smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)c1ccccc1NC(=O)C[C@H]1C(=O)NN(C)C1=O 169996169 DIEBFBHFJHWNGK-VIFPVBQESA-N 305.290 -0.079 10 10 DBCE CNC1CN(S(=O)(=O)Nc2ccc(O)cc2[N+](=O)[O-])C1 2159029776 LFKSQHIHZOCAKT-UHFFFAOYSA-N 302.312 -0.139 10 10 DBCE NCc1cc(F)c(N2CCNC(=O)[C@@H]2C(N)=O)cc1Cl 2184132563 PZFJNPPUBXVMPN-JTQLQIEISA-N 300.721 -0.272 10 10 DBCE CSc1ncc(CNC(=O)[C@H](N)C2CS(=O)(=O)C2)s1 2269098090 KDMCSROCOFRIKA-MRVPVSSYSA-N 321.449 -0.147 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N[C@@H]2COC[C@H]2O)cc1 323402391 LBNBWLNFESCSHU-VXGBXAGGSA-N 302.352 -0.673 10 10 DBCE O=C1NC(=O)N2CCN(C(=O)Cc3ccc(O)c(O)c3)C[C@@H]12 1566142634 CNNKLNUKNQHIKH-VIFPVBQESA-N 305.290 -0.597 10 10 DBCE C[C@H](O)[C@@H](NC(=O)C1CC1)C(=O)NCc1ccc(O)cc1O 1630302049 QAYQBSQERXDMQJ-ISVAXAHUSA-N 308.334 -0.010 10 10 DBCE N[C@@H](CS(=O)(=O)Nc1ccc(O)cc1[N+](=O)[O-])C(=O)O 701139246 HPNVRYWAJVXTPX-LURJTMIESA-N 305.268 -0.546 10 10 DBCE CC(CO)(CO)N/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O 1084046509 AAMOQBKVHDGFBP-YRNVUSSQSA-N 319.317 -0.514 10 10 DBCE CN1C(=O)C(=O)N(CC(=O)NCc2cccc(O)c2O)C1=O 1176565184 IOMCZWMAANLEEO-UHFFFAOYSA-N 307.262 -0.865 10 10 DBCE [N-]=[N+]=NCC1(CNS(=O)(=O)N2CCS(=O)(=O)CC2)CC1 2174356250 TUXCFNVDUJAJGM-UHFFFAOYSA-N 323.400 -0.358 10 10 DBCE CS(=O)(=O)CC1(C(=O)NCc2cc(O)ccc2O)COC1 1176755515 QHZTXAMEADKGIX-UHFFFAOYSA-N 315.347 -0.225 10 10 DBCE C[C@](Cn1cccn1)(NC(=O)c1cccc(O)c1O)C(N)=O 1457043452 RGZHKBMIALXCLS-CQSZACIVSA-N 304.306 -0.032 10 10 DBCE COC[C@H]1C[C@@H](O)CN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1329873985 QUFZZUJXVIZPFM-VXGBXAGGSA-N 320.345 -0.157 10 10 DBCE O=C(NC[C@@]1(O)CCS(=O)(=O)C1)c1cccc(O)c1O 1449697001 QGCZWAPGQHNKSH-LBPRGKRZSA-N 301.320 -0.623 10 10 DBCE COC(=O)[C@@H](Cn1cncn1)NC(=O)c1cccc(O)c1O 1472117390 NZYKBSWJKIBNEY-SECBINFHSA-N 306.278 -0.339 10 10 DBCE COC[C@](O)(CO)CNS(=O)(=O)Cc1ccc(N)cc1 2158610940 IDXFBFIGOFIWFX-GFCCVEGCSA-N 304.368 -0.942 10 10 DBCE O=C(NCCCSc1nccs1)C(=O)NC1CNC1 842091800 GZKNHDWBPAJPNV-UHFFFAOYSA-N 300.409 -0.171 10 10 DBCE CNS(=O)(=O)CCCNC(=O)Cc1ccc(O)c(O)c1 1632111426 UUAYCPDCUISLFB-UHFFFAOYSA-N 302.352 -0.304 10 10 DBCE COC[C@@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 71265330 MBQNJKYXSLGHNS-NSHDSACASA-N 304.368 -0.426 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NCCS(=O)(=O)CCO 2360983301 JKYREYSVBJMMSZ-UHFFFAOYSA-N 303.336 -0.836 10 10 DBCE CN(C)c1ccc([C@H](N)CNC(=O)CN2CC(=O)NC2=O)cc1 832271993 BNBHZOOTUAYBFH-GFCCVEGCSA-N 319.365 -0.580 10 10 DBCE CC(=O)N(C(=O)C(=O)N1CCN(C)CC1)c1ccc(N)cc1 170318409 TYLRWVQVPCFZEC-UHFFFAOYSA-N 304.350 -0.078 10 10 DBCE CS(=O)(=O)[C@H]1COC[C@H]1NC(=O)c1cccc(O)c1O 2207481397 NNRYIJZOBGVRJA-SCZZXKLOSA-N 301.320 -0.360 10 10 DBCE NC(=O)OCCNS(=O)(=O)CCOc1ccc(N)cc1 135151653 XIZNPPAAIILSHO-UHFFFAOYSA-N 303.340 -0.338 10 10 DBCE CC1(C)CNC[C@@H](C(=O)C(=O)C[C@H]2C[C@H](N)C2)S1(=O)=O 2197738474 CCLCPDLLCLKCFG-QXEWZRGKSA-N 302.396 -0.583 10 10 DBCE Cn1ncc([N+](=O)[O-])c1C(=O)NN1C(=O)CSC1=S 3669723 KTEKRJBVCDVVJT-UHFFFAOYSA-N 301.309 -0.167 10 10 DBCE NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(O)c(O)c2)C1 227032020 FRSYZVCXJRPRCQ-VIFPVBQESA-N 300.336 -0.009 10 10 DBCE CN1NN=C2C1=NCC[C@H]2C(=O)NCc1ccc(O)c(O)c1 830553877 DVRNGHSSGNITOJ-SECBINFHSA-N 303.322 -0.062 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CCOCCN2)cc1 2191768775 OCOULEIJHJNEOR-UHFFFAOYSA-N 301.368 -0.186 10 10 DBCE CC(=O)C(=O)COC(=O)CCc1ccc(S(N)(=O)=O)cc1 808497127 RAHTVFOQAFLEOC-UHFFFAOYSA-N 313.331 -0.032 10 10 DBCE COC[C@H](COc1nnc(=N)[nH]n1)NC(=O)OC(C)(C)C 2209555701 ITEGEZMUHCEFJE-SSDOTTSWSA-N 300.319 -0.402 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N[C@@H]2COC(=O)C2)cc1 2296242260 YFCWVARYCOVPOG-JTQLQIEISA-N 300.336 -0.118 10 10 DBCE Cc1ccc(C(=O)NC2(CS(C)(=O)=O)COC2)c(O)c1O 1143730723 NMUNWKVFGYRDAP-UHFFFAOYSA-N 315.347 -0.050 10 10 DBCE CNS(=O)(=O)C1CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188922399 HHPNQSIAAJLRJM-UHFFFAOYSA-N 302.308 -0.823 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@@H]3[C@H](C2)CS3(=O)=O)cc1 2361474877 NVGKCIMHBREIGE-ZYHUDNBSSA-N 316.404 -0.173 10 10 DBCE NC(=O)CN(Cc1ccc(N)cc1)S(=O)(=O)N1CCCC1 35366581 XWCHSPXGXLXHDC-UHFFFAOYSA-N 312.395 -0.103 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)CNC(=O)CN)C2)cc1 852843619 CRPAGSWRNGLWGQ-LLVKDONJSA-N 306.366 -0.535 10 10 DBCE Cc1ccc(C(=O)N2CC3(C[C@@H](O)CNC3=O)C2)c(O)c1O 1303534482 VAKAYBMAKRRRCC-SECBINFHSA-N 306.318 -0.271 10 10 DBCE CS(=O)(=O)[C@H]1CNC[C@H]1NC(=O)c1ccc(O)c(O)c1 2192663013 VIHLAMYMVIFRFN-KCJUWKMLSA-N 300.336 -0.787 10 10 DBCE Oc1ccccc1CN[C@@H]1CO[C@H](CN2CCOCC2)[C@@H]1O 1615260891 WRVCJGJNVVPFKX-FVQBIDKESA-N 308.378 -0.058 10 10 DBCE O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNNCCO 2297060425 WSFRVESJSUKILF-UHFFFAOYSA-N 318.333 -0.722 10 10 DBCE C[C@H](CC(N)=O)NS(=O)(=O)CCOc1ccc(N)cc1 136075945 IDLIWSKCCLLGDC-SECBINFHSA-N 301.368 -0.169 10 10 DBCE CN(C[C@@H](O)CN)S(=O)(=O)CCOc1ccc(N)cc1 2191516680 KUGDDRYQEIVBMS-NSHDSACASA-N 303.384 -0.771 10 10 DBCE O=C1NC(=O)C(/N=N/c2ccc(S(=O)(=O)O)cc2)C(=O)N1 104620935 XRSGHOKULZJANY-BUHFOSPRSA-N 312.263 -0.248 10 10 DBCE CS(=O)(=O)[C@H]1CNC[C@@H]1NC(=O)c1cccc(O)c1O 2192654177 BHZSKSGCEAWFCA-WPRPVWTQSA-N 300.336 -0.787 10 10 DBCE CS(=O)(=O)[C@@H]1CNC[C@@H]1NC(=O)c1ccc(O)c(O)c1 2192663012 VIHLAMYMVIFRFN-GZMMTYOYSA-N 300.336 -0.787 10 10 DBCE O=C(CCn1cc[nH]c(=O)c1=O)NCc1c(O)cccc1O 1456235779 OBBJXPVKFXYSOF-UHFFFAOYSA-N 305.290 -0.346 10 10 DBCE CNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(O)c(O)c2)C1 2170569395 UOJQWJHDDHPXNP-VIFPVBQESA-N 300.336 -0.139 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCCCN)C2)cc1 851687451 BCFDCAVTRBWWED-GFCCVEGCSA-N 320.393 -0.145 10 10 DBCE CS(=O)(=O)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1 227015277 GOTQZLVFERBFPD-UHFFFAOYSA-N 300.336 -0.185 10 10 DBCE Nc1nnn(CC(=O)NCc2ccc(N3CCOCC3)cc2)n1 1142235247 MGULLWANOWTLLE-UHFFFAOYSA-N 317.353 -0.592 10 10 DBCE O=C(c1cccc(O)c1O)N1CCN2CCOC[C@]2(CO)C1 1263948117 NEOAZDJINXVZQU-OAHLLOKOSA-N 308.334 -0.383 10 10 DBCE CN(C)CCN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1=O 1452800808 NKOSYRUMIIZTGJ-UHFFFAOYSA-N 321.377 -0.127 10 10 DBCE NC(=O)CCS(=O)(=O)C[C@H](O)COc1ccc(N)cc1 722434430 RAUXXGFIBSLBBM-SNVBAGLBSA-N 302.352 -0.701 10 10 DBCE C[C@@H](C[S@@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 168956257 ZAHYSWDZVRYBGW-OEXNIHBPSA-N 300.380 -0.149 10 10 DBCE C[C@H](O)[C@H](CO)NS(=O)(=O)CCOc1ccc(N)cc1 2174116717 POIBVWYZLADRAT-CABZTGNLSA-N 304.368 -0.691 10 10 DBCE CS(=O)(=O)N[C@@H]1CCN(C(=O)c2cccc(O)c2O)C1 274993622 SDFRYYDFOLHQEV-MRVPVSSYSA-N 300.336 -0.139 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCS(=O)(=O)CCN2)cc1 2191774429 PPULLEKVMHVGBZ-UHFFFAOYSA-N 319.408 -0.666 10 10 DBCE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NS(=O)(=O)C1CC1 236309859 ZHGKSXFFTBUHOX-VIFPVBQESA-N 300.336 -0.424 10 10 DBCE CNC(=O)[C@@H]1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C1 1332040057 WVTDMKRFMZHUGP-LLVKDONJSA-N 317.345 -0.171 10 10 DBCE CNS(=O)(=O)NCC(=O)N[C@@H](C)c1cc(OC)ccc1O 827303481 JIUBKBFNVUIFSY-QMMMGPOBSA-N 317.367 -0.368 10 10 DBCE O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1ccc(O)c(O)c1 1622744088 WCIWVEMXZLLAND-VIFPVBQESA-N 307.306 -0.255 10 10 DBCE CS(=O)(=O)C1CN(C[C@@H](O)COc2ccc(N)cc2)C1 2152285894 HTYFFXDCHWDOKW-LLVKDONJSA-N 300.380 -0.263 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NC[C@@H](C)N)C2)cc1 851687861 JTIJENCFXWETAO-VXGBXAGGSA-N 320.393 -0.147 10 10 DBCE NC[C@@H](c1ccc(O)c(O)c1)n1cncc1C[C@H](N)C(=O)O 90608621 QLHKCGDXBFZNTD-QWRGUYRKSA-N 306.322 -0.203 10 10 DBCE CN1C[C@@H](C(=O)NC[C@@H](N)c2ccc(N(C)C)cc2)NC1=O 852791260 FLJYXKVPHIRROI-OLZOCXBDSA-N 305.382 -0.108 10 10 DBCE COC[C@@](O)(CO)CNS(=O)(=O)Cc1ccc(N)cc1 2158610941 IDXFBFIGOFIWFX-LBPRGKRZSA-N 304.368 -0.942 10 10 DBCE CN(C)S(=O)(=O)N(C)CC(=O)N1Cc2cccc(O)c2C1 871204191 AVCBIFRWVMEKPS-UHFFFAOYSA-N 313.379 -0.027 10 10 DBCE C[C@@H](O)[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1330497045 QBJNLFSTZUNSOT-YGRLFVJLSA-N 320.345 -0.157 10 10 DBCE C[C@H](O)[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1330497039 QBJNLFSTZUNSOT-HZMBPMFUSA-N 320.345 -0.157 10 10 DBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccc(O)cc1O 1469161321 XZZLYBZKAIPTMP-UHFFFAOYSA-N 317.367 -0.548 10 10 DBCE CSc1ncc(CNS(=O)(=O)C[C@@H](N)C(=O)O)s1 2258177442 LLHAGEDWZKUUQD-ZCFIWIBFSA-N 311.410 -0.304 10 10 DBCE O=C(NC[C@]1(O)CCS(=O)(=O)C1)c1cccc(O)c1O 1449696993 QGCZWAPGQHNKSH-GFCCVEGCSA-N 301.320 -0.623 10 10 DBCE NS(=O)(=O)c1nnc(NC(=O)c2cccc(O)c2O)s1 2146483585 HBIZIJMAGLWHJT-UHFFFAOYSA-N 316.320 -0.151 10 10 DBCE COCCS(=O)(=O)CCNC(=O)c1cccc(O)c1O 2204668145 BYAYXNGGYHEQBU-UHFFFAOYSA-N 303.336 -0.111 10 10 DBCE CC(=O)N1CCN(CCNC(=O)Cc2ccc(O)c(O)c2)CC1 1541055380 WZGLSENHOMMJMM-UHFFFAOYSA-N 321.377 -0.079 10 10 DBCE CNC(=O)C(=O)NCCN1CCN(c2ccc(OC)cc2)CC1 56966414 HSFAJUGMTZGDKB-UHFFFAOYSA-N 320.393 -0.321 10 10 DBCE CS(=O)(=O)[C@@H]1COC[C@@H]1NC(=O)c1cccc(O)c1O 2207481398 NNRYIJZOBGVRJA-WCBMZHEXSA-N 301.320 -0.360 10 10 DBCE Nc1ccc(OC[C@H](O)CN2CCS(=O)(=O)CC2)cc1 36159575 OKONXWRAXAPHFK-GFCCVEGCSA-N 300.380 -0.261 10 10 DBCE C[C@H](NS(=O)(=O)CCOc1ccc(N)cc1)[C@H](O)CO 698985962 VWQSMHKNKCURCT-JOYOIKCWSA-N 304.368 -0.691 10 10 DBCE CCNS(=O)(=O)CCNC(=O)Cc1ccc(O)c(O)c1 1615299617 PUMMUMHEYUPAQP-UHFFFAOYSA-N 302.352 -0.304 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N[C@H](CO)CN1CCOCC1 1138764916 SQRYLJPLPAIMMR-LBPRGKRZSA-N 310.350 -0.550 10 10 DBCE CCNC(=O)CS(=O)(=O)CC(=O)c1ccc(O)c(O)c1 2145894073 NETDDFDCDICTON-UHFFFAOYSA-N 301.320 -0.169 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@@H](CO)C[C@@H]2CO)cc1 2146082514 RSSNHWZZMQHAJL-WCQYABFASA-N 300.380 -0.226 10 10 DBCE C[C@H](Cc1ccc(O)c(O)c1)NC(=O)CN1CCNC(=O)C1 1154024745 CNIXMWVBBPAOGQ-SNVBAGLBSA-N 307.350 -0.423 10 10 DBCE CN(Cc1ccccc1O)C(=O)C(=O)N1C[C@H]2C(=O)OC[C@H]2C1 1328861350 IFTQCPZIWQXXDU-VXGBXAGGSA-N 318.329 -0.018 10 10 DBCE C[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C[C@@H](CO)O1 1332057822 YUTRULYTKRZJSE-PWSUYJOCSA-N 320.345 -0.157 10 10 DBCE C[C@H](C[S@@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 168956344 ZAHYSWDZVRYBGW-CBUNIWKESA-N 300.380 -0.149 10 10 DBCE COc1ccc(-n2nnnc2CN[C@@H](CO)CNC(C)=O)cc1 1700780068 GIODSWJTNLMYKV-LLVKDONJSA-N 320.353 -0.743 10 10 DBCE CNS(=O)(=O)CCNC(=O)CCOc1ccc(N)cc1 230977228 STQXSYHNWADMBD-UHFFFAOYSA-N 301.368 -0.297 10 10 DBCE C[C@@]1(CO)C[C@H](O)CN1S(=O)(=O)Cc1ccc(N)cc1 704679987 OLWPOGNUDPECHW-STQMWFEESA-N 300.380 -0.084 10 10 DBCE Cc1ccc(N2C(=O)C(=CNNCCO)C(=O)NC2=S)cc1 2296567517 FPHAKRIGLRRHDR-UHFFFAOYSA-N 320.374 -0.287 10 10 DBCE Cn1ncnc1C1(O)CN(C(=O)/C=C/c2ccc(O)c(O)c2)C1 1633367359 KNIFLHHHHBLBDW-HWKANZROSA-N 316.317 -0.031 10 10 DBCE CN(C)c1ccc(CNCC(=O)N2CCN(CCO)CC2)cc1 1857865201 ACIGTNIQMLYYJM-UHFFFAOYSA-N 320.437 -0.021 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N[C@H]2COC[C@H]2N)cc1 2191694956 IBVMWPGKENZXFH-NEPJUHHUSA-N 301.368 -0.707 10 10 DBCE COc1ccc(N2CC[C@H](NC(=O)C(=O)NC[C@H](C)N)C2)cc1 851687860 JTIJENCFXWETAO-RYUDHWBXSA-N 320.393 -0.147 10 10 DBCE C[C@@H](O)[C@@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 717347021 QCZUVHKYDFMVKI-SKDRFNHKSA-N 304.368 -0.691 10 10 DBCE NS(=O)(=O)C[C@@H]1CCN(C(=O)c2cc(O)nc(O)c2)C1 2144397458 IVQCEJSMKVFEBP-SSDOTTSWSA-N 301.324 -0.757 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CCNNCC2)cc1 2191774752 UGZNMLWMYODWJL-UHFFFAOYSA-N 300.384 -0.613 10 10 DBCE Nc1ccc(CS[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 44699065 VNOKYKUWHBAQKG-WJTVCTBASA-N 301.364 -0.698 10 10 DBCE COc1ccc(N2CCN(C(=O)Cn3nnc(N)n3)CC2)cc1 1545556702 VLBWIGZANXKFAF-UHFFFAOYSA-N 317.353 -0.387 10 10 DBCE CC(=O)C(=O)COC(=O)CCN1C(=O)NC2(CCCC2)C1=O 808497293 WQQRPZWKLQYCJA-UHFFFAOYSA-N 310.306 -0.058 10 10 DBCE CCN(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cnn(C)c1 848342885 SVZCLLOQVDHEBA-VOTSOKGWSA-N 317.349 -0.116 10 10 DBCE CCNC(=O)CN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1629618463 XKOBCGDAHVZQEA-UHFFFAOYSA-N 321.377 -0.079 10 10 DBCE COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NN(C)C2=O)c1 169996174 IDYJTRTXANEVOO-JTQLQIEISA-N 305.290 -0.079 10 10 DBCE CS(=O)(=O)N[C@H]1CCN(C(=O)c2cccc(O)c2O)C1 274993623 SDFRYYDFOLHQEV-QMMMGPOBSA-N 300.336 -0.139 10 10 DBCE CC(=O)N[C@@H]1[C@H](OCCCCN=[N+]=[N-])O[C@H](CO)[C@H](O)[C@@H]1O 504214262 CNQOXOXHLJUCIJ-YBXAARCKSA-N 318.330 -0.963 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCC[C@H]2[C@H](O)CO)cc1 2179802704 ILYUUROTFPQYCJ-QWHCGFSZSA-N 300.380 -0.084 10 10 DBCE NC(=O)CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 746146858 KCQZZNFJSAODKX-LBPRGKRZSA-N 318.377 -0.120 10 10 DBCE CNC(=O)NC[C@@H]1CN(C(=O)c2cccc(O)c2O)CCO1 529743105 YTGURDWOWKLOOS-SECBINFHSA-N 309.322 -0.132 10 10 DBCE COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2O)[C@H]1O 1616151016 BKKXRALZPBYRKC-CWVYHPPDSA-N 324.377 -0.429 10 10 DBCE NC(=O)N[C@H](CO)C(=O)NCc1ccc(N2CCCC2)cc1 1464076688 QAQPAHHVKMEORU-CYBMUJFWSA-N 306.366 -0.068 10 10 DBCE CN(CC(=O)O)S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 2236167307 GKHILHWKFMFKIC-UHFFFAOYSA-N 305.268 -0.027 10 10 DBCE Nc1ccc(CS[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 44960141 VNOKYKUWHBAQKG-PJSNJIKXSA-N 301.364 -0.698 10 10 DBCE in-vitro CN1NC(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 169996268 HUYRKBPUIOZHDQ-VIFPVBQESA-N 305.290 -0.094 10 10 DBCE O=C(NCCN1CCCS1(=O)=O)c1ccc(O)c(O)c1 405857798 NNSJUPIKUZDYPW-UHFFFAOYSA-N 300.336 -0.137 10 10 DBCE C[C@H](Cc1ccc(O)c(O)c1)NC(=O)C[C@@H]1NC(=O)NC1=O 1320514310 TVHBWXOWCQQHIY-APPZFPTMSA-N 307.306 -0.257 10 10 DBCE Nc1ccc(NS(=O)(=O)N2CCS(=O)(=O)CC2)cc1 2107397643 WHKKTGGAMCGJKW-UHFFFAOYSA-N 305.381 -0.344 10 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301.368 -0.707 10 10 DBCE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(O)c1O 790647812 ZEAPKGUEQLPLLK-JTQLQIEISA-N 321.333 -0.435 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N1CCO[C@H](c2nn[nH]n2)C1 1632775390 KWCQZEHYQRHIBL-NSHDSACASA-N 