smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CNC(=O)NCC(=O)NC[C@@H](O)CNCc1ccc(OC)c(C)c1 1482735657 QGESIHMJQHBBNQ-ZDUSSCGKSA-N 338.408 -0.501 10 10 EBCE COc1ccc(CNC[C@H](O)CNC(=O)[C@H]2CCNC2=O)cc1C 1699056197 YMXJGDIXZFWWTQ-KBPBESRZSA-N 335.404 -0.294 10 10 EBCE C[C@@]1(NC(=O)c2cc(NS(C)(=O)=O)ccc2O)CCNC1=O 1645417225 BXZBIMQLYZEUPS-CYBMUJFWSA-N 327.362 -0.228 10 10 EBCE Cn1ccn2c(CCNC(=O)c3cccc(O)c3O)nnc2c1=O 1155598903 HWYIBXXSXCNQFL-UHFFFAOYSA-N 329.316 -0.188 10 10 EBCE COc1ccc(N(CC(=O)O)CC(=O)NCCc2nnnn2C)cc1 853006705 IMHCRVQTSVSAOG-UHFFFAOYSA-N 348.363 -0.531 10 10 EBCE COc1cc(C(=O)N[C@@H](C)CNC(=O)c2cnn[nH]2)cc(OC)n1 1354531113 LCGUNCFQSOWEPE-QMMMGPOBSA-N 334.336 -0.235 10 10 EBCE COc1cccc(CNC(=O)[C@H](C)NC(=O)Cn2cnnn2)c1O 1445970067 OYSDHLKXDPDSOS-VIFPVBQESA-N 334.336 -0.792 10 10 EBCE O=C(/C=C\c1ccc(O)c(O)c1)NC[C@@]12COCCN1C(=O)COC2 1471229007 LVEAFARYKPHYPY-MMTGSJLXSA-N 348.355 -0.145 10 10 EBCE O=C(/C=C/c1ccc(O)c(O)c1)N1CCN2[C@@H](CNS2(=O)=O)C1 1646399510 WUBFHFMQIBPXGW-FWEMWIAWSA-N 339.373 -0.528 10 10 EBCE CN1CCN(c2ccc(CNC(=O)N(CCN)CCO)cc2)CC1 1331904779 HRSGQPIOAYRQQK-UHFFFAOYSA-N 335.452 -0.099 10 10 EBCE Nc1ccc(O)c(CNS(=O)(=O)C2CCS(=O)(=O)CC2)c1 50350936 JHRGIZKXAHGBQQ-UHFFFAOYSA-N 334.419 -0.029 10 10 EBCE CC(C)(C)OC(=O)NC[C@H]1C[C@H](COc2nnc(=N)[nH]n2)CO1 2210651779 MWXXAYAMNJMKCZ-DTWKUNHWSA-N 326.357 -0.012 10 10 EBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2C[C@H](O)[C@@H](CO)C2)c1 1638814058 IJAXXIYBTVDPOS-PELKAZGASA-N 330.362 -0.811 10 10 EBCE CN1CCN(C(=O)OC(C)(C)C)[C@@H](COc2nnc(=N)[nH]n2)C1 2210643440 ALDVSVHTCZVTOP-SECBINFHSA-N 325.373 -0.391 10 10 EBCE COc1ccc(CNC[C@@H](O)CNC(=O)[C@H]2CCNC2=O)cc1C 1699056198 YMXJGDIXZFWWTQ-KGLIPLIRSA-N 335.404 -0.294 10 10 EBCE O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)NCc1ccc(O)cc1O 1557084707 LKTZHPNUZXKSEJ-GBOPCIDUSA-N 346.339 -0.124 10 10 EBCE Cc1cc(N(C)C)ccc1CNC(=O)[C@@H](C)NC(=O)Cn1cnnn1 1628863074 ZVYMBVDNCCLDEK-GFCCVEGCSA-N 345.407 -0.131 10 10 EBCE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)/C=C\c1ccc(O)c(O)c1 779514713 QNMBZEBIETYADF-HWPRWLFBSA-N 347.371 -0.036 10 10 EBCE NC(=O)C[C@@H]1CN(C(=O)C(=O)NCCc2ccc(N)cc2)CCO1 861776764 MCETVTALPHJACR-CYBMUJFWSA-N 334.376 -0.970 10 10 EBCE O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1)NCc1cc(O)ccc1O 1651222166 BBKCMTSNIZLQJF-QHSBEEBCSA-N 346.339 -0.124 10 10 EBCE O=C(Cc1ccc(O)c(O)c1)NCCN1CCS(=O)(=O)CC1 1443228538 XXXWQEGZGBUXQY-UHFFFAOYSA-N 328.390 -0.513 10 10 EBCE NC(=O)[C@H]1CN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C(N)=O 1196093739 NOZYLWXMVXJJJI-GJZGRUSLSA-N 332.404 -0.458 10 10 EBCE COc1ccc(-n2nnnc2CN(C)CCCNC(=O)C(N)=O)cc1 1566485790 BQEJIBLTJUYVRC-UHFFFAOYSA-N 347.379 -0.906 10 10 EBCE Cc1cc(O)n2ncc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c2n1 2064162158 YFVWFAYBQYZYIX-UHFFFAOYSA-N 346.391 -0.411 10 10 EBCE COc1ccc(N2CCN(CCNC(=O)[C@H](C)NC(N)=O)CC2)cc1 274660154 GPZOEEIDFQDRAK-ZDUSSCGKSA-N 349.435 -0.010 10 10 EBCE NC(=O)C1(O)CN(c2cc3c(cc2Br)[C@H](O)C(=O)N3)C1 1915238041 OYDDSNDYXRJPLX-VIFPVBQESA-N 342.149 -0.529 10 10 EBCE NS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(O)c2O)C1 1644710618 GKZLUTQNKWRLHF-JTQLQIEISA-N 329.378 -0.371 10 10 EBCE COc1ccc(CN[C@@H](CO)CNC(=O)Cn2cnnn2)cc1C 1725533525 SSPPJHMRNFXMAU-CYBMUJFWSA-N 334.380 -0.743 10 10 EBCE N[C@H]1C(=O)Nc2cc(N3C[C@H](O)[C@H](O)C3)c(Br)cc21 236321249 