCc2nc(C)nn2C1 75133382 DINAGVHIPWOVMA-NWDGAFQWSA-N 320.397 -0.772 0 40 DBAB O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1ccncn1 257260484 LDAXCGQANJRANV-MRVWCRGKSA-N 306.366 -0.179 0 40 DBAB Cc1c(S(=O)(=O)N2CCC[C@@H](C)C2)c(=O)n(C)c(=O)n1C 5055931 CPBMBMADBWKOAN-SECBINFHSA-N 315.395 -0.187 0 40 DBAB CCOC(=O)N1CCN(C(=O)CSc2n[nH]c(N)n2)CC1 5472799 CJZWZXALPNNRAS-UHFFFAOYSA-N 314.371 -0.220 0 40 DBAB CNS(=O)(=O)c1cc(C(=O)N2CCO[C@@H](C)C2)n(C)c1 25876589 ZLQSVDUJZHPEBJ-VIFPVBQESA-N 301.368 -0.206 0 40 DBAB CCNC(=O)CN1CCN(CC(=O)NC[C@H]2CCCO2)CC1 36394344 CXIAOFRJMVDZCP-CYBMUJFWSA-N 312.414 -0.965 0 40 DBAB Cn1ccc(NC(=O)Cn2nnn(-c3cccs3)c2=O)n1 44892984 KLFDHLCVAYQBDT-UHFFFAOYSA-N 305.323 -0.137 0 40 DBAB CN(CC(=O)N1CCCC1)Cc1nc2c(cnn2C)c(=O)[nH]1 52826769 BVQDJSLZKYKUQD-UHFFFAOYSA-N 304.354 -0.289 0 40 DBAB Cc1nc2n(c1C)CCN(Cc1cc(=O)n(C)c(=O)n1C)C2 65474127 FRPDBGQLKDWPNF-UHFFFAOYSA-N 303.366 -0.087 0 40 DBAB CN(C)c1cncc(O[C@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C2)n1 225397999 FHIHGEKFYDPQOC-QWRGUYRKSA-N 319.365 -0.199 0 40 DBAB CCN(CC)S(=O)(=O)N1CCN(C)C[C@@H](C(=O)NC)C1 257327320 XAXXKHPREZYBEK-LLVKDONJSA-N 306.432 -0.817 0 40 DBAB CC(C)(NC(=O)Cn1nnnc1-c1ccsc1)c1nn[nH]n1 516971938 OOVNFIIKPLRJHA-UHFFFAOYSA-N 319.354 -0.034 0 40 DBAB CCN1CCN(C(=O)NC[C@](C)(COC)OC)C(=O)C1=O 575613086 PJLFDKHGWQLOBB-CYBMUJFWSA-N 301.343 -0.562 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(C(=O)O)c(O)c1 1603961 CSMIMYLGRREXAC-UHFFFAOYSA-N 305.246 -0.421 0 40 DBAB in-vitro Cn1ccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)n1 21469563 XTKHRBHXEVKMMU-UHFFFAOYSA-N 301.310 -0.108 0 40 DBAB C[C@H](NS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1)C(N)=O 57086071 UGDLHEBYSZFTLZ-LURJTMIESA-N 324.355 -0.619 0 40 DBAB CS(=O)(=O)NC1CCN(C(=O)NC[C@@H]2CCCO2)CC1 65440288 GDEVNXYQDRJYSX-NSHDSACASA-N 305.400 -0.111 0 40 DBAB COC(=O)C1=C[C@H]2OC(C)=N[C@H]2[C@H]([C@H](O)[C@H]2COC(=O)O2)O1 96031447 VVUQVULHYQDYJZ-NENRSDFPSA-N 313.262 -0.476 0 40 DBAB in-vitro O=C(Cn1cncn1)NCCn1c(=O)[nH]c2ccsc2c1=O 225805999 SKSXCHCVQOCDAM-UHFFFAOYSA-N 320.334 -0.841 0 40 DBAB O=C(O)CC[C@H](NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O 247451119 ZXTLNMAEGGXBMW-MVBDTIADSA-N 311.290 -0.057 0 40 DBAB Cc1nonc1CC(=O)NC[C@]1(O)CCN(c2cnccn2)C1 257239457 HPICBFCUTYGZEA-CQSZACIVSA-N 318.337 -0.532 0 40 DBAB CCc1nccn1CC(=O)N1CCN(C(C)=O)C[C@@H](C(N)=O)C1 257271275 MXPZXDABUXTWLM-GFCCVEGCSA-N 321.381 -0.762 0 40 DBAB O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1ccsn1 295717056 DCNRHIHICXDSON-NSHDSACASA-N 324.406 -0.194 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2 2055713569 IGSXIGHDBJGFAR-LLVKDONJSA-N 306.366 -0.210 0 40 DBAB CN1CCN(CC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1 20939259 JKIBRFSPMBCKRC-UHFFFAOYSA-N 320.393 -0.189 0 40 DBAB O=C(NC[C@@H](O)CN1CCOCC1)C(=O)Nc1cccc(O)c1 44901225 QHOBIUNAQMHMDC-CYBMUJFWSA-N 323.349 -0.860 0 40 DBAB CC(=O)N1CCC(NS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 48303893 AVBBWEURNDRMHS-QWRGUYRKSA-N 319.427 -0.059 0 40 DBAB Cc1nc2c(N(C)[C@H]3CCS(=O)(=O)C3)nc(N)nc2n1C 57279187 FMKNIFFFKRVRPV-QMMMGPOBSA-N 310.383 -0.123 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)NCCCN2CCCC2)CC1 65439947 DDTNUAMVCZFJGP-UHFFFAOYSA-N 318.443 -0.241 0 40 DBAB O=C(Cn1cnnn1)N[C@@H](Cc1ccccc1)C(=O)NC1CC1 69352012 KSWZFYXWTKTHNK-ZDUSSCGKSA-N 314.349 -0.321 0 40 DBAB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NC1CC1 80332883 PQRBTLBUESMUTI-LLVKDONJSA-N 318.381 -0.025 0 40 DBAB CC(=O)N1CCN(C(=O)c2cn(C)nc2C)C[C@@H]1C(=O)N(C)C 257238893 HMZKQIIPODWOKH-CYBMUJFWSA-N 321.381 -0.510 0 40 DBAB Cc1cn([C@@H]2CN(Cc3cnn(C)c3)C[C@H]2O)c(=O)nc1O 643912782 BJEITEJLWFXKFH-VXGBXAGGSA-N 305.338 -0.591 0 40 DBAB O=C1C[C@@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@@H]1O2 98339 ZNMYEXIBTAYDLI-ZDSQKVDBSA-N 309.299 -0.086 0 40 DBAB CC1=C(C)[C@@H]2[C@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@H]3[C@H]1[C@H]1C(=O)NC(=O)[C@@H]12 5757519 IEZZDHSXRYIFCZ-HGERKYINSA-N 300.314 -0.394 0 40 DBAB O=C(NCCO)C(=O)Nc1ccccc1C(=O)N1CCOCC1 9303357 YYDIRDOAVKCEOA-UHFFFAOYSA-N 321.333 -0.794 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@H](O)c1ccccc1 13810835 LQCBLYNQRZMOJU-VIFPVBQESA-N 316.321 -0.558 0 40 DBAB O=C(CN1CCCC1=O)NCc1ccc(-n2cncn2)nc1 44941650 GYIGEBNWRARGMN-UHFFFAOYSA-N 300.322 -0.099 0 40 DBAB C[C@@]1(C(=O)O)CCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C1 62913524 DCZDTUDCDWVTAX-BXKDBHETSA-N 304.368 -0.266 0 40 DBAB O=C(O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O 105672351 JYYJRIRIRWDDJI-SECBINFHSA-N 315.303 -0.172 0 40 DBAB CC(C)CNc1nc(=O)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH]1 226892929 JPFWZGMCLBMEAU-BBBLOLIVSA-N 323.353 -0.172 0 40 DBAB NC(=O)[C@@H]1CNCCN1C(=O)CCn1ncc2ccccc21 257205394 AYVASYPSDMTQKE-ZDUSSCGKSA-N 301.350 -0.288 0 40 DBAB CC(=O)NCCNC(=O)[C@@H]1CN(c2ccc(F)cc2)CCN1 257240699 HUSWATQOZJBYOO-AWEZNQCLSA-N 308.357 -0.144 0 40 DBAB CN(C)c1nc(N)nc(CN2C(=O)N[C@@]3(CCSC3)C2=O)n1 32769222 GQAGVGAUIXSRPX-GFCCVEGCSA-N 323.382 -0.553 0 40 DBAB COCCn1cc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cn1 42869926 KDBVTOIHQVGGAW-VIFPVBQESA-N 302.356 -0.162 0 40 DBAB CN(C)c1ncnc2c1CN(C[C@H](O)CN1CCOCC1)CC2 65523363 ZULQKMRBSHOROM-CYBMUJFWSA-N 321.425 -0.406 0 40 DBAB O=C(c1cnccn1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1 67897476 MOHPNHKTWQFCMS-OLZOCXBDSA-N 302.334 -0.062 0 40 DBAB biogenic,in-vitro CC(=O)NC[C@]1(O)CCN(C(=O)c2cccnc2C)C[C@H]1O 257335641 YLDNSORVHPRUAV-UKRRQHHQSA-N 307.350 -0.536 0 40 DBAB Cc1nnc2ccc(N3CC(N(C)C(=O)c4nc[nH]n4)C3)nn12 585606545 AFUKEVICXQHRBE-UHFFFAOYSA-N 313.325 -0.488 0 40 DBAB Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCc2cncnc2)[C@H]2CO[C@@H]1O2 1534640235 XVAHTERNXRVCEX-ARILJUKYSA-N 317.349 -0.203 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@H](C(=O)N1CCOCC1)C2 2055713545 CNGNASJKRQKJKS-NSHDSACASA-N 322.365 -0.974 0 40 DBAB Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4830570 WUHZZVWKGCJQHU-IZCITBFLSA-N 300.702 -0.722 0 40 DBAB CC(=O)Nc1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1 29696726 NXMIVEMWFAIMOD-ZDUSSCGKSA-N 307.350 -0.184 0 40 DBAB O=C1CNC(=O)N1CCN[C@H]1CCCN(c2cccnn2)C1 71859696 PMKJCXLQODYPSX-NSHDSACASA-N 304.354 -0.413 0 40 DBAB CCNC(=O)c1cccc(NC(=O)CN2C[C@@H](O)C[C@@H]2CO)c1 95446854 BTCGBNNGBLUNEB-KGLIPLIRSA-N 321.377 -0.198 0 40 DBAB CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnccn1)CCO2 96100636 CVWBADKRENMPTE-OAHLLOKOSA-N 320.349 -0.434 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3COC[C@]3(CNC(=O)C3CC3)C2)n1 585108304 WVGPPFDKMCQNLI-ABAIWWIYSA-N 319.365 -0.570 0 40 DBAB CC(C)NC(=O)[C@@H]1CN(C(=O)C2CC(O)C2)Cc2ncnn2C1 1565549681 ZGZJDNAIRMLEOA-MOENNCHZSA-N 321.381 -0.468 0 40 DBAB CC(C)N(C)CC(=O)N1C[C@H]2ON=C(C(=O)NC3CC3)[C@H]2C1 1565552600 OOXVKTBBXSLCJY-NWDGAFQWSA-N 308.382 -0.182 0 40 DBAB NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCO)cc1 2207727 XYKAMGYPHVKQMM-UHFFFAOYSA-N 315.351 -0.839 0 40 DBAB Nc1nonc1OCCOCCOCCOc1nonc1N 3151924 XHVIRUFUVSKRIB-UHFFFAOYSA-N 316.274 -0.892 0 40 DBAB O=S1(=O)C[C@@H](O)[C@H](N2CCN(Cc3ccccn3)CC2)C1 32865557 DHAOFMCUBKIZJY-ZIAGYGMSSA-N 311.407 -0.643 0 40 DBAB CN(CC(=O)NCCc1ccccn1)[C@@H]1CCS(=O)(=O)C1 45568772 GFABKWNEGIRVRD-CYBMUJFWSA-N 311.407 -0.141 0 40 DBAB Cc1noc(C)c1CN1CCN(CC(=O)N2CCNC2=O)CC1 71836923 OMOPBHPDXXYLOZ-UHFFFAOYSA-N 321.381 -0.039 0 40 DBAB Cc1csc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n1 175564127 IVDVMXXTCMNJSU-UHFFFAOYSA-N 316.364 -0.350 0 40 DBAB Cn1nccc1/C=C/C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 585289610 KRGNEYICKZGKPX-FLPWRXSNSA-N 320.393 -0.226 0 40 DBAB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O1 4822016 XHZOUHXBGRSPRW-NNXMZFEESA-N 307.310 -0.182 0 40 DBAB C[C@H](CN1CCOCC1)NC(=O)Cn1nc2ccccn2c1=O 46885202 DGTWHFCKTZATGG-GFCCVEGCSA-N 319.365 -0.667 0 40 DBAB C/C=C/C=C/C(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1 49218750 ABOMVIRMIAIVPF-JWVODRKRSA-N 300.380 -0.072 0 40 DBAB CN(C)C(=O)CN(CC(=O)NC(=O)NC1CC1)CC(F)(F)F 58157590 OAKNRKAGEPVNGT-UHFFFAOYSA-N 324.303 -0.073 0 40 DBAB CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1 67897530 FJLOOXHATNMIJI-NEPJUHHUSA-N 311.363 -0.547 0 40 DBAB biogenic,in-vitro Cc1nc2n(n1)C[C@H](NCCN1C(=O)NC(C)(C)C1=O)CC2 72268012 UGADAXZXTSSIAF-SNVBAGLBSA-N 306.370 -0.179 0 40 DBAB CCOC(=O)C1=C(CN2CCC(CC(N)=O)CC2)NC(=O)NC1 96307237 SRRZTOWZARENQM-UHFFFAOYSA-N 324.381 -0.296 0 40 DBAB Cc1sc(=O)n(CCC(=O)N[C@@H]2CCC(=O)NC2=O)c1C 333334941 ZFPQYECRMOBNJJ-SECBINFHSA-N 311.363 -0.162 0 40 DBAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)NCCO 408551840 JHALCLVDHRIDFL-JTQLQIEISA-N 316.379 -0.221 0 40 DBAB CN(CCCC(=O)O)C(=O)c1cc(S(N)(=O)=O)cn1C 36970786 HLMTZNCQEDXPJQ-UHFFFAOYSA-N 303.340 -0.391 0 40 DBAB in-vitro CCN1CCC[C@@](O)(CN2CCN(S(C)(=O)=O)CC2)C1 41124093 VAICZZDSYVPUHW-ZDUSSCGKSA-N 305.444 -0.590 0 40 DBAB NC(=O)C(NC(=O)Cc1coc(-c2ccccc2)n1)C(N)=O 42789298 UOGWCEZFOYUPMR-UHFFFAOYSA-N 302.290 -0.661 0 40 DBAB Cc1ccc(C(=O)O)cc1NC(=O)C(=O)NCCOCCO 49546605 RKNLTQUBOXYECN-UHFFFAOYSA-N 310.306 -0.243 0 40 DBAB O=C1CN([C@H]2CC(=O)N(CCc3ccccc3F)C2=O)CCN1 69566766 RCRIZBOTOMLGAB-ZDUSSCGKSA-N 319.336 -0.073 0 40 DBAB CC(=O)N1CCN(C(=O)Cc2ccccc2F)[C@@H](C(N)=O)C1 72350941 MDDNPJUAOIFJTR-CYBMUJFWSA-N 307.325 -0.087 0 40 DBAB CCCc1cc(C(=O)N2CCN(S(N)(=O)=O)CC2)[nH]n1 102165755 JJJCJWASLPCZRL-UHFFFAOYSA-N 301.372 -0.677 0 40 DBAB CC(=O)N1CC2(CN(Cc3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1 514289746 OHYHLPOVEKPVQF-JKSUJKDBSA-N 316.405 -0.067 0 40 DBAB biogenic,in-vitro CCC(=O)N1Cc2ccnn2CC[C@H]1CNS(C)(=O)=O 585096937 FVCQTOYTBGPFTF-JTQLQIEISA-N 300.384 -0.057 0 40 DBAB NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 5689080 HYDMRRRCBXTPSB-UHFFFAOYSA-N 317.392 -0.320 0 40 DBAB COCCCNC(=O)[C@@H](CC(N)=O)NC(=O)OCC(C)C 6159659 LNEXBKWEZZMVJU-SNVBAGLBSA-N 303.359 -0.235 0 40 DBAB O=C(NCCN1CCOCC1)C1(n2cnnn2)CCCCC1 79494715 FFZSUVRBAGHFPJ-UHFFFAOYSA-N 308.386 -0.219 0 40 DBAB CNC(=O)CO[C@@H]1CO[C@@]2(CCN(C(=O)c3ccn(C)n3)C2)C1 96072327 HEESZAYWRBUHSD-NHYWBVRUSA-N 322.365 -0.444 0 40 DBAB O=C(O)CCC(=O)N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O 257302765 SEGMSARPCRMPQM-LALPHHSUSA-N 314.382 -0.028 0 40 DBAB COC(=O)CNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72238048 HLLJDGXOKVTKEK-KBPBESRZSA-N 306.318 -0.126 0 40 DBAB C[C@H](O)CNC(=O)NC[C@H]([C@@H]1CCOC1)N1CCOCC1 89900981 YABXRZCTWSSBOM-YNEHKIRRSA-N 301.387 -0.596 0 40 DBAB Cc1noc([C@H]2CCCN(CC(=O)N3CCNC(=O)C3)C2)n1 95954601 OBBQVTCVBKHMHV-NSHDSACASA-N 307.354 -0.484 0 40 DBAB CN(Cc1nnc2n1CCC2)C(=O)CC[C@@H]1NC(=O)NC1=O 97740543 REAXYJBKXFYTIQ-QMMMGPOBSA-N 306.326 -0.829 0 40 DBAB O=C(N[C@@H]1CCCN(c2ncccn2)C1)[C@H]1CCS(=O)(=O)C1 106099767 OPRSHNUQEXSKFA-NWDGAFQWSA-N 324.406 -0.004 0 40 DBAB O=C(Nc1ncn[nH]1)C1CN(c2cc(-n3cccn3)ncn2)C1 245020850 MKESEOAHOFNCMY-UHFFFAOYSA-N 311.309 -0.145 0 40 DBAB Cc1cnn(CC(=O)N2CC[C@@](O)(CN3CCOCC3)C2)c1 257301241 RXPMCPRKVAAFTR-OAHLLOKOSA-N 308.382 -0.513 0 40 DBAB COC[C@@]1(CC(N)=O)CN(C(=O)CCn2nccc2C)CCO1 585278925 WWKJYVGDZUYMKP-OAHLLOKOSA-N 324.381 -0.299 0 40 DBAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)Cn1ccccc1=O 585279443 ZFLUNYHTDIVSEG-MRXNPFEDSA-N 321.377 -0.008 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(C[C@H]4CCCO4)[C@H]3C2)n1 1565546188 VHFLUPRHEZNQFZ-AGIUHOORSA-N 321.381 -0.481 0 40 DBAB Cn1c(=O)c2c(nc(Br)n2CC(=O)O)n(C)c1=O 339552 CEGJNXSAKUJVPT-UHFFFAOYSA-N 317.099 -0.719 0 40 DBAB biogenic,in-vitro CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O 4963092 KQNMPWKRWUZIHC-WDHZHIADSA-N 313.339 -0.663 0 40 DBAB CN(Cc1nc(N)nc(N)n1)S(=O)(=O)c1cccs1 15552414 YXEITPUYSSNVKZ-UHFFFAOYSA-N 300.369 -0.082 0 40 DBAB COCCN[C@@H]1[C@@H](O)[C@H](NCc2ccccc2)[C@H]2CO[C@@H]1O2 20463784 KTRIJBHKQFSWJE-DGXTUMSLSA-N 308.378 -0.135 0 40 DBAB biogenic,in-vitro COCCNC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1 40286681 VPYUZKGBBNGFKF-UHFFFAOYSA-N 304.310 -0.328 0 40 DBAB NC(=O)[C@@H]1CCN(C(=O)CCn2nnc3ccccc3c2=O)C1 41131581 IOUNUMACVDJGTA-SNVBAGLBSA-N 315.333 -0.485 0 40 DBAB CN(C)C(=O)Cc1nc(CN2CCN(CCO)CC2)cs1 50103450 YVJFFKYBOLSSRF-UHFFFAOYSA-N 312.439 -0.116 0 40 DBAB CNC(=O)CN1CCC(NC(=O)c2ccc(=O)n(C)c2)CC1 95954261 BSKVPBPXNGDTHV-UHFFFAOYSA-N 306.366 -0.675 0 40 DBAB CCOCC(=O)NC[C@H]1Cn2nnc(-c3cnn(C)c3)c2CO1 96199182 BXJFXODHBGANLV-NSHDSACASA-N 320.353 -0.270 0 40 DBAB C[C@H](O)CN1CCN(C[C@H](O)CN2C[C@@H](C)O[C@H](C)C2)CC1 106869211 CYZCTXFFPOVFLI-JJXSEGSLSA-N 315.458 -0.545 0 40 DBAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCCO)c2ccccc21 9341289 DOGKAVPCFWMCNK-LBPRGKRZSA-N 305.334 -0.291 0 40 DBAB C[C@@H](C(=O)N[C@H]1CCCN(c2ncccn2)C1)S(C)(=O)=O 40553779 UEGGCGZLSQBNTB-QWRGUYRKSA-N 312.395 -0.005 0 40 DBAB O=C(Cn1nnc2ccccc21)NC[C@@H]1CCS(=O)(=O)C1 44723856 BQBJSBRTERDYEI-JTQLQIEISA-N 308.363 -0.018 0 40 DBAB NC(=O)C(NC(=O)N1CCC[C@@H]1Cc1ccccc1)C(N)=O 45440512 JJRCXVPMECJJRZ-LLVKDONJSA-N 304.350 -0.258 0 40 DBAB O=C1CC[C@H](C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)N1 48345304 GLICFWKBLIUUCV-UPJWGTAASA-N 311.382 -0.882 0 40 DBAB O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)NC1CC1 72348074 IOXNUQQATUMYBN-UHFFFAOYSA-N 324.344 -0.107 0 40 DBAB CCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cccn1)CO2 2332242979 APKQITALVRHSGP-NSHDSACASA-N 313.379 -0.312 0 40 DBAB CCC(CC)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3249147 ITHQQSKYFAYWFI-UHFFFAOYSA-N 311.338 -0.172 0 40 DBAB NC(=O)CN1C(=O)/C(=C2\N=C(S)NC2=O)c2ccccc21 26532669 FEHLONCLUBUHQV-KTKRTIGZSA-N 302.315 -0.355 0 40 DBAB O=C(CCC(=O)N1CCNC(=O)C1)N=c1[nH]c2ccccc2[nH]1 40283173 LJLXMKNSXSCFER-UHFFFAOYSA-N 315.333 -0.338 0 40 DBAB O=C1NC(=O)[C@H](CC(=O)N2CCN(c3nccs3)CC2)N1 42848725 RKNZIVXLEYQCRC-QMMMGPOBSA-N 309.351 -0.610 0 40 DBAB CC(C)CN1CC2(C1)CN(S(C)(=O)=O)C[C@@H]1COCCN12 604382340 OROVGBKMEOTBDJ-CYBMUJFWSA-N 317.455 -0.327 0 40 DBAB biogenic,in-vitro NC(=O)CC[C@@H](NC(=O)CNC(=O)Nc1ccccc1)C(=O)O 5947370 ACNRMHXPWHGXLM-SNVBAGLBSA-N 322.321 -0.357 0 40 DBAB Cn1ccnc1N1CCN(CC(=O)NC[C@H]2CCCO2)CC1 13694363 RWIHRIAYEGAKQL-CYBMUJFWSA-N 307.398 -0.163 0 40 DBAB C[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)c1nncn1C 65437140 KTJOTLHYBLEAFH-DTWKUNHWSA-N 301.372 -0.390 0 40 DBAB CCN1CCC(NC(=O)CN[C@@H]2CCc3ncnn3C2)CC1 78783560 IMSZTIWPILQAML-CYBMUJFWSA-N 306.414 -0.217 0 40 DBAB Cc1cc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)no1 225795342 SSVUSZRVGRTDIY-UHFFFAOYSA-N 315.289 -0.189 0 40 DBAB Cc1nc2ccc(N(C)C[C@@H](O)CN3CCOCC3)nn2n1 252505125 VOVDEOLTPHWJCZ-GFCCVEGCSA-N 306.370 -0.438 0 40 DBAB CC(=O)N1CCC(O)(CN(C)[C@@]2(C)CCS(=O)(=O)C2)CC1 585285349 XRYKGSRKTVQTAI-ZDUSSCGKSA-N 318.439 -0.131 0 40 DBAB O=C(Cn1cnnn1)OCC(=O)c1ccc2c(c1)OCCO2 7036390 XDMWXDISRAYWEZ-UHFFFAOYSA-N 304.262 -0.130 0 40 DBAB CC(C)NC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O 8627191 IZGLJFGRSOUIAV-LQKXBSAESA-N 323.393 -0.425 0 40 DBAB biogenic,in-vitro NC(=O)COc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 40496981 GHWOWWDBJGIVFX-JTQLQIEISA-N 312.347 -0.532 0 40 DBAB NC(=O)[C@H]1CN(CC(=O)NC(=O)NCc2ccccc2)CCO1 51131609 NZPOLIHMFUCOAY-GFCCVEGCSA-N 320.349 -0.802 0 40 DBAB Cc1nnc(CN(C)[C@H]2CCN(CCS(C)(=O)=O)C2)n1C 84291205 SOXAWULDEUDLAB-LBPRGKRZSA-N 315.443 -0.326 0 40 DBAB Cc1cc(S(=O)(=O)NCCO)ccc1OCC(=O)N(C)C 226686060 AUBLNBZDGMONTL-UHFFFAOYSA-N 316.379 -0.267 0 40 DBAB CN1CCC[C@H](N2CCN(c3ncccc3C(N)=O)CC2)C1=O 538709419 IIDSNXSWANUPKT-ZDUSSCGKSA-N 317.393 -0.077 0 40 DBAB Cc1nccn1[C@@H]1[C@@H](O)[C@H](NC2CCOCC2)[C@H]2CO[C@@H]1O2 952844821 LRVRJHDYKSYJDQ-ARILJUKYSA-N 309.366 -0.014 0 40 DBAB biogenic,in-vitro O=C(NCCO)c1ncn2c1CC[C@@H](C(=O)N1CCOCC1)C2 2055713544 CNGNASJKRQKJKS-LLVKDONJSA-N 322.365 -0.974 0 40 DBAB OC[C@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@@H]1O 12358688 OJYGBLRPYBAHRT-IVZITJRKSA-N 309.529 -0.463 0 40 DBAB NC(=O)c1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1 23006452 PQLYRAVZTQINMN-UHFFFAOYSA-N 320.349 -0.828 0 40 DBAB C[C@H](C(=O)NC1CCN(S(C)(=O)=O)CC1)n1cccn1 40521053 ZLOLWPMDGZVXRW-SNVBAGLBSA-N 300.384 -0.016 0 40 DBAB C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCO[C@H](C(=O)O)C1)CS2 43702120 IOSXTHYGGWUPJW-ZDMBXUJBSA-N 314.363 -0.248 0 40 DBAB CC(=O)N1CCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 65434055 JEERBBNIQOQJII-NSHDSACASA-N 303.384 -0.705 0 40 DBAB Cn1c(CN2CCCC[C@H]2C2OCCO2)cc(=O)n(C)c1=O 69304522 URHZJSMLDZARRQ-LBPRGKRZSA-N 309.366 -0.189 0 40 DBAB CC(C)CS(=O)(=O)CC(=O)N1CCN(C[C@@H](C)O)CC1 69778975 QAXAQUJOSISVQM-GFCCVEGCSA-N 306.428 -0.418 0 40 DBAB Cc1cc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)n(C)n1 71827101 KGNTZCHGJWQBKV-SNVBAGLBSA-N 300.384 -0.118 0 40 DBAB CN(CC(=O)N1CCC[C@@H](N2CCNC2=O)C1)c1cnccn1 71841695 ZAKKKZQYNRBKAF-GFCCVEGCSA-N 318.381 -0.071 0 40 DBAB O=C(CCNC(=O)N1CCC1)N1CCN(c2ncccn2)CC1 71855142 BICJKWCUVZLSNN-UHFFFAOYSA-N 318.381 -0.069 0 40 DBAB COCCNc1nc2c(c(N3CCNC(=O)C3)n1)CCNCC2 72417897 HAIVZMPEUBHSHX-UHFFFAOYSA-N 320.397 -0.841 0 40 DBAB Cc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(=O)[nH]1 75119189 QTFCNSSFWXZMJO-UHFFFAOYSA-N 313.379 -0.209 0 40 DBAB CN1C(=O)[C@]2(CCN(c3cncc(-n4cccn4)n3)C2)N=C1O 329224185 ZGJSOQMPMNXVBM-CQSZACIVSA-N 313.321 -0.003 0 40 DBAB COc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1OC 1615132260 QDFQKISXPMYYPC-GYSYKLTISA-N 311.334 -0.198 0 40 DBAB Cn1c(NN)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C 532885 PJDLXOXGDRCNNK-UHFFFAOYSA-N 318.312 -0.093 0 40 DBAB C[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 4370882 YGNHAVXAULPFAM-VIFPVBQESA-N 307.354 -0.585 0 40 DBAB COCCCCNC(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1 44943764 BEZJQDFCTZUZPK-UHFFFAOYSA-N 306.322 -0.222 0 40 DBAB O=C(c1cnsn1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 49428065 FUEPJLLAHHIIBL-SECBINFHSA-N 316.408 -0.517 0 40 DBAB CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 72368834 ADKYMYSZIIZUKR-SNVBAGLBSA-N 300.384 -0.091 0 40 DBAB CN(C)C(=O)N1CC(=O)NC[C@@]12CCN(C(=O)c1ccco1)C2 96238284 XXPDZAYEYMYYIP-OAHLLOKOSA-N 320.349 -0.022 0 40 DBAB CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N(C)CCO 257223781 DYUYXSIABYXRQE-WCVJEAGWSA-N 308.378 -0.004 0 40 DBAB CNC(=O)C[C@@H]1CN(C(=O)c2cn(C)cn2)Cc2ccnn21 585095365 RMDWROCQTQCZSA-LLVKDONJSA-N 302.338 -0.050 0 40 DBAB CC(C)(OCCN1C(=O)C=CC1=O)OCCN1C(=O)C=CC1=O 2568151 MAWFYTWZTJWMFB-UHFFFAOYSA-N 322.317 -0.394 0 40 DBAB COC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(C)(=O)=O)CC1 2803450 PKYKBLIWLWJJBJ-NSHDSACASA-N 318.395 -0.178 0 40 DBAB C[C@H](C(=O)NC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C 7029291 SRFXGRCRFAURGX-MRVPVSSYSA-N 307.354 -0.091 0 40 DBAB C[C@H]1CN(S(=O)(=O)N2CCC(C(N)=O)CC2)C[C@H](C)O1 32895357 LGTHTRWXCCHEHJ-UWVGGRQHSA-N 305.400 -0.462 0 40 DBAB C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCO 36569634 UIBACQYALDTIDB-SECBINFHSA-N 318.333 -0.921 0 40 DBAB CN(C1CCCCC1)S(=O)(=O)N1CCN(CC(N)=O)CC1 40497232 MVZZWDWJFZFLCG-UHFFFAOYSA-N 318.443 -0.401 0 40 DBAB Cn1cc(S(=O)(=O)NCc2cccnc2-n2cncn2)cn1 46034343 QQMVMAKGDVOBTQ-UHFFFAOYSA-N 319.350 -0.126 0 40 DBAB COCCN(CCOC)CC(=O)N[C@@H]1CCCCNC1=O 46054078 NCQKFQBOSJDHNI-GFCCVEGCSA-N 301.387 -0.634 0 40 DBAB O=C(NC[C@@H](O)CN1CCCCC1)N[C@@H]1CCS(=O)(=O)C1 65564672 PQVNYNBRMKRIGK-VXGBXAGGSA-N 319.427 -0.681 0 40 DBAB Cc1nc([C@H]2CN(CC(N)=O)CCO2)cc(N2CCOCC2)n1 72387688 YEWJTFXCUUILER-CYBMUJFWSA-N 321.381 -0.520 0 40 DBAB CC(=O)N1CCO[C@@H](c2cc(N3CCNC(=O)C3)nc(C)n2)C1 72387924 DRODVZAIDUUZAK-CYBMUJFWSA-N 319.365 -0.359 0 40 DBAB CS(=O)(=O)CC(=O)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1 96218338 YMNORLTXEMUFSC-QWHCGFSZSA-N 316.423 -0.400 0 40 DBAB CN1CCN(CCO)C(=O)C12CCN(Cc1nccn1C)CC2 96230099 PKBWHCPQMRCIQA-UHFFFAOYSA-N 321.425 -0.479 0 40 DBAB CS(=O)(=O)NC[C@]1(O)CCN(Cc2cccs2)C[C@H]1O 257277961 OADSOWIYWUYTHV-VXGBXAGGSA-N 320.436 -0.405 0 40 DBAB CC(C)N(C)CC(=O)N1C[C@H]2C(=O)N(CCN(C)C)C[C@@H]2C1 1565546184 WMODMEVEPXBURW-ZIAGYGMSSA-N 310.442 -0.195 0 40 DBAB CC[C@@H]1CN(C(=O)COC)[C@H](CO)[C@@H]1CN1CCN(C)CC1 1772595079 UYQKWWLQHSRVRJ-RBSFLKMASA-N 313.442 -0.274 0 40 DBAB Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NCCO)cc1 40312792 OPFRGRKGOREDQM-UHFFFAOYSA-N 316.317 -0.302 0 40 DBAB biogenic NC(=O)[C@H]1CN(C(=O)c2cnco2)CCN(C2CCOCC2)C1 257256775 KMVRYZFFBXGCMV-LLVKDONJSA-N 322.365 -0.287 0 40 DBAB CCC[C@H]1NC(=O)N(CN2CCN(S(C)(=O)=O)CC2)C1=O 14142034 BMMKRDMLHVUQMX-SNVBAGLBSA-N 318.399 -0.758 0 40 DBAB CC(C)N1CCN(C(=O)C2=CCN(S(C)(=O)=O)C2)CC1 19447975 YUYSVDIZZAAYAD-UHFFFAOYSA-N 301.412 -0.259 0 40 DBAB Cc1noc([C@@H]2CCCN(C(=O)CN3C(=O)CN(C)C3=O)C2)n1 57357981 CYMXITGTJJUYHH-SNVBAGLBSA-N 321.337 -0.022 0 40 DBAB CCc1nnc2n1CCN(CCN1C(=O)NC(C)(C)C1=O)C2 71871952 JPGHOIJUBJDHPH-UHFFFAOYSA-N 306.370 -0.014 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 95461031 OIJNOVVKAAFSSV-VXGBXAGGSA-N 319.427 -0.728 0 40 DBAB O=C1C[C@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)N1 100497824 NKCCLHZCRIKUTD-JTQLQIEISA-N 306.274 -0.129 0 40 DBAB NC(=O)[C@@]12[C@@H]3[C@H]4[C@H]5[C@@H]4[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n1[C@H]5[C@H]32 104284798 DPTXGBFLRIRMFQ-BYPDAPRFSA-N 322.324 -0.496 0 40 DBAB COC(=O)C12[C@H]3CC(=O)[C@H]4[C@@H]3[C@@H]3[C@@H]1CC(=O)[C@H]3C42C(=O)OC 104287126 RLINYGBGHUKBFD-RDCQMLSYSA-N 304.298 -0.011 0 40 DBAB O[C@@H](CN1CCOCC1)CN1CCCC[C@@H]1Cn1cncn1 106785829 SAIMFCWYVJJTAB-CABCVRRESA-N 309.414 -0.174 0 40 DBAB C[C@@]1(C(N)=O)CN(C(=O)c2ccc(-n3ccnc3)nc2)CCO1 257268329 MLENOMSJJPHGAY-HNNXBMFYSA-N 315.333 -0.016 0 40 DBAB COc1nc(OC)nc(N2CC[C@@](O)(CN3CCCC3)C2)n1 257271352 MXYNIFRPYSXPBX-CQSZACIVSA-N 309.370 -0.074 0 40 DBAB CCN1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12882883 MOPBUIMYSTWRDX-UHFFFAOYSA-N 300.384 -0.550 0 40 DBAB CC(=O)N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1 16045253 CSVMAZKZTOCDAL-UHFFFAOYSA-N 311.367 -0.865 0 40 DBAB CCCN(C(=O)c1ccc(=O)n(C)n1)[C@H]1CCS(=O)(=O)C1 22612874 LRUIMLRLEFJBFG-JTQLQIEISA-N 313.379 -0.180 0 40 DBAB Cn1c(=O)c2ccc(C(=O)N3CCC[C@H](O)C3)nc2n(C)c1=O 44909990 FJKDSQORGOZBHS-VIFPVBQESA-N 318.333 -0.771 0 40 DBAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)Cn1cccn1 48289759 XEVHYUYBILOMLE-LLVKDONJSA-N 300.384 -0.187 0 40 DBAB CC(=O)N1CCN(CCNS(=O)(=O)N2CCCCC2)CC1 58178049 BGYGFFAJBJODIG-UHFFFAOYSA-N 318.443 -0.529 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)CCNC(N)=O)CC2)n1 69740933 PPILQVNUEPCVNH-UHFFFAOYSA-N 322.369 -0.418 0 40 DBAB Cc1cc(C)c(CNC(=O)CN2C(=O)NC(C)(C)C2=O)c(=O)[nH]1 72240608 IHHNLKRKNAXXGO-UHFFFAOYSA-N 320.349 -0.062 0 40 DBAB Cc1nnc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)s1 72302435 AJBOKUSGFUJVFN-UHFFFAOYSA-N 320.378 -0.063 0 40 DBAB CCCc1n[nH]c([C@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1 76045786 BOHMZUDHSIMWRD-NXEZZACHSA-N 307.354 -0.064 0 40 DBAB CC(=O)N[C@H](CS[C@@H](CO)C(N)=O)C(=O)OC(C)(C)C 77270276 ILNGXZXXLCBIRO-BDAKNGLRSA-N 306.384 -0.588 0 40 DBAB in-vitro O=S(=O)(N1CCOCC1)N1CCC[C@@H]1Cn1ccnc1 84613325 ZLNKQESJRBZJLK-GFCCVEGCSA-N 300.384 -0.076 0 40 DBAB CCc1nccn1CC(=O)N1CCN(C(C)=O)C[C@H](C(N)=O)C1 257271276 MXPZXDABUXTWLM-LBPRGKRZSA-N 321.381 -0.762 0 40 DBAB O=C(CCn1ccnc1)NC[C@@]1(O)CCN(c2cnccn2)C1 257284838 PENKXNBVMOQGHW-HNNXBMFYSA-N 316.365 -0.179 0 40 DBAB NCCc1ccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cc1 257322199 WEZUXGISSJHJCE-UONOGXRCSA-N 303.362 -0.083 0 40 DBAB CC(=O)NCC(=O)N1CCOC[C@@](O)(COc2ccccc2)C1 585269443 UWBYOSYRIMIEHW-MRXNPFEDSA-N 322.361 -0.209 0 40 DBAB O=C1N[C@@H]2[C@@H]3N1CN(CCO)CN3C(=O)N2C1CCCCC1 12363190 ZGAQCFFLGNFHMQ-NWDGAFQWSA-N 309.370 -0.043 0 40 DBAB NC(=O)COc1ccc(C(=O)N[C@@H]2CNCCC[C@H]2O)cc1 15671918 UJXWSAWZLUYJGY-CHWSQXEVSA-N 307.350 -0.607 0 40 DBAB biogenic,in-vitro CNC(=O)c1cccc(CNC(=O)Cn2cccnc2=O)c1 24623937 DQVGUKMQDHGTTK-UHFFFAOYSA-N 300.318 -0.081 0 40 DBAB Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1 38680456 FRWLEYALFYKDFA-UHFFFAOYSA-N 316.383 -0.710 0 40 DBAB CC(=O)NC[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 67364788 CXCWLOFOZASSJJ-NEPJUHHUSA-N 302.396 -0.204 0 40 DBAB CN(CC(=O)NC[C@H]1COCCO1)c1ncnc2[nH]cnc12 95954342 SIFNLLDKLOKCDT-VIFPVBQESA-N 306.326 -0.679 0 40 DBAB CC(=O)N1CCOC[C@@]2(CN(Cc3nccn3C)CCO2)C1 96229533 GUNPSLHNINONPK-OAHLLOKOSA-N 308.382 -0.130 0 40 DBAB