smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(N)cc1)N2 4004672 IGQHKCQCOKAXOE-MDZRGWNJSA-N 276.383 4.404 10 50 CICA O=C1c2ccccc2-c2nnc(-c3cccc(Cl)c3)cc21 1382388 GBDGQUMCZLAFBK-UHFFFAOYSA-N 292.725 4.008 10 50 CICA O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21 197853 IXBKINLVVQKXHR-JKIFEVAISA-N 291.350 4.211 10 50 CICA Cc1oc(C(=O)O)cc1COc1cccc2ccccc12 5060573 GLMNJOFFLMGSOC-UHFFFAOYSA-N 282.295 4.018 10 50 CICA O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21 4004163 ANRWQDNDIIAQSL-XAYKYTGQSA-N 292.338 4.421 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 44607933 NJZHEQOUHLZCOX-WWGRRREGSA-N 284.309 4.186 10 50 CICA in-vitro Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 43769611 JZIPVNHGWYQPCA-CKEIUWERSA-N 266.319 4.047 10 50 CICA COc1cccc(C2Nc3cccc4cccc(c34)N2)c1 232247 FGQVGFQXHJMJDD-UHFFFAOYSA-N 276.339 4.385 10 50 CICA CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1 254824960 PXOZAFXVEWKXED-UHFFFAOYSA-N 269.304 4.074 10 50 CICA CN(C)c1ccc(/N=N/c2nc3ccccc3n2C)cc1 100462666 CVKZBNTUFRIIRC-VHEBQXMUSA-N 279.347 4.055 10 50 CICA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N2 243892323 AFUQGUYCNGJYNT-TXPWEPMLSA-N 295.382 4.195 10 50 CICA Cc1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1C 4756308 DRUSCQNRGGUWNQ-WUKNDPDISA-N 254.289 4.237 10 50 CICA COc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 17920268 BGKFVSREYGJGDU-WUKNDPDISA-N 255.321 4.177 10 50 CICA COc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1 254744791 CHGPHWNJICZVNY-UHFFFAOYSA-N 257.249 4.019 10 50 CICA Cc1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2)cc1 18058868 BXQVXQCTLSFXLT-UHFFFAOYSA-N 256.265 4.014 10 50 CICA CCn1c(/N=N/c2ccc(O)cc2)nc2ccccc21 4114791 UGTOKWDFRRIOAS-ISLYRVAYSA-N 266.304 4.177 10 50 CICA Cc1ccc(-c2ccccc2)n1-c1ccc2c(c1)OCO2 509627 OFJMRPHCBPGNCZ-UHFFFAOYSA-N 277.323 4.181 10 50 CICA Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 2549937 SMLYUHJGJWSUEC-UHFFFAOYSA-N 253.223 4.080 10 50 CICA in-vitro CCCCn1c(CCC(=O)O)ccc1-c1cccs1 2486689 PXNZZPCFTJABRU-UHFFFAOYSA-N 277.389 4.034 10 50 CICA CCN(CC)c1ccc(/N=N/c2ccncc2)cc1 44075898 FLPXBJDOCHBJCT-ISLYRVAYSA-N 254.337 4.343 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 972006 JZIPVNHGWYQPCA-KEYYUXOJSA-N 266.319 4.047 10 50 CICA Fc1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21 16393554 REWFWFNOWIQSAY-PPHDSNJXSA-N 266.319 4.047 10 50 CICA O=C(O)c1cc(/N=N/c2ccccc2)ccc1S 828553753 DKONOSGIFLSVAT-CCEZHUSRSA-N 258.302 4.089 10 50 CICA O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1555402 XMAWUPHYEABFDR-UHFFFAOYSA-N 279.122 4.059 10 50 CICA in-vivo CC(=O)CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 16998091 JKFJIVKAJMBNLH-VHEBQXMUSA-N 281.315 4.020 10 50 CICA O=C1CC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 100004134 IDLAOWFFKWRNHB-UHFFFAOYSA-N 283.925 4.069 10 50 CICA in-vitro O=C1c2ccccc2C(=O)C1c1cccc2ccccc12 100258501 CVLPPWGDNNZTRW-UHFFFAOYSA-N 272.303 4.003 10 50 CICA in-vitro Cc1ccccc1Nc1nc(-c2ccncc2)cs1 613520 GNJPORRUWWIBOU-UHFFFAOYSA-N 267.357 4.257 10 50 CICA CC[C@H](N[C@@H](CC)c1c(C)noc1C)c1ccccc1O 156952506 DAABVQHEXZBHOD-GJZGRUSLSA-N 288.391 4.189 10 50 CICA O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1Cl 100477391 UKRJALHQRKHFRA-UHFFFAOYSA-N 291.133 4.156 10 50 CICA CCCCCN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S 4927030 HVLIVSQAZKJDFN-OWRWYXLESA-N 295.473 4.277 10 50 CICA COc1cccc(CNc2cccc(C(F)(F)F)c2)c1O 257133 UETBKYQPBFBOKM-UHFFFAOYSA-N 297.276 4.032 10 50 CICA Oc1ccc(NCc2c(Cl)cccc2Cl)cc1 359735 NRXZKDUYFZZFRE-UHFFFAOYSA-N 268.143 4.311 10 50 CICA CC[C@H]1CCCCN1Cc1c(O)ccc2ccccc12 947493 UCEHWYYWQMPXQZ-HNNXBMFYSA-N 269.388 4.310 10 50 CICA CN(C)c1ccc(/C=C/CN2CCC[C@@H]3CCCC[C@@H]32)cc1 23281645 KQTGCRPSNWIKNN-HSSUXASLSA-N 298.474 4.420 10 50 CICA S=C(c1ccc(-c2ccccc2)o1)N1CCCCC1 447611 RIANADWHHGJPRV-UHFFFAOYSA-N 271.385 4.108 10 50 CICA COc1ccc(/N=N/c2c(F)c(F)nc(F)c2F)cc1 4797080 BJQOEMBMQWIDQL-VHEBQXMUSA-N 285.200 4.062 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 43769570 FBKCRWSTGRHOGI-RVKKMQEKSA-N 292.338 4.421 10 50 CICA Cc1cc2c(n1-c1cccc(Cl)c1)C[C@H](C)CC2=O 6897651 BNEBJFMJLNJLIL-JTQLQIEISA-N 273.763 4.204 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 101199674 FBKCRWSTGRHOGI-RKVPGOIHSA-N 292.338 4.421 10 50 CICA Nc1[nH]nc(-c2cccs2)c1/N=N/c1ccccc1 4086059 CSYBLFDAEDLNBK-BMRADRMJSA-N 269.333 4.136 10 50 CICA COC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2)c1 378428 PGYDPBUDQDPHKQ-UHFFFAOYSA-N 291.350 4.239 10 50 CICA COc1ccc(C)cc1/N=N\c1ccc([N+](=O)[O-])cc1 5004859 UFUDZDVWZKUQNF-NXVVXOECSA-N 271.276 4.327 10 50 CICA Cc1ccc(C2=C/C(=C/c3ccc(F)cc3)C(=O)O2)cc1 88829 JAZYTGLNPAOCNA-GDNBJRDFSA-N 280.298 4.115 10 