305.294 -0.247 10 10 DBCE Nc1ccc(CCC(=O)N2CCN(S(N)(=O)=O)CC2)cc1 40338412 CULHLHVAYRXFTQ-UHFFFAOYSA-N 312.395 -0.451 10 10 DBCE CNC(=O)CN1CCCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1303883671 CHFHGNXHKGJOBS-UHFFFAOYSA-N 321.377 -0.079 10 10 DBCE COC(=O)[C@H](N)CS(=O)(=O)NCc1cccc(C)c1O 2286052245 WIHIUQBZXKIPHW-SNVBAGLBSA-N 302.352 -0.380 10 10 DBCE CCOC(=O)CN(CC(=O)NC(N)=O)Cc1ccccc1O 823581855 RQDDNNVUJCXBEZ-UHFFFAOYSA-N 309.322 -0.048 10 10 DBCE O=S(=O)(C[C@@H]1CNCCO1)NCc1c(O)cccc1F 903591507 OGCHKJBRBQHNLL-VIFPVBQESA-N 304.343 -0.061 10 10 DBCE CNS(=O)(=O)NCC(=O)NCc1cccc(Cl)c1O 1647830057 GTININPKJDECFD-UHFFFAOYSA-N 307.759 -0.284 10 10 DBCE CC(C)(C)OC(=O)NCCOCCOc1nnc(=N)[nH]n1 2209560766 PSLCWGZNIVWSHW-UHFFFAOYSA-N 300.319 -0.401 10 10 DBCE COC(=O)[C@@]1(NCCN=[N+]=[N-])CS(=O)(=O)N(C)C1(C)C 1912194327 UBOBYFCHKNMWDB-JTQLQIEISA-N 305.360 -0.148 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)[C@H](CO)NC(N)=O)C2)cc1 855234349 XSQVRABLLYIGIM-MFKMUULPSA-N 322.365 -0.581 10 10 DBCE CSc1ncc(CNC(=O)CN2CCNCC2=O)s1 2269090258 KXVGWWUHVNICKL-UHFFFAOYSA-N 300.409 -0.087 10 10 DBCE CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H]1CO1 254763300 ZAGBBAZLBVIKEV-SSDOTTSWSA-N 307.314 -0.607 10 10 DBCE Cn1nncc1C1(O)CN(C(=O)Cc2ccc(O)c(O)c2)C1 1302981249 UIUKMBLHWGWCPN-UHFFFAOYSA-N 304.306 -0.501 10 10 DBCE NC(=O)[C@H]1CCCN1S(=O)(=O)CCOc1ccc(N)cc1 70490546 QCYYFLIKBPMKPE-GFCCVEGCSA-N 313.379 -0.073 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)CCNC(=O)CO)C2)cc1 912291945 FUHMOZWQOYQNNV-GFCCVEGCSA-N 321.377 -0.111 10 10 DBCE O=C1CN(CCNC(=O)NCc2c(O)cccc2F)CCN1 921882944 QMZZALQWSMZORU-UHFFFAOYSA-N 310.329 -0.238 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NC[C@]1(OCCO)CCOC1 1641134546 IDMYXNJJPZDWNY-OAHLLOKOSA-N 311.334 -0.076 10 10 DBCE O=C(CCn1cc[nH]c(=O)c1=O)NCc1cccc(O)c1O 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CN1CCN(C(=O)CCNC(=O)c2cccc(O)c2O)CC1 1632792736 LYFZFHMCJVBOKB-UHFFFAOYSA-N 307.350 -0.008 10 10 DBCE CC(=O)C(=O)COC(=O)Cn1c(O)nc2ccccc2c1=O 808502876 VUTDRSGJIKAUPQ-UHFFFAOYSA-N 304.258 -0.197 10 10 DBCE C[C@H](NC(=O)CN1C(=O)C(=O)N(C)C1=O)c1ccccc1O 1648891769 HBHPNRYXPMPKCL-QMMMGPOBSA-N 305.290 -0.010 10 10 DBCE CS(=O)(=O)N1CC[C@H](NC(=O)c2ccc(O)c(O)c2)C1 400220432 NIUWKTGTCSSNFC-VIFPVBQESA-N 300.336 -0.139 10 10 DBCE CNS(=O)(=O)c1cc(C(=O)OCC(=O)C(C)=O)c(C)o1 808524792 HKTLOEVJYGBTCK-UHFFFAOYSA-N 303.292 -0.189 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)N[C@@H](C)CN)C2)cc1 851688569 CXLCRJNAQGYLCZ-NWDGAFQWSA-N 320.393 -0.147 10 10 DBCE O=C(NCCNS(=O)(=O)C1CC1)c1ccc(O)c(O)c1 2158554548 YRYOFWRZVAHSMV-UHFFFAOYSA-N 300.336 -0.091 10 10 DBCE COC(=O)[C@H]1CN(S(=O)(=O)Cc2ccc(N)cc2)CCO1 132945008 FAWPEPZAOAJXTC-GFCCVEGCSA-N 314.363 -0.028 10 10 DBCE CS(=O)(=O)[C@@H]1COC[C@H]1NCc1ccc(O)c(O)c1O 2207473909 NCBIRCNLISXLFE-PSASIEDQSA-N 303.336 -0.295 10 10 DBCE CN(Nc1nc([C@@H](N)C(=O)O)cs1)S(=O)(=O)C1CC1 2339717503 PNEQMMMNVXIWQE-SSDOTTSWSA-N 306.369 -0.022 10 10 DBCE CN(C)c1ccc(CNC(=O)CN2C[C@H](O)C[C@@H]2CO)cc1 184738984 YJZWWDBNLQXANE-HUUCEWRRSA-N 307.394 -0.204 10 10 DBCE O=C1COc2cc([N+](=O)[O-])c(N3C[C@@H](O)C[C@@H](O)C3)cc2N1 761907603 DWQCWFRYUHNJIF-OCAPTIKFSA-N 309.278 -0.142 10 10 DBCE C[C@@H](NC(=O)C(=O)N(CCN)CCO)c1ccc(N(C)C)cc1 842202495 ICNJJBOZUVUVQV-GFCCVEGCSA-N 322.409 -0.291 10 10 DBCE CN(CCCN=[N+]=[N-])C(=O)[C@H]1CS(=O)(=O)C[C@H]1C(=O)O 2234166357 MKNALGFKYXADFE-JGVFFNPUSA-N 304.328 -0.109 10 10 DBCE Nc1ccc(CCNS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 63129909 WHXVZVSJWNJQCP-GFCCVEGCSA-N 318.420 -0.082 10 10 DBCE O=C1NC(=O)[C@H]2CN(C(=O)/C=C/c3ccc(O)c(O)c3)C[C@@H]12 1298210293 QWIIGLQSXCACPZ-XXIYDDFUSA-N 302.286 -0.158 10 10 DBCE Cn1ncc2c(O)nc(NC(=O)C3=S=C([N+](=O)[O-])C=C3)nc21 1623485980 SEEFMTDKZGAMIP-UHFFFAOYSA-N 320.290 -0.111 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NCCn1ccc(O)nc1=O 1644680875 CQSCSUXVWRYWPL-UHFFFAOYSA-N 305.290 -0.281 10 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FRYPUQFDEXTYPS-UHFFFAOYSA-N 323.349 -0.254 10 10 DBCE CNC(=O)NC[C@@H]1COCCN1C(=O)c1cccc(O)c1O 1152782896 PLTBWNLRJPRJJN-SECBINFHSA-N 309.322 -0.132 10 10 DBCE CN(C)c1ccc(CNC(=O)Cn2nnc(C(N)=O)n2)cc1 1166570624 IZQPZUWXJOIAEK-UHFFFAOYSA-N 303.326 -0.846 10 10 DBCE O=C(NC[C@]1(O)CCS(=O)(=O)C1)c1c(F)ccc(O)c1O 1611327946 YVKMINLNACFNEM-GFCCVEGCSA-N 319.310 -0.484 10 10 DBCE CNCCN(C)S(=O)(=O)NCCc1ccc(O)c(O)c1 2160310101 ZJSKVJZCDYFXSS-UHFFFAOYSA-N 303.384 -0.374 10 10 DBCE [N-]=[N+]=N[C@H]1CCCN(S(=O)(=O)N2CCS(=O)(=O)CC2)C1 2163648231 BBGIHAQTHZTMRS-VIFPVBQESA-N 323.400 -0.264 10 10 DBCE CS(=O)(=O)CCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 40469037 KKIFJTLLNDTNKD-JTQLQIEISA-N 316.379 -0.482 10 10 DBCE CN1CC[C@@H](C(=O)NCc2ccc(O)c(O)c2)S1(=O)=O 843831388 PERLWQSYSATUPS-NSHDSACASA-N 300.336 -0.252 10 10 DBCE CSc1ncc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)s1 2284504216 KPYLVDGMNPYHGC-LURJTMIESA-N 318.380 -0.007 10 10 DBCE CCS(=O)(=O)N(C)Nc1nc(C)c(S(N)(=O)=O)s1 2317472792 WTSJOCCQZOPGCJ-UHFFFAOYSA-N 314.414 -0.293 10 10 DBCE Cc1cc(O)n2ncc(C(=O)NC[C@H]3COCCN3C)c2n1 2065097545 HDHZRMDUXPRAST-JTQLQIEISA-N 305.338 -0.196 10 10 DBCE O=C(O)[C@@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)CCF 2177557075 DGMCJNRQMLCUHY-MRVPVSSYSA-N 307.299 -0.018 10 10 DBCE NS(=O)(=O)c1nnc(NC(=O)c2cc(O)nc(O)c2)s1 2146480599 YIACKTBQOGVAKU-UHFFFAOYSA-N 317.308 -0.756 10 10 DBCE Cn1cc(S(=O)(=O)Nc2ccc(N)cc2)c(=O)n(C)c1=O 21011474 KQQFYKQYTWWRJX-UHFFFAOYSA-N 310.335 -0.533 10 10 DBCE Nc1ccc(CNS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 36288638 UCTZCKQVMRWXEA-LLVKDONJSA-N 304.393 -0.125 10 10 DBCE CO[C@H]1CS(=O)(=O)C[C@H]1NCc1ccc(O)c(O)c1O 697274733 UYWAWFIGAZKOQJ-SCZZXKLOSA-N 303.336 -0.295 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCC(O)(CO)CC2)cc1 313642044 JBEKJTUJSQCRLH-UHFFFAOYSA-N 300.380 -0.082 10 10 DBCE [N-]=[N+]=NC1CN(C(=O)CCS(=O)(=O)N2CCOCC2)C1 1912154540 IHIFVBHXNZRVFY-UHFFFAOYSA-N 303.344 -0.440 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)N2CCC[C@H](O)C2)c1 1914161776 AXBYMIMVYGCUOJ-NSHDSACASA-N 301.368 -0.235 10 10 DBCE NCc1ccc(N2C[C@H](O)[C@H](O)[C@@H]2CO)cc1Br 2081008410 GZYXJZUIUJTSDV-SDDRHHMPSA-N 317.183 -0.190 10 10 DBCE C[C@@H]1O[C@H](CCO)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O 248040231 SPSVXKCRZBHPJN-ACVNAPNSSA-N 322.313 -0.207 10 10 DBCE biogenic CCOC(=O)CC(C)(C)CC(=O)C(=O)CNS(=O)(=O)NC 1140198746 QOQXCUWDCOKBIT-UHFFFAOYSA-N 322.383 -0.452 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N1CC2(C[C@@H](O)CNC2=O)C1 1154865723 FVMBBPUSUPQMEP-SNVBAGLBSA-N 306.318 -0.650 10 10 DBCE O=C(CCn1cc[nH]c(=O)c1=O)NCc1ccc(O)cc1O 1626837841 GLNVHPULPLEWTP-UHFFFAOYSA-N 305.290 -0.346 10 10 DBCE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NCCN=[N+]=[N-] 1892587345 KVYVCQDVBXKWEU-UHFFFAOYSA-N 303.319 -0.339 10 10 DBCE O=[N+]([O-])c1cc(NS(=O)(=O)C2CS(=O)(=O)C2)ccc1O 2236168313 OLNCZVWVDNZSEX-UHFFFAOYSA-N 322.320 -0.161 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2CF)cc1 2358205944 VIHQLAJLYRYFEI-TUAOUCFPSA-N 304.343 -0.526 10 10 DBCE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)c(O)c1 697030335 JCAMSBWYMQVGCN-LDYMZIIASA-N 301.320 -0.360 10 10 DBCE C[C@H](O)[C@@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 1168765148 LDEHGJLHTWHSOX-CPCISQLKSA-N 318.351 -0.765 10 10 DBCE CN(CCCN=[N+]=[N-])C(=O)[C@@H]1CS(=O)(=O)C[C@H]1C(=O)O 2234166356 MKNALGFKYXADFE-HTQZYQBOSA-N 304.328 -0.109 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N[C@H]2CCCNC2=O)cc1 70490826 LQUJYGZEDZCJRD-LBPRGKRZSA-N 313.379 -0.154 10 10 DBCE CNC(=O)CN(CC(=O)NC)Cc1cc(F)cc(F)c1O 895478034 UWBKJPXLBOGKGI-UHFFFAOYSA-N 301.293 -0.036 10 10 DBCE O=C(O)[C@@H](NCc1ccc(O)cc1O)C1CS(=O)(=O)C1 2197525412 NPYJVCWRKMRSRH-NSHDSACASA-N 301.320 -0.315 10 10 DBCE CN(C)C(=O)C[S@](=O)C[C@H](O)COc1ccc(N)cc1 722446839 ZXKVRRWWWSTTHV-BIBXISHDSA-N 300.380 -0.155 10 10 DBCE O=C1NC(=O)[C@@]2(CCCN(C(=O)Cc3ccc(O)c(O)c3)C2)N1 1634534488 JANANSWETOUESF-HNNXBMFYSA-N 319.317 -0.159 10 10 DBCE O=S1(=O)CC[C@H](S(=O)(=O)NCc2ccccc2O)C1 2089615915 UCQSWOMSXNNMDT-JTQLQIEISA-N 305.377 -0.001 10 10 DBCE CSc1ncc(CNC(=O)NCC(=O)NCC(=O)O)s1 2284542560 ABVSFEOQQBZVJF-UHFFFAOYSA-N 318.380 -0.135 10 10 DBCE CCN(CCN=[N+]=[N-])C(=O)[C@H]1CS(=O)(=O)C[C@@H]1C(=O)O 2362981621 QGZDTICRWWMUFJ-YUMQZZPRSA-N 304.328 -0.109 10 10 DBCE NS(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(O)c2O)C1 126755979 XCSAQBGOXJATSV-QMMMGPOBSA-N 300.336 -0.009 10 10 DBCE CS(=O)(=O)C[C@@H](N)C(=O)NCCc1ccc(O)c(O)c1 2360559682 ADJSSVSVSDYAJH-SECBINFHSA-N 302.352 -0.872 10 10 DBCE CC(CO)(CO)N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 59383160 AAMOQBKVHDGFBP-XFFZJAGNSA-N 319.317 -0.514 10 10 DBCE NC(=O)[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CCO1 360482445 GOCIERSHAOWPLV-NSHDSACASA-N 322.277 -0.384 10 10 DBCE O=C(C(=O)N1C[C@@H]2C[C@H]1C[S@]2=O)N1Cc2cccc(O)c2C1 1330497837 VWILOHBMWWYHHO-WEVHURDZSA-N 320.370 -0.034 10 10 DBCE CN(C)S(=O)(=O)C1CN(C(=O)c2ccc(O)c(O)c2)C1 2187321066 NSYCWKVLJUUOBS-UHFFFAOYSA-N 300.336 -0.186 10 10 DBCE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(=N)nc2O)C(F)(F)[C@@H]1O 1614606469 UXJYMPRXLVIVCK-GKROBHDKSA-N 304.213 -0.408 10 10 DBCE CN(C(=O)CN1C(=O)CSC1=S)[C@H]1CCS(=O)(=O)C1 82310907 PICCXOGXQFBVOA-ZETCQYMHSA-N 322.433 -0.508 10 10 DBCE COC(=O)c1cnc(Sc2nc(=O)c(=O)[nH]n2C)s1 2126234040 YOFTVSGUYUYRRY-UHFFFAOYSA-N 300.321 -0.137 10 10 DBCE CNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(O)nc(O)c2)C1 2170661747 HZMVWZXJHTVNGJ-QMMMGPOBSA-N 301.324 -0.744 10 10 DBCE CS(=O)(=O)CS(=O)(=O)N1CCc2cc(O)c(O)cc2C1 2366933628 WVPFRAIXTHFWPY-UHFFFAOYSA-N 321.376 -0.212 10 10 DBCE CN(C)S(=O)(=O)CCC(=O)NCc1c(O)cccc1O 1304053738 QZWPHWVKWYXWSY-UHFFFAOYSA-N 302.352 -0.005 10 10 DBCE CN(C[C@@H](O)CN1CCOCC1)C(=O)Cc1ccc(O)c(O)c1 1445377058 WBRYNGUXQYHLOP-CYBMUJFWSA-N 324.377 -0.208 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N1CCC(O)(c2nn[nH]n2)CC1 1568081964 ZGEDPKPWPSFKJL-UHFFFAOYSA-N 319.321 -0.336 10 10 DBCE CC(=O)N[C@@H]1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C1 1119019985 DZLBCVWOVKIHQS-GFCCVEGCSA-N 317.345 -0.029 10 10 DBCE COCCCN1C(=O)NC(=O)C(=CN=c2cc(C)o[nH]2)C1=O 2296567496 CFFOPGJJBQTXPR-UHFFFAOYSA-N 308.294 -0.184 10 10 DBCE CN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2C[C@H](O)CO 259440284 LCHVHNWGKHXGMV-LBPRGKRZSA-N 308.334 -0.160 10 10 DBCE Cc1ccc(C(=O)NC[C@H](O)CS(C)(=O)=O)c(O)c1O 1598514595 GWPXBMYACDRRTA-QMMMGPOBSA-N 303.336 -0.458 10 10 DBCE Nc1ccc(C[C@H](O)CS(=O)(=O)N2CCOCC2)cc1 2145736477 QIURKPSRODAPPS-ZDUSSCGKSA-N 300.380 -0.166 10 10 DBCE COc1ccc(CNC(=O)Cn2cnc(C(N)=O)n2)c(O)c1 1635042876 VNOAJEVUPBXQII-UHFFFAOYSA-N 305.294 -0.592 10 10 DBCE C[C@@H]1CN(C(=O)C(=O)NCCc2ccc(N)cc2)CC(=O)N1C 842236212 MZWURILIKJSHEQ-LLVKDONJSA-N 318.377 -0.383 10 10 DBCE Nc1c(N2CCN(c3ccc4c(c3)OCO4)CC2)c(=O)c1=O 100329274 RJVCIUSLADGVBM-UHFFFAOYSA-N 301.302 -0.080 10 10 DBCE CN1CCN(c2ccc(CNC(=O)C3(O)COC3)cc2)CC1 1643609892 OPBGRPDXOSASRG-UHFFFAOYSA-N 305.378 -0.184 10 10 DBCE CS(=O)(=O)CC[C@@H](NC(=O)Cc1ccc(N)cc1)C(=O)O 40479194 PSZYNWYORAGEFY-LLVKDONJSA-N 314.363 -0.185 10 10 DBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1cc(O)ccc1O 1593872675 ALKQINMRDMMNQE-UHFFFAOYSA-N 317.367 -0.548 10 10 DBCE CC(=O)C(=O)COC(=O)CNS(=O)(=O)CCOC(C)C 808522875 KQBGMGONJMYHNA-UHFFFAOYSA-N 309.340 -0.968 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NCC2(N)COC2)cc1 2191702058 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717347016 QCZUVHKYDFMVKI-BXKDBHETSA-N 304.368 -0.691 10 10 DBCE CC[S@@](=O)CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 132940028 MKZQXDDLUHFURJ-FVINQWEUSA-N 300.380 -0.148 10 10 DBCE CS(=O)(=O)N1CCN(CC(=O)c2ccc(O)c(O)c2)CC1 59312994 DIEHXGIKOBNMTC-UHFFFAOYSA-N 314.363 -0.142 10 10 DBCE CN1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)[C@H](CN)C1 1329946922 UAYPZRMPHYGEHV-GFCCVEGCSA-N 318.377 -0.664 10 10 DBCE COc1ccc(N2CCN(C(=O)[C@H]3COCC(=O)N3)CC2)cc1 74722906 AEIDMJKACPNEJM-CQSZACIVSA-N 319.361 -0.141 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@H]3CS(=O)(=O)[C@H]3C2)cc1 2361605438 NVGKCIMHBREIGE-JQWIXIFHSA-N 316.404 -0.173 10 10 DBCE NC(=O)CN(CC(N)=O)Cc1c(O)cccc1Br 707154215 HGJCTQXYVZPPTH-UHFFFAOYSA-N 316.155 -0.073 10 10 DBCE C[S@@](=O)(=NC(=O)c1cc(O)nc(O)c1)N1CCNCC1 2153861031 GTWVIIBDFRZBJD-HXUWFJFHSA-N 300.340 -0.449 10 10 DBCE CN(Cc1ccc(N)cc1)S(=O)(=O)C1CS(=O)(=O)C1 1917985405 VQEVZZLIFQKNDJ-UHFFFAOYSA-N 304.393 -0.173 10 10 DBCE COCCn1nc(Br)nc1[C@@H](O)C(=O)C(C)=O 2308048924 YSUGJWGOBYZNFO-ZETCQYMHSA-N 306.116 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C[C@](N)(CO)CNS(=O)(=O)CCOc1ccc(N)cc1 2191641676 DNSANVOFUNQHIB-GFCCVEGCSA-N 303.384 -0.723 10 10 DBCE [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1O 199422113 NRQCGDNIEPALAF-ATRFCDNQSA-N 305.197 -0.940 10 10 DBCE Nc1ccc(CCNS(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 63129911 WHXVZVSJWNJQCP-LBPRGKRZSA-N 318.420 -0.082 10 10 DBCE COCCNC(=O)CCNS(=O)(=O)Cc1ccc(N)cc1 228312192 FEMGVKZYJIPBEL-UHFFFAOYSA-N 315.395 -0.159 10 10 DBCE CN(C)c1ccc([C@@H](N)CNC(=O)C2=NO[C@@H](CN)C2)cc1 852791593 KFYMWBKMYDSMHU-OLZOCXBDSA-N 305.382 -0.028 10 10 DBCE Cc1nc(NN(C)S(C)(=O)=O)sc1S(N)(=O)=O 2301544212 JHPCGNURTBBTEY-UHFFFAOYSA-N 300.387 -0.683 10 10 DBCE CNC(=O)[C@@H]1COCCN1S(=O)(=O)Cc1ccc(N)cc1 159218966 FYTAXQQVIOSKQF-LBPRGKRZSA-N 313.379 -0.455 10 10 DBCE CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)c(O)c1 697030330 JCAMSBWYMQVGCN-KCJUWKMLSA-N 301.320 -0.360 10 10 DBCE O=C(c1c(F)ccc(O)c1O)N1CCn2nnc(CO)c2C1 848385161 DHVWUUKUHBQBFB-UHFFFAOYSA-N 308.269 -0.023 10 10 DBCE CNC(=O)[C@H](C)NS(=O)(=O)CCOc1ccc(N)cc1 70490772 DKSMJXFSPVQJDX-VIFPVBQESA-N 301.368 -0.299 10 10 DBCE CN(C)C(=O)C[S@@](=O)C[C@@H](O)COc1ccc(N)cc1 722446842 ZXKVRRWWWSTTHV-YBTHPKLGSA-N 300.380 -0.155 10 10 DBCE COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2O)[C@@H]1O 1616151021 BKKXRALZPBYRKC-YXMSTPNBSA-N 324.377 -0.429 10 10 DBCE C[C@H](O)[C@@H](NC(=O)CCN1C(=O)CSC1=S)C(=O)O 1865765140 RRZNYWYHKWTTJU-YLWLKBPMSA-N 306.365 -0.813 10 10 DBCE CN(C)S(=O)(=O)N1CC(NC(=O)c2cc(O)cs2)C1 