smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)[C@@H]1OC(=O)C[C@]1(O[Si](C)(C)C)C(=O)OC 195758921 XERWFSBSUNGVJD-GZMMTYOYSA-N 290.344 0.238 50 30 CCGC Nc1nccnc1C(=O)N/N=C/c1ccccc1F 117456 QKHQJJNBXPAYMA-REZTVBANSA-N 259.244 0.962 50 30 CCGC C[C@]1(OCCO)NCC[C@@H]1I 604970932 WRBTUYDEIPFKJT-NKWVEPMBSA-N 271.098 0.508 50 30 CCGC C[C@H](I)[C@@H]1OC[C@@H](CO)O1 15848249 LTINPJMVDKPJJI-KVQBGUIXSA-N 258.055 0.544 50 30 CCGC world NNC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1 105888 CXUBAIOCGPKARW-UHFFFAOYSA-N 286.217 0.349 50 30 CCGC COC(=O)[C@@H]1OC(=O)C[C@@]1(O[Si](C)(C)C)C(=O)OC 195758919 XERWFSBSUNGVJD-KWQFWETISA-N 290.344 0.238 50 30 CCGC CC(C)(CNC(=O)CBr)N1CCOCC1 74942351 UVPQNWKJRFYJAV-UHFFFAOYSA-N 279.178 0.608 50 30 CCGC CNC(=S)NNC(=O)CSc1cccs1 3126595 QZTPFNVGORTGHR-UHFFFAOYSA-N 261.397 0.965 50 30 CCGC CC1(C)CC2=C(C=O)[C@]3(C=O)[C@H](O)[C@]3(C)[C@H](O)[C@H]2C1 96341658 HSOQCJLLMAXMJS-STPMZVSXSA-N 264.321 0.859 50 30 CCGC O=C1N[C@@H](CI)CC1(F)F 950757440 DOCPMEJUQDHZFC-GSVOUGTGSA-N 261.009 0.945 50 30 CCGC N#CCC(=O)NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 102932760 CPOBSGOGBUQPOY-CIUDSAMLSA-N 250.327 0.360 50 30 CCGC COc1ccc(C(=O)NNC(=O)c2snnc2C)cc1 155011 HMYOEDUIGBXFGH-UHFFFAOYSA-N 292.320 0.930 50 30 CCGC CO[C@@H]1C[C@@H](C(=O)NN)N(C(=O)OC(C)(C)C)C1 222516792 ROIXNKYOQYACCD-SFYZADRCSA-N 259.306 0.001 50 30 CCGC C=CNC(=S)NNC(=O)COc1ccccc1 4336147 MRICCNJVEWDWFW-UHFFFAOYSA-N 251.311 0.704 50 30 CCGC CC(C)[C@H](Br)C(=O)N[C@H]1CCS(=O)(=O)C1 19470046 XBNZHZZZSRVSTC-YUMQZZPRSA-N 298.202 0.709 50 30 CCGC in-vitro CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(C=O)ccc21 201300639 RNWAFVRASZKNCT-UHFFFAOYSA-N 289.096 0.917 50 30 CCGC O=S(=O)(O)OC[C@@H](Br)CBr 111871917 FSRLUIVKALGLMR-VKHMYHEASA-N 297.952 0.964 50 30 CCGC CNC(=O)NNC(=O)c1c(C)noc1-c1cc(C)on1 4394545 NVZZEJJPWDPZBE-UHFFFAOYSA-N 279.256 0.520 50 30 CCGC O=S1(=O)CCC(OCCBr)CC1 725261639 RIAFBPDEAJBXJI-UHFFFAOYSA-N 257.149 0.975 50 30 CCGC COC(=O)[C@H](Cl)[C@@](C)(O)P(=O)(OC)OC 2038904 VMFMWADWPYXFMW-FSPLSTOPSA-N 260.610 0.961 50 30 CCGC CC(=O)OC[C@H]1OC(C#N)=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6662198 OPOUWJFXZRRHOV-UPJWGTAASA-N 297.263 0.219 50 30 CCGC C=C(C)C(=O)OCC[N+](C)(C)C[C@H](O)CCl 5158216 TXZDFERKDKICLU-SNVBAGLBSA-N 250.746 0.782 50 30 CCGC CC(=O)NNC(=O)c1c(C)noc1-c1cc(C)on1 4394544 CMCKDAZZCRWVTM-UHFFFAOYSA-N 264.241 0.727 50 30 CCGC NNC(=O)Cc1csc2nc(-c3ccccc3)nn12 115496 SZNVWCOYOUKXES-UHFFFAOYSA-N 273.321 0.990 50 30 CCGC C[C@H](I)[C@H]1OC[C@@H](CO)O1 15848251 LTINPJMVDKPJJI-JKUQZMGJSA-N 258.055 0.544 50 30 CCGC world CSc1nc(C)nc(N/C=C(\C#N)S(C)(=O)=O)n1 3083041 AAGVMVOUSPLMDS-FNORWQNLSA-N 285.354 0.723 50 30 CCGC O=C1O[C@H]2[C@@H]3O[C@H](C[C@H]13)[C@H]2I 100548149 RKMPAOIJAUYXRD-YDMGZANHSA-N 266.034 0.503 50 30 CCGC COCCCNC(=S)NNC(=O)c1ccncc1 3139044 ZRMITAYSJZTWGT-UHFFFAOYSA-N 268.342 0.227 50 30 CCGC CS(=O)(=O)SCCCSS(C)(=O)=O 2379165 FYOFJBJNUNSBCA-UHFFFAOYSA-N 264.415 0.762 50 30 CCGC in-vitro COCCCS(=O)(=O)NCCBr 