smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(/C=N/NC(=O)Cn2nnnc2N)cc(Br)c1O 2319262 AWQIYSVVFFGFPX-LNKIKWGQSA-N 370.167 -0.118 50 40 FBGB N#CCC(=O)N/N=C1\C(=O)NC(=O)C(=O)[C@H]1c1nc2ccccc2s1 104278199 RQLZOGZUNJPJSN-XLUTVVKMSA-N 355.335 -0.009 50 40 FBGB COc1ccccc1NCC(=O)NNC=C1C(=O)N(C)C(=O)N(C)C1=O 6922957 VOTQQSOGYVGUJI-UHFFFAOYSA-N 361.358 -0.338 50 40 FBGB [O-][n+]1onc(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CCl)c1CCl 100927983 BANNXXVGFQDFFY-UHFFFAOYSA-N 351.062 -0.638 50 40 FBGB C/C(N)=C(\C#N)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 105496866 DBBSHOUKGVJEIF-QBFSEMIESA-N 350.400 -0.042 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@H](NNc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 36644259 IQTCQCAMGSVUSP-DXWTWGPWSA-N 374.397 -0.446 50 40 FBGB CC(=O)N[C@@H](C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12)C(C)C 15939941 DVPOIFCVWMPIDM-CYBMUJFWSA-N 359.386 -0.145 50 40 FBGB CCCn1c(SCC(=O)NNC(C)=O)nc2c1c(=O)n(C)c(=O)n2C 880889 PUGLYVDUIJESKW-UHFFFAOYSA-N 368.419 -0.897 50 40 FBGB O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Br 1062234 MKILZBHWQVCUIV-PJQLUOCWSA-N 367.163 -0.217 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@H](NNc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 36644261 IQTCQCAMGSVUSP-JFBPSJKJSA-N 374.397 -0.446 50 40 FBGB CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO)cc1 15133715 LIQQPDVJLCCLSE-KEBDBYFISA-N 363.374 -0.426 50 40 FBGB COc1cc([C@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)ccc1OCC(N)=O 9556260 URMHGUJSWVEAKZ-ZDUSSCGKSA-N 369.337 -0.139 50 40 FBGB N=C1O[C@@H](c2ccccc2Cl)C(=N\NC(=O)NN)/C1=N/NC(=O)NN 102308243 DPWJWJGILUCACI-KDZYNLRRSA-N 367.757 -0.554 50 40 FBGB COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(CC(N)=O)c1ccccc12 2497109 XEDQTLKEYNDKJF-GOSISDBHSA-N 368.349 -0.073 50 40 FBGB Cn1ncc([N+](=O)[O-])c1C(=O)NNC(=O)Cn1cc(Br)cn1 2335695 LPZBKFBDKZKCQQ-UHFFFAOYSA-N 372.139 -0.252 50 40 FBGB NNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1 13285034 VMTZAEQNJVCVTC-ZDUSSCGKSA-N 360.374 -0.647 50 40 FBGB Cc1c(C(=O)NNC(=O)c2nn(C)cc2Cl)nnn1-c1nonc1N 15188506 DKDKDHUXGDHIQO-UHFFFAOYSA-N 366.729 -0.997 50 40 FBGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H]2CCCO2)cc1 9378016 XRRURKVECCULHV-CYBMUJFWSA-N 355.416 -0.058 50 40 FBGB Cc1[nH]nc2c1[C@@]1(C(=O)N2CC(N)=O)C(C#N)=C(N)Oc2ccccc21 4454283 AVLGELLQXFJJFG-KRWDZBQOSA-N 350.338 -0.078 50 40 FBGB NC(=O)[C@H]1CC(C(=O)NNC(=O)c2cccnc2)=NN1c1ccccc1 32770814 QKEYIPSZFLSSAH-CQSZACIVSA-N 352.354 -0.037 50 40 FBGB CCN(CC)c1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1 941216 AHRJXHVKSDTCJU-GIJQJNRQSA-N 359.390 -0.133 50 40 FBGB Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C\c2ccco2)n(C)c1=O 5126123 INCWORRWYQSHJM-WSXRBORPSA-N 356.342 -0.158 50 40 FBGB CC/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1 20129956 PXHIOCZOJKSWTQ-CXUHLZMHSA-N 363.382 -0.420 50 40 FBGB Cn1c(=O)c2nc(NNC(=O)c3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O 3190327 FPVVNMCCYOPHOE-UHFFFAOYSA-N 371.313 -0.308 50 40 FBGB C[C@H](Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)NN 1443456 AKOUGSNOSMHHSD-JTQLQIEISA-N 369.451 -0.985 50 40 FBGB Cc1cn([C@@H]2C[C@H](O)[C@H](CNC(=O)CBr)O2)c(=O)[nH]c1=O 5706828 ADGOHIZJIRUSTK-NRPADANISA-N 362.180 -0.995 50 40 FBGB NC(=O)COc1ccc(/C=N/NC(=O)C(=O)NCc2ccncc2)cc1 59959917 VUTNOKOZEWCGHD-UFFVCSGVSA-N 355.354 -0.288 50 40 FBGB Cc1ccc(C(=O)NNC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1 26146594 GJKHWNOHOANTJL-UHFFFAOYSA-N 369.447 -0.227 50 40 FBGB CNS(=O)(=O)c1ccc(S(=O)(=O)NNC(=O)c2cccn2C)cc1 12984336 KWPRSNWRHZOFCE-UHFFFAOYSA-N 372.428 -0.444 50 40 FBGB COc1ccc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)c(OC)c1 1911045 PTUIBJDUAZOQNI-LBBJYAOWSA-N 362.346 -0.574 50 40 FBGB O=C(CNC(=O)c1ccco1)NNC(=O)Cn1nnc(-c2ccccc2)n1 9438795 FDMCVQFUPLCHAV-UHFFFAOYSA-N 369.341 -0.490 50 40 FBGB CN(C)S(=O)(=O)N1CCN(C(=O)NNC(=O)c2cccs2)CC1 26146651 ZISXDZXZYAKUOT-UHFFFAOYSA-N 361.449 -0.474 50 40 FBGB O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 9317412 PJRLFSPWYDHYGI-YIXHJXPBSA-N 366.315 -0.686 50 40 FBGB CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c2ccccc21 718001 KWCNJGIYSDMLSS-KRWDZBQOSA-N 351.322 -0.198 50 40 FBGB CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1C[N+](C)(C)CC 1248263 BNLGEGURSCPSLV-UHFFFAOYSA-O 352.459 -0.180 50 40 FBGB O=C1NC(=O)C(=NNC(=O)c2cc(Br)ccc2O)C(=O)N1 6414084 VMZWTSWRJAQNFA-UHFFFAOYSA-N 355.104 -0.394 50 40 FBGB CN(C)Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N 1810110 SBJKGTLNEDMGGW-REZTVBANSA-N 371.361 -0.236 50 40 FBGB O=C(NNc1ccccc1)[C@H]1O[C@@H](NNc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 226051139 IQTCQCAMGSVUSP-IQWQSGHPSA-N 374.397 -0.446 50 40 FBGB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NN 1579887 UHBQBUZMKXTUBG-STQMWFEESA-N 366.418 -0.411 50 40 FBGB CCOC(=O)NN(C(=O)OCC)c1c(N(C)NC(C)=O)[nH]c(N)nc1=O 1769546 WZAMLFHJFFZAQC-UHFFFAOYSA-N 371.354 -0.537 50 40 FBGB O=C(CCn1cc([N+](=O)[O-])cn1)NNC(=O)CCn1ccc([N+](=O)[O-])n1 2739503 FRROHLZLXKZJEL-UHFFFAOYSA-N 366.294 -0.476 50 40 FBGB CC1(CC(=O)NNC(=O)[C@@H](CC(=O)O)NCc2ccco2)OCCO1 