O=C(NCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1 106883497 CWGBZPDGBSWHAV-WUHRBBMRSA-N 319.361 -0.165 0 40 DBAB aggregator CCc1noc(CCC(=O)N2CCN(C)C[C@H](C(=O)NC)C2)n1 257265882 MASSTXYXVVFUFU-NSHDSACASA-N 323.397 -0.299 0 40 DBAB CN1CCCN(C(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)CC1 257282592 OUKKYQRFRZCJQI-CYBMUJFWSA-N 319.427 -0.799 0 40 DBAB CCn1cc(CN2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)c(C)n1 257297554 RHUMLARBUPVPKR-ZIAGYGMSSA-N 318.381 -0.090 0 40 DBAB O=C([C@H]1CN(c2ccc3nncn3n2)CCO1)N1CCOCC1 1889125038 DUAMYDGEFJNEGX-LLVKDONJSA-N 318.337 -0.812 0 40 DBAB CCCCN1C(=O)NC(=O)/C(=C(\C)NN2CCN(C)CC2)C1=O 5085634 GIMAIWWVYYEEPZ-QXMHVHEDSA-N 323.397 -0.109 0 40 DBAB Nc1ncnc2cc3ncn([C@H]4O[C@@H](CO)[C@@H](O)[C@H]4O)c3cc12 5389690 BNBAMUAXOTVAHC-SFTQSGBHSA-N 317.305 -0.827 0 40 DBAB CN1CCN(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 16189122 UUYLGJZJNALVQN-UHFFFAOYSA-N 311.367 -0.703 0 40 DBAB CC(C)CNC(=O)CN(CC(=O)NCC(C)C)S(C)(=O)=O 32831218 FTHRMJPOWPGQAD-UHFFFAOYSA-N 321.443 -0.208 0 40 DBAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCO[C@H](Cn2cncn2)C1 69981602 WPXUIRJBYIBBPC-RDBSUJKOSA-N 323.397 -0.337 0 40 DBAB COCc1nc(N2CCOCC2)ncc1C(=O)N1CCOCC1 72265515 OZLOEWVUNSKFBS-UHFFFAOYSA-N 322.365 -0.068 0 40 DBAB CCn1nncc1CNS(=O)(=O)c1ccc(C(=O)O)nc1 530148426 GHDFRDPXWNWRJE-UHFFFAOYSA-N 311.323 -0.130 0 40 DBAB CC1CCN(CC(=O)N2CCOC[C@@](O)(CC(N)=O)C2)CC1 585281518 YNLYFXSEWHAUMM-OAHLLOKOSA-N 313.398 -0.816 0 40 DBAB O=C(CNC(=O)OCc1ccccc1)NCS(=O)(=O)O 1594198 MDADZWYKHZOQRO-UHFFFAOYSA-N 302.308 -0.126 0 40 DBAB Cc1ccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)s1 24947442 OGLVSWPVGNHSKE-UHFFFAOYSA-N 303.409 -0.152 0 40 DBAB Cc1noc([C@@H](C)N2CCN(CC(=O)N3CCOCC3)CC2)n1 65610624 PIWULMYHFUVUER-GFCCVEGCSA-N 323.397 -0.085 0 40 DBAB C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@H](n2cccn2)C1 69598280 HADFZXNJLDOSKH-MNOVXSKESA-N 300.384 -0.016 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)c2ccc(C(N)=O)cn2)CC1 71881043 DCPLWODSAVSXPH-LBPRGKRZSA-N 306.366 -0.291 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)N1CCOCC1 77264968 DTOQIIFIWFJAHL-MCIONIFRSA-N 313.398 -0.311 0 40 DBAB biogenic,in-vitro COC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 101163738 NBIJWBIYEALZSO-PWSUYJOCSA-N 315.285 -0.064 0 40 DBAB Cn1nc(C(=O)N2CCC(N3C(=O)COC3=O)CC2)ccc1=O 244975270 IIWYLYOJVAMNFY-UHFFFAOYSA-N 320.305 -0.636 0 40 DBAB COCC(=O)N[C@@H]1CN(Cc2nc3ccccc3n2C)C[C@H]1O 257282104 OSIOHPLURFVNOO-TZMCWYRMSA-N 318.377 -0.119 0 40 DBAB C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N(C)Cc1ccco1 8761820 ZJRCGDARPHAUAJ-VIFPVBQESA-N 320.349 -0.038 0 40 DBAB NS(=O)(=O)c1ccc(CNC(=O)C(=O)N2CCCC2)cc1 20769063 BOVMELOFNOVSGM-UHFFFAOYSA-N 311.363 -0.427 0 40 DBAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)O)C1=O 21960905 YIZTXJMPQLWAKJ-ZDUSSCGKSA-N 316.277 -0.486 0 40 DBAB NC(=O)COc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 40496980 GHWOWWDBJGIVFX-SNVBAGLBSA-N 312.347 -0.532 0 40 DBAB CN(C(=O)c1cnc2ccccn2c1=O)[C@@H]1CCS(=O)(=O)C1 44896234 KCRSOCACYAOTTP-SNVBAGLBSA-N 321.358 -0.046 0 40 DBAB CCn1cnnc1CNC(=O)C1CCN(S(C)(=O)=O)CC1 47021707 JXEBNAMPDQVJGJ-UHFFFAOYSA-N 315.399 -0.414 0 40 DBAB CCNC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 61535236 HWYCDEAOHNKAJB-MNOVXSKESA-N 302.396 -0.204 0 40 DBAB Cc1ncc2c(c1CNC[C@@]1(O)CNCCOC1)CCNC2 77469741 FUIIWPGAGVBNIJ-INIZCTEOSA-N 306.410 -0.524 0 40 DBAB O[C@H]1[C@@H]([C@H](O)F)O[C@@H](O)[C@H](O)[C@]1(O)c1c[nH]c2ccccc12 256013087 YGCACKUBAHXYBY-VZKILSJISA-N 313.281 -0.918 0 40 DBAB CN1CCN([C@@H]2CN(C(=O)CCCn3ccnc3)C[C@H]2O)CC1 257246411 ITZXBOKIVOAJRI-HUUCEWRRSA-N 321.425 -0.518 0 40 DBAB O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 4850583 VRYSSEFXFHJEOC-UHFFFAOYSA-N 317.345 -0.041 0 40 DBAB C/C(=C\C(=O)OCC(=O)NC1CC1)C(=O)OCC(=O)NC1CC1 5018524 LYCJQHHRCCZTKJ-RMKNXTFCSA-N 324.333 -0.424 0 40 DBAB O=C(NCCN1CCOCC1)C(=O)NCc1ccc(F)cc1 23961267 GXAMHBNJIKRLDJ-UHFFFAOYSA-N 309.341 -0.110 0 40 DBAB C[C@H]1CN(S(=O)(=O)NCC(=O)N2CCCCC2)C[C@H](C)O1 32924415 MPVOEUQGKJRFKJ-RYUDHWBXSA-N 319.427 -0.058 0 40 DBAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(S(C)(=O)=O)CC1 40520957 OZJUIDQDZIMPFJ-GHMZBOCLSA-N 317.411 -0.748 0 40 DBAB CCc1nc(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)no1 96407672 ICLALDFBJFTGJB-QWRGUYRKSA-N 314.411 -0.017 0 40 DBAB COCC(=O)N1CCN(C(=O)c2ccc3c(c2)nnn3C)CC1 104273476 QUDSXGOMTHLBED-UHFFFAOYSA-N 317.349 -0.101 0 40 DBAB Cn1c(O)nc2cc(C(=O)N3CCC[C@@](O)(C(N)=O)C3)ccc21 551890838 ICCCDLNQVLCYIV-HNNXBMFYSA-N 318.333 -0.269 0 40 DBAB CCC1=NC(=O)[C@]2(CC[C@@H]3CN(S(=O)(=O)N(C)C)C[C@@H]32)N1 2055772567 WWOGNZSKLNQGMZ-GBIKHYSHSA-N 314.411 -0.188 0 40 DBAB COc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O 2638236 RCBSMCNHUCXUDQ-UHFFFAOYSA-N 319.273 -0.133 0 40 DBAB CN(Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1 27167285 PPOATJYAQSSNNO-JTQLQIEISA-N 308.363 -0.132 0 40 DBAB CCN(C(=O)CS(=O)(=O)Cc1nnnn1C1CC1)C1CC1 40106226 OZJQJFCADBNGBE-UHFFFAOYSA-N 313.383 -0.066 0 40 DBAB C[C@@H](CN(C)C(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O 42699764 HDEZTKZCPQZUKZ-UWVGGRQHSA-N 306.384 -0.020 0 40 DBAB CCN(CC(=O)NC)C(=O)C1CCN(S(=O)(=O)CC)CC1 58291235 XMFIQASTDQVGFN-UHFFFAOYSA-N 319.427 -0.357 0 40 DBAB CC(=O)NCCNC(=O)CN1CCC[C@H]1Cn1nc(C)nc1C 69444502 GWLWZGSDQKCTMW-AWEZNQCLSA-N 322.413 -0.388 0 40 DBAB CC(=O)N(C)Cc1nnc2n1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565553952 HXBFUFGUUREPDD-YABSGUDNSA-N 319.365 -0.509 0 40 DBAB O=c1nc(Nc2ccccc2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5461158 VZBLAHTVTVVEKE-AHLTXXRQSA-N 319.317 -0.402 0 40 DBAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CO)CC2)cc1 12997717 JTVVZRDJDQTMGK-CYBMUJFWSA-N 314.407 -0.345 0 40 DBAB Cn1ccnc1N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 13694362 RWIHRIAYEGAKQL-ZDUSSCGKSA-N 307.398 -0.163 0 40 DBAB CN(C(=O)[C@@H]1CC(=O)N(CC2CC2)C1)[C@@H]1CCS(=O)(=O)C1 40508802 HKGIBCSUOZHZEL-VXGBXAGGSA-N 314.407 -0.110 0 40 DBAB C[C@@]1(C(N)=O)CN(C(=O)c2cccc(-n3cnnc3)c2)CCO1 72379788 FRIDYMCPGQXPOD-HNNXBMFYSA-N 315.333 -0.016 0 40 DBAB Cc1ccn(CCNc2c(N3CCN(C=O)CC3)c(=O)c2=O)n1 101709308 USBDZVQPSAMCOM-UHFFFAOYSA-N 317.349 -0.822 0 40 DBAB O=C(Cn1ccnc1)NC[C@@]1(O)CCCN(c2cnccn2)C1 257220117 DJPMDGPRMVQDKB-HNNXBMFYSA-N 316.365 -0.179 0 40 DBAB COCc1nc2n(n1)C[C@@H](NS(=O)(=O)c1cnc[nH]1)CC2 329806497 NYSPICYSNFIDDE-QMMMGPOBSA-N 312.355 -0.559 0 40 DBAB O=S1(=O)C[C@H]2NC(=S)N(c3ncnc4[nH]cnc34)[C@@H]2C1 575424252 UJXFPIAJIBHTAT-PHDIDXHHSA-N 310.364 -0.787 0 40 DBAB O=C(NCCOCCN1C(=O)CCC1=O)NC[C@H]1CCCO1 575619025 FUDZXEBBRCUZHI-LLVKDONJSA-N 313.354 -0.370 0 40 DBAB N=C(N)NCCNC(=O)CCc1n[nH]c(=O)c2ccccc12 1836576 HSDNXBJYFUBLOT-UHFFFAOYSA-N 302.338 -0.545 0 40 DBAB COCCN[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3339145 QOJGRMCWUVXTMY-VIFPVBQESA-N 301.368 -0.103 0 40 DBAB COCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 12547965 JICZHWKTAANUSP-UHFFFAOYSA-N 303.116 -0.168 0 40 DBAB CS(=O)(=O)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 24507963 RWFUSGJDBGFPMJ-UHFFFAOYSA-N 322.390 -0.228 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1C(N)=O 37418492 MWJWOLPBRZIXKG-QMMMGPOBSA-N 315.351 -0.391 0 40 DBAB O=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc12 63772486 WJFHBZYDHHWPRW-VYDRJRHOSA-N 307.302 -0.574 0 40 DBAB Cn1cc([C@H]2C[C@H]2C(=O)NCC2(C(N)=O)CCOCC2)cn1 71841369 TYYZLYYGIOUKDN-VXGBXAGGSA-N 306.366 -0.078 0 40 DBAB C[C@@H]1CN(C(=O)CN2CCCNC2=O)C[C@H]1N1CCOCC1 76053749 XEGMHOSWIOCUST-CHWSQXEVSA-N 310.398 -0.419 0 40 DBAB COCCNC(=O)c1nc2c(n1C)CCN(S(C)(=O)=O)C2 96264882 FPNYEBAAZRTATC-UHFFFAOYSA-N 316.383 -0.886 0 40 DBAB CCOc1ncccc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257206524 BDWDZSORJYVADS-ZIAGYGMSSA-N 321.377 -0.002 0 40 DBAB Cn1nccc1C(=O)NC[C@]1(O)CCCN(c2cnccn2)C1 257320887 VZAXEDRVTQNQJT-OAHLLOKOSA-N 316.365 -0.029 0 40 DBAB CO[C@@]1(CCC(=O)N2CCNC(=O)C2)CCCN(C(C)=O)C1 585280054 ABENYVXHCQLXSY-OAHLLOKOSA-N 311.382 -0.248 0 40 DBAB O=C(CN[C@@H]1COC[C@@H](O)[C@H]1O)N[C@H]1CCCc2ccccc21 643585343 ALNTVOHOAPOGKX-HWMZRRJGSA-N 320.389 -0.110 0 40 DBAB COCCN1CCO[C@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]21 1074317550 RQWGFLJRJXKMGH-AIEDFZFUSA-N 310.394 -0.173 0 40 DBAB C[C@@]1(C[C@]2(c3ccccc3)NC(=O)NC2=O)NC(=O)NC1=O 1600203 IHHFCBSTFBZNPJ-UONOGXRCSA-N 302.290 -0.291 0 40 DBAB O=c1nc(Nc2ccccc2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5461154 VZBLAHTVTVVEKE-GHYVTOPFSA-N 319.317 -0.402 0 40 DBAB O=c1[nH]c2ccc(S(=O)(=O)N(CCO)CCO)cc2o1 12290763 VCHAGMPEABQGEY-UHFFFAOYSA-N 302.308 -0.904 0 40 DBAB CC[C@H](C)NC(=O)CS(=O)(=O)Cc1nnnn1C1CC1 36396386 VXPDXWUEMXWSQE-QMMMGPOBSA-N 301.372 -0.163 0 40 DBAB NC(=O)Cc1ccc(-c2nn3c(CC(N)=O)nnc3s2)cc1 41126938 BMDAKNAZYCOHMI-UHFFFAOYSA-N 316.346 -0.092 0 40 DBAB CNC(=O)[C@H](CC(C)C)NC(=O)Cn1nc2ccccn2c1=O 48260410 FJPSVCPFWJZQDU-NSHDSACASA-N 319.365 -0.227 0 40 DBAB CC(=O)NCCNC(=O)Cn1c(-c2ccccc2)noc1=O 60242455 QBQJUHVYJLHCCZ-UHFFFAOYSA-N 304.306 -0.244 0 40 DBAB CSCC[C@@](C)(O)CNC(=O)C(=O)NC[C@@H]1CCCO1 75157653 RUQAHQSMFXJZNH-GXFFZTMASA-N 304.412 -0.098 0 40 DBAB Cc1n[nH]c([C@@H]2CN(CCCNS(C)(=O)=O)CCO2)n1 76048416 KFLRKLDUHUXXJO-JTQLQIEISA-N 303.388 -0.574 0 40 DBAB NC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1cccc2ncccc12 95461781 YJHLIKYTDAAZAT-JOYOIKCWSA-N 321.358 -0.156 0 40 DBAB NC(=O)[C@@H]1CN(Cc2cnccn2)CCN(C2CCOCC2)C1 257277625 NYTLLMVUBOZTIZ-CYBMUJFWSA-N 319.409 -0.125 0 40 DBAB CS(=O)(=O)CCC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 1111309130 FRUIGJLCDROZCX-TXEJJXNPSA-N 324.406 -0.194 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](O)CN1c1ccccc1 41937 FUDCFIRQRAKLQN-JTQLQIEISA-N 313.317 -0.064 0 40 DBAB COC(=O)CSc1[nH]c(NC(C)=O)c(C(N)=O)c1C(N)=O 5378265 BRZXLLLHXAUSFQ-UHFFFAOYSA-N 314.323 -0.564 0 40 DBAB OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCCCC2)[C@@H]1O 20465727 CRZPOKMEBIHMSR-FXUDXRNXSA-N 314.426 -0.270 0 40 DBAB biogenic,in-vitro O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccnc(-n2cncn2)c1 54673470 IASIKWUZKVGFON-SNVBAGLBSA-N 307.335 -0.421 0 40 DBAB CS(=O)(=O)NCCNC(=O)C[C@H]1C(=O)Nc2ccccc21 58423803 NSSZEDUFVHLQNI-SNVBAGLBSA-N 311.363 -0.222 0 40 DBAB CCOC(=O)C(=O)Nc1cc(C(=O)O)ccc1S(N)(=O)=O 67172470 ULVGUAOXKFRROF-UHFFFAOYSA-N 316.291 -0.466 0 40 DBAB O=C(NCCn1ncccc1=O)c1ccc(-n2cccn2)nn1 70641262 YZKRNNRBMPTNKD-UHFFFAOYSA-N 311.305 -0.351 0 40 DBAB O=C(CC[C@@H]1NC(=O)NC1=O)NCCCn1ccccc1=O 97756299 QCCNSKOMAMLNAJ-JTQLQIEISA-N 306.322 -0.657 0 40 DBAB CCN1CCN(C(=O)NCc2c3c(nn2C)CCC3)C(=O)C1=O 225818531 RRFAFDPYFPBVIE-UHFFFAOYSA-N 319.365 -0.191 0 40 DBAB CC(=O)N1C[C@H](NC(=O)COc2ccccc2F)[C@H](C(N)=O)C1 257270149 MSYVUSDHYDDOQB-PWSUYJOCSA-N 323.324 -0.347 0 40 DBAB O=c1[nH]nc2n(c1=O)C[C@]1(CCN(Cc3nccs3)C1)OC2 306141556 WAMRIJNREBZZHM-CYBMUJFWSA-N 321.362 -0.437 0 40 DBAB Cn1c(=O)nc(O)c2cc(C(=O)N3C[C@H](O)C4(CC4)C3)cnc21 547655732 DOQPWRCKZUPRPX-JTQLQIEISA-N 316.317 -0.369 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@H](Oc2ncccn2)C1 575604826 BUYBOTZULVWMMM-NSHDSACASA-N 301.306 -0.287 0 40 DBAB CCN1C[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)OCC1=O 1565548016 WEHAHWDSGKTKIC-DMEJVMROSA-N 324.377 -0.645 0 40 DBAB C[C@@H](Oc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCOCC1 5018690 HJKHBQQZFVKMIM-SNVBAGLBSA-N 314.363 -0.040 0 40 DBAB Cc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1 8849625 VDFCDBPHJZNQFB-UHFFFAOYSA-N 301.306 -0.650 0 40 DBAB CN1C(=O)N(C)[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@@H]21 18272653 XMFICYZJZLFAAI-FWKRNZJQSA-N 314.298 -0.969 0 40 DBAB O=C1CNC(=O)N1C[C@H](O)CN1C(=O)c2ccccc2C1=O 25115562 CYEMBMOCBVVIQS-QMMMGPOBSA-N 303.274 -0.805 0 40 DBAB Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NC[C@H]3CCCO3)nc21 40505806 IVAPPCJDGIOCDA-MRVPVSSYSA-N 304.306 -0.469 0 40 DBAB O=C(NC1CCN(c2ncccn2)CC1)[C@H]1CCS(=O)(=O)C1 40529276 HVWYBFSIYSXKJI-NSHDSACASA-N 324.406 -0.004 0 40 DBAB COC(=O)C1=NO[C@@H](C(=O)N(C)CC(=O)Nc2cc(C)on2)C1 65513871 WWWARDSVWFZDEL-SECBINFHSA-N 324.293 -0.302 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNC(=O)c2ccno2)C1 96108483 KHNLRAKAXNHTOM-SKDRFNHKSA-N 315.351 -0.688 0 40 DBAB Cn1cnc(C(=O)N2CC[C@H]3OCC[C@@]3(C(=O)NC3CC3)C2)n1 585108510 PVKZXWYHBVHFMJ-IAQYHMDHSA-N 319.365 -0.285 0 40 DBAB Cc1ccnc([C@H]2CCN(C(=O)CN3C(=O)CNC3=O)C2)n1 607854459 SZQRJGSJFYXYIN-JTQLQIEISA-N 303.322 -0.347 0 40 DBAB O=C(C1CC(O)C1)N1Cc2nccn2C[C@H](Cn2cncn2)C1 1565542331 MGPBZOAFRNWPCK-HIFPTAJRSA-N 316.365 -0.096 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]12)N1CCOCC1 1565545572 KGYPFXIRPTYUGV-GXSJLCMTSA-N 319.321 -0.905 0 40 DBAB Cc1cc(-c2nnc(SCC(=O)N3CCOCC3)n2N)[nH]n1 9110783 CFJAMYKEXIEYCC-UHFFFAOYSA-N 323.382 -0.359 0 40 DBAB COc1ncccc1NC(=O)NCc1cc(=O)n(C)c(=O)n1C 72306166 HJSFKQGSWHZBJT-UHFFFAOYSA-N 319.321 -0.191 0 40 DBAB C[C@H](Nc1ccn(CC(N)=O)n1)C(=O)NC(=O)NC(C)(C)C 97162138 IBRVRAQHXJTCCW-QMMMGPOBSA-N 310.358 -0.207 0 40 DBAB CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12 306138780 SHLAIXGCTQDOIO-JMJZKYOTSA-N 316.358 -0.384 0 40 DBAB CCCN1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1 1615068073 GTXZBOJWNBAAIJ-OAHLLOKOSA-N 323.397 -0.232 0 40 DBAB COc1cc(NC(=O)COCC(=O)O)cc(-n2cnnn2)c1 214020 SPUOWBWBBLBLOA-UHFFFAOYSA-N 307.266 -0.289 0 40 DBAB CCCOCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 3825455 OLYHECNPMKMYII-LXTVHRRPSA-N 305.415 -0.267 0 40 DBAB Cc1cn([C@@H]2C[C@@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O 15161898 SSHSLSTUIDHENC-MXWKQRLJSA-N 312.322 -0.307 0 40 DBAB COCCN1C(=O)c2ccc(C(=O)NCC(=O)OC)cc2C1=O 32072563 QLHWGGVWGCPKTL-UHFFFAOYSA-N 320.301 -0.168 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cnc2n(c1=O)CCS2 46930622 WGPGRGZRRMKXMZ-ZETCQYMHSA-N 315.376 -0.734 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H](C)n2ccnc2)CC1 72269669 YXNNMXAEPXRCHN-ZIAGYGMSSA-N 310.398 -0.014 0 40 DBAB CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1nc[nH]n1)C2 96046927 SELYBBOHSVYLPW-GFCCVEGCSA-N 313.383 -0.165 0 40 DBAB C[C@@H](C(=O)NC(=O)NC1CC1)N1CCN(C(=O)C2CC2)CC1 97495036 VIJNYRALAFYLLB-JTQLQIEISA-N 308.382 -0.083 0 40 DBAB Cc1cnc(C(=O)N2C[C@@H](O)[C@H](N3CCN(C)CC3)C2)cn1 257292190 QKKPPUDQPKFTFL-ZIAGYGMSSA-N 305.382 -0.782 0 40 DBAB CCN1C(=O)COc2ccc(C(=O)C[S@](=O)CC(N)=O)cc21 526838443 LJXOHBDMWKPDTO-QFIPXVFZSA-N 324.358 -0.151 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2 2055713657 SHEWGPAMIQLIEW-NSHDSACASA-N 306.366 -0.306 0 40 DBAB Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCO)c(C)c1 2093496 MDFTZOLFWWJOSM-UHFFFAOYSA-N 300.380 -0.001 0 40 DBAB COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 34188478 PPMFGYVKUDCWRQ-UXXRCYHCSA-N 314.334 -0.946 0 40 DBAB biogenic,in-vitro CN1C[C@@H](C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)CC1=O 48325730 QEFMGKRMVSKMPD-MNOVXSKESA-N 317.411 -0.748 0 40 DBAB C[S@@](=O)Cc1cccc(C(=O)N2CCO[C@H](C(N)=O)C2)c1 50856505 CMENWFMTSUPFIQ-QKVFXAPYSA-N 310.375 -0.109 0 40 DBAB CCOC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(C)CC1 57478157 NDVLYUMYZCHQEH-UHFFFAOYSA-N 316.383 -0.467 0 40 DBAB Cc1cc(C)n(C2CN(C[C@@H](O)CN3CCN(C)CC3)C2)n1 71880932 PUAZJTHPEUUQBB-INIZCTEOSA-N 307.442 -0.035 0 40 DBAB Cc1nc(C2(NC(=O)C[C@H]3NC(=O)NC3=O)CCCC2)no1 95954415 TWLDCZDWWYXZFX-MRVPVSSYSA-N 307.310 -0.138 0 40 DBAB O=S(=O)(NCc1cnn2c1CCCC2)N1CCOCC1 225613330 PIEWFUIZVJXFCE-UHFFFAOYSA-N 300.384 -0.114 0 40 DBAB CN(C)S(=O)(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1 257275242 NOMVJJMAHYFNRN-NSHDSACASA-N 316.383 -0.378 0 40 DBAB O=S1(=O)C[C@H](O)[C@@H](N(CCO)Cc2cccc(F)c2)C1 575420048 DSXVUNUWFYTNDI-STQMWFEESA-N 303.355 -0.222 0 40 DBAB CN(C)C(=O)CNC(=O)Nc1ccc(S(N)(=O)=O)cc1 18173887 QWUBWXVQCNFKML-UHFFFAOYSA-N 300.340 -0.456 0 40 DBAB CN(C)[C@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 32819037 BZGULPKWQHZRLP-CYBMUJFWSA-N 316.361 -0.044 0 40 DBAB Cn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)C3CC3)C[C@H]21 67897641 IOCBQUJUBCJFTR-NEPJUHHUSA-N 304.350 -0.232 0 40 DBAB biogenic,in-vitro CNC(=O)CO[C@@H]1CO[C@]2(CCN(Cc3nccn3C)C2)C1 96072299 UDKOBNUSUWZEEC-SWLSCSKDSA-N 308.382 -0.084 0 40 DBAB CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(S(C)(=O)=O)C2)C1 96206866 CHSDFSWZQRSJFK-CMPLNLGQSA-N 305.400 -0.159 0 40 DBAB CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)c1ccc(C)nc1)C2 96238281 AEJMVXYTXFRKAA-MRXNPFEDSA-N 316.361 -0.047 0 40 DBAB O=C(N[C@H]1CCCN(c2ncccn2)C1)[C@H]1CCS(=O)(=O)C1 106099772 OPRSHNUQEXSKFA-RYUDHWBXSA-N 324.406 -0.004 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCO[C@H](c2cnccn2)C1 257280245 OKBAYSHAWIXXHT-LBPRGKRZSA-N 314.367 -0.573 0 40 DBAB CNC(=O)c1cnn2c([C@H]3CCN(S(C)(=O)=O)C3)ccnc12 257291217 QGDPCHYLKOYZRZ-VIFPVBQESA-N 323.378 -0.162 0 40 DBAB NC(=O)[C@@H]1CC[C@H](CNC(=O)N[C@H]2c3ccccc3C[C@H]2O)O1 268457604 SFGZQWXHTCOZJM-ZZVYKPCYSA-N 319.361 -0.023 0 40 DBAB COc1ccccc1NC(=O)/C=c1\[nH]c(=O)/c(=C\C(=O)O)s1 5242801 WPZCMJVCZGRILD-QXZILWSFSA-N 320.326 -0.271 0 40 DBAB NC(=O)c1csc([C@H]2O[C@H]3CO[P@](=O)(O)O[C@@H]3[C@H]2O)n1 5519179 QBHWWMZXXHSMPP-VZFHVOOUSA-N 322.235 -0.441 0 40 DBAB CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 32917510 ASNQSIBASOFEOP-UHFFFAOYSA-N 300.292 -0.163 0 40 DBAB CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)O 72314405 FBEQYBTZXJBEGX-ZETCQYMHSA-N 309.326 -0.271 0 40 DBAB Cn1cc(C(=O)N2CCC[C@H]2CCNS(C)(=O)=O)cn1 257235278 GXDQDQGCLKESQI-NSHDSACASA-N 300.384 -0.036 0 40 DBAB CC(=O)N1C[C@H](NC(=O)c2ccc(C)nc2O)[C@H](C(N)=O)C1 257259417 KYGNSMWKNUESSZ-MNOVXSKESA-N 306.322 -0.842 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(c2ncccn2)CC1 9531133 YCXQUHGUHUREGF-GFCCVEGCSA-N 324.406 -0.004 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(CC(=O)NCc2ccco2)C1 41621177 BCNPMPVMPVBIID-NSHDSACASA-N 315.395 -0.091 0 40 DBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)NC[C@@H]2CCCO2)C1 48264832 DGPVAAPGXNXFHI-MNOVXSKESA-N 305.400 -0.111 0 40 DBAB Cn1cc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cc1C(N)=O 62132473 WQANXMPALIZLAC-ZETCQYMHSA-N 301.324 -0.781 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1 96110912 DRJWDIFBGWRPDM-VXGBXAGGSA-N 317.411 -0.206 0 40 DBAB COCCN1C[C@H]2OC[C@H](C(=O)NCc3cnc(C)cn3)[C@H]2C1 96215915 NKESYTGGBLGJDV-QLFBSQMISA-N 320.393 -0.006 0 40 DBAB O=C([C@@H]1CCOC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96245203 ZKOXRSCJBMUOBY-MDZLAQPJSA-N 302.334 -0.066 0 40 DBAB CC(=O)N1CCC(N2CCN(C(C)=O)C[C@@H](C(N)=O)C2)CC1 257219264 DGFCTOBQQSBKQK-CYBMUJFWSA-N 310.398 -0.737 0 40 DBAB O=S1(=O)CC[C@@H](NC(=S)Nc2ncnc3[nH]cnc23)C1 575421556 KBCDKROGQOLPSK-ZCFIWIBFSA-N 312.380 -0.174 0 40 DBAB CN(C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585291201 LOTQVOUYBIKVDJ-OLZOCXBDSA-N 300.380 -0.656 0 40 DBAB O=C(NC1=NCC(=O)[C@@H]2C(=O)NCCN12)c1ccc(F)cc1 20101019 FDWGJZWIWHCMLA-LLVKDONJSA-N 304.281 -0.705 0 40 DBAB CN(C)C(=O)CN1CCN([C@@H](C(N)=O)c2ccccc2)CC1 21307892 ZGFKRQWPZFAXKF-OAHLLOKOSA-N 304.394 -0.081 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1ccnc(-n2ccnc2)c1 58075388 LBXKZBUQROCNGS-UHFFFAOYSA-N 323.378 -0.064 0 40 DBAB CC(C)N1C(=O)N[C@]2(CCN(Cc3nnnn3C3CC3)C2)C1=O 84597430 ZKQFVTYRQOYALF-AWEZNQCLSA-N 319.369 -0.087 0 40 DBAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCCO)cc1 408588108 CINWKESXSAFYTP-VIFPVBQESA-N 302.352 -0.530 0 40 DBAB CN(CCn1cccn1)S(=O)(=O)N1CCC(C(=O)O)CC1 516766328 IGSNVORTLJQCNG-UHFFFAOYSA-N 316.383 -0.144 0 40 DBAB CCOC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 87114 JZZKOLZPXLCWMA-UHFFFAOYSA-N 300.702 -0.350 0 40 DBAB C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)O 1703489 SFWVRZIWWMIATH-QMMMGPOBSA-N 302.290 -0.051 0 40 DBAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)NC)c(=O)n2C 9571790 AWCBPAJWKLRTBY-UHFFFAOYSA-N 320.349 -0.198 0 40 DBAB CCS(=O)(=O)N1CCN(c2ccc3nnc(C)n3n2)CC1 13847844 PTBOOYFSFDEJKT-UHFFFAOYSA-N 310.383 -0.096 0 40 DBAB CN(Cc1cnn(C)c1)C(=O)[C@H]1CCCN1S(C)(=O)=O 41997318 BWWSRHXIIPEKMQ-LLVKDONJSA-N 300.384 -0.198 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)c3cnn4cccnc34)CC2)N1 44228396 PMWPOTGRHGPLGJ-UHFFFAOYSA-N 314.305 -0.457 0 40 DBAB COCCN1CCO[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21 108526933 IPLBIMDXNZZGLL-KBPBESRZSA-N 308.382 -0.018 0 40 DBAB Cc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)c(O)nc1C 257251227 JPYNPPNBHNQTDM-NSHDSACASA-N 306.366 -0.107 0 40 DBAB O=C(CCc1cncnc1)N1CCCn2nnc(CO)c2C1 1565542607 QWBHJCYNWIAWDP-UHFFFAOYSA-N 302.338 -0.075 0 40 DBAB C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)C(N)=O 5041017 KEOCZBIZTDESBQ-FZNYLWTLSA-N 311.338 -0.096 0 40 DBAB CC(CO)(CO)NC(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1 5123053 FCOIQNHOOASSGJ-LLVKDONJSA-N 307.350 -0.166 0 40 DBAB COC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 24976921 QGEVMOSODGFWBP-LLVKDONJSA-N 312.347 -0.261 0 40 DBAB NC(=O)[C@@H]1CN(C(=O)CN2CCOCC2)c2ccccc2O1 28914049 OHCYOGJWYBOFTL-ZDUSSCGKSA-N 305.334 -0.402 0 40 DBAB CN(C)C(=S)/N=c1/sn(C)/c(=N/C(=S)N(C)C)n1C 104277202 XQFOEAJTMXMOMM-CRALUGIISA-N 318.497 -0.081 0 40 DBAB CCN(C(=O)[C@H]1COc2ccccc2O1)[C@@H]1COC[C@@H](O)[C@H]1O 643585486 PBMQCLLPOVKZRR-FKGLVLAHSA-N 323.345 -0.205 0 40 DBAB CN(C)Cc1noc2c1C[C@@H](NS(=O)(=O)N(C)C)CC2 2055730185 JJDUXXBDDDCUKO-VIFPVBQESA-N 302.400 -0.011 0 40 DBAB CC[C@](C)(CNC(=O)Cn1ccc(=O)[nH]c1=O)N1CCOCC1 42775562 RHTJFKDOJSABSW-OAHLLOKOSA-N 324.381 -0.846 0 40 DBAB CCCS(=O)(=O)N1CCC(C(=O)NCCNC(C)=O)CC1 63809342 VTELBRYSNWFOJO-UHFFFAOYSA-N 319.427 -0.310 0 40 DBAB O=C(NCCCN1CCCC1=O)N[C@H]1CCS(=O)(=O)C1 69588080 CVTSQDBGXHZTIH-JTQLQIEISA-N 303.384 -0.515 0 40 DBAB CC(C)n1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1 72239204 FHKUUUXYAMOTTC-VIFPVBQESA-N 307.397 -0.071 0 40 DBAB CCOC(=O)N1CCN(C(=O)[C@H]2CSCCC(=O)N2)CC1 75171084 ICZVRHPQYKIBFY-SNVBAGLBSA-N 315.395 -0.091 0 40 DBAB CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnccn1)CCO2 96100637 CVWBADKRENMPTE-HNNXBMFYSA-N 320.349 -0.434 0 40 DBAB Cc1cc(C)nc([C@H]2CCN(C(=O)CN3C(=O)CNC3=O)C2)n1 257314635 UXUJMDATAROQES-NSHDSACASA-N 317.349 -0.039 0 40 DBAB CC(C)(C)OC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 20648794 AQKBPPBFMCXPDR-GHMZBOCLSA-N 320.411 -0.303 0 40 DBAB Cc1noc([C@@H](C)N2CCN(CCN3C(=O)CNC3=O)CC2)n1 105864566 BRPFFDGUQQBQLS-SNVBAGLBSA-N 322.369 -0.392 0 40 DBAB CC(=O)NCC(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1 225447408 DUEGBSGLGZEXSN-NSHDSACASA-N 307.354 -0.342 0 40 DBAB [N-]=[N+]=N[C@@H](O)COCCOCCOCCOCCOCCO 238791476 USGUECXIVZYPBM-LBPRGKRZSA-N 323.346 -0.310 0 40 DBAB CC1=NN(CCO)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 4316641 XLXDFSXXIAREOE-QMMMGPOBSA-N 306.326 -0.817 0 40 DBAB COC(=O)COc1ccc(S(=O)(=O)NCCO)cc1C 6471831 QUNUAXOPLCORMU-UHFFFAOYSA-N 303.336 -0.183 0 40 DBAB CC(C)[C@H](C)NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C 17056753 IOMDBMGPDWHIJT-JTQLQIEISA-N 321.381 -0.016 0 40 DBAB Cc1cc(CN2CCN(Cc3nc(N)nc(N)n3)CC2)no1 32751573 PACBMQHYUZEKKR-UHFFFAOYSA-N 304.358 -0.350 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)NCCNC(=O)C2CC2)CC1 54810573 DMQCHOOLFGFYJP-UHFFFAOYSA-N 317.411 -0.700 0 40 DBAB C[C@H](NC(=O)CN(C)c1ncnc2[nH]cnc12)c1nncn1C 58429431 PXGUCQPPPWCTOS-QMMMGPOBSA-N 315.341 -0.205 0 40 DBAB COCCNC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O 85555800 BDAIWTAJXBAWEO-UHFFFAOYSA-N 311.264 -0.454 0 40 DBAB COCC(=O)N1CCC2(CC1)CCN(CC(=O)N(C)C)C2=O 96046863 LUHROYCWFYXYKQ-UHFFFAOYSA-N 311.382 -0.438 0 40 DBAB CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2 96108692 YZZYPWHTSSDPGT-ZBFHGGJFSA-N 322.409 -0.027 0 40 DBAB C[C@@]1(O)CN(C(=O)c2cnco2)CC[C@H]1n1ccc(O)nc1=O 257271170 MXDFPMLZUGYCER-QMTHXVAHSA-N 320.305 -0.225 0 40 DBAB Cc1nnc(N2C[C@H]3OCCN(S(C)(=O)=O)C[C@H]3C2)s1 96219847 PEPLZFPIWLBXBZ-NXEZZACHSA-N 318.424 -0.057 0 40 DBAB CC(=O)N1CCN(C(=O)c2cn(C)nc2C)C[C@H]1C(=O)N(C)C 257238894 HMZKQIIPODWOKH-ZDUSSCGKSA-N 321.381 -0.510 0 40 DBAB CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)[C@@H]1CCNC1 521394610 ULOGVOOAIZOXQC-SECBINFHSA-N 301.343 -0.093 0 40 DBAB CN(C)C(=O)CN1Cc2ccnn2CC[C@H]1CN1CCOCC1 585098376 XHPXPMZLYXXQDS-AWEZNQCLSA-N 321.425 -0.122 0 40 DBAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(N)=O 6211847 ZQGMTDHFKUOEES-VIFPVBQESA-N 300.336 -0.228 0 40 DBAB CCS(=O)(=O)N1CCN(c2cc(OC)nc(OC)n2)CC1 