50 CICA CN(C)c1ccc(C=C2C=C3C(=C2)[C@H]2CC[C@H]3C2)cc1 101081015 HFLIAPUIDOEJGH-HOTGVXAUSA-N 263.384 4.432 10 50 CICA C[C@@H](Nc1nccc(C2CCCC2)n1)c1ccccc1O 71419462 DBKYQEXMASFUAH-GFCCVEGCSA-N 283.375 4.013 10 50 CICA Cc1ccc(NCc2c(O)ccc3ccccc23)cc1 367571 PMRWGFDHZKQGJG-UHFFFAOYSA-N 263.340 4.466 10 50 CICA C[C@@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O 5028158 TYTJEFRFKUJPEU-KMYSJOAASA-N 299.458 4.477 10 50 CICA Cc1nc2ccc(/N=N/c3sc(N)nc3C)cc2s1 5018590 HIGQLYSWAXEBNB-WUKNDPDISA-N 289.389 4.367 10 50 CICA Oc1ccc2ccccc2c1CNc1nc2ccccc2[nH]1 285497 LESBHTSZBYJXQC-UHFFFAOYSA-N 289.338 4.034 10 50 CICA COc1ccc(N=Nc2ccc3oc(=O)ccc3c2)cc1 252679644 PNFIFURMQXBYIN-UHFFFAOYSA-N 280.283 4.217 10 50 CICA Cc1nn(-c2ccccc2)c(N)c1/N=N\c1ccccc1 13119620 QNSMVLOQZAGVIA-HNENSFHCSA-N 277.331 4.178 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 111479087 FBKCRWSTGRHOGI-IIDMSEBBSA-N 292.338 4.421 10 50 CICA Fc1cccc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21 12951146 REWFWFNOWIQSAY-BNLOLNQZSA-N 266.319 4.047 10 50 CICA Cc1ccc(/N=N/Nc2cccc([N+](=O)[O-])c2)cc1 4951258 WWPZOYQZSJXAAZ-UHFFFAOYSA-N 256.265 4.014 10 50 CICA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@H]1CC=CCC1)N2 2188947 AFUQGUYCNGJYNT-WLLUSJSYSA-N 295.382 4.195 10 50 CICA Oc1c(Cl)cc(Cl)cc1CNc1cccc(F)c1 280333 YGEAGPIAXLCYFX-UHFFFAOYSA-N 286.133 4.450 10 50 CICA CCOc1ccc(N2COc3ccc(Cl)cc3C2)cc1 210957 LLBNIINGXVCSCZ-UHFFFAOYSA-N 289.762 4.095 10 50 CICA Cc1ccc(C)n1-c1cc(Cl)cc2cccnc12 5930994 MMNWDMKXCVLSKN-UHFFFAOYSA-N 256.736 4.296 10 50 CICA COc1ccc(OC)c(/N=N/c2nc3ccccc3n2C)c1 3876533 VORIFDTXRMPSDZ-VHEBQXMUSA-N 296.330 4.006 10 50 CICA C[C@H](c1ccccn1)N(C)Cc1cccc(C(C)(C)C)c1O 67840180 MVLZGSHDLCVLSW-CQSZACIVSA-N 298.430 4.278 10 50 CICA Oc1ccc(N=Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1 252320604 DHNYBJUMWGIDCH-UHFFFAOYSA-N 299.721 4.246 10 50 CICA COc1ccc(N=Nc2cccc([N+](=O)[O-])c2)cc1 254911741 NUUBRSPCNKHXJP-UHFFFAOYSA-N 257.249 4.019 10 50 CICA c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1 4597430 ULQALHCOPZRDMC-UHFFFAOYSA-N 286.338 4.140 10 50 CICA CCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21 301893 DBJLWJSXLLHVAH-UHFFFAOYSA-N 279.387 4.179 10 50 CICA Cc1ccc(C2=C/C(=C\c3ccc(F)cc3)C(=O)O2)c(C)c1 4949846 ZTBKKSNQNHWPFL-XNTDXEJSSA-N 294.325 4.424 10 50 CICA CCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1 2837602 NTNOEDPRBRTSJO-UHFFFAOYSA-N 289.350 4.112 10 50 CICA O=C1c2ccccc2C(=O)c2c1cc1ccccc1c2Cl 4258046 VVOMFGWDAHLSJB-UHFFFAOYSA-N 292.721 4.269 10 50 CICA CNCCC=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 2005382 MILRTYCRJIRPKY-BGYRXZFFSA-N 275.395 4.312 10 50 CICA in-man FC(F)(F)c1ccc(C2=S=Nc3ccccc32)s1 2325875006 CYLYERYERBGHQL-UHFFFAOYSA-N 285.315 4.247 10 50 CICA Nc1ccc(-n2c3ccccc3c3ccccc32)cc1 2149947 DEVUXRBOPYDIDJ-UHFFFAOYSA-N 258.324 4.366 10 50 CICA Cc1nc(C)c(-c2csc(-c3ccc(N(C)C)cc3)n2)o1 170669082 ITAQOVQKFAGWLM-UHFFFAOYSA-N 299.399 4.148 10 50 CICA Cc1ccc2c(c1)C(=O)C(=O)c1c-2cccc1C(C)C 2162186 PGEWIVZCSDIMCW-UHFFFAOYSA-N 264.324 4.164 10 50 CICA Cc1ccc(C(C)C)c(OCc2ccc(N)cc2)c1 124770 MHVJXMZPBOXUQX-UHFFFAOYSA-N 255.361 4.280 10 50 CICA CCCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S 4927036 HVLIVSQAZKJDFN-RVROTUBLSA-N 295.473 4.277 10 50 CICA Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1 135553 WUPRYUDHUFLKFL-UHFFFAOYSA-N 292.338 4.436 10 50 CICA in-vitro Cc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)s1 464501 KEUXZQPSYWPVMZ-UKTHLTGXSA-N 268.337 4.038 10 50 CICA Cc1nn(-c2ccccc2)c(O)c1/N=N/c1ccc(O)cc1 100478054 JROIYPCFJCFMDY-ISLYRVAYSA-N 294.314 4.007 10 50 CICA Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 802438 NJZHEQOUHLZCOX-WOSRLPQWSA-N 284.309 4.186 10 50 CICA in-vitro c1csc(C2Nc3cccc4cccc(c34)N2)c1 72742 BGUZOBOOECOTEF-UHFFFAOYSA-N 252.342 4.438 10 50 CICA Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)CC2=O 2512810 ABGQDEVFSRTLRN-UHFFFAOYSA-N 289.325 4.219 10 50 CICA Cc1sc(NCc2ccccc2O)nc1-c1ccccc1 462535 YZWOFXIEOGMDRJ-UHFFFAOYSA-N 296.395 4.436 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccncc1)N2 59267146 YCCPMHCEPDQFSF-IOASZLSFSA-N 284.309 4.186 10 50 CICA CCCCCOC(=O)C1=C(C)Nc2ccccc2S1 4797886 LMOJVFLUXKQLNM-UHFFFAOYSA-N 277.389 4.169 10 50 CICA CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S 4926992 UTHZPFSJUXIUMS-ACCUITESSA-N 291.441 4.078 10 50 CICA Cc1ccc(-c2ccccc2)n1-c1ccccc1C(=O)O 267008 HDBAHTOZGLYRSE-UHFFFAOYSA-N 277.323 4.151 10 50 CICA Cc1c(-c2ccccc2)cn2c1-c1ccc(C)n1CC2 270669 ISNBBLZANARMLY-UHFFFAOYSA-N 262.356 4.254 10 50 CICA Cc1cc2c(n1-c1ccc(F)c(F)c1)CC(C)(C)CC2=O 2512815 XGZIYWFNJHHPGH-UHFFFAOYSA-N 289.325 4.219 10 50 CICA CCCCCCN1C(=O)/C(=C\c2ccco2)SC1=S 5502063 UNDVCYUJAYGSFB-ZRDIBKRKSA-N 295.429 4.061 10 