smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2O)n1 130680 CMYSPHIEHNZLJW-UHFFFAOYSA-N 297.745 3.752 0 50 CHAA C[C@@H]1S[C@H](c2ccccc2)N(CCc2ccccc2)C1=O 208813 MHTPHNMQFNQPQF-KBXCAEBGSA-N 297.423 3.892 0 50 CHAA COc1ccc(NC(=O)Nc2cccc(C)c2C)cc1 399285 RKRBUMXQUSLTCG-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2cccc(C)c2)cc1 445543 DEBXHSSCXHDCJO-ZHACJKMWSA-N 251.329 3.955 0 50 CHAA Cc1cc(SCC(=O)OC(C)C)nc2ccccc12 522116 GKCLJTUBLBEOEY-UHFFFAOYSA-N 275.373 3.587 0 50 CHAA O=C(Nc1cccnc1Cl)c1cc2ccccc2o1 2331432 NQALLFKNFIXROE-UHFFFAOYSA-N 272.691 3.734 0 50 CHAA CCc1ccc(Br)c(Br)c1 2567865 TWRRCFOQFYBRLL-UHFFFAOYSA-N 263.960 3.774 0 50 CHAA CC[C@H](C(=O)Nc1ncc(C)s1)c1ccccc1 3333535 DRARVYPKQUOSGQ-LBPRGKRZSA-N 260.362 3.584 0 50 CHAA CC(C)Oc1ccc(C(=O)Nc2ccccc2F)cc1 3608809 VXQTVZPKJMOMOZ-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA O=C(Nc1ccncc1)c1c(Cl)cccc1Cl 4045634 OLJPUMGNYIOTFM-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA in-vitro CC12C[C@@H](CO)C(C)(c3ccccc31)c1ccccc12 4237735 RPFVNPBEXJXBTJ-MDAWKPQNSA-N 264.368 3.624 0 50 CHAA biogenic Cc1cc(C)n(C(=O)/C=C/c2ccc(C(C)C)cc2)n1 4957095 MLPIFTXXPPEMIW-JXMROGBWSA-N 268.360 3.977 0 50 CHAA CC[C@H](C)N(C(=O)Nc1ccc2c(c1)OCO2)[C@@H](C)CC 6699991 JSFFJQRYMRMXRN-RYUDHWBXSA-N 292.379 3.846 0 50 CHAA CC[C@H](C(=O)N(C)C)n1cc(C(C)C)c(-c2ccccc2)n1 60202619 QUSIEZBAGVODFL-MRXNPFEDSA-N 299.418 3.713 0 50 CHAA O=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1Cl 65350382 SPJCVBACFLZVGJ-UHFFFAOYSA-N 268.646 3.983 0 50 CHAA in-vitro Cc1ccsc1CNCc1nc2ccc(C)c(C)c2[nH]1 67694879 KTNMJQIGBSNCTC-UHFFFAOYSA-N 285.416 3.839 0 50 CHAA O=C(Cc1ccoc1)NC1CCC(c2ccccc2)CC1 126948507 PIHPNDXJIFCMID-UHFFFAOYSA-N 283.371 3.665 0 50 CHAA O[C@H](c1cccc(F)c1)c1cc(Cl)ccc1F 163054728 DZOBEFIILJNNOQ-CYBMUJFWSA-N 254.663 3.700 0 50 CHAA C[C@@H](c1ccncc1)N(C)C(=O)c1ccc2c(c1)CCC=C2 170614605 OKEUGNAUWMGVCB-AWEZNQCLSA-N 292.382 3.874 0 50 CHAA CC(C)[C@@H]1CN(C(=O)CC2CCC2)c2ccccc2N1 176092690 WFVASRUSUZWNMY-HNNXBMFYSA-N 272.392 3.660 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)n2cccc/c2=N\C(C)C)C1(C)C 205351592 VIGSRIKCSUPDBH-LUHCFWKJSA-N 286.419 3.676 0 50 CHAA Cc1cc(Cl)c2ccccc2c1NC(=O)c1ccnn1C 253428077 HQWSYNVHCXEVHG-UHFFFAOYSA-N 299.761 3.787 0 50 CHAA CC1=CCN(C(=O)c2ccc3cccc(Cl)c3n2)CC1 426403483 KIIBVQFUQXKYIG-UHFFFAOYSA-N 286.762 3.680 0 50 CHAA O=C(c1ccc(-c2ncccc2Cl)cc1)N1CCCC1 426514906 SUUVLZAXRUQRNK-UHFFFAOYSA-N 286.762 3.638 0 50 CHAA O=C(N[C@@H]1CCCc2cnccc21)c1cc2occc2s1 889282374 HPRZHTMOTCATFI-GFCCVEGCSA-N 298.367 3.697 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1ccccc1C(C)C 952861041 XFYZOMJBRBYMLE-CYBMUJFWSA-N 258.365 3.992 0 50 CHAA Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccccc1 30740 VEBZADRJUGSNPS-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA CCN1CCn2c3c(c4cc(C)ccc42)CCC[C@H]31 91111 KCLUBMVVJCKVBS-MRXNPFEDSA-N 254.377 3.663 0 50 CHAA COc1ccc(-c2cc3ccccn3c2)c(OC)c1 145486 UEIFUBXUDXQXRA-UHFFFAOYSA-N 253.301 3.624 0 50 CHAA CC(C)(C)c1cc2cc(NC3CCNCC3)ccc2[nH]1 154329 QMXLOQJSSNSBNU-UHFFFAOYSA-N 271.408 3.629 0 50 CHAA C[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 311838 YJVHMPCVYYHNGC-VIFPVBQESA-N 272.175 3.866 0 50 CHAA CC[C@@H](NC(=O)c1cc(C)oc1C)c1ccccc1 372344 CCLGHPBYXJDJMV-OAHLLOKOSA-N 257.333 3.778 0 50 CHAA C[C@H](c1ccccc1)n1c(S)nnc1-c1ccccc1F 477235 ADIDUSGLMOEIIO-LLVKDONJSA-N 299.374 3.982 0 50 CHAA Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 1440286 OAEMTEMEJOQHES-UHFFFAOYSA-N 280.249 3.540 0 50 CHAA CCCCOc1cccc(C(=O)Nc2cc(C)ccn2)c1 2811313 AFISUGOEMQZSAR-UHFFFAOYSA-N 284.359 3.821 0 50 CHAA Fc1ccc(-c2ccc(CNCc3ccco3)o2)cc1 6669890 BCZBEPIETICTSK-UHFFFAOYSA-N 271.291 3.969 0 50 CHAA CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 6701218 VFHLUIPGMFDAEG-UHFFFAOYSA-N 260.149 3.500 0 50 CHAA CCCCc1c(C)nc(SCc2ccccc2)[nH]c1=O 8767747 SEJDRSCEKYDHMT-UHFFFAOYSA-N 288.416 3.713 0 50 CHAA CCCc1nc(C(=O)Nc2ccnn2[C@@H](C)CC)cs1 55359199 LNWKYVZINOKIRG-JTQLQIEISA-N 292.408 3.515 0 50 CHAA Clc1cnccc1CN1CCCC[C@@H]1c1nccs1 173757795 RQQKQWRMXPVHJK-CYBMUJFWSA-N 293.823 3.919 0 50 CHAA Cc1cc(I)c(C)cc1Cl 63148729 RIXURTWFADPUCB-UHFFFAOYSA-N 266.509 3.561 0 50 CHAA CC(C)(C)c1csc(NC(=O)c2cccnc2Cl)n1 2759775 ZOOSMFYDLWNTOB-UHFFFAOYSA-N 295.795 3.741 0 50 CHAA C[C@H]1CCCC[C@H]1OCC(=O)N1C[C@H](C)CCC[C@@H]1C 170638722 LNWXUPKUVXVJTR-FXUDXRNXSA-N 281.440 3.619 0 50 CHAA C[C@H](N[C@H]1c2ccccc2C[C@H]1O)c1cc2ccccc2o1 241588161 PAGPGXUBBRAEQD-MOFZMDFASA-N 293.366 3.742 0 50 CHAA CCN(CC)CCCOc1cccc(Br)c1 230532628 XVZFDZMTLBBICG-UHFFFAOYSA-N 286.213 3.560 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](C)c1ccc(Cl)cc1 248513005 CNHIKPNLBUBMQU-BREBYQMCSA-N 251.757 3.515 0 50 CHAA Cc1cn(-c2n[nH]c3ccc(C(F)(F)F)cc23)cc1C 253603124 ASFAWAUTVQZWHE-UHFFFAOYSA-N 279.265 3.989 0 50 CHAA CCCCC(=O)Nc1ccc(NC(=O)C2CCC2)cc1C 822815891 ACZQZGFUEYLTGV-UHFFFAOYSA-N 288.391 3.862 0 50 CHAA FC(F)Oc1ccc(Cn2cc(C3CCC3)cn2)cc1 655693026 ZNGKKFBURXTPHM-UHFFFAOYSA-N 278.302 3.800 0 50 CHAA Cc1ccc(-c2c[nH]cc2C(=O)N(C)C(C)C)s1 192940100 XHZZSLXFCKVFMB-UHFFFAOYSA-N 262.378 3.532 0 50 CHAA CC1(C)CC(CN[C@H]2CCCc3ccc(O)cc32)C1 579198263 YAISOHPZZKPNOO-INIZCTEOSA-N 259.393 3.795 0 50 CHAA CC(C)(C)c1cccc(OCCNCc2ccco2)c1 4841939 YREBMRUZSJPSMK-UHFFFAOYSA-N 273.376 3.746 0 50 CHAA Cc1ccc(C(=O)n2c(C)nc3ccccc32)cc1C 5094000 JPUYKERTIMSLHA-UHFFFAOYSA-N 264.328 3.650 0 50 CHAA CCCCC[C@H](C)n1nc(O)c2c(C)cc(C)nc21 5866265 SBSATEQMPCDNCN-LBPRGKRZSA-N 261.369 3.895 0 50 CHAA COc1ccc(CNc2ccc3c(c2)CCC3)c(OC)c1 19913704 BAQMUKXTATVPJI-UHFFFAOYSA-N 283.371 3.805 0 50 CHAA CCCOc1ccc(/C=C/C(=O)N2CCCCC2)cc1 1778358 XFDIWGLBSRZVSB-DHZHZOJOSA-N 273.376 3.501 0 50 CHAA COc1ccc2c(c1)OCC1=C2CC[C@@]2(C)C(=O)CC=C12 2884675 LVHLXSRNZCXYBX-GOSISDBHSA-N 282.339 3.541 0 50 CHAA Cc1nn2c(N(C)C)cc(C(C)C)nc2c1-c1ccccc1 6760191 YNLQHOOSUAZRDB-UHFFFAOYSA-N 294.402 3.894 0 50 CHAA CCc1ccc([C@@H](C)C(=O)Nc2nccnc2C2CC2)cc1 906418459 PZKKLDLMJBYHFK-GFCCVEGCSA-N 295.386 3.659 0 50 CHAA Cc1nnc(-c2ccc3cc(Br)ccc3c2)o1 38537335 AHEAYMGVAUKTMZ-UHFFFAOYSA-N 289.132 3.961 0 50 CHAA in-vitro COc1ccc(O)c(-c2cc(-c3ccc(C)cc3)[nH]n2)c1 77464 VCLRWZGZPJKWIL-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA Cn1cc(-c2ccc3c(c2F)CCC3=O)c2ccncc21 2325854370 AHTPNTKCZYQZOJ-UHFFFAOYSA-N 280.302 3.508 0 50 CHAA N=c1[nH]cncc1-c1ccc(-c2cccc3cc[nH]c23)cc1 2325854768 TZHIJMIFWMUZRC-UHFFFAOYSA-N 286.338 3.704 0 50 CHAA Cc1cncc(N2CC[C@@H](c3cccc4ccccc34)C2)n1 2325855986 XTVRQGQZJMONEC-MRXNPFEDSA-N 289.382 3.932 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2Br)C1 29264 UBEUGGBRYKZSOF-GHMZBOCLSA-N 296.208 3.567 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C2CCN(Cc3ccccc3)CC2)C1 280034 ZMHMHLQVGOVBPL-IAGOWNOFSA-N 286.463 3.629 0 50 CHAA COC(=O)c1ccccc1NC(=O)C[C@@H](C)c1ccccc1 860356 ARHAPNPHYZPFRP-CYBMUJFWSA-N 297.354 3.606 0 50 CHAA COc1cc(C)ccc1OCCCN1CCCCCC1 2838911 DGAOWMUXZZFCLJ-UHFFFAOYSA-N 277.408 3.649 0 50 CHAA C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1F 2854095 IPSNEJDNJHOSJA-QMMMGPOBSA-N 273.710 3.633 0 50 CHAA C[C@H](NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2 3878758 VWSYHOSYSDENOF-UHSVVUDUSA-N 298.430 3.604 0 50 CHAA Cc1ccc([C@@H](O)c2cc(F)cc(Cl)c2)cc1 4242513 JUAMXCSEFMHYOE-CQSZACIVSA-N 250.700 3.869 0 50 CHAA CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 4302230 FQLJWBZKYNHRGU-LLVKDONJSA-N 290.413 3.897 0 50 CHAA Cc1ccc(NC(=O)Nc2nccs2)cc1Cl 4542393 NQBOGPVBALKGGK-UHFFFAOYSA-N 267.741 3.749 0 50 CHAA CCn1c2ccccc2c2cc(CNCCOC)ccc21 4942803 XBZAJIXWRSAHFP-UHFFFAOYSA-N 282.387 3.550 0 50 CHAA COc1ccc(N[C@@H]2CCc3ccccc3C2)c(OC)c1 4981209 XVSGAZFDWRGODG-OAHLLOKOSA-N 283.371 3.673 0 50 CHAA CCOC(=O)C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F 5325659 FRQPODIGUPDTBK-NSHDSACASA-N 285.265 3.767 0 50 CHAA Cc1ccc(C(C)C)c(OC(=O)c2cccnc2)c1 5698252 NSWKSHLRWYLJRZ-UHFFFAOYSA-N 255.317 3.733 0 50 CHAA CC(=O)c1ccc(NC(=S)N2[C@H](C)CCC[C@H]2C)cc1 8756859 HFHNNWOAIVDJRA-VXGBXAGGSA-N 290.432 3.849 0 50 CHAA c1ccc(CCCN2CCN(C3CCCCC3)CC2)cc1 19831763 DKHJWJYQHHRPQR-UHFFFAOYSA-N 286.463 3.570 0 50 CHAA CCOc1ccc(CNCCc2ccccc2F)cc1 19871776 OJCXTYMRMMRWFD-UHFFFAOYSA-N 273.351 3.557 0 50 CHAA Cc1cc(NC(=O)C2CC2)ccc1NC(=O)c1ccccc1 65362384 WLOFYEFCAVCVAM-UHFFFAOYSA-N 294.354 3.596 0 50 CHAA CCOc1ccccc1[C@H]1CC(=O)Nc2ccsc21 65362712 RGGPIAXJTSPKOD-LLVKDONJSA-N 273.357 3.621 0 50 CHAA CN(C)CCOc1ccccc1-c1ccc2[nH]ccc2c1 96150857 YNYAYETVBAOOHZ-UHFFFAOYSA-N 280.371 3.775 0 50 CHAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccc(C)c1 170618236 DTFOCFQHGKMSLU-OAHLLOKOSA-N 282.343 3.676 0 50 CHAA O=C(c1ccc(Br)cc1)c1ccnc(Cl)c1 220056119 JVORILAKYRUWNG-UHFFFAOYSA-N 296.551 3.729 0 50 CHAA C=Cn1cc(CNC(C)(C)c2ccc(Cl)cc2)cn1 278568433 CMGBNGKTTXWZGF-UHFFFAOYSA-N 275.783 3.662 0 50 CHAA Cc1cc(Cl)ncc1NC(=O)N1CC(C2CCCC2)C1 373847797 HWDBSWJEJNTTKS-UHFFFAOYSA-N 293.798 3.697 0 50 CHAA Cc1cccc(CC2(NC(=O)CCC(F)(F)F)CC2)c1 534651652 DGBVIIZZNLUVKU-UHFFFAOYSA-N 285.309 3.529 0 50 CHAA O=C(Nc1ccccc1C(=O)O)c1ccc(C2CCC2)cc1 585100256 NYBHFEQFOYHZPG-UHFFFAOYSA-N 295.338 3.905 0 50 CHAA O[C@H](c1cccs1)C1CCN(Cc2cccs2)CC1 952968322 KXAFCOSRZCKOHJ-HNNXBMFYSA-N 293.457 3.755 0 50 CHAA CC(=O)c1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1 306971 NLULJUYVFHRULE-UHFFFAOYSA-N 297.354 3.929 0 50 CHAA CCC(CC)C(=O)Nc1ccc(Br)cc1F 372008 MKGSUOCYRHJMDI-UHFFFAOYSA-N 288.160 3.963 0 50 CHAA CCc1cc(OCCOCCNC(C)(C)C)ccc1Cl 2974982 BMMJSGYZZPEFOS-UHFFFAOYSA-N 299.842 3.686 0 50 CHAA CC(C)c1noc([C@H](C)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)n1 248773603 RJVVOULPYYRBQU-PEDHHIEDSA-N 277.412 3.668 0 50 CHAA c1cc(-c2cc3ccccc3o2)cc(-n2cnnc2)c1 67896053 HRAKITUVZDWDSG-UHFFFAOYSA-N 261.284 3.681 0 50 CHAA CC(=O)Nc1ccc(C(C)C)cc1Br 173341 UIBZDELTWFHAPK-UHFFFAOYSA-N 256.143 3.531 0 50 CHAA in-vitro Nc1c(Cl)cc(OC(F)(F)F)cc1Br 65336836 DIHNAXVPGYEEIO-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA Cc1ccnc(Sc2ncccc2Br)c1 335076 SRDWLDRQYPBQLI-UHFFFAOYSA-N 281.178 3.699 0 50 CHAA C[C@@H](c1cccc(-c2nccn2Cc2ccoc2)c1)N(C)C 67804456 JWWNUKHQIDSZMC-AWEZNQCLSA-N 295.386 3.814 0 50 CHAA OC[C@@H]1CCC[C@H](Nc2ccc3cccc(Cl)c3n2)C1 1506404172 YLALWYFMEVALNW-YPMHNXCESA-N 290.794 3.851 0 50 CHAA C[C@@H]1C[C@@H]1CC(=O)N(Cc1ccccc1)c1ccncc1 362026289 RLENUKIMIBGANO-GDBMZVCRSA-N 280.371 3.661 0 50 CHAA Nc1c(-c2ccc(F)cc2)cnn1-c1ccc(F)cc1F 215852386 XNBUQIDROFFHAU-UHFFFAOYSA-N 289.260 3.539 0 50 CHAA C[C@@H](O)c1cccc(-c2ccc(F)c(C(F)(F)F)c2)n1 426635283 HTTAQRYJITXACT-MRVPVSSYSA-N 285.240 3.960 0 50 CHAA CC1=CCN(C(=O)N[C@H](C)c2ccc3[nH]ccc3c2)CC1 426438531 DUMGXNXHRXPDHB-CYBMUJFWSA-N 283.375 3.591 0 50 CHAA CC(C)c1ccc(C(=O)Nc2cnoc2C(C)C)cn1 1336088176 HQLROBNZBZYIQT-UHFFFAOYSA-N 273.336 3.569 0 50 CHAA C=CC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl 1776000323 XJWSMDQIGOSHBF-JTQLQIEISA-N 286.158 3.509 0 50 CHAA CCOC(=O)c1ccc(C(F)(F)F)c(Br)c1 47202677 WFSHWYNATMAQHP-UHFFFAOYSA-N 297.070 3.645 0 50 CHAA in-vitro Cc1cccc2c1OCC[C@@H]2NC(=O)c1cccn1C(C)C 188093717 CDDRFQOMCCATSB-HNNXBMFYSA-N 298.386 3.631 0 50 CHAA Cc1nc(CN[C@@H](C)c2cc3cccc(F)c3o2)[nH]c1C 569141085 SHDZCNIZZLIMBG-NSHDSACASA-N 287.338 3.763 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1F 527820 FNQCPZADGWFTNG-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA COc1ccc(C)cc1NCC(=O)Nc1ccc(C)cc1C 5333037 GGVMMLPQRCHZKA-UHFFFAOYSA-N 298.386 3.671 0 50 CHAA Cc1ccccc1N1C(=O)/C(=C\c2ccccc2)N=C1S 5711722 ZPCMPHZIVWDVPI-SDNWHVSQSA-N 294.379 3.669 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc2c(c1)OCCO2 6741560 GNRKLFPUAZXZRZ-UHFFFAOYSA-N 298.342 3.664 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1 437837 RMAKFVHIRSZQSV-HNNXBMFYSA-N 273.307 3.622 0 50 CHAA C1=CC2=CC=C[C@@H]3c4nc5ccccc5nc4C(=C1)[C@@H]23 4754566 CGZSXMZAMUYJRG-LRDDRELGSA-N 256.308 3.793 0 50 CHAA Clc1ccc(-n2nnnc2-c2ccccc2)cc1Cl 258510 YFECSBVWUMAIQM-UHFFFAOYSA-N 291.141 3.636 0 50 CHAA Cc1ccc(NC(=O)COc2ccccc2Cl)cc1C 94304 IYUNBWXWCBCVMO-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCOC(=O)NC(c1ccccc1)c1ccccc1 116387 UGOUHVOPAACNLX-UHFFFAOYSA-N 255.317 3.522 0 50 CHAA Cc1cc(C(=O)O)c(NC(=O)c2ccccc2Cl)s1 235388 HDKPUQFHQGRBPC-UHFFFAOYSA-N 295.747 3.660 0 50 CHAA COc1cccc(OC)c1C(=O)Nc1ccc(C)cc1C 245914 WNGQPANIABVYGI-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC(C)(C)Cc1nnc(NC(=O)c2cccc(F)c2)s1 249770 VYJFARWAAUZECL-UHFFFAOYSA-N 293.367 3.518 0 50 CHAA Cc1cccc2c1S[C@@H]1CCCC[C@H]1OC(=O)N2 269065 WDJHSLNMSZQCRD-VXGBXAGGSA-N 263.362 3.960 0 50 CHAA Cc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 405893 FRAXBCRCAPONMB-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA CCn1c2ccccc2c2cc(NC(C)=O)ccc21 1852215 GLRJFMWWBYTJKW-UHFFFAOYSA-N 252.317 3.773 0 50 CHAA Cc1cccc(CN2CC[C@@H](c3ccccc3)CCC2=O)n1 2356141589 IDXWGTOGUXLBRR-KRWDZBQOSA-N 294.398 3.686 0 50 CHAA CC(C)=CCC[C@H](C)NC(=O)NC1CCCCC1 3217525 UQVYRBNUXLZXRN-ZDUSSCGKSA-N 252.402 3.753 0 50 CHAA Cc1cccc(NCc2nc(-c3ccccc3)no2)c1 3628143 UHTSAKDHQWTLNL-UHFFFAOYSA-N 265.316 3.657 0 50 CHAA aggregator CC(C)=CCOc1cc(C)cc2oc(=O)c3c(c12)CCC3 4027842 VESPTOBATZQEGF-UHFFFAOYSA-N 284.355 3.935 0 50 CHAA biogenic COc1ccc(CNCc2ccc(C)cc2C)c(OC)c1 4891847 HPQSDQZUVNHZAH-UHFFFAOYSA-N 285.387 3.610 0 50 CHAA CC(C)COc1ccccc1NC(=O)c1ccccc1 8723018 IBNUPJMWRVJQHD-UHFFFAOYSA-N 269.344 3.974 0 50 CHAA C[C@@H]1CN(CCCCOc2cccc(Cl)c2)C[C@@H](C)O1 20167292 WPIVZRDEHDUZOB-ZIAGYGMSSA-N 297.826 3.608 0 50 CHAA CCc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1 4615144 OVIQCAOPMYPNSO-QXMHVHEDSA-N 291.394 3.847 0 50 CHAA CCCc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1 6636485 VPEYXWOTJHOJPL-UHFFFAOYSA-N 287.388 3.620 0 50 CHAA CCO[C@@H](C)c1nc(CN(C)c2cccc(O)c2)cs1 170639748 ASVUABHSLJZBHQ-NSHDSACASA-N 292.404 3.583 0 50 CHAA O=C1OCC(c2ccc(Cl)cc2)=C1c1ccccc1 34129886 JXLGIKDMRFJFHY-UHFFFAOYSA-N 270.715 3.808 0 50 CHAA Cc1nc[nH]c1CN1CCCC[C@@H]1CCc1cccs1 77356827 URFUKCXCUPOHGE-CQSZACIVSA-N 289.448 3.767 0 50 CHAA COc1ccc(O/C=C/[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 43763270 NMWMILSLUVNQFN-HWLHTRRRSA-N 286.371 3.983 0 50 CHAA Cc1c(F)c(Br)cc(F)c1Br 263625436 ZZBNIKZDSYBXAT-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA CC[C@H]1CCCN1C(=O)Nc1ccc(F)cc1Cl 299800649 UQVDOPSKIKJAAK-JTQLQIEISA-N 270.735 3.885 0 50 CHAA Cc1ccc(CO)cc1NCc1csc(C(C)C)n1 241719841 QQBJQGNZLDUJBG-UHFFFAOYSA-N 276.405 3.679 0 50 CHAA CSc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1 65350873 QHLAMQHFOKXKMB-UHFFFAOYSA-N 262.305 3.913 0 50 CHAA in-vitro Cc1cc(CNCc2cnc(Cl)s2)ccc1F 585117299 XNZMQKLQHWAXCR-UHFFFAOYSA-N 270.760 3.534 0 50 CHAA COc1ccc(OC)c(CNc2cc(C)ccc2C)c1 263182 MPTXEKRQSMIRDM-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA Cc1nc2cc(-c3cc(Cl)c(O)cc3C)cnc2[nH]1 1772810497 KKCKDNAJBKWVLM-UHFFFAOYSA-N 273.723 3.601 0 50 CHAA CC(C)Sc1nc2ccc(NCCC(=O)O)cc2s1 404864 DKOIWXMXLDPZJQ-UHFFFAOYSA-N 296.417 3.683 0 50 CHAA CC(C)c1ccc(-n2cnc3ccccc3c2=O)cc1 462454 MRVOXKCICYBVHD-UHFFFAOYSA-N 264.328 3.509 0 50 CHAA COc1cccc(NC(=O)Nc2ccccc2C)c1 3958913 MGTYYQHBYCCEQB-UHFFFAOYSA-N 256.305 3.648 0 50 CHAA Cc1cccc(/C=C/C(=O)Nc2ccc(F)cc2F)c1 2582802 FNYDSUGGMRTXON-VMPITWQZSA-N 273.282 3.925 0 50 CHAA CC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1 44438 WJEMQXRZUPZOPW-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA Cc1cccc(C(C)(C)CNC(=O)c2conc2C2CC2)c1 253418294 NYHQNANLUHVTBR-UHFFFAOYSA-N 298.386 3.568 0 50 CHAA Cn1c(-c2ccc(CC(=O)C3CCC3)cc2)cnc1Cl 863978968 MUBLWROQBVVEPF-UHFFFAOYSA-N 288.778 3.652 0 50 CHAA C=CC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875366773 UBZBWSCGRLQBQP-QWHCGFSZSA-N 283.293 3.644 0 50 CHAA COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1 83921 FEKDJTCSNLHLJO-UHFFFAOYSA-N 287.340 3.542 0 50 CHAA biogenic Nc1c(C(=O)c2ccccc2)oc2ccc(Cl)cc12 127752 NDSUNBNNOUYIAK-UHFFFAOYSA-N 271.703 3.899 0 50 CHAA CNc1cccc(NC(=O)c2nc3ccccc3s2)c1 2325868826 MPPCVIZIGKGSCJ-UHFFFAOYSA-N 283.356 3.590 0 50 CHAA O=C(Oc1ccc(F)cc1)c1ccccc1Cl 166696 FRFNREGZFUIBPK-UHFFFAOYSA-N 250.656 3.698 0 50 CHAA Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)no2)c1 236309 PWZMDKNCLKKEGW-UHFFFAOYSA-N 275.201 3.713 0 50 CHAA CN(C)C(=S)Oc1cccc(-c2ccccc2)c1 392944 UDTZHRVHSYEPEG-UHFFFAOYSA-N 257.358 3.579 0 50 CHAA O=C(Nc1ccccc1F)[C@@H]1C[C@H]1c1ccccc1 476202 ZMHIQXKHZYWCKC-QWHCGFSZSA-N 255.292 3.568 0 50 CHAA CCCn1c(S)nnc1-c1csc2c1CC[C@@H](C)C2 6046184 DPKFXPSPPVGVIW-SECBINFHSA-N 293.461 3.830 0 50 CHAA COCC(=O)Nc1ccc(-c2c(C)cccc2C)cc1 67675283 FIKBRGJGRFVMKD-UHFFFAOYSA-N 269.344 3.555 0 50 CHAA C[C@@H](O)Cn1ccnc1-c1ccccc1-c1ccccc1 71575320 SGDMRURVUPSJDN-CQSZACIVSA-N 278.355 3.598 0 50 CHAA COc1ccc2nc(C)nc(NCc3ccccc3)c2c1 170690422 IENDWQQXGCLCPY-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cnc(C2CC2)s1 328620445 HAAVUCUWNFMERT-OCCSQVGLSA-N 294.464 3.561 0 50 CHAA C[C@H](c1ccccc1)c1nccn1-c1ccccc1CCO 72165980 AHNBCNNFMAYALJ-OAHLLOKOSA-N 292.382 3.559 0 50 CHAA CC(=O)c1cc(CN2CCC[C@@H]2c2nccs2)cs1 216201821 VCBMPVJOWFSQBQ-GFCCVEGCSA-N 292.429 3.744 0 50 CHAA CCc1ccccc1NC(=O)N1CCC[C@H]1c1cc(C)no1 47351972 AWYMXSAXIVQRDV-HNNXBMFYSA-N 299.374 3.914 0 50 CHAA Cc1ccc([C@@H](C)CCN2CC(c3cccnc3)C2)o1 97757842 NTRAPPXQAQLETD-ZDUSSCGKSA-N 270.376 3.576 0 50 CHAA Cc1cccc(CC2(NC(=O)c3cccn3C3CC3)CC2)c1 534651113 DVGZBMVJNOIAHR-UHFFFAOYSA-N 294.398 3.637 0 50 CHAA CC1(C)CCc2ccccc2[C@H](NC(=O)c2cccnc2)C1 622581898 FJSIVJZBXPDQIY-QGZVFWFLSA-N 294.398 3.915 0 50 CHAA CC(=O)c1cc(Br)c(Br)cc1F 263623593 IVRGQNSEVOMBAI-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA COc1cccc(CNc2ccc(C)cc2C)c1OC 410180 RVTJQQDFLIPCCK-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA Cc1ccc(C(N)=O)cc1-c1ccc(OC(C)C)cc1 1506398460 DFWRAJOLKIPHNH-UHFFFAOYSA-N 269.344 3.548 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1F 449953 JBCVZRWCZITSTQ-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCOC(=O)c1c(-c2cc(C)ccc2C)csc1N 442705 ZPSZGZTWODVJET-UHFFFAOYSA-N 275.373 3.791 0 50 CHAA in-vitro C[C@@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 113217219 MZINZXIFJMLTOK-LLVKDONJSA-N 298.773 3.664 0 50 CHAA Cc1ccc(CNC(=N)NCC[C@@H](C)c2ccccc2)cc1 849067766 CKZTVLCZRZILPW-MRXNPFEDSA-N 295.430 3.803 0 50 CHAA CN(C)c1cccc(OC[C@H](O)c2cccc(Cl)c2)c1 153995861 LSRBFVZUHYSREK-INIZCTEOSA-N 291.778 3.518 0 50 CHAA COc1ccc(NC(=S)Nc2ccccc2Cl)cn1 13520104 QKFRKTQPWFNVPJ-UHFFFAOYSA-N 293.779 3.553 0 50 CHAA CC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 38917 YHJFHOGXMQXPRT-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA COc1ccc(NC(=O)c2cccc(Cl)c2)c(OC)c1 128510 DRIKKIMMHBQSGR-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CCOC(=O)C1CCN(Cc2cccc3ccccc23)CC1 236225 APUBSBMSJRMTJT-UHFFFAOYSA-N 297.398 3.615 0 50 CHAA CC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12 275502 IXJWGFZUYLKRRY-UHFFFAOYSA-N 265.312 3.847 0 50 CHAA biogenic,in-vitro Cc1ccc(Cl)cc1NC(=O)COc1ccccc1C 361831 ZEXQAZKCHYCORL-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCSc1nnc(-c2ccncc2)n1Cc1ccccc1 614925 SEXGZKXXYADBEF-UHFFFAOYSA-N 296.399 3.500 0 50 CHAA CCOP(=O)(OCC)[C@@H](O)c1ccc(Cl)cc1 2317131 RIQJHXWKWXDLFM-LLVKDONJSA-N 278.672 3.597 0 50 CHAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(CC)cc2)cc1 4840941 SYZGHBPSPRYPOS-UHFFFAOYSA-N 297.354 3.817 0 50 CHAA C[C@H](N/C(=C/C(F)(F)F)Nc1cccnc1)C(C)(C)C 6713940 ZAKRVLZORBUQLP-UVIKPUKZSA-N 287.329 3.921 0 50 CHAA Cc1c(C(=O)NCc2cccs2)oc2c(F)cccc12 8316648 PXVJFILVHWICJA-UHFFFAOYSA-N 289.331 3.872 0 50 CHAA Cc1ccc(CCCNC(=O)Nc2ccccc2)cc1 10110379 NHYQLXYEUXNPSN-UHFFFAOYSA-N 268.360 3.749 0 50 CHAA CSc1ccc(-c2ccc(C(=O)O)s2)cc1 12955856 XESWRPZAGPHDST-UHFFFAOYSA-N 250.344 3.835 0 50 CHAA in-vitro C/C(Cl)=C/Cc1c(C)[nH]c2ccc(C)cc2c1=O 13113747 STNBGAZIVJCZKY-YHYXMXQVSA-N 261.752 3.830 0 50 CHAA N[C@H](c1ccc(Cl)cc1)[C@H](N)c1ccc(Cl)cc1 21303921 HHPPUZSHKRJDIW-ZIAGYGMSSA-N 281.186 3.693 0 50 CHAA in-vitro Cc1cccc(C)c1OCCCCCn1ccnc1 23115408 NOMILHVCNZYXDB-UHFFFAOYSA-N 258.365 3.749 0 50 CHAA FC(F)(F)c1cc(C(F)(F)F)c(Br)cn1 30714888 QCEYYXFKCSHJEP-UHFFFAOYSA-N 293.992 3.882 0 50 CHAA Cc1nc([C@@H](C)n2cc(-c3sccc3C)nn2)cs1 67964983 NIFZIVKGQQTHKA-SECBINFHSA-N 290.417 3.689 0 50 CHAA CCCN(CCC)C(=O)c1ccc(CCC(C)(C)O)cc1 72440722 YKWJYHCTGQGSMU-UHFFFAOYSA-N 291.435 3.652 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@](C)(c3ccccc3)C2)nc1 91288757 QHZHWBYJLNKNPY-IBGZPJMESA-N 294.398 3.584 0 50 CHAA O=C(Cc1cccc(O)c1)N1CCCCC[C@H]1c1ccco1 95372509 VBTDCYZCHTYKAJ-INIZCTEOSA-N 299.370 3.672 0 50 CHAA CC(=O)Oc1ccc2ccc(Br)cc2c1F 98213238 UPOXYFDTZLCBBA-UHFFFAOYSA-N 283.096 3.667 0 50 CHAA O=C(Nc1nc2ccccc2s1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 252517620 MXANXSLZWNMMIF-XXINRUCKSA-N 284.384 3.527 0 50 CHAA Fc1ccc(Nc2nc(NC3CCC3)ncc2Cl)cc1 2325822680 IRGQRJCBWAROTH-UHFFFAOYSA-N 292.745 3.977 0 50 CHAA C[C@H](C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2 16678 MUXFZBHBYYYLTH-JTQLQIEISA-N 298.363 3.765 0 50 CHAA world CC[C@H](C)NC(=O)c1c(Cl)ccc(Cl)c1OC 94786 WLGUNOXYMZJIPT-ZETCQYMHSA-N 276.163 3.530 0 50 CHAA O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(Cl)cc1 321893 QUOPRYYGGLFEQQ-UHFFFAOYSA-N 297.745 3.778 0 50 CHAA COc1ccc(C(=O)c2c(C)cc(C)cc2C)cc1 392940 SXDMORWHYKRYMA-UHFFFAOYSA-N 254.329 3.851 0 50 CHAA CCNC(=O)c1sc2cccc(Cl)c2c1Cl 1054423 NHAFVRUJVWXNSZ-UHFFFAOYSA-N 274.172 3.958 0 50 CHAA CNc1ncc(C(=O)c2ccc(Cl)c(Cl)c2)s1 1399948 XJMMGQRRJYYUJB-UHFFFAOYSA-N 287.171 3.723 0 50 CHAA Nc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1 39370022 NRMOBHGSHDKJLW-UHFFFAOYSA-N 265.234 3.519 0 50 CHAA CC[C@@H](CNC(=O)c1cccc(F)c1)c1ccc(F)cc1 227154727 GHCLOGTVEVZWAE-LBPRGKRZSA-N 289.325 3.888 0 50 CHAA C[C@@H]1CCCN(C(=O)Nc2ccn(C3CCCCC3)n2)C1 225563022 XRODPQZGDPRSOR-CYBMUJFWSA-N 290.411 3.652 0 50 CHAA Cc1cc(F)cc(-c2cccc3c(N)ccnc23)c1 96138675 CONDIHUJNBADNE-UHFFFAOYSA-N 252.292 3.932 0 50 CHAA Sc1nc(Cl)cc2cc(Br)ccc12 95099984 STGULXQNZHUWMS-UHFFFAOYSA-N 274.570 3.939 0 50 CHAA CC(=O)Nc1ccccc1CN1CCCc2ccc(F)cc21 180681556 HDZBJLHGPWBEGB-UHFFFAOYSA-N 298.361 3.737 0 50 CHAA O=C(O)c1cccc(-c2ccc(-c3ccc(F)cc3)nn2)c1 534663438 JVQITKNJHRTXOC-UHFFFAOYSA-N 294.285 3.648 0 50 CHAA CCCc1ncncc1C(=O)Nc1ccc2oc(C)cc2c1 823018936 KBASIKQCGOXXSW-UHFFFAOYSA-N 295.342 3.736 0 50 CHAA C1CCC(n2nc(C3CC3)nc2CN2CCCCC2)CC1 584902897 GTHZBXSSEMUCCZ-UHFFFAOYSA-N 288.439 3.647 0 50 CHAA Cc1ccc(-c2cc(OC(F)(F)F)ccc2O)cn1 1250643673 HNBZXHDFNXKPLA-UHFFFAOYSA-N 269.222 3.661 0 50 CHAA CCCn1nc(C)cc1NC(=O)C[C@H]1CCc2ccccc21 1506400973 ZAXAOUSPZQPZHH-OAHLLOKOSA-N 297.402 3.660 0 50 CHAA FC(F)(F)Oc1ccc2nccc(Br)c2c1 36075557 MQWWGBHKEREGLA-UHFFFAOYSA-N 292.054 3.896 0 50 CHAA in-vitro Cc1ccc(N[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C 12198544 LKAWXYXMOSMQGX-INIZCTEOSA-N 288.435 3.752 0 50 CHAA CC(C)(C)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 4739324 YKJNLNDINSJVLG-UHFFFAOYSA-N 295.342 3.874 0 50 CHAA Cc1ccc(-n2[nH]c(-c3ccccc3)nc2=S)cc1 1464745 PGUDBKNJNZPIJH-UHFFFAOYSA-N 267.357 3.905 0 50 CHAA CC(C)(C)[C@@H]1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1 5130782 GUCWTMVXCIIUAL-SSDOTTSWSA-N 294.445 3.798 0 50 CHAA c1c[nH]c(-c2noc([C@@H]3CC[C@H]4CCCC[C@H]4C3)n2)n1 328972865 AKTPWHDFKUUJFE-GRYCIOLGSA-N 272.352 3.534 0 50 CHAA Cc1cccc2c1OCC[C@H]2NC1CC(c2ccncc2)C1 952876283 KMWSHFDXECYGNR-LEOMRAHMSA-N 294.398 3.749 0 50 CHAA CC(C)c1cncc(C(=O)N2CC[C@H](c3ccccc3)C2)c1 1875310618 VZOHOSWTRAJRNS-INIZCTEOSA-N 294.398 3.835 0 50 CHAA c1ccc(CNc2nccc(Sc3ccccn3)n2)cc1 1775986312 NLEQCYINCVDOCU-UHFFFAOYSA-N 294.383 3.635 0 50 CHAA COc1ccccc1C(=O)Nc1cccc(Cl)c1 123551 RLDGBZWAIDMLAE-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1 133402 IBCVBAKAPXHALY-UHFFFAOYSA-N 274.316 3.854 0 50 CHAA O=C(CC1CCOCC1)Nc1ccc(Cl)c(Cl)c1 229551 GKVYYJGTKBSWLU-UHFFFAOYSA-N 288.174 3.749 0 50 CHAA CCCn1nccc1Nc1nc2ccccc2cc1C 2356155430 GROQDKIWMZSRJC-UHFFFAOYSA-N 266.348 3.893 0 50 CHAA CCOc1ccccc1/C=C/c1cccc[n+]1CC 4774925 KBUSOEXDALNBOX-OUKQBFOZSA-N 254.353 3.563 0 50 CHAA CCc1nnc([C@@H](C)N[C@@H]2CCC[C@@H]2c2ccccc2)o1 133978726 JQONQGZWOCILMU-BPLDGKMQSA-N 285.391 3.619 0 50 CHAA CCc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2C)on1 64985057 GRJLFQKRMOAUJM-HNNXBMFYSA-N 299.374 3.914 0 50 CHAA CCC(=O)Nc1ccccc1-c1nc(-c2cccs2)no1 22462851 ZNGZCEQOJVXUQV-UHFFFAOYSA-N 299.355 3.814 0 50 CHAA Fc1ccc2[nH]c3c(c2c1)CN(CCC(F)(F)F)CC3 67714503 BPZFQPHTTIIEIA-UHFFFAOYSA-N 286.272 3.618 0 50 CHAA O[C@@H]1CN(C2CCCC2)CC[C@H]1c1ccc2ccccc2c1 67895724 YVRBYOUKOGYEBL-VQTJNVASSA-N 295.426 3.933 0 50 CHAA COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2nccc2N1 2526578 HBCXWEXMERAVIT-PWSUYJOCSA-N 297.280 3.552 0 50 CHAA CCn1c(C)c(C)c2cc(C(=O)Nc3nccs3)ccc21 2762857 GSYRLZGMUDPCLD-UHFFFAOYSA-N 299.399 3.987 0 50 CHAA Clc1ccccc1/C=C/c1nc(-c2ccncc2)no1 4985925 WDAKNCFGKXBFOB-AATRIKPKSA-N 283.718 3.955 0 50 CHAA Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)c2ccc(F)cc2)cc1 5739363 BYKGNHGDMQKYEE-ZWKOTPCHSA-N 297.373 3.662 0 50 CHAA COc1ccccc1[C@@H](NCc1cccnc1)c1ccco1 151135910 IWGQLFKCBGUQNL-GOSISDBHSA-N 294.354 3.562 0 50 CHAA Clc1nc(NCc2ccoc2)c2ccsc2n1 236060252 BLLWQYRQTAVUEY-UHFFFAOYSA-N 265.725 3.550 0 50 CHAA C[C@@H](Nc1nnc(C2CCC2)o1)c1ccc(F)cc1 95391637 QESDNPCTMCVIOC-SECBINFHSA-N 261.300 3.649 0 50 CHAA CCc1cc(CN2CCc3cc(SC)ccc3C2)on1 244898940 ZEHARGBUSKTUSA-UHFFFAOYSA-N 288.416 3.517 0 50 CHAA CC(C)=CCC[C@H](C)CNC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 248247411 HPMFRUDRULMPMC-XIBILHACSA-N 291.479 3.898 0 50 CHAA CCn1ccnc1CN[C@H]1CC(C)(C)Oc2cc(C)ccc21 952977819 DARXXNIFOSEIJT-HNNXBMFYSA-N 299.418 3.603 0 50 CHAA C[C@@H](Sc1ccncc1)c1noc(-c2ccccc2)n1 194609142 OJRIEWYLJZDZKA-LLVKDONJSA-N 283.356 3.985 0 50 CHAA CCc1ccccc1OCC(=O)Nc1cccc(C)c1 131276 SISOEWKXTVSHRA-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1cccc(CCCN[C@H]2CCN(c3ccccc3)C2)c1 1506412276 BGWZNXMSGHTXQV-IBGZPJMESA-N 294.442 3.796 0 50 CHAA CC(C)[C@H]1CN(Cc2cccnc2)C[C@@H](c2ccccc2)O1 1529118295 JINFUJNFIORQHM-MOPGFXCFSA-N 296.414 3.680 0 50 CHAA CCc1cnc(C)nc1NCc1cc2ccccc2o1 1704311880 VODQNHBLPBYXEH-UHFFFAOYSA-N 267.332 3.706 0 50 CHAA CNCc1cccc(OCc2ccc(Cl)cc2)c1 5910030 KDCREKOPMHAQDB-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1 16580593 WAADGHIVSYCMRD-UHFFFAOYSA-N 258.321 3.533 0 50 CHAA COc1ccc2c(OCc3nc(C)cs3)ccnc2c1 121029095 WKIBUKHZEWFDDF-UHFFFAOYSA-N 286.356 3.587 0 50 CHAA C[C@H](c1ccco1)N(C)Cc1c(Cl)cccc1C(=O)O 652389240 HAOSKLAMEXYUKC-SNVBAGLBSA-N 293.750 3.824 0 50 CHAA C[C@@H](CCc1ccccc1)Nc1ccc2cn[nH]c2c1 16663342 IOZNILHTGCEYHT-ZDUSSCGKSA-N 265.360 3.996 0 50 CHAA O=C(Nc1ccc(F)cc1)c1ccc(F)cc1Cl 6726422 RQTFOFKVRDOXCP-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CC(C)(O)c1ccc(-c2c[nH]c3nccc-3c2)c(F)c1 1875362061 OPWVAMIMNRROQF-UHFFFAOYSA-N 270.307 3.548 0 50 CHAA COC(=O)Nc1ccc(N[C@@H](C)CCc2ccncc2)cc1 1775998425 DDURUWANXIPZPM-ZDUSSCGKSA-N 299.374 3.693 0 50 CHAA C=CC(=O)Nc1ncc([C@@H]2CCC[C@H](C)C2)s1 1775997708 QARIDEJJYWUVQH-VHSXEESVSA-N 250.367 3.561 0 50 CHAA Cc1nc(C)c(-c2ccc(-c3ccncc3)cn2)s1 2325854381 AYOHYBSVYCTYRN-UHFFFAOYSA-N 267.357 3.884 0 50 CHAA Cc1cccc(NC(=O)COc2ccc(Cl)cc2)c1 50494 OXMFOPQDSYFYQD-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA COc1ccc(NC(=O)COc2c(C)ccc(C)c2C)cc1 144551 ZALGZNVAOFPLNF-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA O=C(Nc1ccc(Br)cc1)N1CCCCCC1 238274 SSMJVNVYPIZFMF-UHFFFAOYSA-N 297.196 3.857 0 50 CHAA Fc1ccccc1CN1CCC(N2CCCCCC2)CC1 316685 PMWXHDWMZBAWFE-UHFFFAOYSA-N 290.426 3.666 0 50 CHAA O=C(COc1cccc2ccccc12)Nc1ccc(O)cc1 363326 FVXDLXGTKQPQIX-UHFFFAOYSA-N 293.322 3.563 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1 459638 ICXVBCGLTKXEEP-UHFFFAOYSA-N 297.354 3.929 0 50 CHAA O=C(O)c1cc(Cl)ccc1NC(=O)C1CCCCC1 4695640 NOBGCUVSPVJKIE-UHFFFAOYSA-N 281.739 3.557 0 50 CHAA CCS[C@H]1CCCCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 225422705 CFKFWHWSGPYGCP-VGWMRTNUSA-N 295.492 3.947 0 50 CHAA C1=CO[C@H](CN[C@@H](Cc2ccccn2)c2ccccc2)CC1 225585877 HCSYVPMFZHCBQS-OALUTQOASA-N 294.398 3.648 0 50 CHAA CSc1ccc2c(C)cc(N3CCSCC3)nc2c1 23634837 KBABLVIZMQNFGA-UHFFFAOYSA-N 290.457 3.818 0 50 CHAA Cc1noc(C)c1CN[C@H](C)CCc1c[nH]c2ccccc12 67774370 NLFVOIYUAXCMMZ-GFCCVEGCSA-N 297.402 3.884 0 50 CHAA CO[C@H](C)CN(C)Cc1ccc(Oc2ccccc2)o1 348839801 YDRRPOJURNWBCU-CYBMUJFWSA-N 275.348 3.539 0 50 CHAA O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1 57455 WYDUSKDSKCASEF-IBGZPJMESA-N 287.447 3.940 0 50 CHAA biogenic,world CCOc1ccc(C(=O)N2CCC[C@H](C)C2)cc1Cl 72441821 REIMEAJARCVHKX-NSHDSACASA-N 281.783 3.611 0 50 CHAA C[C@@H](c1ccc(-c2cnc3scnc3c2)cc1)N(C)C 426634355 WAOYEWZOFFJZJH-NSHDSACASA-N 283.400 3.981 0 50 CHAA CC(C)(C)c1nc2ncccn2c1-c1cccc2c1OCC2 426652811 DTXXDSWKBFVJPR-UHFFFAOYSA-N 293.370 3.629 0 50 CHAA COc1ccc(-c2ccc(CN3CCCC3)cn2)c(C)c1 97468662 AMGBAVVRVCEEAB-UHFFFAOYSA-N 282.387 3.661 0 50 CHAA Cc1cccc(CC(=O)N[C@H](c2cc(C)ccn2)C2CC2)c1 534637870 VVSPABCJPRONED-IBGZPJMESA-N 294.398 3.508 0 50 CHAA Cc1ccc(Cl)c(Cl)c1I 263624122 NPMLVYGEZWZGHI-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA Cc1ccccc1[C@H](NC(=O)CC1CCC1)c1ccncc1 299776018 NCCGFIWZPDAVJE-LJQANCHMSA-N 294.398 3.786 0 50 CHAA FC(F)(F)CCc1ccc(Br)cc1 66329422 YRFFLHLXMDGVFT-UHFFFAOYSA-N 253.061 3.944 0 50 CHAA in-vitro CCOC(=O)c1ccc(Br)c2ccccc12 82726299 OZDVHZHNLGGADD-UHFFFAOYSA-N 279.133 3.779 0 50 CHAA in-vitro CSCc1ccccc1NC(=O)c1nccn1C(C)C 1567423027 QYHZUEJKKVUMSO-UHFFFAOYSA-N 289.404 3.579 0 50 CHAA c1cc(-c2n[nH]cc2CNc2cnoc2C2CC2)cs1 573061574 MVGYMHUAEPDJMW-UHFFFAOYSA-N 286.360 3.616 0 50 CHAA COc1cccc(OC)c1-c1ccc(-c2nnc(C)o2)cc1 1239670905 DCLJWPNMFNGBLT-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA C[C@H](NC[C@@H](C)c1nccs1)c1nc(Cl)ccc1F 1614691972 PYJMJWKDWBZLPF-BDAKNGLRSA-N 299.802 3.785 0 50 CHAA Cc1ccc(SCc2nnc3n2CC(C)(C)CC3)cc1 1616038198 IVLMUUNTDPTZBY-UHFFFAOYSA-N 287.432 3.851 0 50 CHAA Cc1ccc(NC(=S)N2CCC[C@@H](C)C2)c(C)c1 542571 FCKYMCOFEBWRKN-GFCCVEGCSA-N 262.422 3.732 0 50 CHAA Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 5049927 SEMAYEWALRDZLS-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA C[C@@H](CC(=O)n1nnc2ccccc21)CC(C)(C)C 5721641 KPRYTQCTOGKYNY-NSHDSACASA-N 259.353 3.534 0 50 CHAA CCOc1cc(C(=O)O)ccc1OCc1ccccc1C 19806599 JOLGHIQGGKPXEC-UHFFFAOYSA-N 286.327 3.671 0 50 CHAA COc1ccc(-c2noc(-c3ccccc3C)n2)cc1OC 455258 CXSXJTCOBFVRQH-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA CCOc1ccccc1NC(=O)CCc1ccc(C)o1 2708050 FPMMPFCZBZTMOO-UHFFFAOYSA-N 273.332 3.558 0 50 CHAA Cc1cccc(OC(=O)c2ccc(Br)o2)c1C 2885404 KPTSXUNZWYSEFU-UHFFFAOYSA-N 295.132 3.878 0 50 CHAA CC1CCN(CCOCCSc2ccccc2)CC1 4869107 CHKIMSMFBLOQGT-UHFFFAOYSA-N 279.449 3.527 0 50 CHAA CCCOc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)cc1 6701396 IFLZVSATFMMUOE-ZIAGYGMSSA-N 275.392 3.879 0 50 CHAA O=C(c1cccn1C1CC1)N1CC[C@H]1c1ccc(F)cc1 1857688749 ZAZQLLJMEYJHGQ-HNNXBMFYSA-N 284.334 3.549 0 50 CHAA Cc1nc(CNc2ccccc2OCC(F)(F)F)[nH]c1C 585142202 RIPMJDIZRPKQHO-UHFFFAOYSA-N 299.296 3.580 0 50 CHAA O=C(Nc1ccc2ccccc2c1)C1CC2(CC2)C1 854130254 OMTFXKLQZGNSLL-UHFFFAOYSA-N 251.329 3.969 0 50 CHAA c1ccc([C@@H]2C[C@H]2c2ccc(NC[C@@H]3CCCO3)nc2)cc1 1875304630 PWQHGHMLESNHKF-BZSNNMDCSA-N 294.398 3.944 0 50 CHAA C[C@@H](CN=c1ccc2cccc(Cl)c2[nH]1)c1ccncc1 2325729292 MQLWFLRLCVOZJI-LBPRGKRZSA-N 297.789 3.921 0 50 CHAA O=C(NC1CCCC1)c1ccc(Cl)cc1Cl 101551 DZWHHCWYVZBASG-UHFFFAOYSA-N 258.148 3.666 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](O)c1ccccc1 201543 FNFNOFAZDJRUNB-CYBMUJFWSA-N 296.153 3.666 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2ccc(F)cc2)cc1 258442 SOSFQNJZRICZFF-UHFFFAOYSA-N 286.350 3.924 0 50 CHAA Cc1cc(OC(=O)c2ccco2)c2c(C)c(C)c(=O)oc2c1 317116 QHPUHNNDBGPUKV-UHFFFAOYSA-N 298.294 3.530 0 50 CHAA CC(C)=C[C@@H]1[C@@H](CNC(=O)C(Cl)(Cl)Cl)C1(C)C 1232544 WLPQSYBSMZJTEZ-RKDXNWHRSA-N 298.641 3.711 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(CC(=O)O)cc2)cc1C 6699799 JWBLDAJDPUCMSO-UHFFFAOYSA-N 298.342 3.575 0 50 CHAA Cc1ccsc1CN1CCN(c2ccc(F)cc2)CC1 55543106 AKMJUNFYHIMQOK-UHFFFAOYSA-N 290.407 3.518 0 50 CHAA CSc1ccc(CN(C)Cc2cc(C3CC3)n[nH]2)cc1 215054776 YTKAECNPYDFROC-UHFFFAOYSA-N 287.432 3.641 0 50 CHAA C[C@H](c1cnn(C)c1)n1cnc(-c2ccccc2)c1C1CC1 65406296 YPCSFGKTMCGLKF-CYBMUJFWSA-N 292.386 3.770 0 50 CHAA Ic1ccc2c(c1)C1C=CC2C=C1 71785738 SWIWDPKMCJOPAE-UHFFFAOYSA-N 280.108 3.598 0 50 CHAA CNc1nccnc1-c1ccc([C@@H](C)N2CCCCC2)cc1 216543471 KTRMFPHGRUFOGR-CQSZACIVSA-N 296.418 3.732 0 50 CHAA CC1(C)CCC[C@@]2(C)[C@@H]3CC(=O)O[C@]3(C)CC[C@H]12 42685596 IMKJGXCIJJXALX-NOXHYTERSA-N 250.382 3.935 0 50 CHAA endogenous,in-man Nc1cnc(Oc2cc(C(F)(F)F)ccc2Cl)cn1 40450010 CBVBIEIAAGMIKY-UHFFFAOYSA-N 289.644 3.523 0 50 CHAA CO[C@@H](C)c1ccc(-c2cc(C3CC3)ncn2)cc1 97766255 PUDLSGQKBHZTAT-NSHDSACASA-N 254.333 3.728 0 50 CHAA Cc1ccc([C@H](C)CCN2CC(c3cccnc3)C2)o1 97757843 NTRAPPXQAQLETD-CYBMUJFWSA-N 270.376 3.576 0 50 CHAA CN(C)C(=O)c1cccc(/C=C/C2CCCCC2)c1 96164034 XZVLZIOUHLSQII-VAWYXSNFSA-N 257.377 3.982 0 50 CHAA Cc1cc(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)no1 13329085 SIQJSKYQEXLNNM-GFCCVEGCSA-N 272.348 3.597 0 50 CHAA FC(F)(F)Oc1cc(Br)cc2cc[nH]c12 169725916 VPDJCWPXSUDLEC-UHFFFAOYSA-N 280.043 3.829 0 50 CHAA COc1ccc(C(=O)Nc2c(C)cccc2Cl)cc1 408055 YPIXGTLZLJUOKD-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCCCNC(=O)COc1ccc(-c2ccccc2)cc1 1800701 UMACWTUELVNHEP-UHFFFAOYSA-N 283.371 3.649 0 50 CHAA CC[C@@H](C)NC(=O)Nc1cc(Cl)ccc1Cl 6731567 CFLISSPNZDRJCD-SSDOTTSWSA-N 261.152 3.913 0 50 CHAA Cc1cccc(N2CCN(Cc3cccs3)CC2)c1C 55543071 MCZFMYCNQLVMDA-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA CC[C@H]1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1 8690493 DHJUDOCHINHUTQ-HNNXBMFYSA-N 290.432 3.851 0 50 CHAA O=C(CC1CCC2(CC1)CC2)Nc1ncc(C2CC2)cn1 2325814074 PSTAUEJVSWPUTB-UHFFFAOYSA-N 285.391 3.653 0 50 CHAA CC(C)(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 134492 UFJRBWSXFXJTHI-UHFFFAOYSA-N 274.385 3.926 0 50 CHAA O=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1 169953 WYJJMTQGJWFVPV-UHFFFAOYSA-N 257.676 3.961 0 50 CHAA O=S(=O)(NCCC1=CCCCC1)c1ccc(Cl)cc1 309245 NNPWYZRAEUUFGW-UHFFFAOYSA-N 299.823 3.509 0 50 CHAA CCCn1cnc2sc(-c3ccccc3)cc2c1=O 310021 ROLZQTKDILSVEX-UHFFFAOYSA-N 270.357 3.535 0 50 CHAA CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 395315 FHQLBWPPPIPNPD-UHFFFAOYSA-N 267.543 3.740 0 50 CHAA O=C(CCCc1ccccc1)Nc1ccc(F)cc1F 458277 OVLPGIJXKDUMNX-UHFFFAOYSA-N 275.298 3.926 0 50 CHAA Cc1cc(OC(=O)N2CCCCC2)cc(C)c1Cl 619486 IXXSSTXQEIUPPW-UHFFFAOYSA-N 267.756 3.942 0 50 CHAA Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)sc1C 2731576 TZBQIPGYDJKRMR-UHFFFAOYSA-N 289.444 3.919 0 50 CHAA CCNC(=O)N1c2ccc(C)cc2C(C)=CC1(C)C 2950862 RPHILSIIPGNHCS-UHFFFAOYSA-N 258.365 3.726 0 50 CHAA CC1(C)[C@H](c2nc3ccccc3[nH]2)CC[C@]1(C)C(=O)O 3613694 CBFUDFNIKRRVDP-MGPLVRAMSA-N 272.348 3.557 0 50 CHAA OCC[C@@H]1CCCCN1C1CCC(c2ccccc2)CC1 3683629 HCZSDGPQYGTUJG-XBMUEBEBSA-N 287.447 3.950 0 50 CHAA CC(=O)c1ccc(NC(=O)OCc2ccccc2)cc1 4870184 NOHXJNWKJRULHU-UHFFFAOYSA-N 269.300 3.638 0 50 CHAA Cc1c(Cl)cccc1NC(=O)Nc1ccccn1 6714272 ICKUXPACVFOPBI-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Nc1ccc(OC(F)F)cc1)NC1CCCCC1 6742647 BYVZQRGKHGPRIJ-UHFFFAOYSA-N 284.306 3.742 0 50 CHAA CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C 11636841 SXSYPLMOKQAPBC-KRWDZBQOSA-N 299.370 3.800 0 50 CHAA CN(Cc1nc(CCc2ccccc2)no1)C1CCCCC1 12057015 XVNXJSXFJJFMEA-UHFFFAOYSA-N 299.418 3.619 0 50 CHAA O=c1sc2ccccc2c2c1ncn2-c1ccccc1 13233982 NCBQVKBZFRGZSK-UHFFFAOYSA-N 278.336 3.600 0 50 CHAA Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12 41146369 UVYQNFKREYMXCO-UHFFFAOYSA-N 288.713 3.748 0 50 CHAA Cc1ccnc(C[C@H](C)N(C)Cc2sccc2C)c1 55325310 HEXMBZRJXBZWSD-AWEZNQCLSA-N 274.433 3.823 0 50 CHAA Cc1ccccc1N1CCN(Cc2sccc2C)CC1 55542872 DGCDSQJDYVSRBI-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA CSc1ccc(CN2CCN(c3ccccc3)CC2)cc1 55543452 XMMDLLKQHPINHM-UHFFFAOYSA-N 298.455 3.731 0 50 CHAA CC(C)c1noc([C@@H]2CCCN2Cc2ccccc2)n1 65286682 IQJGHGIPYCUJRP-AWEZNQCLSA-N 271.364 3.530 0 50 CHAA Cc1cc2cc(C(=O)N3CCC(F)(F)CC3)ccc2o1 91460031 ZCCDPTKOTZQLHI-UHFFFAOYSA-N 279.286 3.613 0 50 CHAA C1=C(OCc2ccccc2)CN(Cc2ccccc2)CC1 98213372 WKMTXDBUDKSLHT-UHFFFAOYSA-N 279.383 3.993 0 50 CHAA CC1CCN(Cc2cc(F)ccc2Br)CC1 230531812 XJVAPSKCLTXSIS-UHFFFAOYSA-N 286.188 3.820 0 50 CHAA CCc1ccc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1 239338596 KUKVSHBNCMBBDX-WOSRLPQWSA-N 259.393 3.804 0 50 CHAA CCCn1nc(C)c(NC(=O)[C@@H](C)c2ccc(C)cc2)c1C 1529184587 BGAGRDFLVNBLDN-ZDUSSCGKSA-N 299.418 3.961 0 50 CHAA COc1cc2c(cc1-c1nccn1C1(C3CC3)CC1)CCC2 1857671362 GSKRDUUJKRBCAN-UHFFFAOYSA-N 294.398 3.947 0 50 CHAA Cc1ccc(/C=C/C(=O)N2CCc3cnccc32)cc1Cl 2325732280 HNLQWELUJXMRDY-SNAWJCMRSA-N 298.773 3.646 0 50 CHAA Cn1c(N2CC[C@H]3CCC[C@@H]32)nc2cc(Cl)ccc21 2325826746 LJKVVQNZKBTODC-MFKMUULPSA-N 275.783 3.606 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C/C=C/c1ccccc1 59868 AYHSMADDXZUZBX-NJKRNUQASA-N 275.307 3.587 0 50 CHAA Cc1cccc(OCC(=O)Nc2c(C)cccc2C)c1 183330 HKDKBVXTKDIDPJ-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA biogenic CC[C@@H](c1ccccc1)c1nc(-c2ccncc2)no1 205829 FOFWPSUSYJYZBZ-AWEZNQCLSA-N 265.316 3.674 0 50 CHAA Cc1cc(C(C)(C)C)ccc1OCCn1ccnc1 312065 POGAZYBZFRTRDD-UHFFFAOYSA-N 258.365 3.568 0 50 CHAA CCC(=O)c1ccc(OCc2ccccc2)c(OC)c1 312407 IVIYWFORLJOGDS-UHFFFAOYSA-N 270.328 3.867 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2cccs2)cc1 371049 PLJJUDLAMVCUJQ-NSHDSACASA-N 259.374 3.802 0 50 CHAA O=C(Nc1cccc(N2CCCC2)c1)c1cccs1 381935 MXJSSBWIVHLFQW-UHFFFAOYSA-N 272.373 3.601 0 50 CHAA aggregator O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 430997 RLOWORWEDZZSDF-VUWKKMCJSA-N 275.307 3.696 0 50 CHAA Cc1cccc(C(C)C)c1-n1nnnc1-c1ccccc1 439229 GHLIFTSCRSQYIY-UHFFFAOYSA-N 278.359 3.761 0 50 CHAA O=C(/C=C/c1cccc(Cl)c1)NCc1ccc(F)cc1 473987 MEGNIMPGHRNPLW-RMKNXTFCSA-N 289.737 3.809 0 50 CHAA COc1ccc(-c2nn(-c3ccc(C)cc3)cc2C=O)cc1 732135 NWPXEYXFTLQUEC-UHFFFAOYSA-N 292.338 3.669 0 50 CHAA Cc1ccc(C)c(NC(=O)OCCOc2ccccc2)c1 1741865 ACDCGFBHRLPTMV-UHFFFAOYSA-N 285.343 3.931 0 50 CHAA CCCCc1ccc(NC(=O)c2c(C)noc2C)cc1 3533511 OYYUNBSVYKITOB-UHFFFAOYSA-N 272.348 3.886 0 50 CHAA C[C@H]1C(=O)CC[C@@]1(C(=O)Nc1ccccc1)c1ccccc1 5019385 XOTBIIFMNQEIGO-LIRRHRJNSA-N 293.366 3.562 0 50 CHAA CCc1ccc(C(=O)NCCCc2ccccc2)cc1 13327975 XMXDRIDFEIPPEY-UHFFFAOYSA-N 267.372 3.612 0 50 CHAA C[C@H]1CN(CCCCOc2ccc(Cl)cc2)C[C@@H](C)O1 16192980 LXEXTDQLQRFWCC-OKILXGFUSA-N 297.826 3.608 0 50 CHAA Cc1c(-c2nnc(-c3ccncc3)o2)oc2ccccc12 20725099 IENVRSUDAJCQCZ-UHFFFAOYSA-N 277.283 3.853 0 50 CHAA CCCCSC[C@@H](O)COc1ccc(Cl)cc1 23114799 OYELOLBVBSUJLB-LBPRGKRZSA-N 274.813 3.613 0 50 CHAA Cc1cc(N2C[C@H](C)O[C@@H](C)C2)nc2cc(Cl)ccc12 23634048 UFTLNSZNMDEGGD-RYUDHWBXSA-N 290.794 3.810 0 50 CHAA Nc1cccc(Sc2ccc(C(F)(F)F)cn2)c1 37668131 WGWPZKYOMMUAFC-UHFFFAOYSA-N 270.279 3.834 0 50 CHAA O=C(C1CC1)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 65429645 VDGDQSZAWLIWSK-LBPRGKRZSA-N 293.357 3.546 0 50 CHAA COC(C)(C)C[C@H](C)NCc1nc2cc(Cl)ccc2[nH]1 67712756 LCHDYXNUZRONQV-JTQLQIEISA-N 295.814 3.510 0 50 CHAA C[C@@H](c1ccc(-c2nccn2Cc2ccco2)cc1)N(C)C 67886056 HGOVIVDEWYLDGZ-AWEZNQCLSA-N 295.386 3.814 0 50 CHAA CC(C)(C)[C@H]1CCCC[C@H]1NC(=O)CC1(O)CCCCC1 170626693 MEZFDJMZUKNJDS-LSDHHAIUSA-N 295.467 3.793 0 50 CHAA CCC[C@]12[C@H]3C=C[C@@H](C3)[C@@]1([Si](C)(C)C)[C@H]2C(=O)O 229888069 HGJMQOCTHCQGOS-JQPXUNLUSA-N 264.441 3.772 0 50 CHAA CCCOc1ccc(CNC(=O)c2ccoc2C)c(C)c1 240744126 HUSWVIIAYNWUSH-UHFFFAOYSA-N 287.359 3.615 0 50 CHAA Cc1ccc2c(c1O)N(C)[C@H]1c3ccccc3C[C@@H]21 252494048 NJNRMBJEQZJGPR-GJZGRUSLSA-N 251.329 3.531 0 50 CHAA CC(C)(C)[C@@H]1CCCN(C(=O)c2cc(C(F)F)n[nH]2)CC1 299790246 AZZZKOCDKMVYNE-SNVBAGLBSA-N 299.365 3.636 0 50 CHAA Cc1nc([C@H](C)N(C)C(=O)c2cc(Cl)c[nH]2)c(C)s1 426382678 KDDOAXQODCZQOV-ZETCQYMHSA-N 297.811 3.575 0 50 CHAA Cc1c(C(=O)N(C/C=C/c2ccccc2)C2CC2)ccn1C 426598892 NKUQIFAKXXZUTI-RMKNXTFCSA-N 294.398 3.652 0 50 CHAA CCCC[C@H](NC(=O)c1occc1C)c1cccnc1 822830928 SCDLBGGTCJAWEL-AWEZNQCLSA-N 272.348 3.644 0 50 CHAA c1ccc(CNc2cncc(Sc3ccccn3)n2)cc1 1615627380 SHVMMLYAGWROPR-UHFFFAOYSA-N 294.383 3.635 0 50 CHAA COC1(c2noc(-c3ccc(Cl)c(O)c3)n2)CCCC1 1775999791 YITNCXWBJHTWCX-UHFFFAOYSA-N 294.738 3.511 0 50 CHAA CCOCCn1ccnc1-c1cccc(CC(F)(F)F)c1 1857702320 ITVUMPVTCHPHDN-UHFFFAOYSA-N 298.308 3.691 0 50 CHAA O=C(NCc1ccco1)c1cc(Cl)ccc1Cl 60729 VCKZBQBCFDULCS-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA FC(F)(F)c1cc(-c2cccs2)nc(N2CCCC2)n1 213272 ACXYGJQXBRBJAY-UHFFFAOYSA-N 299.321 3.824 0 50 CHAA Cc1cc(O)c(NC(=O)Cc2ccc(Cl)cc2)cc1C 330864 ZAJQWQBRZWQYPH-UHFFFAOYSA-N 289.762 3.844 0 50 CHAA COc1ccc(CNc2cccc(C)c2)cc1OC 395055 QAZKMKNCZOMZMA-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA Cc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1 528178 QKDJWXRATAXCLT-UHFFFAOYSA-N 298.396 3.890 0 50 CHAA O=c1ccc2ccc(OCc3ccc(F)cc3F)cc2o1 616244 YRKBFLJOUKKLKS-UHFFFAOYSA-N 288.249 3.650 0 50 CHAA biogenic O=C(Nc1ccc(F)c(Cl)c1)c1cc(C2CC2)on1 2465700 DVVPZECYMRYMRZ-UHFFFAOYSA-N 280.686 3.597 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@H](C)CCc1ccccc1 2499333 UXDWWQJZZSFTDA-JKSUJKDBSA-N 277.452 3.927 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)NC2CCCCCC2)c1 2654377 IYPIALVDICAYHV-AWEZNQCLSA-N 275.392 3.601 0 50 CHAA CCCCNCCOCCOc1cc(C(C)C)ccc1C 2974983 NNMWXKQNKSEQPU-UHFFFAOYSA-N 293.451 3.904 0 50 CHAA CC(C)(C)c1cccc(OCCCn2ccnc2)c1 4810574 RKNVSLMVFISJFT-UHFFFAOYSA-N 258.365 3.650 0 50 CHAA Cc1ccc2c(NC(=O)Cc3ccccc3)cccc2n1 4842115 BOHUGTAYVYMUCP-UHFFFAOYSA-N 276.339 3.724 0 50 CHAA CC1(C)COC(c2cccn2Cc2ccccc2Cl)=N1 4970682 YIBWLELGOOZDKF-UHFFFAOYSA-N 288.778 3.745 0 50 CHAA C[C@@H](c1ccc(Cl)cc1)N(C)Cc1ccncc1 130191238 SFNWMMOAYUGQHW-LBPRGKRZSA-N 260.768 3.928 0 50 CHAA Cc1c[nH]cc1C(=O)CCCCCC(=O)c1c[nH]cc1C 25757241 DBNQLPNMBBMFJQ-UHFFFAOYSA-N 286.375 3.976 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccsc1 72221681 DZOKOTBLPQRNGP-LLVKDONJSA-N 253.367 3.820 0 50 CHAA CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1 5524447 HLIYIGOVMSSKBC-UHFFFAOYSA-N 298.386 3.564 0 50 CHAA Cc1nc2cc(F)ccc2cc1C(=O)N1CCC[C@H](C)C1 198158893 NJTBFONKDWMKRV-NSHDSACASA-N 286.350 3.554 0 50 CHAA CC[C@H]1CC[C@@H](C)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1 585082442 UFLBOFVQWHMQMC-NEPJUHHUSA-N 288.366 3.958 0 50 CHAA CCNC(=S)Nc1ccccc1Oc1ccccc1 2910462 ZBNUSUXEFVBVQW-UHFFFAOYSA-N 272.373 3.785 0 50 CHAA CNC[C@H](C)CN1c2ccccc2CCc2ccccc21 5141535 FUEUKSCRQNPXKS-HNNXBMFYSA-N 280.415 3.779 0 50 CHAA in-vitro CC(=O)Nc1cccc(Oc2ccc(N)cc2Cl)c1 14630058 KPYUQZRQIWYDIK-UHFFFAOYSA-N 276.723 3.673 0 50 CHAA CCCn1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 4910691 RGYWMSGNNNCCKW-ZDUSSCGKSA-N 299.418 3.561 0 50 CHAA Fc1cc(-c2ccc3nncn3c2)ccc1C(F)(F)F 1241914264 IVAZIRMBRXDDRY-UHFFFAOYSA-N 281.212 3.554 0 50 CHAA Cc1coc(C(=O)O[C@@H](c2ccccc2)c2cccnc2)c1 1875359827 QSONDZUHANPPNF-KRWDZBQOSA-N 293.322 3.929 0 50 CHAA CCc1c[nH]c2ncc(-c3cncc([C@H]4CCCN4)c3)cc12 1875394067 TWNUYYMJQQYUBD-QGZVFWFLSA-N 292.386 3.612 0 50 CHAA OCCc1cc2cc(-c3ccncc3Cl)ccc2o1 2325855254 OVNAAQUGLJGEAL-UHFFFAOYSA-N 273.719 3.683 0 50 CHAA Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1 565 QVYRGXJJSLMXQH-GOSISDBHSA-N 269.388 3.663 0 50 CHAA biogenic,fda Cc1cc2c(cc1C)[C@H](c1ccsc1)CC(=O)N2 91738 AZOHVYIQQDEUMN-LBPRGKRZSA-N 257.358 3.839 0 50 CHAA Cc1cc(OCC(=O)Nc2ccc(F)cc2)ccc1Cl 128433 DZOMXGHZPRIMLU-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA O=C(CCN1CC[C@H](c2ccccc2)C1)c1ccccc1 177653 RYCCFHYTRHTQGU-SFHVURJKSA-N 279.383 3.749 0 50 CHAA Cc1cccc(C(=O)Nc2sc(C)c(C)c2C(=O)O)c1 227479 JCEZHNZBOGZOGH-UHFFFAOYSA-N 289.356 3.624 0 50 CHAA CCc1cccc(C)c1NC(=O)c1cc(OC)cc(OC)c1 288324 MQWSHNWMKFTXDY-UHFFFAOYSA-N 299.370 3.827 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)CCC1CCCCC1 310944 QISXXOZZHRGHEY-UHFFFAOYSA-N 288.391 3.944 0 50 CHAA COc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3occc32)cc1 353100 SVVNTIGIJRROQK-HNNXBMFYSA-N 299.370 3.732 0 50 CHAA O=C(Oc1ccccc1)c1ccc2ccccc2c1O 395504 QHDYIMWKSCJTIM-UHFFFAOYSA-N 264.280 3.765 0 50 CHAA biogenic,in-vitro COc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1 472122 OQPGKZAOQGTVPX-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA CCc1ccc(C(=O)COC(=O)c2ccccc2C)cc1 482469 QKHVOYOEFOPLGH-UHFFFAOYSA-N 282.339 3.597 0 50 CHAA Cc1ccc(C(=O)N2CCCCCC2)cc1Cl 858877 OPBWCAQDWDIUSY-UHFFFAOYSA-N 251.757 3.665 0 50 CHAA Cc1ccc(SCC(=O)NCc2ccc(F)cc2)cc1 1053265 ZEIXHTBGSLJRNG-UHFFFAOYSA-N 289.375 3.543 0 50 CHAA C[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2382862 MMSCIQKQJVBPIR-RXMQYKEDSA-N 258.161 3.778 0 50 CHAA in-vitro CC(=O)Oc1ccc(/C=C/c2ccc(OC(C)=O)cc2)cc1 2566126 PJNPBRIHJXMRDS-ONEGZZNKSA-N 296.322 3.708 0 50 CHAA O=C(O)CSC(c1ccccc1)c1ccccc1 2616117 HTHFEDOFDBZPRX-UHFFFAOYSA-N 258.342 3.594 0 50 CHAA in-vitro O=C(NCc1ccc(Cl)cc1Cl)c1ccco1 3603093 JMIKPUIXYKNWTM-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA O=C(O)c1cccc(Nc2nc(-c3ccncc3)cs2)c1 4116947 PCJVLRRVUNIMDV-UHFFFAOYSA-N 297.339 3.647 0 50 CHAA CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21 4117070 KHWYKLGSCKHCET-UHFFFAOYSA-N 294.354 3.908 0 50 CHAA COc1ccc(C(=O)Nc2cccc(SC)c2)cc1 4178252 FJGXTWXOYRBETR-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA COc1cc2c(cc1OC)CN([C@H]1CCC[C@H](C)C1)CC2 4989357 ZQIOKZDDGDLJOJ-BBRMVZONSA-N 289.419 3.641 0 50 CHAA CC(C)(C)c1nnc2sc(-c3cccc(Cl)c3)nn12 5015421 PUANNLHEIDPUJD-UHFFFAOYSA-N 292.795 3.804 0 50 CHAA CC[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1 6730913 KCFOOFWUSLHIHZ-MRXNPFEDSA-N 271.335 3.636 0 50 CHAA CCOc1ccc(C(=S)NC2CCCCC2)cc1OC 8682814 WKRGWEGPOPHHNF-UHFFFAOYSA-N 293.432 3.692 0 50 CHAA C[C@H](Oc1ccc2ccccc2c1)C(=O)NC(C)(C)C 12380544 SRVXUSCZKVPPIT-LBPRGKRZSA-N 271.360 3.522 0 50 CHAA COc1cccc(OCCCCCCn2ccnc2)c1 16662187 ANWNLILJVUFAAA-UHFFFAOYSA-N 274.364 3.531 0 50 CHAA CC(C)COc1ccc([N+](=O)[O-])c(Cl)c1Cl 36428690 BWKASKMMNDJCLA-UHFFFAOYSA-N 264.108 3.936 0 50 CHAA CC(=O)c1cccc(-c2ccc(Cn3ccnc3)cc2)c1 65531182 ONMNTHGWPABFPU-UHFFFAOYSA-N 276.339 3.801 0 50 CHAA CCOC(=O)N[C@H]1C[C@@H](c2ccccc2)Oc2ccccc21 71772939 REWRFWDUBCAGBP-RDJZCZTQSA-N 297.354 3.998 0 50 CHAA CCOC(=O)c1csc(-c2ccc(CC)cc2)n1 74937990 VZKQGDPMMDOKOS-UHFFFAOYSA-N 261.346 3.549 0 50 CHAA in-vitro O=C(Nc1ccccc1Br)[C@H]1C[C@H]2CC[C@H]1C2 101835086 QEYVKPIUSUXVTC-DCAQKATOSA-N 294.192 3.824 0 50 CHAA Fc1ccc(-c2nccc(CSc3ccccn3)n2)cc1 161836429 YFSDTILEXHNEDQ-UHFFFAOYSA-N 297.358 3.970 0 50 CHAA CCC1(C(=O)NCCc2c[nH]c3cccc(C)c23)CCC1 175989798 RLQSZEKMGFMFPP-UHFFFAOYSA-N 284.403 3.715 0 50 CHAA CO[C@@H]1CCC[C@@H]1OC(=O)[C@@H](C)CC1CCCCC1 230212535 NGHASNSBVBDLFC-CFVMTHIKSA-N 268.397 3.704 0 50 CHAA Cc1ccc(SCCCN(C)C[C@H]2CCCOC2)cc1 244659669 HGVAYXOUYFFBBI-MRXNPFEDSA-N 293.476 3.836 0 50 CHAA COc1ccccc1-c1noc([C@H](C)N[C@H]2C=CCCC2)n1 253431119 TZYTXXYUILMGCZ-STQMWFEESA-N 299.374 3.505 0 50 CHAA Cc1cc([C@H]2CCCN2C(=O)C2CCCCCC2)on1 334164388 ADCLNAAAKOKRPI-CQSZACIVSA-N 276.380 3.617 0 50 CHAA Fc1ccc([C@H]2CC[C@H](Nc3ccccn3)C2)cc1 480574922 HJJXEEPCWQRQHM-ZFWWWQNUSA-N 256.324 3.969 0 50 CHAA C[C@@H](NC(=O)Cc1cccc(F)c1F)C1=CCCCC1 827851042 PZLKIJFJIRKNAJ-LLVKDONJSA-N 279.330 3.512 0 50 CHAA COc1ccc2cc(-c3cccc4c3CCO4)ccc2n1 1875341715 DUWRIZYMXTURMT-UHFFFAOYSA-N 277.323 3.845 0 50 CHAA COc1c(C)cc(-c2ccc(CN(C)C)cc2CO)cc1C 2356159191 QBYWBJZVGISOCF-UHFFFAOYSA-N 299.414 3.533 0 50 CHAA Cc1ccc(-c2noc(CN3[C@@H](C)CCC[C@@H]3C)n2)cc1 203400 CQUMGLVPEKJJSI-KBPBESRZSA-N 285.391 3.808 0 50 CHAA aggregator c1ccc(CC2=NN[C@@H](c3ccccc3)S2)cc1 432648 QXXRXVPASDTWJT-OAHLLOKOSA-N 254.358 3.578 0 50 CHAA CSc1ccccc1NC(=O)COc1ccccc1C 479846 OBYDVAPFPGBXFJ-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA O=C(NCc1ccco1)Nc1cccc(C(F)(F)F)c1 2163850 NEHFPYHHLZKHFK-UHFFFAOYSA-N 284.237 3.620 0 50 CHAA O=C(O)c1cc(-c2ccccc2O)nc2ccc(Cl)cc12 2521449 SJXXHJMCMCZBBF-UHFFFAOYSA-N 299.713 3.959 0 50 CHAA CC(=O)c1c(Nc2ccc(Cl)cc2)oc(C)cc1=O 2581673 GTELLIKJHQWWHV-UHFFFAOYSA-N 277.707 3.548 0 50 CHAA Cc1cccc(NC(=O)Cc2ccccc2F)c1C 3482227 LBTGFFCQNXAPOA-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCc1ccccc1NC(=O)CCc1ccc(OC)cc1 3557619 NOTFFVPUIHTECB-UHFFFAOYSA-N 283.371 3.829 0 50 CHAA CC(C)(C)Sc1cnccc1NC(=O)C(C)(C)C 4352661 KIMOHBIXACBJIP-UHFFFAOYSA-N 266.410 3.957 0 50 CHAA CC1(C)CC(=O)c2c(Nc3ccccc3)noc2C1 4973725 PZIFALCVANAXPH-UHFFFAOYSA-N 256.305 3.573 0 50 CHAA Cc1ccccc1CC(=O)N[C@H]1CCCc2ccccc21 6698274 JKLNTRDQGJOBRS-SFHVURJKSA-N 279.383 3.731 0 50 CHAA Brc1ccccc1-c1nc2ncccc2o1 6701366 GTBSDMNPGRPYHH-UHFFFAOYSA-N 275.105 3.652 0 50 CHAA COc1cccc(NC(=O)NCc2ccc(Cl)cc2)c1 6726317 ZFLDLNKLSKRZGS-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA COCCCN[C@H](C)CC[C@H](C)Oc1ccccc1C 22064864 JKGRVROLTFTBSL-CVEARBPZSA-N 279.424 3.557 0 50 CHAA CCOc1ccccc1CN(CC)C(=O)c1occc1C 55326277 RQZFLSZZPVWGJX-UHFFFAOYSA-N 287.359 3.649 0 50 CHAA CC(C)O[P@]1(=O)CCC[P@@](=O)(OC(C)C)C1 22016542 SAGBJQGVGFVEAC-HZPDHXFCSA-N 268.230 3.754 0 50 CHAA Cc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)c[nH]1 65488676 IKUBSQQMHHUEJX-ZDUSSCGKSA-N 269.392 3.932 0 50 CHAA Cc1ccc(-c2nc3ccc(Cl)cc3n2O)cc1 1389374 USLCKHLOMLWCAY-UHFFFAOYSA-N 258.708 3.902 0 50 CHAA Cc1cc([C@@H](C)NC(=O)c2c(C)n[nH]c2C(C)C)c(C)o1 122761130 UNJCTNAVAAASLP-SNVBAGLBSA-N 289.379 3.542 0 50 CHAA C[C@H]1CCN(C(=O)Nc2cccnc2)CC12CCCCC2 360398400 XCFSCJHXGHIDSU-AWEZNQCLSA-N 287.407 3.906 0 50 CHAA CCC(CC)(C(=O)O)C(O)(c1ccccc1)c1ccccc1 71771678 NBLBMPGTZBOGLC-UHFFFAOYSA-N 298.382 3.814 0 50 CHAA CC(C)Cc1nnc2sc([C@H](C)c3ccccc3)nn12 71774794 BLVBIEGDZINZHR-LLVKDONJSA-N 286.404 3.536 0 50 CHAA C[C@@H]1CCC[C@@H](C)N(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 240668557 HNKLYJHMPJWWDI-RBGFHDKUSA-N 263.425 3.850 0 50 CHAA Cc1cc(C)n(CCN2CCCCC[C@H]2c2ccco2)n1 265661126 XFRDATIBNSXGPE-INIZCTEOSA-N 287.407 3.710 0 50 CHAA Cc1cnc(CN(C)C[C@@]2(c3ccccc3)CC2(C)C)cn1 670469574 LPZRSXSQLBIUOC-LJQANCHMSA-N 295.430 3.585 0 50 CHAA CC[C@@H](O)CN[C@H](C)c1ccc(Cl)c2ccccc12 185387347 JRVOEZGGZRJSHF-VXGBXAGGSA-N 277.795 3.915 0 50 CHAA Cc1cccc(Cl)c1-c1nccn1CCC(C)(C)O 1857677519 GHGOYWBOQABRKC-UHFFFAOYSA-N 278.783 3.673 0 50 CHAA CC(C)(C)c1nnc(-c2cccc(Br)c2)o1 16124170 PJHHEWRHJXZUJR-UHFFFAOYSA-N 281.153 3.797 0 50 CHAA in-vitro FC(F)(F)c1ccccc1CN1CCO[C@H]2CCCC[C@@H]21 613449564 YPILMXYEDQMIRS-GJZGRUSLSA-N 299.336 3.849 0 50 CHAA CC(C)c1ccccc1O[C@H](C)C(=O)N1CCCCC1 20495105 BGJIEFRMVDYYRK-CQSZACIVSA-N 275.392 3.590 0 50 CHAA c1cc(-c2ccc(OCc3cscn3)cc2)ccn1 2325855894 SUZFFVYPCXHNGA-UHFFFAOYSA-N 268.341 3.784 0 50 CHAA O=C(Oc1cccc2cccnc12)c1ccccc1F 97722 AARLUPJXIMXZGP-UHFFFAOYSA-N 267.259 3.593 0 50 CHAA CC(=O)c1sc2nc(-c3ccccc3)cn2c1C 151893 JWKVDHGCRFTUBH-UHFFFAOYSA-N 256.330 3.574 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2cccs2)cc1C 370805 PFLJDSVIHIJCCE-GFCCVEGCSA-N 259.374 3.856 0 50 CHAA CCCN(CCC)C(=O)c1cc(Cl)ccc1OC 443942 HJIFKWVQAFQVCJ-UHFFFAOYSA-N 269.772 3.611 0 50 CHAA CCOc1ccccc1NC(=S)N1C[C@@H](C)C[C@H](C)C1 611915 JQVAZOXMFSCXTA-STQMWFEESA-N 292.448 3.760 0 50 CHAA O=c1c(-c2ccccc2)cnc2sc3ccccc3n12 4520113 BUDCXMFYJCYQCN-UHFFFAOYSA-N 278.336 3.576 0 50 CHAA CC(C)Sc1nnc(NC(=O)Nc2ccccc2)s1 4851545 WETDZYHXWWUEND-UHFFFAOYSA-N 294.405 3.683 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(F)cc1F 6741371 QGPQLXNHPQBKJJ-NXEZZACHSA-N 268.307 3.760 0 50 CHAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCNC1 19803926 XGDJSNQOOWTBDO-HNNXBMFYSA-N 281.355 3.661 0 50 CHAA Cc1cnn(Cc2nc(-c3sccc3C)oc2C)c1 67674664 SQVQIUNWBXJRSE-UHFFFAOYSA-N 273.361 3.573 0 50 CHAA Cc1cccc(N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c1C 106881242 PZYRYYNHJILIOC-GBESFXJTSA-N 296.458 3.638 0 50 CHAA Cc1cc(C(=O)CBr)c(Cl)cc1Cl 165388495 RZTKANSMJFBVFV-UHFFFAOYSA-N 281.964 3.879 0 50 CHAA Cc1cc2c(cc1NC(=O)N(C)C1CCCCC1)OCO2 183766792 NGZROCXLNFGVOF-UHFFFAOYSA-N 290.363 3.520 0 50 CHAA CCOC(=O)Cc1ccc(OC(F)F)c(Cl)c1Cl 263625361 ZFIZQEZXPIWLFX-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Cc1ccc(F)cc1-c1c[nH]c(C(=O)N2CCCCC2)c1 426737312 AUEZHPBUKIHGSZ-UHFFFAOYSA-N 286.350 3.755 0 50 CHAA Cc1ccoc1C(=O)N[C@H](CC(C)C)c1cccnc1 534642146 PCMPYZRJLBMDRV-CQSZACIVSA-N 272.348 3.500 0 50 CHAA Cc1cccc([C@H](NC(=O)CC2CCCC2)C2CC2)n1 584903739 SFQQJSIVUQFTDG-QGZVFWFLSA-N 272.392 3.538 0 50 CHAA CC(C)CCNC(=N)NCc1ccc2sccc2c1 849084321 KKTIAJGBPDINJP-UHFFFAOYSA-N 275.421 3.561 0 50 CHAA CC(C)(C)[Si](C)(C)n1ccc2c(C=O)c(F)cnc21 1772572563 IQEZIMMFZPAXQM-UHFFFAOYSA-N 278.403 3.841 0 50 CHAA CCc1c(C(=O)Nc2cnn(CC(C)C)c2)csc1C 2325779467 HBCWSLIKXWRALC-UHFFFAOYSA-N 291.420 3.724 0 50 CHAA CCc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1 454919 VFUVNVZYYPPJGY-UHFFFAOYSA-N 298.411 3.684 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2Cl)cc1 4541696 RCQMCSRFEXHYPC-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1 4806454 MNXIDNVUZOCFJA-MRXNPFEDSA-N 271.335 3.577 0 50 CHAA CCn1cnc2cc(NC(=O)C3CCCCC3)ccc21 6678318 QADAALMCIQFAQY-UHFFFAOYSA-N 271.364 3.575 0 50 CHAA CCCc1nc(C)cc(-c2cccc(C(C)=O)c2)n1 67654800 RJQRYKIHTXMHDK-UHFFFAOYSA-N 254.333 3.607 0 50 CHAA CC[C@H]1CN(c2cc(C)nc3ccccc23)CC[C@@]1(C)O 67841286 PTFNHGPEVSUAMV-KBXCAEBGSA-N 284.403 3.531 0 50 CHAA O=C(NOCc1ccc(F)cc1)Nc1ccccc1Cl 170594785 UDIKDQHMKXJQSB-UHFFFAOYSA-N 294.713 3.732 0 50 CHAA CC(C)Oc1cccc([C@@]2(C)CCN(C)C[C@@H]2C)c1 214483418 MBZFTKIQJBBOSB-YOEHRIQHSA-N 261.409 3.703 0 50 CHAA CCC[C@@H]1CCc2nc3ccccc3c(C(=O)O)c2C1 19832184 CLBUQJSOXXZGEM-LLVKDONJSA-N 269.344 3.838 0 50 CHAA CCCc1ncc(-c2cc(Cl)ccc2OC)[nH]1 426673958 ARUJYDGCSSOAJD-UHFFFAOYSA-N 250.729 3.691 0 50 CHAA C[C@@H]1CC[C@H]2[C@H](C1)c1sc(=O)[nH]c1SC2(C)C 239378392 OQJMAILQCVBBBU-VGMNWLOBSA-N 269.435 3.841 0 50 CHAA COC(=O)Cc1cccc(-c2ccc(C)c(F)c2)c1 97757029 SJHAYIBRDQYMQX-UHFFFAOYSA-N 258.292 3.517 0 50 CHAA Cc1cc(C)c(NC(=O)[C@@H]2OCC[C@@H]2C(C)C)c(C)c1 288200178 SQFDWFKHWCHCIA-GDBMZVCRSA-N 275.392 3.611 0 50 CHAA Cc1nccn1Cc1ccccc1NC(=O)c1ccsc1 828209906 LRBQSMHPMOHKMP-UHFFFAOYSA-N 297.383 3.554 0 50 CHAA Cc1cccc([C@@H]2CCCN(Cc3nnc(C)s3)C2)c1 670452169 NJIZMJGDHTUUKR-OAHLLOKOSA-N 287.432 3.535 0 50 CHAA C[C@@H](Nc1cnn(CC(F)F)c1)c1ncc(C(C)(C)C)o1 186310575 NLGFRAFAEHWIOO-SECBINFHSA-N 298.337 3.607 0 50 CHAA CC(C)(C)c1noc([C@@H]2CCO[C@H](c3ccccc3)O2)n1 585133900 ZHLLSWAGMIXFAU-JSGCOSHPSA-N 288.347 3.544 0 50 CHAA c1nc(CN2CC[C@@H](C3CCCCC3)C2)cs1 215152550 PNFLAYFBGYWSDM-CYBMUJFWSA-N 250.411 3.545 0 50 CHAA Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1 5730182 HGKUOYYHCHOYOJ-UHFFFAOYSA-N 270.259 3.613 0 50 CHAA Cc1c/c(=N\c2cccc(C(=O)O)c2)c2cccc(C)c2[nH]1 19912101 LRNZTGOCCMNPAA-UHFFFAOYSA-N 292.338 3.715 0 50 CHAA C[C@H](NC(=O)/C=C/c1cccs1)c1ccccc1 442343 JGDSXRANTYGUBA-VMPCVLLUSA-N 257.358 3.639 0 50 CHAA O=C1C[C@H](c2ccc(-c3ccc(Cl)cc3F)cc2)CN1 1875246899 GQXMOKADJFDZIT-LBPRGKRZSA-N 289.737 3.750 0 50 CHAA Cc1cc(-c2cccc(CC(=O)O)c2)ccc1Cl 1857738246 YQUWRCNNCMZGOJ-UHFFFAOYSA-N 260.720 3.943 0 50 CHAA O=C(NCC1CCCC1)c1csnc1-c1ccccc1 2325824945 WSVJDLXSESQPAN-UHFFFAOYSA-N 286.400 3.730 0 50 CHAA O=C(Nc1cccc(F)c1)Nc1ccc(Cl)cn1 447903 RQXHYLZMNKPIDI-UHFFFAOYSA-N 265.675 3.518 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)Cc2ccccc2)cc1 451320 NCFPAWRTIGXQAL-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(C)ccc1OC 580013 DFINAYSXPKMADS-INIZCTEOSA-N 299.370 3.800 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)Cc1cccs1 1056138 ZTWNQISGNXMLBH-UHFFFAOYSA-N 271.385 3.578 0 50 CHAA Cc1cccc(C2=NNC(=O)[C@@H](c3ccc(Cl)cc3)C2)c1 1397705 DYNYOPQNLHUZKT-OAHLLOKOSA-N 298.773 3.656 0 50 CHAA Cc1ccc2[nH]/c(=N\C(=O)Nc3ccccc3)sc2c1 1514326 XZDBPQJEWAFHAW-UHFFFAOYSA-N 283.356 3.671 0 50 CHAA CCCCCCc1nnc(NC(=O)CCCC)s1 2493503 ZXOZXGVKMKGPMJ-UHFFFAOYSA-N 269.414 3.790 0 50 CHAA Cc1ccc(NC(=O)CCN(C)Cc2ccccc2)cc1C 2760765 GLXIBYDGQLWXHF-UHFFFAOYSA-N 296.414 3.764 0 50 CHAA O=C(CCc1cccc(F)c1)Nc1ccccc1F 4541930 OFGHPOGPVQMAGF-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA COc1cccc(-c2noc(Cc3ccc(C)cc3)n2)c1 4857123 MEQQLRGOXJPHKM-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA O=C(N[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 5489058 PYRJVJALTKFQSV-CYBMUJFWSA-N 279.261 3.720 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccc(F)c(Cl)c1 8075451 JVKLLVGXRLSMQL-UHFFFAOYSA-N 282.702 3.590 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 9230776 NQNICKCXNJKXLZ-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA COc1ccc(NC(=O)c2csc(C)c2C)cc1OC 13326328 NOVZPUNVZVXKDK-UHFFFAOYSA-N 291.372 3.634 0 50 CHAA CC(C)C1=NO[C@H](c2nc([C@@H](C)c3ccccc3)no2)C1 20911024 MPJYGMSIEBQEGI-FZMZJTMJSA-N 285.347 3.695 0 50 CHAA Fc1ccc(CC2CCN([C@H]3CCSC3)CC2)cc1 32578279 KZAKJDHIZFROIR-INIZCTEOSA-N 279.424 3.586 0 50 CHAA C[C@@H]1CCC(=O)N1Cc1cc(F)c(Cl)cc1Cl 95511006 LMPJJTURMLGIPZ-SSDOTTSWSA-N 276.138 3.643 0 50 CHAA CC[C@@H](O)c1ccc(-c2ccc(-n3cccn3)cc2)cc1 96151678 UJNKPJSSABUOPV-GOSISDBHSA-N 278.355 3.983 0 50 CHAA COc1cccc([C@@H]2CCN2Cc2ccnc(C(C)C)n2)c1 215436924 YMIDCMWSIDDWOF-KRWDZBQOSA-N 297.402 3.556 0 50 CHAA Cn1ccc2cc(CN3CCOc4ccccc4C3)ccc21 670458236 RGPBKZSNUWIBKX-UHFFFAOYSA-N 292.382 3.573 0 50 CHAA c1cn([C@@H]2CCOC2)c(-c2ccc(OC3CCCC3)cc2)n1 1857737058 VJPGAUBMVWOYHB-OAHLLOKOSA-N 298.386 3.833 0 50 CHAA Cc1nc(-c2ccccc2)c(NC(=O)CCC(C)C)n1C 1875244549 NNAGPBLGTKLHAT-UHFFFAOYSA-N 285.391 3.770 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1C 44485 OXISMDGTTXJCJA-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 47657 JFEVWGHZNOPIHV-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA Cc1ccc(C)c(NC(=O)COc2ccccc2Cl)c1 94301 PXPWMANCWWWFHC-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1ccc(NC(=O)c2ccc(OC(=O)C(C)C)cc2)cc1 132033 VVIINTNYLWECTP-UHFFFAOYSA-N 297.354 3.809 0 50 CHAA COCc1nc2ccccc2n1Cc1ccccc1C 194281 NJZYEGJDMLYEAY-UHFFFAOYSA-N 266.344 3.539 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(Cl)cc1 236286 XOTNYOJIVJPGHS-GHMZBOCLSA-N 251.757 3.743 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1cccnc1 395488 RIWVXKVJVGFBEC-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1 408588 IGZXTELSEJRHQD-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA Cc1sc2ncnc(NCc3ccccc3)c2c1C 2496175 PLTUYNPFGXPAAT-UHFFFAOYSA-N 269.373 3.920 0 50 CHAA Cc1ccc(SCCOc2cccc(C=O)c2)cc1 2874626 HVBRSPYAJPDECP-UHFFFAOYSA-N 272.369 3.979 0 50 CHAA Cn1c(/C=C\c2ccccc2Cl)nc2ccccc2c1=O 4724656 GVYDHBQRMAGYQA-KHPPLWFESA-N 296.757 3.757 0 50 CHAA O[C@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1 4985766 BVMWOQVHTUDLJW-LBPRGKRZSA-N 291.778 3.557 0 50 CHAA CC[C@@H](O)c1nc2ccccc2n1CCOc1ccccc1 6745790 BHQUDLZNUBMPCQ-QGZVFWFLSA-N 296.370 3.559 0 50 CHAA CCc1cn[nH]c1[C@H]1CCCN(C[C@H](C)c2ccccc2)C1 104341620 ZBJDYUPPOBSMOV-YJBOKZPZSA-N 297.446 3.955 0 50 CHAA COc1ccc(-c2ccc3ccccc3n2)c(OC)c1OC 67741589 LDUHNBCVQXBSNQ-UHFFFAOYSA-N 295.338 3.928 0 50 CHAA Fc1cccc(-c2nccn2CCCc2ccncc2)c1F 71714738 VIOXEGWCEUQWDK-UHFFFAOYSA-N 299.324 3.856 0 50 CHAA COc1ccc(C)cc1C[S@](=O)CCc1cccs1 170610912 WGWVTRUCVXOQHK-LJQANCHMSA-N 294.441 3.557 0 50 CHAA COc1ccccc1-c1nc2c(C)nn([C@H](C)C3CC3)c2[nH]1 48385459 VHMUAUVKPUREKN-LLVKDONJSA-N 296.374 3.714 0 50 CHAA Fc1cc(Cl)ccc1-c1noc(C2CCC2)n1 340734906 HSYZMWYEYZKFIO-UHFFFAOYSA-N 252.676 3.797 0 50 CHAA CC(=O)c1ccc(OC(F)F)c(Cl)c1Cl 263622822 BEZIBNRIUHXHLQ-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CCCc1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1 299786766 NKASRRDWBAOSPB-XHSDSOJGSA-N 297.402 3.715 0 50 CHAA Fc1c(Cl)cc(I)cc1Cl 63361003 UCQPKKMSAOKIEA-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@H]1Cc1ccc(O)cc1 1475777305 RFTRQNIFYHIYKX-AWEZNQCLSA-N 291.391 3.724 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(O)c(Cl)c2)c(C)n1 192235012 ALAMSCSMVJZXOI-UHFFFAOYSA-N 291.738 3.701 0 50 CHAA CC[C@H](Nc1cc(C2CC2)ncn1)c1cccs1 91526896 ZWPVPRVNXJWQJO-NSHDSACASA-N 259.378 3.979 0 50 CHAA Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1F 13325817 FICVNFMGUIBYNU-UHFFFAOYSA-N 287.212 3.998 0 50 CHAA COc1cccc(NC(=O)c2scc3c2CCCC3)c1 92879 VWMLQRSEOAEOCH-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA Cc1ccc(C)c(N2CCN([C@@H]3CC[C@H](C)C3)CC2)c1 16662627 IWSJNYGMEDQMRG-WMLDXEAASA-N 272.436 3.614 0 50 CHAA C[C@H](NCCCn1ccnc1)c1cccc2ccsc12 2325744470 NMFPRFWZMUAAKD-ZDUSSCGKSA-N 285.416 3.839 0 50 CHAA Cc1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)n1 202302 QLYAYLLNMYASPE-UHFFFAOYSA-N 299.355 3.668 0 50 CHAA COc1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3occc32)cc1 353103 SVVNTIGIJRROQK-OAHLLOKOSA-N 299.370 3.732 0 50 CHAA COc1ccc2nc(NC(=O)CC(C)(C)C)sc2c1 455808 OBTMSOMYHRJPNE-UHFFFAOYSA-N 278.377 3.680 0 50 CHAA COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1 520945 XRGWZIGGCNSFRY-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA endogenous,in-man O=C(Nc1cnccn1)c1sc2ccccc2c1Cl 1052039 CFFUGJZWSCOWID-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Cc1ccccc1OCCCCCCn1ccnc1 2842687 YTFPDRGUEYRDFO-UHFFFAOYSA-N 258.365 3.831 0 50 CHAA O=C(NCCSc1ccccc1)c1cccc(Cl)c1 2978694 MFCFVUUNFALNLF-UHFFFAOYSA-N 291.803 3.862 0 50 CHAA Clc1ccc(CNCc2cccnc2)c(Cl)c1 4687268 GACLOGVSUIRUNK-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA O=C(CCC1CCCCC1)Nc1ccc(C(=O)O)cc1 4913520 KXYDMJSJRZKFMC-UHFFFAOYSA-N 275.348 3.684 0 50 CHAA CCCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1 6729674 OKLRUVMYSUXKOK-UHFFFAOYSA-N 295.382 3.674 0 50 CHAA CC[C@H](c1ccc(OC)cc1)N(C)C(=O)c1ccoc1C 67676463 RAVMSKCAGSOIBU-MRXNPFEDSA-N 287.359 3.820 0 50 CHAA O=C(c1ccoc1)N1CCCC[C@H]1CCc1cccs1 77535089 OETLGBLVOOZHSY-AWEZNQCLSA-N 289.400 3.969 0 50 CHAA O=C(c1cc(-c2ccco2)on1)N1CCC[C@H]1c1ccco1 21525356 VQADVBCRXOXCTM-LBPRGKRZSA-N 298.298 3.505 0 50 CHAA CCS[C@H]1CCCCN(C(=O)N[C@H]2CC[C@H](C)CC2)C1 252516959 YKXCLUMMLJQHLU-KKUMJFAQSA-N 298.496 3.882 0 50 CHAA Cc1nc(C(F)(F)F)nc(-c2ccnc3[nH]ccc23)c1C 72174550 QHKLNLITEWSEAA-UHFFFAOYSA-N 292.264 3.656 0 50 CHAA COc1ccc2c(c1)CCN[C@@H]2Cc1c[nH]c2ccccc12 71772028 SDWUNMAJTAEURG-LJQANCHMSA-N 292.382 3.606 0 50 CHAA CO[C@@H]1CCN(Cc2ccc(-c3ccccc3)s2)C1 214995439 MQWKRASGGZCVSL-CQSZACIVSA-N 273.401 3.636 0 50 CHAA C[C@@H](NC(=O)N(C)Cc1ccc(Cl)s1)C(C)(F)F 455252881 DCHPHHGATATXAQ-SSDOTTSWSA-N 296.770 3.587 0 50 CHAA CC(=O)c1cc(C)cc2c1N(C(C)=O)C(C)(C)C[C@@H]2C 334161181 VUVNQMARBMFUMH-NSHDSACASA-N 273.376 3.836 0 50 CHAA CN(CCSc1ccccc1)Cc1cc(C2CC2)on1 244735106 NTBRHVPHKVWRMR-UHFFFAOYSA-N 288.416 3.776 0 50 CHAA CN(Cc1cccc(O)c1)C(=O)c1cc2ccccc2s1 617078929 QHAKAFQSGZXAEU-UHFFFAOYSA-N 297.379 3.879 0 50 CHAA C/C=C(\C)CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 584904430 XQVHUDAFCAUCJH-WOLLLPJESA-N 276.468 3.682 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)NC1CCCCC1 409022 IJSQZAHVOVLYRG-AWEZNQCLSA-N 274.408 3.640 0 50 CHAA Cc1sc2[nH]c(S[C@H]3C=CCCC3)nc(=O)c2c1C 5093152 VGBGJTVOTGMWJU-JTQLQIEISA-N 292.429 3.802 0 50 CHAA O=C(Nc1nc2c(s1)CCCCC2)C1CCCC1 12343590 YUZDBLQUANAFRX-UHFFFAOYSA-N 264.394 3.541 0 50 CHAA CC(C)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21 12706459 MUPNKNIFCPFHOW-OAHLLOKOSA-N 267.376 3.519 0 50 CHAA CC(C)Oc1cccc(CNC(=O)c2ccccc2F)c1 13673604 YNVWINAAWZMJIS-UHFFFAOYSA-N 287.334 3.543 0 50 CHAA Cc1ccc(CNC(=O)N2CCC[C@@H]2c2ccco2)cc1 15837996 VTHZHBZLWDOTNF-OAHLLOKOSA-N 284.359 3.635 0 50 CHAA c1csc(Cn2ncc3[nH]c(C4CCCC4)nc32)c1 19939780 KVVXPUJLOFFXNE-UHFFFAOYSA-N 272.377 3.527 0 50 CHAA CCOC(=O)C1CCN(C/C=C(\C)CCC=C(C)C)CC1 2119388 VYMFWBCQOMPKKK-CXUHLZMHSA-N 293.451 3.954 0 50 CHAA biogenic C[C@@H](CCc1ccccc1)NC(=O)/C=C/c1ccccc1 452955 AFUKHYIYQMQJHN-IYOXOMEYSA-N 279.383 3.837 0 50 CHAA Cc1ccc(/C=C/C(=O)NCc2cccs2)c(C)c1 2534654 JLJNSMHAAKJHQC-BQYQJAHWSA-N 271.385 3.695 0 50 CHAA Cc1n[nH]c(C)c1CNCc1cc(Cl)ccc1Cl 718366037 YWQVVFGLAGQZHT-UHFFFAOYSA-N 284.190 3.623 0 50 CHAA C[C@H](Sc1nnc(N)s1)c1ccccc1Cl 105464 SHPPWRBIXFGFBY-LURJTMIESA-N 271.798 3.627 0 50 CHAA Nc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 244804 RNCCCLVDZHMPAW-UHFFFAOYSA-N 286.338 3.646 0 50 CHAA Cc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1 293918 UQWIMUDTSOPCAD-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA O=C(OCc1ccc(Cl)cc1)c1cccs1 477767 UWHVVRBFKDEOAN-UHFFFAOYSA-N 252.722 3.759 0 50 CHAA CC1(C)C[C@H]([C@@H](CC(=O)O)Cc2ccccc2)CCO1 519656 YKPUDDGWRMLKKI-HUUCEWRRSA-N 276.376 3.525 0 50 CHAA biogenic,in-vitro CCCCN(CCCC)C(=O)c1ccc(OC)cc1 2736822 WGPLHXDDNOKVTQ-UHFFFAOYSA-N 263.381 3.738 0 50 CHAA CC[C@@H]1CCCCN1C(=O)CSCc1ccc(F)cc1 6703820 RJNQUPPCDBGEIR-OAHLLOKOSA-N 295.423 3.850 0 50 CHAA COc1ccc(NC(=O)NCCC2=CCCCC2)cc1 6726922 VQMCKJHXTJPYRP-UHFFFAOYSA-N 274.364 3.707 0 50 CHAA C[C@@H]1CCC[C@H]2CCCN(CC(=O)Nc3ccccc3)[C@H]21 229649323 RQMKDTOHBAISKM-VKJFTORMSA-N 286.419 3.526 0 50 CHAA CCN(C(=O)c1ccoc1)c1ccc(Cl)cc1F 241401088 NBBZPBOMLAZGSF-UHFFFAOYSA-N 267.687 3.739 0 50 CHAA CCN(Cc1ccc2cc(O)ccc2c1)C1CCOCC1 216320354 CAYSDTLUCCSFLJ-UHFFFAOYSA-N 285.387 3.546 0 50 CHAA Cc1ccc(C[C@H](NCCCc2cn[nH]c2C)C(C)C)cc1 133096020 JFNXHCUSHWHESG-IBGZPJMESA-N 299.462 3.816 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 246936347 BXOPIUFYQJHKJO-RBJBARPLSA-N 295.304 3.936 0 50 CHAA CCc1cnc(=S)n(-c2cccc(Cl)c2)c1O 254567768 ZDXZMEGWHMUHFI-UHFFFAOYSA-N 266.753 3.523 0 50 CHAA Cc1cc(-c2ccccn2)ccc1OC[C@H]1C[N@@]1CC(C)C 1875384360 GEDNFYGQIWJKCS-DYESRHJHSA-N 296.414 3.776 0 50 CHAA CC(C)(C)c1nc2ccccn2c1-c1ccncc1 952973815 ASFUAFMSUVSDHR-UHFFFAOYSA-N 251.333 3.694 0 50 CHAA CC[C@@H]1C=CCN1Cc1c(Cl)ccc(O)c1Cl 952964282 MOHKSLFDJCIEMQ-SECBINFHSA-N 272.175 3.849 0 50 CHAA CC[C@H]1C=CCN1C(=O)c1cccc2c3c([nH]c12)CCCC3 952973001 XDUFROIQSCDYTH-ZDUSSCGKSA-N 294.398 3.837 0 50 CHAA O=C(Nc1cccc(C2CCCCC2)c1)C1CCNCC1 638469557 XUMXMAJYNNDPBA-UHFFFAOYSA-N 286.419 3.672 0 50 CHAA CCC[C@@H](CC1CCCC1)C(=O)NCc1cscn1 113040270 PNIAHNLVBBRHJX-ZDUSSCGKSA-N 280.437 3.756 0 50 CHAA CC[C@@]12C[C@@H]1CN(Cc1c(C)nn(-c3ccccc3)c1C)C2 1800412143 VARLIXCVDQUNCV-APWZRJJASA-N 295.430 3.721 0 50 CHAA COc1ccc([C@H](O)c2ccc(Br)cc2)cc1 12404958 ILXXSHMWZINGOT-CQSZACIVSA-N 293.160 3.539 0 50 CHAA in-vitro Cc1[nH]c2ccc(CN[C@@H](C)Cc3cccnc3)cc2c1C 12431335 AVMKMXYQDMMCFE-ZDUSSCGKSA-N 293.414 3.901 0 50 CHAA COc1cccc(C(=O)Nc2c(C)cccc2C)c1OC 13326559 NLMMUSNXQGZYHE-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Clc1ccc(OCCCCCCN2CCOCC2)cc1 19335901 JEZCZRKUVWVREI-UHFFFAOYSA-N 297.826 3.611 0 50 CHAA O=C1C/C(=C\c2ccc(C(F)(F)F)cc2)N2CCC1CC2 1396003 JGGLRWMAQWNGKP-NTEUORMPSA-N 295.304 3.731 0 50 CHAA c1cnc2ccc(-c3nccn3C[C@@H]3CCCCO3)cc2c1 1857687360 UAVHUUCJJWJNFV-INIZCTEOSA-N 293.370 3.667 0 50 CHAA Cc1nc2c(s1)CCC[C@H]2NCc1ccsc1 1857722579 YWWUHDSIOWXPBM-LLVKDONJSA-N 264.419 3.680 0 50 CHAA CCN1c2cc(NC(C)=O)ccc2[C@@H](C)CC1(C)C 173623 SXPXTTKGVYQPAM-NSHDSACASA-N 260.381 3.757 0 50 CHAA CC[C@H](C(=O)Nc1nc(C)cs1)c1ccccc1 303334 KTGBVMQPWPDEPZ-LBPRGKRZSA-N 260.362 3.584 0 50 CHAA CCOc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 331253 MWUFKXMBFZEJPC-UHFFFAOYSA-N 284.290 3.941 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1ccccc1C 435599 MIZBJBJUSBCNBP-VAWYXSNFSA-N 267.328 3.656 0 50 CHAA COc1cc(NC(=O)c2ccccc2C)ccc1Cl 463934 PLTCTMUPHWVZOP-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCCCc1nc2ccccc2c(=O)n1-c1ccccc1 2180530 DEQVZRCHRSLCOR-UHFFFAOYSA-N 278.355 3.728 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)NC2CCCCCCC2)c1 2879788 DNSDZBPTBNNDGE-OAHLLOKOSA-N 289.419 3.991 0 50 CHAA Cc1noc2nc(-c3ccco3)cc(C(F)(F)F)c12 4541888 OVVSGYMJHSVBIM-UHFFFAOYSA-N 268.194 3.810 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1ccccc1C(=O)O 4542519 GIKOGWWQLRWZLB-UHFFFAOYSA-N 297.354 3.762 0 50 CHAA CCOc1ccc(C(=O)N[C@H](C)c2cccc(OC)c2)cc1 6726601 LUNSSPBIWONDTA-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA CCN(CC)c1ccc(NC(=O)OC(C)(C)C)cc1 7365901 JDSAJKACKWVLBD-UHFFFAOYSA-N 264.369 3.880 0 50 CHAA CCOc1cccc(CN(Cc2ccccn2)C2CC2)c1 55284291 RJWLBFHXEIHTES-UHFFFAOYSA-N 282.387 3.645 0 50 CHAA CC(C)Oc1ccc(Nc2ccnc(Cl)n2)cc1 51849185 FNXUCKVUHGRJFB-UHFFFAOYSA-N 263.728 3.661 0 50 CHAA Cc1cccc(N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)c1C 106881240 PZYRYYNHJILIOC-FHWLQOOXSA-N 296.458 3.638 0 50 CHAA Cc1c(C)c(C)c(CSc2nnc(N)s2)c(C)c1C 153681 WJFVAXOOPCPTPI-UHFFFAOYSA-N 293.461 3.955 0 50 CHAA CC(=O)C(Cc1cccc(F)c1)Cc1cccc(F)c1 1392904 VCOMQVGHINMKPE-UHFFFAOYSA-N 274.310 3.955 0 50 CHAA CCc1onc2cc(C(=O)c3ccccc3)ccc12 4006197 HDSJSPBXGNJVSV-UHFFFAOYSA-N 251.285 3.621 0 50 CHAA CCC(=O)N[C@@H](c1ccccc1)c1cccc(C)c1 72115589 FBGZVOZSQXTKFX-KRWDZBQOSA-N 253.345 3.611 0 50 CHAA COc1cccc([C@@H]2CCCCN2C(=O)c2cc[nH]c2C)c1 426368316 NLXNQJWTCFSDAT-KRWDZBQOSA-N 298.386 3.699 0 50 CHAA O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21)C12CC3CC(CC(C3)C1)C2 244691012 JAZKDACWVNPJNO-QSGGIVGVSA-N 299.458 3.611 0 50 CHAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253537540 NVKAWKQGWWIWPM-NLCYNHTDSA-N 290.447 3.959 0 50 CHAA CSc1cc(Br)ccc1OC(F)F 263622962 CLLUVUSVLZDPQQ-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA CCCc1nc(N2CC[C@H](c3cccc(Cl)c3)C2)no1 823023329 KQBNVXBAPPZDMY-LBPRGKRZSA-N 291.782 3.669 0 50 CHAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1ccn(C)c1C 952970034 RFVKTEVWKJNVTD-QGZVFWFLSA-N 299.418 3.732 0 50 CHAA CCC(C)(C)OC[C@@H](O)CN1C(C)(C)CCCC1(C)C 8844703 VCCYUYTYCVNCQE-AWEZNQCLSA-N 285.472 3.596 0 50 CHAA Cc1cccc(C2(Nc3nc(C)cc(C)n3)CC2)c1 1704336929 MTGLBUDZMSYCJK-UHFFFAOYSA-N 253.349 3.503 0 50 CHAA N#C[C@H]1C=Cc2ccccc2N1C(=O)/C=C/c1ccccc1 7879 LEQAQLPUUAHOIR-JIIJFUIFSA-N 286.334 3.652 0 50 CHAA Oc1ccc(-c2c[nH]c3nccc-3c2)cc1OC(F)(F)F 1772706116 QMMOJEAAMVGYSE-UHFFFAOYSA-N 294.232 3.786 0 50 CHAA CC(C)c1noc(C2CCN([C@@H]3CCC(C)(C)C3)CC2)n1 1857711045 YGCHKFWUSCJYKT-CQSZACIVSA-N 291.439 3.951 0 50 CHAA Cc1nc2ccc(F)cc2c(O)c1CN1CCC[C@@H](C)C1 8717118 QNCSYIWJDHAUIC-LLVKDONJSA-N 288.366 3.620 0 50 CHAA CSc1ccccc1C(=O)Nc1cccc(C(C)=O)c1 3323237 LCTMGXSAZYEIOL-UHFFFAOYSA-N 285.368 3.863 0 50 CHAA Cc1ccc(C(C)C)c(Oc2nnnn2-c2ccccc2)c1 1062123 HSFLFTOBIAVHCT-UHFFFAOYSA-N 294.358 3.886 0 50 CHAA CCn1cc(C(=O)Nc2c(C)cccc2C(C)C)c(C)n1 1002212 ZDKPIZMJOHHDAM-UHFFFAOYSA-N 285.391 3.896 0 50 CHAA Cc1nccn1Cc1ccc(-c2ccc3nccn3c2)cc1 2325869124 ZLZSGOYMJBGJGL-UHFFFAOYSA-N 288.354 3.555 0 50 CHAA O=C1NC(=O)/C(=C/c2ccc(C3CCCC3)cc2)S1 874928777 SIQZXXKUQBXRHD-LCYFTJDESA-N 273.357 3.668 0 50 CHAA Fc1cccc(-c2nnc3ccc4ccccc4n23)c1 78559 QGICLQPXYITYKU-UHFFFAOYSA-N 263.275 3.689 0 50 CHAA O=C(O)[C@H]1CC=CC[C@H]1c1cccc2ccccc12 758971 WLIGHINCHMOBJZ-HOTGVXAUSA-N 252.313 3.974 0 50 CHAA CCCN(CCC)C(=O)c1c(-c2ccccc2)noc1C 859729 BLABLZCAZKXYBD-UHFFFAOYSA-N 286.375 3.912 0 50 CHAA Cc1cc(C)c(OCCOCCNC(C)(C)C)c(Cl)c1 2981129 HKVRMNSZGPPIMR-UHFFFAOYSA-N 299.842 3.740 0 50 CHAA CC(C)(C)N(Cc1ccccc1)C(=O)COc1ccccc1 4865673 FINKXVQZQGMCLX-UHFFFAOYSA-N 297.398 3.893 0 50 CHAA Cc1cc(OCCCN2CCCC2)cc(C)c1Cl 4997425 YVZBNBMDEMBLIA-UHFFFAOYSA-N 267.800 3.822 0 50 CHAA CCn1ccc(C(=O)Nc2ccccc2-c2ccccc2)n1 6698846 BMBZPRNNGCHSSC-UHFFFAOYSA-N 291.354 3.822 0 50 CHAA Cc1cccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 101708664 UQOHXOZETQDWMQ-RZLSGREXSA-N 257.377 3.550 0 50 CHAA COc1ccccc1NC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101977905 KSASYBXWKGARSH-XUXIUFHCSA-N 288.391 3.641 0 50 CHAA FCCn1ccc(-c2cccc(-c3cccnc3)c2)n1 20586603 FPXRCDAFEFNVNB-UHFFFAOYSA-N 267.307 3.582 0 50 CHAA Cc1cc(NC(=O)N2C[C@H]3CCCC[C@@H]3C2)cnc1Cl 119529635 PIXPMXGOVQHSNR-VXGBXAGGSA-N 293.798 3.697 0 50 CHAA CCc1nccn1Cc1nc(-c2ccc(C)s2)oc1C 67515029 PAMFXAAYVZDAES-UHFFFAOYSA-N 287.388 3.827 0 50 CHAA Cc1ccc(NC(=O)CC(=O)Nc2cc(C)ccc2C)cc1 65365744 LAVBGBQLVDVOOE-UHFFFAOYSA-N 296.370 3.579 0 50 CHAA O=C1NCCCC[C@@H]1c1cccc(OCc2ccccc2)c1 39341957 LINAMJDHAYLHGQ-GOSISDBHSA-N 295.382 3.649 0 50 CHAA CN(Cc1cccc2ncccc12)C(=O)[C@H]1CC=CCC1 77301659 YXZKNLFTAZYFLK-AWEZNQCLSA-N 280.371 3.550 0 50 CHAA CCC[C@H]1CCCN1C(=O)Nc1cc(OC)ccc1OC 96138558 RMGAOFNFEAFZAJ-LBPRGKRZSA-N 292.379 3.500 0 50 CHAA C[C@@H](c1ccc(-c2nc(C3CCCC3)n[nH]2)cc1)N(C)C 96151448 LLIRQLJXMZRWTH-LBPRGKRZSA-N 284.407 3.752 0 50 CHAA CC(C)C[C@@H](C(=O)Nc1cc(Cl)ccn1)n1cccc1 888104791 NAHPQAXQNMSKJE-ZDUSSCGKSA-N 291.782 3.762 0 50 CHAA Cc1nc(C(F)(F)F)sc1NC(=O)OC(C)(C)C 1772715673 MIWUAQIGAJJVPS-UHFFFAOYSA-N 282.287 3.817 0 50 CHAA Cc1cccc(-n2nc(C)nc2[C@H]2C[C@@H]2c2ccccc2)n1 1565525751 ISVUNCPCLFLWOC-CVEARBPZSA-N 290.370 3.550 0 50 CHAA CC(=O)c1ccc(-c2cnc3cc(F)ccc3c2)nc1 1875251537 RWCADTZFULEHIR-UHFFFAOYSA-N 266.275 3.639 0 50 CHAA Cc1ccc(N[C@H]2CCN(c3ccc(C)cc3)C2=O)cc1 5587985 KISMJAIHYZLILI-KRWDZBQOSA-N 280.371 3.521 0 50 CHAA CC1CCN(C(=O)c2csc(C(C)C)c2)CC1 16604061 ZCAHXROUONVQEV-UHFFFAOYSA-N 251.395 3.744 0 50 CHAA Cc1cc(C)cc(CNC[C@H](CO)Cc2ccccc2C)c1 2325708157 CZNBQQMHVBFOGV-LJQANCHMSA-N 297.442 3.553 0 50 CHAA CCOC(=O)n1c(=S)oc2ccc(Cl)cc21 50023 DYRIAHRPJIXQOA-UHFFFAOYSA-N 257.698 3.622 0 50 CHAA FC(F)(F)c1cccc(NCn2nnc3ccccc32)c1 139125 MWNMXFODLHSTMI-UHFFFAOYSA-N 292.264 3.520 0 50 CHAA CCOC(=O)CC(=O)c1cc(Cl)c(Cl)cc1Cl 283323 WBFVKSWUTMVPDF-UHFFFAOYSA-N 295.549 3.783 0 50 CHAA Cc1ccc(CNC(=O)CCC2CCCCC2)cc1 311035 PNGASXWDEWXBSD-UHFFFAOYSA-N 259.393 3.972 0 50 CHAA Cc1c(C=O)c2ccccc2n1CCOc1ccccc1 331578 LXNOIWGACXKKNF-UHFFFAOYSA-N 279.339 3.841 0 50 CHAA Cc1ccc(SCC(=O)Nc2ccccc2F)cc1 453643 BSQNAEWMYZWULB-UHFFFAOYSA-N 275.348 3.865 0 50 CHAA Cc1ccnc(NC(=S)Nc2ccc(F)c(Cl)c2)c1 609689 NUBJJTVTTSFDPR-UHFFFAOYSA-N 295.770 3.991 0 50 CHAA C[C@H]1CCc2c(C(=O)Nc3ccccn3)csc2C1 1053508 CLCUHNYIWZKCJD-JTQLQIEISA-N 272.373 3.520 0 50 CHAA O=C(CCCc1ccccc1)NCCCc1ccccc1 2882574 WUZZSLUYXRRNLS-UHFFFAOYSA-N 281.399 3.758 0 50 CHAA CC(=C\C(=O)O)/C(=C\C[C@H](C)CCCC(C)C)C(=O)O 2899142 AFAUEBFIKITXQG-UDXCTOHFSA-N 282.380 3.881 0 50 CHAA CCCCNCCOCCOc1ccc2ccccc2c1 2981031 GWKVAWQMGFSDTP-UHFFFAOYSA-N 287.403 3.625 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 3830641 FMGSKLZLMKYGDP-HRVGUFCPSA-N 288.431 3.879 0 50 CHAA endogenous,in-man C[C@@H](CN1CCN(c2ccccc2)CC1)c1ccccc1 4980576 QLFDXJUIELKWRJ-KRWDZBQOSA-N 280.415 3.612 0 50 CHAA CC[C@H](C)c1ccc([C@H](CC)NC(=O)[C@@H]2CCCO2)cc1 6698296 JLUUSXYQFJQHRS-JQFCIGGWSA-N 289.419 3.946 0 50 CHAA COc1cccc([C@@H](C)NC(=O)Nc2ccc(C)cc2)c1 6699253 MCOKWMPVGCZAGH-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA CCCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1 6701784 VBLZAMGDWCTDAH-UHFFFAOYSA-N 290.370 3.913 0 50 CHAA CCOc1ccccc1C(=O)N[C@@H](C)c1ccc(OC)cc1 6727033 REOFRWLOXGDPET-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA COc1cccc([C@H](C)NC(=O)c2ccc(Cl)s2)c1 6741786 QHZXHWXJOCCNRV-VIFPVBQESA-N 295.791 3.901 0 50 CHAA CCOc1cccc(C(=O)N[C@H](C)c2cccc(OC)c2)c1 6742553 IZLJPYQUEXZOKR-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@@H](C)Cc1cc(C)ccn1 55307933 NZDKTQXHLOSPPK-SFKKXYGYSA-N 284.403 3.949 0 50 CHAA CCN(CC)CCNc1cc(C)c2ccc(Cl)cc2n1 23634028 ATMPRLLMBNICEP-UHFFFAOYSA-N 291.826 3.950 0 50 CHAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1Cc1cccc(O)c1 328591743 DKKSVZVVGGQGJS-CLCXKQKWSA-N 297.398 3.743 0 50 CHAA CC(C)[C@@H](C(=O)Nc1cnccn1)c1cccc(Cl)c1 126270158 OLEMSGHIRQUQCZ-CQSZACIVSA-N 289.766 3.508 0 50 CHAA CCCCCC[S@](=O)c1cccc2cccnc12 71765986 ZRDKLSHNENHVFR-GOSISDBHSA-N 261.390 3.923 0 50 CHAA C[C@H]1C[C@@H](C(=O)N2CC(CC(F)F)C2)CC(C)(C)C1 335499332 FUIFGWDEPVCPKP-CMPLNLGQSA-N 273.367 3.562 0 50 CHAA CCC[C@H](NC(=O)CC[C@H]1CC[C@H](C)O1)c1ccccc1 175001415 SUYFUXMTPQJNAR-UAGQMJEPSA-N 289.419 3.992 0 50 CHAA CC[C@@H]1C=CCN1C(=O)c1cccc2cc(C)oc12 97156118 FXUVOYPYNKFYMK-CYBMUJFWSA-N 255.317 3.532 0 50 CHAA Cc1ccc(-c2cc(F)cc(OCC(C)C)c2)nn1 97370559 IEYKXCJYDFNZRH-UHFFFAOYSA-N 260.312 3.626 0 50 CHAA Cc1nc(CN2C[C@@H](c3ccc(F)cc3)C[C@H]2C)oc1C 247916431 MOXMIWMXQQWZPD-ABAIWWIYSA-N 288.366 3.809 0 50 CHAA Cc1nc(C(C)C)sc1CNC(=O)[C@H]1CC=CCC1 299788129 QFNWJCPIEBOERA-LBPRGKRZSA-N 278.421 3.547 0 50 CHAA C[C@@H](NC(=O)Nc1ccc2c(cnn2C)c1)C1=CCCCC1 299789454 XSBJSTCJQRBWJI-GFCCVEGCSA-N 298.390 3.584 0 50 CHAA CC(C)CC[C@H](c1ccccc1)N(C)C(=O)c1ccnn1C 952964509 MCNYTBZHQOTPGI-MRXNPFEDSA-N 299.418 3.670 0 50 CHAA CC(C)N(C(=O)[C@H]1CCCc2c(O)cccc21)C1CCC1 190481130 RYHWLBKBBFGMJS-INIZCTEOSA-N 287.403 3.602 0 50 CHAA Cc1ccnc(NCc2ccc(OCC3CC3)cc2)c1 191515931 TYODVIKGPKWOGL-UHFFFAOYSA-N 268.360 3.791 0 50 CHAA Cc1cc(NC(=O)N2CC3(CCCCC3)C2)cnc1Cl 760935723 HIKPUPYVMDSZDA-UHFFFAOYSA-N 293.798 3.841 0 50 CHAA CCCC(=O)Nc1c(C)cc(Br)cc1C 397820 WTVFJMRDZFMORV-UHFFFAOYSA-N 270.170 3.805 0 50 CHAA CSc1cccc(NC(=O)N2CCCC[C@H]2C)c1 400409 HWDOUOJKKLQTBE-LLVKDONJSA-N 264.394 3.815 0 50 CHAA CC(C)N1CCC[C@@H]1CNc1ccc2ccccc2n1 1506397097 NAFASLKJHDZEOT-OAHLLOKOSA-N 269.392 3.520 0 50 CHAA Cc1nc(NC(=S)Nc2ccccc2)sc1C 13523256 IWPMIALPBTYRGF-UHFFFAOYSA-N 263.391 3.569 0 50 CHAA O=C(c1ccco1)N1CCC[C@@H](CCc2ccccc2)C1 14963190 YWUFFOKGFMTBOY-INIZCTEOSA-N 283.371 3.765 0 50 CHAA C[C@H]1CCC[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19637436 ZQDARDVOOYNGKW-YRCFHQPNSA-N 298.474 3.896 0 50 CHAA O=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1O 16946439 ZKURLFOIYAYXJQ-UHFFFAOYSA-N 266.218 3.891 0 50 CHAA in-vitro CC(C)[C@@H]1CCC[C@H]1NC(=O)c1nc(C(C)(C)C)co1 1875356451 LAYXKFWQZDSTBG-NWDGAFQWSA-N 278.396 3.527 0 50 CHAA CC(C)C(=O)O[C@H](c1nc2ccccc2o1)C(F)(F)F 916652730 FNXSGACNZQGSEC-SNVBAGLBSA-N 287.237 3.630 0 50 CHAA COc1cc2c(cc1OC)C(SC)=NC1(CCCC1)C2 104117 BRBRPRUPAFZBRK-UHFFFAOYSA-N 291.416 3.682 0 50 CHAA Cc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1 182738 JAWJYPSOUVXIGQ-QGZVFWFLSA-N 262.356 3.711 0 50 CHAA CCOC(=O)c1ccc(NC(=O)CC2CCCCC2)cc1 316866 MQBAYDRDGKMVKJ-UHFFFAOYSA-N 289.375 3.772 0 50 CHAA CCOc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 450710 VKIBYPGLACINNB-UHFFFAOYSA-N 283.327 3.540 0 50 CHAA COc1cccc(NC(=O)c2ccc(C)cc2C)c1 557897 CRLUWNXXHAUTDV-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 1579740 GNGHRCOJLDAFAW-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA CCCc1cc2c(cc1COC(=O)c1ccccc1)OCO2 1696588 GZQBYKVTYHHEPW-UHFFFAOYSA-N 298.338 3.725 0 50 CHAA CC(C)OCCCNC(=O)c1ccc(C(C)(C)C)cc1 2855859 RQLXQGQZRNUKOM-UHFFFAOYSA-N 277.408 3.529 0 50 CHAA CCN(CC)CC(=O)OCC[C@H](C)CCCC(C)C 4845907 UENUTVVQUAQTGI-OAHLLOKOSA-N 271.445 3.724 0 50 CHAA CCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 6728921 YDSSZAGVBFOAJP-ZDUSSCGKSA-N 296.370 3.526 0 50 CHAA C[C@@H](NC(=O)Nc1cccc2ccccc12)[C@H]1CCCO1 6731747 AECSJCCSYOZRGK-MLGOLLRUSA-N 284.359 3.529 0 50 CHAA C[C@H](c1cccc(-c2ncnc3[nH]ccc23)c1)N1CCCC1 65506755 JNVBZYJGZDTSGP-CYBMUJFWSA-N 292.386 3.782 0 50 CHAA CCOCCC(=O)Nc1nc(-c2ccc(C)s2)cs1 78473054 FIAMXBQTOKOVMX-UHFFFAOYSA-N 296.417 3.545 0 50 CHAA CCCCCc1ccc(NC(=O)NC[C@@H]2CCOC2)cc1 43551801 VGAPFSLZUHQXKR-HNNXBMFYSA-N 290.407 3.577 0 50 CHAA C[C@H](c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCCC1 426722693 TYYCDPAFLNSTBK-GFCCVEGCSA-N 282.391 3.506 0 50 CHAA O=C(c1ccc(F)cc1)C(F)(F)Oc1ccccc1 261494884 PSINIXGMPYVLEF-UHFFFAOYSA-N 266.218 3.680 0 50 CHAA CCC(CC)n1ncc(C)c1NC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 1565515658 GQODUNGCXWSQLE-GUTXKFCHSA-N 287.407 3.703 0 50 CHAA C[C@@H]1CCCC[C@H]1C(=O)NCCc1cccc(Cl)c1 1348593356 XZZMWXGXYWTYTL-IUODEOHRSA-N 279.811 3.825 0 50 CHAA Cc1ncsc1-c1nc(-c2ccc3[nH]ccc3c2)no1 170595436 HJNISMMNTCCMQR-UHFFFAOYSA-N 282.328 3.650 0 50 CHAA CCCC[C@@H]1CN(Cc2cccc(C)n2)C[C@H](C2CC2)O1 1529101283 BOKYKCOWFNTJHI-QZTJIDSGSA-N 288.435 3.560 0 50 CHAA CN(C)CC/C=C1/c2ccccc2COc2ccccc21 1148 ODQWQRRAPPTVAG-BOPFTXTBSA-N 279.383 3.962 0 50 CHAA fda O=C(O)CC1(c2ccccc2)CCC(F)(F)CC1 1772718294 QTKLRXBIYRSBNX-UHFFFAOYSA-N 254.276 3.608 0 50 CHAA Cc1c([C@@H](C)NC2CCCC2)cnn1-c1cccc(F)c1 12303388 QBJWULMNAQZJBN-GFCCVEGCSA-N 287.382 3.913 0 50 CHAA COC(=O)[C@@](C)(Cc1ccccc1)[Si](C)(C)C 169831382 QRHKQRAOKLHQNQ-CQSZACIVSA-N 250.414 3.501 0 50 CHAA CCOc1ccc(/C=C/C(=O)Nc2ccccc2F)cc1 459121 CTTRLJQSOFHNNQ-FMIVXFBMSA-N 285.318 3.876 0 50 CHAA COc1cccnc1-c1ccc2sc(C)nc2c1 1243935942 QCIBOECOIVYDPV-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA Cc1nccn1-c1cncc(-c2ccc(OC3CC3)cc2)c1 2325854651 OIUMHYVFHWLUMP-UHFFFAOYSA-N 291.354 3.784 0 50 CHAA c1cnc(SCCc2ccc3occc3c2)cn1 2325854738 RYYHQBBAQPXQKP-UHFFFAOYSA-N 256.330 3.558 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc(Cl)c1 363679 XZZZLTIUMXTGAR-NSHDSACASA-N 275.735 3.746 0 50 CHAA CCc1cccc(NC(=O)Oc2ccc(C(=O)OC)cc2)c1 397648 UMKMQOKWZWCPDD-UHFFFAOYSA-N 299.326 3.647 0 50 CHAA COc1cccc(C(=O)OCc2nc3ccccc3s2)c1 1057330 ZIWCZUKOUBZADW-UHFFFAOYSA-N 299.351 3.662 0 50 CHAA Cc1ccc(SCc2nc(-c3ccncc3)no2)cc1 2866799 RBXIYNQUDBEIKH-UHFFFAOYSA-N 283.356 3.732 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 3875384 VOXZDWNPVJITMN-ICUGJSFKSA-N 272.388 3.609 0 50 CHAA biogenic,in-vivo O=S(=O)(O)c1ccc2c3c(cccc13)-c1ccccc1-2 4566460 VBFORDFEGCAGEG-UHFFFAOYSA-N 282.320 3.734 0 50 CHAA CC(C)COc1cccc(C(=O)NCc2ccccc2)c1 5089533 PYWVDKZGZXRHHT-UHFFFAOYSA-N 283.371 3.651 0 50 CHAA Cc1cccc(-c2nc(CNC(=O)C3CCC3)cs2)c1 6699557 TWKPCPZDEHEKRU-UHFFFAOYSA-N 286.400 3.535 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)CSCc1ccccc1 6702610 DXJJDFXNACYUNJ-AWEZNQCLSA-N 297.423 3.898 0 50 CHAA CCc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 6791707 OKZJIGHIRAHNKP-GFCCVEGCSA-N 287.334 3.794 0 50 CHAA Cc1c(Cl)cccc1-c1ccc(CNCCN(C)C)o1 19872344 LBOAWNNPWBTDQF-UHFFFAOYSA-N 292.810 3.560 0 50 CHAA CCc1noc(-c2cccc(NCc3cccnc3)c2C)n1 20453114 IDCXPBRUXSJEPK-UHFFFAOYSA-N 294.358 3.615 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@@H](C)Cc1ccccc1F 32582161 IJKDOEINWGCDQK-KBPBESRZSA-N 281.415 3.676 0 50 CHAA Cc1ccc2[nH]cc(-c3ccccc3CCN)c2c1 67975050 FFZFUQRAHBFYGD-UHFFFAOYSA-N 250.345 3.645 0 50 CHAA Cc1nc2ccccc2c(Cl)c1Br 68136034 CVTQUYIJYAJUPR-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro CC(C)Oc1cccc(-c2ccc(NC3CC3)nn2)c1 97655443 DYKGXOOSDOLDNP-UHFFFAOYSA-N 269.348 3.505 0 50 CHAA Cc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cnc1C 97805614 YCEYIJATEPYEJI-CRAIPNDOSA-N 286.419 3.739 0 50 CHAA Cc1cc(C)c(C)c(OCc2nnc(C3CCC3)n2C)c1 181438635 VGCKWQFCKKQGAE-UHFFFAOYSA-N 285.391 3.587 0 50 CHAA CN(C)[C@@H]1CCC[C@@H](Nc2ccnc3c(F)cccc23)C1 302679182 OFIGVAQPECIACA-CHWSQXEVSA-N 287.382 3.659 0 50 CHAA COc1ccc(CNc2cc(C)cc(Cl)n2)cc1 1772574304 SDOLZBBCURISAY-UHFFFAOYSA-N 262.740 3.664 0 50 CHAA O=C(c1ccc(Cl)o1)N1CCCC[C@H]1c1ccccn1 1857688522 NYRQOHAWTYKRIG-LBPRGKRZSA-N 290.750 3.695 0 50 CHAA Fc1cc(Br)c(Cl)c2ccncc12 1857783313 ATPFGBLXXYMKHG-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA CO[C@H]1[C@H](NC(=O)Nc2ccc(C(C)C)cc2)CC1(C)C 1875354439 VZOPAWBWUXQGRV-CABCVRRESA-N 290.407 3.745 0 50 CHAA CCCc1ncc(C(=O)N[C@@]2(C)CCC(C)(C)C2)s1 2325828931 VZBZKHAJHYIHKW-HNNXBMFYSA-N 280.437 3.794 0 50 CHAA CCCC[C@@H](NCc1ccc2c(c1)CCCC2)[C@H](C)O 2325841965 LAQBBVMEFORHPY-KBXCAEBGSA-N 275.436 3.595 0 50 CHAA COc1ccccc1Nc1nc(-c2cccnc2)cs1 88566 AYSWPQIEBWFLDZ-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA COc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 444085 JBFGLULUHDSKTC-LBPRGKRZSA-N 287.384 3.815 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2ccc(F)cc2)cc1 1184235 UJHXEZUFUFAHOG-LBPRGKRZSA-N 287.334 3.715 0 50 CHAA CC(C)c1nc(O)ccc1C(=O)N[C@H](C)C1=CCCCC1 2356167613 VNYZUHRKNPZRHV-GFCCVEGCSA-N 288.391 3.529 0 50 CHAA C[C@@H]1CCCCN1CC(=O)Nc1cccc2ccccc12 6699690 JVWMMVUYCONOFI-CQSZACIVSA-N 282.387 3.653 0 50 CHAA FC(F)(F)[C@@H]1CCC[C@@H](c2nnc(-c3ccncc3)o2)C1 1322295351 ARYJSIIBLWSDHA-GHMZBOCLSA-N 297.280 3.968 0 50 CHAA Cc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1 8580107 MTHDKYLTQGUNHF-UHFFFAOYSA-N 281.384 3.964 0 50 CHAA CC(C)(C)OC(=O)NC(C)(C)c1ccccc1F 67801329 BIYZSWVJYQROMG-UHFFFAOYSA-N 253.317 3.586 0 50 CHAA COc1ccccc1CN(C(=O)c1occc1C)C(C)C 67934873 WMRDENBPMWHQTR-UHFFFAOYSA-N 287.359 3.647 0 50 CHAA CC(C)c1cc(-c2ccc(O)cc2)nc(C(F)(F)F)n1 67561481 KPVPURKZAPMYMZ-UHFFFAOYSA-N 282.265 3.991 0 50 CHAA COc1ccc(OCc2nc(-c3ccc(C)cc3)no2)cc1 432968 MQQFFUYBRMQDKJ-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA Fc1ccc(-c2nn3c(C4CC4)nnc3s2)c(Cl)c1 36559004 HLHRSBPDJUFJNJ-UHFFFAOYSA-N 294.742 3.523 0 50 CHAA CC[C@@H](NC(=O)c1cc(C)nn1C)c1ccc(C(C)C)cc1 2747890 HPQOLYILSNNMJS-MRXNPFEDSA-N 299.418 3.733 0 50 CHAA COc1cccc([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)c1 2782787 BZSSGLDTIRUCRE-QWHCGFSZSA-N 293.317 3.563 0 50 CHAA Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1 32603606 CYDHGTBVBMHKIS-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA CN1[C@H]2CCCC(=C3SCCCS3)[C@H]1CC2 248095333 XNUJQBDATCYUNM-CMPLNLGQSA-N 255.452 3.715 0 50 CHAA O=C(O)c1c(-c2ccc(F)cc2F)coc1C(F)(F)F 725245818 IIFZQRLQNOTLBC-UHFFFAOYSA-N 292.159 3.942 0 50 CHAA Cc1ccc(-c2cccc(CC(=O)O)c2)c(Cl)c1 704551816 BJIGHFWVFYLDTK-UHFFFAOYSA-N 260.720 3.943 0 50 CHAA Cc1ccccc1OCCCC(=O)Nc1ccccc1 1772471 WPUVJVSYEMMVHU-UHFFFAOYSA-N 269.344 3.793 0 50 CHAA Oc1nc(-c2ccccc2)nc2nc(-c3cccs3)oc12 1772717747 OCEBIKHDCJJZGK-UHFFFAOYSA-N 295.323 3.719 0 50 CHAA CCc1cc(O)ccc1-c1ccc(NC2CCCC2)nn1 1772701595 MYIXRHQNQCHZPX-UHFFFAOYSA-N 283.375 3.766 0 50 CHAA CC[C@H](C(=O)Nc1cccc(O)c1)c1ccccc1 363536 WVNXUROEIZBVCN-HNNXBMFYSA-N 255.317 3.525 0 50 CHAA O=C(Nc1ccccc1N1CCCC1)c1cccs1 465678 WKVXVXSUCOUJBZ-UHFFFAOYSA-N 272.373 3.601 0 50 CHAA CC(C)(C(=O)Nc1ccncc1F)c1ccc(Cl)cc1 132258244 PYBWFDDGXOJIKS-UHFFFAOYSA-N 292.741 3.790 0 50 CHAA CNc1ccc(-c2ccc3sc(C)nc3c2)cn1 1242069402 HLTBUCWUVLOOCL-UHFFFAOYSA-N 255.346 3.708 0 50 CHAA CSc1nc(-c2ccccc2)nc(SC)c1C(C)=O 34196 RVRWQSVEBWTKEU-UHFFFAOYSA-N 290.413 3.790 0 50 CHAA Cc1cc(-c2cn([C@@H](C)c3ccc(C(C)C)cc3)nn2)on1 2325840015 LXCDYJDDPNJWHB-ZDUSSCGKSA-N 296.374 3.974 0 50 CHAA Cc1ccc(-c2nc([C@H]3C[C@H](N(C)C)C3)n(C(C)C)n2)cc1 2325849701 YFUIVAAGGBAMSS-WKILWMFISA-N 298.434 3.642 0 50 CHAA Cc1ccc(-c2nc3c(C)cc(C)cc3c(=O)o2)cc1 49057 ULWQBQVAGWCOIE-UHFFFAOYSA-N 265.312 3.780 0 50 CHAA CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21 210109 CQYUJQLWWXSHEK-UHFFFAOYSA-N 294.310 3.743 0 50 CHAA C[C@@H](CN1CCC(N2CCCCC2)CC1)c1ccccc1 213385 UTHJUPZRZNYJEX-KRWDZBQOSA-N 286.463 3.740 0 50 CHAA FC(F)(F)c1cc(Cl)nc(-c2ccccc2)n1 275174 CWZUWJRMFIDBRA-UHFFFAOYSA-N 258.630 3.816 0 50 CHAA O=C(O)c1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 295442 ASSUNYJRBMKLBJ-UHFFFAOYSA-N 295.121 3.923 0 50 CHAA in-vitro C[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 311840 YJVHMPCVYYHNGC-SECBINFHSA-N 272.175 3.866 0 50 CHAA CC(=O)Nc1ccc(NC(=O)CCC2CCCC2)cc1 364481 SFCUIYXRWQFFQZ-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccnc1 529062 YQHROVUMLHITHF-UHFFFAOYSA-N 286.334 3.905 0 50 CHAA Cc1cnnc(-c2ccc([C@H](C)N3CCCC3)cc2)c1C 2356154715 HGBFQCNNPUXRBR-HNNXBMFYSA-N 281.403 3.917 0 50 CHAA COc1ccc(OCCCOc2ccccc2OC)cc1 2904705 JLIJUNQBXIJNSE-UHFFFAOYSA-N 288.343 3.552 0 50 CHAA CN(Cc1ccc(Cl)nc1)Cc1cccc2cnccc12 67724929 OGRPSWLXLPEHGU-UHFFFAOYSA-N 297.789 3.915 0 50 CHAA CC(C)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 555892 SNPSJUKUXFKFEN-UHFFFAOYSA-N 291.354 3.891 0 50 CHAA CCc1ccc(CN2CCC(c3cccc(O)c3)CC2)nc1 215893309 NSSKMJRZACQYET-UHFFFAOYSA-N 296.414 3.729 0 50 CHAA CCCCC[C@H](C(=O)c1ccccc1)N1CCCC1 96024583 DLRWKNLMJAIFQB-MRXNPFEDSA-N 259.393 3.914 0 50 CHAA in-vitro Cc1ccc(-c2cccc(CN(C)C[C@@H]3CCOC3)c2)o1 823709387 PCKPWMKDMBJPHI-INIZCTEOSA-N 285.387 3.723 0 50 CHAA Cc1ccc(F)cc1CC(=O)Nc1ccc2c(c1)C[C@H](C)O2 827848540 VHUHNAHAMOOFFT-LBPRGKRZSA-N 299.345 3.639 0 50 CHAA Cc1ccc2nc(NC(=O)c3ccccc3F)sc2c1 190941 SUWWTKDBWWFFKK-UHFFFAOYSA-N 286.331 3.996 0 50 CHAA C[C@@H]1CC[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)C1 214851 ZRLLHUDFZDCCPR-CZUORRHYSA-N 278.827 3.651 0 50 CHAA CCCCCC(=O)Nc1c(-c2ccccc2)c(C)nn1C 1529158548 FCQRBDPWLSENLB-UHFFFAOYSA-N 285.391 3.914 0 50 CHAA CN(CCSC1CCCCC1)CCc1ccncc1 225722298 VBYPBDRHYDGYOV-UHFFFAOYSA-N 278.465 3.622 0 50 CHAA CCOc1cccc(CNCCc2c[nH]c3ccccc23)c1 5059116 UCKQIRABDTYHQF-UHFFFAOYSA-N 294.398 3.899 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(OC)c(C)c1 13945952 ILIAKAUEBONCCG-UHFFFAOYSA-N 269.344 3.818 0 50 CHAA CCOP(=O)(OCC)C1([Si](C)(C)C)CC1 169829303 WOWFFXJYNQHOLB-UHFFFAOYSA-N 250.351 3.663 0 50 CHAA CN(Cc1c(F)cccc1Cl)C1CCSCC1 92871108 MRAWTOABBZNVDQ-UHFFFAOYSA-N 273.804 3.807 0 50 CHAA Cc1ccc(OCC(=O)NC2CCCCCCC2)cc1 326682 QDGNNYWNWICFEC-UHFFFAOYSA-N 275.392 3.603 0 50 CHAA Cc1ccccc1C[C@@H](NC[C@H](CO)CC(C)C)C1CC1 2325710823 PZWXOXBGVDWBCP-VQIMIIECSA-N 289.463 3.560 0 50 CHAA CCC[C@@H](NC[C@@H](CO)Cc1ccccc1C)C1CCC1 2325842109 OJVYBWJBRZWFAY-QFBILLFUSA-N 289.463 3.704 0 50 CHAA c1ccc(-c2cc3c(N4CCCCCC4)nccn3n2)cc1 2325843139 WPGBBBXGYXAFGN-UHFFFAOYSA-N 292.386 3.777 0 50 CHAA CC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 132631 WNKZUHZLTQWSNI-UHFFFAOYSA-N 263.300 3.576 0 50 CHAA COc1cccc(NC(=O)NCc2ccccc2Cl)c1 137581 MNHBHOIYLAMMMN-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)NC1CCCCC1 182144 GWNBYYAUXDCEBU-UHFFFAOYSA-N 270.735 3.933 0 50 CHAA O=C(Nc1ccc2nccnc2c1)Nc1ccccc1Cl 445607 WWCSDOJFFRLSRZ-UHFFFAOYSA-N 298.733 3.927 0 50 CHAA Cc1ccc(SCC(=O)NCc2ccccc2C)cc1 452302 YDXTWXRSXSNCPW-UHFFFAOYSA-N 285.412 3.712 0 50 CHAA CCCC(=O)Nc1ccccc1NC(=O)c1ccccc1C 463105 YIOIEPKEBOCURW-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA Cc1ccc(C(C)C)c(OCCNCc2cccnc2)c1 2845109 DUMYCDKTACRPQT-UHFFFAOYSA-N 284.403 3.682 0 50 CHAA CC1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 4118935 SZVHXNAAOBIGKI-INIZCTEOSA-N 278.355 3.966 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2 6236286 ZSLGUWCMUCJUDC-ZDUSSCGKSA-N 281.355 3.581 0 50 CHAA Cc1cc(F)ccc1NC(=O)c1c(F)cccc1F 7751022 UANDKRGWLGSZNJ-UHFFFAOYSA-N 265.234 3.665 0 50 CHAA Cc1ccc(C(=O)Nc2ccccc2-c2nc(C)no2)cc1 22457840 IRICINUIZMYCLV-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA O=C(Nc1ccccc1)c1ccc(Br)s1 2762723 SPONMJWSGKTNLM-UHFFFAOYSA-N 282.162 3.763 0 50 CHAA Fc1ccc([C@H]2CCCN2Cc2nccs2)cc1 216179476 FJOMPYNCOZKYAI-CYBMUJFWSA-N 262.353 3.619 0 50 CHAA Clc1ccc2ncn3nc(C4CCCC4)nc3c2c1 170614844 PUXYFSDCKNMAPC-UHFFFAOYSA-N 272.739 3.589 0 50 CHAA O=C(O)Cc1cccc2c(-c3ccccc3)coc12 33506656 UXHWTRBSFSFBJR-UHFFFAOYSA-N 252.269 3.727 0 50 CHAA Oc1cccc(-c2nccn2CC2=CCCCC2)c1 72426259 FYLNPDMGCVSQGQ-UHFFFAOYSA-N 254.333 3.756 0 50 CHAA O=C1[C@@H]2CC=CC[C@H]2[C@@H]2c3[nH]c4ccccc4c3CCCN12 229742332 XUWVWNMIJTWBHD-IIDMSEBBSA-N 292.382 3.580 0 50 CHAA biogenic Cc1cc(C)c2c(C)c(C(=O)Nc3cc(C)nn3C)oc2c1 252483018 DSMPYPVYEVYICP-UHFFFAOYSA-N 297.358 3.652 0 50 CHAA Cc1nc(C)c(C(=O)N2CCc3c(cccc3C(C)C)C2)o1 189988286 AAALSFUFIDMFEV-UHFFFAOYSA-N 298.386 3.613 0 50 CHAA Cc1c(Cl)cccc1NC(=O)/C=C/c1ccco1 574550 ANNGIRUYTHDFCF-BQYQJAHWSA-N 261.708 3.893 0 50 CHAA Cc1sc(C=Cc2cnc(C(C)C)s2)nc1C(=O)O 1857529382 FPWGJRNGZSIXFQ-UHFFFAOYSA-N 294.401 3.900 0 50 CHAA CC(C)Cc1ccc(-c2nccn2CCC(C)(C)O)s1 1857679907 AAWOCOALHWIRGJ-UHFFFAOYSA-N 292.448 3.971 0 50 CHAA O=C(O)c1ccc(OCc2c(F)cccc2Cl)cc1 11862216 DWHCHNBZFKMVGV-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA CC[C@H]1CCCCN1CCCn1cnc2ccccc21 19744734 LXNQKACMCHMKRX-HNNXBMFYSA-N 271.408 3.691 0 50 CHAA CCCC[C@@H]1CN(C(=O)c2cccs2)C[C@H](C2CC2)O1 1857718392 HNFLUFHXGUBNOJ-ZIAGYGMSSA-N 293.432 3.558 0 50 CHAA Cc1ccc(C(=O)N[C@H](C)c2ccccc2)c(C)c1 514669 CQMNZWXSKPBDNU-CQSZACIVSA-N 253.345 3.794 0 50 CHAA O=C(c1ccc(F)cc1Cl)N1CCCCCCC1 6741386 LDAJSFJFJFMRAL-UHFFFAOYSA-N 269.747 3.885 0 50 CHAA Cc1ccc(C(=O)N(C)Cc2cc(Cl)ccn2)cc1C 1875296562 DDPNEZZQXQHDBG-UHFFFAOYSA-N 288.778 3.624 0 50 CHAA Cc1[nH]nc2ncc(NCc3cccc4ccoc34)cc12 1308555872 TVNKOFPFXXFXMB-UHFFFAOYSA-N 278.315 3.625 0 50 CHAA c1csc(-c2nccn2Cc2ccc3nsnc3c2)c1 71747069 SFFMBBGIZXBKPK-UHFFFAOYSA-N 298.396 3.665 0 50 CHAA C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@H]1CC[C@H]2O)CC(=O)CC4 263593258 BAZGVDKAIHZPOH-ILOCAZANSA-N 274.404 3.633 0 50 CHAA Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cncs1 2325721036 VLOXLOSGUJRVFD-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA CCN(CC)C(=S)SCc1cn2c(C)cccc2n1 78802 JMSJFZFMWJJKSD-UHFFFAOYSA-N 293.461 3.503 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2Cl)cc1 396435 VAEWAKVEKLVFAN-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccncc1 442245 PHEVFRHVRUIOPA-UHFFFAOYSA-N 286.334 3.905 0 50 CHAA aggregator CCCCn1c(NCc2ccccn2)nc2ccccc21 2073202 UOKRGEBOKFZPFF-UHFFFAOYSA-N 280.375 3.844 0 50 CHAA O=C(CSc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101430119 SWHGHAGMKCRYNT-COPLHBTASA-N 295.835 3.737 0 50 CHAA C[C@@H]1CN(CCSc2ccc(Cl)cc2)C[C@@H](C)O1 20168313 YGSDISOYYPDMDD-VXGBXAGGSA-N 285.840 3.541 0 50 CHAA CCc1nc(C)c(-c2nc(-c3cccc4[nH]ccc34)no2)o1 20119158 XAAMKPRNBWDWJY-UHFFFAOYSA-N 294.314 3.744 0 50 CHAA C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(Cl)c(Cl)c1 22078196 NDOZPBNTVAXUDP-IAQYHMDHSA-N 299.245 3.662 0 50 CHAA C[C@@H]1CCCN(C(=O)NCCc2cccc(Cl)c2)[C@@H]1C 465465177 HSBUHYHTWFIWPY-CHWSQXEVSA-N 294.826 3.713 0 50 CHAA CC(=O)c1cnc2c(-c3cccc(Cl)c3)c(C)nn2c1C 22607354 CYYHEZGPQQUROH-UHFFFAOYSA-N 299.761 3.869 0 50 CHAA O=C(Nc1ccncc1)Oc1ccc(Cl)cc1Cl 22018780 WCXRYYIXJDNZDT-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA C[C@H](c1cccs1)N(C)Cc1cnc(-c2ccco2)nc1 67697420 BLYUXKMVKVIKAX-GFCCVEGCSA-N 299.399 3.991 0 50 CHAA O=C(NCCCc1ccco1)Nc1ccc(Cl)cc1 72116114 BPLOPEVUBZTGAP-UHFFFAOYSA-N 278.739 3.687 0 50 CHAA CCN(CC)Cc1ccccc1NC(=O)c1ccccc1 46339666 MRADVHYFZMOFAN-UHFFFAOYSA-N 282.387 3.781 0 50 CHAA Cc1nc(C(C)C)oc1COc1ccc(-c2nnco2)cc1 240569371 HABAGDLNDUOKMC-UHFFFAOYSA-N 299.330 3.735 0 50 CHAA O=C(c1cc2cc(F)ccc2o1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 426389208 DSNKXDDJXGJLIA-HGSJOUDDSA-N 299.345 3.690 0 50 CHAA COc1ccc(-c2cccc([C@H](C)O)n2)c2ccc(C)nc12 96138926 VRIVCDCTNVTJEV-LBPRGKRZSA-N 294.354 3.667 0 50 CHAA Cc1ccc(N2NC3(CCCCCCC3)NC2=O)cc1C 334160546 HEKRQOVNEGMSJM-UHFFFAOYSA-N 287.407 3.778 0 50 CHAA O=C(Nc1ccncc1)N1CCCC[C@H]1c1ccc(F)cc1 267648749 AFCVIEKQZJTGNN-INIZCTEOSA-N 299.349 3.980 0 50 CHAA CN(C(=O)CCc1ccc2[nH]ccc2c1)C(C1CC1)C1CC1 180112839 HZXNFTLEXYMDFK-UHFFFAOYSA-N 296.414 3.748 0 50 CHAA COc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1 65349971 SWRZETFUQIUCRC-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro FC(F)(F)[C@@H]1CC[C@H](c2nc([C@H]3CCCCO3)no2)C1 1616035897 BDRWFTINCWTXJA-IVZWLZJFSA-N 290.285 3.757 0 50 CHAA CC(C)(C)NC(=O)c1cc(Br)ccc1Cl 6214808 FEFODIGBKSBKHV-UHFFFAOYSA-N 290.588 3.631 0 50 CHAA in-vitro CC[C@]12C[C@H]1CN(C(=O)Nc1ccccc1C(F)(F)F)C2 1772809706 DARJIEVZINWKGK-IINYFYTJSA-N 298.308 3.969 0 50 CHAA CC(C)(C)c1ccc2nc(-c3ccncc3)oc(=O)c2c1 12381758 CGQDSLHJYXSQJL-UHFFFAOYSA-N 280.327 3.548 0 50 CHAA Fc1ccc([C@H]2C[C@H](c3ccccc3)Nc3ncnn32)cc1 13131890 XHIJRQUDBCCDBP-HZPDHXFCSA-N 294.333 3.564 0 50 CHAA aggregator Fc1ccc(NC(=S)Nc2cccnc2)cc1Cl 13519160 SNIMDZAKEDALAU-UHFFFAOYSA-N 281.743 3.683 0 50 CHAA COC(=O)C(=O)OCC(C)(C)C/C=C(/C)CCC=C(C)C 5480765 DIAGZCOEKQGPKX-UVTDQMKNSA-N 296.407 3.812 0 50 CHAA O[C@H](c1ccc(Cl)cc1)c1nccc2ccccc12 337423 HKOVMSWNKKIKHC-MRXNPFEDSA-N 269.731 3.970 0 50 CHAA O=C(O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 4204476 YTECAJSUOLDFHJ-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA in-vitro CC[C@H](SC)c1nc(COc2ccc(Cl)nc2)no1 864097047 MEEXTHFVYGNZEA-VIFPVBQESA-N 299.783 3.511 0 50 CHAA O=c1c(Cl)c[nH]c2c(-c3ccsc3)cccc12 1875342076 WQCDSMBCRRMHRB-UHFFFAOYSA-N 261.733 3.910 0 50 CHAA CC(C)(C)c1nnc(NCc2sccc2Cl)o1 192749764 ZHGPVYQJHWUJDZ-UHFFFAOYSA-N 271.773 3.694 0 50 CHAA CCOc1ccccc1C(=S)NCCc1ccccc1 1443832 FEDCUCIUTKFNGX-UHFFFAOYSA-N 285.412 3.593 0 50 CHAA O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 4902 KWRMWQDKOGFMKP-UHFFFAOYSA-N 275.367 3.521 0 50 CHAA CCOc1cncc([C@H](O)c2ccc(Cl)cc2Cl)c1 211736068 HFHXLHJVGLHFIJ-AWEZNQCLSA-N 298.169 3.869 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 243359 KQJKTFXZRHUGIX-UHFFFAOYSA-N 260.724 3.550 0 50 CHAA O=C(Nc1ccc(F)cc1F)c1cccc(Cl)c1 299303 MTINCTZJZIORPE-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(C)cn2)C1(C)C 448546 NAGQIYUNSNZTJQ-GXTWGEPZSA-N 258.365 3.567 0 50 CHAA Cc1ccc(COc2ccc(Cl)cc2CO)cc1 476664 GLPDRGWZZXMUFZ-UHFFFAOYSA-N 262.736 3.720 0 50 CHAA Cc1ccc(-c2nn(-c3cccc(C)c3)cc2CO)cc1 2544755 QCVZOLLKYKMPGX-UHFFFAOYSA-N 278.355 3.648 0 50 CHAA CN(C)c1ccc([C@@H](O)c2ccc(O)cc2)c2ccccc12 3075595 KBTUULHPOBAVOQ-IBGZPJMESA-N 293.366 3.693 0 50 CHAA Cc1cccc(C)c1OCCCN1CCC(C)CC1 3633583 AZMNRWAJXZYMEX-UHFFFAOYSA-N 261.409 3.804 0 50 CHAA Cc1ccc(Cl)c(OCCCCNC[C@H]2CCCO2)c1 6478578 KJQVVJHBTKKLJS-CQSZACIVSA-N 297.826 3.576 0 50 CHAA C[C@H](NC(=O)Nc1cccc(F)c1)c1ccccc1 6730504 NAQXJPTUVKWNHW-NSHDSACASA-N 258.296 3.708 0 50 CHAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]2C1 100526869 CGWXKEJBRUOWRX-HUUCEWRRSA-N 283.371 3.539 0 50 CHAA Cc1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1 8491786 MDHPNNJGDBTOOB-ZHACJKMWSA-N 263.296 3.667 0 50 CHAA Cc1ccc(C)c(NC(=O)CCc2ccc3c(c2)OCO3)c1 8748772 JRGIQGUJBQXKEE-UHFFFAOYSA-N 297.354 3.603 0 50 CHAA C(=C/c1ccccc1)\CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 105205094 SJPXMCIXWRAKOX-MJYUAIOSSA-N 296.458 3.506 0 50 CHAA c1ccc(-c2ccc3occc3c2)c(CN2CCOCC2)c1 65496149 AWBJNXOBEORSCG-UHFFFAOYSA-N 293.366 3.932 0 50 CHAA Clc1ccc2c(c1)C(c1ccccc1)=NCc1nccn1-2 34278123 YDWMIJIGNDPSCI-UHFFFAOYSA-N 293.757 3.877 0 50 CHAA O=C(NC1CCCCC1)c1scc2c1CCCC2 141541 AKLRKXWCPAAKCP-UHFFFAOYSA-N 263.406 3.689 0 50 CHAA CC(C)CO[C@@H]1C[C@@H](OC(=O)C2CCCC2)C1(C)C 170634864 KRXWKNXCPREILP-ZIAGYGMSSA-N 268.397 3.560 0 50 CHAA Cc1cc(C)c(NC(=O)c2c(Cl)c(C)nn2C)c(C)c1 1002263 CTGNCNUUZQCBLB-UHFFFAOYSA-N 291.782 3.559 0 50 CHAA COc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 1933195 GPLWNAUILJELBH-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic,in-vivo COc1ccc(Cn2c(Cl)nc3ccccc32)cc1 35287374 OYWPBUVWLRGAPQ-UHFFFAOYSA-N 272.735 3.747 0 50 CHAA COc1cccc2ccc(CCc3ccccc3N)nc12 30834207 CKXSCFYANLQHKG-UHFFFAOYSA-N 278.355 3.611 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccncc1)N2 35360430 VDXDYLVGDYUSRS-JCGIZDLHSA-N 296.370 3.725 0 50 CHAA CC(C)(C)[C@@H](C(=O)O)C(O)(c1ccccc1)c1ccccc1 71771686 OJGJLFDXMGIZQU-MRXNPFEDSA-N 298.382 3.669 0 50 CHAA CC[C@@H](C)c1ccc(-c2cnn(C)c2C(C)=O)cc1 426528173 ZYIJWCMORFRSJS-LLVKDONJSA-N 256.349 3.803 0 50 CHAA Cc1cc2cc(C(=O)N(C)[C@@H](C)c3ccon3)ccc2o1 91663155 VWGCDNDPBIGVIG-NSHDSACASA-N 284.315 3.562 0 50 CHAA Cc1cccc(OCc2nc(-c3cccs3)oc2C)n1 181787773 XCHHBKQTFCXXIT-UHFFFAOYSA-N 286.356 3.994 0 50 CHAA C[C@@H](CC(F)(F)F)NCCOc1cccc2cccnc12 534659159 MPYHMAHXBWJYRI-NSHDSACASA-N 298.308 3.544 0 50 CHAA C[C@H](C(=O)N(C)Cc1ccc(F)cc1)c1ccccc1 163526238 USJONLDVNPCLPW-ZDUSSCGKSA-N 271.335 3.588 0 50 CHAA CC[C@](C)(NCC[C@@H]1CCCCO1)c1nc(C)cs1 170076832 QQIAVNYMQSXZIM-ZFWWWQNUSA-N 282.453 3.626 0 50 CHAA CCCNC(=O)c1sc2ccccc2c1Cl 2756031 WANJXPHQYAMFNW-UHFFFAOYSA-N 253.754 3.695 0 50 CHAA Brc1cc2ccccc2[n+](Cc2ccccc2)c1 15780616 JHJPCCHKKOYQHE-UHFFFAOYSA-N 299.191 3.938 0 50 CHAA CC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C)s1 16605582 JNVGDZBQPIKHIG-UHFFFAOYSA-N 260.362 3.694 0 50 CHAA CC(=O)N(C)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1 19841857 PFDNELYHXRGUEB-UHFFFAOYSA-N 291.354 3.726 0 50 CHAA c1ccc2ncc(-n3ccnc3-c3cnsc3)cc2c1 1857694597 FJEWFJNHUKYNBA-UHFFFAOYSA-N 278.340 3.544 0 50 CHAA O=C(Nc1ccc2c[nH]nc2c1)c1ccc(C(F)F)s1 2325861490 RMEGZMNCHZDFCZ-UHFFFAOYSA-N 293.298 3.814 0 50 CHAA CCc1cccc(C)c1NC(=O)c1cccc(N(C)C)c1 60771 ZDMDVPONCMMHKM-UHFFFAOYSA-N 282.387 3.876 0 50 CHAA CC(=O)c1ccccc1OC(=O)c1ccccc1Cl 78633 MMUCFGXPKJKSGP-UHFFFAOYSA-N 274.703 3.762 0 50 CHAA O=C(O)c1c(F)c(F)c(F)c(F)c1-c1ccccc1 201065 GVJDXAOGNWRGBU-UHFFFAOYSA-N 270.181 3.608 0 50 CHAA CCN(CC)[C@H](C)C(=O)c1ccc2ccccc2c1 276782 YODIAZBEBIXKAD-CYBMUJFWSA-N 255.361 3.753 0 50 CHAA COc1ccc(CCCC(=O)Nc2ccccc2OC)cc1 302493 IUIACOPJDVOUBI-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)s2)c1 1055551 HXFLYPQLGFPADY-UHFFFAOYSA-N 294.763 3.612 0 50 CHAA Cc1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 2869904 WARYTMCPNCACHA-UHFFFAOYSA-N 280.323 3.989 0 50 CHAA biogenic CCCCNC(=O)c1cc(-c2cccc(Cl)c2)on1 3908258 CYSJSUBKIASQQR-UHFFFAOYSA-N 278.739 3.525 0 50 CHAA CCc1ccccc1NC(=O)N1CCOc2ccccc21 6842527 FLNUZLJPBKGVLV-UHFFFAOYSA-N 282.343 3.680 0 50 CHAA O=C([C@@H]1C[C@@H]1c1ccco1)N1CCC[C@H]1c1cccs1 225233699 DIFYOUUJGQEUKL-XQQFMLRXSA-N 287.384 3.808 0 50 CHAA Cc1sc(/C=C/c2cccc(Cl)c2)nc1C(=O)O 225792909 VSYMJZKKBZWVSA-AATRIKPKSA-N 279.748 3.974 0 50 CHAA COc1ccccc1-c1cccc(-c2ccn(C)n2)c1 20256217 HEUMXUUPZLFFLR-UHFFFAOYSA-N 264.328 3.763 0 50 CHAA C/C(=C\c1ccco1)CN1CCC[C@@H]1c1ccccn1 65369852 HFQWSPCKXVZCES-ABDJAZHISA-N 268.360 3.915 0 50 CHAA Cc1nsc2c1[C@H](c1nc(C(C)C)cs1)CC(=O)N2 65422344 QJZOEJASXRMIGC-MRVPVSSYSA-N 293.417 3.506 0 50 CHAA C(=C\c1ccccc1)\C=C\c1ccnc(N2CCCC2)n1 67604900 CSUKSQHKUYRKKR-WIZYTBDYSA-N 277.371 3.803 0 50 CHAA COC(=O)c1ccc(COc2cc(C)cc(C)c2C)o1 2536612 DPWLYHLQLVEOEO-UHFFFAOYSA-N 274.316 3.570 0 50 CHAA O=C(NCCCCCOC1CCCCC1)[C@@H]1[C@H]2CCC[C@H]21 252511004 CVJCDZVSYRHUJG-FVQHAEBGSA-N 293.451 3.668 0 50 CHAA CCN(C(=O)c1ccccn1)c1ccc(Cl)cc1F 253430600 WZPORFMZEHXOEJ-UHFFFAOYSA-N 278.714 3.541 0 50 CHAA C[C@@H](CC(F)(F)F)NC[C@H]1CCO[C@@H]1c1ccccc1 328630220 PPTFFKDWQQNEEZ-IACUBPJLSA-N 287.325 3.695 0 50 CHAA Cc1nc(CN2CCCC[C@H]2c2ccc(F)cc2)co1 72431862 YHDAVQLVUQCPKV-INIZCTEOSA-N 274.339 3.849 0 50 CHAA FC(F)(F)c1cc(Br)c2[nH]ccc2c1 79065628 JXCFCEDSWJBWNT-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA CCC[C@@]12[C@@H](C(=O)O)[C@]1([Si](C)(C)C)[C@H]1C=C[C@H]2C1 229888058 HGJMQOCTHCQGOS-CWFCOSEVSA-N 264.441 3.772 0 50 CHAA Nc1cc(Br)c(Cl)cc1OC(F)(F)F 263625416 ZSYLBRLEVDOCRL-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA C[C@H](N[C@@H]1C[C@H](C)N(C2CC2)C1)c1cc2c(s1)CCC2 166286739 COGVIGNXRLVBQL-SGMGOOAPSA-N 290.476 3.513 0 50 CHAA COc1ccc2c(N[C@@H]3CCC[C@H](N(C)C)C3)ccnc2c1 765517566 QDYYKQCGXBKCSI-KGLIPLIRSA-N 299.418 3.528 0 50 CHAA CCCc1cc(Br)c2cc(OC)ccc2n1 36075503 OMWKEPBYHSTGSQ-UHFFFAOYSA-N 280.165 3.958 0 50 CHAA in-vitro c1ccc2c(c1)SCc1nnc(C3CCCCC3)n1-2 1772812276 DVWRLOMSJJDUJI-UHFFFAOYSA-N 271.389 3.921 0 50 CHAA C[C@H](Cc1cccc(C(F)(F)F)c1)NCc1ccncc1 12383633 XCSLLFAMNYONRR-GFCCVEGCSA-N 294.320 3.821 0 50 CHAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(Cl)cc1 13950222 XOTNYOJIVJPGHS-PHIMTYICSA-N 251.757 3.743 0 50 CHAA Fc1ccc2cc(CN3CCc4ccccc4CC3)[nH]c2c1 952879809 LIDFJOLIOGKMMW-UHFFFAOYSA-N 294.373 3.908 0 50 CHAA CC(=O)N1CCC[C@]1(C)Cc1ccc(C(F)F)cc1 1875267256 MPQLAHPWLYQWBK-OAHLLOKOSA-N 267.319 3.568 0 50 CHAA Cc1ccc2nc(-c3ccc(Cl)cc3)oc(=O)c2c1 41648 UXXHCQSDDXVJPI-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1 388295 ZWQBZEFLFSFEOS-UHFFFAOYSA-N 250.338 3.685 0 50 CHAA Cc1c(-c2cccs2)nc2ccccc2c1C(=O)O 389919 QYCXQPXWFXQECL-UHFFFAOYSA-N 269.325 3.970 0 50 CHAA CCCC[C@@H](CC)C(=O)Nc1ccc(N(C)C(C)=O)cc1 2843935 FUBWPRHNYIOLRZ-CQSZACIVSA-N 290.407 3.824 0 50 CHAA Cc1nc(N2CCC[C@H](C)C2)c2c3c(sc2n1)CCC3 2876263 YLZIXKMUQNUBTG-JTQLQIEISA-N 287.432 3.725 0 50 CHAA CCC(CC)C(=O)N1CCC(OC)(c2ccccc2)CC1 2356159586 IAEXUIDJLSAORA-UHFFFAOYSA-N 289.419 3.587 0 50 CHAA CC[C@@H](C)N(Cc1ccncc1)C(=O)c1ccccc1NC 55228173 VYJLMKVMILPNAV-CQSZACIVSA-N 297.402 3.564 0 50 CHAA CN1CCC(CN(C)CCCc2cccc(Cl)c2)CC1 19731392 BAXUAXJXCMLNOD-UHFFFAOYSA-N 294.870 3.546 0 50 CHAA Cc1ccc2nc(CN(C)[C@@H](C)c3ccco3)[nH]c2c1C 67559955 VMYGSJDNNLWONK-ZDUSSCGKSA-N 283.375 3.966 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)c1cccc(OC(F)F)c1 374230 LGBOFZJPIJLEAZ-UHFFFAOYSA-N 299.223 3.819 0 50 CHAA C(=C/[C@H]1CCCN1CCCn1ccnc1)\c1cccs1 375179875 YQXZBPDMABRMBR-LQYUOIDQSA-N 287.432 3.513 0 50 CHAA CCN(C(=O)c1ccc(C)nc1)c1ccc(Cl)cc1F 225656932 QQKCRFRVBJDUEW-UHFFFAOYSA-N 292.741 3.849 0 50 CHAA Cc1ccc([C@H](O)c2nc(C)cc3ccccc23)cc1 230511250 OASCLERULVWLRI-SFHVURJKSA-N 263.340 3.933 0 50 CHAA Cc1ccc([C@H](C)CCN(C)Cc2c(C)noc2C)o1 97600929 KLWKMIDRSALYDI-LLVKDONJSA-N 276.380 3.818 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 246936375 BXOPIUFYQJHKJO-VDUILEQBSA-N 295.304 3.936 0 50 CHAA C[Si](C)(C)CCSCc1ccc(CO)cc1 725246317 UHECFJUTHCCFTK-UHFFFAOYSA-N 254.471 3.750 0 50 CHAA CC[C@H]1CC[C@@H](C)N(C(=O)c2ccc(-n3ccnc3)cc2)C1 952845433 RRJKDUZQRYPKIR-CABCVRRESA-N 297.402 3.523 0 50 CHAA CC(C)(C)OC(=O)Nc1cc2ncccc2s1 1772717178 DNNLKNZYPOCCKU-UHFFFAOYSA-N 250.323 3.643 0 50 CHAA C[Si](C)(C)CCNC(=O)Cc1ccc2ccccc2c1 170601745 VXJDBLFKSAFZRC-UHFFFAOYSA-N 285.463 3.837 0 50 CHAA CC1(C)CCc2ccccc2[C@H](NCc2ccnc(N)c2)C1 281694564 NGUHZYWRQSWBIN-QGZVFWFLSA-N 295.430 3.857 0 50 CHAA Cc1cn2c(CNCCc3ccccc3C)c(C)nc2s1 111158378 CAOMTXGVYWPPMC-UHFFFAOYSA-N 299.443 3.653 0 50 CHAA C[C@H](Sc1ccncc1)c1noc(-c2ccccc2)n1 194609130 OJRIEWYLJZDZKA-NSHDSACASA-N 283.356 3.985 0 50 CHAA CC[C@H](OC1CCCCC1)c1nc(-c2ccccn2)no1 1616017131 WUVPBRMKTKSQNP-AWEZNQCLSA-N 287.363 3.932 0 50 CHAA CC(C)(Oc1ccc(SC(F)(F)F)cc1)C(=O)O 1582939634 FSJWUXJFNXBMDR-UHFFFAOYSA-N 280.267 3.541 0 50 CHAA O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 5997136 KHCLEQZLFHIDBP-UHFFFAOYSA-N 272.178 3.543 0 50 CHAA CCN(CC)CCN(CC)CC[C@H](C)c1ccccc1 19633342 ZOKXNAGTJJTXKE-KRWDZBQOSA-N 276.468 3.844 0 50 CHAA CN(Cc1cc(-c2cccnc2)no1)[C@H]1CCC(C)(C)C1 1857675627 GAFLRJIBLCAJJA-AWEZNQCLSA-N 285.391 3.747 0 50 CHAA COc1ccc(C)cc1-c1[nH]c2ccccc2c1C(=O)O 19724902 XIRBXTCMZNCKBF-UHFFFAOYSA-N 281.311 3.850 0 50 CHAA in-vitro Cc1cc(NC(=O)[C@H]2C[C@H]2Cc2ccccc2)nn1C(C)C 817510442 KNDLAFWKNMRZGH-CVEARBPZSA-N 297.402 3.590 0 50 CHAA Cc1ccc(F)c2[nH]c(C(=O)N(C)C3CC(C)(C)C3)cc12 861953768 ZGQVNDZQOCHMTC-UHFFFAOYSA-N 288.366 3.876 0 50 CHAA COc1cccc(NC(=O)c2ccc(F)cc2Cl)c1 6699818 LBQOOXBRXBPWPA-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA O=C(Nc1ccc(O)cc1F)c1ccc(Cl)c(F)c1 124554207 KFHMGMPXUYERNJ-UHFFFAOYSA-N 283.661 3.576 0 50 CHAA CSCCCN[C@@H]1CC2C[C@H]3CC1C[C@@H](C2)C3 952977986 WQEZAGUHZUVPOL-MMFDQKDXSA-N 253.455 3.544 0 50 CHAA Oc1ccc(Cl)cc1-c1ccnn1-c1ccccc1 404241 LORUSDINHPKFMM-UHFFFAOYSA-N 270.719 3.898 0 50 CHAA CN(C)C(=O)n1nc(-c2ccccc2)cc1-c1ccccc1 197447 FTJKMOCZRNPWHF-UHFFFAOYSA-N 291.354 3.747 0 50 CHAA O=C(c1ccc(F)cc1)c1ccccc1Br 2567542 DIDPRFGMOLQJTB-UHFFFAOYSA-N 279.108 3.819 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(F)cc(F)c1 4814538 YDRDHDUBPLBYQT-HNNXBMFYSA-N 291.297 3.761 0 50 CHAA COc1c(C)cccc1C(=O)NC12CC3CC(CC(C3)C1)C2 4842144 VXYTUSFFCZNSDS-UHFFFAOYSA-N 299.414 3.702 0 50 CHAA Fc1ccccc1-c1ccc(CNCc2cccnc2)o1 6697210 ASWGTCQCMXIUPL-UHFFFAOYSA-N 282.318 3.771 0 50 CHAA O=C(NC1CCCC1)c1ccc(COc2ccccc2)cc1 6700813 BQGQHBDIGMZSHR-UHFFFAOYSA-N 295.382 3.938 0 50 CHAA Cc1cccc(NC(=O)Nc2ccc(F)c(Cl)c2)n1 6715175 RCYCBSRGYMTBMT-UHFFFAOYSA-N 279.702 3.827 0 50 CHAA O=C(O)c1cc(Cl)ccc1OCc1cccc(F)c1 7603965 YPQYZGILZDOKRT-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA COc1ccc([C@H](C)[C@H](C)NCc2ccccc2)cc1 309882479 KAEJVAARGKLQPM-CABCVRRESA-N 269.388 3.977 0 50 CHAA CN(CCc1ccccc1)C(=O)c1ccc2ncccc2c1 122626962 XRNLAIWDSJIMAQ-UHFFFAOYSA-N 290.366 3.550 0 50 CHAA C(=C/c1ccccc1)\CN1CCN(Cc2ccsc2)CC1 22455049 JQHADWILZFMSON-QPJJXVBHSA-N 298.455 3.579 0 50 CHAA Clc1cccc(Br)c1Br 66055344 BDMRCAWYRXJKLK-UHFFFAOYSA-N 270.351 3.865 0 50 CHAA in-vitro C[C@H]1CCC[C@@H](C)CN1C(=O)CO[C@@H]1CCCC[C@H]1C 252515556 LNWXUPKUVXVJTR-LVQVYYBASA-N 281.440 3.619 0 50 CHAA COc1cccc2c1N[C@@H](CCc1cccc(N)c1)CC2 36559206 XHYXRZFRPKKLDW-INIZCTEOSA-N 282.387 3.637 0 50 CHAA CCc1ccc(CN2CC[C@H](c3ccc(F)cc3)C2)nc1 216435706 NAEWZTQYELOOSV-INIZCTEOSA-N 284.378 3.773 0 50 CHAA COCC[C@H]1CCCCN1Cc1cccc2cc[nH]c12 215440767 BIXDROWBUOYHPA-MRXNPFEDSA-N 272.392 3.559 0 50 CHAA O=C(N1CCC2(CCC2)C1)C1(c2cccc(Cl)c2)CC1 157884887 HMUTUUVCNYUALO-UHFFFAOYSA-N 289.806 3.774 0 50 CHAA CC(=O)c1cc(CN(C)[C@@H](C)c2nc(C)cs2)cs1 244882495 XSZGCZAWMHVJMG-JTQLQIEISA-N 294.445 3.909 0 50 CHAA Cc1cccc(CC(=O)N[C@@H](c2cc(C)ccn2)C2CC2)c1 534637882 VVSPABCJPRONED-LJQANCHMSA-N 294.398 3.508 0 50 CHAA COC(C)(C)C[C@@H](C)NC1(Cc2ccccc2)CC1 534662664 BIVXDGWQEUDBEO-CQSZACIVSA-N 261.409 3.555 0 50 CHAA Cc1ccc(C(=O)NC2(Cc3ccccc3C)CC2)c(C)n1 299760161 NZNKTCMTOPPYCD-UHFFFAOYSA-N 294.398 3.512 0 50 CHAA Clc1ccc(CN2CCC(Cn3ccnc3)CC2)s1 670468378 AABHLMOBHYFRDX-UHFFFAOYSA-N 295.839 3.510 0 50 CHAA CCCCNC(=O)Nc1ccc(Cl)cc1Cl 2171021 REEJOZLKLYCRND-UHFFFAOYSA-N 261.152 3.915 0 50 CHAA CCc1ccc(CN2CCCC[C@@H]2c2nccn2CC)nc1 411677677 LAKHVYNKLRTQPM-QGZVFWFLSA-N 298.434 3.588 0 50 CHAA Cc1nc2ccccc2nc1NC[C@](C)(O)CCC(C)C 170637159 MZNJTDNXYVGPLH-QGZVFWFLSA-N 287.407 3.537 0 50 CHAA CN(C(=O)c1ccccc1Br)c1ccccc1 29260 KPWBSOREDPETKJ-UHFFFAOYSA-N 290.160 3.726 0 50 CHAA CCOc1ccc(NC(=O)c2cccc(C)c2)cc1 38702 MMLNIRUCJDCWDS-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA C[C@H](C(=O)c1ccc2ccccc2c1)N1CCCCC1 276785 YLISMJLDNINCNW-CQSZACIVSA-N 267.372 3.897 0 50 CHAA O=C1c2ccccc2C(=O)N1c1ccc2ccccc2c1 353959 SWZVZDHOTBBAPC-UHFFFAOYSA-N 273.291 3.640 0 50 CHAA Clc1ccccc1CSc1cn2c(n1)CCC2 435674 KKUQCSKFYZAODQ-UHFFFAOYSA-N 264.781 3.775 0 50 CHAA COc1ccc(-c2csc(C)n2)cc1Br 459114 OMSSNTRYIIEBGA-UHFFFAOYSA-N 284.178 3.890 0 50 CHAA CCc1nc(NC[C@@H]2CCCO2)c2oc3ccccc3c2n1 542851 AMPDMRCJIODYTI-NSHDSACASA-N 297.358 3.529 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3F)n2)cc1 732379 ZUBPIFPXNFKHGG-UHFFFAOYSA-N 296.301 3.685 0 50 CHAA CCOC(=O)c1c(C)n(C2CCCC2)c2ccc(O)cc12 1428698 GVXMCVJJILJXGI-UHFFFAOYSA-N 287.359 3.947 0 50 CHAA CCn1c2ccccc2c2cc(CN[C@H](C)COC)ccc21 2380019 XTHWYVUJHXFKLK-CQSZACIVSA-N 296.414 3.939 0 50 CHAA Cc1cc(C)c(OCCCCn2ccnc2)c(C)c1 2899984 XMSBBBVUYXSPLS-UHFFFAOYSA-N 258.365 3.668 0 50 CHAA O=C(Nc1ccc(Cl)cc1)C(=S)NC1CCCCC1 4808519 CYRXDVULDKAGGD-UHFFFAOYSA-N 296.823 3.528 0 50 CHAA COc1ccc(C)cc1NC(=O)N1[C@@H](C)CCC[C@@H]1C 6742650 HXVNRUITOVFLHJ-STQMWFEESA-N 276.380 3.798 0 50 CHAA CCOc1ccccc1NCc1ccn(-c2ccccc2)n1 225447533 LGHUSOUDYWQADH-UHFFFAOYSA-N 293.370 3.883 0 50 CHAA Cc1ccsc1CN(Cc1nccn1C)C1CCCC1 55271113 FSGFBQKXEWCCSJ-UHFFFAOYSA-N 289.448 3.735 0 50 CHAA CCc1cnc(C)nc1N[C@@H](C)c1cccc(OC)c1 65397151 NAHLGLLDUYBDIY-NSHDSACASA-N 271.364 3.529 0 50 CHAA CCC1CCC(N(CC)CCN(CC)CC)CC1 22027610 QNPGAEGIOXXJJD-UHFFFAOYSA-N 254.462 3.619 0 50 CHAA CCc1ccc(COc2ccc(C(=O)OC)cc2)cc1 1403592 TVJZQTUVXFIVTB-UHFFFAOYSA-N 270.328 3.615 0 50 CHAA Cc1cccc(Cl)c1OCc1ccc(C=O)o1 2557862 CUCYONZGTOHCOV-UHFFFAOYSA-N 250.681 3.633 0 50 CHAA Fc1cccc([C@@H]2CCCCN2Cc2ccccn2)c1 72433160 YYYGBWLBZKMUBP-KRWDZBQOSA-N 270.351 3.948 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cccc2ccoc12 263536277 ZJRNHVBOIGVTCK-IMJJTQAJSA-N 299.370 3.651 0 50 CHAA CC1(C)CCC[C@@H]1NC(=O)c1ccc2ncsc2c1 174934706 SULBNUJZMREBQM-ZDUSSCGKSA-N 274.389 3.605 0 50 CHAA Cc1ccc(C(=O)N(C)Cc2ccsc2)n1C(F)F 426734525 PUJOESXXFWRRKD-UHFFFAOYSA-N 284.331 3.525 0 50 CHAA C[C@@H]1CC[C@@H]2[C@H](C1)c1sc(=O)[nH]c1SC2(C)C 239378391 OQJMAILQCVBBBU-HRDYMLBCSA-N 269.435 3.841 0 50 CHAA CCc1cc(NC(=O)N2CCC[C@@H]2CSC)ccc1C 181975123 AXBDYNKVSXDDQT-OAHLLOKOSA-N 292.448 3.917 0 50 CHAA Fc1c(Cl)cccc1-c1noc(C2CCC2)n1 358922441 JTBRBXDCKFLDFD-UHFFFAOYSA-N 252.676 3.797 0 50 CHAA CC(C)n1nc(-c2ccco2)nc1[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 822288490 SJOZXMLTFKUVCT-OPTZYUCBSA-N 283.375 3.879 0 50 CHAA CCn1nc(C)c(CNc2ccc3occc3c2)c1C 585137163 KVWBFVGMMIJNGU-UHFFFAOYSA-N 269.348 3.878 0 50 CHAA Cc1ccc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1 49924 XBSZQECKGPIVNV-WJDWOHSUSA-N 277.323 3.648 0 50 CHAA CCc1cccc(CC)c1NC(=O)N1CCCCC1 397250 HYDYAYQGFPGPEW-UHFFFAOYSA-N 260.381 3.829 0 50 CHAA CCc1noc(C)c1C(=O)Nc1cccc(Cl)c1C 13325680 HOUHCJRYAXYKJE-UHFFFAOYSA-N 278.739 3.760 0 50 CHAA O=C(O)c1c2c(nc3ccccc13)CCCCCC2 19792354 IDHKDXPCZXZWOZ-UHFFFAOYSA-N 255.317 3.592 0 50 CHAA C[C@@H](C[C@@H]1CCOC1)NCc1ccccc1-c1ccncc1 2325738538 LZDRELCXUAJBFL-HOTGVXAUSA-N 296.414 3.653 0 50 CHAA Cc1cc(COC(=O)[C@H](F)CC2CCCCC2)ccn1 856935609 DCZXOIFUWOSSFT-OAHLLOKOSA-N 279.355 3.742 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1 29314 IYDLXJKXXFJVDU-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 57024 ADRFTNFHVKVATK-UHFFFAOYSA-N 256.179 3.664 0 50 CHAA COc1ccc(NC(=O)c2ccccc2Cl)c(OC)c1 126065 SINZCIGNCGXPIB-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA Cc1cc(Cl)c(C(=O)N[C@H](C)C2CC2)cc1Cl 283611 AXTBBWABUSUUBN-MRVPVSSYSA-N 272.175 3.830 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1 369207 VUJUXUVDGRJDLR-DLBZAZTESA-N 279.339 3.631 0 50 CHAA CC(=O)c1cccc(NC(=O)COc2cc(C)cc(C)c2)c1 587202 NZQDJUJYXXEISZ-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA O=C(Nc1ccncc1)Nc1ccc(F)c(Cl)c1 609627 XMQYRMBCLPZAHX-UHFFFAOYSA-N 265.675 3.518 0 50 CHAA CCOc1cccc(NC(=O)Nc2cccc(F)c2)c1 447942 SVECWWSBNGNZGH-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA CCOc1ccccc1C(=O)Nc1cc(F)ccc1C 3407245 VVCZRKKITUMWRG-UHFFFAOYSA-N 273.307 3.785 0 50 CHAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccnc1 4750245 HHTRTDRSLXKLSV-CQSZACIVSA-N 290.750 3.531 0 50 CHAA CSc1ccccc1NC(=O)Cc1cccs1 8169653 JHNHRJLNPCJCNS-UHFFFAOYSA-N 263.387 3.651 0 50 CHAA c1ccc([C@H]2OCC[C@H]2Nc2ncnc3ccsc23)cc1 225442271 LQUCTSYWKDDHMN-TZMCWYRMSA-N 297.383 3.633 0 50 CHAA CCc1cs/c(=N/c2ccc(F)cc2)n1CC 102265022 PWGBKHSWJSJJOX-FYWRMAATSA-N 250.342 3.503 0 50 CHAA O=C(CC(=O)C(F)(F)F)c1ccc(Cl)cc1Cl 100503230 MFGWGSLMYPLKRX-UHFFFAOYSA-N 285.048 3.698 0 50 CHAA COCCCn1ccnc1-c1c(F)ccc(Cl)c1F 67821466 PGXNWBRWBCLRGQ-UHFFFAOYSA-N 286.709 3.518 0 50 CHAA COc1cccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)c1 328631427 QWYJAUZTUQVHLX-IEBWSBKVSA-N 297.398 3.563 0 50 CHAA CCc1cccc(CC)c1NC(=O)[C@@H]1OCC[C@@H]1C(C)C 288021663 CDGMJUGKFVSSHR-NVXWUHKLSA-N 289.419 3.811 0 50 CHAA c1ccc(Oc2ccc(-c3nc([C@H]4CCOC4)no3)o2)cc1 96136052 HEHZIZMSRDCCIX-NSHDSACASA-N 298.298 3.626 0 50 CHAA O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCCCC[C@H]1c1ccncc1 249322447 RRHJRAJDVDDSET-DKIMLUQUSA-N 298.430 3.962 0 50 CHAA CCCCN1CC[C@@](OC(=O)CC)(c2ccccc2)[C@H]1C 255982138 JWNRFLRVCDPGEC-QAPCUYQASA-N 289.419 3.729 0 50 CHAA CC(C)(C)OC(=O)Nc1nc2[nH]ccc2cc1Cl 66054452 MESCCEJMHUSKCH-UHFFFAOYSA-N 267.716 3.563 0 50 CHAA in-vitro C[C@H](Nc1cnn(CC(F)F)c1)c1ncc(C(C)(C)C)o1 186310556 NLGFRAFAEHWIOO-VIFPVBQESA-N 298.337 3.607 0 50 CHAA Cc1csc(-c2cccc(OC[C@@H]3CCOC3)c2)n1 170652143 QFDFUUATPHDBJP-GFCCVEGCSA-N 275.373 3.534 0 50 CHAA Cc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)o1 315298 UPFQGLSRQIVMNB-JYRVWZFOSA-N 287.702 3.586 0 50 CHAA COCCNCCCCOc1ccc(C(C)C)c(C)c1 3000904 DRSZOWPHNVOCCA-UHFFFAOYSA-N 279.424 3.513 0 50 CHAA COc1ccc(CNC2CCCCCCC2)c(OC)c1 4986715 XWRAYRVOEFSWGT-UHFFFAOYSA-N 277.408 3.906 0 50 CHAA O=C(c1ccncc1)N1CCC[C@@H](CCc2ccccc2)C1 12054641 YBYJUUNJQGOJEZ-KRWDZBQOSA-N 294.398 3.567 0 50 CHAA COc1ccccc1/C=C/CNc1ccccc1F 16663267 RISIGZMUYWNZSL-SOFGYWHQSA-N 257.308 3.960 0 50 CHAA COc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1 189900 DVQVVTZQSAHKOZ-UHFFFAOYSA-N 284.286 3.916 0 50 CHAA biogenic Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1 55543184 HRSTWOYEDHKWAG-UHFFFAOYSA-N 292.835 3.724 0 50 CHAA CN(CCc1ccncc1)Cc1c(F)cccc1Cl 60474007 YBKFFZBVTZQFJF-UHFFFAOYSA-N 278.758 3.549 0 50 CHAA C[C@H](COC(=O)[C@@H](C)c1cccs1)C1CCC1 2325875683 ZPSAYPRAMHCYJU-MNOVXSKESA-N 252.379 3.831 0 50 CHAA CCN(CC)c1ccc(C(=O)Nc2cccc(F)c2)cc1 60764 LAKVKBJIBAZHNO-UHFFFAOYSA-N 286.350 3.924 0 50 CHAA Cc1ccc(CN2CCN(c3ccccc3C)CC2)cc1 282539 ZYAZZVUWVMLTBW-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA CN(C(=O)c1ccc(Br)cc1)C1CCCCC1 305089 KCWXFDHLLVGOJH-UHFFFAOYSA-N 296.208 3.854 0 50 CHAA COc1ccccc1NC(=O)[C@H](C)Oc1ccc(C)cc1C 364888 DDWZZQQDYICXIV-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA CCC(=O)Nc1c(-c2ccc(C)cc2)nc2ccc(C)cn12 373955 IYUZKWKKGSCNAL-UHFFFAOYSA-N 293.370 3.967 0 50 CHAA O[C@H](c1ccccc1)c1ccc([C@H](O)c2ccccc2)cc1 1622469 LTOKTCJUEYLBCU-WOJBJXKFSA-N 290.362 3.850 0 50 CHAA Cc1ccc(OCCNC2CCCC2)c(Cl)c1 2844261 NGFAJAFERFVQCD-UHFFFAOYSA-N 253.773 3.559 0 50 CHAA O=C(O)c1sc(-c2ccccc2)nc1C(F)(F)F 4073483 YQIRASZRRDKWSG-UHFFFAOYSA-N 273.235 3.527 0 50 CHAA Cc1cc(C)cc(NC(=O)CCN2C[C@@H](C)C[C@H](C)C2)c1 4724649 OCLHVHHCVCPPFH-HOTGVXAUSA-N 288.435 3.610 0 50 CHAA Cc1ccc2nsnc2c1NC(=O)CCc1ccccc1 4873015 IVRYAYLCJOSSKU-UHFFFAOYSA-N 297.383 3.571 0 50 CHAA Cc1sc(NC(=O)C2CCC2)nc1-c1ccccc1 7800077 CGMLCNODKGCJTM-UHFFFAOYSA-N 272.373 3.857 0 50 CHAA CCOc1cc(CN(C)C2CCCCC2)ccc1OC 23281425 DRAHAXUOWVKZEZ-UHFFFAOYSA-N 277.408 3.858 0 50 CHAA C[C@@H](CN(C)Cc1ccccc1)C(=O)c1ccccc1 53934922 OIVGLKASIPOPKY-HNNXBMFYSA-N 267.372 3.637 0 50 CHAA Cc1cc2nc(-c3cc4ccccc4oc3=O)[nH]c2cc1C 4512589 PFXLYRWGECOECL-UHFFFAOYSA-N 290.322 3.953 0 50 CHAA CCCc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 7402302 ARWDXNNXCSAELT-UHFFFAOYSA-N 293.363 3.579 0 50 CHAA O=C(c1cc(-c2cccc(F)c2F)c[nH]1)N1CCCCC1 426530488 QCTVPFXMJGFQII-UHFFFAOYSA-N 290.313 3.586 0 50 CHAA COc1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)c(C)c1 426474249 KVLZORGVYQDJPT-UHFFFAOYSA-N 298.386 3.625 0 50 CHAA O=C(Nc1ccc(Cl)c(F)c1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 243915024 BLVRXTQZLSIEME-KUCHZILPSA-N 279.742 3.710 0 50 CHAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ccncc1 249234504 LHQRDAMNCVMUJH-LLLHUVSDSA-N 284.403 3.571 0 50 CHAA Nc1ncc(Br)cc1-c1ccc(Cl)cc1 498035860 NVTYGTIWCKATFL-UHFFFAOYSA-N 283.556 3.747 0 50 CHAA CCOc1ncc(Cl)cc1OCc1ccccc1 65337502 BCAHLCQXFXIFIX-UHFFFAOYSA-N 263.724 3.713 0 50 CHAA in-vitro Cc1ccc(NC(=O)COc2ccccc2Cl)cc1 486856 XLUYLHANNYXMBA-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA Nc1cc(Br)ccc1OCc1ccccc1 14630932 IZHINVQVLJRNDV-UHFFFAOYSA-N 278.149 3.610 0 50 CHAA CCOc1ccc2[nH]c(Cc3ccccc3)nc2c1 15686651 KQHMYWFTPPMTMS-UHFFFAOYSA-N 252.317 3.552 0 50 CHAA Cc1ccc(CN2CCN([C@H]3CCC[C@H](C)C3)CC2)cc1 19831616 KUMNLLUQVVTQEH-HKUYNNGSSA-N 286.463 3.691 0 50 CHAA CC(C)C1(C)CCN(Cc2ccc(F)cc2C(=O)O)CC1 565104918 GMXKTABLXRBTMJ-UHFFFAOYSA-N 293.382 3.782 0 50 CHAA Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 139585 YHXYWEFRWVSTRI-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA Cc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1 280343 HMCFVTVUCIZQHO-UHFFFAOYSA-N 255.317 3.644 0 50 CHAA aggregator Fc1ccc2c(c1)[nH]c1ncnc(Nc3ccccc3)c12 1875361267 RBMRXYUZAWWOBH-UHFFFAOYSA-N 278.290 3.994 0 50 CHAA Brc1csc(Oc2ccccc2)n1 38537155 YJESUUGBCWVUTC-UHFFFAOYSA-N 256.124 3.698 0 50 CHAA in-vitro Fc1cccc(CN[C@H]2Cc3ccc(Cl)cc3C2)c1 149495843 FWBDGLOFJJOWIU-INIZCTEOSA-N 275.754 3.736 0 50 CHAA C(=C/c1ccccc1)\CN1CCC[C@H]1c1ccccn1 72146664 HJJRMSMZQPZYJV-OPUMOTSWSA-N 264.372 3.932 0 50 CHAA O=C(Nc1cccc(C2CC2)c1)NC1Cc2ccccc2C1 2325851239 SVZLRPYFAQYKDG-UHFFFAOYSA-N 292.382 3.853 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1Cl 364315 VXJJTBITSFFNCU-LLVKDONJSA-N 275.735 3.746 0 50 CHAA CC(C)c1ccc([C@@H](O)c2nc3ccccc3n2C)cc1 372958 DXNJPMHZAPWHNN-QGZVFWFLSA-N 280.371 3.778 0 50 CHAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cccs1 376572 WPWRRZROVXLQSZ-SNVBAGLBSA-N 275.348 3.869 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)cc2C)cc1 557899 YOPGJWFGFPVRPV-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CCc1ccc(NC(=O)COc2ccc(C)cc2C)cc1 577623 OMVOYBWBHLBWHT-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA COc1ccc(CNC(=O)C[C@H](C)c2ccccc2)cc1 860277 BBCQYMLKCFLNHW-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA biogenic CCCCNCCOc1cccc(Cl)c1Cl 2931005 VRBDVCNKDIYUEW-UHFFFAOYSA-N 262.180 3.762 0 50 CHAA CCNCCC1(c2ccc(OC)c(OC)c2)CCCC1 3155192 BAAYUBJMVUEANU-UHFFFAOYSA-N 277.408 3.515 0 50 CHAA Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1 4887214 WFCQTAXSWSWIHS-UHFFFAOYSA-N 292.334 3.984 0 50 CHAA O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2 4903977 BKPWEVSDHWXMJC-UHFFFAOYSA-N 282.339 3.663 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 6698688 PCNRZEGSQOPSIY-XEZPLFJOSA-N 290.407 3.889 0 50 CHAA Cc1ccc([C@H]2CSCCN2CCc2ccncc2)cc1 112634805 WJKCGVMYZULCIK-GOSISDBHSA-N 298.455 3.723 0 50 CHAA Cc1ccc(Cc2noc([C@@H](C)c3ccccc3)n2)cn1 346123165 QIQWSHPBQILSKV-ZDUSSCGKSA-N 279.343 3.516 0 50 CHAA Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1c(F)ccc(F)c1F 216220356 IHSNSLZIDQEPSS-JTQLQIEISA-N 297.324 3.637 0 50 CHAA COc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)C)cc1 71279429 KPZFTUMQAYCECH-ZDUSSCGKSA-N 285.347 3.596 0 50 CHAA N=c1[nH]cc(-c2ccc(-c3ccc(F)cc3Cl)cc2)[nH]1 426490043 BVSDSFYIQZYINP-UHFFFAOYSA-N 287.725 3.949 0 50 CHAA Cc1nc2ccccc2cc1NC(=O)OC(C)(C)C 95931315 RMKRHOFUUVQKGO-UHFFFAOYSA-N 258.321 3.890 0 50 CHAA Cc1ccc(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c(C)c1 246519403 IMALZTHZQXUOBR-DDHJSBNISA-N 255.361 3.534 0 50 CHAA Cc1cc(C)n(CCN2CCCCC[C@@H]2c2ccco2)n1 265661129 XFRDATIBNSXGPE-MRXNPFEDSA-N 287.407 3.710 0 50 CHAA Clc1ccc(Br)cc1N1CCCC1 65337424 YHSHHIFONFVBHU-UHFFFAOYSA-N 260.562 3.703 0 50 CHAA in-vitro Cc1nn(C(C)(C)C)cc1[C@H](C)Nc1ccnc(C2CC2)n1 274332827 WVNSOMUIWFXNPK-NSHDSACASA-N 299.422 3.787 0 50 CHAA O=C(Nc1cccnc1Cl)C12CC3CC(CC(C3)C1)C2 4403686 IJCMKEARKAADKO-UHFFFAOYSA-N 290.794 3.890 0 50 CHAA Cc1ccc(C)c(N2CCN([C@H]3CC[C@@H](C)C3)CC2)c1 16662629 IWSJNYGMEDQMRG-PBHICJAKSA-N 272.436 3.614 0 50 CHAA C[C@@H](NCc1cnc(C2CC2)o1)c1ccc(C(F)F)nc1 888101258 YVUQKTOYLSIQPH-SECBINFHSA-N 293.317 3.735 0 50 CHAA O=C(O)C[C@@H]1CCCN(Cc2ccc(F)cc2Cl)CC1 299744341 OHACPQISVVAAJH-LLVKDONJSA-N 299.773 3.556 0 50 CHAA FC(F)(F)COc1ccccc1NCc1ccns1 404466369 SSFXKXBYFOGWQU-UHFFFAOYSA-N 288.294 3.696 0 50 CHAA c1ccc2c(c1)CCCC[C@@H]2CNC1([C@@H]2CCOC2)CC1 2325784240 MDCRDXRVPCVPEE-IAGOWNOFSA-N 285.431 3.655 0 50 CHAA Cn1nc(C(F)(F)F)cc1-c1cc2ccccc2[nH]1 2325821312 DWGXNCUFXRCKHS-UHFFFAOYSA-N 265.238 3.587 0 50 CHAA CCn1ncnc1N1CCC[C@@H](CCCc2ccccc2)C1 2325841584 ALMZTUKCHOPCIC-QGZVFWFLSA-N 298.434 3.537 0 50 CHAA c1csc(-c2cc(N3CCOCC3)c3ccccc3n2)c1 88015 PAMYOMQUPSCXST-UHFFFAOYSA-N 296.395 3.800 0 50 CHAA O=Cc1cn(Cc2cccc(F)c2)c2ccccc12 113730 LOQNMLHIQHBGJV-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C 145415 LLARNRFKBUSGFT-UHFFFAOYSA-N 255.745 3.642 0 50 CHAA CCOc1ccc2ccccc2c1CNCc1ccccn1 360648 VALOPOCGWCCTPC-UHFFFAOYSA-N 292.382 3.923 0 50 CHAA CC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1 372249 MNGHLXFZVLRJAW-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA Cc1cc(C)c(NC(=O)OCc2cccnc2)c(C)c1 392576 RQKDIBMAFDQORR-UHFFFAOYSA-N 270.332 3.756 0 50 CHAA c1ccc2[nH]c(CCc3nc4ccccc4s3)nc2c1 407379 YAWFPGQKVNEJNI-UHFFFAOYSA-N 279.368 3.958 0 50 CHAA CCOc1ccc(CNCc2ccc(F)cc2)cc1 4657558 KGAJNHXOKGXDCT-UHFFFAOYSA-N 259.324 3.514 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccn1 4757471 RWSKBKZDQJUXDO-UHFFFAOYSA-N 270.376 3.627 0 50 CHAA CC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 4870279 WGSHCDQHRBKITD-UHFFFAOYSA-N 293.322 3.727 0 50 CHAA