GVGBYOMJYZOGOL-OUAUKWLOSA-N 328.166 -0.057 10 10 EBCE COC[C@@](C)(CO)NC(=O)c1cc(NS(C)(=O)=O)ccc1O 768454492 QXKBDHSDEUHMGC-CYBMUJFWSA-N 332.378 -0.109 10 10 EBCE COc1cc(C(=O)N[C@H]2C[C@@H](CNC(=O)C(N)=O)C2)cc(OC)n1 1489844549 FVDNNARQVBDVOH-WAAGHKOSSA-N 336.348 -0.791 10 10 EBCE O=C1N[C@H]2CN(Cc3cccc(Br)c3O)C[C@H]2NC1=O 1974194235 GRBLZTSTCCYVGI-AOOOYVTPSA-N 340.177 -0.047 10 10 EBCE NCc1ccc(N(CC(N)=O)CC(N)=O)c(F)c1Br 231839847 RLIVDINBEJTBEL-UHFFFAOYSA-N 333.161 -0.176 10 10 EBCE CS(=O)(=O)NC[C@H]1COCCN1C(=O)c1cccc(O)c1O 863554354 XFVJZOIZGKPEEA-VIFPVBQESA-N 330.362 -0.512 10 10 EBCE CN(C)c1ccc([C@H](CNC(=O)[C@H](CO)NC(N)=O)N(C)C)cc1 1558723772 VGBVISPLBSVCEZ-KBPBESRZSA-N 337.424 -0.499 10 10 EBCE CN1[C@@H]2CN(Cc3ccc(O)c(O)c3)C[C@H]2OCCS1(=O)=O 1614962808 SFQYILXBQGMGJB-BXUZGUMPSA-N 328.390 -0.058 10 10 EBCE CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)/C=C/c1ccc(O)c(O)c1 779514712 QNMBZEBIETYADF-HOSRBBHYSA-N 347.371 -0.036 10 10 EBCE COc1ccc(O)c([C@H](C)NC(=O)[C@@H](C)NC(=O)Cn2cnnn2)c1 1631543576 WKLSVXXICQBPLX-VHSXEESVSA-N 348.363 -0.231 10 10 EBCE COCc1n[nH]c(=NC(=O)c2nnn(-c3ccc(N)cc3)n2)s1 1857878709 JQUJTLSBQCALCF-UHFFFAOYSA-N 332.349 -0.083 10 10 EBCE CNS(=O)(=O)NCC(=O)N[C@@H]1CCN(c2ccc(OC)cc2)C1 855223424 GWPCLPIKGUKFGG-LLVKDONJSA-N 342.421 -0.556 10 10 EBCE O=C1Nc2cc(N3CC(O)(CO)C3)c(Br)cc2[C@H]1O 2115311374 WLRXXDKAKXZNKS-SNVBAGLBSA-N 329.150 -0.022 10 10 EBCE CC(C)(N)CNC(=O)C(=O)C(=O)C(=O)NC[C@H]1C[C@H]2C=C[C@H]1CC2 1325715747 DTTARTAPGZSZNJ-SDDRHHMPSA-N 335.404 -0.303 10 10 EBCE COC[C@@H](C(N)=O)N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1O 1261249406 NALAWYJPNOVMCM-JTQLQIEISA-N 345.377 -0.664 10 10 EBCE [N-]=[N+]=N[C@H](CCl)c1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5840942 UCPSBDUPEGUDEU-XGEHTFHBSA-N 331.716 -0.233 10 10 EBCE Nc1ccc(OCCS(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 70490525 UMQOBTUXOVSULO-LLVKDONJSA-N 334.419 -0.246 10 10 EBCE Cn1cc(/C=C/C(=O)NCc2ccc(O)c(O)c2)c(=O)n(C)c1=O 768917169 BXRBOQKYYYAEPX-GQCTYLIASA-N 331.328 -0.175 10 10 EBCE NCc1cc(F)c(N2C[C@H](O)[C@@H](O)[C@@H]2CO)cc1Br 2136346444 YYKOTMMWVPGQFR-SRVKXCTJSA-N 335.173 -0.050 10 10 EBCE CS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(N)cc2)CC1 40346928 OJROGXBUVXBGGO-UHFFFAOYSA-N 333.435 -0.324 10 10 EBCE COc1ccc(N2CC[C@H](NC(=O)C(=O)NCC3CNC3)C2)cc1 851688007 OCGCSDHAAKPQGY-ZDUSSCGKSA-N 332.404 -0.274 10 10 EBCE Cn1cc(/C=C\C(=O)NCc2cccc(O)c2O)c(=O)n(C)c1=O 1153792985 XCCVPPBPCQZPKT-SREVYHEPSA-N 331.328 -0.175 10 10 EBCE CN1CCCc2cc(CNC(=O)C(=O)N[C@H]3CCNC3=O)ccc21 827580072 PERVZZCCROCODH-ZDUSSCGKSA-N 330.388 -0.310 10 10 EBCE CN(CC(=O)NCc1ccc(O)cc1O)[C@H]1CCS(=O)(=O)C1 1142533644 OTVCOKUIWPRAIT-NSHDSACASA-N 328.390 -0.167 10 10 EBCE O=C(NCCCN1CCN(CCO)CC1)c1cc(O)c(O)c(O)c1 1865875678 GQNDVZMBEMDXQK-UHFFFAOYSA-N 339.392 -0.467 10 10 EBCE Nc1ccc(OCCS(=O)(=O)NCCCS(N)(=O)=O)cc1 70490811 DUEFXUIVQGHYNB-UHFFFAOYSA-N 337.423 -0.754 10 10 EBCE COC(=O)[C@@H]1CN(C(=O)C(=O)NCCc2ccc(N)cc2)C[C@@H](C)O1 1329455787 MILOBVDUYLNGAB-RISCZKNCSA-N 349.387 -0.284 10 10 EBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC3(CNC(=O)O3)C2)c1 1261777618 IVVMZMYNZWQBLX-UHFFFAOYSA-N 341.345 -0.302 10 10 EBCE O=C(Cc1ccc(O)c(O)c1)NCCS(=O)(=O)N1CCOCC1 1464591972 UBQGGOPPTGTYBZ-UHFFFAOYSA-N 344.389 -0.582 10 10 EBCE NS(=O)(=O)c1cnn(CC(=O)NCc2c(O)cccc2F)c1 1178412624 BXTFBKUQIJONCF-UHFFFAOYSA-N 328.325 -0.308 10 10 EBCE