50 CICA Oc1ccc(-c2nc3ccccc3s2)c(Cl)c1O 612979 HEXMNPLNRAHYSU-UHFFFAOYSA-N 277.732 4.028 10 50 CICA CN(/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1 3877506 LPXYGVAQIOTYKW-UHFFFAOYSA-N 291.418 4.343 10 50 CICA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)cc1 12412729 BGJYICFWALJLBY-WJDWOHSUSA-N 296.757 4.146 10 50 CICA Cc1ccc(-c2ccc(Oc3ccc(N)cn3)cc2)cc1 1506417856 LOBZBAXDYCYVAX-UHFFFAOYSA-N 276.339 4.432 10 50 CICA COc1cccc(CNc2ccc(Cl)cc2Cl)c1O 397819 SSQBGCZKGFDDIF-UHFFFAOYSA-N 298.169 4.320 10 50 CICA CCC1=NN(c2ccccc2)[C@@H](c2ccccc2O)C1 4532253 GQOHGDJMLVHIMX-MRXNPFEDSA-N 266.344 4.110 10 50 CICA CN(C)c1ccc(/C=C/CN2CCC[C@@H]3CCCC[C@H]32)cc1 584904321 KQTGCRPSNWIKNN-MLEHJKIGSA-N 298.474 4.420 10 50 CICA CC1=NN(c2ccccc2)C(=S)/C1=C/NC1CCCCC1 100150114 TWEJQQUSFPJDIH-FOWTUZBSSA-N 299.443 4.016 10 50 CICA COc1ccccc1N[C@H](C)c1cc(Cl)ccc1O 2842758 YGNPXVTUXMRGJZ-SNVBAGLBSA-N 277.751 4.227 10 50 CICA Cc1ccc(C2=C/C(=C\c3ccsc3)C(=O)O2)cc1 4949618 HKMONBKTXAPMPO-RIYZIHGNSA-N 268.337 4.038 10 50 CICA CN(C)c1ccc(/C=C\c2ccnc3ccccc23)cc1 4707524 CIXDQQGMRYRUQA-YFHOEESVSA-N 274.367 4.471 10 50 CICA Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 43875561 TYPNMGOVFQIUNI-RVKKMQEKSA-N 262.356 4.095 10 50 CICA Cc1ccc(NCc2ccc(N(C)C)cc2)cc1Cl 409971 MNIONWVQQXZIRT-UHFFFAOYSA-N 274.795 4.327 10 50 CICA Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1 14481 JCRRFJIVUPSNTA-UHFFFAOYSA-N 292.338 4.436 10 50 CICA in-vitro O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 440386 LKCVPAJAXLUURH-DAYGRLMNSA-N 291.350 4.211 10 50 CICA C[C@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O 5028159 TYTJEFRFKUJPEU-ZIUDEIKKSA-N 299.458 4.477 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2 222248459 IKQAEYPVJUSPEK-LJGDNWOOSA-N 296.370 4.405 10 50 CICA Nc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 4706698 BOWDFTQRMBLAGO-LESCRADOSA-N 262.356 4.095 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 59267145 NJZHEQOUHLZCOX-IOASZLSFSA-N 284.309 4.186 10 50 CICA in-vitro Cc1ccc(NCc2cc(Cl)ccc2O)cc1C 732354 CAIFALUYBJQVHA-UHFFFAOYSA-N 261.752 4.275 10 50 CICA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2 169616591 AFUQGUYCNGJYNT-LJGDNWOOSA-N 295.382 4.195 10 50 CICA CCCCN1CCCc2cc(CNCc3ccco3)ccc21 32919774 PLTHSBGPWPHUGC-UHFFFAOYSA-N 298.430 4.122 10 50 CICA c1ccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 2846955 RQOBMJCVICUOEH-UHFFFAOYSA-N 287.322 4.194 10 50 CICA O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 4237777 LKCVPAJAXLUURH-HDMKZQKVSA-N 291.350 4.211 10 50 CICA O=C1c2ccccc2C(=O)C1c1ccc(Cl)c(Cl)c1 100486729 LMHJSDPLRWVKKM-UHFFFAOYSA-N 291.133 4.156 10 50 CICA CN(Cc1ccccc1)Cc1c(O)ccc2ccccc12 53509 OGPNOYCZRBAADM-UHFFFAOYSA-N 277.367 4.177 10 50 CICA C[C@H](NCc1ccccc1O)C12CC3CC(CC(C3)C1)C2 4859700 DMDVDEHNWMBMDZ-IWUURBKTSA-N 285.431 4.087 10 50 CICA O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccc1 105059 MXEGDHFMUSGPKT-GXDHUFHOSA-N 282.726 4.321 10 50 CICA CN(C)c1ccc(/N=N/c2ccccc2[N+](=O)[O-])cc1 31622933 AZQHHHBFJVTYJU-FOCLMDBBSA-N 270.292 4.076 10 50 CICA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(N)cc1)N2 217418024 IGQHKCQCOKAXOE-GPMSIDNRSA-N 276.383 4.404 10 50 CICA CC(=O)c1cc(/N=N/c2ccccc2)c(C)cc1O 5538672 BSXCXEGCFPTMAY-WUKNDPDISA-N 254.289 4.319 10 50 CICA CC(C)(C)c1ccc(NCc2ccccc2O)cc1 2534645 OFUBRDWBQBMBOL-UHFFFAOYSA-N 255.361 4.302 10 50 CICA Oc1ccc(/N=N/c2nccs2)c2ccccc12 16525405 XPEQMMIYVMVUBD-FOCLMDBBSA-N 255.302 4.417 10 50 CICA Cc1ccc2c(c1)C(=O)[C@H](c1ccc3ccccc3c1)C2=O 101364084 JGEAFDKOJYSMNV-GOSISDBHSA-N 286.330 4.311 10 50 CICA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1Cl 23114643 HGJMDJKMUGAFSI-PTNGSMBKSA-N 296.757 4.146 10 50 CICA O=[N+]([O-])c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 28682 DWSFKBFSGXDUSH-UHFFFAOYSA-N 291.310 4.284 10 50 CICA aggregator CCN(CC)c1ccc(CN(C)CCc2ccccc2)cc1 4980872 BKIPUJWWZUYCKF-UHFFFAOYSA-N 296.458 4.207 10 50 CICA C(=C/C1Nc2cccc3cccc(c23)N1)\c1ccco1 351497 SGMCQMQYNHEOLD-MDZDMXLPSA-N 262.312 4.310 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccncc1)N2 4140566 GFFORNJPBHBBKZ-CPUCHLNUSA-N 266.319 4.047 10 50 CICA Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 228758 FADYQKSIESMOII-UHFFFAOYSA-N 262.312 4.082 10 50 CICA COc1ccc(CN=[N+]=[N-])cc1OCc1ccccc1 4565985 NOTILNIDIYJJOZ-UHFFFAOYSA-N 269.304 4.085 10 50 CICA CC1=C(C(=O)OCc2ccccc2)Sc2ccccc2N1 17749250 KSGVFMNCECGDNO-UHFFFAOYSA-N 297.379 4.179 10 50 CICA CN(C)c1ccc(/C=C/CN2CCC[C@H]3CCCC[C@@H]32)cc1 23281647 KQTGCRPSNWIKNN-BYSJCTLISA-N 298.474 4.420 10 50 CICA Cc1ccc(C2Nc3cccc4cccc(c34)N2)o1 4172069 HTDRMQMJOPVLAX-UHFFFAOYSA-N 250.301 4.277 10 50 CICA O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21 4002284 JFJICFFERUCIOU-UHFFFAOYSA-N 