C[C@H](CC(C)(C)N1CCCCC1)OC(=O)C(C)(C)C 4957719 VBXXZAWRWWUSQH-CYBMUJFWSA-N 269.429 3.619 0 50 CHAA Cc1cc(C)nc(SC(=O)OCc2ccccc2)n1 2564028 DGAUFTRWMCEXLW-UHFFFAOYSA-N 274.345 3.522 0 50 CHAA Cc1nc2ccc(C(=O)N3CCC[C@@H]3c3ccco3)cc2o1 215873516 YAQCIBDMBCSOKL-CQSZACIVSA-N 296.326 3.707 0 50 CHAA CC(C)(C)OC(=O)N1CC(C/C=C/c2cccc(O)c2)C1 40450029 WOZNRWGSSVOOFJ-GQCTYLIASA-N 289.375 3.662 0 50 CHAA C[C@@H](NCc1ccc(C2CC2)cc1F)c1ccncc1 293228099 ASHISDYJOLHENC-GFCCVEGCSA-N 270.351 3.949 0 50 CHAA CC[C@H](NC(=O)c1cc(C)c(O)c(C)c1)c1cc(C)ccn1 534639303 AVWDMKSOQLHLBW-HNNXBMFYSA-N 298.386 3.594 0 50 CHAA CCCCN(C(=O)OC(C)(C)C)c1cccc(O)c1 261494331 VDCRWFFWNCALOS-UHFFFAOYSA-N 265.353 3.934 0 50 CHAA CN(C)[C@@H]1CCC[C@H](Nc2ccnc3c(F)cccc23)C1 302679184 OFIGVAQPECIACA-QWHCGFSZSA-N 287.382 3.659 0 50 CHAA CC[S@@](=O)[C@@H]1CCCC[C@@H]1N[C@@H]1CCC[C@H](C2CC2)C1 164554149 YLMHAMAONCKVHM-PHSQPZKOSA-N 297.508 3.625 0 50 CHAA Cc1ccc(N2CCC(NC[C@@H](C)CC(C)C)CC2)nc1 585084348 IMMUVDRKDZKVBX-INIZCTEOSA-N 289.467 3.631 0 50 CHAA CC(C)Cc1cc(CNCc2ccc(Cl)s2)on1 1506396276 QDLNUGSQGMTIPI-UHFFFAOYSA-N 284.812 3.878 0 50 CHAA CN(CCN(C)C1CCCC1)Cc1ccc(F)cc1Cl 1506418541 QXCBAXAGZPTBMD-UHFFFAOYSA-N 298.833 3.785 0 50 CHAA c1cn(-c2ccc3scnc3c2)c(-c2cnsc2)n1 1857682345 JISCUPQLFGVCBY-UHFFFAOYSA-N 284.369 3.606 0 50 CHAA Cc1nc(-c2cccc(Br)c2)cs1 158914 GVHUQXQVSWGYSH-UHFFFAOYSA-N 254.152 3.881 0 50 CHAA in-vitro COc1ccc(F)cc1Sc1ccccc1C=O 332502 SWEFIXSLBCPJAH-UHFFFAOYSA-N 262.305 3.798 0 50 CHAA C[C@@H](C(=O)N1CCC[C@H]1c1ccccc1)c1cccc(O)c1 877870889 HPUGOECVQJDOMQ-KDOFPFPSSA-N 295.382 3.859 0 50 CHAA O=C(O)c1ccc(OCCCCc2ccccc2)cc1 40434025 XWCWFMQMZZPALR-UHFFFAOYSA-N 270.328 3.787 0 50 CHAA in-vitro COC(=O)c1ccccc1SNc1ccccc1 139870 RXQDWALLLVIUHZ-UHFFFAOYSA-N 259.330 3.592 0 50 CHAA NCCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1 2325841036 APFRESSFPYQZJY-UHFFFAOYSA-N 291.350 3.560 0 50 CHAA O=C1CS[C@H](c2ccccc2F)N1Cc1ccccc1 72741 GZKXNJUUFCLOMO-MRXNPFEDSA-N 287.359 3.600 0 50 CHAA Cc1ccc(C(=O)N2CCCCCC2)c(Cl)c1 457967 AVKSQHNMPQXVAX-UHFFFAOYSA-N 251.757 3.665 0 50 CHAA CSc1ccccc1C(=O)Nc1cccc([C@H](C)O)c1 35212 ULNGVBWNGWYMAV-NSHDSACASA-N 287.384 3.714 0 50 CHAA CCc1cccc2c(C(=O)O)cc(-c3ccccn3)nc12 3856323 AFSFELQGBPAFLE-UHFFFAOYSA-N 278.311 3.557 0 50 CHAA O=C(O)CCC(=O)NC1CCCCCCCCCCC1 4551754 PMSRFFMENQFVJY-UHFFFAOYSA-N 283.412 3.641 0 50 CHAA Cc1cc(OCCCn2ccnc2)ccc1C(C)C 6404280 HGJYAXWWSHVKJH-UHFFFAOYSA-N 258.365 3.784 0 50 CHAA C[C@H](c1ccccc1)n1ncc2[nH]c(-c3ccoc3)nc21 20600236 BOWPXHNCMRZTAV-LLVKDONJSA-N 278.315 3.629 0 50 CHAA Cc1nn(C)c2[nH]c(-c3ccc4c5c(cccc35)CC4)nc12 48135003 RHAXZFSLBMZPQZ-UHFFFAOYSA-N 288.354 3.524 0 50 CHAA Cc1ccccc1C(=O)CC(=O)c1cc(Cl)ccc1O 196531778 WDPSILGFVFUKMA-UHFFFAOYSA-N 288.730 3.810 0 50 CHAA C[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]1c1ccccc1 266329794 UURAZPSXEZVCSL-WBMJQRKESA-N 271.385 3.510 0 50 CHAA Cc1ccc2c(c1O)N(C)[C@@H]1c3ccccc3C[C@H]21 252494049 NJNRMBJEQZJGPR-HUUCEWRRSA-N 251.329 3.531 0 50 CHAA Cc1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cc(C)n1 534647314 PACSFKWHBNQFQN-MRXNPFEDSA-N 296.414 3.759 0 50 CHAA Cc1cccc([C@@H](NC(=O)CC2CCCC2)C2CC2)n1 584903738 SFQQJSIVUQFTDG-KRWDZBQOSA-N 272.392 3.538 0 50 CHAA CCC[C@H](C(=O)Nc1ccc2c(ccn2C)c1)n1cccc1 952987209 SQQKPXVVLWHZGU-QGZVFWFLSA-N 295.386 3.960 0 50 CHAA Cc1ccc(CNCc2ccc(CO)c(F)c2)cc1Cl 195438913 CITDZUHOANJZOG-UHFFFAOYSA-N 293.769 3.570 0 50 CHAA CC1(C)CC[C@@H]1NC1CCN(Cc2ccc(F)cc2)CC1 793519756 CPUTYPBGSSQQSB-KRWDZBQOSA-N 290.426 3.568 0 50 CHAA C[C@@H](c1ccccn1)N(C)C(=O)c1ccc2scnc2c1 1506402156 UZWVSWAHSLDDOR-NSHDSACASA-N 297.383 3.525 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(O)cc1 1875242884 GQCMHRIFDVWYLJ-UHFFFAOYSA-N 251.285 3.616 0 50 CHAA O=C1S/C(=C\c2cccs2)C(=O)N1c1ccccc1 2312853 ULRGJMCRIVPTEP-XFXZXTDPSA-N 287.365 3.989 0 50 CHAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccco1 475265 ZORKFNLLYZMMEE-GQCTYLIASA-N 296.153 3.916 0 50 CHAA CC1CCC(NC(=O)CCCc2ccccc2)CC1 13329313 LVCMTLHRUBPHAJ-UHFFFAOYSA-N 259.393 3.704 0 50 CHAA CC[N+](CC)=c1scc(-c2ccc(Cl)cc2)s1 15636144 VIJUMKKLYBNBHK-UHFFFAOYSA-N 284.857 3.942 0 50 CHAA O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1 1677825 NQBWNECTZUOWID-MZXMXVKLSA-N 264.324 3.956 0 50 CHAA biogenic,in-vitro Cc1ccc([C@@H](C)n2ccnc2-c2ccc(C)o2)cn1 1875250031 SFNCACIQASOEJG-CYBMUJFWSA-N 267.332 3.764 0 50 CHAA COc1ccccc1O[C@H](C)C(=O)Nc1c(C)cccc1C 301758 CNSLEHVVJCKNGG-CQSZACIVSA-N 299.370 3.718 0 50 CHAA CC[C@H](C)c1ccc(OC)c(-c2csc(N)n2)c1 3722556 ZPBGGIKBTMCUDF-VIFPVBQESA-N 262.378 3.914 0 50 CHAA in-vitro c1ccc(CCN2CC[C@@H](Cc3ccccc3)C2)cc1 1201602794 BXTHSVLAMOIMDH-IBGZPJMESA-N 265.400 3.794 0 50 CHAA CCc1cc(=O)oc2cc(OC(C)C)c(Cl)cc12 314842 PBPRCGKGGWAGFS-UHFFFAOYSA-N 266.724 3.796 0 50 CHAA CCOc1ccccc1NC(=O)[C@H](CC)Oc1ccccc1 579883 QYZKHAFHJQEQTP-INIZCTEOSA-N 299.370 3.881 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)c1nc2ccccc2s1 613708 JALAFQNXSHMXHJ-NSHDSACASA-N 294.379 3.888 0 50 CHAA CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12 898013 KDXVVZMYSLWJMA-UHFFFAOYSA-N 270.284 3.754 0 50 CHAA biogenic,in-vitro CC(=O)Nc1cccc(NC(=O)c2cc(C)cc(C)c2)c1 3553802 FKDBQWQSVIKLIL-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA O=C(O)c1ccc(N=Cc2ccc3c(c2)CCC3)cc1 4582368 ISHXWIASDNUHIL-UHFFFAOYSA-N 265.312 3.624 0 50 CHAA Cc1ccc2cc(C)c(NCc3ccncc3)nc2c1 4797639 JNVKVAHUOLPBIX-UHFFFAOYSA-N 263.344 3.859 0 50 CHAA Cc1cc(O)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 6556532 GZDMBGNCLPSXDC-UHFFFAOYSA-N 280.323 3.706 0 50 CHAA biogenic Cc1ccc(COc2ccc(Cl)cc2C(=O)O)cc1 7603879 KDGZTOMMIUXVDJ-UHFFFAOYSA-N 276.719 3.926 0 50 CHAA CC(C)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 100559763 OJCCLXSLFFUQLD-NXNVCVFFSA-N 295.382 3.512 0 50 CHAA COc1cc(-c2cccc3cccnc23)cc(OC)c1OC 65406280 YFXJBTFHKSJVRC-UHFFFAOYSA-N 295.338 3.928 0 50 CHAA OC1=C(Br)CCCC=C1c1ccncc1 22591843 RZTYTEOFBGNXAJ-UHFFFAOYSA-N 266.138 3.813 0 50 CHAA Cc1cn(Cc2nc(-c3ccccc3Cl)oc2C)cn1 67910446 LQDHESDGRWNHBQ-UHFFFAOYSA-N 287.750 3.857 0 50 CHAA O=C(Nc1ccccc1)N1CCCC[C@@H]1c1cccnc1 205579 VEOMAYPGEUGWOU-MRXNPFEDSA-N 281.359 3.841 0 50 CHAA biogenic COC(=O)c1cccc(COc2cccc(Cl)c2)c1 373396 XTXRIHVPZBPOMF-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA Cc1ccccc1O[C@H](C)c1nc(-c2cccnc2)no1 1066181 MBUVBDXWRKZHHE-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA CC(C)(C)Nc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1 4947387 XYKRYUFUYDCUFM-UHFFFAOYSA-N 294.447 3.503 0 50 CHAA biogenic CC(C)(C)c1cccc(OCc2nc(CC3CC3)no2)c1 72142995 XLSFEIPIFMWTFE-UHFFFAOYSA-N 286.375 3.899 0 50 CHAA Cc1cc(C)cc([C@H](N)[C@@H](N)c2cc(C)cc(C)c2)c1 34050831 POWCVEXEFGJWNW-ROUUACIJSA-N 268.404 3.620 0 50 CHAA Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1C 72119412 HBBZJJTXAWFTMB-CQSZACIVSA-N 283.375 3.555 0 50 CHAA CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3N)cc1 47218871 ZWZWJABZNNTAJU-OAHLLOKOSA-N 269.392 3.506 0 50 CHAA CN(C)C(=O)Cc1ccc(-c2cccc3ncccc23)cc1 426740633 VTOGJIPVXKCARH-UHFFFAOYSA-N 290.366 3.533 0 50 CHAA CCCc1nc(C(=O)N2CCC[C@H]2c2ccco2)cs1 91793271 WMJUHCJPWFMJOD-LBPRGKRZSA-N 290.388 3.666 0 50 CHAA Cc1cc([C@@H]2CCCCN2CCc2ccccc2)no1 97307471 ZKPOGZUCUBAJBR-KRWDZBQOSA-N 270.376 3.753 0 50 CHAA O=C(NC1(c2ccccc2)CC1)OCc1ccccc1 77032251 PCIOJNFEBGVQOO-UHFFFAOYSA-N 267.328 3.602 0 50 CHAA in-vitro CCCC[S@](=O)Cc1nc(-c2ccsc2)oc1C 86967403 HYHMMABZIBQJBZ-GOSISDBHSA-N 283.418 3.760 0 50 CHAA FC(F)(F)c1cc(Cl)cnc1Br 95763652 GDQVCXJOIDBNRP-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA in-vitro Cc1ccc(N[C@@H](C)c2nnnn2C2CCCCC2)cc1C 189727691 SAPCWHLDPHJOAS-AWEZNQCLSA-N 299.422 3.968 0 50 CHAA COc1ccccc1CSc1nc2ccccc2[nH]1 202647 WLGDHWVTVNQGOE-UHFFFAOYSA-N 270.357 3.864 0 50 CHAA CCCc1cnc(C)nc1N[C@H](C)c1nc(C)cs1 1529179112 VLPHLKAYVGFPNH-SNVBAGLBSA-N 276.409 3.676 0 50 CHAA CCCn1nc(C)cc1NC(=O)CCCc1cccs1 1529101344 DZICMWDMWKBOQY-UHFFFAOYSA-N 291.420 3.624 0 50 CHAA S=C(Nc1ccccn1)Nc1ccccc1Cl 5933945 ZRDDWFAJQXEXAI-UHFFFAOYSA-N 263.753 3.544 0 50 CHAA in-vivo CC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 12936643 KWZUXCKSSBURMI-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA COc1ccc(CCC(=O)Nc2ccc(OC)cc2C)cc1 13327061 MEGYJCLXOCYQTN-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA CCc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1 176741 AOUOWHHUOFUDFB-UHFFFAOYSA-N 278.355 3.594 0 50 CHAA C[C@H](CCc1c[nH]c2ccccc12)N[C@H]1CC[C@H](F)C1 1875269489 GMQOJMVEJSJYJD-SNPRPXQTSA-N 274.383 3.969 0 50 CHAA CCc1cccc(C)c1NC(=O)c1ccc(OC(C)=O)cc1 49668 PYXXYBUPCWUTJG-UHFFFAOYSA-N 297.354 3.735 0 50 CHAA CSc1nnc(-c2cccs2)n1-c1ccccc1 352111 FEWUYZDKDGLMCJ-UHFFFAOYSA-N 273.386 3.718 0 50 CHAA COc1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1 439315 MCVYHRHZCKRBAM-CYBMUJFWSA-N 269.344 3.828 0 50 CHAA Cc1ccc(NC(=O)C2CCCC2)c(Br)c1 473353 QTXQWVFEPJWDSF-UHFFFAOYSA-N 282.181 3.886 0 50 CHAA COc1cccc(NC(=O)c2cc(C)ccc2C)c1 514599 KEIHTHOYGRJROM-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1 611367 HEUVLNFIDWHNGA-UHFFFAOYSA-N 283.331 3.545 0 50 CHAA Cc1ccc(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 620053 FOKGSTRHETVAOS-ZIAGYGMSSA-N 277.433 3.592 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)c1cccc(C)c1 2873944 DPUHLSJUSLJJKJ-QGZVFWFLSA-N 267.372 3.746 0 50 CHAA CCOc1ccc(NC(=O)CCc2ccc(C)o2)cc1 2890815 RUYGGCOFCNXNQY-UHFFFAOYSA-N 273.332 3.558 0 50 CHAA Cc1ccc(NC(=O)c2c(C)noc2C)cc1Cl 3533493 WTHLSYYKQOKTNL-UHFFFAOYSA-N 264.712 3.506 0 50 CHAA CC(C)c1nccn1Cc1nc2ccccc2s1 135532493 FVITUXUUABTJGS-UHFFFAOYSA-N 257.362 3.665 0 50 CHAA C[C@@H]1Cc2ccccc2CN1CCCC(=O)OC(C)(C)C 225519187 AFYLARMYIVYNDO-CQSZACIVSA-N 289.419 3.555 0 50 CHAA COc1ccc(Cl)cc1C[C@@H]1C(=O)Nc2ccccc21 101014637 OTXYFXMFWADZGW-ZDUSSCGKSA-N 287.746 3.627 0 50 CHAA C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1 1420937 XWQHNQKTYBQNKM-SNVBAGLBSA-N 275.735 3.537 0 50 CHAA CO[C@H]1CCCN(CC(c2ccccc2)c2ccccc2)C1 507486912 QEMOWWCRAMCIBF-IBGZPJMESA-N 295.426 3.929 0 50 CHAA Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1C 72117513 YKEGDYBYCJUHGP-AWEZNQCLSA-N 297.402 3.729 0 50 CHAA COc1cc(F)cc(-c2nc(C)nc3ccsc23)c1 1241026608 KPEKQICXNKZNCO-UHFFFAOYSA-N 274.320 3.814 0 50 CHAA Cc1ccn(-c2cc(Cl)ccc2C(=O)C(F)(F)F)n1 100074909 YNKKCYYJEALSKL-UHFFFAOYSA-N 288.656 3.579 0 50 CHAA in-vitro CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccsc1 170618941 VUDFHXJGJLPANW-GFCCVEGCSA-N 276.386 3.507 0 50 CHAA CCc1nnc(NCc2ccc(C(C)(C)C)cc2)o1 95378289 NJUZGYCKODHQBA-UHFFFAOYSA-N 259.353 3.542 0 50 CHAA COc1ccccc1O[C@H](C)C(=O)c1ccc(C)cc1 476405 QZHLRQRQVQEYGS-CYBMUJFWSA-N 270.328 3.654 0 50 CHAA CCc1noc(NC(=O)c2cc(C)ccc2Cl)c1C 1529172136 JUMZQCJYWZROMJ-UHFFFAOYSA-N 278.739 3.760 0 50 CHAA CC(=O)c1ccnc(-c2ccc(O)c(OC(F)(F)F)c2)c1 1772706336 NQTUTSASKPABAG-UHFFFAOYSA-N 297.232 3.555 0 50 CHAA CC(C)(C)c1ccc(I)cc1 2169275 WQVIVQDHNKQWTM-UHFFFAOYSA-N 260.118 3.589 0 50 CHAA in-vitro CCc1n[nH]c(=O)c(-c2nc([C@H](C)CC)cs2)c1CC 130403657 TXTKWWQKQVCYPK-SECBINFHSA-N 291.420 3.532 0 50 CHAA Cc1ccc(NC(=S)Nc2ccccc2)cc1F 54640 SSOUODARWBLXKL-UHFFFAOYSA-N 260.337 3.943 0 50 CHAA Cc1c(Cl)cccc1NC(=S)NC(=O)CC(C)(C)C 150275 ZWUZSGXGXDUWLB-UHFFFAOYSA-N 298.839 3.898 0 50 CHAA CC(C)c1ccc2oc(-c3ccc(N)cc3O)nc2c1 178812 JDWSEMWLYVWBOG-UHFFFAOYSA-N 268.316 3.906 0 50 CHAA C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1 197996 WWKHLSANYDLDKY-UHFFFAOYSA-N 289.382 3.852 0 50 CHAA C[C@H](Sc1ccccn1)C(=O)Nc1cccc(Cl)c1 611702 YRLNKYNUUCOZJH-JTQLQIEISA-N 292.791 3.854 0 50 CHAA CC(=O)c1ccccc1NC(=O)c1ccccc1Cl 2546461 BAXNPZKGYCIBFS-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA CC(C)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 2990139 UIBNLKOODFRJCP-GJZGRUSLSA-N 289.419 3.978 0 50 CHAA CC1(C)[C@@H](c2nc3ccccc3[nH]2)CC[C@@]1(C)C(=O)O 3613692 CBFUDFNIKRRVDP-HWPZZCPQSA-N 272.348 3.557 0 50 CHAA OCCN1CCC[C@H](c2ccccc2)[C@H]1c1ccccc1 4777646 HIQQFDVZPBVYFL-RTBURBONSA-N 281.399 3.600 0 50 CHAA CCOCCOc1ccccc1C(=O)Nc1cccc(C)c1 9824755 PXAZADQVVUPLPW-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA O=C(O)c1cccc(-c2ccccc2OC(F)(F)F)c1 21950835 WEIWIUNVLRWUGF-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA COc1ccccc1-c1ccc([C@@H](C)NCC[C@@H](C)O)cc1 119023234 ONNMVJSUZHQYGX-HUUCEWRRSA-N 299.414 3.784 0 50 CHAA Cc1cccnc1NCCn1cnc(-c2ccccc2)c1C 65422991 SEUVALMEPDVTFG-UHFFFAOYSA-N 292.386 3.674 0 50 CHAA CN(Cc1cccc(-n2cccn2)c1)Cc1cccs1 65408467 WMXOWPAFJCDFSS-UHFFFAOYSA-N 283.400 3.566 0 50 CHAA COc1ccccc1-c1noc([C@@H](C)N[C@H]2C=CCCC2)n1 253431108 TZYTXXYUILMGCZ-OLZOCXBDSA-N 299.374 3.505 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccncc1)N2 216017244 YZFLWQYXBOQANK-KBRIMQKVSA-N 266.344 3.634 0 50 CHAA Fc1ccc(NCc2ccccc2Br)cn1 125156373 FVQFYJJSMUDTRH-UHFFFAOYSA-N 281.128 3.595 0 50 CHAA CCCCn1ncnc1Cc1ccc(C(F)(F)F)cc1 91562799 WRRFQOJLHQOZTJ-UHFFFAOYSA-N 283.297 3.688 0 50 CHAA F[C@@]1(Br)[C@H]2[C@H]1[C@@H]1[C@H]3C=C[C@@H]([C@@H]1C21CC1)C31CC1 245246845 PQVHWNNEXXKKEF-CRBHFLHKSA-N 295.195 3.915 0 50 CHAA Cc1ccccc1[C@H](O)c1ccc(Br)cc1 37464423 ZSFDPTJAQOQSJI-CQSZACIVSA-N 277.161 3.839 0 50 CHAA in-vitro Cc1ccccc1/C=C1/CCn2c1nc(=O)c1ccccc12 5021762 VZFDNQHBTQNDRC-QINSGFPZSA-N 288.350 3.649 0 50 CHAA CCCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 5093896 LLQJCZMGRGBONX-UHFFFAOYSA-N 263.425 3.899 0 50 CHAA CC1(C)C[C@@H](NC(=O)c2ccccc2F)c2ccccc2O1 11117858 CXUAQRSNQKGSBF-OAHLLOKOSA-N 299.345 3.858 0 50 CHAA C[C@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 13222783 BJEYLKDTFXEJTP-LLVKDONJSA-N 276.343 3.785 0 50 CHAA Cc1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1 15952629 QPAUSEFRWOAHNY-UHFFFAOYSA-N 275.375 3.686 0 50 CHAA Cc1ccccc1NS(=O)(=O)Cc1cccc(Cl)c1 16579638 AQTKAMBMHGORQL-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1 27093 AHEMFMCEBIJRMU-UHFFFAOYSA-N 267.719 3.859 0 50 CHAA in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 3814413 BTTWKVFKBPAFDK-LOVVWNRFSA-N 290.447 3.671 0 50 CHAA endogenous,in-man Cc1cc(CN2CCN(c3ccc(F)cc3)CC2)cs1 57992732 OGPIIQNISNHCMS-UHFFFAOYSA-N 290.407 3.518 0 50 CHAA O=C(NCCc1cccc(Cl)c1)C1CCCCC1 375735 OQUZICRBFICEIY-UHFFFAOYSA-N 265.784 3.579 0 50 CHAA O=C(NCc1ccco1)c1ccc(Cl)cc1Cl 54853 VBEWTNMSLDIDGT-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Cc2ccccc2)c(C)c1 295691 HWANKRMGNFVUSU-HNNXBMFYSA-N 267.372 3.723 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@@H](C)C2)cc1Cl 401798 PJRZIARRIQVSQX-SNVBAGLBSA-N 266.772 3.912 0 50 CHAA CC(C)CC(=O)Nc1ccc(NC(=O)CC(C)C)cc1 475177 DGSPSQDXWDZDTQ-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA COc1cc(C(=O)Nc2ccc(C)cc2)c2ccccc2n1 477215 QGPGJEAQJNMKJX-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA Oc1ccc(-c2csc(NCc3ccco3)n2)cc1 813369 GQFSIHBLKPAWTG-UHFFFAOYSA-N 272.329 3.721 0 50 CHAA O=C(NCCCCc1ccccc1)c1cccs1 2496857 ADYXWQBCSLCTGH-UHFFFAOYSA-N 259.374 3.501 0 50 CHAA Cc1ccc(OCCC(=O)Nc2ccc(F)c(F)c2)cc1 2828095 CWUFYDWGXSETNM-UHFFFAOYSA-N 291.297 3.681 0 50 CHAA CC[C@H](NC(=O)c1cccc(OC)c1)c1ccc(C)cc1 6742310 ZJHPQLLVDGPNJV-KRWDZBQOSA-N 283.371 3.885 0 50 CHAA CCOC(=O)N1C=C[C@H]2[C@H](C=C1)[C@H]1O[C@H]2c2ccccc21 104277519 YECGKMIPCCMBRM-VGWMRTNUSA-N 283.327 3.545 0 50 CHAA C[C@@H](OC(=O)c1cc(Cl)c(Cl)[nH]1)c1cccnc1 113472890 AWUHFKNLFNEEAU-SSDOTTSWSA-N 285.130 3.635 0 50 CHAA COc1ccc(CN(C)[C@H](C)c2ccccn2)c(C)c1C 65429822 GIVSZZCCKXCVCK-OAHLLOKOSA-N 284.403 3.900 0 50 CHAA Cc1cc(C(=O)N[C@@H](C)CCc2ccccc2)cs1 1457145 VBUJCQRANWQYHF-LBPRGKRZSA-N 273.401 3.808 0 50 CHAA Cc1cc(C)cc(O[C@H](C)C(=O)N[C@H](C)c2ccccc2)c1 2764565 MGBSIWLJAHVNTM-HZPDHXFCSA-N 297.398 3.948 0 50 CHAA C=Cc1cccc(-c2nccn2-c2cccc(CN)c2)c1 77392409 DIPNFODLJQWMIT-UHFFFAOYSA-N 275.355 3.641 0 50 CHAA CO[C@H](C)c1ccc(-c2nc(C)nc(C)c2C)cc1 216195501 XARQKXQNPJXNNO-GFCCVEGCSA-N 256.349 3.776 0 50 CHAA CC(C)c1ccc(C(=O)NC[C@@H]2CCc3ccccc32)cn1 435005901 SKYYFTLWHYCNMZ-HNNXBMFYSA-N 294.398 3.665 0 50 CHAA CCCn1cc(CN[C@@H]2CCCc3c(F)cccc32)cn1 449352987 XNQVZEMLSNJOCP-QGZVFWFLSA-N 287.382 3.599 0 50 CHAA O=C(CCC1CCCC1)Cn1ccc2sccc2c1=O 160494467 TZYVRKAOEIZLTK-UHFFFAOYSA-N 289.400 3.603 0 50 CHAA CC(C)Oc1ccc(-c2ccc([C@@H](C)N(C)C)cc2)nn1 426618352 OOLRMDCSSNSKJS-CYBMUJFWSA-N 285.391 3.553 0 50 CHAA O=Cc1cc(F)ccc1-c1ccc(F)c(F)c1F 236165080 YOZNMWQSXWWLNI-UHFFFAOYSA-N 254.182 3.723 0 50 CHAA CCSc1ccccc1NC(=O)N1CC=C[C@H]1CC 97766425 RRUGSPCYXBTUOE-GFCCVEGCSA-N 276.405 3.981 0 50 CHAA CCCCN(Cc1cccnc1)C(=O)c1cccn1C1CC1 952975429 ITLRLTMCMCKYNG-UHFFFAOYSA-N 297.402 3.661 0 50 CHAA C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N(C)C1CCCCC1 170628919 PWWUTIDGFCHZIF-IJEWVQPXSA-N 281.440 3.761 0 50 CHAA COc1ccc(-c2ccc3c(O)nccc3c2)cc1 1506396805 JIBPLLUKFWFLSO-UHFFFAOYSA-N 251.285 3.616 0 50 CHAA Cc1c(C(=O)NCCc2ccc(F)cc2)oc2ccccc12 5465754 MQVKNLACUBZBOL-UHFFFAOYSA-N 297.329 3.853 0 50 CHAA C[C@H](CC(=O)n1nnc2ccccc21)CC(C)(C)C 5722913 KPRYTQCTOGKYNY-LLVKDONJSA-N 259.353 3.534 0 50 CHAA Cc1cc2cc(CN[C@H]3CCCc4oc(C)nc43)ccc2[nH]1 926417113 HIPYZHVYJUZQRO-INIZCTEOSA-N 295.386 3.940 0 50 CHAA c1ccc(NCCCNC2C[C@@H]3CC[C@H](C2)S3)cc1 863984678 YOAJYUWGMRPJAF-MQVJKMGUSA-N 276.449 3.505 0 50 CHAA Cc1cc(NC(=O)c2nccn2C)c(Cl)cc1C1CC1 1875299677 RQSFHRFEBPNJIS-UHFFFAOYSA-N 289.766 3.512 0 50 CHAA Cc1ncsc1CCN(C)[C@@H]1CCC(C)(C)C1 352402787 PSCRTQMNXHASJK-GFCCVEGCSA-N 252.427 3.505 0 50 CHAA CC(C)Nc1nc(-c2cccnc2)nc2ccccc12 119441 ORGXSJFEEXPTHI-UHFFFAOYSA-N 264.332 3.512 0 50 CHAA O=C1CS[C@@H](c2ccccc2F)N1c1ccccc1 179903 BIJMVHAQPBYXNT-HNNXBMFYSA-N 273.332 3.604 0 50 CHAA CC(C)c1ccc(OCc2nc(-c3cccnc3)no2)cc1 303350 DPNUKEVDPQWWAU-UHFFFAOYSA-N 295.342 3.834 0 50 CHAA biogenic CC[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 443956 FNZRAZGXSLEOCO-KRWDZBQOSA-N 267.372 3.805 0 50 CHAA CCCC(=O)Nc1ccccc1NC(=O)Cc1ccccc1 467843 YKDQTCYDTXXWLH-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA Cc1ccc(NC(=O)CC(C)C)c(NC(=O)CC(C)C)c1 475317 BRCSIWBZCSVETJ-UHFFFAOYSA-N 290.407 3.964 0 50 CHAA CCCCC[C@H](C)NC(=O)c1ccc(OCC)cc1 4113277 WVQIWFFRWUYLDT-ZDUSSCGKSA-N 263.381 3.784 0 50 CHAA C[C@@H](NC(=O)c1ccco1)c1ccc(Br)cc1 4656412 HOJFFNSNBWCCRS-SECBINFHSA-N 294.148 3.533 0 50 CHAA COc1cc2c(cc1OC)CN([C@H]1CCC[C@@H](C)C1)CC2 4989356 ZQIOKZDDGDLJOJ-CJNGLKHVSA-N 289.419 3.641 0 50 CHAA CCc1cc(C(=O)N[C@@H](C)c2cccc(OC)c2)cs1 6726933 PGWSZDCHTVRFPL-NSHDSACASA-N 289.400 3.810 0 50 CHAA Cc1ccc(-n2nc(C)c(CCc3ccccc3)c2O)cc1 100072432 AQBMSYPXMOKXHL-UHFFFAOYSA-N 292.382 3.980 0 50 CHAA Cc1ccc(Nc2nc(C)c3c(n2)C[C@@H](C)CC3=O)cc1 10156863 NCGFPONOICUTOI-LLVKDONJSA-N 281.359 3.602 0 50 CHAA Cc1cccc(CN(C(=O)c2cccnc2C)C(C)C)c1 55309895 RJLBFNWGQDZDCB-UHFFFAOYSA-N 282.387 3.749 0 50 CHAA COC(=O)Nc1ccc(N[C@H](C)CC(F)(F)F)cc1 129981995 AOQPRRGECSXXTH-MRVPVSSYSA-N 276.258 3.618 0 50 CHAA CC[C@@H](Sc1nccnc1N)c1ccc(F)cc1F 359176698 MJNWAUPQXHJITQ-LLVKDONJSA-N 281.331 3.580 0 50 CHAA CC1(C)CC[C@@H](c2nc(-c3ccc(F)cn3)no2)C1 331638607 XAWAHZFXTFKUJU-SECBINFHSA-N 261.300 3.564 0 50 CHAA Cc1nnc(-c2ccccc2CCOc2ccc(F)cc2)o1 91486661 OCFRFMWGTODEDR-UHFFFAOYSA-N 298.317 3.806 0 50 CHAA CC(C)Cc1noc(-c2ncsc2C(C)C)n1 289712158 BUSUDNAJGZBENH-UHFFFAOYSA-N 251.355 3.515 0 50 CHAA COc1cccc(-c2ccc(F)cc2F)c1OC 725263901 AOQCYJOVQMSJGQ-UHFFFAOYSA-N 250.244 3.649 0 50 CHAA COc1c(F)ccc(C(=O)N[C@@H](C)C2=CCCCC2)c1F 824519544 UJTAORYTCNLJQO-JTQLQIEISA-N 295.329 3.592 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12 669369066 YWEXRSHDLSLXPA-CQSZACIVSA-N 290.366 3.596 0 50 CHAA CC[C@H]1C=CCN1Cc1c[nH]nc1-c1cc(C)ccc1C 952970410 AFQVCMMWLJJPSU-INIZCTEOSA-N 281.403 3.844 0 50 CHAA COc1cccc(OC)c1-c1cccc2cccnc12 1250637717 PBDYTFSPDCLNCI-UHFFFAOYSA-N 265.312 3.919 0 50 CHAA Cc1c(F)ccc(OC[C@@H]2CC3CCN2CC3)c1Cl 1857699297 LQFUYBZOFUFRDB-LBPRGKRZSA-N 283.774 3.651 0 50 CHAA Oc1cc(O)c2sc3nc(-c4ccccc4)ccc3c2n1 5687438 QZEAWIOWNZQMHW-UHFFFAOYSA-N 294.335 3.923 0 50 CHAA CC(C)(C)c1cc(NC(=O)Cc2ccc(Cl)cc2)no1 12381594 BSNZGOWFCPBKOL-UHFFFAOYSA-N 292.766 3.807 0 50 CHAA C[C@@H](c1noc(-c2ccc3c(c2)CCC[C@@H]3N)n1)C1CC1 2325777332 XASZBLIHZLTDHY-BMIGLBTASA-N 283.375 3.586 0 50 CHAA CC(C)NC(=O)c1sc2ccccc2c1Cl 40615 RGEBJRYSJQFCKM-UHFFFAOYSA-N 253.754 3.693 0 50 CHAA Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 346889 AXLRNMNUUKKOLP-UHFFFAOYSA-N 297.379 3.949 0 50 CHAA Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1[C@@H]2O 398880 CEUFYXORISZJGP-ZDUSSCGKSA-N 266.127 3.638 0 50 CHAA COc1ccc(NC(=O)C2CCCCC2)cc1Cl 442835 MMAOSXLFSHVCNP-UHFFFAOYSA-N 267.756 3.867 0 50 CHAA CCCC(=O)Nc1ccccc1NC(=O)c1cccc(C)c1 471626 MIEKNFVTICRJIT-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA Cc1ccc(C)c(OCCCC(=O)NC2CCCCC2)c1 1779886 YPRJFUXYJCGQBC-UHFFFAOYSA-N 289.419 3.911 0 50 CHAA CCCCN(Cc1ccccc1)Cc1cccnc1 2498079 OZESSPKOGXSHQU-UHFFFAOYSA-N 254.377 3.884 0 50 CHAA COc1ccc(-c2nc3ccc(Cl)cc3c(=O)o2)cc1 2834026 IVABDQPDIFGAFI-UHFFFAOYSA-N 287.702 3.517 0 50 CHAA O=C(NC1CCCC1)c1cc(-c2cccc(Cl)c2)on1 3908232 YFQTZIGOORMFOJ-UHFFFAOYSA-N 290.750 3.667 0 50 CHAA Fc1ccc([C@H]2NN=C(Cc3ccccc3)S2)cc1 4018005 UAXNECQCZABDEG-HNNXBMFYSA-N 272.348 3.717 0 50 CHAA COc1ccc(-c2nc(-c3cccc(C)c3)no2)c(OC)c1 4513144 ASBPMFONGAZDNB-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA CN(C)P(=NC(C)(C)CC(C)(C)C)(N(C)C)N(C)C 4521787 DSCJCKAURXOQPX-UHFFFAOYSA-N 290.436 3.832 0 50 CHAA Cc1cccc(C)c1NC(=O)c1ccc(F)cc1F 4810768 DZBGYZHISYTKJO-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA COc1ccc(CCNC2CCCCCCC2)cc1 4989422 CYCRXOZXBZKFMH-UHFFFAOYSA-N 261.409 3.940 0 50 CHAA CC(C)[C@@H](N)c1nnc(SCc2ccccc2Cl)o1 6728924 UIAIXJSXYPXCBV-LLVKDONJSA-N 297.811 3.671 0 50 CHAA CCOCCOc1ccccc1C(=O)Nc1ccc(C)cc1 9824901 PQMJAUAXXCXVNL-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA O=C(CC(=O)c1ccccc1Cl)c1ccccc1O 100019229 LHPUZLSWSLSCEQ-UHFFFAOYSA-N 274.703 3.501 0 50 CHAA biogenic COc1cccc2c1O[C@H]1c3ccccc3O[C@H]2[C@@H]1C 100399659 XIEVWUKEQUCDRJ-GTTSAUCSSA-N 268.312 3.899 0 50 CHAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccccc1)C2 100670345 NTWLHHBGBISWLH-VBQJREDUSA-N 257.377 3.631 0 50 CHAA CC(C)N(CCSc1ccccc1)C(=O)c1ccc[nH]1 55414828 LIOYTVZQAXIFDL-UHFFFAOYSA-N 288.416 3.658 0 50 CHAA CCN(CC)CCNC1(c2cccs2)CCCCC1 22576773 YCJCBAQBXPVVKU-UHFFFAOYSA-N 280.481 3.839 0 50 CHAA O=C(O)CCCN1CCC[C@@H]1c1cccc2ccccc12 116370384 WHBLCPGVLOCKBL-QGZVFWFLSA-N 283.371 3.842 0 50 CHAA Nc1ccc2sc(Cl)c(Br)c2c1 306709554 VAPZYZLOLKJPCV-UHFFFAOYSA-N 262.559 3.899 0 50 CHAA CCOc1ccccc1NC(=O)c1sccc1C 1002337 UWZZCJFPLSTMFO-UHFFFAOYSA-N 261.346 3.708 0 50 CHAA COC1CCN(Cc2ccc(-c3ccco3)cc2)CC1 215375118 JOLXAQGOUKKKTP-UHFFFAOYSA-N 271.360 3.557 0 50 CHAA CC(C)Nc1ccnc(-c2ccc(OC(C)C)cc2)n1 216508693 KHXSKTKXYPBFQX-UHFFFAOYSA-N 271.364 3.751 0 50 CHAA c1ccc(CN2CC[C@H](CCn3ccnc3C3CC3)C2)cc1 71753393 XBTRVFPWCVSMGD-QGZVFWFLSA-N 295.430 3.673 0 50 CHAA CNc1cc(C)nc2c(C)c(-c3ccc(Cl)cc3)nn12 40217000 WZOJNRULWXSRQN-UHFFFAOYSA-N 286.766 3.708 0 50 CHAA Cc1ccc(-c2cc(CNC(=O)C[C@H]3C=CCC3)no2)cc1 222751786 HLKJMUNCYDCQTI-AWEZNQCLSA-N 296.370 3.623 0 50 CHAA CC(C)c1[nH]ccc1C(=O)NCCOC1CCCCCC1 285502749 NJUYAYXLTMPJHT-UHFFFAOYSA-N 292.423 3.607 0 50 CHAA C[C@@H](c1ccncc1)N(C)Cc1cccc(O)c1Cl 293583261 JWFLAUUTPKGRIJ-NSHDSACASA-N 276.767 3.634 0 50 CHAA CN(CC[C@H]1CCCCO1)Cc1ccc(OC(F)F)cc1 347396131 TWPAPTYCOJLKPD-CQSZACIVSA-N 299.361 3.679 0 50 CHAA CCSC[C@@H](C)NCc1cc(-c2ccc(F)cc2)no1 534641474 CKYIXSVKVQOQRE-LLVKDONJSA-N 294.395 3.712 0 50 CHAA Clc1cccc([C@H]2CCN(Cc3cncs3)C2)c1 552316869 QDIABWZTWPNLHA-LBPRGKRZSA-N 278.808 3.786 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)OC(C)(C)C)C3 1565504845 RMXGGNNDFQINOQ-UHFFFAOYSA-N 286.375 3.770 0 50 CHAA Cc1cccc(NC(=O)COc2ccc(C)c(C)c2)c1 44001 QHSCYPXRVBMROS-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)Cc1c[nH]c2ccccc12 1506396154 CNQUZTSKJLPCNK-OAHLLOKOSA-N 282.387 3.668 0 50 CHAA Cc1cccc(NCC(=O)c2ccc(Cl)cc2)c1 245510 JZWPVCSOQAGYEG-UHFFFAOYSA-N 259.736 3.943 0 50 CHAA Cc1cc(Cl)nc2ccc(Br)cc12 8549409 NPDAQPXGOAYKAV-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro CSC[C@H](C)NCc1ccc2[nH]c(C)c(C)c2c1 12074455 UDCRNHAELDETHY-JTQLQIEISA-N 262.422 3.626 0 50 CHAA Clc1oc2ccccc2c1Cn1nnc2c1CCCC2 622019735 GDPMYFSQTWDJPX-UHFFFAOYSA-N 287.750 3.605 0 50 CHAA C[C@@H](CCc1ccccc1)NCc1ccc2c(c1)OCO2 4989506 IQQSZVDAPCWOQU-AWEZNQCLSA-N 283.371 3.526 0 50 CHAA Cc1[nH]nc2ncc(NCc3ccc(F)c4ccoc34)cc12 1875309795 OACXDRUSZBKVDR-UHFFFAOYSA-N 296.305 3.764 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)N1CCCc2ccccc21 259123 NMKPJBQCDRCXCE-FMIVXFBMSA-N 281.330 3.818 0 50 CHAA CCCNc1ccc(C(=O)Nc2cc(CC)ccn2)cc1 2100556708 PYPOALONBWLCPP-UHFFFAOYSA-N 283.375 3.718 0 50 CHAA O=C1CCCCN1c1cccc(-c2cccc3[nH]ncc23)c1 2325861058 DIIALELUCFFIIJ-UHFFFAOYSA-N 291.354 3.747 0 50 CHAA C[C@H]1CC(=O)c2cc(-c3ccnc4[nH]ccc34)ccc21 2325873433 HCSOCLXSEKYAAI-JTQLQIEISA-N 262.312 3.920 0 50 CHAA COC(=O)c1c(N)sc(C)c1-c1cc(C)ccc1C 442769 FINVIYWCFKWHBK-UHFFFAOYSA-N 275.373 3.709 0 50 CHAA Cc1occc1C(=O)Nc1nnc(C2CCCCC2)s1 1054392 IQFOHWJEYNWXEG-UHFFFAOYSA-N 291.376 3.740 0 50 CHAA O=C1CCC[C@@H]2[C@H]1CCC[C@]2(O)CCc1ccccc1 1318904 NFYFKILLGXOWOJ-NUJGCVRESA-N 272.388 3.520 0 50 CHAA CCCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1 2273800 SUNLUCRQUFKMKP-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA COCCCNCCCCOc1cc(C(C)C)ccc1C 3003437 IQEPQFYBNCLACO-UHFFFAOYSA-N 293.451 3.904 0 50 CHAA CCCc1[nH]nc2c1C(=O)C[C@H](C[C@H](C)SCC)C2 4006559 KCQABYFXRIFZCU-WDEREUQCSA-N 280.437 3.639 0 50 CHAA Cc1cccc(NC(=O)C[C@H](C)c2ccccc2)n1 4663219 YBFNFRDJDSDSBJ-LBPRGKRZSA-N 254.333 3.522 0 50 CHAA COc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4708022 DOMQVXNITFPQNL-UHFFFAOYSA-N 285.387 3.850 0 50 CHAA O=C(Nc1ccccc1Cl)Nc1ccccc1C(=O)O 4776636 UVJDKNJDQYYMQX-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA O=C(Nc1ccc2[nH]c(C3CCCCC3)nc2c1)C1CC1 61721455 DNSRHFPOBSDHRT-UHFFFAOYSA-N 283.375 3.959 0 50 CHAA CC[C@H](C)NCCC(=O)Nc1cccc2ccccc12 65504758 RSFULAPJBJZFDW-ZDUSSCGKSA-N 270.376 3.557 0 50 CHAA Oc1ccc(Br)cc1Cc1ccccc1 34067118 CWWDXXXNDJVDRH-UHFFFAOYSA-N 263.134 3.746 0 50 CHAA CCCCc1nc(Cl)c(CN2CC=C(C)CC2)[nH]1 215459376 SLEBTGIXHCSOJY-UHFFFAOYSA-N 267.804 3.558 0 50 CHAA Cc1ccc([C@@H]2[C@H](C)CCCN2CCCC(=O)O)cc1 151157500 FGGNKJCLSLMTSC-PBHICJAKSA-N 275.392 3.633 0 50 CHAA Cc1nc(-c2ccc(-c3ccnn3C)s2)cs1 426556018 PIGYJVLAXLDVCW-UHFFFAOYSA-N 261.375 3.581 0 50 CHAA CO[C@H](C)c1ccc(-c2cc(-c3nc(C)no3)ccn2)cc1 97784812 WACNQDNCDDTTQM-LLVKDONJSA-N 295.342 3.814 0 50 CHAA Cc1ccc([C@@H](O)c2nc(C)cc3ccccc23)cc1 230511290 OASCLERULVWLRI-GOSISDBHSA-N 263.340 3.933 0 50 CHAA Fc1cc(F)c2c(c1)[C@@H](NCc1cccnc1)CCC2 296070046 PUWFRUIJDCYPGI-INIZCTEOSA-N 274.314 3.527 0 50 CHAA Cc1ccc(CC2(N[C@@H](C)CCn3ccnc3C)CC2)cc1 534581267 SZVDCESZYIPVTF-INIZCTEOSA-N 297.446 3.643 0 50 CHAA Fc1ccc(-c2csc(N3CCCSCC3)n2)cc1 170660291 IQIDVTUYSGBOOY-UHFFFAOYSA-N 294.420 3.893 0 50 CHAA N[C@@H]1CCO[C@H]1c1cncc(-c2cccc(C3CCC3)c2)c1 653509978 GHJAFYMVMVANFG-MOPGFXCFSA-N 294.398 3.805 0 50 CHAA COc1cccc2c(N3CCC[C@@H]4C[C@@H]43)cc(C)nc12 672322858 POXJEVYXCTTZOV-OCCSQVGLSA-N 268.360 3.541 0 50 CHAA C1CC(=C2CCC(N[C@@H]3CCO[C@H](C4CC4)C3)CC2)C1 585117459 FAXDRBYMVCHQGI-MSOLQXFVSA-N 275.436 3.957 0 50 CHAA O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1ccccc1 1189287 XSROJBUXQRZBNF-PTNGSMBKSA-N 295.363 3.923 0 50 CHAA Cc1ccc(C)c(CNc2ccn(CC(F)(F)F)n2)c1 161662115 CYSXVXWRWWLVTR-UHFFFAOYSA-N 283.297 3.674 0 50 CHAA c1ccc2cc(OCCCCn3ccnc3)ccc2c1 13285528 YHCJQJXSZWDJFO-UHFFFAOYSA-N 266.344 3.896 0 50 CHAA Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)o1 13330685 PMIKQMXUYZXXQF-UHFFFAOYSA-N 264.350 3.594 0 50 CHAA CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 128886 XMKZELXFBZUGEY-UHFFFAOYSA-N 271.160 3.683 0 50 CHAA in-vitro O=C(O)Cc1cccc(-c2nccc3ccccc23)c1 720836271 DGHXCFFROHHOPW-UHFFFAOYSA-N 263.296 3.529 0 50 CHAA CNc1cccc(-c2ccc([C@H]3CCCC(=O)N3)cc2)c1 904805091 HVYCREZZTTXGFH-QGZVFWFLSA-N 280.371 3.737 0 50 CHAA O=C1CCCCCN1Cc1ccccc1C(F)(F)F 95508518 KRWHHCDCYGVWHH-UHFFFAOYSA-N 271.282 3.608 0 50 CHAA C[C@@H](c1ccc(-c2cnc3cnccn23)cc1)N1CCCC1 2100473484 NBDURGYDJPIOED-AWEZNQCLSA-N 292.386 3.553 0 50 CHAA C[C@](O)(CNCc1ccc2c(c1)CCCC2)C1CCCC1 2325841799 GOOZMLGDLMKMCL-IBGZPJMESA-N 287.447 3.596 0 50 CHAA CC1=C(CCN2CCCC[C@@H]2CO)C(C)(C)CCC1 213145 BIXHSEOURANZQG-OAHLLOKOSA-N 265.441 3.750 0 50 CHAA O=C(Cc1ccccc1)NCc1ccc(Cl)cc1Cl 453629 YNGICSDFARUWAF-UHFFFAOYSA-N 294.181 3.852 0 50 CHAA O=C(O)C1(c2ccc(Cl)c(Cl)c2)CCCC1 4755617 JYVJTQGEWALLOO-UHFFFAOYSA-N 259.132 3.890 0 50 CHAA CC(C)(C)C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 4841047 VLQJZXMBAXOOIP-UHFFFAOYSA-N 295.342 3.874 0 50 CHAA CCC(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 4842859 FGPKDGZYUWYBFW-UHFFFAOYSA-N 280.327 3.521 0 50 CHAA CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 6698307 KXEAPFQQEYMYGY-UHFFFAOYSA-N 297.358 3.906 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)n(Cc3ccccc3)n2)cc1 8830872 OTRPLYXESVAETE-UHFFFAOYSA-N 292.338 3.605 0 50 CHAA O=C(O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1 61703058 FJNYSKXDNSOFOH-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA Cc1ccc([C@H](O)c2cc(F)cc(Cl)c2)cc1 4242512 JUAMXCSEFMHYOE-AWEZNQCLSA-N 250.700 3.869 0 50 CHAA Fc1ccc(-c2nccn2Cc2ccccn2)c(Cl)c1 65404644 QFPALLMQTMXANU-UHFFFAOYSA-N 287.725 3.786 0 50 CHAA c1cc2c(-c3noc([C@@H]4CC45CCCC5)n3)cc[nH]c-2n1 351156334 PBUIEXCNJSOHJC-LBPRGKRZSA-N 280.331 3.612 0 50 CHAA CC[C@@H]1CN(C/C=C/c2ccccc2)CCN1C(C)C 65430470 YDYUZRRARKUBLS-VEGGFIAOSA-N 272.436 3.504 0 50 CHAA O[C@H](c1ccccc1)c1ccc(Br)cc1 270593 WTIWDBNPPSHSCB-CYBMUJFWSA-N 263.134 3.531 0 50 CHAA biogenic,in-vitro COc1ccccc1OCc1nc2c(C)cc(C)cc2[nH]1 33327174 JGRCNDVYXVEYCD-UHFFFAOYSA-N 282.343 3.767 0 50 CHAA Cc1ccc(CN(C)Cc2cccc3cnccc23)o1 72433401 OISIPLFKCYRBLI-UHFFFAOYSA-N 266.344 3.768 0 50 CHAA FC(F)Cn1cc(N[C@H]2CCC[C@@H](C(F)(F)F)C2)cn1 128703365 XCWUOYUYOAAWPO-BDAKNGLRSA-N 297.271 3.681 0 50 CHAA C[C@@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1 80823784 MBZJACXZRIUXFP-INIZCTEOSA-N 281.399 3.789 0 50 CHAA Cc1nc(-c2cccc(N(C)C)c2)cc(C(C)C)n1 426388335 ANOGPUHUNIWIBM-UHFFFAOYSA-N 255.365 3.641 0 50 CHAA Cc1nn(C(C)C)cc1-c1ccc(CN(C)C)cc1 96139360 QAHJRENNKAMVMF-UHFFFAOYSA-N 257.381 3.501 0 50 CHAA C[C@@H]1CCC(=O)N1Cc1c(F)ccc(Cl)c1Cl 95505360 UPQSQUMCDWNYSM-SSDOTTSWSA-N 276.138 3.643 0 50 CHAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@H]3CC[C@]12C 257345617 CPKPUIIUQANSBI-WICADLGISA-N 262.393 3.633 0 50 CHAA CO[C@@H]1CCCN(Cc2ccccc2-c2ccccc2)C1 768754952 TXAUHQMELZDIRO-GOSISDBHSA-N 281.399 3.964 0 50 CHAA C[C@@H](NC(=O)C[C@H]1CCc2ccccc21)c1cncc(F)c1 679816353 SZBPRZCFJPALQR-TZMCWYRMSA-N 298.361 3.518 0 50 CHAA C/C=C/c1ccccc1OCc1ccc(C(=O)OC)o1 185926 KKZBFQHTLNFWRO-ZZXKWVIFSA-N 272.300 3.678 0 50 CHAA CCCc1nc(-c2noc([C@@H]3C[C@H]3CCC)n2)co1 463043999 MPGCOJVKCHEYKC-NXEZZACHSA-N 261.325 3.581 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1 2749882 XZRNQHKZQYCYMV-UHFFFAOYSA-N 277.364 3.628 0 50 CHAA CCc1cc(O)ccc1-c1ccc2c(cnn2C)c1 1772709057 HNRYPUHOICBFGS-UHFFFAOYSA-N 252.317 3.508 0 50 CHAA CCOC(=O)c1cc2ccccc2n1Cc1ccccc1 5139817 ZILCNJGUDMJWJT-UHFFFAOYSA-N 279.339 3.866 0 50 CHAA C[C@@H](NC(=O)Cc1ccc(Br)cc1)C(C)(C)C 12381097 WJVGZQDYISQGDR-SNVBAGLBSA-N 298.224 3.542 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2csc(C)c2C)c1 13326902 JPXROLRYCDGALA-UHFFFAOYSA-N 288.372 3.576 0 50 CHAA CC(C)Oc1ccccc1/C=C1/SC(=S)N=C1O 2536801 BBIHLIJOGGGVLQ-YRNVUSSQSA-N 279.386 3.803 0 50 CHAA CCOC(OCC)c1cc(C)c(Br)s1 16123682 XIHFWFIXJSZBPH-UHFFFAOYSA-N 279.199 3.891 0 50 CHAA in-vitro COc1cc(-c2cnc3cc(F)ccc3c2)ccc1O 1240615361 UKGXHGYXXODUBQ-UHFFFAOYSA-N 269.275 3.755 0 50 CHAA C[C@@H](NCc1ccc2c[nH]nc2c1)c1ccccc1F 1875254951 SQCOJUAEXWWWNL-LLVKDONJSA-N 269.323 3.553 0 50 CHAA CC1(C)C(c2ccccc2)=N[C@H](c2ccccc2)N1O 275539 KQBLVKCISLSHRC-INIZCTEOSA-N 266.344 3.658 0 50 CHAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CC1 313318 NAJMKPMXTKTFCY-UHFFFAOYSA-N 277.327 3.578 0 50 CHAA c1ccc(-[n+]2c(-c3cccs3)cn3ccccc32)cc1 390333 AMXKCYJVRIZAPF-UHFFFAOYSA-N 277.372 3.945 0 50 CHAA CN1C(=O)C(C)(C)c2ccccc2[C@@H]1c1ccccc1 396964 ODIRPLULUMZBLL-INIZCTEOSA-N 265.356 3.526 0 50 CHAA CCc1ccccc1OCCCN1C[C@@H](C)C[C@@H](C)C1 2821930 FXIYMLSHBZTYLT-IYBDPMFKSA-N 275.436 3.996 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1 3958917 FCTZKEAUEYXBAW-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(CN2CCCCC2)cc1 4990910 KIGKYGFQKMRWDB-UHFFFAOYSA-N 274.408 3.657 0 50 CHAA COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C(C)C 54683533 HCAGMOAQCZNCQN-KRWDZBQOSA-N 296.370 3.670 0 50 CHAA C[C@H]1CCCN(C(=O)[C@H](C)Oc2ccc3ccccc3c2)C1 72431420 PTBVAEHGABMZTM-GJZGRUSLSA-N 297.398 3.866 0 50 CHAA CC(C)[C@@H](NC[C@@H]1CC=CCC1)c1nc(C2CC2)no1 122950178 JSERQIRYJMGKNG-TZMCWYRMSA-N 275.396 3.590 0 50 CHAA Fc1cc(Br)cc2cnn([C@@H]3CCCCO3)c12 114545747 DGWXHIXZDXUKHH-NSHDSACASA-N 299.143 3.637 0 50 CHAA Fc1ccc([C@]2(C(F)(F)C(F)(F)F)CCCN2)cc1 22200698 NALILMAQIBGSSI-JTQLQIEISA-N 283.215 3.602 0 50 CHAA Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1 16912 USFUFHFQWXDVMH-UHFFFAOYSA-N 286.360 3.587 0 50 CHAA biogenic,in-vitro COc1ccc(-n2c(C)ccc2-c2ccccc2)cn1 181426 RZEWICLMMHSCJX-UHFFFAOYSA-N 264.328 3.856 0 50 CHAA O=C(O)c1cccc(C(=O)c2cccc3ccccc23)c1 345516 NXETZIFZSCDHDZ-UHFFFAOYSA-N 276.291 3.769 0 50 CHAA Cc1cccc(NC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1 138252909 KJNYWPPXUIWLTG-QAQJPARQSA-N 299.414 3.655 0 50 CHAA Cn1c(C(=O)Nc2ccc3[nH]ccc3c2)cc2ccccc21 40313037 KAXZYFJWJJXIHL-UHFFFAOYSA-N 289.338 3.912 0 50 CHAA biogenic CCC(=O)O[C@]1(c2cccc(C)c2)C[C@H](C)N(C)C[C@H]1C 245380138 SABQXRSQNPFMEG-RVKKMQEKSA-N 289.419 3.504 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(OC)cc2)nc1Cl 263625221 XURVYCRJFJQGSG-UHFFFAOYSA-N 291.734 3.587 0 50 CHAA Cc1ccc2c(F)c(F)cc(Br)c2n1 66055134 YPKUTBCKHJBNKX-UHFFFAOYSA-N 258.065 3.584 0 50 CHAA in-vitro COc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cn1 85477245 FHIODCIAGGZQPW-UHFFFAOYSA-N 271.213 3.915 0 50 CHAA in-vitro CCCCN1CCC[C@H](c2c[nH]c3ncccc23)C1 1473721577 WLYXOIFCVPMQJZ-ZDUSSCGKSA-N 257.381 3.542 0 50 CHAA O=C(Nc1ccc(O)cc1)Nc1cccc(-c2ncco2)c1 186629231 LIZBBGDRYHZZJN-UHFFFAOYSA-N 295.298 3.691 0 50 CHAA CC(C)=CCSc1nnc2c(n1)[nH]c1c(C)cccc12 5981862 PJOSNSDGNSHGDY-UHFFFAOYSA-N 284.388 3.873 0 50 CHAA Cc1ccc(Cl)c(OCCCNC(C)(C)C)c1 5023834 NUIFXGUXSBIJIJ-UHFFFAOYSA-N 255.789 3.805 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2cccc(C)c2)cc1 5653338 CGVFQEBOCZUUJX-CQSZACIVSA-N 283.371 3.885 0 50 CHAA O=C(O)/C(=C/c1ccccc1)c1ccc(Cl)cc1 11589312 VPXGAYMGNMHRTI-GXDHUFHOSA-N 258.704 3.965 0 50 CHAA CCCCOc1ncc(Cl)cc1Br 162849781 PKHBSFLLSLWITC-UHFFFAOYSA-N 264.550 3.676 0 50 CHAA COC(=O)/C=C/C=C(c1ccccc1)c1ccccc1 1704056 RXSQYCYZFXKHKU-RIYZIHGNSA-N 264.324 3.848 0 50 CHAA C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2557150 FMGSKLZLMKYGDP-DTZQYVILSA-N 288.431 3.879 0 50 CHAA biogenic O=C1[C@@H]2CCCCC2=NN1c1ccc(C(F)(F)F)cc1 5750416 RURPTDITYKFVSP-LLVKDONJSA-N 282.265 3.598 0 50 CHAA CCCc1cc(NC(C)C)n2nc3nc(C)cc(C)c3c2n1 5348275 KBBSVXUFMLTULZ-UHFFFAOYSA-N 297.406 3.667 0 50 CHAA c1ccc2c(-c3ncnn3CC3CC3)csc2c1 2325759868 GIUNPJFTXAZNLN-UHFFFAOYSA-N 255.346 3.570 0 50 CHAA Cc1cncc(-c2cccc3cc(CO)sc23)c1 2325854443 DYGZWDUBBGGFBH-UHFFFAOYSA-N 255.342 3.764 0 50 CHAA c1cc(-c2cncc3c2CCCC3)cc(-n2cccn2)c1 2325854973 BPJWQBOZKOSHRX-UHFFFAOYSA-N 275.355 3.813 0 50 CHAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 101269 MOARWRMTEQRKDP-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc2ccccc12 237952 ZAHBOYXTZKYJPO-SFHVURJKSA-N 297.398 3.757 0 50 CHAA COc1ccccc1[C@@H](O)c1nc2ccccc2n1C(C)C 239192 BNISZTCVCJOURU-QGZVFWFLSA-N 296.370 3.708 0 50 CHAA CC(C)c1ccc(CSc2nnc(N)s2)cc1 269608 PSHLDTGLWGLMLS-UHFFFAOYSA-N 265.407 3.536 0 50 CHAA CC(C)CCNC(=O)c1ccc(Cl)cc1Cl 362715 WLLVZGKHMYDGAJ-UHFFFAOYSA-N 260.164 3.769 0 50 CHAA O=C(Nc1cccc(Br)c1)NC1CCCC1 399271 JCNDDUBVPDIWNN-UHFFFAOYSA-N 283.169 3.513 0 50 CHAA CC1(C)CC(=O)c2c(/C=C/c3ccccc3)n[nH]c2C1 4006424 XXBZYMRPXWOLAK-CMDGGOBGSA-N 266.344 3.735 0 50 CHAA CCOc1cc(C(=O)O)ccc1OCc1cccc(F)c1 6730617 OLQWAAJKACCJQF-UHFFFAOYSA-N 290.290 3.502 0 50 CHAA COc1cccc(C(=O)c2oc3cc(N)ccc3c2C)c1 8793763 FFFNFHRYIAIQFM-UHFFFAOYSA-N 281.311 3.563 0 50 CHAA biogenic COc1ccc(CC[C@@H](C)NCc2ccccc2F)cc1 23280904 CQWQMPNHOVSUTC-CQSZACIVSA-N 287.378 3.945 0 50 CHAA Oc1ccccc1-c1ccnc2cc(-c3ccccc3)nn12 21729150 MFPSEGSPKMVQLB-UHFFFAOYSA-N 287.322 3.769 0 50 CHAA CCc1noc([C@@H](CC)n2c(CC)nc3ccccc32)n1 20775288 RUMNWLMPBJXTQY-GFCCVEGCSA-N 284.363 3.544 0 50 CHAA Cc1cc(C(=O)CSc2ccccc2)cc(C)c1O 1400837 KBJLPKYOMLJEHI-UHFFFAOYSA-N 272.369 3.984 0 50 CHAA OCc1ccccc1Oc1cccc(C(F)(F)F)c1 5945974 NJMCZAOALSDJDQ-UHFFFAOYSA-N 268.234 3.990 0 50 CHAA O=[N+]([O-])c1ccc(C(F)(F)F)c(Cl)c1Cl 142533363 UFVXYWZWRSOUSG-UHFFFAOYSA-N 259.998 3.920 0 50 CHAA CCC1(CC)CCCN(C(=O)c2cccc(COC)c2)C1 618673053 OVBSCXAMYISYSB-UHFFFAOYSA-N 289.419 3.875 0 50 CHAA COC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCC1 97756846 GTPOJTPIZXZEDY-UHFFFAOYSA-N 273.159 3.978 0 50 CHAA Cc1cc(C)c(CC(=O)Nc2cnn(C(C)C)c2)c(C)c1 584671568 ZSPXKXPCCHLANR-UHFFFAOYSA-N 285.391 3.570 0 50 CHAA Fc1ccc2c(Br)c(Cl)cnc2c1 41702621 LTUIVJKSXMZDLK-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro COc1cc(NC2CCC(C)CC2)cc(OC)c1OC 227002 YJGCOXSASKVZIK-UHFFFAOYSA-N 279.380 3.703 0 50 CHAA Cn1c(Sc2cccc(Cl)c2)nc2ccncc21 1875326397 ACHSEUSNXFDDSH-UHFFFAOYSA-N 275.764 3.773 0 50 CHAA O=C(C1CCC1)N1CCC[C@@H](CCc2cccc(F)c2)C1 14970391 GRKYRICGKRDABG-HNNXBMFYSA-N 289.394 3.797 0 50 CHAA Cc1nc(-c2ccc(C(F)F)cc2)sc1C(=O)O 150315077 BGWYWKWPBBTQOG-UHFFFAOYSA-N 269.272 3.754 0 50 CHAA FC(F)(F)Oc1cc(Br)c2[nH]ccc2c1 169725914 MGOFCTDVVVBFCW-UHFFFAOYSA-N 280.043 3.829 0 50 CHAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CC1 194711 APHSYPVEGXYNKI-UHFFFAOYSA-N 267.328 3.614 0 50 CHAA C[C@H](NCc1ccccc1Cl)[C@@H](O)c1ccccc1 19871867 KCYXVAXVDNWVJI-BLLLJJGKSA-N 275.779 3.552 0 50 CHAA C=CC(=O)NCCCCc1ccc(Cl)cc1Cl 1875367416 VBZNDRXXBMYYCK-UHFFFAOYSA-N 272.175 3.618 0 50 CHAA O=C(O)c1ccccc1[S@](=O)c1cccc2ccccc12 336999 XDBBPHYBSIWYCW-NRFANRHFSA-N 296.347 3.705 0 50 CHAA Brc1csc2cnc3cccnc3c12 334517 AXARZWCHUCXWIA-UHFFFAOYSA-N 265.135 3.607 0 50 CHAA O[C@@]1(CCNCc2ccc3c(c2)CCCC3)C[C@H]2CC[C@H]1C2 1461543145 WLLGYTNBCTZXAC-YSSFQJQWSA-N 299.458 3.596 0 50 CHAA S=C(NCCC1=CCCCC1)Nc1ccccc1 87017 FNANSWWPDQNWLD-UHFFFAOYSA-N 260.406 3.864 0 50 CHAA COc1cc(CNc2cccc(C)c2)cc(OC)c1OC 279696 IAWAXHWOQZHPHB-UHFFFAOYSA-N 287.359 3.633 0 50 CHAA O=C(Nc1ccccc1OC(F)F)c1cccc(F)c1 386394 QREWCPXVYBODGA-UHFFFAOYSA-N 281.233 3.679 0 50 CHAA Cc1ccc(CNC(=O)c2ccc(C)cc2Cl)cc1 462671 JGBOCZMCSIEOPC-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA O=C(Nc1cccc(Br)c1)C1CCCC1 475719 WZJFJXUSIWCCRF-UHFFFAOYSA-N 268.154 3.578 0 50 CHAA COc1cc(NC(=O)c2ccc(C)cc2C)cc(OC)c1 514588 LOHLDMOVDRMHBO-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1ccc(-n2c(S)nnc2-c2ccc(F)cc2)cc1C 611609 NEHKQSWTUJGMKO-UHFFFAOYSA-N 299.374 3.979 0 50 CHAA O=C1C[C@H](c2cc(F)ccc2F)c2cc3c(cc2N1)CCC3 613192 ULAVWAAWEACZJD-CYBMUJFWSA-N 299.320 3.928 0 50 CHAA Fc1cccc(NC(=S)Nc2ccccc2F)c1 619830 IKPUMJKRWDNBEG-UHFFFAOYSA-N 264.300 3.774 0 50 CHAA CN(C)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1 1286910 BWRISNSQUBWPRC-UHFFFAOYSA-N 290.370 3.953 0 50 CHAA COc1ccccc1C(=O)N1c2ccc(F)cc2CC[C@@H]1C 1456914 FRZNIIVOLYNGIN-LBPRGKRZSA-N 299.345 3.816 0 50 CHAA CCCOc1ccc(C(=O)CCN2CCCCC2)cc1 1999568 STHAHFPLLHRRRO-UHFFFAOYSA-N 275.392 3.534 0 50 CHAA in-man Cc1cc(C)cc(C(=O)N2CCc3ccccc32)c1 3561133 QRJNGVIENISHMA-UHFFFAOYSA-N 251.329 3.506 0 50 CHAA CC1=C(C)C[C@H]2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)[C@H]2C1 4530545 XGVLKZBDQXJEBB-SYMSYNOKSA-N 272.388 3.863 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 6119870 IVKHOVCODORZOZ-OAHLLOKOSA-N 291.297 3.761 0 50 CHAA CCCOc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 6701395 IFLZVSATFMMUOE-KBPBESRZSA-N 275.392 3.879 0 50 CHAA CC[C@@H](NC(=O)Cc1ccccc1C)c1ccccc1 6726952 MJWRTEBJGYBIBZ-QGZVFWFLSA-N 267.372 3.805 0 50 CHAA Cc1cccc(NC(=O)c2cccc(-n3ccnc3)c2)c1C 117560819 DLPVKZSPHAJSHF-UHFFFAOYSA-N 291.354 3.741 0 50 CHAA C[C@@H](NC(=O)Nc1ccc(F)cc1F)[C@@H]1C[C@H]2CC[C@H]1C2 101807129 ZKRCVTUYFNGYLD-BLFANLJRSA-N 294.345 3.911 0 50 CHAA Clc1ccc(-c2ccnc3nc(-c4ccco4)nn23)cc1 67630378 ZFIHDFSRTNDZIJ-UHFFFAOYSA-N 296.717 3.705 0 50 CHAA Cc1ccc(NCc2ccc(C(=O)N3CC=CC3)cc2)cc1 65461846 SQYDNMUKHHTWFK-UHFFFAOYSA-N 292.382 3.619 0 50 CHAA CC(C)C(=O)Nc1cccnc1-c1cccc2[nH]ccc12 67966555 ZITZJLZQVBCKHV-UHFFFAOYSA-N 279.343 3.824 0 50 CHAA CCCn1cc(CN(CC)Cc2ccc3[nH]ccc3c2)cn1 252482816 DOJNXMIPLOYNIM-UHFFFAOYSA-N 296.418 3.797 0 50 CHAA CCN(Cc1ccccc1)C(=O)CCc1ccccc1 30562 KLFWVOQQVAQVMS-UHFFFAOYSA-N 267.372 3.668 0 50 CHAA O=C(NCCc1cccc(Cl)c1)NC1CCCCC1 369712 AOLUZNPGDLBBRG-UHFFFAOYSA-N 280.799 3.514 0 50 CHAA CC1(C)c2ccccc2CN2C(=O)O[C@]3(C)CC[C@H]1[C@@]23C 4167659 NNHHRFVHHXMVBU-ZTFGCOKTSA-N 285.387 3.857 0 50 CHAA Cc1cccc(-c2cc(NCCN(C)C)nc3[nH]ccc23)c1 72138798 YPXOVLUCTHNKFA-UHFFFAOYSA-N 294.402 3.512 0 50 CHAA CN(C)C(=O)Cc1ccc(Nc2ccc3[nH]ccc3c2)cc1 1173939072 WXXATXBGSDVTPH-UHFFFAOYSA-N 293.370 3.542 0 50 CHAA FC(F)(F)c1cccc(-n2cc(Br)cn2)c1 72193388 LAZLUCUQGRIQDE-UHFFFAOYSA-N 291.070 3.654 0 50 CHAA CCC(CC)CC(=O)N1CC[C@@H]1c1ccc(F)cc1 71552200 BJRVRZHWMNXWRG-OAHLLOKOSA-N 263.356 3.925 0 50 CHAA CC[C@H](NC(=O)c1nc(C(C)C)cs1)c1cccnc1 223746523 LRUMIVMXHSFATJ-LBPRGKRZSA-N 289.404 3.543 0 50 CHAA Cc1nn(C)c(C)c1OCCCOc1ccc(Cl)cc1 607723388 GNAATUOFIMGJEM-UHFFFAOYSA-N 294.782 3.538 0 50 CHAA CN(Cc1cc(C2CC2)on1)Cc1ccc(F)cc1Cl 97499501 NIQPMAIOKXXNCO-UHFFFAOYSA-N 294.757 3.977 0 50 CHAA FC(F)(F)c1cccc(-c2cn[nH]c2[C@@H]2CCCNC2)c1 299761912 BNUCSKAHGXEFKV-LLVKDONJSA-N 295.308 3.563 0 50 CHAA FC(F)(F)c1cccc([C@H](NC[C@H]2CCOC2)C2CC2)c1 408513768 CCMDVFWPCJJSLL-IAQYHMDHSA-N 299.336 3.783 0 50 CHAA CC(C)[C@@H](NCc1cccc(-c2ccccc2)c1)C(=O)O 170090847 SWNWYRCXQSWZCN-QGZVFWFLSA-N 283.371 3.552 0 50 CHAA O[C@H](CNC1CCC2(CC1)CC2)c1cc(F)cc(Cl)c1 785615346 NQQXTHRFNGXHTN-OAHLLOKOSA-N 297.801 3.825 0 50 CHAA Cc1ccc2nc(NC(=O)c3ccccc3O)sc2c1 192472 ODMDCSVWTPJREQ-UHFFFAOYSA-N 284.340 3.563 0 50 CHAA CO[C@H](C)c1ccc(-c2nccc(C(F)(F)F)n2)cc1 1506416577 HMSZLYXYLMNXHM-SECBINFHSA-N 282.265 3.870 0 50 CHAA OCc1ccccc1-c1cnc2cccc(F)c2c1 1857723534 KFFKDIDQAHWPGV-UHFFFAOYSA-N 253.276 3.533 0 50 CHAA Oc1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1 1775970478 CQOMRBQGAUROFF-UHFFFAOYSA-N 296.305 3.809 0 50 CHAA CCO[C@@H]1CC(c2ccccc2)=NN1c1ccccc1 5316525 PYXWEMLGLLDITE-QGZVFWFLSA-N 266.344 3.664 0 50 CHAA Cc1cc(C)c(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1C 5555576 AHYXFNPDMJUEMX-GASCZTMLSA-N 295.448 3.563 0 50 CHAA CCN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O 5591690 FRYYJZVIORHHHO-UKTHLTGXSA-N 275.373 3.866 0 50 CHAA CCN1CCC[C@@H](n2ccnc2-c2ccc(OC)c(C)c2)C1 1857678922 MARISSYDRMHCQM-MRXNPFEDSA-N 299.418 3.524 0 50 CHAA CC(C)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1 200496 WASRRXYMRFYFOG-GJZGRUSLSA-N 289.375 3.640 0 50 CHAA CCOc1cc(C=O)ccc1OCc1cccc(C)c1 2597444 ONLIXXIXJYPHLK-UHFFFAOYSA-N 270.328 3.785 0 50 CHAA in-vitro CCc1ccc(O[C@H](C)c2n[nH]c(=S)n2CC)cc1 5444933 ACSUILVRYGORER-SNVBAGLBSA-N 277.393 3.663 0 50 CHAA in-vitro Cc1ccc(Cl)cc1-c1ccc([C@@H]2NCC[C@@H]2O)cc1 906197709 KCHPDOPYRHUEKW-IRXDYDNUSA-N 287.790 3.711 0 50 CHAA Cc1ccccc1[C@@H](C)NC(=O)Nc1ccccc1 18175255 JYKGISXIOWSYST-CYBMUJFWSA-N 254.333 3.878 0 50 CHAA O=C(Nc1cnc(Cl)cc1Cl)[C@@H]1CC[C@H]2C[C@H]2C1 890996222 ADZGKESZTPVYDE-YIZRAAEISA-N 285.174 3.763 0 50 CHAA CC(C)c1ccccc1-c1nc([C@]2(C)CCCO2)no1 896175480 MHNOYZUIZFCFAH-INIZCTEOSA-N 272.348 3.886 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1 282116 YEWVKBUFRDKCAG-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA O=C(COc1ccccc1)Nc1cccc2c1CCCC2 299944 FIAYPVDWZNNUSE-UHFFFAOYSA-N 281.355 3.583 0 50 CHAA CO[C@H](C(=O)NC1CCCCCCC1)c1ccccc1 310312 IMVFDJZXHBDORJ-INIZCTEOSA-N 275.392 3.603 0 50 CHAA O=C(Nc1nc2c(s1)CCCC2)C1CCCCC1 380345 BAWVVZPXYFQODF-UHFFFAOYSA-N 264.394 3.541 0 50 CHAA O=C(NCc1cccnc1)Nc1c(Cl)cccc1Cl 396509 MEYNDSKFWKDCMA-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA CC(C)C(NC(=O)c1ccccc1Cl)C(C)C 452338 VXMNYFWZTMULAS-UHFFFAOYSA-N 253.773 3.750 0 50 CHAA CCOc1ccccc1NC(=O)CCc1ccc(OC)cc1 461255 RWRIQZCHDOHKQZ-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA Cc1cccc(-n2c(S)nnc2-c2ccccc2F)c1C 612296 OWIOMSVDWGSHPS-UHFFFAOYSA-N 299.374 3.979 0 50 CHAA BrC1(Br)[C@H]2C=CCCCC[C@H]21 1618065 SNDYDXJCUVOMRX-JGVFFNPUSA-N 280.003 3.849 0 50 CHAA COCCCNCCCOc1ccc(C(C)(C)C)cc1C 3000924 SBSWHEHEPUSNND-UHFFFAOYSA-N 293.451 3.688 0 50 CHAA COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 4218954 JLPCIFSCLMVANF-UHFFFAOYSA-N 281.286 3.828 0 50 CHAA Cc1ccc(NC(=O)CCN2CCCCCC2)cc1C 4725130 CJTRVMBJKIUINS-UHFFFAOYSA-N 274.408 3.508 0 50 CHAA Cc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1C 4814498 FTKAPMHWHLRVJX-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA C[C@H]1CCCN(CCOc2cccc(C(F)(F)F)c2)C1 4907454 SFIRIVJTEQKOBT-LBPRGKRZSA-N 287.325 3.816 0 50 CHAA CC(C)Sc1ccccc1C(=O)NCc1ccccn1 4973520 WAPSEJDWNOORBG-UHFFFAOYSA-N 286.400 3.512 0 50 CHAA COc1cccc2c(C)cc(N3CCCCCC3)nc12 4996695 UZIHQGNSDYSUSF-UHFFFAOYSA-N 270.376 3.932 0 50 CHAA C[C@H]1C[C@@H](C)CN(CC(=O)Nc2cccc3ccccc23)C1 6730760 JYCLAIHWADDGSC-GASCZTMLSA-N 296.414 3.756 0 50 CHAA CCc1ccc(CN2CCCC[C@H]2c2nccn2CC)nc1 411677676 LAKHVYNKLRTQPM-KRWDZBQOSA-N 298.434 3.588 0 50 CHAA CCC1(CC)CN(Cc2conc2Cc2ccccc2)C1 459591658 GPOXMPFOWBNFRO-UHFFFAOYSA-N 284.403 3.887 0 50 CHAA CCn1cncc1CN[C@@H](C)c1cc2cccc(F)c2o1 418020320 ZMKSCCHEYFGVNR-NSHDSACASA-N 287.338 3.639 0 50 CHAA CC(C)c1ccc(N2Cc3ccccc3C2=O)cc1 60257007 AUHFTRXOIKUXMU-UHFFFAOYSA-N 251.329 3.970 0 50 CHAA C=CCCOc1cccc(-c2ccnc(Cl)n2)c1 114658230 YDBVOEASSGRCAS-UHFFFAOYSA-N 260.724 3.752 0 50 CHAA O=C1CCCC[C@@H]1[C@@H]1CCCCCN1C(=O)CC1CCC1 253429363 CQOQLRAANINWMF-CVEARBPZSA-N 291.435 3.707 0 50 CHAA CC1(C)CC2(CC2)c2cc(C=O)cc(Cl)c2O1 219398265 AGITZFKTLAKVBZ-UHFFFAOYSA-N 250.725 3.745 0 50 CHAA NC(=O)c1ccc(OCc2ccccc2Cl)c(Cl)c1 216814885 IKVXPODULQVEHE-UHFFFAOYSA-N 296.153 3.671 0 50 CHAA CC(=O)c1ccc(NC(=O)c2ccoc2C2CC2)cc1 281086368 UYFULHHFQQNYJY-UHFFFAOYSA-N 269.300 3.612 0 50 CHAA CCC(=O)NCc1cccc(-c2ccc(F)c(F)c2)c1 96141913 XQTNQODSNBZUBZ-UHFFFAOYSA-N 275.298 3.658 0 50 CHAA CS[C@@H](C)c1nc(C2CC2)nn1C1Cc2ccccc2C1 96166987 GRIVPQMCFXITDU-NSHDSACASA-N 299.443 3.919 0 50 CHAA O=C(Nc1scnc1-c1ccccc1)[C@@H]1[C@H]2CCC[C@H]21 246449015 LQGLETKXZIQMLQ-ITGUQSILSA-N 284.384 3.795 0 50 CHAA COc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1 65336968 CNLNBYMMKGMIEU-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro CC[C@@H](C)CN(CC)Cc1ccc(OC)c(OC)c1 170659237 PYWLIISSNBPZAM-CYBMUJFWSA-N 265.397 3.572 0 50 CHAA CN(C)CCO[C@H]1c2ccccc2CSc2ccccc21 3640775 ILKVRKZECSOYMM-SFHVURJKSA-N 299.439 3.960 0 50 CHAA CCOC(=O)[C@H](C)[C@@H]1CCCc2c(C)ccc(C)c21 397153 ILBWYBANPKPUQG-HIFRSBDPSA-N 260.377 3.923 0 50 CHAA CCC[C@H](CNc1cc(C)c2cc(C)ccc2n1)N(C)C 1529178088 HQYCMFDDDHVGSK-OAHLLOKOSA-N 285.435 3.994 0 50 CHAA CC(=O)Nc1ccc(O)c(-c2nc3cc(C)cc(C)c3o2)c1 5724790 LHYNOFDTCMMQIY-UHFFFAOYSA-N 296.326 3.776 0 50 CHAA CCCCc1ccc(C(=O)Nc2cc(C)on2)cc1 13744254 QYGJELNAQHELHC-UHFFFAOYSA-N 258.321 3.578 0 50 CHAA Cc1cc(C)n(-c2ncnc3sc4c(c23)C[C@H](C)CC4)n1 306585 KBWWBGZFDVHMLR-SECBINFHSA-N 298.415 3.619 0 50 CHAA COC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1 2539034 CDDYUJMTTJRWJY-UHFFFAOYSA-N 281.311 3.534 0 50 CHAA in-vitro CC(C)C[C@@H](C)c1nc(Cc2ccc3n[nH]cc3c2)no1 809495762 DPRFTOMQUDOLEA-LLVKDONJSA-N 284.363 3.686 0 50 CHAA O=C1[C@H](c2ccccc2)c2ccccc2N1N1CCCCC1 101363279 CHRJPCZVHLAIOQ-GOSISDBHSA-N 292.382 3.566 0 50 CHAA O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1 89855 HWWBUBSEWUZCOC-UHFFFAOYSA-N 273.291 3.640 0 50 CHAA CCc1ccc(NC(=O)CCOc2ccccc2)cc1 133021 NYGVDIUJRNNMRX-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA COc1ccc(CCNC(=O)CCC2CCCCC2)cc1 312138 UKYRPOZSKJGZQT-UHFFFAOYSA-N 289.419 3.714 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1 330527 IGNSRYRDTMDBOH-UHFFFAOYSA-N 294.763 3.612 0 50 CHAA COc1ccc(NC(=O)Cc2coc3ccc(C)cc23)cc1 1058524 WSRPZOSAVJCJEB-UHFFFAOYSA-N 295.338 3.931 0 50 CHAA Cc1cc(CN2CCCC2)cc(-c2ccc(CCN)cc2)c1 2356166943 PLLMLAGJKRCNPA-UHFFFAOYSA-N 294.442 3.759 0 50 CHAA COc1ccccc1/C=C/CNc1ccccc1OC 2894115 BLBNYWRSEDWUAJ-VQHVLOKHSA-N 269.344 3.829 0 50 CHAA COc1ccc(CC[C@H](C)NCc2ccc(F)cc2)cc1 4989477 DGTJZWBZJOTGRG-AWEZNQCLSA-N 287.378 3.945 0 50 CHAA CCCOc1ccccc1C(=O)Nc1cccc(OC)c1 6730079 WAHNMQGXNRCAIJ-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]2C1 100526865 CGWXKEJBRUOWRX-GASCZTMLSA-N 283.371 3.539 0 50 CHAA CC[C@@H](N[C@H]1C[C@H]2CC[C@H]1O2)c1cccc(Cl)c1 245951687 BGACAWNRXVPVDI-APIJFGDWSA-N 265.784 3.701 0 50 CHAA Fc1cc(Br)c(S)cc1Br 67796587 PRDTVAFBIDEWNX-UHFFFAOYSA-N 285.963 3.639 0 50 CHAA Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1 39218901 JBKFVAVNIDDFFD-UHFFFAOYSA-N 266.127 3.807 0 50 CHAA CN(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 71772745 ZYWOHZGVKLMVOE-UHFFFAOYSA-N 269.388 3.727 0 50 CHAA CC[C@@H]1CN(c2ccc3ccccc3n2)CCN1C(C)C 77287690 KGDOGJRMQOZHDQ-MRXNPFEDSA-N 283.419 3.544 0 50 CHAA O=C([C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21)N1CCC[C@H]1c1cccs1 241837568 SLECUNGBSGSPOX-SGMIIOHOSA-N 287.428 3.704 0 50 CHAA O=C(O)CN[C@H](c1ccccc1)[C@H]1CCCc2ccccc21 263573106 LXNICDSATORWSI-PKOBYXMFSA-N 295.382 3.522 0 50 CHAA CCC[C@@H]1CCCN1C(=O)Nc1cc(C)nn1C(C)C 96140912 FXINXSQTAZHWCR-CYBMUJFWSA-N 278.400 3.569 0 50 CHAA Cc1ccc(N2CCC(Sc3ccccc3C)CC2)nn1 95524069 LZRZXDRZSDQHAT-UHFFFAOYSA-N 299.443 3.855 0 50 CHAA C[C@]12CC[C@@H](O)[C@@H](C[C@H]3[C@@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 257345886 MEAPGCUXQDUQKX-VTODNCJKSA-N 276.420 3.569 0 50 CHAA Clc1cnc(OCc2ccccc2)c(Cl)c1 261493585 FFUPPQRWFBAJLW-UHFFFAOYSA-N 254.116 3.967 0 50 CHAA CN(C)c1ccccc1CSc1cccc(O)c1 185693205 YSTVNUOTBVDZAS-UHFFFAOYSA-N 259.374 3.751 0 50 CHAA CC[C@@H](OC1CCCC1)C(=O)N1CCCC[C@H]1C(C)C 170629850 IFPQCPJEUWCPTR-JKSUJKDBSA-N 281.440 3.761 0 50 CHAA C[C@@H]1C[C@@H]1c1cc(NC(=O)Nc2ccsc2Cl)[nH]n1 192379046 JMIJHAVGJVWFIX-RQJHMYQMSA-N 296.783 3.892 0 50 CHAA CCOC(OCC)c1ccc(Br)cc1 57110 BFSNEBVTOODGHZ-UHFFFAOYSA-N 259.143 3.521 0 50 CHAA in-vitro CC(C)(C)c1nnc2sc(-c3ccccc3Cl)nn12 5015417 TYDISJLPKVQIIF-UHFFFAOYSA-N 292.795 3.804 0 50 CHAA CC[C@H](Oc1ccc(C)cc1)C(=O)NC1CCCCC1 14013421 SWOVUWHRRAACQJ-INIZCTEOSA-N 275.392 3.601 0 50 CHAA Cc1ccccc1CC[C@H]1CCCN(C(=O)CC2CC2)C1 15061740 ZHVDOJZYQMPWEM-QGZVFWFLSA-N 285.431 3.966 0 50 CHAA Clc1cccc(NCn2nnc3ccccc32)c1Cl 231630 CKZSPQIIOBZZRC-UHFFFAOYSA-N 293.157 3.808 0 50 CHAA Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1C 35001 WZRSCRVQBOYIKK-UHFFFAOYSA-N 251.333 3.654 0 50 CHAA CC1(C)CCC[C@]2(CCN2Cc2nc(C3CCC3)no2)C1 2325827684 NHMZFKMXQFKYMD-KRWDZBQOSA-N 289.423 3.882 0 50 CHAA Cc1ccc(OC(=O)c2ccco2)c(Br)c1 149035 QDMUGHGMGMMIPK-UHFFFAOYSA-N 281.105 3.570 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1 240674 FVZZLPYDVXZKHO-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA O=C(Nc1ccc(F)cc1)c1ccccc1Br 241587 GARLNRUQNQMJAB-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1ccc(C)o1 376309 DZVNDEXRDLKHKL-UHFFFAOYSA-N 257.333 3.965 0 50 CHAA COc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1 482287 FEUAMKKMPAXGDP-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA Cc1ccc(SCCC(=O)Nc2cccnc2)cc1 555080 QMBNONGIYCEIHE-UHFFFAOYSA-N 272.373 3.511 0 50 CHAA Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3F)c2c1 2327627 UNAHHCGXQPBAFH-UHFFFAOYSA-N 296.345 3.588 0 50 CHAA biogenic COc1ccc(C(=O)CCNc2ccc(C)c(F)c2)cc1 2519809 MJINAIIDIZKLPL-UHFFFAOYSA-N 287.334 3.828 0 50 CHAA CC(C)COc1ccc(C(=O)c2ccccc2)cc1 2905552 SRSBBBYHBUDRNR-UHFFFAOYSA-N 254.329 3.952 0 50 CHAA S=C(NCc1ccccc1Cl)Nc1ccccc1 3160360 ZQZBWCIEDLSRHK-UHFFFAOYSA-N 276.792 3.827 0 50 CHAA CC(C)COc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1 7184311 GLFHMCLGMCCZRP-AWEZNQCLSA-N 298.386 3.607 0 50 CHAA Brc1ccc2[nH]nc(-c3ccccc3)c2c1 10150751 QXKKPVVOOWBLND-UHFFFAOYSA-N 273.133 3.992 0 50 CHAA O=C(CCC1CCCC1)Nc1nnc(C2CCC2)s1 61717594 OKUMPTQWPHRSSU-UHFFFAOYSA-N 279.409 3.715 0 50 CHAA O=C(NCc1cccc(O)c1)[C@@H]1CCC[C@@H]1c1ccccc1 448983782 OZKBUQUXQJNMPV-QZTJIDSGSA-N 295.382 3.592 0 50 CHAA CCc1cc2c(nc(-c3ccccc3)n3cnnc23)s1 41090410 UAEPLOLADUDLSJ-UHFFFAOYSA-N 280.356 3.568 0 50 CHAA C[C@@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 253596744 VMYTXBKVYDESSJ-CWTKERLFSA-N 288.431 3.879 0 50 CHAA CSc1cccc(-c2ccc(C(=O)NC3CC3)cc2)c1 534647178 AFAWZZPJQYOOKZ-UHFFFAOYSA-N 283.396 3.968 0 50 CHAA C[C@@H]1CC(Nc2nc(-c3cccnc3)cs2)C[C@@H](C)O1 1615044918 UNBKWUQITBRTGN-GHMZBOCLSA-N 289.404 3.573 0 50 CHAA Oc1cc(F)c(-c2ccc3cncnc3c2)cc1Cl 1245670257 TWTIXOCTRJAFIQ-UHFFFAOYSA-N 274.682 3.795 0 50 CHAA CCO[C@H](C)c1ccc(-c2cnn(C)c2CC)cc1 1506424345 ADFPAMYVWMIURG-GFCCVEGCSA-N 258.365 3.747 0 50 CHAA c1ccc(-c2ccc(OC[C@H]3CCCNC3)cc2)cc1 12137827 MDVRKAYQQIZQKM-HNNXBMFYSA-N 267.372 3.732 0 50 CHAA C[C@]12CC=C3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O 14451031 SONVSJYKHAWLHA-RYRKJORJSA-N 268.356 3.727 0 50 CHAA S=C(Nc1ccccc1)N1CCCN1c1ccccc1 18203402 NGWSZQWDCWRZGX-UHFFFAOYSA-N 283.400 3.511 0 50 CHAA FC(F)(F)[C@H]1CCC[C@H](c2nnc(-c3ccncc3)o2)C1 1322295354 ARYJSIIBLWSDHA-QWRGUYRKSA-N 297.280 3.968 0 50 CHAA Cc1c(O)c(C=O)cc2c1O[C@@H](c1ccccc1)CC2 337272 YXMLURKPTIXIQH-OAHLLOKOSA-N 268.312 3.579 0 50 CHAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N1CCCCC1 41076 ZJWDOFFPWVGJRL-ONGXEEELSA-N 276.207 3.590 0 50 CHAA CC(C)NC(=O)/C(=C/c1ccccc1)c1ccccc1 117620 MAVLOCUHSSXSND-GHRIWEEISA-N 265.356 3.752 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)c1ccccc1Cl 137165 GSLAYCGLDVERIV-GXFFZTMASA-N 251.757 3.649 0 50 CHAA CCN(C(=O)NC1CCCCC1)C1CCCCC1 401705 KBSHFCCZTIMGTG-UHFFFAOYSA-N 252.402 3.683 0 50 CHAA COc1ccc(NC(=O)CSCc2ccccc2)cc1 402140 RUEMFEPQDKRQKT-UHFFFAOYSA-N 287.384 3.567 0 50 CHAA C[C@H](NC(=O)c1ccccc1)[C@H](C)c1ccccc1 409649 RMXROQKIFNNZMR-KBPBESRZSA-N 253.345 3.609 0 50 CHAA O=C(Nc1ccccc1N1CCCC1)c1ccc(F)cc1 463591 CZOISAYCNSPMIU-UHFFFAOYSA-N 284.334 3.678 0 50 CHAA Cc1cc(C)c(NS(=O)(=O)Cc2ccccc2)c(C)c1 1217685 WBROQNWDBMQZIF-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA C[C@@H](COc1ccc2ccccc2c1)N1CCCC1 2518796 VDQNNIKKGMUASA-AWEZNQCLSA-N 255.361 3.703 0 50 CHAA C[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)O 6007558 KXNUIPJWPYXKIL-ZDUSSCGKSA-N 284.355 3.864 0 50 CHAA C[C@H]1CCC[C@@H](O[C@@H](C)C(=O)NC[C@H]2CCC[C@@H](C)C2)C1 225435073 OWEXEDULHIJEPO-JSRQGNBESA-N 295.467 3.913 0 50 CHAA c1ccc(COCc2[nH]cnc2-c2ccccc2)cc1 65529358 KTBGUMZAOAMJSZ-UHFFFAOYSA-N 264.328 3.794 0 50 CHAA CN1CCCC[C@H]1Cn1cnc(-c2ccccc2)c1C1CC1 65406109 SSVOIILOKQILHB-KRWDZBQOSA-N 295.430 3.912 0 50 CHAA CC(C)Nc1ccnc(-c2cc(F)cc(Cl)c2)n1 216035251 TUWSVUNBHILQLG-UHFFFAOYSA-N 265.719 3.756 0 50 CHAA CC(=O)c1ccc(Oc2ccccc2Br)nc1 212850253 KTDVCGDWMVMSFQ-UHFFFAOYSA-N 292.132 3.839 0 50 CHAA CCn1nc(CNc2ccc3cc[nH]c3n2)c2ccccc21 72409891 KBQHWIPAXBCNFU-UHFFFAOYSA-N 291.358 3.545 0 50 CHAA COC[C@@H](C)Sc1nnc(-c2ccc(C(C)C)cc2)o1 172922690 YZPOYGYJWMYTPX-LLVKDONJSA-N 292.404 3.987 0 50 CHAA CCCCOc1ccc(C)cc1-c1cnc2nnc(C)n2c1 426606835 ZAMYGRDROSZFFW-UHFFFAOYSA-N 296.374 3.587 0 50 CHAA CC(C)(C)OC(=O)n1ccc2ncc(Br)cc21 97756670 YVNVBORCVHGQRV-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA C[C@@H](CCN(C)Cc1noc(C2CCC2)n1)c1ccccc1 97217636 GVFXVYQBYAWVBU-AWEZNQCLSA-N 299.418 3.963 0 50 CHAA CC1(C)Cc2cccc(CNc3ccc(F)cn3)c2O1 181573802 MBSBNOCHFYIUQJ-UHFFFAOYSA-N 272.323 3.546 0 50 CHAA CC(C)c1nnc(CN[C@H](C)c2ccc(F)cc2Cl)o1 183793475 AUIHBQTUQRQQBV-SECBINFHSA-N 297.761 3.836 0 50 CHAA Clc1cccc(CN2CCN(c3ccccc3)CC2)c1 55542908 DTMFRTHCCFSRNT-UHFFFAOYSA-N 286.806 3.662 0 50 CHAA c1csc(-c2nccn2CCCO[C@H]2CCCCO2)c1 191746913 KEZXEKIKPDGROA-AWEZNQCLSA-N 292.404 3.545 0 50 CHAA CCOc1ccccc1OCCOc1ccc(F)cc1 2983887 LBAPPHMEVOLEJF-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA CC(C)O[C@H](C)c1nnc2n1CC1(CCCCCC1)C2 1772814966 WUDTWYHJYFABBZ-CYBMUJFWSA-N 277.412 3.661 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(Cl)cn2)s1 13746864 LUHZLBFKKIPYNY-UHFFFAOYSA-N 266.753 3.611 0 50 CHAA Cc1cccc(-c2cn[nH]c2[C@@H]2CCCN(CC3CC3)C2)c1 19111070 XUBRKMBDYIPJDX-QGZVFWFLSA-N 295.430 3.975 0 50 CHAA C[C@@H](N/C(=C/C(F)(F)F)Nc1cccnc1)C(C)(C)C 5570362 ZAKRVLZORBUQLP-BKLZJWBFSA-N 287.329 3.921 0 50 CHAA COc1ccc(-c2cccc3ocnc23)cc1OC 1239616433 ABNMKPONBOFADC-UHFFFAOYSA-N 255.273 3.512 0 50 CHAA C=CC(=O)N(Cc1ccc(C)cc1)c1ccccc1 1875367395 GXVUSWUGZQTCNR-UHFFFAOYSA-N 251.329 3.714 0 50 CHAA CC1(C)CN(C(=O)CC2CC3(CC3)C2)c2ccccc2O1 2325841334 OYCGKBGERAPPNF-UHFFFAOYSA-N 285.387 3.771 0 50 CHAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](C)C1 399653 LDDWFISNZINVSZ-SNVBAGLBSA-N 282.771 3.612 0 50 CHAA CCc1cccc(CC)c1NC(=O)Nc1nccs1 401900 HPXQUGACSGHZCA-UHFFFAOYSA-N 275.377 3.912 0 50 CHAA Brc1cccc(-c2cn3ccccc3n2)c1 433057 AKQIBJOTAFMVCY-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA Cc1ccccc1-n1c(CC(C)C)nc2ccccc2c1=O 507448 DJNLXHQUYNLJSB-UHFFFAOYSA-N 292.382 3.893 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)Nc2cccnc2)cc1 617823 NENPOBLHIWMBCG-LBPRGKRZSA-N 272.373 3.509 0 50 CHAA COc1ccc(NC(=S)Nc2ccccc2C)cc1 618941 NERIXXGHVFINSN-UHFFFAOYSA-N 272.373 3.813 0 50 CHAA CC(=O)Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1 1236728 VDVQFACVWPQOQR-UHFFFAOYSA-N 298.269 3.524 0 50 CHAA CCCCNc1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O 4741290 JXGWERRQHARVSH-CQSZACIVSA-N 295.386 3.601 0 50 CHAA Cc1cc(C)n(C(=O)[C@@H](C)Oc2ccc(C(C)C)cc2)n1 4749975 MIGFTRDGGCZKBK-CQSZACIVSA-N 286.375 3.731 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(Cl)cc2F)cc1 6698298 DCMQFKWXBRBSHA-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA Cc1ccc(NC(=O)N[C@@H](C)c2ccncc2)c(C)c1 6715177 WYDJZBQXDODOFO-ZDUSSCGKSA-N 269.348 3.581 0 50 CHAA CC(C)NCc1cccc(OCc2ccccc2F)c1 10435956 UCFRYLISROETOU-UHFFFAOYSA-N 273.351 3.903 0 50 CHAA CC(C)C[C@@H](NC1CSCCSC1)c1cccnc1 67955853 BERAAPHPPWCDNF-OAHLLOKOSA-N 296.505 3.607 0 50 CHAA Cc1nc(C(=O)NC(c2ccccc2)c2ccccc2)co1 22538473 SVQHUAXUJDSVHO-UHFFFAOYSA-N 292.338 3.502 0 50 CHAA Cc1ccccc1CCN(C)Cc1nc2ccccc2[nH]1 20661412 HGSIZIIWJNYCRQ-UHFFFAOYSA-N 279.387 3.546 0 50 CHAA COc1ccc(-c2ccc([C@@H](C)O)cc2)c2cccnc12 65455410 RHUYZGMYDMDURT-GFCCVEGCSA-N 279.339 3.964 0 50 CHAA O=C(c1ccccc1F)N1CCC[C@@H]1c1ccccc1F 36621030 SCWGBDHKOWQKLR-MRXNPFEDSA-N 287.309 3.942 0 50 CHAA O=C(Nc1ccncc1)N[C@@H]1CCC[C@@H]1Cc1ccccc1 120749634 SPQXVEXGNHMKKM-NVXWUHKLSA-N 295.386 3.615 0 50 CHAA FCCCN1CCC[C@H](CCc2ccc(F)cc2)C1 72162834 FVTYFVHJBLYVGA-OAHLLOKOSA-N 267.363 3.830 0 50 CHAA COc1cc2nccc(Cl)c2cc1Br 139748565 UZQYUZCQWPAWIL-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA Cc1cccc2nc(CN(C)Cc3coc(C(C)C)n3)[nH]c12 97437005 IXYXNOAFAHPYLT-UHFFFAOYSA-N 298.390 3.615 0 50 CHAA c1cncc([C@H](Nc2nc3ccccc3o2)C2CC2)c1 408513655 FHVIRFFQQYUROV-OAHLLOKOSA-N 265.316 3.786 0 50 CHAA Clc1ccc(OCc2nc([C@@H]3CCOC3)cs2)cc1 273917724 QALQYVHHQRAUCG-SNVBAGLBSA-N 295.791 3.879 0 50 CHAA CC(C)=CCNC(=O)/C=C/c1cc2ccccc2o1 170611362 VDYVZJYKFDGHLB-BQYQJAHWSA-N 255.317 3.528 0 50 CHAA CCOc1ccc(OCCCCNC(C)(C)C)cc1 3461604 HBIMEUUFNVKLQX-UHFFFAOYSA-N 265.397 3.632 0 50 CHAA COc1ccccc1CNC1C2CC3CC(C2)CC1C3 4700153 VHQLASZVOXOLKZ-UHFFFAOYSA-N 271.404 3.610 0 50 CHAA O=C(NCc1cccs1)c1csc2c1CCCC2 13328586 XQGGBXJFMQIATE-UHFFFAOYSA-N 277.414 3.618 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1ccc(F)cc1Cl 6731058 HYKNFNDOELBJGL-UHFFFAOYSA-N 285.105 3.780 0 50 CHAA COc1ccc(-n2ncc(-c3ccc(Cl)cc3)c2N)cc1 215851718 XXUXSNNDKZEYJY-UHFFFAOYSA-N 299.761 3.784 0 50 CHAA in-vitro CCCC(C(=O)O)(c1ccccc1)c1ccccc1 2022234 IVYXLCYENQNVHM-UHFFFAOYSA-N 254.329 3.857 0 50 CHAA in-vitro O=C(c1nc(-c2ccccc2)cs1)N1CC[C@@H]1CC1CC1 2325797044 YXWOYDUIJUIEFY-CQSZACIVSA-N 298.411 3.825 0 50 CHAA Cc1ccccc1NC(=O)COc1c(C)ccc(C)c1C 144481 MWHNWBMKLBRIMN-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA O=C(Oc1ccc(F)cc1)c1ccc(Br)cc1 149549 PXOUBADUWAGFJF-UHFFFAOYSA-N 295.107 3.807 0 50 CHAA O=C(c1ccccc1)N(Cc1ccccc1)c1ccccn1 183052 RQQKNGSEULEQHA-UHFFFAOYSA-N 288.350 3.929 0 50 CHAA CC(=O)c1ccc(OC(C)C)c(CN2CCCCC2)c1 198236 RLSSIIDPEZMONF-UHFFFAOYSA-N 275.392 3.662 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc(F)c(F)c1 259011 QUFNVNAYXOAYTI-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1OC 468268 WFGAHGZIDGMIFG-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA Fc1ccccc1OCCSc1nc2ccccc2[nH]1 2056451 YQEXGNBKNUWQGH-UHFFFAOYSA-N 288.347 3.873 0 50 CHAA CCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl 3074868 HDTRHEXEDUHUMQ-UHFFFAOYSA-N 286.369 3.609 0 50 CHAA O=C(Nc1ccc(C(F)(F)F)cc1)c1ccco1 3566707 ANDCLSZOOSLWNK-UHFFFAOYSA-N 255.195 3.551 0 50 CHAA CCOc1c(CNCc2ccco2)cc(Cl)cc1OC 10475365 UFPPLXWNUNNEPE-UHFFFAOYSA-N 295.766 3.630 0 50 CHAA Cc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1 9499639 YNPYAEBADGLVLS-UHFFFAOYSA-N 293.370 3.841 0 50 CHAA