COc1ccc(OC)c(CCNC(=O)C[C@H]2C(=O)NN(C)C2=O)c1 169995898 GNQOOUKPSPORST-LBPRGKRZSA-N 335.360 -0.128 10 10 EBCE C[C@]1(CO)C[C@H](O)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1O 1645958890 FDAUUCOORPPCMF-IINYFYTJSA-N 344.389 -0.279 10 10 EBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CNC(=O)N3)cc2)C1 89787752 XAQDFJQTLXUHQM-JSGCOSHPSA-N 345.403 -0.314 10 10 EBCE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCC(=O)N(C)C)C2)cc1 850536435 FVWURRGCPQKSRW-GFCCVEGCSA-N 348.403 -0.406 10 10 EBCE CN1CCOC[C@@H]1CNC(=O)c1cc(NS(C)(=O)=O)ccc1O 862970944 NHZQBFLEHNYRHF-NSHDSACASA-N 343.405 -0.176 10 10 EBCE COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1cccc(O)c1O 1636728849 DBMJIYBSLHBSKG-VIFPVBQESA-N 329.330 -0.490 10 10 EBCE COc1cc(C(=O)N[C@H](CO)CNC(=O)C(C)C)cc(OC)n1 1718600448 ZFDJLPWZPUAHFO-NSHDSACASA-N 325.365 -0.038 10 10 EBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCOCCCO)c1 1346082384 ANKWPDYLUOXYRD-UHFFFAOYSA-N 332.378 -0.108 10 10 EBCE COc1ccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)cc1 2296124588 JVCASLKKQPJJTR-UHFFFAOYSA-N 346.343 -0.001 10 10 EBCE O=C(/C=C/c1ccc(O)c(O)c1)NC[C@@]1(O)CCS(=O)(=O)C1 1624259578 OSKLPOBFYUNXRN-PMUGQKEBSA-N 327.358 -0.223 10 10 EBCE CS(=O)(=O)N1CCN(CC(=O)NCc2ccc(O)cc2O)CC1 1570462169 HJTVXKBRBWCHFW-UHFFFAOYSA-N 343.405 -0.709 10 10 EBCE COc1ccc(CN[C@H](CO)CNC(=O)[C@H]2CCNC2=O)cc1C 1486023537 TWJXWCSXFYMTHP-KBPBESRZSA-N 335.404 -0.294 10 10 EBCE COc1ccc(CN[C@@H](CO)CNC(=O)[C@@H]2COC(=O)N2)cc1C 1734365564 NLNSZGBVAYTPHQ-OLZOCXBDSA-N 337.376 -0.321 10 10 EBCE CN(CC(=O)NCc1cc(O)ccc1O)[C@@H]1CCS(=O)(=O)C1 1558175230 IZFQSTBJPRVDTJ-LLVKDONJSA-N 328.390 -0.167 10 10 EBCE CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCc1c(O)cccc1O 1647269544 HGBOWZMZYODFSO-LBPRGKRZSA-N 335.360 -0.159 10 10 EBCE COc1ccc(CN[C@@H](CO)CNC(=O)[C@H]2COC(=O)N2)cc1C 1734365560 NLNSZGBVAYTPHQ-CHWSQXEVSA-N 337.376 -0.321 10 10 EBCE NC(=O)[C@@H]1CN(c2ccc(CO)c(Br)c2)C[C@@H]1C(N)=O 693380198 XAVCYBZCXHPLQR-AOOOYVTPSA-N 342.193 -0.036 10 10 EBCE COc1ccc(-n2nnnc2CN[C@@H](CO)CNC(=O)C2CC2)cc1 1725525900 XRGSKMDRNOMZGF-GFCCVEGCSA-N 346.391 -0.352 10 10 EBCE O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1)NCc1c(O)cccc1O 1456235157 MAVFWVLQYCRZLE-QHSBEEBCSA-N 346.339 -0.124 10 10 EBCE COC(=O)[C@@H]1CN(C)C(=O)CN1C(=O)/C=C\c1ccc(O)c(O)c1 1472244642 NVDZCGOXBDQPJH-QZPNVGJNSA-N 334.328 -0.047 10 10 EBCE CO[C@@]1(C(=O)NCCc2ccc(O)c(O)c2)CCS(=O)(=O)C1 1636022017 CVWIDFXUFASKCE-AWEZNQCLSA-N 329.374 -0.040 10 10 EBCE COc1cc(C(=O)N[C@H](C)CNC(=O)CNC(C)=O)cc(OC)n1 1688119832 ZOJTUIYNPBEKFN-SECBINFHSA-N 338.364 -0.531 10 10 EBCE COc1ccccc1N1C(=O)C(=CNNC(=N)N)C(=O)NC1=S 2296110659 URALTQRDXNUSIH-UHFFFAOYSA-N 334.361 -0.686 10 10 EBCE COc1ccc(-n2nnnc2CN[C@@H](C)[C@@H](C)NC(=O)C(N)=O)cc1 1329109142 JTGJVWCOUFQERR-VHSXEESVSA-N 347.379 -0.861 10 10 EBCE CC(=O)C(=O)COC(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1 808545367 XVKLSNNQSKTPCB-AWEZNQCLSA-N 340.376 -0.599 10 10 EBCE Cc1ccc(C(=O)NC[C@@]23COCCN2C(=O)COC3)c(O)c1O 1302561286 IKIBQOKCNRGUDS-INIZCTEOSA-N 336.344 -0.236 10 10 EBCE O=C1N[C@H]2CN(Cc3cc(Br)ccc3O)C[C@H]2NC1=O 1974194300 JAOHTQQIGFRZLJ-AOOOYVTPSA-N 340.177 -0.047 10 10 EBCE Nc1ccc(OCCS(=O)(=O)N2CCS(=O)(=O)CC2)cc1 70490659 POPSOUXZFVODGM-UHFFFAOYSA-N 334.419 -0.292 10 10 EBCE COc1ccc(CNC[C@@H](O)CNC(=O)[C@H]2CCC(=O)N2)cc1C 1667795922 PODILAIADDZAFZ-ZIAGYGMSSA-N 