smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 108781689 SZQVETPSXXBSDR-UHFFFAOYSA-N 326.136 2.902 30 30 EFEC N#Cc1cccc(C#N)c1N1CCN(C(=O)Nc2ccccc2)CC1 142921 OOZTYAQJMWMFQS-UHFFFAOYSA-N 331.379 2.784 30 30 EFEC Cc1nnsc1C(=O)O/N=C/c1ccccc1OC(F)(F)F 108168 LFEHHYAEEFVOBZ-OMCISZLKSA-N 331.275 2.936 30 30 EFEC CN(C)C=NC(=O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 254479232 MDZSZKUCSNPRCS-UHFFFAOYSA-N 345.712 2.670 30 30 EFEC COc1ccccc1N1C(=O)CS/C1=N\N=C\c1ccccc1O 13468323 PMJAIEARRVYHRU-MNVAPZAZSA-N 341.392 2.871 30 30 EFEC CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 254616885 WQJPVCRGQGPPGE-UHFFFAOYSA-N 341.367 2.987 30 30 EFEC C/C(=N\N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc(CC(C)C)cc1 4377894 UAUXMGNOTUOLTK-YRIIZNAFSA-N 347.440 2.671 30 30 EFEC C=CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111487124 CZDUSUUDDSHUFI-UHFFFAOYSA-N 339.179 2.518 30 30 EFEC C=CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1cccs1 725274136 COURAVQVMMYNRY-UHFFFAOYSA-N 348.858 2.553 30 30 EFEC COC(=O)[C@@H](CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 71261573 WEDVERRTEUYROC-LLVKDONJSA-N 345.392 2.679 30 30 EFEC CC(C)(C)[C@@H](CO)/N=C/c1cccc(/C=N/[C@@H](CO)C(C)(C)C)n1 13465854 GDJLDNNIMXZFGB-OUUWWRCKSA-N 333.476 2.733 30 30 EFEC CN(C)CC/N=C1/Nc2cc(O)ccc2[C@@H]2c3ccccc3C(=O)[C@H]12 575440505 MGBBOTRQZMNYKD-ZWKOTPCHSA-N 335.407 2.722 30 30 EFEC COC(=O)c1scc(C#N)c1N/N=C(\C#N)C(=O)c1ccccc1 124811 PGCBLRYVVASYHG-XDHOZWIPSA-N 338.348 2.581 30 30 EFEC C=C(C)c1cccc(C(C)(C)NC(=O)N(C[C@@H](C)O)C[C@@H](C)O)c1 2555293 CNWWIASFGWOBBQ-HUUCEWRRSA-N 334.460 2.728 30 30 EFEC O=S(=O)(N/N=C/c1cccnc1)c1ccc(Cl)c(Cl)c1 100489 FCMAFVMWZFVPOF-LZYBPNLTSA-N 330.196 2.701 30 30 EFEC COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)c1OC 105393320 ZWERSZHUAAXQIO-PMGZXTEXSA-N 333.457 2.690 30 30 EFEC COc1ccc(OC)c(CCOS(=O)(=O)c2ccc(C)cc2)c1 4336802 MQQWABSHWVAYKC-UHFFFAOYSA-N 336.409 2.960 30 30 EFEC Cc1nc(/C(N)=N/OC(=O)c2c(-c3ccccc3)noc2C)cs1 4394487 XUYKFGMHCXMECP-UHFFFAOYSA-N 342.380 2.892 30 30 EFEC COC(=O)[C@H]1CCC(C(=O)C(F)(F)F)=CN1C(=O)OC(C)(C)C 1536220463 PTCPCLGZQBCKMH-SECBINFHSA-N 337.294 2.574 30 30 EFEC N#Cc1c(OCC(F)(F)F)ccc(C(N)=O)c1OCC(F)(F)F 172646 XQXXGQWUMUSNDZ-UHFFFAOYSA-N 342.195 2.539 30 30 EFEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2C(=O)CO 6067877 LFISWQXWWGJHBL-ZOCXKQACSA-N 346.467 2.668 30 30 EFEC endogenous,in-man Oc1ccccc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12 252427658 BBLRKWHKAFHADR-GWNMDLEESA-N 327.453 2.791 30 30 EFEC CN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O 170542 KRYLYFHWMVBMOH-UHFFFAOYSA-N 327.452 2.688 30 30 EFEC CCOC(=O)c1cncc(C#CCOC(=O)c2ccc(Cl)cn2)c1 3125913 QIGBSJFSMVWBCR-UHFFFAOYSA-N 344.754 2.515 30 30 EFEC CCOC(=O)c1cnc(S/C=C/C(=O)c2ccccc2)nc1N 174122 VGWMYLGZYPABCF-CMDGGOBGSA-N 329.381 2.724 30 30 EFEC Cc1nn(C)c(C(=O)O/N=C/c2c(F)cccc2Cl)c1[N+](=O)[O-] 120315 UPWFEEGLFOQEMR-OMCISZLKSA-N 340.698 2.620 30 30 EFEC C[C@@H](Oc1ccccc1F)c1ccnc2nc(N=CN(C)C)nn12 254734977 QMRAMGREYWZEKN-LLVKDONJSA-N 328.351 2.625 30 30 EFEC N/C(CN1CCSCC1)=N\OCc1c(Cl)cccc1Cl 20421179 STKPQDNDHCCSPE-UHFFFAOYSA-N 334.272 2.831 30 30 EFEC COc1cc(/C=N/NC(=S)Nc2ccccc2OC)ccc1O 71842 ZWOVFBPNMSRBFV-LICLKQGHSA-N 331.397 2.730 30 30 EFEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCC2 19834871 YVQNNVQLXKHPSX-SFHVURJKSA-N 339.391 2.762 30 30 EFEC COC(=O)c1scc(C#N)c1N/N=C(\C#N)C(=O)c1cccs1 3083084 GPTUVRUZELKTOL-RQZCQDPDSA-N 344.377 2.642 30 30 EFEC COc1cc(C#N)c(N=C(SCC#N)N2CCCC2)cc1OC 254764037 HYSUTORELOZUIC-UHFFFAOYSA-N 330.413 2.916 30 30 EFEC