4616642 RCYXHFYPMHYCIA-LLVKDONJSA-N 355.347 -0.487 50 40 FBGB NC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1 95115768 JYRFGTGCTHYULU-LLVKDONJSA-N 352.778 -0.320 50 40 FBGB Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccccc2)n(C)c1=O 13144521 HGCGRFPGSORZEN-VXLYETTFSA-N 354.370 -0.026 50 40 FBGB biogenic COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(C(N)=O)cc1 14921883 XDVJHNDOBPKAOT-KEBDBYFISA-N 363.374 -0.631 50 40 FBGB C#CCOC(=O)NNC(=O)c1cccc(C(=O)NNC(=O)OCC#C)c1 9703677 IYMYIUZUQZSMNR-UHFFFAOYSA-N 358.310 -0.305 50 40 FBGB biogenic Cc1cc(=O)n2ncnc2n1CC(=O)NNC(=S)NCc1ccccc1 2581628 AEAFYNMRHLBWOP-UHFFFAOYSA-N 371.426 -0.105 50 40 FBGB CC(C)Nc1nc(Oc2ccc(OCC(=O)NN)nn2)nc(N(C)C)n1 26807416 CDYFHPVNDIPEQC-UHFFFAOYSA-N 363.382 -0.291 50 40 FBGB COc1ccc(/C=N/NC(=O)[C@@H](C)Nc2n[nH]c(=O)[nH]c2=O)c(OC)c1 1916739 PTUIBJDUAZOQNI-XUNMKLQISA-N 362.346 -0.574 50 40 FBGB COc1ccc(/C=C/C(=O)NCC(=O)N/N=C2/C(=O)NC(=O)N=C2O)cc1 6924735 GBKONCMXRQPZQI-QPJJXVBHSA-N 373.325 -0.497 50 40 FBGB O=C(CNC(=O)c1ccco1)NNC(=O)CN1C(=O)COc2ccccc21 8106708 IEXJHFGUNQMGBS-UHFFFAOYSA-N 372.337 -0.418 50 40 FBGB NNC(=O)C[C@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O 5377062 SHYHKMFMENENCL-WVZVXSGGSA-N 366.031 -0.785 50 40 FBGB COc1cc(/C=N/NC(=O)Cn2[nH]nnc2=N)cc(OC)c1OC(C)=O 408973306 AMTSPSXEGBSXLK-OMCISZLKSA-N 363.334 -0.822 50 40 FBGB COc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCC(=O)O 408996246 OZCBTPOCPCQTDD-MFOYZWKCSA-N 351.359 -0.059 50 40 FBGB CC(=O)NNC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2 1357548 YVMVUFJSLDSCIB-UHFFFAOYSA-N 350.360 -0.307 50 40 FBGB O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccccc1O 408729220 BJYZEIDJOXOIMB-OMCISZLKSA-N 372.370 0.307 50 40 FBGB C[N+](C)(C)CC(=O)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O 1614031 YHXPSWBKEOKCIJ-UHFFFAOYSA-O 367.213 -0.913 50 40 FBGB COc1ccc(-n2nnnc2SCC(=O)NNC(C)=O)c(OC)c1 932212 MUVIYAYOAPAMCW-UHFFFAOYSA-N 352.376 -0.061 50 40 FBGB COc1cc(/C=C/C=O)cc(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59206623 OYTCTPHTVUEGCL-QNHGNZIUSA-N 370.354 -0.905 50 40 FBGB in-vitro CC(C)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)NN 4921555 YYFPWAUGHDHWNS-BNOWGMLFSA-N 366.418 -0.207 50 40 FBGB CCOC(=O)NNC(=O)N[P@](=O)(NC(=O)NOC)NC(=O)OCC 95827694 AWIJASSTGJLNDU-DEOSSOPVSA-N 370.259 -0.339 50 40 FBGB N#CCC(=O)N/N=C1/C(=O)NC(=O)C(=O)[C@H]1c1nc2ccccc2s1 102937677 RQLZOGZUNJPJSN-UJUVVDQMSA-N 355.335 -0.009 50 40 FBGB O=C(NNC(=O)[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CC1 72306996 SSCJOZIIGPKDMI-CQSZACIVSA-N 371.397 -0.319 50 40 FBGB Cc1ccc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 15913757 ZSFYATKMZNWGOG-UHFFFAOYSA-N 370.369 -0.797 50 40 FBGB Cn1c2c(c(=O)n(C)c1=O)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2 714333 NWAXQIGOONAAQX-QGZVFWFLSA-N 351.322 -0.592 50 40 FBGB biogenic,in-vitro O=C(CN1CCOCC1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 15018801 ZSSXSGAAQRNXME-VGOFMYFVSA-N 353.291 -0.009 50 40 FBGB O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)[C@H]1COc2ccccc2O1 32744456 VIHISQCJMDOKHX-GXFFZTMASA-N 354.384 -0.201 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@H](NNc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 105729688 IQTCQCAMGSVUSP-UJHHCITNSA-N 374.397 -0.446 50 40 FBGB CCN1CCN(CC(=O)NNC(=O)Cc2ccc(Cl)cc2)C(=O)C1=O 45877116 ATQKXPQYGGPAMA-UHFFFAOYSA-N 366.805 -0.279 50 40 FBGB COc1cccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])c1 3912702 WWNFAYHXNWCLSF-UHFFFAOYSA-N 361.318 -0.151 50 40 FBGB Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2 714334 NWAXQIGOONAAQX-KRWDZBQOSA-N 351.322 -0.592 50 40 FBGB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H]2CCCO2)cc1 9378015 XRRURKVECCULHV-ZDUSSCGKSA-N 355.416 -0.058 50 40 FBGB Cn1cc(I)c(C(=O)NNC(=O)c2ccnn2C)n1 997286 HACLCBJYFMZKIL-UHFFFAOYSA-N 374.142 -0.167 50 40 FBGB O=C(NNC(=O)C1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 10025145 YNUPIRKIIJCFCD-UHFFFAOYSA-N 370.431 -0.013 50 40 FBGB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52C[C@@H](O)[C@H](Br)C[C@]412 104286554 PTTZJHLSCTUXKF-ZDUMDSEISA-N 366.215 -0.146 50 40 FBGB CC(=O)N[C@H]1[C@@H](Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4975547 NAYYKQAWUWXLPD-MRTXSQPYSA-N 365.766 -0.119 50 40 FBGB O=S1(=O)C[C@H](Cl)[C@H](OCO[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1 4979565 VICACQLHCCTWRD-RBXMUDONSA-N 353.245 -0.214 50 40 FBGB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN)c(OC)c1 6263530 ZWCVLTCQDYHBMN-CQSZACIVSA-N 364.358 -0.135 50 40 FBGB COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCO2 100530237 DKCMLTRAPFOTES-VXLYETTFSA-N 364.358 -0.001 50 40 FBGB COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc2ccccc2c1 4957267 ROQLIMPCPKBVPW-UHFFFAOYSA-N 351.384 -0.088 50 40 FBGB CCn1nc(C(=O)NNC(=O)c2nccnc2N)c2ccccc2c1=O 14044364 BPSONDDQDRGJQJ-UHFFFAOYSA-N 353.342 -0.137 50 40 FBGB COc1cc(/C=N/NC(=O)Cn2nnc(N)n2)cc(Br)c1O 1243045 WXNZXAZIYYYXSC-LNKIKWGQSA-N 370.167 -0.118 50 40 FBGB CN1CCN(CCC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 18192620 XWABBOIYMOZHAD-UHFFFAOYSA-N 371.419 -0.458 50 40 FBGB CS(=O)(=O)SCCN1CCN(CCSS(C)(=O)=O)CC1 22028386 LSHNPHLFPWMMQC-UHFFFAOYSA-N 362.564 -0.010 50 40 FBGB in-vitro CC(=O)N[C@@H](C(=O)NNC(=O)c1csc(N2CCOCC2)n1)C(C)C 12801658 CVYAYFJMYNPNGQ-GFCCVEGCSA-N 369.447 -0.099 50 40 FBGB CCOC(=O)NNC(=O)OCCOCCOC(=O)NNC(=O)OCC 100342499 NYUIZQQQAYUWBO-UHFFFAOYSA-N 366.327 -0.222 50 40 FBGB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NNC(=O)c1ccccn1 12457648 NFWAAEGFXDEAES-UHFFFAOYSA-N 353.338 -0.064 50 40 FBGB Cn1nc(C(=O)NNC(=O)C(=O)NCc2ccco2)c2ccccc2c1=O 7003028 GWUSRJJTNZWQGW-UHFFFAOYSA-N 369.337 -0.396 50 40 FBGB COC(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 2632838 QNWDQVNXSWTCBY-UHFFFAOYSA-N 361.351 -0.153 50 40 FBGB O=S1(=O)C[C@H](OCO[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1 4979564 VICACQLHCCTWRD-XSPKLOCKSA-N 353.245 -0.214 50 40 FBGB CC(=O)N[C@H](C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12)C(C)C 15939942 DVPOIFCVWMPIDM-ZDUSSCGKSA-N 359.386 -0.145 50 40 FBGB C=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 6295748 ZVKPLOMDHWNBFL-UDWIEESQSA-N 374.397 -0.324 50 40 FBGB Nc1nc(N)nc(NCCSSCCNc2nc(N)nc(N)n2)n1 5371902 NOMMEZDOLYKVTB-UHFFFAOYSA-N 370.472 -0.709 50 40 FBGB COc1ccc(C(=O)NNC(=O)CSc2nnnn2C)cc1OC 9635065 BALZBSMFXOBEPA-UHFFFAOYSA-N 352.376 -0.219 50 40 FBGB C[C@@H](Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)NN 1443457 AKOUGSNOSMHHSD-SNVBAGLBSA-N 369.451 -0.985 50 40 FBGB Cn1c(=O)n(CC(=O)NN)c(=O)c2c1nc1n2CCCN1c1ccccc1 12373951 MLEORXRSRPUGEG-UHFFFAOYSA-N 369.385 -0.572 50 40 FBGB O=C(CSC(=S)N1CCCC1)NNC=C1C(=O)NC(=S)NC1=O 9705443 LDLVYYFBVGLDKE-UHFFFAOYSA-N 373.485 -0.864 50 40 FBGB O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)[C@@H]1COc2ccccc2O1 32744455 VIHISQCJMDOKHX-MFKMUULPSA-N 354.384 -0.201 50 40 FBGB CN1C(=O)C[C@H](CNC(=O)c2cc(B(O)O)ccc2F)[C@H]1c1cnn(C)c1 585001447 WGZBLJZNNKUEED-HWPZZCPQSA-N 374.181 -0.812 50 40 FBGB CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@@H](NNC(N)=O)CN1C(=O)OCC 4972500 QLJOUGDHTWYTIV-GUBZILKMSA-N 360.367 -0.889 50 40 FBGB Nc1nccnc1C(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1 10139815 PBZQCRQEWCHIAP-UHFFFAOYSA-N 360.286 -0.415 50 40 FBGB O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)[C@@H]1COc2ccccc2O1 32744454 VIHISQCJMDOKHX-GWCFXTLKSA-N 354.384 -0.201 50 40 FBGB C=CCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 6295754 RBNKSVBURLXHCT-UDWIEESQSA-N 374.397 -0.324 50 40 FBGB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C(N)=O 13865384 JFCSHXMHEAGXLU-UHFFFAOYSA-N 359.433 -0.952 50 40 FBGB O=C(Cn1ncn2nccc2c1=O)N/N=C/c1ccn(CC(F)(F)F)n1 575432054 VOLFOCAAGZMKEC-YAXRCOADSA-N 368.279 -0.200 50 40 FBGB CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H](NNC(N)=O)CN1C(=O)OCC 4972498 QLJOUGDHTWYTIV-UTLUCORTSA-N 360.367 -0.889 50 40 FBGB CNC(=O)c1nnn(-c2ccc(Br)cc2)c1CC(=O)NN 27516695 QFQXUEGDNSEQJU-UHFFFAOYSA-N 353.180 -0.078 50 40 FBGB C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 36073982 RYJVUXZLNMOUIL-DXOCJUPFSA-N 363.290 -0.977 50 40 FBGB Cc1[nH]nc2c1[C@]1(C(=O)N2CC(N)=O)C(C#N)=C(N)Oc2ccccc21 4454282 AVLGELLQXFJJFG-QGZVFWFLSA-N 350.338 -0.078 50 40 FBGB C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cn1ccc(=O)[nH]c1=O 12985297 VVOQMNMWARLUAG-SECBINFHSA-N 350.306 -0.709 50 40 FBGB COC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@]12C(C#N)=C(N)Oc1ccccc12 4517129 DVAJIQOJGOBGSN-GOSISDBHSA-N 368.349 -0.215 50 40 FBGB CC(C)=NNC(=O)CNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 14921871 YYTUELYUCDVKRA-UHFFFAOYSA-N 371.375 -0.499 50 40 FBGB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52C[C@@H](O)[C@H](Br)C[C@]412 104286544 PTTZJHLSCTUXKF-IYIJIKQASA-N 366.215 -0.146 50 40 FBGB C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)Cn1nc([N+](=O)[O-])cc1C 25581798 KYZSLYNXMKWOFP-NTUHNPAUSA-N 351.283 -0.208 50 40 FBGB C/C(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)=N\NC(=O)C(=O)NCCO 14922658 JEHQLWRVTVCKAQ-VCHYOVAHSA-N 365.346 -0.168 50 40 FBGB O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OCCOCCOCCO)C1 217418338 SLLJUNKVHKSJQD-NXEZZACHSA-N 361.869 -0.693 50 40 FBGB COC(=O)[C@@H](CSSC[C@@H](NC(C)=O)C(=O)OC)NC(C)=O 4982931 ZTTORBNKJFMGIM-NXEZZACHSA-N 352.434 -0.277 50 40 FBGB Cn1nnnc1SCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1 12787107 RSPKKNGMYPFVOA-JTQLQIEISA-N 350.360 -0.710 50 40 FBGB CCOc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1O 1776952 JTFJOAISJKWGEI-CAOOACKPSA-N 362.346 -0.485 50 40 FBGB Nc1nc(N)nc(CSCC(=O)NNC(=O)c2ccc(F)cc2)n1 14201820 ZOLPNSZQEGEYDO-UHFFFAOYSA-N 351.367 -0.131 50 40 FBGB O=C1NC[C@H](C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c2ccccc21 1261788634 CXYBNLHRFKEUER-CABZTGNLSA-N 351.384 -0.904 50 40 FBGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NC(C)C)cc1 58873504 RTDKQCXOKJHQNY-VXLYETTFSA-N 364.402 -0.197 50 40 FBGB COc1cc(/C=N/NC(=O)Cn2nnnc2N)c(Br)cc1O 107771790 GTTZXYMKYIIULI-LNKIKWGQSA-N 370.167 -0.118 50 40 FBGB CC(C)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)NN 4921554 YYFPWAUGHDHWNS-XBFCOCLRSA-N 366.418 -0.207 50 40 FBGB CC(=O)N[C@@H]1[C@H](Cl)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2545103 