70848193 KWUUEANUFIIZIA-UHFFFAOYSA-N 260.153 0.337 50 30 CCGC in-vitro OB(O)c1c(Br)ccc2ncccc12 238611804 APUXNQNTDWOYEX-UHFFFAOYSA-N 251.876 0.677 50 30 CCGC COc1nc(NC(=O)OC(C)(C)C)ccc1B(O)O 309815129 XQECPCYSZJXNPN-UHFFFAOYSA-N 268.078 0.117 50 30 CCGC COC(=O)[C@@H](NC(=O)CBr)C(C)C 36489686 KRFWOCTZRRSBEI-ZETCQYMHSA-N 252.108 0.695 50 30 CCGC CC(C)(C)OC(=O)N1CCc2ncc(B(O)O)cc2C1 204257685 IPKIHKMBYZMVIC-UHFFFAOYSA-N 278.117 0.055 50 30 CCGC CNC(=S)NNC(=O)CSc1ccccc1 2142872 GOMYGYSOCCFALZ-UHFFFAOYSA-N 255.368 0.904 50 30 CCGC CC(C)C[C@@H](NC(=O)Cc1ccsc1)C(=O)NN 125159 KVHPZMHCWJFGMI-SNVBAGLBSA-N 269.370 0.811 50 30 CCGC CC(C)(O)C(C)(C)OC(=O)Cc1cccc(B(O)O)c1 204201016 LBBHYFHFHRHLKW-UHFFFAOYSA-N 280.129 0.002 50 30 CCGC N#CC(C#N)=CN[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 3120429 GIILUFYHOTTZSI-CHWSQXEVSA-N 288.263 0.510 50 30 CCGC Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2)[nH]n1 78016 UOFDDMCCMJEPIV-UHFFFAOYSA-N 280.309 0.341 50 30 CCGC O=C(OCCO)[C@@H](Br)CBr 5113636 FODLZNVVRJLINF-BYPYZUCNSA-N 275.924 0.680 50 30 CCGC N#CC(C#N)=CN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 3120430 GIILUFYHOTTZSI-STQMWFEESA-N 288.263 0.510 50 30 CCGC CCOC(=O)N(OC(C)=O)P(=O)(N1CC1)N1CC1 101210565 IATZQORMMQOVAJ-UHFFFAOYSA-N 277.217 0.662 50 30 CCGC CC[Si](OCCOC)(OCCOC)OCCOC 195767056 FORHPIYYTQZPDW-UHFFFAOYSA-N 282.409 0.934 50 30 CCGC CC1=C[C@@]2(C)[C@H]3C(=O)OC(=O)[C@H]3[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12 2265357461 VPEBWHJXHKKKRE-ZNVGEQGXSA-N 276.244 0.214 50 30 CCGC CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NN 125157 KVHPZMHCWJFGMI-JTQLQIEISA-N 269.370 0.811 50 30 CCGC N/C(=N\NC(=O)Nc1ccccc1)c1cnccn1 4394851 VMKLZLDWYUWIFO-UHFFFAOYSA-N 256.269 0.919 50 30 CCGC CC(C)NC(=S)NNC(=O)[C@H]1C[C@H]2CC[C@H]1O2 102922912 OPTXEYPDLGKIIC-HRDYMLBCSA-N 257.359 0.458 50 30 CCGC CCOC(=O)NNc1ccc(N(C)C[C@H](C)O)nn1 2003304 RIRSGFLEXKULRP-QMMMGPOBSA-N 269.305 0.367 50 30 CCGC Cc1ccc(C)n1-c1cc(B(O)O)c(Cl)cn1 204251592 SMNTWHAMFRDLGE-UHFFFAOYSA-N 250.494 0.822 50 30 CCGC Cc1cc(B(O)O)cnc1N(C)Cc1ccccc1 211571282 XGSSKTJSBJKLAH-UHFFFAOYSA-N 256.114 0.706 50 30 CCGC O=C(NNC(=S)NCc1ccco1)C(F)(F)F 4394886 CYSLOIBBZWXYTM-UHFFFAOYSA-N 267.232 0.837 50 30 CCGC O=C1O[C@@H]2[C@@H](I)[C@H]3C[C@H]1[C@H]2O3 238855298 RKMPAOIJAUYXRD-DSOBHZJASA-N 266.034 0.503 50 30 CCGC CNC(=S)NNC(=O)CSCCOc1ccccc1 2144392 NKWOTDJUMDYDEC-UHFFFAOYSA-N 299.421 0.924 50 30 CCGC CCn1nc(C)cc1C(=O)NNC(=S)NCCCOC 3126897 KYBIENIOJCNQLH-UHFFFAOYSA-N 299.400 0.357 50 30 CCGC COC(CNC(=S)NNC(=O)c1ccc(C)cc1)OC 2158319 AIKUGSJMLSHYCB-UHFFFAOYSA-N 297.380 0.723 50 30 CCGC NNC(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1 6862787 VPFLOHZZKPBLIE-UHFFFAOYSA-N 287.110 0.637 50 30 CCGC COc1cc2ncnc(SCC(=O)NN)c2cc1OC 116437 USWDHYJLMPBNFL-UHFFFAOYSA-N 294.336 0.729 50 30 CCGC Cc1cc(CNC(=O)OC(C)(C)C)ncc1B(O)O 309962478 JBPHUJZCYRJODN-UHFFFAOYSA-N 266.106 0.095 50 30 CCGC CN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)C 3120058 QFLHFTZMKWGBAF-FIFLTTCUSA-N 