N#Cc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1 19924674 NDSNAWQBZPVLDG-UHFFFAOYSA-N 333.317 2.694 30 30 EFEC CCOC(=O)[C@H](CC=O)c1csc(NC(=O)OC(C)(C)C)n1 72233001 NHOIFNKDYIKJAN-SECBINFHSA-N 328.390 2.726 30 30 EFEC CNC1=C(c2cc(OC)ccn2)C(=O)[C@H](c2ccccc2Cl)O1 100051843 QDURMCNNAKHNGK-INIZCTEOSA-N 330.771 2.972 30 30 EFEC O=[S@@]1O[C@@H]2COC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O1 1857792970 NUXKTMQAQUBKFE-BVVOSAAVSA-N 345.376 2.692 30 30 EFEC C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1 223610044 AAPWEYDMQBLZCQ-HNNXBMFYSA-N 325.334 2.962 30 30 EFEC CCOC(=O)[C@@H](CC=O)c1csc(NC(=O)OC(C)(C)C)n1 72233000 NHOIFNKDYIKJAN-VIFPVBQESA-N 328.390 2.726 30 30 EFEC CCOC(=O)C/C(=N/Nc1ccsc1C(=O)OC)C(F)(F)F 4324071 ZBRKVKHWPZKJMI-IUXPMGMMSA-N 338.307 2.818 30 30 EFEC CC1(C)OB(/C=C/CCN2C(=O)c3ccccc3C2=O)OC1(C)C 204493796 UWVNHABAOFKMNW-YRNVUSSQSA-N 327.189 2.860 30 30 EFEC COc1ccc(/C=N/N2CCC(=O)Nc3ccccc32)c(OC)c1 4367552 WZHKFEGPYVCKGD-XDHOZWIPSA-N 325.368 2.887 30 30 EFEC CCCC(=O)/C(=C/Nc1sccc1C(=O)OC)C(=O)OCC 100235848 YMTSMDDVEOGARC-LUAWRHEFSA-N 325.386 2.763 30 30 EFEC O=C(NO)c1ccc2c(c1)CC[C@@]1(CCCN(CC3CCC3)C1=O)C2 585164222 XRSLEAZMMVWQTG-FQEVSTJZSA-N 342.439 2.703 30 30 EFEC Cc1nc2c(cnn2-c2ccccc2)c(=O)n1/N=C/c1ccccc1 154417 SRIWBGDXYKZEJF-UDWIEESQSA-N 329.363 2.773 30 30 EFEC CS(=O)(=O)c1sc(C#N)c2c1C(=O)C[C@@H](c1ccccc1)C2 125699 XCRQNUSEZCAJHA-NSHDSACASA-N 331.418 2.936 30 30 EFEC N#Cc1cccc(C#N)c1NC(=O)NC(=O)c1c(F)cccc1F 142971 YMWILFUUUCNYID-UHFFFAOYSA-N 326.262 2.670 30 30 EFEC CC[C@@H](C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1 1853185 HDUXUOVCPBZSCM-UZLBHIALSA-N 329.440 2.561 30 30 EFEC O=C(Nc1cccnc1)C(=NNc1cccnc1)C(=O)c1ccccc1 242575017 NOTJDNQDTTUMLS-UHFFFAOYSA-N 345.362 2.766 30 30 EFEC CCOC(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)OCC 498045578 WNZMAESJTSFSAO-UHFFFAOYSA-N 336.237 2.764 30 30 EFEC Cc1cccc(C(=O)ON=C2CCS(=O)(=O)c3sccc32)c1 254303570 NTMKNFQVFJKHQJ-UHFFFAOYSA-N 335.406 2.795 30 30 EFEC Cc1ccc(-n2nnnc2C/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 4369048 YJNMTOGIZHNIEA-GZTJUZNOSA-N 337.343 2.519 30 30 EFEC CC(=NNC(N)=S)c1ccccc1OCc1cnc(Cl)s1 254394996 CLFUHFKSQXLVCJ-UHFFFAOYSA-N 340.861 2.933 30 30 EFEC C=C1[C@H]2CC[C@@]3([C@@H]([C@H]2O)[C@@]24CCC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]45)[C@@H]1O 2265384813 OVXLNQAYPUEDSI-KDCOVMCBSA-N 343.511 2.821 30 30 EFEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)O)cc1 20421615 LAEAKLQAPYZSQC-INIZCTEOSA-N 341.363 2.526 30 30 EFEC Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3cccnc3)cnc12 159438 YFXHJSYXEHVYHG-DNTJNYDQSA-N 335.392 2.900 30 30 EFEC O=C(O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@H]1S 3820940 ZWUQVNSJSJHFPS-PZJZIFHPSA-N 349.427 2.861 30 30 EFEC CCOC(=O)CC[C@@](C#N)(c1ccc(Cl)cc1)N1CCOCC1 20413006 KZXJRUAAZBWJDV-QGZVFWFLSA-N 336.819 2.734 30 30 EFEC CC(=O)[C@@]1(O)[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 29202901 CXDWHYOBSJTRJU-IFBUNOGVSA-N 346.467 2.809 30 30 EFEC biogenic COC(=O)c1ccc(CO/N=C(\N)c2ccc(C(F)(F)F)cc2)o1 4389667 PBBMAUXDRLMHHC-UHFFFAOYSA-N 342.273 2.922 30 30 EFEC N/C(=N\C(=O)CCn1c(=O)oc2ccccc21)c1ccc(Cl)cc1 20230253 OIZDMRWZHUYCSD-UHFFFAOYSA-N 343.770 2.570 30 30 EFEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@H]35)[C@@H]1CCC21OCCO1 2265351701 HZOZSNRNLAVJFA-SGKWRGRKSA-N 334.456 2.874 30 30 EFEC CCCCCCCCN1CCOCCOCCOCCOCC1 111890220 KMPVQUCVSURRIT-UHFFFAOYSA-N 331.497 2.729 30 30 EFEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@H]35)[C@@H]1CCC21OCCO1 2265351700 HZOZSNRNLAVJFA-RVQKZODYSA-N 334.456 2.874 30 