863543677 VPHABCUKAPTGLP-UHFFFAOYSA-N 305.381 -0.326 10 10 DBCE CS(=O)(=O)C1CN(C[C@H](O)COc2ccc(N)cc2)C1 2152285895 HTYFFXDCHWDOKW-NSHDSACASA-N 300.380 -0.263 10 10 DBCE CN(C)c1ccc(CNC(=O)C(=O)N2CC(CO)C2)cc1F 285790052 UNAMRNFLBZYFPK-UHFFFAOYSA-N 309.341 -0.041 10 10 DBCE CCOC(=O)[C@@H](CC(N)=O)NC(=O)c1cc(O)c(O)c(O)c1 1865876168 VMSNZKXTNGDFBC-SSDOTTSWSA-N 312.278 -0.660 10 10 DBCE C[C@H](CS(N)(=O)=O)NC(=O)CCOc1ccc(N)cc1 2152956954 HVEYDKGRZASQEN-SECBINFHSA-N 301.368 -0.169 10 10 DBCE O=S1(=O)C[C@@H](O)[C@@H](NCc2cc3c(cc2O)OCO3)C1 2177848355 MWJVCRUITIWZND-WCBMZHEXSA-N 301.320 -0.632 10 10 DBCE CC(=O)NCCNC(=O)CCC(=O)NCc1cccc(O)c1O 1643812244 AKQWWPHATUBWLC-UHFFFAOYSA-N 323.349 -0.254 10 10 DBCE CCOc1ccc(CN2CCN(CC(N)=O)C(=O)C2)c(O)c1 839170662 RHPUFRODJNOFCH-UHFFFAOYSA-N 307.350 -0.080 10 10 DBCE CN(CC(=O)N1CCNCC1)Cc1cc2c(cc1O)OCO2 843047073 NJPUUIXOHWPSLP-UHFFFAOYSA-N 307.350 -0.016 10 10 DBCE COC(=O)c1cn(CC(=O)NCc2cc(O)ccc2O)nn1 1176748078 ITAYZZCAKSYBIF-UHFFFAOYSA-N 306.278 -0.208 10 10 DBCE COc1ccc(N2CCN(C(=O)CC[C@H](N)C(O)O)CC2)cc1 1866325626 VQWPWETYEMBMPV-AWEZNQCLSA-N 323.393 -0.238 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2C[C@H](F)[C@H](O)C2)cc1 2149208694 XLGHIEFQWSRUQG-NWDGAFQWSA-N 304.343 -0.008 10 10 DBCE O=S1(=O)CCN(S(=O)(=O)Nc2ccc(O)cc2)CC1 2107392240 HWMDNOPQXZHDQJ-UHFFFAOYSA-N 306.365 -0.221 10 10 DBCE NS(=O)(=O)CCCCNC(=O)c1cc(O)c(O)c(O)c1 2188867677 FHWNWGIUXIOPFV-UHFFFAOYSA-N 304.324 -0.398 10 10 DBCE O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(O)c(O)c(O)c1 2188868662 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-0.554 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H]2CF)cc1 2358205945 VIHQLAJLYRYFEI-UTUOFQBUSA-N 304.343 -0.526 10 10 DBCE [N-]=[N+]=N[C@H]1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@H]2C(=O)O)C1 2358570772 XHMZDIPRCQQHIE-BIIVOSGPSA-N 302.312 -0.357 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N[C@H]2CCONC2)cc1 2191702764 UTMIGQBQOVUFMX-NSHDSACASA-N 301.368 -0.140 10 10 DBCE C[C@@H]1O[C@H](CCO)C[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O 248040235 SPSVXKCRZBHPJN-HAHWHCPGSA-N 322.313 -0.207 10 10 DBCE biogenic CSc1ncc(CNC(=O)[C@@]2(O)CCNC[C@@H]2O)s1 2269098834 NHKJHTJTCCWUIT-GZMMTYOYSA-N 303.409 -0.434 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NC[C@@H]2CCC(=O)N2)cc1 79926067 WMARVBPWAHKXGC-NSHDSACASA-N 313.379 -0.154 10 10 DBCE CN(Cc1ccccc1O)C(=O)C(=O)NCC1(N)CCOCC1 1261822951 MSNYHVYOSGAJSW-UHFFFAOYSA-N 321.377 -0.025 10 10 DBCE CC(C)N1C(=O)N=C(O)/C(=C\N[C@@H](CC(=O)O)C(=O)O)C1=O 102572663 OHBRVQUUQIMLBP-KNIZRNDPSA-N 313.266 -0.285 10 10 DBCE CCOC(=O)[C@@H]1CCCN(C(=O)C[C@H]2C(=O)NN(C)C2=O)C1 169995841 DEDMSADMRBPXBD-ZJUUUORDSA-N 311.338 -0.702 10 10 DBCE O=S1(=O)CCN(S(=O)(=O)NCc2ccccc2O)CC1 1968615576 OMXPAHVVZHBHTL-UHFFFAOYSA-N 320.392 -0.543 10 10 DBCE Nc1ccc(OCC(=O)NCCCCS(N)(=O)=O)cc1 383994100 JVWSAIUROJCKCI-UHFFFAOYSA-N 301.368 -0.168 10 10 DBCE CC(=O)C(=O)COC(=O)[C@H](NS(=O)(=O)C1CC1)C(C)C 1330282602 VXVJCTMSWGTFBT-LLVKDONJSA-N 305.352 -0.206 10 10 DBCE NCC1CN(S(=O)(=O)Nc2ccc(O)cc2[N+](=O)[O-])C1 2161187353 OPGNHFOTLYQPMR-UHFFFAOYSA-N 302.312 -0.152 10 10 DBCE NCc1ccc(N2CC(O)(C(N)=O)C2)c(Br)c1 1915223631 IZOHAJJUFKOELU-UHFFFAOYSA-N 300.156 -0.056 10 10 DBCE CN(CCS(C)(=O)=O)C[C@H](O)COc1ccc(N)cc1 94297197 VBSFVFNSVRQTNH-LBPRGKRZSA-N 302.396 -0.015 10 10 DBCE CNCCOCCN(C)C(=O)C(=O)N1Cc2cccc(O)c2C1 1351982401 DNUYWRQAEYLKBB-UHFFFAOYSA-N 321.377 -0.071 10 10 DBCE NCc1ccc(N2C[C@H](O)[C@@H](O)[C@H]2CO)cc1Br 2081008412 GZYXJZUIUJTSDV-WOPDTQHZSA-N 317.183 -0.190 10 10 DBCE COc1cc(C(=O)N[C@@H](C)CN(C)C(=O)C(N)=O)cc(OC)n1 1701656664 SQJDUCULVYODJZ-QMMMGPOBSA-N 324.337 -0.839 10 10 DBCE CS(=O)(=O)N1CC(CNC(=O)Cc2ccc(O)c(O)c2)C1 1467362031 SKGLRGLZSVSPOD-UHFFFAOYSA-N 314.363 -0.352 10 10 DBCE O=C(O)[C@@H](NCc1ccc(O)c(O)c1)C1CS(=O)(=O)C1 2197527519 YVSHCYVPYZGBMD-NSHDSACASA-N 301.320 -0.315 10 10 DBCE COC(=O)[C@H](Cn1cncn1)NC(=O)c1cccc(O)c1O 1472117394 NZYKBSWJKIBNEY-VIFPVBQESA-N 306.278 -0.339 10 10 DBCE CS(=O)(=O)NC1CC(NC(=O)Cc2ccc(O)c(O)c2)C1 1639246818 CZYGCKWAOUOBSN-UHFFFAOYSA-N 314.363 -0.163 10 10 DBCE [N-]=[N+]=N[C@@H]1CCC[C@H]1NS(=O)(=O)N1CCS(=O)(=O)CC1 2234165904 HYDRIYQGKCZBOY-RKDXNWHRSA-N 323.400 -0.217 10 10 DBCE NS(=O)(=O)C1CN(Cc2ccc(N3CCOCC3)cc2)C1 930735626 UPBOQFMGJMNORI-UHFFFAOYSA-N 311.407 -0.004 10 10 DBCE CS(=O)(=O)N1CC(C(=O)NCCc2ccc(O)c(O)c2)C1 1465981384 MAOWBNYYYFDVAT-UHFFFAOYSA-N 314.363 -0.352 10 10 DBCE [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O 40413457 UXJYMPRXLVIVCK-ATRFCDNQSA-N 304.213 -0.651 10 10 DBCE Cn1cc(/C=C/C(=O)N2CCCn3nccc32)c(=O)n(C)c1=O 299678537 SISFXZQEUCSNSH-SNAWJCMRSA-N 315.333 -0.269 10 10 DBCE Cn1nnc(NC(=O)c2cc(NS(C)(=O)=O)ccc2O)n1 1629752231 AISVASSJNCJBDS-UHFFFAOYSA-N 312.311 -0.461 10 10 DBCE C[C@@H](CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[S@@](C)=O 165344825 DFHMSRWEBUBBFE-OEXNIHBPSA-N 300.380 -0.149 10 10 DBCE Cn1ncnc1C1(O)CN(C(=O)Cc2ccc(O)c(O)c2)C1 1176303195 STRVLSOJJLWYRN-UHFFFAOYSA-N 304.306 -0.501 10 10 DBCE COCCN1C(=O)C(=CN=c2cncc[nH]2)C(=O)NC1=S 2040480499 RJOMUSLGBQNBBN-UHFFFAOYSA-N 307.335 -0.916 10 10 DBCE O=C(O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1CSCN1 40486836 ASMSISRSHDBRPY-BDAKNGLRSA-N 312.347 -0.128 10 10 DBCE COC(=O)[C@H]1CN(C)C(=O)CN1C(=O)c1ccc(C)c(O)c1O 1653269840 ULQYXVLHDBNZGI-SNVBAGLBSA-N 322.317 -0.138 10 10 DBCE CN(C)c1ccc(CNC(=O)CN2C[C@H](O)C[C@H]2C(N)=O)cc1 854113564 HQMHTXXUQFZMJL-KGLIPLIRSA-N 320.393 -0.711 10 10 DBCE CN(C)c1ccc2c(c1)OCCN2C(=O)CCNC(=O)CO 906856934 SPIRJCAXQMEMNS-UHFFFAOYSA-N 307.350 -0.023 10 10 DBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)N1Cc2cccc(O)c2C1 1302788683 ODWAXJLHAULCEG-SECBINFHSA-N 316.321 -0.574 10 10 DBCE [N-]=[N+]=N[C@@H]1CCC[C@@H]1NS(=O)(=O)N1CCS(=O)(=O)CC1 2234165901 HYDRIYQGKCZBOY-BDAKNGLRSA-N 323.400 -0.217 10 10 DBCE CN(Nc1nc([C@H](N)C(=O)O)cs1)S(=O)(=O)C1CC1 2339717504 PNEQMMMNVXIWQE-ZETCQYMHSA-N 306.369 -0.022 10 10 DBCE COC(=O)/C=C\c1ccc(N2CC(O)(C(N)=O)C2)c([N+](=O)[O-])c1 1187326843 UUTCQSJARCMMKU-HYXAFXHYSA-N 321.289 -0.183 10 10 DBCE CN(C)S(=O)(=O)NCC(=O)N1CCC[C@@H](CN=[N+]=[N-])C1 1912196530 WAXKQPIFZFAIRY-VIFPVBQESA-N 304.376 -0.069 10 10 DBCE CNC1CN(S(=O)(=O)NCCc2ccc(O)c(O)c2)C1 2159009366 ZNRLDMSZSAKXPF-UHFFFAOYSA-N 301.368 -0.622 10 10 DBCE CS(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1O)C(=O)O 2360574249 CPYRXRYDBJZROL-SSDOTTSWSA-N 303.292 -0.675 10 10 DBCE CN(C)c1ccc(CN2C[C@@H](C(N)=O)[C@@H](C(N)=O)C2)cc1F 895313362 AKBISNFQWKIMAT-PHIMTYICSA-N 308.357 -0.090 10 10 DBCE OCc1ccc(N2C[C@H](O)[C@H](O)[C@H]2CO)cc1Br 2080924649 DBJVVMJDAUFKQT-GRYCIOLGSA-N 318.167 -0.156 10 10 DBCE CSc1ncc(CNC(=O)[C@@]2(O)CCNC[C@H]2O)s1 2269098837 NHKJHTJTCCWUIT-LDYMZIIASA-N 303.409 -0.434 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H]2CF)cc1 2205602959 VIHQLAJLYRYFEI-SDDRHHMPSA-N 304.343 -0.526 10 10 DBCE O=C(Cn1ncn2nccc2c1=O)NCc1cccc(O)c1O 1633508197 LOUXOIWICJIYPD-UHFFFAOYSA-N 315.289 -0.381 10 10 DBCE CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCCCCN=[N+]=[N-] 504214261 CNQOXOXHLJUCIJ-WTPMCQDGSA-N 318.330 -0.963 10 10 DBCE CN(C)c1ccc(CNC(=O)C(=O)N[C@H]2CCNC2=O)cc1 826705764 ASSUPCOKBGCQJW-LBPRGKRZSA-N 304.350 -0.627 10 10 DBCE O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(O)c(O)c(O)c1 1865876147 UNSUAVCOOCYXGO-MRVPVSSYSA-N 307.262 -0.048 10 10 DBCE [N-]=[N+]=NCCCN[C@@]1(C(N)=O)C[C@@H]2CS(=O)(=O)C[C@@H]2C1 2161106766 SPMMKFXMYAQREX-JZYVYDRUSA-N 301.372 -0.045 10 10 DBCE CC[C@H](NS(=O)(=O)CCOc1ccc(N)cc1)C(N)=O 379273481 XPVXLDUVFHPOOS-NSHDSACASA-N 301.368 -0.169 10 10 DBCE CN1CCN(C(=O)CN(C)C(=O)Cc2ccc(O)c(O)c2)CC1 1149759107 MQTJMHAEPIZWJS-UHFFFAOYSA-N 321.377 -0.127 10 10 DBCE COC(=O)[C@@H](N)CS(=O)(=O)N[C@@H](C)c1ccccc1O 2286054073 ZCMWTHOXBZHEQS-WPRPVWTQSA-N 302.352 -0.127 10 10 DBCE O=C(O)c1cc(NS(=O)(=O)N2CCNCC2)ccc1O 213409205 KCFRTPWBNVMNLO-UHFFFAOYSA-N 301.324 -0.348 10 10 DBCE CNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(O)nc(O)c2)C1 2170661746 HZMVWZXJHTVNGJ-MRVPVSSYSA-N 301.324 -0.744 10 10 DBCE CC(CO)(CO)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O 2313503204 AAMOQBKVHDGFBP-UHFFFAOYSA-N 319.317 -0.514 10 10 DBCE C[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CC(=O)N1C 1331982208 YJCOTHSBSXIJNA-SNVBAGLBSA-N 317.345 -0.077 10 10 DBCE COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2O)[C@H]1O 1616151018 BKKXRALZPBYRKC-LJIZCISZSA-N 324.377 -0.429 10 10 DBCE CN1CCN(NC(=O)CCN2C(=O)CSC2=S)CC1 1865765336 AYXFZZCHSOOAJP-UHFFFAOYSA-N 302.425 -0.485 10 10 DBCE CC[C@@H](NS(=O)(=O)CCOc1ccc(N)cc1)C(N)=O 379198489 XPVXLDUVFHPOOS-LLVKDONJSA-N 301.368 -0.169 10 10 DBCE O=C(NCCn1nc2c(cc1=O)CCC2)c1cc(O)nc(O)c1 585412932 HTIRVVWJOSLKEG-UHFFFAOYSA-N 316.317 -0.032 10 10 DBCE COc1ccc(N(C)CCN(C)C(=O)C(=O)NC2CNC2)cc1 846342722 GMBVTAQOTHCZFF-UHFFFAOYSA-N 320.393 -0.322 10 10 DBCE CCN1CCN(CC(=O)NCc2c(O)cccc2F)C(=O)C1=O 928711654 KRPCIKMNIKDEFT-UHFFFAOYSA-N 323.324 -0.162 10 10 DBCE COCCn1nc2n(c1=O)CCN(C(=O)CCN=[N+]=[N-])CC2 1857660674 SEWIKAHEYQETAJ-UHFFFAOYSA-N 309.330 -0.224 10 10 DBCE C[C@H](CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[S@@](C)=O 165344943 DFHMSRWEBUBBFE-CBUNIWKESA-N 300.380 -0.149 10 10 DBCE COc1cccc(CNC(=O)NCCc2nnnn2C)c1O 772586072 XQGIYQXKSVUJRV-UHFFFAOYSA-N 306.326 -0.034 10 10 DBCE COC(=O)[C@@H](F)CNC(=O)C(=O)N(C)Cc1ccccc1O 1350562358 JNCWSGURLVQKOA-JTQLQIEISA-N 312.297 -0.022 10 10 DBCE Cc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(O)c1O 1454440274 ALOKAWLYHAFXPP-RKDXNWHRSA-N 301.320 -0.706 10 10 DBCE O=C(NCc1cc(O)ccc1O)C1(n2cnnn2)CCOCC1 1176754300 ANUSXJROJGEHGR-UHFFFAOYSA-N 319.321 -0.094 10 10 DBCE CNC(=O)NC[C@H]1CN(C(=O)Cc2ccc(O)c(O)c2)CCO1 1557535076 WFSJVNVGRUXPBX-NSHDSACASA-N 323.349 -0.203 10 10 DBCE CC1(C)CNC[C@H](C(=O)C(=O)C[C@H]2C[C@H](N)C2)S1(=O)=O 2197738473 CCLCPDLLCLKCFG-FXPVBKGRSA-N 302.396 -0.583 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NCC(=O)NC2CC2)cc1 70490639 JZGRUPNNDSTXEW-UHFFFAOYSA-N 313.379 -0.154 10 10 DBCE C[C@@H](Oc1ccc(N)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O 1860082610 OZAOCNYXHQSFBK-KCJUWKMLSA-N 309.322 -0.129 10 10 DBCE Nc1ccc(-n2ccc(C(=O)NCCS(N)(=O)=O)n2)cc1 36744496 DDHQKPPYDHAJFV-UHFFFAOYSA-N 309.351 -0.527 10 10 DBCE COC(=O)C1(NCCN=[N+]=[N-])CCN(S(C)(=O)=O)CC1 380473355 UNUQMUDBAQVOLM-UHFFFAOYSA-N 305.360 -0.147 10 10 DBCE CN1CCN(C[C@@H]2OC[C@@H](NCc3ccccc3O)[C@@H]2O)CC1 1615260420 UEPWZVGKXBJMAZ-PVAVHDDUSA-N 321.421 -0.143 10 10 DBCE NC(=O)C1CCN(C(=O)c2nnn(-c3ccc(N)cc3)n2)CC1 1857879223 ZGPINFYWXDMTGC-UHFFFAOYSA-N 315.337 -0.418 10 10 DBCE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 40458259 RCSNNNSPDHXPEQ-UWVGGRQHSA-N 314.363 -0.729 10 10 DBCE N[C@H](CS(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1)C(=O)O 2286026952 OEVXAPVFDJSSNT-ZCFIWIBFSA-N 305.268 -0.546 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NCCc2ncn[nH]2)cc1 80566982 AMGVLRAFQAWQFY-UHFFFAOYSA-N 311.367 -0.072 10 10 DBCE CS(=O)(=O)c1n[nH]c(N=Nc2nc(S(C)(=O)=O)n[nH]2)n1 254441790 CCBSYZMNZNFSSP-UHFFFAOYSA-N 320.316 -0.855 10 10 DBCE COc1ccc(N2CC[C@H](NC(=O)C(=O)N[C@@H](C)CN)C2)cc1 851688570 CXLCRJNAQGYLCZ-RYUDHWBXSA-N 320.393 -0.147 10 10 DBCE [N-]=[N+]=NCCCCNC(=O)[C@@H]1CS(=O)(=O)C[C@H]1C(=O)O 2234167685 XAAFHXIDYKGGPA-HTQZYQBOSA-N 304.328 -0.062 10 10 DBCE COc1ccc(N2CCN(C(=O)[C@H](CO)NC(N)=O)CC2)cc1 1150068485 CTLIUDLGOKVGRS-ZDUSSCGKSA-N 322.365 -0.627 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N1CCN2CCOC[C@@]2(CO)C1 1597560960 CORZZKJPIBDIRX-INIZCTEOSA-N 322.361 -0.454 10 10 DBCE C[C@@H](O)[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1330497043 QBJNLFSTZUNSOT-QMTHXVAHSA-N 320.345 -0.157 10 10 DBCE O=C(NC[C@]12COCCN1C(=O)COC2)c1cccc(O)c1O 1643778333 NCFMKZTYFDRQED-OAHLLOKOSA-N 322.317 -0.545 10 10 DBCE COC(=O)c1cn(CC(=O)NCc2ccc(O)cc2O)nn1 1557084943 VAJNAESNHMLHJX-UHFFFAOYSA-N 306.278 -0.208 10 10 DBCE CN(C)S(=O)(=O)CCC(=O)NCc1cc(O)ccc1O 1633595521 ZPSNPXCLIXEQOZ-UHFFFAOYSA-N 302.352 -0.005 10 10 DBCE CCOCCS(=O)(=O)N(CC(N)=O)Cc1ccc(N)cc1 63153457 PPTPQVZEEXQPDR-UHFFFAOYSA-N 315.395 -0.078 10 10 DBCE [N-]=[N+]=NCCCCNS(=O)(=O)N1CCS(=O)(=O)CC1 2107390503 JYXXZACQZLOVLU-UHFFFAOYSA-N 311.389 -0.358 10 10 DBCE C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@H](O)CO 14814642 VFNQXFLXWICPJF-UOLJMSNASA-N 312.274 -0.149 10 10 DBCE biogenic C[C@@H]1C(=O)N(C)CN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1118956250 YGKIDOZFFSGQSL-SECBINFHSA-N 303.318 -0.119 10 10 DBCE NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1cc(O)nc(O)c1 2146427024 SNXZWKWHEJRWNI-QMMMGPOBSA-N 301.324 -0.614 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NCC2(F)CNC2)cc1 2191703821 JUYDRSGSIHWSEF-UHFFFAOYSA-N 303.359 -0.122 10 10 DBCE CO[C@@H](CO)CNS(=O)(=O)CCOc1ccc(N)cc1 2295306636 YVYQOSOHPOXRTH-GFCCVEGCSA-N 304.368 -0.426 10 10 DBCE COCCN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1=O 1566476472 ZXADXRNRVOMVRF-UHFFFAOYSA-N 308.334 -0.043 10 10 DBCE CS(=O)(=O)[C@@H]1COC[C@@H]1NC(=O)c1ccc(O)c(O)c1 2207483794 ZSSKEAFWDCSBLS-GZMMTYOYSA-N 301.320 -0.360 10 10 DBCE CNCCOCCNC(=O)C(=O)NCc1ccc(N(C)C)cc1 861734025 BBIJUSRCAGXNIG-UHFFFAOYSA-N 322.409 -0.279 10 10 DBCE C[C@@H]1C(=O)N(C)CN1C(=O)C(=O)N(C)Cc1ccccc1O 1118191435 ZZBRBIAYJQXPDU-SNVBAGLBSA-N 305.334 -0.003 10 10 DBCE Cn1cc(S(=O)(=O)NCCCN=[N+]=[N-])c(=O)n(C)c1=O 42013251 OFPOZBUMZCKICU-UHFFFAOYSA-N 302.316 -0.937 10 10 DBCE C[C@H](NC(=O)[C@@H]1CS(=O)(=O)CC(=O)N1)c1ccccc1O 1635803584 GWAKXECYTNMJPM-WPRPVWTQSA-N 312.347 -0.517 10 10 DBCE CN1CCN(NC=C2C(=O)NC(=S)N(C3CC3)C2=O)CC1 2296082431 DBJQCOIPMYNONL-UHFFFAOYSA-N 309.395 -0.972 10 10 DBCE COc1cccc(CNC(=O)Cn2cnc(C(N)=O)n2)c1O 1137473863 ZCPNDIGMOJPGMT-UHFFFAOYSA-N 305.294 -0.592 10 10 DBCE C[C@]1(O)CCN(S(=O)(=O)Cc2ccc(N)cc2)C[C@H]1O 2197960489 RBGKGZOSVAEFGM-OLZOCXBDSA-N 300.380 -0.084 10 10 DBCE C[C@H](C(=O)N(CC(N)=O)Cc1ccc(N)cc1)S(C)(=O)=O 167824706 ISDDCSKLDDOXGZ-SECBINFHSA-N 313.379 -0.484 10 10 DBCE CNS(=O)(=O)NCC(=O)NCc1cc(OC)ccc1O 846634661 CXCISNCDXMZMTR-UHFFFAOYSA-N 303.340 -0.929 10 10 DBCE O=S(=O)(NCCc1ccc(O)c(O)c1)N1CCOCC1 2148015959 MKWIAQXWTJPETK-UHFFFAOYSA-N 