292.725 4.008 10 50 CICA Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(Cl)c1 444901 WRKKJPWWCUWNDO-UHFFFAOYSA-N 268.143 4.213 10 50 CICA O=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 4237759 IXBKINLVVQKXHR-VBQJREDUSA-N 291.350 4.211 10 50 CICA CCC1(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O 295453 GYCIIBVBRMARIE-UHFFFAOYSA-N 284.742 4.067 10 50 CICA O=C(/N=N/C(=O)OCc1ccccc1)OCc1ccccc1 4521175 IRJKSAIGIYODAN-ISLYRVAYSA-N 298.298 4.112 10 50 CICA Cc1ccc(C)n1-c1ccc(OCc2ccccc2)cn1 95931282 RRCYSGPFDWAWQS-UHFFFAOYSA-N 278.355 4.068 10 50 CICA Cc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1 19894525 UZVCNRKREMGPBV-BOPFTXTBSA-N 276.335 4.285 10 50 CICA CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21 111405 MQWMBWVDNCWEFV-UHFFFAOYSA-N 295.386 4.072 10 50 CICA CC1=C(C(=O)Nc2ccc(C)cc2)Sc2ccccc2N1 536685 IMSQNFXJEWFIAD-UHFFFAOYSA-N 296.395 4.383 10 50 CICA Fc1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21 4151340 REWFWFNOWIQSAY-NDGTYSDOSA-N 266.319 4.047 10 50 CICA CC1=NN(c2ccccc2)C(=O)/C1=C(/C)c1ccc(C)cc1 5543041 LMOSQSYDXLAQPA-JXAWBTAJSA-N 290.366 4.191 10 50 CICA Nc1ccc(Oc2cc(N)cc(Oc3ccccc3)c2)cc1 54410 LPEBHNULBIWCHC-UHFFFAOYSA-N 292.338 4.436 10 50 CICA COc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1Cl 470339 BDAJTBNGNUSCPU-UHFFFAOYSA-N 287.790 4.486 10 50 CICA O=C(O)c1cc(/N=N/c2ccccc2)cc(Cl)c1O 227174165 UQALCRPQNWVGMZ-FOCLMDBBSA-N 276.679 4.159 10 50 CICA COc1ccccc1N[C@@H](C)c1cc(Cl)ccc1O 617390 YGNPXVTUXMRGJZ-JTQLQIEISA-N 277.751 4.227 10 50 CICA Cc1[nH]c(=O)nc(-c2ccccc2)c1/N=N/c1ccccc1 6565180 GDSUTSRAJFMSGY-QZQOTICOSA-N 290.326 4.161 10 50 CICA Cc1ccc(C)n1-c1ccc(NC(=O)c2ccccc2)cc1 241687 LAXJSLCWBAMXMV-UHFFFAOYSA-N 290.366 4.346 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2 59267147 YCCPMHCEPDQFSF-WWGRRREGSA-N 284.309 4.186 10 50 CICA O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21 12318219 IXBKINLVVQKXHR-CKEIUWERSA-N 291.350 4.211 10 50 CICA N[C@@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12 32098974 YWXXGZSOEGFPNC-KRWDZBQOSA-N 283.758 4.247 10 50 CICA Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(N)cc1)N2 101241121 IGQHKCQCOKAXOE-JTDSTZFVSA-N 276.383 4.404 10 50 CICA CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 4113982 LSFRFLVWCKLQTO-FOCLMDBBSA-N 270.292 4.076 10 50 CICA CN(C)CCC=C1c2ccccc2CCc2ccccc21 968257 KRMDCWKBEZIMAB-UHFFFAOYSA-N 277.411 4.169 10 50 CICA biogenic,fda CCOC(=O)CNc1ccc(/N=N/c2ccccc2)cc1 22023126 GFSXUNOAEUYMHQ-VHEBQXMUSA-N 283.331 4.077 10 50 CICA CCCN(Cc1ccc(N(CC)CC)cc1)CC1CC1 278849 WEVDWQPCAHFKGF-UHFFFAOYSA-N 274.452 4.155 10 50 CICA CC1(c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O 1231061 PBHGYTOIJSDALL-UHFFFAOYSA-N 286.330 4.177 10 50 CICA Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C 1650576 HYXITZLLTYIPOF-UHFFFAOYSA-N 294.350 4.248 10 50 CICA biogenic,in-vitro COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 44267 IRVXEGFUIMYAIR-UHFFFAOYSA-N 276.339 4.385 10 50 CICA biogenic CCc1ccc(/[N+](O)=N/c2ccc(OC)cc2)cc1 225399527 JGYQBJWIMZXKAB-UHFFFAOYSA-N 257.313 4.075 10 50 CICA Cc1ccc(C2=C/C(=C/c3ccccc3F)C(=O)O2)cc1 297990 QARPGFDAMHCDCF-GDNBJRDFSA-N 280.298 4.115 10 50 CICA Cc1ccc(C)n1-c1ccc(Cc2ccncc2)cc1 313523 DVZBAQQVUODCFY-UHFFFAOYSA-N 262.356 4.080 10 50 CICA CCN(CC)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 520768 VXVDEUDTOMXWDN-UHFFFAOYSA-N 279.387 4.385 10 50 CICA CN(C)c1ccc(CNc2ccc(Cl)cc2)cc1 409914 FWKSHKCNVMHOIW-UHFFFAOYSA-N 260.768 4.018 10 50 CICA CCCCN1C(=O)/C(=C\c2sccc2C)SC1=S 5503566 FUBCQMMXYILOKQ-DHZHZOJOSA-N 297.470 4.058 10 50 CICA COc1cc(N(C)C)ccc1/N=N/c1ccccc1 4773705 SJSXEOUKVMPXCR-WUKNDPDISA-N 255.321 4.177 10 50 CICA COc1ccc(N[C@@H](C)c2cc(Cl)ccc2O)cc1 617732 YIHPEXVAQUNNMG-JTQLQIEISA-N 277.751 4.227 10 50 CICA O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1 242522412 IRJKSAIGIYODAN-UHFFFAOYSA-N 298.298 4.112 10 50 CICA Cc1cc(/N=N/c2ccc(N(C)C)cc2)ccc1[N+](=O)[O-] 4774322 HNNTWHZGLGXPPS-WUKNDPDISA-N 284.319 4.385 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 111479111 NJZHEQOUHLZCOX-XJKCOSOUSA-N 284.309 4.186 10 50 CICA in-vitro COc1cccc(CNc2ccc(Cl)c(Cl)c2)c1O 397732 MFKVMFXHXQOWRG-UHFFFAOYSA-N 298.169 4.320 10 50 CICA O=Cc1cc(/N=N/c2cccc(Cl)c2)ccc1O 4989966 FRXDOZLHJOKQPQ-FOCLMDBBSA-N 260.680 4.274 10 50 CICA Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 1503421 NCHHJZDBVKYIDQ-UHFFFAOYSA-N 288.656 4.128 10 50 CICA C[C@@H](NCc1ccccc1O)C12CC3CC(CC(C3)C1)C2 4859701 DMDVDEHNWMBMDZ-PGBRGIIUSA-N 285.431 4.087 10 50 CICA CCOc1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1 4565451 PDLHBFPNMRAKJN-WUKNDPDISA-N 270.288 4.019 10 50 CICA CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O 5513529 UMWZLYTVXQBTTE-UHFFFAOYSA-N 