30 EFEC CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1Cl 151690 UYBZVAAOUNCKPA-UHFFFAOYSA-N 349.799 2.971 30 30 EFEC C=C(C)C#C[C@@](O)(C(=O)O[C@H]1CC[C@H]2CC[C@@H]1N2C)c1ccccc1 5194670 UFZHUZNAQSRPME-JKBKZWBZSA-N 339.435 2.622 30 30 EFEC Cc1nc(CNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 309990637 ZPJWJSRHBWRLHD-UHFFFAOYSA-N 348.252 2.714 30 30 EFEC N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1 4394418 MKQAJOYCHFCZLC-UHFFFAOYSA-N 341.736 2.574 30 30 EFEC COc1ccc(S(=O)(=O)C(=NNc2ccc(C)cc2)C(C)=O)cc1 1080680523 ZIUAEBXIKZTDTN-UHFFFAOYSA-N 346.408 2.792 30 30 EFEC COc1ccc(-c2n[nH]cc2/C=N/NC(=S)NC(C)(C)C)cc1 8566322 YXUGKHVWXLEKHW-VCHYOVAHSA-N 331.445 2.682 30 30 EFEC O=C(ON=C1CCS(=O)(=O)c2sccc21)c1cccs1 254378209 NSLRLYVZEWEPPS-UHFFFAOYSA-N 327.408 2.548 30 30 EFEC C/C(=N\N=C1/NC(=O)[C@H](CC(=O)O)S1)c1csc2ccccc12 4709356 QQHWMPNEWGDMAK-OPFCKLNOSA-N 347.421 2.688 30 30 EFEC C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1ccc(CC(C)C)cc1 4377895 UAUXMGNOTUOLTK-HIPSJFSSSA-N 347.440 2.671 30 30 EFEC CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O 13657851 MZUGOPKOENUTFX-XNTDXEJSSA-N 332.356 2.742 30 30 EFEC C=C(C)c1cccc(C(C)(C)NC(=O)N(C[C@H](C)O)C[C@H](C)O)c1 4284401 CNWWIASFGWOBBQ-GJZGRUSLSA-N 334.460 2.728 30 30 EFEC CC[C@H](C)C#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 5651374 ILCDYUPSRCDDOW-LDQXTDLNSA-N 341.451 2.561 30 30 EFEC CSc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1 2157 NTCZDZHUBMLJQS-UHFFFAOYSA-N 328.459 2.934 30 30 EFEC in-man O=C1NC(=N[C@H](C(=O)O)C2CCCCC2)SC1=Cc1ccco1 2265279305 NWJFNOJMQJWNSR-ZDUSSCGKSA-N 334.397 2.873 30 30 EFEC C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC 28876488 VPBJNBUDASILSQ-INIZCTEOSA-N 334.435 2.978 30 30 EFEC N#Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1 20230269 BNDJWDAKHPVBQP-UHFFFAOYSA-N 341.802 2.961 30 30 EFEC NC(=S)NN=Cc1cccn1-c1ccc(OC(F)(F)F)cc1 8857419 YCLZDTLGRFLMJO-UHFFFAOYSA-N 328.319 2.543 30 30 EFEC CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(N)=O 111413133 HJXOWTDBKRNSRX-UHFFFAOYSA-O 342.548 2.975 30 30 EFEC COc1cc(C(=O)NCc2ccc(C#N)cc2)cc(OC)c1OC 110309 UPTRFDSWNBUYRW-UHFFFAOYSA-N 326.352 2.514 30 30 EFEC Cn1cc(C(=O)O/N=C(/N)c2ccc(Cl)cc2)c(C(F)(F)F)n1 12340295 AWVYTFCHSCTRLP-UHFFFAOYSA-N 346.696 2.570 30 30 EFEC C=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)C(=C)C 38612136 YGXCIBYSZZKUKK-UHFFFAOYSA-N 340.416 2.821 30 30 EFEC Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1ccccc1 2038144 XTIOMDJLAFIOAA-UHFFFAOYSA-O 340.447 2.957 30 30 EFEC C/C(N)=N/S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 20421107 RAOAITFDTBGNIA-UHFFFAOYSA-N 334.241 2.790 30 30 EFEC N#C[C@H](/N=N/c1ccc2c(c1)COCO2)S(=O)(=O)c1ccccc1 4390130 NUWFYWBWIBDKKO-VRTBNJGNSA-N 343.364 2.960 30 30 EFEC O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl 100079038 ZWWFRPJDGNVUDA-UHFFFAOYSA-N 332.552 2.501 30 30 EFEC Oc1ccccc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21 252427660 BBLRKWHKAFHADR-OLXCOLCZSA-N 327.453 2.791 30 30 EFEC Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(C(C)(C)C)on2)cc1 154919 CVAYEIJCAKOCQY-UHFFFAOYSA-N 337.401 2.995 30 30 EFEC CC[C@H](C)C#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 100075209 ILCDYUPSRCDDOW-LRQRDZAKSA-N 341.451 2.561 30 30 EFEC N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1 84602442 SPXFAUXQZWJGCJ-ZWKOTPCHSA-N 339.439 2.515 30 30 EFEC CCCCNC(=O)c1cc([C@@H](C#N)C(=O)OCC)nc2ccccc12 33895769 XDQKGGAWSJWYLH-OAHLLOKOSA-N 339.395 2.935 30 30 EFEC Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccncc1)S(=O)(=O)N2C 