c1cc(-c2ccoc2)cc(-c2ccn(C[C@H]3CCCO3)n2)c1 20539104 LYYHOAHUHVIONF-QGZVFWFLSA-N 294.354 3.989 0 50 CHAA COc1ccc(NC(=O)NCc2ccc(C3CC3)cc2)cc1 252487661 HZERJDVKJSSJDZ-UHFFFAOYSA-N 296.370 3.894 0 50 CHAA CO[C@@H](C)c1nsc(Oc2ccc3ncccc3c2)n1 252490469 KUGYKYZSUGSCOU-VIFPVBQESA-N 287.344 3.586 0 50 CHAA Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)O 84339 OQMMFJJOGGBCJC-MRVPVSSYSA-N 253.754 3.825 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1F 1460330 RGRPFMHPGZNPQN-OCHBPSSRSA-N 281.330 3.817 0 50 CHAA Clc1ccc(CN2CCCC[C@@H]2CCn2ccnc2)o1 215704073 GGMXHWUVDADWEX-CYBMUJFWSA-N 293.798 3.574 0 50 CHAA COc1ccc2c(c1F)CC[C@@H]2NCc1occc1C 293389728 IVNOLNOKKBSCPW-ZDUSSCGKSA-N 275.323 3.513 0 50 CHAA O=C(Nc1cccc(Cl)c1F)N1C[C@H]2CC=CC[C@H]2C1 299778990 RVZYNDAMSCUIFC-PHIMTYICSA-N 294.757 3.909 0 50 CHAA Cc1ccccc1-n1cc(CN2C[C@H]3CC=CC[C@H]3C2)cn1 825235306 IXKABPKIVDMKHB-HDICACEKSA-N 293.414 3.579 0 50 CHAA CC(C)(C)OC(=O)n1c([Si](C)(C)C)cc2ccccc21 169954489 ABGOFOVJJKPFNA-UHFFFAOYSA-N 289.451 3.970 0 50 CHAA in-vitro C[C@H](Oc1ccccc1)c1nc(-c2ccccc2)n[nH]1 63847661 ODQTXTJVMAFMQW-LBPRGKRZSA-N 265.316 3.612 0 50 CHAA Cc1conc1C(=O)Nc1cccc(N2CCCCC2)c1C 1615613786 CKHGBTGHXFICBV-UHFFFAOYSA-N 299.374 3.534 0 50 CHAA CC(C)(C)OC(=O)n1cc2cc(Br)ccc2n1 307279463 XCJQNXJSTSXPQI-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA Cc1ccc(Cl)c(OCC(=O)Nc2ccccc2F)c1 5347495 GDOQXBRIEKGIHT-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA CCCNC(=O)c1ccc(-c2ccc(O)cc2CC)cc1 1772804233 JTCSIQWQUSIHPF-UHFFFAOYSA-N 283.371 3.761 0 50 CHAA O[C@H]1C[C@@H]2CN(Cc3ccc(C4CCCCC4)s3)C[C@H]12 1772703858 FWWUQAXFJGYPJK-KBMXLJTQSA-N 291.460 3.608 0 50 CHAA O=C(c1ocnc1-c1ccccc1)N1CCCC2(CCC2)C1 451316267 ALYQYJOVAYQXKU-UHFFFAOYSA-N 296.370 3.748 0 50 CHAA Cc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1F 499755774 FLBWMERGPIRIJL-MRXNPFEDSA-N 283.346 3.764 0 50 CHAA COc1ccc(-c2nc(C)ncc2-c2ccccc2)c(O)c1 84459868 OBLPRGCSVQRQRW-UHFFFAOYSA-N 292.338 3.833 0 50 CHAA c1ccc2c(c1)CCC[C@@H]2NC1CSCCSC1 952960566 VJXPPBFSAYMRNI-HNNXBMFYSA-N 279.474 3.502 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccc1 178946 UKFUQOBMIGDDJB-UHFFFAOYSA-N 292.338 3.580 0 50 CHAA Cc1cc(C)c2c(=O)cc(C(F)(F)C(F)F)oc2c1 306487 BEYPOHFCKNIGMU-UHFFFAOYSA-N 274.213 3.767 0 50 CHAA CC1=NN(C(=O)CCc2ccccc2)[C@H](c2ccccc2)C1 1443650 RPKXMRBSVLTEJJ-SFHVURJKSA-N 292.382 3.969 0 50 CHAA C[C@H](C1CC1)N(C(=O)c1cccnc1)c1ccccc1 1517752 OXXRUGCXDWKKCV-CYBMUJFWSA-N 266.344 3.527 0 50 CHAA CCCCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1 1884825 ILOBCRIQQKHDIZ-UHFFFAOYSA-N 272.300 3.716 0 50 CHAA C[C@@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1 2995209 SJZCIEKWBVCEMZ-GFCCVEGCSA-N 266.296 3.933 0 50 CHAA biogenic Nc1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1 7468641 DSHDIRLLJQAMDX-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA COc1ccc(CN[C@@H](C)c2ccccc2)c(OC)c1 8534266 WULSDLZNYCLHHC-ZDUSSCGKSA-N 271.360 3.555 0 50 CHAA CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 555918 HAUHKAPFHBCCRK-UHFFFAOYSA-N 277.327 3.645 0 50 CHAA O=C(CC(=O)C(F)(F)F)c1csc2ccccc12 100473617 NFWFGKBSGANQQK-UHFFFAOYSA-N 272.247 3.606 0 50 CHAA COc1cc(C)c(-c2nc(Cn3ccnc3)c(C)o2)cc1C 67867677 MENLBLFESPVBTR-UHFFFAOYSA-N 297.358 3.520 0 50 CHAA O=C(Nc1ccnc2ccc(F)cc12)c1cccs1 28539251 IKXGZCKCDRUUMT-UHFFFAOYSA-N 272.304 3.688 0 50 CHAA C/C(=C\c1ccccc1)CN1CCC[C@@H](Cn2ccnc2)C1 65396090 WLURVHJZCYHWKC-XYSGSMRZSA-N 295.430 3.699 0 50 CHAA O=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)CC1CCC1 253429401 CQOQLRAANINWMF-JKSUJKDBSA-N 291.435 3.707 0 50 CHAA CCC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1C 36567044 FCTJILWXNQIURA-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA O=C(Nc1ccc(CCC(F)(F)F)cc1)Nc1cn[nH]c1 175895960 CYUQBORWLWCSSE-UHFFFAOYSA-N 298.268 3.549 0 50 CHAA CCNC(=O)Cc1ccc(-c2cccc([C@@H](C)OC)c2)cc1 426498369 CZBMUGUCVGVZOZ-CQSZACIVSA-N 297.398 3.740 0 50 CHAA Cc1nc(C)c(C)c(N[C@@H](C)c2nc(C)sc2C)n1 91644378 GHEUGIRYDKDTAW-VIFPVBQESA-N 276.409 3.648 0 50 CHAA CC[C@H](NC(=O)c1ccc2oc(C)cc2c1)c1nc(C)c[nH]1 91269970 GXSBXZAVNICIIP-AWEZNQCLSA-N 297.358 3.654 0 50 CHAA Clc1cccc2c1OCCC[C@@H]2NCc1ccncc1 180991228 XWGPBARQRCOBTR-HNNXBMFYSA-N 288.778 3.739 0 50 CHAA c1ccc([C@@H]2OCC[C@H]2CNc2ccnc(C3CC3)n2)cc1 192247645 SHCILBHHMBQOKI-RDJZCZTQSA-N 295.386 3.544 0 50 CHAA Cc1ccc2c(c1)[C@H](Nc1ncnc3onc(C)c13)CCC2 192516561 OSSPQIHHXMOFJF-CQSZACIVSA-N 294.358 3.724 0 50 CHAA C[C@H](Oc1ccc(F)cc1)c1nnc2n1CC(C)(C)CC2 1616038570 MATGKUQSSFGJSU-NSHDSACASA-N 289.354 3.530 0 50 CHAA CC(C)C(=O)NC(c1ccccc1)c1ccccc1 438502 ZDHMLHRXLMDODX-UHFFFAOYSA-N 253.345 3.548 0 50 CHAA O=c1[nH]c2ccccc2nc1/C=C/c1ccc2ncccc2c1 4248178 IEYOMRNZOGKIOI-CSKARUKUSA-N 299.333 3.642 0 50 CHAA O=c1ccc(-c2ccccc2)nn1Cc1ccccc1Cl 5388300 AACLMKOEALTNTP-UHFFFAOYSA-N 296.757 3.612 0 50 CHAA CNCc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 5910019 WAXXEZNURJVVLS-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(Br)cc1F 12648591 DMHILFAMOKMHSO-UHFFFAOYSA-N 290.132 3.935 0 50 CHAA in-vitro CC(C)c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1 213041 LOTKUUXABDKAIX-HNNXBMFYSA-N 254.377 3.745 0 50 CHAA in-vitro Nc1ccc(O)c(-c2nc3c(ccc4ccccc43)o2)c1 216763076 RONGXHIBGIUNNW-UHFFFAOYSA-N 276.295 3.936 0 50 CHAA COc1ccccc1-c1cc(C(=O)O)c2cccc(C)c2n1 2521245 RDVMRVKYVWORRU-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA in-vitro Cc1cnc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)o1 1875284399 YEAOGFCHASZFER-UHFFFAOYSA-N 282.347 3.602 0 50 CHAA COc1ccnc(CSC[C@@H]2CC[C@H]3C[C@H]3C2)c1OC 1166595359 UUGRGWQKODICDE-FRRDWIJNSA-N 293.432 3.768 0 50 CHAA COC[C@H](NC1(C(C)C)CC1)c1ccc2[nH]ccc2c1 2325803346 BJXSZAPJVSSSGG-INIZCTEOSA-N 272.392 3.634 0 50 CHAA C[C@H](N[P@](C)(=O)c1ccccc1)c1ccccc1 393413 FWGLYSIXSWYMEO-SCLBCKFNSA-N 259.289 3.571 0 50 CHAA COc1ccc(CCc2sc3ccccc3[n+]2C)cc1 404972 FCMKUTVSJOEKRP-UHFFFAOYSA-N 284.404 3.520 0 50 CHAA S=c1[nH]nc(Nc2ccccc2)n1-c1ccccc1 2472777 ADVANMXLTWBUFC-UHFFFAOYSA-N 268.345 3.673 0 50 CHAA CCCCN(C)CCOc1cccc2ccccc12 3003641 LMKAHGAZLKIAJD-UHFFFAOYSA-N 257.377 3.951 0 50 CHAA O=C(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 4012923 WIWCHWGNONICJI-UHFFFAOYSA-N 286.371 3.618 0 50 CHAA CCC1CCC(NCCc2ccc(OC)cc2)CC1 4986218 SMPMQCLCUXPREI-UHFFFAOYSA-N 261.409 3.796 0 50 CHAA CC(=O)C(CCCCOc1c(C)cccc1C)C(C)=O 23115338 DPFLEBVHBURETR-UHFFFAOYSA-N 276.376 3.647 0 50 CHAA O[C@H]1CCCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C1 23280078 CLTYSGARAHLXKA-AWEZNQCLSA-N 291.778 3.557 0 50 CHAA C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 101706970 NBDWCOHJPGBZBD-MPXAEWJHSA-N 277.795 3.895 0 50 CHAA Cc1nc(Nc2ccc3[nH]ncc3c2)c2c(C)csc2n1 302168994 SUYFAIFHCYFZNA-UHFFFAOYSA-N 295.371 3.928 0 50 CHAA COc1cc2c(cc1OC)CN(CC1CCCCC1)CC2 23281953 UHHFHXOKBCCZJZ-UHFFFAOYSA-N 289.419 3.642 0 50 CHAA Cc1ccc(C(=O)C(=O)N2CC[C@H](C)[C@H]3CCCC[C@H]32)cc1 252457172 KCLHBVXAHJATLE-USXIJHARSA-N 299.414 3.605 0 50 CHAA C[C@@H](O)c1ncc(CNC(C)(C)CC(C)(C)C)s1 253428655 KKRNRFRPOOWACG-SNVBAGLBSA-N 270.442 3.501 0 50 CHAA COc1ccc(F)c(CN2CC[C@H]2c2ccccc2)c1 215082685 ZQQVNNOLONYJMZ-KRWDZBQOSA-N 271.335 3.781 0 50 CHAA CC(C)n1ccc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)n1 241739118 RAEITRUGDSPZGE-GDBMZVCRSA-N 289.423 3.649 0 50 CHAA C[C@H](c1cccc(-c2ncc(Cl)cn2)c1)N1CCCC1 426389490 RVXZQBCBHDVGHH-GFCCVEGCSA-N 287.794 3.954 0 50 CHAA CCc1c(C(=O)N2CC=C[C@H]2C(C)C)[nH]c2ccccc12 97797703 COFWMLHLGPWRCA-INIZCTEOSA-N 282.387 3.767 0 50 CHAA c1ccc(CCn2nc(C3CC3)nc2C2CCC2)cc1 670472632 VQJKKQRPNHKLTA-UHFFFAOYSA-N 267.376 3.666 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1ccccc1C(C)C 952861043 XFYZOMJBRBYMLE-ZDUSSCGKSA-N 258.365 3.992 0 50 CHAA COC(=O)c1ccc(CNc2ccc(SC)cc2)cc1 277372 LFTIGYODHNFRNO-UHFFFAOYSA-N 287.384 3.807 0 50 CHAA CNc1nc(C)c(-c2cc(C)c(OC)c(C)c2)s1 1506411828 UUNXXJBULCNIMK-UHFFFAOYSA-N 262.378 3.786 0 50 CHAA Cc1nnc(NCCCC[C@@H]2CCCO2)c2ccccc12 1506431545 OLXKDPYDPCGBPV-CQSZACIVSA-N 285.391 3.699 0 50 CHAA Cc1cc2nc(CN(C)CC[C@H]3CC3(F)F)[nH]c2cc1C 1506402438 SCFJOJKRWVIITD-LBPRGKRZSA-N 293.361 3.657 0 50 CHAA Cc1ccccc1NC(=S)NC(=O)/C=C/c1ccccc1 284303 MCTHUBLXODQESB-VAWYXSNFSA-N 296.395 3.521 0 50 CHAA COc1ccc(-c2ccncc2)cc1Br 2563851 JOCCQFWHBVVRNV-UHFFFAOYSA-N 264.122 3.520 0 50 CHAA in-vitro COc1ccccc1NC(=O)NCc1ccc(Cl)cc1 5049911 LTBJQPAJKBSCCP-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA CCc1cc2c(=O)c(-c3ccc(OC)cc3)coc2cc1O 5686755 WHSGEXQLXZKQKY-UHFFFAOYSA-N 296.322 3.737 0 50 CHAA biogenic COc1cccc(NC(=O)C2[C@H]3CCC=CCC[C@H]23)c1 13648079 WDAXOBKVWURYGP-GJZGRUSLSA-N 271.360 3.626 0 50 CHAA O=C(O)c1c(F)c(F)c(-c2ccccc2)c(F)c1F 16671666 MVFMACFGAIIUBH-UHFFFAOYSA-N 270.181 3.608 0 50 CHAA OCCN1CCC[C@H](c2ccccc2)[C@@H]1c1ccccc1 17290140 HIQQFDVZPBVYFL-MOPGFXCFSA-N 281.399 3.600 0 50 CHAA O=Cc1c(Br)cccc1OCCC(F)(F)F 169725232 ABAOIPDTJOPKPB-UHFFFAOYSA-N 297.070 3.593 0 50 CHAA CS[C@@H](C(=O)N[C@@H]1CCSC(C)(C)C1)C(C)(C)C 1875271843 FADOBKOPDJAOJI-MNOVXSKESA-N 289.510 3.555 0 50 CHAA Cc1cccc(OCC(=O)N(C)CC2(CC(C)C)CC2)c1 1875335182 VQFOLYBZZGNGBC-UHFFFAOYSA-N 289.419 3.659 0 50 CHAA N[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1 335638 AKMMVPFDNDRZLO-ZDUSSCGKSA-N 251.251 3.754 0 50 CHAA Cc1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1 227096 HKTUZGYBRYCWKD-UHFFFAOYSA-N 299.395 3.742 0 50 CHAA CCCn1c([C@@H](O)c2cccc(OC)c2)nc2ccccc21 233947 YLLYEDXFZYPVQE-KRWDZBQOSA-N 296.370 3.537 0 50 CHAA O=C(Cc1ccccc1)Nc1ccc(Br)cc1 280937 XFXSNNWNLVLUOY-UHFFFAOYSA-N 290.160 3.630 0 50 CHAA O=C(Nc1cccc2ccccc12)[C@@H]1CC12CCC2 284580 YGLOSFUWWAXVNT-AWEZNQCLSA-N 251.329 3.969 0 50 CHAA CO[C@H]1CCCC[C@H]1Nc1cccc(SC)c1 293357 ZIMZFSOQTMGWGR-KGLIPLIRSA-N 251.395 3.778 0 50 CHAA Cc1ccc(O)c(-c2ccnn2-c2ccccc2)c1 404243 KJQPHCSLONHFTM-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA CCOc1ccc(NC(=O)c2cccc(C)c2OC)cc1 455164 OUOGVGWAAZENQX-UHFFFAOYSA-N 285.343 3.655 0 50 CHAA Cc1ccc(C(=O)NCc2ccccc2)c(Cl)c1 458493 KJKXDCKZVDCTDL-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA Cc1n[nH]c(C)c1CCCCCOc1ccccc1F 2497263 YZZKYRVOMDNYLU-UHFFFAOYSA-N 276.355 3.957 0 50 CHAA Cc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1 2982708 YJCNCLVLKVJLCG-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA COCCCNCCCOc1cc(C)cc(C(C)C)c1 3001901 MJKRJIDZDNLBOV-UHFFFAOYSA-N 279.424 3.513 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccco1)N2 3905471 JRMFPRLCQZRNAX-IUIKQTSFSA-N 255.317 3.832 0 50 CHAA biogenic COc1ccc(C[C@H](C)N[C@H]2CCCC[C@H]2C)cc1OC 4021996 DBBKYSFKMHTXAC-YCPHGPKFSA-N 291.435 3.803 0 50 CHAA COc1ccccc1OCc1nnc(-c2ccc(C)cc2)o1 4841581 FDBAWSUSRJSBPQ-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA Cc1ccc(CC(=O)Nc2cc(C)ccc2F)cc1 6742577 ULJQVONCCQUMKG-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CSc1ccc(CN(Cc2cc(C)n[nH]2)C2CC2)cc1 55414629 DFVZTZDBSRHKTL-UHFFFAOYSA-N 287.432 3.605 0 50 CHAA c1coc([C@H]2CCCCN2Cc2cnc(C3CC3)nc2)c1 459358894 XJOJVYLJYPKKIK-OAHLLOKOSA-N 283.375 3.674 0 50 CHAA Cc1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)co1 22538152 VEKLIWCPZXXNGA-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA O=C(NC1CCCCC1)N(CC1CC1)c1ccccc1 23119801 CDFDRTKDCZNDAU-UHFFFAOYSA-N 272.392 3.945 0 50 CHAA CCN(C)C1CCN(c2cccc(-c3ccco3)c2)CC1 63845248 IAUXOHDVHKTCMN-UHFFFAOYSA-N 284.403 3.867 0 50 CHAA CCC(=O)NCc1ccccc1-c1ccc(OC)cc1C 67696696 HLTBIMHWOAZAQI-UHFFFAOYSA-N 283.371 3.697 0 50 CHAA FC(F)(F)c1cncc(OCc2ccccc2)c1 66323300 OXCFWRVTTLSOGH-UHFFFAOYSA-N 253.223 3.679 0 50 CHAA O=C(N[C@@H]1CCCc2ccccc21)N1CCC(F)(F)CC1 426633968 PDWBBJHWNMLJJW-CQSZACIVSA-N 294.345 3.505 0 50 CHAA COc1ccc(-c2ccc(Cn3nc(C)cc3C)cn2)cc1 426380311 FIYOMSHJYRNQKR-UHFFFAOYSA-N 293.370 3.619 0 50 CHAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3C(=O)[C@H](C)CC[C@@H]32)C1 238899553 GOCNYSCJLWRRBG-VUGYMSSZSA-N 290.403 3.670 0 50 CHAA biogenic Cc1ccc2ncc(-c3cc(C4CC4)ncn3)cc2c1 97675554 OSRNBRDQRWJKSH-UHFFFAOYSA-N 261.328 3.878 0 50 CHAA Cc1cnccc1N1CCC(c2nccn2C(C)C)CC1 95497027 LRIXEKCJQRHHFN-UHFFFAOYSA-N 284.407 3.551 0 50 CHAA COc1ccc(-c2nc(C)nc3ccsc23)cc1F 1239576738 VKYNCMKKYYOQIQ-UHFFFAOYSA-N 274.320 3.814 0 50 CHAA CCSc1ncc(C(F)(F)F)cc1Br 261494218 SATMDRDRSQOXRV-UHFFFAOYSA-N 286.116 3.975 0 50 CHAA CS[C@@H]1CC[C@H](N[C@@H]2CCCc3nc(C)sc32)C1 685939699 ZORGCWCTMYEGRR-DMDPSCGWSA-N 282.478 3.703 0 50 CHAA c1csc(-c2nccn2CCCO[C@@H]2CCCCO2)c1 191746898 KEZXEKIKPDGROA-CQSZACIVSA-N 292.404 3.545 0 50 CHAA O=C(/C=C/c1ccc(Br)cc1)NC1CCCC1 442503 FJXKXSZUODPBSI-JXMROGBWSA-N 294.192 3.521 0 50 CHAA COC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl 2516063 YTAXYXOJOYIQQO-RXMQYKEDSA-N 283.538 3.587 0 50 CHAA in-vitro Cc1cccc(NC(=O)c2ccccc2Cl)c1C(=O)O 4823900 ZXDDWWNTOPHXQH-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA COc1ccc(Nc2nc(C)nc3c2CCC3)cc1Cl 12016518 JPJXHXHYHAFZDE-UHFFFAOYSA-N 289.766 3.679 0 50 CHAA CCCN1CCC[C@H](c2[nH]ncc2-c2cccc(F)c2)C1 12338213 YWQSVLKOPBUAOC-AWEZNQCLSA-N 287.382 3.805 0 50 CHAA COc1ccc(CCNCc2cccc(Cl)c2)cc1 19787197 SSABSWMOXYAYHD-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA O[C@H](c1ccc(Br)cc1Cl)C(F)(F)F 161060397 YYNHERMFTKJUCF-SSDOTTSWSA-N 289.478 3.698 0 50 CHAA O=C(O)c1cccc(-c2cccc(Br)c2)c1 20391253 MHIAOGTWZISBLM-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA in-vitro CCc1nc(C)cc(-c2cc3ccccc3nc2OC)n1 1875249109 IEZCINQRXCJSKH-UHFFFAOYSA-N 279.343 3.571 0 50 CHAA COc1cc(C=O)ccc1OCc1ccc(F)cc1Cl 37137 MBESALXMWMFICO-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA in-vitro Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1 4031808 ADUMIBSPEHFSLA-UHFFFAOYSA-N 289.382 3.613 0 50 CHAA in-vitro OCc1ccc(Br)cc1OCc1ccccc1 36985506 YWOOBIAIBSYZNJ-UHFFFAOYSA-N 293.160 3.520 0 50 CHAA in-vitro c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1 133435 ILLTYNYTHFEGHK-UHFFFAOYSA-N 284.322 3.754 0 50 CHAA COc1ccc(C=O)cc1COc1ccc(Cl)cc1 35778 DTLLHBACWDTJEK-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)NC2CCCC2)cc1 470362 DLAXHMMNWBWZNP-LBPRGKRZSA-N 263.406 3.534 0 50 CHAA CC(=O)N(Cc1ccc(F)cc1)c1cccc(C)c1C 472531 YLYGWDUFEKMJFE-UHFFFAOYSA-N 271.335 3.996 0 50 CHAA COc1ccc(C)cc1NC(=O)c1ccccc1SC 3016955 QYZURSWXJONYQK-UHFFFAOYSA-N 287.384 3.978 0 50 CHAA COc1cc(C)ccc1OCCCOc1ccccc1F 2983785 KUICMRGQZZQVND-UHFFFAOYSA-N 290.334 3.991 0 50 CHAA O=C(COc1ccc(Cl)cc1)Nc1cc(F)cc(F)c1 4740673 VFQQIAWYDBMZCG-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA O=C(CCCc1ccccc1)Nc1cc(F)ccc1F 4810706 CEPANTZSYNOZMZ-UHFFFAOYSA-N 275.298 3.926 0 50 CHAA CCCOc1ccc(NC(=O)Cc2ccccc2)cc1 6698094 PWGDWSQITXJICM-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA O=C(NCCc1ccc(F)cc1)c1ccc(Cl)s1 8265039 SBKFYQDMODITCT-UHFFFAOYSA-N 283.755 3.513 0 50 CHAA Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10434024 LEDCLSJCVCSXHM-UHFFFAOYSA-N 294.398 3.843 0 50 CHAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(C2CCCCCC2)CC1 100646703 XCBFRNWRTZBQAU-BZSNNMDCSA-N 288.479 3.539 0 50 CHAA CC1(Nc2ncnc3ccccc23)Cc2ccccc2C1 225534078 HHLWUUSIFXSWPS-UHFFFAOYSA-N 275.355 3.599 0 50 CHAA COCc1nc(C)cc(N(CCC(C)C)C2CCCC2)n1 225647474 AXAPMVKQPKYIHZ-UHFFFAOYSA-N 291.439 3.727 0 50 CHAA CCc1cn[nH]c1[C@@H]1CCCN(C[C@H](C)c2ccccc2)C1 104341616 ZBJDYUPPOBSMOV-MAUKXSAKSA-N 297.446 3.955 0 50 CHAA COc1ccc(Cl)cc1-c1cccc(CNC(C)=O)c1 67868732 QKCBRHFUTAYVCD-UHFFFAOYSA-N 289.762 3.652 0 50 CHAA COc1ccc(CNCc2cccs2)cc1Cl 20927928 PILBRPUXFLUIML-UHFFFAOYSA-N 267.781 3.700 0 50 CHAA CC(C)C[C@@H](CO)n1ccnc1-c1ccccc1Cl 67847585 ZZRAMYLORREXKZ-LBPRGKRZSA-N 278.783 3.783 0 50 CHAA c1ccc2oc(N3CCC(c4nccs4)CC3)nc2c1 253398299 HKINIQSPAIURNH-UHFFFAOYSA-N 285.372 3.668 0 50 CHAA Cc1coc(-c2cc(NC(=O)CC(F)(F)F)ccc2C)n1 129800518 XLUSNRIWDGPMBG-UHFFFAOYSA-N 298.264 3.849 0 50 CHAA CN(CCC1(O)CCCC1)Cc1ccc(F)cc1Cl 215941621 LSXLMOPDGGNWRX-UHFFFAOYSA-N 285.790 3.606 0 50 CHAA CC[C@H](NC1CCC2(CCCO2)CC1)c1c(C)noc1C 376399603 IQLSTLIZLMYQER-CKDBGZEDSA-N 292.423 3.824 0 50 CHAA CC(C)n1ccc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)n1 241739119 RAEITRUGDSPZGE-GOEBONIOSA-N 289.423 3.649 0 50 CHAA CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)SC 298395492 GKOSLJWOKNVXSW-WDEREUQCSA-N 251.395 3.890 0 50 CHAA CCn1c(C)cc2cc(NC(=O)c3cccnc3C)ccc21 823582569 ITYUXHOKKXBEIU-UHFFFAOYSA-N 293.370 3.925 0 50 CHAA CCCSCC(=O)Nc1ccc2oc(C)cc2c1 952962609 GDPNJGOETDOCFV-UHFFFAOYSA-N 263.362 3.823 0 50 CHAA CC(C)Cc1cc(CNc2ncccc2Cl)on1 1529192141 ORAMTTYOEWXRRS-UHFFFAOYSA-N 265.744 3.534 0 50 CHAA Cc1ccc(Cn2c(=N)sc3cc(C)ccc32)cc1 5330729 LKDOZKCHXLTQRO-UHFFFAOYSA-N 268.385 3.847 0 50 CHAA C[C@]12CCCCC1=N[C@@H](c1ccccc1Cl)N2O 19606413 SLUSRXYCPIBMIJ-KGLIPLIRSA-N 264.756 3.817 0 50 CHAA Cc1cc(-c2nccn2-c2ccc3nc(C)sc3c2)on1 1857694061 YWWGWTVEWPUBRE-UHFFFAOYSA-N 296.355 3.754 0 50 CHAA CCNC(=S)N(Cc1ccccc1)Cc1ccccc1 5734102 RQFQFIMWLWCECZ-UHFFFAOYSA-N 284.428 3.583 0 50 CHAA COc1ccc(CC[C@@H](C)NCc2nc(C)cs2)cc1 38091007 CGXZAVWPEMGLRT-GFCCVEGCSA-N 290.432 3.571 0 50 CHAA O=C(NCCc1cccs1)C12CC3CC(CC(C3)C1)C2 4512182 AZMIFRWSNALHOG-UHFFFAOYSA-N 289.444 3.623 0 50 CHAA Cc1occc1C(=O)Nc1ccc(Cl)cc1F 355427 CARKSPFXWAYLIG-UHFFFAOYSA-N 253.660 3.633 0 50 CHAA O=C(CSc1ccccc1)NCc1ccccc1Cl 470595 HGBIXPMUVDNBTH-UHFFFAOYSA-N 291.803 3.749 0 50 CHAA COc1ccc(NC(=O)c2cc(C)ccc2C)c(OC)c1 514621 IZFOMAJBDZKHKY-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CCCCCCOc1ccc([C@H](O)CCC(=O)O)cc1 2506184 WJEYJYLPLPNYTA-OAHLLOKOSA-N 280.364 3.544 0 50 CHAA CCCCNCCOc1cc(C)c(Cl)c(C)c1 2931751 BQNQINCNONGABR-UHFFFAOYSA-N 255.789 3.725 0 50 CHAA O=C(Nc1cccc2ccccc12)C(=S)N1CCCCC1 4808702 GNJWBNNXNPCZBH-UHFFFAOYSA-N 298.411 3.592 0 50 CHAA CSc1cccc(NC(=O)Nc2cccc(C)n2)c1 9875375 KXCVPHFOJFGSRI-UHFFFAOYSA-N 273.361 3.756 0 50 CHAA CC(=O)c1ccccc1-c1cccc(C(=O)NC(C)C)c1 67948139 RZBXULFDMYFUEI-UHFFFAOYSA-N 281.355 3.694 0 50 CHAA CCCCN1CC[C@](OC(=O)CC)(c2ccccc2)[C@@H]1C 33864860 JWNRFLRVCDPGEC-MAUKXSAKSA-N 289.419 3.729 0 50 CHAA c1cc(CN2CCCC[C@H]2CN2CCCC2)c2[nH]ccc2c1 216044658 PPKLUWMIWJNHKM-SFHVURJKSA-N 297.446 3.618 0 50 CHAA CC[C@H]1CN(Cc2ccccc2SC)CCN1C(C)C 72156565 HFJMLHHOZRHOSX-INIZCTEOSA-N 292.492 3.713 0 50 CHAA CNc1nc(Nc2ccc(C(C)=O)cc2)nc2ccccc12 41146563 LVIDWGHMGHPTCC-UHFFFAOYSA-N 292.342 3.618 0 50 CHAA Nc1ccc(Br)c(Cl)c1OC(F)(F)F 263624747 TWDXBFRXLAWJTH-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA COC(=O)[C@H](CC(C)C)Oc1cc(Cl)cc(Cl)c1 381084964 JXGKCJHNAOHKTQ-LBPRGKRZSA-N 291.174 3.960 0 50 CHAA Cc1cc(F)ccc1N1CCC(N2C[C@H]3CC[C@H]2C3)CC1 952973125 XMMGZQCHAPMZOQ-YOEHRIQHSA-N 288.410 3.587 0 50 CHAA CCCCN(C(=O)c1csc(C)n1)C1CCCC1 952985345 ATMGAGUKKLQKIP-UHFFFAOYSA-N 266.410 3.636 0 50 CHAA CCCc1cc(CNCc2cc(C)c(OC)cc2C)on1 952860837 ULIGXFYFFZDKRT-UHFFFAOYSA-N 288.391 3.542 0 50 CHAA CC1CCC(CNC(=O)N[C@H](C)C(C)(C)C)CC1 170626150 FRCPMOMAIRMFPC-OTTFEQOBSA-N 254.418 3.547 0 50 CHAA c1cc(CN2CCC(c3ccsc3)CC2)ccn1 186925932 GBNYPXWIQXWNEK-UHFFFAOYSA-N 258.390 3.523 0 50 CHAA C/C(=C\c1ccccc1)CN[C@@H](C)Cc1c(C)nn(C)c1C 192689160 RWKVDGSNAQPGEI-GOFCXVBSSA-N 297.446 3.661 0 50 CHAA O=C(c1cccc(F)c1)c1cccc(Br)c1 37464075 KGAQUGKHKYDPDW-UHFFFAOYSA-N 279.108 3.819 0 50 CHAA in-vitro COc1ccc(NC(=O)Nc2ccccc2)cc1Cl 5745117 GGFCBOQGOZZCQZ-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA CCc1ccccc1NC(=O)c1ccc2snnc2c1 5152135 HPHLBGGXRHAXPK-UHFFFAOYSA-N 283.356 3.506 0 50 CHAA CC[C@H](NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2 13330740 DGLCENSKSVBONY-QBNKABOXSA-N 298.430 3.806 0 50 CHAA COCCn1c(/C=C/c2ccccc2)nc2ccccc21 4386301 ALPPRHXJBDIEMG-VAWYXSNFSA-N 278.355 3.853 0 50 CHAA Cc1nc(C)c(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)o1 152818301 IWNNFCAHKXTXAK-OAHLLOKOSA-N 298.386 3.557 0 50 CHAA Cc1ccc(OCCNCCc2ccccc2)c(C)c1 2824026 ZDSSEDPIVFDKRX-UHFFFAOYSA-N 269.388 3.515 0 50 CHAA c1ccc(-c2cncnc2N2CCC[C@H]3CC[C@H]32)cc1 2325775617 RJHUXTIUAQWEQT-GOEBONIOSA-N 265.360 3.522 0 50 CHAA Cc1cc2ccccc2nc1N1CC[C@H](c2ccncc2)C1 2325790386 IACRKJCRXJOUPI-KRWDZBQOSA-N 289.382 3.932 0 50 CHAA c1ccc(-n2cc(CSCc3cncs3)cn2)cc1 2325855247 OFXBRYGXDWCQEZ-UHFFFAOYSA-N 287.413 3.762 0 50 CHAA Cn1ncc2ncc(-c3cscc3C(F)F)cc21 2325862854 LDTLJLWUALTKRJ-UHFFFAOYSA-N 265.288 3.634 0 50 CHAA COC(=O)c1c(C)[nH]c(C)c1-c1ccc(Cl)cc1 62206 RIXOLDACERCHQG-UHFFFAOYSA-N 263.724 3.739 0 50 CHAA O=C(O)CCCC(=O)Nc1ccc(Oc2ccccc2)cc1 156156 DYIAFTOTMYWLSZ-UHFFFAOYSA-N 299.326 3.672 0 50 CHAA Cc1cc2nc(SCCN3CCCCC3)[nH]c2cc1C 191587 ZXJAPGRYOGTRHW-UHFFFAOYSA-N 289.448 3.758 0 50 CHAA COc1ccccc1-c1nc(-c2ccc(C)cc2)no1 290257 NBRQRMZCEVPFLC-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA Cc1ccc2nc(-c3ccco3)cc(C(=O)O)c2c1 874157 VYBHSLZEZGOOAC-UHFFFAOYSA-N 253.257 3.501 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Cc2ccccc2)c(C)c1 2472393 HWANKRMGNFVUSU-OAHLLOKOSA-N 267.372 3.723 0 50 CHAA Cc1cc(-c2ccc(F)c3cccnc23)nc(C)c1C(=O)O 2356164186 IRJRVCYAOXLSJE-UHFFFAOYSA-N 296.301 3.751 0 50 CHAA COc1ccccc1CCN[C@@H](C)CCc1ccc(O)cc1 4989326 LAVSHUXWOROQLF-HNNXBMFYSA-N 299.414 3.554 0 50 CHAA CCc1noc([C@@H](C)N[C@@H](C)Cc2ccc(Cl)cc2)n1 20598755 DFIUWZSFFNEWFE-WDEREUQCSA-N 293.798 3.567 0 50 CHAA CCN1CCCC[C@H]1CNc1ccc2ccccc2n1 301557741 SSEINECACMDEMO-HNNXBMFYSA-N 269.392 3.521 0 50 CHAA CCOc1ccccc1CNCCc1ccc(F)cc1 19871751 LDKYYVXWLNOFAL-UHFFFAOYSA-N 273.351 3.557 0 50 CHAA Clc1c([C@@H]2NCCc3[nH]cnc32)sc2ccccc12 67605471 KMEZCNWUQJYLMG-CYBMUJFWSA-N 289.791 3.513 0 50 CHAA C[C@H](NC1CCCC1)c1nc2c(s1)CCCC2 65525994 BOAWKNGSUGKAPE-JTQLQIEISA-N 250.411 3.615 0 50 CHAA c1cnc2c(-c3nccn3Cc3ccncc3)cccc2c1 67604471 ZVHHGIHGRVVDTL-UHFFFAOYSA-N 286.338 3.542 0 50 CHAA Cc1ccc(-c2cc(C(F)(F)F)n3nccc3n2)cc1 2752115 VGPBVBZRZYSZII-UHFFFAOYSA-N 277.249 3.724 0 50 CHAA Cc1cc(C)cc(O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)c1 2764563 MGBSIWLJAHVNTM-JKSUJKDBSA-N 297.398 3.948 0 50 CHAA COc1ccccc1[C@H]1C[C@@H](C(F)F)n2nc(C)cc2N1 2783767 MNZIIUKZQPBOLD-NEPJUHHUSA-N 293.317 3.563 0 50 CHAA Cc1ccccc1-c1nc(CN2CCc3ccccc32)no1 120899026 JMQSNLRGUFQTSH-UHFFFAOYSA-N 291.354 3.608 0 50 CHAA CCOc1ccc(C(=O)N2CCCCCC2)cc1Cl 72437416 YERNRFPXSGKOHP-UHFFFAOYSA-N 281.783 3.755 0 50 CHAA C[C@@]12CCC[C@]13CC[C@H](O[C@@H]1CCCCO1)[C@@]3(C)C(=O)C2 71785879 SSIYISSRFZYJJI-RZFLPCETSA-N 292.419 3.848 0 50 CHAA COCCC[C@H]1CCCCN1Cc1csc(C(C)=O)c1 77288156 AJNZQMQJEZUZTD-OAHLLOKOSA-N 295.448 3.732 0 50 CHAA COC(=O)Cc1ccc(-c2ccc(Cl)cc2OC)cc1 97757297 ULHQEIZWKABSLO-UHFFFAOYSA-N 290.746 3.731 0 50 CHAA Fc1c(Cl)cc(Cl)cc1I 263625207 XRUKLBAMAGZORL-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA Cc1ccc(I)c(Cl)c1Cl 263625362 ZFVAGGLJKQKVBC-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA Cc1noc(C)c1CN(C)Cc1cc2cc(F)ccc2[nH]1 670441124 OCXHEUWDZQQGND-UHFFFAOYSA-N 287.338 3.544 0 50 CHAA C[C@@H](Nc1ccc2ccn(C)c2c1)c1ccccn1 188020936 IVIIFTIWJSUKLH-GFCCVEGCSA-N 251.333 3.746 0 50 CHAA CCCc1nc(-c2noc([C@H]3CCCC3(C)C)n2)co1 579884726 PKJAFKKWBJIRBQ-SNVBAGLBSA-N 275.352 3.971 0 50 CHAA CC(C)c1ccc2c(c1)CCCN2C(=O)C[C@@H]1CCCO1 192593524 CXENODOUDZLKRK-INIZCTEOSA-N 287.403 3.658 0 50 CHAA CCc1c(NC(=O)c2csc(C)c2)cnn1CC(C)C 585082072 XZOXXSTVOFQGJK-UHFFFAOYSA-N 291.420 3.724 0 50 CHAA CN(C(=O)c1cc(Cl)ccc1F)[C@@H]1CCOC(C)(C)C1 223628590 AYESIOREFONAKC-LLVKDONJSA-N 299.773 3.509 0 50 CHAA C[C@@]12C[C@H]1CN(Cc1nc(-c3ccccc3)cs1)C2 1772810470 ICNPKMIETVVETR-BBRMVZONSA-N 270.401 3.652 0 50 CHAA CN1CCC[C@H]1C(=O)Nc1ccc(-c2cccc(F)c2)cc1 14948486 PDAGBMTYJUVFNL-KRWDZBQOSA-N 298.361 3.525 0 50 CHAA O=C(O)/C=C\c1ccc(-c2ccc(Br)cc2)o1 6225457 UWJPYZVCZQFJDI-VURMDHGXSA-N 293.116 3.807 0 50 CHAA CC(C)Cc1cc(C(=O)N2CC[C@H]2c2cccs2)on1 1857702673 GNTAJMSHPUHVRG-LBPRGKRZSA-N 290.388 3.522 0 50 CHAA O=C(Nc1cccc(F)c1)c1ccc(F)cc1Cl 6698428 IECXTYPQVUNWJC-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CC[C@@](O)(C(N)=O)c1ccc(-c2ccc(C(C)C)cc2)cc1 1875353645 ATJPJKAHPOBOPX-IBGZPJMESA-N 297.398 3.560 0 50 CHAA O=C(O)[C@H]1C[C@@H](c2cc(Cl)cc(Br)c2)C1 1875389284 IOXUBQOIEWCUCH-WRXNHJIOSA-N 289.556 3.681 0 50 CHAA O=C([C@@H]1CCC2(CC2)C1)N1CC[C@H](c2cccs2)C1 1875315812 IUAFECDFNWPMGU-OLZOCXBDSA-N 275.417 3.644 0 50 CHAA c1cc(-c2cnc3c(c2)OCO3)cc(-c2nccs2)c1 1875353345 PPCRANGMOOLOQA-UHFFFAOYSA-N 282.324 3.601 0 50 CHAA Clc1ccc(N2CCN(Cc3ccsc3)CC2)cc1 55543696 AVEWTKSKCDGJRN-UHFFFAOYSA-N 292.835 3.724 0 50 CHAA Cc1cc(OCC(=O)N(C)C2CCCCC2)ccc1Cl 63693 VGTHJTOHJMCXDJ-UHFFFAOYSA-N 295.810 3.818 0 50 CHAA CC1(C)CC[C@H](N2CCC(Oc3ccncc3)CC2)C1 1258601368 VJNIHEIEINTJNT-AWEZNQCLSA-N 274.408 3.504 0 50 CHAA COc1cc(NC(=O)c2cccs2)c2ncccc2c1 218353 FAUPSAVGSRPDAG-UHFFFAOYSA-N 284.340 3.557 0 50 CHAA CCC(=O)c1ccc(OC(=O)NC2CCC(C)CC2)cc1 400444 RTWCVPYOYCUPPJ-UHFFFAOYSA-N 289.375 3.946 0 50 CHAA O=C(Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1 445358 JKLHVPOVQPNOLM-UHFFFAOYSA-N 294.398 3.858 0 50 CHAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2)cc1 462102 ZSMGMWXTHYRJFV-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA Cc1cc(C)cc(C(=O)Nc2nc(C)c(C)s2)c1 496705 AQDAZQCOSHCSJX-UHFFFAOYSA-N 260.362 3.629 0 50 CHAA CCc1ccc(NC(=O)c2cccnc2Cl)cc1 908784 TVJGRFMDSSUMEG-UHFFFAOYSA-N 260.724 3.550 0 50 CHAA C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CO 1589786 YJUJEOHFRXOTNW-RRMSZZPISA-N 250.341 3.522 0 50 CHAA COc1ccc(Cl)cc1NC(=S)Nc1cccnc1 2223959 DHFUDAITYRORMK-UHFFFAOYSA-N 293.779 3.553 0 50 CHAA Brc1ccc([C@H]2CCCCCN2)s1 3735155 DMXPSTCDCSLGCP-MRVPVSSYSA-N 260.200 3.715 0 50 CHAA in-vitro CCCCc1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 6700265 GYPNOFJFBVLZBB-KBPBESRZSA-N 290.407 3.670 0 50 CHAA COc1cccc(NC(=O)N[C@@H](C)c2ccc(C)cc2)c1 6741814 QPIRKWUBVZKWIK-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA CCCOc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 9780338 MITALGSUBDWREE-AWEZNQCLSA-N 299.370 3.881 0 50 CHAA Cc1nc(C(=O)Nc2cc(Cl)cc(Cl)c2)co1 22538155 LKERTQJHPAXWGT-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA Clc1ccc(Nc2nccc(-c3ccncc3)n2)cc1 67320880 AEWFHVILGYNLPP-UHFFFAOYSA-N 282.734 3.936 0 50 CHAA COc1ccccc1/C=C/CNc1cccc(F)c1 23283282 BKZTVTZWVWMKDC-FNORWQNLSA-N 257.308 3.960 0 50 CHAA Cc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3C)no2)cc1 815079 VPTVAHUEOAHAQD-ZDUSSCGKSA-N 284.359 3.665 0 50 CHAA CCn1ncc(Cl)c1C(=O)Nc1ccc2ccccc2c1 1002611 YRRWZWBKODTPAF-UHFFFAOYSA-N 299.761 3.962 0 50 CHAA CCN(C(=O)c1ccco1)c1ccc(C(F)(F)F)cc1 253392112 FHZPMKDFAIDLQA-UHFFFAOYSA-N 283.249 3.965 0 50 CHAA Cc1ccc2oc(N3CCCC[C@H]3c3cc[nH]n3)nc2c1 329723367 CTFYVQMNUFYSTB-AWEZNQCLSA-N 282.347 3.591 0 50 CHAA Cc1nc2cc(F)ccc2cc1C(=O)N1CCCC12CCC2 373119517 ZESNAJVSTUEGDA-UHFFFAOYSA-N 298.361 3.841 0 50 CHAA COc1ccc([C@](C)(CCN(C)C)c2ccccc2)cc1 71771139 QUWYMXKOCXTRQY-LJQANCHMSA-N 283.415 3.953 0 50 CHAA CCC(CC)C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 221031789 XWSNHYHGZYOUTP-CHWSQXEVSA-N 299.411 3.523 0 50 CHAA CCc1c(-c2cccc([C@H](C)N3CCCC3)c2)cnn1C 426370444 ZVILHYRSXJQJTR-AWEZNQCLSA-N 283.419 3.806 0 50 CHAA C[C@@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1=O 95527404 NPSQSZQKRNCIPR-CQSZACIVSA-N 265.356 3.722 0 50 CHAA Cc1ccc(-c2ccccc2CN2CCC[C@H]2CCO)o1 97642378 XQIFXMWCTCWJKT-INIZCTEOSA-N 285.387 3.602 0 50 CHAA COC(=O)c1ccc(Cl)c(Br)c1Cl 96032055 ZIWOCRDNAABQFE-UHFFFAOYSA-N 283.936 3.543 0 50 CHAA CCn1ccnc1CN[C@@H]1CC(C)(C)Oc2cc(C)ccc21 952977834 DARXXNIFOSEIJT-OAHLLOKOSA-N 299.418 3.603 0 50 CHAA CC(C)C[C@@H](C(=O)N1Cc2cccnc2C1)c1ccccc1 582177658 WOAAJNKVPHMYRC-QGZVFWFLSA-N 294.398 3.754 0 50 CHAA COc1cccc2c(C)cc(SCCCN(C)C)nc12 11907481 PZNFOMLITQGRIZ-UHFFFAOYSA-N 290.432 3.596 0 50 CHAA O=C(c1sc2cc(F)ccc2c1Cl)N1CCCC1 16580142 IZKRFNQPJUYCOV-UHFFFAOYSA-N 283.755 3.930 0 50 CHAA CSc1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1 19872144 IAOBRCUYXDCAQZ-SUMWQHHRSA-N 287.428 3.620 0 50 CHAA Cc1ccncc1-c1ccc(OC[C@H]2C[N@@]2CC2CC2)cc1 1875384900 JUZKUXSYHXMJQA-DYESRHJHSA-N 294.398 3.530 0 50 CHAA CC(=O)N1CCCn2c3c(c4cc(C)ccc42)CCC[C@@H]31 1428036 WXILJSOOQUCTSI-KRWDZBQOSA-N 282.387 3.579 0 50 CHAA Cc1cccc(OCC(=O)Oc2c(C)cccc2C)c1 129513 ZABSGLDATOSNPG-UHFFFAOYSA-N 270.328 3.596 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)o1 375618 LZFAHOCLTRYAQQ-UHFFFAOYSA-N 253.660 3.633 0 50 CHAA COC(=O)CCC(=O)Nc1c(C(C)C)cccc1C(C)C 408457 NXPMEWHTTNWLCL-UHFFFAOYSA-N 291.391 3.825 0 50 CHAA c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1 562842 NXGVDNRYEQZTQI-UHFFFAOYSA-N 273.295 3.952 0 50 CHAA CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(Cl)cn2)C1(C)C 784037 GMNKPXQTZMAAPJ-WCQYABFASA-N 278.783 3.912 0 50 CHAA CCO[C@@H](C)c1ccc(-c2nncc(C)c2C)cc1 2356145558 PYEBLDBDQTXKGY-ZDUSSCGKSA-N 256.349 3.858 0 50 CHAA Cc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)ccc1O 2356152741 YYFODNUBUSIXDE-CQSZACIVSA-N 282.387 3.919 0 50 CHAA C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 3548471 OHCITOPSEPPMSH-JTQLQIEISA-N 293.725 3.885 0 50 CHAA Fc1ccccc1N1CCN(C2CCCCCC2)CC1 3683582 VXOFDFPEEHMDOZ-UHFFFAOYSA-N 276.399 3.671 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Cn1cnc2ccccc21 4414370 ZGDHFCJGSQYEER-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)Oc1cccnc1 8642937 GSHLKJJFXULLKL-UHFFFAOYSA-N 282.221 3.711 0 50 CHAA CCCCN(CCCn1nc(C)cc1C)Cc1ccco1 55244706 LSBMTNFNKWLTDD-UHFFFAOYSA-N 289.423 3.785 0 50 CHAA Fc1cccc(F)c1CNCCc1c[nH]c2ccccc12 20122472 ACTIJSXJXMNFCX-UHFFFAOYSA-N 286.325 3.778 0 50 CHAA COc1ccc(OC)c([C@@H](C)n2ccnc2C(C)C)c1 67605198 MAGGDLFBDIUFMZ-GFCCVEGCSA-N 274.364 3.633 0 50 CHAA Cc1ccc(-c2nccn2CCc2nc3ccccc3[nH]2)o1 67921644 PSODWMYDEAXOOR-UHFFFAOYSA-N 292.342 3.571 0 50 CHAA CC(=O)Nc1cccc([C@@H](C)N[C@@H](C)c2cccc(O)c2)c1 237529256 VMWUSECJBYMNOD-OLZOCXBDSA-N 298.386 3.762 0 50 CHAA CC[C@@H](NC1CCC2(CCCO2)CC1)c1c(C)noc1C 376399604 IQLSTLIZLMYQER-ISXOHVOVSA-N 292.423 3.824 0 50 CHAA Cc1ccc([C@@H](CNC2CCC(C)CC2)N2CCCC2)o1 236826496 FMSUUHXLEFJHPA-BDVYOWHSSA-N 290.451 3.893 0 50 CHAA Cc1nc(CN2CCCC[C@@H]2c2ccccn2)cs1 244795386 RFLRGCPYVGLMPU-OAHLLOKOSA-N 273.405 3.574 0 50 CHAA O=C(C[C@H]1C=CCC1)NC1(Cc2ccc(Cl)cc2)CC1 534588268 DKLRBAYLBJZGOE-ZDUSSCGKSA-N 289.806 3.888 0 50 CHAA CCN(CC(C)(C)C)C(=O)c1c(C)cccc1OC 952989282 CNBHWKXHYWXRFP-UHFFFAOYSA-N 263.381 3.512 0 50 CHAA Cc1ncn(C[C@H](C)NC2(c3ccccc3)CCC2)c1C 170067280 FIXNBFCQYNWWRX-AWEZNQCLSA-N 283.419 3.557 0 50 CHAA Nc1nc(-c2cccs2)nc2sc3c(c12)CCCC3 419889 UBNBVZCXKQTSLP-UHFFFAOYSA-N 287.413 3.881 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)NC1CCCCC1 409023 IJSQZAHVOVLYRG-CQSZACIVSA-N 274.408 3.640 0 50 CHAA C/C=C/CN1CCCC[C@@H]1c1ccc(CN(C)C)cc1 1529167459 KACACFMBYHJYFT-SHCNBLLESA-N 272.436 3.851 0 50 CHAA C[C@@H]1CN(C2CCC(C(C)(C)C)CC2)C[C@@H](C)O1 3683637 OWBYPXYTTWMOTK-LMRVLLHPSA-N 253.430 3.701 0 50 CHAA CCCOc1cccc(C(=O)Nc2nc(C)c(C)s2)c1 13331285 GVVLGYUDUTXGCY-UHFFFAOYSA-N 290.388 3.801 0 50 CHAA COc1ccc2c(CNc3ccc(C)cc3)cc(=O)oc2c1 2125178 LOFCUSPPJHGIHO-UHFFFAOYSA-N 295.338 3.722 0 50 CHAA biogenic FC(F)(F)c1cccc(-c2nnc3n2CCCCC3)c1 2100542638 BQDXZDRLYNJUDV-UHFFFAOYSA-N 281.281 3.690 0 50 CHAA Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1ccccc1C 2325742222 VFZBZJYAQNTUTI-QZTJIDSGSA-N 297.442 3.805 0 50 CHAA C[C@H]1CCc2c(sc3nc(-c4ccco4)oc(=O)c23)C1 64664 PASIGCLABYJNMB-QMMMGPOBSA-N 287.340 3.634 0 50 CHAA CC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 240591 XYDNAOKRNXDJRZ-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)cc(C)c2)c(OC)c1 432187 YPBFVZCDELMBTC-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA COC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 442351 HDSMUCLWPVBJBQ-UHFFFAOYSA-N 289.375 3.772 0 50 CHAA CC[C@@H](c1ccc(OC)cc1)[C@@H](N)c1ccc(OC)cc1 1595244 ISFKIIUDJLSBCL-ROUUACIJSA-N 285.387 3.897 0 50 CHAA Cc1ccc(C)c(OCCCOc2ccc(C=O)cc2)c1 2866726 MYYOMTQQDXZRQC-UHFFFAOYSA-N 284.355 3.964 0 50 CHAA O=C(c1cccs1)N1C(=O)c2cccc3cccc1c23 2891134 YEYXXMIZOTYIGN-UHFFFAOYSA-N 279.320 3.702 0 50 CHAA COc1c(Cl)cccc1NC(=O)Cc1ccccc1 4870181 JVYCTSJOSGICGY-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA Cc1cccc(C(=O)Nc2cccc3ncccc23)c1 6450600 YPAPUYXIAUBXCK-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(F)cc2C)c1 6698944 PZUWUZDWESJNRA-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA Fc1ccccc1COc1cccc(CNC2CC2)c1 6703371 LDIBONMJJKSJQS-UHFFFAOYSA-N 271.335 3.657 0 50 CHAA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1F 6703897 LROMGTCHPQQPDF-INIZCTEOSA-N 287.334 3.930 0 50 CHAA Cc1cccc(CN2CCC(Cc3ccccc3F)CC2)n1 20780706 WTCRGAIINPRRQX-UHFFFAOYSA-N 298.405 3.984 0 50 CHAA COc1ccc(NC(=O)c2scc3c2CCCC3)cc1 141043 SQHKZGZADHBSPK-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA Cc1ccc(S[C@@H]2C[C@@H]3CCCC[C@H]3NC2=O)cc1 450630522 SWTJTPPJSJBBDR-NWANDNLSSA-N 275.417 3.534 0 50 CHAA CCC(=O)Nc1ccc(C)c(NC(=O)[C@H]2CC=CCC2)c1 46792738 OVPNIOCGFZCHDH-ZDUSSCGKSA-N 286.375 3.638 0 50 CHAA Cc1cnc(-c2ccc(-c3cccc(N)c3)cc2)nc1 96140142 WDRRJEVSSMZVGR-UHFFFAOYSA-N 261.328 3.701 0 50 CHAA CSCc1nc(C2CCCC2)nn1C(C)(C)C 95506240 DAXULXRWOWBLIL-UHFFFAOYSA-N 253.415 3.554 0 50 CHAA CSc1cccc(Br)c1OC(F)F 263622862 BNBCZPROHQIYER-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA FC(F)(F)c1ccc(Br)c2[nH]ccc12 44185372 DCIQJRYJGLTTMJ-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA in-vitro COc1ncc(Cl)c2cc(Br)ccc12 218798439 YPKFHZLKLWCZEV-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA Oc1ncnc2sc3c(c12)CC[C@H](c1ccccc1)C3 1772491086 FQYMVGUWJQHUNZ-NSHDSACASA-N 282.368 3.669 0 50 CHAA CCc1cc(O)ccc1-c1ccccc1OCCN(C)C 1772806086 YVRALZPVCPHGMV-UHFFFAOYSA-N 285.387 3.562 0 50 CHAA CC(C)[C@H](NC(=O)c1cccs1)c1nc2ccccc2[nH]1 5020205 WECNMWSZIPZGGE-AWEZNQCLSA-N 299.399 3.752 0 50 CHAA COc1ccc(OCCCN[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 14083961 CJZJFYUPSOMPHQ-RVKKMQEKSA-N 291.435 3.878 0 50 CHAA CCN(CCN(C)C)Cc1ccc(-c2ccccc2)cc1 19633292 IDJZNGAHWBCYEJ-UHFFFAOYSA-N 282.431 3.737 0 50 CHAA Cc1ccc2ncccc2c1NC(=O)NCC1=CCCC1 2325794527 FQMVVBLSSRDRBC-UHFFFAOYSA-N 281.359 3.775 0 50 CHAA C[C@@]12CC3CC(C(=O)N4CCCC4)(C1)C[C@](C)(C3)C2 13119554 NLFKLCRVPYQIRK-JOHJCKIYSA-N 261.409 3.605 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(C)c(C)c2)cc1 465690 UDVFVMNMWSVRBL-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA CC(C)(C)C(=O)N(Cc1ccccc1)c1ccccn1 860316 BMPCWRYMQKTXDU-UHFFFAOYSA-N 268.360 3.661 0 50 CHAA CCCCOCCCNC(=O)C[C@@H](C)c1ccccc1 2743526 YCNSKDIRTUCLJW-OAHLLOKOSA-N 277.408 3.503 0 50 CHAA COC[C@@H]1Cc2ccc(cc2)CCc2ccc1cc2 3136925 NJPDRHGDTBHRMJ-SFHVURJKSA-N 252.357 3.758 0 50 CHAA CC1(C)C[C@@](CCN2CCCC2)(c2ccccc2)CCO1 3683880 YEPJCKVUKZDYKS-IBGZPJMESA-N 287.447 3.999 0 50 CHAA Cc1cc(C)cc(-n2c(C)nc3cc(C(=O)O)ccc32)c1 4638832 QYJNXRAUZIPPLV-UHFFFAOYSA-N 280.327 3.649 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2csc(C)c2)cc1 6699110 GBJUNCMYGLUPRJ-LLVKDONJSA-N 275.373 3.556 0 50 CHAA Cc1cc(NC(=O)Nc2ccc(C)c(Cl)c2)no1 6740993 IENXAGKSZVODPL-UHFFFAOYSA-N 265.700 3.589 0 50 CHAA COCCOc1ccccc1C(=O)Nc1cc(C)ccc1C 8723015 SXCOKGWUBZOMMN-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1C 22250739 VYUOSLGEIPATHS-UHFFFAOYSA-N 295.382 3.592 0 50 CHAA C[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)c1ccncc1 38139215 UNYPLWIXGSZFBZ-MRVPVSSYSA-N 296.704 3.504 0 50 CHAA CC[C@H](C)N(C(=O)c1ccc(Cl)cn1)[C@@H](C)CC 119563189 OALWDINTPMWGQN-QWRGUYRKSA-N 268.788 3.774 0 50 CHAA CCc1nccc(CN2CCC[C@@H](c3ccccc3)CC2)n1 216389391 HDXRHIBMXGZNRA-QGZVFWFLSA-N 295.430 3.809 0 50 CHAA CC[C@H]1CCCC[C@H]1NC(=O)c1ncccc1CSC 357754014 YFCKGXBLCYFETQ-GXTWGEPZSA-N 292.448 3.643 0 50 CHAA CSc1ccccc1CN1CCC([C@H](C)N(C)C)CC1 77454736 FOUOTAMVTVCEIH-AWEZNQCLSA-N 292.492 3.571 0 50 CHAA O=C(NCCC1=CCCCC1)c1ccc(-c2cc[nH]n2)cc1 82099850 MTGFFQJHQCEGJT-UHFFFAOYSA-N 295.386 3.697 0 50 CHAA Cc1ncc(CNc2ccc(Cl)c(CN(C)C)c2)s1 282108621 DRMNRDZZYWBAMC-UHFFFAOYSA-N 295.839 3.779 0 50 CHAA Cc1c(F)cccc1-c1ccc(CNC[C@@H](C)CCO)o1 225421792 LCIBTFWQKWYDTG-LBPRGKRZSA-N 291.366 3.502 0 50 CHAA CCCCOc1ccc(C)cc1-c1nccnc1NC 426429773 IGLSKSGWLNDVIO-UHFFFAOYSA-N 271.364 3.673 0 50 CHAA CC(C)c1cc(CN2CCCC[C@@H]2c2ccccn2)no1 243885775 ACENBKZJMDZQQY-MRXNPFEDSA-N 285.391 3.920 0 50 CHAA CCCC[C@@H](NCc1nc(-c2ccoc2)no1)C1CCC1 184875876 SHQWBPQZAZZXFQ-CQSZACIVSA-N 289.379 3.778 0 50 CHAA Cc1ccccc1[C@@H](C)Cc1nc(-c2ncoc2C)no1 278162576 KFKHLPTZWBHJOA-NSHDSACASA-N 283.331 3.688 0 50 CHAA CC(C)(C)C[C@H](N=c1cc[nH]cc1F)c1cccnc1 1529168828 NBCUSURROPPKNC-HNNXBMFYSA-N 273.355 3.627 0 50 CHAA Cc1ccccc1NC(=O)N1CCc2ccccc2C1 4810204 JAXMZCKMKMVEJJ-UHFFFAOYSA-N 266.344 3.585 0 50 CHAA CCc1noc(C)c1C(=O)N[C@H](CC)c1ccc(C)cc1 13329202 LAPHAGUGZDLCKR-CQSZACIVSA-N 286.375 3.735 0 50 CHAA C[C@H]1CCC[C@H](N2CCN(Cc3cccc(F)c3)CC2)C1 19789521 WEUUGBGZAAIOQR-YJBOKZPZSA-N 290.426 3.522 0 50 CHAA FC(F)Oc1cc(Br)c2[nH]ccc2c1 169725917 HDIWSJPCMPFFOK-UHFFFAOYSA-N 262.053 3.532 0 50 CHAA CCN(CC)c1ccc(N[C@@H]2CCCc3cccnc32)cn1 387732145 ODEUYYLWVLQKCN-MRXNPFEDSA-N 296.418 3.812 0 50 CHAA CC(C)(C)c1ccc(-c2cncc(-c3n[nH]c(=N)o3)c2)cc1 1875290349 VWHRWICRTAZMKE-UHFFFAOYSA-N 294.358 3.509 0 50 CHAA CCOc1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1 12412272 AUYUKFHPDJFORV-UHFFFAOYSA-N 268.316 3.637 0 50 CHAA O=C(Nc1cccc2ccccc12)OCC(F)(F)F 47011 PMOZNNRVDHIFKO-UHFFFAOYSA-N 269.222 3.951 0 50 CHAA CCc1cc2c(=O)oc(-c3ccccc3F)nc2s1 90179 BRMARZZSMYAONH-UHFFFAOYSA-N 275.304 3.618 0 50 CHAA Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)no1 122717 WINZYHTTXJHGNK-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA Cc1ccccc1CNC(=O)CSCc1ccccc1 328942 FJYWNERTSYDXEM-UHFFFAOYSA-N 285.412 3.545 0 50 CHAA COc1ccc(NC(=O)N(CC(C)C)CC(C)C)cc1 396911 QOYLBVQLORKBKV-UHFFFAOYSA-N 278.396 3.841 0 50 CHAA CCOc1ccc(NCCC(=O)c2ccc(F)cc2)cc1 409531 IDKIAMQQOHMTSN-UHFFFAOYSA-N 287.334 3.909 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)Cc2ccccc2)cc1 451319 NCFPAWRTIGXQAL-CQSZACIVSA-N 283.371 3.505 0 50 CHAA O=C(Nc1ncccc1Cl)c1cc2ccccc2o1 550586 PJKOQNXSUDKEGW-UHFFFAOYSA-N 272.691 3.734 0 50 CHAA CCOc1ccc(NCC[C@H](O)c2ccc(F)cc2)cc1 2521022 QLDICCDOPKTAMN-KRWDZBQOSA-N 289.350 3.760 0 50 CHAA CC[C@@H](C)NCCOCCOc1ccc(C(C)(C)C)cc1 2822134 XNRADCHVBXGIRR-OAHLLOKOSA-N 293.451 3.768 0 50 CHAA O=C(Cc1ccccc1Cl)NCc1cccc(Cl)c1 3562396 NDQCDAWUNRKYDR-UHFFFAOYSA-N 294.181 3.852 0 50 CHAA Brc1ccc2occ(Br)c2c1 4277367 FWNOZAIGDLGBGI-UHFFFAOYSA-N 275.927 3.958 0 50 CHAA Cc1ccc(C)c2sc(NC(=O)c3cccnc3)nc12 4868588 PVLHLLXEWUZKBO-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA C[C@H]1CCC[C@@H](N2CCC(N3CCCCC3)CC2)C1 4904180 JXZJRVLMSAQATR-DOTOQJQBSA-N 264.457 3.515 0 50 CHAA O=C(O)CCC(=O)c1ccc(C2CCCCC2)cc1 6092819 QFDYKCAHHQKPSB-UHFFFAOYSA-N 260.333 3.782 0 50 CHAA COc1ccc(Nc2cc(C)c3cc(N)ccc3n2)cc1 6721948 RTTVGTLGJCUVDZ-UHFFFAOYSA-N 279.343 3.878 0 50 CHAA Cc1ccc(-c2nc(CNC(=O)c3ccco3)cs2)cc1 6730794 JAWUCQITNRFNFT-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA COc1ccc(C)cc1NC(=O)N1CCc2ccccc21 6731272 DPDVYKILMAYDAB-UHFFFAOYSA-N 282.343 3.598 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1 10542734 JYEHSULIQQIEJI-AWEZNQCLSA-N 283.371 3.803 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2cccs2)cc1 371048 PLJJUDLAMVCUJQ-LLVKDONJSA-N 259.374 3.802 0 50 CHAA COc1cc(NCc2cncs2)ccc1Br 136270046 VNEMCRNFHYRFDH-UHFFFAOYSA-N 299.193 3.526 0 50 CHAA CCc1ccc(CCCN(C)Cc2cccnc2)cc1 20327186 CZQBIMJGPGUBTH-UHFFFAOYSA-N 268.404 3.709 0 50 CHAA C[C@@H]1CN(CCCCSc2ccccc2)C[C@@H](C)O1 20639464 PBXPZYNSLFKSLY-HUUCEWRRSA-N 279.449 3.668 0 50 CHAA COc1cccc(Cl)c1-c1ccsc1C(=O)O 314891443 JDPOGLOPYJLAMT-UHFFFAOYSA-N 268.721 3.775 0 50 CHAA Cc1csc(-c2ccc(N[C@H](C)[C@@H]3CCOC3)cc2)n1 183014490 DDBGAWCCOVNMDT-TZMCWYRMSA-N 288.416 3.955 0 50 CHAA CCc1cnc(C)nc1-c1c[nH]c2c(C)cccc12 534652509 VXCNWDXLXFEPEB-UHFFFAOYSA-N 251.333 3.804 0 50 CHAA CCn1cc(Nc2ccc3nc(C)ccc3c2)cn1 1174569544 ZDEHNWMOCMTICV-UHFFFAOYSA-N 252.321 3.503 0 50 CHAA CC(C)c1cc(NC(=O)CCC2CCCCC2)n(C)n1 1875247516 NMBUVVXWBQYJMR-UHFFFAOYSA-N 277.412 3.843 0 50 CHAA FC(F)(F)c1ccc(Cl)c(NC[C@@H]2CCCN2)c1 6658213 RKXSUNILEHMVLP-VIFPVBQESA-N 278.705 3.523 0 50 CHAA in-vitro CC(C)(C)c1cc(C(N)=S)cc(C(C)(C)C)c1O 5284256 QTAATCAJHDDGNM-UHFFFAOYSA-N 265.422 3.621 0 50 CHAA c1ccc(CCNc2ccc(-c3ccccc3)nn2)cc1 12322460 PMVDHINYRROUDO-UHFFFAOYSA-N 275.355 3.798 0 50 CHAA C[C@@]12CC3CC(SCC(=O)O)(C1)C[C@](C)(C3)C2 16576563 NQDMNHAPGWNJET-AMZBWDOQSA-N 254.395 3.553 0 50 CHAA O[C@@H](CNCc1ccc(Cl)cc1Cl)c1ccccc1 19872047 ICQOIJORMATPJZ-HNNXBMFYSA-N 296.197 3.817 0 50 CHAA Cc1cc(O)cc(C)c1NC(=O)c1ccccc1Cl 92396 TZAKKWRHIHZWQK-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA CSc1ccccc1[C@@H](C)NC(=O)NCc1ccco1 241846601 SMDWLNSDDGMSPV-LLVKDONJSA-N 290.388 3.562 0 50 CHAA CC(C)c1ccc(CN2CCCC[C@@H]2c2nc[nH]n2)cc1 830409548 FIFCKUZXZPTUCO-MRXNPFEDSA-N 284.407 3.655 0 50 CHAA Cc1ncsc1CN[C@@H](C)CC[C@H]1CC1(Cl)Cl 888098627 LYWUKFHPZQCABQ-WPRPVWTQSA-N 293.263 3.904 0 50 CHAA COc1ccc(CNCCc2ccccc2)cc1Cl 20406694 AYGVDDWWNKFHQY-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA CN(Cc1nc2ccccc2[nH]1)[C@H]1CCC(C)(C)C1 355577870 CACJDBNLXVQJFD-LBPRGKRZSA-N 257.381 3.573 0 50 CHAA CCOc1ccc(Cl)cc1-c1nncc(C)c1C 2100545287 NBSLTSPPJDXWLN-UHFFFAOYSA-N 262.740 3.813 0 50 CHAA COc1cc2c(cc1-c1cnc3cc(F)ccc3c1)OCO2 2100556475 AUYVLHALBHGJTN-UHFFFAOYSA-N 297.285 3.778 0 50 CHAA O=C(O)c1coc(-c2ccccc2OC2CCCCC2)n1 2325853526 SHNFGZMZVLIFAU-UHFFFAOYSA-N 287.315 3.751 0 50 CHAA CC[C@H](C(=O)Nc1cccc(NC(C)=O)c1)c1ccccc1 35679 KXTXRRNNFILWRT-KRWDZBQOSA-N 296.370 3.777 0 50 CHAA Cc1cc(C)c(C(N)=O)c(Nc2cccc(Cl)c2C)n1 75840 KUQYBCUSNOPCOH-UHFFFAOYSA-N 289.766 3.503 0 50 CHAA CC[C@]1(C)C[C@@](CC(=O)O)(c2ccc(F)cc2)CCO1 367125 RMZGDUOTDZVLFS-HZPDHXFCSA-N 280.339 3.517 0 50 CHAA Cc1ccc([C@H](NC(=O)C(F)(F)F)c2ccccc2)cc1 438729 YLMZEYPJWWCXHV-CQSZACIVSA-N 293.288 3.763 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2C)cc1 557956 DKMIRGBGYVEENN-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1ccc(C(=O)O)cc1NC(=O)CCC1CCCCC1 1066890 OMOVRZFQEAFPTF-UHFFFAOYSA-N 289.375 3.992 0 50 CHAA C[C@H](CCc1ccc(O)cc1)N(C)CCc1ccccc1 2499387 KJAVDHZFEIJNMJ-MRXNPFEDSA-N 283.415 3.888 0 50 CHAA Cc1cccc(NCc2ccc(Br)cc2)n1 4205167 KFIUYAVUTYNPAR-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA C[C@@H]1CCCCN1c1ccc(NC(=O)c2cccnc2)cc1 4865863 QNFKINCVWMICML-CQSZACIVSA-N 295.386 3.713 0 50 CHAA Cn1c(-c2ccccc2)c(C(=O)O)c2ccccc21 7784492 RELJLFYAYAGHEF-UHFFFAOYSA-N 251.285 3.544 0 50 CHAA Cc1ccc(-c2nc3c(sc4ncccc43)c(=O)o2)cc1 9482643 XJYUKKJUHWSENO-UHFFFAOYSA-N 294.335 3.773 0 50 CHAA CCCCOC[C@H]1C[C@H](c2ccccc2)C(=O)CS1 22033178 ZIWUSMXEYBSINY-HUUCEWRRSA-N 278.417 3.662 0 50 CHAA COc1ccccc1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100626522 UTRVMFKOYIQRGJ-ACJLOTCBSA-N 287.403 3.736 0 50 CHAA CCCN(Cc1cc(C)c(OC)cc1C)CC1CC1 23281409 KUDAAMYNMFYHEY-UHFFFAOYSA-N 261.409 3.934 0 50 CHAA Cc1cc(Cl)nc(Cl)c1C(=O)NCc1ccccc1 269536 FSKFWPYIEYDJAK-UHFFFAOYSA-N 295.169 3.627 0 50 CHAA CO[C@H](C)C(=O)N(C1CCCC1)[C@@H](C)c1ccccc1 328595375 SOVVWABKADNPLR-UONOGXRCSA-N 275.392 3.554 0 50 CHAA CC1=C(C)C[C@@H]2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)[C@H]2C1 34288249 XGVLKZBDQXJEBB-RUPPMWDTSA-N 272.388 3.863 0 50 CHAA O=C(Nc1ccc(-c2cncnc2)cc1)c1cccc(F)c1 32534915 PAZAJEFBCOLIJX-UHFFFAOYSA-N 293.301 3.535 0 50 CHAA CC[C@@H](NC(=O)c1ccc2ncccc2c1)c1ccncc1 172875985 GTAGJZWBYLPPTH-MRXNPFEDSA-N 291.354 3.511 0 50 CHAA CN(C(=O)Nc1ccc2ccn(C)c2c1)C1CCCCC1 173808254 YLQYUWZXZMHUFX-UHFFFAOYSA-N 285.391 3.975 0 50 CHAA CC(C)N(C(=O)CCc1ccccn1)c1ccc(F)cc1 194766190 ZIOALQMWUJUMHO-UHFFFAOYSA-N 286.350 3.595 0 50 CHAA CC(C)(C)OC(=O)NCc1cc(F)ccc1Cl 261494259 SXRQPQAJZVAUAN-UHFFFAOYSA-N 259.708 3.504 0 50 CHAA FC1(F)CN(C(c2ccccc2)c2ccccc2)C1 72267053 HLEUISXCWOXDRB-UHFFFAOYSA-N 259.299 3.727 0 50 CHAA in-vitro COc1cc(NC(=O)c2ccccc2)ccc1Cl 465074 UEFQJWWKMSVQLP-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCCCC1CCC(C(=O)N[C@H]2CC[C@H]2C)CC1 557768577 WWUOTVZVPMRGPS-URGYJCLVSA-N 251.414 3.898 0 50 CHAA CCc1ccc(OCC(=O)Nc2cccc(C)c2)cc1 78357 UFEWAHUERQKGTH-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1nc(-c2cccc(NC(=O)c3ccco3)c2)cs1 387106 PQXZUZRSBZOYIS-UHFFFAOYSA-N 284.340 3.964 0 50 CHAA CCO[C@H](C)c1ccc(-c2cncc(OC)c2)cc1 1529127013 XLPUVYXIDITXJE-GFCCVEGCSA-N 257.333 3.855 0 50 CHAA Cc1ccc(/C=C/C(=O)NCCc2cccc(Cl)c2)o1 473253 FWPOFDKZTCYHHQ-BQYQJAHWSA-N 289.762 3.614 0 50 CHAA C[C@H]1CC[C@@]2(C)c3c(c4ccccc4n3C)CCN2C1 5091775 MSXQRQHGKWQLBE-UGSOOPFHSA-N 268.404 3.682 0 50 CHAA Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 12503099 CBEQULMOCCWAQT-WOJGMQOQSA-N 278.399 3.918 0 50 CHAA fda Cc1cnc(NC(=O)c2csc(C(C)C)c2)s1 13329777 FQWMQPSLXLDGOG-UHFFFAOYSA-N 266.391 3.889 0 50 CHAA CCCc1nnc(-c2cccnc2Nc2ccccc2F)o1 1875256546 JFXWIFVXUIJABU-UHFFFAOYSA-N 298.321 3.967 0 50 CHAA C[C@@H]1CN(Cc2cccc(Cl)c2Cl)C[C@@H](C)O1 23114745 JSDZFJRGMMYSSX-NXEZZACHSA-N 274.191 3.603 0 50 CHAA O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1 185189 BKIHJPWFXBXXSR-UHFFFAOYSA-N 298.773 3.794 0 50 CHAA O=C(Oc1ccc(-c2ccccc2)cc1)c1cccnc1 117941 JNRWJDGDSFQCBE-UHFFFAOYSA-N 275.307 3.968 0 50 CHAA biogenic Cc1cc(C)c(NC(=O)[C@H](C)N2CCCCCC2)c(C)c1 186674 SPHISTHYEUHNGE-INIZCTEOSA-N 288.435 3.815 0 50 CHAA COc1cccc(NC(=O)Nc2c(C)cccc2C)c1 398181 ICAVBTQJUYPBFH-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1ccc2ccccc2n1 458674 YCMBEPVEXUGHKC-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA aggregator COc1ccc(NC(=O)c2ccc(Cl)s2)cc1OC 1054908 PVAJZHMJNYGQIQ-UHFFFAOYSA-N 297.763 3.671 0 50 CHAA CO[C@@H](C)c1cccc(-c2ccc(CN(C)C)cc2CO)c1 2356143433 HQDSFWFJTWMPIO-AWEZNQCLSA-N 299.414 3.615 0 50 CHAA Brc1cccc(OCCCCN2CCCC2)c1 3001086 CQBDYQFNMLUESM-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA CCC1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1 6592551 APSDRXWMZWUPTE-UHFFFAOYSA-N 290.363 3.506 0 50 CHAA COc1ccc(O[C@H](C)c2nc3ccccc3[nH]2)cc1 8586936 QXAIJWZQXMGOSL-LLVKDONJSA-N 268.316 3.712 0 50 CHAA COc1cccc(CCNCc2c[nH]c3ccccc23)c1 23550194 YIUYLNDMSICZBY-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA Cc1ccc(-c2cc(O)n(-c3ccc(F)cc3)n2)cc1 100072275 OUMCNCHZBZZNEG-UHFFFAOYSA-N 268.291 3.692 0 50 CHAA COc1cc(C(C)(C)C)ccc1OCCSC 2325843007 PTLTYNHSCVAERF-UHFFFAOYSA-N 254.395 3.735 0 50 CHAA Fc1ccc(NCc2ccc(-n3ccnc3)cc2)cc1 4025480 IKXGNKHCUZDMCC-UHFFFAOYSA-N 267.307 3.624 0 50 CHAA CC(=O)Nc1ccc(-c2[nH]cnc2-c2ccccc2)cc1 65382003 SWQIEQYRCWGFGM-UHFFFAOYSA-N 277.327 3.702 0 50 CHAA Cc1cc(OC(=O)c2c(Cl)cccc2Cl)nc(C)n1 1388261 OVGLOOWIWKGSPO-UHFFFAOYSA-N 297.141 3.619 0 50 CHAA CC(C)c1ccc(C(=O)NC[C@H]2CCc3ccccc32)cn1 435005902 SKYYFTLWHYCNMZ-OAHLLOKOSA-N 294.398 3.665 0 50 CHAA CC[C@H]1COCCN1Cc1cccc(OC2CCCC2)c1 77518388 UMPXJSPXVHPCEW-INIZCTEOSA-N 289.419 3.619 0 50 CHAA Cc1nc(-c2ccc(Br)cc2)sc1C(=O)O 31892751 PMEDEHFPUQRZJW-UHFFFAOYSA-N 298.161 3.579 0 50 CHAA Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)c1cnccn1 241720805 QSLBAKMJVGNMBS-HNNXBMFYSA-N 297.402 3.644 0 50 CHAA Nc1ccc(NCc2ccccc2)c(Br)c1 43596581 PZJHSVXFKKQUPS-UHFFFAOYSA-N 277.165 3.643 0 50 CHAA Cc1cnc([C@@H](C)NC(=O)c2occc2C(C)C)s1 284733633 GTFCCOITYDXIEI-SNVBAGLBSA-N 278.377 3.659 0 50 CHAA Cc1cccc2c(-c3ccc4nc(CO)[nH]c4c3)c[nH]c12 426389595 IUOMHDULUURFRD-UHFFFAOYSA-N 277.327 3.512 0 50 CHAA OCCN1[C@H](c2ccccc2)CCC[C@@H]1c1ccccc1 96026902 MWRGPBOZHNQYCZ-KDURUIRLSA-N 281.399 3.947 0 50 CHAA COc1c(C)cc(-c2ccc(CN3CCCC3)cn2)cc1C 97463613 YZEFHUBJBYYRBO-UHFFFAOYSA-N 296.414 3.970 0 50 CHAA CN(C[C@]1(c2ccccc2)CC1(C)C)c1nnc(C2CC2)o1 91818297 CJDFZQZRJXKAQA-SFHVURJKSA-N 297.402 3.751 0 50 CHAA CN(CCC1CCOCC1)C(=O)Nc1ccc(Cl)cc1 95510071 KXXQZDSJUUULDV-UHFFFAOYSA-N 296.798 3.620 0 50 CHAA CS[C@@H]1CCC[C@H]1N[C@H]1CCCc2nc(C)sc21 685939692 WSOISFYZZFTNCM-KGYLQXTDSA-N 282.478 3.703 0 50 CHAA C[C@@H]1CCC[C@@H](C)N(C(=O)c2cc(-c3ccccc3)[nH]n2)C1 170639048 UDOJEJIANPNXBI-ZIAGYGMSSA-N 297.402 3.727 0 50 CHAA CNc1cc(C(F)(F)F)ccc1Br 38537721 RAHVALVNOCFVCO-UHFFFAOYSA-N 254.049 3.510 0 50 CHAA in-vitro C[C@H](c1ccccn1)N(C)Cc1nc2c(s1)CCCC2 214953823 QKXQQGDUVHKWLA-GFCCVEGCSA-N 287.432 3.610 0 50 CHAA Cc1cc(C)c(NC(=O)COc2ccccc2F)c(C)c1 5105054 PLKNQXMZEXXNDX-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA Cc1ccnc(NC(=O)Cc2ccc(Cl)cc2Cl)c1 12956728 ZWMQCRQQMDNZRF-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA c1ccc(-c2ccc(-c3nccn3[C@H]3CCOC3)cc2)nc1 1857701558 NVDRAHXNGRTTEW-INIZCTEOSA-N 291.354 3.574 0 50 CHAA CCOC1CC(c2nc(Cc3ccccc3CC)no2)C1 809476029 GSKHKLGXZRBPEH-UHFFFAOYSA-N 286.375 3.505 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccccc1Cl 250072666 ANIHBXNOLWEZJC-GLQYFDAESA-N 293.794 3.558 0 50 CHAA CC(C)c1ccccc1[C@@H](C)NC1=NC[C@H]2CC[C@@H](C)CN12 2325864311 LZRQFANVRRUUIK-BZUAXINKSA-N 299.462 3.931 0 50 CHAA Clc1ccc(Oc2nc3ccccc3n3cnnc23)cc1 102225 GELSJWWNCNCDCW-UHFFFAOYSA-N 296.717 3.723 0 50 CHAA CCN(C(=O)c1ccc(OC(C)=O)cc1)c1ccccc1C 183777 KMCQKCSZBAFWIU-UHFFFAOYSA-N 297.354 3.587 0 50 CHAA S=C(Nc1ccccc1Cl)NC1CCCC1 453930 RMVRRXOUUXJRNU-UHFFFAOYSA-N 254.786 3.569 0 50 CHAA Cc1sc(C)c(-c2ccncn2)c1Br 480744 NNHHCPMTCHKLCC-UHFFFAOYSA-N 269.167 3.584 0 50 CHAA CCc1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1 482471 LGARTISDHWHFCY-UHFFFAOYSA-N 282.339 3.597 0 50 CHAA O=C(CCCOc1ccccc1)Nc1ccc(Cl)cn1 1795901 XJEKTSCYTBFYDF-UHFFFAOYSA-N 290.750 3.533 0 50 CHAA CN(C)c1ccc(Sc2ccc(N(C)C)cc2)cc1 3635249 XSNYTMIJXPCSKC-UHFFFAOYSA-N 272.417 3.970 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 4809584 DVKKOJUTIWLHDY-UHFFFAOYSA-N 293.370 3.986 0 50 CHAA FC(F)(F)C(F)(F)Oc1ccc(Br)cc1 6093103 BGNSROFPLXZBJD-UHFFFAOYSA-N 291.013 3.983 0 50 CHAA CC(C)(C)c1ccc2nc(-c3cccnc3)[nH]c2c1 55307746 XBZHTCMDHCFKHV-UHFFFAOYSA-N 251.333 3.922 0 50 CHAA Cc1cccc(NC(=O)OC[C@H]2C[C@H]3C=C[C@H]2C3)c1 101020551 QTRXSYUOGXUBRH-MELADBBJSA-N 257.333 3.756 0 50 CHAA Cc1ccsc1-c1c(-c2ccccc2)ncn1CCCO 65499625 UVYMTZZTUGEEPI-UHFFFAOYSA-N 298.411 3.969 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(Br)s1 39953760 SKPRAKMCHAPMNY-UHFFFAOYSA-N 278.171 3.858 0 50 CHAA COc1cccc([C@@H]2CCN2Cc2coc(C(C)C)n2)c1 215223454 YQPUZSOUONQCBV-INIZCTEOSA-N 286.375 3.754 0 50 CHAA c1ccc2ncc(CSC[C@H]3CCCO3)cc2c1 281035280 QXCHUIABDRYFFT-CQSZACIVSA-N 259.374 3.647 0 50 CHAA Cc1ccc([C@@H]2CC(=O)c3c(-c4ccccc4)n[nH]c3C2)o1 95117747 HSZPXSHARFKNLX-ZDUSSCGKSA-N 292.338 3.891 0 50 CHAA Cc1noc(-c2cc(-c3ccncc3)nc3ccccc23)n1 95373015 SOXLBUQNVMYPDC-UHFFFAOYSA-N 288.310 3.655 0 50 CHAA O=C(CCCCCn1cccc1)Nc1ccc2nc[nH]c2c1 604419548 KOOLGZFTCZHJOD-UHFFFAOYSA-N 296.374 3.564 0 50 CHAA CSCCCC(=O)O[C@@H]1C=C(C)CC(C)(C)C1 170632897 BGTZYNHXLLTXGL-GFCCVEGCSA-N 256.411 3.808 0 50 CHAA CCCN1CC[C@@H](Nc2ccc3cc(Cl)ccc3n2)C1 1506408732 OXZPEZMJVRHRIK-CQSZACIVSA-N 289.810 3.784 0 50 CHAA c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1 312839 QPCCHICYWVDJGY-UHFFFAOYSA-N 280.356 3.503 0 50 CHAA CN(Cc1cc(Cl)ccc1F)[C@H]1CCOC(C)(C)C1 215817099 PRNBXJNZIICLAH-ZDUSSCGKSA-N 285.790 3.869 0 50 CHAA O=C(O)c1cnc(C=Cc2cnc(C3CCC3)s2)s1 1857528775 JUGLXZTZJDBXQG-UHFFFAOYSA-N 292.385 3.736 0 50 CHAA O[C@@H]1CCC[C@]12CCCN(Cc1cccc(F)c1Cl)C2 1704339108 OBNQKTXZRZRQDM-GDBMZVCRSA-N 297.801 3.606 0 50 CHAA Cc1ccc(CC[S@](=O)c2ccc(C(C)C)cc2)cn1 5363960 KFUQRCWRYCEFQN-HXUWFJFHSA-N 287.428 3.864 0 50 CHAA O=C(O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1 5841692 NWSIRTXVYBEURF-OAHLLOKOSA-N 298.766 3.523 0 50 CHAA in-vitro Cc1cccc(NC(=O)c2csc3ccccc23)n1 12952689 CXCCOPWURTZXRO-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA Cc1nc2cc(-c3cccc(Cl)c3)nn2c(O)c1Cl 13470555 UYSAGHUGPATCHG-UHFFFAOYSA-N 294.141 3.717 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)NCc2ccccc2)cc1 13633127 QXOVYKYCNVWBCA-AWEZNQCLSA-N 285.412 3.792 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)CNc1ccccc1F 5453397 YGHSIZDTVRQVEF-UHFFFAOYSA-N 292.741 3.838 0 50 CHAA Cc1nccnc1-c1noc(-c2ccc(C(C)C)cc2)n1 1875285892 FDDNTHOGELLSSK-UHFFFAOYSA-N 280.331 3.625 0 50 CHAA Cn1cc(-c2cc(O)c(F)c(F)c2)c2cc(F)ccc21 1875324281 QMLWHFUULVHYRU-UHFFFAOYSA-N 277.245 3.968 0 50 CHAA C[C@H](NCc1cnc(C2CC2)o1)c1ccc(C(F)F)nc1 888101259 YVUQKTOYLSIQPH-VIFPVBQESA-N 293.317 3.735 0 50 CHAA c1ccc2c(c1)oc1c(N3CCCCCC3)ncnc12 4686440 QIVZFNUNLVAQLO-UHFFFAOYSA-N 267.332 3.756 0 50 CHAA Cc1cc2c3c(c1)c(C)cc(=O)n3C(C)(C)C[C@H]2C 4783783 IAHBSGZTPNDXOL-GFCCVEGCSA-N 255.361 3.861 0 50 CHAA c1cc(-c2cncc3c2CCCC3)c2nsnc2c1 2325854430 DHGINIYEYQELFH-UHFFFAOYSA-N 267.357 3.632 0 50 CHAA CC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 442597 FTEADKODNNCGGW-HNNXBMFYSA-N 297.354 3.590 0 50 CHAA COc1cc(NC(=O)CCCc2ccccc2)cc(OC)c1 457902 KNERPVSRZLXLHO-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCCO1 1053375 YJQXSLSSZAMSGU-KSSFIOAISA-N 295.382 3.651 0 50 CHAA COc1ccc(CCNCc2ccc(Cl)cc2)cc1 2388704 WQEWYGANJTXJNV-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA CCOc1ccccc1NC(=O)N[C@@H](C)c1ccccc1 6698405 NYOOMDVKYPHAIJ-ZDUSSCGKSA-N 284.359 3.968 0 50 CHAA O=C(O)c1ccccc1CNC1CCCCCCC1 10475363 VYVZJMVSRCTNEG-UHFFFAOYSA-N 261.365 3.587 0 50 CHAA CCCOc1cccc(NC(=O)Cc2ccccc2)c1 9780175 BNEAXNSXILHZKO-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA COc1c2c(c(OC)c3ccccc13)[C@H]1C=C[C@H]2C1 100939433 MVNKVWQSNVLBIV-QWRGUYRKSA-N 252.313 3.998 0 50 CHAA Cc1ccc(CNc2nnc(-c3ccco3)o2)c(C)c1 134422062 OZTWMKYWCMQJRZ-UHFFFAOYSA-N 269.304 3.559 0 50 CHAA CC(C)Nc1c(Cl)c(Cl)nc(Cl)c1C(=O)O 54280 BXDYSTUPGGXLFA-UHFFFAOYSA-N 283.542 3.560 0 50 CHAA CC[C@](O)(c1ccccc1)[C@](O)(CC)c1ccccc1 1725000 WHCRBGPYJAJNCO-ROUUACIJSA-N 270.372 3.582 0 50 CHAA biogenic COC(=O)c1cc2cc3ccc(C)cc3nc2s1 196529182 KLKLDUCSVNNHOH-UHFFFAOYSA-N 257.314 3.545 0 50 CHAA Cc1occc1C(=O)N1CCCC[C@H]1CCc1ccccn1 220435266 KKPPDWFKGGPXAH-INIZCTEOSA-N 298.386 3.611 0 50 CHAA CO[C@@H]1CCCC[C@H]1N[C@H]1CCCc2ccccc21 239287396 CRUFBTYGTDNZMU-GVDBMIGSSA-N 259.393 3.611 0 50 CHAA Cc1ccc2nc([C@H](C)Nc3nnc(C4CCC4)o3)[nH]c2c1 95377858 GXHQDTSRKIZKRF-JTQLQIEISA-N 297.362 3.695 0 50 CHAA CC(C)c1cc(N2CCC[C@@H](c3ccccc3)C2)ncn1 95359525 DNMMJXOLHOMJGM-MRXNPFEDSA-N 281.403 3.984 0 50 CHAA COC(=O)c1cc(-c2ccc(F)c(C)c2)ccc1F 97757150 LKPYLKPTOBMBKX-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA O=C1CCCN(C(=O)OCc2ccccc2)c2ccccc21 701230462 CJASUXANQFOZOL-UHFFFAOYSA-N 295.338 3.806 0 50 CHAA CC1=CC[C@](C)(C(=O)N2CCC[C@@H](c3cccnc3)C2)CC1 633537559 RSHIWUFBYCLNQR-MJGOQNOKSA-N 298.430 3.924 0 50 CHAA Cc1cc(OCC(=O)Nc2ccccc2)ccc1Cl 41840 UECRTZWJPKMYBZ-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA O=C(Nc1ccccc1)N[C@H]1CCCc2ccccc21 4072323 PRLCDYYJHOPUTH-INIZCTEOSA-N 266.344 3.886 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2ccoc2C)c(C)c1 13328785 KKMMRGIJBGGSLJ-GFCCVEGCSA-N 257.333 3.696 0 50 CHAA FC(F)(F)c1ccc(NCc2ccccc2)nc1 19203099 DDOFHQWICAZRPA-UHFFFAOYSA-N 252.239 3.713 0 50 CHAA FC(F)C1(c2nc(-c3ccc4ncccc4c3)no2)CC1 842957176 DABKFEAHSJWXPM-UHFFFAOYSA-N 287.269 3.582 0 50 CHAA C[C@H](Cc1ccc(O)cc1)N[C@H](C)c1cc(O)ccc1F 872033424 GUJHICULAQEYLE-VXGBXAGGSA-N 289.350 3.519 0 50 CHAA CCOC(=O)N1CCN(CC[C@H](C)CCC=C(C)C)CC1 23280747 OLYXTAGSWVAEJD-MRXNPFEDSA-N 296.455 3.533 0 50 CHAA CC(C)(O)c1ccc(-c2cncc(-c3ncc[nH]3)c2)c(F)c1 2325869412 MHUNZPXWUDCMQV-UHFFFAOYSA-N 297.333 3.505 0 50 CHAA CCNC(=O)c1sc2cc(C)ccc2c1Cl 442498 LVJNWRAKBUQZTM-UHFFFAOYSA-N 253.754 3.613 0 50 CHAA COc1cc(C=O)cc(Br)c1OC1CCCC1 462928 YAOAKUATRPXWMZ-UHFFFAOYSA-N 299.164 3.592 0 50 CHAA CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1 559740 RFARKCRPSYYBOT-UHFFFAOYSA-N 295.386 3.570 0 50 CHAA CO[C@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)s1 2356155737 LJPHZICYGQMXFQ-GFCCVEGCSA-N 299.399 3.709 0 50 CHAA C[C@H]1C[C@H](C)CN(CCCCOc2ccccc2)C1 2822516 RZZGHPUMDIFXHE-HOTGVXAUSA-N 261.409 3.824 0 50 CHAA Cc1ccc(NC(=O)COc2ccccc2Cl)cc1F 2871517 VKNJNNYEHLRRTC-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1 2887371 AREJFPFDSNICFM-HNNXBMFYSA-N 295.382 3.742 0 50 CHAA Cc1scc(C(=O)Nc2cnccn2)c1-c1ccccc1 4750176 AHBIZWUXKYAQGB-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA Cc1ccc2nc(C)c(CN3CCCC[C@H]3C)c(O)c2c1 8700836 FCERUZDINCMNOW-CYBMUJFWSA-N 284.403 3.932 0 50 CHAA Cc1ccc(SCCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101797577 ZUJNREYWFOHQDP-OFQRWUPVSA-N 289.444 3.782 0 50 CHAA COc1ccccc1NC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101977913 KSASYBXWKGARSH-XDQVBPFNSA-N 288.391 3.641 0 50 CHAA C[C@@H](Nc1ccc2c(c1)OC(F)(F)O2)c1ccncc1F 225410720 LQHWAPAHXAZHQI-MRVPVSSYSA-N 296.248 3.715 0 50 CHAA COc1ccc(CCN)cc1-c1ccc(Cl)s1 67605302 CIHCFBQQYHRMCB-UHFFFAOYSA-N 267.781 3.578 0 50 CHAA O=C1CCC[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]12 1382376 RFCMYEBTZKSRRN-OTWHNJEPSA-N 293.366 3.917 0 50 CHAA CC[C@H]1CCCCN1C(=S)NCc1ccc(Cl)cc1 6954896 GMMQZRBQAHDEQR-AWEZNQCLSA-N 296.867 3.979 0 50 CHAA c1ccc2c(c1)CCC[C@@H]2[C@H]1CCCN1Cc1cncnc1 361155936 YBKZLZWYWZKOBJ-RBUKOAKNSA-N 293.414 3.561 0 50 CHAA COc1ccc(C[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 71785222 HFBQJGGFNBRKDN-CXAGYDPISA-N 276.376 3.765 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@H](Cc2ccc(O)cc2)C1 260180763 ZIZVLALTVQIBTM-CQSZACIVSA-N 291.391 3.582 0 50 CHAA COc1cccc(-c2ccc([C@@H](C)N)c(F)c2)c1OC 665199237 ZZLVSVKVYLJWIV-SNVBAGLBSA-N 275.323 3.530 0 50 CHAA Cc1n[nH]c(C)c1CN[C@@H](CC(C)(C)C)c1cccnc1 952976069 DQKZDZSMXIRQIE-INIZCTEOSA-N 286.423 3.689 0 50 CHAA CC(=O)Nc1ccc(CNc2ccc(C)cc2C)cc1 410118 OSOSDVCZMQVBKE-UHFFFAOYSA-N 268.360 3.874 0 50 CHAA CC(C)CCNC(=O)/C=C/c1ccc(Br)cc1 2085994 DMKFYOCGPVCMJC-VMPITWQZSA-N 296.208 3.625 0 50 CHAA Cc1ccc(S(=O)(=O)/C(F)=C/c2ccccc2)cc1 335233 KLQOPRIUHBKUHU-RVDMUPIBSA-N 276.332 3.737 0 50 CHAA Cc1ccc2c(c1)c(C=O)cn2C(=O)OC(C)(C)C 2563720 FZPLYFQLNOVYNL-UHFFFAOYSA-N 259.305 3.545 0 50 CHAA in-vitro CCCOc1ccccc1NC(=O)c1ccccc1F 3554310 FHKGDLNXNVPYFO-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA COc1ccccc1O[C@H](C)c1nc2ccccc2[nH]1 15833607 VNVXNSFENOGUGO-LLVKDONJSA-N 268.316 3.712 0 50 CHAA CCc1c(C(=O)Nc2nc(C)cs2)csc1C 16580516 GSSHMJDRGXNINS-UHFFFAOYSA-N 266.391 3.636 0 50 CHAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N(C)C)(C4)C2)C3)cc1 100482477 CNWVHXWWXFHUSC-JZFKGDSASA-N 297.442 3.921 0 50 CHAA CC(C)c1ccc(CN2CCCC[C@H]2c2nc[nH]n2)cc1 830409545 FIFCKUZXZPTUCO-INIZCTEOSA-N 284.407 3.655 0 50 CHAA CC(C)COc1ccc2c3c(c(=O)oc2c1)CCCC3 2482393 QRXZYRBCZUSFAS-UHFFFAOYSA-N 272.344 3.707 0 50 CHAA C[C@@H]1CCCC[C@@H]1CCNC(=O)NC[C@@H]1CC2CC1C2 2325842926 NCILISUKLKQGHB-CBDKUPKJSA-N 278.440 3.548 0 50 CHAA Cc1ccc(C)c(CSC[C@@H]2[C@@H]3CCOC[C@H]32)c1 2325875322 NSACDXITZAUVGF-BZUAXINKSA-N 262.418 3.819 0 50 CHAA CCN(C(=O)c1ccc(OC)cc1)c1ccccc1C 29246 JLDFEGXDDSPLKK-UHFFFAOYSA-N 269.344 3.670 0 50 CHAA O=C(O)c1cccnc1Sc1ccc(Cl)cc1 131947 FPKVNUOJWZFDNZ-UHFFFAOYSA-N 265.721 3.584 0 50 CHAA O=C(O)c1cc2cc(Cl)cc(Br)c2o1 317644 MDSRFGXNBDNKHI-UHFFFAOYSA-N 275.485 3.547 0 50 CHAA COc1cc(C)c2c(=O)c(-c3csc(C)n3)coc2c1 407266 BCDANJNMNJWVDR-UHFFFAOYSA-N 287.340 3.542 0 50 CHAA biogenic Cc1cccc(OCC(=O)Nc2ccc(F)cc2F)c1C 459029 UXHDTCYJQOCGNH-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA O=C(Nc1ccccc1F)[C@H]1C[C@@H]1c1ccccc1 476203 ZMHIQXKHZYWCKC-OLZOCXBDSA-N 255.292 3.568 0 50 CHAA CC(C)=C[C@@H]1[C@H](CNC(=O)C(Cl)(Cl)Cl)C1(C)C 1232546 WLPQSYBSMZJTEZ-BDAKNGLRSA-N 298.641 3.711 0 50 CHAA CCCOC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 1771277 KLIDJDJLSWROCK-UHFFFAOYSA-N 297.354 3.814 0 50 CHAA O=C(CSc1ccc(F)cc1)N1CCc2ccccc21 2846842 NGDWVIIDZVGABJ-UHFFFAOYSA-N 287.359 3.507 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2ccccc2F)cc1 2972442 XLGIOEOCWDKVTO-GFCCVEGCSA-N 287.334 3.715 0 50 CHAA O=c1oc2c(-c3ccccc3Cl)cc(O)cc2s1 3885734 IKQKTNUVTJUWGY-UHFFFAOYSA-N 278.716 3.881 0 50 CHAA COC(=O)c1c(-c2ccc(C(C)C)cc2)c(C=O)n(C)c1C 4237700 UDCJPCCYVVLTDS-UHFFFAOYSA-N 299.370 3.723 0 50 CHAA CNCc1cccc(OC)c1OCc1ccc(Cl)cc1 4843313 NRIZEVXLODJVFT-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C[C@H](O)C[C@H]12 101363237 SLNMIOMHGWEGBR-PYJZQUQOSA-N 286.415 3.912 0 50 CHAA CO[C@@H]1CCC[C@H]1OC(=O)[C@H](C)CC1CCCCC1 225422799 NGHASNSBVBDLFC-BPLDGKMQSA-N 268.397 3.704 0 50 CHAA CSCCCN(Cc1cccnc1)Cc1ccsc1 55326473 RHURDYGPBSLGTF-UHFFFAOYSA-N 292.473 3.898 0 50 CHAA CC(C)C1=NO[C@@H](c2nc([C@H](C)c3ccccc3)no2)C1 20911029 MPJYGMSIEBQEGI-BXUZGUMPSA-N 285.347 3.695 0 50 CHAA Cc1ccccc1-c1nc(Cn2ccnc2C)c(C)o1 67741758 IUQSYBGECXHYPH-UHFFFAOYSA-N 267.332 3.512 0 50 CHAA Brc1ccc(-c2cn3ccccc3n2)cc1 61866 GRZUOGFRIHABDK-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA biogenic,in-vitro CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccccc1 71283761 BICCTTJZSJGHKE-GFCCVEGCSA-N 255.321 3.588 0 50 CHAA CCc1ccc(CC(=O)Nc2ccccc2F)cc1 71384887 RCYGJPSJHNKVSN-UHFFFAOYSA-N 257.308 3.569 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1 75926097 FQLYUJLJZFATNI-UHFFFAOYSA-N 290.132 3.935 0 50 CHAA O=C(Cc1ccc(Cl)cc1F)Nc1ccccc1 71384672 LSIYTNSKLNJVNA-UHFFFAOYSA-N 263.699 3.660 0 50 CHAA CCCCNc1cc(OCC)c(Br)cc1N 95217893 VXAVCDHITSTTGT-UHFFFAOYSA-N 287.201 3.642 0 50 CHAA CC(C)c1cc(I)ccc1F 644151420 CCBMKKGPUDCUHJ-UHFFFAOYSA-N 264.081 3.554 0 50 CHAA C[C@H]1CCC[C@H](C)N(C(=O)c2cc(-c3ccccc3)[nH]n2)C1 170639047 UDOJEJIANPNXBI-KBPBESRZSA-N 297.402 3.727 0 50 CHAA Fc1c(Br)cc(S)cc1Br 307230048 AZCUZSLPTFALDX-UHFFFAOYSA-N 285.963 3.639 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1 12406104 BIBYVEIYLHXXRI-UHFFFAOYSA-N 278.352 3.772 0 50 CHAA Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1 