335.404 -0.151 10 10 EBCE O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCCN1CCNCC1 2297455752 ONLJXDBHKAAFGX-UHFFFAOYSA-N 343.387 -0.352 10 10 EBCE CC(=O)C(=O)COC(=O)c1ccccc1NC(=O)Cn1cnnn1 808508504 DZCZIBJOIULGDU-UHFFFAOYSA-N 331.288 -0.373 10 10 EBCE COc1ccc(N2CC[C@H](NC(=O)C[C@H](NC(C)=O)C(N)=O)C2)cc1 855231852 OTFSVVJXWGOJQP-WFASDCNBSA-N 348.403 -0.230 10 10 EBCE COc1ccc(CN[C@H](CO)CNC(=O)[C@@H]2COCCO2)cc1C 1700783242 IQJDKWMJRSFPFE-HOCLYGCPSA-N 338.404 -0.014 10 10 EBCE CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1COc1nnc(=N)[nH]n1 2210647054 PHYTZQQWRNBWTO-SECBINFHSA-N 325.373 -0.391 10 10 EBCE O=C(Cn1cn[nH]c1=O)NCc1ccc(N2CCOCC2)c(F)c1 180538594 STVHFHFQIITBTR-UHFFFAOYSA-N 335.339 -0.137 10 10 EBCE CN(C)c1ccc([C@H](N)CNC(=O)[C@H]2CCN(C)S2(=O)=O)cc1 843298822 QGNNBQWQORIMFY-ZIAGYGMSSA-N 340.449 -0.098 10 10 EBCE C[C@@]1(CO)C[C@H](O)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1O 1645958888 FDAUUCOORPPCMF-HZMBPMFUSA-N 344.389 -0.279 10 10 EBCE COc1ccc(-n2nnnc2CNC[C@@H](O)CNC(=O)C(C)C)cc1 1568548392 FBALJMRURMXSHN-CYBMUJFWSA-N 348.407 -0.106 10 10 EBCE CNCc1ccc(N2CCNC(=O)[C@H]2C(N)=O)c(Br)c1 2184138789 UHCDUGJMNUAVQC-LLVKDONJSA-N 341.209 -0.041 10 10 EBCE COc1ccc(-n2nnnc2CNC[C@H](O)CNC(=O)C(C)C)cc1 1568548395 FBALJMRURMXSHN-ZDUSSCGKSA-N 348.407 -0.106 10 10 EBCE CO[C@]1(C(=O)NCCc2ccc(O)c(O)c2)CCS(=O)(=O)C1 1636022018 CVWIDFXUFASKCE-CQSZACIVSA-N 329.374 -0.040 10 10 EBCE NC(=O)c1cn(C2CN(C(=O)/C=C/c3ccc(O)c(O)c3)C2)nn1 779549924 BWDZWVUGVXASPV-DUXPYHPUSA-N 329.316 -0.115 10 10 EBCE O=C1NCCn2c(CNC(=O)N3Cc4cccc(O)c4C3)nnc21 1254773102 VYUMQRFMPIIJAC-UHFFFAOYSA-N 328.332 -0.048 10 10 EBCE CCC(=O)NC[C@@H](O)CNCc1nnnn1-c1ccc(OC)cc1 1732633393 YZSWENIARMRPKB-LBPRGKRZSA-N 334.380 -0.352 10 10 EBCE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)/C=C/c1ccc(O)c(O)c1 779514714 QNMBZEBIETYADF-PZBABLGHSA-N 347.371 -0.036 10 10 EBCE COc1ccc(N2CCN(C(=O)[C@H](CO)NC(N)=O)CC2)cc1F 1635890217 JVUIBTGTLRGRCX-LBPRGKRZSA-N 340.355 -0.488 10 10 EBCE COc1ccc(N2CCCN(C(=O)C(=O)NC3CNC3)CC2)cc1 842234126 AZQUYPPBNMPLGS-UHFFFAOYSA-N 332.404 -0.178 10 10 EBCE NC(=O)C1CCN(c2ccc(CNC(=O)[C@@H]3CC(=O)N3)cc2)CC1 1645592282 VTNGQDCXPRRHPP-AWEZNQCLSA-N 330.388 -0.107 10 10 EBCE CCOC(=O)c1cnn2c(O)cc(CN3CCOC[C@@H](O)C3)nc12 295552413 KJTIDTQZJWRLCD-NSHDSACASA-N 336.348 -0.195 10 10 EBCE NCc1ccc(N2C[C@H]3NC(=O)C(=O)N[C@@H]3C2)c(Br)c1 2166790751 KFJNPXRHVXJJCS-NXEZZACHSA-N 339.193 -0.289 10 10 EBCE COCC(=O)N[C@H](C)CNCc1nnnn1-c1ccc(OC)cc1 1715912915 FUTHVECFJLSKFU-LLVKDONJSA-N 334.380 -0.088 10 10 EBCE CN(C)c1ccc([C@@H](N)CNC(=O)[C@@H]2CCN(C)S2(=O)=O)cc1 843298819 QGNNBQWQORIMFY-KBPBESRZSA-N 340.449 -0.098 10 10 EBCE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cccc(O)c3O)C[C@@H]12 855958805 MPPQDXIXFFFDFV-WCQGTBRESA-N 327.358 -0.018 10 10 EBCE O=C1N[C@@H]2CN(Cc3ccc(Br)cc3O)C[C@H]2NC1=O 2166790577 IGZVOVGPMJYXPK-NXEZZACHSA-N 340.177 -0.047 10 10 EBCE NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CNC(=O)N3)cc2)C1 252513049 XAQDFJQTLXUHQM-TZMCWYRMSA-N 345.403 -0.314 10 10 EBCE COc1ccc(O)c([C@H](C)NC(=O)[C@H](C)NC(=O)Cn2cnnn2)c1 1465993766 WKLSVXXICQBPLX-UWVGGRQHSA-N 348.363 -0.231 10 10 EBCE CCOC(=O)CN(Cc1ccccc1O)C(=O)CN1CC(=O)NC1=O 819696485 VPRUTKORWKWWBY-UHFFFAOYSA-N 349.343 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YARJPMFOVAQVIF-UHFFFAOYSA-N 334.420 -0.447 10 10 EBCE