13657863 VQAUGWXTLQRRLH-XYOKQWHBSA-N 349.437 2.676 30 30 EFEC C=CCNC(=O)CSc1nnc(CSc2cccs2)n1C 2154587 BTXVACWIZORWNM-UHFFFAOYSA-N 340.499 2.563 30 30 EFEC O=C1NC(=N[C@@H](C(=O)O)C2CCCCC2)SC1=Cc1ccco1 2265279304 NWJFNOJMQJWNSR-CYBMUJFWSA-N 334.397 2.873 30 30 EFEC CON=CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 254343281 WRDDDKRCDKGLBW-UHFFFAOYSA-N 326.312 2.878 30 30 EFEC N/C(=N/OC(=O)[C@@H]1CCc2ccccc2O1)c1ccc(Cl)cc1 4324039 IRTJYOMLANVGSM-HNNXBMFYSA-N 330.771 2.897 30 30 EFEC Cc1cc(C(=O)O/N=C(\N)COc2ccc(Cl)cc2Cl)no1 8536222 QMHJAFAFRFTTKP-UHFFFAOYSA-N 344.154 2.798 30 30 EFEC CC(C)(C)OC(=O)c1nc(Cl)ccc1B1OC(C)(C)C(C)(C)O1 2265385153 IHTZVIIFSDOJMH-UHFFFAOYSA-N 339.628 2.990 30 30 EFEC N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2 4325323 FRWHDFFXPMCBKQ-UHFFFAOYSA-N 342.420 2.726 30 30 EFEC CCCCCCCCCCCCOC[N+](CCO)(CCO)CCO 111891570 RTFMGIDFSSEAGW-UHFFFAOYSA-N 348.548 2.675 30 30 EFEC C=C1[C@H]2CC[C@@]3([C@@H]([C@@H]2O)[C@@]24CCC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]45)[C@@H]1O 2265384815 OVXLNQAYPUEDSI-RDHALWJYSA-N 343.511 2.821 30 30 EFEC CC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2265352015 XVNVIIRMSUKNKJ-LQDXZBFHSA-N 346.467 2.809 30 30 EFEC COCCC/N=C(/S)N/N=C/c1ccc(N(C)C)cc1Cl 13656697 JVFINZGEEXMYAW-LICLKQGHSA-N 328.869 2.652 30 30 EFEC CCCCNC(=O)c1cc([C@H](C#N)C(=O)OCC)nc2ccccc12 33895770 XDQKGGAWSJWYLH-HNNXBMFYSA-N 339.395 2.935 30 30 EFEC C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(CCC[C@@]4(C)CN(CC)[C@H]15)[C@H]3[C@H]2O 2265384814 OVXLNQAYPUEDSI-NKRWJOEMSA-N 343.511 2.821 30 30 EFEC COC(=O)c1cnn(-c2ccccc2)c1/C=N/OC(=O)c1ccccc1 124131 QDDAIVOXXKZSJH-FYJGNVAPSA-N 349.346 2.850 30 30 EFEC CN1c2ccsc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O 13466158 JPVHEJNJZVZXMS-XYOKQWHBSA-N 338.385 2.803 30 30 EFEC CCCCCCCCCC[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O 59065796 DQIHPEKINXOMBM-MLGOLLRUSA-N 332.393 2.508 30 30 EFEC in-vitro CS(=O)(=O)OC[C@@H]1CCN1C(c1ccccc1)c1ccccc1 59441682 YRYFOJJPUJZVIA-KRWDZBQOSA-N 331.437 2.827 30 30 EFEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)O)cc1 20421614 LAEAKLQAPYZSQC-MRXNPFEDSA-N 341.363 2.526 30 30 EFEC CS(=O)(=O)OC[C@H]1CCN1C(c1ccccc1)c1ccccc1 59441683 YRYFOJJPUJZVIA-QGZVFWFLSA-N 331.437 2.827 30 30 EFEC Cn1nc(C(C)(C)C)cc1C(=O)O/N=C(\N)c1ccc(Cl)cc1 4394908 PEAIJGQDZHNRQN-UHFFFAOYSA-N 334.807 2.848 30 30 EFEC CCOC(=O)c1nsc2ccc(B3OC(C)(C)C(C)(C)O3)cc12 201310623 MBFRDWOIQVAZEF-UHFFFAOYSA-N 333.218 2.772 30 30 EFEC CN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccn1 196316061 OXKVMBVKODZKBI-UHFFFAOYSA-N 338.216 2.657 30 30 EFEC CCOC(=O)CC[C@](C#N)(c1ccc(Cl)cc1)N1CCOCC1 20413003 KZXJRUAAZBWJDV-KRWDZBQOSA-N 336.819 2.734 30 30 EFEC CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2265352017 XVNVIIRMSUKNKJ-XLXGLBAESA-N 346.467 2.809 30 30 EFEC Cc1ccc(C(=O)ON=C2CCS(=O)(=O)c3sccc32)cc1 254498055 MITIKSJWOLNLBL-UHFFFAOYSA-N 335.406 2.795 30 30 EFEC Oc1ccccc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21 252427659 BBLRKWHKAFHADR-MMIJRMSXSA-N 327.453 2.791 30 30 EFEC Cc1nc2c(cnn2-c2ccccc2)c(=O)n1/N=C/c1cccs1 160212 RYBFSOVUKZZSPB-VCHYOVAHSA-N 335.392 2.834 30 30 EFEC O=[S@@]1O[C@@H]2COC[C@@H](N3c4ccccc4Oc4ccccc43)[C@H]2O1 1857792971 NUXKTMQAQUBKFE-FUKGTJLDSA-N 345.376 2.692 30 30 EFEC O=C1CN(c2ccccc2F)C(=O)CN1/N=C/c1ccccc1Cl 160296 PXPJNSUQAMCMKL-AWQFTUOYSA-N 345.761 2.688 30 30 EFEC Cc1ccc(S(=O)(=O)N/N=C(/S)Nc2cccc(F)c2)cc1 13657880 KKYPHGMKGKKYLD-UHFFFAOYSA-N 339.417 2.725 30 30 EFEC CCCCCCCCCCCC(=O)OCCN(CCO)CCO 100049206 WGDZQINGRJYRHS-UHFFFAOYSA-N 331.497 2.737 30 30 EFEC