254.315 0.254 50 30 CCGC CNC(=S)NNC(=O)c1cnn(-c2ccccc2)c1N 154389 NCNRIKTZEAWFLK-UHFFFAOYSA-N 290.352 0.193 50 30 CCGC C[C@@H]1O[C@@H](c2cccc(N=C=S)c2)[C@@H](O)[C@H](O)[C@@H]1O 223745170 PGWHFWPQUYHRDN-HONSUDCCSA-N 281.333 0.963 50 30 CCGC CCOC(=O)CNC(=O)NNC(=O)OC(C)(C)C 95220986 GGWOXYFHEXGDTM-UHFFFAOYSA-N 261.278 0.288 50 30 CCGC in-vitro COC(=O)[C@H](Cl)[C@](C)(O)P(=O)(OC)OC 2038903 VMFMWADWPYXFMW-CAHLUQPWSA-N 260.610 0.961 50 30 CCGC Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O 12374151 MORVOYPJRATMRS-UHFFFAOYSA-N 256.693 0.063 50 30 CCGC CNC(=S)NNC(=O)c1c(C)nc2cc(C)ccn12 13658617 DCLGSARYBSNVJH-UHFFFAOYSA-N 277.353 0.690 50 30 CCGC C[C@@H]1O[C@H](Oc2ccc(N=C=S)cc2)[C@@H](O)[C@H](O)[C@@H]1O 96347730 UDYHMLWCTHVMQT-RCGNDRPLSA-N 297.332 0.627 50 30 CCGC O[C@@H]1[C@@H](CCl)O[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O 32092626 BRJPYYRBSYQLEC-RMPHRYRLSA-N 274.700 0.112 50 30 CCGC CCNC(=S)NNC(=O)c1c(C)nc2ccccn12 2145519 OUIZDNAHFNEQFM-UHFFFAOYSA-N 277.353 0.772 50 30 CCGC COc1cc([N+](=O)[O-])ccc1OC(=O)[C@@H]1CCC(=O)N1 5999158 ZKPBFAPKUAHRCU-QMMMGPOBSA-N 280.236 0.787 50 30 CCGC N#Cc1cccnc1NNC(=O)c1nccnc1C(=O)O 4307638 UBMWVSIMFDWORH-UHFFFAOYSA-N 284.235 0.198 50 30 CCGC OC[C@H]1CO[C@@H](CCI)O1 3830934 YPSNTKGTKXXRGU-NTSWFWBYSA-N 258.055 0.545 50 30 CCGC CCN(Cc1cncc(B(O)O)c1C)C(=O)OC(C)(C)C 2265356076 JNDVLOGSVMMOBD-UHFFFAOYSA-N 294.160 0.827 50 30 CCGC C[C@H](I)[C@@H]1OC[C@H](CO)O1 3830938 LTINPJMVDKPJJI-HCWXCVPCSA-N 258.055 0.544 50 30 CCGC world CS(=O)(=O)SCCSS(C)(=O)=O 2379131 GTLRPXXCQSUDLL-UHFFFAOYSA-N 250.388 0.372 50 30 CCGC in-vitro COC(=O)c1cc(/C=N/NC(=O)c2cccnc2)cn1C 112835 PKRAPTYHZYWZEV-FRKPEAEDSA-N 286.291 0.971 50 30 CCGC Cc1cc(C(=O)NNS(C)(=O)=O)nn1C(C)(C)C 117815 UZVDICONBOTUKM-UHFFFAOYSA-N 274.346 0.141 50 30 CCGC CCOC(=O)NNc1ccc(N(C)C[C@@H](C)O)nn1 2003302 RIRSGFLEXKULRP-MRVPVSSYSA-N 269.305 0.367 50 30 CCGC CCOC(=O)NC(=S)NNC(=O)c1cccnc1 3157721 LHHILNOBNACEKX-UHFFFAOYSA-N 268.298 0.347 50 30 CCGC O=C1O[C@@H]2[C@H](I)[C@H]3C[C@@H]1[C@H]2O3 100548147 RKMPAOIJAUYXRD-QZABAPFNSA-N 266.034 0.503 50 30 CCGC C[C@H]1CN(c2cnccn2)CCN1C(=O)CCl 1081260673 QXAROCNGBLFWDY-VIFPVBQESA-N 254.721 0.753 50 30 CCGC NS(=O)(=O)c1ccc(N=C=S)c2nonc12 59316409 HWFBOFAKQCMAPO-UHFFFAOYSA-N 256.268 0.605 50 30 CCGC CCOC(=O)C1(C(=O)OCC)C[C@@H](CCl)O1 642879357 JSWYGUYAIAXNNR-ZETCQYMHSA-N 250.678 0.879 50 30 CCGC CO[Si](OC)(OC)C1=CC[C@@H]2C(=O)OC(=O)[C@H]2C1 196173621 JXZIXXKVRPNYNK-IUCAKERBSA-N 272.329 0.440 50 30 CCGC COC(=O)[C@@H](Cl)[C@](C)(O)P(=O)(OC)OC 2038901 VMFMWADWPYXFMW-IYSWYEEDSA-N 260.610 0.961 50 30 CCGC CC(C)NC(=S)NNC(=O)[C@@H]1C[C@H]2CC[C@H]1O2 102922909 OPTXEYPDLGKIIC-IWSPIJDZSA-N 257.359 0.458 50 30 CCGC O=S(=O)(O)OC[C@H](Br)CBr 111871912 FSRLUIVKALGLMR-GSVOUGTGSA-N 297.952 0.964 50 30 CCGC COC(=O)CCN1CCC[C@H](Br)C1=O 70061136 OYGXRMHTBAOIRC-ZETCQYMHSA-N 264.119 0.935 50 30 CCGC C/C=C(\C)C(=O)NC(=S)NNC(=O)c1cccnc1 2155395 MMSGLZPFZXPXHS-FPYGCLRLSA-N 278.337 0.683 50 30 CCGC CCOC(=O)/C(C#N)=C/N[C@@H]1CCCCNC1=O 20413382 