13637520 LSTGNLKOYTZFSN-UHFFFAOYSA-N 282.368 3.524 0 50 CHAA CC(C)=CC(=O)N1CCC[C@@H](Nc2ccc(C)c(C)c2)C1 15068436 VFPQTHWJZXTJFU-QGZVFWFLSA-N 286.419 3.673 0 50 CHAA Clc1ncc(Br)c(-c2ccccc2)n1 202488625 WCAUJFFEFQWJOZ-UHFFFAOYSA-N 269.529 3.560 0 50 CHAA CCOc1cc(C=O)ccc1OCc1ccccc1F 151818 FTJDNMALMIFLKJ-UHFFFAOYSA-N 274.291 3.616 0 50 CHAA in-vitro CC(C)c1ccc(-c2noc(-c3ccsn3)n2)cc1 1213012736 LICNVMGUJDHFIN-UHFFFAOYSA-N 271.345 3.984 0 50 CHAA CCC(CC)N1CCN(Cc2cccc(Cl)c2)CC1 19789049 CHQPQCTWPUOFNP-UHFFFAOYSA-N 280.843 3.646 0 50 CHAA CSc1ccc(CN[C@@H](C)c2c(C)nn(C)c2C)cc1 253422974 ODKUFFQXYZSGOI-NSHDSACASA-N 289.448 3.610 0 50 CHAA CN(Cc1ccccn1)Cc1cccc(F)c1Cl 1140559616 MMVWCWQBLLTRDX-UHFFFAOYSA-N 264.731 3.506 0 50 CHAA O=C(Oc1ccc2c(c1)CCC2)c1cncc2ccccc12 917561708 ZNGSVZIIUQDUSB-UHFFFAOYSA-N 289.334 3.943 0 50 CHAA O=c1oc(-c2cccc(Cl)c2)nc2ccccc12 85176 NJISSPNMTCZNHF-UHFFFAOYSA-N 257.676 3.508 0 50 CHAA O=C(NCCC1=CCCCC1)c1ccc(Br)o1 142078 WVZSFVQRCMVHLP-UHFFFAOYSA-N 298.180 3.662 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)C=C(C)C 145701 PLSNZKHXYMORNN-UHFFFAOYSA-N 253.729 3.562 0 50 CHAA Cc1ccc(C[C@H](C)CC(=O)NCc2ccccc2)cc1 264168 JJGVEPLALDHXCZ-INIZCTEOSA-N 281.399 3.880 0 50 CHAA CC(C)c1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1 298948 WBTGEAWVSDZWFU-LLVKDONJSA-N 289.404 3.794 0 50 CHAA COc1ccccc1[C@H]1N=C(c2ccccc2)C(C)(C)N1O 300235 XSUBOPBMJWOHLF-KRWDZBQOSA-N 296.370 3.667 0 50 CHAA CC[C@H](C)OC(=O)Sc1nc2ccccc2[nH]1 405794 XPTPECAKGQMODB-QMMMGPOBSA-N 250.323 3.590 0 50 CHAA O=C(Nc1cccc(Cl)c1)N1CCc2ccccc21 451079 NGFPHGLRXBDVPM-UHFFFAOYSA-N 272.735 3.935 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc3C2)c(Cl)c1 458112 YZKCDAVCGGEZFL-UHFFFAOYSA-N 285.774 3.847 0 50 CHAA CC(C)Oc1ccccc1OCCN1CCC[C@@H](C)C1 4907023 IWWIATSMDAQBPU-OAHLLOKOSA-N 277.408 3.585 0 50 CHAA C[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H](C)O1 23283000 YWHAEDFZOJVVRV-BXXOZEPKSA-N 273.420 3.822 0 50 CHAA O=C(Nc1cccc2cnccc12)[C@H]1C[C@@H]1c1ccccc1 144981901 AGKLSGSLLXBNIS-SJORKVTESA-N 288.350 3.977 0 50 CHAA O[C@H]1CCCCC2=CC=C(C=CC=C2)CCCC[C@H]1O 43198944 FQEMVWBKYOZNAW-HDICACEKSA-N 274.404 3.821 0 50 CHAA O=C(CC[C@H]1CCOC1)Nc1ccc(-c2ccccc2)cn1 177148806 LFGIYUOAFIFSJW-AWEZNQCLSA-N 296.370 3.504 0 50 CHAA COC(=O)c1cc(-c2ccccc2C=O)ccc1Cl 97756926 PHSIXMHCOGARQH-UHFFFAOYSA-N 274.703 3.606 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2CN(C)C)cc1 147503230 HVTAOMBVAMWFJG-UHFFFAOYSA-N 280.371 3.905 0 50 CHAA CC[C@H](NC(=O)CCc1ccccc1C)c1cc(C)ccn1 534584466 AQYIJQMUVZTKRM-KRWDZBQOSA-N 296.414 3.899 0 50 CHAA Fc1ccc(Cl)c(Cl)c1I 263622807 BBOYRGLUGRBDGN-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA Cc1ccc(-c2noc(C(C)C)c2C(=O)O)s1 675057354 CEYQKDDYMAFXIM-UHFFFAOYSA-N 251.307 3.533 0 50 CHAA FC(F)(Br)C(F)(F)n1cnc2ccccc21 584607909 QPNFAJYVOSFEEI-UHFFFAOYSA-N 297.049 3.573 0 50 CHAA CC[C@H]1C=CCN1Cc1ccc(CN2CCCCC2)s1 952868187 CVVZPOPUYKYPKB-HNNXBMFYSA-N 290.476 3.884 0 50 CHAA CCCN1C[C@@H]2CC[C@H]1CN(c1ccc3ccccc3n1)C2 1565515989 HOFNHRWIYSKADZ-RDJZCZTQSA-N 295.430 3.545 0 50 CHAA CC(C)(c1cc(Br)ccn1)C(F)(F)F 95627640 XAQNICQGPIHIIH-UHFFFAOYSA-N 268.076 3.684 0 50 CHAA in-vitro CN(CC(C)(C)C)C(=O)c1cccc2cc(O)ccc12 630894857 KYKWAYMBIUIDSA-UHFFFAOYSA-N 271.360 3.664 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccccc2F)cc1 64507 XMXIXJQSDGMZOH-ZHACJKMWSA-N 255.292 3.786 0 50 CHAA Cc1c(O)ccc(NC(=O)c2ccccc2Cl)c1C 92316 IEQJKYKTQCMIKD-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA CC[C@H](C)N(C(=O)Cc1ccccc1OC)[C@H](C)CC 13321474 ACCCQESRSRYPGL-OKILXGFUSA-N 277.408 3.663 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O 13509425 DNXHEGUUPJUMQT-CBZIJGRNSA-N 270.372 3.817 0 50 CHAA endogenous,world C[C@H](CCc1ccccc1)Nc1ccc2c(c1)OCO2 6667640 ZENGTOACLTWHCE-CYBMUJFWSA-N 269.344 3.849 0 50 CHAA O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1 1875335550 TVYREULMZIPGLM-UHFFFAOYSA-N 286.762 3.794 0 50 CHAA COc1ccc(-c2nc(C3CC3)nn2C2CCCC2)cc1 1875323090 WQABSEZUJXSTJX-UHFFFAOYSA-N 283.375 3.946 0 50 CHAA Cc1c(NCc2nccn2C2CC2)cccc1-c1ncco1 894583009 UMNGXYWMCMMHBV-UHFFFAOYSA-N 294.358 3.794 0 50 CHAA Cc1cc2ccccn2c1C(=O)c1ccc(F)cc1 3174110 WCJJNJLHVWJQDO-UHFFFAOYSA-N 253.276 3.618 0 50 CHAA Cc1ccc(Cl)c(OC(=O)[C@H](C)c2cncc(F)c2)c1 2325865748 OORFYRYABRCDEN-SNVBAGLBSA-N 293.725 3.892 0 50 CHAA OCc1nc2ccccc2n1Cc1ccc2ccccc2c1 237704 BEEILOSVNBNYGL-UHFFFAOYSA-N 288.350 3.730 0 50 CHAA Cc1cccnc1NC(=O)c1ccc(Cl)cc1Cl 362897 PSQCRJWKVKAZGD-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA COc1cc(NC(=O)c2ccc(C)c(C)c2)cc(OC)c1 461091 RTZWEOIIEMWELI-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA COc1ccc(C(=O)COc2ccc(Cl)cc2)cc1 476580 IVKGLEDAKHYLQN-UHFFFAOYSA-N 276.719 3.610 0 50 CHAA Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)nc1 476809 ATASETIYIOOZLC-UHFFFAOYSA-N 254.333 3.766 0 50 CHAA CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc(F)c1 612720 OJDHMRKKGZRWRO-QGZVFWFLSA-N 296.345 3.913 0 50 CHAA COc1ccc(CNC(=O)c2ccc(C)c(Cl)c2)cc1 858992 RTVMKOOXLOJIHC-UHFFFAOYSA-N 289.762 3.587 0 50 CHAA O=C(NCc1cccs1)c1c(Cl)cccc1Cl 2773815 UGAJJZRJLHIOGC-UHFFFAOYSA-N 286.183 3.985 0 50 CHAA COc1cccc(NC(=O)N[C@H]2CCCc3ccccc32)c1 6729920 DJNPTRCFBVKWJQ-KRWDZBQOSA-N 296.370 3.894 0 50 CHAA Cc1cccc(N[C@@H](C)C(=O)Nc2nc(C)c(C)s2)c1 20402661 FPYRWOHIDIFZBK-NSHDSACASA-N 289.404 3.507 0 50 CHAA CCCN1CCC(N[C@@H](CC(C)C)c2cccnc2)CC1 65526048 KNSDBHSGGHYAOT-SFHVURJKSA-N 289.467 3.633 0 50 CHAA COc1ccccc1NC(=O)c1cc2ccccc2cc1O 24336 AQYMRQUYPFCXDM-UHFFFAOYSA-N 293.322 3.806 0 50 CHAA biogenic,in-vitro Cc1ccccc1-n1c(S)nnc1CCc1ccccc1 6401906 FDXZYOCUNSWHQS-UHFFFAOYSA-N 295.411 3.650 0 50 CHAA c1ccc2cc(-c3ncc(CN4CCC4)cn3)ccc2c1 215705160 LFKBBBJSMDPVCN-UHFFFAOYSA-N 275.355 3.503 0 50 CHAA Cc1cc(CN[C@@H]2CCCc3ccc(F)cc32)ccn1 335164915 WGIMLCBAMJDAOF-QGZVFWFLSA-N 270.351 3.696 0 50 CHAA c1cc(CN2CCCC3(CCOCC3)C2)c2[nH]ccc2c1 215747778 TZDJLXXNAUPTFR-UHFFFAOYSA-N 284.403 3.561 0 50 CHAA Cc1ccc2oc(-c3nc([C@H]4CCOC4)no3)c(C)c2c1 96139819 PLUHPDUFDGJARY-NSHDSACASA-N 284.315 3.604 0 50 CHAA CCOC(=O)Cc1c(Cl)cc(Cl)cc1OC(F)F 263624527 RHSMQPYZZOOTJI-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA CCN1CC[C@@H](N(C)Cc2ccccc2Cl)[C@@H](C)C1 229378046 NFWGKGMZTXRFBL-XJKSGUPXSA-N 280.843 3.502 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1F 5735888 ZMBOHDXJNWYDSR-INIZCTEOSA-N 284.334 3.802 0 50 CHAA O=C(NC[C@H]1CCCO1)N(c1ccccc1)c1ccccc1 5900705 FMEFFTGBOSQYKA-QGZVFWFLSA-N 296.370 3.713 0 50 CHAA CC(C)CCNCc1ccc(-c2cccc(C(=O)O)c2)o1 12382218 MHJVDKCGHOIGEC-UHFFFAOYSA-N 287.359 3.781 0 50 CHAA CC1(C(=O)N2CCC[C@H](CCc3cccc(F)c3)C2)CC1 19795227 SREVEKNYSYZIEC-OAHLLOKOSA-N 289.394 3.797 0 50 CHAA CCCNC(=O)c1ccc(-c2cnc3cc(F)ccc3c2)o1 1857721591 WYECRNZHSBYVDQ-UHFFFAOYSA-N 298.317 3.774 0 50 CHAA COc1ccc(Cc2nc([C@H](C)c3ccco3)no2)c(C)c1 904110493 CGFXCFSAHGDHTH-GFCCVEGCSA-N 298.342 3.722 0 50 CHAA CCN(CC)C(=O)C1c2ccccc2Oc2ccccc21 30239 IAGIJTHESCPASW-UHFFFAOYSA-N 281.355 3.793 0 50 CHAA Cc1cccc(OCC(=O)Nc2ccccc2Cl)c1 38419 HZIGGSRYBJBCSB-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA CSc1nc2ccccc2c(=O)n1CC1CCCCC1 114957 IAVBLMRHQXMRHJ-UHFFFAOYSA-N 288.416 3.699 0 50 CHAA COc1nc(-c2ccccc2)cc(-c2ccccc2)n1 297476 AXSCWHZIGAXLNU-UHFFFAOYSA-N 262.312 3.819 0 50 CHAA COc1ccccc1C(=O)Nc1cc(C)cc(C)c1 369215 DDMKWPGRJWCVME-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CCN(Cc1ccccc1)C(=O)CSCc1ccccc1 463908 PPAJAFLEYIYQKF-UHFFFAOYSA-N 299.439 3.969 0 50 CHAA c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1 516057 POAKEIXFPDIYHH-UHFFFAOYSA-N 273.295 3.952 0 50 CHAA CCc1cc(Cc2ccc(N)c(CC)c2)ccc1N 2582049 CBEVWPCAHIAUOD-UHFFFAOYSA-N 254.377 3.567 0 50 CHAA Cc1ccc(SCC(=O)Nc2cc(C)ccc2O)cc1 2879866 NPZFRQYMSORBBS-UHFFFAOYSA-N 287.384 3.740 0 50 CHAA c1cncc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)c1 4143087 VQFWMSDKWNVPPM-UHFFFAOYSA-N 281.359 3.599 0 50 CHAA CCc1cc(C(=O)Nc2cccc(C(C)=O)c2)cs1 6123699 ZCTDOJXDUHEKDA-UHFFFAOYSA-N 273.357 3.765 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(C)c(F)c2)c1 6741747 QPTIODBTQFNGCR-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA O=C(CCSc1ccccc1)Nc1cccc(F)c1 6864406 FXCYGBXYBGRKPA-UHFFFAOYSA-N 275.348 3.947 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)n2nc(C)c(C)c2C)cc1C 10155646 JOFYWOBHJWBFMB-HNNXBMFYSA-N 286.375 3.533 0 50 CHAA CCOc1cc(CN2C[C@@H](C)C[C@H](C)C2)ccc1OC 23283312 WFGJHTWSAFUEAQ-KBPBESRZSA-N 277.408 3.572 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)NCCc1cccc(F)c1 23283186 JXINFYKMYHWWLQ-AWEZNQCLSA-N 287.378 3.685 0 50 CHAA CC(C)c1nc(-c2nccn2-c2ccc3cn[nH]c3c2)co1 67786627 PPWFHZRMFKKRNJ-UHFFFAOYSA-N 293.330 3.527 0 50 CHAA Cc1ccc(NP(=O)(OC(C)C)OC(C)C)nc1 22014362 PRJXAIJUEILRCK-UHFFFAOYSA-N 272.285 3.760 0 50 CHAA COc1ccc(C)cc1-c1ccc2cc[nH]c(=O)c2c1 67934874 CCXOSLYYQZHQAM-UHFFFAOYSA-N 265.312 3.512 0 50 CHAA FC(F)n1ccnc1CN[C@@H]1CCC[C@H]1c1ccccc1 119191545 VJCFSCNXQDBVIN-UONOGXRCSA-N 291.345 3.704 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)Nc1ccncc1 229806543 KNZZOKKKYNSMSB-SNPRPXQTSA-N 275.396 3.664 0 50 CHAA COc1ccccc1CCCN[C@@H]1CCc2ccccc2C1 65427640 GACKGLGMJNEAHX-LJQANCHMSA-N 295.426 3.775 0 50 CHAA Cc1ccc2nc(-c3ccc(NC=O)cc3)sc2c1 332664 FOXZRHHATWWOQJ-UHFFFAOYSA-N 268.341 3.840 0 50 CHAA O[C@H](CCN1CC[C@H](c2ccccc2)C1)c1ccccc1 215961037 YRKGHRWEQRXNBR-RBUKOAKNSA-N 281.399 3.600 0 50 CHAA C[C@]12CCC3(C=C1CCCC2=O)SCCS3 34147801 CFIOUOSEKMDARN-LBPRGKRZSA-N 254.420 3.642 0 50 CHAA CC1(F)CC(N[C@H](c2ccc(F)cc2)c2ccccn2)C1 453245169 ZYUHALFFHJEHTN-ARWYELJZSA-N 288.341 3.790 0 50 CHAA CNC(=O)c1cc(-c2ccc3ncccc3c2)ccc1Cl 426360078 FOILHHUFZCLFFM-UHFFFAOYSA-N 296.757 3.915 0 50 CHAA CC(C)(C)OC(=O)n1cc(Br)c2ncccc21 95707753 BPXVEVRVYWWTAB-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA CC1(C)C[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1F 97474923 YTVCQLGGWLGYSY-JTQLQIEISA-N 289.272 3.507 0 50 CHAA CCCCn1nc(C)nc1-c1cc2cc(C)ccc2[nH]1 95506284 PBWPSSOIHRAARD-UHFFFAOYSA-N 268.364 3.843 0 50 CHAA Cc1c(CN(C)Cc2nccn2C2CC2)[nH]c2ccccc12 244708299 KRFSBWXNICYMSA-UHFFFAOYSA-N 294.402 3.640 0 50 CHAA Cc1coc(-c2ccc(C)c(Br)c2)n1 390822096 BRZOZQQPFNMSPH-UHFFFAOYSA-N 252.111 3.721 0 50 CHAA Cc1cc2cc(NC(=O)[C@H](C)CN(C)C(C)C)ccc2o1 952873089 UIULUBONNSBFSO-GFCCVEGCSA-N 288.391 3.656 0 50 CHAA Cc1ccc(CCNc2ncnc3ccccc23)cc1 170629168 RTRYFILUAXUVCK-UHFFFAOYSA-N 263.344 3.593 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)Nc1ccccc1 406691 BYOXWYSJODSEBH-CQSZACIVSA-N 268.360 3.829 0 50 CHAA CC(C)(C)C[C@H](NCc1ccncc1)c1cccnc1 1506406904 HIZLYGOTEOMVFG-INIZCTEOSA-N 269.392 3.744 0 50 CHAA Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 8830538 JIWHKBAFGFPZKM-UHFFFAOYSA-N 281.155 3.978 0 50 CHAA in-vitro Fc1ccc(F)c(Oc2ncnc3ccsc23)c1 352633214 LIMKCHMUDXRSJF-UHFFFAOYSA-N 264.256 3.762 0 50 CHAA CC1(C)[C@]2(C)CC[C@@]1(C)c1nc3ccccc3nc12 13153281 ZBVXZRXFIISPRV-CALCHBBNSA-N 252.361 3.979 0 50 CHAA CC[C@H](Oc1cc(C)ccc1Cl)C(=O)N1CCCCC1 13326127 IRGDYPVJPGOCPF-AWEZNQCLSA-N 295.810 3.818 0 50 CHAA O=C(NCCc1ccc(Cl)cc1)c1c(F)cccc1F 13327873 KMGRFNYSUFYVOR-UHFFFAOYSA-N 295.716 3.591 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)N2CCC[C@@H](C)C2)cc1 13668166 QXTBGRIRUFYZFM-KGLIPLIRSA-N 277.433 3.734 0 50 CHAA Fc1ccc2nc(CSCc3ccncc3)[nH]c2c1F 2325854530 IVWCCCSNHVOQMV-UHFFFAOYSA-N 291.326 3.670 0 50 CHAA Cc1cc(-c2cncc3ccccc23)n2ccnc2c1 2325854723 RLOTXGDJUFFLJQ-UHFFFAOYSA-N 259.312 3.858 0 50 CHAA Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N 8702 IFWLHIIUGSEKKE-UHFFFAOYSA-N 258.321 3.993 0 50 CHAA in-vitro Cc1cccc(NC(=O)c2cc3ccccc3o2)c1 133093 ULYAFFDVFTVVIN-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA Oc1cc(C(F)(F)F)nc2c(Br)cccc12 161361 WVDMDQACCBVSTK-UHFFFAOYSA-N 292.054 3.722 0 50 CHAA O=C(Nc1cccnc1)C1(c2ccccc2)CCCC1 185043 WNUDCVSSOAUXOR-UHFFFAOYSA-N 266.344 3.532 0 50 CHAA COc1ccccc1C(=O)Nc1nc2ccc(C)cc2s1 191827 KTBLEHUIVRNFAR-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA O=C(c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 247638 VALGZDLHWXYOBZ-UHFFFAOYSA-N 297.373 3.921 0 50 CHAA COc1ccc(C=O)cc1Cn1cnc2cc(C)c(C)cc21 572562 TUPZANBHCYESBT-UHFFFAOYSA-N 294.354 3.523 0 50 CHAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1N 2088269 WFEZSKZXSZBQJS-UHFFFAOYSA-N 279.336 3.703 0 50 CHAA O=C(c1cccc(Br)c1)C1CCCC1 2514359 VGGBIJBPTCLCPI-UHFFFAOYSA-N 253.139 3.822 0 50 CHAA CSc1ccccc1C(=O)Nc1cccc(F)c1 2882100 QGKSIWSYHMBRRR-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA CCc1ccccc1OCCCCN1CCCCC1 2932075 JZJDBAQXXFLGET-UHFFFAOYSA-N 261.409 3.894 0 50 CHAA O=C(Cc1ccccc1F)N[C@@H]1CCCc2ccccc21 3290620 SXIKKKNRQUNVHT-QGZVFWFLSA-N 283.346 3.562 0 50 CHAA C/C=C/c1ccc(OCCN2CCCCCC2)c(OC)c1 4978709 FKJXTXILJMZTJD-FPYGCLRLSA-N 289.419 3.983 0 50 CHAA Cc1ccc(-c2nc(CNC(=O)C3CCC3)cs2)cc1 6742400 WZKDIDPKWKVHLM-UHFFFAOYSA-N 286.400 3.535 0 50 CHAA CCn1c(-c2csc3ccccc23)n[nH]c1=S 6791918 LRRDTJUVWSJCMS-UHFFFAOYSA-N 261.375 3.842 0 50 CHAA CCOc1ccc(NC(=O)c2cc(C)oc2C)cc1 9910678 KDONNHHRSQGSAC-UHFFFAOYSA-N 259.305 3.547 0 50 CHAA CCOc1ccccc1C(=O)N1CCC[C@@H](C(C)(C)C)C1 225444130 LMZLUXLMBQGPDP-CQSZACIVSA-N 289.419 3.984 0 50 CHAA Cc1ccc(F)c(C(=O)NCC[C@@H]2CCc3ccccc32)c1 1436545800 GIOLLNXRJFKGLD-HNNXBMFYSA-N 297.373 3.984 0 50 CHAA Cc1cc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)ccc1O 232385738 AHEJUKPHCCAZOG-OAHLLOKOSA-N 289.419 3.989 0 50 CHAA CC[C@@H]1CCCC[C@H]1NC(=O)c1ncccc1CSC 357754019 YFCKGXBLCYFETQ-TZMCWYRMSA-N 292.448 3.643 0 50 CHAA CC(=O)COc1ccc2cc(Br)ccc2c1 47822406 IFARMRBFYYTWCS-UHFFFAOYSA-N 279.133 3.570 0 50 CHAA CC(C)[C@H]1C=CCN1C(=O)Nc1ccc(F)c(Cl)c1 96164329 CMTLXIYVIBBRHS-CYBMUJFWSA-N 282.746 3.907 0 50 CHAA O=[S@](c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2 247329468 OITBQIGRFXNGRO-RLRURZOPSA-N 284.424 3.929 0 50 CHAA COc1ccc(N(C(=O)c2ccco2)[C@@H](C)C2CC2)cc1 299616691 ZAGSPBQWZVREOF-LBPRGKRZSA-N 285.343 3.734 0 50 CHAA CC[C@@H](NCc1cnc(SC)nc1)c1cccs1 952982703 QRHNVBNYZZMTSP-LLVKDONJSA-N 279.434 3.501 0 50 CHAA CC(C)(C)c1nc2cc(NC(=O)N3CC=CC3)ccc2o1 583651714 RDXHZZKUURAISR-UHFFFAOYSA-N 285.347 3.529 0 50 CHAA CCCc1cc(C(=O)N[C@@H](C)c2ccncc2)cs1 16580451 ATQRKTTVDCJOAU-NSHDSACASA-N 274.389 3.587 0 50 CHAA CSc1ccc(CN2CCC[C@@H](c3cc[nH]n3)C2)cc1 19300620 UIXXCPIZWSSKOW-CQSZACIVSA-N 287.432 3.511 0 50 CHAA CCN(CCC1=C(C)CCCC1(C)C)CCN(C)C 19608766 BXNBEAWCNVYNGD-UHFFFAOYSA-N 266.473 3.787 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccco1)N2 169620119 JRMFPRLCQZRNAX-KNXALSJPSA-N 255.317 3.832 0 50 CHAA biogenic CCn1cnc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)c1 1875284350 WGVVLAWWNZNWKQ-UHFFFAOYSA-N 295.390 3.522 0 50 CHAA Fc1cc2c(c(-c3ccnc4[nH]ccc34)c1)CCC2 2325873874 XCUFPDQYLRMGQS-UHFFFAOYSA-N 252.292 3.858 0 50 CHAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1 30488 BMQOZMXCOROFQM-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 47655 VULHNINNOCCYOP-UHFFFAOYSA-N 297.354 3.965 0 50 CHAA O=C1CS[C@@H](c2ccccc2F)N1Cc1ccccc1 72746 GZKXNJUUFCLOMO-INIZCTEOSA-N 287.359 3.600 0 50 CHAA Cc1ccc(C)c(NC(=O)COc2cccc(C)c2C)c1 122176 ZXPGQEICGBPEPS-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CCc1cc2c(N3CCCCCC3)ncnc2s1 187674 AKSDNJWJGXKOTD-UHFFFAOYSA-N 261.394 3.634 0 50 CHAA COc1cccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)c1 372103 MMWABPDZOOUCOI-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA O=C(Nc1ccccc1)OCCOc1ccc(Cl)cc1 1732291 QZBMIHKXVAMBOZ-UHFFFAOYSA-N 291.734 3.968 0 50 CHAA CC[C@@H](C(=O)NCCCc1ccccc1)c1ccccc1 3003807 SXIUAIIOTPDKMU-GOSISDBHSA-N 281.399 3.929 0 50 CHAA CCCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1 3907679 GXTIYMYRWNJXCN-UHFFFAOYSA-N 278.739 3.525 0 50 CHAA Clc1ccc(OCCN2CCCC2)c2ccccc12 4477435 NHEFBAPEKYQPHY-UHFFFAOYSA-N 275.779 3.968 0 50 CHAA CC[C@@H]1CCc2c(sc(N)c2C(=O)NC2CCCC2)C1 6119469 JKEQKQODXKUAIM-SNVBAGLBSA-N 292.448 3.518 0 50 CHAA CCc1cc2c(=O)c(-c3ccc(F)cc3)coc2cc1O 6519581 JASNJIDEWGAXCU-UHFFFAOYSA-N 284.286 3.867 0 50 CHAA COc1ccccc1NC(=O)c1cccc(OC(C)C)c1 6703718 MIPIVGXCKUIYNM-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA FC(F)(F)c1cccc(-c2noc(-c3ccccn3)n2)c1 6704073 POYWNHNLOAZAQK-UHFFFAOYSA-N 291.232 3.817 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2cccc(F)c2)c(C)c1 6731284 SDWYIVYHOXRUCJ-ZDUSSCGKSA-N 271.335 3.934 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1Cl 8324609 SZLBVWBNIWCSBK-UHFFFAOYSA-N 290.750 3.694 0 50 CHAA CCC[C@@H](O)CNCc1ccc(-c2cccc(F)c2C)o1 225392781 KLBYEFQGHMBIJS-CYBMUJFWSA-N 291.366 3.645 0 50 CHAA CC(C)c1ccccc1NC(=O)c1ccccc1C(=O)O 9695538 JSSKTMNKONMASQ-UHFFFAOYSA-N 283.327 3.761 0 50 CHAA Cc1ccc(C)c(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 101512802 VDPKAVIQEVJVSR-JURCDPSOSA-N 255.361 3.534 0 50 CHAA Cc1ccccc1[C@@H]1CCCN(Cc2cccnc2)C1 215532878 YKOLNKUKIPMKQX-QGZVFWFLSA-N 266.388 3.770 0 50 CHAA CC(C)(C)c1noc(-c2cc3cc(F)ccc3o2)n1 605257955 VWPGNONJUBENDQ-UHFFFAOYSA-N 260.268 3.919 0 50 CHAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 43710727 FMGSKLZLMKYGDP-WZDWFBNESA-N 288.431 3.879 0 50 CHAA world CCC[C@@]12[C@@H](C(=O)O)[C@@]1([Si](C)(C)C)[C@H]1C=C[C@H]2C1 195751469 HGJMQOCTHCQGOS-OBORUHMCSA-N 264.441 3.772 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1ccc2cccc(F)c2n1 91620756 XBMJGNQYVNHUMA-CQSZACIVSA-N 298.361 3.945 0 50 CHAA CC(C)c1cc(NCCn2ccc3ccccc32)ncn1 95378897 IVPZTRNGPJVRFL-UHFFFAOYSA-N 280.375 3.667 0 50 CHAA C[C@@H](c1cccc(-c2nccs2)c1)N1CCCC1 534588890 JYPBRSIMJFCMKU-LBPRGKRZSA-N 258.390 3.967 0 50 CHAA Cc1nc(C(C)C)sc1CNC(=O)[C@@H]1CC=CCC1 299788125 QFNWJCPIEBOERA-GFCCVEGCSA-N 278.421 3.547 0 50 CHAA CC(C)(C)OC(=O)Nc1cc2c(s1)CCCC2 575442326 ADBNVBWTOHKTPV-UHFFFAOYSA-N 253.367 3.974 0 50 CHAA CC(C)Cc1nc(-c2[nH]c3ccccc3c2Cl)n[nH]1 821471586 DFJSWOPDONGQOX-UHFFFAOYSA-N 274.755 3.805 0 50 CHAA Cc1cc(-c2ccc3c(c2)CC[C@@H]3O)cc(C)c1O 584905448 UCXWFKNKSWDWCD-INIZCTEOSA-N 254.329 3.656 0 50 CHAA in-vitro Cc1ncc(CN(C)C[C@]2(c3ccccc3)CC2(C)C)[nH]1 670446022 QKVILWRFDCAFRW-SFHVURJKSA-N 283.419 3.518 0 50 CHAA Cc1cccc2nc(N3CCC[C@@H](OC(F)F)C3)sc12 684580693 YOPXSCSNKFVHNF-SNVBAGLBSA-N 298.358 3.813 0 50 CHAA Cc1cnccc1-c1cc(OC(F)(F)F)ccc1O 1244459744 WRMJYPLNOAGSLV-UHFFFAOYSA-N 269.222 3.661 0 50 CHAA CC(C)(C)[C@@H]1COC(c2cccc(-c3ccccc3)n2)=N1 207767266 YVXPCSYTPPMTHS-INIZCTEOSA-N 280.371 3.940 0 50 CHAA O=C(Nc1cccc2ccccc12)NC1CCCC1 1067692 TVVGTJWSFPDLKK-UHFFFAOYSA-N 254.333 3.904 0 50 CHAA CC[C@H]1C=CCN1Cc1cc(OC)c(SC)cc1OC 1506402172 VAQNLTGMISBKIG-ZDUSSCGKSA-N 293.432 3.576 0 50 CHAA CSc1ccc(CNc2ccc3c(c2)OCO3)cc1 4981403 YOVAQEIJHOJBPF-UHFFFAOYSA-N 273.357 3.749 0 50 CHAA CCn1ncc2c(Nc3ccc4ccccc4c3)ncnc21 15768290 ODYMDHLLJWBWQT-UHFFFAOYSA-N 289.342 3.743 0 50 CHAA CN(C)C(=O)c1ccc(-c2cnc3cccc(F)c3c2)cc1 1239803648 DMBWEJQAHWFYQR-UHFFFAOYSA-N 294.329 3.743 0 50 CHAA CC1(C)CCc2cccc(NCc3cnc4n3CCC4)c2O1 952852340 YNPGKNYWXQRZIC-UHFFFAOYSA-N 297.402 3.545 0 50 CHAA Cc1ccccc1C(=O)c1ccc(Br)cc1 36941802 POHRRVPQMJGTKX-UHFFFAOYSA-N 275.145 3.989 0 50 CHAA in-vitro FC(F)(F)[C@@H]1CCC[C@@H](c2nnc(-c3ccccn3)o2)C1 1322283270 KMEUJNJHDXBXHE-NXEZZACHSA-N 297.280 3.968 0 50 CHAA O=C1c2ccccc2[C@]2(c3ccccc3)Nc3ccccc3N12 399768 SVKGEWOKFFPTCI-HXUWFJFHSA-N 298.345 3.974 0 50 CHAA Cc1oc2ccc(O)cc2c1[C@@H](O)c1ccccc1 485471 ZOLVCWFRMNNUJZ-INIZCTEOSA-N 254.285 3.529 0 50 CHAA biogenic CCOc1nc(C)ccc1-c1noc(-c2cccc(C)c2)n1 498696 BYZRAIOOTPFZGN-UHFFFAOYSA-N 295.342 3.814 0 50 CHAA CCCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3 4077384 PQIDBVPJULRWGR-UHFFFAOYSA-N 272.344 3.769 0 50 CHAA C[C@@H](C(=O)O)[C@@H](C(=O)c1ccccc1)c1ccc(F)cc1 4110397 LESZDLMKMPPZLG-IAQYHMDHSA-N 286.302 3.513 0 50 CHAA O=C(O)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1 5685088 WOBNNOBIWRSTFY-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA CCc1cc(C(=O)N[C@H](C)c2ccc(OC)cc2)cs1 6731135 OURJZIXCXJISFU-LLVKDONJSA-N 289.400 3.810 0 50 CHAA CC(=O)Nc1ccccc1OCCCc1ccccc1 9881215 RRPGIJNKFUQXNH-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN1C(C)(C)CCCC1(C)C 12414201 ZLYUPXNPZUWJIQ-PMPSAXMXSA-N 297.483 3.596 0 50 CHAA FC(F)(F)c1ccnc(-c2ccc3[nH]ccc3c2)n1 32565293 BGACFQHNNKBNOO-UHFFFAOYSA-N 263.222 3.644 0 50 CHAA C[C@@H](CC(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O 43190844 NOZRJRKRYZIYSD-NSHDSACASA-N 286.302 3.786 0 50 CHAA c1ccc(CN(Cc2ccccc2)Cc2cnccn2)cc1 96027083 BLGAUPVQVJVZQB-UHFFFAOYSA-N 289.382 3.679 0 50 CHAA Cc1cccc2c(-c3ccc(C(=O)N(C)C)s3)c[nH]c12 96163957 SEKPHWLJPZADPE-UHFFFAOYSA-N 284.384 3.907 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C/Nc1ccc(Cl)cc1 100401424 WSPDNLOGRQVKPO-GXDHUFHOSA-N 298.729 3.597 0 50 CHAA CCc1nc(CSCc2csc(C(C)(C)C)n2)no1 123037634 MARCVOAYXGHKCQ-UHFFFAOYSA-N 297.449 3.819 0 50 CHAA CC(C)Oc1ncccc1NC(=O)C1CCC(F)(F)CC1 154716425 WJZUVICBJOAOTD-UHFFFAOYSA-N 298.333 3.633 0 50 CHAA CCO[C@H]1C[C@H](N(C)C(=O)C2CCCCC2)C12CCCC2 170636781 FLIMWETZOOGOLN-HOTGVXAUSA-N 293.451 3.763 0 50 CHAA CCc1cc(NCc2noc(C(C)(C)C)n2)ccc1C 182416792 KEEAAEBGEWSZQG-UHFFFAOYSA-N 273.380 3.850 0 50 CHAA CC(C)c1noc([C@@H]2CCCN(Cc3ccsc3)C2)n1 215380501 IENCTNHKIATMOY-CYBMUJFWSA-N 291.420 3.634 0 50 CHAA CCN(CC1CCOCC1)C(=O)c1ccc(Cl)c(C)c1 223901514 SAUWNQJXPAMDHS-UHFFFAOYSA-N 295.810 3.537 0 50 CHAA C[C@@H]1CC[C@H]2[C@@H](CCCN2C(=O)c2cccc3[nH]ncc23)C1 229875557 LVLYTSMSUGMVDN-IGCXYCKISA-N 297.402 3.604 0 50 CHAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ccncc1 249234502 LHQRDAMNCVMUJH-HJWJTTGWSA-N 284.403 3.571 0 50 CHAA C[C@@H]1CCC[C@H](CC(=O)N[C@H]2CCCC23CCOCC3)C1 252550201 SGRHWWJAESTBIN-PMPSAXMXSA-N 293.451 3.668 0 50 CHAA Clc1ccc(-c2noc(CCc3ccco3)n2)s1 445560469 XNXNMZTXCDXGJB-UHFFFAOYSA-N 280.736 3.830 0 50 CHAA Cc1cc(C)cc([C@H]2CCN(Cc3occc3C(=O)O)C2)c1 578874671 CLUPOLJSECTRAI-AWEZNQCLSA-N 299.370 3.584 0 50 CHAA CSC[C@@H]1CCCN(c2nc(C)c3ccccc3n2)C1 603388942 UXPYQBRTMKTFGR-CYBMUJFWSA-N 287.432 3.518 0 50 CHAA CCN(CCCCC(=O)O)Cc1cc2ccccc2o1 725061230 NOZSOYBOCMRWHB-UHFFFAOYSA-N 275.348 3.510 0 50 CHAA Cc1cccc2nc(N3Cc4cncnc4[C@@H](C)C3)sc12 952994551 WPFFBCKZUNNQIK-NSHDSACASA-N 296.399 3.518 0 50 CHAA CCN(Cc1cc(C(F)(F)F)ccc1C)[C@H](C)CCO 1506397355 QRRCTRXRCNWPNL-GFCCVEGCSA-N 289.341 3.607 0 50 CHAA Cc1cc(N2C[C@@H]3C[C@]3(C)C2)c2cc(F)cc(F)c2n1 1772817779 WZHQMZAVNZZMFE-MGPLVRAMSA-N 274.314 3.668 0 50 CHAA FC(F)(F)Oc1cc(Br)cc2c1NCCC2 1775955740 WVHTWWFUAMQHPS-UHFFFAOYSA-N 296.086 3.706 0 50 CHAA C[C@@]1(COC(=O)c2cnc(CC3CC3)s2)C[C@@H]2C[C@@H]2C1 1875357390 FIWDYYQASNLTEX-ATCWAGBWSA-N 291.416 3.689 0 50 CHAA C[C@@]1(c2ccccc2)CC1(Br)Br 134832 KGWGHLIDYDPYNQ-VIFPVBQESA-N 289.998 3.834 0 50 CHAA FC(F)(F)COc1ccc(OCC(F)(F)F)cc1 164483 ZHUBFESHPMGIDZ-UHFFFAOYSA-N 274.160 3.569 0 50 CHAA Clc1ccc(C2=NCCn3cccc32)cc1Cl 185922 PYQHPSYWNOECLB-UHFFFAOYSA-N 265.143 3.646 0 50 CHAA CC(C)c1ccc2c(c1)c1c3c([n+](C)ccn32)CCC1 295505 UZFNLQCATPNFKZ-UHFFFAOYSA-N 265.380 3.529 0 50 CHAA biogenic CCOc1ccccc1NC(=O)Cc1ccc(C)cc1 578085 KWAJXQPQWQYZKK-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CCC(=O)N(C(=O)CC)c1ccc(Cl)c(Cl)c1 2512411 ZDAFHQWFOMHDMG-UHFFFAOYSA-N 274.147 3.673 0 50 CHAA CCCCNCCOCCOc1ccccc1C(C)(C)C 2981007 IWLKNXZDSPQRRF-UHFFFAOYSA-N 293.451 3.769 0 50 CHAA COc1cc(Cl)cc(-c2ocnc2CC2CC2)c1OC 2356158263 GLRYQCFZMHJZFJ-UHFFFAOYSA-N 293.750 3.965 0 50 CHAA CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O 4666675 GNEANYWRDRGRBZ-FMIVXFBMSA-N 294.329 3.726 0 50 CHAA COc1cc(C)c(CN2CCc3ccccc3C2)cc1C 4990211 CNHZNWHQXRSXJV-UHFFFAOYSA-N 281.399 3.870 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1ccc(Cl)cn1 6726483 TXRXJQLUYNLMPL-UHFFFAOYSA-N 291.738 3.696 0 50 CHAA CCOc1ccc(NC(=O)Cc2ccccc2C)cc1 6742368 DXXXIRBMWMOVTC-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA O=C(O)c1cccc(OCc2cccc(Cl)c2)c1 7603991 KBJNBGAXZRIWHP-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA Cc1cccc(CN(C(=O)c2ccc(CO)cc2)C(C)C)c1 55211372 ASHALVGGAQCGMA-UHFFFAOYSA-N 297.398 3.538 0 50 CHAA c1cc(-c2ccoc2)cc(-c2ccn(C[C@@H]3CCCO3)n2)c1 20539106 LYYHOAHUHVIONF-KRWDZBQOSA-N 294.354 3.989 0 50 CHAA O[C@@H](COc1ccc(-c2ccccc2)cc1)C1CC1 69094846 XAVPTDUNLRUYJC-KRWDZBQOSA-N 254.329 3.503 0 50 CHAA CSc1ccc(-c2nc(Cn3ccnc3C)c(C)o2)cc1 67834086 LWDDWFRNJWQXEF-UHFFFAOYSA-N 299.399 3.925 0 50 CHAA CCCN1CCC(Cn2ccnc2-c2ccsc2)CC1 67727499 CPAGGJOPQLLBHK-UHFFFAOYSA-N 289.448 3.734 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(F)c(F)c1 71281553 CVTPXXZFSUSQEQ-JTQLQIEISA-N 291.301 3.866 0 50 CHAA COCCCCC(=O)N(C)[C@@H](C)c1ccccc1Cl 121029668 CSHRTXUVRLLENJ-LBPRGKRZSA-N 283.799 3.676 0 50 CHAA CC(C)(C)OC(=O)N1CCC2(CCSCC2)CC1 212476611 WBMPMFJKSAWSEW-UHFFFAOYSA-N 271.426 3.531 0 50 CHAA CCOC1CC(c2nc(-c3nccc4ccccc34)no2)C1 287399913 QTSNOAHXUMOHET-UHFFFAOYSA-N 295.342 3.567 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(N)cc2Cl)cc1 86005563 KIUKINPVFOAOLT-UHFFFAOYSA-N 275.735 3.766 0 50 CHAA CC1(C)[C@H]2C[C@H]3[C@@H](C[C@H]21)C3(Br)Br 230111568 OHSGNHWOJHOBMZ-KVFPUHGPSA-N 294.030 3.785 0 50 CHAA COc1cc(C)cc(OC)c1-c1ccc(C(C)C)nn1 426436852 ZRNRWENOXNVFQN-UHFFFAOYSA-N 272.348 3.593 0 50 CHAA C[C@@H](c1cccc(-c2ccc(C(=O)N(C)C)cc2)c1)N(C)C 96160541 MMCKDPFXYWGSQB-AWEZNQCLSA-N 296.414 3.678 0 50 CHAA CCN(C(=O)CC1CCOCC1)c1ccc(Cl)cc1F 253426915 JFBAWUGMRVPREL-UHFFFAOYSA-N 299.773 3.649 0 50 CHAA C[C@H](c1ccc(-c2nccs2)cc1)N1CCCC1 534653807 VUIGWDXOJMFNSY-GFCCVEGCSA-N 258.390 3.967 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)OCc1ccccc1 498050503 HCSUEMZPUOHTLP-UHFFFAOYSA-N 280.686 3.623 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@H]2CCC[C@@H]21 1875296897 UCEGWKMXMYPCFE-SKDRFNHKSA-N 297.761 3.671 0 50 CHAA Cc1cc([C@@H]2CC2(C)C)cc(C)c1N1CCCC1=O 1875304217 DJAMQEWZZWUKRQ-AWEZNQCLSA-N 257.377 3.944 0 50 CHAA CCn1ccc(CN[C@H](CC(C)(C)C)c2cccnc2)n1 952989178 QDAGRZWXHZEPJP-MRXNPFEDSA-N 286.423 3.565 0 50 CHAA CCN(C)C[C@H]1CCN(CCCC2CCCCC2)C1 225639082 JGLSBAVMNQIFKS-QGZVFWFLSA-N 266.473 3.621 0 50 CHAA CCCn1nc(C)c(-c2ccc3ncnc(C)c3c2)c1C 665194674 VNNKLSQJQWWVIQ-UHFFFAOYSA-N 280.375 3.829 0 50 CHAA Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N=C1O 12681213 UVIPMLZWLKVILY-WDZFZDKYSA-N 274.370 3.805 0 50 CHAA Cc1nc(CN(C)Cc2cccc3ccccc23)cn1C 1857689877 NMOINLJGYSMPCG-UHFFFAOYSA-N 279.387 3.514 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)c2cccnc2)cc1 64806 SUEPHJZWOCMERQ-GFCCVEGCSA-N 254.333 3.847 0 50 CHAA Clc1ccccc1CN1CCC(N2CCCCC2)CC1 182750 GPNXTSVXOFWFOU-UHFFFAOYSA-N 292.854 3.790 0 50 CHAA C[C@@H](c1noc(-c2ccc3c(c2)CCC[C@H]3N)n1)C1CC1 2325777334 XASZBLIHZLTDHY-MEBBXXQBSA-N 283.375 3.586 0 50 CHAA C[C@H](C(=O)N(C)[C@H]1C[C@H](c2ccccc2)C1)c1cccnc1 2325782515 CXWPICSFBOYRMO-WBAXXEDZSA-N 294.398 3.590 0 50 CHAA Cc1cccc(NC(=O)COc2cccc(C)c2C)c1C 122174 BIQBWPOSZCUEEY-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA O=C(O)c1ccc(OCc2ccccc2)c(Cl)c1 1745669 MQUAYIQAPMFLCC-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA in-vitro Cc1nn2cccnc2c1-c1cccc(OCC(C)C)c1 2356170895 DMDZNDMQRRGZOT-UHFFFAOYSA-N 281.359 3.740 0 50 CHAA O=C(CCCOc1ccc(Cl)cc1Cl)n1cccn1 2740778 MGHJNYWLQZERQS-UHFFFAOYSA-N 299.157 3.689 0 50 CHAA CCCCNC(=O)Oc1cc(Cl)cc(Cl)c1 3086146 ZRZDNGWCCHODOF-UHFFFAOYSA-N 262.136 3.882 0 50 CHAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccco1 4385371 HPAWSCXYYQKGBR-UHFFFAOYSA-N 290.750 3.786 0 50 CHAA C[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 4696317 FMCHFLYTLWZHQN-LBPRGKRZSA-N 283.327 3.548 0 50 CHAA CCC[C@@H]1C[C@H]1NC(=O)c1cc2ccc(C)cc2nc1C 225431323 FUHMHAHXIYVZGO-CXAGYDPISA-N 282.387 3.770 0 50 CHAA CC[C@@H](C)NC(=O)c1c(Cl)nc(C)c(Cl)c1C 269531 MPTQRQQURAAZGA-ZCFIWIBFSA-N 275.179 3.534 0 50 CHAA CC[C@H](C(=O)N1CCCC[C@H]1CC)c1ccccc1 1469229 DLCSJRBAJANQRR-CVEARBPZSA-N 259.393 3.971 0 50 CHAA CC(=O)c1ccc(Oc2ncc(Cl)cn2)c(Cl)c1 120380965 KUYWGHNIIUIFDA-UHFFFAOYSA-N 283.114 3.778 0 50 CHAA Cc1nc(CN2CCC[C@H]2c2nc3ccccc3s2)co1 77343947 LXLRPZQNRAGRSG-AWEZNQCLSA-N 299.399 3.930 0 50 CHAA Cc1cccc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)c1 72117901 VGYRAQFSTIHYIM-HNNXBMFYSA-N 295.386 3.781 0 50 CHAA CC(C)(C)c1ccc(-c2ccc(C(=O)O)nc2)cc1 41325414 BJFLUGXFKLHZGT-UHFFFAOYSA-N 255.317 3.744 0 50 CHAA Cc1cccc(NC(=O)NCC[C@@H]2C[C@H]3C=C[C@H]2C3)c1 225389595 BSLVLCYJNAKVMD-SOUVJXGZSA-N 270.376 3.719 0 50 CHAA CCc1cc(CN2CCCCC[C@@H]2c2ccco2)on1 252482219 DAVCCPSYXSJDSQ-OAHLLOKOSA-N 274.364 3.947 0 50 CHAA Cc1nccc(NC(=O)c2ccc3ccccc3n2)c1Cl 163879381 SRJXTVKBMDVRLO-UHFFFAOYSA-N 297.745 3.844 0 50 CHAA Cc1nc(CCNc2nnc(C(C)(C)C)s2)sc1C 301757344 LGTAHBMWHZAZCI-UHFFFAOYSA-N 296.465 3.564 0 50 CHAA Cc1nc2ccccc2nc1NC[C@@](C)(O)CCC(C)C 170637161 MZNJTDNXYVGPLH-KRWDZBQOSA-N 287.407 3.537 0 50 CHAA CCc1c(NC(=O)c2c(C)coc2C)cnn1CC(C)C 585080965 KFQVWTMARKNDMN-UHFFFAOYSA-N 289.379 3.564 0 50 CHAA C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 113217218 MZINZXIFJMLTOK-NSHDSACASA-N 298.773 3.664 0 50 CHAA in-vitro Nc1ccc([C@@H](O)c2ccc(Cl)cc2)c(Cl)c1 16648701 YIFRTJVDHMMVNT-ZDUSSCGKSA-N 268.143 3.657 0 50 CHAA Cc1ccc(-c2nccn2[C@H](C)CN(C)C)c2cccnc12 1857687695 ADHHHNAMSJUCEP-CQSZACIVSA-N 294.402 3.529 0 50 CHAA CC1(C)CC(Nc2nc3cc(F)ccc3o2)CC(C)(C)N1 114446917 MQBSLLXLPVNUKZ-UHFFFAOYSA-N 291.370 3.688 0 50 CHAA CC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)CC1 40153138 ITLCXSHKUNNAHG-UHFFFAOYSA-N 289.375 3.516 0 50 CHAA in-vitro CC(C)(C)c1nnc2n1CC[C@@H](c1ccccc1)CC2 2100544594 AHCRWEVZQUXQGV-AWEZNQCLSA-N 269.392 3.696 0 50 CHAA c1cc(-c2ccnc3cnccc23)c2ncsc2c1 2325855416 YNCRQZQPDQNPCD-UHFFFAOYSA-N 263.325 3.907 0 50 CHAA c1ccc(-c2csc(Nc3ccccn3)n2)cc1 199190 WSTKLVLYBZVDNA-UHFFFAOYSA-N 253.330 3.949 0 50 CHAA CC(C)c1ncc([C@H](O)c2cccc3ccccc23)n1C 237908 DZXMDRKTDSUFCX-QGZVFWFLSA-N 280.371 3.778 0 50 CHAA O=C(NCc1ccccc1)Nc1ccccc1Cl 396475 ULVQICRGVOWPPD-UHFFFAOYSA-N 260.724 3.662 0 50 CHAA O=C(Nc1cccc(Cl)c1)c1ccc2nccnc2c1 440559 VXADBKHKMQFFJW-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1 523735 KZVVQCHNSQQWDM-UHFFFAOYSA-N 274.327 3.561 0 50 CHAA Cc1ccc(NC(=S)Nc2ncccc2C)c(C)c1 2884918 BDUVPEJINHYMFY-UHFFFAOYSA-N 271.389 3.816 0 50 CHAA CCOc1ccccc1NC(=O)Nc1ccccc1F 2889974 IORNWRVCPLDQOP-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA O=C(N[C@H]1C[C@@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2 4807159 MZUGTGNKIFGRQO-OOJYJCHZSA-N 295.426 3.875 0 50 CHAA Cc1nc(CN2CCC[C@H](CCc3ccccc3C)C2)c[nH]1 55120218 VEKGSSYOBVZSFM-QGZVFWFLSA-N 297.446 3.871 0 50 CHAA Cc1nc2c(s1)[C@H](N[C@@H](C)c1cncc(F)c1)CCC2 225566322 HOPZOCASTKEOQR-TVQRCGJNSA-N 291.395 3.714 0 50 CHAA CCCCNCCCCCOc1cccc(OC)c1 2898073 KXTZXIWPMLDECT-UHFFFAOYSA-N 265.397 3.634 0 50 CHAA CC(=O)c1cc(CN2CCC[C@@H]2c2ccccn2)cs1 65404675 CNPGIGISNUTMOQ-OAHLLOKOSA-N 286.400 3.683 0 50 CHAA C[C@@H](c1cccc(-c2ncnc3[nH]ccc23)c1)N1CCCC1 65506751 JNVBZYJGZDTSGP-ZDUSSCGKSA-N 292.386 3.782 0 50 CHAA CCCOC[C@H]1CCN(Cc2ccc(OC(F)F)cc2)C1 670473274 SRPGJFMCPHPEIW-AWEZNQCLSA-N 299.361 3.537 0 50 CHAA CCOC1CC(Cc2nc(-c3ccc4cc[nH]c4c3)no2)C1 585084018 CPNVIMUDQJCGRJ-UHFFFAOYSA-N 297.358 3.576 0 50 CHAA CC(C)[C@@H](NC(=O)c1cc(C2CCCCC2)[nH]n1)C1CC1 1630017518 WZLMFBRQIKTQTL-MRXNPFEDSA-N 289.423 3.622 0 50 CHAA CC[C@H]1CCC[C@@H](CNc2ccc(C(=O)NC)cc2)C1 225512355 XRNHNXSTUVYKRM-UONOGXRCSA-N 274.408 3.675 0 50 CHAA C[C@@]12C[C@@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2 1775980509 CDUKILVDKRMEHN-APWZRJJASA-N 294.398 3.502 0 50 CHAA COc1ccc(Cl)cc1NC(=O)N[C@H](C)C(C)(C)C 12381105 TZWHFYHKJDHAMV-SECBINFHSA-N 284.787 3.905 0 50 CHAA O=C(O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1 13079845 IKOXBVAMLHIDQL-UHFFFAOYSA-N 296.244 3.983 0 50 CHAA CCc1noc(C)c1C(=O)N[C@@H](CC)c1ccc(C)cc1 13329204 LAPHAGUGZDLCKR-AWEZNQCLSA-N 286.375 3.735 0 50 CHAA Cc1noc(C)c1C(=O)N[C@H](C)c1ccc(C(C)C)cc1 13746781 JPHCYERSGMBCJK-LLVKDONJSA-N 286.375 3.906 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)c1ccc(Br)cc1 1017029 WTGMYDSRFATLGF-GXFFZTMASA-N 296.208 3.758 0 50 CHAA COC(=O)[C@](C)(O)c1cccc(-c2ccc(C(C)C)cc2)c1 1875354617 YLOLAQFITVIFFS-LJQANCHMSA-N 298.382 3.858 0 50 CHAA Clc1ccc2sc(N3CCO[C@@H]4CCC[C@@H]43)nc2c1 1875316850 JCUJLBYTMQLLSP-NWDGAFQWSA-N 294.807 3.707 0 50 CHAA CC1(C)C(=O)O[C@H](c2cccs2)C2(CCCCC2)C1=O 111961 VNSWWVDURHMVMH-GFCCVEGCSA-N 292.400 3.892 0 50 CHAA CN(C)c1ccc(-c2csc(-c3cncs3)n2)cc1 2325868648 DXRFGBPTJWYMNR-UHFFFAOYSA-N 287.413 4.000 0 50 CHAA C[C@@H]1C[C@@H]1CC(=O)Nc1ccc2c(c1)CC(C)(C)C2 2325873437 HJODSDDQSJSVGV-DGCLKSJQSA-N 257.377 3.796 0 50 CHAA Cc1cc(OCC(=O)N2CCCCCC2)cc(C)c1Cl 63704 YSOGXFSNMYWERP-UHFFFAOYSA-N 295.810 3.738 0 50 CHAA O=C(CCCc1ccccc1)N1CCCc2ccccc21 303617 MPOZOCUOEUYXAJ-UHFFFAOYSA-N 279.383 3.989 0 50 CHAA O=C(Cc1ccccc1)NCc1ccc(Cl)c(Cl)c1 375459 VKUWYSXQQZBNIS-UHFFFAOYSA-N 294.181 3.852 0 50 CHAA O=C(COc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 383477 ZHFUIQPOLJKHGH-UHFFFAOYSA-N 297.137 3.978 0 50 CHAA COC[C@@H](C)OC(=O)Nc1ccc(Cl)c(Cl)c1 390096 LBMKDMODTCUEHT-SSDOTTSWSA-N 278.135 3.577 0 50 CHAA O[C@@H](CN1CC=C(Cc2ccccc2)CC1)c1ccccc1 2491003 CCDMAYQKTKHVBW-FQEVSTJZSA-N 293.410 3.595 0 50 CHAA O=C(Nc1ccccc1F)NC1CCCCCC1 4539231 RPDGYQVPVGMEIC-UHFFFAOYSA-N 250.317 3.670 0 50 CHAA O=C(Nc1ccccc1)NC12CC3CC(CC(C3)C1)C2 6645734 BOKJLWGPHOTBQZ-UHFFFAOYSA-N 270.376 3.777 0 50 CHAA in-vivo Cc1cc(C)nc(NC(=O)Nc2ccc(C)c(C)c2)c1 6700152 DHMGXGUXIYGLMH-UHFFFAOYSA-N 269.348 3.959 0 50 CHAA COc1cccc(NC(=O)N2c3ccccc3C[C@@H]2C)c1 6698530 YMCKBTFYIMCPCL-LBPRGKRZSA-N 282.343 3.678 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2csc(C)c2)cc1 6699109 GBJUNCMYGLUPRJ-NSHDSACASA-N 275.373 3.556 0 50 CHAA CCCCN(CC)Cc1c(C)nc2ccccc2c1O 8578994 VASILJCGVSFSMZ-UHFFFAOYSA-N 272.392 3.871 0 50 CHAA biogenic COc1ccc(-c2nc3ccc(F)cc3[nH]2)c(OC)c1C 55109288 WOBUTAJQZYEZMZ-UHFFFAOYSA-N 286.306 3.695 0 50 CHAA CCC[C@@](C)(CC)C(=O)NC[C@@H](C)Nc1ccccc1 225458929 BVNHPDREWBJRKX-RHSMWYFYSA-N 276.424 3.820 0 50 CHAA CCn1ncc2[nH]c(-c3ccc(-c4ccco4)cc3)nc21 20541391 IDYNOJWBLIOHGS-UHFFFAOYSA-N 278.315 3.706 0 50 CHAA Cc1ccc([C@H](C)NC(=S)NCc2ccco2)c(C)c1 8369793 CRRJUQQMQDIFIF-ZDUSSCGKSA-N 288.416 3.622 0 50 CHAA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1ccco1 67713732 MJHVKRYHRNJAQC-SFHVURJKSA-N 283.371 3.720 0 50 CHAA CC(C)C(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 65405741 ZKEIEBKYHNNYRT-OAHLLOKOSA-N 277.383 3.653 0 50 CHAA COC(=O)c1ccccc1Sc1cnc2ccccc2n1 3016014 XKILNGLVUBESCY-UHFFFAOYSA-N 296.351 3.568 0 50 CHAA Cc1cccc2[nH]c([C@H]3CCCN(c4ccncc4)C3)nc12 77471556 JLUHSTOHZCRICI-AWEZNQCLSA-N 292.386 3.650 0 50 CHAA CC1(C)C[C@H](c2nccn2C2Cc3ccccc3C2)CCO1 71681202 PBBXFJJCFGRQRB-MRXNPFEDSA-N 296.414 3.896 0 50 CHAA CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1 44125627 LAQBFAVTSZKGBJ-UHFFFAOYSA-N 259.736 3.637 0 50 CHAA O=C(O)CC1(c2cccc(F)c2)CCC(F)(F)CC1 1772718276 KUMTUMJZXJDSOH-UHFFFAOYSA-N 272.266 3.748 0 50 CHAA Cc1cc(Cl)cc(Cl)c1OCCN1CCCC1 5024134 BOBFSPSKINMQGD-UHFFFAOYSA-N 274.191 3.776 0 50 CHAA O=C(c1ccc(F)cc1Cl)N1CCc2ccccc21 6726824 DVBBESZHHXTOIF-UHFFFAOYSA-N 275.710 3.682 0 50 CHAA Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccncc3)nc12 2521457 CFKNJONHEVWXHA-UHFFFAOYSA-N 298.729 3.957 0 50 CHAA in-vitro Cc1cc2c(-c3cncnc3)ccnc2cc1Cl 1875340089 KPRJNCYVMHERML-UHFFFAOYSA-N 255.708 3.654 0 50 CHAA C[C@@H](CC(=O)N[C@H]1CCCC2(C1)N=N2)c1ccc(F)cc1 1776006938 ZXXRMXJADVCXAF-FZMZJTMJSA-N 289.354 3.540 0 50 CHAA Cc1ccc(C(=O)CSc2ncnc3ccccc23)o1 4717147 XFLCRBRJZVQBTH-UHFFFAOYSA-N 284.340 3.506 0 50 CHAA O=S(=O)(c1ccc(Cl)cc1)n1ccc2ccccc21 6691001 GRAQCFPVLLNGMX-UHFFFAOYSA-N 291.759 3.532 0 50 CHAA Oc1nc2cccc(-c3ccc4ncsc4c3)c2[nH]1 2325824781 PWANZPNTPYTWCH-UHFFFAOYSA-N 267.313 3.545 0 50 CHAA CC1(C)[C@@H]2CC[C@]3(C)OC(=O)N(N1c1ccccc1)[C@]23C 54566 NSUOGCYPVWQKRF-RRQGHBQHSA-N 286.375 3.580 0 50 CHAA CCOc1ccc(NCc2ccc(OC)c(OC)c2)cc1 395054 VPCKXSWBIUDZBT-UHFFFAOYSA-N 287.359 3.715 0 50 CHAA Cc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1Cl 1068814 KYGZHQAHGNQOKP-UHFFFAOYSA-N 284.812 3.508 0 50 CHAA CCN(CC)CCOc1ccccc1OCc1ccccc1 2836053 ONMMPEWITMHPBK-UHFFFAOYSA-N 299.414 3.986 0 50 CHAA CCCc1c(C)nc2c(C)cccc2c1SCC(=O)O 4663385 SJGZLMHPZXBRIR-UHFFFAOYSA-N 289.400 3.981 0 50 CHAA CC(=O)Nc1nc(C(F)(F)F)c(-c2ccccc2)s1 4857139 XHHNYBQZMPRPHT-UHFFFAOYSA-N 286.278 3.787 0 50 CHAA CCCC[C@H](CC)COC(=O)c1ccc(C(=O)O)cc1 5822130 HRUJAEJKCNCOGW-LBPRGKRZSA-N 278.348 3.758 0 50 CHAA COc1ccc([C@@H](C)NC(=O)Nc2cccc(C)c2)cc1 6725724 PHZMBIHWMSLCKH-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA Cc1ccc([C@H]2C[C@@H]2c2n[nH]c(=S)n2C2CC2)cc1 8550529 BDGOPDFGPRSPQM-OLZOCXBDSA-N 271.389 3.855 0 50 CHAA COc1ccc(N/C(C)=C\C(=O)Nc2ccccc2)cc1 8573353 XZXJCCXAOOQRIA-SEYXRHQNSA-N 282.343 3.650 0 50 CHAA Cc1noc(C)c1C(=O)Nc1ccccc1C(F)(F)F 13326291 LUJBBFZKBHSCQF-UHFFFAOYSA-N 284.237 3.563 0 50 CHAA Cc1csc(NC(=O)c2csc3c2CC[C@@H](C)C3)n1 15007713 LCXMIMXJJKIQSD-MRVPVSSYSA-N 292.429 3.890 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)c1ccoc1 16667892 YBQSLBNRCJSLOZ-UHFFFAOYSA-N 277.323 3.799 0 50 CHAA C[C@@H](NCc1ccccc1Cl)[C@H](O)c1ccccc1 19871869 KCYXVAXVDNWVJI-WBMJQRKESA-N 275.779 3.552 0 50 CHAA Cc1cc2nnc(-c3ccccn3)n2c2cc(Cl)ccc12 32603480 JAGRNPDZTMFXBI-UHFFFAOYSA-N 294.745 3.906 0 50 CHAA COC(=O)CSc1ccc(C(F)(F)F)cc1Cl 34925448 YAFRLGRUPRZXAM-UHFFFAOYSA-N 284.686 3.624 0 50 CHAA Clc1ccc(CN2CCN(c3ccccc3)CC2)cc1 55543166 VGOSMRSKOCAHPD-UHFFFAOYSA-N 286.806 3.662 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1-c1ccccc1CCO 72165979 AHNBCNNFMAYALJ-HNNXBMFYSA-N 292.382 3.559 0 50 CHAA C[C@H](Nc1ncnc2c1CCCCC2)c1cccc(O)c1 162958800 WGZJYMCQJUJTOK-LBPRGKRZSA-N 283.375 3.624 0 50 CHAA O=C(Nc1ccc(O)cc1)Nc1ccc(-c2ncco2)cc1 170604288 FGRPHPYLSZTAKG-UHFFFAOYSA-N 295.298 3.691 0 50 CHAA COc1cccc(CCCNc2ncnc3ccccc23)c1 170620639 IYOJGTAUBLEWOM-UHFFFAOYSA-N 293.370 3.683 0 50 CHAA C[C@H]1CCC[C@@H](C)CN1C(=O)CC1CCCCC1 170638690 ZDBPECIHJJYRFF-KGLIPLIRSA-N 251.414 3.994 0 50 CHAA Cc1cccc([C@@H](NC(=O)c2ncoc2C)C(C)(C)C)c1 178055419 GENLKVKIOQUPJN-OAHLLOKOSA-N 286.375 3.809 0 50 CHAA CC(C)(C)c1cc(CN2CC[C@@H]2c2ccc(F)cc2)[nH]n1 215637803 LOZHGNULRUMLQD-OAHLLOKOSA-N 287.382 3.793 0 50 CHAA COCC1(CNC(=O)c2cccc(C)c2Cl)CCCC1 219918956 SRNGPIGFPOYVKZ-UHFFFAOYSA-N 295.810 3.585 0 50 CHAA CCOC(=O)c1cc(Cl)cc(OC(F)F)c1Cl 263625136 XCHHYNHCVGWQDZ-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA CC[C@@H](O)c1ccc(-c2ccc(C(=O)N3CCC3)cc2)cc1 426491393 IBUWFLDVXFHCLQ-GOSISDBHSA-N 295.382 3.643 0 50 CHAA Cc1nc(CN2C[C@H](c3ccccc3)C(C)(C)C2)co1 426691114 BHMGNOLLQPCBIA-MRXNPFEDSA-N 270.376 3.609 0 50 CHAA Fc1cccc(-c2noc(C(Cl)(Cl)Cl)n2)c1F 526055990 IZVMAEYDSXEWCY-UHFFFAOYSA-N 299.491 3.842 0 50 CHAA c1ccc(C2(CN[C@@H]3CCCOC3)CCCCC2)cc1 584886958 HOMFTZGVHOLTGU-QGZVFWFLSA-N 273.420 3.657 0 50 CHAA Cc1nccc(NCc2cccc(C(F)(F)F)c2F)n1 1704352768 FMZDVHVGSLCNMQ-UHFFFAOYSA-N 285.244 3.555 0 50 CHAA Cc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)ccc1O 2356168147 RGQSYWOAIYFDMO-CQSZACIVSA-N 282.387 3.919 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1C 30320 COCYSGWWGKLATH-UHFFFAOYSA-N 268.360 3.622 0 50 CHAA Clc1ncccc1Cn1ccc(-c2ccsc2)n1 112970312 YGNKWEOGMNCENS-UHFFFAOYSA-N 275.764 3.708 0 50 CHAA CCOc1ccccc1NC(=S)NCc1ccccc1 75547 MQWXJDIDDHFTIR-UHFFFAOYSA-N 286.400 3.572 0 50 CHAA O=C(Nc1ccc(Cl)cc1)N1CCCCCC1 143521 GLTDXROFKRVLQR-UHFFFAOYSA-N 252.745 3.748 0 50 CHAA Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1 156110 KJTYQAYFNWYLFE-UHFFFAOYSA-N 292.342 3.825 0 50 CHAA C[C@H](Cc1ccccc1F)N1CCN(c2ccccc2)CC1 216208 HESNJCULOIZPRG-MRXNPFEDSA-N 298.405 3.579 0 50 CHAA O=C1Cc2ccccc2[C@@H](c2c(Cl)cccc2Cl)N1 244852 KCWJDWZENDHVPT-HNNXBMFYSA-N 292.165 3.755 0 50 CHAA CC1=CC(=O)N(c2ccccn2)[C@@H]1c1ccc(Cl)cc1 462731 GEJBPXAQTBAWHP-INIZCTEOSA-N 284.746 3.769 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1C 614216 NGOCFRCAIQELGX-UHFFFAOYSA-N 283.327 3.562 0 50 CHAA Cc1ccc(CNC(=O)c2ccc(C)c(Cl)c2)cc1 859379 MJZFBNXFDLSAMI-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA CCCCOc1ccc(C(=O)Nc2ncc(C)s2)cc1 2628820 KFHDTZNYSBZDPM-UHFFFAOYSA-N 290.388 3.883 0 50 CHAA CC[C@H](C)c1ccccc1OCCOCCN(CC)CC 3001181 OAAWKWASGYIDHA-INIZCTEOSA-N 293.451 3.937 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1Cl 6658385 AEZZGHZTYJYDMT-LBPRGKRZSA-N 273.763 3.701 0 50 CHAA COc1ccc([C@@H](C)NC(=O)CCC2CCCC2)cc1 6728541 XMJUGTMNQHBZQO-CYBMUJFWSA-N 275.392 3.843 0 50 CHAA CNCc1cc(Cl)cc(OC)c1OCc1ccccc1 10474699 NOXZKBKBXQZJKU-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA Cc1ccc(F)c(C(=O)N(CC2CC2)C2CCC2)c1 328594701 WRETVQIVQMLSKN-UHFFFAOYSA-N 261.340 3.539 0 50 CHAA CC[C@@H](C)N(Cc1ccc(C)cc1)Cc1nccn1C 55270479 TYGWKSRAUREGBD-OAHLLOKOSA-N 271.408 3.529 0 50 CHAA Cc1nn(C2CCCC2)c2[nH]c(-c3cccs3)nc12 20877591 CZEBDESBRPOBSY-UHFFFAOYSA-N 272.377 3.911 0 50 CHAA O=C(NC12CCC(CC1)CC2)C1CCC(F)(F)CC1 334740047 IZVZVBAKZYRQIT-UHFFFAOYSA-N 271.351 3.651 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCC2(CCCC2)C1 175504732 LHRSJYUSJDCDMP-UHFFFAOYSA-N 279.771 3.533 0 50 CHAA CCc1cc(-c2ccc(F)cc2Cl)nc(C)n1 426399391 JYWRGGNNXFTAEX-UHFFFAOYSA-N 250.704 3.807 0 50 CHAA CC(C)C[C@H]1CCCCCN1C(=O)c1cccc(N)c1 178589013 HVYKHZDKDVDBLG-MRXNPFEDSA-N 274.408 3.700 0 50 CHAA COC(=O)c1cc2cc(F)c(Br)cc2s1 143999321 XGPFXUVKYZDMMP-UHFFFAOYSA-N 289.125 3.590 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1ccccc1-c1ncc[nH]1 97681907 HQAQOMIBLKJJJX-AWEZNQCLSA-N 295.386 3.648 0 50 CHAA CO[C@H](C)c1cccc(-c2cn[nH]c2-c2ccccn2)c1 96153584 LPZWGMTVZHMVJJ-GFCCVEGCSA-N 279.343 3.846 0 50 CHAA CCCc1cc(CNCc2coc(-c3ccccc3)n2)on1 952987512 FAZKWAQXAVYXJR-UHFFFAOYSA-N 297.358 3.572 0 50 CHAA O=C(Cc1cc(Cl)ccc1Cl)Nc1ccncc1F 132423447 FCLGBUGEVMWPNG-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA Cc1ccccc1CNc1cccc(C(=O)O)c1C 16577068 IXZNTWRMSDDDJC-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA COc1ccc(/C=C2\SC(=O)N(C)C2=O)c2ccccc12 1180501 AYNVKBPCEAXSJO-ZROIWOOFSA-N 299.351 3.515 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(C)c(C)c3)C[C@@H]21 1704299418 JZRNSPOFGFVTIR-CEXWTWQISA-N 287.447 3.676 0 50 CHAA C[C@H]1C(=O)CC[C@]1(C(=O)Nc1ccccc1)c1ccccc1 5019378 XOTBIIFMNQEIGO-IFXJQAMLSA-N 293.366 3.562 0 50 CHAA O=C1c2cccc3cccc(c23)N1C(=O)C1CCCCC1 5234866 VINMFMNWKJHJNC-UHFFFAOYSA-N 279.339 3.907 0 50 CHAA O=C(O)c1ccc(-c2ccc(CNC3CCCC3)o2)cc1 16576819 UZBIPVDTLRIWAK-UHFFFAOYSA-N 285.343 3.677 0 50 CHAA Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1O 499728966 HKJQIMCLGDKRKH-UHFFFAOYSA-N 291.350 3.784 0 50 CHAA COc1ccc(NC(=S)NC2CCCCC2)c(Cl)c1 401752 NNEKSWQVITUARM-UHFFFAOYSA-N 298.839 3.968 0 50 CHAA O=C(CCCc1c[nH]c2ccccc12)Nc1nccs1 7655094 UYVKVVRRHFKRIX-UHFFFAOYSA-N 285.372 3.586 0 50 CHAA C[C@H](CCc1ccco1)Nc1ncc2ccccc2n1 165681523 RDJZQECEIZZKME-GFCCVEGCSA-N 267.332 3.656 0 50 CHAA Cc1cccc2c(-c3ccnc(N(C)C)c3)cncc12 2325822947 XWRIUWQWXTYQHP-UHFFFAOYSA-N 263.344 3.671 0 50 CHAA Cc1ccc(C(=O)Nc2cc(C)c(O)c(C)c2)cc1 92436 BBBPAGQKDWKIOR-UHFFFAOYSA-N 255.317 3.570 0 50 CHAA Cc1nc(-c2ccccc2)c(Br)s1 194761 YBIVQJKFCJWQSA-UHFFFAOYSA-N 254.152 3.881 0 50 CHAA COc1ccc(NC(=O)C[C@@H](C)c2ccccc2)c(OC)c1 302766 CCUGCUXIOIAURK-CYBMUJFWSA-N 299.370 3.836 0 50 CHAA CCOc1ccc(NC(=O)Nc2cccc(F)c2)cc1 399825 KGSUFARBTCPSAD-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA CC(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 432700 KECWAYKRIVFHPP-UHFFFAOYSA-N 259.330 3.897 0 50 CHAA Cc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1 463277 NFWSXQWSKKNVNL-UHFFFAOYSA-N 282.368 3.786 0 50 CHAA CN1CCC(N(C)Cc2ccc(-c3ccccc3)cc2)CC1 1227302 DEZKCTSNAPXMHA-UHFFFAOYSA-N 294.442 3.880 0 50 CHAA Brc1ccc(CNCc2ccccc2)cc1 2581646 QXBYDLUZMIWCRP-UHFFFAOYSA-N 276.177 3.739 0 50 CHAA O=C(c1c[nH]c2ccc(Br)cc12)C(F)(F)F 2829015 DOBUKNJLDXQMFC-UHFFFAOYSA-N 292.054 3.675 0 50 CHAA Nc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 3071497 FBXQBNOGCILJCD-UHFFFAOYSA-N 281.384 3.819 0 50 CHAA Ic1ccc2[nH]c3ccccc3c2c1 3137092 OYIGWMXXIFYAGD-UHFFFAOYSA-N 293.107 3.926 0 50 CHAA COc1ccc(C(F)(F)F)cc1NC(=O)c1ccco1 4840194 NJHPGKPBWDHGGF-UHFFFAOYSA-N 285.221 3.559 0 50 CHAA COc1ccc(NC(=O)c2ccccc2OCC(C)C)cc1 6697961 FWHJUJDBNXURGN-UHFFFAOYSA-N 299.370 3.982 0 50 CHAA Cc1ccc([C@H](C)NC(=O)COc2ccccc2)cc1C 6699107 TYYHLRGYNAMNMS-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)Cc2cccs2)cc1 6728862 NJSSSQCIARKWDG-GFCCVEGCSA-N 273.401 3.730 0 50 CHAA Cc1ccccc1CC(=O)NCCc1ccc(Cl)cc1 6741805 FRIFLDAERBXVAB-UHFFFAOYSA-N 287.790 3.550 0 50 CHAA Cc1cc(C)cc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 101701788 VPKFJWHZOJMBQE-JURCDPSOSA-N 255.361 3.534 0 50 CHAA CC[C@@H]1CCCC[C@H]1Nc1cccc(C[S@@](C)=O)c1 221757485 XMPXLFSOKOMKJZ-IDHHARJASA-N 279.449 3.946 0 50 CHAA CC1(C)[C@]2(c3ccccc3)[C@@H]3C[C@H](O)[C@H]3[C@@]12c1ccccc1 101043507 WZTHKHSGKBYGRU-JOTVOLILSA-N 290.406 3.913 0 50 CHAA c1ccc2c(c1)oc1c([C@H]3NCCc4[nH]cnc43)cccc12 65427993 HASWYTPQUJNKBR-MRXNPFEDSA-N 289.338 3.544 0 50 CHAA CCCCOC[C@@H]1C[C@H](c2ccccc2)C(=O)CS1 22033173 ZIWUSMXEYBSINY-LSDHHAIUSA-N 278.417 3.662 0 50 CHAA CC[C@@]1(C)OC(=O)N2CCc3c(C)[nH]c4cccc(c34)[C@]21C 1075826 GKJQBVJEOWXJNN-MSOLQXFVSA-N 298.386 3.869 0 50 CHAA CCCCOC(=O)[C@@H](C)N1CCC[C@]2(CC=CCC2)C1 230274891 UOPMUMWVDWYHNI-NVXWUHKLSA-N 279.424 3.541 0 50 CHAA CCc1ccc([C@H]2C[C@H](C)CCN2Cc2cc[nH]c(=N)c2)o1 331935912 QKQOPZDEOYTYFD-CZUORRHYSA-N 299.418 3.623 0 50 CHAA COc1ccccc1NC(=O)Cc1ccc(Cl)cc1F 71384614 JQFCFGCLGHVEDO-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA Cc1nc(CN2CCCC[C@@H]2c2ccc(F)cc2)co1 72431861 YHDAVQLVUQCPKV-MRXNPFEDSA-N 274.339 3.849 0 50 CHAA CCCCOC(=O)[C@H](c1ccccc1)N1CCCCC1 44124396 LNMDSBNLWJRHEY-INIZCTEOSA-N 275.392 3.557 0 50 CHAA CC1(C)C(C(=O)Nc2ccc(F)cc2F)C1(C)C 230511453 HLQNMVSWXKAMHT-UHFFFAOYSA-N 253.292 3.586 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1nnc(/C=C/c2ccccn2)o1 299748857 IMHXFOSOZGLYTF-IZYAJXRASA-N 299.374 3.554 0 50 CHAA C[C@H](CC(F)(F)F)NCCOc1cccc2cccnc12 534659148 MPYHMAHXBWJYRI-LLVKDONJSA-N 298.308 3.544 0 50 CHAA C[C@H](O)c1cccc(-c2cc(F)cc(Cn3ccnc3)c2)c1 1350694595 WNVZWNWYYUTQII-ZDUSSCGKSA-N 296.345 3.791 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(C)nc1C 1875249328 UEYMXIRGVCKNOI-UHFFFAOYSA-N 264.328 3.922 0 50 CHAA CC(C)(C)c1ccccc1NC(=O)c1cccnc1 1053311 AEENEVNHEYYRQC-UHFFFAOYSA-N 254.333 3.631 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)NC1CCCC1 6742347 WUOGTHOVTYCAIF-UHFFFAOYSA-N 256.708 3.543 0 50 CHAA CCCC[C@@H]1CN(Cc2csc(C)n2)C[C@H](C2CC2)O1 1857739511 UPIQTLORJWHKQS-HZPDHXFCSA-N 294.464 3.621 0 50 CHAA Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccccc2F)c1 463159 UZKPTSUPKHORQX-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA c1ccc2c(c1)CC(SC[C@@H]1CC[C@H](C3CC3)O1)=N2 1458947124 WTTHDMXNCLNREF-DZGCQCFKSA-N 273.401 3.964 0 50 CHAA CC(=O)c1cccc(NC(=O)COc2cc(C)ccc2C)c1 38581 LLBBPBABTXCQDN-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA COc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1OC 121699 XFIWSYJHXQGPPH-UHFFFAOYSA-N 299.370 3.502 0 50 CHAA biogenic CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1 259195 LUUIKXAZKBQFRZ-UHFFFAOYSA-N 297.354 3.935 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccn1 275364 FGKRUDMZMXKJLN-UHFFFAOYSA-N 281.237 3.744 0 50 CHAA CC1(C)CC(=O)c2cnc3cc(-c4ccccc4)nn3c2C1 312458 QTTDPSKRHCLULX-UHFFFAOYSA-N 291.354 3.551 0 50 CHAA O=Cc1ccc(COc2cc(Cl)ccc2Cl)o1 373448 JMJZPMFPPLREBR-UHFFFAOYSA-N 271.099 3.978 0 50 CHAA COc1ccc(OC(=O)Nc2ccccc2)c(Cl)c1 397751 XDMWQBLOOYDLTD-UHFFFAOYSA-N 277.707 3.960 0 50 CHAA CCc1cccc(CC)c1NC(=O)Oc1ccncc1 399209 SSZSVZBPVILWRI-UHFFFAOYSA-N 270.332 3.817 0 50 CHAA O=c1oc2ccc(Cl)cc2cc1-c1cn2ccccc2n1 457683 KLGZOTKVIMZRON-UHFFFAOYSA-N 296.713 3.761 0 50 CHAA O=C(CSCc1ccccc1)N1CCCc2ccccc21 465233 LBQRQOSDWYLGMC-UHFFFAOYSA-N 297.423 3.899 0 50 CHAA COc1ccc(C)cc1NC(=O)c1cc(C)cc(C)c1 496452 CJJMMXUMDVZNQS-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA C[C@H](Oc1ccc(C(C)(C)C)cc1)c1n[nH]c(=S)n1C 2522207 JGNUIOGFUDACOT-JTQLQIEISA-N 291.420 3.915 0 50 CHAA CC(C)c1ccc(OC[C@H](C)NC(=O)c2ccco2)cc1 4269647 ZGVLIRPUUSDGEV-ZDUSSCGKSA-N 287.359 3.600 0 50 CHAA CN(CCc1ccccn1)Cc1ccc2ccccc2c1 6660638 FCPVGRSNGLLYGG-UHFFFAOYSA-N 276.383 3.909 0 50 CHAA Cc1ccc2c(NC(=O)c3ccc(F)cc3)cccc2n1 6698011 KOYQEUCQZAJCPN-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA Cc1nc(C)c(C(=O)Nc2cccc(Cl)c2)s1 6767533 SMEHILJBHHXHRB-UHFFFAOYSA-N 266.753 3.666 0 50 CHAA CCn1cncc1CN[C@H](C)c1cccc(C2CC2)c1 418079359 QHBWKPBBYGEIMB-CYBMUJFWSA-N 269.392 3.631 0 50 CHAA CN(C[C@@H]1CCCO1)c1ccnc2ccc(Cl)cc12 301498230 CDKVYNMHSYNZJO-LBPRGKRZSA-N 276.767 3.503 0 50 CHAA CN[C@H](CN1CCCC1)c1ccc(-c2ccccc2)cc1 22029083 CFHKBGMDNLXECQ-LJQANCHMSA-N 280.415 3.710 0 50 CHAA CC(=O)c1cccc(-c2cccc(-c3ccn(C)n3)c2)c1 23431470 GFSPWIATBOGRQI-UHFFFAOYSA-N 276.339 3.957 0 50 CHAA Cc1cccc(-c2ccc(C(=O)N3CCCC3)cn2)c1C 67981705 VRUJOBPKEJCWPZ-UHFFFAOYSA-N 280.371 3.601 0 50 CHAA Fc1ccc(CN(Cc2cccnc2)C2CC2)c(F)c1F 215403093 RBVJKOOCEBQGMM-UHFFFAOYSA-N 292.304 3.664 0 50 CHAA CCCCC[C@@H]1C(=O)CC[C@@H]1CC(=O)OCCC 38340127 IPDFPNNPBMREIF-OLZOCXBDSA-N 254.370 3.505 0 50 CHAA CC(=O)c1cc(CN2CCC[C@H]2c2nccs2)cs1 216201865 VCBMPVJOWFSQBQ-LBPRGKRZSA-N 292.429 3.744 0 50 CHAA Cc1ccccc1Nc1nc2c(Cl)ncnc2s1 71257062 ADKHFPHHMLPJAD-UHFFFAOYSA-N 276.752 3.792 0 50 CHAA COc1ccc(-c2cncc(C(C)(C)O)c2)c2cccnc12 426597374 IDASVDDDJJJSCX-UHFFFAOYSA-N 294.354 3.533 0 50 CHAA Cc1ccc2ncccc2c1-c1ccc(C(=O)N(C)C)s1 96130543 SAUAFHOVZAYSLA-UHFFFAOYSA-N 296.395 3.974 0 50 CHAA c1ccc(O[C@H]2CCCN[C@@H]2c2ccccc2)cc1 96027213 NMSLARHWBMBDOA-DLBZAZTESA-N 253.345 3.559 0 50 CHAA Cc1cc(Oc2cccc(C(F)(F)F)c2)ncn1 199076667 QOLGNKSMKZQVNI-UHFFFAOYSA-N 254.211 3.596 0 50 CHAA CC(C)Oc1ccc(C(=O)NC2CCCCC2)cc1 363845 CWAUVBXTVGRDGJ-UHFFFAOYSA-N 261.365 3.536 0 50 CHAA Cc1cc2c(Cl)ccnc2cc1Br 36075591 AWRJHBCWXXOJMI-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro C[C@@H]1[C@@H](c2ccccc2)N(C)CC[C@@]1(O)c1ccccc1 13387825 MIQQNFDIJGZCGD-MNEFBYGVSA-N 281.399 3.587 0 50 CHAA Fc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1 15952654 XKVXFRJTLDOOJT-UHFFFAOYSA-N 297.378 3.677 0 50 CHAA CN1Cc2cc(-c3cnc4cc(F)ccc4c3)ccc2C1=O 1875243817 YQKJILHAJJIBIX-UHFFFAOYSA-N 292.313 3.627 0 50 CHAA Cc1cc(-c2ccnnc2)nc2cc(Cl)ccc12 1875251303 WOKQSSKWIZWPMQ-UHFFFAOYSA-N 255.708 3.654 0 50 CHAA Cc1c(C)c(Br)c(N)c(Br)c1C 1857775490 MWKUZGOLAYCHFG-UHFFFAOYSA-N 293.002 3.719 0 50 CHAA Cc1ccc(N2N=C(c3ccccc3)CCC2=O)cc1 4725061 CLWUSQCXNDAZKO-UHFFFAOYSA-N 264.328 3.526 0 50 CHAA Cc1ccc(N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)nc1 2325737345 ASPHDIBJVWGBMA-DZGCQCFKSA-N 270.351 3.912 0 50 CHAA O=C(c1ccc(-c2ccc3n[nH]cc3c2)s1)C1CC1 2325855051 FXNRXRIHANKOGM-UHFFFAOYSA-N 268.341 3.884 0 50 CHAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCO1 48785 IZJFTBAEMFDANC-INIZCTEOSA-N 283.327 3.596 0 50 CHAA Cc1cc(Br)ccc1NC(=O)c1ccco1 241675 MQTJMLVICXZWAH-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA CC(C)(C)Cc1nnc(NC(=O)C2CCCCC2)s1 380347 AFPLTWCKDDAICA-UHFFFAOYSA-N 281.425 3.646 0 50 CHAA Cc1ccc(NC(=O)OCc2ccc3c(c2)OCO3)c(C)c1 395256 PNVPAJZIHZPDPQ-UHFFFAOYSA-N 299.326 3.781 0 50 CHAA CCc1ccc(-c2c(C)sc(N)c2C(=O)OC)cc1 442681 LPKMNMLKXYDWMD-UHFFFAOYSA-N 275.373 3.655 0 50 CHAA COc1cc(C)c(CN2C[C@@H](C)C[C@H](C)C2)cc1C 757754 VOCITIISMLBSFE-STQMWFEESA-N 261.409 3.790 0 50 CHAA Cc1cccc(NCc2nnc(-c3ccccc3)o2)c1C 4513667 WQUDFRHRBHJOGE-UHFFFAOYSA-N 279.343 3.966 0 50 CHAA Fc1ccccc1-c1ccc(CNCc2ccncc2)o1 4942856 HWZRCMGUFXATNS-UHFFFAOYSA-N 282.318 3.771 0 50 CHAA CC(=O)Nc1cc(-c2cn3cccc(C)c3n2)ccc1C 6701337 QAHBMSNAMMESIE-UHFFFAOYSA-N 279.343 3.577 0 50 CHAA COc1cccc([C@@H](C)NC(=O)CCC2CCCC2)c1 6730783 KFKSGJDNDNGWPE-CYBMUJFWSA-N 275.392 3.843 0 50 CHAA Clc1cccc(CN2CCNc3ccccc32)c1 8699831 ZDHMFMMGYDCLAL-UHFFFAOYSA-N 258.752 3.772 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1 252517216 BZZXZXRGDZWMQH-FKGLVLAHSA-N 273.376 3.550 0 50 CHAA Cc1cc(OCc2ccc(C=O)o2)cc(C)c1Cl 2578473 GKDNOEWFSPXSAM-UHFFFAOYSA-N 264.708 3.941 0 50 CHAA CC[C@H](NC(=O)CCC(C)(C)C)c1cccc(C)n1 426547522 CHDURRDBCLJABN-ZDUSSCGKSA-N 262.397 3.784 0 50 CHAA O=C(Cc1cccs1)N(CC(F)(F)F)C1CCCC1 177533197 FVVCMXYHFZHUMW-UHFFFAOYSA-N 291.338 3.624 0 50 CHAA O=C(O)/C=C/c1c(Cl)ccc(OC(F)F)c1Cl 263624245 OQQNWJWAHCVYIO-DAFODLJHSA-N 283.057 3.693 0 50 CHAA Oc1ccc(OCc2ccccc2)cc1C(F)(F)F 261494139 QSMPYTXIGSTLRA-UHFFFAOYSA-N 268.234 3.990 0 50 CHAA CC[C@H]1C=CCN1Cc1cc2cc(C)ccc2n1C 952986176 JZAWSERMZZFFIL-HNNXBMFYSA-N 254.377 3.637 0 50 CHAA FC(F)(F)c1cccc(OC[C@H]2CCCCO2)c1 65337406 PIVAHMJYMPDCKX-GFCCVEGCSA-N 260.255 3.653 0 50 CHAA in-vitro CC(C)c1c(NC(=O)c2ccc[nH]2)cnn1-c1ccccc1 191529757 SPFBOIRRYUUNHA-UHFFFAOYSA-N 294.358 3.576 0 50 CHAA Cc1ccc(N2CCC(NC[C@H](C)CC(C)C)CC2)nc1 585084352 IMMUVDRKDZKVBX-MRXNPFEDSA-N 289.467 3.631 0 50 CHAA CCc1c(C)noc1NC(=O)C[C@@H]1CCc2ccccc21 1506419870 LAXKNJZUYUIQFO-ZDUSSCGKSA-N 284.359 3.604 0 50 CHAA CC1=C(C)C[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2C1 13550575 CRFQGQMFEJWQPP-TXEJJXNPSA-N 289.762 3.576 0 50 CHAA CC1CCC(NC(=O)c2c(F)cccc2Cl)CC1 13744984 RTFWFIXINWVOKS-UHFFFAOYSA-N 269.747 3.788 0 50 CHAA COc1ccc([C@H](C(=O)O)C2CCCCCC2)cc1 167885376 DQXVRUJNOVSSRJ-OAHLLOKOSA-N 262.349 3.834 0 50 CHAA O=C(NC12CC3CC(CC(C3)C1)C2)C1CCCCC1 7608293 TZMHCDBEDUNYDN-UHFFFAOYSA-N 261.409 3.652 0 50 CHAA Cc1nc(-c2cccc(CNC(=O)C3CC=CC3)c2)cs1 585131447 WGPIJDIKOXGWOA-UHFFFAOYSA-N 298.411 3.701 0 50 CHAA C=CC(=O)N(C)[C@@H](c1ccc(Cl)cc1)C(F)(F)F 1875366575 YELLGUBNNDMHLP-NSHDSACASA-N 277.673 3.588 0 50 CHAA Cc1cc2c3c(c1)c(C)cc(=O)n3C(C)(C)C[C@@H]2C 4783784 IAHBSGZTPNDXOL-LBPRGKRZSA-N 255.361 3.861 0 50 CHAA Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 137449 ZGYKWDAYSHDBDW-UHFFFAOYSA-N 259.161 3.623 0 50 CHAA O=C(Nc1ccccn1)c1ccc(Cl)cc1Cl 290750 LSLXBZDDOIFEFO-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(NCc1cccnc1)Nc1cccc2ccccc12 396580 OXIIEMNQLBAJHS-UHFFFAOYSA-N 277.327 3.557 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1 463106 VMMMPEOZMRHMDE-UHFFFAOYSA-N 296.370 3.548 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1 619067 ZEPMGIOYRSAGCT-NSHDSACASA-N 289.762 3.840 0 50 CHAA CCOc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 621612 MUWWHKSBOHLDPM-STQMWFEESA-N 276.380 3.595 0 50 CHAA O=C(O)Cc1cccc(-c2cccc(C(F)(F)F)c2)c1 1258501 VQRUXJYTJUYMPY-UHFFFAOYSA-N 280.245 4.000 0 50 CHAA COc1ccccc1CCN[C@H](C)CCc1ccccc1 2894090 MZJVROWQWQSLFB-MRXNPFEDSA-N 283.415 3.849 0 50 CHAA Cc1ccc(Cl)c(OCCCSc2ncccn2)c1 2845044 RQPGSKPFZAGPLB-UHFFFAOYSA-N 294.807 4.000 0 50 CHAA CC[C@@H](Oc1ccccc1C)C(=O)N1CCc2ccccc21 6702502 JMKMJMCHIDSLJL-QGZVFWFLSA-N 295.382 3.742 0 50 CHAA CC[C@H](C)N(Cc1cccnc1)Cc1cccc(O)c1 55099108 DPAGHYMEWIWBSW-AWEZNQCLSA-N 270.376 3.588 0 50 CHAA Cc1ccc(C)c(NC(=O)c2sc3ncccc3c2N)c1 10010001 QCVKFKBBHIEIJK-UHFFFAOYSA-N 297.383 3.748 0 50 CHAA NC(=O)c1cncc(-c2ccccc2-c2ccccc2)c1 67920279 MZOHYLDPWYXHHZ-UHFFFAOYSA-N 274.323 3.515 0 50 CHAA Cc1cc(NC(=O)N[C@H]2C[C@@H]2Cc2ccccc2)ccc1F 438000453 PXMAULDEKXCHNA-YOEHRIQHSA-N 298.361 3.887 0 50 CHAA COC(=O)C1=C(C)CCC[C@@]1(C)C/C=C1\CCCC1=O 43762362 AHSZUBVEIFSQRQ-VEMDQMBVSA-N 276.376 3.736 0 50 CHAA Fc1ccc(-c2cnn(CC3CC3)c2)c(Cl)c1 426415686 WGWINXHMFBFNOG-UHFFFAOYSA-N 250.704 3.753 0 50 CHAA Cc1nnc(-c2ccc(-c3ccccc3CN(C)C)cc2)o1 96152212 XDQGICHBAIWDBG-UHFFFAOYSA-N 293.370 3.774 0 50 CHAA C[C@]12[C@H]3[C@@H]4[C@@H]5CC[C@@H]4[C@@]14OC[C@@]41[C@@H]5[C@@H]3[C@@H]3[C@H]2[C@@H]2CCC[C@@H]2[C@H]31 253596060 MQVLKYFHCBNAPZ-DKQQFWPLSA-N 294.438 3.586 0 50 CHAA C[C@@H](c1cccc(-c2ccc(O)nc2)c1)N1CCCC1 534584983 UIVHPQWBOOMSJD-ZDUSSCGKSA-N 268.360 3.611 0 50 CHAA COc1cccc(-c2ccc(F)c(F)c2)c1OC 725264213 PIQCFJQDEUPUDZ-UHFFFAOYSA-N 250.244 3.649 0 50 CHAA Cc1cnc(CN(C)C[C@]2(c3ccccc3)CC2(C)C)cn1 670469573 LPZRSXSQLBIUOC-IBGZPJMESA-N 295.430 3.585 0 50 CHAA Cc1cc(-n2ccnc2)ccc1COC(=O)c1ccsc1 170611629 HYQFFTBCNXWMFK-UHFFFAOYSA-N 298.367 3.599 0 50 CHAA O[C@H]1CCOc2c(NCc3cc(Cl)cs3)cccc21 193212689 HONNZLUHKPVMPR-ZDUSSCGKSA-N 295.791 3.830 0 50 CHAA c1ccc(COc2ccccc2CN[C@H]2[C@H]3CCC[C@H]32)nc1 568275382 OXBBQALBTYLFSH-IZZQQSIFSA-N 294.398 3.549 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1681705122 WIUSNFLAFQBYAN-SLBVQIDZSA-N 278.440 3.833 0 50 CHAA Cc1ccc(NCc2ccncc2)c(Br)c1 293516 JGQCKMUYOABIRP-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA C=CC(=O)N1CC[C@H](C)Sc2ccc(Cl)cc21 863971292 NGYNBPLYMJPWLZ-VIFPVBQESA-N 267.781 3.743 0 50 CHAA Clc1ccccc1CSc1nc2ncccc2[nH]1 5175830 XHVXHCNZEIWUQF-UHFFFAOYSA-N 275.764 3.904 0 50 CHAA COc1cc2nccc(Oc3ccc(O)cc3)c2cc1OC 13859453 QVVCSEHIAWISPY-UHFFFAOYSA-N 297.310 3.750 0 50 CHAA c1ccc([C@@H]2CCCN(CCc3cccnc3)C2)cc1 19835959 SWUIYLDRDPOART-GOSISDBHSA-N 266.388 3.504 0 50 CHAA O=C(O)Cc1cccc(-c2ccc(C(=O)C3CC3)cc2)c1 1857725330 QJGJXEWKUBOBJJ-UHFFFAOYSA-N 280.323 3.573 0 50 CHAA Cc1oc(C)c(C(=O)Nc2cccnc2C2CC2)c1C 1262348619 OJEVVZZUIXWEHJ-UHFFFAOYSA-N 270.332 3.730 0 50 CHAA Cc1ncccc1/C=C/c1nc(C[C@@]2(C)CC2(F)F)no1 1875267524 DNDZIXJCNPJYCU-GJBLVYBDSA-N 291.301 3.531 0 50 CHAA Cc1c(Br)cc(C=O)cc1C(F)(F)F 1857783634 HGWGZSZZYOEZSF-UHFFFAOYSA-N 267.044 3.589 0 50 CHAA O=C1c2ccc(F)cc2C(=O)N1C1CCCCCCC1 79859 VJGQQPGBEVKJKE-UHFFFAOYSA-N 275.323 3.535 0 50 CHAA C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 126138 PTFMGAMWYMRCPQ-LLVKDONJSA-N 259.736 3.831 0 50 CHAA O=C(Nc1cc2cc(Cl)ccc2oc1=O)c1ccccc1 349825 MCVYSIRUYARESB-UHFFFAOYSA-N 299.713 3.699 0 50 CHAA O=C(Nc1cccc(O)c1)c1ccc(Cl)cc1Cl 398777 AWPQVHUTPWEJMD-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA OCCCc1nc2ccccc2n1CCC1CCCCC1 1762301 NQVIAWRLZUICEA-UHFFFAOYSA-N 286.419 3.932 0 50 CHAA CCCCN(C)C(=O)Nc1cc(Cl)ccc1C 2170962 QTJUKAHGOVKHAI-UHFFFAOYSA-N 254.761 3.912 0 50 CHAA COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 2584516 QSGONIQEKLJPGV-UHFFFAOYSA-N 264.365 3.774 0 50 CHAA biogenic,in-vitro COc1cccc([C@@H](C)NC(=O)Nc2cccc(F)c2)c1 2853276 BANGSUHACYQQGX-LLVKDONJSA-N 288.322 3.717 0 50 CHAA Cc1ccccc1CNC(=O)Nc1ccc(Cl)cc1 2877124 MWTVNEDENANVDU-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA O=c1oc2ccccc2c2c1ncn2C1CCCCC1 219199 GLXOIRWVKHIVSI-UHFFFAOYSA-N 268.316 3.648 0 50 CHAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCc2c([nH]c3ccccc23)C1 103572909 OBUIFGBBXSRWAU-KKUMJFAQSA-N 278.399 3.738 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C)c2)cc1 113894957 HLJMGFQSTPBMGL-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA Cc1ccc(C(C)(C)C[C@@H](C)NCc2cccnc2)o1 22034656 BEUOJAQGJMVKIM-CYBMUJFWSA-N 272.392 3.829 0 50 CHAA C[C@@H](c1ccc(-c2ccnc(N)c2)cc1)N1CCCCC1 65465268 VHHNYXIJMRKBJG-AWEZNQCLSA-N 281.403 3.878 0 50 CHAA FC(F)(F)CCc1ccccc1Br 66330491 LSGCAWKFSPJMRZ-UHFFFAOYSA-N 253.061 3.944 0 50 CHAA CC[C@@H](NC[C@@H](O)c1ccccc1F)c1ccc(F)cc1 130410593 GXRVDUJCGGUACU-IAGOWNOFSA-N 291.341 3.739 0 50 CHAA Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1 72115795 OAODCKIVQBZFLT-HNNXBMFYSA-N 295.386 3.781 0 50 CHAA CSc1cccc(-c2ccc(C(=O)N(C)C)cc2)c1 96151749 CAQMLRBATKEDOM-UHFFFAOYSA-N 271.385 3.777 0 50 CHAA CCC[C@H](C(=O)Nc1ccc(Cl)cn1)n1cccc1 952962816 LOKZAQVXVCIHBO-GFCCVEGCSA-N 277.755 3.516 0 50 CHAA Cc1cccc(NC(=O)Cc2nc(C(C)(C)C)cs2)c1 170610799 ULDBVTLMUUJGKT-UHFFFAOYSA-N 288.416 3.930 0 50 CHAA CC(C)Oc1ccc(NC(=O)C[C@H]2CCCO2)c(Cl)c1 188310670 UPUSBXKGEAEAAX-LLVKDONJSA-N 297.782 3.635 0 50 CHAA C=Cc1ccc(CCNC(=O)c2coc(C3CCC3)n2)cc1 643276017 VXTBPENRZKYBKC-UHFFFAOYSA-N 296.370 3.558 0 50 CHAA CC(C)(C)C1CCC2(CC1)Nc1ccccc1-c1nnnn12 1615054673 AKMZDDVSOOFZSM-UHFFFAOYSA-N 297.406 3.655 0 50 CHAA Fc1cc(Br)cc(N2CCCCC2)c1 38537808 RELFWZVYBWDVMJ-UHFFFAOYSA-N 258.134 3.579 0 50 CHAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccc(F)cc1)C2 100749298 DWICXINJNFRVIU-QEORTHHSSA-N 275.367 3.770 0 50 CHAA CCCOc1ccc(-c2cn3ccccc3n2)cc1 1812720 IKXXSRXDFHGKST-UHFFFAOYSA-N 252.317 3.790 0 50 CHAA CCc1ccc(NC(=O)/C=C/c2cccs2)cc1 474481 OTYYEWGTWLPWRL-MDZDMXLPSA-N 257.358 3.962 0 50 CHAA Cc1ccc2oc(CN3C[C@@H]4C[C@]4(C)C3)c(C)c2c1 1772804967 FOBIVHMHWZRTFO-SUMWQHHRSA-N 255.361 3.891 0 50 CHAA Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(C)C 11878904 CPPJKEJJTIJPAS-AWEZNQCLSA-N 290.455 3.615 0 50 CHAA Cc1ccc(OCc2nc3ccccc3[nH]2)cc1C 15669939 UMKDQBOTXZSEJU-UHFFFAOYSA-N 252.317 3.759 0 50 CHAA Fc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1 19608349 MQJWUWLVUZGILY-INIZCTEOSA-N 266.319 3.542 0 50 CHAA Cc1cc(Cl)cc(Cl)c1I 167065 MNSJEXGGZOEAPS-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA in-vitro CC[C@H](NC(=O)c1cccs1)c1ccc(C)cc1 6726259 CHQZSZLQYMZJSU-ZDUSSCGKSA-N 259.374 3.938 0 50 CHAA Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1Cc2ccccc2[C@H]1C 335937461 ZLCOPGXWSOZXME-BXUZGUMPSA-N 297.402 3.624 0 50 CHAA O=C(O)c1ccc(-c2ccc(/C=C/c3ccncn3)o2)cc1 1319648428 YUEWOBVSQHISTR-AATRIKPKSA-N 292.294 3.605 0 50 CHAA O=C(Nc1ccc(Cl)cc1)NC1CCCCC1 161793 HMLXMYNUQCOEDG-UHFFFAOYSA-N 252.745 3.794 0 50 CHAA CC(=O)N1N=C(c2ccccc2)OC12CCCCCCC2 208997 WTIALAKRXUVZKV-UHFFFAOYSA-N 286.375 3.668 0 50 CHAA Cc1ccccc1C(=O)NCCc1ccc(Cl)cc1 406727 BPTAGSMXHOCXQR-UHFFFAOYSA-N 273.763 3.621 0 50 CHAA Cc1ccc(OCC(=O)Oc2cccc(C)c2C)cc1 459058 ZPIGPNHVIAEDPQ-UHFFFAOYSA-N 270.328 3.596 0 50 CHAA Cc1cccc(CN2CCN(c3ccccc3C)CC2)c1 1227605 BAZMCRLCQYGKEN-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA CCCCN(C)C(=O)Nc1c(C)cccc1Cl 2171842 GSYGMEZHTZOJKX-UHFFFAOYSA-N 254.761 3.912 0 50 CHAA CC[C@H](C)NCCOCCOc1ccc(Cl)c(C)c1C 2823313 SSWTVYLFQUWTFI-LBPRGKRZSA-N 