CC[C@H](C)C#C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 5651375 ILCDYUPSRCDDOW-SCWSEQNSSA-N 341.451 2.561 30 30 EFEC CCOC(=O)C(C)(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 202317334 IQZKSHUYUUYHED-UHFFFAOYSA-N 334.221 2.706 30 30 EFEC CC(C)c1ccc(OCC(=O)ON2C(=O)c3ccccc3C2=O)cc1 104665730 SSZXERHYLGWGLU-UHFFFAOYSA-N 339.347 2.943 30 30 EFEC CCOC(=O)c1cc2cc(OC)cc(B3OC(C)(C)C(C)(C)O3)c2[nH]1 197391651 KGSVNWHVELNVAF-UHFFFAOYSA-N 345.204 2.652 30 30 EFEC C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](CCO)[C@@]3(C=O)C[C@H](O)[C@@H]12 40565692 LYAUMGUMRMAPTE-UNLJVSRTSA-N 346.467 2.667 30 30 EFEC C=C(C)c1cccc(C(C)(C)NC(=O)N(C[C@H](C)O)C[C@@H](C)O)c1 4284400 CNWWIASFGWOBBQ-GASCZTMLSA-N 334.460 2.728 30 30 EFEC CCCC(=O)/C(=C/Nc1ccsc1C(=O)OC)C(=O)OCC 3179907 DHHKXVKFIQCNQF-KTKRTIGZSA-N 325.386 2.763 30 30 EFEC CON=C(CS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 254499068 HMDFGZHNDLMADT-UHFFFAOYSA-N 333.409 2.828 30 30 EFEC C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(CCC[C@@]4(C)CN(CC)[C@H]15)[C@H]3[C@@H]2O 2265384816 OVXLNQAYPUEDSI-SLNLWYKZSA-N 343.511 2.821 30 30 EFEC CC(=O)C(=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C(C)=O 117396 YHTUBTHPDWPSBH-UHFFFAOYSA-N 338.289 2.837 30 30 EFEC CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 8219583 DQIHPEKINXOMBM-WBMJQRKESA-N 332.393 2.508 30 30 EFEC biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCC2 19834869 YVQNNVQLXKHPSX-GOSISDBHSA-N 339.391 2.762 30 30 EFEC CNC1=C(c2cc(OC)ccn2)C(=O)[C@@H](c2ccccc2Cl)O1 39127568 QDURMCNNAKHNGK-MRXNPFEDSA-N 330.771 2.972 30 30 EFEC N#Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1 20230260 KQIJQVIYNZPUBJ-UHFFFAOYSA-N 326.787 2.569 30 30 EFEC CCCCCCCCCCCCN(CCNCCN)CC(=O)O 103824347 XBBCNNLBNDCZKG-UHFFFAOYSA-N 329.529 2.842 30 30 EFEC CS(=O)(=O)c1sc(C#N)c2c1C(=O)C[C@H](c1ccccc1)C2 125696 XCRQNUSEZCAJHA-LLVKDONJSA-N 331.418 2.936 30 30 EFEC Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC[C@H]1CCCO1 72185 PFCXHQPYLLAGKP-OMEHRSSBSA-N 348.255 2.676 30 30 EFEC C[C@H](Oc1ccccc1F)c1ccnc2nc(N=CN(C)C)nn12 254734979 QMRAMGREYWZEKN-NSHDSACASA-N 328.351 2.625 30 30 EFEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@H]35)[C@H]1CCC21OCCO1 2265351698 HZOZSNRNLAVJFA-HTZDWWGWSA-N 334.456 2.874 30 30 EFEC CN(C)C(=O)O/N=C(\N)c1ccc(OCc2ccccc2F)cc1 4394400 NLRZIRWDQALOJO-UHFFFAOYSA-N 331.347 2.723 30 30 EFEC CC[C@@H](C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1 1853182 HDUXUOVCPBZSCM-OXQOHEQNSA-N 329.440 2.561 30 30 EFEC COC(=O)/C=C/C(=O)c1ncc(OC)c2c1[nH]c1c(OC)cccc12 14655510 FISAWESAYLLNSY-BQYQJAHWSA-N 340.335 2.645 30 30 EFEC CC(C)(C)C(=O)CSc1nc(O)c(C#N)c(-c2cccnc2)n1 104888 HVTYBTCFBTZUTL-UHFFFAOYSA-N 328.397 2.823 30 30 EFEC Cc1c(N=Cc2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C 254343774 YVLDMVLGMJEZAQ-UHFFFAOYSA-N 326.312 2.736 30 30 EFEC O=C(NO)c1ccc2c(c1)CC[C@]1(CCCN(CC3CCC3)C1=O)C2 585164224 XRSLEAZMMVWQTG-HXUWFJFHSA-N 342.439 2.703 30 30 EFEC COC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccccc2)n1 123552 SUUZZKHSPMUHJN-UHFFFAOYSA-N 343.408 2.975 30 30 EFEC COc1cccc(NC(=S)[C@@H](C#N)C(=O)N2CCC(C)CC2)c1 143821 ZTMVXCMUNMDJHR-OAHLLOKOSA-N 331.441 2.833 30 30 EFEC CC[C@H](C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1 1853187 HDUXUOVCPBZSCM-JXFKEZNVSA-N 329.440 2.561 30 30 EFEC C=C(C)C[C@@H]1C(=O)N(S(=O)(=O)c2ccccc2Cl)N=C1C 100314548 CIYVZVCTNZBUJE-NSHDSACASA-N 326.805 2.829 30 30 EFEC CCCCCCCCN1COP(=O)(OP(=O)(O)O)OC1 223742534 FQQNVDASFAXQKL-UHFFFAOYSA-N 331.242 2.828 30 30 EFEC CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OC(C)(C)C)CC1 