STXWFRGKRWKVHA-AAXQSMANSA-N 251.286 0.215 50 30 CCGC COCCOCCOCCOCCC(=O)Cl 144354431 SGLAPNJROIALSZ-UHFFFAOYSA-N 254.710 0.838 50 30 CCGC N#CCC(=O)NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2 102932759 CPOBSGOGBUQPOY-XHNCKOQMSA-N 250.327 0.360 50 30 CCGC CC(=O)O[Si](OC(C)=O)(OC(C)=O)OC(C)(C)C 195765689 JCFIEFCORBGQHK-UHFFFAOYSA-N 278.333 0.926 50 30 CCGC NNC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 74942807 MOINEIASVCHVFJ-NSHDSACASA-N 279.296 0.014 50 30 CCGC in-vitro CN(C)c1ccc(C(=O)NNC(=O)/C=C\C(=O)O)cc1 4305661 MQJKFIIARBWDIP-FPLPWBNLSA-N 277.280 0.154 50 30 CCGC Nc1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1 5420900 BFLNGKUCFYKCFZ-IUCAKERBSA-N 293.150 0.583 50 30 CCGC O=C(O)/C=C/C(=O)NNC(=O)c1ccccc1-n1cccc1 3126488 USVLJUMAYYWHLR-BQYQJAHWSA-N 299.286 0.879 50 30 CCGC CCOC(=O)/C=C(/C)O[SiH2]C(OCC)OCC 201139136 ISKKJTHNUIUTIS-HJWRWDBZSA-N 262.378 0.910 50 30 CCGC N#CC(C#N)=CN[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 3120431 GIILUFYHOTTZSI-QWHCGFSZSA-N 288.263 0.510 50 30 CCGC O=C(O)COCC(=O)NNc1c(Cl)cncc1Cl 4324867 NVZRWHRGDIJXIJ-UHFFFAOYSA-N 294.094 0.933 50 30 CCGC CO[Si](CCCOC[C@H]1COCO1)(OC)OC 195811953 GDMORJPWOKEOJP-JTQLQIEISA-N 266.366 0.644 50 30 CCGC NNC(=O)CNC(=O)CSc1nc2ccccc2s1 4343585 KGZQWGTUILDXQU-UHFFFAOYSA-N 296.377 0.495 50 30 CCGC CC(C)(C)S(=O)(=O)/C(C#N)=C/N1CCOCC1 96057 LWLPEZRPPQYCEI-MDZDMXLPSA-N 258.343 0.897 50 30 CCGC COC(=O)[C@@H](Cl)[C@@](C)(O)P(=O)(OC)OC 2038902 VMFMWADWPYXFMW-VDTYLAMSSA-N 260.610 0.961 50 30 CCGC CN(C)C(=O)CN(CC(F)(F)F)C(=O)CCl 37654193 FTZHNFGRSXGRLO-UHFFFAOYSA-N 260.643 0.704 50 30 CCGC c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1 195503579 YGHSPISFNKUQEY-UHFFFAOYSA-N 280.400 0.956 50 30 CCGC C=C(C)C(=O)OCC[N+](C)(C)C[C@@H](O)CCl 5158219 TXZDFERKDKICLU-JTQLQIEISA-N 250.746 0.782 50 30 CCGC CC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1 2148030 OFKITBGXOJEEQK-UHFFFAOYSA-N 282.281 0.250 50 30 CCGC N#CCC(=O)NNC(=S)NCc1cccs1 3120563 XBBBWCAPGCHPMW-UHFFFAOYSA-N 254.340 0.657 50 30 CCGC NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1 93785 WJTXNYDLMZNKBZ-UHFFFAOYSA-N 287.110 0.637 50 30 CCGC N#Cc1cccnc1NNC(=O)CSCC(=O)O 4307636 JMWXJMFHWNEQHM-UHFFFAOYSA-N 266.282 0.214 50 30 CCGC O=NN(CCCl)C(=O)NC1CCS(=O)(=O)CC1 4962444 MHOURTKZILVYRM-UHFFFAOYSA-N 283.737 0.495 50 30 CCGC O=S(=O)(CCCl)CS(=O)(=O)CCCl 5113361 CJUSGQJXURKKBQ-UHFFFAOYSA-N 269.171 0.251 50 30 CCGC Cn1nc(O)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 164622 UJCSRQBMJNYJBO-NTUHNPAUSA-N 289.251 0.798 50 30 CCGC CCOC(=O)/C(C#N)=C/N[C@H]1CCCCNC1=O 20413386 STXWFRGKRWKVHA-DDXVTDLHSA-N 251.286 0.215 50 30 CCGC CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C[C@@H](Cl)C1=O 38439959 YNXWNUDKQUAYNE-OQPBUACISA-N 297.694 0.306 50 30 CCGC CCOC(=O)C1(C(=O)OCC)C[C@H](CCl)O1 642879356 JSWYGUYAIAXNNR-SSDOTTSWSA-N 250.678 0.879 50 30 CCGC Cc1ccc(C(=O)N/N=C(\N)c2cnccn2)cc1 8536235 LBIPNJIBNZJBQK-UHFFFAOYSA-N 255.281 0.835 50 30 CCGC COc1cc(COc2ccc(B(O)O)cc2)cc(OC)c1 198054938 