278.351 4.195 10 50 CICA O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21 4714144 IXBKINLVVQKXHR-GRDNDAEWSA-N 291.350 4.211 10 50 CICA CCCCc1ccc(-n2c(C)cc(C=O)c2C)cc1 2597452 MGJFOUBVHSCMIL-UHFFFAOYSA-N 255.361 4.249 10 50 CICA CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O 4957471 WUKWGUZTPMOXOW-UHFFFAOYSA-N 278.351 4.150 10 50 CICA CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1 27997 CIXDQQGMRYRUQA-JXMROGBWSA-N 274.367 4.471 10 50 CICA Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 73551 UCTKBXRPOAHLQM-UHFFFAOYSA-N 267.357 4.136 10 50 CICA O=c1ccc2cc(/N=N\c3ccc([N+](=O)[O-])cc3)ccc2o1 100664311 ZLNYCWAMQINJTH-MSUUIHNZSA-N 295.254 4.117 10 50 CICA Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 2549938 VPVKXXRMSWUGHE-UHFFFAOYSA-N 253.223 4.080 10 50 CICA Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 4004308 NJZHEQOUHLZCOX-ZENOOKHLSA-N 284.309 4.186 10 50 CICA in-vitro Cc1cc(Cl)ccc1NCc1ccc(N(C)C)cc1 409974 XXGAEGWOGYDBGW-UHFFFAOYSA-N 274.795 4.327 10 50 CICA O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl 1704748 VOSNNSVWVJFJCR-UHFFFAOYSA-N 279.122 4.059 10 50 CICA in-vivo Oc1ccccc1CNCC12CCC3C[C@@H](C[C@@H](C3)C1)C2 4311254 RDUIUKQNFFCBDQ-VVVNUSAQSA-N 285.431 4.088 10 50 CICA CCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21 423331 ZFCQFFAVOFMVLT-UHFFFAOYSA-N 285.778 4.322 10 50 CICA COc1ccc(-n2c(C)ccc2-c2ccccc2)cc1 4116414 JYVWOBGKZSYFKM-UHFFFAOYSA-N 263.340 4.461 10 50 CICA CC[C@H](N[C@H](CC)c1ccccc1O)c1c(C)noc1C 156952636 DAABVQHEXZBHOD-CABCVRRESA-N 288.391 4.189 10 50 CICA CC(C)(C)Cc1ccc(C2C(=O)c3ccccc3C2=O)cc1 100367403 OXXHJRJOXLDNRP-UHFFFAOYSA-N 292.378 4.438 10 50 CICA Cc1oc(-c2ccc(OC(C)C)cc2)nc1CN=[N+]=[N-] 242543432 JZVPOMNGUCUHSN-UHFFFAOYSA-N 272.308 4.248 10 50 CICA CN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O 192458 HKFRBBJLBRGTLM-UHFFFAOYSA-N 263.425 4.049 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2 1461952 GFFORNJPBHBBKZ-CKEIUWERSA-N 266.319 4.047 10 50 CICA O=C(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 2900403 VSHRSUYCTCLAFK-UHFFFAOYSA-N 286.330 4.419 10 50 CICA biogenic COc1ccc(N[C@H](C)c2cc(Cl)ccc2O)cc1 617733 YIHPEXVAQUNNMG-SNVBAGLBSA-N 277.751 4.227 10 50 CICA Cc1cc([N+](=O)[O-])ccc1N=Nc1ccc(N(C)C)cc1 252438218 DYNKAMATEYRTRR-UHFFFAOYSA-N 284.319 4.385 10 50 CICA CCN(Cc1ccccc1)Cc1cc(Cl)ccc1O 216286 CEMNIBXUIDFQSY-UHFFFAOYSA-N 275.779 4.068 10 50 CICA Cc1ccc(C)n1-c1ccc(NC2CCCC2)c([N+](=O)[O-])c1 4183184 QXAWFHBOSGNAEH-UHFFFAOYSA-N 299.374 4.357 10 50 CICA CN(C)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 66987 SWGIQKWAJFYEHZ-UHFFFAOYSA-N 289.382 4.442 10 50 CICA biogenic CC(C)n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1 469851 XFNKORXOFHSNNJ-UHFFFAOYSA-N 291.778 4.407 10 50 CICA Oc1ccc(-c2cccnc2)cc1CNCC1CCCCC1 11912655 FSWYTOLVDIXXQK-UHFFFAOYSA-N 296.414 4.124 10 50 CICA Cc1cc2c(n1-c1cccc(Cl)c1)C[C@@H](C)CC2=O 2512777 BNEBJFMJLNJLIL-SNVBAGLBSA-N 273.763 4.204 10 50 CICA c1csc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1 4623232 IVHLFMYCTZWVFA-UHFFFAOYSA-N 293.351 4.256 10 50 CICA CN(C)c1ccc(-c2nc3ccccc3s2)cc1 19636 HYKGLCSXVAAXNC-UHFFFAOYSA-N 254.358 4.029 10 50 CICA in-vitro O=C(C(=O)c1cccc(Cl)c1Cl)c1ccccc1 2898892 PJYBVIKJXJRMFJ-UHFFFAOYSA-N 279.122 4.059 10 50 CICA Cc1cc(Nc2c3ccccc3nc3ccccc23)no1 5798757 FJWHGCHJIKTKBS-UHFFFAOYSA-N 275.311 4.428 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2 4003804 GFFORNJPBHBBKZ-KEYYUXOJSA-N 266.319 4.047 10 50 CICA Nc1ccc(CCCCCCc2ccc(N)cc2)cc1 34113055 XLKGPJIGDHZIMW-UHFFFAOYSA-N 268.404 4.197 10 50 CICA CCOc1ccc(/N=[N+](\O)c2ccc(OCC)cc2)cc1 21983058 UORHOXHQYRBFGB-UHFFFAOYSA-N 287.339 4.301 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 96006173 JZIPVNHGWYQPCA-CPUCHLNUSA-N 266.319 4.047 10 50 CICA CCOC(=O)c1ccc(N=Nc2ccccc2)cc1 254578340 ZABJMLAHGWTODF-UHFFFAOYSA-N 254.289 4.279 10 50 CICA Oc1cccc(C2Nc3cccc4cccc(c34)N2)c1 135770 OJBMOIPBPUQIQZ-UHFFFAOYSA-N 262.312 4.082 10 50 CICA O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21 4237758 IXBKINLVVQKXHR-JJRVBVJISA-N 291.350 4.211 10 50 CICA CCCN(Cc1cc(Cl)cc(Cl)c1O)CC1CC1 19633833 YKDNFBXXAAISLS-UHFFFAOYSA-N 288.218 4.321 10 50 CICA COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 4772944 OKVZACRWBMIIEM-WUKNDPDISA-N 255.321 4.177 10 50 CICA O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1cccs1 446559 MBAMYMLGFNVVCQ-DHZHZOJOSA-N 288.755 4.383 10 50 CICA COc1cccc(CNc2cc(Cl)ccc2Cl)c1O 398615 UUGJUVBKBXXALD-UHFFFAOYSA-N 298.169 4.320 10 50 CICA COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C)ccc12 307598 LLJHELDPWMASBL-UHFFFAOYSA-N 298.338 4.050 10 50 CICA biogenic CC[C@H]1CCCCN1Cc1cc(-c2ccccn2)ccc1O 12164159 FSYKIRIYZLTRTG-KRWDZBQOSA-N 296.414 4.219 