698435199 MZOLYLNUYSEHPA-UHFFFAOYSA-N 325.409 2.804 30 30 EFEC C#C[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 96030455 LUDPEOWAWHAHEP-UXPQZDGHSA-N 328.452 2.853 30 30 EFEC CN=C(C(=NNc1cccc(C(F)(F)F)c1)[N+](=O)[O-])N1CCCC1 2265279199 HIXLYMALBXWOPN-UHFFFAOYSA-N 343.309 2.832 30 30 EFEC Cc1nn(-c2ccccc2)c(C)c1C(=O)O/N=C(\N)c1ccccc1 4390267 JXFKKHMLNSVKIV-UHFFFAOYSA-N 334.379 2.966 30 30 EFEC C[C@]12C[C@H](O)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]2(O)CC#N 96030818 QVHMVYURUMVWSF-SQIBXOBRSA-N 327.424 2.808 30 30 EFEC in-vitro COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1c(F)cccc1F 122833 HSQCGYNILGVHJR-CNHKJKLMSA-N 338.266 2.629 30 30 EFEC NC(=S)NN=Cc1cccc(OCc2cnc(Cl)s2)c1 254520831 BHCNOGIDDKLHOT-UHFFFAOYSA-N 326.834 2.543 30 30 EFEC N/C(Cc1ccc(-c2csnn2)cc1)=N\OC(=O)c1cccs1 4389554 TVIFPTIGKOPOCF-UHFFFAOYSA-N 344.421 2.938 30 30 EFEC Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc2ccccc2c1 254310401 UUEJKPRUYKYSTJ-UHFFFAOYSA-N 332.285 2.880 30 30 EFEC N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)CCO2 4325327 ZCKACFSMRYGARG-UHFFFAOYSA-N 348.449 2.788 30 30 EFEC CN1c2ccccc2C(=O)/C(=N\Nc2ccccc2Cl)S1(=O)=O 13465982 NZWCRNCQXLBGEJ-OBGWFSINSA-N 349.799 2.728 30 30 EFEC COc1ccc(N2CCN(CC(=NO)c3ccccc3)CC2)cc1 254379830 KDVQSRCLTZEPEN-UHFFFAOYSA-N 325.412 2.696 30 30 EFEC Cn1cc(Cl)c(/C(N)=N/OC(=O)c2ccccc2C(F)(F)F)n1 4382891 GNDYSBAGESYCAI-UHFFFAOYSA-N 346.696 2.570 30 30 EFEC C#C[C@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1 223609976 AAPWEYDMQBLZCQ-OAHLLOKOSA-N 325.334 2.962 30 30 EFEC CCCCNc1c(C#N)c(C#N)c(N)c2c1C(=O)c1ccccc1C2=O 5114654 AVXVHLZKHDDRRM-UHFFFAOYSA-N 344.374 3.000 30 30 EFEC C[C@]12C[C@H](O)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CC#N 96030817 QVHMVYURUMVWSF-VYMYIBDJSA-N 327.424 2.808 30 30 EFEC in-vitro Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccccn1)S(=O)(=O)N2C 100217928 GTXRYNJLGGSVNC-DHZHZOJOSA-N 349.437 2.676 30 30 EFEC CCCCCCCCCCCC(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 111869201 CEZONBVMFRWNCJ-CYGHRXIMSA-N 328.449 2.978 30 30 EFEC COc1ccc(NC(=O)COc2ccc(C=NO)cc2OC)cc1 254569112 MFAVAKPAEKHETJ-UHFFFAOYSA-N 330.340 2.529 30 30 EFEC Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]3OC(C)(C)O[C@H]32)cc1 2265351723 JFQTXFHNUVOENA-RBSFLKMASA-N 326.414 2.773 30 30 EFEC C[C@H](Oc1ccc(F)cc1)c1ccnc2nc(N=CN(C)C)nn12 254386331 RSIZKHDFZMABKW-NSHDSACASA-N 328.351 2.625 30 30 EFEC Cc1sc2c(c1C)C(=O)/C(=C\Nc1cccnc1)S(=O)(=O)N2C 4695262 PZAPSUHWSRHIQM-XYOKQWHBSA-N 349.437 2.676 30 30 EFEC C[C@@H](Oc1ccc(F)cc1)c1ccnc2nc(N=CN(C)C)nn12 254386323 RSIZKHDFZMABKW-LLVKDONJSA-N 328.351 2.625 30 30 EFEC CN(C)C=NC(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 254294672 PXWMZQZRPPTOGP-SUMWQHHRSA-N 325.368 2.847 30 30 EFEC CC[C@H](C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1 1853183 HDUXUOVCPBZSCM-OXJNMPFZSA-N 329.440 2.561 30 30 EFEC O=C(O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@@H]1S 4628309 ZWUQVNSJSJHFPS-BSBMYWPDSA-N 349.427 2.861 30 30 EFEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@H]35)[C@H]1CCC21OCCO1 2265351699 HZOZSNRNLAVJFA-OSMYRYDFSA-N 334.456 2.874 30 30 EFEC N/C(=N\OC(=O)Nc1cccc(Cl)c1)c1ccc2nonc2c1 4361990 KTHQAEABMNJULY-UHFFFAOYSA-N 331.719 2.745 30 30 EFEC COC(=O)c1sc(S(C)(=O)=O)c(C#N)c1-c1cccs1 95873 HRKOLHXUDMIMPP-UHFFFAOYSA-N 327.408 2.538 30 30 EFEC O=C(ON=C1CCS(=O)(=O)c2sccc21)c1ccc(F)cc1 254571827 HENDMTCYEGNXJM-UHFFFAOYSA-N 339.369 2.626 30 30 EFEC Cc1ccccc1C(=O)ON=C1CCS(=O)(=O)c2sccc21 254380534 BPJAUPJAHPJOEU-UHFFFAOYSA-N 335.406 2.795 30 30 EFEC