VGULDMBLXOLKDX-UHFFFAOYSA-N 288.108 0.963 50 30 CCGC CC1=C[C@@]2(C)[C@@H]3C(=O)OC(=O)[C@H]3[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12 2265357458 VPEBWHJXHKKKRE-LJSRYIRMSA-N 276.244 0.214 50 30 CCGC COC(=O)C/C(=N\NC(=O)c1cccs1)C(=O)OC 4299988 HIYXVKMUCCFSID-KPKJPENVSA-N 284.293 0.570 50 30 CCGC Cn1cccc1C(=O)NNC(=N)CN1CCCCC1 4323393 IDNLLYYATRJNBS-UHFFFAOYSA-N 263.345 0.723 50 30 CCGC CO[Si](OC)(OC)C1=CC[C@H]2C(=O)OC(=O)[C@@H]2C1 196173604 JXZIXXKVRPNYNK-RKDXNWHRSA-N 272.329 0.440 50 30 CCGC CN(N)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 95218221 IYHBQAMSVJKOHY-UHFFFAOYSA-N 258.322 0.465 50 30 CCGC in-vitro CC(C)(C)OC(=O)N1CCc2cc(B(O)O)cnc21 202309561 WWTDOLMVSVCNSN-UHFFFAOYSA-N 264.090 0.059 50 30 CCGC CC(=O)NC(=O)/C(C#N)=C/N1CCN(c2ccccc2)CC1 170804 IPASRDYFPVKUFP-WYMLVPIESA-N 298.346 0.879 50 30 CCGC OC[C@H](O)COC[C@H](Br)CBr 5131794 OBVZGDWMAIVICC-RITPCOANSA-N 291.967 0.515 50 30 CCGC CCC(=O)NNC(=O)NCCOc1ccccc1 34077464 BPFGUDVBAKOSJL-UHFFFAOYSA-N 251.286 0.806 50 30 CCGC CC(C)NC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1 3171226 BDQVXTQPJCGHRV-UHFFFAOYSA-N 266.257 0.947 50 30 CCGC CS(=O)(=O)NNC(=O)c1csc(-c2cccnc2)n1 172312 FVGOAFJXKGLCTH-UHFFFAOYSA-N 298.349 0.399 50 30 CCGC CO/N=C(\C(=O)OC)c1csc(NC(=O)CCl)n1 44709898 DSUKGTNPMZEBAZ-QPEQYQDCSA-N 291.716 0.844 50 30 CCGC CCO[Si](CCCNNC(N)=O)(OCC)OCC 604936951 HYXYCKYZVXPGCQ-UHFFFAOYSA-N 279.413 0.598 50 30 CCGC Nc1ccccc1C(=O)NNC(=O)c1ccccc1N 144394 SPFZLGKZSROIJB-UHFFFAOYSA-N 270.292 0.926 50 30 CCGC CNC(=O)NNC(=O)C[C@@H]1Sc2ccccc2NC1=O 125899 IZBBVUISWJDZOD-VIFPVBQESA-N 294.336 0.450 50 30 CCGC C[C@@H]1CN(c2cnccn2)CCN1C(=O)CCl 1081260672 QXAROCNGBLFWDY-SECBINFHSA-N 254.721 0.753 50 30 CCGC CNC(=O)NNC(=O)C[C@H]1Sc2ccccc2NC1=O 125901 IZBBVUISWJDZOD-SECBINFHSA-N 294.336 0.450 50 30 CCGC Cn1ncc(C(=O)O)c1NNC(=O)CC(C)(C)CC(=O)O 4324254 XCFJUUHEFIYRMS-UHFFFAOYSA-N 298.299 0.452 50 30 CCGC COc1cc(C(=O)NNC(N)=S)cc(OC)c1OC 99068 SMHFGWKCWJJQDZ-UHFFFAOYSA-N 285.325 0.190 50 30 CCGC O=C1N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O1 103709269 KWNIHCJDDYRQFW-RXMQYKEDSA-N 268.191 0.470 50 30 CCGC in-vitro COCCCNC(=S)NNC(=O)c1csc(C)n1 13658514 DMYQNJPFUWUCFA-UHFFFAOYSA-N 288.398 0.597 50 30 CCGC O=S(=O)(CCCl)COCS(=O)(=O)CCCl 5113359 PEPHICBDUBUZCC-UHFFFAOYSA-N 299.197 0.225 50 30 CCGC CC(=O)[C@@H]1CCCN1NCC(=O)OC(=O)C(F)(F)F 1081094542 YPXCWQYKQXYMKY-ZETCQYMHSA-N 282.218 0.177 50 30 CCGC NNC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CCO1 74942809 MOINEIASVCHVFJ-LLVKDONJSA-N 279.296 0.014 50 30 CCGC in-vitro OB(O)c1ccc(OC(F)F)c(C(F)(F)F)c1 198065244 NPFRNEQAEFRASI-UHFFFAOYSA-N 255.935 0.987 50 30 CCGC CCC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1 2148031 OFBBLWNBZRRDBS-UHFFFAOYSA-N 296.308 0.640 50 30 CCGC Cc1ccc(-c2nnn(CC(=O)NN)n2)cc1Cl 89840 ACXSKQGDSVFTDU-UHFFFAOYSA-N 266.692 0.292 50 30 CCGC O=C1C[C@H]2CC[C@@H]([C@H]1Br)S2(=O)=O 669371523 CRNCHDFHEKQLRU-PIYBLCFFSA-N 253.117 0.669 50 30 CCGC COc1ccccc1[C@@H]1OC(=O)C[C@H]1C(=O)NN 4300764 GZMNTEULIOHDHB-KCJUWKMLSA-N 