NAYYKQAWUWXLPD-HTVCTNPSSA-N 365.766 -0.119 50 40 FBGB Cc1n[nH]c2c1[C@]1(C(=O)N(CC(N)=O)c3ccccc31)C(C#N)=C(N)O2 18052677 JNOCXBJZRYSWHW-QGZVFWFLSA-N 350.338 -0.078 50 40 FBGB Cc1cc(S(=O)(=O)/N=C(\NN)NCC(=O)NN)c(S)cc1Cl 5856324 XFGVBGKFYKDGTG-UHFFFAOYSA-N 366.856 -0.975 50 40 FBGB CNS(=O)(=O)c1cc(C(=O)NNC(=O)Cc2ccccc2)n(C)c1 29689639 UHGCVRDRAJBTLI-UHFFFAOYSA-N 350.400 -0.063 50 40 FBGB COC(=O)c1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO 108332044 LZRXLUBOPWRAKN-VXLYETTFSA-N 364.358 -0.598 50 40 FBGB O=C(NNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccc(O)cc1 226859739 VWUDJDHTYFNPPC-UHFFFAOYSA-N 361.335 -0.101 50 40 FBGB O=C(CNC(=O)c1ccco1)NNC(=O)c1n[nH]c(=O)c2ccccc12 5267850 VUAIMSKQHQCHGI-UHFFFAOYSA-N 355.310 -0.293 50 40 FBGB COC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@@]12C(C#N)=C(N)Oc1ccccc12 4517128 DVAJIQOJGOBGSN-SFHVURJKSA-N 368.349 -0.215 50 40 FBGB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13C[C@@H](O)[C@H](Br)C[C@@]53[C@H]42 104286549 PTTZJHLSCTUXKF-LBRQFGNVSA-N 366.215 -0.146 50 40 FBGB COCCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(N)=O)cc1 408833708 UQCBILVHINSUHF-GRSHGNNSSA-N 350.375 -0.456 50 40 FBGB CCOC(=O)NNC(=O)N[P@@](=O)(NC(=O)NOC)NC(=O)OCC 100342494 AWIJASSTGJLNDU-XMMPIXPASA-N 370.259 -0.339 50 40 FBGB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Cl 4975544 NAYYKQAWUWXLPD-HPCHECBXSA-N 365.766 -0.119 50 40 FBGB CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c2ccccc21 12427732 RLYDBVZRVKRQJL-GOSISDBHSA-N 365.349 -0.567 50 40 FBGB C/C=C/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1 19943451 QXXRHIZBOZSHTF-PCSFBJKQSA-N 361.366 -0.644 50 40 FBGB O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1 409262417 IPDXQUUJGKUJHH-LDADJPATSA-N 363.374 -0.117 50 40 FBGB O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)C[C@@H]1CCS(=O)(=O)C1 8763861 BXMCFJWXSFJZEH-JTQLQIEISA-N 371.371 -0.054 50 40 FBGB CN(C)Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N 2367589 KTWHXXFFWKBNIR-REZTVBANSA-N 356.350 -0.547 50 40 FBGB Cc1cn([C@@H]2C[C@@H](O)[C@H](CNC(=O)CBr)O2)c(=O)[nH]c1=O 5706830 ADGOHIZJIRUSTK-WEDXCCLWSA-N 362.180 -0.995 50 40 FBGB Cc1cn([C@H]2C[C@@H](O)[C@H](CNC(=O)CBr)O2)c(=O)[nH]c1=O 5706831 ADGOHIZJIRUSTK-KHQFGBGNSA-N 362.180 -0.995 50 40 FBGB O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)[C@H]1COc2ccccc2O1 32744457 VIHISQCJMDOKHX-ZWNOBZJWSA-N 354.384 -0.201 50 40 FBGB O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)Nc2nc(O)c3nc[nH]c3n2)C1 575421220 INPHJLMPJYOLSR-RFZPGFLSSA-N 362.824 -0.251 50 40 FBGB CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c2ccccc21 718003 KWCNJGIYSDMLSS-QGZVFWFLSA-N 351.322 -0.198 50 40 FBGB COCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)OC)cc1 58873031 WHDSTLNMOZIQGK-ZDLGFXPLSA-N 351.359 -0.159 50 40 FBGB COc1ccc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)cc1OC 59483816 HVZMIPDTFUXJSC-XDHOZWIPSA-N 364.402 -0.398 50 40 FBGB CN(C)Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N 1898152 LKCMNFRRWZTSSD-REZTVBANSA-N 371.361 -0.236 50 40 FBGB CC(=O)NCCC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9455606 JKIDOCVUERVWLU-UHFFFAOYSA-N 370.431 -0.711 50 40 FBGB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NN 1579888 UHBQBUZMKXTUBG-OLZOCXBDSA-N 366.418 -0.411 50 40 FBGB O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1cccc(O)c1 408732353 UXZUGXVOUJPORU-OMCISZLKSA-N 372.370 0.307 50 40 FBGB Cc1c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnn1-c1nonc1N 38160060 AFBZYOCVJAIHPP-PJQLUOCWSA-N 373.289 -0.081 50 40 FBGB COc1ccccc1C(=O)NCC(=O)NNc1ncnc(N)c1[N+](=O)[O-] 3912700 XMOUTNFNSYYHJF-UHFFFAOYSA-N 361.318 -0.151 50 40 FBGB Cc1occc1C(=O)NNC(=O)N1CCN(S(=O)(=O)N(C)C)CC1 40071099 BTNBGMZUZMSOQU-UHFFFAOYSA-N 359.408 -0.634 50 40 FBGB CC(=O)N[C@@H]1[C@@H](Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4975551 NAYYKQAWUWXLPD-QNSTZXKLSA-N 365.766 -0.119 50 40 FBGB C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)C(=O)NCCO 100522835 MRVPKEYFDPLUTP-VXLYETTFSA-N 364.358 -0.613 50 40 FBGB CC1(CC(=O)NNC(=O)[C@H](CC(=O)O)NCc2ccco2)OCCO1 4616643 RCYXHFYPMHYCIA-NSHDSACASA-N 355.347 -0.487 50 40 FBGB CN(C)Cc1c(C(=O)N/N=C/c2ccccc2O)nnn1-c1nonc1N 1795476 ALPYXGJQOQTOJM-REZTVBANSA-N 371.361 -0.236 50 40 FBGB NS(=O)(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1 9335925 MMORCBTYKZCKLO-UHFFFAOYSA-N 371.396 -0.337 50 40 FBGB O=C(N/N=C/c1ccccc1OCC(=O)N1CCOCC1)C(=O)NC1CC1 409265857 UQJJMIYIEGZSSZ-YBFXNURJSA-N 374.397 -0.347 50 40 FBGB O=C(CSc1nc(O)cc(=O)[nH]1)NNC(=O)c1cccc([N+](=O)[O-])c1 12629400 ZJYFQGKEKYZCIM-UHFFFAOYSA-N 365.327 -0.063 50 40 FBGB O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)C(=O)NC1CC1 17806088 KDOJKRXLEYKRRU-UHFFFAOYSA-N 352.778 -0.114 50 40 FBGB O=S1(=O)C[C@H](Cl)[C@H](NC(=S)Nc2nc(O)c3nc[nH]c3n2)C1 575421218 INPHJLMPJYOLSR-CRCLSJGQSA-N 362.824 -0.251 50 40 FBGB CC(C)NC(=O)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 7003653 AHZNUORMDNTADU-UHFFFAOYSA-N 356.404 -0.778 50 40 FBGB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)NN 1579889 UHBQBUZMKXTUBG-QWHCGFSZSA-N 366.418 -0.411 50 40 FBGB NC(=O)[C@@H]1CC(C(=O)NNC(=O)c2cccnc2)=NN1c1ccccc1 