299.842 3.740 0 50 CHAA Cc1cc(C(=O)Nc2ccc(Cl)cc2Cl)no1 3937604 ULPKSWAQDCJLMN-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)c(C)c1 6726777 YKFAPUCOHRICAD-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CCOc1cc(CNC2CCCC2)cc(Cl)c1OC 8253649 RPDCBHFVSRCKJG-UHFFFAOYSA-N 283.799 3.780 0 50 CHAA CCN=c1[nH]nc(S[C@@H](C)c2cccc(C)c2)s1 463256965 HDQXIUAXXDKISW-JTQLQIEISA-N 279.434 3.554 0 50 CHAA Cc1nnc(C)c2c(C)n(-c3ccccc3)c(C)c12 4708386 RHLJIDRQGFKRDC-UHFFFAOYSA-N 251.333 3.654 0 50 CHAA Cc1cn(Cc2nc(-c3ccccc3C)oc2C)cn1 67804168 VEYJWFJEXJYZAQ-UHFFFAOYSA-N 267.332 3.512 0 50 CHAA CN(Cc1ccccc1)c1ccc(-c2ccc(F)cc2)nn1 20736244 NEGSZTIFYPWHSA-UHFFFAOYSA-N 293.345 3.919 0 50 CHAA CCCC1(CCC)NC(=S)N(c2ccc(C)c(C)c2)N1 93188 QXYVHWQVFHZKBK-UHFFFAOYSA-N 291.464 3.799 0 50 CHAA Oc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 215850099 CTURDIHVNKYQRR-UHFFFAOYSA-N 270.719 3.898 0 50 CHAA FCCCN1CCC[C@@H](CCc2ccccc2F)C1 72161923 RTTNUKRXSXZUOP-AWEZNQCLSA-N 267.363 3.830 0 50 CHAA CC[C@@H](C)CN1CCC[C@H](c2n[nH]cc2CC(C)C)C1 43041569 PDKBWNGWHZWMNM-CABCVRRESA-N 277.456 3.834 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)C2CCOCC2)cc1C 296267961 KBSHYIZSHMOZBE-ZDUSSCGKSA-N 278.417 3.780 0 50 CHAA C[C@@H](c1cccc(-c2ncccc2C(=O)O)c1)N1CCCC1 534631891 NKPSCWAMLKITPP-ZDUSSCGKSA-N 296.370 3.604 0 50 CHAA COc1nc2ccccc2cc1-c1cccc([C@H](C)O)c1 1940193541 QGKSJNPMNGTULY-LBPRGKRZSA-N 279.339 3.964 0 50 CHAA C=CC(=O)Nc1ccc(Oc2ccc(CCOC)cc2)cc1 1356520513 MKAZXEKIHFEAKU-UHFFFAOYSA-N 297.354 3.792 0 50 CHAA Cc1cccc(OCCCN(C)C(=O)[C@@H]2CC2(C)C)c1C 952971048 QRKGZWATRIJNKX-HNNXBMFYSA-N 289.419 3.577 0 50 CHAA Cc1nc[nH]c1CNCCCc1ccc(C(C)C)cc1 952971697 LABFCGRARDZDNP-UHFFFAOYSA-N 271.408 3.564 0 50 CHAA Fc1ccc2ncnc(NC[C@H]3Cc4ccccc43)c2c1 170591492 BULPYTZXTDPDHT-GFCCVEGCSA-N 279.318 3.521 0 50 CHAA Cc1ccc(CN(C)[C@@H](C)Cc2ccncc2)c(C)c1 170600997 CIJJOTBUZKHMPI-INIZCTEOSA-N 268.404 3.761 0 50 CHAA Cc1cc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)no1 474034 QXZKTKHUBSFQLG-JXMROGBWSA-N 284.359 3.932 0 50 CHAA Cc1ccccc1NC(=O)COc1cccc(Cl)c1 3516019 AJYMZIGXRWCVRG-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA CC1=C(C)C[C@@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@H]2C1 13563142 ZUVHCABXHXUNFQ-GJZGRUSLSA-N 283.371 3.539 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(F)(F)F 15777099 ATXCXBAHNZQECW-BBBLOLIVSA-N 252.276 3.553 0 50 CHAA O=C(NCc1ccccc1)N1CCC[C@H]1c1cccs1 15837631 ASJLUWUBEDKPHW-AWEZNQCLSA-N 286.400 3.795 0 50 CHAA COC(=O)CCCC(=O)c1ccc(Cc2ccccc2)cc1 3137352 YWOQZWRIAIXXEU-UHFFFAOYSA-N 296.366 3.803 0 50 CHAA CCC[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1 20821195 LVZKCDNWQMTKMV-INIZCTEOSA-N 269.344 3.663 0 50 CHAA COc1ccc(C[C@@H](C)Nc2cccc(F)c2)cc1 433368 WHCOKSZGDZLLSL-GFCCVEGCSA-N 259.324 3.877 0 50 CHAA O=CN[C@H](c1ccccc1)c1ccc(Cl)cc1Cl 437726 YHAIDEJRJWLUCE-CQSZACIVSA-N 280.154 3.829 0 50 CHAA O=Cc1cc(Cl)ccc1OCc1cccc(F)c1 2558302 IRZBCKWHYJXVGO-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA CCc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1 3908406 UCQATMAWCAUGQE-UHFFFAOYSA-N 282.299 3.749 0 50 CHAA Cc1cc(NC(=O)Nc2cccc(Cl)c2C)no1 6742393 BWXJMIOIQZLPIV-UHFFFAOYSA-N 265.700 3.589 0 50 CHAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCC(C)CC1 6743575 YFVIFNGBOBXENE-HNNXBMFYSA-N 295.810 3.756 0 50 CHAA C[C@@H](c1nc(Cc2ccccc2)no1)c1ccccc1F 109492750 WGWHYSUWLCQQER-GFCCVEGCSA-N 282.318 3.951 0 50 CHAA O=C(CC(=O)C(F)(F)F)c1ccc2ccccc2c1 100021167 WVVLURYIQCXPIV-UHFFFAOYSA-N 266.218 3.544 0 50 CHAA COC(=O)c1cccc(-c2ccc(Br)cc2)c1 20391166 UTOKFKAMZICCBU-UHFFFAOYSA-N 291.144 3.903 0 50 CHAA CCCOC1(c2noc(-c3cncs3)n2)CCCCC1 351246594 RQXRUJIBBOFIBT-UHFFFAOYSA-N 293.392 3.779 0 50 CHAA O=C(O)c1cc(F)ccc1-c1ccc(Cl)cc1 32003346 MSYSJYOGWZZOTO-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA c1nc(-c2noc([C@H]3C[C@H]3C3CCCCC3)n2)cs1 330321314 FWTOZTJVOFMDAF-QWRGUYRKSA-N 275.377 3.877 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1CCC1(O)CCCC1 72474623 MVINWGRTTXIMLE-HNNXBMFYSA-N 284.403 3.730 0 50 CHAA CCCCN(Cc1ccsc1)C(=O)NCc1ccoc1 426582883 UCABQJZCYGWYTR-UHFFFAOYSA-N 292.404 3.853 0 50 CHAA Cc1cc(-c2cncnc2)nc2ccc(Cl)cc12 426410410 CCYDDIRVCHPIHD-UHFFFAOYSA-N 255.708 3.654 0 50 CHAA CCC(=O)NCc1ccccc1-c1cccc(C(C)=O)c1F 96133365 JXXCTIJHOKCPEQ-UHFFFAOYSA-N 299.345 3.722 0 50 CHAA CC1CCN(CCOc2ccccc2Br)CC1 230555500 ICCYYDBLVFHSJF-UHFFFAOYSA-N 298.224 3.560 0 50 CHAA CCCCc1ccc(C(=O)N2CCC(C)CC2)cc1 16602599 MINHOYUYMRLPBM-UHFFFAOYSA-N 259.393 3.901 0 50 CHAA COc1ccccc1OCc1nc2cc(Cl)ccc2[nH]1 16903961 GKOZETYBSRVCED-UHFFFAOYSA-N 288.734 3.804 0 50 CHAA CC(C)(C)OC(=O)Cc1ncc(C(F)(F)F)cc1Cl 169805988 VLXLKKLZVHBAQE-UHFFFAOYSA-N 295.688 3.638 0 50 CHAA CSCc1nnc(SCSC[Si](C)(C)C)o1 1875274023 YKHQVEPETYSTQI-UHFFFAOYSA-N 294.543 3.593 0 50 CHAA CC(C)OCc1cccc(-c2ccc3c(c2)NC(=O)NC3)c1 1776005597 LBJZRYJCAJWNEA-UHFFFAOYSA-N 296.370 3.914 0 50 CHAA Cc1noc(C)c1CN[C@H](C)CC1CCCCC1 71278892 CKRINNAVOALMDM-LLVKDONJSA-N 250.386 3.740 0 50 CHAA Cc1ccc2ncnc(N[C@@H]3CCCC[C@@H]3C)c2c1 122904 OYPBDAPOKNRGEQ-GXTWGEPZSA-N 255.365 3.929 0 50 CHAA O=C(O)[C@@]1(c2ccccc2)CC[C@@H](Nc2ccccc2)C1 198162 HTLWNNFFJOTFAH-AEFFLSMTSA-N 281.355 3.674 0 50 CHAA CC(=O)Nc1ccc2c(c1)Cc1ccc(Cl)cc1-2 398687 NCQCSVZOTYOYGA-UHFFFAOYSA-N 257.720 3.870 0 50 CHAA CC(C)C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1 449790 MJIBDBUGKDNUDM-UHFFFAOYSA-N 280.799 3.925 0 50 CHAA COc1ccc(C(=O)CCc2ccccc2OC)cc1 2516446 JBDIZXRXBPHDMU-UHFFFAOYSA-N 270.328 3.519 0 50 CHAA COc1ccc([C@H](N)c2ccc(Br)cc2)cc1 2527486 GSXAISCLDOQZOQ-CQSZACIVSA-N 292.176 3.506 0 50 CHAA Cc1[nH]c2ccccc2c(=O)c1CC=C(Cl)Cl 8738510 JNLBPEFJUBUZMX-UHFFFAOYSA-N 268.143 3.698 0 50 CHAA biogenic CO[C@@H](Cn1ccnc1C1CCCC1)c1cccs1 71738569 BGANPSYTUNOXSU-ZDUSSCGKSA-N 276.405 3.990 0 50 CHAA Oc1ccc(-c2nncn2-c2cccc3ccccc23)cc1 67514650 RDTJLXMBLVNTTG-UHFFFAOYSA-N 287.322 3.793 0 50 CHAA CCOC(=O)CC(c1ccccc1)c1ccccc1 1594442 XZXRDSROKCWSHE-UHFFFAOYSA-N 254.329 3.772 0 50 CHAA CCCO[C@@H]1CCCN(C(=O)c2ccccc2CC)CC1 121072898 DPBMZNPPDGYEMK-MRXNPFEDSA-N 289.419 3.670 0 50 CHAA COc1ccc(-c2ccc3nc(N)sc3c2)c(OC)c1 32534809 LFBBDWVPRPYZLY-UHFFFAOYSA-N 286.356 3.563 0 50 CHAA Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 34051848 YQNWZWMKLDQSAC-UHFFFAOYSA-N 298.455 3.864 0 50 CHAA fda O=C1c2ccccc2/C(=C\Cl)N1c1ccccc1 71777870 WJMLAJRGJSNDFZ-GXDHUFHOSA-N 255.704 3.884 0 50 CHAA CC(=O)c1c(Cl)ccc(OC(F)F)c1Cl 263624686 SPJVTBWYEWPILL-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ccc(O)cc2)C1 260180738 ZIZVLALTVQIBTM-AWEZNQCLSA-N 291.391 3.582 0 50 CHAA CCN(CC)CCN(CC)CC1=CC[C@H]2C[C@H]1C2(C)C 584904315 OVMMTMSZLIDYRV-DLBZAZTESA-N 278.484 3.643 0 50 CHAA FC(F)(F)Oc1ccc(Br)c2cccnc12 38537182 WOLINLSINJUVKT-UHFFFAOYSA-N 292.054 3.896 0 50 CHAA in-vitro O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccncc1F 132210556 MBILYXGBVGCGJC-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA Cc1cccc(-c2cc(C(N)=O)c3cc(C)ccc3n2)c1 5048576 RRFUBLTWCIFPNK-UHFFFAOYSA-N 276.339 3.618 0 50 CHAA COc1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 15778936 ATSPMVQBNBDWRI-AWEZNQCLSA-N 277.364 3.767 0 50 CHAA c1ccc(CN2CCC3(CC2)CNc2ccccc23)cc1 6276833 OFCNNQTXJKPKSI-UHFFFAOYSA-N 278.399 3.646 0 50 CHAA in-vitro C=CC(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1 1262555706 FFKKYZUBHFPROR-UHFFFAOYSA-N 258.321 3.541 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)NCc1cccc(F)c1 20473387 NRULFNMVFVYFOB-ZDUSSCGKSA-N 273.351 3.642 0 50 CHAA Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 51178 PHVOFOVTEJCBMT-UHFFFAOYSA-N 259.312 3.965 0 50 CHAA CCOc1ccc(NC(=O)c2ccccc2C)cc1 101458 FOHJDOWRSTYKIE-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Cc1ccc(-c2ccc(OCC(=O)NC(C)(C)C)cc2)cc1 121319 FSTIQZXNQUEXPI-UHFFFAOYSA-N 297.398 3.956 0 50 CHAA COC(C)(C)c1cc(-c2cccc3ccccc23)nc(N)n1 275194 RVRHAIXFPIXMGW-UHFFFAOYSA-N 293.370 3.761 0 50 CHAA COc1ccc(CN2CCC[C@H](C)C2)cc1Br 278878 SOPHUYPTIQHZET-NSHDSACASA-N 298.224 3.690 0 50 CHAA CCC(=O)Nc1cc(Cl)c(Cl)cc1NC(=O)CC 401980 FWWLHEOMPPRTOA-UHFFFAOYSA-N 289.162 3.690 0 50 CHAA Cc1ccc(SCCC(=O)NC2CCCC2)cc1 470682 GUPZLAKHFFWVEO-UHFFFAOYSA-N 263.406 3.536 0 50 CHAA Cc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H]1CCCO1 610883 RUSITCCXIASVBN-ZWNOBZJWSA-N 298.839 3.502 0 50 CHAA CCn1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C)n1 1000948 AENCYQUZMRIQDG-UHFFFAOYSA-N 298.173 3.771 0 50 CHAA CCc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 2521051 BKRYADSEKODQFV-UHFFFAOYSA-N 297.354 3.663 0 50 CHAA biogenic,in-vitro C[C@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100557901 IKDCVTBVOYCVLT-MLGOLLRUSA-N 297.329 3.509 0 50 CHAA CC[C@H](C)N(C/C=C/c1ccco1)Cc1cccnc1 55252392 HTXCUIXOZBEWLR-PXTSUWAFSA-N 270.376 3.989 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(F)cc1C 3017445 UQVFLFWTKXJXCE-UHFFFAOYSA-N 257.308 3.949 0 50 CHAA CCOC(=O)C(C)(C)Oc1ccc(C(C)(C)C)cc1 1459477 OMVJVVHTXKINIP-UHFFFAOYSA-N 264.365 3.705 0 50 CHAA CCN(CC)CCOc1cc(C)c(Cl)c(C)c1 4989601 KYDHSOXTISNUBC-UHFFFAOYSA-N 255.789 3.677 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)Nc2cnccn2)cc1 6730486 AEDNDYCJWUOKSB-LLVKDONJSA-N 270.336 3.634 0 50 CHAA COc1cccc([C@H]2CCCCN2C(=O)CCSC)c1 77288099 ITVRHFCCBZWPSH-OAHLLOKOSA-N 293.432 3.502 0 50 CHAA CC(C)(C(=O)Nc1ccncc1F)c1cccc(Cl)c1 132432894 KSRVXAGXVXBANM-UHFFFAOYSA-N 292.741 3.790 0 50 CHAA CCc1ccc(CN[C@H]2CCCc3cnn(C(C)C)c32)cn1 606446283 MXWPVIMIOASQOL-KRWDZBQOSA-N 298.434 3.589 0 50 CHAA O=Cc1cc(-c2ccc(Br)cc2)cnc1Cl 43215010 ONLSOUWWZPSWCK-UHFFFAOYSA-N 296.551 3.977 0 50 CHAA COC(=O)c1ccc(-c2ccco2)cc1-c1ccco1 95218063 WWKOYSQLHUVEKP-UHFFFAOYSA-N 268.268 3.993 0 50 CHAA CCO[C@H](C)c1ccc(-c2ccc(NC3CC3)nn2)cc1 97155699 RZBOKLRVXODSHL-GFCCVEGCSA-N 283.375 3.815 0 50 CHAA Nc1ccc(C(F)(F)F)c(Br)c1Cl 263623939 LYZVOSQQBGBGIJ-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA C[C@H](CCN1CCC(c2ccn[nH]2)CC1)c1ccccc1 170607047 AXCCNXREHNWVMH-OAHLLOKOSA-N 283.419 3.783 0 50 CHAA CC[C@@H](Cc1ccccc1)c1nc(-c2nccc(C)n2)no1 579191107 SPMPADUTGCACCI-AWEZNQCLSA-N 294.358 3.571 0 50 CHAA CCn1cc(-c2ccc3sc(C)nc3c2)c(C)n1 1875249619 JZKYEPDZVFZQMT-UHFFFAOYSA-N 257.362 3.797 0 50 CHAA Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1 443351 QCTKTWYRIZBJBJ-JXMROGBWSA-N 255.292 3.786 0 50 CHAA Cc1csc(NC(=O)/C=C/c2cccc(Cl)c2)n1 475807 VYVXQSBMRHSETP-AATRIKPKSA-N 278.764 3.757 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(OC)c(C)c2)cc1 13945962 VNQQMUBMQAWCHL-UHFFFAOYSA-N 285.343 3.655 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccsc1 9544440 GKJCNLXJCJGLDQ-UHFFFAOYSA-N 267.737 3.662 0 50 CHAA COc1ccc(CN2CCC3(CCCC3)C2)cc1F 743863293 ARFBBPWSSLSKEG-UHFFFAOYSA-N 263.356 3.600 0 50 CHAA CCc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)cc1 486825 RBYGTNWSGUKNCN-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA CCCN(CCC)C(=O)CSc1ccc(C)cc1 620148 FTEQUFHTGSLUFN-UHFFFAOYSA-N 265.422 3.736 0 50 CHAA C[C@@H](NC(=O)c1csc2c1CCCC2)c1ccncc1 1056058 WPHIPDICDFTUHX-LLVKDONJSA-N 286.400 3.513 0 50 CHAA CC(C)(C)NCCCCOc1ccc(Cl)cc1 2901867 HQLZHXPOOOALLQ-UHFFFAOYSA-N 255.789 3.887 0 50 CHAA CCOc1ccccc1NC(=O)Cc1ccccc1Cl 3472513 HQYIBYGZLZPKCD-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 4843044 LXYLCDKHPLIGFA-UHFFFAOYSA-N 266.300 3.762 0 50 CHAA C1=CO[C@H](CN[C@H](Cc2ccccn2)c2ccccc2)CC1 225585819 HCSYVPMFZHCBQS-RBUKOAKNSA-N 294.398 3.648 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)NCc2cccs2)cc1 69536296 IQLLJYCTYDYTJD-GFCCVEGCSA-N 291.441 3.854 0 50 CHAA CCOc1ccc(-c2c[nH]c(-c3cccc(O)c3)n2)cc1 65504814 HNFSMELCFOQIAD-UHFFFAOYSA-N 280.327 3.848 0 50 CHAA CCc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)no1 20191984 KBKDKHPGLUHRGT-UHFFFAOYSA-N 284.237 3.508 0 50 CHAA Cc1ccc(CSc2ccccc2C(=O)O)cc1 170220 KHKYMBMPMKQXCP-UHFFFAOYSA-N 258.342 3.986 0 50 CHAA C[C@@H]1[C@H](OC(=O)c2cccnc2Cl)C[C@H]2C[C@H]1C2(C)C 252460811 IJHZKXKTULKZJV-XKAARJIMSA-N 293.794 3.963 0 50 CHAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 2784023 OAFGHYCNOPLOAQ-NEPJUHHUSA-N 281.281 3.852 0 50 CHAA CN1CC=C(c2c[nH]c3cc(Br)ccc23)CC1 71613946 ZJHSPAMSFOLWGE-UHFFFAOYSA-N 291.192 3.649 0 50 CHAA Cc1ccc([C@H](C)CCCS(=O)(=O)C(C)C)cc1 45070917 QWYFUNADODRLMT-CQSZACIVSA-N 268.422 3.702 0 50 CHAA O=C(O)c1ccc(-c2ccccc2Cl)c(F)c1 49840848 BOADDNMXVAXATO-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA CC1(C)CN(C(c2ccccc2)c2ccccc2)CC[C@H]1O 282498470 NDXIULBODGAQJJ-GOSISDBHSA-N 295.426 3.869 0 50 CHAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC=C(c2ccncc2)C1 285948774 WTVNVHXVAWJRMD-QILLFSRXSA-N 296.414 3.524 0 50 CHAA COC(=O)c1cc(OC)cc(-c2ccc(SC)cc2)c1 97757238 ZDOSMQFTFNNCGE-UHFFFAOYSA-N 288.368 3.871 0 50 CHAA Clc1ccc([C@@H]2CN(C3CCSCC3)CCO2)cc1 92901828 PDNZQFNCEUGBOG-HNNXBMFYSA-N 297.851 3.609 0 50 CHAA CCN(Cc1c(F)cccc1Cl)Cc1cncn1CC 252502788 USZZCFVTCFKXBA-UHFFFAOYSA-N 295.789 3.718 0 50 CHAA Cc1cnc(CN2CCCC[C@H]2CCc2ccccc2)[nH]1 628171816 NOLOTOGVFSKZTD-KRWDZBQOSA-N 283.419 3.705 0 50 CHAA FC(F)(F)c1cccc(-c2cn[nH]c2[C@H]2CCCNC2)c1 299761915 BNUCSKAHGXEFKV-NSHDSACASA-N 295.308 3.563 0 50 CHAA CC(C)[C@H]1CN(C(=O)c2ccoc2)C[C@@H](c2ccccc2)O1 1529191026 SAZFXTRVGHOGNN-SJORKVTESA-N 299.370 3.518 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)/C=C/c2ccco2)cc1 462114 LBDGEUGHKZDAPB-MDZDMXLPSA-N 298.342 3.526 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccccc1Cl 227220809 ANIHBXNOLWEZJC-CQDKDKBSSA-N 293.794 3.558 0 50 CHAA CCc1ccc(/C=C2/SC(=S)N=C2O)s1 5967845 MJUMMJJNEVJGQO-VMPITWQZSA-N 255.389 3.640 0 50 CHAA COc1cc2ccccc2c(Br)c1OC 12957222 XZZRGEPWNYCNGI-UHFFFAOYSA-N 267.122 3.620 0 50 CHAA CCCCN(C)Cc1cc(Br)ccc1OC 16662746 MJNWVWXRMTZFIJ-UHFFFAOYSA-N 286.213 3.690 0 50 CHAA CC(C)Sc1ccccc1C(=O)Nc1nccs1 17070343 AMWAUIILCGULHN-UHFFFAOYSA-N 278.402 3.896 0 50 CHAA c1cc(CN2CCCC[C@H]2c2nccs2)n2nccc2c1 1857695848 BCYVYCKISLSIPV-HNNXBMFYSA-N 298.415 3.518 0 50 CHAA O=C(O)c1cc(-c2ccco2)nc2c(Cl)cccc12 2521470 CCGVQHQIJOPNNV-UHFFFAOYSA-N 273.675 3.846 0 50 CHAA in-vitro C[C@@H](NC(=O)c1cc2ccccc2o1)c1ccccc1 133085 GGKIXKQBHDVPAG-GFCCVEGCSA-N 265.312 3.924 0 50 CHAA Cc1ccc(NC(=O)c2ccc(Br)o2)cc1C 143447 FWEWKVXLLQDTLO-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA O=C(Nc1ccc(F)cc1F)N1CCc2ccccc2C1 287225 UJKKYDRWBSCBDL-UHFFFAOYSA-N 288.297 3.555 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)Oc1cccnc1 396531 QYJHHHUDTVFMDY-UHFFFAOYSA-N 262.696 3.654 0 50 CHAA CCOc1ccccc1NC(=S)N1C[C@H](C)C[C@@H](C)C1 611916 JQVAZOXMFSCXTA-CHWSQXEVSA-N 292.448 3.760 0 50 CHAA CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc(F)c1 612721 OJDHMRKKGZRWRO-KRWDZBQOSA-N 296.345 3.913 0 50 CHAA O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 2528986 YZWGBLHLQLDTMZ-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA COc1ccc(C[C@H](C)N[C@@H]2CCCC[C@@H]2C)cc1OC 4021998 DBBKYSFKMHTXAC-OFQRWUPVSA-N 291.435 3.803 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 6742282 ATDDRQWQGULLGK-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C1CCCN1c1cccc(NCc2ccc(F)cc2)c1 20146365 ZUJRDVDVLOEAMJ-UHFFFAOYSA-N 284.334 3.565 0 50 CHAA COc1cccc(NC(=O)Cc2cccc(Cl)c2)c1 67786183 PUXPWJMPZCBJHN-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA O=C(Nc1c[nH]c2ccccc12)c1cnc2ccccc2c1 20862501 JPHLMUSADZVPGQ-UHFFFAOYSA-N 287.322 3.968 0 50 CHAA CC[C@@H](c1ccccc1)c1nc(-c2cccnc2)no1 311784 AOTXEHCTXXYAIZ-AWEZNQCLSA-N 265.316 3.674 0 50 CHAA CC[C@H]1CCCCN1C(=O)[C@H](CC)c1ccccc1 1469230 DLCSJRBAJANQRR-JKSUJKDBSA-N 259.393 3.971 0 50 CHAA O=C(Nc1ccccc1O)C1(c2ccccc2)CCCC1 2512636 AZDJOFYUVIIQQD-UHFFFAOYSA-N 281.355 3.843 0 50 CHAA Cc1cc(C)c2c(n1)nn1c(-c3ccc(F)cc3)ccnc21 2788145 OHZVQEXXSVNFCX-UHFFFAOYSA-N 292.317 3.700 0 50 CHAA Cc1ccc(CN2CCCC[C@H]2c2ccccn2)o1 72167476 RLDRDPLBQAZELB-INIZCTEOSA-N 256.349 3.710 0 50 CHAA C[C@H](Cc1ccccc1)N1C(=O)CC2=C1CCCC2 44125938 WGXDOAIKYXYMQM-CYBMUJFWSA-N 255.361 3.678 0 50 CHAA CC(=O)c1cc(CN(Cc2nccs2)C2CC2)cs1 240662376 PKMBRXMHOHEIAG-UHFFFAOYSA-N 292.429 3.572 0 50 CHAA CCN(C(=O)Nc1cc2c(cc1C)OCO2)C1CCCC1 183762310 NWRVCVFOVYUBQX-UHFFFAOYSA-N 290.363 3.520 0 50 CHAA Fc1cc(OC(F)F)ccc1/C=C/Br 685964499 KATNVPRNEBSILU-ONEGZZNKSA-N 267.044 3.793 0 50 CHAA C[C@@H]1CCCC[C@@H]1OCC(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C 170633065 GOQOGUJRLNXIPV-MTSZKFMLSA-N 293.451 3.761 0 50 CHAA O=C(Nc1ccc2[nH]ccc2c1)C1(C(F)F)CCCC1 585085468 XMDVPWKYWXXWMI-UHFFFAOYSA-N 278.302 3.932 0 50 CHAA Fc1cc(-c2ccc3nc[nH]c3c2)c2ncccc2c1 1241696799 KZTQXOXFULIUBX-UHFFFAOYSA-N 263.275 3.917 0 50 CHAA Cc1cc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)no1 474441 DRPGUDBOSBSLBA-HWKANZROSA-N 297.141 3.942 0 50 CHAA O=C(C1CCC1)N1CCC[C@@H](CCc2ccccc2F)C1 15072443 VEIFYKYAIDPKNR-AWEZNQCLSA-N 289.394 3.797 0 50 CHAA COc1cccc(CCNCc2ccc(SC)cc2)c1 19642867 UYJBCYICVJDYJD-UHFFFAOYSA-N 287.428 3.749 0 50 CHAA CN(Cc1ccc(F)c(Cl)c1)Cc1ccccn1 350363308 XSHOTMHWMMQLEH-UHFFFAOYSA-N 264.731 3.506 0 50 CHAA Clc1cccc2ccc(=NCC[C@H]3CCCOC3)[nH]c12 534652048 QWRPWMYWTFZKFJ-GFCCVEGCSA-N 290.794 3.539 0 50 CHAA O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1 140476 WYHXPCSFVQWRDU-UHFFFAOYSA-N 299.717 3.642 0 50 CHAA CCc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 124062 GUKWYSZPKAYUPV-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA COc1ccc(SCCc2ccc(C)nc2)cc1 185229 OEVLWBMBHHLTNK-UHFFFAOYSA-N 259.374 3.733 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)cc1 236290 XOTNYOJIVJPGHS-QWRGUYRKSA-N 251.757 3.743 0 50 CHAA O=C(NCc1ccc(Cl)cc1)Nc1cccc(F)c1 399828 BUUDGRIAESJBCB-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA CCC[C@@H]1[C@H](CC)C[C@H](CC)[C@H](O)[C@@]1(CC)CO 1319174 IYPYZCBRSAZZKB-LEOABGAYSA-N 256.430 3.608 0 50 CHAA CCCc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 1515564 JBVGPRHHWRYFMH-UHFFFAOYSA-N 274.751 3.940 0 50 CHAA Fc1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1 2444069 GKBYKDDAIRVYBF-UHFFFAOYSA-N 296.330 3.659 0 50 CHAA COc1ccccc1OCC(=O)c1ccc(Cl)cc1 4593162 OTWMCOQRAHTPDZ-UHFFFAOYSA-N 276.719 3.610 0 50 CHAA CCCc1cc(-c2n[nH]c(=S)n2CC)cs1 6139007 NZPARKRYTNNNCS-UHFFFAOYSA-N 253.396 3.642 0 50 CHAA CCOc1ccccc1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101710302 MQGJHHCSHAIAKK-YXWQFLTLSA-N 287.403 3.640 0 50 CHAA O=C(Nc1nc2ccccc2s1)[C@@H]1C[C@H]2CC[C@H]1C2 101079564 XFJCAJSVGYJLDR-GARJFASQSA-N 272.373 3.671 0 50 CHAA O=C(O)Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1 38236305 CENVAKJTZAEGHS-UHFFFAOYSA-N 280.245 4.000 0 50 CHAA C[C@@H](c1cccnc1)N(C)Cc1coc(-c2ccccc2)n1 127753750 GTDWRBQYQCARBH-AWEZNQCLSA-N 293.370 3.930 0 50 CHAA O=C(Nc1ccnc2ccc(F)cc12)c1cccc(F)c1 32608236 LKGXXXMUHPFRQQ-UHFFFAOYSA-N 284.265 3.765 0 50 CHAA O=C(O)CCN1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 172074269 IYRGAFDLTDZJAZ-GFCCVEGCSA-N 288.174 3.605 0 50 CHAA Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)[C@H]1CC1(C)C 334330596 OPTPYAYKHAVKGA-KGLIPLIRSA-N 289.423 3.516 0 50 CHAA CC(C)Nc1ccc(-c2ccc([C@@H](C)N(C)C)cc2)nn1 97759281 YYIGLTOVJLEUCV-CYBMUJFWSA-N 284.407 3.587 0 50 CHAA COC(=O)Cc1ccc(-c2cc(C)cc(C)c2)cc1 97757269 FHEQPCFISYYFDH-UHFFFAOYSA-N 254.329 3.686 0 50 CHAA Nc1cc(OC(F)(F)F)c(Cl)cc1Br 263624910 VCKNHEYSNXZIHT-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA COc1ccc2[nH]c(CN[C@H](C)CC(F)(F)F)cc2c1 824758450 DWSRTCCVNMOPTM-SECBINFHSA-N 286.297 3.607 0 50 CHAA Fc1cc2c(cc1Br)nnn2C1CCCCC1 85477131 ROCPFPQTDWQLEE-UHFFFAOYSA-N 298.159 3.838 0 50 CHAA in-vitro Cc1cc(C)nc(NC(=S)Nc2cc(C)cc(C)n2)c1 15782202 TUSGAVLPBKOHCA-UHFFFAOYSA-N 286.404 3.519 0 50 CHAA Cc1cc(CN(C)[C@H](C)c2ncc(-c3ccccc3)o2)no1 152151211 JNDVUCLMGJBHAY-CYBMUJFWSA-N 297.358 3.831 0 50 CHAA CN(Cc1ccc(C(=O)O)cc1)C1CCC(C)(C)CC1 86725014 NWDBLEXPLQKLJV-UHFFFAOYSA-N 275.392 3.785 0 50 CHAA Clc1ccc(C2=NN3COc4ccccc4[C@@H]3C2)cc1 115023 OQRQOBGYMRSPGX-HNNXBMFYSA-N 284.746 3.841 0 50 CHAA CCCCNCCCCOc1cccc(Cl)c1 2902507 NFHXQKXHVBEILY-UHFFFAOYSA-N 255.789 3.889 0 50 CHAA CCc1cccc(OCCCCN2CCCCC2)c1 3001018 FFGFBFXQGVHHDH-UHFFFAOYSA-N 261.409 3.894 0 50 CHAA O=C(Nc1ccc(Cl)cc1)[C@H]1OCCc2ccccc21 4840201 IAZWANKMUPMDON-HNNXBMFYSA-N 287.746 3.593 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc(C)cc1C 6742657 AIVXSGPYKDKSKE-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA O=C(O)c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1 111786994 IKLHKGMYGLBRHH-UHFFFAOYSA-N 299.717 3.725 0 50 CHAA CC(=O)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1 65371603 CGHFITXDMFFSJR-ZDUSSCGKSA-N 299.336 3.897 0 50 CHAA C[C@H](c1ccccc1)N(C)Cc1nc(-c2ccoc2)no1 170938792 STQNFTWFPLTBAJ-GFCCVEGCSA-N 283.331 3.523 0 50 CHAA CC(C)[C@@H](c1ccccc1)c1nc(-c2ccccn2)no1 122223090 XMWNUQZOZBMRMK-HNNXBMFYSA-N 279.343 3.920 0 50 CHAA CCOC(=O)C1(Oc2ccc(Cl)cc2)CCCCC1 71772091 YOCHPPRVYJWHEF-UHFFFAOYSA-N 282.767 3.985 0 50 CHAA Cc1ccc(C)c(Cc2nn3c(C(C)C)nnc3s2)c1 71759507 AFMJFHLBERDBFD-UHFFFAOYSA-N 286.404 3.517 0 50 CHAA O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 239386643 PVCPOUAXDFRYDJ-XXINRUCKSA-N 261.752 3.571 0 50 CHAA CCCCN1C(=O)C(C)=C(C)[C@@H]1N[C@@H]1CCC[C@H](C)[C@H]1C 239046643 FVGXVARSBZSODC-NSNWQYSKSA-N 292.467 3.706 0 50 CHAA Clc1ccc2c(c1)OCCC[C@@H]2NCc1cscn1 182693274 PRHMGYIIOQVZFP-ZDUSSCGKSA-N 294.807 3.800 0 50 CHAA Cc1ccc(CCC(=O)[C@@H]2Cc3ccc(C)cc3C2=O)cc1 257173697 VGHPUJPQLJPBEL-SFHVURJKSA-N 292.378 3.860 0 50 CHAA COc1cccc(CNc2ncnc3ccc(C)cc23)c1 170638203 GOCLTFGCOAKDKC-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA CC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccsc1 170618136 RYAQZYYKJIGMKP-ZDUSSCGKSA-N 276.386 3.507 0 50 CHAA CC(C)(C)C[C@@H](N=c1cc[nH]cc1F)c1cccnc1 1529168829 NBCUSURROPPKNC-OAHLLOKOSA-N 273.355 3.627 0 50 CHAA C[C@H]1CCCCN1C(=O)C12CC3CC(CC(C3)C1)C2 5103048 BHAMTYPRJYBKRD-ORVZXPRGSA-N 261.409 3.604 0 50 CHAA C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccncc1 12383948 IXONXQONFJECES-IWUURBKTSA-N 298.430 3.865 0 50 CHAA CCc1sc(NC(=O)C2CC2)nc1-c1ccccc1 16605240 ZHTVRVJIIREKKG-UHFFFAOYSA-N 272.373 3.721 0 50 CHAA Cc1c(Br)cc(Cl)c(N)c1Cl 15021299 YMEGPUJTODAJBS-UHFFFAOYSA-N 254.942 3.647 0 50 CHAA in-vitro C=CC(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1 1875367378 XIWAFNWPSIVUEB-UHFFFAOYSA-N 295.357 3.508 0 50 CHAA CC1(C)[C@@H](C(=O)N2CCCCC2)[C@@H]1C=C(Cl)Cl 41077 ZJWDOFFPWVGJRL-GXSJLCMTSA-N 276.207 3.590 0 50 CHAA CSc1nc(SC)c2c3c(oc2n1)COC(C)(C)C3 197413 WEIHGMCDJZBVQX-UHFFFAOYSA-N 296.417 3.518 0 50 CHAA Cc1c(N)c(Br)cc(Br)c1Cl 4290655 VQHAPKHGUQHSCL-UHFFFAOYSA-N 299.393 3.756 0 50 CHAA COc1ccc(CCCC(=O)Nc2ccccc2F)cc1 366330 HDCSKBGEAHFXTH-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA CCCc1ncc([C@@H](O)c2ccc(C(C)C)cc2)n1C 373000 PQHNLRVFNADHNG-KRWDZBQOSA-N 272.392 3.578 0 50 CHAA Cc1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1 802322 RRJLRMAQHMFYPK-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA c1ccc(-c2ccccc2OCCN2CCCC2)cc1 4845357 ILBOKJSDNPPQBF-UHFFFAOYSA-N 267.372 3.828 0 50 CHAA CC(C)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 9231677 PXOFEXBHPHLDPI-UHFFFAOYSA-N 297.358 3.925 0 50 CHAA Cc1ccccc1-c1nnc(NCc2ccccc2F)o1 225430119 NOLJZCBPPFITLV-UHFFFAOYSA-N 283.306 3.796 0 50 CHAA CC(C)c1csc(C(=O)N(C(C)C)C(C)C)n1 112595335 LEARZFDJLDNIAS-UHFFFAOYSA-N 254.399 3.526 0 50 CHAA CCOc1ncccc1-c1ccc(-c2nnc(C)o2)cc1 67856739 LXVYMCLPEDAIPS-UHFFFAOYSA-N 281.315 3.506 0 50 CHAA Clc1ccc(OCCNCCc2ccccc2)cc1 2825352 IHDIKQRKAVOCBM-UHFFFAOYSA-N 275.779 3.551 0 50 CHAA CC/C=C/CC(=O)N(C)[C@H](C)c1nc(C)sc1C 219433439 PBMPQLKEMFSSMV-QROSGCPLSA-N 266.410 3.636 0 50 CHAA CC1(C)C[C@H]1C(=O)NCCCSCc1ccc(F)cc1 97681898 GUYBDWDBDWINRT-AWEZNQCLSA-N 295.423 3.611 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ccc(C(=O)N(C)C)cn2)cc1 97679844 IDCBOANDZGLXAL-ZDUSSCGKSA-N 298.386 3.548 0 50 CHAA CCOc1ncccc1-c1cccc2cccnc12 96167194 RNKGTPIBAQSMIT-UHFFFAOYSA-N 250.301 3.696 0 50 CHAA CC(C)c1nc(CN2CCCN(c3ccccc3)CC2)co1 670450962 JPVSWPFGZFVQDW-UHFFFAOYSA-N 299.418 3.510 0 50 CHAA CCCN(CCc1ccccc1)Cc1cc(C(C)=O)cn1C 952979916 BCSUBOIYGBGMDJ-UHFFFAOYSA-N 298.430 3.682 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)N2CCC(F)(F)CC2)cc1 952982167 VQSZNHFXKMSNSQ-GFCCVEGCSA-N 299.386 3.733 0 50 CHAA CC[C@@H](NC(=O)c1ccc(C)cc1)c1ccccc1 370700 JJNFTHVYLXRUHX-MRXNPFEDSA-N 253.345 3.876 0 50 CHAA COc1ccc(/C=C/C(=O)NC2CCCCCCC2)cc1 473271 QQZOOSKYPVLNEJ-SDNWHVSQSA-N 287.403 3.938 0 50 CHAA CCOc1ccc(-c2n[nH]cc2-c2ccccc2)c(O)c1 13126706 TZIHFGCOZNRIDL-UHFFFAOYSA-N 280.327 3.848 0 50 CHAA CCn1c(/C=C\c2cccc(C)c2)nc2ccccc2c1=O 4725068 MVVYMOGQFLCRQA-QXMHVHEDSA-N 290.366 3.895 0 50 CHAA CC(C)c1cc(C(=O)Nc2cc3ccccc3cn2)no1 1875241437 RWODQONAQGVEAP-UHFFFAOYSA-N 281.315 3.599 0 50 CHAA Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2O)cc1 215849842 GSNLHEVYLRJRPQ-UHFFFAOYSA-N 264.328 3.862 0 50 CHAA in-vitro Cc1noc(C)c1Cc1nc(-c2ccccc2Cl)no1 113732566 MMJZIFPOWCNCEW-UHFFFAOYSA-N 289.722 3.586 0 50 CHAA Oc1ncccc1-c1noc([C@@H]2C[C@@H]2C2CCCCC2)n1 874435244 OXARPYFNCJBBGD-CHWSQXEVSA-N 285.347 3.521 0 50 CHAA Cc1occc1-c1nnc(S[C@H](C)C[C@H]2CCOC2)o1 1775990905 IAOPRGAAKDAIKX-MWLCHTKSSA-N 294.376 3.545 0 50 CHAA Cc1ccc(N2CC(=O)SC23CCCCC3)cc1 60412 KMCXMFFVFPOBNC-UHFFFAOYSA-N 261.390 3.735 0 50 CHAA C[C@@H](C(=O)OC[C@H](C)C1CCC1)c1cccs1 2325875685 ZPSAYPRAMHCYJU-WDEREUQCSA-N 252.379 3.831 0 50 CHAA C[C@@H](Nc1ccnc(C2CC2)n1)[C@H]1C[C@H]2CC[C@H]1C2 225421498 TYYGFLRRCFVHPM-UVLXDEKHSA-N 257.381 3.591 0 50 CHAA CCOC(=O)c1c(Cl)nc2ccccc2c1Cl 40529 ULBLITMQCMVRMY-UHFFFAOYSA-N 270.115 3.718 0 50 CHAA Cc1c(C(=O)Cc2ccccc2)n(C)c2ccccc12 103327 OQPHBCURCPWQFV-UHFFFAOYSA-N 263.340 3.912 0 50 CHAA O=C(c1ccccc1F)N1CCC[C@H](c2ccccc2)C1 177751 SEONMRTYCREPFJ-HNNXBMFYSA-N 283.346 3.846 0 50 CHAA CCc1cccc(C)c1NC(=O)Cc1ccccc1 210493 PLAWPLYVGWIPPN-UHFFFAOYSA-N 253.345 3.739 0 50 CHAA CCC[C@H](C)C(=O)Nc1nnc(CC(C)(C)C)s1 249742 PDZIADOWCKTVOD-VIFPVBQESA-N 269.414 3.501 0 50 CHAA Fc1cccc(-c2nnc3ccc(C(F)(F)F)cn23)c1 381084 FNEQADZNNRVEHM-UHFFFAOYSA-N 281.212 3.554 0 50 CHAA CCCn1c(S)nnc1-c1csc2c1CCCC2 2569145 FFCMYJPSZSUBOO-UHFFFAOYSA-N 279.434 3.584 0 50 CHAA O=C(c1cc(-c2ccco2)on1)N1CCCc2ccccc21 3908379 RPLBAMPAAKJZSC-UHFFFAOYSA-N 294.310 3.528 0 50 CHAA Cc1noc(C)c1C(=O)N[C@H]1CCCC[C@H]1C(C)(C)C 6698668 WDTUBYVTOTWKOA-OLZOCXBDSA-N 278.396 3.626 0 50 CHAA COc1ccccc1CNC(=O)Nc1ccc(C)cc1C 6741521 MZNYTGVHNARVJE-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA CC(C)CC(=O)Nc1nc2cc(Cl)ccc2s1 9065423 JHJVXJJFMIBHEL-UHFFFAOYSA-N 268.769 3.934 0 50 CHAA Cc1ncccc1C(=O)N1CC[C@@H](c2ccccc2)C[C@@H]1C 342280661 FWJRZNNUHONOHX-WMLDXEAASA-N 294.398 3.798 0 50 CHAA Cc1ccc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)s1 101901387 RFNRIMXQDDDNGY-CYDGBPFRSA-N 263.406 3.611 0 50 CHAA Cc1ccc2[nH]cc(CN3CC[C@@]4(O)CCCC[C@H]4C3)c2c1 67803771 JUBPIEQDMZZQOF-LPHOPBHVSA-N 298.430 3.603 0 50 CHAA C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O 393154 PDRGHUMCVRDZLQ-WMZOPIPTSA-N 266.340 3.944 0 50 CHAA biogenic,in-vivo Cc1coc(-c2cccc(N[C@@H]3C[C@H](C)N(C)C[C@H]3C)c2)n1 253370216 NWIFTSMLJPWXKM-HACGYAERSA-N 299.418 3.791 0 50 CHAA CN(Cc1ccc2cc(O)ccc2c1)C1CCSCC1 215495640 NDVKSTMABDBMNC-UHFFFAOYSA-N 287.428 3.873 0 50 CHAA c1ccc(-c2nnc(CN3CCCC4(CCC4)C3)s2)cc1 373443399 OPTHALXZBAHENC-UHFFFAOYSA-N 299.443 3.971 0 50 CHAA O=C(c1ccccc1)c1nnsc1Nc1ccccc1 71772073 ULLYZANICXIZJZ-UHFFFAOYSA-N 281.340 3.513 0 50 CHAA C[C@@H](Cc1ccccc1)N1C(=O)CC2=C1CCCC2 44125934 WGXDOAIKYXYMQM-ZDUSSCGKSA-N 255.361 3.678 0 50 CHAA CSC[C@@H]1CCCN(c2nc(C)nc3ccsc23)C1 91780924 XPQOOHUSPRPVIC-LLVKDONJSA-N 293.461 3.579 0 50 CHAA CC(C)(C)OC(=O)n1cc(Br)c2ccncc21 95743217 GYYPHTDECKDRTB-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA Cc1ccc([C@H](C)NC(=O)NC2(C)CCC2)c(C)c1 534675407 NWJNWGMPHMZHPI-ZDUSSCGKSA-N 260.381 3.606 0 50 CHAA CC(C)=CCC/C(C)=C/CN1CCc2nc(C)[nH]c2C1 820389844 JTXBZZOGVZLZCS-RIYZIHGNSA-N 273.424 3.769 0 50 CHAA COc1cccc(-c2ccc([C@H](C)N)c(F)c2)c1OC 665199236 ZZLVSVKVYLJWIV-JTQLQIEISA-N 275.323 3.530 0 50 CHAA CC(C)(C)c1cc(Br)cc(-n2ccnc2)c1 1875251718 OYKQNEPSFWEICJ-UHFFFAOYSA-N 279.181 3.932 0 50 CHAA CS[C@@H]1CC[C@H](N[C@H]2CCCc3nc(C)sc32)C1 685939700 ZORGCWCTMYEGRR-LOWVWBTDSA-N 282.478 3.703 0 50 CHAA CCn1cc(Cl)cc1C(=O)N1CC[C@H](C2CCCC2)C1 1461046131 WZJBULUIRSJJNN-ZDUSSCGKSA-N 294.826 3.814 0 50 CHAA Fc1cc(Br)cc(F)c1OCC(F)(F)F 74934307 PKBORPYIKXALHI-UHFFFAOYSA-N 291.013 3.668 0 50 CHAA in-vitro O=C(c1cnco1)N1Cc2ccccc2-c2ccccc21 677519046 QRWBMGHENYPJQD-UHFFFAOYSA-N 276.295 3.502 0 50 CHAA CC(C)c1ccc2c(c1)[C@@H](NC(=O)N1CCCC1)CC2 187126648 NWFXNNQDDPCNMT-INIZCTEOSA-N 272.392 3.603 0 50 CHAA FC(F)(F)CCc1cccc(NCc2cocn2)c1 192323865 SHSMCXKAHRLBLR-UHFFFAOYSA-N 270.254 3.782 0 50 CHAA c1ccc(C[C@@H]2Cc3nnc(C4CCCCC4)n3C2)cc1 1800411978 RXQCITRAKJRPLY-OAHLLOKOSA-N 281.403 3.741 0 50 CHAA CC(C)c1ccc(CN2CCC[C@@]3(CCC[C@H]3O)C2)cc1 1704301237 QHEWKGRDFSGENX-MOPGFXCFSA-N 287.447 3.937 0 50 CHAA CC(C)C(NC(=O)c1ccc(Cl)cc1)C(C)C 453031 KNVUUPBPTITXRB-UHFFFAOYSA-N 253.773 3.750 0 50 CHAA Cc1ccc([C@](O)(CCN2CCCC2)c2ccccc2)cc1 2171721 DOSVXKGIEYUDKJ-FQEVSTJZSA-N 295.426 3.717 0 50 CHAA Cc1ccccc1[C@@H](CC(=O)N1CCCO1)c1ccccc1 12438351 UBNPSJXVPHCNMI-SFHVURJKSA-N 295.382 3.681 0 50 CHAA CCCc1ccc(C(=O)Nc2ncc(C)s2)cc1 13329566 TTZADUPRKUJETB-UHFFFAOYSA-N 260.362 3.656 0 50 CHAA O=C(C[C@@H](c1ccccc1)c1ccccc1F)N1CCCC1 15063973 YSOHSLNOMWDQOE-KRWDZBQOSA-N 297.373 3.970 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc(F)c(F)c1 6741816 RXLYSKWBMDFPJL-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA CC(=O)c1c(N2CCCC2)nc(-c2ccccc2)[nH]c1=S 5685885 ZLELLENQJOISGK-UHFFFAOYSA-N 299.399 3.609 0 50 CHAA CCOC(=O)c1[nH]c(C)c(C(=O)CCc2ccccc2)c1C 34205 DIAXWMTZFCCGDC-UHFFFAOYSA-N 299.370 3.624 0 50 CHAA Cc1n[nH]c(C)c1NC(=O)c1ccc(Cl)cc1Cl 106886 JASMICKDGWPKRI-UHFFFAOYSA-N 284.146 3.586 0 50 CHAA CCn1c(NC(=O)C2CCCCC2)nc2ccccc21 302406 BECFASHDCFROAT-UHFFFAOYSA-N 271.364 3.575 0 50 CHAA COC(=O)c1c(-n2c(C)ccc2C)sc2c1CCCC2 449599 QMMDXMDOMXKUGZ-UHFFFAOYSA-N 289.400 3.821 0 50 CHAA C[C@H](CCCC(C)(C)O)N[C@H](C)CCc1ccccc1 2499334 UXDWWQJZZSFTDA-HZPDHXFCSA-N 277.452 3.927 0 50 CHAA CCCCOc1cc2c(C)cc(=O)oc2cc1Cl 2988483 AKZYFZYEOIMVAC-UHFFFAOYSA-N 266.724 3.934 0 50 CHAA O=C(O)c1ccc2[nH]c(-c3sccc3Cl)nc2c1 4243007 IDCAWLUVNIVRIO-UHFFFAOYSA-N 278.720 3.643 0 50 CHAA c1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1 6096674 JQTXWEHBUDESJC-UHFFFAOYSA-N 281.399 3.752 0 50 CHAA in-vitro CCCCn1c(S)nnc1COc1ccc(Cl)cc1 6778840 AEROGEQLUCLNFJ-UHFFFAOYSA-N 297.811 3.599 0 50 CHAA O=C(O)c1ccccc1Oc1ccc(Br)cc1 20080721 AVDBULDTEXDPOR-UHFFFAOYSA-N 293.116 3.940 0 50 CHAA O=C(O)CCCCCCCC(=O)OCc1ccccc1 196252409 QPWQULRGCDDIBG-UHFFFAOYSA-N 278.348 3.545 0 50 CHAA CCCc1cncnc1-c1ccc(OC)c2ncccc12 426621733 NUBXXWNVAPOBJQ-UHFFFAOYSA-N 279.343 3.653 0 50 CHAA Fc1ccccc1-c1cc(Br)ccn1 231430316 FSHPPJLWNICFJN-UHFFFAOYSA-N 252.086 3.650 0 50 CHAA CCOC(=O)Cc1cc(Cl)c(OC(F)F)c(Cl)c1 263624013 MPINOVGTNIIKKN-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC2(C)C)c(Cl)c1 952964927 PAYFUMFTAURSTQ-GFCCVEGCSA-N 295.810 3.532 0 50 CHAA c1ccc2c(c1)ncn2CCOc1ccc2c(c1)CCC2 527786 OERFBJBJQWRHQD-UHFFFAOYSA-N 278.355 3.604 0 50 CHAA C[C@H]1CCC[C@@H](C(=O)Nc2nc(C3CC3)cs2)C1 150785095 MNTBKMFSKWIGJZ-GXSJLCMTSA-N 264.394 3.785 0 50 CHAA CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)OC(=O)C[C@H]21 3108478 IMKJGXCIJJXALX-AVRGHOLYSA-N 250.382 3.935 0 50 CHAA in-man Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)o1 442512 BZRARKVVACBBIX-UHFFFAOYSA-N 269.222 3.859 0 50 CHAA Cc1cccc(NC(=O)COc2ccc3ccccc3c2)n1 443231 ZQARAGORDHFEMM-UHFFFAOYSA-N 292.338 3.561 0 50 CHAA O=C(CSc1cccc(Cl)c1)Nc1nccs1 5013829 READEOVOZFCMMW-UHFFFAOYSA-N 284.793 3.527 0 50 CHAA OCc1ccc(CN2CCC[C@H](CCc3ccccc3)C2)o1 11874839 XYWIVKCJZUMXCS-QGZVFWFLSA-N 299.414 3.617 0 50 CHAA CCCc1cc(C(=O)NCCc2ccccc2)cs1 13327813 AHNFGRPEARRDCI-UHFFFAOYSA-N 273.401 3.673 0 50 CHAA c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1 4162462 RZHOYJOWHFGCJD-UHFFFAOYSA-N 281.359 3.599 0 50 CHAA O=C1c2ccccc2-n2ccc3c4ccccc4nc-3c21 200645074 WYQIPCUPNMRAKP-UHFFFAOYSA-N 270.291 3.675 0 50 CHAA in-vitro Cc1ccc(C)c(NC(=O)Cc2ccc(F)cc2)c1 5268435 ORSIMGCJTLYLEP-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2OC)cc1Cl 4841679 IEYOACRTPXUYBV-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA Oc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1 6667492 NOOGIUGNQLBQTH-UHFFFAOYSA-N 283.346 3.821 0 50 CHAA CC(=O)Nc1cccc(NC(=O)Nc2ccc(C)cc2)c1 6700006 IXPNUCSNZVDBCA-UHFFFAOYSA-N 283.331 3.597 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(OC)cc2C)cc1 6726517 YGHXXLKQBSGSCW-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2N 1857524866 SXFQJBRXNODJBV-RUOITVIXSA-N 289.463 3.637 0 50 CHAA NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 2513165 DUHMLJKTANYHCZ-UHFFFAOYSA-N 267.250 3.956 0 50 CHAA in-vitro Oc1cccc(CN[C@H]2CCC[C@H]2c2ccccc2)c1F 1875318143 NMUDMYNDWVTKQI-HOTGVXAUSA-N 285.362 3.957 0 50 CHAA Cc1occc1-c1nnc(SC[C@H]2CC23CC3)o1 2325764963 FJBJXFDLBJCDBG-SECBINFHSA-N 262.334 3.530 0 50 CHAA CC1(C)[C@H]2CC[C@@]13CCN(c1nc4ccccc4[nH]1)[C@@H]3C2 2325828600 MCULEGYEONWVRG-PNPHSEOMSA-N 281.403 3.968 0 50 CHAA CCN(CC)C(=O)C(c1ccccc1)c1ccccc1 61523 HWTBZEFDSLIUOU-UHFFFAOYSA-N 267.372 3.687 0 50 CHAA O=C(NCc1ccccc1)c1ccc(Cl)c(Cl)c1 128759 WNRUZDLCZDWZTD-UHFFFAOYSA-N 280.154 3.923 0 50 CHAA COc1cc(NC(=O)c2cccs2)c(OC)cc1Cl 200959 SYWMFTWRTWGNNK-UHFFFAOYSA-N 297.763 3.671 0 50 CHAA Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1 326925 FRRXTDGETSNRAZ-UHFFFAOYSA-N 283.762 3.834 0 50 CHAA COc1ccc(C=O)cc1COc1cccc(C)c1C 349893 CALSRGSBJONIAK-UHFFFAOYSA-N 270.328 3.704 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)c1ccccc1C 1056911 DSFUZKLHFLMNDS-MRXNPFEDSA-N 267.372 3.746 0 50 CHAA CCCCN(Cc1ccccc1)C1CCN(CC)CC1 2499259 MNPWDROLZBPKSB-UHFFFAOYSA-N 274.452 3.773 0 50 CHAA O=C(NC=C(Cl)Cl)c1cc(Cl)cc(Cl)c1 3129831 JHAPHIGFTVNCEC-UHFFFAOYSA-N 284.957 4.000 0 50 CHAA O=C(Cn1cnc2ccccc21)c1ccc(Cl)cc1 4385693 JSFVJYUMLBGVLC-UHFFFAOYSA-N 270.719 3.573 0 50 CHAA CCOc1ccc(CNCc2ccc(C)cc2)cc1OC 6697141 SMDLDFXTXZOCOF-UHFFFAOYSA-N 285.387 3.692 0 50 CHAA CC[C@@H](C)Oc1cccc(NC(=O)c2ccco2)c1 9269940 LRCJVWPPZCUVEQ-LLVKDONJSA-N 259.305 3.709 0 50 CHAA O=C1C[C@@H](c2cccs2)Sc2nc3ccccc3n21 167014 YPNVMTXOCFYHSH-LBPRGKRZSA-N 286.381 3.975 0 50 CHAA C[C@@H](C(=O)O)[C@H](C(=O)c1ccccc1)c1ccc(F)cc1 4110395 LESZDLMKMPPZLG-ABAIWWIYSA-N 286.302 3.513 0 50 CHAA CC(=O)N(Cl)c1c(C)cc(Cl)cc1Cl 71771381 QRHLZQLURXGVIK-UHFFFAOYSA-N 252.528 3.809 0 50 CHAA Clc1cncnc1N1CCCC[C@H]1CC1CCC1 1472838056 PXEICQABCQQHNN-LBPRGKRZSA-N 265.788 3.679 0 50 CHAA Cc1ccc2ncnc(NCCCc3ccc(O)cc3)c2c1 170591495 UJFVARWSOVIVLZ-UHFFFAOYSA-N 293.370 3.689 0 50 CHAA CC(C)c1ccc2c(c1)[C@H](NC(=O)c1cccnc1)CC2 189225982 QDIXOVVMZCSOTR-QGZVFWFLSA-N 280.371 3.622 0 50 CHAA COc1cccc(CNc2ccc(C)c(C)c2)c1OC 262966 ISLBPOXLTJJBEC-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA C(=C/c1ccccc1)\CN1CCN(c2ccccc2)CC1 183277 CWRHKUXOSFZMTH-JXMROGBWSA-N 278.399 3.522 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cn1 617227 QCGBVIFTJXAROI-CYBMUJFWSA-N 290.750 3.531 0 50 CHAA COc1ccc([C@@](C)(O)CCc2ccccc2)cc1OC 392733 BSDFXFPCCIYVAX-SFHVURJKSA-N 286.371 3.544 0 50 CHAA O=C(/C=C/c1ccco1)Nc1ccc(Cl)cc1F 460609 LGWQBGJSTUKGCZ-GQCTYLIASA-N 265.671 3.724 0 50 CHAA CC(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1 471070 XJMBGXGKSRWKLY-UHFFFAOYSA-N 299.395 3.928 0 50 CHAA C[C@@H](CC(=O)N1CCc2ccccc21)c1ccccc1 860114 WOHXPAZYMPXJEU-AWEZNQCLSA-N 265.356 3.770 0 50 CHAA COc1c(-c2ccc(O)c(OC(F)(F)F)c2)ccnc1C 1772814010 FLTCSJIXWRDISS-UHFFFAOYSA-N 299.248 3.670 0 50 CHAA CC[C@H](C)NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13688971 QLSZNBHZOJOTHO-QWHCGFSZSA-N 271.360 3.522 0 50 CHAA C1=CC[C@@H](CN2CCN(C/C=C/c3ccccc3)CC2)CC1 19633530 FTEDVCXDKFKGRP-ACGJQVIASA-N 296.458 3.674 0 50 CHAA CC(C)=CCC[C@H](C)NC[C@@H]1CCCN(C(=O)C(C)C)C1 19761421 AQLJPIVUCCPIHH-IRXDYDNUSA-N 294.483 3.606 0 50 CHAA Cc1cc(C)c(C(=O)Nc2nnc(C3CC3)s2)c(C)c1 6730268 IUWDZZNFVVPOSX-UHFFFAOYSA-N 287.388 3.593 0 50 CHAA COc1ccc(CN[C@@H](C)CCc2ccccc2)cc1 4989309 UJLVVIGETAHADM-HNNXBMFYSA-N 269.388 3.806 0 50 CHAA Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1 5926576 NCAZGXLPEDVTNH-UHFFFAOYSA-N 281.384 3.829 0 50 CHAA CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccnc1 4750244 HHTRTDRSLXKLSV-AWEZNQCLSA-N 290.750 3.531 0 50 CHAA COc1ccc2ccccc2c1[C@H](O)c1cccs1 96496 SOSNXSLGSJAVRV-MRXNPFEDSA-N 270.353 3.992 0 50 CHAA O=C(O)C[C@H]1CCCN(Cc2ccc(F)cc2Cl)CC1 299744343 OHACPQISVVAAJH-NSHDSACASA-N 299.773 3.556 0 50 CHAA FC(F)(Br)c1nc2cccc(Cl)c2[nH]1 1775956403 WJSIVJVHJGEYRO-UHFFFAOYSA-N 281.487 3.661 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C\Nc1ccc(Cl)cc1 5045798 WSPDNLOGRQVKPO-UVTDQMKNSA-N 298.729 3.597 0 50 CHAA Clc1ccc(-c2nc3ccccc3c3nncn23)cc1 453171 HWSNPVWJPSSDEB-UHFFFAOYSA-N 280.718 3.598 0 50 CHAA O=C(OC1CCCCC1)c1nsc(Cl)c1Cl 2849547 JARXWUDWMHGJOO-UHFFFAOYSA-N 280.176 3.939 0 50 CHAA C[C@@H]1CCC[C@@H](OC(=O)c2csc([C@H]3CCCO3)n2)C1 245963464 YBEFTGFFYUMQSQ-NQBHXWOUSA-N 295.404 3.730 0 50 CHAA CC(C)c1noc([C@@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1 229120400 UPGXEIVQFSTFLM-NXEZZACHSA-N 291.317 3.528 0 50 CHAA O=C(Cc1ccc(O)cc1)Nc1ccc(Cl)cc1Cl 169260 ATINRIPFCBDQAS-UHFFFAOYSA-N 296.153 3.880 0 50 CHAA O=C(N[C@H]1CCOC2(CCCC2)C1)c1coc2ccccc12 159324087 NYDLUGVWECMUEB-ZDUSSCGKSA-N 299.370 3.654 0 50 CHAA C[C@H](O)c1ccc(CCCCc2ccncc2)cc1 96027134 ZTSDTTPODUGPHN-AWEZNQCLSA-N 255.361 3.700 0 50 CHAA CC[C@@H](Nc1cc(C(C)C)ncn1)c1ccncc1 95375719 QDSASUQTGVSMGC-CYBMUJFWSA-N 256.353 3.558 0 50 CHAA CC(C)c1ccnc(NCc2cc(F)c(F)cc2F)n1 92077572 BEIBIHVMWIBNPH-UHFFFAOYSA-N 281.281 3.629 0 50 CHAA CC(C)c1nnc(CN(C/C=C/c2ccccc2)C2CC2)o1 252499140 RWBQUTJJSZZDEE-RMKNXTFCSA-N 297.402 3.871 0 50 CHAA CCOC(=O)c1c(OC(F)F)ccc(Cl)c1Cl 263622907 BXCGHJBOKIDEEG-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA C[C@@H](NC(=O)Cc1cn(C)c2ccccc12)C1=CCCCC1 670461296 QKBJRURULVKETF-CQSZACIVSA-N 296.414 3.726 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2c(C)cccc2Cl)cn1 670449810 CTUKGMHMBMYXIQ-GFCCVEGCSA-N 288.778 3.843 0 50 CHAA CCc1ccc(O)c(C(=O)N2CCC[C@@]3(CC=CCC3)C2)c1 170626938 QRCADADDRCHIJN-IBGZPJMESA-N 299.414 3.917 0 50 CHAA CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 163156 MCYCSIKSZLARBD-UHFFFAOYSA-N 256.145 3.927 0 50 CHAA in-vitro CCc1ccc(C2=NN(C(C)=O)[C@H](c3ccco3)C2)cc1 1077184 INLHUJOPRREWHD-INIZCTEOSA-N 282.343 3.540 0 50 CHAA CCOc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 476037 BQCZYGSHJXLCRQ-LSDHHAIUSA-N 281.355 3.828 0 50 CHAA C[C@@H]1CCC[C@@H](N2CCN(Cc3cccc(F)c3)CC2)C1 19789517 WEUUGBGZAAIOQR-CRAIPNDOSA-N 290.426 3.522 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)CCCC(C)C)c(OC)c1 2989708 ZQVGEBLOSXHHSH-ZDUSSCGKSA-N 293.407 3.648 0 50 CHAA C1=CC2=CC=C[C@H]3c4nc5ccccc5nc4C(=C1)[C@@H]23 4754565 CGZSXMZAMUYJRG-WBMJQRKESA-N 256.308 3.793 0 50 CHAA COc1ccc(NC(=O)CCc2ccc(C)s2)cc1 4540262 LZPFQGMSGIOQRC-UHFFFAOYSA-N 275.373 3.636 0 50 CHAA COc1cc(C)c(CNCCc2ccccc2OC)cc1C 2737743 BRKSGBGXOVANCL-UHFFFAOYSA-N 299.414 3.653 0 50 CHAA O=C(CSCc1ccc(Cl)cc1)N1CCCCC1 443937 DFSWOSHAUYBFPN-UHFFFAOYSA-N 283.824 3.586 0 50 CHAA CCOc1ccccc1CN(C)CCc1ccccc1 23282245 BGDLXJFKOJYJNQ-UHFFFAOYSA-N 269.388 3.760 0 50 CHAA CC1(C)C[C@@](C)(c2ccc(N)cc2)c2cc(N)ccc21 354242 GDGWSSXWLLHGGV-SFHVURJKSA-N 266.388 3.838 0 50 CHAA Sc1nnc(-c2ccco2)n1-c1cccc2ccccc12 468573 WVNOAQWHYJSWPK-UHFFFAOYSA-N 293.351 3.969 0 50 CHAA Clc1cc(Cl)cc(I)c1 152688 AATPRMRVLQZEHB-UHFFFAOYSA-N 272.900 3.598 0 50 CHAA Cc1occc1-c1nc(Cc2ccc(Cl)cc2)no1 986839 UGVPJNDPGSSYTK-UHFFFAOYSA-N 274.707 3.882 0 50 CHAA CCCC(=O)N(CC)c1ccccc1C(F)(F)F 2141551 NIFGQNYJHIWCOS-UHFFFAOYSA-N 259.271 3.858 0 50 CHAA Cn1c(-c2ccccc2)c(-c2ccccc2)sc1=N 6219217 WQRJWIRBUSUDFF-UHFFFAOYSA-N 266.369 3.900 0 50 CHAA COc1cccc(NC(=O)Nc2cc(C(C)(C)C)on2)c1 6323305 AGOQXKXVQUXXJZ-UHFFFAOYSA-N 289.335 3.625 0 50 CHAA CCc1ccc(CCC(=O)N2CCc3ccccc3C2)cc1 10362306 KKMDOWMATWJHEA-UHFFFAOYSA-N 293.410 3.767 0 50 CHAA Cc1cc(OCCN2C[C@@H](C)O[C@H](C)C2)ccc1C(C)C 20168011 XHPDEPFVXOATIQ-HZPDHXFCSA-N 291.435 3.606 0 50 CHAA CC[C@@H]1C(c2ccc(OC)cc2)=CC[C@H](C(=O)OC)[C@H]1C 101364585 HFTICJLFJBIGSI-RCBQFDQVSA-N 288.387 3.934 0 50 CHAA Clc1ccc(CN2CCSCC2)c(Cl)c1 55543551 KRZLJTZEIZZIHC-UHFFFAOYSA-N 262.205 3.542 0 50 CHAA CSc1ccc(-c2nc(Cn3cnc(C)c3)c(C)o2)cc1 67513623 COJYGWARSGBNQV-UHFFFAOYSA-N 299.399 3.925 0 50 CHAA CN1C(=O)c2ccccc2N[C@@H]1C1=CC[C@H]2C[C@H]1C2(C)C 241897223 TWQKNYYJGNACDU-PEYYIBSZSA-N 282.387 3.503 0 50 CHAA O=Cc1cc(-c2ccccc2)c(Br)s1 145356685 ZMAPHWPOKXUIHE-UHFFFAOYSA-N 267.147 3.990 0 50 CHAA CC(=O)Nc1ccc(Br)c(Cl)c1Cl 149241903 UOACBCIFRYIBLM-UHFFFAOYSA-N 282.952 3.714 0 50 CHAA CCSc1cccc(-c2cccc([C@@H](C)O)n2)c1 96141945 HMRHVIOWQJKWSG-LLVKDONJSA-N 259.374 3.914 0 50 CHAA C(=C/c1ccccc1)\CN[C@H]1CCCO[C@@H]1c1ccncc1 275639511 SUUBYPPDTPZAJC-RLZXUFAOSA-N 294.398 3.605 0 50 CHAA NCc1cccc(-c2ccc([C@@H](N)c3ccccc3)cc2)c1 1615548420 WWWJUPYXEDMFNO-FQEVSTJZSA-N 288.394 3.860 0 50 CHAA CN(C)CC(C)(C)CNC1CCC(C(C)(C)C)CC1 3683623 WLIDMQMFZAYSIZ-UHFFFAOYSA-N 268.489 3.769 0 50 CHAA Oc1ccc(Br)cc1-c1nc2ccccc2[nH]1 13230282 DHGHFCLCUPPGKW-UHFFFAOYSA-N 289.132 3.698 0 50 CHAA CCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 4256154 LKFPFYQLYRVDNB-UHFFFAOYSA-N 280.776 3.735 0 50 CHAA O=Cc1ccccc1OCc1c(F)cccc1Cl 81682 AZCYBBHXCQYWTO-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro CCc1ccc(NC(=N)NCC(C)(C)c2cccnc2)cc1 849043882 XUIXPSLKSDXDBX-UHFFFAOYSA-N 296.418 3.558 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2cccc(Cl)c2)c1 94080 QLPVAAATHPYMGM-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CNc1nc(-c2ccccc2)cc(-c2ccccc2)n1 175376 GGXGYHHFHCBDOO-UHFFFAOYSA-N 261.328 3.852 0 50 CHAA Cc1ccc(NC(=O)N2CCCCC2)cc1Cl 396414 UUJPQUURGSOBTQ-UHFFFAOYSA-N 252.745 3.666 0 50 CHAA CCOC(=O)N[C@H]1CC2c3ccccc3C1c1ccccc12 400600 IZHNIWLBVIDJPB-ADKAHSJRSA-N 293.366 3.782 0 50 CHAA CSc1ccc(NC(=O)CCc2ccccc2)cc1 401570 GXFRSFKKPVYNKV-UHFFFAOYSA-N 271.385 3.980 0 50 CHAA COc1ccc(CCNCc2c[nH]c3ccccc23)cc1 2482187 UTQMZLREKXTUTR-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA CSc1ccc(C(=O)c2ccc(F)c(F)c2)cc1 4255237 DIMGNMYXPCWKAC-UHFFFAOYSA-N 264.296 3.918 0 50 CHAA Oc1cc(N2Cc3ccccc3C2)c(F)cc1Cl 167510 FWTNWYRZMTYSHL-UHFFFAOYSA-N 263.699 3.705 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(F)c2)c1 370756 IXTKCRKXERJURN-ZDUSSCGKSA-N 271.335 3.934 0 50 CHAA Cc1nn(C)c(C(=O)Nc2cccc(Cl)c2C)c1Cl 371224 GYJRKTUYJFZBEK-UHFFFAOYSA-N 298.173 3.596 0 50 CHAA CC1(C)[C@@H]2CC[C@]3(C)OC(=O)N(N1c1ccccc1)[C@@]23C 2379854 NSUOGCYPVWQKRF-JQFCIGGWSA-N 286.375 3.580 0 50 CHAA CCN(CC)CCCCOc1ccc(Cl)cc1 2494394 LSLARAOHCJQKHQ-UHFFFAOYSA-N 255.789 3.841 0 50 CHAA Cc1cc(C(=O)O)c2c(Cl)cc(Cl)cc2n1 4343251 HJXCDEDXEDDWDF-UHFFFAOYSA-N 256.088 3.548 0 50 CHAA CCCNC(=O)c1ccc(-c2cccc(C(C)=O)c2)cc1 96131017 DONHVXDRGKWELW-UHFFFAOYSA-N 281.355 3.696 0 50 CHAA CCc1cccc(C)c1NCc1cc(-c2cnn(C)c2)no1 183990467 OAKWLSGLYCKXTR-UHFFFAOYSA-N 296.374 3.558 0 50 CHAA Cc1cc(C(=O)N(C)CCCC2CCCC2)cc(C)n1 584902407 INMNJIWPVSLLLP-UHFFFAOYSA-N 274.408 3.741 0 50 CHAA CCCOc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1 1529158641 HPVFTUVGVATVJK-UHFFFAOYSA-N 287.363 3.505 0 50 CHAA Cc1ccc(C)c(OS(=O)(=O)c2ccc(Cl)cc2)c1 2182576 HSTNSDDQGCHCDT-UHFFFAOYSA-N 296.775 3.725 0 50 CHAA CCCOC(=O)c1cccc(NC(=O)Nc2ccccc2)c1 1771328 OEBGAQWVXIYNJM-UHFFFAOYSA-N 298.342 3.897 0 50 CHAA Cc1cc(F)ccc1-c1nccn1CC[C@@H]1CCCOC1 1857672279 OKYLDGKWCWYCRS-AWEZNQCLSA-N 288.366 3.814 0 50 CHAA O=C(O)CCCC(=O)Nc1ccc(Nc2ccccc2)cc1 399095 XEVSFQMLEIHASG-UHFFFAOYSA-N 298.342 3.624 0 50 CHAA CC(C)[C@@H](Cc1ccccc1)c1nc(-c2ncccn2)no1 265757660 GTXOOMWKFHETEI-CQSZACIVSA-N 294.358 3.509 0 50 CHAA COc1ccc(Cn2c(SC)nc3ccccc32)cc1 33295 FYJMMXRBGYNPLP-UHFFFAOYSA-N 284.384 3.815 0 50 CHAA COc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 177769 CBNDGRJUTNDINR-QGZVFWFLSA-N 295.382 3.715 0 50 CHAA c1ccc2c(c1)CCCC[C@@H]2CNC[C@@H]1C[C@]12CCOC2 2325788789 FIPZQLQXUYADHS-AOIWGVFYSA-N 285.431 3.513 0 50 CHAA Cc1nc2nccnc2cc1-c1csc(C(F)F)c1 2325863091 VFJXLWYUWWKNLA-UHFFFAOYSA-N 277.299 3.999 0 50 CHAA COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1 307188 LAKYLQOLWMIUDK-LLVKDONJSA-N 289.762 3.840 0 50 CHAA CC(C)COc1ccc(C(=O)NCc2ccccc2)cc1 345992 FVSPNDBFAHNDDS-UHFFFAOYSA-N 283.371 3.651 0 50 CHAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O)ccc12 407192 IGUFQLSMJINTKY-UHFFFAOYSA-N 280.323 3.706 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2cccc(C)c2)c1 441206 GUPBIMRUUFDHAB-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA CCN(CC)C(=O)N(Cc1ccccc1)c1ccccn1 4865834 KLVDWSSCQZGRCY-UHFFFAOYSA-N 283.375 3.550 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)Cc2ccccc2)c1 6700251 BFPSBDSSRLXUCG-OAHLLOKOSA-N 267.372 3.723 0 50 CHAA CC[C@H](C)NC(=O)c1cccc(OCc2ccccc2)c1 7668500 LVZYATNIJVHBFB-AWEZNQCLSA-N 283.371 3.794 0 50 CHAA CC(C)[C@@H]1CCCN(C(=O)CO[C@@H]2CCCC[C@@H]2C)CC1 225432470 QNQKLJSOEBOSIJ-GVDBMIGSSA-N 295.467 3.866 0 50 CHAA C[C@H]1CN(Cc2ccccc2)[C@@H](C)CN1Cc1ccccc1 229995166 DVFVULWSBWKNRS-ROUUACIJSA-N 294.442 3.781 0 50 CHAA CN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1 41296244 ZJZXEWRRQROJGJ-UHFFFAOYSA-N 284.142 3.859 0 50 CHAA COc1cccc(-c2cc(C)c(C)c(C)n2)c1OC 426673977 DFEZJEWGUSXDJO-UHFFFAOYSA-N 257.333 3.691 0 50 CHAA Cc1ncc(CN(C)C(=O)c2cccc(C)c2Cl)s1 179006321 JLSPYCQIZUJMRO-UHFFFAOYSA-N 294.807 3.686 0 50 CHAA CCCCn1ncnc1-c1c(F)ccc(C)c1Cl 92061807 LFBJSXJGBZPGJS-UHFFFAOYSA-N 267.735 3.846 0 50 CHAA Cc1c(Cl)nc(Br)c2ccccc12 95628531 MEDQCXWCTCXENA-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro CCOP(=O)(Cc1ccc(Cl)nc1)OCC 215651221 NPYOISYNFFNANN-UHFFFAOYSA-N 263.661 3.501 0 50 CHAA C[C@H](NCc1ccc(OCC2CC2)cc1)c1nccs1 190978512 JQSHTCHVXIAPJQ-LBPRGKRZSA-N 288.416 3.783 0 50 CHAA Cc1ccc(O)c([C@H](CC(=O)NC(C)C)c2ccccc2)c1 542513 HBATULHKUYZASV-MRXNPFEDSA-N 297.398 3.747 0 50 CHAA COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1 458694 WGENABLHZGLBAA-UHFFFAOYSA-N 286.400 3.549 0 50 CHAA Cc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1C 13496778 PWKBBFJKVBFIJO-UHFFFAOYSA-N 282.372 3.609 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1ccc(Cl)s1 13746873 NZLVLOKCGMAHRR-UHFFFAOYSA-N 273.144 3.702 0 50 CHAA Cc1ccccc1CC[C@@H]1CCCN(C(=O)C2CCC2)C1 15065699 LPTNWLSBLJQIAD-INIZCTEOSA-N 285.431 3.966 0 50 CHAA Nc1ccc(OC(c2ccccc2)c2ccccc2)nc1 19754085 BTVYFRPPJGVCDE-UHFFFAOYSA-N 276.339 3.832 0 50 CHAA Cn1c(SCc2cccc(F)c2)nnc1C1CCCC1 6700239 LWEYOUUJHSAMPU-UHFFFAOYSA-N 291.395 3.904 0 50 CHAA CCCOc1cccc(C(=O)Nc2ccc(F)cc2)c1 3002517 GTWIQRLOLVMSQH-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCC1 3411232 AFWXWHXZXUYSEK-UHFFFAOYSA-N 279.383 3.955 0 50 CHAA Cc1cc(C(=O)N(c2nc3ccccc3o2)C2CC2)c(C)[nH]1 905872888 QSFIGIHJCDDHBA-UHFFFAOYSA-N 295.342 3.582 0 50 CHAA CC(C)c1ccccc1NC(=O)C[C@@H]1C[C@@H](O)C1(C)C 1875292936 XAMWJERKQQXBMT-SWLSCSKDSA-N 275.392 3.546 0 50 CHAA Cc1ccc(-c2cc(-c3cccc(F)c3)[nH]n2)c(O)c1 13126655 IJZJAZUPUBWDBK-UHFFFAOYSA-N 268.291 3.897 0 50 CHAA O=C(Nc1cccc2nsnc12)c1cccc(Cl)c1 104029 SCURQHHMHDBJAE-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA COc1ccccc1CC(=O)Nc1ccc(F)c(Cl)c1 121887 CGLHLEGSCYNUPF-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA O=C(COc1ccccc1)Nc1ccc2ccccc2c1 320953 NOQLIKOFQQCAJF-UHFFFAOYSA-N 277.323 3.857 0 50 CHAA CCc1cccc(NC(=O)c2ccc(Br)o2)c1 442523 BMIQCQSPFURJBI-UHFFFAOYSA-N 294.148 3.857 0 50 CHAA C[C@H](O)c1ccc(CCc2ccc([C@H](C)O)cc2)cc1 466363 ZRUHIGBQPRZIQJ-KBPBESRZSA-N 270.372 3.578 0 50 CHAA CC(C)Oc1ccccc1C(=O)Nc1ccccc1 8723112 IVXIYLAORRJPQP-UHFFFAOYSA-N 255.317 3.726 0 50 CHAA c1ccc(CN2CCC[C@@H](Oc3ccccc3)C2)cc1 64034273 NKJBWZQGCAPMGQ-GOSISDBHSA-N 267.372 3.730 0 50 CHAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(Cl)nc1 252203648 WUAGWUIINBDNQX-NTZNESFSSA-N 278.783 3.528 0 50 CHAA CCN(Cc1ccc2[nH]ccc2c1)Cc1cnn(C(C)C)c1 252491200 LIYVWXOJNXFCML-UHFFFAOYSA-N 296.418 3.967 0 50 CHAA Cc1ccc(CN2CCCC[C@@H]2c2ccccn2)o1 72167475 RLDRDPLBQAZELB-MRXNPFEDSA-N 256.349 3.710 0 50 CHAA CC1=C(c2ccccc2)[N+](=O)[C@@](C)(c2ccc(F)cc2)N1O 33396768 IJMLLBTXHQHZMQ-KRWDZBQOSA-N 299.325 3.871 0 50 CHAA FC(F)(F)c1nccc(N[C@@H]2CCCc3ccccc32)n1 91830622 CUOKBGYWTQPEJL-GFCCVEGCSA-N 293.292 3.985 0 50 CHAA Oc1cc(F)c(OCc2ccccc2)c(Cl)c1 261493710 HSAOFURKSGJYOO-UHFFFAOYSA-N 252.672 3.764 0 50 CHAA c1ccc(CC2(N[C@H]3CCN(c4ccccc4)C3)CC2)cc1 681398324 HOTVZUPAHUKLAN-SFHVURJKSA-N 292.426 3.630 0 50 CHAA c1csc(CN2CCC[C@H](NCc3ccsc3)C2)c1 952870093 RRIMIUYXIDNDKD-AWEZNQCLSA-N 292.473 3.564 0 50 CHAA CC1(N)CCN(Cc2cccc(Oc3ccccc3)c2)CC1 647531679 RBURIVDQCWAMIH-UHFFFAOYSA-N 296.414 3.792 0 50 CHAA C/C(=C\C(=O)NCc1nc(-c2ccccc2)cs1)C1CC1 194660021 BWDGQNNIUMUPNU-FMIVXFBMSA-N 298.411 3.783 0 50 CHAA COc1ccc2c(c1)C(=CC=C1C=CN(C)C=C1)C=N2 1857525197 DTOJGWRGDGMHBF-UHFFFAOYSA-N 264.328 3.694 0 50 CHAA C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCCO1 1053372 YJQXSLSSZAMSGU-KBXCAEBGSA-N 295.382 3.651 0 50 CHAA CCCCCCc1c(C)c2ccc(O)cc2oc1=O 3882130 RCRLOVSDQMDTML-UHFFFAOYSA-N 260.333 3.930 0 50 CHAA in-vitro C[C@@H](SCc1ccccc1)C(=O)NCCc1ccccc1 379632 GOJGXXGDGQDDIQ-OAHLLOKOSA-N 299.439 3.667 0 50 CHAA O=C(NCCC(c1ccccc1)c1ccccc1)C1CC1 473435 INRMHMYWIDDMIW-UHFFFAOYSA-N 279.383 3.735 0 50 CHAA c1ccc(CSc2nc(Cc3ccccc3)n[nH]2)cc1 5050129 FUQDBRPJJVEGNU-UHFFFAOYSA-N 281.384 3.688 0 50 CHAA Nc1nc(C(c2ccccc2)c2ccccc2)cs1 5589572 FQAIZUCKLCQVKB-UHFFFAOYSA-N 266.369 3.906 0 50 CHAA c1cc(CCCSCCCc2ccncc2)ccn1 13218334 GQBBLTFGXASNEX-UHFFFAOYSA-N 272.417 3.775 0 50 CHAA CC(C)CC[Sn](=O)CCC(C)C 169808441 FDAGGJUMCHPKNY-UHFFFAOYSA-N 276.996 3.501 0 50 CHAA COc1ccccc1O[C@H](C)C(=O)Nc1cccc(C)c1C 6702413 UQISYEABGGKKCL-CQSZACIVSA-N 299.370 3.718 0 50 CHAA COc1ccc(/C(=C\c2ccc(C)cc2)C(=O)O)cc1 11593231 LBTLCGGXVKYBHC-LFIBNONCSA-N 268.312 3.629 0 50 CHAA C/C=C/c1ccc(OCCNCc2ccccc2)c(OC)c1 2825256 SUCUNRLYKAJRLQ-XVNBXDOJSA-N 297.398 3.897 0 50 CHAA Cc1cccc(Cn2ccnc2-c2cccc(O)c2Cl)n1 1875248951 ADEFVYQMZRRPAW-UHFFFAOYSA-N 299.761 3.661 0 50 CHAA C[C@@H](CNC(=N)Nc1ccccc1)c1ccc(F)c(F)c1 1875260639 JDJABCIPVGAVEK-NSHDSACASA-N 289.329 3.705 0 50 CHAA CC(C)Cn1cc(C(=O)OCC2(CC(C)C)CC2)cn1 1875357517 KDVBIMIYYRCPRO-UHFFFAOYSA-N 278.396 3.522 0 50 CHAA CCc1ccc(CN2CCCN(C3CCCC3)CC2)s1 535819617 MTHNXFRDBHSPBW-UHFFFAOYSA-N 292.492 3.761 0 50 CHAA FC(F)(F)c1ccc(-c2csc(-c3ccno3)n2)cn1 2325869002 VEFZVXPFTIYYQH-UHFFFAOYSA-N 297.261 3.879 0 50 CHAA Cc1noc(C)c1[C@H](C)CC(=O)NC1(C)CCCCC1 132534256 QNWFQEHRFRYCMT-LLVKDONJSA-N 278.396 3.624 0 50 CHAA C[C@H](NC(=O)COc1cccc(Cl)c1)c1ccccc1 94127 WDOASRWXDWJDGK-LBPRGKRZSA-N 289.762 3.596 0 50 CHAA COc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1 111998 ADXDGQYAKPLVKS-UHFFFAOYSA-N 281.359 3.663 0 50 CHAA CC(C)OC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 137273 CCXOEVUSXXFNFK-UHFFFAOYSA-N 298.342 3.896 0 50 CHAA F[C@H](OC(F)(F)F)c1nc2ccc(Cl)cc2[nH]1 260874 FMCUEFQDETZCNO-SSDOTTSWSA-N 268.597 3.721 0 50 CHAA CCC(CC)C(=O)Nc1ccccc1Br 453056 QMEFJRHSTUVOMJ-UHFFFAOYSA-N 270.170 3.824 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Oc2ccc(F)cc2)cc1C 466688 IIVTYSVOKVRFDV-CYBMUJFWSA-N 288.318 3.815 0 50 CHAA O=Cc1ccc(-c2ccccc2C(F)(F)F)nc1 2527543 KWMIRHYLWDQLFL-UHFFFAOYSA-N 251.207 3.580 0 50 CHAA CCN(CC)C(=O)P(=O)(OCC(C)C)OCC(C)C 3075438 MPHFLWLSKHHATJ-UHFFFAOYSA-N 293.344 3.987 0 50 CHAA COc1ccc(-c2cc(-c3ccc(C)cc3O)[nH]n2)cc1 4019564 GIHKGGCDNBVFBR-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA C[C@@H]1CCC[C@H](N2CCC(N3CCCCC3)CC2)C1 4904174 JXZJRVLMSAQATR-WBVHZDCISA-N 264.457 3.515 0 50 CHAA Cc1ccc(CNc2cc(C(=O)O)ccc2C)s1 4935127 WQGYPZFFTVMXHY-UHFFFAOYSA-N 261.346 3.675 0 50 CHAA COc1ccc(C)cc1-c1ncnc2scc(C)c12 67757891 HQPIPZGQSYOXJI-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA C(=C/c1ccco1)\CN1CCc2[nH]cnc2C12CCCCC2 65530558 ZMUWTIQUCJMTRW-GQCTYLIASA-N 297.402 3.734 0 50 CHAA O=C(O)c1ccccc1SCc1cccc(F)c1 167481 UFCGYCLSSJSOLK-UHFFFAOYSA-N 262.305 3.816 0 50 CHAA in-vitro CC(C)(C)c1ccccc1C(=O)NNc1ccccc1 153674728 YFHKVUZKZXMBHL-UHFFFAOYSA-N 268.360 3.741 0 50 CHAA c1ccc(-c2cccc(-n3ccnc3C3CC3)c2)nc1 77505425 CTWFULRHFUBMAE-UHFFFAOYSA-N 261.328 3.812 0 50 CHAA C[C@H]1CCC2=C(C3(CC2)SCCS3)[C@]1(C)CO 45071864 JPHRWWSAJLYWHU-GXFFZTMASA-N 270.463 3.682 0 50 CHAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@@H]3CC[C@]12C 257345616 CPKPUIIUQANSBI-UTSBAQOOSA-N 262.393 3.633 0 50 CHAA C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CCC[C@H]12 257358286 SPJUEQDDFYWVQF-UOGTUPQGSA-N 290.447 3.959 0 50 CHAA C=CC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 1335865789 BTIBNTFCOIFJDI-UHFFFAOYSA-N 278.311 3.928 0 50 CHAA C[C@@H](CCN1CCC(c2ccn[nH]2)CC1)c1ccccc1 170607046 AXCCNXREHNWVMH-HNNXBMFYSA-N 283.419 3.783 0 50 CHAA CN(C(=O)Nc1ccc2cc[nH]c2c1)C1CCCCC1 194312660 QWILLQWOLAECHY-UHFFFAOYSA-N 271.364 3.964 0 50 CHAA COC(=O)c1cc(NC(=O)C2CCCC2)cc2ccccc12 1624881410 NXFUASISZBVHOH-UHFFFAOYSA-N 297.354 3.755 0 50 CHAA CO[C@@H]1CCC[C@]12CCCN(c1ccc(Cl)c(C)n1)C2 1704324744 DXIVQTPSTKWNMX-GDBMZVCRSA-N 294.826 3.829 0 50 CHAA CC(C)c1ccc(/C=C/C(=O)NCc2ccccn2)cc1 476367 CHQQGABUJDWIPI-DHZHZOJOSA-N 280.371 3.535 0 50 CHAA CC1(C)CCCC(C)(C)N1C[C@@H](O)COC1CCCCC1 12384484 BLNCMDHWGVNDTG-OAHLLOKOSA-N 297.483 3.740 0 50 CHAA Cn1ncc(Cl)c1[C@H]1CCCCCN1C(=O)C(C)(C)C 19081405 KNACZPKXIUZMCI-GFCCVEGCSA-N 297.830 3.563 0 50 CHAA CCCc1noc(CCCc2c[nH]c3ccccc23)n1 19228239 DJEQBIYVRNGTDO-UHFFFAOYSA-N 269.348 3.679 0 50 CHAA Cc1ccc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)o1 19300812 IVCSBGAMIFDKBZ-AWEZNQCLSA-N 295.386 3.933 0 50 CHAA CC(=O)c1ccc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)s1 1857695005 OZIYHGPQSYTLCS-XQQFMLRXSA-N 291.416 3.507 0 50 CHAA CC(=O)c1cc(F)c(N2CCc3ccccc3C2)cc1C 617871 JVYUFVLDEGYLSI-UHFFFAOYSA-N 283.346 3.899 0 50 CHAA Fc1ccc(OCc2csc(-c3cncs3)n2)cc1 2325854694 QIPWRROLKOUOEB-UHFFFAOYSA-N 292.360 3.985 0 50 CHAA Cc1cc(COC(=O)[C@@H](F)CC2CCCCC2)ccn1 856935607 DCZXOIFUWOSSFT-HNNXBMFYSA-N 279.355 3.742 0 50 CHAA O=C(Cc1ccccc1Br)c1ccccc1 133582 KJKUTYSDSVMXDM-UHFFFAOYSA-N 275.145 3.875 0 50 CHAA C[C@H](O)c1nc2ccccc2n1Cc1ccccc1Cl 316849 OMWUTNBNZBOBHS-NSHDSACASA-N 286.762 3.791 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)N1CCCCC1 395408 YQJCCDWBVRGCCC-UHFFFAOYSA-N 252.745 3.666 0 50 CHAA CC(C)(C)C1(c2ccc(Br)cc2)OCCO1 397223 BTJNSFZEPMQVIZ-UHFFFAOYSA-N 285.181 3.695 0 50 CHAA CCOC(=O)N[C@@H]1CC2c3ccccc3C1c1ccccc12 400601 IZHNIWLBVIDJPB-LXPRWKDFSA-N 293.366 3.782 0 50 CHAA CN1CCC2=C(C1)c1ccccc1Cc1ccccc12 1482169 GVPIXRLYKVFFMK-UHFFFAOYSA-N 261.368 3.837 0 50 CHAA world CC(=O)Nc1ccc(-c2ocnc2Cc2ccccc2)cc1 2356136366 RFEOETVSPVHUGH-UHFFFAOYSA-N 292.338 3.891 0 50 CHAA COc1c(C)cc(C(=O)c2cc(F)cc(F)c2)cc1C 4255050 XBJVPLMNDRITGS-UHFFFAOYSA-N 276.282 3.821 0 50 CHAA Cc1ccc(C(=O)O)cc1NCc1ccc(Cl)cc1 4865910 AIRFRPNYWUOPJF-UHFFFAOYSA-N 275.735 3.959 0 50 CHAA c1ccc2c(N3CCC[C@H]3C3CCCC3)noc2c1 225613118 XHAFMRPAWYZWRU-AWEZNQCLSA-N 256.349 3.987 0 50 CHAA Cc1cc(C=O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 65336756 OWOMHMMDYAHLEY-UHFFFAOYSA-N 270.372 3.981 0 50 CHAA Cc1[nH]c2c(C)cccc2c(=O)c1Cc1ccccc1 67603565 REQIPOITWBGWFO-UHFFFAOYSA-N 263.340 3.736 0 50 CHAA FC(F)(F)c1ccnc(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)n1 247640655 HEGLBDWSXKEASE-PZWNZHSQSA-N 297.324 3.732 0 50 CHAA CC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCCCCC1 6726968 BSRLTKSZEIBEJJ-MRXNPFEDSA-N 293.382 3.776 0 50 CHAA C[C@H](NC(=O)c1scc2c1CCCC2)c1nccs1 214957988 FWNGGPVHFYFFFR-VIFPVBQESA-N 292.429 3.574 0 50 CHAA CCOCCN1CCC[C@H](CCc2ccc(F)c(F)c2)C1 72126474 XCYRXWBQYVMAEC-OAHLLOKOSA-N 297.389 3.646 0 50 CHAA CCc1ccc(CN(C)Cc2ccc3ccn(C)c3c2)nc1 215769371 KVQONOGIRDCOTI-UHFFFAOYSA-N 293.414 3.768 0 50 CHAA Cc1cccc(-c2nnc([C@H](C)N3CCC[C@@H](C)C3)o2)c1 229684753 CRUFHUTXHPBMPW-KGLIPLIRSA-N 285.391 3.838 0 50 CHAA Cc1cccc(NC(=O)N(C)CCC2CCOCC2)c1C 95500596 FJGNEUOFVYEFKW-UHFFFAOYSA-N 290.407 3.584 0 50 CHAA CC(C)[C@H](NC(=O)c1cccn1C(C)C)c1cccnc1 299792386 FLIHBJHHUFVMRK-INIZCTEOSA-N 285.391 3.591 0 50 CHAA c1nc(CN(Cc2ccc3c(c2)CCO3)C2CCCC2)co1 191940405 LGAJJMJWACRBKZ-UHFFFAOYSA-N 298.386 3.554 0 50 CHAA O=C(Cc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 441246 PCVFZXBIIJIATL-UHFFFAOYSA-N 288.730 3.537 0 50 CHAA Cc1nc(N2CCC3(CCCC3)C2)c2ccccc2n1 1506408219 QMYSYWIQEMBZSV-UHFFFAOYSA-N 267.376 3.709 0 50 CHAA Cc1ccc(C(=O)C[C@@H](C(=O)O)c2ccc(C)cc2)cc1 390417 JBSWKVOSLWWAIQ-MRXNPFEDSA-N 282.339 3.745 0 50 CHAA Cc1nc(Nc2ccccc2)nc(Nc2ccccc2)c1N 16249523 ONLHPFBFTMCSQJ-UHFFFAOYSA-N 291.358 3.854 0 50 CHAA C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 16969331 MGZZPWXYQSLHGQ-GCXXXECGSA-N 292.463 3.751 0 50 CHAA Cc1occc1C(=O)N[C@H](C)c1ccc(Cl)cc1 17959459 QJVIQXWIEVYVKS-SECBINFHSA-N 263.724 3.732 0 50 CHAA C[C@H](C(=O)O)[C@@H](C(=O)c1ccccc1)c1ccc(F)cc1 4110396 LESZDLMKMPPZLG-XHDPSFHLSA-N 286.302 3.513 0 50 CHAA COc1cccc(-c2noc(COc3ccc(C)cc3)n2)c1 4839715 CVQRDJFKCIXKIA-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA Cc1ccccc1C1=N/C(=C\c2ccc(Cl)cc2)C(=O)O1 4644448 NNALAGBXOWXBMS-GDNBJRDFSA-N 297.741 3.993 0 50 CHAA Cc1cnccc1NC(=O)N[C@@H]1CC(C)(C)c2ccccc21 121356218 SAYRWBXPJYYGRE-MRXNPFEDSA-N 295.386 3.934 0 50 CHAA O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 2040355437 YSNGDZDGGGVGHU-UHFFFAOYSA-N 290.366 3.540 0 50 CHAA O=C(COc1ccccc1)Nc1ccccc1C(F)(F)F 123733 QROGXMWDYQLPTA-UHFFFAOYSA-N 295.260 3.723 0 50 CHAA COc1ccc2c(=O)c(Oc3ccc(C)cc3)coc2c1 144788 CERUJHAKRCLVMA-UHFFFAOYSA-N 282.295 3.902 0 50 CHAA Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCC2 268665 SGOMXHAVANLACI-UHFFFAOYSA-N 292.791 3.725 0 50 CHAA CC[C@H](C(=O)NCCc1ccccc1)c1ccccc1 362418 AAGUMKOIXWDPIV-KRWDZBQOSA-N 267.372 3.539 0 50 CHAA biogenic CC(C)N(C(=O)Nc1ccc(Cl)cc1)C(C)C 392861 QFVFULXOEZUITQ-UHFFFAOYSA-N 254.761 3.991 0 50 CHAA O=C(Nc1cccc(Cl)c1)OCc1ccco1 396577 FAULSVBZIPWXFE-UHFFFAOYSA-N 251.669 3.682 0 50 CHAA O=C1CC[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 3127959 CHBGCZKQJQWZDP-GWFLUQINSA-N 260.336 3.873 0 50 CHAA C[C@H](C[C@@H]1OC[C@H](CN2CCCCC2)O1)CC(C)(C)C 4094040 HFXRXQYPTWPANL-OWCLPIDISA-N 283.456 3.676 0 50 CHAA Cc1cc(Nc2ccc(Br)cc2)nc(C)n1 8614914 WYIOZBKPSMRKNI-UHFFFAOYSA-N 278.153 3.600 0 50 CHAA CCOc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1 10448413 UPBYHWVNKYTRET-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA Cc1cc(OCCCN2CCCC2)ccc1Cl 2933010 NGPSNKMGBYGXJW-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@H](C)c1ccccn1 65453652 SDPKZBDAMAWMGJ-YPDDLIOESA-N 256.349 3.771 0 50 CHAA CC[C@@H](NCc1sccc1Cl)c1c(C)nn(C)c1C 253393179 VUHMCTPEZLXWBF-GFCCVEGCSA-N 297.855 3.993 0 50 CHAA Nc1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1 36533719 PIKVAJGVDRGPMX-UHFFFAOYSA-N 263.568 3.960 0 50 CHAA in-vitro Cc1nc2c(c(-c3cc(F)cc4cccnc34)n1)CCC2 216373310 ALIPNEJDQGXCKL-UHFFFAOYSA-N 279.318 3.628 0 50 CHAA C[C@@H]1CCC[C@H](OCC(=O)N2CCC[C@H]2C2CCCC2)C1 241588206 PATINMGCBUPUQC-PVAVHDDUSA-N 293.451 3.763 0 50 CHAA O=C([C@H]1CCCC2(CC2)C1)N1CC[C@@H](C2CCCC2)C1 616375232 ICZDWTJYALITNR-JKSUJKDBSA-N 275.436 3.996 0 50 CHAA CC(=O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65350532 UETBZAAXXXTMFP-UHFFFAOYSA-N 274.703 3.908 0 50 CHAA in-vitro CCOc1cc(Br)cc(C(F)(F)F)c1 72204548 BAINXAOCTMGPBZ-UHFFFAOYSA-N 269.060 3.867 0 50 CHAA in-vitro Cc1ccc(CNc2ncnc3ccc(C)cc23)cc1 170638200 GIHRSBZQEUUCDU-UHFFFAOYSA-N 263.344 3.859 0 50 CHAA C[C@H](CCN(C)c1nccc2ccccc12)N1CCCC1 1506403225 WVYPQCNSDQOJKO-OAHLLOKOSA-N 283.419 3.545 0 50 CHAA C[C@@H]1CCC[C@H](NC(=O)c2ccccc2Cl)C1 390010 DZMPVDVUFAHUEK-MNOVXSKESA-N 251.757 3.649 0 50 CHAA CCn1c(-c2ccccc2)c(-c2ccccc2)cnc1=O 399023 SSWACIZZBJOLHQ-UHFFFAOYSA-N 276.339 3.597 0 50 CHAA Cc1ccccc1-c1noc(-c2ccc(F)cc2)n1 430476 BEMILFQMHOVJII-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA COc1nc(-c2ccc(C)cc2)nc2ccccc12 4030576 NMINEAUFLBTWJI-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA CSc1nc(C)cc(Nc2ccc(Cl)cc2)n1 12016508 SKACJVVRKDDLLJ-UHFFFAOYSA-N 265.769 3.904 0 50 CHAA C[C@H](c1ccccc1)c1nnc(NC(=O)c2ccco2)s1 12383927 RNXHWGDRODSVFH-SNVBAGLBSA-N 299.355 3.535 0 50 CHAA O=C(O)c1ccccc1OCc1cccc(C(F)(F)F)c1 13080225 NIXGYHZVZPJAAN-UHFFFAOYSA-N 296.244 3.983 0 50 CHAA C[C@H](NC(=O)c1c[nH]c(-c2ccccc2)n1)c1ccccc1 19841294 UJXOHMNQRUIYPM-ZDUSSCGKSA-N 291.354 3.568 0 50 CHAA CC(=O)c1ccc(OCCCCN2CCC[C@H](C)C2)cc1 4841027 SPTZVLZQTDYVPD-HNNXBMFYSA-N 289.419 3.780 0 50 CHAA Fc1cccc(F)c1-c1nc(-c2ccccc2)no1 6704323 YZUGWLDDAGOYAC-UHFFFAOYSA-N 258.227 3.682 0 50 CHAA Cc1ccccc1-n1cc(CO)c(-c2ccc(Cl)cc2)n1 2544750 BNXIVHARTOHYBV-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA CCc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1OC 8496572 DRXOMBPWMTXSOB-CYBMUJFWSA-N 299.370 3.664 0 50 CHAA FC(F)(F)c1cc(Br)c2cc[nH]c2c1 14985717 GVQHXKQOACYLJU-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA in-vitro CCOc1cccc(C(=O)Nc2cccnc2C2CC2)c1 1119995898 SBGLKGHOBCHLKI-UHFFFAOYSA-N 282.343 3.610 0 50 CHAA C=CC(=O)N[C@@H](CC)c1ccc(OC2CCCC2)cc1 1875365990 KNYBTQUVPJYSPA-INIZCTEOSA-N 273.376 3.761 0 50 CHAA