CC1(C(N)=O)CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 843941542 NXTMHWARLGJCJE-UHFFFAOYSA-N 327.362 -0.289 10 10 EBCE COc1ccc(CNC[C@@H](O)CNC(=O)CS(C)(=O)=O)cc1C 1568550225 UWVBLRFWULNQIU-CYBMUJFWSA-N 344.433 -0.385 10 10 EBCE COc1ccc(N2C(=O)NC(=O)C(=CNC(C)(CO)CO)C2=O)cc1 2313503230 HKPYGMJJHUDLAV-UHFFFAOYSA-N 349.343 -0.505 10 10 EBCE COc1ccc(O)c([C@@H](C)NC(=O)[C@H](C)NC(=O)Cn2cnnn2)c1 1465993767 WKLSVXXICQBPLX-ZJUUUORDSA-N 348.363 -0.231 10 10 EBCE CC(C)(C)OC(=O)N1[C@H](COc2nnc(=N)[nH]n2)CCS1(=O)=O 2210646286 YSEWKLXVBWPRTJ-ZETCQYMHSA-N 346.369 -0.603 10 10 EBCE COc1ccc(-n2nnnc2CNC[C@@H](O)CN(C)C(C)=O)cc1 1734508236 SBOJVNVPPXNBQT-CYBMUJFWSA-N 334.380 -0.400 10 10 EBCE CN(C)c1ccc(CNC(=O)CN2CCO[C@@H](CC(N)=O)C2)cc1 860015984 FWSCEBGENUCECZ-HNNXBMFYSA-N 334.420 -0.055 10 10 EBCE CC(=O)NC[C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CCO1 1329798855 UDVSPNDPHRECLZ-ZDUSSCGKSA-N 347.371 -0.402 10 10 EBCE CC(=O)C(=O)COC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21 808496885 BFDVSYBTLZPFJG-UHFFFAOYSA-N 338.341 -0.231 10 10 EBCE COc1ccc(N2CCN(C(=O)Cn3nnc(N)n3)CC2)cc1F 1595481827 HOXGUTFVVDIWLI-UHFFFAOYSA-N 335.343 -0.248 10 10 EBCE CN(C)S(=O)(=O)N1CC(NC(=O)/C=C/c2ccc(O)c(O)c2)C1 863544267 PIDDOOPNJQGOMD-GQCTYLIASA-N 341.389 -0.282 10 10 EBCE CN(CC(=O)N1CCOCC1)C(=O)C(=O)N1Cc2cccc(O)c2C1 1118937726 LCURTXQLUQMYBR-UHFFFAOYSA-N 347.371 -0.448 10 10 EBCE O=C1N[C@H]2CN(Cc3ccc(Br)cc3O)C[C@H]2NC1=O 1974194275 IGZVOVGPMJYXPK-AOOOYVTPSA-N 340.177 -0.047 10 10 EBCE COc1ccc(N2CCN(C(=O)C(=O)NCCCN)CC2)cc1F 1261382100 AXJDCFZVNNCMDD-UHFFFAOYSA-N 338.383 -0.052 10 10 EBCE O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)NCc1cc(O)ccc1O 1651222167 BBKCMTSNIZLQJF-UXOAXIEHSA-N 346.339 -0.124 10 10 EBCE NC(=O)[C@@H]1CN(c2ccc(CO)cc2Br)C[C@H]1C(N)=O 693377475 CWLKPZPDBXMJLH-RKDXNWHRSA-N 342.193 -0.036 10 10 EBCE CN1CCN(c2ccc(CNC(=O)C(=O)NC3CNC3)cc2)CC1 884692920 DVOUPPVRPCFGOM-UHFFFAOYSA-N 331.420 -0.857 10 10 EBCE COCC(=O)N(C)C1CN(Cc2nnnn2-c2ccc(OC)cc2)C1 1499622575 XFTSIJORFFFPNO-UHFFFAOYSA-N 346.391 -0.040 10 10 EBCE COc1ccc(N2CCN(CCNC(=O)C3=NNC(=O)C3)CC2)cc1 732924358 SLPQGYNXXQEZDB-UHFFFAOYSA-N 345.403 -0.191 10 10 EBCE COc1ccc(N2CC[C@H](NC(=O)c3cn(CC(N)=O)nn3)C2)cc1 855229961 DDEYNLJQCBYIBN-NSHDSACASA-N 344.375 -0.219 10 10 EBCE CC(=O)N[C@]1(CCN=[N+]=[N-])[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O 616589778 OZQPHRBUUJAHNF-VDWIVTDKSA-N 330.341 -0.209 10 10 EBCE COc1cc(C(=O)N[C@H](C)CNC(=O)Cn2ncnn2)cc(OC)n1 1284243309 PPMUYXZLZKVOAP-SECBINFHSA-N 349.351 -0.980 10 10 EBCE Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 12503816 OIFWQOKDSPDILA-RNJXMRFFSA-N 347.224 -0.079 10 10 EBCE in-vitro COCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)C(C)=O)cc1 808499813 NSGOPQMFYGCHOK-UHFFFAOYSA-N 343.357 -0.074 10 10 EBCE COc1cc(C(=O)N[C@H](C)CNC(=O)Cc2nc[nH]n2)cc(OC)n1 1527031717 QPRNNZWQTSIBAZ-SECBINFHSA-N 348.363 -0.306 10 10 EBCE CN(C)S(=O)(=O)N1CC(NC(=O)NCc2c(O)cccc2F)C1 1687212992 RHPJVMIENMNVGZ-UHFFFAOYSA-N 346.384 -0.179 10 10 EBCE COc1cc(N2CC(NS(N)(=O)=O)C2)c([N+](=O)[O-])cc1OC 1640274633 JESZVLOVXRYAQP-UHFFFAOYSA-N 332.338 -0.406 10 10 EBCE NC(=O)c1cn(C2CN(C(=O)/C=C\c3ccc(O)c(O)c3)C2)nn1 779549925 BWDZWVUGVXASPV-RQOWECAXSA-N 329.316 -0.115 10 10 EBCE CN(CCN1CCCS1(=O)=O)C(=O)C(=O)Nc1ccc(N)cc1 843049349 LHCXWLUNCFHWDS-UHFFFAOYSA-N 340.405 -0.299 10 10 EBCE Cn1cc(/C=C/C(=O)NCc2cc(O)ccc2O)c(=O)n(C)c1=O 1471661033 