32770812 QKEYIPSZFLSSAH-AWEZNQCLSA-N 352.354 -0.037 50 40 FBGB COc1cc([C@@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)ccc1OCC(N)=O 13471615 URMHGUJSWVEAKZ-CYBMUJFWSA-N 369.337 -0.139 50 40 FBGB O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCOCCOCCO)C1 217418420 SLLJUNKVHKSJQD-ZJUUUORDSA-N 361.869 -0.693 50 40 FBGB CCOC(=O)[C@@H]1[C@H](NNC(N)=O)CN(C(=O)OCC)[C@@H]1C(=O)OCC 4972497 QLJOUGDHTWYTIV-BBBLOLIVSA-N 360.367 -0.889 50 40 FBGB COc1ccc(S(=O)(=O)NNC(=O)Cc2cc(=O)[nH]c(=S)[nH]2)cc1 9515070 WDDQLYVAIOYMOM-UHFFFAOYSA-N 370.412 -0.007 50 40 FBGB COc1cc(Br)cc(/C=N/NC(=O)Cn2nnnc2N)c1O 59937480 FUXVCIYCMMJFHG-LNKIKWGQSA-N 370.167 -0.118 50 40 FBGB CC(=O)OC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCNC(=N)N 104217267 HJYMATGRJDSRFC-ZIAGYGMSSA-N 363.418 -0.606 50 40 FBGB Nc1nccnc1C(=O)OCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1 10139782 RQLDUMXVKYEDTJ-UHFFFAOYSA-N 360.286 -0.415 50 40 FBGB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Cl 4975540 NAYYKQAWUWXLPD-ZSLBOAEBSA-N 365.766 -0.119 50 40 FBGB C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccncc1 5032102 GSJSZSZTBLKBQO-VXLYETTFSA-N 355.358 -0.631 50 40 FBGB COc1ccc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1 16363750 IFHVZBYKBNQBJW-UFWORHAWSA-N 370.369 -0.407 50 40 FBGB C/C(N)=C(\C#N)C(=O)COC(=O)CNC1=NS(=O)(=O)c2ccccc21 104810020 XJRWSZHBKXFRFZ-LUAWRHEFSA-N 362.367 -0.406 50 40 FBGB Cc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 984814 QYWATQQZVWWVNF-UFWORHAWSA-N 354.370 -0.108 50 40 FBGB O=C(NNC(=O)C1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3607014 GBNBLLLGNWLLNS-UHFFFAOYSA-N 353.400 -0.122 50 40 FBGB CCOC(=O)C(=N/O)/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1C 9272145 IVDDSNNFBXROKU-HIDQHLKXSA-N 365.310 -0.960 50 40 FBGB Cc1nnc(NNC(=O)CN2C(=O)COc3ccc(Cl)cc32)[nH]c1=O 22416434 RCBRGCMVWPYFHG-UHFFFAOYSA-N 364.749 -0.005 50 40 FBGB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NNC(=O)C(=O)NC1CC1 9478347 PFFTWICGEPMRKG-JFGNBEQYSA-N 369.447 -0.862 50 40 FBGB CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c2ccccc21 12427731 RLYDBVZRVKRQJL-SFHVURJKSA-N 365.349 -0.567 50 40 FBGB Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2cccnc2)n(C)c1=O 4815675 JSKHCKOISCCRRD-DJKKODMXSA-N 355.358 -0.631 50 40 FBGB NS(=O)(=O)c1cccc(S(=O)(=O)NNC(=O)c2cccc(O)c2)c1 12906621 GSGZNMQSLBIRLX-UHFFFAOYSA-N 371.396 -0.337 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@@H](NNc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 226051130 IQTCQCAMGSVUSP-YXISZKLHSA-N 374.397 -0.446 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@H](NNc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 226051148 IQTCQCAMGSVUSP-FDPKGLCPSA-N 374.397 -0.446 50 40 FBGB COc1ccc(C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 9930897 HQOAJUFYFMYUAJ-VIFPVBQESA-N 357.344 -0.201 50 40 FBGB CC(=O)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCCNC(=N)N 104217274 HJYMATGRJDSRFC-KGLIPLIRSA-N 363.418 -0.606 50 40 FBGB COC(=O)COc1ccc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 58873794 VKYPFQYPARVLAY-FRSZACSASA-N 363.370 -0.016 50 40 FBGB NNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1 16916067 VMTZAEQNJVCVTC-CYBMUJFWSA-N 360.374 -0.647 50 40 FBGB COc1ccc(/C=N\NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1 100355242 XYJLAGPCPHPKJQ-WSVATBPTSA-N 356.342 -0.418 50 40 FBGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cnccn2)cc1 7738045 YOSVBPGWHBMUIJ-UHFFFAOYSA-N 363.399 -0.133 50 40 FBGB O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(O)nc(O)n1 408718386 WACCNITYJALQPF-UHFFFAOYSA-N 364.230 -0.221 50 40 FBGB O=C1NC[C@@H](C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c2ccccc21 1261788635 CXYBNLHRFKEUER-JOYOIKCWSA-N 351.384 -0.904 50 40 FBGB NC(=O)COc1ccc(/C=N/NC(=O)C(=O)NCc2ccccn2)cc1 4906959 DFBRVVMXBILQSS-ZVBGSRNCSA-N 355.354 -0.288 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@@H](NNc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 36644260 IQTCQCAMGSVUSP-ORDFZIBCSA-N 374.397 -0.446 50 40 FBGB N=C1O[C@H](c2ccccc2Cl)C(=N\NC(=O)NN)/C1=N/NC(=O)NN 102308239 DPWJWJGILUCACI-KUCZTSIDSA-N 367.757 -0.554 50 40 FBGB CCNC(=O)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 3622940 GHYYPBAQAKHLQZ-UHFFFAOYSA-N 352.399 -0.809 50 40 FBGB CC(C)NC(=O)C(=O)NNC(=O)Cn1c(S)nnc1-c1cccs1 14076353 QHYOZIOJOVPJQG-UHFFFAOYSA-N 368.444 -0.033 50 40 FBGB COc1cccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)c1O 409261741 ASUOHVXDEXPUFM-XDHOZWIPSA-N 364.402 -0.311 50 40 FBGB COC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N(CC(N)=O)c1ccccc12 2222177 XEDQTLKEYNDKJF-SFHVURJKSA-N 368.349 -0.073 50 40 FBGB O=S1(=O)C[C@H](NC(=S)OCCOCCOCCO)[C@@H](Cl)C1 217418260 SLLJUNKVHKSJQD-UWVGGRQHSA-N 361.869 -0.693 50 40 FBGB NNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1 1775968376 DQTXVERPYDRDFB-UHFFFAOYSA-N 368.394 -0.337 50 40 FBGB Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccncc2)n(C)c1=O 4815724 IBRJIFVOHPIBLC-DJKKODMXSA-N 355.358 -0.631 50 40 FBGB C[N+](C)(C)NCCC(=O)NNC(=O)C(=O)Nc1ccccc1C(=O)O 226819662 FBBXUMQGMKAOMR-UHFFFAOYSA-O 352.371 -0.928 