Cc1ccoc1CNc1ccc(N2CCCCC2)nc1 158128924 AUMKMDYSAAKCIP-UHFFFAOYSA-N 271.364 3.585 0 50 CHAA COc1cc(C)c(-c2cccc(CC(=O)O)c2)cc1C 313541805 IYOBNPQUMAVGOF-UHFFFAOYSA-N 270.328 3.606 0 50 CHAA Cc1ccc(CC(=O)N[C@H](C)CCc2ccccc2)cc1 463938 NMBOYSMGGUZSCD-MRXNPFEDSA-N 281.399 3.675 0 50 CHAA Cc1cccc(C)c1NC(=O)CC(=O)c1ccccc1 87475 SAGKWXPLWULWTR-UHFFFAOYSA-N 267.328 3.515 0 50 CHAA CCCc1ncc([C@H](O)c2ccc(C(C)C)cc2)n1C 372993 PQHNLRVFNADHNG-QGZVFWFLSA-N 272.392 3.578 0 50 CHAA O[C@H](c1ccccc1)[C@H](c1ccccc1)c1ccccn1 397398 SDKXHBTUGXKPRG-RTBURBONSA-N 275.351 3.947 0 50 CHAA Cc1cccc(-c2cc(=O)oc(-c3ccccc3F)n2)c1 455798 GYJXYRZAGQYNHT-UHFFFAOYSA-N 281.286 3.816 0 50 CHAA O=Cc1ccc(COc2cccc(C(F)(F)F)c2)o1 2578420 GMYVPUMUYINXJH-UHFFFAOYSA-N 270.206 3.690 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)n2nc(C)c(C)c2C)cc1C 10155647 JOFYWOBHJWBFMB-OAHLLOKOSA-N 286.375 3.533 0 50 CHAA CCCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1 8680768 ODLJIBJMXWLUBI-UHFFFAOYSA-N 294.807 3.668 0 50 CHAA COc1cccc(F)c1-c1cccc2c(N)ccnc12 65382918 SHXQLIRMANLGSX-UHFFFAOYSA-N 268.291 3.632 0 50 CHAA Cc1ccc(CN2CCC(Cc3ccccc3)CC2)cn1 20294109 SNWXGUGFCOKZQH-UHFFFAOYSA-N 280.415 3.845 0 50 CHAA Cc1cc(C)c2nc(NC(=O)c3ccco3)sc2c1 84251 QDNFWKWRSIUGLJ-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA CC1(c2ccc3noc(-c4ccccc4)c3c2)OCCO1 49191 NPRKPMGGWYKYRS-UHFFFAOYSA-N 281.311 3.714 0 50 CHAA Fc1cc(OCc2ccccc2)ccc1-c1cc[nH]n1 146618026 VLXXNHHGELAHJR-UHFFFAOYSA-N 268.291 3.795 0 50 CHAA O=C1N[C@@H]2CCCC[C@@H]2C1(c1ccccc1)c1ccccc1 149602450 VQOALIIWEHHEIA-ZWKOTPCHSA-N 291.394 3.661 0 50 CHAA CCCCCCOC(=O)CC(=O)OCCCCCC 33976508 MQXAJNXSULJYCY-UHFFFAOYSA-N 272.385 3.624 0 50 CHAA Cc1nc(C)c(C(=O)N2CC3(CCCCC3)[C@@H]2C(C)C)o1 334614172 MJXDKEOJYYYQNI-HNNXBMFYSA-N 290.407 3.722 0 50 CHAA CC(C)OC[C@@H](C)NCc1csc2ccccc12 337335719 LQXWFMMPPRWRKD-GFCCVEGCSA-N 263.406 3.804 0 50 CHAA COc1cncc(-c2ccc([C@@H](C)N3CCCC3)cc2)c1 426606796 SZQYEQIJWIPQAU-CQSZACIVSA-N 282.387 3.914 0 50 CHAA Cc1ccc(CN2N=C(c3cccs3)CCC2=O)cc1 614186684 JNVYDYCZECFNJD-UHFFFAOYSA-N 284.384 3.583 0 50 CHAA Cc1cc(CN(Cc2ccc3[nH]ccc3c2)C2CC2)on1 244715780 LCDORTLQXOGMLF-UHFFFAOYSA-N 281.359 3.629 0 50 CHAA Cc1cc2c(O)nc([C@@H]3C[C@H]3c3ccccc3)nc2s1 685940774 UMOCGQXJPIFMFB-NWDGAFQWSA-N 282.368 3.976 0 50 CHAA C[C@H]1CCCC[C@@H]1C(=O)NCCc1cccc(Cl)c1 1348593359 XZZMWXGXYWTYTL-WFASDCNBSA-N 279.811 3.825 0 50 CHAA C[C@H]1C[C@H]1c1cc(NC(=O)Nc2ccsc2Cl)[nH]n1 192379061 JMIJHAVGJVWFIX-NKWVEPMBSA-N 296.783 3.892 0 50 CHAA Cc1cc(C(=O)N2CCN(C3CC3)c3ccccc32)cs1 585082028 RVNVZPGMSOHTLR-UHFFFAOYSA-N 298.411 3.686 0 50 CHAA CN(C(=O)Nc1cccc([C@H](F)C(F)(F)F)c1)C1CC1 1615058982 TVKXZHWHBGQXRX-NSHDSACASA-N 290.260 3.886 0 50 CHAA Oc1ccc(OC(F)(F)F)cc1-c1cc(C2CC2)ncn1 1244458109 BDLNZDOYCLBFOB-UHFFFAOYSA-N 296.248 3.625 0 50 CHAA Cc1cc(C)c(NC(=O)Cc2ccccc2)cc1C 401750 KBSLAMJARPNSLQ-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2)c1 4841323 ITOJNFLELRWDIK-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA COc1ccc2ncc(Cl)c(Br)c2c1 19721797 UXSHMFZAQNCVGK-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CC[C@H](c2ccccc2)C1 169017914 SNDWVDLSXFGROJ-GBESFXJTSA-N 291.394 3.806 0 50 CHAA FC(F)(F)c1cc(Br)cnc1-n1cccc1 169799177 SILZBVQCAZDYBW-UHFFFAOYSA-N 291.070 3.654 0 50 CHAA CSc1ccccc1C(=O)NCCCc1ccccc1 4834565 RXENZTVYSUFDSN-UHFFFAOYSA-N 285.412 3.771 0 50 CHAA Cc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1 3481263 NOTQCHRRRNPXMJ-CMDGGOBGSA-N 255.292 3.786 0 50 CHAA CC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1 56891 DPMGLJUMNRDNMX-VXGBXAGGSA-N 294.439 3.699 0 50 CHAA in-vitro O=C(NC(=S)Nc1ccccc1Cl)c1cccs1 174081 HYMSRPADMFPZQW-UHFFFAOYSA-N 296.804 3.528 0 50 CHAA Cc1nc2cc(-c3ccc(N)nc3C)ccc2s1 1243937085 JHCUAICCPACHNJ-UHFFFAOYSA-N 255.346 3.557 0 50 CHAA CC(C)(C)c1ccc(-c2noc(CC[C@H]3CCNC3)n2)cc1 843226958 JMGQNIWPEQELDR-ZDUSSCGKSA-N 299.418 3.576 0 50 CHAA CC[C@](C)(OC)C(=O)Nc1ccc(-c2cccnc2)c(C)c1 1775994078 RZFCSDHPJLPAML-SFHVURJKSA-N 298.386 3.811 0 50 CHAA COC(=O)c1ccc(CNc2cccc(SC)c2)cc1 19900612 XPCLFTZSOPGZQG-UHFFFAOYSA-N 287.384 3.807 0 50 CHAA c1ccc2oc(C3CCN([C@@H]4CCSC4)CC3)nc2c1 670450781 GMUDPXKOIGYLDD-CYBMUJFWSA-N 288.416 3.513 0 50 CHAA Clc1cnc(NC[C@H]2CC23CCCCC3)nc1 825608323 LFQGLMKGXPWKLA-SNVBAGLBSA-N 251.761 3.512 0 50 CHAA Cc1ccc(Nc2cc(=O)oc3ccccc23)cc1 1016433 AFZCLVNFBNRZSJ-UHFFFAOYSA-N 251.285 3.845 0 50 CHAA O=C(N1CCc2sccc2[C@H]1c1ccccc1)C12CC1C2 2325897900 MCUNZNVIWATLOZ-CRPOECCBSA-N 295.407 3.632 0 50 CHAA c1ccc(Nc2ccc(Nc3ccccc3)nn2)cc1 106152 XCTCFQXMPYFPMX-UHFFFAOYSA-N 262.316 3.964 0 50 CHAA CN(C)c1cc(-c2ccccc2)nc(-c2ccccc2)n1 299973 QYGMYDDXZPSUJW-UHFFFAOYSA-N 275.355 3.877 0 50 CHAA CC(C)(C)NC(=O)C[C@@H](c1ccccc1)c1ccccc1O 455090 OSEFZLVRZMUDPQ-INIZCTEOSA-N 297.398 3.829 0 50 CHAA CC(C)CN(CC(C)C)C(=O)c1cccc(F)c1 474427 MSWJFWARDTTYKA-UHFFFAOYSA-N 251.345 3.580 0 50 CHAA Cc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1 858778 IGHXQGWOGRFIGM-UHFFFAOYSA-N 286.463 3.835 0 50 CHAA CCCCOc1ccccc1NC(=O)c1ccco1 1777624 UAKYOIIWFFYIDV-UHFFFAOYSA-N 259.305 3.711 0 50 CHAA CCCCOC(=O)Nc1ccc(Br)cc1 2170750 WNKHCNAUVATNDT-UHFFFAOYSA-N 272.142 3.798 0 50 CHAA Cc1cccc(OCCCn2cnc3ccccc32)c1 2713265 APGFMWCFWLTPFE-UHFFFAOYSA-N 266.344 3.814 0 50 CHAA CCCN(CCC)C(=O)c1ccccc1Br 2745426 IJCHZDRKGWURPI-UHFFFAOYSA-N 284.197 3.711 0 50 CHAA O=C(c1ccccc1)N1CCCSc2ccccc21 4858375 JVQFHFUAYIPCBN-UHFFFAOYSA-N 269.369 3.829 0 50 CHAA Cc1ccc(-c2ccc(CNC(C)(C)CO)o2)cc1Cl 4999756 WQRNEDDRSWAHKA-UHFFFAOYSA-N 293.794 3.769 0 50 CHAA S=c1[nH]nc(-c2ccccc2)n1[C@@H]1C=CCCC1 6553510 WDCRBLLHFAUTAO-GFCCVEGCSA-N 257.362 3.889 0 50 CHAA CCOC(=O)Cn1c(-c2ccccc2)cc2ccccc21 20368877 CVVURAYNPDJRBT-UHFFFAOYSA-N 279.339 3.871 0 50 CHAA CCOC(=O)c1sc(-n2cccc2)nc1-c1ccccc1 1402779 GRYFZNVHLTUUBE-UHFFFAOYSA-N 298.367 3.778 0 50 CHAA N=c1sccn1CC(=O)c1ccc(-c2ccccc2)cc1 5491053 DOWMCKFBLWACBH-UHFFFAOYSA-N 294.379 3.579 0 50 CHAA C[C@H](O)c1ncc(CNC(C)(C)CC(C)(C)C)s1 253428647 KKRNRFRPOOWACG-JTQLQIEISA-N 270.442 3.501 0 50 CHAA Cc1cc(Br)c(C)c2c1CCCC2=O 70022269 DICBLUWDHOXSEQ-UHFFFAOYSA-N 253.139 3.585 0 50 CHAA CC1(C)CCC(CN[C@H]2CCO[C@@H]2c2cccnc2)CC1 285178311 VHCRWKTXFSXVLQ-DLBZAZTESA-N 288.435 3.718 0 50 CHAA O=C(NCC1=CCCCC1)c1ccc([C@@H]2CCCO2)s1 91535269 TYBZOQRDGQNXQZ-ZDUSSCGKSA-N 291.416 3.830 0 50 CHAA Cn1cc(-c2nnc3n2CCCCCC3)c2ccccc21 630952165 ZWXRASYUTNBMGK-UHFFFAOYSA-N 280.375 3.553 0 50 CHAA Cn1c(NCc2cccc(F)c2)nc2c(Cl)cccc21 170596736 PIUVGQGXQNLRLS-UHFFFAOYSA-N 289.741 3.978 0 50 CHAA Clc1ccc(Cn2cnc3ccccc32)c(Cl)n1 194356388 KABSOWAVIUKGIN-UHFFFAOYSA-N 278.142 3.786 0 50 CHAA CC(C)(C)c1ccc2nc(CCC3CC(=O)C3)[nH]c2c1 218807199 HAXKWTDYQVVUFB-UHFFFAOYSA-N 270.376 3.772 0 50 CHAA CCOC(=O)c1ncoc1-c1cccc(Cl)c1Cl 15021384 AJTQIRIQDDBKNL-UHFFFAOYSA-N 286.114 3.825 0 50 CHAA in-vitro COc1ccc(C[C@@H](C)NCc2ccc(F)cc2)cc1 4989413 OTGCLWDVGADXKV-CYBMUJFWSA-N 273.351 3.555 0 50 CHAA O=C(O)C[C@@H](c1ccccc1)c1cccc(Cl)c1 11629078 YGWFEBLGVWKAGO-AWEZNQCLSA-N 260.720 3.947 0 50 CHAA c1ccc(CNc2ncnc3c2oc2ccccc23)cc1 5186654 JAFAIBPPSJJXOC-UHFFFAOYSA-N 275.311 3.988 0 50 CHAA CCc1ccc(CN2Cc3ccccc3O[C@H](C)C2)o1 12190873 BFACBVABQIRKBG-CYBMUJFWSA-N 271.360 3.625 0 50 CHAA Cc1cc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)no1 13744815 UGTQCTWAJPCRMF-LBPRGKRZSA-N 288.347 3.512 0 50 CHAA C[C@@H]1CC2=C(C[C@H]1CN1CCN(C)CC1)C(C)(C)CCC2 19703376 DNZOJJXQVWDKTC-WBVHZDCISA-N 290.495 3.787 0 50 CHAA biogenic Nc1c(Cl)cnc(C(Cl)(Cl)Cl)c1Cl 19791601 WEYZLTAYNCBWFI-UHFFFAOYSA-N 280.369 3.797 0 50 CHAA CC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1 5495817 MJBHMIDHYIBRTA-VAWYXSNFSA-N 265.312 3.541 0 50 CHAA O=[S@](Cc1noc(C2CCCCC2)n1)C1CCCCC1 158854675 CVQOASVWGRTHMJ-FQEVSTJZSA-N 296.436 3.699 0 50 CHAA O=C1CCCN(Cc2ccccc2)c2ccccc21 163065101 OFPFLFCBMYZAJX-UHFFFAOYSA-N 251.329 3.670 0 50 CHAA CC[C@H](O)c1nccn1Cc1c(Cl)oc2ccccc12 857245977 WERLJVXYHTYQCB-LBPRGKRZSA-N 290.750 3.774 0 50 CHAA Cc1ccc(N2C[C@H](c3ccc(F)cc3)C[C@H]2C)nc1 2325737347 ASPHDIBJVWGBMA-UKRRQHHQSA-N 270.351 3.912 0 50 CHAA C[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1 146215609 OBAKTJZAWXTTHH-IAGOWNOFSA-N 277.391 3.994 0 50 CHAA C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccccc1 126182 HHMRKSWBHLXSPT-LLVKDONJSA-N 259.736 3.831 0 50 CHAA O=C(Oc1cccc2cccnc12)c1ccc(F)cc1 206276 HECRDLUQWNMFFQ-UHFFFAOYSA-N 267.259 3.593 0 50 CHAA CC(C)Cc1ccc(COC(=O)[C@@H](O)c2ccccc2)cc1 392255 JASCYBUFALOTOW-SFHVURJKSA-N 298.382 3.662 0 50 CHAA CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C 552834 HDJWQALKIJESLW-UHFFFAOYSA-N 293.413 3.813 0 50 CHAA COc1ccccc1C(=O)Nc1c(C)cc(C)cc1C 311462 TZOZBZXIMYKOQW-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA CCCCCC[C@H](C)OC(=O)c1ccccc1C(=O)O 1605775 DUJBEEUYBSLMGM-LBPRGKRZSA-N 278.348 3.901 0 50 CHAA O=C(NCCc1ccccc1)c1cccc(C(F)(F)F)c1 2779331 ZEFVLBILODMYHT-UHFFFAOYSA-N 293.288 3.678 0 50 CHAA COc1ccccc1Cc1noc(/C=C/c2ccccc2)n1 4670573 JBPRRTOYBBUFPK-VAWYXSNFSA-N 292.338 3.839 0 50 CHAA COc1cccc(-c2noc(CCc3ccccc3)n2)c1 4857849 RXFCLHCAOOKPMK-UHFFFAOYSA-N 280.327 3.530 0 50 CHAA O=C(NCCc1cccc(Cl)c1)Nc1ccccc1F 6729682 LGJBZXJXTFYNRB-UHFFFAOYSA-N 292.741 3.843 0 50 CHAA C[C@H](NC(=O)Cc1cccs1)c1ccc(Cl)cc1 7644668 RYXWBBGDPQAVTE-JTQLQIEISA-N 279.792 3.821 0 50 CHAA c1ccc([C@H]2OCC[C@@H]2Nc2ncnc3ccsc23)cc1 225442235 LQUCTSYWKDDHMN-GXTWGEPZSA-N 297.383 3.633 0 50 CHAA CCCN(Cc1cccc(Cl)c1)C(=O)c1ccoc1 55344564 ZXPYFZJKKRHQDA-UHFFFAOYSA-N 277.751 3.985 0 50 CHAA CC(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1 23231291 DCHKHWXKALHYSU-UHFFFAOYSA-N 262.312 3.946 0 50 CHAA Cc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 101708659 UQOHXOZETQDWMQ-YXWQFLTLSA-N 257.377 3.550 0 50 CHAA CCc1ccc(CN2CCC[C@@H]2c2c(C)noc2C)o1 65531458 XJIDCIHUKYPMFV-OAHLLOKOSA-N 274.364 3.784 0 50 CHAA FC(F)(F)Oc1ccc(S)cc1Br 36533011 IJWPUOUJWAWQFQ-UHFFFAOYSA-N 273.073 3.636 0 50 CHAA S=C(Nc1ccccc1)N1CCCc2ccccc21 493232 SUWCZYTUBWQYIU-UHFFFAOYSA-N 268.385 3.836 0 50 CHAA Cc1ccsc1C(=O)NCc1ccc(Cl)cc1 1001939 SQJUZIDNZOZFDW-UHFFFAOYSA-N 265.765 3.640 0 50 CHAA N=c1oc2ccccc2cc1C(=O)Nc1ccccc1Cl 6885999 KYNGDWMNGWPTQA-UHFFFAOYSA-N 298.729 3.818 0 50 CHAA Cc1nc(-c2ccc(-c3cncnc3)s2)cs1 426422832 IHQAYJAORRODIA-UHFFFAOYSA-N 259.359 3.637 0 50 CHAA CC(C)n1ccc(-c2ccc(Br)cc2)n1 95495564 OHLLJFAQBMVRSI-UHFFFAOYSA-N 265.154 3.894 0 50 CHAA in-vitro COc1cc(F)cc(-c2ccc(F)c(F)c2F)c1 725272608 RJQBNYGHRVLEAT-UHFFFAOYSA-N 256.198 3.919 0 50 CHAA CC[C@@H]1C=CCN1Cc1ccc2cc(O)ccc2c1 952983204 SENIDHKDOILLQR-MRXNPFEDSA-N 253.345 3.696 0 50 CHAA Cc1nc(Cl)c2sc(C)c(Br)c2n1 71864313 HKPPIBGQTOOCQT-UHFFFAOYSA-N 277.574 3.724 0 50 CHAA in-vitro CC(C)C[C@H](Nc1ncnc2[nH]ccc12)c1cccnc1 1506429246 WLOGFKMPHHFAST-AWEZNQCLSA-N 281.363 3.552 0 50 CHAA Cc1cc(N2C[C@@H]3C[C@@]3(C)C2)nc2cc3c(cc12)CCC3 1775981480 VHAMEOUVEYSEBM-KXBFYZLASA-N 278.399 3.878 0 50 CHAA CCOc1ccc(C(=O)Nc2cc(F)ccc2F)cc1 12137909 XEBMHMUSEGOGRF-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA COc1cccc(CN(C)Cc2ccsc2)c1F 65495611 CDNBLHJGLYRFAT-UHFFFAOYSA-N 265.353 3.528 0 50 CHAA O=c1[nH]c(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2 17861775 GTDBGPWZNPZTJR-UHFFFAOYSA-N 298.411 3.857 0 50 CHAA CCOc1ccc(-c2csc(NC(=O)CC)n2)cc1 143297 IXMXGLIXHIYSMX-UHFFFAOYSA-N 276.361 3.557 0 50 CHAA CCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 241146 VPKUDJDPTJBFAE-UHFFFAOYSA-N 298.405 3.710 0 50 CHAA CC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 290886 CALREGGMKYUGIP-UHFFFAOYSA-N 297.177 3.531 0 50 CHAA Cc1cc(-c2ccc(C=O)o2)ccc1Br 305583 XNZWVXUHNGTVBL-UHFFFAOYSA-N 265.106 3.830 0 50 CHAA Fc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 331255 LXKFHRLJFJSYDE-UHFFFAOYSA-N 258.227 3.682 0 50 CHAA C[C@@H]1CCCCN1C(=O)Nc1cccc(Cl)c1 396502 JQFOFZSXPBHNSU-SNVBAGLBSA-N 252.745 3.746 0 50 CHAA O=C(Nc1ccccc1Oc1ccccc1)C1CC1 461695 XBMOESNJHXVZIW-UHFFFAOYSA-N 253.301 3.827 0 50 CHAA CCOc1cc(-c2nc3cc(Cl)ccc3[nH]2)ccc1O 55183036 IGHPUEMLNUNTOI-UHFFFAOYSA-N 288.734 3.988 0 50 CHAA CC(C)=CCC[C@@H](C)NCC1CCN(C(=O)C(C)C)CC1 20778029 CBECSXWMTNOWJP-MRXNPFEDSA-N 294.483 3.606 0 50 CHAA C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O 402899 WKRLQDKEXYKHJB-KYJSFNMBSA-N 268.356 3.738 0 50 CHAA biogenic,in-vitro Clc1ccc(CN2CCC[C@H]2c2ccccn2)o1 215122665 CWUOZJVBNQFPDB-ZDUSSCGKSA-N 262.740 3.665 0 50 CHAA Fc1cc2ncnc(N3CCC[C@@H]4CCC[C@H]43)c2cc1F 230143633 XXQWQNKEUFFCOZ-ZUZCIYMTSA-N 289.329 3.677 0 50 CHAA CCOCCN1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 72126475 XCYRXWBQYVMAEC-HNNXBMFYSA-N 297.389 3.646 0 50 CHAA C[C@H]1C[C@@H](C)O[C@@H]1c1nc(-c2cccc3ncccc23)no1 329667153 LGDMZBOERYQSBW-RWSFTLGLSA-N 295.342 3.771 0 50 CHAA C=CC(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1 328594451 KYJYDKMGOREALQ-AWEZNQCLSA-N 297.402 3.509 0 50 CHAA CCc1cn[nH]c1[C@@H]1CCCN(C[C@@H]2CC=CCC2)C1 215924146 VKIFRHJNCNERMG-GDBMZVCRSA-N 273.424 3.508 0 50 CHAA Cc1nc(CNCc2ccc(F)cc2Cl)cs1 41011023 GWEBDBJTFAGTGL-UHFFFAOYSA-N 270.760 3.534 0 50 CHAA CCNCc1ccccc1Oc1cccc(OC)c1 34664389 WBIZJYQDRORCBH-UHFFFAOYSA-N 257.333 3.597 0 50 CHAA O=C(NCc1ccccn1)Nc1cccc2ccsc12 337323189 LNDFZZLZTVROCB-UHFFFAOYSA-N 283.356 3.618 0 50 CHAA Cc1ccc(C)c(NC(=O)N2CCC[C@H]2c2cc(C)no2)c1 47319487 IAHSFLJCKIFHIN-HNNXBMFYSA-N 299.374 3.969 0 50 CHAA CCOC(=O)CSc1ccc(Cl)c(Cl)c1 83866934 YFSRYTHGRPOIQT-UHFFFAOYSA-N 265.161 3.649 0 50 CHAA Cc1nc(C(C)C)sc1C(=O)N1Cc2ccccc2C1 92028400 VOAQZJCJNSPUOT-UHFFFAOYSA-N 286.400 3.731 0 50 CHAA FC(F)(F)CCc1nc(C2CC2)nn1Cc1ccccc1 95523854 QUQGXIBEIMLBFL-UHFFFAOYSA-N 295.308 3.699 0 50 CHAA CCn1nc(CC(C)C)cc1C(=O)N1CCCCCCC1 91997995 SJJOEXYMRGLEDF-UHFFFAOYSA-N 291.439 3.508 0 50 CHAA COC(=O)c1cc(F)cc(-c2cc(F)ccc2C)c1 97756990 BOCPANXGHWRSKY-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA CC[C@H]1CC[C@@H](c2nnc([C@H]3CCO[C@@H]3C(C)(C)C)o2)O1 299743591 LNGGWAGUHOZXTL-CYDGBPFRSA-N 294.395 3.618 0 50 CHAA C/C=C(\C)CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1 584904431 XQVHUDAFCAUCJH-YUTZCPGQSA-N 276.468 3.682 0 50 CHAA COc1ccc(Cl)cc1-c1ccnc(C)c1OC 952971801 LFHYUDNOKJBKQO-UHFFFAOYSA-N 263.724 3.728 0 50 CHAA CCCOc1ccc(NC(=O)c2ccccc2)cc1 3159124 WZXVSFJFYPMTCE-UHFFFAOYSA-N 255.317 3.728 0 50 CHAA O=C(O)c1cccc(-c2nc3ccccc3s2)c1 16545515 JGHJRMOIZBCSIN-UHFFFAOYSA-N 255.298 3.662 0 50 CHAA COC(=O)c1ccc(CNc2ccc3c(c2)CCC3)cc1 19913878 ZWMPRJRVJCTSOM-UHFFFAOYSA-N 281.355 3.574 0 50 CHAA CSc1ccc(/C=C2/SC(=S)N=C2O)cc1 2536878 SEIFTQHMDCKSIB-RMKNXTFCSA-N 267.400 3.738 0 50 CHAA Cc1nc2c(-c3cccc([S@@](C)(=N)=O)c3)cccc2o1 1875354809 PMDXDEGHMQZGGU-FQEVSTJZSA-N 286.356 3.839 0 50 CHAA C[C@@H]1CC[C@@](CO)(NCc2cccc(CC3CCC3)c2)C1 2325842199 RCCNBYGUVPVABC-DNVCBOLYSA-N 287.447 3.670 0 50 CHAA Cc1ncc2c(n1)CCC[C@@H]2NC/C=C/c1cccc(F)c1 885991210 ZHVMCIOKIMASDZ-YXMMZVCTSA-N 297.377 3.605 0 50 CHAA CCC[C@H](C)C(=O)Nc1nnc(C2CCCCC2)s1 249728 QUOSFWRFWKAFDT-JTQLQIEISA-N 281.425 3.961 0 50 CHAA COc1ccccc1C(=O)Nc1ccccc1Cl 311849 IFCPPJNDNGDESP-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA COc1cccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)c1 395380 KCRUFKGLTRNCCF-SMDDNHRTSA-N 263.337 3.822 0 50 CHAA CCCCc1ccc(S(=O)(=O)C(C)(C)C)cc1 2495461 WCOSFYRODOLJJR-UHFFFAOYSA-N 254.395 3.601 0 50 CHAA O=C(NCCCc1ccccc1)c1cccc(Cl)c1 2821399 LFBKYORLTAXUJQ-UHFFFAOYSA-N 273.763 3.703 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)N[C@H](C)[C@@H]2CCCO2)cc1 6698690 PCNRZEGSQOPSIY-ZENOOKHLSA-N 290.407 3.889 0 50 CHAA Cc1nc2c(C)cccc2c(O)c1CN1CCCC[C@H]1C 8714601 BKKMOZKDUDRLCS-CYBMUJFWSA-N 284.403 3.932 0 50 CHAA biogenic,in-vitro Cc1cc(OCCOc2ccccc2C(F)(F)F)ccn1 225543314 ZLPRSELPFFPAGS-UHFFFAOYSA-N 297.276 3.867 0 50 CHAA CC(C)Oc1ccc(Br)cc1Br 59027947 BMNQRZJRUDAOPS-UHFFFAOYSA-N 293.986 3.999 0 50 CHAA FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1 21302824 RYYMGPDAXCLXSL-UHFFFAOYSA-N 258.630 3.816 0 50 CHAA Cc1nccn1CCCN(C)[C@H]1CCCc2ccccc21 179502568 FRSARIZSKNABEM-SFHVURJKSA-N 283.419 3.591 0 50 CHAA Cc1nnc(-c2ccccc2-c2ccccc2CO)s1 67514495 HBUNAPIBFYJWBE-UHFFFAOYSA-N 282.368 3.673 0 50 CHAA C[C@H]1CN=C(Nc2ccc(OC(F)(F)Cl)cc2)S1 89639 YAZHGLWPZPDNGA-ZETCQYMHSA-N 292.738 3.758 0 50 CHAA Cc1cc([C@H](C)NC(=O)c2c(C)n[nH]c2C(C)C)c(C)o1 122761341 UNJCTNAVAAASLP-JTQLQIEISA-N 289.379 3.542 0 50 CHAA CC(C)Oc1ccccc1NC(=O)Cc1cccs1 31776433 ZEDLZDKBZCXMJM-UHFFFAOYSA-N 275.373 3.717 0 50 CHAA CCOCCN1CCC[C@H](CCc2ccc(F)cc2)C1 72129050 STLRMPZKJZXBCS-MRXNPFEDSA-N 279.399 3.507 0 50 CHAA O=C(O)CCC(=O)c1ccc2c(c1)Nc1ccccc1S2 71772889 HNVDRTRSANNZHB-UHFFFAOYSA-N 299.351 3.942 0 50 CHAA Cc1cnccc1CN(C)Cc1[nH]c2ccc(F)cc2c1C 215430224 YTMWFDJXUMHVBH-UHFFFAOYSA-N 297.377 3.951 0 50 CHAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC1CCCCC1 217907394 NIXRWAKIVVHSPX-LSDHHAIUSA-N 296.455 3.745 0 50 CHAA Cc1cscc1C(=O)Nc1ccc2[nH]ccc2c1 175883712 FRBXJNOCJHBYPN-UHFFFAOYSA-N 256.330 3.790 0 50 CHAA CCCCN1C(=O)C(C)=C(C)[C@@H]1N[C@@H]1CCC[C@@H](C)[C@H]1C 239046642 FVGXVARSBZSODC-BQGCOEIASA-N 292.467 3.706 0 50 CHAA Cc1nc(-c2ccc(CN(C)C)cc2)c2sccc2n1 1204598293 UHAREAVUGOGMBO-UHFFFAOYSA-N 283.400 3.728 0 50 CHAA CC(=O)c1c(Br)cc(F)cc1Br 263623092 DNWRFRSEIVQUSQ-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA FC(F)(F)c1ccccc1-c1nnc([C@H]2CCCCO2)o1 1331942066 RWPQZUKEGCUJCM-LLVKDONJSA-N 298.264 3.997 0 50 CHAA CC(C)(C)OC(=O)Nc1csc(C(F)(F)F)n1 44672376 YEMSBEFNJLAEFQ-UHFFFAOYSA-N 268.260 3.509 0 50 CHAA in-vitro CC(C)c1nnsc1CN1CCC[C@H]1c1ccco1 243893020 ANMXJYRGFKULOY-NSHDSACASA-N 277.393 3.592 0 50 CHAA CC(=O)N[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 85477457 ACMCSYHJIKRGGN-OAHLLOKOSA-N 277.726 3.705 0 50 CHAA in-vitro Cc1cc(N2CCC[C@@]3(CCC[C@H]3O)C2)nc2ccccc12 1704338336 RBSSUYCCWDSBED-MJGOQNOKSA-N 296.414 3.675 0 50 CHAA CC(=O)Nc1c(O)n2c3c(cc(C)cc13)C(C)=CC2(C)C 1740816712 QDPAPCRPJRHDFM-UHFFFAOYSA-N 284.359 3.766 0 50 CHAA Cc1c([C@H](C)NCC(C)(C)C)cnn1-c1ccccc1 12430997 GMFRTEGRTFLEDE-ZDUSSCGKSA-N 271.408 3.877 0 50 CHAA CC1(C(=O)N2CCC[C@H](CCc3ccccc3)C2)CC1 12592295 YIJABJWXORHPBU-MRXNPFEDSA-N 271.404 3.658 0 50 CHAA Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl 13146936 ZNJPBNVCQVDOJX-UHFFFAOYSA-N 256.907 3.572 0 50 CHAA Cc1cccc(CN2CCN(C3CCCCCC3)CC2)c1 19789419 IGTMRLPIFIPTNL-UHFFFAOYSA-N 286.463 3.835 0 50 CHAA CCCc1cc(C(=O)O)cc(CCC)c1OCC 2020745 HRFCIHYWDXONGU-UHFFFAOYSA-N 250.338 3.689 0 50 CHAA CC(=O)Nc1ccc(C(C)(C)C)cc1Br 76037 LBAQBLONJACVHG-UHFFFAOYSA-N 270.170 3.705 0 50 CHAA O=C(O)Cc1cccc(-c2ccc3occc3c2)c1 1242261702 BMTXUHUKXIBDOS-UHFFFAOYSA-N 252.269 3.727 0 50 CHAA Fc1ccnc(NC[C@@]23CCCC[C@H]2C3)c1Cl 2325826505 CTCIPNJCLJPPHR-ZANVPECISA-N 254.736 3.866 0 50 CHAA Cc1cc(Br)c(N)c(Br)c1Cl 152803 XBSGYHXODZBFBM-UHFFFAOYSA-N 299.393 3.756 0 50 CHAA Brc1ccc2c(c1)c1c3c(nccn32)CCC1 199997 CUDQJULJGAUJMH-UHFFFAOYSA-N 287.160 3.739 0 50 CHAA biogenic Cc1cc(C)cc(NS(=O)(=O)c2ccc(Cl)cc2)c1 246334 ZHNSHJWPOXIUPM-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA COc1ccccc1[C@@H]1N=C(c2ccccc2)C(C)(C)N1O 300230 XSUBOPBMJWOHLF-QGZVFWFLSA-N 296.370 3.667 0 50 CHAA Cc1c(C=O)c2ccccc2n1CCOc1ccccc1F 317495 ROCRNIAZIISJEO-UHFFFAOYSA-N 297.329 3.980 0 50 CHAA NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 343159 RBKRWLQTHPKCSM-UHFFFAOYSA-N 277.776 3.731 0 50 CHAA CC(C)NC(=O)N(c1ccccc1)c1ccccc1 1640141 FFGAIZYREGLOLX-UHFFFAOYSA-N 254.333 3.943 0 50 CHAA Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1C 3908411 VETPWJIYZLGEPA-UHFFFAOYSA-N 282.299 3.804 0 50 CHAA Cc1cc(C)n(C(=O)/C=C/c2ccc(Cl)cc2)n1 4671463 WQPIPWXDZCGVSB-VMPITWQZSA-N 260.724 3.507 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccc(F)cc1F 6741370 QGPQLXNHPQBKJJ-UWVGGRQHSA-N 268.307 3.760 0 50 CHAA CCCc1[nH]nc2c1C(=O)C[C@@H](C[C@H](C)SCC)C2 7036715 KCQABYFXRIFZCU-QWRGUYRKSA-N 280.437 3.639 0 50 CHAA C[C@H](NC(=O)c1cncs1)c1ccc2c(c1)CCCC2 9256086 DXPXRKJTUBPCLQ-NSHDSACASA-N 286.400 3.513 0 50 CHAA CC(C)C(=O)Nc1cccc(NC(=O)C2CCCCC2)c1 9231687 CZBGHYROTKKTPW-UHFFFAOYSA-N 288.391 3.800 0 50 CHAA CC[C@H](C)Oc1cccc(NC(=O)c2ccco2)c1 9269941 LRCJVWPPZCUVEQ-NSHDSACASA-N 259.305 3.709 0 50 CHAA C[C@H](C1CC1)n1ncc2[nH]c(-c3cc(F)cc(F)c3)nc21 20862213 AEDRZERQTSWRPR-MRVPVSSYSA-N 288.301 3.676 0 50 CHAA COc1cccc2c1OCC(c1nc3ccccc3n1C)=C2 63871341 AETOZMKQOIWQSE-UHFFFAOYSA-N 292.338 3.515 0 50 CHAA CCN(C(=O)c1noc2c1CCCCC2)c1ccccc1 20608694 JJQWAPDZBBSFAO-UHFFFAOYSA-N 284.359 3.610 0 50 CHAA C[C@H](c1cccc(-c2ccc3[nH]cnc3c2)c1)N(C)C 67955014 RYEVMGRASAMQJR-GFCCVEGCSA-N 265.360 3.853 0 50 CHAA CCOC(=O)C(F)(F)Sc1nc2ccccc2s1 1403888 COYIZUJJZOZMQU-UHFFFAOYSA-N 289.328 3.544 0 50 CHAA O=C(Nc1ccncc1)c1occc1-c1ccc(F)cc1 152263741 IQQIYISTRMGAPR-UHFFFAOYSA-N 282.274 3.733 0 50 CHAA COc1ccccc1[C@@H]1CC(O)=Nc2c1cnn2C(C)C 71283372 NJJDQOBFKZGOJW-LBPRGKRZSA-N 285.347 3.596 0 50 CHAA CC(C)c1ncsc1C(=O)N1CC(C)(C)[C@H]1C1CC1 336293438 PQVNTJHJVSJRCU-CYBMUJFWSA-N 278.421 3.527 0 50 CHAA CNc1nc(Nc2cccc(F)c2)nc2ccccc12 41146518 OAJIKGUCVKULCQ-UHFFFAOYSA-N 268.295 3.554 0 50 CHAA Cc1nnc(-c2ccc(CCOc3ccccc3)cc2)o1 82107921 RDAFSVZCWCNYPL-UHFFFAOYSA-N 280.327 3.667 0 50 CHAA CCC(CC)N[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 238180008 ZLXWNJLYNFKZQV-HDJSIYSDSA-N 284.444 3.601 0 50 CHAA S=C(NCC[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1ccccc1 606428345 GKSFBTGQEWMXRT-MELADBBJSA-N 272.417 3.575 0 50 CHAA CC(C)[C@@H]1CN(Cc2cnc3n2CCC3)c2ccccc21 668076607 QWZVAIKXSQYKJT-INIZCTEOSA-N 281.403 3.589 0 50 CHAA CC(C)(C)C1CC(NCc2ccccc2-n2cccn2)C1 583335364 MFGRNVHQFNGZDX-UHFFFAOYSA-N 283.419 3.787 0 50 CHAA FC(F)(F)c1cc(Br)cnc1Cl 38537674 KPIJBKHHJXXREK-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA in-vitro CN(C)CCC(=O)c1ccc(-c2cccs2)s1 2518852 FUJFRXHAUZNVHX-UHFFFAOYSA-N 265.403 3.611 0 50 CHAA CNCC/C=C1\c2ccccc2COc2ccccc21 2035741 HVKCEFHNSNZIHO-MHWRWJLKSA-N 265.356 3.620 0 50 CHAA in-vitro CC[C@H]1CCC[C@H](CNc2ccc(C(=O)NC)cc2)C1 225511825 XRNHNXSTUVYKRM-KBPBESRZSA-N 274.408 3.675 0 50 CHAA CC(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1 5481029 CWYVWPVSLAOQJX-UHFFFAOYSA-N 276.286 3.535 0 50 CHAA O=c1cc(-c2ccccc2)[nH]c2c(Cl)cccc12 5647150 FKESBVHFFXMUOC-UHFFFAOYSA-N 255.704 3.849 0 50 CHAA O=C(NCc1csc(-c2ccccc2)n1)C1CCCC1 13323314 RPKCXRZHXDUAKD-UHFFFAOYSA-N 286.400 3.617 0 50 CHAA CCOC(=O)c1cccnc1-c1nc2ccccc2s1 6760018 WKIIJLFMMBTESG-UHFFFAOYSA-N 284.340 3.535 0 50 CHAA O=C(Nc1ccnc2ccc(Cl)cc12)c1cccnc1 12324705 PMQDKGJMGUZTPQ-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA C[C@@H](CNC(=O)c1cc[nH]c1C1CC1)c1ccc(F)cc1 339816140 DXFPZFCZEMIHIT-NSHDSACASA-N 286.350 3.565 0 50 CHAA CN(C)c1cccc(OC[C@@H](O)c2cccc(Cl)c2)c1 153995949 LSRBFVZUHYSREK-MRXNPFEDSA-N 291.778 3.518 0 50 CHAA Nc1c(Cl)ccnc1-c1cncc2ccccc12 2325854943 ARABXSUVTHXMBU-UHFFFAOYSA-N 255.708 3.532 0 50 CHAA O=c1c2cccn2ccn1Cc1ccc(C2CCCC2)cc1 2325863983 BYJJTYXDFDVKJG-UHFFFAOYSA-N 292.382 3.807 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)cc1 122854 MBMUVLLITGREQV-QGZVFWFLSA-N 296.370 3.672 0 50 CHAA O=C(c1ccccc1Cl)N1CCCc2ccccc21 126070 VKBCMYJCRQVZFR-UHFFFAOYSA-N 271.747 3.933 0 50 CHAA c1cc(Nc2ncnc3sc4c(c23)CCCC4)ccn1 198596 MKOIGXNFXWPEKR-UHFFFAOYSA-N 282.372 3.709 0 50 CHAA CC1CCN(CCCCOc2ccc(F)cc2)CC1 2190768 VYCMYYFJDHUVGH-UHFFFAOYSA-N 265.372 3.717 0 50 CHAA COc1c(F)ccc(-c2ocnc2CC2CC2)c1F 2356153577 MSUZQQAWPVRFGQ-UHFFFAOYSA-N 265.259 3.581 0 50 CHAA CCCCNCCCOc1ccc2ccccc2c1 2902184 XIZNMAWAFKDPLN-UHFFFAOYSA-N 257.377 3.998 0 50 CHAA CC(C)CCC[C@@H](C)CCOC(=O)CN1CCCCC1 2911200 LWOLFMVSELLFPY-MRXNPFEDSA-N 283.456 3.868 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Nc1cccnc1 6714781 LLTNCVXXIZHRJX-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA Cc1cccc(CC(=O)NCc2ccc(Cl)cc2)c1 6742102 YHBYZULEZAYKMD-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA C[C@@]1(CNc2cnc3cc(F)c(F)cc3n2)CCCS1 343854283 QMERMKTUUCEPTB-AWEZNQCLSA-N 295.358 3.606 0 50 CHAA CCc1noc(-c2oc3c(C)c(C)ccc3c2C)n1 77490099 JWFWPLCVNSKNGA-UHFFFAOYSA-N 256.305 3.970 0 50 CHAA CCc1ccc(-c2nccn2[C@@H](C)c2ccco2)nc1 72429418 IIJSCAMCRHAUNG-LBPRGKRZSA-N 267.332 3.710 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccc(C(C)C)nn2)cc1 426420257 RTBAKYNDURTVFJ-LBPRGKRZSA-N 256.349 3.974 0 50 CHAA CC(C)c1nc(CN2CCCC[C@H]2c2nccs2)co1 97360190 ULLUUVODSVOIHJ-ZDUSSCGKSA-N 291.420 3.982 0 50 CHAA CCn1ccc(CN2CCCCC[C@@H]2c2ccco2)n1 244633431 GCWMDIDOCBQRTR-OAHLLOKOSA-N 273.380 3.613 0 50 CHAA O=Cc1c(Cl)cc(C(F)(F)F)cc1Br 148563858 QKZMNFUCJMHOPS-UHFFFAOYSA-N 287.462 3.934 0 50 CHAA Cc1cc(NC(=O)CC2CCC(F)(F)CC2)sn1 629968300 ZRDJRMCRCBGPSE-UHFFFAOYSA-N 274.336 3.606 0 50 CHAA CC1(C)CSCCN1CCCc1cccc(F)c1 170616700 MCZBNXNQCBWIKV-UHFFFAOYSA-N 267.413 3.586 0 50 CHAA N=C(NOCc1ccccc1Cl)c1cccc(F)c1 725794027 ZVHJJBNXPHKFOO-UHFFFAOYSA-N 278.714 3.526 0 50 CHAA COc1ccc(C2(CC(=O)O)CCC(F)(F)CC2)cc1 1772718261 BSOQJNPBBLFRKW-UHFFFAOYSA-N 284.302 3.617 0 50 CHAA Cc1ccc(N[C@H]2CCCN(C(=O)C3=CCCC3)C2)cc1C 12449206 GYIDGFXXKGTVON-SFHVURJKSA-N 298.430 3.817 0 50 CHAA Cc1cnc(NC(=O)c2csc3ccccc23)s1 13329789 ZGRKQEXKEGGKFB-UHFFFAOYSA-N 274.370 3.919 0 50 CHAA Cc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1 13522557 PWUDYAOGGOOYEC-UHFFFAOYSA-N 281.384 3.964 0 50 CHAA CC(C)c1nocc1C(=O)NC1CC(C2CCCCC2)C1 952994778 OSJCJFSHRUMITI-UHFFFAOYSA-N 290.407 3.887 0 50 CHAA O=C(Nc1csc(Cl)c1)C12CCC(CC1)C2 1875261661 MQPKKYGCQGOVSH-UHFFFAOYSA-N 255.770 3.920 0 50 CHAA CCCO[C@H]1CCCN(Cc2ccc(CC)s2)C1 952988778 SCMYKRGOEACCHK-ZDUSSCGKSA-N 267.438 3.702 0 50 CHAA Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 306649 AKKYTLCZDDZBHD-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA C[C@@H](N[C@@H]1CCCC12CC2)c1nc(-c2cccs2)no1 2325760453 RYEMSBJUBSPQFW-ZYHUDNBSSA-N 289.404 3.781 0 50 CHAA Cn1nnc2ccc(-c3csc(C(F)F)c3)cc21 2325862641 AWJDKBAUEVJCFO-UHFFFAOYSA-N 265.288 3.634 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1 49260 IYJLJJIRPLWNTG-UHFFFAOYSA-N 288.350 3.601 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1 121318 DHWRCPDVZHVFHM-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA COc1ccccc1CC(=O)Nc1ccc(C)c(Cl)c1 121815 LPSLPISXUOSNMQ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA Cc1ccccc1OCC(=O)NC1CCCCCCC1 326676 DWVLFOTVBQJILO-UHFFFAOYSA-N 275.392 3.603 0 50 CHAA O=C(NCCc1ccccc1)Nc1ccccc1Cl 396491 DBIVUTJOGLRTCG-UHFFFAOYSA-N 274.751 3.704 0 50 CHAA Cc1cccc(C)c1NC(=O)NCCc1ccccc1 398228 JZPGABSPVPXLIY-UHFFFAOYSA-N 268.360 3.668 0 50 CHAA Cc1occc1C(=O)N1c2ccc(F)cc2CC[C@H]1C 474047 ARRZFXHOIQBLOV-SNVBAGLBSA-N 273.307 3.709 0 50 CHAA CCOc1ccc(C(=O)NC2CCCCC2)cc1Cl 2868714 KWWUDTRIUGOFLM-UHFFFAOYSA-N 281.783 3.801 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(Cl)nc1 4542152 BTJXHSOORUYCNF-UHFFFAOYSA-N 260.724 3.550 0 50 CHAA COCCNCc1ccc(-c2cccc(Cl)c2C)o1 4942932 ATZZLNLBQFOGIU-UHFFFAOYSA-N 279.767 3.644 0 50 CHAA COc1cccc(-c2noc(-c3c(F)cccc3F)n2)c1 6701913 BHXJQPRRVPOSJC-UHFFFAOYSA-N 288.253 3.690 0 50 CHAA COc1ccc(CNCc2c(F)cccc2Cl)cc1 6730316 POULVBKTXAYZIM-UHFFFAOYSA-N 279.742 3.778 0 50 CHAA CC[C@@H](C)N(Cc1ccncc1)Cc1ccccc1C(=O)O 55198573 LOHKIXIDGNXKCF-CQSZACIVSA-N 298.386 3.581 0 50 CHAA OC[C@H]1CC[C@H](N[C@H]2CCSc3ccc(F)cc32)CC1 121334341 PIDBRROANDWCTC-LNSITVRQSA-N 295.423 3.503 0 50 CHAA CC(C)c1nc(CN2CCCC[C@@H]2c2cccnc2)co1 215160153 NZWSXICDASRFQJ-MRXNPFEDSA-N 285.391 3.920 0 50 CHAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](c1ccccc1)N2 2784441 DXMONELFPBAGKF-NWDGAFQWSA-N 263.291 3.555 0 50 CHAA CC[C@@]1(C)C[C@@](CC(=O)O)(c2ccc(C)cc2)CCO1 4951075 JIZLCLRKAOQRQP-DLBZAZTESA-N 276.376 3.687 0 50 CHAA biogenic O=C(c1ccc[nH]1)N1CCCC[C@H]1c1ccc(F)cc1 77470434 NDNUNQQANSCVSN-HNNXBMFYSA-N 272.323 3.521 0 50 CHAA CN(C)CC[C@@H]1CCCCN1Cc1cc(F)cc(Cl)c1 72477529 FDXONPFRXQMYGY-INIZCTEOSA-N 298.833 3.785 0 50 CHAA Fc1ccc([C@@H]2CCN(Cc3ccsc3)C2)cc1 72424691 MZSIFJPAYOCIJZ-CQSZACIVSA-N 261.365 3.877 0 50 CHAA Cc1[nH]ccc1C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1 175397450 GVNPJHXBFNJKME-VIFPVBQESA-N 296.292 3.833 0 50 CHAA COC(=O)c1ccc(-c2cc(C)ccc2F)cc1F 97757186 UHOYVULHHOMRNG-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA CCN(CCc1cccc(C(=O)OC)c1)Cc1ccccc1 96027696 TZKVCZKSNRNJPK-UHFFFAOYSA-N 297.398 3.538 0 50 CHAA COc1ccc(F)c(CN[C@@H](C)c2ccc(C)o2)c1 294101348 MJLHMLTXMXFEKV-NSHDSACASA-N 263.312 3.587 0 50 CHAA CC(C)(C)NC(=O)c1c(Cl)cccc1C(F)(F)F 261493753 IOZMJDGYEKAKLJ-UHFFFAOYSA-N 279.689 3.887 0 50 CHAA CCCCNC(=O)c1cc(C[C@@H](C)c2ccccc2)no1 299765163 JLBQVAFKBBWVHT-CYBMUJFWSA-N 286.375 3.551 0 50 CHAA C[C@@H](C1CC1)n1cc(NC(=O)c2ccc3cc[nH]c3c2)cn1 186419543 RIPREIQFHFWEHC-NSHDSACASA-N 294.358 3.588 0 50 CHAA CC[C@@H]1CCC[C@@H]1N[C@@H](C)C(=O)Nc1ccc(C)cc1C 170616765 PZTJABGYETUPEC-UXLLHSPISA-N 288.435 3.799 0 50 CHAA CCCn1nc(C)nc1[C@]1(c2cccs2)CC1(C)C 1857667290 KOSZLUBJUWBDST-OAHLLOKOSA-N 275.421 3.774 0 50 CHAA O[C@H]1CCN(Cc2ccc3ccccc3c2)[C@@H](C2CC2)C1 1772710710 DHOZAMZUBMZXIU-RBUKOAKNSA-N 281.399 3.575 0 50 CHAA CCN1CCn2c3c(c4cccc(C)c42)CCC[C@@H]31 5073505 IACMCONNVAWCFT-HNNXBMFYSA-N 254.377 3.663 0 50 CHAA Cc1cc([C@H](N)C(C)(C)C)ccc1Br 162852590 BMTSNVTZZDHDAA-NSHDSACASA-N 256.187 3.803 0 50 CHAA COc1cc(CSCC[C@@H]2CC[C@@H](C)O2)ncc1C 1875298461 BGSFPZDEUNYWSJ-OCCSQVGLSA-N 281.421 3.589 0 50 CHAA COc1ccc(CNCCc2cccc(Cl)c2)cc1 19720859 RQYRWDOJDPZEPG-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA O=C(O)c1cc(-c2ccc(Cl)cc2)ccc1F 38068112 XFDPZBMURWRFGE-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro FC(F)(F)c1cccc2c(N3CCCC3)ccnc12 38536980 QBELIDNIHJNJQQ-UHFFFAOYSA-N 266.266 3.854 0 50 CHAA in-vitro O=C(CSc1nc2ccccc2o1)OCc1ccccc1 60886 UKUMXIWZUHRRLF-UHFFFAOYSA-N 299.351 3.663 0 50 CHAA CCSc1nnc(-c2cccnc2)n1Cc1ccccc1 264356 QJNDVDONLOFQNJ-UHFFFAOYSA-N 296.399 3.500 0 50 CHAA C[C@@H](NC(=O)C(C)(C)C)c1ccc(Br)cc1 439384 ZLUNJWQJXQFSAM-SECBINFHSA-N 284.197 3.672 0 50 CHAA CC[C@H](C(=O)Nc1ccc(OC)cc1OC)c1ccccc1 442393 OAWUTBXRCVTLMP-HNNXBMFYSA-N 299.370 3.836 0 50 CHAA COc1ccccc1CNC(=O)c1ccc(C)cc1Cl 457911 QBGMSMPSFLGKOB-UHFFFAOYSA-N 289.762 3.587 0 50 CHAA CC(C)CC(=O)Nc1ccc(N2CCC(C)CC2)cc1 559765 GHJYUSLXYLCFSV-UHFFFAOYSA-N 274.408 3.908 0 50 CHAA O=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1 1286873 IBTKKAWZAUACSX-UHFFFAOYSA-N 291.310 3.585 0 50 CHAA Cc1cccc(Nc2nc(C)c3c(n2)C[C@@H](C)CC3=O)c1 2363644 JTGXOSPGKLNKFN-LLVKDONJSA-N 281.359 3.602 0 50 CHAA Clc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 2356168069 OEKVQTZVZWWRRX-UHFFFAOYSA-N 282.174 3.978 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)c1cc(C2CC2)on1 3908731 XIKMZCMDNVRRPB-UHFFFAOYSA-N 296.248 3.823 0 50 CHAA CC[C@H](Oc1ccc(-c2ccc(C)cc2)cc1)C(=O)OC 4056184 OCPWQFCWJYFFQL-KRWDZBQOSA-N 284.355 3.992 0 50 CHAA c1ccc(-c2ccc(CNCc3cccnc3)o2)cc1 4414794 NMIMXKTXHQPLTK-UHFFFAOYSA-N 264.328 3.631 0 50 CHAA Nc1ncc(Sc2ccc(Br)cc2)s1 8730245 OZSLQISXRKZGHR-UHFFFAOYSA-N 287.207 3.639 0 50 CHAA O=Cc1cc(Cl)c(Br)cc1Cl 67802598 OTZMLLOKGOGAGO-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA Cc1cc(Br)cc(Br)c1F 63339584 FGAFUBIRVFOJQI-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA CC1(CCCCSC2=Nc3ccccc3C2)OCCO1 328595694 AVGPBKWBVXGAPW-UHFFFAOYSA-N 291.416 3.939 0 50 CHAA O=C(O)CCCN(c1ccccc1)c1ccccc1 32918576 SWUJAUCPZSQJPJ-UHFFFAOYSA-N 255.317 3.690 0 50 CHAA CCC[C@@H](c1ccccc1)n1ccnc1-c1nccn1C 71416092 CYUGMXNUZUKLSY-HNNXBMFYSA-N 280.375 3.673 0 50 CHAA Clc1nc(-c2cccc(Br)c2)ns1 43220550 RWJHZWBPBSWEOO-UHFFFAOYSA-N 275.558 3.621 0 50 CHAA CN(C)C(=O)c1ccccc1/C=C/C1CCCCC1 426420486 WARBIHZPDSXWDG-OUKQBFOZSA-N 257.377 3.982 0 50 CHAA CC[C@H](C)c1ccc([C@H](CC)NC(=O)[C@H]2CCCO2)cc1 239121172 JLUUSXYQFJQHRS-RRQGHBQHSA-N 289.419 3.946 0 50 CHAA CC(C)c1nnsc1CN1CC[C@@H]1c1cccs1 240499978 NPYKXPPFLNJVJE-SNVBAGLBSA-N 279.434 3.670 0 50 CHAA Cc1cc(O)c(F)c(OCc2ccccc2)c1F 261494040 OJDYNSNXEWVFHL-UHFFFAOYSA-N 250.244 3.558 0 50 CHAA Cc1cc(Cl)ccc1OCCN(C)C(=O)[C@H]1CC1(C)C 952991810 STHAYLQHKUQLIH-CYBMUJFWSA-N 295.810 3.532 0 50 CHAA COc1ccc(C(=O)COc2ccc(C)c(C)c2)cc1 353654 OARCRTFUOJEBCV-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA Cc1ccc(CNC(=O)Nc2ccccc2C)cc1 6727052 YOCCDBVSXDQVRU-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA Cc1ccc(Nc2ncc3c(n2)C[C@H](C)CC3=O)cc1C 19957345 BVCITABAYKSHIA-JTQLQIEISA-N 281.359 3.602 0 50 CHAA Clc1ccc2[nH]c(COc3ccccc3)nc2c1 13119449 ZZLSURCVZHTTQF-UHFFFAOYSA-N 258.708 3.795 0 50 CHAA O=Cc1cc(Cl)ccc1OCc1ccccc1F 2558301 VQGLLNFLRDGROY-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro CCC[C@@H]1C[C@H]1NC(=O)c1oc2ccccc2c1C 225431498 WOZNEIYPNKWGEO-DGCLKSJQSA-N 257.333 3.660 0 50 CHAA Oc1cccc(CN[C@H]2CCCc3occc32)c1Cl 294305179 XEVYRCHXDSTKHJ-LBPRGKRZSA-N 277.751 3.806 0 50 CHAA Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 123091 YDWMXPAZFFSOJJ-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA CCCc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 128401 RRQNPEYSNHFZFY-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA CCCC(=O)Nc1c(-c2cccs2)nc2ccccn12 377172 CZXYJHLBFLETIF-UHFFFAOYSA-N 285.372 3.801 0 50 CHAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(F)c1 382698 IFNUTLDIEOMUOH-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA COc1ccc(C(=O)CCC(=O)Nc2cccc(C)c2)cc1 451029 KTDYTZPRQXQSDB-UHFFFAOYSA-N 297.354 3.605 0 50 CHAA CCOc1ccc2ccccc2c1C(=O)Nc1ccncc1 1053626 OOGOZYXHYFVVMV-UHFFFAOYSA-N 292.338 3.886 0 50 CHAA CC[C@@H](C(=O)NCc1cccs1)c1ccccc1 1056545 YUKTTWXFFFNHKL-CQSZACIVSA-N 259.374 3.558 0 50 CHAA Cc1ccc(C)c(OCCCCN2CCCCC2)c1 2896511 HTEOMBFNAVXZJZ-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1 3908515 ZPRCKJWVTKSJGL-UHFFFAOYSA-N 299.157 3.788 0 50 CHAA C[C@@H]1CCCN(CCOc2cccc(C(F)(F)F)c2)C1 4907452 SFIRIVJTEQKOBT-GFCCVEGCSA-N 287.325 3.816 0 50 CHAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCNC1 67724911 BTRIJDPLCDTEHD-HNNXBMFYSA-N 283.346 3.675 0 50 CHAA CCCCc1cccc(I)c1 65356428 OEZDHAXOVPQBTO-UHFFFAOYSA-N 260.118 3.634 0 50 CHAA C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(Cl)nc1 252203647 WUAGWUIINBDNQX-NQBHXWOUSA-N 278.783 3.528 0 50 CHAA Cc1ccc([C@H]2CN(C)C[C@@H]2C(=O)c2ccc(F)cc2)cc1 5617834 BYKGNHGDMQKYEE-MSOLQXFVSA-N 297.373 3.662 0 50 CHAA CC(C)=C1CC[C@@]2(C1)C(=O)CCC1=C2CCCC1=O 33706613 ZYMAKURCYVJNLW-KRWDZBQOSA-N 258.361 3.906 0 50 CHAA CCOC(=O)CCCCN1CC(C)(C)[C@@H]1c1cccs1 241383288 MTZMWZZCGMWWRT-HNNXBMFYSA-N 295.448 3.864 0 50 CHAA Nc1ccc(-c2ccccc2)cc1I 135955577 NBGAGEUWEYBRSR-UHFFFAOYSA-N 295.123 3.540 0 50 CHAA Cc1ccc2oc(N3CCC4(CCOCC4)CC3)nc2c1 286361441 CKIYLYAHBYKJRB-UHFFFAOYSA-N 286.375 3.533 0 50 CHAA Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1 97840675 QGTXCPHGCRGQQA-UHFFFAOYSA-N 260.337 3.943 0 50 CHAA CCC[C@@H](O)c1ccc(-c2ccc(OC)nc2)cc1 96138535 GEUWHCMZOCLWHA-OAHLLOKOSA-N 257.333 3.591 0 50 CHAA CCCCS[C@H](C)C(=O)N1C[C@H](C)CCC[C@H]1C 252517104 ZPRQYCJUFYXYGB-MGPQQGTHSA-N 271.470 3.945 0 50 CHAA CC(C)c1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1 299785367 YIIDRPZAQGWZKR-XHSDSOJGSA-N 297.402 3.886 0 50 CHAA CCCc1cc(CNC(=O)c2cccc3cc(C)oc23)on1 670441123 LZPYTCOWQNQBBA-UHFFFAOYSA-N 298.342 3.612 0 50 CHAA N[C@H](C1CCCCCC1)C1(O)CCCCCCC1 958528177 KRKKBOWSWFCMRW-OAHLLOKOSA-N 253.430 3.760 0 50 CHAA Cc1[nH]c2ccccc2c1NC(=O)c1ccnn1C(C)C 585130490 RRSSAGLIIOYINW-UHFFFAOYSA-N 282.347 3.506 0 50 CHAA CC(C)[C@H](CO)CNc1ccc2cc(Cl)ccc2n1 1506396534 TWJNAMHDPOKPPC-LBPRGKRZSA-N 278.783 3.565 0 50 CHAA Cn1nccc1CN(Cc1cccc2ccccc12)C1CC1 1506431562 PFMMQVMAFCYDKC-UHFFFAOYSA-N 291.398 3.738 0 50 CHAA Cc1ccc(SCCCN(C)c2ccnc(C)n2)cc1 1704353941 PNIYKGLKBLSFMI-UHFFFAOYSA-N 287.432 3.712 0 50 CHAA CCC[C@@H](C)NC(=O)c1ccc(C(F)(F)F)cc1 5310790 JEAUGRWLNJVYKU-SECBINFHSA-N 259.271 3.624 0 50 CHAA c1ccc(-c2ccc(OCCCCn3cncn3)cc2)cc1 5013424 DOQZJHRVFBMVPH-UHFFFAOYSA-N 293.370 3.804 0 50 CHAA O=C(NCc1ccc(C(F)(F)F)cc1)C1CCCCC1 5750493 SBBYJXNUEMERBC-UHFFFAOYSA-N 285.309 3.902 0 50 CHAA Cc1cc(C)c(NC(=O)c2ccc(N(C)C)cc2)c(C)c1 30385 YLGCJACLHFYKKL-UHFFFAOYSA-N 282.387 3.930 0 50 CHAA C[C@@H]1CN=C(Nc2ccc(OC(F)(F)Cl)cc2)S1 89643 YAZHGLWPZPDNGA-SSDOTTSWSA-N 292.738 3.758 0 50 CHAA COc1ccc(-n2nc3c(ccc4ccccc43)c2N)cc1 337321 QSOUEZPGEZANDZ-UHFFFAOYSA-N 289.338 3.770 0 50 CHAA Oc1cccnc1Sc1cccc(C(F)(F)F)c1 481384 VYSNJZIAYAHDLB-UHFFFAOYSA-N 271.263 3.957 0 50 CHAA CSc1nc2ccccc2n1CCOc1ccccc1 181722 BDVGPDALORHBRJ-UHFFFAOYSA-N 284.384 3.837 0 50 CHAA O=C(NCCc1ccccc1)c1ccc(Cl)cc1Cl 363350 SHNULSZFUVUWNH-UHFFFAOYSA-N 294.181 3.966 0 50 CHAA COc1ccccc1C[C@@H](C)N(C)CCc1ccccc1 757746 HNFJBPDQKAZBMI-MRXNPFEDSA-N 283.415 3.801 0 50 CHAA O=C(Nc1cccc2ccccc12)[C@H]1CCCC[C@H]1C(=O)O 2729139 IJHXQOHCEWIYQS-LSDHHAIUSA-N 297.354 3.669 0 50 CHAA CCC(=O)Nc1cccc(OC(=O)c2ccc(C)cc2)c1 8723001 VAVLSSLSCFFPQZ-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA Cc1c(Cl)cccc1-n1ccnc1-c1cccnc1 67842117 ZAQXNJKZBJPHEW-UHFFFAOYSA-N 269.735 3.896 0 50 CHAA CCCN(CC1CC1)[C@H](C)CCc1ccc(O)cc1 221645 LJEFYDVGYRCRLR-CQSZACIVSA-N 261.409 3.835 0 50 CHAA C[C@@H](c1ccco1)N(C)Cc1ccccc1-n1cccn1 131027674 PQZUINMNXJLKLR-AWEZNQCLSA-N 281.359 3.658 0 50 CHAA O=C1CCCCCN1Cc1ccc(F)c(C(F)(F)F)c1 95506577 FMKVNBDNNRPQNG-UHFFFAOYSA-N 289.272 3.747 0 50 CHAA O=C(C[C@H]1CC1(F)F)NCC1(c2ccc(Cl)cc2)CC1 534666240 CUNLWYPRGTWHIF-NSHDSACASA-N 299.748 3.533 0 50 CHAA CCC(C)(C)OCc1ccccc1NC1CCN(C)CC1 408514027 AUHFKAZVWIPWEP-UHFFFAOYSA-N 290.451 3.898 0 50 CHAA O=C(Nc1cc(Cl)ccc1Cl)c1cccnc1 29313 RUEBSGYRVRLKQV-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1 461751 AOJXFYJOWQBGRS-GOFCXVBSSA-N 297.373 3.976 0 50 CHAA CC[C@]12C[C@@H]1CN(C(=O)c1cccc3cc(C)oc13)C2 1800410677 AGRWCXDOPAKVMM-CXAGYDPISA-N 269.344 3.613 0 50 CHAA Cc1ccc(Cl)cc1-c1cccc(CC(=O)O)c1 718319191 PBFSNHMWVNBDHM-UHFFFAOYSA-N 260.720 3.943 0 50 CHAA FC(F)(F)c1n[nH]c(-c2ccccc2)c1Br 4242113 OBKUMDOWKMRFPB-UHFFFAOYSA-N 291.070 3.858 0 50 CHAA in-vitro c1cncc([C@H](c2c[nH]c3ccccc23)N2CCCC2)c1 1775970446 BRCUXDIXLDZNAK-GOSISDBHSA-N 277.371 3.748 0 50 CHAA O=C(O)c1ccc(CN2CCC3(CCCCC3)C2)cc1F 385056133 XKJSPKWKNBUCSQ-UHFFFAOYSA-N 291.366 3.680 0 50 CHAA CCOc1ccc(C(=O)Nc2cnc3c(c2)CCC3)cc1C 1875257679 BJGDSCIWFKNWKA-UHFFFAOYSA-N 296.370 3.530 0 50 CHAA COc1cccc(Oc2nc3ccc(F)cc3n2C)c1 1875326462 CYHLDYIDFIXLKR-UHFFFAOYSA-N 272.279 3.513 0 50 CHAA CN1CCC[C@H](CNc2ccc3cc(Cl)ccc3n2)C1 823770585 CDUHHLUQWDCLSU-GFCCVEGCSA-N 289.810 3.642 0 50 CHAA Cc1cc(CNC(=O)c2ccc(F)cc2)c2ccccc2n1 4623108 ZSUFFPGKUOOCFD-UHFFFAOYSA-N 294.329 3.612 0 50 CHAA Cc1cc(CN2CCC[C@@H]2c2c(F)cccc2Cl)n[nH]1 2325854395 BQSRUCNDWPLYQQ-CQSZACIVSA-N 293.773 3.848 0 50 CHAA COc1cccc(-c2nc(-c3ccc(C)cc3)no2)c1 218449 KMUCNUYKVASIRN-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA COc1ccc(-c2cc3c4cccn4ccn3c2)cc1 245580 ZZFFJSDEPZPAGH-UHFFFAOYSA-N 262.312 3.868 0 50 CHAA COc1ccc(NC(=O)c2cccc(Cl)c2)cc1 361982 OASYJKCQPDJQQR-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCOC(=O)c1c(N)sc2c1CCCCCCC2 373725 RXTAXYUBDXFEKC-UHFFFAOYSA-N 267.394 3.556 0 50 CHAA CC(=O)Nc1cc(Cl)c2c(c1)Cc1ccccc1-2 399227 AAZCQTVPDLDJEW-UHFFFAOYSA-N 257.720 3.870 0 50 CHAA Cc1ccc2[nH]cc(CCNC(=O)c3ccc(F)cc3)c2c1 2205376 GLAVBHOLRWJARQ-UHFFFAOYSA-N 296.345 3.588 0 50 CHAA CCCCC(=O)Nc1cccc(NC(=O)CC(C)C)c1 2831144 XWLXZDBQSOUXJM-UHFFFAOYSA-N 276.380 3.800 0 50 CHAA CCC(=O)c1ccc(OCCCNC2CCCC2)cc1 2845123 POGLIGNUOAMDBT-UHFFFAOYSA-N 275.392 3.580 0 50 CHAA Cc1ccc(C)c(OCCCCCN2CCCC2)c1 2894229 INRLCISASODGLR-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA CCCCCC[C@@H](C)S(=O)(=O)c1ccccc1 3132719 PNIHDTDKDYLWPI-CYBMUJFWSA-N 254.395 3.819 0 50 CHAA Cc1cnc(NC(=O)c2cc3c(s2)CCCC3)s1 3334269 UQKRMIKKSKLTTE-UHFFFAOYSA-N 278.402 3.644 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 3427760 BNDULEGBQAZDIA-CJNGLKHVSA-N 265.356 3.548 0 50 CHAA CCc1ccccc1NC(=O)Nc1cccc(OC)c1 6741783 GOFSEVSUKRPFOK-UHFFFAOYSA-N 270.332 3.902 0 50 CHAA CCCc1nsc(NC(=O)c2sccc2SC)n1 225552489 HHMXGIRJZGPYFZ-UHFFFAOYSA-N 299.446 3.526 0 50 CHAA O=C(Nc1nc(-c2ccco2)cs1)[C@H]1CC12CCCC2 353775036 HUKDMVFBDZELLC-SNVBAGLBSA-N 288.372 3.922 0 50 CHAA C[C@@H]1c2ccsc2CCN1C(=O)[C@@H]1C[C@H]1c1ccco1 252498237 ULCFTQGTDPGGAQ-RAIGVLPGSA-N 287.384 3.591 0 50 CHAA C[C@]1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl 4652620 HIXMCRHKCSDPDK-GFCCVEGCSA-N 278.223 3.799 0 50 CHAA CO[C@H]1CCN(Cc2ccc(-c3ccccc3)s2)C1 214995488 MQWKRASGGZCVSL-AWEZNQCLSA-N 273.401 3.636 0 50 CHAA c1ccc([C@@H]2C[C@H]3C[C@H](c4ccccc4)N2O3)cc1 239358436 NHBSPOPJKZNDFC-OSYLJGHBSA-N 251.329 3.879 0 50 CHAA C[C@@H]1CCN(Cc2c(F)ccc(Cl)c2Cl)C1=O 95526155 VEABGJQQIGNTFR-SSDOTTSWSA-N 276.138 3.501 0 50 CHAA CCOC(=O)c1cc(Cl)cc(Cl)c1OC(F)F 263624435 QKQHPARZHKTFRC-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Cc1ccc2oc(CNCc3cccc(CO)c3)c(C)c2c1 952966590 IFBUUYIBPNTRBB-UHFFFAOYSA-N 295.382 3.832 0 50 CHAA CC[C@H]1CCCC[C@H]1NC(=O)N(C)CC1CCCC1 170599938 UAPRKBALIAJFSB-LSDHHAIUSA-N 266.429 3.787 0 50 CHAA Fc1cccc(Cl)c1NCc1nc(-c2ccco2)no1 170594383 HCLXQVJRZPURTH-UHFFFAOYSA-N 293.685 3.734 0 50 CHAA C[C@H](CC(=O)O)n1cc(-c2ccccc2C(F)F)cn1 657206600 ARVLFPOITOCKFQ-SECBINFHSA-N 280.274 3.523 0 50 CHAA CCCC(=O)NC(c1ccccc1)c1ccccc1 437667 SNNNOULMGRYNRJ-UHFFFAOYSA-N 253.345 3.692 0 50 CHAA Nc1ncccc1CN1CCCC[C@@H]1CCc1ccccc1 1506418582 SCBNUEOLBRYCFS-GOSISDBHSA-N 295.430 3.651 0 50 CHAA C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 5580944 BJEYLKDTFXEJTP-NSHDSACASA-N 276.343 3.785 0 50 CHAA Cc1ccc(C(=O)c2oc3ccc(N)cc3c2C)cc1 11731159 QBPKYCNYBVNYRN-UHFFFAOYSA-N 265.312 3.863 0 50 CHAA C/C=C(\C)CN1CCC[C@@H](Nc2cccc(F)c2)C1 12050949 FKNYLVWADQTXRH-JUNHHFQASA-N 262.372 3.668 0 50 CHAA COc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1 12274043 DSFGNIMOPHVECA-FMIVXFBMSA-N 278.311 3.916 0 50 CHAA Cc1cc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)ccc1Cl 17750501 PVJNYVBOFTZEBW-BETUJISGSA-N 295.810 3.817 0 50 CHAA CN(Cc1cc(-c2ccccn2)no1)[C@@H]1CCC(C)(C)C1 1857674547 MZAAUVTVJDOAQJ-CYBMUJFWSA-N 285.391 3.747 0 50 CHAA CC[C@H]1C[C@H](n2ccnc2-c2ccc(F)cc2C)CCN1 1857730449 SHCVKGWTYDXKTE-LSDHHAIUSA-N 287.382 3.701 0 50 CHAA COc1cc(NC2CCCCCC2)cc(OC)c1OC 19905296 XKIGQSXBLKYQFC-UHFFFAOYSA-N 279.380 3.847 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Br)cc1 1017030 WTGMYDSRFATLGF-ZWNOBZJWSA-N 296.208 3.758 0 50 CHAA Cc1noc(C)c1[C@@H](C)CC(=O)NC1(C)CCCCC1 132534030 QNWFQEHRFRYCMT-NSHDSACASA-N 278.396 3.624 0 50 CHAA O=C(CSc1ncnc2ccccc12)c1ccccc1 126435 OJEPUPXYQONQNE-UHFFFAOYSA-N 280.352 3.605 0 50 CHAA Cc1ccccc1[C@@H]1C[C@@H](c2cccs2)Nc2ncnn21 223007 ZTSAUJLQGOIQAM-KBPBESRZSA-N 296.399 3.794 0 50 CHAA O=C(NC1CCCCCCC1)NC1CCCCC1 370205 LITYOAMZVKPAFJ-UHFFFAOYSA-N 252.402 3.731 0 50 CHAA COc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)cc1 395457 BSFIHCAFSSGHAC-SMDDNHRTSA-N 263.337 3.822 0 50 CHAA CC1(C)C[C@@H]([C@H](CC(=O)O)Cc2ccccc2)CCO1 519653 YKPUDDGWRMLKKI-GJZGRUSLSA-N 276.376 3.525 0 50 CHAA biogenic,in-vitro CCCCOC(=O)Nc1nc2ccccc2s1 1770702 MOCSGTGJXPZQJJ-UHFFFAOYSA-N 250.323 3.645 0 50 CHAA aggregator COc1cccc([C@@H](C)NC(=O)CCc2ccccc2)c1 6699209 UGLPGXQIQDJKPK-CQSZACIVSA-N 283.371 3.505 0 50 CHAA CCn1c(SCc2cccc(F)c2)nnc1C(C)C 6730453 YDPBKRXDVWVATB-UHFFFAOYSA-N 279.384 3.853 0 50 CHAA Cc1ccc(Nc2nc(C)c3c(n2)C[C@H](C)CC3=O)cc1 10156862 NCGFPONOICUTOI-NSHDSACASA-N 281.359 3.602 0 50 CHAA OCc1ccc(OCc2ccccc2)c(Br)c1 8752890 LDXCLIDRDMAUAX-UHFFFAOYSA-N 293.160 3.520 0 50 CHAA CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 56643 OWQUZNMMYNAXSL-UHFFFAOYSA-N 281.399 3.887 0 50 CHAA biogenic,world Cc1ccccc1O[C@@H](C)c1nc(-c2cccnc2)no1 1066180 MBUVBDXWRKZHHE-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA COc1cccc(-c2c(C(C)C)n[nH]c2C)c1OC 426518905 CZXMKABDKYMNBV-UHFFFAOYSA-N 260.337 3.526 0 50 CHAA Cc1ccc(Cc2noc([C@@H](C)CC(C)C)n2)cn1 289211883 VYTIAMQKJMVVHO-NSHDSACASA-N 259.353 3.513 0 50 CHAA CC(C)[C@@H](Nc1nccc(C(F)(F)F)n1)c1ccccn1 95352815 HCDRCVYSKBXSRR-GFCCVEGCSA-N 296.296 3.700 0 50 CHAA CCCSc1ccc(NC(=O)c2ccccn2)cc1 822995963 BXYFNAXBDKYDTM-UHFFFAOYSA-N 272.373 3.836 0 50 CHAA CC(C)Cc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1 589349890 WHDVBLUHYMRGFO-UHFFFAOYSA-N 285.391 3.915 0 50 CHAA Cc1cccc(C)c1OCC(=O)Nc1ccc(Cl)cc1 361910 KUOFRZSZQAAFOE-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1cscc1CN[C@H]1CCCc2ccc(O)cc21 225452115 NTCAPZHRYKJTLI-INIZCTEOSA-N 273.401 3.929 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(F)cc1O 1875248205 CTFHXRJSAIELPJ-UHFFFAOYSA-N 269.275 3.755 0 50 CHAA O=C(Nc1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2963040 WRYTWJSCSKBXDY-UHFFFAOYSA-N 287.187 3.634 0 50 CHAA C[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccco1 12380715 MVDXMNZXPFYXMM-ZDUSSCGKSA-N 295.338 3.517 0 50 CHAA O=C(O)c1cc(-c2cccc(-c3cc[nH]n3)c2)ccc1F 19634236 GQYCAIOBFGPOOS-UHFFFAOYSA-N 282.274 3.581 0 50 CHAA CC(=O)c1ccccc1OCc1ccc(Cl)cn1 135458904 LGIAHRJJUYHGTB-UHFFFAOYSA-N 261.708 3.517 0 50 CHAA NC(=O)N[C@@H](c1ccccc1)c1cccc2ccccc12 437885 VDZHVNYJRHKGQB-KRWDZBQOSA-N 276.339 3.598 0 50 CHAA COc1ccccc1NC(=O)[C@@H](C)Oc1cccc(C)c1C 464789 QDOXMXUXSNQLME-CQSZACIVSA-N 299.370 3.718 0 50 CHAA O=c1c2c(oc3c(Cl)cc(Cl)cc13)CCCC2 1721969 AKJBPBAHYCPAAF-UHFFFAOYSA-N 269.127 3.979 0 50 CHAA CCOP(OCC)OP(OCC)OCC 2534760 RDXABLXNTVBVML-UHFFFAOYSA-N 258.191 3.603 0 50 CHAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3)[nH]n2)cc1 8996157 NRGYMQASGDYITO-UHFFFAOYSA-N 277.327 3.637 0 50 CHAA COc1ccccc1C(=O)Nc1ccccc1OC(C)C 10683955 JZBZBCIFKKAQQQ-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA CC[C@@H](CO)N(CCCC(F)(F)F)Cc1ccsc1 55371441 QFTAONOKQYVESX-LBPRGKRZSA-N 295.370 3.664 0 50 CHAA C[C@H](c1ccccc1)c1nccn1-c1cccc(CO)c1 67641295 NJGFZXPQILOUAK-CQSZACIVSA-N 278.355 3.516 0 50 CHAA COc1ccccc1-c1nncn1[C@@H](C)c1ccccc1 67851675 PTRBXKQUSYLLCG-ZDUSSCGKSA-N 279.343 3.563 0 50 CHAA CC(C)=CCC[C@H](C)NCC1CCN(C(=O)C(C)C)CC1 20778026 CBECSXWMTNOWJP-INIZCTEOSA-N 294.483 3.606 0 50 CHAA O=C(Nc1cncc(F)c1)c1cc2c(s1)CCCCC2 466445774 LAOKKKHUURZIRM-UHFFFAOYSA-N 290.363 3.803 0 50 CHAA C[C@@H](c1cccc(-c2ccc3[nH]cnc3c2)c1)N(C)C 67955012 RYEVMGRASAMQJR-LBPRGKRZSA-N 265.360 3.853 0 50 CHAA CC1(C)C[C@H](c2noc(-c3ccc(F)cc3)n2)CCO1 351178680 KRPCMCWWEKRKMZ-LLVKDONJSA-N 276.311 3.548 0 50 CHAA COc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1 168717 CTUYHKJVBJGHNR-UHFFFAOYSA-N 281.311 3.792 0 50 CHAA Cc1nn(C(C)C)c(C)c1Cn1ccnc1-c1ccoc1 77339809 GNXVMCCHSDGBKL-UHFFFAOYSA-N 284.363 3.586 0 50 CHAA c1ccc(CC[C@@H]2CCCN(c3nccs3)C2)cc1 72474778 XXFDUAHNINRYNK-HNNXBMFYSA-N 272.417 3.992 0 50 CHAA COc1ccc2ncc(Br)cc2c1Cl 263620015 QKEPLGZIKVJWNG-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA C[C@@H](CN(Cc1ccncc1)C1CC1)c1ccccc1 97463511 VEXDHNSQIIPUSK-HNNXBMFYSA-N 266.388 3.850 0 50 CHAA CCn1ccnc1[C@@H]1CCCN(Cc2ccc(C)c(C)c2)C1 91493675 XOVDNLQRONKAFK-GOSISDBHSA-N 297.446 3.899 0 50 CHAA c1ccc(OCCCN2CC3CCC(CC3)C2)cc1 96027271 DHCWQQHIXJKNAC-UHFFFAOYSA-N 259.393 3.578 0 50 CHAA CCN(CCc1ccccc1)C(=O)C1CCC(F)(F)CC1 179467467 KCZUACXVMLVQIZ-UHFFFAOYSA-N 295.373 3.903 0 50 CHAA COc1ccc2c(OCc3ncc(C)s3)ccnc2c1 179910842 GSIXDCNKTYGJOM-UHFFFAOYSA-N 286.356 3.587 0 50 CHAA c1cnc(Oc2cccc(OC3CCCC3)c2)nc1 181883587 XUYDQSNABORHMD-UHFFFAOYSA-N 256.305 3.590 0 50 CHAA FC(F)(F)c1nn(C2CCCC2)cc1Br 95495576 ZUEJPPJFVKAOAO-UHFFFAOYSA-N 283.091 3.780 0 50 CHAA in-vitro C[C@@H]1C[C@H](N[C@H](c2cccc(Cl)c2)C(F)F)CCO1 1616039251 YTTQWRQXSWSOMM-OASPWFOLSA-N 289.753 3.803 0 50 CHAA CC(C)(C)OC(=O)c1cccc(Br)c1F 232558849 HROZEBMMDVWPRM-UHFFFAOYSA-N 275.117 3.544 0 50 CHAA Cc1ccc(C)c(N(C(=O)c2coc(C)n2)C(C)C)c1 670372286 OXTDXMNXJSKKKT-UHFFFAOYSA-N 272.348 3.655 0 50 CHAA CCc1cn[nH]c1[C@@H]1CCCN(C[C@@H](C)c2ccccc2)C1 11789837 ZBJDYUPPOBSMOV-CRAIPNDOSA-N 297.446 3.955 0 50 CHAA Cc1cnc(NC(=O)c2csc3c2CCCC3)s1 13329630 YWWARHUYKHMBCJ-UHFFFAOYSA-N 278.402 3.644 0 50 CHAA CCC[C@H]1CCc2nc3ccccc3c(C(=O)O)c2C1 19832185 CLBUQJSOXXZGEM-NSHDSACASA-N 269.344 3.838 0 50 CHAA Cc1sccc1CN[C@@H]1CCOc2ccc(F)cc21 293468259 DVMCWNIGPRWBJK-CQSZACIVSA-N 277.364 3.809 0 50 CHAA Cc1ccc2c(N3CC[C@@H](c4cccnc4)C3)ccnc2c1 2325789241 GMUMDGBQRMKFJR-MRXNPFEDSA-N 289.382 3.932 0 50 CHAA Cn1c(N2CC[C@H]3CCC[C@H]32)nc2cc(Cl)ccc21 2325826747 LJKVVQNZKBTODC-ZWNOBZJWSA-N 275.783 3.606 0 50 CHAA Cc1nn(C)c2ncc(-c3csc(C(F)F)c3)cc12 2325862912 NCQJTQCAZGPDBG-UHFFFAOYSA-N 279.315 3.943 0 50 CHAA Cc1ccc(C)c(CSC[C@@H]2[C@H]3CCOC[C@@H]32)c1 2325875323 NSACDXITZAUVGF-HRCADAONSA-N 262.418 3.819 0 50 CHAA Cc1coc2cc3oc(=O)c4c(c3cc12)CCCC4 304297 YMKSWHFBWGQTJF-UHFFFAOYSA-N 254.285 3.726 0 50 CHAA biogenic Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)c(C)c1 362542 OHXPYEZXXJGZFR-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2)cc1 1184234 UJHXEZUFUFAHOG-GFCCVEGCSA-N 287.334 3.715 0 50 CHAA O=Cc1ccc(-c2ccc(Br)cc2)cc1 1257486 AZDGDDGUHUQQMO-UHFFFAOYSA-N 261.118 3.929 0 50 CHAA COc1ccc(OCCCCN(C)Cc2ccccc2)cc1 2823817 NKTXGFKBAKGWTK-UHFFFAOYSA-N 299.414 3.986 0 50 CHAA CCCCSC[C@H](O)COCc1ccc(Cl)cc1 2871061 ZFFWGKCTZPQDIH-CQSZACIVSA-N 288.840 3.751 0 50 CHAA O=C(NCCc1ccc(Cl)cc1)Nc1ccccc1F 6473959 YDQHOGNVHGCEEY-UHFFFAOYSA-N 292.741 3.843 0 50 CHAA COc1ccc(Cl)cc1-c1noc(-c2ccco2)n1 6702711 UVGJRQPKLASJAF-UHFFFAOYSA-N 276.679 3.659 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Nc1cccc(C)n1 6715557 NRXCQUFCCUIUBD-UHFFFAOYSA-N 291.738 3.696 0 50 CHAA CCc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 6727216 CRZRTICXYDEWSY-STQMWFEESA-N 260.381 3.759 0 50 CHAA c1ccc2c(N3CCC[C@@H]3C3CCCC3)noc2c1 225613146 XHAFMRPAWYZWRU-CQSZACIVSA-N 256.349 3.987 0 50 CHAA CC1(C)Cc2ccccc2C(CC(=O)N2CCCCCC2)=N1 100478662 WHJOYPQQFVUEGA-UHFFFAOYSA-N 298.430 3.603 0 50 CHAA Cc1ccc2nc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)sc2c1 101082026 XFGAHBKYMOWPIP-SDDRHHMPSA-N 286.400 3.979 0 50 CHAA COc1cccc([C@@H]2CCCN2Cc2cc(C3CC3)[nH]n2)c1 20109924 AIURAZHFHJRXAS-SFHVURJKSA-N 297.402 3.633 0 50 CHAA CC(=O)Nc1ccc(-c2ccccc2-c2nnc(C)o2)cc1 67805579 WADIOCBTVBJWSD-UHFFFAOYSA-N 293.326 3.670 0 50 CHAA COc1ccccc1NC(=O)Cc1cccc(Cl)c1 67786227 OKJDBVFMKMQTRH-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA COc1cc(OC)c2c(C=O)cn(Cc3ccccc3)c2c1 1296267 GHFLKMFXLMSNIT-UHFFFAOYSA-N 295.338 3.519 0 50 CHAA O=C(O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 2571190 CCNGYKFALZVXHZ-UHFFFAOYSA-N 283.205 3.591 0 50 CHAA in-vitro Fc1ccc2nc(/C(Cl)=C/c3csnn3)oc2c1 159040668 SIWWWZZAKAHDHA-YWEYNIOJSA-N 281.699 3.555 0 50 CHAA Nc1c(-c2ccccc2)cnn1-c1ccc(Cl)cc1 215595127 JIJWQAPRMDPQEQ-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA COC(=O)c1ccc(Cl)c(-c2ccc3c(c2)OCO3)c1 97757158 NKCGFYMZEHUJPB-UHFFFAOYSA-N 290.702 3.522 0 50 CHAA Clc1nc2c(Br)cccc2n1C1CC1 95631126 ZOKUUTKKKGUFPL-UHFFFAOYSA-N 271.545 3.787 0 50 CHAA Cc1nc(C(C)C)sc1CNC(=O)c1ccsc1 534667029 QAGQOTHCIWOLLC-UHFFFAOYSA-N 280.418 3.566 0 50 CHAA COc1ccc(OCCN2CC[C@H]3CCCC[C@H]3C2)cc1 74134757 USQZELJYEHCPIT-CVEARBPZSA-N 289.419 3.586 0 50 CHAA CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C)c1C 475601 YEBFADLJCFYUIH-UHFFFAOYSA-N 295.404 3.670 0 50 CHAA O=C(OCc1ccc(Cl)c(Cl)c1)c1cccnc1 5065068 RKFNOWVEIJKPAY-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA Cc1nc2c(-c3ccccc3)cnn2c(N2CCCC2)c1C 5266036 NJYGGLIRBGGMRH-UHFFFAOYSA-N 292.386 3.613 0 50 CHAA O=C(c1ccncc1F)N1CCCCC[C@H]1c1ccco1 127324095 UALIFSKGWZTWEM-AWEZNQCLSA-N 288.322 3.571 0 50 CHAA COc1cccc2c(C)cc(S[C@H](C)C(C)=O)nc12 11907530 LKIFWCZHTBJDEW-LLVKDONJSA-N 275.373 3.621 0 50 CHAA FC(F)(F)c1cccnc1N1CCC[C@H](C2CC2)C1 808125481 AOXWYBMGOHCGNO-NSHDSACASA-N 270.298 3.727 0 50 CHAA CCOC(=S)SCc1cccnc1C(F)(F)F 1857775475 UMCSAZCSNTWRPM-UHFFFAOYSA-N 281.324 3.655 0 50 CHAA CC(C)C[N@]1C[C@H]1COc1ccc(Oc2ccccn2)cc1 1875381532 XZXXVKGDBBESDH-MGPUTAFESA-N 298.386 3.593 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(C)cc2)cc1 29224 PAWLYASYXKLNGX-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA COc1ccccc1CC(=O)Nc1cccc(Cl)c1C 121810 PFCSVCTUFMMWPZ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA COc1cc2c(cc1NC(=O)c1ccccc1F)CCCC2 318681 UGGGIDZECDBKKY-UHFFFAOYSA-N 299.345 3.965 0 50 CHAA COc1c2ccc(-c3ccccc3)oc-2cc(=O)c1C 1761213 UCZJPQIEFFTIEV-UHFFFAOYSA-N 266.296 3.729 0 50 CHAA biogenic,in-vitro CC(C)Oc1cccc(-c2ccc(CN(C)C)cc2CO)c1 2356147267 OWIGOEFUPGYPRJ-UHFFFAOYSA-N 299.414 3.695 0 50 CHAA CC(C)(CCCCCCC(C)(C)C(=O)O)C(=O)O 3619309 LYDQREUUWSXQDS-UHFFFAOYSA-N 258.358 3.549 0 50 CHAA Cc1cccc(NC(=O)c2sccc2Cl)c1 4542608 VTWLHSIIJINILC-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA CCN1CCC2(CC1)C[C@H](C)c1cccc(C)c1N2 6533521 BQSUEWPCZNGDME-AWEZNQCLSA-N 258.409 3.769 0 50 CHAA COc1cccc(-c2nc(-c3ccc(F)cc3)no2)c1 6702524 TTZAOEYOAZBAED-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA CN(C)CCCN(Cc1ccccc1)c1ccccc1 8577367 VADJDLMUBPSINX-UHFFFAOYSA-N 268.404 3.645 0 50 CHAA CC(C)(C)CCCC(=O)O[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 225445559 SOWNWFRVTRQTHX-KWCYVHTRSA-N 268.397 3.560 0 50 CHAA COCCCN[C@@H](C)CC[C@H](C)Oc1ccccc1C 22064860 JKGRVROLTFTBSL-HOTGVXAUSA-N 279.424 3.557 0 50 CHAA CCNC(=O)c1ccccc1-c1ccccc1OC(C)C 67714220 OTLZUFWKKYPOJE-UHFFFAOYSA-N 283.371 3.891 0 50 CHAA C[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 25559611 RXLYGEIDLJOVMZ-GXFFZTMASA-N 270.357 3.638 0 50 CHAA CN(Cc1cccs1)C[C@@H]1CCN(c2ccccc2)C1 77323127 XHHYFCMWBQYGJP-HNNXBMFYSA-N 286.444 3.706 0 50 CHAA CCn1cc(CN2CC[C@@H](c3cccc(Cl)c3)C2)cn1 216531141 UMWOUEJUOAOCGC-OAHLLOKOSA-N 289.810 3.546 0 50 CHAA O=C(c1ccc2ccncc2n1)N1CCCC12CCCCC2 335110861 IWSQJSFAQYTPQS-UHFFFAOYSA-N 295.386 3.569 0 50 CHAA CN(C)CC[C@H]1CCCCN1Cc1ccc2occc2c1 72468060 ZDHVMIIHLSWWLH-QGZVFWFLSA-N 286.419 3.739 0 50 CHAA CCCO[C@@H]1CCCN(C(=O)c2csc(CCC)c2)C1 223067566 LMHLAPPQKDOSRG-CQSZACIVSA-N 295.448 3.732 0 50 CHAA C[C@H](NC(=O)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)C1CC1 241776862 RTEIQSVFHYOUJW-HERUPUMHSA-N 297.320 3.724 0 50 CHAA CCC[C@H](NC(=O)CC[C@@H]1CC[C@H](C)O1)c1ccccc1 175001379 SUYFUXMTPQJNAR-XIRDDKMYSA-N 289.419 3.992 0 50 CHAA CCOc1ccccc1-c1c[nH]c(C(=O)N2CCCCC2)c1 426707201 LPWYANOMGTWADW-UHFFFAOYSA-N 298.386 3.707 0 50 CHAA CC[C@@H](NC(=O)CCC(C)(C)C)c1cccc(C)n1 426547521 CHDURRDBCLJABN-CYBMUJFWSA-N 262.397 3.784 0 50 CHAA CO[C@H](C)c1cccc(NC(=O)NCC[C@@H]2CC2(F)F)c1 621419159 WPBKTSDRZQRPKY-ZYHUDNBSSA-N 298.333 3.561 0 50 CHAA Cc1cccc(C2(N[C@H](C)CCn3ccnc3C)CC2)c1 534666111 NAURZYWVCNXMMK-OAHLLOKOSA-N 283.419 3.557 0 50 CHAA Cc1ccc(NC(=O)N(C)CC[C@@H]2CCCCO2)cc1F 299787777 ZEDVECVDSPCNLZ-AWEZNQCLSA-N 294.370 3.557 0 50 CHAA c1ccc2c(-c3cn[nH]c3[C@H]3CCCNC3)cccc2c1 299796574 OWIALWCOJRAGCJ-AWEZNQCLSA-N 277.371 3.697 0 50 CHAA CN(Cc1ccoc1)Cc1ccc([C@H]2CCCO2)s1 823709268 RJVRDICCTFEXDT-CQSZACIVSA-N 277.389 3.825 0 50 CHAA COc1ccc(-c2ccc([C@H](N)CC(F)(F)F)cc2)cn1 629694285 ISOFPMUPUXHESH-CYBMUJFWSA-N 296.292 3.709 0 50 CHAA Cc1c(-c2ccccc2)oc(C(F)F)c1C(=O)O 958528238 LIHSVIRGWGLHGC-UHFFFAOYSA-N 252.216 3.891 0 50 CHAA OC1CCC(Nc2cccc(-c3nccs3)c2)CC1 170613684 SIWJBEVJGOKCCN-UHFFFAOYSA-N 274.389 3.526 0 50 CHAA Cc1ncc(-c2ccc(NCc3ccc(O)cc3)cc2)o1 170604370 ZIPRMFNYWDCWDL-UHFFFAOYSA-N 280.327 3.968 0 50 CHAA S=c1[nH]nc(-c2ccccc2)n1CCc1ccccc1 17744212 SMLZDESFCWUXHH-UHFFFAOYSA-N 281.384 3.850 0 50 CHAA CC[C@H](Nc1nc(C)ncc1Cl)c1ccc(C)cn1 1772705494 NKAVKUNGECPQDT-LBPRGKRZSA-N 276.771 3.705 0 50 CHAA CCc1cc2c(N3CCCCC3)nc(C)nc2s1 5451644 JPWRFRKQIVBZJB-UHFFFAOYSA-N 261.394 3.552 0 50 CHAA CCN1CCC[C@@H](C(=O)c2ccc(C(C)(C)C)cc2)C1 12200637 ONPQTTYHSFYLBK-OAHLLOKOSA-N 273.420 3.899 0 50 CHAA CCCCN(C)c1cc(C)c2c(OC)ccc(OC)c2n1 2901625 RNRKDOYUBUYSFX-UHFFFAOYSA-N 288.391 3.797 0 50 CHAA CC1(C)CCc2nnc(-c3cc(-c4ccccc4)on3)n2C1 952992717 RPQLIRALSKJXEH-UHFFFAOYSA-N 294.358 3.573 0 50 CHAA Cc1ccc(CCNc2cc(Oc3ccccc3)ncn2)o1 1875354736 NKMVHMNBWMCLTM-UHFFFAOYSA-N 295.342 3.825 0 50 CHAA Cc1oncc1CNCc1ccc(SC(F)F)cc1 1775985244 KYXPVCCWEXEYDU-UHFFFAOYSA-N 284.331 3.588 0 50 CHAA C[C@@H](CCOCc1ccccc1)Nc1ncncc1Cl 340961412 IHOWZJKUBAGIOT-LBPRGKRZSA-N 291.782 3.537 0 50 CHAA O=C1CCCN1[C@H]1C[C@H](c2ccccc2)Nc2ccccc21 5332007 VAGNKUQGTBABTE-MSOLQXFVSA-N 292.382 3.907 0 50 CHAA Cc1ccc(SCC(=O)N[C@H]2CCCC[C@@H]2C)cc1 470591 SMAKUSOBLCASSB-ZFWWWQNUSA-N 277.433 3.782 0 50 CHAA CCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1 2569863 ACCMUAPHRVODJN-UHFFFAOYSA-N 256.301 3.841 0 50 CHAA C[C@H]1CCc2c(sc3nc(S)[nH]c(=S)c23)C1 4204857 IJLMMUJHXJBGAF-YFKPBYRVSA-N 268.432 3.767 0 50 CHAA Cc1cccc(N2CCN(CCc3ccccc3)CC2)c1C 4980512 QMPBAKPCKCRGHI-UHFFFAOYSA-N 294.442 3.668 0 50 CHAA COc1cc(NCc2cc(F)ccc2F)cc(OC)c1 214196 MTFGAGYDLAZCGR-UHFFFAOYSA-N 279.286 3.594 0 50 CHAA CO[C@H](c1ccccc1)[C@H](C)NCc1sc(C)nc1C 225621906 OTSZKCCKRPYESI-LRDDRELGSA-N 290.432 3.626 0 50 CHAA Cc1ccc(C[C@H](C)N[C@@H](C)c2nc(C(C)C)no2)cc1 20454270 DESUOOVDXCMDOW-KBPBESRZSA-N 287.407 3.783 0 50 CHAA OC[C@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1 23115014 JIFACQLQJFFQTP-KRWDZBQOSA-N 297.398 3.683 0 50 CHAA Ic1cccc(-c2ccccc2)c1 66055212 KAQUBIATNWQNRE-UHFFFAOYSA-N 280.108 3.958 0 50 CHAA CC(C)c1nc(-c2ccnnc2)n(-c2ccc(Cl)cc2)n1 65526051 BUKAJBKEOFTZBD-UHFFFAOYSA-N 299.765 3.501 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(F)c(F)c2F)s1 2777273 SGYVHYWSUNPSND-UHFFFAOYSA-N 285.290 3.980 0 50 CHAA CCN(CC)CCCOc1ccc(Cl)cc1C 2932888 IGPVLISWBUIBDJ-UHFFFAOYSA-N 255.789 3.759 0 50 CHAA Fc1cccc(OC[C@@H]2CCCN(c3ccncc3)C2)c1 77425635 UWSPXUDICJSICI-CQSZACIVSA-N 286.350 3.516 0 50 CHAA Clc1cncc(NC[C@H](c2ccccc2)C2CC2)n1 814260144 FAYZWWJOQXGNJO-CYBMUJFWSA-N 273.767 3.736 0 50 CHAA CN(C(=O)Nc1ccccc1N1CCCCC1)C1CCC1 174430933 AOLLXFKBUWPCPS-UHFFFAOYSA-N 287.407 3.693 0 50 CHAA C[C@H](c1cccc(-c2ccc(C(=O)N(C)C)cc2)c1)N(C)C 96160543 MMCKDPFXYWGSQB-CQSZACIVSA-N 296.414 3.678 0 50 CHAA Cc1nccn1CCN1CCCC[C@@H]1c1ccc(F)cc1 244811494 SDTOGCXUMXSOFT-QGZVFWFLSA-N 287.382 3.558 0 50 CHAA C1CC(=C2CCC(N[C@@H]3CCO[C@@H](C4CC4)C3)CC2)C1 585117460 FAXDRBYMVCHQGI-QZTJIDSGSA-N 275.436 3.957 0 50 CHAA O[C@@H](c1ccc(F)cc1)c1ccc(Br)cc1 2524886 QARMUHMNUCVWDD-CYBMUJFWSA-N 281.124 3.670 0 50 CHAA in-vitro O=C1CCCc2c1[nH]c1ccc(OC(F)(F)F)cc21 141220177 SWNIILXZKOZGEO-UHFFFAOYSA-N 269.222 3.586 0 50 CHAA CC1(C)CCC[C@@H](N2CCC(c3ccnc(O)c3)CC2)C1 1772812123 AXTRMDVYTQOVEM-MRXNPFEDSA-N 288.435 3.935 0 50 CHAA CCc1cc(O)ccc1-c1ccc(-c2nnc(N)s2)cc1 1772707148 ZMHDPEQCJOQNDM-UHFFFAOYSA-N 297.383 3.722 0 50 CHAA CC[C@@]12C[C@@H]1CN(C(=O)Cc1coc3cc(C)cc(C)c13)C2 1772805932 VZYCSGZDXGJRAI-BEFAXECRSA-N 297.398 3.851 0 50 CHAA COc1cccc(NC(=O)c2ccc(Cl)cc2F)c1 14185602 HYXNCFIXFDQTEE-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA Cc1oc(-c2ccoc2)nc1CN1C[C@@H]2CCC[C@H]1C2 19146911 XOWPHZCWVOPGJJ-OCCSQVGLSA-N 272.348 3.617 0 50 CHAA Cc1ccc(C(=O)Nc2cc(-c3ccc(C)cc3)n[nH]2)cc1 19809190 GIJFODLMUCONRK-UHFFFAOYSA-N 291.354 3.946 0 50 CHAA CCCC[n+]1cn(Cc2ccccc2)c2ccccc21 169420058 IKTSLWSJDFMBPW-UHFFFAOYSA-N 265.380 3.777 0 50 CHAA CCCCOc1ccc(/C=C/C(=O)N2CCCCC2)cc1 1779892 VTOMVZTWHRGNGS-FMIVXFBMSA-N 287.403 3.891 0 50 CHAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)n1cccn1 4652404 IDVIIQRBBRGTRR-HWKANZROSA-N 267.115 3.544 0 50 CHAA Cc1ccc(NC(=O)[C@H]2CCCN2C(C)(C)C)c(C)c1 257540393 MKTVZRJGDMBSMH-OAHLLOKOSA-N 274.408 3.505 0 50 CHAA CCC1CCC(NC(=O)N[C@@H]2CCCC[C@H]2C)CC1 1875342456 RZBZWAVHRZUEGN-XSCHDIRWSA-N 266.429 3.833 0 50 CHAA Cc1csc(CN2CC[C@@H]2c2ccc(F)cc2)n1 252489423 JQWHCHCXMFGMMI-CYBMUJFWSA-N 262.353 3.538 0 50 CHAA O=C(O)c1cc(NCc2ccc(F)c(Cl)c2)ccc1F 163784355 DXIDOYUHQLBEBJ-UHFFFAOYSA-N 297.688 3.929 0 50 CHAA CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(F)cc1 53101 XIHLJHHLDSGDEC-QGZVFWFLSA-N 282.318 3.523 0 50 CHAA C[C@H](Nc1ccnc(C2CC2)n1)[C@H]1C[C@H]2CC[C@H]1C2 225421460 TYYGFLRRCFVHPM-AUZPSNTRSA-N 257.381 3.591 0 50 CHAA COc1cccc(C(=O)Nc2cccc(C)c2C)c1 30010 KIWVEFVEJPJUTQ-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA Cc1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1 68995 LEGIDWKJCLGSLK-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA COc1cccc(C=O)c1OCc1c(F)cccc1Cl 151836 SXISDYXEVMIZPC-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA Cc1ccc(-c2nnc(NC(=O)OCC(C)C)s2)cc1 320791 FCXUUPLNOWKAKO-UHFFFAOYSA-N 291.376 3.718 0 50 CHAA COc1ccc2c(c1)CCC1=C2CC[C@H](C(=O)O)[C@H]1C 1670317 LSKSKLUVAZWZLX-HZMBPMFUSA-N 272.344 3.526 0 50 CHAA O=C1CC[C@H](c2ccccc2)CCN1CCCCCF 2356146138 UFBMEOBQNYWJEW-INIZCTEOSA-N 277.383 3.923 0 50 CHAA CC(C)(C)c1ccc(Cn2c(=O)[nH]c3ccccc32)cc1 2502331 LGKHIOBIOKZZEY-UHFFFAOYSA-N 280.371 3.675 0 50 CHAA O=Cc1ccc(-c2cccc(Cl)c2Cl)nc1 2527594 ZDVDXNJYNFOIRU-UHFFFAOYSA-N 252.100 3.868 0 50 CHAA COc1ccc(NCc2ccc(OC)c(C)c2)cc1 279489 JUDQJHAYWZOKPG-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA CCN1CCC(NC2c3ccccc3-c3ccccc32)CC1 4985645 BQTUYQYBABCVDJ-UHFFFAOYSA-N 292.426 3.830 0 50 CHAA Cc1ccc(F)c(NC(=O)Nc2ccc(F)cc2)c1 6726602 DYYFUWFDFJFLSN-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA S=C(Nc1ccc(Cl)cc1)Nc1cccnc1 7526198 ADXUTHQRSRLNKC-UHFFFAOYSA-N 263.753 3.544 0 50 CHAA C[C@@H](NC(=O)Cc1cccs1)c1ccc(Cl)cc1 7644670 RYXWBBGDPQAVTE-SNVBAGLBSA-N 279.792 3.821 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1c(F)cccc1F 8494933 GTAWTLGHKDSFEY-CQSZACIVSA-N 291.297 3.761 0 50 CHAA COc1ccc(NC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101977799 WWVGSAHKMLYXBR-QCQGSNGOSA-N 288.391 3.641 0 50 CHAA COc1ccc(OC)c(-c2ncc(C)cc2Cl)c1 67847482 MJPWMYYGMGBNRA-UHFFFAOYSA-N 263.724 3.728 0 50 CHAA CC[S@](=O)[C@@H]1CCCC[C@H]1N[C@H]1CCCCC1(C)C 252477822 VXVCAWZWHQOQIN-CUYVQJCZSA-N 285.497 3.625 0 50 CHAA