250.254 0.289 50 30 CCGC O=C1O[C@@H]2[C@@H](I)[C@H]3C[C@@H]1[C@H]2O3 216606996 RKMPAOIJAUYXRD-VFUOTHLCSA-N 266.034 0.503 50 30 CCGC OB(O)c1cc(C(F)(F)F)ccc1OC(F)F 198065220 IVGKCBYQINTZRB-UHFFFAOYSA-N 255.935 0.987 50 30 CCGC CC(C)[C@@H](Br)C(=O)N[C@H]1CCS(=O)(=O)C1 19470044 XBNZHZZZSRVSTC-JGVFFNPUSA-N 298.202 0.709 50 30 CCGC in-vitro N#CC(N)=C(C#N)N=Cc1cc(O)c(O)cc1[N+](=O)[O-] 2265279833 YLBPELYIOOTIAT-UHFFFAOYSA-N 273.208 0.642 50 30 CCGC OB(O)c1ccc(OCCOCc2ccccc2)cc1 196865197 DGINCKNPCLXVJX-UHFFFAOYSA-N 272.109 0.962 50 30 CCGC CS(=O)(=O)NC(=O)CCCCBr 59714138 LLHBJNWMKOAJDD-UHFFFAOYSA-N 258.137 0.627 50 30 CCGC NNC(=O)C[S@@](=O)Cc1cccc(C(F)(F)F)c1 12339787 ALYDXRIQYQQJEJ-GOSISDBHSA-N 280.271 0.944 50 30 CCGC NNC(=O)CSCCS(=O)(=O)c1ccccc1 2159752 DRFCBSYNHYWPME-UHFFFAOYSA-N 274.367 0.183 50 30 CCGC CC1=C[C@@]2(C)[C@H]3C(=O)OC(=O)[C@@H]3[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12 2265357460 VPEBWHJXHKKKRE-XODDFZSWSA-N 276.244 0.214 50 30 CCGC NS(=O)(=O)c1ccc(NNC(=O)C2CCC2)cc1 148297 LWAMCALGIYDGFV-UHFFFAOYSA-N 269.326 0.577 50 30 CCGC O[C@H]1[C@@H]2C[C@H]([C@H]1O)[C@@H](Br)[C@H]2Br 195873782 LKOXXTLKTPFBTD-BEOVHNCFSA-N 285.963 0.885 50 30 CCGC OC[C@@H](O)COC[C@@H](Br)CBr 5131950 OBVZGDWMAIVICC-NTSWFWBYSA-N 291.967 0.515 50 30 CCGC NNC(=O)c1cc(I)ccc1O 2784359 RVUJPMIELACRAY-UHFFFAOYSA-N 278.049 0.600 50 30 CCGC CO[Si](CCCOC[C@@H]1COCO1)(OC)OC 195811952 GDMORJPWOKEOJP-SNVBAGLBSA-N 266.366 0.644 50 30 CCGC C=CC(=O)NCCCCNC(=O)CBr 396126413 FBSIOTJYNBOUOA-UHFFFAOYSA-N 263.135 0.580 50 30 CCGC CO[Si](OC)(OC)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1 196173616 JXZIXXKVRPNYNK-BDAKNGLRSA-N 272.329 0.440 50 30 CCGC NC(=O)NNC(=O)C=Cc1cnc2ccccc2c1 2265279219 OHWYBEJOFGZCAX-UHFFFAOYSA-N 256.265 0.948 50 30 CCGC O=C(Cl)COCCOCCOCC(=O)Cl 111870191 RKXVBWUJVGVUDT-UHFFFAOYSA-N 259.085 0.567 50 30 CCGC OB(O)c1cc(F)cc(F)c1OCC(F)(F)F 198064699 AZYREAMQJBZUHH-UHFFFAOYSA-N 255.935 0.586 50 30 CCGC C[C@@H]1O[C@@H](Oc2ccc(N=C=S)cc2)[C@H](O)[C@H](O)[C@H]1O 604971864 UDYHMLWCTHVMQT-HPMQQCADSA-N 297.332 0.627 50 30 CCGC O=Nc1ccc(NNC(=O)c2cc[n+]([O-])cc2)c(=O)cc1 5758368 VICCRTMLKQJQCA-UHFFFAOYSA-N 286.247 0.835 50 30 CCGC COc1cccc(OC)c1C(=O)NNC(N)=S 75376 GGBCUPDEDQDMLB-UHFFFAOYSA-N 255.299 0.182 50 30 CCGC OC[C@H](O)COC[C@@H](Br)CBr 5131796 OBVZGDWMAIVICC-WDSKDSINSA-N 291.967 0.515 50 30 CCGC O=C(OCCO)[C@H](Br)CBr 5113635 FODLZNVVRJLINF-SCSAIBSYSA-N 275.924 0.680 50 30 CCGC O=P(O)(O)C(Br)P(=O)(O)O 59479191 WKBWYLXFNPONGU-UHFFFAOYSA-N 254.897 0.020 50 30 CCGC in-vitro C=CCNC(=S)NNC(=O)Cc1ccc([N+](=O)[O-])cc1 2144268 SDQAIOWAROXTDQ-UHFFFAOYSA-N 294.336 0.819 50 30 CCGC CC(C)[C@@H](Br)C(=O)N[C@@H]1CCS(=O)(=O)C1 19470040 XBNZHZZZSRVSTC-HTQZYQBOSA-N 298.202 0.709 50 30 CCGC in-vitro COC(=O)[C@H]1OC(=O)C[C@@]1(O[Si](C)(C)C)C(=O)OC 195758918 XERWFSBSUNGVJD-KCJUWKMLSA-N 290.344 0.238 50 30 CCGC Nc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccco1 4306929 ZRRPZOQTRSHDKU-UHFFFAOYSA-N 290.235 0.845 50 30 CCGC CC(C)(C)OC(=O)COCc1ocnc1C(=O)NN 