C#CCSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1 4394931 OOJLIAXNKAKAKV-UHFFFAOYSA-N 337.404 2.865 30 30 EFEC O=C(O)C#CC1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 725240495 JRAYYAJKQSIVBU-UHFFFAOYSA-N 347.370 2.955 30 30 EFEC C=C(C)C#C[C@](O)(C(=O)O[C@H]1CC[C@H]2CC[C@@H]1N2C)c1ccccc1 604934895 UFZHUZNAQSRPME-XODKDNOYSA-N 339.435 2.622 30 30 EFEC Fc1ccc2c(c1)/C(=N/NC(=S)NC[C@H]1CCCO1)CCS2 111178 PFEDSJQFAQWMQR-RJYNFHTFSA-N 339.461 2.669 30 30 EFEC Oc1ccccc1/C=N/NC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12 252427661 BBLRKWHKAFHADR-ZEWYPFMCSA-N 327.453 2.791 30 30 EFEC CN(C)C=NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12 254612411 GSALHSUHEYDJOU-UHFFFAOYSA-N 337.354 2.860 30 30 EFEC Cc1noc(C)c1C(=O)O/N=C(\N)c1cccc(C(F)(F)F)c1 4390473 KOXXIJKYWYVUSY-UHFFFAOYSA-N 327.262 2.788 30 30 EFEC C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1csc2ccccc12 4709358 QQHWMPNEWGDMAK-VQGSWFTOSA-N 347.421 2.688 30 30 EFEC COc1ccc(C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 382595852 IBZMEZMMBFOXHI-UHFFFAOYSA-N 334.221 2.950 30 30 EFEC Cc1nc(/C(N)=N/OC(=O)c2ccc(C(F)(F)F)cc2)cs1 4394480 DSGCETHXTROXFZ-UHFFFAOYSA-N 329.303 2.948 30 30 EFEC CON=CC(=NNc1cc(OC)cc(OC)c1)C(=O)c1ccccc1 254397744 CEYHEZUZCXHQJM-UHFFFAOYSA-N 341.367 2.987 30 30 EFEC COC(=O)[C@@H]1CCC(C(=O)C(F)(F)F)=CN1C(=O)OC(C)(C)C 1536220464 PTCPCLGZQBCKMH-VIFPVBQESA-N 337.294 2.574 30 30 EFEC O=S(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F 114571388 WAAJLKPKFKUNQK-UHFFFAOYSA-N 346.142 2.994 30 30 EFEC C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)C2=CCCN2C1=O 13415197 JYWYHBYADQANKH-INIZCTEOSA-N 349.434 2.789 30 30 EFEC biogenic COc1cccc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)c1OC 105393322 ZWERSZHUAAXQIO-YCPGGEESSA-N 333.457 2.690 30 30 EFEC Cc1cc(/C(N)=N/OC(=O)Nc2cccc(C(F)(F)F)c2)no1 13656730 WYNIQCWRUUBCBD-UHFFFAOYSA-N 328.250 2.871 30 30 EFEC Cn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C#N)cc1 157307 OQISFSZFAOYENV-UHFFFAOYSA-N 338.392 2.760 30 30 EFEC CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C 43061676 WXUZAHCNPWONDH-DYTRJAOYSA-N 326.396 2.979 30 30 EFEC in-vitro Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC[C@@H]1CCCO1 72190 PFCXHQPYLLAGKP-MJRCGYGRSA-N 348.255 2.676 30 30 EFEC CCn1nc(C)cc1/C(N)=N/OC(=O)c1ccc(C(F)(F)F)cc1 4394439 WUNJRAVQRRHZMW-UHFFFAOYSA-N 340.305 2.708 30 30 EFEC C=C[C@H]1CN2CC[C@@H]1C[C@]2(OC)[C@@H](O)C1=CCNc2ccccc21 238790954 UUQMFZUSZLXRGQ-VZJWBNGJSA-N 326.440 2.727 30 30 EFEC CN(C)CCN=C1Nc2cc(O)ccc2[C@H]2c3ccccc3C(=O)[C@@H]12 2265326435 MGBBOTRQZMNYKD-MSOLQXFVSA-N 335.407 2.722 30 30 EFEC COc1cccc(NC(=S)[C@H](C#N)C(=O)N2CCC(C)CC2)c1 143819 ZTMVXCMUNMDJHR-HNNXBMFYSA-N 331.441 2.833 30 30 EFEC O=[S@]1O[C@H]2[C@@H](N3c4ccccc4Oc4ccccc43)COC[C@H]2O1 1857792972 NUXKTMQAQUBKFE-LFGKTZNSSA-N 345.376 2.692 30 30 EFEC C=C(C)C[C@H]1C(=O)N(S(=O)(=O)c2ccccc2Cl)N=C1C 90252 CIYVZVCTNZBUJE-LLVKDONJSA-N 326.805 2.829 30 30 EFEC N#CC1(N2CCC3(CC2)C(=O)NCN3c2ccccc2)CCCCC1 33878804 RVXMNAGHRRJARD-UHFFFAOYSA-N 338.455 2.641 30 30 EFEC CCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(=O)c(C#N)c1C 79033 UMMGGEVDZOPWBX-UHFFFAOYSA-N 339.395 2.887 30 30 EFEC Fc1ccc2c(c1)/C(=N/NC(=S)NC[C@@H]1CCCO1)CCS2 111184 PFEDSJQFAQWMQR-RGJLELDCSA-N 339.461 2.669 30 30 EFEC CC(=O)ONc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 73727 UEOPXBXIUFPZNU-UHFFFAOYSA-N 334.397 2.994 30 30 EFEC CC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2265352016 XVNVIIRMSUKNKJ-VQGLPFKNSA-N 346.467 2.809 30 30 EFEC Cc1noc(C)c1C(=O)O/N=C(\N)c1ccc(OC(F)(F)F)cc1 4390482 KZBFSGIIZJFSPM-UHFFFAOYSA-N 