50 40 FBGB NNC(=O)C[C@H]1CS(=O)(=O)C(Br)(Br)[C@H]1O 3197132 SHYHKMFMENENCL-UCORVYFPSA-N 366.031 -0.785 50 40 FBGB Cc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)NN)c(=O)n2C)cc1 12373950 CBFHRXZARJBSLF-UHFFFAOYSA-N 369.385 -0.653 50 40 FBGB N#CCC(=O)N/N=C1\C(=O)NC(=O)C(=O)[C@@H]1c1nc2ccccc2s1 6576523 RQLZOGZUNJPJSN-UEXGJGTCSA-N 355.335 -0.009 50 40 FBGB COc1ccc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)c(OC)c1 59483231 GQXHOWPGPXLSBZ-XDHOZWIPSA-N 364.402 -0.398 50 40 FBGB NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccco2)c2ccccc21 5650260 CLDYFNLWJDUITE-QNGOZBTKSA-N 369.337 -0.638 50 40 FBGB O=C(NNC(=O)C1CCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 9691054 ZFPUDNXNRZCDOG-UHFFFAOYSA-N 356.404 -0.403 50 40 FBGB CC(=O)N[C@@H]1[C@H](Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254441746 NAYYKQAWUWXLPD-IKOXMDCHSA-N 365.766 -0.119 50 40 FBGB O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccc(O)cc1 408732324 UNPZPUZTTVXIME-OMCISZLKSA-N 372.370 0.307 50 40 FBGB Cc1cn([C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]c1=O 1578327 LEQXAJKTJWCXEC-XLPZGREQSA-N 352.128 -0.072 50 40 FBGB in-vitro Cc1occc1C(=O)NNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 39978458 FBIJAOPNRFJSLE-UHFFFAOYSA-N 350.356 -0.153 50 40 FBGB Cc1ccccc1OCC(=O)NNC(=O)Cn1cnc2c(cnn2C)c1=O 14139295 JBLOYLWATNPUBK-UHFFFAOYSA-N 370.369 -0.335 50 40 FBGB Cc1c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)nnn1-c1nonc1N 2280264 RLVGZPGMHPKNQB-UHFFFAOYSA-N 372.301 -0.656 50 40 FBGB Cc1occc1C(=O)NNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 15710702 UCWAPDKQMAVVPN-UHFFFAOYSA-N 350.356 -0.153 50 40 FBGB Cc1cc(C)nc(SCC(=O)NNC=C2C(=O)NC(=O)NC2=O)n1 9544411 UPHZBWNGWKNURB-UHFFFAOYSA-N 350.360 -0.944 50 40 FBGB O=C(NC(=S)NNC(=O)c1ccc(O)nn1)c1ccc2c(c1)OCO2 1849199 NEQAYBPERZTXCQ-UHFFFAOYSA-N 361.339 -0.140 50 40 FBGB biogenic O=C1NC[C@H](C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc21 1261788636 CXYBNLHRFKEUER-SKDRFNHKSA-N 351.384 -0.904 50 40 FBGB CCOC(=O)[C@H](N)Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O 1760790 PECIRKBTNMKKQQ-SECBINFHSA-N 367.233 -0.289 50 40 FBGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1ccncc1 9595026 HXRBWMPTPVGVHG-UHFFFAOYSA-N 373.394 -0.029 50 40 FBGB CC(=O)N[C@H]1[C@H](Cl)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 44608178 NAYYKQAWUWXLPD-MEBFFEOJSA-N 365.766 -0.119 50 40 FBGB in-vitro CCOC(=O)[C@@H](N)Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O 6403486 PECIRKBTNMKKQQ-VIFPVBQESA-N 367.233 -0.289 50 40 FBGB N#CCC(=O)N/N=C1/C(=O)NC(=O)C(=O)[C@@H]1c1nc2ccccc2s1 102937676 RQLZOGZUNJPJSN-GIGINYPFSA-N 355.335 -0.009 50 40 FBGB COc1cc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC 2706502 HNVBYGKTHSVQFT-UHFFFAOYSA-N 364.358 -0.133 50 40 FBGB O=C(NNC(=O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CC1 72306995 SSCJOZIIGPKDMI-AWEZNQCLSA-N 371.397 -0.319 50 40 FBGB CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCC(N)=O 409210768 LAADDRNMNFEHKH-GRSHGNNSSA-N 364.402 -0.268 50 40 FBGB O=C(CCn1ccc([N+](=O)[O-])n1)NNC(=O)CCn1ccc([N+](=O)[O-])n1 2739526 VWEICKVXQMAJKI-UHFFFAOYSA-N 366.294 -0.476 50 40 FBGB O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccc2c(c1)OCO2 19866462 MFVCJMWVKNJXNK-YBFXNURJSA-N 362.386 -0.296 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@@H](NNc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 36644262 IQTCQCAMGSVUSP-QYXWGXCQSA-N 374.397 -0.446 50 40 FBGB Cc1cc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)o1 15994506 AYBAKUPBFSGTNP-UHFFFAOYSA-N 374.357 -0.895 50 40 FBGB Cc1ccsc1/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 1088288 QLMCWYOXKGQVEZ-UBKPWBPPSA-N 360.399 -0.046 50 40 FBGB COc1cc(C(=O)NNC(=O)C2=NNC(=O)CC2)cc(OC)c1OC 6052579 IXPUMWJJPHFPKH-UHFFFAOYSA-N 350.331 -0.261 50 40 FBGB CC(C)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)NN 4921552 YYFPWAUGHDHWNS-MRVWCRGKSA-N 366.418 -0.207 50 40 FBGB O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)Nc2nc(O)c3nc[nH]c3n2)C1 575421222 INPHJLMPJYOLSR-UHNVWZDZSA-N 362.824 -0.251 50 40 FBGB CC1(C)NC(=O)N(CC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)C1=O 8935350 SVLGYDJNEWRLGG-UHFFFAOYSA-N 372.341 -0.986 50 40 FBGB NC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CCl)cc1 95115769 JYRFGTGCTHYULU-NSHDSACASA-N 352.778 -0.320 50 40 FBGB O=C1NC[C@@H](C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c2ccccc21 1261788633 CXYBNLHRFKEUER-BXKDBHETSA-N 351.384 -0.904 50 40 FBGB O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)o1 19792226 VTJXHMHJMCJPHF-WLRTZDKTSA-N 356.136 -0.103 50 40 FBGB O=C(CNC(=O)c1cccs1)NNC(=O)c1ccc(-n2cnnn2)cc1 9994360 NEWGEHKCBKQAIK-UHFFFAOYSA-N 371.382 -0.085 50 40 FBGB CNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)c(OC)c1 8091875 PKLXHESBCIEHIU-VXLYETTFSA-N 362.386 -0.108 50 40 FBGB NC(=O)COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1 4703157 RNJSPJLERCNSOC-UFFVCSGVSA-N 355.354 -0.288 50 40 FBGB N#Cc1ccc(OCC(=O)NNC(=O)CSc2nc(=O)cc(N)[nH]2)cc1 6445461 OFGUWVBHBIMNBV-UHFFFAOYSA-N 374.382 -0.458 50 40 FBGB COC(=O)COc1ccc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc1 