334163812 IPEVMFGPCGRDPD-UHFFFAOYSA-N 271.273 0.136 50 30 CCGC Cc1nnsc1C(=O)NNC(=O)c1cccs1 138971 QRWUYYOINLSXKQ-UHFFFAOYSA-N 268.323 0.983 50 30 CCGC CC(C)(C)OC(=O)N1CCc2cc(B(O)O)cnc2C1 206097116 NYEJCLPKJRHLQB-UHFFFAOYSA-N 278.117 0.055 50 30 CCGC CNC(=S)NNC(=O)c1cnccc1C(F)(F)F 124581 PBGDANCXTVUGPO-UHFFFAOYSA-N 278.259 0.839 50 30 CCGC OB(O)c1cc(Br)nc(N2CCCC2)c1 604934416 UAZRNGQDZBNNFH-UHFFFAOYSA-N 270.923 0.124 50 30 CCGC OC[C@H]1CO[C@H](CCI)O1 3830936 YPSNTKGTKXXRGU-WDSKDSINSA-N 258.055 0.545 50 30 CCGC COc1nc(C)nc(N/C=C(\C#N)C(=O)C2CC2)n1 6861462 YGCJSBRXOCTXNX-RMKNXTFCSA-N 259.269 0.987 50 30 CCGC COC(=O)CCN1CCC[C@@H](Br)C1=O 70061137 OYGXRMHTBAOIRC-SSDOTTSWSA-N 264.119 0.935 50 30 CCGC COc1cccc(C=NNC(=O)OCCO)c1O 2265271897 BUJHEGUAXVKUOY-UHFFFAOYSA-N 254.242 0.453 50 30 CCGC OB(O)c1cc(F)c(Cl)cc1Br 709669166 MXFMTMOIKSYSPI-UHFFFAOYSA-N 253.263 0.921 50 30 CCGC CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1B(O)O 725325619 ILEBBKFPOGIGBM-UHFFFAOYSA-N 294.116 0.073 50 30 CCGC NNC(=O)c1n[nH]c2ccc(Br)cc12 89196590 OZDHQHQXZBIRNT-UHFFFAOYSA-N 255.075 0.929 50 30 CCGC COc1cnc(NC(=O)NP(=O)(N2CC2)N2CC2)nc1 8214553 DQRQBRDDSALHQM-UHFFFAOYSA-N 298.243 0.346 50 30 CCGC O=C1C[C@H]2COC[C@H](I)[C@H]2O1 22002576 GWDBYNQGDALLEG-VPLCAKHXSA-N 268.050 0.752 50 30 CCGC O=C1C[C@H]2CC[C@@H]([C@@H]1Br)S2(=O)=O 669371524 CRNCHDFHEKQLRU-PRMYIZFSSA-N 253.117 0.669 50 30 CCGC COC(CNC(=S)NNC(=O)Nc1ccccc1)OC 2143852 DMDYQBCJFBCGEO-UHFFFAOYSA-N 298.368 0.806 50 30 CCGC CNC(=S)NNC(=O)c1csc(-c2cccnc2)n1 172337 PIIBFMULUKHSLI-UHFFFAOYSA-N 293.377 0.944 50 30 CCGC C/C(=N\NC(N)=O)c1ccccc1OCC(=O)O 137689 UMIILYKJDBYWOV-NTUHNPAUSA-N 251.242 0.542 50 30 CCGC CC(C)(O)C(C)(C)OC(=O)Cc1ccc(B(O)O)cc1 204368725 TVMYIKVSJRDLLN-UHFFFAOYSA-N 280.129 0.002 50 30 CCGC C[C@@H](Cl)Cn1cnc2c1c(=O)n(C)c(=O)n2C 5115952 YAPLUWBOORSOHV-ZCFIWIBFSA-N 256.693 0.061 50 30 CCGC COC(=O)CCN1CC[C@@H](Br)C1=O 82607398 DPGOCCHUVOACQF-ZCFIWIBFSA-N 250.092 0.545 50 30 CCGC CO[Si](OC)(OC)C1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1 196173609 JXZIXXKVRPNYNK-DTWKUNHWSA-N 272.329 0.440 50 30 CCGC CC(C)(C)OC(=O)Nc1ccc(B(O)O)c(F)n1 306814539 CPIHFPSVUYMDIG-UHFFFAOYSA-N 256.042 0.248 50 30 CCGC COC(=O)C/C(=N\NC(=O)c1ccccc1N)C(=O)OC 4300189 IBIJDFQNNWTVKT-XNTDXEJSSA-N 293.279 0.091 50 30 CCGC NNC(=O)c1csc(CS(=O)(=O)c2ccccn2)n1 4365128 YQCGNFCJASMEHU-UHFFFAOYSA-N 298.349 0.116 50 30 CCGC CCOC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1 100073880 HATHOOABCCNPIQ-UWVGGRQHSA-N 281.220 0.831 50 30 CCGC O=C(O)/C=C/NNC(=O)c1ccc([N+](=O)[O-])cc1 3129295 PLOKXIUTBMHEFC-AATRIKPKSA-N 251.198 0.428 50 30 CCGC CC(=O)O[Si](CCCS)(OC(C)=O)OC(C)=O 195765738 QOCXHIDKNIMUKQ-UHFFFAOYSA-N 280.374 0.935 50 30 CCGC OB(O)c1ccc2c(c1)CCC21SCCS1 196236789 JVWLFCWJEYPPSC-UHFFFAOYSA-N 252.169 0.945 50 30 CCGC O=C1N[C@H](CI)CC1(F)F 950757441 DOCPMEJUQDHZFC-VKHMYHEASA-N 261.009 0.945 50 30 CCGC O=C1OC(=O)C12C=CC(c1ccccc1)=CC21C(=O)OC1=O 198830242 YYHVNQFLDIHUPD-UHFFFAOYSA-N 296.234 0.779 50 30 CCGC CC(C)(C)OC(=O)N1CCN(/C(N)=C/C#N)CC1 