11765700 GGQFJTWNWUCYTC-UHFFFAOYSA-N 316.383 -0.035 0 40 DBAB CC(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 15421168 YAOMXEQSIXHOJE-UHFFFAOYSA-N 315.329 -0.027 0 40 DBAB C[C@@H](CN1CCOCC1)NS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 46035650 DXIHGDUEWZWCJE-RWMBFGLXSA-N 321.443 -0.349 0 40 DBAB NC(=O)N[C@H](CO)C(=O)N1CCN(CC2CCCCC2)CC1 95979931 KNIPRRGXIBJTHK-CYBMUJFWSA-N 312.414 -0.260 0 40 DBAB CN1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1 96115888 ALTGXFDUVIFYBT-CYBMUJFWSA-N 316.361 -0.099 0 40 DBAB biogenic CCN1CCN(C(=O)NCCc2cc(C)n(C)n2)C(=O)C1=O 253394691 BIDWKDPSRNMLAP-UHFFFAOYSA-N 307.354 -0.329 0 40 DBAB Cc1c[nH]c([C@H]2CN(C(=O)Cn3cccnc3=O)CCO2)n1 257322196 WEZQKMNROWTRHR-LLVKDONJSA-N 303.322 -0.125 0 40 DBAB COC[C@@](C)(CNC(=O)N1CCN(S(C)(=O)=O)C1=O)OC 575611586 GKJGSJOJLUIJLS-LLVKDONJSA-N 323.371 -0.555 0 40 DBAB CCOC(=O)C1=C(CSc2nnnn2C)NC(=O)N[C@@H]1C 5742770 XUEOSLXLCUVDQP-ZCFIWIBFSA-N 312.355 -0.179 0 40 DBAB Cn1cc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O)cc1C(N)=O 37418502 ZTXSMSLAORALIK-SECBINFHSA-N 315.351 -0.248 0 40 DBAB O=C(c1ccc(O)nn1)N1CCN(S(=O)(=O)C2CC2)CC1 42383933 HLFDSNNXDSIJQD-UHFFFAOYSA-N 312.351 -0.568 0 40 DBAB O=C([C@H]1CCCO1)N1CCN(C[C@@H](O)Cn2cccn2)CC1 48262221 ZXIZVVFITBDNGX-ZIAGYGMSSA-N 308.382 -0.433 0 40 DBAB CC(C)(C)CC(=O)N1CSC[C@@H]1C(=O)NC1=NCC(=O)N1 69779374 JBBQTFQEQUHXJV-MRVPVSSYSA-N 312.395 -0.074 0 40 DBAB COCCOC[C@@]1(CNC2CCN(C)CC2)C[C@H](O)[C@H](O)C1 107430827 CLWLRTVVRNRYLX-MUJYYYPQSA-N 316.442 -0.165 0 40 DBAB biogenic,in-vitro Cc1c[nH]c([C@@H]2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)n1 257241552 HYLUZBDFSMNIJH-SNVBAGLBSA-N 317.349 -0.255 0 40 DBAB O=C(c1cnc(O)nc1O)N1CC[C@@](O)(CN2CCCC2)C1 257284817 PELHZCQFJXBWOH-CQSZACIVSA-N 308.338 -0.439 0 40 DBAB COC(=O)CN1CCN(c2ccccc2S(N)(=O)=O)CC1 521394021 DVDVMKNBWSLAPV-UHFFFAOYSA-N 313.379 -0.371 0 40 DBAB CCC(CC)C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288362 XMNZZTNDGMHRMQ-MCIONIFRSA-N 300.399 -0.313 0 40 DBAB Cc1nc(N2CCN3CCOC[C@@]3(CO)C2)c2cnn(C)c2n1 1548524695 JLMITLQNSARDFO-HNNXBMFYSA-N 318.381 -0.445 0 40 DBAB CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 110876 PGGPERVAYBUPBM-UHFFFAOYSA-N 305.342 -0.538 0 40 DBAB CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)O[C@@H]1O 4994399 PWMJKSRDVJZIRU-SFXJNKTRSA-N 314.323 -0.909 0 40 DBAB in-vitro N=C(N)NCCC[C@H](NS(=O)(=O)c1ccccc1)C(N)=O 5604154 RDMCUKXYLHILOK-JTQLQIEISA-N 313.383 -0.918 0 40 DBAB CS(=O)(=O)NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 42279249 FFCRZIMRGXXFKB-UHFFFAOYSA-N 307.331 -0.019 0 40 DBAB CC[C@](C)(CNS(=O)(=O)N1CCOCC1)N1CCOCC1 44934010 SNUDAONKDRUSFF-CYBMUJFWSA-N 321.443 -0.346 0 40 DBAB CN(C)S(=O)(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O 69627219 DZWPUTBKXLDOAZ-JTQLQIEISA-N 303.359 -0.134 0 40 DBAB CCNC(=O)NC(=O)Cn1cnc2c(c(SC)nn2C)c1=O 69929560 IWLKTSMCLDEMJX-UHFFFAOYSA-N 324.366 -0.302 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)N3CCOCC3(C)C)cnc21 71830849 ZQHXAMOSCGKQRQ-UHFFFAOYSA-N 305.338 -0.233 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cc(C)nc(O)n1 585286960 PEIDUPLPVCZEBK-UTUOFQBUSA-N 311.338 -0.009 0 40 DBAB NC[C@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O 604381059 CWETYUJZRVDCKQ-FWZIUSJTSA-N 307.350 -0.668 0 40 DBAB biogenic,in-vitro O=C(NCC1CC1)[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]1O2 1565554943 LKLDKVRCJDXAIW-PNKMZZHYSA-N 308.378 -0.101 0 40 DBAB C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)O 2568022 RIBHQSRGHUDSSF-ZETCQYMHSA-N 303.315 -0.783 0 40 DBAB in-vitro CN(CC(N)=O)C(=O)CCN1C(=O)NC2(CCCCC2)C1=O 32931231 VXVHYSSODOXVKA-UHFFFAOYSA-N 310.354 -0.425 0 40 DBAB CNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)o2)C1=O 58392743 FSUJRJMFFAEUML-ZDUSSCGKSA-N 308.294 -0.189 0 40 DBAB CNC(=O)[C@]1(C)CN(C(=O)C2CCN(C(C)=O)CC2)CCO1 72379706 RJHLITFMWGOAKM-HNNXBMFYSA-N 311.382 -0.392 0 40 DBAB Cn1c(=O)ccn(CC(=O)N2CCC[C@H](n3cncn3)C2)c1=O 75602527 XOMUVBMECYSOOV-NSHDSACASA-N 318.337 -0.998 0 40 DBAB CO[C@@H]1O[C@H](CN)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 95869861 VYDBDCQBZQQWCJ-UJPOAAIJSA-N 319.310 -0.889 0 40 DBAB COC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2c1cnn2C 248013318 FPBRGNQCWIQRDB-SECBINFHSA-N 301.368 -0.463 0 40 DBAB CN(CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1)Cc1cccnc1 257287455 PQAXYHYGHUGLHK-CQSZACIVSA-N 319.409 -0.611 0 40 DBAB O=C(Nc1ccon1)C1CN(c2cc(-n3cncn3)ncn2)C1 575610759 YFHCUSVABBMSKO-UHFFFAOYSA-N 312.293 0.120 0 40 DBAB CS(=O)(=O)NC[C@H]1CN(C2CCOCC2)Cc2ccnn21 585111415 AEVWQKBPRPGUBP-ZDUSSCGKSA-N 314.411 -0.032 0 40 DBAB O=C1CCN(CCCN2CCC(=O)NC2=S)C(=S)N1 5567009 VEZDAYFMWVWITR-UHFFFAOYSA-N 300.409 -0.410 0 40 DBAB Cn1ncc2c(N3CCN(CC(=O)NC4CC4)CC3)ncnc21 12486432 GWPKOJGNWWQRBZ-UHFFFAOYSA-N 315.381 -0.236 0 40 DBAB COC(=O)CN(CC(=O)N1CCC[C@H](C(N)=O)C1)CC(C)C 79098143 ISRAVCCULQFPBV-LBPRGKRZSA-N 313.398 -0.159 0 40 DBAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCn3ccnc3C2)C1=O 97201484 ZVVNFYPGARYPBY-AWEZNQCLSA-N 320.353 -0.550 0 40 DBAB N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1605475 YSWHPLCDIMUKFE-GHMZBOCLSA-N 310.306 -0.304 0 40 DBAB endogenous,in-man CCOCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] 1624230 LCQQUISWNIWUNV-UHFFFAOYSA-N 307.306 -0.635 0 40 DBAB COC(=O)CNC(=O)Cc1csc(NS(C)(=O)=O)n1 12324120 SFHONXDNMLVNBO-UHFFFAOYSA-N 307.353 -0.654 0 40 DBAB COCCn1nc(C(=O)N[C@@H](C)Cn2ccnc2)ccc1=O 42532433 WIYOSOLTFPJNFO-NSHDSACASA-N 305.338 -0.095 0 40 DBAB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)C(=O)O 218132653 LDSCKAFOWJVKAX-NTZNESFSSA-N 313.331 -0.045 0 40 DBAB CN1c2ccccc2N(CCNS(C)(=O)=O)S1(=O)=O 253472557 NMODFGTWBATSFS-UHFFFAOYSA-N 305.381 -0.263 0 40 DBAB CCN(CC)S(=O)(=O)N1CC[C@](O)(CN2CCOCC2)C1 257263831 LRRLPYQOABOPJM-ZDUSSCGKSA-N 321.443 -0.658 0 40 DBAB COCC(=O)N1Cc2cccn2C[C@H](OCC(=O)N(C)C)C1 575406566 YIPUOHBWCHVHNO-ZDUSSCGKSA-N 309.366 -0.050 0 40 DBAB CCOC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)OCC 5519290 QFJQPAUQGQZJEJ-UWVGGRQHSA-N 314.338 -0.344 0 40 DBAB COC1(C)CN(C(=O)CNC2=NS(=O)(=O)c3ccccc32)C1 95453180 QZLVREKDEHXNKY-UHFFFAOYSA-N 323.374 -0.028 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@@H](O)[C@@H]4O)cc1 105314713 SILMRXCWZDWYNF-JOLBHGKHSA-N 317.297 -0.138 0 40 DBAB CC(=O)N[C@H]1CCN(S(=O)(=O)c2cn[nH]c2)CC[C@@H]1O 257283177 OXAVXTFQILBRPU-QWRGUYRKSA-N 302.356 -0.940 0 40 DBAB COCC(=O)NC[C@@H]1CN(Cc2cnn(C)c2)Cc2cncn21 306129268 HZBOEAXFTHNBKY-CQSZACIVSA-N 318.381 -0.064 0 40 DBAB O=C(CCn1cccc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287970 KGBJOGSOMJOQRA-FMKPAKJESA-N 323.393 -0.857 0 40 DBAB COc1cc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)on1 1565544935 AMRAALCUGXPCOB-BDAKNGLRSA-N 315.351 -0.211 0 40 DBAB CC(=O)[C@H](C)N1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5147960 QUCSXYBFIBLJOS-QMMMGPOBSA-N 318.337 -0.393 0 40 DBAB O=C(OCC(=O)N1CCOCC1)c1n[nH]c(=O)c2ccccc12 6649254 KDHIUKBPRQRZEW-UHFFFAOYSA-N 317.301 -0.061 0 40 DBAB Cn1cnnc1Sc1nc2c(=O)n(C)c(=O)n(C)c2n1C 9146115 BUPBJHDFBKEUCO-UHFFFAOYSA-N 307.339 -0.750 0 40 DBAB CCn1nnc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)cnc21 13531506 MDFAZGSXYGAUJK-VIFPVBQESA-N 306.326 -0.697 0 40 DBAB CNS(=O)(=O)c1ccc(S(=O)(=O)NCCOC)cc1 55352803 FWMJFZBAGZXUAC-UHFFFAOYSA-N 308.381 -0.481 0 40 DBAB Cc1cc(NC(=O)CN2CCO[C@@H](Cn3cncn3)C2)no1 69808139 JAAFPUDRJNHQLH-LLVKDONJSA-N 306.326 -0.086 0 40 DBAB CC(C)(CNC(=O)CNCCn1cccn1)N1CCOCC1 69946817 HEUXFMQPEYEJNO-UHFFFAOYSA-N 309.414 -0.300 0 40 DBAB CCCn1cc(NC(=O)N2CCN(C(=O)CO)CC2)ccc1=O 89960711 FSJZEBYEGXLQTL-UHFFFAOYSA-N 322.365 -0.073 0 40 DBAB CN(C)[C@@H]1CN(C(=O)c2ccc3oc(=O)n(C)c3c2)C[C@H]1O 257232392 GKRVMYLQPSUGDR-VXGBXAGGSA-N 305.334 -0.122 0 40 DBAB COCCOc1cccc(CN2[C@@H](C)[C@H](O)[C@H](O)[C@H]2CO)c1 585295143 MWZRENYXRJGJOP-BJKJVOPESA-N 311.378 -0.001 0 40 DBAB CC(C)N1CC2(C1)CN(S(C)(=O)=O)C[C@@H]1COCCN12 604382077 CGDQQHLFXABDGM-GFCCVEGCSA-N 303.428 -0.575 0 40 DBAB biogenic,in-vitro CC1(C)O[C@@H]2[C@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@@H]2CO 1319977 LCCLUOXEZAHUNS-NNXMZFEESA-N 307.310 -0.182 0 40 DBAB in-vitro O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 9708554 DWIMHQMDFFIXQO-UHFFFAOYSA-N 317.345 -0.041 0 40 DBAB NC(=O)C(NC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1)C(N)=O 29733402 LGLVVSVIFFILMK-PHDIDXHHSA-N 310.276 -0.254 0 40 DBAB Cc1nc([C@H]2CCN2S(C)(=O)=O)cc(N(C)CCO)n1 72386837 XWQAGKOGOWUBPR-LLVKDONJSA-N 300.384 -0.080 0 40 DBAB CC(=O)N1CCN(C(=O)c2cccnc2)[C@H](C(=O)N(C)C)C1 257263736 LREWPXGNVGSILD-ZDUSSCGKSA-N 304.350 -0.157 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2O1 402983 XKPDAYWPKILAMO-RYVZHVEOSA-N 323.309 -0.888 0 40 DBAB CCCN(CCC)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 14187240 UZVVXROJIQPBHO-UHFFFAOYSA-N 303.384 -0.105 0 40 DBAB CCNC(=O)NC(=O)[C@H](C)N1CCN(c2cnccn2)CC1 27629920 KXIYPYJOIXLKLQ-NSHDSACASA-N 306.370 -0.167 0 40 DBAB O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCCNC1=O 58201920 BVTUMDZKEKZKEH-GFCCVEGCSA-N 300.318 -0.209 0 40 DBAB COC(=O)Cc1nnn(Cc2nnnn2-c2ccccc2)n1 58245780 CISIEQXPHSJPLG-UHFFFAOYSA-N 300.282 -0.587 0 40 DBAB Cn1nccc1CN1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108532407 QSNCUQBGYJHRGW-STQMWFEESA-N 314.411 -0.345 0 40 DBAB CC(C)n1nccc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 257278256 OBNJNQFVXRUXMX-MWLCHTKSSA-N 316.383 -0.802 0 40 DBAB Cc1nnc2c(N3CCO[C@@H](C(=O)NC4CC4)C3)nccn12 1889091453 JXCQEUAJVCGHQG-LLVKDONJSA-N 302.338 -0.083 0 40 DBAB Cc1cc(NC(=O)Cn2cnc3c(cnn3CCO)c2=O)no1 4940521 KIGMLXULKSYDLZ-UHFFFAOYSA-N 318.293 -0.480 0 40 DBAB CN(C)c1nc(N)nc(COC(=O)CNC(=O)c2ccco2)n1 12722222 IJWBZURFBPQGMT-UHFFFAOYSA-N 320.309 -0.414 0 40 DBAB Cc1sc(-c2ccco2)nc1C(=O)NC(C(N)=O)C(N)=O 30762232 WCFVGYKRPFMWKT-UHFFFAOYSA-N 308.319 -0.219 0 40 DBAB O=C(CCc1n[nH]c(=O)[nH]c1=O)OCC(=O)c1ccccc1 32913709 YCBSMNSDCONMEG-UHFFFAOYSA-N 303.274 -0.183 0 40 DBAB CCOCCCNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 40489782 XZKORVAZTYPBHG-UHFFFAOYSA-N 320.349 -0.211 0 40 DBAB C[C@@H]1CN(C(=O)CCNc2ccc3nnnn3n2)C[C@@H](C)O1 52445324 RGZUBZMYHFZMOX-NXEZZACHSA-N 305.342 -0.043 0 40 DBAB Cc1cc2n(n1)C[C@H](CNC[C@@H](O)CN1CCCC1=O)CN2 58299895 FOJZHNBITVYCQB-CHWSQXEVSA-N 307.398 -0.194 0 40 DBAB COc1cc(CNC(=O)[C@@H]2COCCO2)ccc1OCC(N)=O 71815180 PLBUMDSUFAJPTM-ZDUSSCGKSA-N 324.333 -0.409 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(S(=O)(=O)c2ccccc2)C1 257235813 GZPDALMXZMADDH-GFCCVEGCSA-N 311.407 -0.015 0 40 DBAB Cc1nn(C)c(C)c1S(=O)(=O)N(C[C@@H](O)CO)C(C)C 568782755 ZVWIKIXVNHRANB-LLVKDONJSA-N 305.400 -0.211 0 40 DBAB CSCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2 575405813 UMIKEATZWHVOHD-JTQLQIEISA-N 301.412 -0.651 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 575425780 WJQSPEGNHMAHND-MNOVXSKESA-N 319.404 -0.260 0 40 DBAB CN1CCC[C@@H](N2CC(NC(=O)c3ccn(C)c(=O)c3)C2)C1=O 1030543362 YUYKSKPOGWIFKK-CYBMUJFWSA-N 318.377 -0.580 0 40 DBAB O=C1N[C@H](CN2CCCCC2)C(=O)N[C@@H]1CN1CCCCC1 1559229 CFCHHANUXWEBFD-ZIAGYGMSSA-N 308.426 -0.059 0 40 DBAB NC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCO1 41161971 KABBTMNZZHCTML-SNVBAGLBSA-N 314.363 -0.194 0 40 DBAB Cc1cnn(C[C@@H](C)NCC(=O)N[C@@H]2CCCCNC2=O)c1 69510947 FTEFFQUBAMOBHX-CHWSQXEVSA-N 307.398 -0.045 0 40 DBAB Cc1cnn(C[C@@H]2CCCN2C(=O)Cn2ccc(=O)[nH]c2=O)c1 71866871 KVDZXEXLCMYCEL-LBPRGKRZSA-N 317.349 -0.267 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3cncc(C)c3)C2)CN1C 247722816 CDSYBQMTTYGQOB-ZDUSSCGKSA-N 318.377 -0.339 0 40 DBAB CC(=O)NCC(=O)N1CCC[C@H]1c1cncc(CNC(C)=O)n1 257275809 NQZJCSJDNIYYOP-AWEZNQCLSA-N 319.365 -0.088 0 40 DBAB Cn1cc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3ccnc3)[C@H]2O)cn1 952844924 UDJDIXMRKHAJKO-XGFWRYKXSA-N 305.338 -0.568 0 40 DBAB biogenic,in-vitro Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 1260113554 ALMFQKCFPCKIND-UHFFFAOYSA-N 322.394 -0.006 0 40 DBAB COCCN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565543898 AKNBWKJPXKMNKA-QSLWVIQJSA-N 308.378 -0.168 0 40 DBAB CCn1cc(S(=O)(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(N)n1 37559941 MYYWLHXPHJIPEK-MRVPVSSYSA-N 322.412 -0.707 0 40 DBAB Cn1cc(/C=C/C(=O)/N=c2\sccn2C)c(=O)n(C)c1=O 58406643 LFTHVITYAMRWEL-KVRWSMDKSA-N 306.347 -0.375 0 40 DBAB CC[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1N1CCOCC1 84736073 PUINBMCFYHYYLD-GXTWGEPZSA-N 320.393 -0.037 0 40 DBAB O=C(NCc1nnc2n1CCC2)NC[C@@H]1CCS(=O)(=O)C1 89893901 COLPCLIMKNKOBG-VIFPVBQESA-N 313.383 -0.542 0 40 DBAB O=C(Cn1ncccc1=O)N1CC[C@H](Oc2cnccn2)C1 225795153 GIMAWAAMFXZWNN-NSHDSACASA-N 301.306 -0.287 0 40 DBAB O=c1nc(O)ccn1[C@H]1CCN(Cc2c[nH]cn2)CC[C@@H]1O 257280200 OJXZIZPXTKHNDX-RYUDHWBXSA-N 305.338 -0.130 0 40 DBAB CCOCC(=O)N1Cc2ccnn2[C@@H](C(=O)NCCOC)C1 585094667 WVJJBGDDIHMZST-GFCCVEGCSA-N 310.354 -0.435 0 40 DBAB COc1cccc(CN2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 643585922 CVNOAJYTFQIMIA-ZACQAIPSSA-N 322.405 -0.067 0 40 DBAB O=C1NCCCNCCCNCCCNC(=O)c2cccc1n2 6002883 HALGKHJEMQDVIQ-UHFFFAOYSA-N 319.409 -0.096 0 40 DBAB Nc1nc(CN2CCN(C=O)CC2)nc(N2CCCCC2)n1 19944450 AXCHTFLNZITCTQ-UHFFFAOYSA-N 305.386 -0.282 0 40 DBAB O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1c1cncnc1 96053664 CXUQBOTXHCFDTM-CABZTGNLSA-N 308.363 -0.137 0 40 DBAB O=C(CN[C@@H]1COC[C@@H](O)[C@H]1O)N[C@@H]1CCCc2ccccc21 643585342 ALNTVOHOAPOGKX-ANQUJSFKSA-N 320.389 -0.110 0 40 DBAB Cn1c(N)c(Sc2nnnn2-c2ccccc2)c(=O)[nH]c1=O 2434587 CBSLAESBEGIFLH-UHFFFAOYSA-N 317.334 -0.217 0 40 DBAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2585937 IHNHAHWGVLXCCI-ZDEQEGDKSA-N 318.278 -0.299 0 40 DBAB CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 3447911 XHVAYCQYFXIZPB-UHFFFAOYSA-N 316.361 -0.078 0 40 DBAB CN1CCN(C2CCN(CC(=O)N3CCOCC3)CC2)C1=O 75131428 BUXWXAHMUSTFHM-UHFFFAOYSA-N 310.398 -0.323 0 40 DBAB COC(=O)c1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1 32774694 UYKUWMZPTNNZIA-GFCCVEGCSA-N 308.334 -0.355 0 40 DBAB CN(C)CCNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44903695 MUACCRKBKGVOGM-UHFFFAOYSA-N 317.353 -0.507 0 40 DBAB CC[C@H](C)NC(=O)CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 52718251 ZZWXLYZUKNJYKU-WDEREUQCSA-N 319.427 -0.864 0 40 DBAB CC(C)NC(=O)CNC(=O)N1CCN(c2ncccn2)CC1 54399072 CTOHHBVINPFSKC-UHFFFAOYSA-N 306.370 -0.167 0 40 DBAB C[C@]1(C(N)=O)CN(C(=O)c2cccc(-n3cnnc3)c2)CCO1 72379787 FRIDYMCPGQXPOD-OAHLLOKOSA-N 315.333 -0.016 0 40 DBAB CN1C(=O)[C@@H](NC(=O)C(=O)N2CCOCC2)c2ccccc21 101442654 HMWFQLQTRFMCOV-LBPRGKRZSA-N 303.318 -0.321 0 40 DBAB O[C@@H](CN1CCOCC1)CN1CCC[C@H](Cn2cncn2)C1 106666264 NHHFSWNRXCAQPP-GJZGRUSLSA-N 309.414 -0.317 0 40 DBAB O=C(NCCn1nnc2ccccc2c1=O)c1ccc[nH]c1=O 225796493 UJKNDSFCTWJYPH-UHFFFAOYSA-N 311.301 -0.090 0 40 DBAB CNC(=O)[C@@]1(C)CN(C(=O)CCc2cc(OC)no2)CCO1 257338826 YZBZMCPYLKTIBN-CQSZACIVSA-N 311.338 -0.021 0 40 DBAB C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C\c1ccco1)C(=O)O 299888653 RVYAXJAXQULNIF-AYJVNQGNSA-N 324.289 -0.158 0 40 DBAB Cn1cc(S(=O)(=O)N2CCN(c3ccccn3)C(=O)C2)cn1 1259825536 HCGXYLYZMJOAPR-UHFFFAOYSA-N 321.362 -0.147 0 40 DBAB Nc1nc(N)c(NC(=O)CNc2ccc(C(=O)O)cc2)c(N)n1 1719693 LMRVFOSWNYQAEH-UHFFFAOYSA-N 317.309 -0.028 0 40 DBAB CN(C)c1ccc(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 4366927 ONMPPZRSGPJSDF-MRTXSQPYSA-N 315.391 -0.355 0 40 DBAB Cc1cccn2c(=O)c(C=O)c(N3CCN(CCO)CC3)nc12 33373458 ACVMEIFXOIXIJA-UHFFFAOYSA-N 316.361 -0.070 0 40 DBAB CCOC(=O)N1CCN(C(=O)CN2CSCC2=O)CC1 40465319 FASZOCHEBCSDSE-UHFFFAOYSA-N 301.368 -0.180 0 40 DBAB Cc1ccn(CCNc2c(N3CCN(C)CC3)c(=O)c2=O)n1 101675810 GUDSBTFKYPJQEP-UHFFFAOYSA-N 303.366 -0.349 0 40 DBAB CNC(=O)C[C@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 247931153 FVUBJOLLWYPLKW-ZDUSSCGKSA-N 305.382 -0.002 0 40 DBAB Cn1cncc1C(=O)N[C@@H]1CC[C@H](O)[C@@H](N2CCCCC2)[C@@H]1O 257258132 KSMIDRWECNYSGW-FAAHXZRKSA-N 322.409 -0.111 0 40 DBAB CN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H]1COC[C@@H](O)[C@H]1O 1615131792 ZYHUFVBKRGDISY-JYILRKAJSA-N 309.318 -0.595 0 40 DBAB Cc1cc(N(C)C)nc(N2CCN([C@H]3COC[C@@H]3O)CC2)n1 2087122224 LQDIUFWSTNDINN-STQMWFEESA-N 307.398 -0.267 0 40 DBAB C[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccn1 8777098 PGEJELIUXKGXJF-VIFPVBQESA-N 324.362 -0.482 0 40 DBAB O=C1CN(S(=O)(=O)CCn2nnc3ccccc32)CCN1 10495450 QDPIUSYNGVOZSF-UHFFFAOYSA-N 309.351 -0.807 0 40 DBAB COCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC 32747397 UFUDUZYUHSNMAJ-UHFFFAOYSA-N 315.351 -0.280 0 40 DBAB CN(C)C(=O)N1CCN(Cn2nc3ccccn3c2=O)CC1 44933798 OQANAIBSQYEDDI-UHFFFAOYSA-N 304.354 -0.247 0 40 DBAB CCO[C@@H]1O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 76932291 GSAINKDJWMWPIU-CRKLEZHESA-N 323.309 -0.598 0 40 DBAB biogenic,in-vitro Cn1cc(S(=O)(=O)N[C@@H]2C=C[C@@H](C(=O)O)C2)cc1C(N)=O 92181761 JJEJBVZVXZXASV-HTQZYQBOSA-N 313.335 -0.568 0 40 DBAB CCc1nnc2n1C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)CC2 97198241 SEOIPMJFKHFAKF-VHSXEESVSA-N 312.395 -0.294 0 40 DBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]12 100166215 FBRLBIDHJMXJSN-QWRGUYRKSA-N 315.285 -0.121 0 40 DBAB O=C(/C=C/c1cccnc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257235556 GYIJONWHNVZFEG-LRPXVYOUSA-N 303.362 -0.001 0 40 DBAB COc1cncc(S(=O)(=O)N2CCO[C@H](C)[C@H]2C(=O)O)c1 542841039 CIGTVLCWHGMLMW-KCJUWKMLSA-N 316.335 -0.047 0 40 DBAB Cn1c(N)c(C(=S)NC(=O)c2ccco2)c(=O)n(C)c1=O 3371687 JRRBHCDYDPAZRL-UHFFFAOYSA-N 308.319 -0.635 0 40 DBAB C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC(N)=O 4493118 XLOWEPWBBPGDCB-SSDOTTSWSA-N 318.289 -0.408 0 40 DBAB CCOC(=O)C1(C(=O)OCC)COC(=O)[C@](O)(CC)[C@@H]1O 5084674 ASUADFKBMVMBMW-OQPBUACISA-N 304.295 -0.842 0 40 DBAB O=C(NC(CO)(CO)CO)c1c(F)c(F)c(F)c(F)c1F 5479794 XPQDVDZVDOJIHT-UHFFFAOYSA-N 315.194 -0.172 0 40 DBAB O=C(NCCn1nnn(-c2cccs2)c1=O)c1cnccn1 12186765 USSZYKFDGHTFFK-UHFFFAOYSA-N 317.334 -0.290 0 40 DBAB CN1N=C(C(=O)NCCNC(=O)c2cccn2C)CCC1=O 23003363 LVORWGSKHMPSPK-UHFFFAOYSA-N 305.338 -0.521 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCCNC2=O)C1 42482910 ZCYADEGYOYIWKS-WDEREUQCSA-N 317.411 -0.557 0 40 DBAB CCN1CCN(CCNC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 65452529 IRESMYKDEDDCAO-LBPRGKRZSA-N 318.443 -0.890 0 40 DBAB COc1ccc(S(=O)(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 72379508 HBZRJOXBVSTDFT-CYBMUJFWSA-N 314.363 -0.040 0 40 DBAB COC(=O)[C@@H](O)CNS(=O)(=O)c1ccc2c(c1)CCO2 89401259 KPRZRTFZJZTFDK-JTQLQIEISA-N 301.320 -0.566 0 40 DBAB O=C(NCCN1CCOCC1)[C@H](c1ccccc1)n1cnnn1 96232561 NNIADHBOBICETG-AWEZNQCLSA-N 316.365 -0.289 0 40 DBAB CC(=O)NCC(=O)N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O 257270947 MWGXKWCNTHXKQL-UMVBOHGHSA-N 313.398 -0.757 0 40 DBAB O=C(NCCCN1CCOCC1)C(=O)NCCc1ccccn1 298090651 HFKYKGDEIBERRV-UHFFFAOYSA-N 320.393 -0.421 0 40 DBAB O=C([C@@H]1CN(C(=O)C2CC(O)C2)[C@H]2CCO[C@@H]21)N1CCCC1 1565554512 TWWDZIQBFGVRPV-MYXTYHMWSA-N 308.378 -0.004 0 40 DBAB COC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)cc1 3061441 DJIGIZLAQVWLDE-UHFFFAOYSA-N 300.336 -0.437 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1 72269668 IEKNHEJZQVMSIK-ZDUSSCGKSA-N 308.382 -0.060 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 95461032 OIJNOVVKAAFSSV-RYUDHWBXSA-N 319.427 -0.728 0 40 DBAB O=C(NCCn1c(=O)[nH]c2ccsc2c1=O)c1cnc[nH]1 225806611 HVGIMDIZRQJXHW-UHFFFAOYSA-N 305.319 -0.096 0 40 DBAB C[C@H](Sc1ncccn1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 8734200 CFMAXNHCWXTRTB-ZETCQYMHSA-N 321.362 -0.180 0 40 DBAB NS(=O)(=O)c1ccc(CCN[C@@H]2CCS(=O)(=O)C2)cc1 40177493 WEELAFSLHDKULH-LLVKDONJSA-N 318.420 -0.347 0 40 DBAB COc1ccc(CCC(=O)NC(C(N)=O)C(N)=O)cc1Cl 42789840 WZNAPRKLUBWIMU-UHFFFAOYSA-N 313.741 -0.263 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)N3CCO[C@@H]4CCC[C@@H]43)cnc21 53373926 KOOBTGVJWVVXGF-NWDGAFQWSA-N 317.349 -0.090 0 40 DBAB CC(=O)NCCNC(=O)CN1CCO[C@H](Cn2cc(C)cn2)C1 69581880 MZTBCFULSNGZBG-AWEZNQCLSA-N 323.397 -0.855 0 40 DBAB CN1C[C@H](C(=O)O)CN2CCN(Cc3nccn3C)C[C@H]2C1 306123763 AWBXJZXDEZCBHO-QWHCGFSZSA-N 307.398 -0.448 0 40 DBAB Cc1nc(Cn2nc3n(c(=O)c2=O)CC[C@]32CCNC2)cs1 306135296 OMTKWVBXVQRYRT-AWEZNQCLSA-N 319.390 -0.147 0 40 DBAB CC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(C)=O)C[C@H]2CN1C(C)C 2332242007 LUYHUVADPQGRHF-IHRRRGAJSA-N 310.398 -0.679 0 40 DBAB C[C@@H](NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21)C(=O)O 4090651 QHHWHNPCQJUSLJ-MRVPVSSYSA-N 320.305 -0.256 0 40 DBAB biogenic CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O1 5080463 VDVHAPVSQCJZHA-SYKDKJQZSA-N 323.309 -0.888 0 40 DBAB COC(=O)/C=c1\sc2n(c1=O)CN(Cc1ccccc1)CN=2 13778745 GEEDXQZHCIMFDC-GHXNOFRVSA-N 317.370 -0.086 0 40 DBAB CNC(=O)CN1C(=O)c2cc(OC)c(OC)cc2S1(=O)=O 58298193 UZKJPKFARSGPDM-UHFFFAOYSA-N 314.319 -0.406 0 40 DBAB CC[C@]1(C)NC(=O)N(NC(=O)CN[C@@H](C)Cn2cccn2)C1=O 69594931 JDQMIQDEIYOIRO-HZMBPMFUSA-N 322.369 -0.387 0 40 DBAB C[C@H]1CN(C(=O)Cn2ncn3nccc3c2=O)C[C@@H]1N(C)C 78895543 MDWCYGWIOFVUBU-JQWIXIFHSA-N 304.354 -0.701 0 40 DBAB CS(=O)(=O)N1C[C@H]2OC[C@@H](CC(=O)N3CCCO3)[C@H]2C1 96219028 DLAXQEOSIMSRBY-GMTAPVOTSA-N 304.368 -0.553 0 40 DBAB COC(=O)C1[C@@H]2CN(S(=O)(=O)c3c(C)nn(C)c3F)C[C@@H]12 238855064 QHMDDMYTFSEZRH-HTQZYQBOSA-N 317.342 -0.093 0 40 DBAB COc1cccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1 257209527 BQTGBRPGWXFBDP-CHWSQXEVSA-N 300.380 -0.009 0 40 DBAB CC(=O)N1CCN(C(=O)c2cn(C)nc2C)C[C@@H](C(N)=O)C1 257245132 IOEBHAVWPHUXPB-NSHDSACASA-N 307.354 -0.866 0 40 DBAB CCS(=O)(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C 306134063 NCVCQSDMDBAAGH-LLVKDONJSA-N 320.411 -0.468 0 40 DBAB CO[C@@H]1CCN(C(=O)CCN2CCOCC2)C[C@H]1CC(N)=O 585277000 RFJKPPIXOUSGOT-CHWSQXEVSA-N 313.398 -0.552 0 40 DBAB O=C1NCCC[C@@H]1N1CCC(NS(=O)(=O)C2CC2)CC1 1849771011 JKCKCGJRVKXDCF-LBPRGKRZSA-N 301.412 -0.189 0 40 DBAB C[C@@H](NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)O 1576092 VWPKWOHWTBYMEQ-KOLCDFICSA-N 310.306 -0.137 0 40 DBAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12 5183452 IRMAJLOQSUEFAN-SSDOTTSWSA-N 318.289 -0.076 0 40 DBAB O=C(Cn1nnc2ccccc2c1=O)N[C@H]1CCS(=O)(=O)C1 5462405 DSUJLXADJYODHK-VIFPVBQESA-N 322.346 -0.905 0 40 DBAB Cc1cc(C)c(CNC(=O)CN2C(=O)CN(C)C2=O)c(=O)[nH]1 7118395 QZPHIBOVPROAKY-UHFFFAOYSA-N 306.322 -0.498 0 40 DBAB Cn1ccc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)n1 9335960 BUVCLXIZKSADFB-UHFFFAOYSA-N 316.364 -0.132 0 40 DBAB CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1 20465712 ZGVASNZLOPWVQG-ZOBORPQBSA-N 315.414 -0.331 0 40 DBAB biogenic,in-vitro CCCn1c(N)c(C(=O)CSCC(=O)OC)c(=O)[nH]c1=O 22127840 VYYXQGOXFTWDHR-UHFFFAOYSA-N 315.351 -0.382 0 40 DBAB Cc1nn(C)c2ncc(NC(=O)C[C@H]3NC(=O)NC3=O)cc12 42944683 QGCSIWYKOYIOHM-SECBINFHSA-N 302.294 -0.187 0 40 DBAB CC(C)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C 62720578 LBCICIVUXQWZKG-UHFFFAOYSA-N 320.397 -0.501 0 40 DBAB CS(=O)(=O)NCCCN1Cc2ccccc2C[C@H]1C(N)=O 71828113 GIUOUGWIEAHMGG-ZDUSSCGKSA-N 311.407 -0.162 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3cnc(C)cn3)C2)CN1C 248023504 KKRJCRBGWXFLHO-LBPRGKRZSA-N 319.365 -0.944 0 40 DBAB O=C(O)CNc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 526059740 APXBGFJKKWENNW-LLVKDONJSA-N 317.301 -0.056 0 40 DBAB CN1C[C@H]2CN(C(=O)CN3CCOCC3)CC[C@@H]2OCC1=O 2037985426 JNKWGMPSWFBURT-STQMWFEESA-N 311.382 -0.976 0 40 DBAB CC(=O)N[C@H]1CCN2C(=O)[C@H](Cc3cccs3)NC(=O)[C@H]12 3838961 AKIWEIPDJAXUOK-SRVKXCTJSA-N 307.375 -0.105 0 40 DBAB biogenic,in-vitro CCCC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 4751728 GWVBOBYCKWACFZ-MXWKQRLJSA-N 312.322 -0.163 0 40 DBAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)NC(=O)[C@@H]12 6296265 AMADNQDNEVNUMM-NTKGCBCNSA-N 309.274 -0.575 0 40 DBAB CCn1cc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cn1 27920966 UWPRMYBXSSXKTC-AATRIKPKSA-N 303.322 -0.048 0 40 DBAB CN1CCN(C(=O)COc2ccc(-n3cnnn3)cc2)CC1 27976034 PXVVBZWHJCFCIK-UHFFFAOYSA-N 302.338 -0.185 0 40 DBAB CN(C)C(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 33775295 AJLOVJNEBNIGKX-UHFFFAOYSA-N 312.414 -0.172 0 40 DBAB CN1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1 36092619 YSNVTIWGRYXIRF-UHFFFAOYSA-N 324.406 -0.187 0 40 DBAB CN(C)c1cc(CNC(=O)Cn2ccc(=O)[nH]c2=O)ccn1 47588117 HTSGAIPFQIWTRS-UHFFFAOYSA-N 303.322 -0.686 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C)CC1 