302.352 -0.193 10 10 DBCE C[C@@H](CNS(=O)(=O)Cc1ccc(N)cc1)S(N)(=O)=O 398409333 LJRKZOIGEUOCNZ-QMMMGPOBSA-N 307.397 -0.635 10 10 DBCE CN(Cc1ccccc1O)C(=O)C(=O)N1CCNCCNCC1 1262202926 GVKYCOCKGXTEDP-UHFFFAOYSA-N 320.393 -0.628 10 10 DBCE C[C@@H]1CC(=O)NCCN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1330416492 ASPMYFAOFBIGKX-SNVBAGLBSA-N 317.345 -0.029 10 10 DBCE O=C(O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CSCN1 40486837 ASMSISRSHDBRPY-DTWKUNHWSA-N 312.347 -0.128 10 10 DBCE NC(=O)C(NCc1c(O)cccc1Br)C(N)=O 706831427 DRUPZXQPCOLUGW-UHFFFAOYSA-N 302.128 -0.417 10 10 DBCE Cc1cc(O)n2ncc(C(=O)NC[C@@H]3COCCN3C)c2n1 2065097546 HDHZRMDUXPRAST-SNVBAGLBSA-N 305.338 -0.196 10 10 DBCE NS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188876169 YGGNDFORGVHMMW-SSDOTTSWSA-N 302.308 -0.694 10 10 DBCE O=C(O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1CSCN1 40486835 ASMSISRSHDBRPY-IUCAKERBSA-N 312.347 -0.128 10 10 DBCE COc1ccc(N2CC[C@H](NC(=O)[C@H](CO)NC(N)=O)C2)cc1 855234347 XSQVRABLLYIGIM-GWCFXTLKSA-N 322.365 -0.581 10 10 DBCE CCN(CCN=[N+]=[N-])C(=O)[C@H]1CS(=O)(=O)C[C@H]1C(=O)O 2362981619 QGZDTICRWWMUFJ-JGVFFNPUSA-N 304.328 -0.109 10 10 DBCE O=C(/C=C/c1ccc(O)c(O)c1)N1CC2(C[C@@H](O)CNC2=O)C1 1645227165 YDJNLEWKKKPVTA-JRBALWBOSA-N 318.329 -0.180 10 10 DBCE C[C@H](O)[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1330497041 QBJNLFSTZUNSOT-IINYFYTJSA-N 320.345 -0.157 10 10 DBCE O=C(NCc1cccc(O)c1O)c1cnn(C[C@H](O)CO)c1 1651176011 WRUKGVSXTAPAOI-NSHDSACASA-N 307.306 -0.423 10 10 DBCE Nc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 2146485104 SSZGOVYRDKEXCO-UHFFFAOYSA-N 313.364 -0.051 10 10 DBCE O=S1(=O)CCCN1CCNCc1ccc(O)c(O)c1O 405333080 DXUIDGGSZHSIEL-UHFFFAOYSA-N 302.352 -0.072 10 10 DBCE CC(=O)C(=O)COC(=O)COc1ccc(S(N)(=O)=O)cc1 808513029 UXRBUJHLFZTLRC-UHFFFAOYSA-N 315.303 -0.586 10 10 DBCE NC(=O)CN1CCN(C(=O)/C=C\c2ccc(O)c(O)c2)CC1=O 1468880938 INTFZVRAMPSWJR-RQOWECAXSA-N 319.317 -0.733 10 10 DBCE CS(=O)(=O)CS(=O)(=O)NCCc1ccc(O)c(O)c1 1260597092 RZHVACDHULIJSN-UHFFFAOYSA-N 309.365 -0.438 10 10 DBCE Cc1ccc(C(=O)N2CC3(C[C@H](O)CNC3=O)C2)c(O)c1O 1303534483 VAKAYBMAKRRRCC-VIFPVBQESA-N 306.318 -0.271 10 10 DBCE O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)C(=O)N1 1614952036 XUFUGEPBEQNGFB-UHFFFAOYSA-N 322.189 -0.042 10 10 DBCE O=C1NC(=O)C2(CN(C(=O)/C=C\c3ccc(O)c(O)c3)C2)N1 1653710528 JVKPHBPGZAUMOX-RQOWECAXSA-N 303.274 -0.469 10 10 DBCE COC(=O)c1cccc(N)c1N[C@@H]1CS(=O)(=O)C[C@H]1O 2177956245 QWUKJYKCBWRVJG-NXEZZACHSA-N 300.336 -0.375 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CC(F)(CO)C2)cc1 2172924313 FDYAVMKLYDQJSY-UHFFFAOYSA-N 304.343 -0.006 10 10 DBCE O=S1(=O)CC(S(=O)(=O)NCCc2ccc(O)c(O)c2)C1 1917965558 GHFFWBJIVDKPMY-UHFFFAOYSA-N 321.376 -0.643 10 10 DBCE NCC1(NS(=O)(=O)CCOc2ccc(N)cc2)COC1 2191628541 AJFDHYDDUKTFQI-UHFFFAOYSA-N 301.368 -0.705 10 10 DBCE CN(CCC(=O)O)c1ccc2c(c1)CC(=O)N2C[C@@H](O)CO 259353381 FMXRKHJXIYPRGE-GFCCVEGCSA-N 308.334 -0.160 10 10 DBCE Nc1ccc(NC(=O)C(=O)N2CCN3C[C@H](O)C[C@H]3C2)cc1 848601634 FGUJBYDLTQUADR-QWHCGFSZSA-N 304.350 -0.515 10 10 DBCE CN1CCN(c2ccc(CNC(=O)CNC(N)=O)cc2)CC1 881849220 KVMNFRHYDXNVGC-UHFFFAOYSA-N 305.382 -0.277 10 10 DBCE CCS(=O)(=O)N(C)CC(=O)NCc1ccc(O)cc1O 1570462041 BBKSWBDBNRJASG-UHFFFAOYSA-N 302.352 -0.005 10 10 DBCE NCc1ccc(N2C[C@@H](O)[C@@H](O)[C@H]2CO)c(Br)c1 2311715392 URMJYBLFDCZWNB-UTUOFQBUSA-N 317.183 -0.190 10 10 DBCE NC[C@H](c1ccc(O)c(O)c1)n1cncc1C[C@H](N)C(=O)O 90608620 QLHKCGDXBFZNTD-WDEREUQCSA-N 306.322 -0.203 10 10 DBCE CN1CC[C@H](C(=O)NCCc2ccc(O)c(O)c2)S1(=O)=O 843832040 KFZYSASZIZEATP-GFCCVEGCSA-N 314.363 -0.210 10 10 DBCE O=C(C(=O)N1C[C@H]2COC[C@@H](C1)O2)N1Cc2cccc(O)c2C1 1348653441 XONIXEAXAPKXLJ-TXEJJXNPSA-N 318.329 -0.139 10 10 DBCE C[C@@H](O)[C@@H](NC(=O)C1CC1)C(=O)NCc1ccc(O)cc1O 1630302046 QAYQBSQERXDMQJ-AMIZOPFISA-N 308.334 -0.010 10 10 DBCE CN1CC(N2C[C@@H](C(=O)NCc3c(O)cccc3O)CC2=O)C1 2063856285 RHBWTCHVMWJHKX-JTQLQIEISA-N 319.361 -0.124 10 10 DBCE CN(C)C(=O)CN(C)S(=O)(=O)CCOc1ccc(N)cc1 70490597 KSXWXZSMYFAHKO-UHFFFAOYSA-N 315.395 -0.003 10 10 DBCE CS(=O)(=O)N[C@H]1CCN(C(=O)Cc2ccc(O)c(O)c2)C1 1146285445 XXYVTYWUSPMEFN-JTQLQIEISA-N 314.363 -0.210 10 10 DBCE C[C@H]1C(=O)N(C)CCN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1330414440 GGRXHHIPXHWYJK-JTQLQIEISA-N 317.345 -0.077 10 10 DBCE NS(=O)(=O)[C@@H]1CCN(C(=O)c2c(F)ccc(O)c2O)C1 1472530459 UPFIFZIBHHCGRH-ZCFIWIBFSA-N 304.299 -0.260 10 10 DBCE CS(=O)(=O)CC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O 40479193 PSZYNWYORAGEFY-NSHDSACASA-N 314.363 -0.185 10 10 DBCE NC(=O)C(NCc1cc(Br)ccc1O)C(N)=O 695323457 FNEMPNGPAGGJFE-UHFFFAOYSA-N 302.128 -0.417 10 10 DBCE COC1(C(=O)NCc2ccc(O)c(O)c2)CS(=O)(=O)C1 1545639258 IDOOPBSHCWQSPM-UHFFFAOYSA-N 301.320 -0.472 10 10 DBCE [N-]=[N+]=NC[C@@H]1CCN(S(=O)(=O)N2CCS(=O)(=O)CC2)C1 2163653028 UEETYBOPLZXQFX-VIFPVBQESA-N 323.400 -0.406 10 10 DBCE CN(CCCN=[N+]=[N-])C(=O)[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)O 2234166358 MKNALGFKYXADFE-SFYZADRCSA-N 304.328 -0.109 10 10 DBCE CNC(=O)CC[S@@](=O)C[C@@H](O)COc1ccc(N)cc1 722444797 MEONXQLXHCQBFM-PRWKNARSSA-N 300.380 -0.107 10 10 DBCE O=C(/C=C\c1ccc(O)c(O)c1)NC[C@H](O)Cn1ccnn1 1626064006 OCVNYRFLBQQDMD-MORRKMRCSA-N 304.306 -0.120 10 10 DBCE CN(CCN)S(=O)(=O)Nc1ccc(NS(C)(=O)=O)cc1 2161186240 ZQZDJGCYMMUIPM-UHFFFAOYSA-N 322.412 -0.395 10 10 DBCE Nc1ccc(CS[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 65734176 VNOKYKUWHBAQKG-JZRPKSSGSA-N 301.364 -0.698 10 10 DBCE in-vitro NC(=O)[C@]1(O)CCN(Cc2ccc(N3CCOCC3)cc2)C1 1262273311 SPQALLBSMCHJTQ-INIZCTEOSA-N 305.378 -0.055 10 10 DBCE CC1(CNC(=O)c2cc(O)c(O)c(O)c2)CS(=O)(=O)C1 2188918266 COOWEFJEWQTIIX-UHFFFAOYSA-N 301.320 -0.032 10 10 DBCE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCSCCO 2360816512 WIARJMAUVTYWCJ-JTQLQIEISA-N 300.380 -0.191 10 10 DBCE COC(=O)CCNC(=O)CCNC(=O)c1cccc(O)c1O 863157078 HIBMZYQHMJDFQT-UHFFFAOYSA-N 310.306 -0.103 10 10 DBCE C[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CC(=O)N1C 1331982207 YJCOTHSBSXIJNA-JTQLQIEISA-N 317.345 -0.077 10 10 DBCE O=C1CS(=O)(=O)C[C@@H](C(=O)N2Cc3cccc(O)c3C2)N1 1636231249 XWBCOFLVAXNEQA-JTQLQIEISA-N 310.331 -0.852 10 10 DBCE NCC1CN(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1 2236166739 ANJYVEFEVYYDJI-UHFFFAOYSA-N 302.312 -0.152 10 10 DBCE O=C(NC[C@H]1CCS(=O)(=O)N1)c1cc(O)c(O)c(O)c1 2188922997 JJNQSYLUMWRUHI-SSDOTTSWSA-N 302.308 -0.775 10 10 DBCE C[C@]1(O)CN(S(=O)(=O)Cc2ccc(N)cc2)CC[C@@H]1O 2201496308 BDLBVHMFQUSLOA-STQMWFEESA-N 300.380 -0.084 10 10 DBCE CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1cccc(O)c1O 790647816 ZEAPKGUEQLPLLK-SNVBAGLBSA-N 321.333 -0.435 10 10 DBCE NC(=O)C[C@H]1CN(Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 863326385 NBLROSPKUFDABG-GWCFXTLKSA-N 308.334 -0.106 10 10 DBCE CN1[C@@H](CNCc2ccc(O)c(O)c2O)CCS1(=O)=O 2145348079 CSPRVEPOKUWSPE-SECBINFHSA-N 302.352 -0.073 10 10 DBCE COCCS(=O)(=O)CC(=O)NCc1c(O)cccc1O 1304051094 UGRZQSXTRIOTJK-UHFFFAOYSA-N 303.336 -0.225 10 10 DBCE CCN1CCN(CC(=O)NCc2ccc(O)cc2O)C(=O)C1=O 1630301710 HXCBLEDZNZNAEG-UHFFFAOYSA-N 321.333 -0.595 10 10 DBCE CS(=O)(=O)CC1CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188918684 HBOBJCUBPQFMAC-UHFFFAOYSA-N 301.320 -0.080 10 10 DBCE Nc1ccc(CCC(=O)NCCS(=O)(=O)CCO)cc1 2360906016 DPDMCLIAFQYYEK-UHFFFAOYSA-N 300.380 -0.275 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N[C@H]2CCC(=O)NC2)cc1 70490898 MEZVZHRUEMDLMF-NSHDSACASA-N 313.379 -0.154 10 10 DBCE CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cccc(O)c1O 1637061779 BAMYFUAXLILPND-JTQLQIEISA-N 304.306 -0.092 10 10 DBCE C[C@H](NS(=O)(=O)CCOc1ccc(N)cc1)[C@@H](O)CO 698985961 VWQSMHKNKCURCT-CABZTGNLSA-N 304.368 -0.691 10 10 DBCE CN1NN=C2C1=NCC[C@@H]2C(=O)NCc1ccc(O)c(O)c1 830553882 DVRNGHSSGNITOJ-VIFPVBQESA-N 303.322 -0.062 10 10 DBCE CC(=O)N[C@H]1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C1 1119019986 DZLBCVWOVKIHQS-LBPRGKRZSA-N 317.345 -0.029 10 10 DBCE [N-]=[N+]=NC[C@@H]1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1 1912198049 BPOKPJRPFLIOBU-UWVGGRQHSA-N 301.372 -0.078 10 10 DBCE Nc1ccc(CS(=O)(=O)NCCS(=O)(=O)CCO)cc1 2360905814 BQEKOOUTJFKBEC-UHFFFAOYSA-N 322.408 -0.905 10 10 DBCE CS(=O)(=O)N1CC(NS(=O)(=O)Cc2ccc(N)cc2)C1 2145430743 HKHXDCVICYUKHA-UHFFFAOYSA-N 319.408 -0.668 10 10 DBCE COc1ccc(N2CCN(CCNC(=O)CC(N)=O)CC2)cc1 266814627 GMDXHEMPMDDAEX-UHFFFAOYSA-N 320.393 -0.191 10 10 DBCE COc1cc(C(=O)OCC(=O)C(C)=O)ccc1OCC(N)=O 808498230 JZXCAUYSSMKUIV-UHFFFAOYSA-N 309.274 -0.126 10 10 DBCE C[C@]1(C(=O)O)N[C@@H](c2ccc(O)cc2O)[C@H]2C(=O)NC(=O)[C@H]21 4602799 RGJVZKZVBZRDRG-QSDJMHMYSA-N 306.274 -0.526 10 10 DBCE CS(=O)(=O)CS(=O)(=O)Nc1ccc(O)cc1C(=O)O 129995823 FIXNLAAAKVOBKO-UHFFFAOYSA-N 309.321 -0.166 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCCN)C2)cc1 851688277 VNXIPIODFWVMAJ-LLVKDONJSA-N 306.366 -0.535 10 10 DBCE O=C1NC(=O)N2CCN(C(=O)Cc3ccc(O)c(O)c3)C[C@H]12 1566142633 CNNKLNUKNQHIKH-SECBINFHSA-N 305.290 -0.597 10 10 DBCE C[C@H](O)[C@H](NC(=O)C1CC1)C(=O)NCc1cc(O)ccc1O 1593873406 OGTYEGMCOHTLJZ-SDBXPKJASA-N 308.334 -0.010 10 10 DBCE CS(=O)(=O)CC1(C(=O)NCc2c(O)cccc2O)COC1 1652628870 MVIZSTLIJNFNJF-UHFFFAOYSA-N 315.347 -0.225 10 10 DBCE CCCNS(=O)(=O)N(CC(N)=O)Cc1ccc(N)cc1 126046596 WGRZZKMBSOIRLF-UHFFFAOYSA-N 300.384 -0.200 10 10 DBCE CN(C)c1ccc(CNS(=O)(=O)C[C@H](N)C(=O)O)cc1 2160468274 RMABRPRYUSFNFP-NSHDSACASA-N 301.368 -0.416 10 10 DBCE Nc1ccc(CS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 38599793 VNOKYKUWHBAQKG-VLJOUNFMSA-N 301.364 -0.698 10 10 DBCE in-vitro O=C(c1cccc(O)c1O)N1CCN2CCOC[C@@]2(CO)C1 1263948116 NEOAZDJINXVZQU-HNNXBMFYSA-N 308.334 -0.383 10 10 DBCE COc1ccc(-n2nnnc2CNC[C@@H](O)CNC(C)=O)cc1 1699036713 NWIRSGAZHGCGCV-GFCCVEGCSA-N 320.353 -0.743 10 10 DBCE CS(=O)(=O)CC[C@H](NC(=O)c1ccc(CN)cc1)C(=O)O 40479161 GSERKYBUSHBHIE-NSHDSACASA-N 314.363 -0.237 10 10 DBCE COc1ccccc1CCNC(=O)C[C@H]1C(=O)NN(C)C1=O 169995752 MTGDTKUIEKTPCC-NSHDSACASA-N 305.334 -0.137 10 10 DBCE Cc1cc(O)n2ncc(C(=O)NC[C@@H]3CN(C)CCN3C)c2n1 2064513470 PTXIIWJKOZAQSD-LLVKDONJSA-N 318.381 -0.281 10 10 DBCE NC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(N2CCOCC2)cc1 895368267 OZIRBGJKMVTSPD-CABCVRRESA-N 305.378 -0.056 10 10 DBCE CN(C)c1ccc([C@H](N)CNC(=O)C2=NO[C@@H](CN)C2)cc1 852791592 KFYMWBKMYDSMHU-CHWSQXEVSA-N 305.382 -0.028 10 10 DBCE C[C@H](NC(=O)Cn1cnnn1)C(=O)N(C)Cc1ccccc1O 1635658112 HXJHKQRBAZZDKQ-JTQLQIEISA-N 318.337 -0.458 10 10 DBCE OCC(O)(CO)CNCc1cccc(Br)c1O 1913778146 UGUYYHLCKOBNBB-UHFFFAOYSA-N 306.156 -0.040 10 10 DBCE CN1[C@H](CNCc2ccc(O)c(O)c2O)CCS1(=O)=O 2145348080 CSPRVEPOKUWSPE-VIFPVBQESA-N 302.352 -0.073 10 10 DBCE C[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188868196 NJTQELJIFFHZKM-XPUUQOCRSA-N 301.320 -0.034 10 10 DBCE Nc1ccc(CS[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 65734178 VNOKYKUWHBAQKG-KSSYENDESA-N 301.364 -0.698 10 10 DBCE in-vitro C[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C[C@H](CO)O1 1332057817 YUTRULYTKRZJSE-CMPLNLGQSA-N 320.345 -0.157 10 10 DBCE O=C(NC[C@@]1(O)CCS(=O)(=O)C1)c1c(F)ccc(O)c1O 1611327950 YVKMINLNACFNEM-LBPRGKRZSA-N 319.310 -0.484 10 10 DBCE O=C(Cn1ncn2nccc2c1=O)NCc1ccc(O)c(O)c1 1622664564 XZFYQHLJMFYSDO-UHFFFAOYSA-N 315.289 -0.381 10 10 DBCE CN(C[C@H](O)CN)S(=O)(=O)CCOc1ccc(N)cc1 2191516679 KUGDDRYQEIVBMS-LLVKDONJSA-N 303.384 -0.771 10 10 DBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)N(C)Cc1ccccc1O 1566304469 HXJHKQRBAZZDKQ-SNVBAGLBSA-N 318.337 -0.458 10 10 DBCE O=C(O)c1cc(O)ccc1NS(=O)(=O)N1CC[C@H](O)C1 1914136497 BNRRMAYJJFJZHG-QMMMGPOBSA-N 302.308 -0.186 10 10 DBCE C[C@H](O)[C@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 717347019 QCZUVHKYDFMVKI-JOYOIKCWSA-N 304.368 -0.691 10 10 DBCE CN(C)C[C@@H](O)CN(C)S(=O)(=O)Cc1ccc(N)cc1 690196875 TVEZEWUIONOYKR-CYBMUJFWSA-N 301.412 -0.047 10 10 DBCE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccc(N)cc1 828592989 PMEOMEWNGUFYBF-ZDUSSCGKSA-N 318.377 -0.336 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NC3CNC3)C2)cc1 851688159 RRKACIFRWOMFOC-LLVKDONJSA-N 318.377 -0.522 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@H]2CCC[C@@H](O)[C@H]2O)cc1 2358401507 PSKVWQGGSHYKSO-XQQFMLRXSA-N 300.380 -0.038 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCN3C(=O)NC[C@@H]3C2)cc1 91752433 QMANWFLWQFNOKL-GFCCVEGCSA-N 310.379 -0.192 10 10 DBCE CN1CCN(C[C@@H]2OC[C@H](NCc3ccccc3O)[C@@H]2O)CC1 1615260422 UEPWZVGKXBJMAZ-XIRDDKMYSA-N 321.421 -0.143 10 10 DBCE CN(C)c1ccc(CNS(=O)(=O)C[C@@H](N)C(=O)O)cc1 2286016574 RMABRPRYUSFNFP-LLVKDONJSA-N 301.368 -0.416 10 10 DBCE Cc1cc2[nH]c(=O)[nH]c2cc1/N=N/C1C(=O)NC(=O)NC1=O 100051466 RITYHZCLJGBCAJ-ISLYRVAYSA-N 302.250 -0.017 10 10 DBCE Cn1c(=O)ccn(CC(=O)NCc2c(O)cccc2F)c1=O 1303877752 FXBIFECOTNJFJX-UHFFFAOYSA-N 307.281 -0.292 10 10 DBCE CN(C)CCN(CCO)S(=O)(=O)Cc1ccc(N)cc1 2155581434 XLCOZNOGBCHHOQ-UHFFFAOYSA-N 301.412 -0.046 10 10 DBCE CN(C)S(=O)(=O)NCC(=O)NCc1c(O)cccc1O 1304053595 OZOGJYPFGQUWPH-UHFFFAOYSA-N 303.340 -0.890 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NN1CCS(=O)(=O)CC1 1470238410 BCYCWMKYEJFCMB-UHFFFAOYSA-N 300.336 -0.598 10 10 DBCE Nc1ccc(-n2nnc(C(=O)N3CCC[C@@H]3C(=O)O)n2)cc1 1857878551 GWDBKIOWMMGKNT-SNVBAGLBSA-N 302.294 -0.066 10 10 DBCE O=C1CC[C@H](NC(=O)CCN2C(=O)CSC2=S)C(=O)N1 1865766434 ZZHLTKIVKCISGA-LURJTMIESA-N 315.376 -0.842 10 10 DBCE CNC(=O)[C@H]1COCCN1S(=O)(=O)Cc1ccc(N)cc1 159219116 FYTAXQQVIOSKQF-GFCCVEGCSA-N 313.379 -0.455 10 10 DBCE CNS(=O)(=O)CCN(C)C(=O)COc1ccc(N)cc1 2151039722 XKYONDJTPKRYLO-UHFFFAOYSA-N 301.368 -0.345 10 10 DBCE Cc1cc(O)n2ncc(C(=O)N3CCN(C[C@@H](C)O)CC3)c2n1 2063012416 SPDXNDSWSQQPJR-LLVKDONJSA-N 319.365 -0.118 10 10 DBCE CC[C@@H](C)N1C(=O)C(=CNN2CCOCC2)C(=O)NC1=S 2296116235 VYSRZROOEYRJJH-SECBINFHSA-N 312.395 -0.251 10 10 DBCE NS(=O)(=O)[C@H]1CCCN(C(=O)Cc2ccc(O)c(O)c2)C1 1631900719 BNDUMXPDOPLGQS-JTQLQIEISA-N 314.363 -0.080 10 10 DBCE CN1CCN(CCNS(=O)(=O)Cc2ccc(N)cc2)CC1 37759517 NJJGPQUYDTWMTB-UHFFFAOYSA-N 312.439 -0.064 10 10 DBCE CN(C)S(=O)(=O)CCC(=O)NCc1ccc(O)cc1O 1451763420 ALLIWZGRESNSHK-UHFFFAOYSA-N 302.352 -0.005 10 10 DBCE C[C@@H](CNC(=O)CCOc1ccc(N)cc1)S(N)(=O)=O 398229059 