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2 94524 GFFORNJPBHBBKZ-JKIFEVAISA-N 266.319 4.047 10 50 CICA Nc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 11804885 BRHDZZRNYSNPSO-UHFFFAOYSA-N 254.116 4.368 10 50 CICA in-vitro Cc1cc(C=O)c(C)n1-c1ccc(C(C)(C)C)cc1 454498 DCDFURNTBWPOAE-UHFFFAOYSA-N 255.361 4.204 10 50 CICA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@H]1CC=CCC1)N2 4320365 AFUQGUYCNGJYNT-OGIUKLMXSA-N 295.382 4.195 10 50 CICA Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 103548477 TYPNMGOVFQIUNI-VKJFTORMSA-N 262.356 4.095 10 50 CICA CCCCN1C(=O)/C(=C/c2sccc2C)SC1=S 2706919 FUBCQMMXYILOKQ-FLIBITNWSA-N 297.470 4.058 10 50 CICA CN(C)Cc1cc(C(C)(C)CC(C)(C)C)ccc1O 1666669 WNSUTQMGWMWAHF-UHFFFAOYSA-N 263.425 4.168 10 50 CICA COc1ccc(N=NN(C)N=Nc2ccc(OC)cc2)cc1 254483293 BOOKCMGKPJDYTB-UHFFFAOYSA-N 299.334 4.333 10 50 CICA CN1CCCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21 4773278 JAMJMXOIUFLMNT-ISLYRVAYSA-N 296.330 4.393 10 50 CICA Cc1cc(N(C)C)ccc1N=Nc1ccc([N+](=O)[O-])cc1 254386125 QTEWRKZSKPOOQP-UHFFFAOYSA-N 284.319 4.385 10 50 CICA C[C@@H](c1cccnc1)N(C)Cc1cccc(C(C)(C)C)c1O 67650589 OOXIMPXLSBZPNQ-AWEZNQCLSA-N 298.430 4.278 10 50 CICA CCOc1cc(Cl)c2noc3c2c1C(=O)c1ccccc1-3 1427293 QAUCBXRNVDWACS-UHFFFAOYSA-N 299.713 4.091 10 50 CICA Nc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 4706697 BOWDFTQRMBLAGO-HFTRVMKXSA-N 262.356 4.095 10 50 CICA N[C@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12 32098975 YWXXGZSOEGFPNC-QGZVFWFLSA-N 283.758 4.247 10 50 CICA Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(N)cc1)N2 4004666 IGQHKCQCOKAXOE-GJYPPUQNSA-N 276.383 4.404 10 50 CICA C[C@H](NC1CCCCC1)c1cc(Cl)ccc1O 12383662 ADPZROWFBBLIDB-JTQLQIEISA-N 253.773 4.029 10 50 CICA CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1 12414014 YMIKUHVSRFHPOP-YRNVUSSQSA-N 274.367 4.471 10 50 CICA Oc1ccccc1CNCCC12CC3CC(CC(C3)C1)C2 4560144 ZQPUAJLAXSAIEG-UHFFFAOYSA-N 285.431 4.088 10 50 CICA in-vitro COC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1 171625 MFKNZZWXJUUFHF-UHFFFAOYSA-N 291.350 4.239 10 50 CICA Oc1ccc(-c2cccnc2)cc1CNC1CCCCCC1 14977082 PTFQVWRDYAJXAM-UHFFFAOYSA-N 296.414 4.267 10 50 CICA CC[n+]1ccc(/C=C/N(C)c2ccccc2)c2ccccc21 1234774 LMOAIEALVJHKLY-UHFFFAOYSA-N 289.402 4.254 10 50 CICA CC[C@@H](N[C@H](CC)c1c(C)noc1C)c1ccccc1O 156952958 DAABVQHEXZBHOD-HUUCEWRRSA-N 288.391 4.189 10 50 CICA CC[C@H]1CCCCN1C/C=C/c1ccc(N(C)C)cc1 278997 CHMPGWXTGHICCV-OZSKJFCKSA-N 272.436 4.030 10 50 CICA Cc1ccc2ccccc2c1C1C(=O)c2ccccc2C1=O 101017159 FANYUHCJKOXNCV-UHFFFAOYSA-N 286.330 4.311 10 50 CICA CCOc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1 470203 RAYCCWILGOKUIW-UHFFFAOYSA-N 267.372 4.222 10 50 CICA CCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O 279784 LARMIGGWLUAVRY-UHFFFAOYSA-N 295.741 4.196 10 50 CICA CSc1ccc(NCc2ccc(N(C)C)cc2)cc1 409975 NSESAOSYSFQGRI-UHFFFAOYSA-N 272.417 4.087 10 50 CICA COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O 228765 YRGCJUJHYQYQHQ-UHFFFAOYSA-N 292.338 4.090 10 50 CICA CCN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 4774731 AYYVTQXLCSVRAQ-WUKNDPDISA-N 284.319 4.466 10 50 CICA Oc1ccccc1CNc1ccc(Cl)c(Cl)c1 407513 OGJVVKPWWOPZIX-UHFFFAOYSA-N 268.143 4.311 10 50 CICA O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@H]21 4151379 ANRWQDNDIIAQSL-RVZJWNSFSA-N 292.338 4.421 10 50 CICA O=[N+]([O-])c1ccccc1C1Nc2cccc3cccc(c23)N1 135764 DZMBXEAGNIKWFQ-UHFFFAOYSA-N 291.310 4.284 10 50 CICA aggregator COc1ccccc1C1Nc2cccc3cccc(c23)N1 135808 RKWAQGJGOUNZHN-UHFFFAOYSA-N 276.339 4.385 10 50 CICA O=C(c1ccccc1)c1cc(Cl)ccc1NCC1CC1 32164240 WCRKZICZCPHVAB-UHFFFAOYSA-N 285.774 4.393 10 50 CICA CCc1ccc(/[N+]([O-])=N/c2ccc(OC)cc2)cc1 4997382 MCKGGSQKOSKNHA-MSUUIHNZSA-N 256.305 4.183 10 50 CICA C[C@@H](c1ccccn1)N(C)Cc1cccc(C(C)(C)C)c1O 67840178 MVLZGSHDLCVLSW-AWEZNQCLSA-N 298.430 4.278 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2 111479151 YCCPMHCEPDQFSF-XJKCOSOUSA-N 284.309 4.186 10 50 CICA Cc1c(Cl)cccc1NCc1ccc(N(C)C)cc1 409930 WQYRQGRIIOJUDK-UHFFFAOYSA-N 274.795 4.327 10 50 CICA Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 103548480 TYPNMGOVFQIUNI-RKVPGOIHSA-N 262.356 4.095 10 50 CICA COc1ccc(-c2csc(Nc3ccc(N)cc3)n2)cc1 36824 IJRDADZMAUZOTQ-UHFFFAOYSA-N 297.383 4.145 10 50 CICA CC[C@@H]1CCCCN1Cc1cc(-c2ccccn2)ccc1O 12164155 FSYKIRIYZLTRTG-QGZVFWFLSA-N 296.414 4.219 10 50 CICA COc1ccc(/N=N/c2nc3ccccc3n2C)c(OC)c1 3876385 SNPWEWWMWOEGSW-VHEBQXMUSA-N 296.330 4.006 10 50 CICA COc1ccccc1CNc1ccc2c(c1)ncn2C(C)C 4941482 HENFZVAABCHAFS-UHFFFAOYSA-N 295.386 4.238 10 50 CICA CN(C)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 36079 OVSPWDCYCHRZSU-UHFFFAOYSA-N 296.414 4.302 10 50 CICA COc1ccc(C)cc1C1=C/C(=C\c2cccs2)C(=O)O1 4833389 JAOCMKOMCRWJEZ-FMIVXFBMSA-N 