78896110 ADALNMAITKYTPN-JSGCOSHPSA-N 317.455 -0.485 0 40 DBAB CS(=O)(=O)NC[C@H]1Cn2nnc(-c3cncnc3)c2CO1 96069407 OLUKLSRMBLLGFN-VIFPVBQESA-N 310.339 -0.817 0 40 DBAB O=CNCCCCCCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21 217401798 LCZSVMHECCXPLZ-GHMZBOCLSA-N 303.384 -0.516 0 40 DBAB O=C(CN1CCOC1=O)NCc1nc(-c2cc[nH]c(=O)c2)no1 225802610 WNHGQQBVHFLAMR-UHFFFAOYSA-N 319.277 -0.507 0 40 DBAB CN1CCN(C(=O)Cn2nnc3ccccc32)C[C@@H](C(N)=O)C1 257236038 HAOHHVSXSYTKPU-NSHDSACASA-N 316.365 -0.693 0 40 DBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)c3ccon3)[C@H]2O)CC1 585260801 DJUBRFGAFAEYKE-MRVWCRGKSA-N 322.365 -0.540 0 40 DBAB CN(C)c1ccnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1 1889108510 YCKLNWRDXAGOMS-GFCCVEGCSA-N 321.381 -0.393 0 40 DBAB CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O 4011866 SKOZFDIGKDPQBO-AHDPXTMNSA-N 311.334 -0.853 0 40 DBAB biogenic,in-vitro CCNS(=O)(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 69743542 SAJZDYXUUVGWQW-NSHDSACASA-N 305.400 -0.589 0 40 DBAB CC(=O)N1CCN(c2c(NCc3ccncc3)c(=O)c2=O)CC1 101442307 IGJXRXJNZYQTED-UHFFFAOYSA-N 314.345 -0.042 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C1=O 225381242 VZXIKXBWAXBLCG-OLZOCXBDSA-N 316.361 -0.930 0 40 DBAB biogenic,in-vitro Cc1ccccc1S(=O)(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O 643551198 PRBAMTNIGGUCPK-WZRBSPASSA-N 301.364 -0.358 0 40 DBAB COCCNc1nc(O)c2c(n1)NC(=O)[C@@H](CC(=O)OC)C2 1548338358 QWKLVEWJHRTJLH-SSDOTTSWSA-N 310.310 -0.086 0 40 DBAB CN(C)CC(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1 2055772338 ZXJOKCASNVJURU-UHFFFAOYSA-N 307.398 -0.149 0 40 DBAB O=C(CN1C(=O)CCC1=O)Nc1cccc2c1C(=O)NC2=O 4078730 ICBGDABTHZCPDN-UHFFFAOYSA-N 301.258 -0.342 0 40 DBAB C[C@H](Oc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCOCC1 5018687 HJKHBQQZFVKMIM-JTQLQIEISA-N 314.363 -0.040 0 40 DBAB COCCNC(=O)c1ccccc1NC(=O)C(=O)NCCO 9482126 DUHWVPLXZCJMLP-UHFFFAOYSA-N 309.322 -0.890 0 40 DBAB CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@H](O)[C@@H]1O 16124939 SKOZFDIGKDPQBO-BTFPBAQTSA-N 311.334 -0.853 0 40 DBAB O=C(O)CN(CC(=O)N1CCN(CCO)CC1)c1ccccc1 34926585 YFEZNKRIRBGJEN-UHFFFAOYSA-N 321.377 -0.286 0 40 DBAB NC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCO1 41161972 KABBTMNZZHCTML-JTQLQIEISA-N 314.363 -0.194 0 40 DBAB COCCN(CC(N)=O)S(=O)(=O)N(C)C1CCCCC1 58217941 TWSORANUGUAACL-UHFFFAOYSA-N 307.416 -0.071 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(=O)[nH]cnc2c1 71283135 NTJOHOQLHODLQS-VIFPVBQESA-N 307.331 -0.160 0 40 DBAB CCN(CC)C(=O)[C@H](C)NC(=O)NCCN1CCOCC1 71913565 WWNZLFTUUVKWES-LBPRGKRZSA-N 300.403 -0.125 0 40 DBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1O 257235520 GYEVLRNEDRMWSC-GHMZBOCLSA-N 320.317 -0.301 0 40 DBAB O=C(CCN1CCOCC1)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257334582 YGNUYXWVYMAOMK-UMVBOHGHSA-N 308.382 -0.214 0 40 DBAB CN(C)CC[C@](C)(O)CNC(=O)c1ccnc(N)c1[N+](=O)[O-] 568232279 KBDXKJGGCRIUTG-ZDUSSCGKSA-N 311.342 0.005 0 40 DBAB COCCN(C)S(=O)(=O)N1CC[C@@H](C(=O)O)C(F)(F)C1 568378527 LLLJREVHILPAET-QMMMGPOBSA-N 316.326 -0.149 0 40 DBAB COCCN1C[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]2C1=O 1565556456 UDNXVVBYADJPRA-NEPJUHHUSA-N 319.361 -0.438 0 40 DBAB CC(=O)N[C@H]1[C@H](Oc2ccc(C)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O 4275843 XLMQIFNHFQBSND-VYDRJRHOSA-N 311.334 -0.682 0 40 DBAB CCS[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(O)ncnc21 8652318 BFOSZVTVVAYRJS-GTBBIVDNSA-N 312.351 -0.096 0 40 DBAB CN(C)[C@@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)c1ccco1 48277532 KKNTYUFYAUJJAF-NSHDSACASA-N 320.349 -0.441 0 40 DBAB COCCOC1CN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)C1 75093723 GTNYUBKCMBTUQQ-PHIMTYICSA-N 308.400 -0.312 0 40 DBAB O=C1NC[C@@H]2CN(c3nccc(C(F)(F)F)n3)CCN2C1=O 79046700 CKXHFISDQKRFFF-SSDOTTSWSA-N 315.255 -0.358 0 40 DBAB Cn1nc(C(=O)N2CCN(C[C@H](O)C3CC3)CC2)ccc1=O 85436565 RURAEARKMGHIRP-ZDUSSCGKSA-N 306.366 -0.691 0 40 DBAB O=C(C1CCCCC1)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O 217344163 LGPYIDXSCRKDCL-RYUDHWBXSA-N 305.396 -0.455 0 40 DBAB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1 3315224 YBWUYYVFHIGKPL-LDYMZIIASA-N 301.320 -0.096 0 40 DBAB Cn1nc(C(=O)NC[C@H]2CCCO2)c2c1CCS(=O)(=O)C2 41070493 HURLRRMETMWKKY-SECBINFHSA-N 313.379 -0.200 0 40 DBAB CNC(=O)[C@@H](NC(=O)CN(CC(N)=O)C(C)C)c1ccccc1 51967009 OAZROKGEUJFTTJ-HNNXBMFYSA-N 320.393 -0.214 0 40 DBAB Cc1ccc(S(=O)(=O)NCCNC(=O)Cn2cnnn2)cc1 65592665 WXWZKKRKBVTVFB-UHFFFAOYSA-N 324.366 -0.924 0 40 DBAB COc1cccc(NC(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)c1 79046176 SPRXHWYXRVOTQC-NSHDSACASA-N 318.333 -0.130 0 40 DBAB NC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3ccnnc3)[C@H]2C1 107202736 BZLAMKBYRSSILV-SDDRHHMPSA-N 305.338 -0.378 0 40 DBAB CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(C(=O)c3ccco3)C[C@@H]21 247537065 QUIUXEFAFLNAEH-CKYFFXLPSA-N 314.363 -0.084 0 40 DBAB CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)CN)C1 257292959 QNOYYKSMFIUIQE-VIFPVBQESA-N 300.384 -0.447 0 40 DBAB CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C 529520299 PYRCOGCXIJRAIN-ROUNHJLISA-N 305.396 -0.026 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C 575420508 CJKWIQYSVGQCSI-NEPJUHHUSA-N 319.404 -0.260 0 40 DBAB COC(=O)c1c(C(N)=O)n[nH]c1[C@H]1OC[C@@H]2OC(C)(C)O[C@H]21 4973049 LPTRLXOCHNBPCH-MPWNKIQUSA-N 311.294 -0.113 0 40 DBAB NC(=O)CSc1ccccc1NC(=O)CN1CCNC(=O)C1 17288732 KOWHUVCSJASSBE-UHFFFAOYSA-N 322.390 -0.366 0 40 DBAB O=C1NC(=O)C2(Cc3ccccc3N3CCOC[C@H]32)C(=O)N1 18067756 XJWUVBRHULWDRE-NSHDSACASA-N 301.302 -0.200 0 40 DBAB biogenic NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 28249607 SKVWIEYTGWQJHJ-UHFFFAOYSA-N 324.362 -0.258 0 40 DBAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)NC[C@@H]3CCOC3)cnc21 42060063 DGWSLXRBDBGIIC-VIFPVBQESA-N 318.333 -0.129 0 40 DBAB CC(C)n1cnc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 97021173 QWTGWYNIEPWDPM-VIFPVBQESA-N 307.397 -0.071 0 40 DBAB CNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1F 226686629 LTBXVAALARBZPF-UHFFFAOYSA-N 320.342 -0.125 0 40 DBAB C[C@@]1(O)CCN(c2ncccn2)C[C@H]1n1ccc(O)nc1=O 257303565 SHSCRBTUTNSEJM-QMTHXVAHSA-N 303.322 -0.059 0 40 DBAB C[C@H](O)CNS(=O)(=O)C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)CCO1 521396977 AMRWQLTYSGSVDL-FIQHERPVSA-N 320.411 -0.830 0 40 DBAB O=C(C[C@H]1CCS(=O)(=O)C1)NCCc1nnc2n1CCC2 40092382 CCRAEEVQAQZHQR-SNVBAGLBSA-N 312.395 -0.292 0 40 DBAB COC[C@@H](C)N(C)C(=O)Cn1nnn(-c2cccs2)c1=O 40553979 GBAJXNSQSBRUGZ-SECBINFHSA-N 311.367 -0.016 0 40 DBAB CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)O 72314404 FBEQYBTZXJBEGX-SSDOTTSWSA-N 309.326 -0.271 0 40 DBAB CN1CC(=O)N(CCCC(=O)N[C@@H]2CCc3nccn3C2)C1=O 75572944 HIIBCGFBBZFEIQ-LLVKDONJSA-N 319.365 -0.012 0 40 DBAB COCC(=O)N[C@@H]1COCCC12CCN(S(C)(=O)=O)CC2 96219033 VOVKKQKKVIEPAQ-LLVKDONJSA-N 320.411 -0.420 0 40 DBAB COCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 9369226 AQCVVHXCPKJWGE-UHFFFAOYSA-N 300.340 -0.846 0 40 DBAB NC1=N[C@]2(N=C(N3CCOCC3)N1)C(=O)Nc1ccccc12 19332732 PNKFEWKDZKZHEA-CQSZACIVSA-N 300.322 -0.602 0 40 DBAB O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)OCO2 28284234 SJPBOOASRQXRFD-UHFFFAOYSA-N 317.301 -0.028 0 40 DBAB COc1cc(N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)nc(C)n1 56900964 GNHVXRMGXYAYBK-NSHDSACASA-N 319.365 -0.279 0 40 DBAB C[C@H](C(=O)NC[C@H]1CCCO1)N1CCO[C@H](Cn2cncn2)C1 69981612 WPXUIRJBYIBBPC-MCIONIFRSA-N 323.397 -0.337 0 40 DBAB Cc1n[nH]c([C@@H]2CN(C[C@H](O)CN3CCCC3=O)CCO2)n1 76051530 MRTNOUXUNUFAIX-RYUDHWBXSA-N 309.370 -0.530 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N[C@H](C)Cn2ccnc2)CC1 89904431 FLVBMUADAVUWEX-CYBMUJFWSA-N 322.413 -0.265 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCn2nc3c(c2C1)CCC3 245015331 LWSRCHZHSDMCDP-UHFFFAOYSA-N 312.395 -0.236 0 40 DBAB CC(=O)N1CCN(C(=O)c2scnc2C)C[C@H](C(N)=O)C1 257236077 HAROFWRTGKVTFJ-SNVBAGLBSA-N 310.379 -0.143 0 40 DBAB CNC(=O)C[C@@]1(OC)COCCN(Cc2cnc(NC)nc2)C1 585279370 LDNXMIQDJNGIML-HNNXBMFYSA-N 323.397 -0.128 0 40 DBAB COCCN1CC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O 1565542082 LEEHFMFHBTUQJH-QWRGUYRKSA-N 307.354 -0.618 0 40 DBAB C[C@@]1(c2ccc(OCC(N)=O)cc2)NC(=O)N(CC(=O)O)C1=O 3415921 YGHFMUMNUYJCDA-AWEZNQCLSA-N 321.289 -0.598 0 40 DBAB C[C@H]1CN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)CCO1 40498046 HDZRGUUABXTIHA-QMMMGPOBSA-N 304.306 -0.517 0 40 DBAB Cn1ncc2c(NCC(=O)N[C@H]3CCS(=O)(=O)C3)ncnc21 52401344 XXINBLGRZKDCPW-QMMMGPOBSA-N 324.366 -0.922 0 40 DBAB Cn1nc(C(=O)NC2CC2)cc1OCC(=O)N1CCOCC1 57312478 KVPOTTOFMQMOIY-UHFFFAOYSA-N 308.338 -0.450 0 40 DBAB O=S(=O)(NCc1ccnc(-n2cccn2)c1)N1CCOCC1 65433755 UFORBXHWEMLSAE-UHFFFAOYSA-N 323.378 -0.066 0 40 DBAB CCS(=O)(=O)CC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69966664 AKHSMIWPYGFRMA-GFCCVEGCSA-N 320.455 -0.028 0 40 DBAB CS(=O)(=O)N1CCN(Cn2nc3c(cc2=O)CCC3)CC1 72403567 NBFARFROKYLFAY-UHFFFAOYSA-N 312.395 -0.733 0 40 DBAB CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@]2(COCC2CC2)C1 96108745 LOQCEVDSJWSEGV-TZMCWYRMSA-N 317.407 -0.067 0 40 DBAB COc1cc(=O)n(C)cc1C(=O)NCCCn1ncccc1=O 225651557 MYMOUJCBQMOYHM-UHFFFAOYSA-N 318.333 -0.229 0 40 DBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCc2cc(OC)no2)C1 257270939 MWGHPBHJGDUGBW-LLVKDONJSA-N 324.381 -0.248 0 40 DBAB CCOCC(=O)N1CCOC[C@@H]1c1[nH]ncc1S(C)(=O)=O 257281009 ONHDOESFGPIEPS-SECBINFHSA-N 317.367 -0.250 0 40 DBAB CCc1noc(CCC(=O)N2CCO[C@@](C)(C(=O)NC)C2)n1 257303478 SHKUEENRTKVINQ-CQSZACIVSA-N 310.354 -0.072 0 40 DBAB O=C(NC[C@]1(O)CN(c2ncccn2)C[C@H]1O)c1ccccn1 257328269 XEXJDMXDRJLLDQ-DOMZBBRYSA-N 315.333 -0.786 0 40 DBAB COc1cc(N2CCN([C@@H]3CCN(C)C3=O)CC2=O)ccn1 1776007847 HQWUCVZNITWBAH-GFCCVEGCSA-N 304.350 -0.031 0 40 DBAB COc1ccccc1CNC(=O)C(=O)NCCN1CCOCC1 23972591 NDKDHWWDCNEDNZ-UHFFFAOYSA-N 321.377 -0.240 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(-n2cnnn2)c1 48274459 BHOCGFLBHXLADX-SNVBAGLBSA-N 307.335 -0.421 0 40 DBAB O=C1CNC(=O)N1CC(=O)N1CCCC[C@@H]1Cn1cccn1 72279912 VSQJCWMERRZNCW-LLVKDONJSA-N 305.338 -0.184 0 40 DBAB C[C@H](O)[C@@H](NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)O 75241318 NSZKLTCPOZLXRQ-VHSKPIJISA-N 320.301 -0.379 0 40 DBAB COCCN1CCCn2c(nc(CNC(=O)COC)cc2=O)C1 96197631 FSPLWUGHOJMNGC-UHFFFAOYSA-N 324.381 -0.642 0 40 DBAB CCN1CCC[C@@H]1CNc1c(N2CCN(C)CC2)c(=O)c1=O 101683150 UEKGUCQSORPCIZ-GFCCVEGCSA-N 306.410 -0.069 0 40 DBAB C[C@H](O)CN1CCN(CCCS(=O)(=O)N(C)C)C[C@@H]1C 106868177 IIELZYWKSZRWJR-STQMWFEESA-N 307.460 -0.345 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(CC(=O)NCC3CC3)C[C@@H]2C)CC1 107058174 ISZASZLRQNJZPR-XJKSGUPXSA-N 322.453 -0.003 0 40 DBAB O=C(Cn1cccn1)NC[C@@]1(O)CCN(c2cnccn2)C1 257269252 MPFNABJDUTWWSZ-AWEZNQCLSA-N 302.338 -0.569 0 40 DBAB CCN1C[C@@]2(COCCN(C(=O)C3(F)CC3)C2)OCC1=O 1614931978 IDUVPVQMNIODJU-CYBMUJFWSA-N 300.330 -0.035 0 40 DBAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H]1CCOC1 41370130 WDKWKBZHEZAYMJ-SNVBAGLBSA-N 303.318 -0.158 0 40 DBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 144239325 OLVPQODNAMPCJJ-ZIAGYGMSSA-N 312.391 -0.247 0 40 DBAB COC(=O)COc1ccc(S(=O)(=O)NCC(N)=O)cc1F 226746482 VZVYTAADSDPWFZ-UHFFFAOYSA-N 320.298 -0.859 0 40 DBAB COCC(=O)NC[C@@H]1CN(c2ncccn2)Cc2ccnn21 247810802 CMXZBQHZLKRIMZ-GFCCVEGCSA-N 302.338 -0.003 0 40 DBAB Cc1nnc(NC(=S)NC[C@@H]2CCS(=O)(=O)C2)s1 575420964 FVCSDVRSQKWOCE-ZETCQYMHSA-N 306.438 0.568 0 40 DBAB Cc1cn(CCCn2cnc3c(N)ncnc32)c(=O)[nH]c1=O 1588611 HCHYIVNRNZTHMI-UHFFFAOYSA-N 301.310 -0.343 0 40 DBAB Cn1cc(S(=O)(=O)Oc2ccccc2F)c(=O)n(C)c1=O 4338464 PRVVXNPMHIMFIH-UHFFFAOYSA-N 314.294 -0.009 0 40 DBAB CCN(CCCNC(=O)c1ccc[nH]c1=O)S(C)(=O)=O 48746710 MKUOMVRZCGSQPP-UHFFFAOYSA-N 301.368 -0.224 0 40 DBAB CCN(CC)C(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[nH]1 52799441 JPCZIWJBJXBXGR-UHFFFAOYSA-N 306.370 -0.043 0 40 DBAB CC(=O)NCCNC(=O)CN1CCCC[C@H]1Cn1cccn1 71875227 ZCJRAMJNKBNUCM-AWEZNQCLSA-N 307.398 -0.010 0 40 DBAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C(C)(C)S(C)(=O)=O)CC1=O 81368945 XAGHINQSWKXMSS-BBBLOLIVSA-N 302.396 -0.065 0 40 DBAB CCNC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1 226081400 YEVQTLFCIURMOK-LBPRGKRZSA-N 305.338 -0.058 0 40 DBAB Cn1ccnc1CN1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1 257205351 AYQLGTDCUYDWCD-CHWSQXEVSA-N 301.350 -0.210 0 40 DBAB CCS(=O)(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 257341514 ZKRLBFFGTNIRGA-MRVPVSSYSA-N 307.397 -0.048 0 40 DBAB Cn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O 514289196 ZQTISVCKARCYDW-GMXVVIOVSA-N 316.352 -0.021 0 40 DBAB biogenic,in-vitro Cc1cc(S(=O)(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)ccc1F 585286973 PPIDAKWWMCCIQE-WQAKAFBOSA-N 319.354 -0.219 0 40 DBAB CN1[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2OCCS1(=O)=O 1534640242 YWWNNMOLDDCWFU-NEPJUHHUSA-N 300.384 -0.735 0 40 DBAB O=C(NC[C@]1(OCCO)CCSC1)C(=O)Nc1ccon1 1565520422 SHLIVYHVPCGZDN-GFCCVEGCSA-N 315.351 -0.386 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(C[C@H]4CCCO4)[C@@H]3C2)n1 1565546190 VHFLUPRHEZNQFZ-UPJWGTAASA-N 321.381 -0.481 0 40 DBAB C[C@@]1(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 4110813 IBHIZKUNRVYAHP-GHMZBOCLSA-N 324.424 -0.560 0 40 DBAB O=C(NC1=NCC(=O)[C@H]2C(=O)NCCN12)c1ccc(F)cc1 20101017 FDWGJZWIWHCMLA-NSHDSACASA-N 304.281 -0.705 0 40 DBAB Cn1c(=O)c2ccc(C(=O)NC[C@H]3CCCO3)nc2n(C)c1=O 24538832 SWFCIFMPQSBRPG-SECBINFHSA-N 318.333 -0.459 0 40 DBAB O=c1cc(CO)oc(CN2CCN(c3ncccn3)CC2)c1O 52521535 LIQQXAHAGYQAJC-UHFFFAOYSA-N 318.333 -0.050 0 40 DBAB Cn1cnc(C(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)c1 257312803 UPOOAJQACKTQKR-MRVWCRGKSA-N 308.382 -0.236 0 40 DBAB C[C@@]1(O)CCN(Cc2ncc[nH]2)C[C@H]1n1ccc(O)nc1=O 257331707 XTXNYMPKRUECOL-QMTHXVAHSA-N 305.338 -0.130 0 40 DBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ncnc2[nH]cnc12 575424704 VSODPFLJNBNFEM-ZETCQYMHSA-N 310.339 -0.091 0 40 DBAB CCOc1c(C)cnc2c1c(=O)n(CC(=O)NC)c(=O)n2C 9571672 AGHJSTCUSCOMPG-UHFFFAOYSA-N 306.322 -0.452 0 40 DBAB CC1CCN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 16483581 OEDBDVRINNJEFA-SNVBAGLBSA-N 308.382 -0.031 0 40 DBAB CN(c1ccc(OCC(=O)NCCCO)cc1)S(C)(=O)=O 22230413 SXDJQVJKTXZJKG-UHFFFAOYSA-N 316.379 -0.040 0 40 DBAB O=C(C[C@@H]1NC(=O)NC1=O)NC1CCN(c2ncccn2)CC1 47118828 FEZFBFZZTZGYMI-JTQLQIEISA-N 318.337 -0.840 0 40 DBAB NC(=O)C(NC(=O)N[C@@H]1CCc2cc(Cl)ccc21)C(N)=O 56940265 RHLYHURZDJSTFE-SECBINFHSA-N 310.741 -0.034 0 40 DBAB CCn1ccnc1CN1CCN(CC(=O)N2CCOCC2)CC1 65608512 GCJCFIJQUKZORH-UHFFFAOYSA-N 321.425 -0.121 0 40 DBAB O=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)c1ccco1 67896156 HNAJRRBHEXQWDB-ZETCQYMHSA-N 311.225 -0.848 0 40 DBAB biogenic,in-vitro Cn1cccc1C(=O)N1CCN(C(=O)CN2CCOCC2)CC1 73323596 TXYMZJPFRDWAKX-UHFFFAOYSA-N 320.393 -0.358 0 40 DBAB CN(C)C(=O)N1CCO[C@]2(COCCN(S(C)(=O)=O)C2)C1 96049894 STRUCBYHFKITCD-GFCCVEGCSA-N 321.399 -0.969 0 40 DBAB Cn1cnc(CN2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)c1 257232458 GKXPQJVIHIFQLW-CHWSQXEVSA-N 302.338 -0.815 0 40 DBAB CC(C)N1CCN(C(=O)CCc2ccnn2C)C[C@@H]1C(N)=O 257336568 YPALMJLKVKIMOQ-CYBMUJFWSA-N 307.398 -0.241 0 40 DBAB Cn1cc(CN2Cc3ccnn3[C@H](CNS(C)(=O)=O)C2)cn1 585112105 LIZWZSIEJSBFJT-CYBMUJFWSA-N 324.410 -0.277 0 40 DBAB COCC(=O)N1C[C@H]2CN(c3ccc4nnc(C)n4n3)C[C@@H]2C1 1888844177 UDIFKPDTHYOLOM-VXGBXAGGSA-N 316.365 -0.026 0 40 DBAB Cn1cccc1C(=O)NC(=O)COC(=O)C1=NNC(=O)CC1 4363738 ZSPPSOOOGYMMDJ-UHFFFAOYSA-N 306.278 -0.909 0 40 DBAB NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5102961 RCGCERLKICGBMN-VIFPVBQESA-N 320.301 -0.161 0 40 DBAB C[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NC(N)=O 12764884 MOIOFZZDJBSOGF-QMMMGPOBSA-N 318.289 -0.477 0 40 DBAB COCCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H](C)O 13723421 IKOXLAZJCUXSNV-SNVBAGLBSA-N 323.349 -0.502 0 40 DBAB O=C(c1ccccc1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 25539735 XXLIEYXHMQWQSU-KBPBESRZSA-N 324.402 -0.398 0 40 DBAB O=C(Cn1nnn(-c2cccs2)c1=O)NC[C@@H]1CCOC1 41939084 ZVVHURGDMJIOLD-VIFPVBQESA-N 309.351 -0.357 0 40 DBAB Cn1c(CN2CCCC[C@@H]2Cn2cncn2)cc(=O)n(C)c1=O 71876281 HIPGMONFQLABAZ-GFCCVEGCSA-N 318.381 -0.270 0 40 DBAB CN1CCC(NC(=O)[C@@H]2CN(c3ncccn3)CCO2)CC1 72352788 VLESURUSNPCDQL-ZDUSSCGKSA-N 305.382 -0.108 0 40 DBAB CN(C)C(=O)CN1CCC[C@@]12CCCN(S(C)(=O)=O)C2 96214883 GDUDXEZJOXMLPE-ZDUSSCGKSA-N 303.428 -0.035 0 40 DBAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1nnnc1CCO 521394556 XSSOOOYMNXBHAE-NXEZZACHSA-N 310.358 -0.388 0 40 DBAB O=C(O)[C@H](C1CC1)N1CCN(CC(=O)N2CCOCC2)CC1 635015759 ILNJRJHHOMOLHF-AWEZNQCLSA-N 311.382 -0.674 0 40 DBAB CCCN(C(=O)Cn1cc(Cl)cn1)[C@@H]1COC[C@@H](O)[C@H]1O 643585639 VAJHYMWGTJECGZ-WZRBSPASSA-N 317.773 -0.104 0 40 DBAB COc1cc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)on1 1565553225 PCZAPYWIIUYWQD-IONNQARKSA-N 308.294 -0.402 0 40 DBAB CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@@H](NC(N)=O)[C@@H]1O 5181663 TVTOUVGXYCNZGO-VLJOUNFMSA-N 310.306 -0.405 0 40 DBAB Cc1nn(S(C)(=O)=O)c(C)c1S(=O)(=O)N1CCOCC1 8755021 FFYPMGXHGHKOSU-UHFFFAOYSA-N 323.396 -0.671 0 40 DBAB COC(=O)C(C)(C)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 32816766 HWNZVZGPDQNGMD-SECBINFHSA-N 306.384 -0.274 0 40 DBAB N[C@@H]1CCCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1 36297133 AEGYNQGSLPUGRR-SECBINFHSA-N 319.408 -0.554 0 40 DBAB Cc1nc(CN2CCN(C(=O)[C@H]3C[C@H](O)CN3)CC2)cs1 37818579 BGINKMUJIFEWCZ-QWHCGFSZSA-N 310.423 -0.181 0 40 DBAB C[C@H]1CN(C(=O)CN2CCCNC2=O)C[C@@H]1N1CCOCC1 76053742 XEGMHOSWIOCUST-STQMWFEESA-N 310.398 -0.419 0 40 DBAB C[C@H]1CN(C)CCN1C(=O)c1cnc2nc(O)[nH]c(=O)c2c1 89938425 WUDNHOXEVFFRRU-QMMMGPOBSA-N 303.322 -0.200 0 40 DBAB Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](C)O)S2)cc1 248070358 GODHYXNVUBFUCZ-RKIOXZFVSA-N 312.391 -0.217 0 40 DBAB CC(=O)N1CCO[C@](C)(C(=O)N2CC(c3nc(C)no3)C2)C1 257212178 CCGNSTBLKHBBQF-AWEZNQCLSA-N 308.338 -0.059 0 40 DBAB Cn1cc(N2C[C@@H](C(=O)N3CC4CC3(C(N)=O)C4)CC2=O)cn1 585123851 GPSJTIKSJYEELM-VOZQYIJBSA-N 317.349 -0.751 0 40 DBAB COCCN1[C@H]2CC[C@H]1CN(C(=O)CCS(C)(=O)=O)C2 1420793136 XWNAEHDXRAZGNF-RYUDHWBXSA-N 304.412 -0.257 0 40 DBAB CS(=O)(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 16738317 LWVRZCHUGODURL-UHFFFAOYSA-N 308.367 -0.256 0 40 DBAB CCCOc1ccc(CNC(=O)NC(C(N)=O)C(N)=O)cc1 45440763 RPOTZTSLFIDJBB-UHFFFAOYSA-N 308.338 -0.386 0 40 DBAB COCCCNC(=O)[C@H](C)N1CCN(C[C@@H](C)O)[C@H](C)C1 72279658 GKBCBXZGLFSDFR-MCIONIFRSA-N 301.431 -0.086 0 40 DBAB C[C@H](O)CN1CCN(C[C@@H](O)CN2C[C@H](C)O[C@H](C)C2)CC1 106869213 CYZCTXFFPOVFLI-CAOSSQGBSA-N 315.458 -0.545 0 40 DBAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(N)[nH]c(=O)[nH]c1=O 226745928 RTWRHMXVCLPWJB-SECBINFHSA-N 319.273 -0.078 0 40 DBAB O=C(N[C@@H]1C[C@H](O)[C@@H](N2CCOCC2)[C@@H]1O)c1ccccn1 257218533 DDMGRFJADWAWNR-XJFOESAGSA-N 307.350 -0.994 0 40 DBAB COc1cc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)nc(OC)n1 257251844 JSMHZOGMNMEMKV-VXGBXAGGSA-N 322.365 -0.225 0 40 DBAB O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cnc(O)nc1O 575421154 NEOPZTYUJPMOEY-ZCFIWIBFSA-N 302.312 -0.556 0 40 DBAB Cc1cnn([C@@H]2[C@@H](O)[C@H](NCc3nccn3C)[C@H]3CO[C@@H]2O3)c1 952844892 RKECSKZOUMVRBP-DVLUHMITSA-N 319.365 -0.259 0 40 DBAB biogenic,in-vitro CCN1CCO[C@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@@H]2C1 1565550565 DNGGQTGUWBXTEK-OLZOCXBDSA-N 318.439 -0.010 0 40 DBAB O=C(NCCO)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2 2055713656 SHEWGPAMIQLIEW-LLVKDONJSA-N 306.366 -0.306 0 40 DBAB Cc1ccc(-n2cnnn2)cc1NC(=O)NCc1n[nH]c(=O)[nH]1 72311293 GLHMNDOFJIZYEX-UHFFFAOYSA-N 315.297 -0.296 0 40 DBAB O=C(CN1CCN(C[C@H](O)C2CC2)CC1)NC[C@H]1CCCO1 85436839 XLFQJMIVFHUWDG-CABCVRRESA-N 311.426 -0.330 0 40 DBAB CS(=O)(=O)NCc1cnc2n1CCN(c1ncccn1)CC2 96100555 GPONYQPXTQRKSJ-UHFFFAOYSA-N 322.394 -0.215 0 40 DBAB O=C(NCCN1CCNCC1)c1c(O)c2c([nH]c1=O)CCCC2 97492686 VHOIILLHQIOSTF-UHFFFAOYSA-N 320.393 -0.406 0 40 DBAB O=C(NC[C@@H]1CC[C@@H]2[C@H]1OCCN2CCO)c1cnccn1 247766682 LCMSIKARFLRFHR-YUTCNCBUSA-N 306.366 -0.322 0 40 DBAB CC(=O)NCC(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 257211960 CBGFTOSGIKVXDU-OAHLLOKOSA-N 306.366 -0.383 0 40 DBAB C[C@@H](C(=O)NCCn1cncn1)n1nc2c(cc1=O)CCC2 585150592 WDOJAQCWPVILHO-JTQLQIEISA-N 302.338 -0.299 0 40 DBAB Cc1nccn1[C@@H]1[C@@H](O)[C@H](NC2CCN(C)CC2)[C@H]2CO[C@@H]1O2 952844795 JKPGFJMLIWMYMB-DGXTUMSLSA-N 322.409 -0.099 0 40 DBAB biogenic,in-vitro COCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 38755095 GWSYTIUYSNZXIM-LBPRGKRZSA-N 314.363 -0.024 0 40 DBAB C[C@@H]1COCCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 44912244 RTIRXVOCZJPPGZ-SECBINFHSA-N 318.333 -0.507 0 40 DBAB C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc(F)c(F)c1 45615579 GNSGSTFYCHECJO-RXMQYKEDSA-N 300.265 -0.336 0 40 DBAB COC(=O)CNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 96114292 UZJOAKDVICYXFI-JTQLQIEISA-N 305.290 -0.584 0 40 DBAB biogenic CN1C[C@H]2CN(C(=O)c3cccn3C)CCN2C[C@H](C(=O)O)C1 107845522 VYEXVFQMOVOCFR-OLZOCXBDSA-N 320.393 -0.202 0 40 DBAB NC(=O)[C@@H]1CN(C(=O)c2cnco2)CCN(C2CCOCC2)C1 257256776 KMVRYZFFBXGCMV-NSHDSACASA-N 322.365 -0.287 0 40 DBAB CN(C)C/C=C/C(=O)N1C[C@H](CC(=O)N2CCCC2)[C@@H](O)C1 585289751 NFSODJYBZRQIJS-BEVHLOIGSA-N 309.410 -0.064 0 40 DBAB COC(=O)CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2 7572334 DROIUUHGSGIHKB-UHFFFAOYSA-N 318.332 -0.224 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@H]3C2=O)cc1 16401111 SILMRXCWZDWYNF-ISFYIQIJSA-N 317.297 -0.138 0 40 DBAB O=C1c2ccccc2C(=O)N1CCS(=O)(=O)c1nc[nH]n1 20103642 UOJXWKSTGBRABI-UHFFFAOYSA-N 306.303 -0.125 0 40 DBAB COc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1 22281652 ANBQNAFRTJTFKQ-UHFFFAOYSA-N 304.306 -0.096 0 40 DBAB COCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 38755096 GWSYTIUYSNZXIM-GFCCVEGCSA-N 314.363 -0.024 0 40 DBAB COC[C@@](C)(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2 70655704 CGTSJBVAUFNQJL-HNNXBMFYSA-N 324.333 -0.455 0 40 DBAB C[C@H]1CN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)CCN1 88059597 HSRONPGNFGGYLF-VIFPVBQESA-N 319.408 -0.684 0 40 DBAB COc1ccc(CCC(=O)O)cc1S(=O)(=O)NCCO 96509649 MZUOCXOXMDXYFT-UHFFFAOYSA-N 303.336 -0.017 0 40 DBAB CN(CC(=O)N1CC[C@H](Oc2ccncc2)C1)S(C)(=O)=O 330967370 QQQLPFDLTJHHJG-LBPRGKRZSA-N 313.379 -0.047 0 40 DBAB O=C(N[C@@H]1CCNC12CCC2)N1CC[C@](O)(c2cnn[nH]2)C1 529356020 YKVGNZFSFAHGMY-QMTHXVAHSA-N 306.370 -0.308 0 40 DBAB O=S1(=O)C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](O)C1 575424642 UWUCZCAIGPZWOX-ZJUUUORDSA-N 309.340 -0.738 0 40 DBAB CN(C)Cc1noc2c1C[C@@H](NC(=O)CS(C)(=O)=O)CC2 2055734726 OMUCSPCBTMCDCJ-VIFPVBQESA-N 315.395 -0.246 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H](CNCC(=O)O)C(=O)O)cc1 1760367 PLKJHPHPDQHWRG-JTQLQIEISA-N 316.335 -0.599 0 40 DBAB O=C(O)C[C@H](C(=O)O)S(=O)(=O)Cc1ccc(C(=O)O)o1 6222036 RWUKFMZGHOPPRT-SSDOTTSWSA-N 306.248 -0.180 0 40 DBAB CC(C)Cn1c(NC[C@H](C)O)nc2c1c(=O)n(C)c(=O)n2C 12232572 BKOLBFKTDDLKKH-VIFPVBQESA-N 309.370 -0.118 0 40 DBAB Cc1ccc(N2CCn3c2nnc(C(=O)NCCO)c3=O)cc1 12233679 AHDNTSYUXIVSNE-UHFFFAOYSA-N 315.333 -0.179 0 40 DBAB Cn1cc(S(=O)(=O)Nc2ccccc2O)c(=O)n(C)c1=O 19231585 BSUOVEIZODEYMA-UHFFFAOYSA-N 311.319 -0.410 0 40 DBAB CCNC(=O)[C@H](C)NS(=O)(=O)c1cccc(-n2cnnn2)c1 58297627 SVHABWMFQOLPSQ-VIFPVBQESA-N 324.366 -0.535 0 40 DBAB Cc1nc2n(n1)C[C@H](NCC(=O)N1CCCC[C@@H]1C(N)=O)CC2 72268040 XUWKELZJQAEGIQ-VXGBXAGGSA-N 320.397 -0.643 0 40 DBAB COCCOC1CN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)C1 75093724 GTNYUBKCMBTUQQ-QWRGUYRKSA-N 308.400 -0.312 0 40 DBAB CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12 96187002 GPLWMCMDKSEYJH-SCVCMEIPSA-N 301.368 -0.013 0 40 DBAB CC(=O)N[C@H](CC(=O)NC(C(N)=O)C(N)=O)c1ccc(C)cc1 42789468 DQLARSHUVWLENQ-LLVKDONJSA-N 320.349 -0.982 0 40 DBAB C[C@@H](O)CN1CCN(CCS(=O)(=O)C(F)(F)F)CC1 72254027 CSLHWLWLQCGAON-SECBINFHSA-N 304.334 -0.081 0 40 DBAB Cn1nnnc1SCC(=O)Nc1cc(-n2cccn2)ncn1 90614178 ZLCKVFHZVJSNQM-UHFFFAOYSA-N 317.338 -0.083 0 40 DBAB CC(C)N1CCC[C@@H](N2CCN(S(C)(=O)=O)CC2)C1=O 95407271 XDEJPBBUXFCNRR-GFCCVEGCSA-N 303.428 -0.037 0 40 DBAB COCCNC(=O)CN1[C@H]2CC[C@H]1CC(O)(c1nccn1C)C2 100128487 WNYXBEJRKZYCQG-STQMWFEESA-N 322.409 -0.003 