HCRQSPWWRHVFSH-VIFPVBQESA-N 301.368 -0.169 10 10 DBCE CS(=O)(=O)Nc1ccc(NS(=O)(=O)C2CNC2)cc1 722213610 DOJSBIDOVIRKFM-UHFFFAOYSA-N 305.381 -0.228 10 10 DBCE O=C(N[C@H](CO)CN1CCOCC1)c1c(F)ccc(O)c1O 820016769 VJPUQFMVAZDTQL-VIFPVBQESA-N 314.313 -0.340 10 10 DBCE NS(=O)(=O)CCCC(=O)NCCc1ccc(O)c(O)c1 1595752052 MOQPOXUQYYFTKJ-UHFFFAOYSA-N 302.352 -0.175 10 10 DBCE C[S@@](=O)CCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 229265960 ZFNXQXPTBHBRQW-WVDJIFEKSA-N 300.380 -0.148 10 10 DBCE CN(C)CCN1CCN(C(=O)c2cccc(O)c2O)CC1=O 846356681 JXHNLDVFLGKYDP-UHFFFAOYSA-N 307.350 -0.056 10 10 DBCE CN(CCNS(=O)(=O)Cc1ccc(N)cc1)S(C)(=O)=O 692439322 KBUABNMKGVWHNF-UHFFFAOYSA-N 321.424 -0.420 10 10 DBCE [N-]=[N+]=NC[C@H]1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1 1912198051 BPOKPJRPFLIOBU-ZJUUUORDSA-N 301.372 -0.078 10 10 DBCE [N-]=[N+]=N[C@H]1CCC[C@H]1NS(=O)(=O)N1CCS(=O)(=O)CC1 2234165902 HYDRIYQGKCZBOY-DTWKUNHWSA-N 323.400 -0.217 10 10 DBCE CN1[C@H](CNC(=O)c2cccc(O)c2O)CCS1(=O)=O 1965126128 YJXJOJUCZFPDII-QMMMGPOBSA-N 300.336 -0.139 10 10 DBCE NC(=O)CN(CC(N)=O)Cc1cc(Br)ccc1O 134019800 VYXCZBLJMCMWRJ-UHFFFAOYSA-N 316.155 -0.073 10 10 DBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)N[C@H](C)c1ccccc1O 1454805899 LXRRSGQNBANPLR-NXEZZACHSA-N 318.337 -0.239 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CC[C@H](O)C[C@@H]2CO)cc1 2200840323 RWODAMSIGFFSOJ-OLZOCXBDSA-N 300.380 -0.084 10 10 DBCE CNC(=O)CS(=O)(=O)C[C@@H](O)COc1ccc(N)cc1 722443579 ZFDCHGJSNXPEMC-JTQLQIEISA-N 302.352 -0.831 10 10 DBCE CCc1ccc(N2C(=O)NC(=O)C(=CNNCCO)C2=O)cc1 2296235690 WQPDWRPUIOOWKG-UHFFFAOYSA-N 318.333 -0.198 10 10 DBCE CS(=O)(=O)NCC(=O)N1CCc2cc(O)c(O)cc2C1 2366912089 QWXKUVJPGXIAOR-UHFFFAOYSA-N 300.336 -0.468 10 10 DBCE Cc1cc(N(C)C)ccc1CNC(=O)C(=O)N[C@H]1CCNC1=O 828437753 PQYZMAFABJFXDS-ZDUSSCGKSA-N 318.377 -0.318 10 10 DBCE O=C1NC(=O)N2CCN(C(=O)c3c(F)ccc(O)c3O)C[C@H]12 1611000105 RHQZEYVGDNYJKH-SSDOTTSWSA-N 309.253 -0.387 10 10 DBCE COc1cccc(CNC2CN(S(=O)(=O)N(C)C)C2)c1O 858311444 GRKRJJASXKMBQR-UHFFFAOYSA-N 315.395 -0.019 10 10 DBCE C[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C[C@H](CO)O1 1332057824 YUTRULYTKRZJSE-ZYHUDNBSSA-N 320.345 -0.157 10 10 DBCE CN(C[C@H](O)CN1CCOCC1)C(=O)Cc1ccc(O)c(O)c1 1445377060 WBRYNGUXQYHLOP-ZDUSSCGKSA-N 324.377 -0.208 10 10 DBCE O=C(/C=C/c1ccc(O)c(O)c1)NC[C@@H](O)Cn1ccnn1 1626064004 OCVNYRFLBQQDMD-JRBALWBOSA-N 304.306 -0.120 10 10 DBCE CCNCc1cc(F)c(N(CC(N)=O)CC(N)=O)c(F)c1 62719215 JXFDFWUGLPDBDX-UHFFFAOYSA-N 300.309 -0.149 10 10 DBCE O=C(NCc1nnc2n1CCNC2=O)c1cccc(O)c1O 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LQWFRMIDPCEAPE-UHFFFAOYSA-N 302.250 -0.423 10 10 DBCE O=C(Cn1[nH]cc2c(=O)ncnc1-2)NCc1cccc(O)c1O 1633509266 SILYNRVTXMRTCM-UHFFFAOYSA-N 315.289 -0.201 10 10 DBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1cccc(O)c1O 1637045883 MDFIRXRLXUDXCT-UHFFFAOYSA-N 317.367 -0.548 10 10 DBCE CNCCNC(=O)C(=O)N[C@H]1CCN(c2ccc(OC)cc2)C1 851687968 MXJDTYBGCIBLJF-LBPRGKRZSA-N 320.393 -0.274 10 10 DBCE CS(=O)(=O)C[C@@H](N)C(=O)NCCc1ccc(O)c(O)c1 2360557902 ADJSSVSVSDYAJH-SECBINFHSA-N 302.352 -0.872 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NC2CS(=O)(=O)C2)cc1 380181227 YMOSKUKNVUBHQD-UHFFFAOYSA-N 320.392 -0.636 10 10 DBCE O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@H](O)C(=O)O 2053527930 SWGKAHCIOQPKFW-WDEREUQCSA-N 312.230 -0.447 10 10 DBCE Cn1c(N)c(NC(=O)Cc2ccc(N)cc2)c(=O)n(C)c1=O 39125163 BFNBUPOTHVNFND-UHFFFAOYSA-N 303.322 -0.570 10 10 DBCE Nc1ccc(OCC(=O)OC[C@H]2CCS(=O)(=O)N2)cc1 2146193419 WPCNLXGIVWBROK-SNVBAGLBSA-N 300.336 -0.118 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CCO[C@@H](CO)C2)cc1 166960873 WQPHXHUXDZSIKF-CYBMUJFWSA-N 316.379 -0.330 10 10 DBCE NS(=O)(=O)C[C@H]1CCN(C(=O)c2cc(O)nc(O)c2)C1 2144397459 IVQCEJSMKVFEBP-ZETCQYMHSA-N 301.324 -0.757 10 10 DBCE C[C@@H](CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[S@](C)=O 165344590 DFHMSRWEBUBBFE-JNMGVNSFSA-N 300.380 -0.149 10 10 DBCE O=C(CC[C@H]1NC(=O)NC1=O)NCCc1ccc(O)c(O)c1 1622744087 WCIWVEMXZLLAND-SECBINFHSA-N 307.306 -0.255 10 10 DBCE O=C(CN1CCOCC1=O)OCC(=O)c1ccc(O)c(O)c1 790742604 JIRYCJAWTIFVNE-UHFFFAOYSA-N 309.274 -0.318 10 10 DBCE CN1C(=O)CS(=O)(=O)C12CCN(C(=O)CCN=[N+]=[N-])CC2 1857663887 GVOYQNHZVKPCDW-UHFFFAOYSA-N 315.355 -0.108 10 10 DBCE O=C(CN1CCS(=O)(=O)CCO1)c1ccc(O)c(O)c1 2146482679 ZLMCWEPSOGXTGY-UHFFFAOYSA-N 301.320 -0.058 10 10 DBCE CC(C)(C)OC(=O)N1C[C@H]2C[C@@]1(COc1nnc(=N)[nH]n1)CO2 2210648057 WEADYPSRARAAEC-OQPBUACISA-N 324.341 -0.164 10 10 DBCE CS(=O)(=O)CCNS(=O)(=O)CCOc1ccc(N)cc1 70490682 TYVZYSKWUSQLAH-UHFFFAOYSA-N 322.408 -0.388 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@H](CO)[C@@H](CO)C2)cc1 704632981 WDTDUMLITLAKLT-VXGBXAGGSA-N 300.380 -0.369 10 10 DBCE NC(=O)CN1O[C@@H]2C(O)=NC(=O)[C@@H]2[C@@H]1c1ccc(O)c(O)c1 33893487 JYSPTPRVGQHUEU-VWYCJHECSA-N 307.262 -0.647 10 10 DBCE COCCNC(=O)[C@H](C)NS(=O)(=O)Cc1ccc(N)cc1 228902365 TWVBLSRMMFTDHD-JTQLQIEISA-N 315.395 -0.161 10 10 DBCE NC(=O)CCS(=O)(=O)C[C@@H](O)COc1ccc(N)cc1 722434428 RAUXXGFIBSLBBM-JTQLQIEISA-N 302.352 -0.701 10 10 DBCE O=C(CN1CCCS1(=O)=O)NCc1ccc(O)cc1O 1626837963 LPIGAXISTCDIKV-UHFFFAOYSA-N 300.336 -0.251 10 10 DBCE O=S1(=O)CCN(S(=O)(=O)Nc2ccc(O)c(F)c2)CC1 2163657062 GSBSLYPXTZFFPX-UHFFFAOYSA-N 324.355 -0.082 10 10 DBCE CS(=O)(=O)CC[S@](=O)C[C@@H](O)COc1ccc(N)cc1 722441718 JHHKFGIKZYJBDE-WLRWDXFRSA-N 321.420 -0.198 10 10 DBCE OCc1ccc(N2C[C@H](O)[C@H](O)[C@@H]2CO)cc1Br 2080924650 DBJVVMJDAUFKQT-SDDRHHMPSA-N 318.167 -0.156 10 10 DBCE CNC(=O)CC[S@](=O)C[C@@H](O)COc1ccc(N)cc1 722444799 MEONXQLXHCQBFM-YBTHPKLGSA-N 300.380 -0.107 10 10 DBCE CC(=O)C(=O)COC(=O)CNS(=O)(=O)c1cccs1 808503140 ZJLCOMKPUUUYDA-UHFFFAOYSA-N 305.333 -0.272 10 10 DBCE O=C(NCc1ccc(O)cc1O)c1cnn(C[C@@H](O)CO)c1 1451763971 DWHWRUJQLFDOFH-GFCCVEGCSA-N 307.306 -0.423 10 10 DBCE CNC(=O)CN1C(=O)COc2ccc(N3CCNCC3)cc21 31947287 QRTFGGOCWZFXNP-UHFFFAOYSA-N 304.350 -0.432 10 10 DBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)NCc2cnn[nH]2)c1 748415870 FISODKSTUKXEDH-UHFFFAOYSA-N 311.323 -0.188 10 10 DBCE CN1CCOC[C@@H]1CNC(=O)C(=O)NCCc1ccc(N)cc1 861777585 VESJCFWWDCZQKI-AWEZNQCLSA-N 320.393 -0.626 10 10 DBCE O=C(O)[C@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)CCF 2177557076 DGMCJNRQMLCUHY-QMMMGPOBSA-N 307.299 -0.018 10 10 DBCE CCCCN1C(=O)NC(=O)C(=CNCCN2CCOCC2)C1=O 2297057267 WCABBVMPVWSIQK-UHFFFAOYSA-N 324.381 -0.329 10 10 DBCE O=C1CCc2cc(N3CCNCC3)ccc2N1C[C@@H](O)CO 259543827 VNIQPYIQFXYJCT-CQSZACIVSA-N 305.378 -0.271 10 10 DBCE CC[C@@H](CNC(=O)C(N)=O)NC(=O)c1cc(OC)nc(OC)c1 1746193044 ICUVUJHKYIKWSF-VIFPVBQESA-N 324.337 -0.791 10 10 DBCE CC(=O)N(C(=O)C(=O)NCCCNC=O)c1ccc(N)cc1 170318812 BNBKNNCLVKLVAA-UHFFFAOYSA-N 306.322 -0.599 10 10 DBCE NS(=O)(=O)C1(CNC(=O)c2cc(O)nc(O)c2)CCC1 721535139 GHOUSBHHFSQMHY-UHFFFAOYSA-N 301.324 -0.566 10 10 DBCE O=C(NCc1c(O)cccc1O)c1cnn(C[C@H](O)CO)c1 1647270162 NFVVKVVHQOLZTO-JTQLQIEISA-N 307.306 -0.423 10 10 DBCE CN(C(=O)C(=O)N1Cc2cccc(O)c2C1)[C@H]1CCNC1=O 1119019033 SXKXUCJSMVOIPR-NSHDSACASA-N 303.318 -0.419 10 10 DBCE CN(Cc1ccccc1O)C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1 1445651120 QGAILKIPWGMHAB-JTQLQIEISA-N 312.347 -0.736 10 10 DBCE COc1cc(Cl)cc(CNCCNS(N)(=O)=O)c1O 2101345337 YJDKRTJICNCRSD-UHFFFAOYSA-N 309.775 -0.063 10 10 DBCE CN(C(CO)CO)S(=O)(=O)CCOc1ccc(N)cc1 383865246 TUPURPDNRUNAMF-UHFFFAOYSA-N 304.368 -0.738 10 10 DBCE NC[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1329504737 OJFUPPYBZITERF-NSHDSACASA-N 305.334 -0.580 10 10 DBCE Cc1ccc(O)c(CNC(=O)Cn2cc(S(N)(=O)=O)cn2)c1 1633282104 CYROKGMLQAFDNC-UHFFFAOYSA-N 324.362 -0.139 10 10 DBCE CC1(C)[C@H](O)[C@@H](O)CN1S(=O)(=O)Cc1ccc(N)cc1 2181210362 BSXXKOGJUZICSD-NWDGAFQWSA-N 300.380 -0.085 10 10 DBCE CC(=O)C(=O)COC(=O)[C@H](C(C)C)N1CCCS1(=O)=O 808529077 CVCLDJIWYYQLLM-NSHDSACASA-N 305.352 -0.252 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CC(O)(CO)C2)cc1 2171961130 YBYFCCXIRXIRGE-UHFFFAOYSA-N 302.352 -0.984 10 10 DBCE CC1(C)[C@@H](O)[C@H](O)CN1S(=O)(=O)Cc1ccc(N)cc1 2181210359 BSXXKOGJUZICSD-NEPJUHHUSA-N 300.380 -0.085 10 10 DBCE Cn1c(O)nc(Sc2ncc(C(=N)NO)s2)nc1=O 2278779603 LQTGHMCGWWRBPF-UHFFFAOYSA-N 300.325 -0.207 10 10 DBCE CNC(=O)CC[S@](=O)C[C@H](O)COc1ccc(N)cc1 722444796 MEONXQLXHCQBFM-GIPWTMENSA-N 300.380 -0.107 10 10 DBCE O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](CO)CN1CCOCC1 847142810 ZMOVXSSUZPCUQW-OHVSUOQFSA-N 322.361 -0.080 10 10 DBCE O=C(/C=C/c1ccc(O)c(O)c1)NC[C@H](O)Cn1ccnn1 1626064000 OCVNYRFLBQQDMD-FWEMWIAWSA-N 304.306 -0.120 10 10 DBCE COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Cc1ccc(O)c(O)c1 1441244079 DWXDCMYFONWPHS-SNVBAGLBSA-N 322.317 -0.470 10 10 DBCE CO[C@]1(C(=O)NCc2ccc(O)cc2O)CCS(=O)(=O)C1 1626850430 VMVFHHUSAIISAI-CYBMUJFWSA-N 315.347 -0.082 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NN2CCNCC2)cc1 2191698329 PALCTDBDCVXUTH-UHFFFAOYSA-N 300.384 -0.613 10 10 DBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NC[C@H](C)N)C2)cc1 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COc1ccc(N2CCN(C(=O)[C@@H]3COCC(=O)N3)CC2)cc1 74722903 AEIDMJKACPNEJM-AWEZNQCLSA-N 319.361 -0.141 10 10 DBCE NCCN(CCO)S(=O)(=O)CCOc1ccc(N)cc1 2191776722 QJOYNZOJWNGHAW-UHFFFAOYSA-N 303.384 -0.770 10 10 DBCE C[C@@]1(O)CN(S(=O)(=O)Cc2ccc(N)cc2)CC[C@@H]1O 2201496304 BDLBVHMFQUSLOA-QWHCGFSZSA-N 300.380 -0.084 10 10 DBCE O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNN1CCOCC1 2296103221 WQYIYGSVXSLEBK-UHFFFAOYSA-N 320.305 -0.421 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NCCn2ccnn2)cc1 126087270 FTDWNHYPMJGZAF-UHFFFAOYSA-N 311.367 -0.141 10 10 DBCE COc1ccc(N2CCN(C(=O)CCNC(=O)CO)CC2)cc1 905105263 VZLPWNSSVCZYHT-UHFFFAOYSA-N 321.377 -0.158 10 10 DBCE CN(C)S(=O)(=O)NCCNC(=O)Cc1ccc(O)c(O)c1 1568741733 GGVAKYQAELIALU-UHFFFAOYSA-N 317.367 -0.848 10 10 DBCE O=C(NCc1ccccc1O)NCc1nnc2n1CCNC2=O 1683737631 HWUDLHUWHWJUKQ-UHFFFAOYSA-N 316.321 -0.274 10 10 DBCE CNC(=O)CN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1137048494 VCDVQDAHCPZZRX-UHFFFAOYSA-N 307.350 -0.470 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NC[C@@]12COCCN1C(=O)OC2 1302640065 DGHWZXKOHJAGRF-HNNXBMFYSA-N 322.317 -0.022 10 10 DBCE O=C(NCCNS(=O)(=O)C1CC1)c1cccc(O)c1O 2158554574 YXWOSFQRPVPFJZ-UHFFFAOYSA-N 300.336 -0.091 10 10 DBCE C[C@H](NC(=O)Cn1cnnn1)C(=O)N1Cc2cccc(O)c2C1 1643173629 ODWAXJLHAULCEG-VIFPVBQESA-N 316.321 -0.574 10 10 DBCE CSc1ncc(CNC(=O)[C@@H]2NCC[C@H](O)[C@@H]2O)s1 2269096578 VRQVIKPVNIYJKW-YIZRAAEISA-N 303.409 -0.435 10 10 DBCE CS(=O)(=O)N1CC[C@H](NCc2ccc(O)c(O)c2O)C1 400189149 KXFDXZYREGNJRU-VIFPVBQESA-N 302.352 -0.073 10 10 DBCE CS(=O)(=O)CCS(=O)(=O)NCCOc1ccc(N)cc1 63142091 SQNCOMGNQFFSKK-UHFFFAOYSA-N 322.408 -0.388 10 10 DBCE CC(=O)C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F 808494911 FHVFOEUGSGWYDK-UHFFFAOYSA-N 303.267 -0.212 10 10 DBCE CC[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1O)C(N)=O 292849389 NRTDITRNVKEARQ-SECBINFHSA-N 315.351 -0.243 10 10 DBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)NCc1ccccc1O 1630363652 WTCWGXFPEZJTGO-SECBINFHSA-N 304.310 -0.800 10 10 DBCE NS(=O)(=O)[C@H]1CCN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188876170 YGGNDFORGVHMMW-ZETCQYMHSA-N 302.308 -0.694 10 10 DBCE COc1ccc(N2CC[C@H](NC(=O)[C@@H](CO)NC(N)=O)C2)cc1 855234348 XSQVRABLLYIGIM-GXFFZTMASA-N 322.365 -0.581 10 10 DBCE NC(=O)CN(Cc1ccc(N)cc1)S(=O)(=O)c1c[nH]cn1 70415274 MDCWXNVFIIDZMP-UHFFFAOYSA-N 309.351 -0.332 10 10 DBCE OCc1cn(C[C@@H]2OC[C@H](O)[C@H]2NCc2ccccc2O)nn1 1615737653 OSKRLYDPOOPUEB-SOUVJXGZSA-N 320.349 -0.606 10 10 DBCE COC(=O)Cn1nnnc1Sc1ncc(C(N)=O)s1 2225540768 SIRVTRSXNRBNGK-UHFFFAOYSA-N 300.325 -0.447 10 10 DBCE CN(C)S(=O)(=O)N1CC(NC(=O)c2cccc(O)c2O)C1 863544148 MJQOZIXVKKDEBD-UHFFFAOYSA-N 315.351 -0.682 10 10 DBCE NC(=O)CN1CCCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1616455020 OJSZUAUJGNFTMT-UHFFFAOYSA-N 307.350 -0.340 10 10 DBCE [N-]=[N+]=NCCCCNC(=O)[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)O 2234167687 XAAFHXIDYKGGPA-SFYZADRCSA-N 304.328 -0.062 10 10 DBCE CC(=O)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)c[nH]1 808502922 WLFLCJDWRCERNR-UHFFFAOYSA-N 302.308 -0.420 10 10 DBCE C[C@H]1CN(C)C(=O)CN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1329810399 KWJXENGDFIQSGC-JTQLQIEISA-N 317.345 -0.077 10 10 DBCE C[C@@](Cn1cccn1)(NC(=O)c1cccc(O)c1O)C(N)=O 1457043450 RGZHKBMIALXCLS-AWEZNQCLSA-N 304.306 -0.032 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCS(=O)(=O)CC2)cc1 36160224 XKSBGGHQDDJHQT-UHFFFAOYSA-N 304.393 -0.171 10 10 DBCE O=S1(=O)C[C@@H](O)[C@H](Oc2ccc(N3CCNCC3)cc2)C1 148429057 ASLWVCJDEMDYPH-ZIAGYGMSSA-N 312.391 -0.367 10 10 DBCE CC(=O)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)cn1C 808534605 PBQCNUNTXUHPJI-UHFFFAOYSA-N 316.335 -0.410 10 10 DBCE NC(=O)CN1CCC(C(=O)NCc2ccc(O)cc2O)CC1 91594950 UKOFYZQHOPEHNU-UHFFFAOYSA-N 307.350 -0.089 10 10 DBCE NCc1ccc(N(CC(N)=O)CC(N)=O)cc1Br 228151815 CZDFUOOEZFPVLN-UHFFFAOYSA-N 315.171 -0.315 10 10 DBCE COCC(=O)NC[C@@H](C)NC(=O)c1cc(OC)nc(OC)c1 1354210512 BKPXDNWPMKWGJE-SECBINFHSA-N 311.338 -0.020 10 10 DBCE COc1ccc(N2CCN(C(=O)Cn3cn[nH]c3=O)CC2)cc1 122352308 XXCYAVYBCZWSTH-UHFFFAOYSA-N 317.349 -0.071 10 10 DBCE CN(C(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccnn1C 1538208168 CSXAFLPXRMYKMU-UHFFFAOYSA-N 321.362 -0.120 10 10 DBCE CN(C)c1ccc(CNC(=O)C(=O)N[C@H]2CCNC2=O)cc1F 827574906 INVVBMFKZYTLLV-NSHDSACASA-N 322.340 -0.487 10 10 DBCE CN1NN=C2C1=NCC[C@@H]2C(=O)NCCc1ccc(O)c(O)c1 830531264 GQPLICXONSHLJE-JTQLQIEISA-N 317.349 -0.019 10 10 DBCE O=C(Cn1ncn2nccc2c1=O)NCc1cc(O)ccc1O 1593873564 RRSMITXGLNTVDU-UHFFFAOYSA-N 315.289 -0.381 10 10 DBCE C[C@@H](CC(N)=O)NS(=O)(=O)CCOc1ccc(N)cc1 136075905 IDLIWSKCCLLGDC-VIFPVBQESA-N 301.368 -0.169 10 10 DBCE Cn1nnnc1CCN1C(=O)CN(Cc2ccccc2O)C1=O 819170765 ONMPMXXSLNWTDS-UHFFFAOYSA-N 316.321 -0.077 10 10 DBCE CO[C@]1(C(=O)NCc2cc(O)ccc2O)CCS(=O)(=O)C1 1303225183 ARVSHFKFVKJOFG-CYBMUJFWSA-N 315.347 -0.082 10 10 DBCE CCN(CCN=[N+]=[N-])C(=O)[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)O 2362981620 QGZDTICRWWMUFJ-SFYZADRCSA-N 304.328 -0.109 10 10 DBCE CC(=O)C(=O)COC(=O)[C@H]1CCC(=O)N(c2cnn(C)c2)C1 