298.363 4.046 10 50 CICA Nc1ccc(N=Nc2cccc3ccccc23)c(N)c1 254305123 AHWMWMNEYBHQNL-UHFFFAOYSA-N 262.316 4.420 10 50 CICA CCOc1ccc(/N=N/c2nc3ccccc3n2C)cc1 3877015 NQAUWFNKKRAUMM-VHEBQXMUSA-N 280.331 4.387 10 50 CICA Cc1ccc2c(c1)C(=O)[C@@H](c1ccc3ccccc3c1)C2=O 101364085 JGEAFDKOJYSMNV-SFHVURJKSA-N 286.330 4.311 10 50 CICA CN(C)c1ccc(/C=C/CN(C)C2CCCCC2)cc1 4980679 RNWASUBICSPZBN-BQYQJAHWSA-N 272.436 4.030 10 50 CICA Oc1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1 732350 UGZFYGNBUVMRBU-UHFFFAOYSA-N 286.133 4.450 10 50 CICA Oc1ccccc1CNc1ccc2c3c(cccc13)CC2 4608557 SWRVKRZGNMZLPI-UHFFFAOYSA-N 275.351 4.256 10 50 CICA Oc1ccc2ccccc2c1/N=N/c1nccs1 100019655 IOMXCGDXEUDZAK-FOCLMDBBSA-N 255.302 4.417 10 50 CICA CCC(=S)/C=C1\Sc2ccc(OC)cc2N1CC 179416 WUIGYLOARPLTKC-ZROIWOOFSA-N 279.430 4.249 10 50 CICA CCOc1ccc(N(C)Cc2cc(O)ccc2Cl)cc1 864012295 CVEDWHKGNSWFHG-UHFFFAOYSA-N 291.778 4.081 10 50 CICA COc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1C 4612847 VCLKJOUDJPBKGK-UHFFFAOYSA-N 285.431 4.062 10 50 CICA Cc1cnccc1CN(C)Cc1cccc(C(C)(C)C)c1O 67695481 KVYPXXHDNRAVTB-UHFFFAOYSA-N 298.430 4.025 10 50 CICA C=CC(=O)Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 6613877 UFJASOUPUMZANE-ISLYRVAYSA-N 296.286 4.135 10 50 CICA Nc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 4706696 BOWDFTQRMBLAGO-ZVZYQTTQSA-N 262.356 4.095 10 50 CICA Cc1ccc(N/N=N/c2ccccc2[N+](=O)[O-])cc1 4587843 MTPIQEMZZZMIFK-UHFFFAOYSA-N 256.265 4.014 10 50 CICA C[n+]1c(/C=C/C=C/Nc2ccccc2)sc2ccccc21 3129739 DKMANWQLBCVQRU-UHFFFAOYSA-O 293.415 4.365 10 50 CICA Cc1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1 5277144 DRPPFIRCBMBJCM-CCEZHUSRSA-N 257.249 4.024 10 50 CICA Cc1ccc(C2=NC(=O)/C(=C/c3cccs3)S2)cc1 199242 VQTFUJSYXYRASE-LCYFTJDESA-N 285.393 4.118 10 50 CICA Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 37722 JZIPVNHGWYQPCA-JKIFEVAISA-N 266.319 4.047 10 50 CICA C[C@H](c1cccnc1)N(C)Cc1cccc(C(C)(C)C)c1O 67650595 OOXIMPXLSBZPNQ-CQSZACIVSA-N 298.430 4.278 10 50 CICA Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1 468781 PFBJHDQBGPXOKF-UHFFFAOYSA-N 298.367 4.273 10 50 CICA Nc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 612980 FTLFYZDKJLJPRU-UHFFFAOYSA-N 285.347 4.275 10 50 CICA CCN(CC)c1ccc(CN2CCc3ccccc3C2)cc1 4980934 XJXOCSGEBHQWIF-UHFFFAOYSA-N 294.442 4.091 10 50 CICA O=C(Nc1ccc(/N=N/c2ccccc2)cc1)C1CC1 18118601 ZSGGQNJXDAPGOP-VHEBQXMUSA-N 265.316 4.451 10 50 CICA C[C@@H](NC1CCCCC1)c1cc(Cl)ccc1O 12383663 ADPZROWFBBLIDB-SNVBAGLBSA-N 253.773 4.029 10 50 CICA CN(C)c1ccc(/C=C/c2c(F)cccc2F)cc1 68267095 YBJDCOLXJYDHOM-DHZHZOJOSA-N 259.299 4.201 10 50 CICA C[C@H](N=[N+]=[N-])c1cc2cccc(F)c2nc1Cl 98091288 JVRCJICHOXCHEV-LURJTMIESA-N 250.664 4.399 10 50 CICA CCCCn1c(NCc2ccccc2O)nc2ccccc21 1826413 SERVSPLCWYKOOP-UHFFFAOYSA-N 295.386 4.154 10 50 CICA aggregator c1ccc2c(N3CCCCC3)c3ccccc3nc2c1 19770843 CSFQDIUNXOYVAG-UHFFFAOYSA-N 262.356 4.378 10 50 CICA CCOc1ccccc1/C=C1\C=C(c2ccccc2)OC1=O 462208 KNUYSDJPHRXVDB-FOWTUZBSSA-N 292.334 4.067 10 50 CICA Cc1occc1-c1nc(-c2ccc(-n3cccc3)cc2)no1 1423487 GANLGHQJCPIHMA-UHFFFAOYSA-N 291.310 4.096 10 50 CICA Cc1ccc(C)n1-c1ccccc1-c1ccccc1N 457364 XOOFMCXIPRNLAX-UHFFFAOYSA-N 262.356 4.343 10 50 CICA O=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c34)N2)c1 135798 BSUMEMPNPZHKGT-UHFFFAOYSA-N 291.310 4.284 10 50 CICA aggregator C[C@@]12CC3CC(CNCc4ccccc4O)(C1)C[C@](C)(C3)C2 4958110 UWQNAJVFOCSKBA-LGMBCPCJSA-N 299.458 4.478 10 50 CICA CN(C)c1cccc(NC(=O)c2cccc3ccccc23)c1 58724 BRCRARDIUXSNET-UHFFFAOYSA-N 290.366 4.158 10 50 CICA CN(C)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2)cc1 17752075 BISWHFCOHYEFQW-FOCLMDBBSA-N 270.292 4.076 10 50 CICA Cc1ccc(C2=C/C(=C\c3ccccc3C)C(=O)O2)cc1 5073021 DQOXOOGOZQEHAR-GZTJUZNOSA-N 276.335 4.285 10 50 CICA S=C1OC(c2ccccc2)=C/C1=C/Nc1ccccc1 100705449 JGKISRUJDFPIHK-OWBHPGMISA-N 279.364 4.381 10 50 CICA O=C1OC(c2ccccc2)=C/C1=C/c1ccc(Cl)cc1 129995 OOBPYNGHMHREFX-UVTDQMKNSA-N 282.726 4.321 10 50 CICA Cc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1C 15015697 AMUXRNYYOPPHCM-WJDWOHSUSA-N 293.391 4.365 10 50 CICA Cc1cc(NCc2ccccc2O)ccc1Br 2534646 VFKHJAINSDJLQM-UHFFFAOYSA-N 292.176 4.075 10 50 CICA Fc1cccc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@H]21 978933 REWFWFNOWIQSAY-ZUCKAHLUSA-N 266.319 4.047 10 50 CICA Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 2018978 RWDOREOERSVIRK-UHFFFAOYSA-N 254.116 4.368 10 50 CICA O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1 100497576 BHWNKMZDGUUSLD-UHFFFAOYSA-N 272.303 4.003 10 50 CICA CCOc1ccc(/N=[N+](\[O-])c2ccc(OCC)cc2)cc1 4501604 QUICZVHSJNKDBL-ZCXUNETKSA-N 286.331 4.410 10 50 CICA CN(C)c1ccc(N=Nc2cccc([N+](=O)[O-])c2)cc1 254440584 BISWHFCOHYEFQW-UHFFFAOYSA-N 270.292 4.076 10 50 CICA