0 40 DBAB CN(C)C(=O)CO[C@H]1CSC2(C1)CN(S(C)(=O)=O)C2 248066752 ZXDOKGXHVRXPOS-SECBINFHSA-N 308.425 -0.389 0 40 DBAB CCc1noc(CCC(=O)N2CCO[C@](C)(C(=O)NC)C2)n1 257303477 SHKUEENRTKVINQ-AWEZNQCLSA-N 310.354 -0.072 0 40 DBAB O=S(=O)(N1CCOCC1)N1CC[C@](O)(CN2CCCC2)C1 257307481 SYUGXRHZHTXFCD-ZDUSSCGKSA-N 319.427 -0.904 0 40 DBAB Cc1cc(C)n(CC(=O)N2CC[C@](O)(CN3CCOCC3)C2)n1 257312799 UPNWPTMZLBVLOG-INIZCTEOSA-N 322.409 -0.204 0 40 DBAB CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)O 7425604 CKFKYCFUIXDVND-UHFFFAOYSA-N 309.326 -0.414 0 40 DBAB CN(C)C(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 24835943 OPXYBGNXCYAGFR-UHFFFAOYSA-N 316.317 -0.123 0 40 DBAB CN(CCN1CCCC1)C(=O)Cn1cnc2c(cnn2C)c1=O 58432128 DNLKUWJRIIFORC-UHFFFAOYSA-N 318.381 -0.316 0 40 DBAB O=C(COCC1CC1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 69481520 XVQBIRRBDQQONW-STQMWFEESA-N 316.423 -0.209 0 40 DBAB Cc1cnn(C[C@@H]2CN(CCN3C(=O)CNC3=O)CCO2)c1 69486259 UJSJKPFJOYDLRD-LBPRGKRZSA-N 307.354 -0.556 0 40 DBAB COc1ccnc(N2CCN(C[C@H](O)Cn3cccn3)CC2)n1 69698054 FMTMMLDMMQKAKE-ZDUSSCGKSA-N 318.381 -0.135 0 40 DBAB O=C(CN1CCN(CCN2C[C@@H]3CC[C@H](C2)O3)CC1)NC1CC1 95462333 JBXWABZAHBVEMG-IYBDPMFKSA-N 322.453 -0.254 0 40 DBAB CS(=O)(=O)N1CCCN(S(=O)(=O)CCCF)CC1 95964167 MMECGPKCHUISGQ-UHFFFAOYSA-N 302.393 -0.357 0 40 DBAB CS(=O)(=O)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1 96108014 JMRVFOBMYRWGLW-MWLCHTKSSA-N 316.358 -0.288 0 40 DBAB CC(=O)NC1CCN(C[C@@]2(O)CCN(C(=O)C3CC3)C2)CC1 257296213 RBTBEAIHCKNACT-INIZCTEOSA-N 309.410 -0.040 0 40 DBAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C1 514290122 TZWUIPHJXGPEKY-JKSUJKDBSA-N 316.405 -0.067 0 40 DBAB biogenic,in-vitro O=C([C@H]1CN(c2ccc3nccn3n2)CCO1)N1CCOCC1 1888859332 NLSBPHFNGVNVPE-GFCCVEGCSA-N 317.349 -0.207 0 40 DBAB O=C(Cn1cc(Br)c(=O)[nH]c1=O)N1CCOCC1 16856815 JVBNCVGMPHZMPK-UHFFFAOYSA-N 318.127 -0.842 0 40 DBAB O=c1[nH]c2ccccc2c(=O)n1CCS(=O)(=O)NC1CC1 31931357 BMTOZRGCZGIIQC-UHFFFAOYSA-N 309.347 -0.228 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3OC[C@@H](O3)[C@H](O)[C@@H]2O)cc1 39945476 UYFKYDCFEAQDKP-KSSYENDESA-N 315.347 -0.881 0 40 DBAB CS(=O)(=O)N1CC[C@H]2O[C@@H](C(=O)N3CCCO3)CC[C@H]21 96041099 OWAAWYGMAHJRTB-GMTAPVOTSA-N 304.368 -0.268 0 40 DBAB OCCN1CCOC[C@@]2(C[C@@H](CNc3ncccn3)CO2)C1 96240683 WXAKWHPKQKKQDG-DZGCQCFKSA-N 308.382 -0.012 0 40 DBAB CC1=C(C)[C@@H]2[C@@H]3[C@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21 104264949 IEZZDHSXRYIFCZ-KGQDQTHKSA-N 300.314 -0.394 0 40 DBAB CC(=O)N1CC[C@]1(CCCc1cnccn1)C(=O)NCCO 257214450 CMBAYFFWZSRWDJ-OAHLLOKOSA-N 306.366 -0.101 0 40 DBAB CCn1cc(NC(=O)/C=C/C(=O)O)c(C(=O)NCCOC)n1 6490185 MWNQHJCDMRKMGY-SNAWJCMRSA-N 310.310 -0.142 0 40 DBAB CC(=O)N1C(=O)/C(=c2\sc3ncnn3c2=O)c2ccccc21 16779030 ZIHAHHJHJHFKHO-KHPPLWFESA-N 312.310 -0.038 0 40 DBAB O=C(c1cn[nH]n1)N1CCN(S(=O)(=O)c2cccnc2)CC1 40555118 BYNUNCZBDAVXAU-UHFFFAOYSA-N 322.350 -0.654 0 40 DBAB COc1cc(F)c(S(=O)(=O)N(C)CC(N)=O)cc1OC 45744624 YCYIVPLERXJLIB-UHFFFAOYSA-N 306.315 -0.051 0 40 DBAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2 102794758 RLJSXOYOJXBROB-ZRTFPUAOSA-N 304.346 -0.053 0 40 DBAB COc1ccccc1C(=O)N1CC[C@@](O)(CNC(C)=O)[C@H](O)C1 257234161 GSKVNBXTRUADSN-GDBMZVCRSA-N 322.361 -0.231 0 40 DBAB CO[C@@H]1CC[C@@H](N(C)S(=O)(=O)c2cn(C)nc2C)[C@H]1O 257272576 NCXSUKIKZUQBDF-CKYFFXLPSA-N 303.384 -0.113 0 40 DBAB COc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1 409380437 NBQZBHRLHDNTRD-BKWHQTBESA-N 305.290 0.468 0 40 DBAB COc1cnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)nc1 1889111440 NMVSRUOGJIUXMY-GFCCVEGCSA-N 308.338 -0.451 0 40 DBAB OC[C@@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 5273614 ZNAMMSOYKPMPGC-MRTXSQPYSA-N 300.376 -0.238 0 40 DBAB Nc1cc(Cl)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 31728964 YBYUQJYDWFXQDB-YQRDOJIBSA-N 300.702 -0.722 0 40 DBAB C[C@@H](CN1CCOCC1)NC(=O)Cn1nc2ccccn2c1=O 46885200 DGTWHFCKTZATGG-LBPRGKRZSA-N 319.365 -0.667 0 40 DBAB NC(=O)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1 48250307 FBXJEYKKMOJZAQ-UHFFFAOYSA-N 313.379 -0.604 0 40 DBAB CCS(=O)(=O)c1ccc(S(=O)(=O)N[C@H](C)C(N)=O)cc1 55214502 MNWXYQIPUXTQKV-MRVPVSSYSA-N 320.392 -0.368 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CC[C@H](C(=O)O)C2)C1 62119104 COHVZDWQEYRHKJ-ZJUUUORDSA-N 304.368 -0.409 0 40 DBAB CN1C[C@@H](C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)CC1=O 65465061 KSRUOTITUHFAHY-UWVGGRQHSA-N 303.384 -0.995 0 40 DBAB CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C1=O 225381285 UIJAGNWRNCVRQQ-OLZOCXBDSA-N 316.361 -0.930 0 40 DBAB biogenic,in-vitro Cn1nccc1CNC(=O)[C@@]1(C)CN(S(C)(=O)=O)CCO1 257238056 HJJMUMYCVUYXCR-GFCCVEGCSA-N 316.383 -0.913 0 40 DBAB COC(=O)C[C@@H]1S/C(=C/C(=O)N2CCOCC2)NC1=O 4942622 RSPSCOCFLJPFLM-INTFFVIUSA-N 300.336 -0.519 0 40 DBAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)CC1 7425519 WVOQPRSIWYVVBL-UHFFFAOYSA-N 307.354 -0.348 0 40 DBAB COCCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@]12O 13545887 KRSWYPWIRLABIP-HZPDHXFCSA-N 319.313 -0.174 0 40 DBAB Cn1c(=O)c2ccc(C(=O)NC3=NCCS3)nc2n(C)c1=O 24802226 CEPXVYKSQYAKKE-UHFFFAOYSA-N 319.346 -0.535 0 40 DBAB CN(C)c1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cn1 44936788 UNQAOYPCTBXHMV-UHFFFAOYSA-N 312.395 -0.184 0 40 DBAB Cc1cc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n(C)n1 48448813 AGDGWUZGSOHRJD-JTQLQIEISA-N 300.384 -0.214 0 40 DBAB O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@H]1O 76932105 KUYNOZVWCFXSNE-XJBAAKRRSA-N 309.274 -0.561 0 40 DBAB in-vitro O=C(CN1C(=O)CNC1=O)N[C@H]1CCCN(c2ccccn2)C1 257213803 CJDBSBMBHPJITC-NSHDSACASA-N 317.349 -0.282 0 40 DBAB CCN(CC)S(=O)(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1 257308052 TVFOFRADMLBFIL-QWRGUYRKSA-N 305.400 -0.448 0 40 DBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3cncs3)C[C@H]2O)CC1 257310722 UGGPINUSWYSOLY-VXGBXAGGSA-N 324.406 -0.508 0 40 DBAB O=C(O)C1(C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)CC1 262259096 FYLAOSIOJNHZKZ-UHFFFAOYSA-N 316.379 -0.076 0 40 DBAB O=C(c1ccccc1)N1CC[C@H](O)[C@@](O)(CN2CCOCC2)C1 585285601 QXLPFDGAAXXCJR-DOTOQJQBSA-N 320.389 -0.043 0 40 DBAB OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1 4353694 OTJUGWIBOBZMSV-CHWFTXMASA-N 302.714 -0.675 0 40 DBAB in-vitro CN(C)c1ncccc1CNC(=O)Cn1ccc(=O)n(C)c1=O 32690435 VBLUWPUYHZQRBR-UHFFFAOYSA-N 317.349 -0.676 0 40 DBAB C[C@H](CN1CCOCC1)NC(=O)NC[C@@H]1CCS(=O)(=O)C1 48754836 NFZMRCKHBDMRIL-NEPJUHHUSA-N 319.427 -0.559 0 40 DBAB OC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O 66087553 CZCGQTDVGUBQKO-OBPIAQAESA-N 303.742 -0.771 0 40 DBAB NC(=O)C(NC(=O)NCc1ccc(F)c(Cl)c1)C(N)=O 69459340 QIBDDTJSKJYHMG-UHFFFAOYSA-N 302.693 -0.383 0 40 DBAB CN(C)S(=O)(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O 69627216 DZWPUTBKXLDOAZ-SNVBAGLBSA-N 303.359 -0.134 0 40 DBAB CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 71349429 CVFZAGXPSLVCFK-UHFFFAOYSA-N 305.444 -0.037 0 40 DBAB CCCc1n[nH]c([C@@H]2CN(CCNS(C)(=O)=O)CCO2)n1 76049171 ZKVGGSVIDSPACT-JTQLQIEISA-N 317.415 -0.320 0 40 DBAB Cn1ccnc1CNC(=O)CCn1nc2ccccn2c1=O 78929195 OGUJNFDWLQPTSD-UHFFFAOYSA-N 300.322 -0.064 0 40 DBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)c3cnco3)[C@H]2O)CC1 257204802 AWIILODQEWVQFZ-YRGRVCCFSA-N 322.365 -0.540 0 40 DBAB CNC(=O)c1cn(C)nc1CC1CCN([C@H]2COC[C@@H]2O)CC1 257339570 ZCIWOCRSMUBRFX-GJZGRUSLSA-N 322.409 -0.206 0 40 DBAB CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)CCO)C2 514289265 KNHBWNLIWBSZBU-UONOGXRCSA-N 311.426 -0.643 0 40 DBAB biogenic,in-vitro COC(=O)C(=O)[C@H]1CCc2c(C(=O)OC)nc3nnc(N)n3c21 17142962 DVNBICYCNKXKAQ-LURJTMIESA-N 319.277 -0.735 0 40 DBAB COC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 24976915 QGEVMOSODGFWBP-NSHDSACASA-N 312.347 -0.261 0 40 DBAB O=C(Cn1ccccc1=O)N1CCC[C@H](N2CCNC2=O)C1 71841772 GUSDUVYYHJUBMJ-LBPRGKRZSA-N 304.350 -0.136 0 40 DBAB COCCN1C[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O 72234828 GDDBNVQSWKBBCV-STQMWFEESA-N 321.381 -0.064 0 40 DBAB COCc1ccc(C(=O)N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)o1 72408846 BJVLLEYHNUOWGQ-LKFCYVNXSA-N 308.290 -0.301 0 40 DBAB CS(=O)(=O)N1CCC(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)CC1 75162420 ZAMQLHJAVWUUEB-UWVGGRQHSA-N 302.352 -0.816 0 40 DBAB CC(=O)N1CCN(C(=O)Cn2nc(C)cc2C)C[C@@H](C(N)=O)C1 257204097 ATAPIDKLRPKQMZ-ZDUSSCGKSA-N 321.381 -0.708 0 40 DBAB COc1ccnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1 1888853941 CYZDEKKOKXMDME-LLVKDONJSA-N 308.338 -0.451 0 40 DBAB CN(CCCC(=O)O)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 37456103 VWWHVOBDUSSBGX-SNVBAGLBSA-N 306.384 -0.019 0 40 DBAB CNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(C)o2)C1=O 58392742 FSUJRJMFFAEUML-CYBMUJFWSA-N 308.294 -0.189 0 40 DBAB COc1cccc(S(=O)(=O)CC(=O)N2CCNC(=O)C2)c1 65393081 JHYDSEZTSNHWBS-UHFFFAOYSA-N 312.347 -0.573 0 40 DBAB C[C@@H]1CN(CCS(C)(=O)=O)CCN1c1ccc2nncn2n1 69773562 QLSOKFIUGBKLMT-LLVKDONJSA-N 324.410 -0.321 0 40 DBAB NC(=O)C(NC(=O)c1ccn(-c2cccc(F)c2)n1)C(N)=O 71827018 XBXOZPYTDMHRFJ-UHFFFAOYSA-N 305.269 -0.920 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H](c1ccccc1)n1cnnn1 95478602 FVOYUGATPPWITN-NWDGAFQWSA-N 321.362 -0.434 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H](O)[C@H]4O)[C@H]3C2=O)cc1 100927022 SILMRXCWZDWYNF-PJGZEUCASA-N 317.297 -0.138 0 40 DBAB Cc1n[nH]c(C)c1CC(=O)N1CC[C@](O)(CN2CCOCC2)C1 257206791 BEWZYTVLDMLFON-INIZCTEOSA-N 322.409 -0.135 0 40 DBAB CN1C(=O)C2(CCN(C(=O)CN)CC2)C[C@@H]1Cc1cnccn1 257252753 JWAQEHJDXDLEPQ-ZDUSSCGKSA-N 317.393 -0.183 0 40 DBAB COCC(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 257300870 RVZWDEBFCINFHD-JQWIXIFHSA-N 306.384 -0.980 0 40 DBAB CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1 575424938 CIMDIIQVXFOQLJ-WDEREUQCSA-N 305.377 -0.535 0 40 DBAB OC[C@@H]1O[C@H](SCCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 584578414 ZNAMMSOYKPMPGC-PDWCTOEPSA-N 300.376 -0.238 0 40 DBAB COCCN1CC[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2C1=O 1565542080 LEEHFMFHBTUQJH-GHMZBOCLSA-N 307.354 -0.618 0 40 DBAB NC(=O)c1csc(C(=O)NCC2(C(N)=O)CCOCC2)c1 53480675 ASTNMXMXWFGMQS-UHFFFAOYSA-N 311.363 -0.141 0 40 DBAB Cc1noc([C@H]2CCCN(C(=O)CN3C(=O)CN(C)C3=O)C2)n1 57357982 CYMXITGTJJUYHH-JTQLQIEISA-N 321.337 -0.022 0 40 DBAB COCCCNC(=O)Cn1nc(N2CCOCC2)ccc1=O 61719857 DPIMKNGEPSEYCS-UHFFFAOYSA-N 310.354 -0.767 0 40 DBAB COCCNC(=O)C(=O)NCC1CCN(c2cnccn2)CC1 70898099 WBLUUDCWCHFDNJ-UHFFFAOYSA-N 321.381 -0.428 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNC(=O)CC2CC2)C1 96208461 YHFYNSBPBKOLBX-YPMHNXCESA-N 302.396 -0.189 0 40 DBAB O=S(=O)(N1CCOCC1)N1CC[C@@](O)(CN2CCCC2)C1 257307480 SYUGXRHZHTXFCD-CYBMUJFWSA-N 319.427 -0.904 0 40 DBAB O=S1(=O)C[C@@H](O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C1 575424635 UWUCZCAIGPZWOX-NXEZZACHSA-N 309.340 -0.738 0 40 DBAB C[C@@](Cc1ccc(OP(=O)(O)O)c(O)c1)(NN)C(=O)O 1772820536 PQUZXFMHVSMUNG-JTQLQIEISA-N 306.211 -0.287 0 40 DBAB CC1([C@H]2C[C@](C)(Cn3ccc(=O)[nH]c3=O)OC2=O)OCCO1 1590972 FHIGOTJBGNICSN-TVQRCGJNSA-N 310.306 -0.379 0 40 DBAB OC[C@H](O)[C@H]1O[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O 3830524 OJYGBLRPYBAHRT-BJUQCWQQSA-N 309.529 -0.463 0 40 DBAB in-man COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCO)cc1 6416040 HWXMMRILTOHQTR-SNVBAGLBSA-N 316.379 -0.139 0 40 DBAB CCCN(CCC)S(=O)(=O)NCCCNS(C)(=O)=O 40086232 WEOVCRNZCPSHBC-UHFFFAOYSA-N 315.461 -0.118 0 40 DBAB CCN1CCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1 40564060 QBZHCXQIYWKJFI-UHFFFAOYSA-N 302.334 -0.006 0 40 DBAB CN(CC(=O)N1CC[C@H](Oc2cnccn2)C1)S(C)(=O)=O 225794488 KFSIFMJLBXYYCG-JTQLQIEISA-N 314.367 -0.652 0 40 DBAB CN(C)[C@@H]1CN(C(=O)Cn2c(=O)oc3ccccc32)C[C@H]1O 257230762 GDVBNMXRAJOYDM-VXGBXAGGSA-N 305.334 -0.272 0 40 DBAB COCCNC(=O)[C@@H]1CN(C(=O)CSC)Cc2ccnn21 575406227 WDNBQWQXLHBQCR-NSHDSACASA-N 312.395 -0.108 0 40 DBAB O=C(OCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CCCO1 7694401 UHQBOGNBJZKETJ-GFCCVEGCSA-N 320.349 -0.153 0 40 DBAB CCCCNC(=O)CN1CCN(C(=O)c2nccnc2N)CC1 28009620 UNGBRYXVUSQWKG-UHFFFAOYSA-N 320.397 -0.267 0 40 DBAB Cn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21 67897347 JLQJPZBYDDOJGA-NEPJUHHUSA-N 316.365 -0.245 0 40 DBAB biogenic,in-vitro CCOC[C@H](O)CN1CCN(C(=O)c2cnc(C)cn2)CC1 69817431 JJOGJVOTYODSAK-CYBMUJFWSA-N 308.382 -0.060 0 40 DBAB NC(=O)COCCNS(=O)(=O)c1ccc2c(c1)OCCO2 84490224 FEAMATRXRVGLFX-UHFFFAOYSA-N 316.335 -0.762 0 40 DBAB O=C(Cn1nc2c(cc1=O)CCCC2)NCCN1CCOCC1 96344478 JTKWHKRRUNETKY-UHFFFAOYSA-N 320.393 -0.430 0 40 DBAB C[C@H](O)CN1CCN(C[C@H](O)COC[C@@H]2CCCO2)C[C@H]1C 106908476 CUDLAHRIXPVFLV-UGUYLWEFSA-N 316.442 -0.070 0 40 DBAB CC1(C)O[C@H]2[C@@H](n3cnc4c(N)ncnc43)O[C@H](CO)[C@H]2O1 3860533 LCCLUOXEZAHUNS-PPSWKLDYSA-N 307.310 -0.182 0 40 DBAB Cc1nn(C)c(C)c1C(=O)C(=O)O[C@@H](C)C(=O)N1CCNC1=O 10220041 NPHZFDAQTYVXMM-VIFPVBQESA-N 322.321 -0.297 0 40 DBAB CCOC(=O)c1cnc(S[C@H](C)C(=O)NC(N)=O)nc1N 22615296 MDOVJGLVWNKIRM-RXMQYKEDSA-N 313.339 -0.089 0 40 DBAB Cc1cc(NC(=O)Cc2noc(C(=O)NCCCO)n2)no1 40267552 XYWBUXFXWLKWDA-UHFFFAOYSA-N 309.282 -0.341 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CCn3cncn3)C[C@H]2C)CC1 76055579 KWOBKYKZDICYLO-HIFRSBDPSA-N 306.414 -0.238 0 40 DBAB C[C@@]1(O)CCN(C(=O)c2cnco2)C[C@H]1n1ccc(O)nc1=O 257268244 MKUZWMFPMRFTGV-QMTHXVAHSA-N 320.305 -0.225 0 40 DBAB CC(=O)N[C@H]1CCN(S(=O)(=O)N2CCCC2)CC[C@@H]1O 257331295 XSFODDIAFMZRKI-RYUDHWBXSA-N 305.400 -0.712 0 40 DBAB Cc1cncc(CN2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 643585985 KRZLHGCAQUSYCT-OAGGEKHMSA-N 307.394 -0.372 0 40 DBAB CN(C)CCN1C[C@@H]2CN(C(=O)c3csnn3)C[C@H]2C1=O 1565544432 KOLHSNNLMQIDJI-NXEZZACHSA-N 309.395 -0.370 0 40 DBAB CC(=O)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C 5148040 MQHHCSGAIYCYDB-VIFPVBQESA-N 318.337 -0.220 0 40 DBAB Cn1nc(C(=O)NN2CC(=O)NC2=O)c2ccccc2c1=O 7002614 IHIZCPIYXOAJGI-UHFFFAOYSA-N 301.262 -0.870 0 40 DBAB CN(Cc1ccc(/C=C/C(=O)NCCO)o1)S(C)(=O)=O 20449813 NDPRLPKKUDHGHA-AATRIKPKSA-N 302.352 -0.207 0 40 DBAB CNC(=O)C1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 44895836 GWKQAZKIBJJXIZ-QWRGUYRKSA-N 319.427 -0.202 0 40 DBAB CS(=O)(=O)N1CCN(C(=O)c2nnc3ccccc3n2)CC1 46088111 OWMYNKLEFDJVSU-UHFFFAOYSA-N 321.362 -0.258 0 40 DBAB O=C(NCC(=O)N1CCOCC1)c1nnc2ccccc2n1 46088155 CEKKMQNXZJHAIQ-UHFFFAOYSA-N 301.306 -0.387 0 40 DBAB COCCN1C(=O)CO[C@@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]21 257304130 SKEXTUHSXUIMMS-QWHCGFSZSA-N 322.365 -0.492 0 40 DBAB Cc1ccc(C)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575422168 MZNPCASGBCMVSZ-MNOVXSKESA-N 319.404 -0.260 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H](CNC(N)=O)C(=O)O)cc1 2031707 LCZLWCJYNPNMDN-SECBINFHSA-N 301.324 -0.605 0 40 DBAB in-vitro C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1nnc2ccccn12 44948189 XDNSBLHURYNOOT-JTQLQIEISA-N 324.362 -0.250 0 40 DBAB CN(CC(N)=O)CC(=O)N1CCN(Cc2ccccc2F)CC1 51827178 ZBFGPZNMJKYFTA-UHFFFAOYSA-N 322.384 -0.113 0 40 DBAB CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2nccn2C1 65474077 HQERLUKPCWBMEB-MNOVXSKESA-N 312.395 -0.262 0 40 DBAB Cn1cc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)ccc1=O 257231416 GGPANBPLTTXDFD-MRXNPFEDSA-N 321.377 -0.706 0 40 DBAB Cn1ccnc1[C@@H]1CCN(C(=O)NCCN2CCNC(=O)C2)C1 540976992 QWQGGLYISGATOX-GFCCVEGCSA-N 320.397 -0.649 0 40 DBAB CCNC(=O)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 6497113 BUDUTZFPVUJEHM-UHFFFAOYSA-N 311.319 -0.323 0 40 DBAB CN(C)c1nc(N)nc(CN2CCN(c3ncccn3)CC2)n1 27343936 YDJVQYQISLNHPJ-UHFFFAOYSA-N 315.385 -0.368 0 40 DBAB NS(=O)(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 40489802 FJDCNMUCJQIVCV-UHFFFAOYSA-N 312.395 -0.876 0 40 DBAB O=C([C@@H]1CCCO1)N1CCN(C[C@H](O)Cn2cccn2)CC1 48262219 ZXIZVVFITBDNGX-KBPBESRZSA-N 308.382 -0.433 0 40 DBAB CN1CC(=O)N(c2cccnc2)C[C@@]12CCN(S(C)(=O)=O)C2 96230507 BCXSCZQFPJHNES-AWEZNQCLSA-N 324.406 -0.236 0 40 DBAB O=C(O)c1cccn(CCS(=O)(=O)N2CCCC2)c1=O 225792068 CSRXLAVODVMINF-UHFFFAOYSA-N 300.336 -0.028 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3ccoc3C)C2)CN1C 247964594 GTHQLSQKWLTWHW-GFCCVEGCSA-N 307.350 -0.141 0 40 DBAB Cc1c[nH]c([C@@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 257265222 LXUGQELMPJMZCW-VIFPVBQESA-N 302.356 -0.833 0 40 DBAB C[C@]1(C(N)=O)CN(C(=O)c2ccc(-n3ccnc3)nc2)CCO1 257268330 MLENOMSJJPHGAY-OAHLLOKOSA-N 315.333 -0.016 0 40 DBAB CCCS(=O)(=O)N1CC[C@](O)(CN2CCN(C)CC2)C1 257340483 ZGIPYUHZBJZKMV-ZDUSSCGKSA-N 305.444 -0.590 0 40 DBAB CS(=O)(=O)N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1 2055772194 GQQAHGRWTULQJN-VHSXEESVSA-N 315.395 -0.352 0 40 DBAB C[C@@]1(C[C@@]2(c3ccccc3)NC(=O)NC2=O)NC(=O)NC1=O 1600205 IHHFCBSTFBZNPJ-KBPBESRZSA-N 302.290 -0.291 0 40 DBAB Cc1cccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)c1C 1626273 KVOQJEUWQIGHNG-UHFFFAOYSA-N 303.274 -0.207 0 40 DBAB Cn1c(=O)c2ccccc2n(CC(=O)NC[C@H]2CCCO2)c1=O 5000068 PBMISGLSHBCGTL-LLVKDONJSA-N 317.345 -0.005 0 40 DBAB CCN1C(=O)NC2(CCN(S(=O)(=O)N(C)C)CC2)C1=O 8769382 IBSWFTTWTDZFOV-UHFFFAOYSA-N 304.372 -0.801 0 40 DBAB CCN(CC(=O)NC)S(=O)(=O)c1ccc(C)c(C(N)=O)c1 30436023 BMYDZHSPFJEBAR-UHFFFAOYSA-N 313.379 -0.149 0 40 DBAB CC(=O)Nc1cc(C(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)ccn1 257276675 NURLBFXGSUMWTL-RYUDHWBXSA-N 318.333 -0.278 0 40 DBAB CN1CCCN(C(=O)[C@]2(C)CN(S(C)(=O)=O)CCO2)CC1 257282593 OUKKYQRFRZCJQI-ZDUSSCGKSA-N 319.427 -0.799 0 40 DBAB Cc1nc(O)cc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n1 257299924 RSEPNIVUIBLHND-SNVBAGLBSA-N 302.356 -0.330 0 40 DBAB N=C(N)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 4065004 GIUUWKUFWYCKBW-UHFFFAOYSA-N 314.323 -0.338 0 40 DBAB CCSC(SCC)[C@H](OC)[C@@H](O)[C@H](O)[C@H](O)CO 4831490 YZLDLIZJEKWESJ-DOLQZWNJSA-N 300.442 -0.091 0 40 DBAB COc1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1 12971295 SZWQAOQPPRNGMN-UHFFFAOYSA-N 303.318 -0.096 0 40 DBAB C[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)[C@H]1CCCO1 46973195 RBSMKZDLMHGQDD-WDEREUQCSA-N 305.400 -0.159 0 40 DBAB CCN1CCC(NC(=O)CN[C@H]2CCc3ncnn3C2)CC1 78783569 IMSZTIWPILQAML-ZDUSSCGKSA-N 306.414 -0.217 0 40 DBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2cc(Cl)cn2)C1 257218320 DCRODWMJPIHVNZ-JTQLQIEISA-N 313.789 -0.327 0 40 DBAB CC(=O)N1CCN(Cc2cnccn2)C[C@H](C(=O)N(C)C)C1 257220390 DKPYFMRIHYLUBU-ZDUSSCGKSA-N 305.382 -0.155 0 40 DBAB CO[C@H]1[C@H](CNC(=O)C2=NN(C)C(=O)CC2)COC[C@H]1OC 643585368 CWEFOAKEMYGUPF-XWIASGKRSA-N 313.354 -0.613 0 40 DBAB COCCN1C[C@@H]2CN(C(=O)Cn3ccccc3=O)C[C@@H]2C1=O 1565555470 BCNCBICRAQAZSK-OLZOCXBDSA-N 319.361 -0.589 0 40 DBAB CNCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 2656385 ACDGCKXNHXLHHJ-UHFFFAOYSA-N 317.349 -0.651 0 40 DBAB NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 16429097 IGIQLPOVKCJXHN-MRVPVSSYSA-N 306.727 -0.053 0 40 DBAB COCCN1CCN(CC(=O)N[C@H]2CCCCNC2=O)CC1 46057379 KVDLILFWAJJKBA-ZDUSSCGKSA-N 312.414 -0.965 0 40 DBAB CC(=O)N1CCN(CCNC(=O)N(C)Cc2cnn(C)c2)CC1 65565490 DAYYPPNXWMHOLC-UHFFFAOYSA-N 322.413 -0.274 0 40 DBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1 71794687 ZZVIDOIUIVOVSW-LLVKDONJSA-N 310.379 -0.440 0 40 DBAB CS(=O)(=O)N1CCCN(Cc2cc3n(n2)CCNC3)CC1 72137408 OONNPMVBHHDSTG-UHFFFAOYSA-N 313.427 -0.546 0 40 DBAB NC(=O)C1CCN(C(=O)c2cc(N3CCOCC3)on2)CC1 224078528 YHOGWXOZAQCISM-UHFFFAOYSA-N 308.338 -0.151 0 40 DBAB COCC(=O)N1CCN2[C@@H](C1)CN(S(C)(=O)=O)CC2(C)C 253407872 WWFCURPPULWBAR-NSHDSACASA-N 319.427 -0.801 0 40 DBAB biogenic,in-vitro C[C@]1(C(=O)N2CCSCC2)CN(S(C)(=O)=O)CCO1 257217016 CXCXDKXDGRTKSW-LLVKDONJSA-N 308.425 -0.388 0 40 DBAB CCOC(=O)C1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 11235004 DDBBCVTVNGSWJK-UHFFFAOYSA-N 309.366 -0.141 0 40 DBAB CCN(CC(=O)NCCO)S(=O)(=O)c1ccc(OC)cc1 39985207 LKJGJJKYQRTKGV-UHFFFAOYSA-N 316.379 -0.186 0 40 DBAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)C1 40386094 ZNJFAFGTTQGGOQ-ZJUUUORDSA-N 304.368 -0.266 0 40 DBAB CS(=O)(=O)NC1CCN(C(=O)NC[C@H]2CCCO2)CC1 65440290 GDEVNXYQDRJYSX-LLVKDONJSA-N 305.400 -0.111 0 40 DBAB COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccccc1OC 71892898 VENVPBIMZPDEMZ-OLZOCXBDSA-N 322.361 -0.080 0 40 DBAB CS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N[C@@H]2CO)cc1 72321063 LVNQPEPZKQQBNG-ZYHUDNBSSA-N 300.336 -0.394 0 40 DBAB biogenic,in-vitro CN(C)CCN1C(=O)CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]21 96081568 WAORPJQKNNCRNR-VXGBXAGGSA-N 309.345 -0.407 0 40 DBAB O=C(O)c1ccc(NCCCO)c(S(=O)(=O)NCCO)c1 217457864 SNLNHSCQAKSEBJ-UHFFFAOYSA-N 318.351 -0.550 0 40 DBAB COc1ccc2nnc(CNC(=O)Cn3ncccc3=O)n2n1 245039098 OFCARLSIHJDKSI-UHFFFAOYSA-N 315.293 -0.994 0 40 DBAB CO[C@@H]1COC[C@@H](CNC(=O)CN(C)Cc2ccccn2)[C@@H]1O 643585426 JMEVEDMVSCLRPT-XPKDYRNWSA-N 323.393 -0.348 0 40 DBAB NC(=O)NCCSc1ccc(SCCNC(N)=O)nn1 1699309 NCJCYVGOTPTQRI-UHFFFAOYSA-N 316.412 -0.003 0 40 DBAB CC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 4900541 QRXBACILKXKZHO-GKROBHDKSA-N 301.368 -0.645 0 40 DBAB in-vitro C[C@H]1C[C@H](C)CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1 16475822 SEBRLETVMXFWLS-UWVGGRQHSA-N 308.382 -0.173 0 40 DBAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 44849467 ZHZOWXYORRWCRC-LLVKDONJSA-N 305.400 -0.636 0 40 DBAB COc1ccc2cnn(CC(=O)NCC(=O)O)c(=O)c2c1OC 61720058 POMHNGVBFNEFFB-UHFFFAOYSA-N 321.289 -0.386 0 40 DBAB Cc1ccccc1CN1C[C@@H]2OCC(=O)N(CC(N)=O)[C@@H]2C1 67897699 DKCFYICHWSIMAP-KGLIPLIRSA-N 303.362 -0.108 0 40 DBAB biogenic,in-vitro CN(C)C[C@@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1 69844743 QSGATXTYBOAFLV-CHWSQXEVSA-N 312.414 -0.966 0 40 DBAB CN1CCO[C@H](CNCC(=O)NCCCN2CCCC2=O)C1 83881746 WWPZBXWLQPSLRA-CYBMUJFWSA-N 312.414 -0.965 0 40 DBAB CC(=O)N1CCN(C(=O)c2c(C)noc2C)C[C@@H](C(N)=O)C1 257292702 QMPQBDOSNWCWLB-NSHDSACASA-N 308.338 -0.303 0 40 DBAB CCc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420459 IVARDRBUIVSZIL-NEPJUHHUSA-N 319.404 -0.315 0 40 DBAB CCSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4791933 SXDRPWJMWHDCLL-YWZCALJYSA-N 312.351 -0.450 0 40 DBAB Cn1c(=O)c2[nH]c(CCNC(=O)C(C)(C)C)nc2n(C)c1=O 6262529 LEUUAFTXIJJESC-UHFFFAOYSA-N 307.354 -0.335 0 40 DBAB NC(=O)C(NC(=O)CCc1ncc(-c2ccccc2)o1)C(N)=O 24928743 NDKQILSCYWPGAK-UHFFFAOYSA-N 316.317 -0.270 0 40 DBAB O=C(CN1CCN(c2cnccn2)CC1)NC(=O)NC1CC1 27631404 FJRHZRUANPSVOT-UHFFFAOYSA-N 304.354 -0.413 0 40 DBAB CN(CCCn1c(=O)[nH]c2ccccc2c1=O)S(C)(=O)=O 40529020 XYVOHUUGRITOMV-UHFFFAOYSA-N 311.363 -0.029 0 40 DBAB O=C(NC1CCN(c2ncccn2)CC1)[C@@H]1CCS(=O)(=O)C1 40529274 HVWYBFSIYSXKJI-LLVKDONJSA-N 324.406 -0.004 0 40 DBAB CN(CC(=O)NCc1nncn1-c1ccccc1)S(C)(=O)=O 42496435 KGQKRFMTNWMPLX-UHFFFAOYSA-N 323.378 -0.225 0 40 DBAB COC(=O)CS(=O)(=O)NCc1ccc(-n2cccn2)nc1 69622064 OUYKBQIQNLSLQZ-UHFFFAOYSA-N 310.335 -0.140 0 40 DBAB COC(=O)CNC(=O)CCN1CCN(C(=O)C(C)(C)C)CC1 69812572 RRVMPELKTBJJSV-UHFFFAOYSA-N 313.398 -0.144 0 40 DBAB Cc1nc(C)n([C@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1 75602743 XCHVUMVASDJSHV-NSHDSACASA-N 315.399 -0.392 0 40 DBAB Cn1c(=O)ccn(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1=O 97271653 PCQGIADMGQEGMX-SWLSCSKDSA-N 315.329 -0.679 0 40 DBAB CN(C(=O)CCN)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257278632 OCZMTWQVAOPNDK-PTRXPTGYSA-N 319.369 -0.720 0 40 DBAB O=C(N[C@@H]1CN(Cc2ncccc2F)C[C@H]1O)c1cc[nH]n1 257290177 QBWVVDSMKJSSNI-CHWSQXEVSA-N 305.313 -0.081 0 40 DBAB C[C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ncnn1C 332274931 CZNMRJZIOMSYQU-BDAKNGLRSA-N 302.356 -0.728 0 40 DBAB COCCNc1nc(O)c2c(n1)NC(=O)[C@H](CC(=O)OC)C2 1548338359 QWKLVEWJHRTJLH-ZETCQYMHSA-N 310.310 -0.086 0 40 DBAB Cn1cnc(C(=O)N2CCc3nc(C(N)=O)sc3CC2)n1 1565555279 WCUOFVLUEZAERW-UHFFFAOYSA-N 306.351 -0.389 0 40 DBAB CC(=O)N[C@@H]1[C@@H](OC2CCCCC2)O[C@@H](CO)[C@@H](O)[C@H]1O 1187384 FDLAXPMYQUZWTM-HPCHECBXSA-N 303.355 -0.721 0 40 DBAB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(C(=O)N(C)C)CC1 29925976 MYZBDZQVTYATLU-SNVBAGLBSA-N 322.417 -0.120 0 40 DBAB CC(=O)N1CCC(NC(=O)CN(CC(N)=O)C2CCCC2)CC1 52826423 FYMAHJOBCOTEIU-UHFFFAOYSA-N 324.425 -0.157 0 40 DBAB CS(=O)(=O)N1CCC(NC[C@H]2CNc3ccnn3C2)CC1 58308336 OZKWTZKEECKDOV-NSHDSACASA-N 313.427 -0.062 0 40 DBAB C[C@@H](C(=O)N1CCOCC1)N1CCN(Cc2nccn2C)CC1 69415306 JSWFMOBIHICSFW-AWEZNQCLSA-N 321.425 -0.215 0 40 DBAB CN(C)S(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1 