909608684 PGCJIEYLEQXNHI-JTQLQIEISA-N 307.306 -0.136 10 10 DBCE C[C@@]1(C(=O)O)N[C@@H](c2ccc(O)cc2O)[C@H]2C(=O)NC(=O)[C@@H]21 100133775 RGJVZKZVBZRDRG-AEISUSGSSA-N 306.274 -0.526 10 10 DBCE O=S1(=O)CCN(CCNCc2ccc(O)c(O)c2)CC1 2184633756 JDOGIUBSADTJNU-UHFFFAOYSA-N 300.380 -0.082 10 10 DBCE CS(=O)(=O)Nc1ccc(NS(=O)(=O)N2CC(N)C2)cc1 2159027682 VKCZRGGTBFMVTI-UHFFFAOYSA-N 320.396 -0.642 10 10 DBCE O=C(c1cc(O)c(O)c(O)c1)N1CCS(=O)(=O)CCO1 2188923833 OALVXWXJZXRJFT-UHFFFAOYSA-N 303.292 -0.394 10 10 DBCE CSc1ncc(CNC(=O)[C@@H]2CN(C)C(=O)CN2)s1 2269193239 KLPDLLYHKOXHOU-QMMMGPOBSA-N 300.409 -0.089 10 10 DBCE CS(=O)(=O)Nc1ccc(NS(=O)(=O)CC(=O)O)cc1 36983673 PUOBGECNDCEGNC-UHFFFAOYSA-N 308.337 -0.116 10 10 DBCE CS(=O)(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1 169902610 RLRVOSZPNFPINI-UHFFFAOYSA-N 316.335 -0.479 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 20561261 PZRNBTXDZCEAOE-NSHDSACASA-N 304.393 -0.125 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CC[C@@H](O)[C@@H](CO)C2)cc1 396832649 TUMHBJLWOIHTRV-DGCLKSJQSA-N 300.380 -0.226 10 10 DBCE NC(=O)C[C@@H]1CN(C(=O)C(=O)Nc2ccc(N)cc2)CCO1 1330002225 BLPRRCKEXGVTRN-LLVKDONJSA-N 306.322 -0.690 10 10 DBCE Cc1ccc(C(=O)NCc2nnc3n2CCNC3=O)c(O)c1O 1589424760 VUZMJPFKOMBKKZ-UHFFFAOYSA-N 317.305 -0.329 10 10 DBCE O=C(NC[C@@]12COCCN1C(=O)COC2)c1cccc(O)c1O 1643778332 NCFMKZTYFDRQED-HNNXBMFYSA-N 322.317 -0.545 10 10 DBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC(CO)C2)c1 1320679834 XTCYHIHQKGGBBI-UHFFFAOYSA-N 300.336 -0.172 10 10 DBCE NS(=O)(=O)C1(CNC(=O)Cc2ccc(O)c(O)c2)CCC1 1455852292 ANNZDUOWBFKQGH-UHFFFAOYSA-N 314.363 -0.032 10 10 DBCE C[C@@H](Oc1ccc(N)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)O 1860082612 OZAOCNYXHQSFBK-LDYMZIIASA-N 309.322 -0.129 10 10 DBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1c(O)cccc1O 1178910494 FLJRAPZJVQHHMM-UHFFFAOYSA-N 317.367 -0.548 10 10 DBCE C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CN1CC(=O)NC1=O 753645609 WQCSVVMJBZDUOD-QMMMGPOBSA-N 307.306 -0.303 10 10 DBCE CNCCNC(=O)C(=O)N[C@@H]1CCN(c2ccc(OC)cc2)C1 851687967 MXJDTYBGCIBLJF-GFCCVEGCSA-N 320.393 -0.274 10 10 DBCE CN(C)c1ccc(CNC(=O)CN2C[C@@H](O)[C@@H](CO)C2)cc1 1643372022 UADVKOCSNBUELJ-UKRRQHHQSA-N 307.394 -0.346 10 10 DBCE CN(CC(=O)O)S(=O)(=O)NCCOc1ccc(N)cc1 2162467288 HIBLHBLKGILLPN-UHFFFAOYSA-N 303.340 -0.502 10 10 DBCE O=C(NCc1cccc(O)c1O)c1cnn(C[C@@H](O)CO)c1 1651176010 WRUKGVSXTAPAOI-LLVKDONJSA-N 307.306 -0.423 10 10 DBCE NC(=O)C[C@H]1CN(Cc2cc3c(cc2O)OC[C@H]3O)CCO1 863326386 NBLROSPKUFDABG-GXFFZTMASA-N 308.334 -0.106 10 10 DBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCC(N)=O 1611049512 NGCSJDQKHFMQTO-JTQLQIEISA-N 324.333 -0.046 10 10 DBCE Cn1c(=O)ccn(CC(=O)NCc2c(O)cccc2O)c1=O 1304049656 BYLMUZLTKPRLOI-UHFFFAOYSA-N 305.290 -0.725 10 10 DBCE CCOC(=O)[C@H](CC(N)=O)NC(=O)c1cc(O)c(O)c(O)c1 1865876169 VMSNZKXTNGDFBC-ZETCQYMHSA-N 312.278 -0.660 10 10 DBCE OCc1ccc(N2C[C@H](O)[C@H](O)[C@H]2CO)c(Br)c1 2080924703 DIVKXGRXAZWPTD-GRYCIOLGSA-N 318.167 -0.156 10 10 DBCE COC(=O)CS(=O)(=O)C[C@@H](O)COc1ccc(N)cc1 722435640 XNQWUXHAUKQQJQ-JTQLQIEISA-N 303.336 -0.404 10 10 DBCE C[C@@H](CS(N)(=O)=O)NS(=O)(=O)Cc1ccc(N)cc1 2096626679 BRPDPVAGMUVAJB-QMMMGPOBSA-N 307.397 -0.635 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CCOC[C@@H]2CO)cc1 167927164 ZGYNMLLFGUVABF-LBPRGKRZSA-N 316.379 -0.330 10 10 DBCE CC(=O)C(=O)Cn1cc(I)c(O)nc1=O 1327236834 OXDTVFKLTLHYIP-UHFFFAOYSA-N 322.058 -0.288 10 10 DBCE NCc1ccc(N2C[C@@H](O)[C@@H](O)[C@@H]2CO)cc1Br 2311714754 GZYXJZUIUJTSDV-TUAOUCFPSA-N 317.183 -0.190 10 10 DBCE CC(=O)NCCCNC(=O)CCN1C(=O)CSC1=S 1865766308 VORWOHDMVIJACY-UHFFFAOYSA-N 303.409 -0.121 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NN2CCOCC2)cc1 214790213 SBCUANXTPQYTGM-UHFFFAOYSA-N 301.368 -0.186 10 10 DBCE CN(CCOCCN)C(=O)C(=O)N1Cc2cccc(O)c2C1 1329505410 WUQNFDIHUUYFNM-UHFFFAOYSA-N 307.350 -0.332 10 10 DBCE CCS(=O)(=O)N(C)CC(=O)NCc1cc(O)ccc1O 1593873180 KSDBKNHXVMMRCM-UHFFFAOYSA-N 302.352 -0.005 10 10 DBCE O=C(CO)NCCC(=O)NCc1ccc(N2CCOCC2)cc1 906384151 HSDQVNUMMJRUIP-UHFFFAOYSA-N 321.377 -0.362 10 10 DBCE NS(=O)(=O)C[C@@H]1CCN(C(=O)c2c(F)ccc(O)c2O)C1 1306903248 VKVHBDIUFZRREY-SSDOTTSWSA-N 318.326 -0.013 10 10 DBCE CS(=O)(=O)N1CC(C(=O)NCc2ccc(O)c(O)c2)C1 1635958856 BATKWXCZKBESMR-UHFFFAOYSA-N 300.336 -0.395 10 10 DBCE CS(=O)(=O)N1CC(CNCc2ccc(O)c(O)c2O)C1 2233057335 RWNIOWYOXTYYST-UHFFFAOYSA-N 302.352 -0.216 10 10 DBCE NC(=O)CN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1=O 1468880916 INTFZVRAMPSWJR-DUXPYHPUSA-N 319.317 -0.733 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)cc1 236373797 XZPFLIYVKFMKFP-VXGBXAGGSA-N 302.352 -0.985 10 10 DBCE Nc1ccc(CCNS(=O)(=O)C2CS(=O)(=O)C2)cc1 1917995716 KAWFTIBFBYZCHZ-UHFFFAOYSA-N 304.393 -0.472 10 10 DBCE NS(=O)(=O)C[C@@H]1CCN(C(=O)c2ccc(O)c(O)c2)C1 2144387917 VNWGJZALRMEDEY-MRVPVSSYSA-N 300.336 -0.152 10 10 DBCE Nc1cc(NS(=O)(=O)N2CCS(=O)(=O)CC2)ccc1O 2236142612 MRJJHLKEHHXQFW-UHFFFAOYSA-N 321.380 -0.639 10 10 DBCE O=C(NCc1c(O)cccc1O)C1(n2cnnn2)CCOCC1 1635847345 MBFWREPALFYRMH-UHFFFAOYSA-N 319.321 -0.094 10 10 DBCE Cn1cc(CNC(=O)Cc2ccc(O)c(O)c2)c(O)nc1=O 1636261521 BSTGMLZNHVMFEO-UHFFFAOYSA-N 305.290 -0.244 10 10 DBCE COc1ccc(-n2nnnc2CNC[C@H](O)CNC(C)=O)cc1 1699036714 NWIRSGAZHGCGCV-LBPRGKRZSA-N 320.353 -0.743 10 10 DBCE COc1ccc(CNC(=O)NCCc2nnnn2C)c(O)c1 793026703 JBFPJRQWEDOCFR-UHFFFAOYSA-N 306.326 -0.034 10 10 DBCE CN1CC[C@@H](C(=O)NCCc2ccc(O)c(O)c2)S1(=O)=O 843832041 KFZYSASZIZEATP-LBPRGKRZSA-N 314.363 -0.210 10 10 DBCE CS(=O)(=O)NC1CN(C(=O)c2cc(O)c(O)c(O)c2)C1 1148583980 JNIMNJSRPYTMOK-UHFFFAOYSA-N 302.308 -0.823 10 10 DBCE CN1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)[C@@H](CN)C1 1329946923 UAYPZRMPHYGEHV-LBPRGKRZSA-N 318.377 -0.664 10 10 DBCE COC1(C(=O)NCCc2ccc(O)c(O)c2)CS(=O)(=O)C1 1445940902 WYYUAPZGXFDYKM-UHFFFAOYSA-N 315.347 -0.430 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCCC2(CO)CO)cc1 2146079078 QVZJYINAXASIRX-UHFFFAOYSA-N 300.380 -0.082 10 10 DBCE NCCN(CCN)S(=O)(=O)CCOc1ccc(N)cc1 2191777633 ABMKZQMZLFFFHY-UHFFFAOYSA-N 302.400 -0.803 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCC[C@@](O)(CO)C2)cc1 313682925 KNKXJUPCYDGWFX-ZDUSSCGKSA-N 300.380 -0.082 10 10 DBCE CCS(=O)(=O)NCCNC(=O)Cc1ccc(O)c(O)c1 1584178496 MTRTVKIMXZSVII-UHFFFAOYSA-N 302.352 -0.304 10 10 DBCE O=[N+]([O-])c1cc(NS(=O)(=O)N2CCNCC2)ccc1O 2236166949 CDYLYLBGTGASPT-UHFFFAOYSA-N 302.312 -0.138 10 10 DBCE CC(=O)C(=O)COC(=O)CCn1nnc2ccccc2c1=O 808498393 QZYVBSCSKAFGMT-UHFFFAOYSA-N 303.274 -0.117 10 10 DBCE COC(=O)[C@H](Cn1cncn1)NC(=O)c1ccc(C)c(O)c1O 1456397221 OZMWGLYRCIBYSR-JTQLQIEISA-N 320.305 -0.031 10 10 DBCE CN(CCCN=[N+]=[N-])S(=O)(=O)N1CCS(=O)(=O)CC1 2107389430 HJNAZMJHVAYGAA-UHFFFAOYSA-N 311.389 -0.406 10 10 DBCE NCCc1nc(=NS(=O)(=O)Cc2ccc(N)cc2)s[nH]1 2238239060 FLCUCQQKYVJOML-UHFFFAOYSA-N 313.408 -0.015 10 10 DBCE Cc1ccc(N2C(=O)NC(=O)C(=CN=c3nn[nH][nH]3)C2=O)cc1 2297512574 UOWBYBCCUXTEGK-UHFFFAOYSA-N 313.277 -0.491 10 10 DBCE CCNC(=O)C[S@](=O)C[C@@H](O)COc1ccc(N)cc1 722442620 LZJQIHHZROZDHM-PRWKNARSSA-N 300.380 -0.107 10 10 DBCE C[C@H](NC(=O)[C@@H](C)NC(=O)Cn1cnnn1)c1ccccc1O 1635803861 LXRRSGQNBANPLR-VHSXEESVSA-N 318.337 -0.239 10 10 DBCE COC[C@@H](O)CN(C)S(=O)(=O)CCOc1ccc(N)cc1 70490788 DIQNJMBSBABZLZ-LBPRGKRZSA-N 318.395 -0.084 10 10 DBCE COc1cc(Cl)cc(CN[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)c1O 2165117344 AJODGPLFLXFLMF-PSJXJDHFSA-N 303.742 -0.001 10 10 DBCE CS(=O)(=O)NC1CN(c2ccc(CO)c([N+](=O)[O-])c2)C1 2188574279 QOUNOSIOLQNYIL-UHFFFAOYSA-N 301.324 -0.175 10 10 DBCE CN(C)S(=O)(=O)NCC(=O)N1CCC[C@H](CN=[N+]=[N-])C1 1912196529 WAXKQPIFZFAIRY-SECBINFHSA-N 304.376 -0.069 10 10 DBCE CS(=O)(=O)[C@@H]1COC[C@@H]1NCc1ccc(O)c(O)c1O 2207473911 NCBIRCNLISXLFE-WCBMZHEXSA-N 303.336 -0.295 10 10 DBCE C[C@@H](NC(=O)C(=O)N[C@H]1CCNC1=O)c1ccc(N(C)C)cc1 1330970936 YGOKVXXQWAVMPM-MFKMUULPSA-N 318.377 -0.066 10 10 DBCE CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCCCN=[N+]=[N-] 504214259 CNQOXOXHLJUCIJ-CSYMLDBXSA-N 318.330 -0.963 10 10 DBCE CCNC(=O)C[S@@](=O)C[C@H](O)COc1ccc(N)cc1 722442617 LZJQIHHZROZDHM-GIPWTMENSA-N 300.380 -0.107 10 10 DBCE CN(C)c1ccc(CNC(=O)C(=O)N2CCNC(=O)CC2)cc1 1116996794 WWKSHWNMWKORER-UHFFFAOYSA-N 318.377 -0.283 10 10 DBCE Cn1nncc1C1(O)CN(C(=O)/C=C/c2ccc(O)c(O)c2)C1 1636585749 YGJJRKQOTJJYOT-HWKANZROSA-N 316.317 -0.031 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1 2149208696 XLGHIEFQWSRUQG-VXGBXAGGSA-N 304.343 -0.008 10 10 DBCE O=C1CO[C@@H]2CCN(C(=O)Cc3ccc(O)c(O)c3)C[C@H]2N1 1556920158 FNKKMDIZCQWECY-ZWNOBZJWSA-N 306.318 -0.244 10 10 DBCE C[C@H](CNC(=O)/C=C\c1ccc(O)c(O)c1)S(N)(=O)=O 782038488 QOTXPMCULIJJMJ-QIUOEGRZSA-N 300.336 -0.096 10 10 DBCE CS(=O)(=O)C[C@@H](O)CNC(=O)/C=C\c1ccc(O)c(O)c1 1304257129 GHGMQMNWMYKMRK-ATPLWMGHSA-N 315.347 -0.367 10 10 DBCE CS(=O)(=O)C[C@@H](O)CNC(=O)Cc1ccc(O)c(O)c1 1472186002 QSPBVTORONKMJO-VIFPVBQESA-N 303.336 -0.838 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1 2232556625 PSKVWQGGSHYKSO-JHJVBQTASA-N 300.380 -0.038 10 10 DBCE O=C(NCC12COCCN1CCOC2)c1cccc(O)c1O 913299026 FFZGAHPKAVPCEI-UHFFFAOYSA-N 308.334 -0.071 10 10 DBCE C[C@@H](N)[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1351982366 CGKIPAXQHHFRQI-QMTHXVAHSA-N 319.361 -0.191 10 10 DBCE [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=N)nc2O)C(F)(F)[C@H]1O 1614606479 UXJYMPRXLVIVCK-SHYZEUOFSA-N 304.213 -0.408 10 10 DBCE O=S(=O)(NCCNCc1ccc(O)c(O)c1O)C1CC1 2158520511 NHIGJWRQVJFUDK-UHFFFAOYSA-N 302.352 -0.025 10 10 DBCE C[C@@](N)(CO)CNS(=O)(=O)CCOc1ccc(N)cc1 2191641680 DNSANVOFUNQHIB-LBPRGKRZSA-N 303.384 -0.723 10 10 DBCE CNC(=O)CCN(C)C(=O)C(=O)N1Cc2cccc(O)c2C1 1331961759 ZOBIURVHQCZIJW-UHFFFAOYSA-N 305.334 -0.171 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2CCO[C@H](CO)C2)cc1 166960756 WQPHXHUXDZSIKF-ZDUSSCGKSA-N 316.379 -0.330 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NCC[C@H](O)CO)cc1 2182259324 MTBNNLIPAUYKIX-NSHDSACASA-N 304.368 -0.690 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CC[C@@H](O)[C@H](O)CC2)cc1 2284570206 KCWYIFWNZCFCNJ-CHWSQXEVSA-N 300.380 -0.084 10 10 DBCE N[C@@H](Cc1cc(O)c(O)c(SC[C@H](N)C(=O)O)c1)C(=O)O 5783970 SXISMOAILJWTID-BQBZGAKWSA-N 316.335 -0.444 10 10 DBCE in-vitro C[C@@](O)(CO)CNS(=O)(=O)CCOc1ccc(N)cc1 90285664 WDJHTDFRCFEGTJ-LBPRGKRZSA-N 304.368 -0.690 10 10 DBCE CC(=O)N1CCN(c2ccc(CNC(=O)CC(N)=O)cc2)CC1 787322329 PAZFZGDYQBWTTN-UHFFFAOYSA-N 318.377 -0.153 10 10 DBCE Nc1ccc(OCCNS(=O)(=O)C2CS(=O)(=O)C2)cc1 1918016026 ZKOGRCQMYORTAH-UHFFFAOYSA-N 320.392 -0.636 10 10 DBCE CSc1ncc(CNC(=O)[C@@]2(N)CCS(=O)(=O)C2)s1 2269092052 DAICLSHXZFFKRP-SNVBAGLBSA-N 321.449 -0.003 10 10 DBCE Nc1ccc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 38599796 VNOKYKUWHBAQKG-MOLYVOAJSA-N 301.364 -0.698 10 10 DBCE in-vitro COC(=O)[C@@H]1COCCN1S(=O)(=O)Cc1ccc(N)cc1 163402409 UMJMTZZEWIODOW-LBPRGKRZSA-N 314.363 -0.028 10 10 DBCE COCC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1 169824438 GHVUCBUOEWZWLZ-UHFFFAOYSA-N 310.306 -0.266 10 10 DBCE C[C@@H](O)[C@@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 1168765154 LDEHGJLHTWHSOX-HQJQHLMTSA-N 318.351 -0.765 10 10 DBCE NS(=O)(=O)NC1CCN(C(=O)c2cc(O)cs2)CC1 1329567510 JYQAJQKRRHPWAY-UHFFFAOYSA-N 305.381 -0.149 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)N2CCC[C@H]2CO)c1 2161836734 UQEJPMMVFQCTAA-NSHDSACASA-N 301.368 -0.235 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)N2CCC[C@@H]2CO)c1 2161841549 UQEJPMMVFQCTAA-LLVKDONJSA-N 301.368 -0.235 10 10 DBCE CCOc1cccc(CN2CCN(CC(N)=O)C(=O)C2)c1O 839168524 BSUFPZICYLSKQK-UHFFFAOYSA-N 307.350 -0.080 10 10 DBCE O=S1(=O)CC[C@@H](CNCc2cc3c(cc2O)OCO3)N1 1967797585 PNSWFNUCRNULFG-VIFPVBQESA-N 300.336 -0.098 10 10 DBCE Cn1cc(/C=C/C(=O)N2CCn3nccc32)c(=O)n(C)c1=O 367508009 QSUGWDCOSYXHNK-ONEGZZNKSA-N 301.306 -0.660 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)N2CCC[C@@H]2CO)c1 2161845389 UQEJPMMVFQCTAA-LLVKDONJSA-N 301.368 -0.235 10 10 DBCE Cc1ccc(O)c(CNCC(=O)N2CCN(CCO)CC2)c1 1857868015 NEQFLNSVIJUFCS-UHFFFAOYSA-N 307.394 -0.073 10 10 DBCE CS(=O)(=O)NC1CN(c2ccc([N+](=O)[O-])c(CO)c2)C1 703016473 SJPXGGBAROZRPN-UHFFFAOYSA-N 301.324 -0.175 10 10 DBCE CC(=O)N[C@@H](C)CNC(=O)CCN1C(=O)CSC1=S 1865766345 WTBYLIOXOIGCFX-ZETCQYMHSA-N 303.409 -0.122 10 10 DBCE Cn1cc(S(N)(=O)=O)c(NC(=O)c2cccc(O)c2O)n1 126756503 KGUNOFVXBOIUCL-UHFFFAOYSA-N 312.307 -0.269 10 10 DBCE CN1CCN(C)[C@@H](CNS(=O)(=O)Cc2ccc(N)cc2)C1 225315765 VAQMSUGWUIQQGD-AWEZNQCLSA-N 312.439 -0.066 10 10 DBCE CNS(=O)(=O)Nc1ccc(NS(=O)(=O)N2CCC2)cc1 795360902 CZFWQIIOPCQRMX-UHFFFAOYSA-N 320.396 -0.075 10 10 DBCE NC[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1329504736 OJFUPPYBZITERF-LLVKDONJSA-N 305.334 -0.580 10 10 DBCE O=C(/C=C\c1ccc(O)c(O)c1)NC[C@@H](O)Cn1ccnn1 1626063990 OCVNYRFLBQQDMD-CJHWANRJSA-N 304.306 -0.120 10 10 DBCE [N-]=[N+]=NCCCN[C@@]1(C(N)=O)C[C@@H]2CS(=O)(=O)C[C@@H]2C1 2161136307 SPMMKFXMYAQREX-JZYVYDRUSA-N 301.372 -0.045 10 10 DBCE Nc1ccc(CS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 38599790 VNOKYKUWHBAQKG-NWBUJAPZSA-N 301.364 -0.698 10 10 DBCE in-vitro O=C(NCc1cc(O)ccc1O)c1cnn(C[C@@H](O)CO)c1 1471661271 LUIOCMFYLGVVHH-GFCCVEGCSA-N 307.306 -0.423 10 10 DBCE C[C@@H](O)C(=O)N1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1447194555 FJXVPOVHVJLTCU-SNVBAGLBSA-N 308.334 -0.308 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@H](O)[C@H](O)[C@H]2CF)cc1 2205602956 VIHQLAJLYRYFEI-GRYCIOLGSA-N 304.343 -0.526 10 10 DBCE CNC(=O)NC[C@H]1COCCN1C(=O)c1cccc(O)c1O 1152782899 PLTBWNLRJPRJJN-VIFPVBQESA-N 309.322 -0.132 10 10 DBCE CN(C)c1nc(N)nc(C(=O)NCc2cc(O)ccc2O)n1 1651225834 ZYXZBIGWFMDMBX-UHFFFAOYSA-N 304.310 -0.139 10 10 DBCE CC(=O)N[C@@H](C)CNC(=O)c1nnn(-c2ccc(N)cc2)n1 1857879207 YXSQPJDSNSTYGP-QMMMGPOBSA-N 303.326 -0.501 10 10 DBCE CNC(=O)CCNS(=O)(=O)CCOc1ccc(N)cc1 70490808 QVOMCUFKEODFMD-UHFFFAOYSA-N 301.368 -0.297 10 10 DBCE CO[C@@]1(C(=O)NCc2cccc(O)c2O)CCS(=O)(=O)C1 1633515632 JHAUFNNREPMRJU-ZDUSSCGKSA-N 315.347 -0.082 10 10 DBCE O=C1NC(=O)C2(CN(C(=O)/C=C/c3ccc(O)c(O)c3)C2)N1 1653710523 JVKPHBPGZAUMOX-DUXPYHPUSA-N 303.274 -0.469 10 10 DBCE CO[C@@]1(C(=O)NCc2ccc(O)c(O)c2)CCS(=O)(=O)C1 