DSGSTHHIXMDIIA-ZZXKWVIFSA-N 331.328 -0.175 10 10 EBCE Nc1ccc(OCCS(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1 88853083 UQSBTJWYQMGZFI-NSHDSACASA-N 332.403 -0.122 10 10 EBCE CC(=O)OC[C@@H]1O[C@@H](O)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O 616626044 PLVPDCSPQJIUQM-KZZRWZIVSA-N 331.281 -0.191 10 10 EBCE CCOC(=O)c1cnn2c(O)cc(COC(=O)CC(=O)NC)nc12 789099220 XYLHRDAWCREOAJ-UHFFFAOYSA-N 336.304 -0.209 10 10 EBCE CNS(=O)(=O)NCC(=O)NCc1ccc2c(c1)CCCN2C 773877977 FTOHQHWKQQXTAL-UHFFFAOYSA-N 326.422 -0.261 10 10 EBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](O)[C@@H](O)C2)c1 1597970821 JTCSHIQOCNWPHE-CKLFPEKLSA-N 344.389 -0.232 10 10 EBCE COc1ccc(N2CC[C@H](NC(=O)Cn3ncn(C)c3=O)C2)cc1 855233609 JAEQQAGQSYEHIB-LBPRGKRZSA-N 331.376 -0.015 10 10 EBCE NS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2cccc(O)c2O)C1 388337576 GDTFVFBJKOZICW-VIFPVBQESA-N 329.378 -0.257 10 10 EBCE CS(=O)(=O)N1CCN(CC(=O)NCc2c(O)cccc2F)CC1 928706102 QFXLRNNAEWZVAG-UHFFFAOYSA-N 345.396 -0.275 10 10 EBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC[C@@H](O)[C@@H](CO)C2)c1 1570401700 MFAQQELQCMKOQI-BXKDBHETSA-N 344.389 -0.421 10 10 EBCE CN(C)CCN(C(=O)c1cc(O)nc(O)c1)[C@@H]1CCS(=O)(=O)C1 170223379 BRKBKDWBFWNNOK-LLVKDONJSA-N 343.405 -0.316 10 10 EBCE Cc1ccc(O)c(N=c2nc(N3CC(O)C3)[nH]c(N3CC(O)C3)n2)c1 1871731852 KZPMKRGWYWFFGS-UHFFFAOYSA-N 344.375 -0.587 10 10 EBCE C[C@H](COc1nnc(=N)[nH]n1)N1CCN(C(=O)OC(C)(C)C)CC1 2213789005 DBIOLVCUIASZRM-SNVBAGLBSA-N 339.400 -0.001 10 10 EBCE COc1ccc(N2CC[C@@H](NC(=O)C[C@H](NC(C)=O)C(N)=O)C2)cc1 855231850 OTFSVVJXWGOJQP-DOMZBBRYSA-N 348.403 -0.230 10 10 EBCE O=C(c1c(F)ccc(O)c1O)N1CCN2[C@@H](CNS2(=O)=O)C1 1641884923 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O=C(C(=O)N1CCN2CCOC[C@H]2C1)N1Cc2cccc(O)c2C1 1351836904 ATNIURHQSTUNEE-CYBMUJFWSA-N 331.372 -0.223 10 10 EBCE COc1cc(C(=O)N[C@H](CO)CNC(=O)c2cn[nH]c2)cc(OC)n1 1337550810 VYEUTIFUABWDQC-NSHDSACASA-N 349.347 -0.657 10 10 EBCE COc1ccc(N2CC[C@@H](NC(=O)CNC(=O)CNC(C)=O)C2)cc1 855231565 WFUAKVDBCOPUNO-CYBMUJFWSA-N 348.403 -0.358 10 10 EBCE COc1cc(C(=O)N[C@@H](C)CNC(=O)c2nnn(C)n2)cc(OC)n1 1720932426 UZKGKXBMODOJKP-QMMMGPOBSA-N 349.351 -0.829 10 10 EBCE N[C@H]1C(=O)Nc2cc(N3C[C@@H](O)[C@H](O)C3)c(Br)cc21 2328968142 GVGBYOMJYZOGOL-GMTAPVOTSA-N 328.166 -0.057 10 10 EBCE COc1ccc(N2CCN(CCNC(=O)C3(O)COC3)CC2)cc1 1627050688 UGWWTNDQCJMWEN-UHFFFAOYSA-N 335.404 -0.305 10 10 EBCE CCN1C(=O)NC(=O)/C(=C/Nc2ccc(S(N)(=O)=O)cc2)C1=O 104935153 XVOAHHDAXDKHCS-YFHOEESVSA-N 338.345 -0.272 10 10 EBCE C[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@H](C(=O)O)[C@@H](C)O 34294280 XVYSGUYPIMZAAK-PJKMHFRUSA-N 326.305 -0.834 10 10 EBCE biogenic Cn1cc(/C=C/C(=O)N2CCOc3ccncc32)c(=O)n(C)c1=O 492103599 OKPFORZTUVNLBB-ONEGZZNKSA-N 328.328 -0.082 10 10 EBCE COc1ccc(CNCCN(C)C(=O)CN2CCNC(=O)C2)cc1C 1317617518 QDGPZVGPBCMCBH-UHFFFAOYSA-N 348.447 -0.017 10 10 EBCE NS(=O)(=O)N1CCC(NC(=O)Cc2ccc(O)c(O)c2)CC1 1586035971 ZQFMRABJXSBREP-UHFFFAOYSA-N 329.378 -0.576 10 10 EBCE Cn1ccn2c(CCNC(=O)Cc3ccc(O)c(O)c3)nnc2c1=O 1644863063 UYVHAKDPIDRXDF-UHFFFAOYSA-N 343.343 -0.259 10 10 EBCE C[C@H](CNC(=O)C(=O)NCc1ccc(N(C)C)cc1)S(N)(=O)=O 781956498 GEDAEETYAGVSCY-SNVBAGLBSA-N 342.421 -0.838 10 10 EBCE CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O)cc1O 1162278744 LAKFGEVLIYZAIO-ZDUSSCGKSA-N 335.360 -0.159 10 10 EBCE COC(=O)[C@@H]1CN(C)C(=O)CN1C(=O)/C=C/c1ccc(O)c(O)c1 