96253215 KCPSKGLKAIKQEB-GRYCIOLGSA-N 317.411 -0.496 0 40 DBAB Cc1cc(=O)n2nc(CC(=O)N(C)C3CCN(C)CC3)nc2[nH]1 9305350 IDZLXLZIADWPPO-UHFFFAOYSA-N 318.381 -0.179 0 40 DBAB C[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)O 17020777 SFWVRZIWWMIATH-MRVPVSSYSA-N 302.290 -0.051 0 40 DBAB NS(=O)(=O)c1ccc(CCNC(=O)C2=COCCO2)cc1 23079056 JSXIMGZHWUGKJD-UHFFFAOYSA-N 312.347 -0.119 0 40 DBAB C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)[C@@H]1CCCO1 27888888 MUOPKNHIUOLKJE-KOLCDFICSA-N 305.338 -0.186 0 40 DBAB CN1CCC[C@@H]1[C@H]1CCCN1C(=O)Cn1ccc(=O)n(C)c1=O 69667650 WVPNYCGVSURDLK-CHWSQXEVSA-N 320.393 -0.368 0 40 DBAB C[C@]1([C@H]2CCCN(CC(=O)NCC3CC3)C2)NC(=O)NC1=O 72300697 ZPHQCIFLWICLAR-XHDPSFHLSA-N 308.382 -0.177 0 40 DBAB CC(=O)N(Cc1nnc(C2CC2)n1C)[C@@H]1CCN(CC(N)=O)C1 89930379 XWAINUFHZWRHMF-GFCCVEGCSA-N 320.397 -0.399 0 40 DBAB CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccncc3)C[C@H]21 96054331 WWNOACMCHAWUQJ-OLZOCXBDSA-N 304.350 -0.647 0 40 DBAB Cc1c[nH]c([C@H]2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)n1 257241551 HYLUZBDFSMNIJH-JTQLQIEISA-N 317.349 -0.255 0 40 DBAB CCc1nccn1CC(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257258391 KTRDKSOIGBKSJY-MRXNPFEDSA-N 322.409 -0.259 0 40 DBAB Cn1ncc2c(N3CCO[C@H](C(=O)NC4CC4)C3)ncnc21 1889091488 XPJQHBJSOWNGDL-NSHDSACASA-N 302.338 -0.153 0 40 DBAB CS(=O)(=O)CCC(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 2055772925 YBMKHFCROKGTTK-RYUDHWBXSA-N 314.407 -0.252 0 40 DBAB CC(C)[C@](O)(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@H]12)[C@@H](C)O 5733288 NMPPLGMVCCNRTJ-GEJOOGBSSA-N 301.383 -0.247 0 40 DBAB C[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC(N)=O 6787956 YVBLZWWBYRXOGQ-SSDOTTSWSA-N 311.269 -0.318 0 40 DBAB Cc1csc(=O)n1CC(=O)O[C@H](C(=O)NC(N)=O)C(C)C 7673460 XKBCFNGFYAREPU-VIFPVBQESA-N 315.351 -0.019 0 40 DBAB CCCn1c(N)c(Br)c(=O)n(CC(=O)NC)c1=O 13016707 SVSKKNOLWSNFEL-UHFFFAOYSA-N 319.159 -0.489 0 40 DBAB CC[C@H]1CCCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1 30141994 WPMOIFSYALMCPA-JTQLQIEISA-N 308.382 -0.029 0 40 DBAB CS(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 44916077 CUOGNELVNQMWAD-UHFFFAOYSA-N 313.383 -0.936 0 40 DBAB CN(CC(=O)N1CCN(c2ncccn2)CC1)S(C)(=O)=O 46042067 NUNCQMLIVCJHRK-UHFFFAOYSA-N 313.383 -0.983 0 40 DBAB CNC(=O)NC(=O)CCN1CCC[C@H](CNS(C)(=O)=O)C1 58340929 KFBUWTZBFVOBMT-SNVBAGLBSA-N 320.415 -0.907 0 40 DBAB Cn1cnc2c1CCN(CC(=O)N[C@H]1CCCCNC1=O)C2 69459534 OFQULKUNZZYHMH-NSHDSACASA-N 305.382 -0.437 0 40 DBAB CC(C)n1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 72239203 FHKUUUXYAMOTTC-SECBINFHSA-N 307.397 -0.071 0 40 DBAB CN1C(=O)N[C@@](C)([C@H]2CCCN(CC(=O)NC3CC3)C2)C1=O 76059388 WVORKNFYAKXHAG-BONVTDFDSA-N 308.382 -0.083 0 40 DBAB COCCOC[C@@]1(CNC(=O)c2ccno2)C[C@H](O)[C@H](O)C1 107283953 XNSYGDYPBZVWJL-GNXNZQSNSA-N 314.338 -0.431 0 40 DBAB biogenic,in-vitro NC(=O)[C@@H]1CC[C@H](CNC(=O)N[C@@H]2c3ccccc3C[C@H]2O)O1 349055419 SFGZQWXHTCOZJM-RUZUBIRVSA-N 319.361 -0.023 0 40 DBAB Cn1nc(C(=O)NCc2nc(C3CCOCC3)no2)ccc1=O 575609239 ZWKBSVAMSIRYNB-UHFFFAOYSA-N 319.321 -0.013 0 40 DBAB O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccc3c(c2)OCO3)N1 12347231 ODUMMGSAJCIVHM-CYBMUJFWSA-N 317.301 -0.142 0 40 DBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12 17635939 JZBRRSWNVFUAAM-MRVPVSSYSA-N 307.331 -0.160 0 40 DBAB CCCn1nnnc1CN1CCN([C@@H](C)C(=O)NC2CC2)CC1 24243628 WELLVGJIZHYCTC-LBPRGKRZSA-N 321.429 -0.132 0 40 DBAB CCS(=O)(=O)N1CCN(C(=O)NCc2nc(C)no2)CC1 66205303 BRHQWCTZZMAGAI-UHFFFAOYSA-N 317.371 -0.445 0 40 DBAB C[C@@H](C(N)=O)N1CCN(S(=O)(=O)c2ccn(C)c2)CC1 71795920 DYKPPJFGMNKUMS-JTQLQIEISA-N 300.384 -0.795 0 40 DBAB CC(C)c1n[nH]c([C@H]2CN(CCNS(C)(=O)=O)CCO2)n1 84630906 BUMYBYKEHACIGF-SNVBAGLBSA-N 317.415 -0.149 0 40 DBAB CS(=O)(=O)NCC(=O)N[C@@H]1CCCN(c2ccccn2)C1 130880335 AXRHZKVQPMNPIL-LLVKDONJSA-N 312.395 -0.284 0 40 DBAB CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccn(C)n2)CC1 226746285 JSAQCFCXBMRQLI-UHFFFAOYSA-N 323.353 -0.549 0 40 DBAB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)C2CCOCC2)[C@H]1O 514289432 UEFNUVQEMMQIHV-HZSPNIEDSA-N 300.399 -0.001 0 40 DBAB biogenic,in-vitro O=C1N(Cc2cncs2)C[C@@]12CCCN(C[C@H](O)CO)C2 585099640 UFWAFJMAJZRJTQ-FZMZJTMJSA-N 311.407 -0.079 0 40 DBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(Cn2cccn2)C1 585291817 SYYYKZANWKJBIL-KGLIPLIRSA-N 323.374 -0.320 0 40 DBAB CC1(C)O[C@@H]2[C@H](O1)[C@H](n1cnc3c(=O)[nH]cnc31)O[C@@H]2CO 1319989 LIEKLUBCIPVWQD-NNXMZFEESA-N 308.294 -0.471 0 40 DBAB in-vitro CCCCOCCS(=O)(=O)Cc1cc(=O)n(C)c(=O)n1C 65565756 RHZJHEBWUHULGR-UHFFFAOYSA-N 318.395 -0.185 0 40 DBAB Cc1occc1C(=O)N1CCN(CCS(N)(=O)=O)CC1 77268915 FSENBRAKNVKZMA-UHFFFAOYSA-N 301.368 -0.366 0 40 DBAB CN(C)c1nccc(N2CCN(Cc3nncn3C)CC2)n1 134072405 FMAIGFNQKLKKNX-UHFFFAOYSA-N 302.386 -0.007 0 40 DBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)Cn2ccnn2)C1 2055771828 CLMWAJRKHZDZSP-AWEZNQCLSA-N 317.353 -0.762 0 40 DBAB COC(=O)[C@H]1CCCN1C(=O)C1CCN(S(C)(=O)=O)CC1 2803449 PKYKBLIWLWJJBJ-LLVKDONJSA-N 318.395 -0.178 0 40 DBAB CNC(=O)[C@@H](C)S(=O)(=O)Cc1nnnn1-c1ccccc1 44938276 GWBNUVUKASXZCK-SECBINFHSA-N 309.351 -0.288 0 40 DBAB COCCN1CCCN(C(=O)Cn2nc(O)ccc2=O)CC1 48309976 RMFSENSPTGBGAZ-UHFFFAOYSA-N 310.354 -0.870 0 40 DBAB O=C(c1ccc[nH]c1=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 57287705 ZODZIRFTKJRDFV-LBPRGKRZSA-N 305.334 -0.162 0 40 DBAB O=C(CN1CCN(CCN2CCCCC2)CC1)N1CCOCC1 69702579 HAQWGVPMNPHGBE-UHFFFAOYSA-N 324.469 -0.051 0 40 DBAB CC(C)CS(=O)(=O)CC(=O)N1CCN(C[C@H](C)O)CC1 69778977 QAXAQUJOSISVQM-LBPRGKRZSA-N 306.428 -0.418 0 40 DBAB O=C(CN1C(=O)CCC1=O)NC[C@]1(O)CCOc2ccccc21 75158095 BFGYWCBFOGTVGO-MRXNPFEDSA-N 318.329 -0.078 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)C1CCCC1 77264022 RNGYPTBSYVPBHU-KFWWJZLASA-N 311.426 -0.237 0 40 DBAB biogenic,in-vitro CN(C)S(=O)(=O)CCCN1CCN(c2nccn2C)CC1 84331666 LOASLKRPHBXVOK-UHFFFAOYSA-N 315.443 -0.176 0 40 DBAB CN1CCN(C)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O 96230021 YTUVHEIIHNUMHH-UHFFFAOYSA-N 303.366 -0.145 0 40 DBAB CN(C)c1ncnc2c1CN(CC(=O)N1CCNC1=O)CC2 97201775 RIKXIFMXTRHFAS-UHFFFAOYSA-N 304.354 -0.548 0 40 DBAB C[C@H]1CCN(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1 547558561 YXQCBKJMRJVPJP-WCBMZHEXSA-N 302.356 -0.418 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 575425782 WJQSPEGNHMAHND-WDEREUQCSA-N 319.404 -0.260 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]12)N1CCCC1 1565544531 KFMXEKQYFLHKHU-GXSJLCMTSA-N 303.322 -0.141 0 40 DBAB Cn1cnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)cc1=O 2086854855 YTOOLTCYIRFHSB-JTQLQIEISA-N 312.395 -0.169 0 40 DBAB COc1ccc(C(=O)OCC(N)=O)cc1S(=O)(=O)N(C)C 6433416 WGYKDTZTYYLQDH-UHFFFAOYSA-N 316.335 -0.412 0 40 DBAB COC(=O)CNC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 6679645 SBEMWQTUVGUVDT-UHFFFAOYSA-N 311.319 -0.949 0 40 DBAB C[C@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCSC3)C2=O)CCO1 29865878 WDJLEJBPNFDDDA-TVQRCGJNSA-N 313.379 -0.339 0 40 DBAB C[S@](=O)Cc1cccc(C(=O)N2CCO[C@@H](C(N)=O)C2)c1 50856512 CMENWFMTSUPFIQ-XUSGNXJCSA-N 310.375 -0.109 0 40 DBAB COC(=O)C[C@@H](C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 71853841 KLOIRNMINDIFEN-SECBINFHSA-N 319.317 -0.242 0 40 DBAB COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)[C@@H]1CCC(=O)O1 84456842 GGVHQYIIRIERJU-ZJUUUORDSA-N 315.322 -0.061 0 40 DBAB CCN1C(=O)CO[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]21 96246282 QUGOQNXXXFPDAG-UWVGGRQHSA-N 314.367 -0.960 0 40 DBAB CCN1CCn2c(nn(CC(=O)NCCC(C)C)c2=O)C1=O 98213012 YLRVSBVRHJPIEC-UHFFFAOYSA-N 309.370 -0.317 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC(=O)Nc1ccn(C)n1 585287965 KAXZAAZOVRYXQX-GYSYKLTISA-N 312.370 -0.281 0 40 DBAB Cn1cnc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21 624493447 QEDBZPVVWDZZED-UHFFFAOYSA-N 322.394 -0.023 0 40 DBAB COCCN1CC2(CCN(C(=O)c3ncn(C)n3)CC2)CC1=O 1565551613 IJLNSVWFUBFBNP-UHFFFAOYSA-N 321.381 -0.084 0 40 DBAB COCCCNC(=O)CN(C)CCC(=O)N(C)CC(=O)OC 71893077 OMYIQDAVYSGQKX-UHFFFAOYSA-N 317.386 -0.908 0 40 DBAB COC(=O)[C@H]1CN(C(=O)CN)CCN1C(=O)OC(C)(C)C 79418538 RDIBFQDEIYIAGR-SECBINFHSA-N 301.343 -0.434 0 40 DBAB Cn1cc(NC(=O)NC[C@H](O)CN2CCCC2=O)ccc1=O 95956425 KPXJHYOTUDKVAH-NSHDSACASA-N 308.338 -0.510 0 40 DBAB O=C(c1cc[nH]n1)N1CCCn2nnc(Cn3cnnc3)c2C1 96259559 SPUHQNKCHHLZEH-UHFFFAOYSA-N 313.325 -0.313 0 40 DBAB O=S(=O)(N1CCCC1)N1CC[C@@](O)(CN2CCCC2)C1 257206099 BBVOMMQUBUMWEN-CYBMUJFWSA-N 303.428 -0.140 0 40 DBAB CC(=O)N1CCN(C(=O)c2cnc(C)nc2)C[C@@H]1C(=O)N(C)C 257268499 MLYKIKZQTKIYAC-CYBMUJFWSA-N 319.365 -0.454 0 40 DBAB NCCC(=O)N[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257340778 ZHNIASTYMRTMJY-AUTRQRHGSA-N 319.369 -0.672 0 40 DBAB C[C@H]1NC(=O)COC12CCN(C(=O)CCS(C)(=O)=O)CC2 1614939181 VFMJVRVBEMNBTJ-SNVBAGLBSA-N 318.395 -0.683 0 40 DBAB C[C@@H](NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)C(N)=O 12880591 UHGUTZQEVOMGAL-SSDOTTSWSA-N 306.365 -0.758 0 40 DBAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCNC(=O)C1 16388844 XAVPOCSFNODJBQ-GFCCVEGCSA-N 319.361 -0.283 0 40 DBAB CCN1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)CC1=O 28432262 IFJRFMLVWXTPDN-LBPRGKRZSA-N 303.366 -0.006 0 40 DBAB C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCCN1S(C)(=O)=O 42369088 CJHWXINIEVAOBP-QWRGUYRKSA-N 300.384 -0.188 0 40 DBAB O=C(NCc1cccnc1-n1cncn1)[C@H]1CCS(=O)(=O)C1 44943234 UDBMOKFOXFGZDN-NSHDSACASA-N 321.362 -0.287 0 40 DBAB Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@H](C)C(N)=O 55998969 FLRUUMRAPFIPPQ-MRVPVSSYSA-N 320.392 -0.449 0 40 DBAB CNC(=O)NC(=O)CN1CCC(NC(=O)c2cc(C)on2)CC1 58209563 WWBGJICGVFOWTH-UHFFFAOYSA-N 323.353 -0.367 0 40 DBAB COc1cccc(CC(=O)N[C@H]2CN(C(C)=O)C[C@H]2C(N)=O)c1 257203944 ASHQJBTTXICBON-KGLIPLIRSA-N 319.361 -0.314 0 40 DBAB Cn1cc(C(=O)N[C@@H]2C[C@H]3Oc4cccnc4N[C@H]3[C@@H]2O)cn1 257216384 CUIINDKIINZNNT-OJAKKHQRSA-N 315.333 -0.080 0 40 DBAB CC(=O)NCC(=O)N1CCO[C@H](c2ncc(CN(C)C)[nH]2)C1 257248413 JDOUVJMBDYITIL-LBPRGKRZSA-N 309.370 -0.493 0 40 DBAB CC(=O)N1C[C@@H]2CN(C3CCOCC3)CCN2[C@](C)(CO)C1 514288334 LXZYCZRXWIBDJB-HOTGVXAUSA-N 311.426 -0.235 0 40 DBAB biogenic,in-vitro O=C(CN1CC(Cn2cncn2)C1)N=c1[nH]oc2ncccc12 1888929996 WUKOYXXGESRVAM-UHFFFAOYSA-N 313.321 -0.193 0 40 DBAB C[C@@H]1CN(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)CCO1 12344725 KUXUKIFNORKBTC-BXUZGUMPSA-N 319.361 -0.013 0 40 DBAB CC(=O)NCCNC(=O)c1ccccc1CN1C(=O)CNC1=O 27671976 SGSLKHLWNTWGTE-UHFFFAOYSA-N 318.333 -0.396 0 40 DBAB CCCNC(=O)NC(=O)CN1CCN(C(=O)OCC)CC1 36389526 WSFIVSLHOXHYBJ-UHFFFAOYSA-N 300.359 -0.004 0 40 DBAB CN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C1CCCC1 48274357 RFVNPLKFGQAKOV-UHFFFAOYSA-N 319.365 -0.165 0 40 DBAB CCCN1CCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 54484722 ACSMXVVBZBHVFS-LBPRGKRZSA-N 303.428 -0.035 0 40 DBAB Cn1ccnc1CN1CCO[C@@](C)(C(=O)N2CCOCC2)C1 72379693 YODMKOFDBPFZSF-OAHLLOKOSA-N 308.382 -0.130 0 40 DBAB C[C@H](NC(=O)CN(C)C1CCS(=O)CC1)C(=O)N(C)C 95962965 HGTZPRHVUAZIBK-UHVLBDPFSA-N 303.428 -0.578 0 40 DBAB O=C(C1=NO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]12)N1CCOCC1 1565544583 NNUXYHVSZVQBIM-VHSXEESVSA-N 311.313 -0.440 0 40 DBAB CN1C[C@@]2(COCC1=O)CN(C(=O)c1ccn(C)n1)CCO2 2037984900 QXZNBLKQULSLHB-AWEZNQCLSA-N 308.338 -0.880 0 40 DBAB O=c1nc(NCc2ccco2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5496478 OWGQEHVCSIBEEF-SQNXGDPESA-N 323.305 -0.940 0 40 DBAB O=C(Cn1ncc2ccccc2c1=O)N[C@H]1CCS(=O)(=O)C1 9726342 ZEMAZBGILIXHCW-NSHDSACASA-N 321.358 -0.300 0 40 DBAB Cc1cc(NCC(=O)N2CCNC2=O)ccc1-n1cnnn1 12521884 OJNVXJXRTWEOCY-UHFFFAOYSA-N 301.310 -0.066 0 40 DBAB CS(=O)(=O)N1CCC[C@H](C(=O)N2CCC(C(N)=O)CC2)C1 16248473 RFLFEQXMWXMIID-NSHDSACASA-N 317.411 -0.618 0 40 DBAB Cn1cc(S(=O)(=O)NC[C@H]2CCCCN2)cc1C(N)=O 44492669 AVKRUEXWQMQNMB-SECBINFHSA-N 300.384 -0.456 0 40 DBAB COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 56909195 MZDAQXSYVIPJJK-UHFFFAOYSA-N 303.322 -0.130 0 40 DBAB COC(=O)c1ccc(NCCCN(C)S(C)(=O)=O)nn1 58167040 CHVIMCOIVKENMG-UHFFFAOYSA-N 302.356 -0.043 0 40 DBAB Cc1cc(C)n(C[C@H]2CN(CCCS(N)(=O)=O)CCO2)n1 69776662 PIRHTWOPIBRZNV-CYBMUJFWSA-N 316.427 -0.121 0 40 DBAB O=C(CN1C(=O)CNC1=O)N1CCN(Cc2ccco2)CC1 71876828 VOLDKYKHHYKWOV-UHFFFAOYSA-N 306.322 -0.524 0 40 DBAB CC(=O)NCC(=O)NC[C@H]1Cn2nnc(-c3ccoc3)c2CO1 96069319 JAICRYIEJOLDRU-NSHDSACASA-N 319.321 -0.311 0 40 DBAB Cn1ccc(C(=O)N2CCC[C@H]2CCNS(C)(=O)=O)n1 257224885 FDVATNWGUHKCSU-JTQLQIEISA-N 300.384 -0.036 0 40 DBAB O=S1(=O)Cc2cnc(N3CCOCC3)nc2[C@H]2CNC[C@H]21 306131922 KTHGONYZBOWMLJ-WDEREUQCSA-N 310.379 -0.703 0 40 DBAB COC(CNS(=O)(=O)CCNC(=O)c1ccccc1)OC 4940896 JEHWMULMEDDVIA-UHFFFAOYSA-N 316.379 -0.045 0 40 DBAB CN(C)S(=O)(=O)NCCNC(=O)Cc1ccc(F)cc1 58268627 NEKOMUSPRIODKG-UHFFFAOYSA-N 303.359 -0.120 0 40 DBAB Cn1cnc(C(=O)NC[C@@]2(O)CCCN(c3cnccn3)C2)c1 257314686 UYBDSZYUHQQGOA-HNNXBMFYSA-N 316.365 -0.029 0 40 DBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(O)c3)C2)CN1C 575403986 KHISMCDULKPELS-CYBMUJFWSA-N 319.361 -0.337 0 40 DBAB CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1 575423001 NHCSQFCZYKRDHE-NEPJUHHUSA-N 319.404 -0.145 0 40 DBAB Cc1cn([C@H]2C[C@@H](OC(=O)C(C)C)[C@H](CO)O2)c(=O)[nH]c1=O 4142482 SSHSLSTUIDHENC-OUAUKWLOSA-N 312.322 -0.307 0 40 DBAB CCN1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 16681487 FKHNXJOATGWTHD-GFCCVEGCSA-N 303.428 -0.178 0 40 DBAB CS(=O)(=O)N1CCN(Cn2ncc3ccccc3c2=O)CC1 28707253 KXTPYRQNFLWTLZ-UHFFFAOYSA-N 322.390 -0.069 0 40 DBAB C[C@H](Cc1ccccc1Cl)NC(=O)NC(C(N)=O)C(N)=O 48449446 QDCWTHZXNOXWBX-SSDOTTSWSA-N 312.757 -0.091 0 40 DBAB CNC(=O)[C@H]1CN(C2CCOCC2)CCN(S(C)(=O)=O)C1 257326135 WVYXUZKDZMFCOK-NSHDSACASA-N 319.427 -0.895 0 40 DBAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCOCCO 8656771 FIZGZJWFUJKKNC-UHFFFAOYSA-N 321.337 -0.698 0 40 DBAB CCCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1 20465669 GUHMUKXFBBHPMB-CBBWQLFWSA-N 302.415 -0.414 0 40 DBAB biogenic,in-vitro CS(=O)(=O)N1CCC[C@H](C(=O)N(CC(=O)O)C2CC2)C1 37588866 AOPHNKYZGGISMZ-VIFPVBQESA-N 304.368 -0.266 0 40 DBAB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cn1ccc(=O)n(C)c1=O 69667657 WVPNYCGVSURDLK-OLZOCXBDSA-N 320.393 -0.368 0 40 DBAB CCn1ncc(S(=O)(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)c1C 257199837 AAZBNGDADAGKCO-CKYFFXLPSA-N 303.384 -0.284 0 40 DBAB Nc1cccc([C@@H]2CN(CC(=O)N3CCOCC3)CCO2)n1 257248956 JFZBMHQWKXKYLD-ZDUSSCGKSA-N 306.366 -0.104 0 40 DBAB Cc1nn(C)c(C)c1CC(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O 257253165 JXUNABUYKOKPFI-NEPJUHHUSA-N 307.398 -0.227 0 40 DBAB CN(C(=O)CCC(=O)O)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257271312 MXUCJCSIHFBGLF-LALPHHSUSA-N 314.382 -0.076 0 40 DBAB CN(C)[C@@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1ccco1 47648529 GUFAMLDBMFLLKI-ZJUUUORDSA-N 308.338 -0.013 0 40 DBAB C[C@@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)S(C)(=O)=O 71864385 XVIIYFYIUOFAJP-RYUDHWBXSA-N 320.455 -0.029 0 40 DBAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N=c1[nH]cc[nH]1 95479089 UHDKSUHYYOXOOQ-UHFFFAOYSA-N 306.303 -0.385 0 40 DBAB C[C@H]1Cc2cc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)ccc2O1 226795209 RCHNUTZTFGPTHV-ZETCQYMHSA-N 318.285 -0.320 0 40 DBAB CN(C)CCCNC(=O)[C@@]1(C)CN(S(C)(=O)=O)CCO1 257300991 RWLXDDWBTPLQRH-GFCCVEGCSA-N 307.416 -0.895 0 40 DBAB CN[C@H]1CCCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)C1 53202933 PWLJQTNPWAYNNN-VIFPVBQESA-N 300.384 -0.504 0 40 DBAB Cn1ccnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3312435 CKUUKWPXYNBNIS-UHFFFAOYSA-N 309.351 -0.625 0 40 DBAB Cn1ncc(NC(=O)C(=O)NCc2ccc(F)cc2)c1C(N)=O 13718810 JSPIDIBENMLLIN-UHFFFAOYSA-N 319.296 -0.087 0 40 DBAB Cc1ccc(NCC(=O)N2CCNC2=O)cc1-n1cnnn1 25742901 XGZIIVRGLBTDNS-UHFFFAOYSA-N 301.310 -0.066 0 40 DBAB CC(=O)N1CCN(C(=O)[C@H](CC(C)C)NS(C)(=O)=O)CC1 44717950 XYAKXUVOFUTMTP-LBPRGKRZSA-N 319.427 -0.359 0 40 DBAB CN(C)[C@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccco1 48302998 GLCTWRSYSLYIQL-SNVBAGLBSA-N 306.322 -0.451 0 40 DBAB O[C@H](CN1CCOCC1)CN1CCC[C@@H](Cn2cncn2)C1 69628214 NHHFSWNRXCAQPP-HUUCEWRRSA-N 309.414 -0.317 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1ccccc1 77264295 CBRIRUUZMNCKNL-OAGGEKHMSA-N 319.405 -0.114 0 40 DBAB biogenic,in-vitro Cc1noc([C@]23COC[C@H]2CN(S(=O)(=O)N(C)C)C3)n1 96110057 QIHUFYUQQPHBTD-MWLCHTKSSA-N 302.356 -0.616 0 40 DBAB Cc1noc([C@@]23CCO[C@@H]2CCN(S(=O)(=O)N(C)C)C3)n1 97953345 JGAJNRFAJTZYGR-ZYHUDNBSSA-N 316.383 -0.083 0 40 DBAB O=C(O)/C=C\C(=O)Nc1nccc(NC(=O)/C=C/C(=O)O)n1 100502024 CQMPPDNKEPZEFB-TZFCGSKZSA-N 306.234 -0.365 0 40 DBAB CCn1ncc(S(=O)(=O)N2CC[C@@](O)(CN(C)C)C2)c1C 257270596 MUWKUTHTCNILIB-CYBMUJFWSA-N 316.427 -0.101 0 40 DBAB CN(C)CC(=O)N1Cc2ccnn2CC[C@H]1CN1CCOCC1 585097332 KGDOXFFXMNKKES-AWEZNQCLSA-N 321.425 -0.122 0 40 DBAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC=O 2556591 OSEHTEQTVJQGDE-RYUDHWBXSA-N 322.317 -0.524 0 40 DBAB CN1CC(=O)N(CC(=O)N[C@H](C(N)=O)c2ccccc2)C1=O 41933808 FPEPTYKJRWUPJA-LBPRGKRZSA-N 304.306 -0.777 0 40 DBAB CC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 44895758 AWBKLKFZJONGRE-QWRGUYRKSA-N 305.400 -0.496 0 40 DBAB CC(C)N1C[C@@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1=O 46199435 UAKXFTFJZIBJOJ-MNOVXSKESA-N 302.396 -0.206 0 40 DBAB CC(C)(C)c1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1 54363402 SVSZVQOGPIMOIM-UHFFFAOYSA-N 317.407 -0.022 0 40 DBAB C[C@H]1CN(C(=O)CN2CCN(Cc3nccn3C)CC2)CCO1 69454185 APSLNLBGVNVJCM-AWEZNQCLSA-N 321.425 -0.215 0 40 DBAB C[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@@H]1N1CCOCC1 76053074 VGYYUPZNDDKGRC-AAEUAGOBSA-N 306.366 -0.427 0 40 DBAB Cc1cc([C@H]2CCCN(CC(=O)N3CCNC(=O)C3)C2)n[nH]1 84110903 QKPGUKPEIXYRNF-LBPRGKRZSA-N 305.382 -0.144 0 40 DBAB O=c1c2c([nH]n1CCO)CN(Cc1cc3n(n1)CCNC3)CC2 105569150 AECWUFZCCATMGQ-UHFFFAOYSA-N 318.381 -0.973 0 40 DBAB O=C(COc1ccc(-n2cnnn2)cc1)NCC1(CO)CC1 223221952 FADQLMPGNQJANI-UHFFFAOYSA-N 303.322 -0.070 0 40 DBAB CS(=O)(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCCO2)C1 247559077 YGZPMHBVOYPYGO-NSHDSACASA-N 314.367 -0.247 0 40 DBAB Cn1ccc(CN2CCN(S(=O)(=O)C3CC3)CC2)cc1=O 528611183 QCRVXGMLRXUXAY-UHFFFAOYSA-N 311.407 -0.005 0 40 DBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2nccn2C)nn1 1549159255 WJINKIFNIUUHKB-OUCADQQQSA-N 322.369 -0.924 0 40 DBAB CCOC(=O)Cn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 4945232 LJIKTSVDYBCWKD-UHFFFAOYSA-N 305.294 -0.452 0 40 DBAB CN(C)CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 5272409 MPVJHWUYTWEQJE-UHFFFAOYSA-N 311.363 -0.491 0 40 DBAB NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1 48302089 JVCGNLDGXUMPNI-JTQLQIEISA-N 311.363 -0.329 0 40 DBAB CC(=O)c1c[nH]c(C(=O)NCCN2CCS(=O)(=O)CC2)c1 58217093 FOKSSLCTZQZADS-UHFFFAOYSA-N 313.379 -0.323 0 40 DBAB Cc1nc(CN2CCC[C@H](NCCS(C)(=O)=O)C2)no1 69628732 CEYLNUDELAQTBX-NSHDSACASA-N 302.400 -0.023 0 40 DBAB CC[C@@H](O)CN1CCN(C(=O)c2ccc(C(N)=O)cn2)CC1 71881044 DCPLWODSAVSXPH-GFCCVEGCSA-N 306.366 -0.291 0 40 DBAB COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NS(C)(=O)=O)cc1 72321622 PHUFAQJWKNXESP-FDYHWXHSSA-N 301.364 -0.178 0 40 DBAB biogenic,in-vitro COc1ccc(O[C@H]2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)nn1 225440217 MAXAJGWYFOLAMR-MNOVXSKESA-N 320.349 -0.057 0 40 DBAB Cn1nccc1C(=O)NC[C@]1(O)CCN(c2cnccn2)C1 257267134 MGCBYQIPGAVHHP-CQSZACIVSA-N 302.338 -0.419 0 40 DBAB CNC(=O)[C@@]1(C)CN(CC2(O)CCN(C(C)=O)CC2)CCO1 585263391 YEXVFSBEPOUYOX-CQSZACIVSA-N 313.398 -0.803 0 40 DBAB O=C(c1cccc(F)c1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287926 IGBVQBQOMCIHMS-KFWWJZLASA-N 324.352 -0.296 0 40 DBAB COCCN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565543896 AKNBWKJPXKMNKA-MEBFFEOJSA-N 308.378 -0.168 0 40 DBAB Cn1c(=O)c2c(NN)nc(Cc3ccccc3)nc2n(C)c1=O 12409698 YNCDHHPFLGSCCR-UHFFFAOYSA-N 312.333 -0.096 0 40 DBAB CS(=O)(=O)CC[C@H](N)C(=O)Nc1ccc2oc(=O)[nH]c2c1 37040058 OHWQQRBRBIEDAE-QMMMGPOBSA-N 313.335 -0.178 0 40 DBAB in-vitro NC(=O)CN1CCN(C(=O)Cc2ccc3c(c2)CCO3)CC1 47616361 QGSOJTOIXHRHQE-UHFFFAOYSA-N 303.362 -0.207 0 40 DBAB CN1CCC[C@@](O)(CN2CCN(C(=O)[C@H]3CCCO3)CC2)C1 253388898 NBDGYCMXRXNFEK-ZBFHGGJFSA-N 311.426 -0.234 0 40 DBAB CO[C@@]1(CC(N)=O)COCCN(C(=O)Cn2cc(C)cn2)C1 585278771 FZRFMSPRUGOAGG-CQSZACIVSA-N 310.354 -0.689 0 40 DBAB C[C@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 536472 BEEDNGUCDXIYHQ-VIFPVBQESA-N 307.354 -0.206 0 40 DBAB Cn1c2ccccc2n2c(=O)n(CC(=O)N3CCOCC3)nc12 12117766 OMJSATKHIRANDH-UHFFFAOYSA-N 315.333 -0.154 0 40 DBAB COC(=O)C[C@H]1C(=O)NCCN1c1ncnc2c1cnn2C 22011438 ZZAHYMFFBCBGEX-VIFPVBQESA-N 304.310 -0.769 0 40 DBAB C[C@H]1CN(S(=O)(=O)NCCCN2CCCC2=O)C[C@@H](C)O1 40488056 ZMMRORFNWIMABH-TXEJJXNPSA-N 319.427 -0.058 0 40 DBAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@H]3C2=O)cc1 43753755 SILMRXCWZDWYNF-FQIARQCESA-N 317.297 -0.138 0 40 DBAB Cc1noc(CCCC(=O)N2CCN(S(C)(=O)=O)CC2)n1 44939352 PFQINZBJRFRPSG-UHFFFAOYSA-N 316.383 -0.195 0 40 DBAB NC(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)CC1 45546662 NWAIJAADOUDPBF-UHFFFAOYSA-N 300.322 0.000 0 40 DBAB Cn1cnc(C(=O)NC[C@]2(O)CCCN(c3cnccn3)C2)c1 257314687 UYBDSZYUHQQGOA-OAHLLOKOSA-N 316.365 -0.029 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCCn1cncn1 585288316 VACOYFFNVRGSDN-BZPMIXESSA-N 312.370 -0.055 0 40 DBAB Cn1cnnc1CN1CCO[C@H](C(=O)N2CCSCC2)C1 1888850095 MAIJEHUYTYCEJD-NSHDSACASA-N 311.411 -0.409 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1ccncc1)CCO2 2037984125 RFDOTBVZGGCBQJ-OAHLLOKOSA-N 305.334 -0.219 0 40 DBAB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@@H]2O1 5080458 VDVHAPVSQCJZHA-GZCUOZMLSA-N 323.309 -0.888 0 40 DBAB COc1cc2ncn(CC(=O)NCCCO)c(=O)c2cc1OC 20761707 YLDNKLXOYXIKRT-UHFFFAOYSA-N 321.333 -0.088 0 40 DBAB biogenic COC(=O)/C=C(\Nc1ccc(C(=O)O)cc1)C(=O)NCCO 21946267 KXOYEOVBUFIWSO-FLIBITNWSA-N 308.290 -0.038 0 40 DBAB OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@H]1O 22057065 HJXWZGVMHDPCRS-GFRUICAKSA-N 321.120 -0.255 0 40 DBAB in-vitro CC(=O)c1csc(NC(=O)Cn2ccc(=O)n(C)c2=O)n1 33161001 RVWAVQVLAPNMQS-UHFFFAOYSA-N 308.319 -0.155 0 40 DBAB O=C1C[C@@H](C(=O)NCCNC(=O)c2ccc(F)cc2F)CN1 65401511 SVJOSEGVZPYERM-MRVPVSSYSA-N 311.288 -0.053 0 40 DBAB O=C1NCC(=O)N2CCN(C(=O)CCc3cccnc3)C[C@H]12 65459906 ATJBRVUAQGTQAZ-GFCCVEGCSA-N 302.334 -0.817 0 40 DBAB CCCn1nnnc1CN1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1 72300731 VCTCQSDSKDKQNG-QMTHXVAHSA-N 321.385 -0.107 0 40 DBAB Cc1cnc(N2C[C@H]3OCC(=O)N(CCN(C)C)[C@@H]3C2)nc1 96081569 MFCHXGMLDKQKSW-CHWSQXEVSA-N 305.382 -0.237 0 40 DBAB CC(C)N1[C@H]2COC[C@H]1CN(S(=O)(=O)c1cn(C)cn1)C2 106792464 FGPNEJVVYYAPKW-VXGBXAGGSA-N 314.411 -0.098 0 40 DBAB O=C(NCCn1c(=O)[nH]c2ncccc2c1=O)C1CCOCC1 225795639 LPQZGICMMIAHPN-UHFFFAOYSA-N 318.333 -0.372 0 40 DBAB Cc1nnc2ccc(N3CCO[C@H](C(=O)NC4CC4)C3)nn12 1889091450 JANHEJPTPJHCIV-NSHDSACASA-N 302.338 -0.083 0 40 DBAB N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 2384847 PDSLRCZINIDLMU-QWRGUYRKSA-N 310.306 -0.304 0 40 DBAB endogenous,in-man O=C(NCCN1CCOCC1)C(=O)Nc1n[nH]c2ncccc12 40287893 KMBUDCHWOPYVRU-UHFFFAOYSA-N 318.337 -0.655 0 40 DBAB C[C@]12CCC(=O)N1[C@H](C(=O)N1CCO[C@H](C(=O)O)C1)CS2 43702116 IOSXTHYGGWUPJW-RVBZMBCESA-N 314.363 -0.248 0 40 DBAB CC(C)S(=O)(=O)NC[C@@H]1CCCN(CC(=O)NC(N)=O)C1 51101984 KXNKGEMSWSJBTR-JTQLQIEISA-N 320.415 -0.779 0 40 DBAB CNC(=O)[C@@H]1COC2(CN(C(=O)N(C)C)C2)CN1CC1CC1 306131877 KRVCQYRQMIKSON-LBPRGKRZSA-N 310.398 -0.421 0 40 DBAB COCCNC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1 408999162 PJPUGFFOJCMMJT-NSHDSACASA-N 309.322 -0.218 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3C[C@H](CC(=O)NC4CC4)O[C@@H]3C2)n1 585109001 MATHRTPKCXFVDP-MVWJERBFSA-N 319.365 -0.287 0 40 DBAB COc1ccc(CN2CC(=O)N3CS(=O)(=O)C[C@H]3C2=O)cc1 5298133 XGHGIACBDYEGBE-LBPRGKRZSA-N 324.358 -0.380 0 40 DBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]cnc43)[C@H]2O1 5817517 LIEKLUBCIPVWQD-GTBBIVDNSA-N 308.294 -0.471 0 40 DBAB CCOc1c(CC)cnc2c1c(=O)n(CC(N)=O)c(=O)n2C 9571702 KVXKHZSYZWOHBJ-UHFFFAOYSA-N 306.322 -0.458 0 40 DBAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccc(=O)[nH]c1 48325758 JANGXCUPIPRBOY-ZIAGYGMSSA-N 321.377 -0.158 0 40 DBAB COc1ccc(S(=O)(=O)c2nnc3ncnn3c2N)cc1 95533217 XQLYHBGEVSLNLQ-UHFFFAOYSA-N 306.307 -0.057 0 40 DBAB