1150376744 CDEGHDGKJIPDCS-ZDUSSCGKSA-N 315.347 -0.082 10 10 DBCE O=C(C(=O)N1C[C@@H]2CNC[C@@H]2C1)N1Cc2cccc(O)c2C1 1329944725 BCFYJXFPWPUIMP-TXEJJXNPSA-N 301.346 -0.088 10 10 DBCE COC[C@@H]1C[C@@H](O)CN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1335623169 QUFZZUJXVIZPFM-NWDGAFQWSA-N 320.345 -0.157 10 10 DBCE CN(CCNC(=O)c1cc(O)c(O)c(O)c1)S(C)(=O)=O 2188875126 OACFXJQVVOXAQI-UHFFFAOYSA-N 304.324 -0.575 10 10 DBCE Nc1ccc(CS[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 65734180 VNOKYKUWHBAQKG-QNWJLWSRSA-N 301.364 -0.698 10 10 DBCE in-vitro CN1CCN(C)[C@H](CNS(=O)(=O)Cc2ccc(N)cc2)C1 68800445 VAQMSUGWUIQQGD-CQSZACIVSA-N 312.439 -0.066 10 10 DBCE C[C@]1(C(=O)O)N[C@@H](c2ccc(O)cc2O)[C@H]2C(=O)NC(=O)[C@@H]21 100133780 RGJVZKZVBZRDRG-JIXVBMEVSA-N 306.274 -0.526 10 10 DBCE CS(=O)(=O)NCCNC(=O)CCOc1ccc(N)cc1 40304081 KNCSMJXXQGORKT-UHFFFAOYSA-N 301.368 -0.297 10 10 DBCE CN(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1ccn(C)n1 274728278 CGHJGKTUTFKUGD-AATRIKPKSA-N 303.322 -0.506 10 10 DBCE NS(=O)(=O)CCCCNC(=O)Cc1ccc(O)c(O)c1 1637778240 PSJPOFQEDKGVHO-UHFFFAOYSA-N 302.352 -0.175 10 10 DBCE CS(=O)(=O)CS(=O)(=O)Nc1ccc(O)c(C(=O)O)c1 129963382 LVCNMRLLZVJSQN-UHFFFAOYSA-N 309.321 -0.166 10 10 DBCE CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H]1CO1 254763305 ZAGBBAZLBVIKEV-ZETCQYMHSA-N 307.314 -0.607 10 10 DBCE CCOC(=O)Cc1nc2cc(S(C)(=O)=O)ccc2[n+](=O)[nH]1 1088735339 JHYIGJZUBPSKGT-UHFFFAOYSA-N 312.327 -0.014 10 10 DBCE CCN(C(=O)C(=O)N1Cc2cccc(O)c2C1)[C@@H]1CCNC1=O 1261866092 UZTXTZNEUNZLFU-GFCCVEGCSA-N 317.345 -0.029 10 10 DBCE CCS(=O)(=O)N(C)CC(=O)NCc1c(O)cccc1O 1652625767 LQXRJSPOGBSEKM-UHFFFAOYSA-N 302.352 -0.005 10 10 DBCE N[C@H](CS(=O)(=O)Nc1ccc(O)cc1[N+](=O)[O-])C(=O)O 2286030914 HPNVRYWAJVXTPX-ZCFIWIBFSA-N 305.268 -0.546 10 10 DBCE O=C(/C=C\c1ccc(O)c(O)c1)N[C@@H](CO)CN1CCOCC1 847142811 ZMOVXSSUZPCUQW-QDOCKXBDSA-N 322.361 -0.080 10 10 DBCE CN(C)C(=O)Cn1cc(C(=O)NCc2ccc(O)cc2O)nn1 1630301678 GLXMZHUZAPLHSY-UHFFFAOYSA-N 319.321 -0.293 10 10 DBCE Nc1ccc(CNS(=O)(=O)N2CCS(=O)(=O)CC2)cc1 2163648620 DGFAJZUEMLGOTQ-UHFFFAOYSA-N 319.408 -0.666 10 10 DBCE CS(=O)(=O)[C@@H]1CNC[C@H]1NC(=O)c1cccc(O)c1O 2192654174 BHZSKSGCEAWFCA-PSASIEDQSA-N 300.336 -0.787 10 10 DBCE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCS(=O)(=O)CC1 40461736 HUUQEFAVTXEJJI-JTQLQIEISA-N 314.363 -0.775 10 10 DBCE NC(=O)C(NCc1cccc(Br)c1O)C(N)=O 695325630 WJVRSRDDPDPXNJ-UHFFFAOYSA-N 302.128 -0.417 10 10 DBCE [N-]=[N+]=N[C@@H]1CCN(C(=O)[C@@H]2CS(=O)(=O)C[C@H]2C(=O)O)C1 2234167720 XHMZDIPRCQQHIE-BWZBUEFSSA-N 302.312 -0.357 10 10 DBCE [N-]=[N+]=NCCCNC1(C(N)=O)C[C@@H]2CS(=O)(=O)C[C@H]2C1 2161106768 SPMMKFXMYAQREX-RKDXNWHRSA-N 301.372 -0.045 10 10 DBCE CS(=O)(=O)CCS(=O)(=O)CC(=O)Nc1ccc(N)cc1 111005404 KISVJWWBUCVRGW-UHFFFAOYSA-N 320.392 -0.333 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CC[C@H](S(N)(=O)=O)C2)cc1 707469520 OHHPIHSXEATHPO-NSHDSACASA-N 319.408 -0.539 10 10 DBCE CC(=O)C(=O)COC(=O)C1(O)CN(C(=O)OC(C)(C)C)C1 848784063 MNZAHOOYFRDDFX-UHFFFAOYSA-N 301.295 -0.331 10 10 DBCE CS(=O)(=O)C[C@@H](NC(=O)Cc1ccc(N)cc1)C(=O)O 2360572334 RFCPUPHKCIKZET-SNVBAGLBSA-N 300.336 -0.575 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2C[C@H](O)[C@H](F)C2)cc1 2149208693 XLGHIEFQWSRUQG-NEPJUHHUSA-N 304.343 -0.008 10 10 DBCE CN1CCN(S(=O)(=O)CCOc2ccc(N)cc2)CC1=O 84197571 UMSCTMSDQYPPKA-UHFFFAOYSA-N 313.379 -0.249 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1 88853024 VTLDRZUKZCOQMX-LLVKDONJSA-N 302.377 -0.001 10 10 DBCE C[C@H](CNS(=O)(=O)Cc1ccc(N)cc1)S(N)(=O)=O 398409329 LJRKZOIGEUOCNZ-MRVPVSSYSA-N 307.397 -0.635 10 10 DBCE NC(=O)C(NCc1cc(Br)cc(F)c1O)C(N)=O 715819538 XILNFHLQYQQDFW-UHFFFAOYSA-N 320.118 -0.277 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)N2CCC[C@@H](O)C2)c1 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307.397 -0.115 10 10 DBCE Cc1[nH]cnc1CSCCNC[C@]1(O)CNCCOC1 77555639 BCXCWPMNEGOXOK-CYBMUJFWSA-N 300.428 -0.108 10 10 DBCE COc1c([N+](=O)[O-])ccc(CN2CCN(CC(N)=O)CC2)c1O 278173489 FZDARXFDUPQHFS-UHFFFAOYSA-N 324.337 -0.088 10 10 DBCE C[C@](Cn1cccn1)(NC(=O)Cc1ccc(O)c(O)c1)C(N)=O 1640384733 PEXDLYYSVZDHSO-OAHLLOKOSA-N 318.333 -0.103 10 10 DBCE CSc1ncc(CNC(=O)C(=O)NCC(N)=S)s1 2257096719 LEXZHXHYSMSSTR-UHFFFAOYSA-N 304.422 -0.117 10 10 DBCE CNC(=O)[C@@H](C)NS(=O)(=O)CCOc1ccc(N)cc1 70490773 DKSMJXFSPVQJDX-SECBINFHSA-N 301.368 -0.299 10 10 DBCE Nc1ccc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 22048088 VNOKYKUWHBAQKG-KVSVUVNWSA-N 301.364 -0.698 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@H]3CS(=O)(=O)[C@@H]3C2)cc1 2361605437 NVGKCIMHBREIGE-CMPLNLGQSA-N 316.404 -0.173 10 10 DBCE C[C@H](CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[S@](C)=O 165344705 DFHMSRWEBUBBFE-CBBHYXBPSA-N 300.380 -0.149 10 10 DBCE CNS(=O)(=O)NCC(=O)N[C@H](C)c1ccc(N(C)C)cc1 829816768 GQHDNHXMUHMBMU-SNVBAGLBSA-N 314.411 -0.016 10 10 DBCE CC(=O)C(=O)COC(=O)[C@H]1C(C)[C@@H]1C(=O)OCC(=O)C(C)=O 1328031528 AGCKVSKTZMSUPJ-RYUDHWBXSA-N 312.274 -0.729 10 10 DBCE COC(=O)NC1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)C1 1351924124 ZNBMGIOTJYGIEV-UHFFFAOYSA-N 319.317 -0.199 10 10 DBCE CO[C@@]1(C(=O)NCc2c(O)cccc2O)CCS(=O)(=O)C1 1156886338 ZCPYWKXMCZODCW-ZDUSSCGKSA-N 315.347 -0.082 10 10 DBCE C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188868194 NJTQELJIFFHZKM-POYBYMJQSA-N 301.320 -0.034 10 10 DBCE CC1(C)OC(=O)C(=CN[C@H](Cc2c[nH]cn2)C(=O)O)C(=O)O1 100751465 NQVOUYKJEYHYNQ-SECBINFHSA-N 309.278 -0.285 10 10 DBCE COC[C@@H](C(N)=O)N(C)CC(=O)NCc1ccc(N(C)C)cc1 839609519 HDTOCWRIDQCZBS-AWEZNQCLSA-N 322.409 -0.199 10 10 DBCE CN1CCN(c2ccc(CN3C[C@H](O)C[C@H]3C(N)=O)cc2)CC1 895368569 SRFZWEAXWRTQHZ-CVEARBPZSA-N 318.421 -0.141 10 10 DBCE CN(C[C@H](O)COc1ccc(N)cc1)C1CS(=O)(=O)C1 2152233987 OLOOQTCSOAUNNV-LBPRGKRZSA-N 300.380 -0.263 10 10 DBCE COCCS(=O)(=O)CCNC(=O)c1ccc(O)c(O)c1 2204667652 ABLNILZFCHHJSW-UHFFFAOYSA-N 303.336 -0.111 10 10 DBCE O=C1NC(=O)[C@H]2CN(C(=O)/C=C\c3ccc(O)c(O)c3)C[C@@H]12 1298210292 QWIIGLQSXCACPZ-PGMMKWOSSA-N 302.286 -0.158 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N[C@@H](CO)CN1CCOCC1 1138764915 SQRYLJPLPAIMMR-GFCCVEGCSA-N 310.350 -0.550 10 10 DBCE C[C@H](O)[C@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 1168765158 LDEHGJLHTWHSOX-WRWORJQWSA-N 318.351 -0.765 10 10 DBCE COc1ccc(CNC[C@H](O)CN(C)C(=O)CC(N)=O)cc1C 1284403492 NWJYTJZUPRIZGY-ZDUSSCGKSA-N 323.393 -0.212 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)N2CCC[C@H]2CO)c1 2161841550 UQEJPMMVFQCTAA-NSHDSACASA-N 301.368 -0.235 10 10 DBCE CN(C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O)c1cnn(C)c1 491944775 GIVMSDNNPAFQHU-WAYWQWQTSA-N 303.322 -0.506 10 10 DBCE Oc1ccccc1CN[C@@H]1CO[C@H](CN2CCOCC2)[C@H]1O 1615260883 WRVCJGJNVVPFKX-BMFZPTHFSA-N 308.378 -0.058 10 10 DBCE CSc1ncc(CNC(=O)[C@]2(N)CCS(=O)(=O)C2)s1 2269092051 DAICLSHXZFFKRP-JTQLQIEISA-N 321.449 -0.003 10 10 DBCE CNC(=O)CN(C)S(=O)(=O)CCOc1ccc(N)cc1 70490596 XLFMVLQAVXQHON-UHFFFAOYSA-N 301.368 -0.345 10 10 DBCE C[C@@H](O)[C@H](NC(=O)C1CC1)C(=O)NCc1c(O)cccc1O 1558533844 LJQAEEPBRMYKBX-OQPBUACISA-N 308.334 -0.010 10 10 DBCE NS(=O)(=O)NC1CCN(C(=O)c2cccc(O)c2O)CC1 1261833658 GMNUBUPAJPOAEW-UHFFFAOYSA-N 315.351 -0.505 10 10 DBCE CS(=O)(=O)C[C@@H](O)CNC(=O)c1c(F)ccc(O)c1O 1458023570 IUNAQFXSKVKAMH-LURJTMIESA-N 307.299 -0.628 10 10 DBCE Nc1ccc(CS[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 76927669 VNOKYKUWHBAQKG-NZEXEKPDSA-N 301.364 -0.698 10 10 DBCE COc1ccc(CNC(=O)NCCCS(N)(=O)=O)c(O)c1 1683658150 HIIIUAJRLZEQFN-UHFFFAOYSA-N 317.367 -0.121 10 10 DBCE CN(C)c1nc(N)nc(C(=O)NCc2ccc(O)cc2O)n1 1639444402 KQMWCHMHEGTJEP-UHFFFAOYSA-N 304.310 -0.139 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@@H]2CCC[C@H](O)[C@@H]2O)cc1 2232556624 PSKVWQGGSHYKSO-FRRDWIJNSA-N 300.380 -0.038 10 10 DBCE CN1CCN(NS(=O)(=O)CCOc2ccc(N)cc2)CC1 213684996 XBHJAJAWQVQEFE-UHFFFAOYSA-N 314.411 -0.271 10 10 DBCE Cc1ccc(O)c(CNC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)c1 1640800688 UHQDRGZBQFGZBJ-JTQLQIEISA-N 312.347 -0.770 10 10 DBCE CN(C)C(=O)Cn1cc(C(=O)NCc2cc(O)ccc2O)nn1 1176747779 ADSMQGGJJYDMDD-UHFFFAOYSA-N 319.321 -0.293 10 10 DBCE COc1ccc(CNC[C@H](O)CNC(=O)CC(N)=O)cc1C 1716082523 LMVNRBUIKFDMEB-LBPRGKRZSA-N 309.366 -0.554 10 10 DBCE OCc1ccc(N2C[C@H](O)[C@@H](O)[C@@H]2CO)cc1Br 2080924651 DBJVVMJDAUFKQT-SRVKXCTJSA-N 318.167 -0.156 10 10 DBCE NCCOCCS(=O)(=O)NCCc1ccc(O)c(O)c1 2148010680 WBIVMRQWZXCCDY-UHFFFAOYSA-N 304.368 -0.465 10 10 DBCE Cc1cccc(CNC(=O)CNS(=O)(=O)N(C)C)c1O 2204625338 SJEHYLOVNIYGSU-UHFFFAOYSA-N 301.368 -0.287 10 10 DBCE CC(=O)NCCNC(=O)C(=O)N(C(C)=O)c1ccc(N)cc1 170318937 YVKLCKOPIHFFGZ-UHFFFAOYSA-N 306.322 -0.599 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NCCNC(=O)c1cc[nH]n1 1566796753 YMUVAWUNSSNQTH-UHFFFAOYSA-N 304.306 -0.090 10 10 DBCE [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(O)nc2=O)C(F)(F)[C@H]1O 1614606338 NRQCGDNIEPALAF-SHYZEUOFSA-N 305.197 -0.527 10 10 DBCE CN(NS(=O)(=O)CCOc1ccc(N)cc1)S(C)(=O)=O 2365340557 SAMJYRSEEGKNBO-UHFFFAOYSA-N 323.396 -0.627 10 10 DBCE C[C@@H](CNC(=O)/C=C\c1ccc(O)c(O)c1)S(N)(=O)=O 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N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 40458258 RCSNNNSPDHXPEQ-ZJUUUORDSA-N 314.363 -0.729 10 10 DBCE CC(=O)C(=O)COC(=O)CNC(=O)CNC(=O)OC(C)(C)C 808531913 BAMDCZCHYVHAGO-UHFFFAOYSA-N 316.310 -0.671 10 10 DBCE O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNNCCO 2296563797 URMOSBWKEKQXJK-UHFFFAOYSA-N 304.306 -0.765 10 10 DBCE CO[C@H](CN)CNS(=O)(=O)CCOc1ccc(N)cc1 2365424720 RATQNIPCTBQLBK-GFCCVEGCSA-N 303.384 -0.459 10 10 DBCE CN(CCCO)S(=O)(=O)NCCc1ccc(O)c(O)c1 2157785436 GAANBLNLAOLQRE-UHFFFAOYSA-N 304.368 -0.211 10 10 DBCE CN1C(=O)C(=Cc2cn(C[C@@H]3CCOC3)nn2)C(=O)N(C)C1=O 865213091 RLEADAJLTLMQBH-VIFPVBQESA-N 319.321 -0.252 10 10 DBCE CNC(=O)CS(=O)(=O)C[C@H](O)COc1ccc(N)cc1 722443580 ZFDCHGJSNXPEMC-SNVBAGLBSA-N 302.352 -0.831 10 10 DBCE NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(O)c(O)c1 2146424264 FVDGLLBQIZLQCM-VIFPVBQESA-N 300.336 -0.009 10 10 DBCE O=C(NCCNS(=O)(=O)C(F)F)c1ccc(O)c(O)c1 2159527670 DORLFTINCMYOPG-UHFFFAOYSA-N 310.278 -0.030 10 10 DBCE CN(CCNS(C)(=O)=O)C(=O)Cc1ccc(O)c(O)c1 1136736601 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OZAOCNYXHQSFBK-KWQFWETISA-N 309.322 -0.129 10 10 DBCE O=C1NC(=S)N(C2CC2)C(=O)C1=CNCCN1CCOCC1 2296147118 DSALUWLYJHWBLY-UHFFFAOYSA-N 324.406 -0.802 10 10 DBCE Nc1ccc(CS(=O)(=O)NCCCS(N)(=O)=O)cc1 45067943 JQMPKVHTUOMPFB-UHFFFAOYSA-N 307.397 -0.633 10 10 DBCE O=C(/C=C\c1ccc(O)c(O)c1)N[C@H](CO)CN1CCOCC1 847142808 ZMOVXSSUZPCUQW-LSYFEZSPSA-N 322.361 -0.080 10 10 DBCE Cn1cc(C(=O)NCc2cccc(O)c2O)c(=O)n(C)c1=O 1593739572 QSKUCLHTWNFZNS-UHFFFAOYSA-N 305.290 -0.575 10 10 DBCE O=C(CCn1cc[nH]c(=O)c1=O)NCc1cc(O)ccc1O 1644753499 AVDKAVGRGYNYRQ-UHFFFAOYSA-N 305.290 -0.346 10 10 DBCE COc1cc(C(=O)N[C@@H](C)CS(N)(=O)=O)cc(OC)n1 2166943287 VGZUEKRNYJMNFX-ZETCQYMHSA-N 303.340 -0.494 10 10 DBCE [N-]=[N+]=NCCCCNC(=O)[C@H]1CS(=O)(=O)C[C@H]1C(=O)O 2234167686 XAAFHXIDYKGGPA-JGVFFNPUSA-N 304.328 -0.062 10 10 DBCE COC(=O)CS(=O)(=O)N(CC(N)=O)Cc1ccc(N)cc1 49061448 DTYAKZHCUVLIIW-UHFFFAOYSA-N 315.351 -0.941 10 10 DBCE CN(C)c1ccc2c(c1)OCCN2C(=O)Cn1nnc(N)n1 1618593253 IJOWOOIZXIVRDS-UHFFFAOYSA-N 303.326 -0.253 10 10 DBCE CCOC(=O)CN(Cc1ccccc1O)C(=O)Cn1ncnn1 1630481018 LZAAXOWAMWZHKM-UHFFFAOYSA-N 319.321 -0.029 10 10 DBCE [N-]=[N+]=NCCCCNC(=O)[C@H]1CS(=O)(=O)C[C@@H]1C(=O)O 2234167688 XAAFHXIDYKGGPA-YUMQZZPRSA-N 304.328 -0.062 10 10 DBCE CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)Cc1ccc(O)c(O)c1 1453113917 XVWAHQLGZNXRQT-SKDRFNHKSA-N 315.347 -0.432 10 10 DBCE NS(=O)(=O)N1CCC(NC(=O)c2cccc(O)c2O)CC1 1641546421 PUCGCDRERPASCB-UHFFFAOYSA-N 315.351 -0.505 10 10 DBCE CN(CC(=O)O)S(=O)(=O)Nc1ccc(O)cc1[N+](=O)[O-] 2161498736 HEAGUFZSJYVTSS-UHFFFAOYSA-N 305.268 -0.027 10 10 DBCE CNS(=O)(=O)C1CN(C(=O)Cc2ccc(O)c(O)c2)C1 2187305220 FSCWFHZUKRNPFG-UHFFFAOYSA-N 300.336 -0.600 10 10 DBCE O=C(CN1C(=O)CSC1=S)N[C@H]1CCS(=O)(=O)C1 82310326 RMTWSFBAHSDTTD-LURJTMIESA-N 308.406 -0.850 10 10 DBCE N=c1[nH]nc(S(=O)(=O)NCCc2ccc(O)c(O)c2)s1 2148011302 XXLQTSXALLNZRY-UHFFFAOYSA-N 316.364 -0.117 10 10 DBCE COC1(C(=O)NCc2cccc(O)c2O)CS(=O)(=O)C1 1455317286 SYOLYIKWTCCNDA-UHFFFAOYSA-N 301.320 -0.472 10 10 DBCE C[C@](O)(CO)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 801975447 QAIACDUNIDYPJY-GFCCVEGCSA-N 318.351 -0.763 10 10 DBCE NC(=O)[C@@]1(O)CCN(Cc2ccc(N3CCOCC3)cc2)C1 1262273312 SPQALLBSMCHJTQ-MRXNPFEDSA-N 305.378 -0.055 10 10 DBCE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(O)nc2=O)C(F)(F)[C@@H]1O 1614606327 NRQCGDNIEPALAF-GKROBHDKSA-N 305.197 -0.527 10 10 DBCE CS(=O)(=O)N1CC(C(=O)NCc2ccc(O)cc2O)C1 1643103825 GTJGECHHIUUMNE-UHFFFAOYSA-N 300.336 -0.395 10 10 DBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)O[C@@H]2CCNC2=O)c1 769999666 ZYOLWEKFIPZRMM-SNVBAGLBSA-N 314.319 -0.191 10 10 DBCE OCc1cn(C[C@@H]2OC[C@H](O)[C@@H]2NCc2ccccc2O)nn1 1615737649 OSKRLYDPOOPUEB-KKUMJFAQSA-N 320.349 -0.606 10 10 DBCE COc1cc(C(=O)N[C@H](C)CS(N)(=O)=O)cc(OC)n1 2166943286 VGZUEKRNYJMNFX-SSDOTTSWSA-N 303.340 -0.494 10 10 DBCE NCc1ccc(N2C[C@@H](O)[C@@H](O)[C@H]2CO)cc1Br 2311714755 GZYXJZUIUJTSDV-UTUOFQBUSA-N 317.183 -0.190 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@@H]3CS(=O)(=O)[C@H]3C2)cc1 2361605448 NVGKCIMHBREIGE-PWSUYJOCSA-N 316.404 -0.173 10 10 DBCE 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Cn1ncnc1C1(O)CN(Cc2cc3c(cc2O)OCO3)C1 895621155 VDJFUNCZZKATFA-UHFFFAOYSA-N 304.306 -0.047 10 10 DBCE CC(=O)N1CCN(C(=O)CCN2C(=O)CSC2=S)CC1 1865766083 VMJHKKXHENBIBG-UHFFFAOYSA-N 315.420 -0.073 10 10 DBCE C[C@@H]1C(=O)NCCN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1348597914 ZAPDFPWLNQZLCX-SECBINFHSA-N 303.318 -0.419 10 10 DBCE C[C@H](O)[C@H](NC(=O)CCN1C(=O)CSC1=S)C(=O)O 1865765138 RRZNYWYHKWTTJU-XNCJUZBTSA-N 306.365 -0.813 10 10 DBCE NC(=O)CCCNS(=O)(=O)CCOc1ccc(N)cc1 70490679 RDOVGPSQSKYQCK-UHFFFAOYSA-N 301.368 -0.168 10 10 DBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC[C@H]2CO)c1 1178984551 AAGYHVMRBNHVDH-VIFPVBQESA-N 300.336 -0.030 10 10 DBCE NC(=O)N[C@@H](CO)C(=O)NCc1c(O)ccc2c1CCCC2 