58873796 VKYPFQYPARVLAY-MRGVZLDZSA-N 363.370 -0.016 50 40 FBGB Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1 1884475 IQVYAJWAUYGRPF-UHFFFAOYSA-N 350.360 -0.883 50 40 FBGB COCCNS(=O)(=O)c1ccc(C)c(C(=O)NNC(=O)CN(C)C)c1 69444262 RJLWRTBODJYQKR-UHFFFAOYSA-N 372.447 -0.758 50 40 FBGB CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)NN 1598199 YYFPWAUGHDHWNS-KWCYVHTRSA-N 366.418 -0.207 50 40 FBGB O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)C[C@H]1CCS(=O)(=O)C1 8763862 BXMCFJWXSFJZEH-SNVBAGLBSA-N 371.371 -0.054 50 40 FBGB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNC(=O)C(=O)NC1CC1 12612325 PFFTWICGEPMRKG-NHCYSSNCSA-N 369.447 -0.862 50 40 FBGB O=C(NCCN1CCOCC1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O 8856024 DAGKHFLJNOYQEF-LICLKQGHSA-N 365.346 -0.801 50 40 FBGB CN(C)N(C(=O)Cc1n[nH]c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 12778815 BZVZVDDYSHUKAI-NSHDSACASA-N 364.427 -0.042 50 40 FBGB O=C(CCN1CCOCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 19802673 CIBIOVALEVZLAW-UHFFFAOYSA-N 367.318 -0.014 50 40 FBGB COC(=O)[C@@H](CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O 16952870 ZTTORBNKJFMGIM-AOOOYVTPSA-N 352.434 -0.277 50 40 FBGB COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13515708 OYTCTPHTVUEGCL-GCPOEHJPSA-N 370.354 -0.905 50 40 FBGB biogenic,in-vitro CN(C)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N 2220054 ZTZBDBDECOTLLJ-REZTVBANSA-N 356.350 -0.547 50 40 FBGB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1ccccn1 9218772 SVGIKCOJQWGRGK-SNVBAGLBSA-N 373.394 -0.030 50 40 FBGB CCOc1cc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)ccc1O 59483823 SPYPQSXAQNTEOT-XDHOZWIPSA-N 364.402 -0.311 50 40 FBGB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NNC(=O)C(=O)NC1CC1 9478342 PFFTWICGEPMRKG-SCVCMEIPSA-N 369.447 -0.862 50 40 FBGB O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)NC1CC1 409266080 JLUKRYZKDYTRKQ-YBFXNURJSA-N 374.397 -0.347 50 40 FBGB CN1C(=O)C(=CNC(=S)NNC(=O)c2ccccc2)C(=O)N(C)C1=O 408532925 RNRHSSYPFIRVAA-UHFFFAOYSA-N 361.383 -0.270 50 40 FBGB O=C(CCN1C(=O)CCC1=O)NNC(=O)c1n[nH]c(=O)c2ccccc12 8986355 OFQVBWNIIYAUDQ-UHFFFAOYSA-N 357.326 -0.777 50 40 FBGB COc1cc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)ccc1O 15228373 ZYEOCLCHOGKCQR-WOJGMQOQSA-N 350.375 -0.701 50 40 FBGB C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cc(Br)n(C)n1 17206707 HIFYENZXZVSLAM-VZUCSPMQSA-N 372.143 -0.117 50 40 FBGB COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1 6101610 LNPYHYKNSCSKDK-UHFFFAOYSA-N 365.371 -0.457 50 40 FBGB C/C(CC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)C(=O)NCCO 15134534 BVZDOWIEMCAALZ-RQZCQDPDSA-N 351.319 -0.476 50 40 FBGB CC(=O)N[C@H]1[C@@H](Cl)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 36533153 NAYYKQAWUWXLPD-VJTDZRGJSA-N 365.766 -0.119 50 40 FBGB CC(C)NC(=S)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 29639616 KPAPWNBNPRYWQG-UHFFFAOYSA-N 350.404 -0.851 50 40 FBGB O=S1(=O)C[C@@H](Cl)[C@H](OCO[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1 4979563 VICACQLHCCTWRD-BZNPZCIMSA-N 353.245 -0.214 50 40 FBGB C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccnc1 5353951 RIJRQSAYYFPQSK-VXLYETTFSA-N 355.358 -0.631 50 40 FBGB COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN)c(OC)c1 6263506 ZWCVLTCQDYHBMN-AWEZNQCLSA-N 364.358 -0.135 50 40 FBGB CN(CC(=O)NNS(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1 3246570 LQWUVUZOZOCQSE-UHFFFAOYSA-N 355.825 -0.459 50 40 FBGB CCC(=O)NNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 6148998 UQCUVLCGSJHQHW-UHFFFAOYSA-N 368.419 -0.897 50 40 FBGB C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 36073980 RYJVUXZLNMOUIL-JHKKWMAKSA-N 363.290 -0.977 50 40 FBGB O=C(CCl)N(CCO[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 217381637 DXEXHLBQGWWDKN-MNOVXSKESA-N 373.880 -0.555 50 40 FBGB O=S1(=O)C[C@@H](Cl)[C@@H](OCO[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1 4979561 VICACQLHCCTWRD-OJOKCITNSA-N 353.245 -0.214 50 40 FBGB N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(N)=O 2209064 WKSMALAZABCYGV-FMIVXFBMSA-N 366.381 -0.212 50 40 FBGB COc1ccc(CCn2c(NNC=O)nc3c2c(=O)n(C)c(=O)n3C)cc1 9914340 KSNKECSCYAFLQP-UHFFFAOYSA-N 372.385 -0.242 50 40 FBGB O=C(CCC(=O)NNC(=O)c1ccncc1)NNC(=O)c1ccncc1 3077658 ZDWVGCNFVFUELI-UHFFFAOYSA-N 356.342 -0.521 50 40 FBGB O=C(CCl)N(CCO[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 217381559 DXEXHLBQGWWDKN-GHMZBOCLSA-N 373.880 -0.555 50 40 FBGB N#Cc1ccc(OCC(=O)NNC(=O)CSc2nc(N)cc(N)n2)cc1 6444744 GGHKVJYMCQRFMQ-UHFFFAOYSA-N 373.398 -0.169 50 40 FBGB NNC(=O)C[C@@H]1CS(=O)(=O)C(Br)(Br)[C@H]1O 5377103 SHYHKMFMENENCL-WUJLRWPWSA-N 366.031 -0.785 50 40 FBGB COCCn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1 3278151 JCQSDMUIUNXAIN-UHFFFAOYSA-N 372.385 -0.956 50 40 FBGB O=C(CCl)N(CCO[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 217381702 DXEXHLBQGWWDKN-WDEREUQCSA-N 373.880 -0.555 50 40 FBGB CC(=O)N[C@H](C(=O)NNC(=O)c1csc(N2CCOCC2)n1)C(C)C 12801656 CVYAYFJMYNPNGQ-LBPRGKRZSA-N 369.447 -0.099 50 40 FBGB Cc1cc(C(=O)NN=C2NC(=O)C([N+](=O)[O-])C(=O)N2)c2ccccc2n1 