O=C(NC[C@@H]1CC[C@H]2[C@@H]1OCCN2CCO)c1cnccn1 96082685 LCMSIKARFLRFHR-FPMFFAJLSA-N 306.366 -0.322 0 40 DBAB CCN1CCN(C(=O)NC[C@H](O)CCSC)C(=O)C1=O 1775967554 WNOHKSWUIKXFPA-SECBINFHSA-N 303.384 -0.499 0 40 DBAB COC(=O)Cn1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O 4314486 ONIPKVQCUZIBQZ-UHFFFAOYSA-N 319.321 -0.524 0 40 DBAB CCn1c(N)c(C(=O)CSc2ncccn2)c(=O)[nH]c1=O 6607994 AIERNWZMBNSZMY-UHFFFAOYSA-N 307.335 -0.096 0 40 DBAB CCn1cc(NC(=O)Cn2ccc(C(=O)O)n2)c(C(N)=O)n1 20614803 VNFXEBBICOJAFI-UHFFFAOYSA-N 306.282 -0.465 0 40 DBAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCCNS(C)(=O)=O 29684376 FZRKAJCPFDLFRJ-BXKDBHETSA-N 314.363 -0.120 0 40 DBAB CCCN(C(=O)CCN1CCCC1=O)[C@@H]1COC[C@@H](O)[C@H]1O 643585391 FUTWWOYLUQDXLN-JMSVASOKSA-N 314.382 -0.642 0 40 DBAB COC(=O)CNC(=O)c1ccc(C(=O)NCC(=O)OC)cc1 29663 SMNBTZCWMRDABM-UHFFFAOYSA-N 308.290 -0.508 0 40 DBAB O=C(CSc1ncnc2c1cnn2CCO)N1CCOCC1 82053 BOBNYZAYJBFRNG-UHFFFAOYSA-N 323.378 -0.231 0 40 DBAB O=C(NCCO)C(=O)Nc1ccccc1C(=O)N1CCCC1 9306503 MUIFWZCXEWXRKJ-UHFFFAOYSA-N 305.334 -0.030 0 40 DBAB Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1C 20301918 NQUGTHZFNYYWFN-JTQLQIEISA-N 300.336 -0.090 0 40 DBAB in-vitro C[C@@H]1CN(CC(=O)N2CCN(c3ncccn3)CC2)CCO1 40479499 PJPKDQPRHVWUKE-CYBMUJFWSA-N 305.382 -0.154 0 40 DBAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@H]3C2=O)c1 43753753 AVFRBVPLNNJIIL-FQIARQCESA-N 317.297 -0.138 0 40 DBAB C[C@@H](Cc1ccc(Cl)cc1)NC(=O)NC(C(N)=O)C(N)=O 48447948 IOULKNXJXQORJG-ZETCQYMHSA-N 312.757 -0.091 0 40 DBAB CNC(=O)CN(C)C(=O)CCn1cnc2ccccc2c1=O 65621900 XNYSRBFRCOSKTF-UHFFFAOYSA-N 302.334 -0.009 0 40 DBAB COCCN(CC(=O)OC)C(=O)CNC(=O)Cc1ccccc1 95397110 ZPEXRUOROBBHSQ-UHFFFAOYSA-N 322.361 -0.007 0 40 DBAB O=C(NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCOCC1 100848235 CWGBZPDGBSWHAV-CYDGBPFRSA-N 319.361 -0.165 0 40 DBAB aggregator O=C(N[C@@H]1CN(Cc2ccc(F)cn2)C[C@H]1O)c1cc[nH]n1 257277597 NYQGGTNGBNSDOX-CHWSQXEVSA-N 305.313 -0.081 0 40 DBAB CNCC(=O)N1CCC[C@]2(CC1)Cc1c(N)nc(N)nc1O2 257336018 YMUXKHLKDDXELS-AWEZNQCLSA-N 306.370 -0.453 0 40 DBAB CCNS(=O)(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C 284713604 ZOKLBQONSZFDDK-LDYMZIIASA-N 301.372 -0.864 0 40 DBAB COc1cc(N2CCN(C(=O)CCNC(=N)O)CC2)ncn1 330912556 WUHOIICKEQGKSS-UHFFFAOYSA-N 308.342 -0.394 0 40 DBAB O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)[C@H]1CCOC1 390831428 RUINNBZYMCBKDG-QWRGUYRKSA-N 302.338 -0.144 0 40 DBAB CCN(CC)C[C@@H]1OC[C@H](NC(=O)C2CCOCC2)[C@H]1O 514289433 UEFNUVQEMMQIHV-MELADBBJSA-N 300.399 -0.001 0 40 DBAB biogenic,in-vitro O=C(/C=C/c1ccco1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287677 AHNBOZGWYQRASJ-RBUHOSLGSA-N 322.361 -0.442 0 40 DBAB Cc1ccc(-c2nnn(CC(=O)NC[C@H]3COCCO3)n2)o1 378667 DQJDPBVBVBAZJK-JTQLQIEISA-N 307.310 -0.227 0 40 DBAB CN1C(=O)N(C)[C@@H]2OC3O[C@@H]4[C@@H](OC3O[C@@H]21)N(C)C(=O)N4C 13427099 AJRIDPUDWMSBBF-RMJMHHOKSA-N 314.298 -0.969 0 40 DBAB CCNC(=O)CNS(=O)(=O)c1ccc(C(=O)OC)cc1 58166956 JPTUQOMTSYBJQT-UHFFFAOYSA-N 300.336 -0.112 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1 69814060 KMRQFXHNBXPTQR-NSHDSACASA-N 301.412 -0.566 0 40 DBAB CN1CCN(C[C@@]2(O)CCN(C(=O)Cc3cccnc3)C2)CC1 257213018 CFWSNAPQHJSVSE-KRWDZBQOSA-N 318.421 -0.165 0 40 DBAB Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3cnccn3)C2)c1 257280559 OLJOBOVQKLTTTM-LLVKDONJSA-N 309.351 -0.028 0 40 DBAB CN1C[C@@H]2COCCN2C2(C1)CN(C(=O)N1CCOCC1)C2 604380996 AMMAWQAYBUASBF-CYBMUJFWSA-N 310.398 -0.861 0 40 DBAB biogenic,in-vitro Cn1c(N)c(C(=O)COC(=O)c2cccnc2)c(=O)n(C)c1=O 3234832 FRGBZKVRDQSDBA-UHFFFAOYSA-N 318.289 -0.899 0 40 DBAB O=S1(=O)C[C@H]2[C@@H](C1)S(=O)(=O)N=C(O)N2c1ccccc1 4226989 PAKGPDMGILGSKD-VHSXEESVSA-N 316.360 -0.084 0 40 DBAB O=C(NCCO)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 9737936 CJFLLRHUKXRFSD-UHFFFAOYSA-N 303.318 -0.431 0 40 DBAB O=C1CCCc2[nH]c(=O)c(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc21 44089211 WEMNDWBQFPDRMX-MRVPVSSYSA-N 324.358 -0.189 0 40 DBAB C[C@H](N1CCN([C@@H](C)S(=O)(=O)O)CC1)S(=O)(=O)O 59710939 XWGRYGKFRRLUQQ-HTQZYQBOSA-N 302.374 -0.928 0 40 DBAB CCN(CC)C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 89967695 GVJKCZSPTZHHEA-RYUDHWBXSA-N 319.427 -0.464 0 40 DBAB O=C1NC(=O)C2(CCN(C(=O)c3n[nH]c4c3CCC4)CC2)N1 97789438 DOWJFBQTZMWMKU-UHFFFAOYSA-N 303.322 -0.287 0 40 DBAB NC(=O)COc1ccc(C=c2sc3ncnn3c2=O)cc1 254526010 ZIIJUOVRQPQUNT-UHFFFAOYSA-N 302.315 -0.437 0 40 DBAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCO)cc1 408594796 PHWVSFJZEMBNHV-SNVBAGLBSA-N 316.379 -0.139 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2cccc(OCCN)c2)[C@@H]1O 643586185 FUSOMZLRGSNVDW-KFWWJZLASA-N 324.377 -0.129 0 40 DBAB CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]21 1565544796 RJNQPCSITRQKHA-ZJUUUORDSA-N 306.359 -0.250 0 40 DBAB C[C@@H](O)CNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 12233489 XUFSMPUTCWCUKH-SNVBAGLBSA-N 315.333 -0.099 0 40 DBAB CN(C)C(=O)CN1CCN(c2ncnc3c2cnn3C)CC1 14261243 UOHKWHXEOBWDCE-UHFFFAOYSA-N 303.370 -0.427 0 40 DBAB O=C(NCCCN1CCOCC1)C(=O)Nc1c[nH]ccc1=O 44920797 ONUMVQJXZNMTPB-UHFFFAOYSA-N 308.338 -0.848 0 40 DBAB CC(C)N(CCCNC(=O)CCn1cncn1)S(C)(=O)=O 47042651 ITOIEMZMCMGWPB-UHFFFAOYSA-N 317.415 -0.156 0 40 DBAB O=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)Cn2cccn2)CC1 48262217 ZXIZVVFITBDNGX-KGLIPLIRSA-N 308.382 -0.433 0 40 DBAB CCOC(=O)N1CCN(C(=O)CNC(=O)c2cnccn2)CC1 72405358 MQMRCIGSGHROJG-UHFFFAOYSA-N 321.337 -0.493 0 40 DBAB CN(C)C(=O)CN1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1 96248865 JMYUHFSWMDMHSQ-NEPJUHHUSA-N 309.345 -0.407 0 40 DBAB Cc1nccn1CC(=O)NC[C@]1(O)CCN(c2ncccn2)C1 257320964 VZMXDMHNXMRBPA-OAHLLOKOSA-N 316.365 -0.261 0 40 DBAB Cn1nc(C(=O)NCc2cn(-c3cccnc3)nn2)ccc1=O 575414524 VTMXKKOLKBHIHF-UHFFFAOYSA-N 311.305 -0.314 0 40 DBAB CN(C)C(=O)CNS(=O)(=O)c1ccc2c(c1)OCCO2 8516439 KUUJUFUZTAKUBH-UHFFFAOYSA-N 300.336 -0.176 0 40 DBAB O=c1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCC4)O[C@H]32)c(=O)[nH]1 38690619 IYECRWNHISPZRG-HJQYOEGKSA-N 310.306 -0.519 0 40 DBAB CC(=O)NCC(=O)NCc1ccnc(N2CCN(C)CC2)c1 65393038 NUJVFFMTQJWHET-UHFFFAOYSA-N 305.382 -0.414 0 40 DBAB CN(C)C(=O)[C@@H]1CCCN1c1ncnc2c1cnn2CCO 65457988 MHBMGGIWPAIVKN-NSHDSACASA-N 304.354 -0.124 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 95461030 OIJNOVVKAAFSSV-NEPJUHHUSA-N 319.427 -0.728 0 40 DBAB O=C(C1CCCCC1)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1 217344694 XSFOJYZWQALWTO-OLZOCXBDSA-N 319.423 -0.064 0 40 DBAB O=C(NS(=O)(=O)C1CCC1)[C@@H]1COCCN1CC(F)F 225603567 JERMWLOFGCHKKV-VIFPVBQESA-N 312.338 -0.049 0 40 DBAB CC(=O)NCC(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1 257334596 YGPYISNHMYOQIV-LBPRGKRZSA-N 308.338 -0.522 0 40 DBAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1nnnc1CCO 521394558 XSSOOOYMNXBHAE-VHSXEESVSA-N 310.358 -0.388 0 40 DBAB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@H]1C=CS(=O)(=O)C1 575425522 ZMPXGVDZDCWSDV-YFKPBYRVSA-N 310.295 -0.509 0 40 DBAB Cc1nnc2c(N3CCC[C@H](NS(C)(=O)=O)C3)nccn12 681975859 MNQDMDJSFYZAJS-JTQLQIEISA-N 310.383 -0.049 0 40 DBAB Cn1c(N2CC[C@@H](C(=O)NC(C)(C)C)C2)cc(=O)n(C)c1=O 1888844654 VNUFTTTXBWPPQL-SNVBAGLBSA-N 308.382 -0.175 0 40 DBAB O=c1[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]c1=O 252932 CHWYWIAZSUIAFV-UHFFFAOYSA-N 311.319 -0.763 0 40 DBAB CCNC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1 9037243 UAYMWPPHQVYKTG-UHFFFAOYSA-N 304.310 -0.353 0 40 DBAB CNC(=O)NC(=O)CN1CCCC[C@H]1CCNS(C)(=O)=O 53218261 HNTVBPWDJWMSRJ-JTQLQIEISA-N 320.415 -0.764 0 40 DBAB CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ccoc1)C2 96108324 JOGRTTZCQVCWSC-YPMHNXCESA-N 314.363 -0.083 0 40 DBAB CCc1noc(CCC(=O)N2CCN(C)C[C@H](C(N)=O)C2)n1 257232011 GIZJGKSUKPNPAJ-JTQLQIEISA-N 309.370 -0.560 0 40 DBAB CN1CCN(Cc2cnc(N(C)C)nc2)C[C@H](C(=O)N(C)C)C1 257286419 PLNLYDFOFFIXAW-CQSZACIVSA-N 320.441 -0.006 0 40 DBAB Cn1ccc(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)n1 257324957 WQXFKWXIVYCYSZ-CQSZACIVSA-N 302.338 -0.419 0 40 DBAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)COc1ncccn1 585277554 MXGLRKDYVBDCRY-OAHLLOKOSA-N 322.365 -0.001 0 40 DBAB Cn1cccc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 3364160 FRWCEBIFWHNQOK-SECBINFHSA-N 300.336 -0.515 0 40 DBAB Cn1c(N)c(C(=O)COC(=O)CC2CCCC2)c(=O)n(C)c1=O 3500430 OPQVNAUHGAFJTB-UHFFFAOYSA-N 323.349 -0.028 0 40 DBAB Cn1c(=O)c2ccccc2n(CC(=O)NC[C@@H]2CCCO2)c1=O 5000067 PBMISGLSHBCGTL-NSHDSACASA-N 317.345 -0.005 0 40 DBAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCNC1=O 8156736 FSBWBWVQFKGNNZ-MRVPVSSYSA-N 312.355 -0.504 0 40 DBAB Cn1c(=O)c2c(ncn2CCC(=O)N2CCCCC2)n(C)c1=O 9365365 NKQKSINCWPTFEU-UHFFFAOYSA-N 319.365 -0.164 0 40 DBAB CCNC(=O)CN1CCN(c2ncnc3c2nnn3CC)CC1 13534345 GTYVZVSMCLLKMQ-UHFFFAOYSA-N 318.385 -0.501 0 40 DBAB CC[C@@H](C)NC(=O)CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 52718247 ZZWXLYZUKNJYKU-GHMZBOCLSA-N 319.427 -0.864 0 40 DBAB Cc1cc(C)c(S(=O)(=O)NC(CO)(CO)CO)cc1C 54363401 DLQHPTCAXDPXSD-UHFFFAOYSA-N 303.380 -0.394 0 40 DBAB CC(C)(C)n1nc(C(=O)NC(C(N)=O)C(N)=O)cc1C1CC1 71810518 LMCJGRQLIIOIMN-UHFFFAOYSA-N 307.354 -0.416 0 40 DBAB CC[C@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@@H]1N1CCOCC1 84736071 PUINBMCFYHYYLD-JSGCOSHPSA-N 320.393 -0.037 0 40 DBAB C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O 100499282 QFAIAZFIAATPSU-FJXKBIBVSA-N 316.310 -0.781 0 40 DBAB Cc1noc(C)c1C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1 5196636 ZBTVISRRWMOHFW-VIFPVBQESA-N 316.335 -0.248 0 40 DBAB Cc1cc(NC(=O)Cc2noc(C(=O)NCCN(C)C)n2)no1 40287677 UIISLLCLUMJRJT-UHFFFAOYSA-N 322.325 -0.161 0 40 DBAB CC(=O)N1CCN([C@H]2CN(CCS(C)(=O)=O)C[C@H]2C)CC1 78896108 ADALNMAITKYTPN-OCCSQVGLSA-N 317.455 -0.485 0 40 DBAB Cn1c(CS(=O)(=O)C[C@H]2CCCO2)cc(=O)n(C)c1=O 89741054 VRGZWHCYCRJKGC-SNVBAGLBSA-N 302.352 -0.822 0 40 DBAB O=C(C1CCCCC1)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O 217344084 LGPYIDXSCRKDCL-NEPJUHHUSA-N 305.396 -0.455 0 40 DBAB O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257245189 IOLGEKRDIIZGOZ-UMVBOHGHSA-N 317.345 -0.213 0 40 DBAB CN(CC1CCN(Cc2cc[nH]n2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585291693 RTLXFJSMMIGKNI-OAGGEKHMSA-N 324.425 -0.326 0 40 DBAB CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Sc1ncccn1 4259371 AGVMMEJVQIMYNU-SGIHWFKDSA-N 322.350 -0.032 0 40 DBAB biogenic,in-vitro COC(=O)CCCC[C@H]1SC[C@@H](NC(N)=O)[C@H]1NC(N)=O 4610618 NQKLRRHVMSEHMB-NQMVMOMDSA-N 318.399 -0.091 0 40 DBAB CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N 5993401 KKQWYQWOGRTPGO-UHFFFAOYSA-N 312.277 -0.052 0 40 DBAB O=C(c1ccccc1)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 25539729 XXLIEYXHMQWQSU-UONOGXRCSA-N 324.402 -0.398 0 40 DBAB CNC(=O)CN1CCC(NC(=O)Cn2nc(C)cc2C)CC1 46449219 FJFKGEWMXDFJJN-UHFFFAOYSA-N 307.398 -0.173 0 40 DBAB C[C@H](Cn1cccn1)NC(=O)N1CCN(S(C)(=O)=O)CC1 46465435 FYFFABYLJFBLFU-LLVKDONJSA-N 315.399 -0.442 0 40 DBAB Cc1ccc(C[C@H](C)NC(=O)NC(C(N)=O)C(N)=O)c(C)c1 66619509 SOVXCHVISDRLPC-JTQLQIEISA-N 306.366 -0.127 0 40 DBAB CC(C)(C)[C@H](O)CN1CCN(CCN2C(=O)CNC2=O)CC1 69814376 DDPUQRKHADEBBL-GFCCVEGCSA-N 312.414 -0.437 0 40 DBAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CNC(=O)N1 89969242 JPXQWQHSTJWAGL-LLVKDONJSA-N 315.333 -0.047 0 40 DBAB CNC(=O)CCN1CC[C@@H](N(Cc2noc(C)n2)C(C)=O)C1 95402374 VLGARPLMXOWOHP-GFCCVEGCSA-N 309.370 -0.063 0 40 DBAB COc1c[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1=O 524732269 AZASUWWSHLYGRD-UHFFFAOYSA-N 315.351 -0.899 0 40 DBAB Cn1ccnc1CN1[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1CO 2037971205 FOPQDZVPXUTTPO-HDEZJCGLSA-N 317.389 -0.070 0 40 DBAB CN1C(=O)N(C)[C@@H]2OC3O[C@@H]4[C@H](OC3O[C@@H]21)N(C)C(=O)N4C 368803 AJRIDPUDWMSBBF-QGPWORDESA-N 314.298 -0.969 0 40 DBAB O=C1NC(=O)[C@@]2(CCCc3ccc(N(CCO)CCO)cc32)N1 1572976 PLTYMGCBCBZJJF-INIZCTEOSA-N 319.361 -0.151 0 40 DBAB CC(=O)NCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O 2952157 XWBZHMGNWDJHFR-UHFFFAOYSA-N 318.333 -0.668 0 40 DBAB CCCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 5737649 GANNCSUPOYKSRR-UHFFFAOYSA-N 320.397 -0.025 0 40 DBAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)O)C1=O 21960909 YIZTXJMPQLWAKJ-CYBMUJFWSA-N 316.277 -0.486 0 40 DBAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCCCn1cccn1 45901285 MGBZVDOEAPWBFU-NSHDSACASA-N 300.384 -0.187 0 40 DBAB CNC(=O)[C@]1(C)CN(C2CCN(S(C)(=O)=O)CC2)CCO1 72379569 FBJNGJCEDJGNLC-ZDUSSCGKSA-N 319.427 -0.753 0 40 DBAB C[C@@H]1CN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)CCN1 88059596 HSRONPGNFGGYLF-SECBINFHSA-N 319.408 -0.684 0 40 DBAB NC(=O)CNC(=O)[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2 223369793 RZQYLDLBEQAZND-JTQLQIEISA-N 319.317 -0.492 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(N(C)C)nc2)[C@@H]1O 585285391 BRMJSIUTOXPMLJ-UTUOFQBUSA-N 310.354 -0.611 0 40 DBAB CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)O)O[C@H]2n1cnc2c(N)ncnc21 2955248 RRTBBKSJPNRFCG-OFHVYEONSA-N 321.293 -0.089 0 40 DBAB in-vitro CS(=O)(=O)N1CCN(CC(=O)NCC(F)(F)F)CC1 24508378 DMLDXYKLCXSFSP-UHFFFAOYSA-N 303.306 -0.758 0 40 DBAB O=S(=O)(c1ccccc1)c1c(OCCCO)no[n+]1[O-] 40421814 QIWYEOCQAIGINY-UHFFFAOYSA-N 300.292 -0.098 0 40 DBAB NC(=O)Cc1cccc(-c2nn3c(CC(N)=O)nnc3s2)c1 41126996 FZHGYLKGEGMSFA-UHFFFAOYSA-N 316.346 -0.092 0 40 DBAB COc1ccc2nc(CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)[nH]c2c1 67513969 GAJMSHZQDXSWCI-UHFFFAOYSA-N 315.289 -0.122 0 40 DBAB C[C@@H](NC(N)=O)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 71863624 FXZRLEUHMMWFLW-TZMCWYRMSA-N 320.393 -0.079 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O)c1ccc(F)cc1 77265389 XMSZYHSAQPBRBR-MCIONIFRSA-N 310.325 -0.328 0 40 DBAB biogenic,in-vitro Cn1cc(C(=O)N2CCC[C@@H]2CCNS(C)(=O)=O)cn1 257235277 GXDQDQGCLKESQI-LLVKDONJSA-N 300.384 -0.036 0 40 DBAB CC(=O)N[C@@H]1CN(C(=O)CCCn2nc(C)cc2C)C[C@H]1O 257331483 XTAZWDSLTHSTSX-ZIAGYGMSSA-N 308.382 -0.012 0 40 DBAB Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]2OC(=S)O[C@@H]21 4823804 DGJYEBVIXPGGMN-PERBPWGJSA-N 309.307 -0.633 0 40 DBAB Nc1ncnc2cc3c(cc12)ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5389681 SPJSEZDBZALDCW-OPDFLTKYSA-N 317.305 -0.827 0 40 DBAB Cn1cnc2c1c(=O)n(CC(=O)Nc1nccs1)c(=O)n2C 8709985 NLCGOIUDPBNAHH-UHFFFAOYSA-N 320.334 -0.471 0 40 DBAB Cc1cc(NC(=O)[C@H](C)OC(=O)CC[C@@H]2NC(=O)NC2=O)no1 27081650 SFRHMBYHBZVRIJ-YUMQZZPRSA-N 324.293 -0.159 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 69658829 FKUBVGXYUNCGAN-NEPJUHHUSA-N 304.412 -0.664 0 40 DBAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H](C)n2cccn2)CC1 70040949 BFGMMHSVQYHIMF-ZIAGYGMSSA-N 310.398 -0.014 0 40 DBAB O=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)c1ccncc1 77265219 PVZHTHHXIIKTCX-KFWWJZLASA-N 321.377 -0.292 0 40 DBAB biogenic,in-vitro COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1 96183612 GSHHVOOERPSUIF-MELADBBJSA-N 308.382 -0.086 0 40 DBAB CC1(C)O[C@@H](CN2C(=O)C=CC2=O)[C@H](CN2C(=O)C=CC2=O)O1 98174849 PZPWTIVPIDHTKS-UWVGGRQHSA-N 320.301 -0.644 0 40 DBAB Cc1c[nH]c([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1 257261532 LHSQUXXXAULOFW-SNVBAGLBSA-N 305.338 -0.024 0 40 DBAB CC1([C@@H]2C[C@](C)(Cn3ccc(=O)[nH]c3=O)OC2=O)OCCO1 1590970 FHIGOTJBGNICSN-NOZJJQNGSA-N 310.306 -0.379 0 40 DBAB CCOC(=O)[C@H](CC(=O)OC)c1c(C)n(C)c(=O)n(C)c1=O 3844364 CKJZOIVSBSBJQI-SECBINFHSA-N 312.322 -0.398 0 40 DBAB biogenic CN(CC(C)(CO)CO)C(=O)CSc1nnnn1C1CC1 95444599 DZOHEIFIUHNBRY-UHFFFAOYSA-N 315.399 -0.451 0 40 DBAB Cc1cccc(OCc2cn(CC(=O)NCC(N)=O)nn2)c1 227160183 ILMNJENUKOEJNU-UHFFFAOYSA-N 303.322 -0.233 0 40 DBAB CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 239274884 AVNJCDRLZOVEDM-JMLLCIOISA-N 323.353 -0.716 0 40 DBAB biogenic COC(=O)[C@@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1 5493847 GMYHQQWOJIYKDU-MRVPVSSYSA-N 315.351 -0.305 0 40 DBAB O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(c2ncccn2)CC1 9531134 YCXQUHGUHUREGF-LBPRGKRZSA-N 324.406 -0.004 0 40 DBAB CN(C)C(=O)[C@@H]1COC2(CN(C(=O)c3cc[nH]n3)C2)CN1C 585094424 MNSPSFARJOOZJI-NSHDSACASA-N 307.354 -0.977 0 40 DBAB NC(=O)CN1CCC[C@H](NC(=O)Cc2cn3ccccc3n2)C1 1007661561 MWBXSLRKGBNSRX-LBPRGKRZSA-N 315.377 -0.057 0 40 DBAB COc1cc(C)nc(N(C)Cc2nnc3n2CCNC3=O)n1 1548485002 PLAWYIPVJCMDOR-UHFFFAOYSA-N 303.326 -0.235 0 40 DBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@H]3C2)n1 1565546189 VHFLUPRHEZNQFZ-AVGNSLFASA-N 321.381 -0.481 0 40 DBAB O=C(CO)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8394185 ZYMGTNASXCETSS-UHFFFAOYSA-N 300.336 -0.362 0 40 DBAB COCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 24781611 UVXAAQLPOJVXTQ-UHFFFAOYSA-N 302.338 -0.043 0 40 DBAB O=C(O)CNC(=O)CNS(=O)(=O)Cc1ccc(F)cc1 35384522 WMMANGVSAFVUDN-UHFFFAOYSA-N 304.299 -0.554 0 40 DBAB in-vitro CC(C)(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCOCC1 40477779 WHFSNKPTKCQMTO-LLVKDONJSA-N 319.427 -0.417 0 40 DBAB Cc1cc2n(n1)C[C@H](CNC[C@H](O)CN1CCCC1=O)CN2 58299891 FOJZHNBITVYCQB-OLZOCXBDSA-N 307.398 -0.194 0 40 DBAB CCn1nc2c(cc1=O)CN(CC(=O)NC1CCOCC1)CC2 72302198 JIAXQIZKLZLQHM-UHFFFAOYSA-N 320.393 -0.084 0 40 DBAB Cn1cc(N2C[C@@H]3CN(C(=O)c4ccnnc4)C[C@@H]3C2=O)cn1 96080774 FNENXDGPOVHJDZ-AAEUAGOBSA-N 312.333 -0.055 0 40 DBAB CC(=O)NCC(=O)N1Cc2ccnn2C[C@@H](c2nc(C)no2)C1 96188868 FPBIJVNRMGPHMW-NSHDSACASA-N 318.337 -0.163 0 40 DBAB Cn1cc(-c2noc(CNC(=O)Cn3ncccc3=O)n2)cn1 390830869 NZBBEXAEPXPHPU-UHFFFAOYSA-N 315.293 -0.657 0 40 DBAB CN1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12 514288853 GCAKEYDXPFVXMG-ZIAGYGMSSA-N 302.378 -0.343 0 40 DBAB biogenic,in-vitro CC1(C)O[C@H]2[C@H](O)[C@](O)(C[C@@H](O)C(C)(C)O)C[C@H](O)[C@@]23C[C@H]13 1772592030 WWTRFJPQNKMVAV-OYJMJFGXSA-N 316.394 -0.451 0 40 DBAB O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1F 3331826 ZESOJPGBVTZZKZ-UHFFFAOYSA-N 307.237 -0.002 0 40 DBAB Cn1ncc2c(=O)n(CC(=O)N3CCO[C@@H]4CCC[C@H]43)cnc21 53373932 KOOBTGVJWVVXGF-VXGBXAGGSA-N 317.349 -0.090 0 40 DBAB CC(=O)NCCCC(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 61985517 VOMDVHPTXFJCQI-GFCCVEGCSA-N 319.427 -0.310 0 40 DBAB O=c1n(C[C@H](O)CO)nc(C2CCNCC2)n1-c1ccccc1 67432293 JJUUUGPJYWMPJL-AWEZNQCLSA-N 318.377 -0.146 0 40 DBAB CCn1ccnc1CN1CCN(CCN2C(=O)CNC2=O)CC1 71863823 QVPGYVHONQFEJR-UHFFFAOYSA-N 320.397 -0.428 0 40 DBAB CNC(=O)[C@@]1(C)CN(C(=O)C2CCN(C(C)=O)CC2)CCO1 72379705 RJHLITFMWGOAKM-OAHLLOKOSA-N 311.382 -0.392 0 40 DBAB CC(=O)O[C@@H]1[C@H](OC(C)=O)CN2C(=O)C=C[C@@H](OC(C)=O)[C@H]12 78709695 UVXMIOMJNNRVNX-HBJVGIJOSA-N 311.290 -0.438 0 40 DBAB in-vitro O=C(NCCCN1CCCC1=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102331395 LDUVVSZUEINDHN-DJIHRAIXSA-N 308.334 -0.231 0 40 DBAB CN(C)S(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1 224220384 LUTWQIVUMJJVIZ-UHFFFAOYSA-N 322.408 -0.135 0 40 DBAB CO[C@@H]1CNC[C@@H]1NC(=O)c1cc(Cn2cc(C)cn2)on1 1548338121 VPBKCUWIZOQEBJ-QWHCGFSZSA-N 305.338 -0.056 0 40 DBAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4521849 IHNHAHWGVLXCCI-QNWHQSFQSA-N 318.278 -0.299 0 40 DBAB O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1 7268321 YMMFEKHXYXUDOB-SNVBAGLBSA-N 321.358 -0.300 0 40 DBAB Cn1ncc2c(N3CCN(CCS(C)(=O)=O)CC3)ncnc21 48332757 VGBMMJRECIVVRT-UHFFFAOYSA-N 324.410 -0.470 0 40 DBAB CCCn1c(N)c(C(=O)CN(CCO)C2CC2)c(=O)[nH]c1=O 58209959 KKDJNJALRDECFM-UHFFFAOYSA-N 310.354 -0.832 0 40 DBAB Cc1ccc(=O)n(CC(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)n1 76045275 UTTFSMBRXMZAGN-LLVKDONJSA-N 318.337 -0.422 0 40 DBAB O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1cccc(-n2cnnn2)c1 85468352 MALGTKRYOJFOPD-NTZNESFSSA-N 303.322 -0.476 0 40 DBAB COc1ccc(O[C@H]2CCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)nn1 225440287 MAXAJGWYFOLAMR-QWRGUYRKSA-N 320.349 -0.057 0 40 DBAB CN(C)CCCO[C@H]1[C@@H]([C@@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21 4175653 YXBQLONCIPUQKO-OFTGVCEQSA-N 305.371 -0.447 0 40 DBAB in-vitro CC1(C)O[C@H]2[C@@H](C(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5033974 RRTBBKSJPNRFCG-HGIWHZBTSA-N 321.293 -0.089 0 40 DBAB in-vitro COC(=O)CCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O 6660480 YAEGCSHERFWUKJ-UHFFFAOYSA-N 306.278 -0.188 0 40 DBAB O=C(CN1CCN(c2ccc3nnnn3n2)CC1)N1CCCC1 14139604 CUJBYFZYAKIPBH-UHFFFAOYSA-N 316.369 -0.736 0 40 DBAB CNC(=O)COc1cccc(CNC(=O)[C@H]2CC(=O)N(C)C2)c1 55783174 YOEYSBIBCXHYPI-LBPRGKRZSA-N 319.361 -0.094 0 40 DBAB Cn1cc([C@@H]2C[C@@H]2C(=O)NC2CCN(CC(N)=O)CC2)cn1 71841318 POLIJVCYKNTANK-STQMWFEESA-N 305.382 -0.411 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1 96038645 RFIVVSXMOWKXMR-IJLUTSLNSA-N 318.395 -0.306 0 40 DBAB CN1CC[C@@]2(COCCN(S(=O)(=O)c3cn(C)cn3)C2)C1 96201930 WCPXQEHPOZLFDE-CYBMUJFWSA-N 314.411 -0.237 0 40 DBAB CN(Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1)C[C@@H](O)C1CC1 98023248 KQOYRHAMJRFPEP-SECBINFHSA-N 307.354 -0.837 0 40 DBAB COCCn1c(=O)[nH]c(C(=O)O)c(CN2CCCCC2)c1=O 222654163 AYFZDKFYAWMMEK-UHFFFAOYSA-N 311.338 -0.133 0 40 DBAB O=C(N[C@@H]1CN(CC2(O)CCOCC2)C[C@H]1O)c1ccccn1 257280320 OKKAMKMTCOQOLG-ZIAGYGMSSA-N 321.377 -0.602 0 40 DBAB O=C(CN1C(=O)c2sccc2S1(=O)=O)N1CCOCC1 19894161 UIECHNOJJGZFMY-UHFFFAOYSA-N 316.360 -0.249 0 40 DBAB CN(C(=O)NCCCN1CCCC1=O)[C@H]1CCS(=O)(=O)C1 53909330 VPYBKMOXSMULJF-NSHDSACASA-N 317.411 -0.173 0 40 DBAB COCCNC(=O)[C@]12COC[C@H]1CN(c1cc(OC)ncn1)C2 96110031 CPAOMRWILSSLGM-IAQYHMDHSA-N 322.365 -0.299 0 40 DBAB CO[C@@H]1CCC[C@@H](NS(=O)(=O)c2cn(C)nc2C)[C@H]1O 257225639 FHDHROBVVSFJIH-CKYFFXLPSA-N 303.384 -0.065 0 40 DBAB O=C([C@H]1CCS(=O)(=O)C1)N1CC[C@](O)(CN2CCCC2)C1 257323563 WKXIYEDWYBNQLU-JSGCOSHPSA-N 316.423 -0.520 0 40 DBAB CN1C(=O)[C@@H]2[C@@H]3CC[C@]4([C@@H]5CNC[C@@H](C5)CN4C3=O)[C@@H]2C1=O 1888922143 VNRUQIFDVPRRHM-ANVOAEQESA-N 303.362 -0.552 0 40 DBAB CCS[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]cnc21 8652317 BFOSZVTVVAYRJS-CCQAIOMUSA-N 312.351 -0.508 0 40 DBAB Cc1nc(N)c2nc(C)c(=O)n([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1 22048337 MJVDCGSSLDHUHZ-IWSPIJDZSA-N 307.310 -0.974 0 40 DBAB in-vitro CC(=O)N[C@@H](C(=O)N1CCC[C@H](NS(C)(=O)=O)C1)C(C)C 29191198 BPEPTRFOJRYLKR-NWDGAFQWSA-N 319.427 -0.313 0 40 DBAB NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccc3F)C[C@H]21 67897682 SJCAGXHYXVNYEL-OLZOCXBDSA-N 307.325 -0.277 0 40 DBAB biogenic,in-vitro CN(CC(N)=O)C(=O)[C@@H]1CS[C@@]2(C)CSCC(=O)N12 71822618 ZJJRQDCQHGXFNS-CPCISQLKSA-N 303.409 -0.663 0 40 DBAB COCC(=O)N1CCN2C(=O)N(Cc3nccn3C)C[C@H]2C1 77266420 JVNCHADQHOHMPC-LLVKDONJSA-N 307.354 -0.485 0 40 DBAB biogenic,in-vitro Cn1cc(C(=O)NCCn2c(O)nc3ccsc3c2=O)nn1 238858309 KFJDJEAISUCOQS-UHFFFAOYSA-N 320.334 -0.278 0 40 DBAB CC(=O)N1CCN(C(=O)c2ccn(C)n2)C[C@@H]1C(=O)N(C)C 257329630 XKTUYUAELQGMRG-GFCCVEGCSA-N 307.354 -0.819 0 40 DBAB O=C(COc1cccnn1)NCCn1nc2c(cc1=O)CCC2 585150138 BYCGKWOGTMKFOS-UHFFFAOYSA-N 315.333 -0.283 0 40 DBAB CN1C[C@]2(COCC1=O)CN(C(=O)c1cc[nH]c1)C[C@H]2N(C)C 1565549767 BZPJPWIVHPFAAK-CZUORRHYSA-N 320.393 -0.124 0 40 DBAB COCC(=O)N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1 2055729790 KWSVHTHFFNJTTP-WDEREUQCSA-N 309.366 -0.139 0 40 DBAB CCOC(=O)C1=C(CSc2n[nH]c(N)n2)NC(=O)N[C@H]1C 14066486 GFXPOGKZTPTKKM-YFKPBYRVSA-N 312.355 -0.003 0 40 DBAB NC(=O)c1c(NC(=O)CN2CCNC(=O)C2)sc2c1CCC2 14109707 QQXNCLALQYPPNJ-UHFFFAOYSA-N 322.390 -0.294 0 40 DBAB O=C(Cn1ccc(=O)[nH]c1=O)NCCc1nc2ccccc2[nH]1 22370237 LCRKXWPJHFBXAU-UHFFFAOYSA-N 313.317 -0.228 0 40 DBAB CC(=O)NCCNC(=O)CN1CCc2ncnc(N(C)C)c2C1 65479624 DMZSYSDEXPYBFQ-UHFFFAOYSA-N 320.397 -0.847 0 40 DBAB Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)N2CCNC2=O)n1 69624959 IQXIPBRJUUZMMV-LBPRGKRZSA-N 306.370 -0.089 0 40 DBAB CC1(C)NC(=O)N(CCN2CCO[C@@H](Cn3cncn3)C2)C1=O 69981424 WOUFCBUJACZWSQ-LLVKDONJSA-N 322.369 -0.691 0 40 DBAB Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCN(C)C(=O)C3)CCO2)n1 78888583 OQZHASXCYGISPV-MNOVXSKESA-N 307.354 -0.119 0 40 DBAB CCc1n[nH]c([C@@H]2CN(CCNS(=O)(=O)CC)CCO2)n1 83830127 PPSLZSLXASTNFA-JTQLQIEISA-N 317.415 -0.320 0 40 DBAB CNC(=O)CCN1CC[C@H](N(Cc2noc(C)n2)C(C)=O)C1 95402375 VLGARPLMXOWOHP-LBPRGKRZSA-N 309.370 -0.063 0 40 DBAB O=C1CN(C(=O)CN2CCO[C@H](c3nccs3)C2)CCN1 97199702 WXIHWKIBFAFRME-JTQLQIEISA-N 310.379 -0.525 0 40 DBAB COc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C1 225388819 ZQBBURORGRFNIW-MNOVXSKESA-N 320.349 -0.057 0 40 DBAB CCOC(=O)N(n1nnc2ccccc2c1=O)S(C)(=O)=O 