1472244641 NVDZCGOXBDQPJH-MALLOTDXSA-N 334.328 -0.047 10 10 EBCE COC(=O)[C@H]1CS(=O)(=O)CCN1Cc1cc2c(cc1O)OCO2 276791623 TUEQJZNBILTJSO-SNVBAGLBSA-N 343.357 -0.107 10 10 EBCE NS(=O)(=O)N1CCC(NC(=O)/C=C\c2ccc(O)c(O)c2)CC1 1642515569 YDIWGKCSKHLPCO-RQOWECAXSA-N 341.389 -0.105 10 10 EBCE CN(C)CCN(C(=O)c1cc(O)nc(O)c1)[C@H]1CCS(=O)(=O)C1 170223381 BRKBKDWBFWNNOK-NSHDSACASA-N 343.405 -0.316 10 10 EBCE CNCc1ccc(N2CCNC(=O)[C@H]2C(N)=O)cc1Br 2184140522 ZZAQRETZWUNLLD-LLVKDONJSA-N 341.209 -0.041 10 10 EBCE COc1cc(C(=O)N[C@@H](C)CNC(=O)CNC(C)=O)cc(OC)n1 1688119833 ZOJTUIYNPBEKFN-VIFPVBQESA-N 338.364 -0.531 10 10 EBCE CC(=O)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCO)s1 808521478 SODSCRWVLASDOG-UHFFFAOYSA-N 335.359 -0.666 10 10 EBCE COCC(=O)NC[C@H](C)NCc1nnnn1-c1ccc(OC)cc1 1317222008 IDBMRRVLSHTDDU-NSHDSACASA-N 334.380 -0.088 10 10 EBCE NC(=O)C[C@H]1CN(C(=O)C(=O)NCCc2ccc(N)cc2)CCO1 861776769 MCETVTALPHJACR-ZDUSSCGKSA-N 334.376 -0.970 10 10 EBCE CC(=O)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C 808521142 IPGIRLBLMYHQTK-QMMMGPOBSA-N 345.377 -0.595 10 10 EBCE NS(=O)(=O)N1CCC(C(=O)NCc2c(O)cccc2O)CC1 1635843299 KZADVKKNDJLMBO-UHFFFAOYSA-N 329.378 -0.371 10 10 EBCE CS(=O)(=O)NC[C@H]1COCCN1C(=O)Cc1ccc(O)c(O)c1 1631353175 HVLOTIPJWKEVBI-NSHDSACASA-N 344.389 -0.583 10 10 EBCE Cn1cc(/C=C\C(=O)NCc2ccc(O)cc2O)c(=O)n(C)c1=O 1639444649 UIDGLOTUYFNXES-XQRVVYSFSA-N 331.328 -0.175 10 10 EBCE 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COc1ccc(CNC(=O)[C@H](C)NC(=O)Cn2cnnn2)c(O)c1 1296968813 SBTSNOXJSNZIPC-VIFPVBQESA-N 334.336 -0.792 10 10 EBCE COc1ccc(CNC[C@H](O)CNC(=O)[C@@H]2CCNC2=O)cc1C 1699056199 YMXJGDIXZFWWTQ-UONOGXRCSA-N 335.404 -0.294 10 10 EBCE COc1ccc(N2CC[C@H](NC(=O)C(=O)N[C@@H]3CCNC3)C2)cc1 851687852 JONAAADYAVKNJR-OLZOCXBDSA-N 332.404 -0.132 10 10 EBCE COc1cc(C(=O)N[C@@H](CO)CNC(=O)[C@@H](C)OC)cc(OC)n1 1735244518 AIHYJXAVLHNMDG-MWLCHTKSSA-N 341.364 -0.659 10 10 EBCE COC(=O)c1cc(OCC(=O)N2CCNC(=O)C2)ccc1N(C)C 865396376 QKAZKUVERJCFDT-UHFFFAOYSA-N 335.360 -0.124 10 10 EBCE COc1ccc(CN[C@H](CO)CNC(=O)Cn2ncnn2)cc1C 1734365842 JRYXTGADYDYDTF-ZDUSSCGKSA-N 334.380 -0.743 10 10 EBCE Cc1nn(C)c2c1N(C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O)CCO2 757560202 KPSBTJADZJFYNP-WAYWQWQTSA-N 345.359 -0.435 10 10 EBCE CS(=O)(=O)N1CCN(CC(=O)NCc2c(O)cccc2O)CC1 1156885663 LTWAZBGFWOERMQ-UHFFFAOYSA-N 343.405 -0.709 10 10 EBCE NCc1ccc(N2CCNC(=O)[C@@H]2C(N)=O)c(Br)c1 2127701356 NQMMVAHVASOCMO-JTQLQIEISA-N 327.182 -0.302 10 10 EBCE 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COc1ccc(-n2nnnc2CNC[C@@H](C)NC(=O)CC(N)=O)cc1 1497799517 DHALVVOMOWRGTP-SNVBAGLBSA-N 347.379 -0.859 10 10 EBCE COc1cc(C(=O)N[C@H](CO)CNC(=O)[C@@H]2C[C@H]2C)cc(OC)n1 1572344136 CEXDBWHNEXJRBI-ADEWGFFLSA-N 337.376 -0.038 10 10 EBCE CS(=O)(=O)CS(=O)(=O)N1CCN(c2ccc(N)cc2)CC1 129940123 BZOWNMKPISOANB-UHFFFAOYSA-N 333.435 -0.277 10 10 EBCE COc1ccc(CNC[C@@H](O)CNC(=O)Cn2cncn2)cc1C 1497114545 PJAVSVMVDUCMCP-CQSZACIVSA-N 333.392 -0.138 10 10 EBCE N[C@H]1C(=O)Nc2cc(N3CC(O)(CO)C3)c(Br)cc21 2115314517 RWDBPEFFONVEKF-SNVBAGLBSA-N 328.166 -0.056 10 10 EBCE CNC(=O)NCC(=O)NC[C@@H](CO)NCc1ccc(OC)c(C)c1 1486002225 MUFVGWKHUYDSPG-ZDUSSCGKSA-N 338.408 -0.501 10 10 EBCE NC(=O)CCC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1645139877 UXOBCLWDVLYQMP-UHFFFAOYSA-N 339.417 -0.197 10 10 EBCE CN1CCN(c2ccc(CNC[C@@H](O)CS(C)(=O)=O)cc2)CC1 922824977 