O=C1c2ccccc2C(=O)c2cc(Nc3ccccc3)ccc21 3878656 SQSFFQYBWMWXAF-UHFFFAOYSA-N 299.329 4.206 10 50 CICA O=Cc1cc(/N=N/c2ccc(Cl)cc2)ccc1O 23279756 XRNLZEQGHIINEL-FOCLMDBBSA-N 260.680 4.274 10 50 CICA Cc1cc(O)cc(C)c1/N=N/c1ccccc1[N+](=O)[O-] 4797073 KARUILJSIPARCR-FOCLMDBBSA-N 271.276 4.333 10 50 CICA Nc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 2573587 BOWDFTQRMBLAGO-KYJSFNMBSA-N 262.356 4.095 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 44607932 NJZHEQOUHLZCOX-DVOMOZLQSA-N 284.309 4.186 10 50 CICA in-vitro COc1ccc(CNc2ccc(C(C)C)cc2)c(O)c1 2544786 RAGWQSJFTHVRSE-UHFFFAOYSA-N 271.360 4.136 10 50 CICA Cc1cc(C2C(=O)c3ccccc3C2=O)c(C)c(C)c1C 100369530 DODGDMYLLXYUBT-UHFFFAOYSA-N 278.351 4.083 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@H]1CC=CCC1)N2 4725820 IKQAEYPVJUSPEK-OGIUKLMXSA-N 296.370 4.405 10 50 CICA Cc1cc2c(n1-c1ccc(F)cc1)CC(C)(C)CC2=O 2561670 NRHCPYKCFHECID-UHFFFAOYSA-N 271.335 4.080 10 50 CICA CCCCn1c(CCC(=O)O)ccc1-c1ccc(C)cc1 2836990 IPRBVHYWBOIIRI-UHFFFAOYSA-N 285.387 4.281 10 50 CICA CC[C@@H]1CCCCN1C/C=C/c1ccc(N(C)C)cc1 4333498 CHMPGWXTGHICCV-IWAYRVGRSA-N 272.436 4.030 10 50 CICA CN(C)c1ccc(/C=C/CN2CCC[C@H]3CCCC[C@H]32)cc1 584904320 KQTGCRPSNWIKNN-BMUCWXDRSA-N 298.474 4.420 10 50 CICA O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21 4151377 ANRWQDNDIIAQSL-UVBSCNOISA-N 292.338 4.421 10 50 CICA Cc1cc(C=O)c(C)n1-c1cc(Cl)cc(Cl)c1 859349 KVBRPHMQEKHDLF-UHFFFAOYSA-N 268.143 4.213 10 50 CICA Cc1c(C=O)cc(-c2ccccc2)n1-c1ccccc1 447014 ZABKQVBBEJECEQ-UHFFFAOYSA-N 261.324 4.265 10 50 CICA Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2 111479153 YCCPMHCEPDQFSF-DVOMOZLQSA-N 284.309 4.186 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@H]1CC=CCC1)N2 229966647 IKQAEYPVJUSPEK-WLLUSJSYSA-N 296.370 4.405 10 50 CICA CCOc1ccc(C2=C/C(=C/c3cccs3)C(=O)O2)cc1 200058 GNTTXKMQGJMULY-RAXLEYEMSA-N 298.363 4.128 10 50 CICA O=C(O)c1ccccc1C1Nc2cccc3cccc(c23)N1 390269 RFAMLKYAOOYNLD-UHFFFAOYSA-N 290.322 4.074 10 50 CICA Cc1ccc(C)n1-c1cccc(NC(=O)c2ccccc2)c1 457737 MLHYAYUXQOQVPT-UHFFFAOYSA-N 290.366 4.346 10 50 CICA Cc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)o1 447062 LSGPBRHSJCLJNI-XYOKQWHBSA-N 286.714 4.223 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 16491720 FBKCRWSTGRHOGI-VKJFTORMSA-N 292.338 4.421 10 50 CICA Cc1cc(O)c(CNCC(C(C)C)C(C)C)cc1Cl 1621266363 QSQZPTZVXFDPDF-UHFFFAOYSA-N 283.843 4.372 10 50 CICA Oc1ccc2ccccc2c1CN1CCc2ccccc2C1 971282 ORTDDZVGDURDHO-UHFFFAOYSA-N 289.378 4.104 10 50 CICA O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21 4151378 ANRWQDNDIIAQSL-WPKBUWHJSA-N 292.338 4.421 10 50 CICA CC(=O)CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 254764184 JKFJIVKAJMBNLH-UHFFFAOYSA-N 281.315 4.020 10 50 CICA Cc1ccc(C2=C/C(=C\c3ccccc3)C(=O)O2)cc1C 4949337 JWWOPKBAQARYMQ-GZTJUZNOSA-N 276.335 4.285 10 50 CICA O=C1c2ccccc2C(=O)c2cc(-c3ccccc3)ccc21 5340301 NTZCFGZBDDCNHI-UHFFFAOYSA-N 284.314 4.129 10 50 CICA in-vitro CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S 4927025 XZQUAXPLKIWGMS-PKNBQFBNSA-N 297.470 4.140 10 50 CICA C[C@H](Nc1nccc(C2CCCC2)n1)c1ccccc1O 71419460 DBKYQEXMASFUAH-LBPRGKRZSA-N 283.375 4.013 10 50 CICA Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12 2558154 AIGAZQPHXLWMOJ-UHFFFAOYSA-N 276.291 4.096 10 50 CICA biogenic,in-vitro Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 169354462 TYPNMGOVFQIUNI-IIDMSEBBSA-N 262.356 4.095 10 50 CICA Cc1cc(O)c(N=Nc2ccc(C(=O)O)cc2)cc1C 254016332 IRPMNRQJHGUWHK-UHFFFAOYSA-N 270.288 4.123 10 50 CICA CC(=O)Nc1ccc(-n2c(C)ccc2-c2ccccc2)cc1 378434 URPDCMMGLCIQCD-UHFFFAOYSA-N 290.366 4.411 10 50 CICA Oc1ccc2ccccc2c1N=Nc1nccs1 253529435 IOMXCGDXEUDZAK-UHFFFAOYSA-N 255.302 4.417 10 50 CICA CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S 5008634 KFDCDBOYIGOJDQ-UKTHLTGXSA-N 291.441 4.031 10 50 CICA COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O 4420173 GTHNINLDBDANIA-UHFFFAOYSA-N 292.338 4.090 10 50 CICA CCC1=NN(c2ccccc2)[C@H](c2ccccc2O)C1 4532252 GQOHGDJMLVHIMX-INIZCTEOSA-N 266.344 4.110 10 50 CICA CC[C@@H]1CCCCN1Cc1c(O)ccc2ccccc12 947494 UCEHWYYWQMPXQZ-OAHLLOKOSA-N 269.388 4.310 10 50 CICA CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21 1060173 PRPHWGJCZXFCCY-UHFFFAOYSA-N 295.386 4.067 10 50 CICA COc1ccccc1-n1c(C)ccc1-c1ccccc1 4116413 QUHKMQGNHWMEGR-UHFFFAOYSA-N 263.340 4.461 10 50 CICA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N2 239310439 IKQAEYPVJUSPEK-TXPWEPMLSA-N 296.370 4.405 10 50 CICA CNC(=O)Oc1ccc(/N=N/c2ccc(C)cc2)cc1 4765476 WIHWDMHAALLYDC-ISLYRVAYSA-N 269.304 4.129 10 50 CICA CC[C@H](N[C@H](CC)c1c(C)noc1C)c1ccccc1O 156952800 DAABVQHEXZBHOD-LSDHHAIUSA-N 288.391 4.189 10 50 CICA Cc1cc(C=O)c(C)n1-c1cccc(Cl)c1Cl 450568 USZNZBLCWAILCR-UHFFFAOYSA-N 268.143 4.213 10 50 CICA