13756513 OOOIWMYDJLVNAH-UHFFFAOYSA-N 356.298 -0.565 50 40 FBGB COCc1c(C(=O)N/N=C/c2ccccc2O)nnn1-c1nonc1N 3118099 LGFGJFHGYCIHPN-OMCISZLKSA-N 358.318 -0.152 50 40 FBGB CCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 12755317 OLDMBZCYVRYUCK-UHFFFAOYSA-N 354.432 -0.206 50 40 FBGB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)NN 1579890 UHBQBUZMKXTUBG-CHWSQXEVSA-N 366.418 -0.411 50 40 FBGB CN(C)N(C(=O)Cc1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 12778812 BZVZVDDYSHUKAI-LLVKDONJSA-N 364.427 -0.042 50 40 FBGB CCCn1c(N)c(N(CCN2CCOCC2)C(=O)CCl)c(=O)[nH]c1=O 20255383 TUMQXQWFXDHFHZ-UHFFFAOYSA-N 373.841 -0.567 50 40 FBGB CC(C)=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1 22935595 VCXDJEMYZDCIHZ-UHFFFAOYSA-N 362.398 -0.895 50 40 FBGB CC(C)(O)C(C)(C)OB(O)c1cc(Br)cc(B(O)O)c1F 200315377 HTGLXVVHCGOWOC-UHFFFAOYSA-N 362.797 -0.478 50 40 FBGB Cc1c(C(=O)N/N=C2\C(=O)Nc3ccccc32)nnn1-c1nonc1N 15162621 CGDQZBLYEVQAKU-UHFFFAOYSA-N 353.302 -0.373 50 40 FBGB O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OCCOCCOCCO)C1 217418190 SLLJUNKVHKSJQD-VHSXEESVSA-N 361.869 -0.693 50 40 FBGB O=C(CNS(=O)(=O)c1ccccc1)NNC(=O)c1ccc[nH]c1=O 12891262 QHIGEYRYXCXMFN-UHFFFAOYSA-N 350.356 -0.886 50 40 FBGB CCn1cc(Cl)c(C(=O)NNC(=O)CCn2cnc([N+](=O)[O-])n2)n1 2785149 RNADUBUXELGCEI-UHFFFAOYSA-N 356.730 -0.093 50 40 FBGB Cc1cn([C@H]2C[C@H](O)[C@H](CNC(=O)CBr)O2)c(=O)[nH]c1=O 5706829 ADGOHIZJIRUSTK-OYNCUSHFSA-N 362.180 -0.995 50 40 FBGB O=C(Cc1csc(N2CCOCC2)n1)NNC(=O)c1ccc[nH]c1=O 9762246 MGZPLJXIUWPMPI-UHFFFAOYSA-N 363.399 -0.328 50 40 FBGB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13C[C@@H](O)[C@H](Br)C[C@@]53[C@H]42 104286558 PTTZJHLSCTUXKF-PCKIZCAOSA-N 366.215 -0.146 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@H](NNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 30836097 IQTCQCAMGSVUSP-JMIFQINSSA-N 374.397 -0.446 50 40 FBGB Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O 38186554 PBCSVANPFIKBNF-PJQLUOCWSA-N 373.289 -0.081 50 40 FBGB NNC(=O)CCC(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21 27986346 RESBRRUHXGSBIP-UHFFFAOYSA-N 354.164 -0.008 50 40 FBGB COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)OC)cc1 58873520 LZHJBUIKPCSTSQ-VCHYOVAHSA-N 351.359 -0.159 50 40 FBGB Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)o1 2366247 BQIZHTHWIFAYHX-OMCISZLKSA-N 359.350 -0.041 50 40 FBGB Cc1n[nH]c2c1[C@@]1(C(=O)N(CC(N)=O)c3ccccc31)C(C#N)=C(N)O2 4019830 JNOCXBJZRYSWHW-KRWDZBQOSA-N 350.338 -0.078 50 40 FBGB COc1cc(Cl)ccc1C(=O)NNC(=O)Cn1ccc(=O)[nH]c1=O 8771892 AYIUZFVCYXKACY-UHFFFAOYSA-N 352.734 -0.340 50 40 FBGB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1ccccn1 7909594 SVGIKCOJQWGRGK-JTQLQIEISA-N 373.394 -0.030 50 40 FBGB Cn1c(=O)c2c(O)c(N)c(NNC(=O)c3ccccc3)nc2n(C)c1=O 8775294 LFZSGVOMXZBUSV-UHFFFAOYSA-N 356.342 -0.323 50 40 FBGB COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1 37501249 XYJLAGPCPHPKJQ-CNHKJKLMSA-N 356.342 -0.418 50 40 FBGB O=C(NNc1ccccc1)[C@@H]1O[C@H](NNc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 30836100 IQTCQCAMGSVUSP-HBPKQKSZSA-N 374.397 -0.446 50 40 FBGB COc1ccc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 9930896 HQOAJUFYFMYUAJ-SECBINFHSA-N 357.344 -0.201 50 40 FBGB O=S1(=O)C[C@H](NC(=S)Nc2nc(O)c3nc[nH]c3n2)[C@@H](Cl)C1 575421224 INPHJLMPJYOLSR-WHFBIAKZSA-N 362.824 -0.251 50 40 FBGB O=C(NNc1ccccc1)[C@H]1O[C@H](NNc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 226051158 IQTCQCAMGSVUSP-DNCCFGNJSA-N 374.397 -0.446 50 40 FBGB O=C(CCl)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3379358 RQKXMBRFUVYSQZ-UHFFFAOYSA-N 361.807 -0.293 50 40 FBGB COCc1c(C(=O)N/N=C(\C)c2ccncc2)nnn1-c1nonc1N 8406687 BCQGZBSEWWWTAR-CAOOACKPSA-N 357.334 -0.072 50 40 FBGB CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 6953863 AWTZCXCOVZBKMN-YBFXNURJSA-N 362.386 -0.490 50 40 FBGB Cn1cccc1C(=O)NNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 12897345 UPNBOMMDUBLKPH-UHFFFAOYSA-N 350.356 -0.021 50 40 FBGB CCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 6953941 QEGBQUZGNBOLDF-YBFXNURJSA-N 362.386 -0.490 50 40 FBGB Cn1nnnc1SCC(=O)NNC(=O)[C@H]1COc2ccccc2O1 12787112 RSPKKNGMYPFVOA-SNVBAGLBSA-N 350.360 -0.710 50 40 FBGB O=C(CI)NCCC(=O)ON1C(=O)CCC1=O 100265291 VXLZRIVUWUUBBG-UHFFFAOYSA-N 354.100 -0.465 50 40 FBGB O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccncc1 408730815 IUJALXCIBFRDEQ-OMCISZLKSA-N 357.359 -0.004 50 40 FBGB CCOC(=O)[C@H]1[C@@H](C(=O)OCC)N(C(=O)OCC)C[C@@H]1NNC(N)=O 4972499 QLJOUGDHTWYTIV-AEJSXWLSSA-N 360.367 -0.889 50 40 FBGB NNC(=O)C[C@@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O 5377110 SHYHKMFMENENCL-NQXXGFSBSA-N 366.031 -0.785 50 40 FBGB O=C(CCl)N(CCO[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 217381770 DXEXHLBQGWWDKN-QWRGUYRKSA-N 373.880 -0.555 50 40 FBGB Cc1cc(C)n(CC(=O)NNC(=O)CNC(=O)COc2ccccc2)n1 8292251 XFVLRLNNMOVSBG-UHFFFAOYSA-N 359.386 -0.157 50 40 FBGB Cc1ccc(N2C(=O)NC(=O)/C(=C\NC(=S)NNC=O)C2=O)cc1C 408533962 PQRRKLMWDDWKBC-IZZDOVSWSA-N 361.383 -0.105 50 40 FBGB C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cn1ccc(=O)[nH]c1=O 12985299 VVOQMNMWARLUAG-VIFPVBQESA-N 350.306 -0.709 50 40 FBGB