XVPMFKKBKCENAK-MRXNPFEDSA-N 341.477 -0.067 10 10 EBCE COc1ccc(-n2nnnc2CNC[C@H](O)CNC(=O)C2CC2)cc1 1272352147 RKWZVXMKLYRCAK-ZDUSSCGKSA-N 346.391 -0.352 10 10 EBCE CC[C@H](C)N1C(=O)C(=CNN2CCN(C)CC2)C(=O)NC1=S 2296110301 LVENRHSKQIBCMG-JTQLQIEISA-N 325.438 -0.336 10 10 EBCE O=C(CNC(=O)Cc1ccc(O)c(O)c1)NCCN1CCOCC1 1628112442 MSYBBNLMTLFKLA-UHFFFAOYSA-N 337.376 -0.795 10 10 EBCE CC(C)(C)OC(=O)N1CCOC[C@H](COc2nnc(=N)[nH]n2)C1 2210648228 AQTXCAITQSMDFN-SECBINFHSA-N 326.357 -0.059 10 10 EBCE COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)Cc1ccc(O)c(O)c1 1636728807 CFQRUISNSAZMRG-SNVBAGLBSA-N 343.357 -0.561 10 10 EBCE O=C(Cc1ccc(O)c(O)c1)NC[C@@]12COCCN1C(=O)COC2 1642872541 KTDXAJDTGJSNAW-INIZCTEOSA-N 336.344 -0.616 10 10 EBCE COC(=O)[C@H](Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)N(C)C1=O 2296565431 XJXZFDUERCLKEQ-LBPRGKRZSA-N 347.327 -0.342 10 10 EBCE CN(C)c1ccc([C@@H](NC(=O)CNC(=O)CN)c2nccn2C)cc1 1866015267 XOVZHTVSWHNKKN-MRXNPFEDSA-N 344.419 -0.233 10 10 EBCE CNS(=O)(=O)CC(=O)N[C@H]1CCN(c2ccc(OC)cc2)C1 855232638 VXMFZRBVUXKQAR-NSHDSACASA-N 327.406 -0.061 10 10 EBCE Nc1nnn(CC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)n1 1465423790 ZSBQLPPHGMDEJC-UHFFFAOYSA-N 349.370 -0.328 10 10 EBCE O=C(Cn1c(O)nnc1O)NCc1ccc(N2CCC(O)CC2)cc1 1585539986 ZVVQNJSLILOTRD-UHFFFAOYSA-N 347.375 -0.033 10 10 EBCE C[C@H](NCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1O 1620505232 SKUONBOJYQQGIC-VIFPVBQESA-N 332.360 -0.095 10 10 EBCE N[C@@H]1C(=O)Nc2cc(N3C[C@@H](O)[C@H](O)C3)c(Br)cc21 300133269 GVGBYOMJYZOGOL-MXWKQRLJSA-N 328.166 -0.057 10 10 EBCE CC(=O)N[C@@]1(CCN=[N+]=[N-])[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O 616589734 OZQPHRBUUJAHNF-CJJWORHMSA-N 330.341 -0.209 10 10 EBCE COc1ccc(-n2nnnc2CNC[C@H](O)CN(C)C(C)=O)cc1 1734508237 SBOJVNVPPXNBQT-ZDUSSCGKSA-N 334.380 -0.400 10 10 EBCE COc1cc(C(=O)N[C@@H](CO)CNC(=O)c2cc[nH]n2)cc(OC)n1 1510855443 ZZHQCJOEQJCGCG-SNVBAGLBSA-N 349.347 -0.657 10 10 EBCE NCc1cc(F)c(N2C[C@H](O)[C@H](O)[C@H]2CO)cc1Br 2136346442 YYKOTMMWVPGQFR-GRYCIOLGSA-N 335.173 -0.050 10 10 EBCE CCOC(=O)Cn1nnc(N=Nc2nnn(CC(=O)OCC)n2)n1 254845665 OUXVFWCEBYTGJJ-UHFFFAOYSA-N 338.288 -0.799 10 10 EBCE CCOC(=O)c1cnn2c(O)cc(CN3CC(C)(C(N)=O)C3)nc12 829065055 OGCOHZXRPOTJPK-UHFFFAOYSA-N 333.348 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CN(C)c1ccc(CNC(=O)C(=O)N2CC[C@H](NC(N)=O)C2)cc1 1321419542 HWWNEAJSDCTCQX-LBPRGKRZSA-N 333.392 -0.362 10 10 EBCE N[C@H]1C(=O)Nc2cc(N3CC(=O)NC(=O)C3)c(Br)cc21 118712650 YGOMXPBXTKPMMU-LLVKDONJSA-N 339.149 -0.136 10 10 EBCE CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H](CO)NC(N)=O 1587456521 YOBUFTRKCWTCMI-CQSZACIVSA-N 336.392 -0.489 10 10 EBCE CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H](N)CN(C)C)cc2)CC1 876909977 OBALITYBUJECON-KRWDZBQOSA-N 347.463 -0.140 10 10 EBCE CN1CC[C@@H](C(=O)OCC(=O)c2ccc(O)c(O)c2)S1(=O)=O 830170135 IKSHPGBTLSNFEE-LBPRGKRZSA-N 329.330 -0.142 10 10 EBCE COc1ccc(CN[C@@H](CO)CNC(=O)Cn2cncn2)cc1C 1486059424 QTIXNTXYVAPNNR-CQSZACIVSA-N 333.392 -0.138 10 10 EBCE O=C(NCc1ccccc1O)NC[C@]12COCCN1C(=O)COC2 1675301044 ANYGBHCZKJGALX-MRXNPFEDSA-N 335.360 -0.181 10 10 EBCE COc1ccc(N2CCN(CCNC(=O)Cn3ncnn3)CC2)cc1 1123630555 GWKLWRAIMKWKHL-UHFFFAOYSA-N 345.407 -0.380 10 10 EBCE NS(=O)(=O)NC1CN(C(=O)c2cc3cc(O)c(O)cc3s2)C1 1150087685 REPAHBDDWASPPM-UHFFFAOYSA-N 343.386 -0.070 10 10 EBCE 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