255187388 DENCFMFLXCGNHT-UHFFFAOYSA-N 312.307 -0.154 0 40 DBAB Cc1noc(CNC(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)n1 257225802 FHWPOXUAXQWAJF-LLVKDONJSA-N 318.355 -0.955 0 40 DBAB Cc1nn(C)cc1C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1 257278484 OCLNETDULZFZKP-HNNXBMFYSA-N 316.365 -0.110 0 40 DBAB Cn1ccc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)cc1=O 1888849891 HDPBCORFYVWZOQ-AWEZNQCLSA-N 321.377 -0.555 0 40 DBAB O=C(O)COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CO 2060992647 QLJMJGOHDGJAIB-JTQLQIEISA-N 315.709 -0.013 0 40 DBAB CC(=O)OCCN(CCOC(C)=O)C(=O)[C@@H](C)OC(C)=O 1602658 VRQHUGPMGXNRMU-SECBINFHSA-N 303.311 -0.107 0 40 DBAB CN1C(=O)N(C)[C@H]2OC3O[C@@H]4[C@@H](OC3O[C@@H]21)N(C)C(=O)N4C 4940679 AJRIDPUDWMSBBF-XKTNFCBFSA-N 314.298 -0.969 0 40 DBAB CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccccc2)c1=O 32682473 UMDPNTIWXJJHLE-UHFFFAOYSA-N 317.349 -0.166 0 40 DBAB COC(=O)CCNC(=O)CCn1nnc2ccccc2c1=O 53168885 BOQOMXFBKBCLAC-UHFFFAOYSA-N 304.306 -0.139 0 40 DBAB Cc1nc(CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)no1 72274143 XZPKSLSAZTUWAF-UHFFFAOYSA-N 321.337 -0.829 0 40 DBAB CC1(C)OC(=O)C[C@@H]1C(=O)N1CCN(S(C)(=O)=O)CC1 96116624 RTNUIOBIRCAENY-SECBINFHSA-N 304.368 -0.568 0 40 DBAB CC(=O)NCC(=O)N1CCO[C@@H](c2ncc(CN(C)C)[nH]2)C1 257248412 JDOUVJMBDYITIL-GFCCVEGCSA-N 309.370 -0.493 0 40 DBAB Cc1cn(C)c([C@@H]2CN(C(=O)CN3C(=O)CNC3=O)CCO2)n1 257324106 WNEYUMFLRNXQBU-JTQLQIEISA-N 321.337 -0.820 0 40 DBAB COC(=O)COc1ccc(S(=O)(=O)NCCCO)cc1 409128433 FOIVXZUQKKSUJR-UHFFFAOYSA-N 303.336 -0.101 0 40 DBAB COCCNC(=O)Cc1cn2c(n1)[C@H](C)N(C(=O)COC)CC2 585096511 REKCCNJLDRVQBB-NSHDSACASA-N 324.381 -0.262 0 40 DBAB CN1CC[C@@H](C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1=O 45335977 AKCUCTHIBCXVNF-LLVKDONJSA-N 317.411 -0.651 0 40 DBAB COCCN1CC[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]2C1=O 96249036 DCTKVXVZVHDWQI-JQWIXIFHSA-N 302.396 -0.095 0 40 DBAB COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccn(C)n1)C2 248119865 JSCGKMVJFCVEEH-SNVBAGLBSA-N 313.379 -0.304 0 40 DBAB CCn1cc([C@H]2OCC[C@@H]2C(=O)N(C)[C@@H](COC)C(N)=O)cn1 500396909 LDBTTZSYJPMEMX-RWMBFGLXSA-N 324.381 -0.061 0 40 DBAB CO[C@@H]1COC[C@@H](N(C)C(=O)CCCN2CCCC2=O)[C@@H]1O 585287047 RJSFQYAZSNWWQG-JMSVASOKSA-N 314.382 -0.378 0 40 DBAB CCOC(=O)/C=C1/SCC(=O)N1CC(=O)N1CCOCC1 3319696 IEVRXJNUTFAVLB-KPKJPENVSA-N 314.363 -0.175 0 40 DBAB Cn1c(=O)oc2cc(S(=O)(=O)N(CCO)CCO)ccc21 9593474 FEJJNKXTODXJPF-UHFFFAOYSA-N 316.335 -0.893 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 12659171 OIXDAEIOQFFRMF-TVDPOAAXSA-N 309.318 -0.317 0 40 DBAB CC1CCN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 16483580 OEDBDVRINNJEFA-JTQLQIEISA-N 308.382 -0.031 0 40 DBAB Cc1nn(C)cc1C(=O)NCCNC(=O)c1cn(C)nc1C 22637753 XTGFIEWVXZKALP-UHFFFAOYSA-N 304.354 -0.070 0 40 DBAB CC(=O)N[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)C1CCCC1 40476105 GRQYJMDWWUKJSP-NEPJUHHUSA-N 302.396 -0.015 0 40 DBAB COC(=O)CCNC(=O)[C@@H](c1cnn(C)c1)N1CCOCC1 75093400 QHUQURFYPACNMS-CYBMUJFWSA-N 310.354 -0.527 0 40 DBAB O=C1CCC(C(=O)NCCn2nnc3ccccc3c2=O)=NN1 225798446 DCLUFZCJRXLOLL-UHFFFAOYSA-N 314.305 -0.826 0 40 DBAB CC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCOCC1 257234669 GUOQQDLFGKVKCR-WCVJEAGWSA-N 321.377 -0.201 0 40 DBAB NC(=O)[C@H]1CN(Cc2cnccn2)CCN(C2CCOCC2)C1 257277626 NYTLLMVUBOZTIZ-ZDUSSCGKSA-N 319.409 -0.125 0 40 DBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)C2(N)CCCC2)C1 257301387 RYHBMSUTPOREOC-GFCCVEGCSA-N 310.398 -0.689 0 40 DBAB CNC(=O)[C@H]1CN(CC(=O)N2CCCCC2)CCN(C(C)=O)C1 257310188 UEBMWWXUAVCXCD-AWEZNQCLSA-N 324.425 -0.475 0 40 DBAB CC(=O)N1CCC(CC(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)CC1 1848354313 FINADDOIPHWNGJ-KGLIPLIRSA-N 324.425 -0.171 0 40 DBAB CC1=C(C(=O)NC[C@H](C)O)CC(C(=O)NC[C@H](C)O)=C(C)N1 408403 GDFOJMSJUTWGHD-IUCAKERBSA-N 311.382 -0.478 0 40 DBAB Cn1c(NC(=S)NC(=O)c2ccco2)cc(=O)n(C)c1=O 551906 ROLNMGGYFMUYOF-UHFFFAOYSA-N 308.319 -0.196 0 40 DBAB CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)CO)C1 257214147 CKTFNKHHZJXXTG-VIFPVBQESA-N 301.368 -0.413 0 40 DBAB Cn1ccnc1CN1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257297785 RITVJHCMLOYFDP-IAQYHMDHSA-N 319.365 -0.120 0 40 DBAB O[C@@H]1COC[C@H]1N1CCN(c2cc(-n3cccn3)ncn2)CC1 2087122925 UULGNGLIKKMCFA-CHWSQXEVSA-N 316.365 -0.456 0 40 DBAB CCCCN(CCO)C[C@H](O)Cn1cnc2c(N)ncnc21 1588043 CFSDUSRVHUYZSK-NSHDSACASA-N 308.386 -0.136 0 40 DBAB CCCn1c(N)c(C(=O)CSc2nncn2C)c(=O)[nH]c1=O 6063503 PUDMSFPQSFKYGI-UHFFFAOYSA-N 324.366 -0.368 0 40 DBAB Cc1cc(NC(=O)Cn2c(=O)c(N(C)C)c(N)n(C)c2=O)no1 32739585 TWSVHCIXDQGFJS-UHFFFAOYSA-N 322.325 -0.870 0 40 DBAB Cc1ccccc1CS(=O)(=O)CC(=O)N1CCNC(=O)C1 58593552 ILTXJDHEPGSZFU-UHFFFAOYSA-N 310.375 -0.132 0 40 DBAB Cn1c(Cn2c(-c3cccnc3)noc2=O)cc(=O)n(C)c1=O 68920309 HGHRORBGLIOMAY-UHFFFAOYSA-N 315.289 -0.656 0 40 DBAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@](O)(CN(C)C)C1 257253580 JZLWRDGMQIUURV-LBPRGKRZSA-N 302.400 -0.584 0 40 DBAB O=C(Cc1ccncc1)N1CC[C@@](O)(CN2CCOCC2)C1 257341021 ZIMHRVNZJBIUEL-MRXNPFEDSA-N 305.378 -0.080 0 40 DBAB CC(C)NC(=O)NCCN[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C 515837566 XKDOLUJBCQSSIO-BXUZGUMPSA-N 322.413 -0.011 0 40 DBAB Cc1nnnn1-c1ccc(C(=O)N[C@@]2(C(=O)O)CCOC2)cc1 521885027 KUMMJNAMVCFWFJ-AWEZNQCLSA-N 317.305 -0.056 0 40 DBAB Cc1nnnn1-c1ccc(C(=O)N[C@]2(C(=O)O)CCOC2)cc1 521885028 KUMMJNAMVCFWFJ-CQSZACIVSA-N 317.305 -0.056 0 40 DBAB O=C(O)CNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 526059741 APXBGFJKKWENNW-NSHDSACASA-N 317.301 -0.056 0 40 DBAB O=C1NCCC[C@H]1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889108436 HKAHTYHAWPJXBV-ZYHUDNBSSA-N 301.412 -0.189 0 40 DBAB Cn1cc(S(=O)(=O)NCc2cccs2)c(=O)n(C)c1=O 4337558 MHRSMAGOQPQTCC-UHFFFAOYSA-N 315.376 -0.376 0 40 DBAB CNC(=O)NC(=O)CN1C[C@H](C(=O)NC)Oc2ccccc21 7253918 WFRMXFTYZLPRIW-LLVKDONJSA-N 306.322 -0.544 0 40 DBAB COc1ccnc2c1c(=O)n(CC(=O)NC(C)C)c(=O)n2C 9571626 DNHRRKJGBNAHGJ-UHFFFAOYSA-N 306.322 -0.372 0 40 DBAB OC[C@H](O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 19926706 KWBAXCRGCVDNJM-MRVPVSSYSA-N 313.745 -0.379 0 40 DBAB C[C@@H](CNC(=O)c1cn(CC(=O)N(C)C)nn1)CN1CCCC1 56984659 IRQVZIZZCRWKJS-LBPRGKRZSA-N 322.413 -0.172 0 40 DBAB Cc1noc([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1 71823483 KGCTWFJMMYOFIJ-SECBINFHSA-N 307.310 -0.364 0 40 DBAB O=C1NC[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O 79111881 UWSQCXJCJWKEGE-SNVBAGLBSA-N 309.347 -0.982 0 40 DBAB Cc1cc(C)n(-c2ccc(N3CC[C@@](O)(C(N)=O)C3)nn2)n1 516945629 CLUQRGCWTMHJIZ-AWEZNQCLSA-N 302.338 -0.294 0 40 DBAB CN(C)C(=O)[C@H]1COC2(CN(C(=O)C3(F)CCC3)C2)CN1C 575403156 DQZHCLCSBMTLEP-LLVKDONJSA-N 313.373 -0.122 0 40 DBAB COC[C@@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 5060745 GQOMCOUNIUMONS-SECBINFHSA-N 312.347 -0.018 0 40 DBAB Cc1cc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)no1 35269371 VXQRIALDMWRZFZ-UHFFFAOYSA-N 322.365 -0.400 0 40 DBAB CN1N=C(C(=O)NC2CCN(S(C)(=O)=O)CC2)CCC1=O 40510440 JFOHSMPXNNKVCP-UHFFFAOYSA-N 316.383 -0.865 0 40 DBAB O=C(O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C1=O 43753751 ZCVZLFODMQEZFF-VNRLQFKDSA-N 317.297 -0.138 0 40 DBAB CNC(=O)[C@H](C)S(=O)(=O)Cc1nnnn1-c1ccccc1 44938272 GWBNUVUKASXZCK-VIFPVBQESA-N 309.351 -0.288 0 40 DBAB C[C@H](COc1ccc(F)cc1)NC(=O)NC(C(N)=O)C(N)=O 50099177 GQAWLDUUSQWUKA-SSDOTTSWSA-N 312.301 -0.769 0 40 DBAB CN(C)CCNc1c(NCCCN2CCOCC2)c(=O)c1=O 101690023 TYXHNKUPKHOQNI-UHFFFAOYSA-N 310.398 -0.610 0 40 DBAB Cn1nccc1C(=O)NC[C@@]1(O)CCCN(c2cnccn2)C1 257320886 VZAXEDRVTQNQJT-HNNXBMFYSA-N 316.365 -0.029 0 40 DBAB CCN1C(=O)C[C@H](NCc2ccc(S(N)(=O)=O)cc2)C1=O 534899 JOOJCYJZPSDRTR-NSHDSACASA-N 311.363 -0.429 0 40 DBAB O=C1CN(CCCN2CCOCC2)CC(=O)N2CCCCN12 1579209 UQCWZXGFNGASCD-UHFFFAOYSA-N 310.398 -0.610 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCc1cccnc1)n2CCO 2329434 IFICYTSLKNARON-UHFFFAOYSA-N 316.321 -0.577 0 40 DBAB Cc1c(S(=O)(=O)N2CCC(C)CC2)c(=O)n(C)c(=O)n1C 5055933 HDWGGMRXZGUASJ-UHFFFAOYSA-N 315.395 -0.187 0 40 DBAB CCn1c(N)c(C(=O)CSc2cccc[n+]2[O-])c(=O)[nH]c1=O 7735537 SKIYPHYVFXCTEJ-UHFFFAOYSA-N 322.346 -0.253 0 40 DBAB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)O 13512460 RDDVQWWSPGFFNR-UHFFFAOYSA-N 303.072 -0.730 0 40 DBAB CN(C)c1nc(N)nc(CSCCN2C(=O)CNC2=O)n1 23079171 JZTDDQYXELKLBF-UHFFFAOYSA-N 311.371 -0.695 0 40 DBAB Cc1c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cnn1C 47456331 YMZDEGJRAYIGCJ-UHFFFAOYSA-N 300.384 -0.164 0 40 DBAB C[C@@H](N1CCN([C@H](C)S(=O)(=O)O)CC1)S(=O)(=O)O 59710940 XWGRYGKFRRLUQQ-YUMQZZPRSA-N 302.374 -0.928 0 40 DBAB CC[C@H](C)N(C)CCNC(=O)Cn1cnc2c(cnn2C)c1=O 66126886 DRRYYLQLIINZEA-NSHDSACASA-N 320.397 -0.024 0 40 DBAB CCOc1ccnc(N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)n1 71864030 GZJFDJVBTPLRBV-NSHDSACASA-N 319.365 -0.198 0 40 DBAB COCCN1C(=O)CO[C@H]2CN(C(=O)CCn3ccnc3)C[C@@H]21 257246231 ITEPETYORXKPMM-STQMWFEESA-N 322.365 -0.642 0 40 DBAB O=C(Cn1ccnc1)NC[C@]1(O)CCN(c2cnccn2)C1 257247451 IZCBLTYDTQYAJI-CQSZACIVSA-N 302.338 -0.569 0 40 DBAB CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(C(=O)c3ccco3)C[C@H]12 306137368 QUIUXEFAFLNAEH-HOSYDEDBSA-N 314.363 -0.084 0 40 DBAB CN(C)S(=O)(=O)NCCn1nc(-c2ccco2)ccc1=O 8954679 AYCBPRDSFCEXAC-UHFFFAOYSA-N 312.351 -0.101 0 40 DBAB Cn1cnc2c1c(=O)n(CC(=O)NCc1ccco1)c(=O)n2C 9154246 YEYDRVJSDQYGAG-UHFFFAOYSA-N 317.305 -0.657 0 40 DBAB COC(=O)c1c(N2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cnn1C 17031158 TXBDLQIHDAPXIX-JXUBOQSCSA-N 305.290 -0.127 0 40 DBAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 21500731 QVGGIKOTVXGKEZ-JTQLQIEISA-N 314.319 -0.504 0 40 DBAB in-vitro O=C(N[C@@H]1CCS(=O)(=O)C1)c1cnc2sccn2c1=O 28223097 WDKSJMHHXBJMJF-SSDOTTSWSA-N 313.360 -0.327 0 40 DBAB CN(CCO)CCOC(=S)N[C@]1(C)CCS(=O)(=O)C1 40168423 RKTMFAICMMYEOW-LLVKDONJSA-N 310.441 -0.621 0 40 DBAB O=C(CC[C@@H]1NC(=O)NC1=O)NCc1nnc2n1CCCC2 41143534 INAZUNODQIRPSD-QMMMGPOBSA-N 306.326 -0.781 0 40 DBAB CNC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 44911635 QKTXEXBJQGIBGW-QWRGUYRKSA-N 320.415 -0.703 0 40 DBAB CN(C)C(=O)CN1CCN(C(=O)c2nccnc2C(=O)O)CC1 72404057 PSNPEXNMWPQIMW-UHFFFAOYSA-N 321.337 -0.979 0 40 DBAB CCN(CC)S(=O)(=O)N1CCN(C)C[C@H](C(=O)NC)C1 257327321 XAXXKHPREZYBEK-NSHDSACASA-N 306.432 -0.817 0 40 DBAB CCN=c1ccnc(N2CCN(CC3(O)CCOCC3)CC2)[nH]1 2298183855 PSLPYQGNVAGHGJ-UHFFFAOYSA-N 321.425 -0.006 0 40 DBAB CC[C@H](N)C(=O)N1CCOCCOCCOCCOCC1 5004334 JXEWHKXEFOLTIX-ZDUSSCGKSA-N 304.387 -0.368 0 40 DBAB Cc1c(S(=O)(=O)N2CCC[C@H](C)C2)c(=O)n(C)c(=O)n1C 5055930 CPBMBMADBWKOAN-VIFPVBQESA-N 315.395 -0.187 0 40 DBAB Cc1cn([C@H]2C[C@@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O 15161904 SSHSLSTUIDHENC-GMTAPVOTSA-N 312.322 -0.307 0 40 DBAB CN1N=C(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)CCC1=O 29195089 WLTLOTYCFRRMFD-SECBINFHSA-N 316.383 -0.865 0 40 DBAB C[C@@H]1CCCCN1S(=O)(=O)NCC1(C(N)=O)CCOCC1 55246041 AHSYHVHTUVFOGR-LLVKDONJSA-N 319.427 -0.023 0 40 DBAB CN1CCO[C@@H](CNCc2cnc(N3CCOCC3)nc2)C1 69347472 GFWNPHNLCDMARB-AWEZNQCLSA-N 307.398 -0.267 0 40 DBAB CN(CC(=O)N1CCC[C@@H](n2ccnc2)C1)S(C)(=O)=O 69810495 SQHNGSVUWCCFEG-LLVKDONJSA-N 300.384 -0.062 0 40 DBAB Cn1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)C[C@@H]3C2=O)cn1 96053676 HVMAEPJXFDHGOY-CABZTGNLSA-N 310.379 -0.193 0 40 DBAB COCCNC(=O)[C@H]1C[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2O1 96100070 UZIZBUTVFHMQFR-AXFHLTTASA-N 306.384 -0.812 0 40 DBAB CC(C)/N=c1\ccccn1C(=O)Cn1ccc(=O)n(C)c1=O 104400152 IFEFFAFBGIRLQD-FOWTUZBSSA-N 302.334 -0.002 0 40 DBAB O=C(N[C@H]1CCNC12CCC2)N1CC[C@](O)(c2cnn[nH]2)C1 529356019 YKVGNZFSFAHGMY-IINYFYTJSA-N 306.370 -0.308 0 40 DBAB NC(=O)[C@H]1CCCN1C(=O)Cn1nnnc1-c1ccsc1 567355277 XSGUGNKJVYHVDJ-SECBINFHSA-N 306.351 -0.122 0 40 DBAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O 32917722 ZADOUHUTHDLNIA-ZCFIWIBFSA-N 300.292 -0.231 0 40 DBAB NS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 40217883 KXHZMEZRZXHXEN-UHFFFAOYSA-N 305.306 -0.074 0 40 DBAB COCCN1CCN(CCN2C(=O)NC(C)(C)C2=O)C[C@@H]1C 69976628 VWTIIEZYCRHMGQ-LBPRGKRZSA-N 312.414 -0.031 0 40 DBAB COc1ccc2nnc(CNC(=O)c3cn(C)nc3OC)n2n1 253401280 MRLGIVGSAKWJEH-UHFFFAOYSA-N 317.309 -0.195 0 40 DBAB Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(Cc3ccco3)C1)OC2 306132281 LDQXCPJMIBJKOD-HNNXBMFYSA-N 318.333 -0.290 0 40 DBAB N=c1n(CCN2CCOCC2)c2ccccc2n1CC(N)=O 811113 UNLPTNRWLNWKND-UHFFFAOYSA-N 303.366 -0.260 0 40 DBAB CO[C@H]1O[C@@H](COC(C)=O)[C@H](N(C)C(C)=O)[C@H]1OC(C)=O 4995343 NHRBYEWBUCWIOW-RVMXOQNASA-N 303.311 -0.301 0 40 DBAB C[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccn1 8777099 PGEJELIUXKGXJF-SECBINFHSA-N 324.362 -0.482 0 40 DBAB [O-][n+]1onc2c1[C@H](N1CCOCC1)CC[C@@H]2N1CCOCC1 20790896 MQIHSSGFLMZPAH-NWDGAFQWSA-N 310.354 -0.152 0 40 DBAB C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1)C(N)=O 24760371 MZTLZHCOEPDNJN-SFYZADRCSA-N 318.326 -0.091 0 40 DBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)NC[C@@H]2CCCO2)C1 48264834 DGPVAAPGXNXFHI-QWRGUYRKSA-N 305.400 -0.111 0 40 DBAB CN(C(=O)N[C@H]1CCCCNC1=O)[C@@H]1CCS(=O)(=O)C1 48273847 USSDSDCMNYXDIW-ZJUUUORDSA-N 303.384 -0.516 0 40 DBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)n2ccnc2)CC1 72269672 YXNNMXAEPXRCHN-KBPBESRZSA-N 310.398 -0.014 0 40 DBAB CC[C@@H]1CN(C(=O)CN2CCCNC2=O)C[C@@H]1N1CCOCC1 89948589 UTKANVKNCZDFSN-KGLIPLIRSA-N 324.425 -0.029 0 40 DBAB CS(=O)(=O)N1C[C@@H]2COC[C@H](C(=O)N3CCCC3)[C@@H]2C1 96065222 IZCUKGUKLMCTNW-UTUOFQBUSA-N 302.396 -0.237 0 40 DBAB Cc1ncc2c(n1)CC[C@H](NC[C@H](O)CN1CCOCC1)C2 516644697 CYHDTTJESRVNAY-GJZGRUSLSA-N 306.410 -0.075 0 40 DBAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Sc1ccccc1 4303660 FRBANKZKTRTKBB-MQLXINIDSA-N 313.375 -0.278 0 40 DBAB O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 19815578 MWMUBJRMDLYGPS-UHFFFAOYSA-N 320.393 -0.332 0 40 DBAB CC(=O)N1CCCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 40488048 IHUXMBKNFFJQOZ-RYUDHWBXSA-N 319.427 -0.105 0 40 DBAB Cn1cc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1C(N)=O 44761153 BAAYMZCAHGBLHQ-MRVPVSSYSA-N 314.367 -0.990 0 40 DBAB C[C@H](C(=O)N1CCOCC1)S(=O)(=O)c1nnc2ccccn12 44948193 XDNSBLHURYNOOT-SNVBAGLBSA-N 324.362 -0.250 0 40 DBAB CCCCN(CC(N)=O)S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 71818542 GBJIYVMGGAXLGE-PHIMTYICSA-N 307.416 -0.072 0 40 DBAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(c2cnccn2)CC1 71858408 WJXCXXNVAWRZJD-LLVKDONJSA-N 310.379 -0.440 0 40 DBAB CN1CCN(CCO)C(=O)C12CCN(Cc1cncn1C)CC2 96230100 AEDZUWRANPHPOE-UHFFFAOYSA-N 321.425 -0.479 0 40 DBAB CN(C)c1cnnc(N2CCN(S(=O)(=O)N(C)C)CC2)c1 224316230 NORVSQVAIXPDNC-UHFFFAOYSA-N 314.415 -0.529 0 40 DBAB Cn1nccc1CNC(=O)[C@]1(C)CN(S(C)(=O)=O)CCO1 257238057 HJJMUMYCVUYXCR-LBPRGKRZSA-N 316.383 -0.913 0 40 DBAB CNc1nccnc1[C@@H]1CN(S(=O)(=O)N(C)C)CCO1 257259545 KYWJHKVTCFWDSW-VIFPVBQESA-N 301.372 -0.302 0 40 DBAB O=S1(=O)CC[C@H](NC(=S)Nc2ncnc3[nH]cnc23)C1 575421548 KBCDKROGQOLPSK-LURJTMIESA-N 312.380 -0.174 0 40 DBAB Cc1cn2c(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3[nH]c2n1 585139120 GYZJVINWRMITKU-DJLDLDEBSA-N 305.294 -0.679 0 40 DBAB O=C(Cc1ccccc1)N1CC[C@](O)(CNCCCO)[C@@H](O)C1 585290688 TVHLKOZEROESJY-RDJZCZTQSA-N 322.405 -0.475 0 40 DBAB CCSC(SCC)[C@@H](OC)[C@@H](O)[C@H](O)[C@H](O)CO 4831491 YZLDLIZJEKWESJ-IMSYWVGJSA-N 300.442 -0.091 0 40 DBAB CNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)OC)cc1 15365459 UHAHGNQGSLZIRW-UHFFFAOYSA-N 300.336 -0.160 0 40 DBAB CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C(N)=O)c1 26759102 LBYJZAKLTKAQPT-UHFFFAOYSA-N 315.351 -0.839 0 40 DBAB Cn1ncc2c(=O)[nH]c(CN3CCC4(CC3)OCCO4)nc21 54418154 FKKJEFSFEAYVBQ-UHFFFAOYSA-N 305.338 -0.005 0 40 DBAB CCCc1noc2ncc(C(=O)NC(C(N)=O)C(N)=O)cc12 71827016 VJZNWLPEADMQMJ-UHFFFAOYSA-N 305.294 -0.756 0 40 DBAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(C)C[C@H]2C)o1 89938605 BGEUSQWQKMPITJ-SECBINFHSA-N 301.368 -0.036 0 40 DBAB CN(C)CCN1CCO[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]21 96054315 YAEHNSZPZFZCLH-OLZOCXBDSA-N 303.428 -0.575 0 40 DBAB CN(C)CC(=O)N1CCC[C@]2(CCCN2S(C)(=O)=O)C1 96215166 XTJZOGBOSXFDII-ZDUSSCGKSA-N 303.428 -0.035 0 40 DBAB CN1C[C@H](C(=O)O)CN2CCN(Cc3nccn3C)C[C@@H]2C1 306123764 AWBXJZXDEZCBHO-STQMWFEESA-N 307.398 -0.448 0 40 DBAB COc1cc(OC)cc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c1 585284609 KGMKAGSZSRXGCS-HONMWMINSA-N 311.334 -0.198 0 40 DBAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnc(N)nc1C 585287948 JGFMSAHUZFVPGA-UTUOFQBUSA-N 310.354 -0.132 0 40 DBAB Cn1c(O)nc(N2C[C@H]3CN(c4ccncn4)C[C@@H]3C2)cc1=O 1888842552 JLUVWOCGXFXHAM-GHMZBOCLSA-N 314.349 -0.152 0 40 DBAB CC(=O)N1CCN(C(C)=O)C2C1N(C(C)=O)CCN2C(C)=O 1590974 GDUMAUCMIKIQAM-UHFFFAOYSA-N 310.354 -0.940 0 40 DBAB COCCNC(=O)CN(C)CCn1nc2ccccn2c1=O 36393762 FIPNYNUILPOENG-UHFFFAOYSA-N 307.354 -0.810 0 40 DBAB Cc1noc(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1 40489076 CPLBXCQSOFSQEM-UHFFFAOYSA-N 301.368 -0.062 0 40 DBAB C[C@H]1CCCCN1S(=O)(=O)NCC1(C(N)=O)CCOCC1 55246042 AHSYHVHTUVFOGR-NSHDSACASA-N 319.427 -0.023 0 40 DBAB CN(C)S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCSCC1 66936862 XLVLCSITNUZOTQ-SNVBAGLBSA-N 307.441 -0.167 0 40 DBAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]1c1cc(CO)[nH]n1 72385322 IIXXCROYSYHGEW-GFCCVEGCSA-N 316.383 -0.384 0 40 DBAB Cc1nnn2c1CO[C@@H](CNS(=O)(=O)c1cn(C)cn1)C2 96199159 KWVKJLCJHDKYIH-VIFPVBQESA-N 312.355 -0.803 0 40 DBAB C[C@]1(C(=O)NCc2ccccn2)CN(S(C)(=O)=O)CCO1 257291800 QIQLDNKUZBAINK-CYBMUJFWSA-N 313.379 -0.252 0 40 DBAB COCCNC(=O)[C@H]1CN(C(=O)CCN(C)C)Cc2ccnn21 575404657 CZPYMGJYKJXFLX-CYBMUJFWSA-N 323.397 -0.519 0 40 DBAB COC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 5252878 NBIJWBIYEALZSO-CMPLNLGQSA-N 315.285 -0.064 0 40 DBAB CCN(CC)S(=O)(=O)N1C[C@H]2CCNC[C@@]2(NC(C)=O)C1 19713595 BNMZECKBDPETEF-CHWSQXEVSA-N 318.443 -0.627 0 40 DBAB CNC(=O)[C@H](C)S(=O)(=O)Cc1nnnn1Cc1ccccc1 40528562 MKDOMSOQPZVALY-JTQLQIEISA-N 323.378 -0.229 0 40 DBAB O=C(CN1CSCC1=O)N1CCN(c2cnccn2)CC1 71794316 GRBOFHCCZZWKEN-UHFFFAOYSA-N 307.379 -0.342 0 40 DBAB Cn1nc2c(cc1=O)CN(CCC(=O)N1CCOCC1)CC2 72302409 NKWDMUXXJGQJTN-UHFFFAOYSA-N 306.366 -0.613 0 40 DBAB COC[C@@](C)(NC(=O)Cn1nc2ccccn2c1=O)C(=O)OC 79093859 LLUFZQDMDSLYRP-CQSZACIVSA-N 322.321 -0.810 0 40 DBAB COc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1 225805817 XPCSTYPKCWPCHR-NXEZZACHSA-N 306.322 -0.257 0 40 DBAB CCNC(=O)CN1CCCN(C(=O)CCn2cncn2)CC1 331632310 ZLKYERYZVBXSBP-UHFFFAOYSA-N 308.386 -0.661 0 40 DBAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@H]1CCCO1 424150 HACGUVZQOWVMSZ-SNVBAGLBSA-N 303.318 -0.015 0 40 DBAB CCCn1c(C)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12 4314175 CWTWKVJOZOPTTH-UHFFFAOYSA-N 318.337 -0.647 0 40 DBAB Nc1cc(-c2ccco2)nn(CC(=O)N2CCOCC2)c1=O 12146653 YAPGBNNPUKLKFK-UHFFFAOYSA-N 304.306 -0.056 0 40 DBAB O=C(NCCc1ccc(O)cc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O 12389654 NAQOXUYVPHMHJT-UHFFFAOYSA-N 318.289 -0.934 0 40 DBAB CCn1c(=O)n(CC(=O)N2CCNC(=O)C2)c2ccccc21 24619477 NCRYAGKRQWQQFM-UHFFFAOYSA-N 302.334 -0.219 0 40 DBAB CC[C@@H]1CN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CCO1 40511252 GEXZOMSADLNCQG-SNVBAGLBSA-N 322.365 -0.253 0 40 DBAB NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCCNC2=O)c1 42479211 RYOOGXFOPFMQKP-LLVKDONJSA-N 311.363 -0.268 0 40 DBAB CNC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 44911632 QKTXEXBJQGIBGW-PHIMTYICSA-N 320.415 -0.703 0 40 DBAB NC(=O)[C@@H]1c2ccccc2CCN1CC(=O)N1CCOCC1 69563489 KPPFVKCUUKAVND-HNNXBMFYSA-N 303.362 -0.070 0 40 DBAB COCC(=O)N1CCc2ncnc(N3CCOCC3)c2CC1 96084076 YXNHVVQJQDMREM-UHFFFAOYSA-N 306.366 -0.113 0 40 DBAB CN(C)C(=O)CO[C@H]1CO[C@@]2(CCN(S(C)(=O)=O)C2)C1 96107706 FYGVOPYMNSZOOA-PWSUYJOCSA-N 306.384 -0.716 0 40 DBAB C[C@@H]1CN(C[C@H](O)CN2C(=O)[C@H]3CCCN3C2=O)C[C@@H](C)O1 106864282 ZIOFQWYCSOJMTI-FVCCEPFGSA-N 311.382 -0.117 0 40 DBAB O=C1CNC(=O)N1CC(=O)N1CCNC[C@@H]1c1ccccc1 257269069 MOLGVEBQALBHDJ-GFCCVEGCSA-N 302.334 -0.289 0 40 DBAB CO[C@H]1CN(C(=O)CNS(C)(=O)=O)CC[C@@]12CCCO2 257294177 QSXDLUXXWYPEFP-JQWIXIFHSA-N 306.384 -0.668 0 40 DBAB COc1ccccc1CC(=O)N1CCN(C(C)=O)C[C@H]1C(N)=O 257337894 YUXWNYAAHIOELV-ZDUSSCGKSA-N 319.361 -0.218 0 40 DBAB CCOC(=O)COc1ccc(S(=O)(=O)NCCO)cc1 409116740 LECKHFLOVJDYPT-UHFFFAOYSA-N 303.336 -0.101 0 40 DBAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCCO)C1 585291260 MKMYZWSFPTWYEW-ZBFHGGJFSA-N 308.378 -0.865 0 40 DBAB N[C@@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O 25315494 KVVLWUJYHPGICW-PWNYCUMCSA-N 308.979 -0.453 0 40 DBAB CS(=O)(=O)NCCCNC(=O)c1n[nH]c(=O)c2ccccc12 31216649 IRFDECUTDXCHTB-UHFFFAOYSA-N 324.362 -0.408 0 40 DBAB O=C(Cn1nc(-n2cncn2)ccc1=O)NCC(F)(F)F 40539763 JGMYODPQVOOKJD-UHFFFAOYSA-N 302.216 -0.498 0 40 DBAB CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C 47670739 BILDQQKEFHRRLA-UHFFFAOYSA-N 303.340 -0.084 0 40 DBAB CCS(=O)(=O)N1CCN(C(=O)NC[C@H]2COCCO2)CC1 52294612 JBMGYSCBLXRRTA-NSHDSACASA-N 321.399 -0.921 0 40 DBAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cnn1C 101590617 TXBDLQIHDAPXIX-AATLWQCWSA-N 305.290 -0.127 0 40 DBAB NC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cccc2ncccc12 108164338 YJHLIKYTDAAZAT-SKDRFNHKSA-N 321.358 -0.156 0 40 DBAB O=C(O)c1cc(S(=O)(=O)NCCCO)ccc1NCCO 217593365 MXCOGKODYZSUHK-UHFFFAOYSA-N 318.351 -0.550 0 40 DBAB Cc1ncn(CC(=O)N2CC(N3C(=O)CCC3=O)C2)c(=O)c1C 238921759 UASKMUMLSUVBPZ-UHFFFAOYSA-N 318.333 -0.780 0 40 DBAB O=C(NC[C@]1(O)CCCN(c2ncccn2)C1)c1cc[nH]n1 257239765 HQRRHMAFAKULFQ-CQSZACIVSA-N 302.338 -0.039 0 40 DBAB CS(=O)(=O)NCC(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O 257323861 WMDOMENFUWZZLD-NQBHXWOUSA-N 319.427 -0.970 0 40 DBAB CN1CCN(C[C@@H]2OC[C@H](NC(=O)CC(C)(C)C)[C@H]2O)CC1 514289282 PDXSUBFTMUMASH-KCQAQPDRSA-N 313.442 -0.086 0 40 DBAB biogenic,in-vitro Cn1c(=O)c2c(nc(NN)n2Cc2ccccc2)n(C)c1=O 368038 OIKMOIADJPVFJH-UHFFFAOYSA-N 300.322 -0.232 0 40 DBAB Cn1c(=O)c2c(nc(C(=N)SCC(=O)O)n2C)n(C)c1=O 3954080 YGNWCFFTUCWYGM-UHFFFAOYSA-N 311.323 -0.886 0 40 DBAB in-vitro C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(N)=O)C1=O 5077234 CKWBEOCSFMUVKE-AWEZNQCLSA-N 305.290 -0.290 0 40 DBAB CN(CC(=O)N1CCCC1)c1ncnc2c1cnn2CCO 97199775 AXYWYWKLJLOWHG-UHFFFAOYSA-N 304.354 -0.123 0 40 DBAB COC(=O)COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO 113549270 XFKOKTINSSBRNE-NSHDSACASA-N 311.290 -0.872 0 40 DBAB CC(=O)N1CCN(C(=O)Cn2cccn2)C[C@H]1C(=O)N(C)C 257330390 XODWTLGMJDQPCV-LBPRGKRZSA-N 307.354 -0.969 0 40 DBAB COCCNC(=O)CSc1nc2ccccc2c(=O)n1N 11520607 UACRMJCDCFJIMU-UHFFFAOYSA-N 308.363 -0.035 0 40 DBAB NC(=O)C(NC(=O)c1cnn(-c2cccc(Cl)c2)c1)C(N)=O 55772682 LEYMLNUFNIPBPD-UHFFFAOYSA-N 321.724 -0.405 0 40 DBAB CNS(=O)(=O)CCCSc1nnnn1C[C@@H]1CCCO1 58428826 XHYOHUHWIWHDCM-VIFPVBQESA-N 321.428 -0.117 0 40 DBAB CC[C@H](O)CN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 69658835 FKUBVGXYUNCGAN-RYUDHWBXSA-N 304.412 -0.664 0 40 DBAB COc1nc(C)cc(C(=O)N2CCN(S(C)(=O)=O)CC2)n1 71195391 TZVQGUCRTMUWJA-UHFFFAOYSA-N 314.367 -0.489 0 40 DBAB CN(C)CCN1CCc2ncc(CNS(C)(=O)=O)n2CC1 96197028 ALBGTHVUVOVENS-UHFFFAOYSA-N 315.443 -0.648 0 40 DBAB COCCN1C(=O)CCC12CCN(C(=O)CNC(C)=O)CC2 96228070 RFUDPPRMFYAQPA-UHFFFAOYSA-N 311.382 -0.248 0 40 DBAB CS(=O)(=O)NC[C@]1(O)CCN(CC2CCCCC2)C[C@H]1O 257317727 VKXBRSLTPIZDQC-ZIAGYGMSSA-N 320.455 -0.086 0 40 DBAB Cn1nc(N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O 8394894 IFDZWXYEKVRUMF-UHFFFAOYSA-N 301.350 -0.194 0 40 DBAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC)CC1 10233918 SQKAWJXJQNVHRI-UHFFFAOYSA-N 306.370 -0.415 0 40 DBAB O=C(O)CCCS(=O)(=O)N1CCN(c2ncccn2)CC1 21507234 IMZLAPHIUVONLL-UHFFFAOYSA-N 314.367 -0.207 0 40 DBAB C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)[C@H]1CCCO1 27888903 MUOPKNHIUOLKJE-MWLCHTKSSA-N 305.338 -0.186 0 40 DBAB O=C1NCCCC[C@H]1NC(=O)N1CCN(c2ncccn2)CC1 45669067 FXKKJHNSFQYCBQ-GFCCVEGCSA-N 318.381 -0.023 0 40 DBAB CCS(=O)(=O)N1CCN(C(=O)N[C@@H](C)C(=O)N(C)C)CC1 52291969 GHRSUKBZYPNQFI-JTQLQIEISA-N 320.415 -0.860 0 40 DBAB CN(C)Cc1cn2c(n1)CN(S(=O)(=O)c1cn(C)cn1)CC2 96067949 BBGBJCJXBRXVNX-UHFFFAOYSA-N 324.410 -0.117 0 40 DBAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2 102794760 RLJSXOYOJXBROB-XRMRDTNMSA-N 304.346 -0.053 0 40 DBAB