1635959389 IAOIZLOVSUPGFR-LBPRGKRZSA-N 307.350 -0.084 10 10 DBCE CN(C)C(=O)Cn1cc(C(=O)NCc2c(O)cccc2O)nn1 1639289035 HBTSXXLQDGKZPL-UHFFFAOYSA-N 319.321 -0.293 10 10 DBCE COc1ccc(CNC[C@H](O)CNC(=O)CNC(C)=O)cc1C 1716076696 FDPMRCFYKMNBMD-AWEZNQCLSA-N 323.393 -0.294 10 10 DBCE COC(=O)[C@H](N)CS(=O)(=O)N[C@@H](C)c1ccccc1O 2286047533 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306.366 -0.454 10 10 DBCE C[C@@H]1C(=O)N(C)CCN1C(=O)C(=O)N1Cc2cccc(O)c2C1 1330414442 GGRXHHIPXHWYJK-SNVBAGLBSA-N 317.345 -0.077 10 10 DBCE Nc1ccc(CS(=O)(=O)N2CCC[C@H]2[C@@H](O)CO)cc1 2179802705 ILYUUROTFPQYCJ-STQMWFEESA-N 300.380 -0.084 10 10 DBCE CCS(=O)(=O)N1CCC[C@H](C(=O)OCC(=O)C(C)=O)C1 808507769 HOQRISORASBJKF-JTQLQIEISA-N 305.352 -0.251 10 10 DBCE CSc1ncc(CNC(=O)[C@]2(O)CCNC[C@H]2O)s1 2269098835 NHKJHTJTCCWUIT-KCJUWKMLSA-N 303.409 -0.434 10 10 DBCE C[C@@H](O)[C@@H](CO)NS(=O)(=O)CCOc1ccc(N)cc1 387617820 POIBVWYZLADRAT-BXKDBHETSA-N 304.368 -0.691 10 10 DBCE O=C(O)C1(CS(=O)(=O)NCc2ccccc2O)COC1 701531633 QOMAPYCDOFBGAN-UHFFFAOYSA-N 301.320 -0.087 10 10 DBCE NC(=O)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 746146831 KCQZZNFJSAODKX-GFCCVEGCSA-N 318.377 -0.120 10 10 DBCE N[C@@H](CS(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1)C(=O)O 2236168284 OEVXAPVFDJSSNT-LURJTMIESA-N 305.268 -0.546 10 10 DBCE NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(O)c(O)c2)C1 227032011 FRSYZVCXJRPRCQ-SECBINFHSA-N 300.336 -0.009 10 10 DBCE COC(=O)CN(C)S(=O)(=O)NCCc1ccc(N)cc1 2162470115 UUNVKEDRVFEEKJ-UHFFFAOYSA-N 301.368 -0.250 10 10 DBCE CN(C)c1ccc(CNC(=O)CN2CC[C@@H](O)[C@@H](O)C2)cc1 879611886 YVOJZCWEXGSLJO-CABCVRRESA-N 307.394 -0.204 10 10 DBCE C[C@@]1(CO)C[C@@H](O)CN1S(=O)(=O)Cc1ccc(N)cc1 704679980 OLWPOGNUDPECHW-OLZOCXBDSA-N 300.380 -0.084 10 10 DBCE COc1ccc(N2C(=O)NC(=O)C(=CNNCCO)C2=O)cc1 2296110193 GVJVODKVWRNWCW-UHFFFAOYSA-N 320.305 -0.752 10 10 DBCE CN(CCC(N)=O)S(=O)(=O)CCOc1ccc(N)cc1 381911621 AYBUSXURFRTMTD-UHFFFAOYSA-N 301.368 -0.215 10 10 DBCE CN(C)c1ccc(CNC(=O)CN2CCN(C)[C@@H](CO)C2)cc1 931405516 CJILJOWGGSROIH-MRXNPFEDSA-N 320.437 -0.023 10 10 DBCE CS(=O)(=O)N1CC(C(=O)NCc2c(O)cccc2O)C1 1558535037 CKIJEDDXOAVIMW-UHFFFAOYSA-N 300.336 -0.395 10 10 DBCE CS(=O)(=O)N1CCN(c2ccc3c(c2)NC(=O)[C@H]3N)CC1 108774768 DWPBYSMJOUNNEX-LBPRGKRZSA-N 310.379 -0.280 10 10 DBCE CN(CCCN)S(=O)(=O)NCCc1ccc(O)c(O)c1 2148004166 MXDIMKWNUUWWDR-UHFFFAOYSA-N 303.384 -0.245 10 10 DBCE CNS(=O)(=O)NCC(=O)N[C@H](C)c1cc(OC)ccc1O 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OCc1cn(C[C@@H]2OC[C@@H](O)[C@H]2NCc2ccccc2O)nn1 1615737651 OSKRLYDPOOPUEB-QLFBSQMISA-N 320.349 -0.606 10 10 DBCE O=C1COc2cc([N+](=O)[O-])c(N3C[C@@H](CO)[C@H](CO)C3)cc2N1 858674640 UXTDLFMDAQCJEA-IUCAKERBSA-N 323.305 -0.037 10 10 DBCE C[C@H](N)[C@@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1351982364 CGKIPAXQHHFRQI-HZMBPMFUSA-N 319.361 -0.191 10 10 DBCE CCN(CCN=[N+]=[N-])C(=O)[C@@H]1CS(=O)(=O)C[C@H]1C(=O)O 2362981618 QGZDTICRWWMUFJ-HTQZYQBOSA-N 304.328 -0.109 10 10 DBCE CNS(=O)(=O)NCC(=O)NCc1ccc(OC)cc1O 846646149 HMNFRTLAYUNAQD-UHFFFAOYSA-N 303.340 -0.929 10 10 DBCE NCC1CN(S(=O)(=O)NCCc2ccc(O)c(O)c2)C1 2161194813 XICCDQLWDLJJBE-UHFFFAOYSA-N 301.368 -0.635 10 10 DBCE Nc1ccc(CC(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)cc1 37809607 ARLPPNDICITRAC-ZDUSSCGKSA-N 312.391 -0.181 10 10 DBCE NC(=O)NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1 58998749 BMYBOZOWNSDIPJ-UHFFFAOYSA-N 310.329 -0.053 10 10 DBCE CNS(=O)(=O)NCC(=O)NCc1ccc(N(C)C)c(F)c1 822863593 QUMGOUFEUSAOAD-UHFFFAOYSA-N 318.374 -0.438 10 10 DBCE CNS(=O)(=O)[C@H]1CCN(C(=O)Cc2ccc(O)c(O)c2)C1 1295352900 OYXKKOATYCEIJL-JTQLQIEISA-N 314.363 -0.210 10 10 DBCE O=C(O)c1cc(NS(=O)(=O)N2CC[C@H](O)C2)ccc1O 1914136704 CVBGSBRITYXBCD-QMMMGPOBSA-N 302.308 -0.186 10 10 DBCE NCc1cc(F)c(N2CCNC(=O)[C@H]2C(N)=O)cc1Cl 2184132565 PZFJNPPUBXVMPN-SNVBAGLBSA-N 300.721 -0.272 10 10 DBCE CN1CCN(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)CC1 13546882 RRMVLPYRJZIHQG-ZRDIBKRKSA-N 318.333 -0.011 10 10 DBCE COC(=O)[C@@H]1CC(=O)NN(C(=O)c2cc(O)c(O)c(O)c2)C1 170190775 YXZAUDYYEVLTDB-SSDOTTSWSA-N 310.262 -0.530 10 10 DBCE CN(C)c1nc(N)nc(C(=O)NCc2ccc(O)c(O)c2)n1 1294872935 YLXYMZBSCQLBMI-UHFFFAOYSA-N 304.310 -0.139 10 10 DBCE O=C1NC(=O)[C@]2(CCCN(C(=O)Cc3ccc(O)c(O)c3)C2)N1 1634534489 JANANSWETOUESF-OAHLLOKOSA-N 319.317 -0.159 10 10 DBCE Nc1ccc(OCCS(=O)(=O)N2C[C@H](O)[C@@H](F)C2)cc1 2149208695 XLGHIEFQWSRUQG-RYUDHWBXSA-N 304.343 -0.008 10 10 DBCE CCN(CC(N)=O)S(=O)(=O)CCOc1ccc(N)cc1 231813347 DOYXPGUZBLBFSE-UHFFFAOYSA-N 301.368 -0.215 10 10 DBCE O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(O)c(O)c(O)c1 2188868663 VBPZSTCEZIDSJU-ZETCQYMHSA-N 301.320 -0.032 10 10 DBCE COCC[S@@](=O)CCNC(=O)c1cc(O)c(O)c(O)c1 2207014936 HBHVOKHJUXCWLK-FQEVSTJZSA-N 303.336 -0.072 10 10 DBCE CS(=O)(=O)N1CC[C@@H](NCc2ccc(O)c(O)c2O)C1 400189144 KXFDXZYREGNJRU-SECBINFHSA-N 302.352 -0.073 10 10 DBCE COc1cccc(CNC(=O)NC[C@@H]2CC(C(N)=O)=NO2)c1O 1682469528 OQDBNJBXVGFCHU-VIFPVBQESA-N 322.321 -0.170 10 10 DBCE COCCS(=O)(=O)CCNC(=O)Cc1ccc(N)cc1 2204670182 KMNGVLZYIZSZTJ-UHFFFAOYSA-N 300.380 -0.011 10 10 DBCE Cn1c(O)ncc(C(=O)NCCc2ccc(O)c(O)c2)c1=O 762267363 GZLMLOHMTKSHCZ-UHFFFAOYSA-N 305.290 -0.130 10 10 DBCE CO[C@@H](CN)CNS(=O)(=O)CCOc1ccc(N)cc1 2365424721 RATQNIPCTBQLBK-LBPRGKRZSA-N 303.384 -0.459 10 10 DBCE COc1ccc(N2CCN(C(=O)CN(N)CC(=O)O)CC2)cc1 1858168498 UCPWECBIFIHOKP-UHFFFAOYSA-N 322.365 -0.396 10 10 DBCE O=C1CC[C@@H](NC(=O)CCN2C(=O)CSC2=S)C(=O)N1 1865766435 ZZHLTKIVKCISGA-ZCFIWIBFSA-N 315.376 -0.842 10 10 DBCE CN(C)S(=O)(=O)NCC(=O)NCCc1ccc(N)cc1 383678737 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CCN1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CC1=O 1351843950 CSEFRZXJHMCOFF-UHFFFAOYSA-N 317.345 -0.075 10 10 DBCE CS(=O)(=O)[C@H]1COC[C@H]1NCc1ccc(O)c(O)c1O 2207473910 NCBIRCNLISXLFE-SCZZXKLOSA-N 303.336 -0.295 10 10 DBCE NC(=O)CC(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 1638488926 RHTRRITYWRZJOU-UHFFFAOYSA-N 318.377 -0.120 10 10 DBCE O=C(CCN1C(=O)CSC1=S)N1CCN(CCO)CC1 1865765932 QAJUVPUVVURAJC-UHFFFAOYSA-N 317.436 -0.627 10 10 DBCE COC(=O)c1cccc(N)c1N[C@H]1CS(=O)(=O)C[C@H]1O 2177956247 QWUKJYKCBWRVJG-VHSXEESVSA-N 300.336 -0.375 10 10 DBCE Nc1ccc(OCCS(=O)(=O)NC2(CO)COC2)cc1 2189271242 SPZAFVVMXUAUGZ-UHFFFAOYSA-N 302.352 -0.672 10 10 DBCE Cc1cc(O)n2ncc(C(=O)NCCN3CCOCC3)c2n1 2065092828 AMACXWHNWAPHOO-UHFFFAOYSA-N 305.338 -0.195 10 10 DBCE O=C(C(=O)N1C[C@@H]2C[C@H]1C[S@@]2=O)N1Cc2cccc(O)c2C1 1330497838 VWILOHBMWWYHHO-GANBNBROSA-N 320.370 -0.034 10 10 DBCE Cn1ncnc1C1(O)CN(C(=O)/C=C\c2ccc(O)c(O)c2)C1 1633367452 KNIFLHHHHBLBDW-HYXAFXHYSA-N 316.317 -0.031 10 10 DBCE CS(=O)(=O)Nc1ccc(NS(=O)(=O)N2CC(O)C2)cc1 2160421768 OUCFJILVVOOYJH-UHFFFAOYSA-N 321.380 -0.609 10 10 DBCE Cn1c(=O)c2nc(N=NN3CCC[C@@H]3C(=O)O)[nH]c2n(C)c1=O 2297638693 GSEIXUXUCLUYKD-ZCFIWIBFSA-N 321.297 -0.492 10 10 DBCE C[S@@](=O)CCNS(=O)(=O)CCOc1ccc(N)cc1 157788461 MDAGKERKPVMBCH-SFHVURJKSA-N 306.409 -0.055 10 10 DBCE NS(=O)(=O)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1 226992583 KFLQHPIVNOPXKP-UHFFFAOYSA-N 301.324 -0.941 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)cc1 320846457 WNSPHWKVAGRVGC-NWDGAFQWSA-N 316.404 -0.030 10 10 DBCE NCc1ccc(N2CC(O)(C(N)=O)C2)cc1Br 1915223873 LFAMEEODBMHWOB-UHFFFAOYSA-N 300.156 -0.056 10 10 DBCE Nc1ccc(CS(=O)(=O)N2C[C@@H](CO)C[C@H]2CO)cc1 2146082512 RSSNHWZZMQHAJL-AAEUAGOBSA-N 300.380 -0.226 10 10 DBCE C[C@@H]1O[C@H](CCO)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O 248040240 SPSVXKCRZBHPJN-VTIANCOWSA-N 322.313 -0.207 10 10 DBCE biogenic COc1ccc(CCNC(=O)C[C@H]2C(=O)NN(C)C2=O)cc1 169995761 HHLQCNFWFOXNKL-LBPRGKRZSA-N 305.334 -0.137 10 10 DBCE CS(=O)(=O)N1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1628920987 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320.261 -0.121 10 10 DBCE Cn1nnc(C(=O)NCc2ccc(N3CCOCC3)cc2)n1 878387108 OWVCAYQSZXXJIC-UHFFFAOYSA-N 302.338 -0.023 10 10 DBCE CN1C(C)(C)[C@@](NCCCN=[N+]=[N-])(C(N)=O)CS1(=O)=O 1912175137 IMJKZKVWOXOBSW-JTQLQIEISA-N 304.376 -0.446 10 10 DBCE CSc1ncc(CNC(=O)[C@]2(O)CCNC[C@@H]2O)s1 2269098836 NHKJHTJTCCWUIT-KWQFWETISA-N 303.409 -0.434 10 10 DBCE CCS(=O)(=O)NCCNC(=O)c1cc(O)c(O)c(O)c1 169911822 UGYATYNSSSIQSJ-UHFFFAOYSA-N 304.324 -0.528 10 10 DBCE CNS(=O)(=O)NCC(=O)N[C@H](C)Cc1ccc(O)c(O)c1 1632681222 NOSDNMTVMSOTNB-MRVPVSSYSA-N 317.367 -0.801 10 10 DBCE COC1CN(S(=O)(=O)NCCc2ccc(O)c(O)c2)C1 2161941737 XECICCIHEKBWBQ-UHFFFAOYSA-N 302.352 -0.195 10 10 DBCE CS(=O)(=O)[C@H]1COC[C@@H]1NCc1ccc(O)c(O)c1O 2207473912 NCBIRCNLISXLFE-WPRPVWTQSA-N 303.336 -0.295 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)cc1 2232556626 PSKVWQGGSHYKSO-UPJWGTAASA-N 300.380 -0.038 10 10 DBCE COC(=O)CS(=O)(=O)N1CCc2cc(O)c(O)cc2C1 2366915307 PVJJLTRQWGVCFS-UHFFFAOYSA-N 301.320 -0.041 10 10 DBCE C[C@H](O)[C@@H](NC(=O)C1CC1)C(=O)NCc1cc(O)ccc1O 1593873404 OGTYEGMCOHTLJZ-ISVAXAHUSA-N 308.334 -0.010 10 10 DBCE CN(C)S(=O)(=O)NCC(=O)N1CCC(CN=[N+]=[N-])CC1 1912145238 DVKHPFUDSBQOFM-UHFFFAOYSA-N 304.376 -0.069 10 10 DBCE Nc1ccc(OCCC(=O)NCCCS(N)(=O)=O)cc1 45063821 BSCSXFNJJZBFJT-UHFFFAOYSA-N 301.368 -0.168 10 10 DBCE Nc1ccc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 247664420 VNOKYKUWHBAQKG-VEGXAWMVSA-N 301.364 -0.698 10 10 DBCE CN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2C[C@@H](O)CO 259440277 LCHVHNWGKHXGMV-GFCCVEGCSA-N 308.334 -0.160 10 10 DBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1c(O)cccc1F 928709237 ZUDRFQZTRLVKPB-UHFFFAOYSA-N 319.358 -0.114 10 10 DBCE NS(=O)(=O)[C@H]1CCN(C(=O)Cc2ccc(O)c(O)c2)C1 2144018332 HKNNKVVLBSRRDY-VIFPVBQESA-N 300.336 -0.470 10 10 DBCE COCCNS(=O)(=O)N(CC(N)=O)Cc1ccc(N)cc1 128334910 MSXSILDVDVBQIY-UHFFFAOYSA-N 316.383 -0.963 10 10 DBCE NCc1ccc(N(CC(N)=O)CC(N)=O)c(C(F)(F)F)c1 163711645 PRGNOQASMSJODE-UHFFFAOYSA-N 304.272 -0.059 10 10 DBCE CS(=O)(=O)N[C@@H]1CCN(C(=O)Cc2ccc(O)c(O)c2)C1 1146285447 XXYVTYWUSPMEFN-SNVBAGLBSA-N 314.363 -0.210 10 10 DBCE Cc1ccc(O)c(CNC(=O)[C@@H](C)NC(=O)Cn2cnnn2)c1 1640800524 QEOPFUPAZWOCMD-SNVBAGLBSA-N 318.337 -0.492 10 10 DBCE Cc1ccc(C(=O)NCC2(S(N)(=O)=O)CC2)c(O)c1O 1636654463 MVOMESDWVQRLHG-UHFFFAOYSA-N 300.336 -0.043 10 10 DBCE C[C@](O)(CO)CNS(=O)(=O)CCOc1ccc(N)cc1 90285663 WDJHTDFRCFEGTJ-GFCCVEGCSA-N 304.368 -0.690 10 10 DBCE CN(C)S(=O)(=O)CCNS(=O)(=O)Cc1ccc(N)cc1 230981713 OLRBYKZWXDVJAU-UHFFFAOYSA-N 321.424 -0.420 10 10 DBCE C[C@H](CS(N)(=O)=O)NS(=O)(=O)Cc1ccc(N)cc1 2096626678 BRPDPVAGMUVAJB-MRVPVSSYSA-N 307.397 -0.635 10 10 DBCE Cc1ccc(C(=O)NCCOCCS(N)(=O)=O)c(O)c1O 1634976464 ZWNARILEBLUAFD-UHFFFAOYSA-N 318.351 -0.559 10 10 DBCE CN(c1ccc(N)cc1)S(=O)(=O)N1CCS(=O)(=O)CC1 2163661303 FMPVOFFVZZALOU-UHFFFAOYSA-N 319.408 -0.320 10 10 DBCE CO[C@]1(C(=O)NCc2c(O)cccc2O)CCS(=O)(=O)C1 1156886337 ZCPYWKXMCZODCW-CYBMUJFWSA-N 315.347 -0.082 10 10 DBCE CN(CC(=O)O)S(=O)(=O)NCCc1ccc(O)c(O)c1 2161505628 GGSHGZWAVVNPRO-UHFFFAOYSA-N 304.324 -0.509 10 10 DBCE COC(=O)CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)cc1 2290005441 QLSBIRPSDVJWNU-UHFFFAOYSA-N 322.364 -0.027 10 10 DBCE OCc1ccc(N2C[C@H](O)[C@@H](O)[C@@H]2CO)c(Br)c1 2080924705 DIVKXGRXAZWPTD-SRVKXCTJSA-N 318.167 -0.156 10 10 DBCE Nc1ccc(CS(=O)(=O)N[C@@H]2[C@H]3CS(=O)(=O)C[C@H]32)cc1 2174645156 AJHASNGDGLPQNI-GDNZZTSVSA-N 316.404 -0.269 10 10 DBCE CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2nc[nH]n2)cc1 2179132193 JIEKBHKZLPRADS-UHFFFAOYSA-N 317.352 -0.023 10 10 DBCE CNS(=O)(=O)NCC(=O)NCc1ccc(N(C)C)cc1C 825981348 SNQKFQOUHNKSQK-UHFFFAOYSA-N 314.411 -0.269 10 10 DBCE OCC(CO)(CO)NCc1c(O)cccc1Br 706807688 CPNJQGKQPFJECC-UHFFFAOYSA-N 306.156 -0.040 10 10 DBCE CC(=O)C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2 808494833 JWOYGGMDDMVEEB-UHFFFAOYSA-N 307.258 -0.154 10 10 DBCE CS(=O)(=O)[C@@H]1COC[C@H]1NC(=O)c1cccc(O)c1O 2207481396 NNRYIJZOBGVRJA-PSASIEDQSA-N 301.320 -0.360 10 10 DBCE CC1(C)OC(=O)C(=CN[C@@H](Cc2c[nH]cn2)C(=O)O)C(=O)O1 100751463 NQVOUYKJEYHYNQ-VIFPVBQESA-N 309.278 -0.285 10 10 DBCE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2c(O)cccc2F)N1 1635366729 IUXZFDAACAHQQR-VIFPVBQESA-N 316.310 -0.939 10 10 DBCE CS(=O)(=O)NC(=O)CCNC(=O)Cc1ccc(O)c(O)c1 1466837089 CBRKAMYQSZVHKU-UHFFFAOYSA-N 316.335 -0.778 10 10 DBCE Nc1ccc(O)c(CNS(=O)(=O)C2CS(=O)(=O)C2)c1 1917943991 AOPYRKQOVVWMKY-UHFFFAOYSA-N 306.365 -0.809 10 10 DBCE CN(C)c1ccc(CNC(=O)C(=O)NCCOCCCN)cc1 861735955 UQAMRLZDJWUYRJ-UHFFFAOYSA-N 322.409 -0.150 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)N1CC2(C[C@H](O)CNC2=O)C1 1154865719 FVMBBPUSUPQMEP-JTQLQIEISA-N 306.318 -0.650 10 10 DBCE C[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C1CS(=O)(=O)C1 2188921550 CIWMSJDHWLNUSF-LURJTMIESA-N 301.320 -0.034 10 10 DBCE CSc1ncc(CNC(=O)[C@@H]2NCC[C@@H](O)[C@@H]2O)s1 2269096576 VRQVIKPVNIYJKW-HLTSFMKQSA-N 303.409 -0.435 10 10 DBCE CN1NN=C2C1=NCC[C@H]2C(=O)NCCc1ccc(O)c(O)c1 830531265 GQPLICXONSHLJE-SNVBAGLBSA-N 317.349 -0.019 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NC[C@@H](O)CN1CCCC1=O 1545656137 DMYQHSUWPQQKOH-LLVKDONJSA-N 308.334 -0.260 10 10 DBCE COCC(=O)NC[C@H](C)NC(=O)c1cc(OC)nc(OC)c1 1354210513 BKPXDNWPMKWGJE-VIFPVBQESA-N 311.338 -0.020 10 10 DBCE C[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188868193 NJTQELJIFFHZKM-HTRCEHHLSA-N 301.320 -0.034 10 10 DBCE O=C(CN1CCS(=O)(=O)CC1)NCc1c(O)cccc1F 928710417 DEXWOBOXCBRPMA-UHFFFAOYSA-N 316.354 -0.122 10 10 DBCE O=C(CN1CCCS1(=O)=O)NCc1c(O)cccc1O 1304051066 SZMQOCYUQVCFKJ-UHFFFAOYSA-N 300.336 -0.251 10 10 DBCE O=C(Cc1ccc(O)c(O)c1)NC[C@@]1(OCCO)CCOC1 1641134545 IDMYXNJJPZDWNY-HNNXBMFYSA-N 311.334 -0.076 10 10 DBCE COc1ccc(N2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)cc1 1866360833 WJGWBWCYAFQTHT-AWEZNQCLSA-N 320.393 -0.063 10 10 DBCE CC(=O)C(=O)COC(=O)[C@@H]1CCC(=O)N(c2cnn(C)c2)C1 909608685 PGCJIEYLEQXNHI-SNVBAGLBSA-N 307.306 -0.136 10 10 DBCE CCOC(=O)CC(C)(C)CC(=O)C(=O)Cn1cnc(C(N)=O)n1 1449115836 DSTSPHWYVATBOC-UHFFFAOYSA-N 324.337 -0.115 10 10 DBCE CSc1ncc(CNC(=O)C(=O)N2CCNCC2)s1 2269271431 MEHBMUIRPQKBOU-UHFFFAOYSA-N 300.409 -0.087 10 10 DBCE CS(=O)(=O)CC1(C(=O)NCc2ccc(O)c(O)c2)COC1 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