204027808 ZWYJNFWYLBBBPB-ONNFQVAWSA-N 252.318 0.863 50 30 CCGC COc1ccccc1[C@H]1OC(=O)C[C@H]1C(=O)NN 4300763 GZMNTEULIOHDHB-LDYMZIIASA-N 250.254 0.289 50 30 CCGC CS(=O)(=O)C12COC(CBr)(C1)C2 2265385258 XRRFUKNPJMLOAF-UHFFFAOYSA-N 255.133 0.728 50 30 CCGC CC12C(=O)OC(=O)C1(C)C1(C)C(=O)OC(=O)C21C 101430697 GTDPSWPPOUPBNX-UHFFFAOYSA-N 252.222 0.192 50 30 CCGC Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NN)c1 8559004 SQKJQEONVPDEDY-UHFFFAOYSA-N 259.269 0.574 50 30 CCGC NNC(=O)CC1=Nn2c(nnc2-c2cccs2)SC1 4336107 PPNPAQHIOKICCQ-UHFFFAOYSA-N 294.365 0.696 50 30 CCGC OC[C@@H]1CO[C@@H](CCI)O1 3830935 YPSNTKGTKXXRGU-PHDIDXHHSA-N 258.055 0.545 50 30 CCGC COC(=O)CCN1CC[C@H](Br)C1=O 82607396 DPGOCCHUVOACQF-LURJTMIESA-N 250.092 0.545 50 30 CCGC CC(C)[C@H](Br)C(=O)N[C@@H]1CCS(=O)(=O)C1 19470042 XBNZHZZZSRVSTC-SFYZADRCSA-N 298.202 0.709 50 30 CCGC in-vitro O=C1CC[C@@H](C(=O)Oc2ccc([N+](=O)[O-])cc2)N1 111876002 LULJKDDAVJXNFS-VIFPVBQESA-N 250.210 0.779 50 30 CCGC COC(=O)c1cc(F)cc([N+](=O)[O-])c1/C=C/NNC(N)=O 1775937643 LEICFTHAXUOROO-NSCUHMNNSA-N 298.230 0.664 50 30 CCGC C[C@H](Cl)Cn1cnc2c1c(=O)n(C)c(=O)n2C 5115866 YAPLUWBOORSOHV-LURJTMIESA-N 256.693 0.061 50 30 CCGC C[C@]1(OCCO)NCC[C@H]1I 604970935 WRBTUYDEIPFKJT-RNFRBKRXSA-N 271.098 0.508 50 30 CCGC OC[C@@H](O)COC[C@H](Br)CBr 5131949 OBVZGDWMAIVICC-PHDIDXHHSA-N 291.967 0.515 50 30 CCGC N#CC(C#N)=CN[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 3120428 GIILUFYHOTTZSI-OLZOCXBDSA-N 288.263 0.510 50 30 CCGC OC[C@@H]1CO[C@H](CCI)O1 3830937 YPSNTKGTKXXRGU-RITPCOANSA-N 258.055 0.545 50 30 CCGC Cn1cc(S(=O)(=O)NCCBr)cn1 50254315 OIIZEDOCVIDRIA-UHFFFAOYSA-N 268.136 0.093 50 30 CCGC in-vitro CC1=C[C@]2(C)[C@@H]3C(=O)OC(=O)[C@@H]3[C@H]1[C@H]1C(=O)OC(=O)[C@H]12 2265357459 VPEBWHJXHKKKRE-VFZLIJLTSA-N 276.244 0.214 50 30 CCGC NNC(=O)Cn1nnc(-c2ccccc2C(F)(F)F)n1 89798 NMYLVYXKAZDVIW-UHFFFAOYSA-N 286.217 0.349 50 30 CCGC NNC(=O)c1nc(Cc2ccc([N+](=O)[O-])cc2)no1 120218 GJEDZRPRVZDSPJ-UHFFFAOYSA-N 263.213 0.172 50 30 CCGC COc1cc(S(N)(=O)=O)cc(C(=O)Cl)c1OC 5998963 TZOCBFJIISELCS-UHFFFAOYSA-N 279.701 0.730 50 30 CCGC C[C@H](I)[C@H]1OC[C@H](CO)O1 3830940 LTINPJMVDKPJJI-ZLUOBGJFSA-N 258.055 0.544 50 30 CCGC world COC(=O)[C@H]1OC(=O)C[C@]1(O[Si](C)(C)C)C(=O)OC 195758920 XERWFSBSUNGVJD-LDYMZIIASA-N 290.344 0.238 50 30 CCGC CNC(=S)NNC(=O)c1ccc2ncccc2c1 171308 POUZSUKBEQFBEQ-UHFFFAOYSA-N 260.322 0.974 50 30 CCGC CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C[C@H](Cl)C1=O 38439958 YNXWNUDKQUAYNE-SDBXPKJASA-N 297.694 0.306 50 30 CCGC CN(CC#CCN1CCCC1=O)CCBr 29392140 NBRZZHJIPNSJMI-UHFFFAOYSA-N 273.174 0.939 50 30 CCGC NNC(=O)CNC(=O)c1cccnc1Oc1ccccc1 4299968 HZJFLMITFDQTMN-UHFFFAOYSA-N 286.291 0.594 50 30 CCGC C=CCNC(=S)NNC(=O)CNC(=O)OC(C)(C)C 4364823 ZWRUJBRKVDPTIB-UHFFFAOYSA-N 288.373 0.192 50 30 CCGC O[C@H]1[C@H](O)CO[C@@H](Oc2ccc(N=C=S)cc2)[C@@H]1O 604935102 LXOYGBMLSKBSRW-KXNHARMFSA-N 283.305 0.239 50 30 CCGC NNC(=O)C[S@](=O)Cc1cccc(C(F)(F)F)c1 138283 ALYDXRIQYQQJEJ-SFHVURJKSA-N 280.271 0.944 50 30 CCGC