343.261 2.667 30 30 EFEC C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C 238738011 WDPDGHCWVZXPFP-KXIGNHSDSA-N 342.391 2.995 30 30 EFEC biogenic COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N 5424603 MKZGVGOBXZJKGV-UHFFFAOYSA-N 329.360 2.856 30 30 EFEC in-vitro CCN(CC)C1=CC(=O)C(=NNc2ccc(Br)cn2)C=C1 2265369594 LYVSIKOGJUDRBK-UHFFFAOYSA-N 349.232 2.977 30 30 EFEC CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 118938143 XVNVIIRMSUKNKJ-VKPOMUGMSA-N 346.467 2.809 30 30 EFEC CCCN/C(=C1\C(=O)C(=O)N(c2ccccc2)C1=O)c1ccccc1 4336642 ZPTYNMFDIODZFW-WUKNDPDISA-N 334.375 2.540 30 30 EFEC C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@]4(C)O[C@@]34C[C@H]12 238787889 PZGAEBIPXRQKFC-PZSYGAARSA-N 334.412 2.630 30 30 EFEC CN(C)CCN=C1Nc2cc(O)ccc2[C@H]2c3ccccc3C(=O)[C@H]12 2265326436 MGBBOTRQZMNYKD-QZTJIDSGSA-N 335.407 2.722 30 30 EFEC N/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)c1ccncc1 20421199 SGDHSWSGTDWGOX-UHFFFAOYSA-N 336.225 2.544 30 30 EFEC CN(C)CC/N=C1/Nc2cc(O)ccc2[C@@H]2c3ccccc3C(=O)[C@@H]12 575440449 MGBBOTRQZMNYKD-ROUUACIJSA-N 335.407 2.722 30 30 EFEC O=[S@]1O[C@@H]2[C@@H](COC[C@H]2N2c3ccccc3Oc3ccccc32)O1 1857792969 NUXKTMQAQUBKFE-BSTIFOFRSA-N 345.376 2.692 30 30 EFEC CC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 79277053 DTYQFBITLYZHTR-AUYGFBLUSA-N 346.467 2.953 30 30 EFEC CCn1nc(C)cc1/C(N)=N/OC(=O)c1ccc(C(C)(C)C)cc1 4394440 XOIAPKBKKBREJA-UHFFFAOYSA-N 328.416 2.986 30 30 EFEC CC(C)S(=O)(=O)C/C(N)=N/OCc1c(Cl)cccc1Cl 4351730 RVXHQLLOMHIXDH-UHFFFAOYSA-N 339.244 2.605 30 30 EFEC CN(C)C=CC(=O)c1ccc(OCCN(C)c2ccccn2)cc1 2265270073 LULYIBTXNBZBRX-UHFFFAOYSA-N 325.412 2.855 30 30 EFEC CN(C)C=NC(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 254294669 PXWMZQZRPPTOGP-GUYCJALGSA-N 325.368 2.847 30 30 EFEC CCCCCCCCCCCCNCCNCCNCC(=O)O 22778532 FSKNXCHJIFBRBT-UHFFFAOYSA-N 329.529 2.761 30 30 EFEC in-man CCn1nc(C)cc1/C(N)=N/OC(=O)c1cc(Cl)cc(Cl)c1 4394438 DAHDVXSQKRJPFA-UHFFFAOYSA-N 341.198 2.996 30 30 EFEC CC[C@H](C)C#C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 100075218 ILCDYUPSRCDDOW-NBHGPNQESA-N 341.451 2.561 30 30 EFEC CC(=NOCc1ccc([N+](=O)[O-])cc1)c1sc2ncnn2c1C 254838864 YIDVFEZUHNFUKW-UHFFFAOYSA-N 331.357 2.948 30 30 EFEC N#C/C(=N\Nc1ccc(F)cc1F)S(=O)(=O)c1ccsc1 109398 OBMOAXBKYDQSDP-SFQUDFHCSA-N 327.337 2.749 30 30 EFEC N/C(=N/OC(=O)[C@H]1CCc2ccccc2O1)c1ccc(Cl)cc1 4324038 IRTJYOMLANVGSM-OAHLLOKOSA-N 330.771 2.897 30 30 EFEC Cc1noc(C)c1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1 4390470 CCPKNIUBFWXBSL-UHFFFAOYSA-N 327.262 2.788 30 30 EFEC CC1(C)OB(c2ccc(-c3cn4cccnc4n3)c(F)c2)OC1(C)C 2265356106 ZTVRECMNYXTWJL-UHFFFAOYSA-N 339.179 2.835 30 30 EFEC CCON=Cc1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1 254876305 VETQGMUCQNFNMK-UHFFFAOYSA-N 333.344 2.665 30 30 EFEC N#C[C@@H](/N=N/c1ccc2c(c1)COCO2)S(=O)(=O)c1ccccc1 4390129 NUWFYWBWIBDKKO-RUNIHZNKSA-N 343.364 2.960 30 30 EFEC CS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)c(Cl)c1 21983812 KZYIXYSUABRQCR-UHFFFAOYSA-N 328.773 2.537 30 30 EFEC CN(C)/C=C/C(=O)c1nn(-c2ccc(C(F)(F)F)cc2)ccc1=O 123147 DRZCVELNEFEPAR-VQHVLOKHSA-N 337.301 2.509 30 30 EFEC COc1ccc2c(c1)c(C(=O)ON1C(=O)CCC1=O)c(C)n2C1CC1 82976 FTOWXBTVQCSHDT-UHFFFAOYSA-N 342.351 2.514 30 30 EFEC CC(=O)ON=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 3134137 UXNJTMQEDAMGNM-UHFFFAOYSA-N 327.252 2.799 30 30 EFEC Cc1nn(C)c(N/N=C/c2cc(Br)cs2)c1[N+](=O)[O-] 4323986 MNTOJHOXYAPMKD-UUILKARUSA-N 344.194 2.907 30 30 EFEC CN(C)C=NC(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 254294666 PXWMZQZRPPTOGP-CXAGYDPISA-N 325.368 2.847 30 30 EFEC