Cc1nc([C@@H](C)Nc2ncnc3sccc23)c(C)s1 32541091 KRCFSLDKMTUMEG-SSDOTTSWSA-N 290.417 3.938 0 50 CHAA Fc1ccc2nc([C@@H]3CCCN(c4ccccn4)C3)oc2c1 253417916 MGDVVVFCOQOERJ-GFCCVEGCSA-N 297.333 3.746 0 50 CHAA CCOCCN1CCC[C@@H](CCc2ccc(F)cc2)C1 72129051 STLRMPZKJZXBCS-INIZCTEOSA-N 279.399 3.507 0 50 CHAA COC(=O)c1cc(-c2ccc(Cl)cc2)cs1 137289911 PHCVKNYIUNVNBH-UHFFFAOYSA-N 252.722 3.855 0 50 CHAA Clc1ccnc(NCc2cnc(C3CC3)s2)c1 585139128 CELAZKYLEMLEIC-UHFFFAOYSA-N 265.769 3.681 0 50 CHAA CN(Cc1cc(O)ccc1Cl)c1ccc(F)c(F)c1 1459354426 NBMCLCXUFSKGHI-UHFFFAOYSA-N 283.705 3.960 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)Cc1c[nH]c2ccccc12 1506396149 CNQUZTSKJLPCNK-HNNXBMFYSA-N 282.387 3.668 0 50 CHAA CC1=CC2(CCN(C(=O)CC3CCCCC3)CC2)OCC1 1704340810 MWQWRMNDJRTRQU-UHFFFAOYSA-N 291.435 3.685 0 50 CHAA O=C(c1cccc(Cl)c1)[C@H]1CCCN(C2CCC2)C1 11874457 RXGOVWIQFLQKLY-ZDUSSCGKSA-N 277.795 3.787 0 50 CHAA CC(C)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 5094113 IUEAURNEENMLKU-UHFFFAOYSA-N 263.425 3.898 0 50 CHAA c1ccc(COc2ccc(CNC[C@@H]3CCCO3)cc2)cc1 5999257 IDLYQRWYDXBNSN-IBGZPJMESA-N 297.398 3.534 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(F)cc2)s1 12336349 RLLSTFBIYBXBIU-UHFFFAOYSA-N 250.294 3.731 0 50 CHAA Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)no1 13744817 UGTQCTWAJPCRMF-GFCCVEGCSA-N 288.347 3.512 0 50 CHAA CC[C@@H](C)c1ccccc1OCCCn1ccnc1 16193395 QRJSKSCVCZQPAQ-CQSZACIVSA-N 258.365 3.866 0 50 CHAA CC[C@H](C)N(C(=O)c1ccc(OC)c(OC)c1)[C@H](C)CC 16225895 CQOPCHFONYGEOX-BETUJISGSA-N 293.407 3.743 0 50 CHAA COc1ccc(Oc2coc3cc(OC)ccc3c2=O)cc1 120934 AJJASAFUMJTILT-UHFFFAOYSA-N 298.294 3.603 0 50 CHAA biogenic c1ccc2c(-c3nnc([C@@H]4CCCOC4)o3)cccc2c1 1117204573 BIUHISZKBCOQKW-CYBMUJFWSA-N 280.327 3.784 0 50 CHAA CC(=O)Nc1ccc(N[C@@H](C)c2cc(C)cc(F)c2)nc1 1875285458 NWYIFKDWJRGZMP-NSHDSACASA-N 287.338 3.661 0 50 CHAA CSc1ccccc1C[C@@H](C)N[C@@H](CO)CCC(C)C 1182892174 RFLXJNFXLGBVNH-GDBMZVCRSA-N 295.492 3.726 0 50 CHAA Cc1cnc(CN[C@H](C)c2ccc(C(F)(F)F)cc2)o1 170606437 UEBXVXFELVHBKK-SNVBAGLBSA-N 284.281 3.853 0 50 CHAA O=C(c1cccc(Cl)c1)N1CCCc2ccccc21 126081 IAOVQWWIOSCADZ-UHFFFAOYSA-N 271.747 3.933 0 50 CHAA COc1ccccc1CNCc1ccc(SC)cc1 172195 VYOGBOUZLZXXKN-UHFFFAOYSA-N 273.401 3.707 0 50 CHAA COc1ccc(CCCC(=O)N[C@H](C)c2ccccc2)cc1 304547 YIFURKQWVAEIBH-OAHLLOKOSA-N 297.398 3.895 0 50 CHAA COc1ccc(C(=O)Oc2cccc(C)c2C)cc1 364016 LVXGGFFDDMJXOY-UHFFFAOYSA-N 256.301 3.531 0 50 CHAA O=C(Nc1ccc(Br)cc1)c1ccccc1 395084 RAVWHRINPHQUMU-UHFFFAOYSA-N 276.133 3.701 0 50 CHAA O=C(c1cccc(C(F)(F)F)c1)N1CCc2ccccc21 1055798 VYIAHLLFXJXWFG-UHFFFAOYSA-N 291.272 3.908 0 50 CHAA O=C(Nc1nccs1)Nc1cccc2ccccc12 1732209 RMDBULSUOLAATP-UHFFFAOYSA-N 269.329 3.940 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 1807967 WCDLCAWUEYLASE-UHFFFAOYSA-N 297.354 3.814 0 50 CHAA c1ccc(Cc2ncoc2-c2cccc3ccnn23)cc1 2356158490 MFSQBHSTVIERMV-UHFFFAOYSA-N 275.311 3.580 0 50 CHAA Fc1ccccc1OCCCCN1CCCCCC1 2838913 OBWIDXKPHWJZEP-UHFFFAOYSA-N 265.372 3.861 0 50 CHAA COc1ccccc1C(=O)Nc1ccccc1SC 2859135 BRQVDITYGYFMBF-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA CCOc1cccc(OCCOc2ccc(C)cc2)c1 2983813 QMCDNGRAXZKTFV-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA CCc1ccc(NC(=O)c2cccc(C)c2OC)cc1 4841567 AAAVCZYAFQTSFV-UHFFFAOYSA-N 269.344 3.818 0 50 CHAA NC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 6093049 UJNBRWHYYUWQMC-UHFFFAOYSA-N 262.696 3.623 0 50 CHAA CCC(CC)NC(=O)Nc1ccc(F)c(Cl)c1 6741848 AUJNCPOCHMPBSL-UHFFFAOYSA-N 258.724 3.789 0 50 CHAA CC[C@@H]1CCc2ccccc2N1C(=O)NCc1cccnc1 225450706 RNEHNMNTISFUHI-MRXNPFEDSA-N 295.386 3.523 0 50 CHAA CN(c1ccc(C(F)(F)F)cn1)C1CCCCC1 22409237 QSHYCBCKFLONQX-UHFFFAOYSA-N 258.287 3.869 0 50 CHAA COCCC1(c2noc(C3CCCCC3)n2)CCC1 420514326 BXUVWNDCVGNRQP-UHFFFAOYSA-N 264.369 3.576 0 50 CHAA CCN(CC)CCOc1cccc(Cl)c1Cl 5092679 DVVKHKFGKMVINB-UHFFFAOYSA-N 262.180 3.714 0 50 CHAA CCCN(C/C=C/c1ccccc1OC)CC1CC1 8675472 WMJZZNAJBGKVAI-SOFGYWHQSA-N 259.393 3.830 0 50 CHAA Clc1ccc(Br)cc1Br 66314754 IJZDMPWKIBVVCQ-UHFFFAOYSA-N 270.351 3.865 0 50 CHAA C[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H](c3nccs3)C2)C1 229755897 JUPZNAGDFANJDL-HZSPNIEDSA-N 292.448 3.675 0 50 CHAA CC(C)(C)n1cc(C(=O)c2ccc3ccccc3c2O)cn1 1393747 QEOYVFLPZKNJGR-UHFFFAOYSA-N 294.354 3.728 0 50 CHAA O=Cc1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1 219499654 IJTTXVGDXUKPPS-UHFFFAOYSA-N 283.205 3.585 0 50 CHAA CCOC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12 4800719 AIEQMWJRXXBTLB-LXPRWKDFSA-N 278.351 3.847 0 50 CHAA biogenic CC(C)(C)n1c(-c2ccc3ncccc3c2)n[nH]c1=S 5624964 JOOSWSIFRIJQOP-UHFFFAOYSA-N 284.388 3.911 0 50 CHAA COc1ccc(-c2cnc3ccccc3c2)c(C(=O)O)c1 38068230 YCKKILPTRZQUSL-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA COc1ccc(C=O)cc1CSc1ccc(F)cc1 32919320 NPCRNOISTUJOQW-UHFFFAOYSA-N 276.332 3.939 0 50 CHAA COc1cccc(OC[C@@H]2CCCN3CCCC[C@H]23)c1C 72138927 ZBGBREOUHSZYHQ-JKSUJKDBSA-N 289.419 3.647 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccncc1)N2 35360432 VDXDYLVGDYUSRS-FHLIZLRMSA-N 296.370 3.725 0 50 CHAA COc1c(F)cc(CN(C)[C@@H](C)c2ccncc2)cc1F 215870089 FJPADCVXDQDJMN-NSHDSACASA-N 292.329 3.561 0 50 CHAA O=C(c1ccc2ncsc2c1)N1CCC[C@@H]1c1ccco1 97272518 PXMVDMFWFLAGDR-CYBMUJFWSA-N 298.367 3.867 0 50 CHAA Cc1ccnc(NC(=O)N[C@@H](Cc2ccccc2)C2CC2)c1 184046242 WEVAAYZRUMNYGV-INIZCTEOSA-N 295.386 3.533 0 50 CHAA Cc1nnc([C@@H](C)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)o1 183641792 HCULHIJYTYTXLU-TYAHFOIDSA-N 289.423 3.634 0 50 CHAA C[C@]1(c2nc(-c3ccccc3C(F)(F)F)no2)CCCO1 273826792 YORPNUURDAEYLV-CYBMUJFWSA-N 298.264 3.781 0 50 CHAA COc1ccc(CC[S@](=O)[C@H](C)c2cccs2)cc1 170610985 ZXHYIAWSICHEBD-BLVKFPJESA-N 294.441 3.809 0 50 CHAA c1ccc(-c2nnc3n2CCCC[C@@H]3C2CCOCC2)cc1 1616037480 BUWUDXNIWPGEHE-MRXNPFEDSA-N 297.402 3.639 0 50 CHAA C[C@H](/C=C/c1ccccc1)OC(=O)c1ccccc1C(=O)O 402107 GCKJZRTZJCMNQL-XZHRJIJLSA-N 296.322 3.644 0 50 CHAA COc1ccc(CCNC2CCCCCC2)cc1OC 5007130 PDMKINSAGUMOON-UHFFFAOYSA-N 277.408 3.559 0 50 CHAA CCC1=N[C@H](c2ccccc2Cl)N(O)C1(C)C 19607518 BUIRTXSLMZIEIN-LBPRGKRZSA-N 252.745 3.673 0 50 CHAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCNC1 19803928 DDOUSLZEXAVQAW-KRWDZBQOSA-N 265.356 3.536 0 50 CHAA Cc1cc(-c2noc(C(C)(C)C3CC3)n2)cc2nc[nH]c12 809417290 UTRAQVJOKKMKGQ-UHFFFAOYSA-N 282.347 3.609 0 50 CHAA CCC[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccccc1 1875275447 WBFYOAFMQLZIIA-BRWVUGGUSA-N 294.398 3.843 0 50 CHAA Clc1ccc2ccnc(N[C@@H]3C[C@@H]4CC[C@H]3O4)c2c1 1875295085 QLTOYSLPLSBTPV-IACUBPJLSA-N 274.751 3.620 0 50 CHAA OC[C@]1(NCc2cccc(CC3CCC3)c2)CCC[C@H]2C[C@@H]21 2325841941 KPLJPNTVLVAPJE-SLFFLAALSA-N 299.458 3.670 0 50 CHAA Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)sc2n1 48932 JKFYVJIMIFVKOB-UHFFFAOYSA-N 282.368 3.726 0 50 CHAA O=Cc1ccc(-c2cccc(OC(F)(F)F)c2)o1 164974 GRDQKUCGIZQOOC-UHFFFAOYSA-N 256.179 3.658 0 50 CHAA O=C(O)CCC(=O)c1sc(Cl)c(Cl)c1Cl 182893 SBOFTACMDNZBLE-UHFFFAOYSA-N 287.551 3.756 0 50 CHAA Cc1ccccc1CSCC(=O)NCCc1ccccc1 379744 OKLOUPIFNNVPFA-UHFFFAOYSA-N 299.439 3.587 0 50 CHAA CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O 2557823 IFFDDRHVXNKUHJ-OAHLLOKOSA-N 256.301 3.596 0 50 CHAA CO[P@@](=O)(Cc1ccc2ccccc2n1)c1ccccc1 3122018 FYAPPPRCBRDLFQ-NRFANRHFSA-N 297.294 3.985 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O 3815415 VOXZDWNPVJITMN-SFFUCWETSA-N 272.388 3.609 0 50 CHAA endogenous,in-man CCC[C@](C)(CC)C(=O)NC[C@H](C)Nc1ccccc1 225458827 BVNHPDREWBJRKX-YOEHRIQHSA-N 276.424 3.820 0 50 CHAA CC(C)(C)OC(=O)n1ccc2cnc(Br)cc21 115792924 UFVUYSVJZHVOLD-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA Cc1ccc2nc(-c3ccc(-c4ccn[nH]4)o3)[nH]c2c1 67850648 RPYALFHMTMSUNC-UHFFFAOYSA-N 264.288 3.521 0 50 CHAA O=C(CCc1ccccc1)Nc1ccc(Cl)cc1 135968 FPVPXQQQHBIBIF-UHFFFAOYSA-N 259.736 3.911 0 50 CHAA CCN(CC)CCCCOc1cccc(Cl)c1 2494156 JDWJZIRPHLOGMM-UHFFFAOYSA-N 255.789 3.841 0 50 CHAA C[C@H]1C[C@H](c2cccnc2)N(C(=O)c2ccoc2C2CC2)C1 253395985 WQYOUPWGEPJGSN-BLLLJJGKSA-N 296.370 3.775 0 50 CHAA C[C@@H](CCCC(C)(C)O)CCNC(C1CC1)C1CC1 32547726 PXBRWFHBZSOZJU-ZDUSSCGKSA-N 267.457 3.732 0 50 CHAA C[C@@H]1CC[C@H](NC(=O)N2CC[C@@H]3CCCC[C@@H]32)[C@H](C)C1 241132990 JNVMOAKWMPCOKZ-OWYFMNJBSA-N 278.440 3.785 0 50 CHAA COc1ccc(-c2nc(C(C)(C)C)n[nH]2)c2ccc(C)nc12 426662417 YIWNPIJQWHDIKI-UHFFFAOYSA-N 296.374 3.634 0 50 CHAA CCCN(C(=O)OC(C)(C)C)c1cccc(O)c1 261494342 VICZYAXABQPBJD-UHFFFAOYSA-N 251.326 3.544 0 50 CHAA CCCN(CC(C)(C)O)C(=O)c1ccc(CC(C)C)s1 1587726806 IKCBZCOFKLWHQW-UHFFFAOYSA-N 297.464 3.570 0 50 CHAA C[C@@H]1CCN(C(=O)NCCc2cccc(Cl)c2)[C@H](C)C1 303936352 XUSWGXAMKUZLCX-CHWSQXEVSA-N 294.826 3.713 0 50 CHAA Sc1nnc(-c2ccccc2)n1[C@H]1C[C@H]2CC[C@H]1C2 245482650 XYJNFZGPXQCFLA-DRZSPHRISA-N 271.389 3.595 0 50 CHAA Fc1cccc(F)c1CCNc1ncnc2ccccc12 170633850 DQZUMTQDJZKIMA-UHFFFAOYSA-N 285.297 3.563 0 50 CHAA Cc1cc(C(=O)Nc2ccc(OC(C)C)cc2Cl)on1 188317051 JQXRDHPGDYCQNF-UHFFFAOYSA-N 294.738 3.676 0 50 CHAA CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 18167343 QTABKBZRAZXDQK-UHFFFAOYSA-N 278.355 3.888 0 50 CHAA in-vitro O=C(COC1CCCCC1)N1CCCCCCCC1 857529475 WZTXWUARJGYIJZ-UHFFFAOYSA-N 267.413 3.519 0 50 CHAA c1ccc(-n2ccc(CSCc3cncs3)n2)cc1 2325854597 MBHAYUYGHQHFHC-UHFFFAOYSA-N 287.413 3.762 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@@H]1CCC2=O 948 QGXBDMJGAMFCBF-KHCQEIDKSA-N 290.447 3.959 0 50 CHAA COC(=O)N[C@@H]1c2ccccc2Oc2ccc(C)cc21 143946 AWJIHWKMSGZIMD-OAHLLOKOSA-N 269.300 3.546 0 50 CHAA Cc1cccc(OCCCCCN2CCCC2)c1C 2493431 IGBHKQUOXSQIFW-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA Cc1ccc(NC(=O)NCc2cccs2)cc1C 6699871 ZQKDCHHGSYESQD-UHFFFAOYSA-N 260.362 3.687 0 50 CHAA CC(C)Oc1cccc(C(=O)Nc2ccc(F)cc2)c1 7668935 DTOQBDMBGFWGFO-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 100125127 VOKSWYLNZZRQPF-ZOCIIQOWSA-N 285.431 3.883 0 50 CHAA in-vitro CC[C@@H](C)N(Cc1cccnc1)Cc1ccc(Cl)nc1 55245049 MUUHWCIPLGKCDS-CYBMUJFWSA-N 289.810 3.931 0 50 CHAA c1cncc(CN(Cc2c[nH]cn2)C2CCCCCC2)c1 55244317 SWALPQOLLDSOIN-UHFFFAOYSA-N 284.407 3.530 0 50 CHAA O=C(CCc1ccccc1)OCc1ccc(F)cc1F 23115342 YIGFRDIWVXSENK-UHFFFAOYSA-N 276.282 3.641 0 50 CHAA CC[C@@H](N)C(=O)N(C1CC1)[C@@H](C)c1ccc2ccccc2c1 129503117 XCFJBCVSMVGXHZ-SCLBCKFNSA-N 296.414 3.629 0 50 CHAA Cc1n[nH]c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1 2802108 IFLMTBYVSNCVQB-UHFFFAOYSA-N 298.774 3.628 0 50 CHAA Cc1ccc(C)c(C(=O)Nc2cnn(-c3ccccc3)c2)c1 122372490 JDVQGPNTWQDBIS-UHFFFAOYSA-N 291.354 3.741 0 50 CHAA Cc1ccc(C(=O)N(C)c2ccccc2)c(Cl)c1 71787461 RUGSIBSHRIFSIY-UHFFFAOYSA-N 259.736 3.925 0 50 CHAA C[C@@H](Cn1ccnc1C1CCCCC1)Oc1cccnc1 71754105 HLVZNCPPVMKOHF-AWEZNQCLSA-N 285.391 3.793 0 50 CHAA CNc1cc(-c2ccc(C(=O)C3CC3)cc2)c2cc[nH]c2n1 72122613 MWIJZNBPKSVZGX-UHFFFAOYSA-N 291.354 3.864 0 50 CHAA CCC[C@]1(C)CCCN(C(=O)Cc2c(C)noc2Cl)C1 173660804 PYYJKEBZEKIEEK-OAHLLOKOSA-N 298.814 3.608 0 50 CHAA CCCc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)n[nH]1 426597207 JPHJXNFUDBPDBY-CQSZACIVSA-N 298.434 3.971 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]3CC(=O)C[C@@]3(C)CC[C@H]12 253615085 WDSIJVKJXHSMCM-SGMDXHTJSA-N 290.447 3.959 0 50 CHAA C[C@@H](c1cccc(O)c1)N(C)Cc1cc(O)ccc1Cl 625255857 WLQNPFZDZIWGGQ-NSHDSACASA-N 291.778 3.944 0 50 CHAA Cc1csc(Sc2cc(Cl)nc3cc(C)nn23)n1 1649169640 WZPYRWHOYBDMEW-UHFFFAOYSA-N 296.808 3.607 0 50 CHAA CO[C@@H]1CCC[C@]12CCCN(Cc1cccc3[nH]ccc13)C2 1704305004 OFOLCMLFMPYLEJ-RTBURBONSA-N 298.430 3.949 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(O)cc1 19838231 IDDMWILWQZNIOW-UHFFFAOYSA-N 281.233 3.663 0 50 CHAA Cc1nn(C)c2cc(-c3cscc3C(F)F)cnc12 2325862918 NQLHCEAQIAKNHU-UHFFFAOYSA-N 279.315 3.943 0 50 CHAA C=CC(=O)N1CCCC[C@@H]1c1ccccc1C(F)(F)F 2325884341 TVQSUTOXDOSRKM-CYBMUJFWSA-N 283.293 3.945 0 50 CHAA C/C(=C/c1ccc(OCC(F)F)cc1)c1cnccn1 126562456 UJBDSNLHDHNNJS-FLIBITNWSA-N 276.286 3.681 0 50 CHAA CN(C)CCNc1cc(-c2cccs2)nc2ccccc12 88020 SHDLOADGXCJRFC-UHFFFAOYSA-N 297.427 3.937 0 50 CHAA C[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1 287737 XDMHUZMMHBTTST-CYBMUJFWSA-N 278.355 3.529 0 50 CHAA biogenic CCN(CCOC(=O)Nc1ccccc1)c1ccccc1 2172025 HCTKHJQOFVNFCC-UHFFFAOYSA-N 284.359 3.762 0 50 CHAA CSc1ccc(-c2cnc3c(OC(C)C)nccn23)cc1 2356158431 KBVLAGYMNDHDKE-UHFFFAOYSA-N 299.399 3.905 0 50 CHAA CC(=O)c1c(C)n(CCCOC(C)C)c2ccc(O)cc12 2876932 ZOGXCVQEIIUKKA-UHFFFAOYSA-N 289.375 3.673 0 50 CHAA CCCCOc1ccc(CSc2nc(C)n[nH]2)cc1 4257738 GICXWAMCPJGHEV-UHFFFAOYSA-N 277.393 3.584 0 50 CHAA COc1ccc(C)cc1NC(=O)N[C@H]1CCCC[C@H]1C 6741791 MMUGAEWLCJIEHG-OLZOCXBDSA-N 276.380 3.704 0 50 CHAA O=C(NCCc1csc2ccccc12)[C@@H]1[C@H]2CCC[C@H]21 248347997 OBFCOJMMENQOKY-FOLVSLTJSA-N 285.412 3.606 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@H]1C[C@H]2CC[C@H]1O2 225510201 TUYPUPLZXBOFKD-PBZHRCKQSA-N 296.414 3.763 0 50 CHAA O=C(CC(=O)c1ccccc1O)c1ccc(Cl)cc1 100351357 GSKRVOHVQCUTJZ-UHFFFAOYSA-N 274.703 3.501 0 50 CHAA biogenic CNc1nc(SCc2ccc(C)cc2)nc2c1CCCC2 1393091 WNTZHOLQHBEBCZ-UHFFFAOYSA-N 299.443 3.998 0 50 CHAA CCCCOc1ccc2c(c1)C(=O)c1cc(O)ccc1-2 2865841 YNIZLADPUYQUNC-UHFFFAOYSA-N 268.312 3.783 0 50 CHAA CC[C@@H](NC[C@H](O)c1ccccc1F)c1ccc(F)cc1 130410154 GXRVDUJCGGUACU-SJORKVTESA-N 291.341 3.739 0 50 CHAA CCNc1cc(-c2nc(CC(C)C)cs2)ccn1 242389342 ZWINOCLDFGXBGP-UHFFFAOYSA-N 261.394 3.835 0 50 CHAA O=C(c1cnc2ccsc2c1)N1CC2(CCCCC2)C1 335013839 XGNJTBVZVPXHRB-UHFFFAOYSA-N 286.400 3.703 0 50 CHAA C[Si](C)(C)[C@H](Oc1ccccc1)n1nnc2ccccc21 195813113 RROSOUKXERTOSL-INIZCTEOSA-N 297.434 3.886 0 50 CHAA Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1 95932088 VBPKDZSGMVLXEN-UHFFFAOYSA-N 277.538 3.872 0 50 CHAA COC(=O)c1cc(Cl)c(CBr)cc1Cl 141885314 LTDBXDINOUYZHE-UHFFFAOYSA-N 297.963 3.675 0 50 CHAA Cc1csc2nc([C@@H]3C[C@H]3c3ccccc3)nc(O)c12 585138661 ZWNJYIZGUVHQGF-NWDGAFQWSA-N 282.368 3.976 0 50 CHAA Cc1c(Cl)cccc1NC(=O)c1cccc(O)c1 19838241 MADKDESEMYMUEJ-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA C[C@@H](c1ccncc1)N(C)CCCc1ccc2c(c1)CCO2 190210334 VEKRTRWXDMMDKW-HNNXBMFYSA-N 296.414 3.642 0 50 CHAA C[C@@H](Nc1nc(-c2ccccc2)ns1)c1ccncc1 193370296 UWVSBVWRZNZPBO-LLVKDONJSA-N 282.372 3.773 0 50 CHAA CN1CCC(N(C)Cc2ccc(Cl)c(Cl)c2)CC1 200523 HLDFRMGZEJRVCA-UHFFFAOYSA-N 287.234 3.519 0 50 CHAA CC(C)(O)CCn1ccnc1-c1cccc(C(F)(F)F)c1 1857675914 LQUQKEGEPRKSLQ-UHFFFAOYSA-N 298.308 3.730 0 50 CHAA Clc1cnccc1CN1CCC(c2ccncc2)CC1 191636343 HDTKMPPMKOSYTI-UHFFFAOYSA-N 287.794 3.510 0 50 CHAA FC(F)(Br)c1nc2ccc(Cl)cc2[nH]1 307291056 JDDVBFHFHGYLJY-UHFFFAOYSA-N 281.487 3.661 0 50 CHAA CCCN(C)C(=O)Nc1ccc([C@@H]2CC2(F)F)cc1 2325782122 ZWIRIZXKPOUEGK-LBPRGKRZSA-N 268.307 3.683 0 50 CHAA CC(=O)Nc1ccc(NC(=O)CC2CCCCC2)cc1 316728 OAVUTCAROFXDAS-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1Cl 317536 WUFWCBQCHDRQOT-UHFFFAOYSA-N 289.718 3.629 0 50 CHAA Cc1ccc(OCC(=O)Nc2cc(C)c(C)cc2O)c(C)c1 330852 WQPKGEGRPBEEDA-UHFFFAOYSA-N 299.370 3.643 0 50 CHAA CCC[C@@H](C)NC(=O)c1c(Cl)cccc1Cl 441523 OYVARZKXDXJICR-MRVPVSSYSA-N 260.164 3.912 0 50 CHAA CCC[C@@H](C)NC(=O)COc1ccc(Cl)cc1Cl 2774079 QHZPMUZPXKJKJE-SECBINFHSA-N 290.190 3.677 0 50 CHAA Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1 3722646 XYDVHKCVOMGRSY-UHFFFAOYSA-N 266.369 3.983 0 50 CHAA in-vitro c1ccc(-c2ccc(OCCn3ccnc3)cc2)cc1 4841891 SWUXHIDBUWCREV-UHFFFAOYSA-N 264.328 3.629 0 50 CHAA CC[C@H](C)Sc1nnc(NC(=O)c2ccccc2)s1 6702349 BQOXXUMBXRWFJT-VIFPVBQESA-N 293.417 3.681 0 50 CHAA CC(C)c1ccc(NC(=O)NCc2cccnc2)cc1 6715710 QPEDEZPOXAIOJO-UHFFFAOYSA-N 269.348 3.527 0 50 CHAA Cc1cc(NC(=O)Nc2ccc(C(C)C)cc2)no1 6730403 OLJMJYHFTBJVMD-UHFFFAOYSA-N 259.309 3.750 0 50 CHAA C[C@H]1CCCN(Cc2cc(N3CCC[C@@H](C)C3)ccn2)C1 222021065 ZTKMJXOZSKARBH-JKSUJKDBSA-N 287.451 3.550 0 50 CHAA C(=C/c1ccccc1)\CN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 105205096 SJPXMCIXWRAKOX-LEARLUKTSA-N 296.458 3.506 0 50 CHAA Cc1ccc2oc(CN(C)Cc3ncc(C)[nH]3)c(C)c2c1 20537453 BOUQCQDYIOSONB-UHFFFAOYSA-N 283.375 3.713 0 50 CHAA COc1cc(CNC(=O)CCCCCC(C)C)ccc1O 5757941 VQEONGKQWIFHMN-UHFFFAOYSA-N 293.407 3.624 0 50 CHAA endogenous,in-man C/C=C/CC(=O)N(CC)Cc1ccc(Cl)cc1 67742644 IIUVYIURAVMJKT-HWKANZROSA-N 251.757 3.655 0 50 CHAA CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1ccoc1 72411246 MHPCMDVYOITMQZ-UHFFFAOYSA-N 287.403 3.615 0 50 CHAA COc1ccccc1[C@H]1CC(O)=Nc2c1cnn2C(C)C 71283373 NJJDQOBFKZGOJW-GFCCVEGCSA-N 285.347 3.596 0 50 CHAA CCOc1ccccc1[C@@H]1Nc2ccc(C)cc2C(=O)N1C 153679635 GCANBWWXIPIWFL-QGZVFWFLSA-N 296.370 3.590 0 50 CHAA C[C@@H]1C[C@@H](C)[C@@H](c2nc(-c3cccc4ncccc34)no2)O1 329667152 LGDMZBOERYQSBW-HFAKWTLXSA-N 295.342 3.771 0 50 CHAA Cc1nc(CN2CCC[C@@H](c3ccccc3C)C2)co1 72423900 SJOJXJJOFPTELH-OAHLLOKOSA-N 270.376 3.671 0 50 CHAA CCC(CC)C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221031680 XWSNHYHGZYOUTP-STQMWFEESA-N 299.411 3.523 0 50 CHAA C[Si](C)(C)[C@@H](Oc1ccccc1)n1nnc2ccccc21 195813115 RROSOUKXERTOSL-MRXNPFEDSA-N 297.434 3.886 0 50 CHAA CC[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1 239135358 LCZSTHIODUZSKX-OWCLPIDISA-N 257.377 3.581 0 50 CHAA Cc1nc2cc(Br)c(F)cc2n1C(C)C 95495607 KBZZQXZLCGOZDD-UHFFFAOYSA-N 271.133 3.827 0 50 CHAA O=C(O)c1c(-c2ccc(F)cc2F)coc1C(F)F 725245748 FQIOOKGMHFTUSV-UHFFFAOYSA-N 274.169 3.861 0 50 CHAA O=C(O)c1ccc(-c2cccc(Cl)c2)cc1F 44367168 MNRXPTXPQMHPAT-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro CC(C)C[C@@H](C(=O)N(C)c1ccccc1)n1cccc1 888105083 WNAGACPWUNVNRM-INIZCTEOSA-N 270.376 3.738 0 50 CHAA CC(=O)Nc1cccc(N[C@H]2CCOC[C@@H]2CC(C)C)c1 1616041519 XWVARHNVWTVYPK-YOEHRIQHSA-N 290.407 3.508 0 50 CHAA CCCN1CCC(Nc2ccc(Cl)cc2)CC1 3683720 XPVHDSXWTRRAIL-UHFFFAOYSA-N 252.789 3.626 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1 461769 ZVJDMYGLIRZPQA-MDZDMXLPSA-N 255.292 3.786 0 50 CHAA c1ccc(CCNCc2ccc3[nH]ccc3c2)cc1 15424180 QNMQDKKONVTKQI-UHFFFAOYSA-N 250.345 3.500 0 50 CHAA biogenic Cc1ccc2nc(C)cc(NC(=O)c3ccco3)c2c1 16650145 PDDMYSCZSLAGPT-UHFFFAOYSA-N 266.300 3.697 0 50 CHAA CCc1ccc(CN2CCN(C3CCCCC3)CC2)cc1 19842396 LJVJTEXKTXQCQO-UHFFFAOYSA-N 286.463 3.699 0 50 CHAA CCCc1occc1C(=O)NC1(c2ccc(OC)cc2)CC1 336979291 BOXKPQVRQDFLLY-UHFFFAOYSA-N 299.370 3.660 0 50 CHAA O=[S@@](Cc1noc(C2CCCCC2)n1)C1CCCCC1 158854829 CVQOASVWGRTHMJ-HXUWFJFHSA-N 296.436 3.699 0 50 CHAA Fc1cc(OC[C@H]2C[N@@]2C2CCC2)cc(-c2cccnc2)c1 1875380128 GBTCBHZPPNMGBM-UTKZUKDTSA-N 298.361 3.503 0 50 CHAA Cc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c(Cl)c1 300271911 KAHOWODVHWFFNT-RDJZCZTQSA-N 293.838 3.775 0 50 CHAA COc1ccc(-c2csc(Nc3ccccn3)n2)cc1 284682 AFUHQKWBXCCDKC-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA C[C@@H]1CCCC[C@@H]1CCNC(=O)NC[C@H]1CC2CC1C2 2325842929 NCILISUKLKQGHB-WEIUDFCLSA-N 278.440 3.548 0 50 CHAA O=C(O)[C@@H](Sc1cnc2ccccc2n1)c1ccccc1 156731 HCPSYWQSQVFIRP-HNNXBMFYSA-N 296.351 3.548 0 50 CHAA O=C(Cc1ccccc1)N1CCC[C@H]1c1ccccc1 286497 HNKVQXWJPWTMQF-KRWDZBQOSA-N 265.356 3.593 0 50 CHAA Cc1cccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1 328713 HNGBLVCITASLOU-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA O=C(O)c1ccccc1COc1ccccc1Cl 381994 JCXZPOKVGCJMCQ-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA COc1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1 471207 SWYHVSWQJBGHCA-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CO 1589789 YJUJEOHFRXOTNW-BASVNZDBSA-N 250.341 3.522 0 50 CHAA COCCCNCCCOc1ccc(C(C)C)c(C)c1 3002228 PMBOKQUIIDDIIR-UHFFFAOYSA-N 279.424 3.513 0 50 CHAA CCOc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1OC 4840282 MDEKSGMDPYVPTE-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA Cc1cccc(C(C)(C)C)c1OCCN1CCCC1 4845466 RYKGKNLSWBIJOV-UHFFFAOYSA-N 261.409 3.767 0 50 CHAA C[C@@H](Oc1ccccc1)c1nc(-c2ccccc2)no1 6730251 GEWZPCOHFIEEKC-GFCCVEGCSA-N 266.300 3.877 0 50 CHAA CCN(CC)Cc1c(C)nc2c(C)cc(C)cc2c1O 8714102 RMIXQXZUHNZVML-UHFFFAOYSA-N 272.392 3.707 0 50 CHAA Fc1cccc(Cl)c1NCc1noc(-c2ccoc2)n1 225501709 NXEREUNVCNQNEE-UHFFFAOYSA-N 293.685 3.734 0 50 CHAA OCc1ccccc1-c1ccc(CN2CCCCC2)cc1 65470486 MBTIUZKVXPRDMO-UHFFFAOYSA-N 281.399 3.832 0 50 CHAA CCn1c(CN2CCC[C@@H]2c2ccc[nH]2)nc2ccccc21 127423819 WHOKQPGQGRKDGQ-MRXNPFEDSA-N 294.402 3.721 0 50 CHAA CCN(CC)CCCOc1ccc(C)cc1Cl 2901546 ARTDHUYGJLVUHE-UHFFFAOYSA-N 255.789 3.759 0 50 CHAA Cc1noc(C)c1CN1CCCC[C@H]1CCc1ccccn1 215787291 PPVQAVVKSNZNRS-KRWDZBQOSA-N 299.418 3.674 0 50 CHAA Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 225246034 RWEXNDCZHBBNIS-MJVIPROJSA-N 263.768 3.567 0 50 CHAA CCC[C@@]1(c2cccc(OC(C)C)c2)CCN(C)C1 96027467 SASPIDXJSZVDCG-QGZVFWFLSA-N 261.409 3.847 0 50 CHAA Nc1ccc(-c2cccc(CN3CCCC3)c2)cc1 96165178 HXYXZZZXWTVTPS-UHFFFAOYSA-N 252.361 3.532 0 50 CHAA Fc1ccccc1COc1cc(Br)ccn1 255189479 QCTVJTYQHGDLEK-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA C[C@H](NC(=O)c1ccc2scnc2c1)C1=CCCCC1 670448134 HULCXBDCODDFOI-NSHDSACASA-N 286.400 3.915 0 50 CHAA Cc1cc(SCCc2cnn(C)c2)nc2ccccc12 170631415 DTWYYAVXGPAZGD-UHFFFAOYSA-N 283.400 3.612 0 50 CHAA Cc1ccc(C(=O)N(Cc2ccsc2)c2cccnc2)o1 193508137 WGUKEVGRTBYZIG-UHFFFAOYSA-N 298.367 3.892 0 50 CHAA Cc1cc(NC(=O)N[C@H](C)c2ccc(C)s2)sn1 749242219 UONCLUHHTSVRQL-SECBINFHSA-N 281.406 3.704 0 50 CHAA Cc1cccc(COc2ccc(Cl)cc2C(=O)O)c1 11860592 WFXZGELNRDMYOZ-UHFFFAOYSA-N 276.719 3.926 0 50 CHAA CCOC(C)(OCC)c1ccc(Br)cc1 12957310 KFGZPBKZYURLEW-UHFFFAOYSA-N 273.170 3.695 0 50 CHAA COc1cccc(C(=O)[C@@H]2CCCN(C3CCCC3)C2)c1 14970809 AAZFPZJVTNLFOV-OAHLLOKOSA-N 287.403 3.533 0 50 CHAA Cc1cscc1NC(=O)N[C@@H](c1ccncc1)C1CC1 930503351 QJGVEBHFHDKCEG-CQSZACIVSA-N 287.388 3.724 0 50 CHAA O=C(O)c1ccc(OCc2ccc(C(F)(F)F)o2)cc1 1857533542 LZNSMFVNDRCSQT-UHFFFAOYSA-N 286.205 3.576 0 50 CHAA O=C(NCc1cc2ccccc2[nH]1)[C@H]1C[C@@H]1c1ccccc1 1140633800 OSAYXTCNEHEWIV-SJORKVTESA-N 290.366 3.588 0 50 CHAA Nc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1 4845723 HXUATDOIRQCODY-UHFFFAOYSA-N 291.350 3.860 0 50 CHAA C[C@H]1C[C@H]1Nc1ncc(Cl)c(Nc2ccc(F)cc2)n1 2325822876 TYVTWCXWYZFSCS-QPUJVOFHSA-N 292.745 3.833 0 50 CHAA c1ccc2cc(-c3nc(-c4ccncc4)no3)ccc2c1 78865 WJJGFVRABIHWDN-UHFFFAOYSA-N 273.295 3.952 0 50 CHAA O=C(O)[C@@H](Sc1nncc2ccccc12)c1ccccc1 128026 NBDVCFGPFZHFGK-AWEZNQCLSA-N 296.351 3.548 0 50 CHAA CCN(CC)C(=O)C[C@@H](c1ccc(F)cc1)c1ccco1 215899 VSNZANYKTHAKLA-HNNXBMFYSA-N 289.350 3.809 0 50 CHAA Cc1ccc(NC(=O)c2ccc(Br)o2)cc1 240802 DLUUBMYYVYDOBP-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA O=C(Nc1cccc2ccccc12)[C@H]1CC12CCC2 284579 YGLOSFUWWAXVNT-CQSZACIVSA-N 251.329 3.969 0 50 CHAA CC1(C)CCCN(C(=O)Nc2cccc(Cl)c2)C1 494694 GJSYWZFBECIXSR-UHFFFAOYSA-N 266.772 3.994 0 50 CHAA CCCn1c([C@H](O)c2ccccc2OC)nc2ccccc21 502195 QIEKOLCLJVSZDT-QGZVFWFLSA-N 296.370 3.537 0 50 CHAA Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1 441418 RPJQDUYUKGYMTH-UHFFFAOYSA-N 284.142 3.825 0 50 CHAA CCOC(=O)Nc1nc(-c2ccccc2)c(C)s1 476002 IFFOBFOAKGBWME-UHFFFAOYSA-N 262.334 3.687 0 50 CHAA in-vitro CCCCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1 2027958 XEPWJZBIXZBYDF-UHFFFAOYSA-N 297.354 3.980 0 50 CHAA Cc1cc(C(=O)N[C@H]2CCCc3ccccc32)c(C)o1 3387740 ZQDBECNICNLQLK-INIZCTEOSA-N 269.344 3.704 0 50 CHAA CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O 4196753 YEFGGTAFRZXAOF-UHFFFAOYSA-N 291.734 3.697 0 50 CHAA Cc1ccc2[nH]c(CCC(=O)Nc3ccc(F)cc3)nc2c1 4999427 VJJUYQUFWVSACA-UHFFFAOYSA-N 297.333 3.582 0 50 CHAA Cc1ccccc1CC(=O)NCc1ccccc1Cl 6730168 FNRVWTYOHUZORE-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA O=C(Cc1ccc(Cl)cc1)Nc1c(F)cccc1F 10325468 HHJOIQDRQVDXNV-UHFFFAOYSA-N 281.689 3.799 0 50 CHAA CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1cccs1 225505714 JAVHCXDQHKSOFZ-HNNXBMFYSA-N 284.384 3.754 0 50 CHAA c1ccc(CSCCn2nccc2-c2ccncc2)cc1 225728815 HWPDOWQWAFWDFQ-UHFFFAOYSA-N 295.411 3.879 0 50 CHAA O=C(Cc1ccc(F)cc1F)c1ccc(F)cc1 50885642 XJLVTVJENFBUPN-UHFFFAOYSA-N 250.219 3.529 0 50 CHAA c1ccc(-c2ccc(CNCCCn3ccnc3)cc2)cc1 35268954 YDFVCRRQJKAMOI-UHFFFAOYSA-N 291.398 3.730 0 50 CHAA CN(C)C(=O)c1cccc(-c2cccc3cnccc23)c1 426510425 UJYZAZHZWBXNEA-UHFFFAOYSA-N 276.339 3.604 0 50 CHAA Oc1ccccc1-c1csc(-c2ccncc2)n1 84847181 IJAOLTKSJPWGRO-UHFFFAOYSA-N 254.314 3.578 0 50 CHAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ccncc1 249234506 LHQRDAMNCVMUJH-QMCVQRASSA-N 284.403 3.571 0 50 CHAA CCOC(=O)Cc1cc(OC(F)F)cc(Cl)c1Cl 263624710 SUKSUWFNWNWHIA-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Nc1cc(Cl)cc(Br)c1OC(F)(F)F 263623011 CVFWMAISKIVSSO-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA C=CC(=O)N[C@@H](c1ccc(CC(C)C)cc1)C1CC1 1335284042 NIQXHYXCZPWPJA-KRWDZBQOSA-N 257.377 3.638 0 50 CHAA COC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)cc1 213894 BIRFFQSQZPGKCZ-UHFFFAOYSA-N 293.725 3.878 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)c1cccs1 37551 KQUKTZITGYFOHU-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA O=C(c1ccc(Br)cc1)c1cccs1 11631550 DDUPBKRQEURUSF-UHFFFAOYSA-N 267.147 3.742 0 50 CHAA Cc1ccc(N[C@H]2CCCN(C(=O)C3CCC3)C2)cc1C 11938279 TVWJTAQQHRBMAZ-KRWDZBQOSA-N 286.419 3.506 0 50 CHAA CCc1c(C(=O)Nc2ncc(C)s2)csc1C 13329773 GMHOVSXVOFLIKQ-UHFFFAOYSA-N 266.391 3.636 0 50 CHAA COc1cccc(-c2ccc(CNCc3cccnc3)o2)c1 15356865 VSTOAIZVFFWVSC-UHFFFAOYSA-N 294.354 3.640 0 50 CHAA O=Cc1ccc(OCc2cccc(Br)c2)cc1 2558331 RNVLQBDBEJCTRG-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro Fc1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21 19688756 HICUPXVNZAHKJG-INIZCTEOSA-N 266.319 3.542 0 50 CHAA biogenic,in-vitro CCC(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)no1 1142714792 DSDOGUDOAMKEJU-UHFFFAOYSA-N 284.237 3.709 0 50 CHAA CC(C)c1nsc(NCc2ccccc2-c2ncc[nH]2)n1 952963266 FHZZQZMIAIRXGO-UHFFFAOYSA-N 299.403 3.664 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@@H]2CCC[C@H]21)c1cccc(F)c1 2325874920 BGTRHRIEGUCNQW-ATVPRXPUSA-N 276.351 3.909 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc(Cl)cc1 286703 IIKOCBUFXKHPAS-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA COc1ccccc1NC(=O)c1ccc(C)c(Cl)c1 356542 BNGZMHRXJWYYOW-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2)cc1 390050 PAWOCZXHIWEDEI-UHFFFAOYSA-N 292.791 3.653 0 50 CHAA O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 409686 XJPOXFZSJLGUNM-UHFFFAOYSA-N 290.706 3.713 0 50 CHAA CN1CCC2=C(C1)[C@H](c1ccccc1)c1ccccc12 968340 ISFHAYSTHMVOJR-LJQANCHMSA-N 261.368 3.921 0 50 CHAA world COc1nccn2c(-c3ccc4ccccc4c3)cnc12 2356144861 PFPNSJSBBSHDEV-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA Cc1c(Cl)ccc(OCCCCN(C)C)c1C 2823340 TUISUFVGDIEQJB-UHFFFAOYSA-N 255.789 3.677 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 4700914 XBSXNNWMBODDKJ-PGBRGIIUSA-N 299.414 3.539 0 50 CHAA CC(=O)c1ccccc1OCc1nnc(-c2ccccc2)o1 4869800 JMKAPDYUKCYQAS-UHFFFAOYSA-N 294.310 3.518 0 50 CHAA Cc1cc(C)n(C(=O)/C=C/c2c(F)cccc2Cl)n1 4902607 ZPKSXVYOZDBNQC-VOTSOKGWSA-N 278.714 3.646 0 50 CHAA CCN(Cc1ccccc1)Cc1ccc(NC(C)=O)cc1 6274629 QXGRMXPNEYHYTE-UHFFFAOYSA-N 282.387 3.667 0 50 CHAA CC(C)Oc1ccc(NC(=O)C2CCCCC2)cc1 8569133 PFZHDRCEJPZWGV-UHFFFAOYSA-N 261.365 3.993 0 50 CHAA Cc1cccc([C@@H]2CCCN2C(=O)c2cc(C3CC3)on2)c1 21790921 ZAUYNNWZIZUVJX-INIZCTEOSA-N 296.370 3.838 0 50 CHAA Cc1noc(C)c1CC(=O)Nc1cccc2ccccc12 22391249 VOKUEVOZOARQDC-UHFFFAOYSA-N 280.327 3.626 0 50 CHAA C[C@H]1C[C@]2(C[C@@H](C)c3ccccc3N2)[C@H](C)CN1C 101112153 DSXWYDFCIRWJDM-VWPFQQQWSA-N 258.409 3.705 0 50 CHAA Cc1ccc(C[C@@H](C)N[C@H](C)c2nc(C(C)C)no2)cc1 20454276 DESUOOVDXCMDOW-ZIAGYGMSSA-N 287.407 3.783 0 50 CHAA Cc1ccc(O)c([C@@H](O)c2ccc(Br)cc2)c1 3846811 AUUDBCZJTUTWFK-AWEZNQCLSA-N 293.160 3.545 0 50 CHAA biogenic O=C(O)[C@@H](c1ccc(Cl)cc1Cl)N1CCCCC1 37362106 DHWQRWLBQISUPU-GFCCVEGCSA-N 288.174 3.605 0 50 CHAA CCOc1ccccc1OCCCCNC(C)(C)C 5908654 SACIJHMKEDPLHX-UHFFFAOYSA-N 265.397 3.632 0 50 CHAA Cc1cc(CN2CCCC[C@H]2c2ccnn2C)c(C)s1 253397054 HVAXPQGKGYAFDL-INIZCTEOSA-N 289.448 3.826 0 50 CHAA O=C(Nc1ccccc1CN1CCCC1)[C@H]1CC=CCC1 41970847 RHAVWTYZIZGUNG-HNNXBMFYSA-N 284.403 3.577 0 50 CHAA CC(=O)c1ccc(-c2ncnc3sc(C)cc23)s1 426593683 KESQHVVDAYZRLA-UHFFFAOYSA-N 274.370 3.931 0 50 CHAA O=C1/C(=C/c2ccccc2)CC[C@@]2(CCCO2)[C@@]12CCCO2 43763720 RUANXNKNYYZHHD-VPFHTWTBSA-N 298.382 3.531 0 50 CHAA O[C@]12CCCC[C@H]1CN(Cc1cc3ccccc3o1)CC2 97698785 OIDPQTUHUSLSGG-YJBOKZPZSA-N 285.387 3.560 0 50 CHAA CC(C)OCCC(=O)N1CC2(CCC2)[C@@H]1c1ccccc1 294240575 QWWJPNIFTIUDRT-KRWDZBQOSA-N 287.403 3.555 0 50 CHAA COc1cncc(-c2cccc([C@@H](C)N3CCCC3)c2)c1 534593122 HMPAAKHTPAVTPC-CQSZACIVSA-N 282.387 3.914 0 50 CHAA Cc1c(CN(C)[C@@H](C)c2ccncn2)[nH]c2ccc(F)cc12 823652581 HIGJWXIFARIZHR-LBPRGKRZSA-N 298.365 3.598 0 50 CHAA COc1cccc(Oc2ccc(Br)cn2)c1 42388999 LHJUBVGGSUQXBE-UHFFFAOYSA-N 280.121 3.645 0 50 CHAA in-vitro COc1ccccc1[C@@H](C)N(C)Cc1n[nH]c(C)c1Cl 1506410802 XOTUHHVLYWKMJR-LLVKDONJSA-N 293.798 3.573 0 50 CHAA Cc1ccc(CN2C(=O)S/C(=C\c3ccco3)C2=O)cc1 1130056 YHHQNQXCXAZCDE-ZROIWOOFSA-N 299.351 3.825 0 50 CHAA COc1cc(C)c(Br)cc1Br 393873 CDLNHQVKSMDSAI-UHFFFAOYSA-N 279.959 3.529 0 50 CHAA in-vitro CC(C)(C)C1CCC(CN2CCC(C(=O)O)CC2)CC1 122525544 DYUDRHSWUNBJKD-UHFFFAOYSA-N 281.440 3.636 0 50 CHAA CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)N1CCCCC1 13326125 IRGDYPVJPGOCPF-CQSZACIVSA-N 295.810 3.818 0 50 CHAA Cc1ccc(N)c(-c2nnc(-c3ccc(Cl)cc3)o2)c1 16527293 CSMLPEOUWQVUHP-UHFFFAOYSA-N 285.734 3.948 0 50 CHAA CCN1CC[C@@H](n2ccnc2-c2cc(Cl)ccc2F)C1 1857733558 ONNAGPASAZDAQR-GFCCVEGCSA-N 293.773 3.609 0 50 CHAA Cc1cc(F)ccc1NC(=O)NC1CCCCC1 6726189 YHBUVLHDKZSWFD-UHFFFAOYSA-N 250.317 3.588 0 50 CHAA Cc1cc(Cl)cnc1NC(=O)C1(C2CC2)CCC1 905713735 JDYBSBOQOZWQSJ-UHFFFAOYSA-N 264.756 3.562 0 50 CHAA CC1(C)CN(C(=O)[C@@H]2CCC3(CC3)C2)c2ccccc2O1 2325841538 ZAKQIWNVTGFIJE-CYBMUJFWSA-N 285.387 3.771 0 50 CHAA CC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 126097 XUOAOLVDPYABOJ-UHFFFAOYSA-N 259.393 3.856 0 50 CHAA COc1ccc(C(=O)Nc2cccc(C)c2C)c(OC)c1 209649 UJDXKVNETRIGQS-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA O=C(Nc1ccc(Cl)cc1)Nc1ccccc1O 406736 NGDSUQAVSGJMFZ-UHFFFAOYSA-N 262.696 3.690 0 50 CHAA Cc1cc(C)c2oc(-c3cc(N)cc(C)c3O)nc2c1 4736612 DETYUHACMILWIO-UHFFFAOYSA-N 268.316 3.708 0 50 CHAA CC(C)(C)ONC(=O)Nc1ccc(C(F)(F)F)cc1 135543844 QNNKBNRTKFMXRB-UHFFFAOYSA-N 276.258 3.557 0 50 CHAA CCOc1ccccc1-c1ccc(C(=O)NC2CC2)cc1 67489787 RUUFRRJWRFJUEU-UHFFFAOYSA-N 281.355 3.645 0 50 CHAA Cc1cnccc1CN(C)c1ncnc2sc(C)c(C)c12 65526488 LQXFBSDTPNKRFW-UHFFFAOYSA-N 298.415 3.648 0 50 CHAA COc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1 67786393 LLGCOKKKJPNAML-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA O[C@H]1CCCC[C@@]23C=CC[C@@]2(C=CC3)CCCC[C@H]1O 38778862 VIWVEZZYZQTWKJ-XWTMOSNGSA-N 276.420 3.735 0 50 CHAA CN(CC1CC1)[C@H](c1ccccc1)c1ccccn1 126974607 FWAYZCCNBZXXRD-QGZVFWFLSA-N 252.361 3.513 0 50 CHAA Cn1cccc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 126876181 SBUANZRZJUIOGK-CQSZACIVSA-N 295.386 3.546 0 50 CHAA Cc1csc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)n1 77505639 BLRNWXHBCQIYRC-LBPRGKRZSA-N 298.415 3.712 0 50 CHAA O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1cc(C2CC2)on1 241846662 SMQITXNPKYOHAY-LSDHHAIUSA-N 296.370 3.618 0 50 CHAA CC[C@@H](NC[C@@H](O)c1cccc(C)c1)c1ccccc1F 180958430 RGTHKKULYUIQRW-QZTJIDSGSA-N 287.378 3.908 0 50 CHAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NCC2CCCC2)CC1 238192492 WTUFEALJAPPSMK-SHTZXODSSA-N 296.455 3.602 0 50 CHAA COc1ccc(C=O)cc1O[C@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 526056058 KUAUQMSSLUXNMO-CLBVLKOUSA-N 286.371 3.711 0 50 CHAA CC(C)c1cc(CN2CCCC[C@H]2c2ccccn2)on1 252489983 KGTWGLJUTONGEU-KRWDZBQOSA-N 285.391 3.920 0 50 CHAA CC[C@H](NC(=O)c1c(C2CC2)n[nH]c1C)c1cccs1 822662154 LRVXORJUYOZGQB-NSHDSACASA-N 289.404 3.538 0 50 CHAA CC(C)c1nnsc1CN1CCC[C@@H]1c1ccco1 243893019 ANMXJYRGFKULOY-LLVKDONJSA-N 277.393 3.592 0 50 CHAA COc1cccc(CCNc2ncnc3ccc(C)cc23)c1 170638327 JAJICRBILYFBRA-UHFFFAOYSA-N 293.370 3.601 0 50 CHAA C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccnn1C 192245927 ALVSJUZCBNKPHY-OAHLLOKOSA-N 291.398 3.860 0 50 CHAA COc1ccc(C=O)cc1OCCCc1ccccc1 11823993 YEQNNXTUNBZAFD-UHFFFAOYSA-N 270.328 3.519 0 50 CHAA c1ccc2c(c1)c1ccccc1n2CCCN1CCOCC1 19855664 FSCCHAOQJAMNDN-UHFFFAOYSA-N 294.398 3.517 0 50 CHAA COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1 1242113823 HNYBTVKYLVLWCB-UHFFFAOYSA-N 265.312 3.924 0 50 CHAA in-vitro CC(C)[C@@H]1CC[C@@H](C)Cc2nnc(Cc3ccc(O)cc3)n21 2100555343 RRGDNORWRUQZRS-CJNGLKHVSA-N 299.418 3.744 0 50 CHAA OCCCCN[C@H]1CC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840865 UVVRQQWLHNJBEO-RISCZKNCSA-N 288.218 3.602 0 50 CHAA Oc1ccc(Cl)cc1Nc1ncnc2ccccc12 132622 DATCFPCKKPQISZ-UHFFFAOYSA-N 271.707 3.732 0 50 CHAA COc1nnc(-c2ccc(C)cc2)c2ccccc12 188661 FHWTUFMSKRSCOM-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)OCc1ccco1 397270 OWOJBVIFDHKRPZ-UHFFFAOYSA-N 265.696 3.990 0 50 CHAA COc1cccc(OC)c1[C@](O)(c1ccccc1)C(C)C 2172713 JKSXIPCWMFEHKQ-GOSISDBHSA-N 286.371 3.596 0 50 CHAA c1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1 2480166 ONMJBLRZULUDFX-UHFFFAOYSA-N 280.356 3.732 0 50 CHAA Cc1ccc(OCCOCCNC(C)C)c(C(C)(C)C)c1 2975072 MNISRHMKEMMIAB-UHFFFAOYSA-N 293.451 3.686 0 50 CHAA Cc1ccccc1C(=O)NCCSc1ccccc1 2982919 MEFWZKXYBCMXPK-UHFFFAOYSA-N 271.385 3.517 0 50 CHAA CCOc1ccc(OCCCOc2ccccc2)cc1 4701957 QMEAXKUVNSAOLM-UHFFFAOYSA-N 272.344 3.933 0 50 CHAA O=C(Cc1cccc(F)c1)Nc1ccc(Cl)cc1 4858493 ACXMICZSOWSWCB-UHFFFAOYSA-N 263.699 3.660 0 50 CHAA Cc1ccc2occ(C(=O)c3ccccc3Cl)c(=O)c2c1 187400 YZXWBOWAKYQTOB-UHFFFAOYSA-N 298.725 3.986 0 50 CHAA CC[C@H](NC(=O)c1ccc(CC(C)C)cc1)c1nc(C)c[nH]1 217859279 YSLKCYQUDKCKSX-INIZCTEOSA-N 299.418 3.798 0 50 CHAA Cc1ccnc(-c2csc(NCCC(C)C)n2)c1 242048056 VSHIJDRDIIDQPI-UHFFFAOYSA-N 261.394 3.972 0 50 CHAA C[C@H](N[C@H](C)[C@@H](O)c1ccccc1)c1cccnc1Cl 290280956 MFSORKBWTZSMRS-YWPYICTPSA-N 290.794 3.508 0 50 CHAA O=C(O)c1c(Br)cccc1-c1ccccc1 143232153 UJKBEQICHOOGBO-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCCCSCc1ccc(F)cc1 97681897 GUYBDWDBDWINRT-CQSZACIVSA-N 295.423 3.611 0 50 CHAA CCc1cccc(C(=O)N2CCC[C@]2(C)CC(C)C)c1O 622638357 WNOOQDVQTPLGHY-GOSISDBHSA-N 289.419 3.995 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@@]3(C)[C@H]1C(=O)C2 257358285 SPJUEQDDFYWVQF-GQCXVOEYSA-N 290.447 3.959 0 50 CHAA CCCCOc1c(OC)ccc(Br)c1F 261494301 UNKHBLADVLOVHX-UHFFFAOYSA-N 277.133 3.776 0 50 CHAA COCC[C@H](C)NCCc1c(C)[nH]c2c(C)c(C)ccc12 584888317 PKMXRLMALKNSGY-ZDUSSCGKSA-N 288.435 3.650 0 50 CHAA Cc1n[nH]c(C)c1CNc1cccc(NCC(F)(F)F)c1 585118079 AOFZBQSBASRNCA-UHFFFAOYSA-N 298.312 3.613 0 50 CHAA CCCC[C@@H](Nc1ncc(Cl)cn1)c1cccnc1 1506404477 DRRXLNUYDAATBQ-CYBMUJFWSA-N 276.771 3.868 0 50 CHAA Cc1cccc(C(=O)OCc2c(F)cccc2Cl)c1O 5059822 PYDVMMZVUWRSJM-UHFFFAOYSA-N 294.709 3.850 0 50 CHAA C[C@H]1CN(Cc2cccc(F)c2)Cc2ccccc2O1 12163297 WJGHLLSXXZRHAB-ZDUSSCGKSA-N 271.335 3.609 0 50 CHAA CC(C)Cc1cn[nH]c1[C@H]1CCCN(Cc2ccco2)C1 19788938 CKKPAZQIXXQEFD-AWEZNQCLSA-N 287.407 3.581 0 50 CHAA Cc1cc(-c2nc(C(C)(C)C)no2)c2ccccc2n1 19812829 UTOGYTMDXQKBJO-UHFFFAOYSA-N 267.332 3.891 0 50 CHAA Fc1ccc(-c2nccn2CC[C@H]2CCCOC2)c(F)c1 1857673208 LKGLDYOSDSNJLK-GFCCVEGCSA-N 292.329 3.645 0 50 CHAA C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21 242382 WBGOZXFMJLDJFS-UHFFFAOYSA-N 271.343 3.880 0 50 CHAA biogenic O=C(Nc1cccc2cccnc12)c1cccc(F)c1 362896 PSGCTOZNNQZEOR-UHFFFAOYSA-N 266.275 3.626 0 50 CHAA O=C(Cc1ccccc1)Nc1ccc(F)c(Cl)c1 438323 GPCICAYAHVVFAP-UHFFFAOYSA-N 263.699 3.660 0 50 CHAA Brc1cccc(OCCCNC2CCCC2)c1 2845236 MUXNXBLPWIJRTH-UHFFFAOYSA-N 298.224 3.750 0 50 CHAA COc1ccccc1-c1noc(-c2ccccc2F)n1 2882784 DZZRXKKNTZASCO-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA CCCCCC(=O)CCn1c(=O)sc2ccccc21 3106395 FOGHNIDCKFSQPG-UHFFFAOYSA-N 277.389 3.603 0 50 CHAA O=C(O)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cccc12 3742527 JHHMQCAAPCFYCB-UHFFFAOYSA-N 287.265 3.740 0 50 CHAA Cc1cc(C(C)(C)C)ccc1OCCN1CCCC1 4845178 UXGQGAYTSOWVHY-UHFFFAOYSA-N 261.409 3.767 0 50 CHAA CC(=O)OC[C@H]1CC2c3ccccc3C1c1ccccc12 400403 ZZRBJKCHMGEJLC-XYJCDUHRSA-N 278.351 3.847 0 50 CHAA biogenic Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 2783606 OTZFRPSVWHWSLY-WCBMZHEXSA-N 287.310 3.913 0 50 CHAA COc1cc(C)c(-c2nc(C)nc(C)c2C)c(C)c1 426412628 BNKPQCUEZLSVDE-UHFFFAOYSA-N 256.349 3.694 0 50 CHAA CC(C)(C)OC(=O)[C@@H](c1ccccc1)N1CCCCC1 96026414 ZVVPXXIGFUUHNP-OAHLLOKOSA-N 275.392 3.555 0 50 CHAA CCCOc1cc(NC(C)C)c(N)cc1Br 95494814 PYVSAHUCQAWLKA-UHFFFAOYSA-N 287.201 3.640 0 50 CHAA C1CCN(C[C@@H]2CO[C@]3(CC[C@@H]4CCCC[C@H]4C3)O2)CC1 239432990 XBGMCAWJVPHBRD-WNRNVDISSA-N 293.451 3.574 0 50 CHAA Nc1nc(Cl)c(C(F)(F)F)c(Cl)c1Cl 230533010 SROUHCMANIDEKY-UHFFFAOYSA-N 265.449 3.643 0 50 CHAA CCSC[C@H](C)NCc1cc(-c2cccc(F)c2)no1 534629403 NRMZOSKCEFRCFZ-NSHDSACASA-N 294.395 3.712 0 50 CHAA CC(=O)c1ccc2c(c1C)N(C(C)=O)C(C)(C)C[C@@H]2C 575473203 NEGPMIYRDYQNHW-JTQLQIEISA-N 273.376 3.836 0 50 CHAA CCC/C=C/c1nc(-c2ccc(F)c(CN(C)C)c2)no1 664789511 BBDVXTNIXGKXDB-VOTSOKGWSA-N 289.354 3.751 0 50 CHAA Brc1ccc(OCCCCn2ccnc2)cc1 2494052 NXYDWSHWKLXSEW-UHFFFAOYSA-N 295.180 3.505 0 50 CHAA Cc1nc([C@H](C)n2ccnc2-c2ccco2)cs1 1875249373 ZDUZTZGLVOFVPO-VIFPVBQESA-N 259.334 3.517 0 50 CHAA O=C(CCc1ccccc1)NCc1cccc(Cl)c1 5679376 UEOIQPKLLBPSMF-UHFFFAOYSA-N 273.763 3.589 0 50 CHAA Cc1ccc(-n2c(S)nnc2-c2ccccc2)cc1 5900350 KBHKRHWQRBASFL-UHFFFAOYSA-N 267.357 3.531 0 50 CHAA CCn1c(-c2csc3c2CCCCC3)n[nH]c1=S 19737338 FJICFWKVWQVMST-UHFFFAOYSA-N 279.434 3.958 0 50 CHAA Cc1ccc(-c2nccn2[C@H](C)c2ncccc2C)o1 1875247798 OTRXDAINDBBUKR-CYBMUJFWSA-N 267.332 3.764 0 50 CHAA CC(C)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1 200493 WASRRXYMRFYFOG-HUUCEWRRSA-N 289.375 3.640 0 50 CHAA O=C(c1cccn1C1CC1)N1CC[C@H](c2cccs2)C1 1875315917 MRHSQBHTDDDEOX-LBPRGKRZSA-N 286.400 3.514 0 50 CHAA C=CC(=O)Nc1csc(-c2cccc(Cl)c2)n1 1775997944 VTYXYHPZGSIFPJ-UHFFFAOYSA-N 264.737 3.588 0 50 CHAA C=CC(=O)Nc1ncc(Cc2ccccc2Cl)s1 1775996402 SSJJCYHETRTJTN-UHFFFAOYSA-N 278.764 3.512 0 50 CHAA CC1=Nc2ccc(I)cc2C1(C)C 118685383 GCSMQZIBGLQVLL-UHFFFAOYSA-N 285.128 3.675 0 50 CHAA C[C@@]12CCCC[C@H]1c1c(ccc3ccccc13)C(=O)N2 93587 WATQVSNWFYICCW-MAUKXSAKSA-N 265.356 4.000 0 50 CHAA CC[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)CCC3)CC1 2325772259 INTAONJRTABADC-WJYNOGRTSA-N 271.404 3.874 0 50 CHAA Cc1cccc(OCC(=O)Nc2cccc3c2CCCC3)c1 299167 QZYVPOVUSIDNLA-UHFFFAOYSA-N 295.382 3.891 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)N[C@H](C)CCc1ccccc1 318490 XGGBKANBFOGYAV-CVEARBPZSA-N 297.398 3.591 0 50 CHAA Clc1cccc(Cl)c1I 402223 ZMPGXSFTXBOKFM-UHFFFAOYSA-N 272.900 3.598 0 50 CHAA Cc1cccc2c(=O)cc(C)n(Cc3ccccc3)c12 459926 WWJQUQWRCWNYSY-UHFFFAOYSA-N 263.340 3.667 0 50 CHAA Cc1ccc2c(NC(=O)c3cccnc3Cl)cccc2n1 2349937 VTCWYVMLFXEULW-UHFFFAOYSA-N 297.745 3.844 0 50 CHAA Cc1ccc(-n2nc(-c3ccccc3C)cc2N)cc1 2532555 IBCAQUOBKMYSHW-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA Cc1cccc(O[C@H](C)c2nc(-c3ccncc3)no2)c1 4433149 ANGGKQHFHIVQKO-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA C[C@@H](CN1CCCC1)Oc1ccc2ccccc2c1 6794634 NBJPTRGONROFKL-AWEZNQCLSA-N 255.361 3.703 0 50 CHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCCCCC1 461441 PCMWGMHVHUTUCU-ZDUSSCGKSA-N 295.810 3.818 0 50 CHAA Cc1sc(Cc2nc(O)cs2)nc1-c1ccccc1 4089301 RJEADPAJVSGAAR-UHFFFAOYSA-N 288.397 3.871 0 50 CHAA C[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)c1ccco1 335868923 MXRSENLXMTZHEX-UKRRQHHQSA-N 269.344 3.688 0 50 CHAA COc1cc2ccccc2cc1CN[C@@H]1CCCOCC1 449254855 YVYUNXYZLLKPOM-QGZVFWFLSA-N 285.387 3.507 0 50 CHAA c1ccc(CC(Cc2ccccc2)N2CCCC2)cc1 226290036 VQECHRQHFMUVRS-UHFFFAOYSA-N 265.400 3.936 0 50 CHAA O=C(O)c1ccc(F)c(-c2cccc(Cl)c2)c1 49838187 DBZUPISCYQCHEO-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro C[C@@H](CN(C)Cc1cccc(F)c1)c1nccs1 183975728 YGJVOFZXRSGYRW-NSHDSACASA-N 264.369 3.518 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)c1cccc(Cl)c1 466878 AHEPHZRPIYWIHD-NSHDSACASA-N 290.746 3.999 0 50 CHAA C[C@H](CN(C)Cc1cnc2ccccc2c1)C(F)(F)F 216461950 PTAJGSUNHOPZLL-LLVKDONJSA-N 282.309 3.865 0 50 CHAA c1cncc(-c2cn3nc(NC4CCCCC4)sc3n2)c1 117617847 JOKCAWWOEVHILA-UHFFFAOYSA-N 299.403 3.597 0 50 CHAA CCc1cc(O)ccc1-c1ccc(N2CCCCCC2)nn1 1772711093 WPHPDEYWZXIPHW-UHFFFAOYSA-N 297.402 3.792 0 50 CHAA Cc1cccc(NC(=O)c2ccc(C(C)C)cc2)n1 5936119 QJHYVGLAABGFGR-UHFFFAOYSA-N 254.333 3.766 0 50 CHAA c1ccc(-c2ncc3c(n2)CCC[C@@H]3NC2CCC2)cc1 15077881 HVWWJRSAYWUPCJ-INIZCTEOSA-N 279.387 3.663 0 50 CHAA Cc1cncc([C@H]2CCN(c3nc4ccccc4s3)C2)c1 2325855874 SCECJIXEOSVNPT-ZDUSSCGKSA-N 295.411 3.994 0 50 CHAA c1ccc2c3c([nH]c2c1)CN(Cc1ccsc1)CC3 207712 APKZJNFDBMJIDM-UHFFFAOYSA-N 268.385 3.788 0 50 CHAA Fc1ccccc1N1CCN(CCCc2ccccc2)CC1 278110 IAZJQTIEHDHEQO-UHFFFAOYSA-N 298.405 3.581 0 50 CHAA CCOc1cccc(C(=O)Nc2ccc(C)cc2)c1 319098 BVLNYMKFRKPYON-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CCOc1ccccc1OC(=O)Nc1ccccc1OC 399661 CNBCOZKNDAWGTI-UHFFFAOYSA-N 287.315 3.705 0 50 CHAA C[C@H]1C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 3427757 BNDULEGBQAZDIA-BBRMVZONSA-N 265.356 3.548 0 50 CHAA CCOC(=O)c1ccc(N[C@H](C)c2ccccc2)c(N)c1 4343402 FQLVXJMZSUWDOB-GFCCVEGCSA-N 284.359 3.619 0 50 CHAA CC(=O)c1ccc(NC(=O)CCc2ccc(C)s2)cc1 4540260 STYQOASTGMWXQI-UHFFFAOYSA-N 287.384 3.830 0 50 CHAA Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)n[nH]2)cc1 6493766 XNPJHTCCKJYNTC-UHFFFAOYSA-N 295.317 3.777 0 50 CHAA CC[C@H](C)Sc1nnc(NC(=O)C2CCCCC2)s1 6703433 NITKILLIEAWUHH-VIFPVBQESA-N 299.465 3.948 0 50 CHAA COC(=O)C[C@H](C)c1nc(-c2ccc(C(C)C)cc2)no1 355505533 HHKPQLKFPJRXAG-NSHDSACASA-N 288.347 3.527 0 50 CHAA Cc1c[nH]c(CN(C)Cc2ccc3sccc3c2)n1 20855408 HAPWSSDJQPNIKM-UHFFFAOYSA-N 271.389 3.565 0 50 CHAA CC(=O)c1cc(-c2cccc3cccnc23)ccc1O 65454531 IJANXXLNGOELDV-UHFFFAOYSA-N 263.296 3.810 0 50 CHAA CC[C@H](C)c1n[nH]c2c1CN(Cc1ccsc1)CC2 20782895 DELKSZMBVQEQLN-NSHDSACASA-N 275.421 3.543 0 50 CHAA Clc1ccc(CN2CCCC[C@H]2CCn2ccnc2)o1 215704115 GGMXHWUVDADWEX-ZDUSSCGKSA-N 293.798 3.574 0 50 CHAA NC[C@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1 261986906 SGZHSVNIKNGGNQ-QGZVFWFLSA-N 296.414 3.650 0 50 CHAA CC[C@](C)(NCc1ccccc1OC)c1nc(C)cs1 174502518 QGVYPGXMSVVXKT-INIZCTEOSA-N 290.432 3.875 0 50 CHAA COC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1F 97757234 JGUQJBUFGOGSLU-UHFFFAOYSA-N 266.218 3.558 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ccc(NC3CC3)nn2)cc1 97155697 RZBOKLRVXODSHL-LBPRGKRZSA-N 283.375 3.815 0 50 CHAA Cc1noc(C2CC2)c1NC(=O)N1CCCC(F)(F)CC1 626499201 DSPUTPNAFVRMSM-UHFFFAOYSA-N 299.321 3.514 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]2O 254793055 YSIYIHBXKQHUCK-AGWIIJTJSA-N 292.463 3.751 0 50 CHAA COCC1(CNC(=O)Nc2ccccc2C(C)C)CCC1 282986719 XSESNZVEULVKCU-UHFFFAOYSA-N 290.407 3.748 0 50 CHAA CNCCCCOc1ccccc1-c1ccccc1 2049850 UJPVPNYJQYVQSO-UHFFFAOYSA-N 255.361 3.732 0 50 CHAA CCCCC[C@@H](C)n1nc(O)c2c(C)cc(C)nc21 5866244 SBSATEQMPCDNCN-GFCCVEGCSA-N 261.369 3.895 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCc2ccccc21 12380388 HSLNJQZXLWAVGI-CYBMUJFWSA-N 299.345 3.572 0 50 CHAA CCCc1ccc(C(=O)NCc2cccs2)cc1 13328578 MLBCBKSTBATBLZ-UHFFFAOYSA-N 259.374 3.631 0 50 CHAA CN(C)C(=O)C[C@H](c1ccccc1)c1cccc(Cl)c1 14948782 SKEQGARNUJIZGZ-MRXNPFEDSA-N 287.790 3.950 0 50 CHAA COc1ccc(NC(=O)C2[C@H]3CCC=CCC[C@H]23)cc1 18069184 IMMWUAGAFWRTBP-GJZGRUSLSA-N 271.360 3.626 0 50 CHAA FC(F)Oc1ccc(Br)c(Cl)c1 168517617 VQHYSKJPAFHWKT-UHFFFAOYSA-N 257.461 3.704 0 50 CHAA NC(=S)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 121876 FGJWEIQVLMFFOC-UHFFFAOYSA-N 298.289 3.527 0 50 CHAA CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C 169826 HRKGWPYFZAQHNA-UHFFFAOYSA-N 288.391 3.817 0 50 CHAA O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl 198948 GNZYHWLPACASRA-UHFFFAOYSA-N 291.134 3.841 0 50 CHAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2)nc1 295287 LEQAMRJBRBGSLX-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Oc1ccccc1F)c1ccc(Br)cc1 299942 OSKGAWXJRULZBC-UHFFFAOYSA-N 295.107 3.807 0 50 CHAA CC[C@H](C)NC(=O)/C(=C/c1ccco1)c1ccccc1 452137 DXIDYMIAXBFAPH-HKJJFUAXSA-N 269.344 3.735 0 50 CHAA CCCCN(C(C)=O)C(=O)Nc1ccc(Cl)cc1 2141086 RCXNAPHHHNRIGE-UHFFFAOYSA-N 268.744 3.521 0 50 CHAA C[C@H](CCc1ccccc1)N1CCN(c2ccccc2)CC1 2499130 DHYMXXSQTLBQRF-GOSISDBHSA-N 294.442 3.830 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)NCc1ccco1 3063384 XJMIPRLSFIBQRS-UHFFFAOYSA-N 264.712 3.563 0 50 CHAA COc1ccccc1C(=O)Nc1cc(C(C)C)ccc1O 4703876 NREHCRCTNVOPLR-UHFFFAOYSA-N 285.343 3.777 0 50 CHAA Fc1ccccc1-c1ccc(CNCc2ccccn2)o1 6701030 JPLLODQNHPADRM-UHFFFAOYSA-N 282.318 3.771 0 50 CHAA CCn1c([C@H](C)Oc2ccccc2Cl)n[nH]c1=S 6710976 VBAIBNFUSIVKKB-QMMMGPOBSA-N 283.784 3.754 0 50 CHAA FC(F)(F)c1cccc2c(Cl)nc(Cl)nc12 26894485 BLQRGCZQNHANRI-UHFFFAOYSA-N 267.037 3.955 0 50 CHAA Cc1ccccc1-c1nnc(CSc2ccc(N)cc2)o1 21356642 YUAMMVWPCXOKPR-UHFFFAOYSA-N 297.383 3.920 0 50 CHAA c1ccc(-c2ccc(NCCc3cccs3)nn2)cc1 20718267 ODMNLURHSSKETG-UHFFFAOYSA-N 281.384 3.860 0 50 CHAA Oc1cccc(CNCc2ccc3ccccc3c2)c1 237984773 BHFSKCRRTUVEIX-UHFFFAOYSA-N 263.340 3.835 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)NC2CCCCCCC2)cc1 1460421 MUSXYQVQCBCGSR-OAHLLOKOSA-N 289.419 3.991 0 50 CHAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)c1cccc2ccccc12 71772406 IIMIUKWQEUEQOF-HZPDHXFCSA-N 282.339 3.914 0 50 CHAA Cc1cccnc1[C@H]1CCC[C@@H](NCc2c(C)noc2C)C1 281198452 JZFOMYFQBUNDST-JKSUJKDBSA-N 299.418 3.811 0 50 CHAA O=C1Oc2ccc(Br)cc2[C@@H]1c1ccccc1 71772842 HTSCQLHXQGQDBC-ZDUSSCGKSA-N 289.128 3.500 0 50 CHAA CN(Cc1cccc2cc[nH]c12)[C@@H]1CCOC(C)(C)C1 216469029 JQVYUNQVHJGIBP-OAHLLOKOSA-N 272.392 3.557 0 50 CHAA CCN(CC)[C@@H](CNC(=O)OC(C)(C)C)c1ccccc1 82609089 LBFZKTNUEFENLG-HNNXBMFYSA-N 292.423 3.594 0 50 CHAA c1cc(-c2ccc(-c3cn(CC4CCCCC4)nn3)o2)n[nH]1 91966085 YHYOOCBSERZQJQ-UHFFFAOYSA-N 297.362 3.509 0 50 CHAA FC1(F)CC(NCc2ccc(Sc3ccccn3)o2)C1 292728418 PUWCPPRDCLDBPM-UHFFFAOYSA-N 296.342 3.713 0 50 CHAA C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CCC[C@H]12 257346159 SPJUEQDDFYWVQF-XUMKYMSTSA-N 290.447 3.959 0 50 CHAA CCCCn1nc(C2CC2)nc1CCc1ccc(OC)cc1 670457449 FINUXOWWLWNCPF-UHFFFAOYSA-N 299.418 3.749 0 50 CHAA FC(F)(F)c1cccc([C@H](NC[C@@H]2CCOC2)C2CC2)c1 408513770 CCMDVFWPCJJSLL-XHDPSFHLSA-N 299.336 3.783 0 50 CHAA C[C@H](Nc1nc(-c2ccccc2)ns1)c1ccncc1 193370282 UWVSBVWRZNZPBO-NSHDSACASA-N 282.372 3.773 0 50 CHAA Clc1cccc2ccc(N3CCO[C@@H](C4CC4)C3)nc12 1506431804 ZUKWXUSFGLDIGJ-CQSZACIVSA-N 288.778 3.503 0 50 CHAA Cc1cc(N2C[C@@H]3C[C@@]3(C)C2)c2cc(F)cc(F)c2n1 1772817780 WZHQMZAVNZZMFE-QFYYESIMSA-N 274.314 3.668 0 50 CHAA Cc1oc2cc3o/c(=N/O)c4c(c3cc2c1C)CCC4 13691044 JMABIBCPUQKZGX-WUKNDPDISA-N 269.300 3.574 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1N 19421352 SAHCRZHMDWJEMU-UHFFFAOYSA-N 276.258 3.635 0 50 CHAA CC[C@H]1CCCCN1C(=O)Nc1ccccc1F 6725454 FNJMOBIPTNXCLW-NSHDSACASA-N 250.317 3.622 0 50 CHAA Cc1nnc([C@H](C)N[C@H](C)/C=C/c2cccs2)s1 952878093 YVIAKKWBFHRMQD-YJOJJWFDSA-N 279.434 3.661 0 50 CHAA Cc1nc(-c2cccc(NCc3ocnc3C)c2)[nH]c1C 1875284358 WONPQJXRTTVEET-UHFFFAOYSA-N 282.347 3.602 0 50 CHAA C=CC(=O)N(Cc1cnc(C2CC2)o1)[C@@H]1CCCC[C@@H]1C 1875381997 NDOUBGNWCQHRPC-SWLSCSKDSA-N 288.391 3.645 0 50 CHAA CC[C@H](NCc1cn(C(C)(C)C)nn1)c1csc(C)c1 888094256 BUVXDEWCLDALGN-AWEZNQCLSA-N 292.452 3.644 0 50 CHAA CCOP(=O)(Cc1ccc(N(C)C)c(C)c1)OCC 1776004582 UWTVGJSNLWFPIJ-UHFFFAOYSA-N 285.324 3.827 0 50 CHAA Cc1ccc([C@H]2CCCN2Cc2csc(C)n2)o1 265644112 SSBKIMCVIXWVFG-CYBMUJFWSA-N 262.378 3.690 0 50 CHAA CC1(C)CC(=O)c2cc(-c3ccnc4[nH]ccc34)ccc2O1 2325861416 PAMSIYGKJCMWNG-UHFFFAOYSA-N 292.338 3.974 0 50 CHAA O=C1[C@H]2CC[C@H]2C(=O)N1Cc1ccc(C2CCCCC2)cc1 2325864509 QMYNRRUWVHHVLV-CALCHBBNSA-N 297.398 3.629 0 50 CHAA CCCc1noc2c1C(=O)C[C@@H](C[C@@H](C)SCC)C2 196763 OLHVLKQRRXYHLZ-GHMZBOCLSA-N 281.421 3.904 0 50 CHAA C[C@H]1CCc2c(sc(N)c2C(=O)NC2CCCCC2)C1 374668 PJTXSLCASVKCCQ-JTQLQIEISA-N 292.448 3.518 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 447664 LGDKYDYAKPTZMP-UHFFFAOYSA-N 282.343 3.533 0 50 CHAA O=C(Nc1ccccc1Cl)c1cc(=O)c2ccccc2o1 468987 WIYUELGMNKDRGE-UHFFFAOYSA-N 299.713 3.699 0 50 CHAA COc1cccc(-c2noc(-c3ccccc3F)n2)c1 4867483 AJYKGBVKNRRNIM-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1F 6556410 WYRDFHKSCISXMM-UHFFFAOYSA-N 286.258 3.738 0 50 CHAA Cc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1C 8845897 SQMKPVSVROQLCW-UHFFFAOYSA-N 291.354 3.797 0 50 CHAA O=C1C[C@@H](c2cccs2)Sc2ccccc2N1 481209 LPKPHUUDFDWNPG-LBPRGKRZSA-N 261.371 3.924 0 50 CHAA in-vitro CCS[C@@H]1CCCCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 225422739 CFKFWHWSGPYGCP-CAOSSQGBSA-N 295.492 3.947 0 50 CHAA COc1ccc(-c2ccc([C@@H](C)N3CCCCC3)cc2)nn1 65385559 HVTDNDRXTUIAGG-CQSZACIVSA-N 297.402 3.699 0 50 CHAA Fc1ccc([C@H]2CCN(Cc3ccsc3)C2)cc1 72424692 MZSIFJPAYOCIJZ-AWEZNQCLSA-N 261.365 3.877 0 50 CHAA C[C@H]1CCN(C(=O)CC(C)(F)F)[C@H]1c1cccc(F)c1 241926424 UGCYNSTZVGPEPQ-IINYFYTJSA-N 285.309 3.781 0 50 CHAA CC(C)CC[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221031910 QLTYCOLKLOGRSB-OLZOCXBDSA-N 299.411 3.523 0 50 CHAA COC(=O)c1ccc(F)c(-c2cccc(Cl)c2)c1 97757166 NRLNFVYBAVKQSJ-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA OCCN1[C@@H](c2ccccc2)CCC[C@@H]1c1ccccc1 96026903 MWRGPBOZHNQYCZ-RTBURBONSA-N 281.399 3.947 0 50 CHAA CCCCNC[C@@H]1COc2c(C)ccc(C(C)C)c2C1=O 96026814 PTTGTFKNALLHOF-CQSZACIVSA-N 289.419 3.699 0 50 CHAA CC(C)c1nc(CN2CCCC[C@@H]2c2nccs2)co1 97360189 ULLUUVODSVOIHJ-CYBMUJFWSA-N 291.420 3.982 0 50 CHAA Oc1ccc2ccccc2c1NNc1ccccc1 263620160 FRUDDBRPZQRZCZ-UHFFFAOYSA-N 250.301 3.984 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12 669369065 YWEXRSHDLSLXPA-AWEZNQCLSA-N 290.366 3.596 0 50 CHAA CCSc1ccccc1NC(=O)c1cnc(C2CC2)nc1 952981052 SIHWCCHFVOHKIJ-UHFFFAOYSA-N 299.399 3.718 0 50 CHAA O=C(Nc1ccccc1CO)c1ccc(Cl)c(Cl)c1 2977612 QXCZYRVWFAUNBX-UHFFFAOYSA-N 296.153 3.738 0 50 CHAA O=C(NC1CCCC1)c1cccc(Cl)c1Cl 7814681 QDPQHUKUXQDZBU-UHFFFAOYSA-N 258.148 3.666 0 50 CHAA O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1F 132240205 QPQYLOXFCNENPQ-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA CCn1c([C@@H](C)Oc2ccccc2Cl)n[nH]c1=S 17009094 VBAIBNFUSIVKKB-MRVPVSSYSA-N 283.784 3.754 0 50 CHAA CCCc1nc(-c2noc([C@@H]3CCC(F)(F)C3)n2)co1 350404910 YHMZIEYKSOGFIE-MRVPVSSYSA-N 283.278 3.580 0 50 CHAA CCC(C)(C)c1csc([C@@H]2CCCN2C(C)=O)n1 864368467 ODUHMHQKJVZFFL-NSHDSACASA-N 266.410 3.514 0 50 CHAA Cc1ccccc1-n1cc(-c2ccc(CO)c(Cl)c2)cn1 1776004642 WLSFTGYFWPGDTF-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA C[C@H]1CN(Cc2cccc(Cl)c2Cl)C[C@@H](C)O1 23114746 JSDZFJRGMMYSSX-AOOOYVTPSA-N 274.191 3.603 0 50 CHAA CC1(C)Cc2cc3c(cc2C(c2ccccc2)=N1)OCCO3 107820 RAMQFIPYUKDJLB-UHFFFAOYSA-N 293.366 3.630 0 50 CHAA O=c1oc(-c2cccnc2)nc2sc3c(c12)CCCCC3 61472 DJJWHHWRRVRGBV-UHFFFAOYSA-N 298.367 3.580 0 50 CHAA Cc1ccccc1-c1nc2cc(Cl)ccc2c(=O)o1 97190 RDIAVAAUQPUWMH-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA CCc1ccc(NC(=O)c2ccc(OC)cc2)cc1 101633 LJSMFIUUVZSBDZ-UHFFFAOYSA-N 255.317 3.510 0 50 CHAA biogenic Cc1cc(OCC(=O)NCc2ccccc2)ccc1C(C)C 142362 BIIVXJDEAWSZGR-UHFFFAOYSA-N 297.398 3.814 0 50 CHAA CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1 249832 PQEBLVDISZYAPW-UHFFFAOYSA-N 269.344 3.954 0 50 CHAA COc1cc(C)cc2cc(C)c(C(C)=O)c(OC)c12 440272 HFLLUOHLNRRCQM-UHFFFAOYSA-N 258.317 3.676 0 50 CHAA O=C(CCCc1ccccc1)NC1CCCCCC1 458522 SISZSBQABUQQPY-UHFFFAOYSA-N 259.393 3.848 0 50 CHAA Cc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1 461231 SAELKSHDDVQJFR-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA CC[C@@H](C)Sc1nnc2c3ccccc3n(CC)c2n1 462962 CUDZBINMNMFKOA-SNVBAGLBSA-N 286.404 3.890 0 50 CHAA O=C1O[C@@H](c2ccccc2)C2(CCCC2)C(=O)C12CCCC2 467918 OAPCIDDDYFWMLN-HNNXBMFYSA-N 298.382 3.974 0 50 CHAA CCc1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1 476978 CDNIWRNMHWCQAU-SJORKVTESA-N 265.356 3.991 0 50 CHAA Nc1ccc(NC(=O)c2ccc(Cl)cc2)c(Cl)c1 569987 FAOVFYZBJIRKJH-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA Cc1ccc2c(CC(=O)NCc3ccco3)coc2c1C 1057766 GUTOSYSYEPKHJA-UHFFFAOYSA-N 283.327 3.502 0 50 CHAA CC[C@H]1CCc2c(sc(N)c2C(=O)NC2CCCC2)C1 2558486 JKEQKQODXKUAIM-JTQLQIEISA-N 292.448 3.518 0 50 CHAA Cc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1C 2695282 KUGCLVZWDHWHNU-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA CC[C@@H](C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 2813098 WXBZYWDWFAEFQT-CNELAYHGSA-N 259.393 3.912 0 50 CHAA COc1ccc(CN[C@@H]2CCCc3ccccc32)cc1OC 4891814 MXBNOXVVADBBNM-QGZVFWFLSA-N 297.398 3.871 0 50 CHAA CN(C)CCOc1ccc(Cl)cc1C(C)(C)C 4914877 NFGGECACZRICDO-UHFFFAOYSA-N 255.789 3.578 0 50 CHAA Cc1nc(SCC(=O)Nc2ccccc2Cl)oc1C 8332564 NNWUBPWFDMRTNY-UHFFFAOYSA-N 296.779 3.676 0 50 CHAA O=C(NC(=S)Nc1ccc2occc2c1)c1ccccc1 1389547 NKRHRPFRPHKIBX-UHFFFAOYSA-N 296.351 3.560 0 50 CHAA C[C@@H](NC(=S)NCc1ccc(F)cc1)c1ccccc1 2743737 LMWBZUYPQHXHKG-GFCCVEGCSA-N 288.391 3.551 0 50 CHAA O=C(NN1CCCCC1)c1sc2ccccc2c1Cl 6829849 ZBYWCJMVTRMNHN-UHFFFAOYSA-N 294.807 3.685 0 50 CHAA CCOc1cc(C(F)(F)F)ccc1Br 74937870 XIBAPZDKMPQBTD-UHFFFAOYSA-N 269.060 3.867 0 50 CHAA CCOc1ccccc1[C@H]1Nc2ccc(C)cc2C(=O)N1C 153679793 GCANBWWXIPIWFL-KRWDZBQOSA-N 296.370 3.590 0 50 CHAA CCn1cc(/C=C(\Cl)c2nc3c(F)cccc3[nH]2)cn1 171806332 KQOJZOBNLNZVPZ-POHAHGRESA-N 290.729 3.655 0 50 CHAA Oc1cccc(CN2CCCC[C@@H]2CCc2ccccn2)c1 216181032 ONEYDGPWAGJMIR-GOSISDBHSA-N 296.414 3.775 0 50 CHAA Fc1cc(-c2ccc3c(c2)OCC3)c2ncccc2c1 426728235 IBXXZCDZXOYQSB-UHFFFAOYSA-N 265.287 3.976 0 50 CHAA CC(C)[C@@H]1CCO[C@@H]1c1nc(-c2ccc3cc[nH]c3c2)no1 289135526 NUDJUXPHTDDTRB-ZFWWWQNUSA-N 297.358 3.952 0 50 CHAA CCSc1cccc(-c2cnc3nc[nH]c3c2)c1 96147897 MGOFXDXLMBSTPT-UHFFFAOYSA-N 255.346 3.737 0 50 CHAA CC(C)c1noc(NCc2cccc(-c3cccnc3)c2)n1 181856720 AXHQQEWPNPSHAD-UHFFFAOYSA-N 294.358 3.867 0 50 CHAA Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1CN 255188147 IRSQIBPALVFLGC-UHFFFAOYSA-N 271.238 3.612 0 50 CHAA C[C@H](NC(=O)c1cccc(OC(F)F)c1)C1=CCCCC1 825701955 UIMZMRNHBUOLMK-NSHDSACASA-N 295.329 3.907 0 50 CHAA Cc1ccccc1C1(N[C@@H](C)CCn2ccnc2C)CC1 670454135 QTSRZTQBUHETGB-HNNXBMFYSA-N 283.419 3.557 0 50 CHAA CCC[C@@H](C(=O)Nc1cc(Cl)ccn1)n1cccc1 952963026 NLVNTXPAKJVXAN-LBPRGKRZSA-N 277.755 3.516 0 50 CHAA C/C(=C\c1ccccc1)CN[C@H](C)Cc1c(C)nn(C)c1C 192689148 RWKVDGSNAQPGEI-ATGUSINASA-N 297.446 3.661 0 50 CHAA CC[C@H](Cc1ccccc1)c1nc(-c2nccc(C)n2)no1 579191110 SPMPADUTGCACCI-CQSZACIVSA-N 294.358 3.571 0 50 CHAA Cc1scc(CNc2ccc3c[nH]nc3c2)c1C 1474248354 KFGIYDGFIMYOHO-UHFFFAOYSA-N 257.362 3.853 0 50 CHAA O=C(Nc1ccccc1N1CCCCC1)c1ccco1 155451 BAXOVMGPHFXLME-UHFFFAOYSA-N 270.332 3.522 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2ccccc2)cc1 295674 CTTZTGWLPSTARU-ZDUSSCGKSA-N 253.345 3.740 0 50 CHAA Cc1ccc(OCC(=O)NC2CCCCCC2)cc1C 302877 ZJSMHTPTGVPSIB-UHFFFAOYSA-N 275.392 3.521 0 50 CHAA CCOc1cc(C=O)cc(Cl)c1OCC=C(C)C 2134791429 ZQENSYPTIZUXQI-UHFFFAOYSA-N 268.740 3.896 0 50 CHAA CCc1noc(NC(=O)CCCc2ccc(F)cc2)c1C 1529172460 MJVTYODMKOLPMN-UHFFFAOYSA-N 290.338 3.646 0 50 CHAA FC(F)(F)c1nc(Cl)c2cc(Cl)ccc2n1 26894568 CZTOJGYFRVINNW-UHFFFAOYSA-N 267.037 3.955 0 50 CHAA in-vitro Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cccc(F)c2)c1 8492689 IBTDIAXVYOMMFE-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA Clc1ccnc2cc(I)sc12 26894043 GYHAKTKQWPBADS-UHFFFAOYSA-N 295.532 3.554 0 50 CHAA in-vitro C=CC(=O)N[C@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1 1875367825 PUZRGCDMHNDLRE-ZDUSSCGKSA-N 287.256 3.598 0 50 CHAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)O)c2c1 76295 QTHANKFZSPYAPO-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2cccc(C)c2C)c1 122183 MNSBMUKVKQHJNN-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CCc1cccc(C)c1NC(=O)CCOc1ccccc1 132966 JXCDHVZTHNRRSG-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA CCN(Cc1ccccc1)C(=O)c1cccc(C)c1 300472 MUBVUVFKKRRBHA-UHFFFAOYSA-N 253.345 3.657 0 50 CHAA Cc1cccc(NC(=O)COc2cc(C)ccc2C)c1 315776 ALVYKDBKNOJUIO-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA C[C@H](Sc1ccccc1)C(=O)Nc1ccc(F)cc1 331324 VTHLXPBHMGKLQV-NSHDSACASA-N 275.348 3.945 0 50 CHAA Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O 448065 RSSWDLORGLOJNQ-UHFFFAOYSA-N 278.149 3.758 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2ccc(OC)cc2)cc1 451107 XRYZQOIBUPIIEC-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1ccccc1F 1059408 KTGDRBOUTGCKKP-CQSZACIVSA-N 269.319 3.917 0 50 CHAA Cc1ccc([C@H](OCCN(C)C)c2ccccc2)cc1 2020959 PJUYQWIDNIAHIZ-GOSISDBHSA-N 269.388 3.663 0 50 CHAA in-vitro O=Cc1cn(Cc2ccccc2)c2ccc(F)cc12 4343002 FEPHWPUFEZSGMM-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA COc1ccc(Cl)cc1NC(=O)N1CCC(C)CC1 6348737 GACPEBOFEFAFSJ-UHFFFAOYSA-N 282.771 3.612 0 50 CHAA CCOc1ccc(C(=O)N[C@@H](C)c2cccc(OC)c2)cc1 6726600 LUNSSPBIWONDTA-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA CSc1cccc(CN(Cc2ncc[nH]2)C(C)C)c1 65386556 LIGQCXSLUBAOOA-UHFFFAOYSA-N 275.421 3.542 0 50 CHAA Cc1nc(Cl)sc1C(=O)NC1CCCCCC1 176932205 GUXWNJCVPBBBHA-UHFFFAOYSA-N 272.801 3.558 0 50 CHAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)c1 2775062 FFUKJYONKSCUIL-RYUDHWBXSA-N 297.280 3.552 0 50 CHAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)c2ccc(C)cc2)C1 3683796 LSCGIYLABOLXML-LSDHHAIUSA-N 272.344 3.625 0 50 CHAA CCN(C(=O)c1ccncc1)c1ccc(Cl)c(F)c1 253429855 DJZDTXQTORILBY-UHFFFAOYSA-N 278.714 3.541 0 50 CHAA O[C@@]12CC=CC[C@]1(O)CCCCCCCCCC2 43198589 QHAYDKMWMYTXND-IYBDPMFKSA-N 252.398 3.713 0 50 CHAA C[C@H]1Cc2cc(NC(=O)NCC3=CCCCC3)ccc2O1 96137393 BYECUJMJAGFIBG-LBPRGKRZSA-N 286.375 3.632 0 50 CHAA Cc1ccc(C)c([C@@H](OCCN(C)C)c2ccccc2)c1 96026354 VITQRFZZRZNCGK-IBGZPJMESA-N 283.415 3.971 0 50 CHAA Cc1nc(C)c(C)c(N[C@H](C)c2nc(C)sc2C)n1 91644379 GHEUGIRYDKDTAW-SECBINFHSA-N 276.409 3.648 0 50 CHAA O=C(Nc1ccccc1CN1CCCCC1)[C@H]1CC12CCC2 827701495 AAAHPEXJKFODLR-MRXNPFEDSA-N 298.430 3.801 0 50 CHAA CC(C)n1cnc2cc(Br)c(F)cc21 74937776 PSRVEAXHAVOZSK-UHFFFAOYSA-N 257.106 3.519 0 50 CHAA in-vitro C[C@H](c1ccncc1)N(C)C(=O)c1ccc2c(c1)CCC=C2 170614606 OKEUGNAUWMGVCB-CQSZACIVSA-N 292.382 3.874 0 50 CHAA O=C(Nc1cncc2ccccc12)[C@@H]1Cc2ccccc21 677609020 LYQSMYGDFAKYSW-MRXNPFEDSA-N 274.323 3.513 0 50 CHAA C[C@@H]1CCN(C(=O)c2ccccc2O)c2ccccc21 406403 YUNWSDXUWCBDSN-GFCCVEGCSA-N 267.328 3.546 0 50 CHAA Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1 31176436 JIPDPVQPKLVDIU-UHFFFAOYSA-N 278.032 3.812 0 50 CHAA in-vitro O=c1c(-c2cc3ccccc3o2)coc2cc(O)ccc12 5731732 DVRRRGBSEUHPPA-UHFFFAOYSA-N 278.263 3.912 0 50 CHAA Cc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1 14563542 LURDQIOPIXHEJZ-UHFFFAOYSA-N 294.354 3.596 0 50 CHAA COc1cc(C(=O)O)ccc1OCc1ccccc1Cl 453020 OYGJEFJTAUFTJM-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA in-vitro CC(=O)c1cncc(-c2ccc(C(C)(C)C)nc2)c1 1875283080 FMQPVTACKDCXPE-UHFFFAOYSA-N 254.333 3.644 0 50 CHAA O=C(O)C1(c2cc(Cl)cc(Cl)c2)CC(F)(F)C1 1775955943 ZNEWLMZZAKYYCD-UHFFFAOYSA-N 281.085 3.745 0 50 CHAA CC1(C)CCc2ccccc2[C@H](NC[C@@H]2[C@@H]3CCOC[C@H]32)C1 2325875523 UZRXHISSSFHPHB-WJFTUGDTSA-N 299.458 3.962 0 50 CHAA C[C@H](CNC1CCSCC1)c1ccc(F)cc1F 1474024360 KGZSRXRRBKRUMZ-SNVBAGLBSA-N 271.376 3.554 0 50 CHAA O=C(CCSc1ccccc1)Nc1ccc(F)cc1 36567 OQVSAJFNWRDGAG-UHFFFAOYSA-N 275.348 3.947 0 50 CHAA CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 117077 QJBICCUQQDXOQB-UHFFFAOYSA-N 279.368 3.928 0 50 CHAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)O)o2)c1 133416 FQHIFXZRIGVLRX-UHFFFAOYSA-N 274.316 3.989 0 50 CHAA biogenic O=C(Nc1ccc(F)cc1)c1ccc(Br)cc1 240855 DBCKBDOQSKIIOA-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA C[C@@H]1CCC[C@@H](NC(=O)c2ccccc2Cl)C1 390008 DZMPVDVUFAHUEK-GHMZBOCLSA-N 251.757 3.649 0 50 CHAA Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1 447789 VGISSIRZQSQHRQ-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA OCc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 619738 MCQROMNALDTACC-UHFFFAOYSA-N 284.746 3.685 0 50 CHAA C[C@H](NC1CCCCC1)[C@H](O)C12CC3CC(CC(C3)C1)C2 4363337 QHPUFCJLHPLOQB-FYSCAJFOSA-N 291.479 3.875 0 50 CHAA CCc1ccccc1NC(=O)NCc1ccc(C)cc1 6698311 PDNBSXVOPSGTGS-UHFFFAOYSA-N 268.360 3.879 0 50 CHAA CCc1ccc(NC(=O)NCc2cccs2)cc1 6741229 BGJAONOJUFJIOW-UHFFFAOYSA-N 260.362 3.632 0 50 CHAA COCCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1 8723171 BHHZXAOTKHMIPF-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CCc1ccc(NC(=O)c2sc3ncccc3c2N)cc1 8788340 JSFRNTXVOFATCR-UHFFFAOYSA-N 297.383 3.693 0 50 CHAA Cc1cnc(NCc2ccc3nc(C)sc3c2)s1 225418993 VACRZKWCWJFKSY-UHFFFAOYSA-N 275.402 3.982 0 50 CHAA CC(C)c1nn(C)c(Cl)c1C(=O)N[C@@H](C)C1CCCC1 172852528 MTNXGOJHWBIBBI-JTQLQIEISA-N 297.830 3.505 0 50 CHAA Cc1nnc([C@H](C)NCCSC2CCCCC2)s1 337326742 WNAPFUCQIJMTTE-JTQLQIEISA-N 285.482 3.563 0 50 CHAA CCc1ccccc1NC(=O)N1CCC[C@@H]1c1cc(C)no1 47351971 AWYMXSAXIVQRDV-OAHLLOKOSA-N 299.374 3.914 0 50 CHAA CC[C@H](C)OC(=O)[C@H](c1ccccc1)N1CCCCC1 96026434 FYYRMJGKJDIYFC-HOCLYGCPSA-N 275.392 3.555 0 50 CHAA C[C@H](Nc1nnc(C2CCC2)o1)c1ccc(F)cc1 95391636 QESDNPCTMCVIOC-VIFPVBQESA-N 261.300 3.649 0 50 CHAA CC1(C)CCCC[C@@H]1NC(=O)NCc1ccc(Cl)cn1 180935468 IGBOIMAZVGSLHB-ZDUSSCGKSA-N 295.814 3.503 0 50 CHAA C[C@@H]1CCN(C(=O)[C@@H]2CC=CCC2)[C@@H](c2ccco2)C1 253547338 LSTXZVHFWGNWJC-RBSFLKMASA-N 273.376 3.936 0 50 CHAA C[C@@]1(c2nc(-c3ccccc3C(F)(F)F)no2)CCCO1 273826794 YORPNUURDAEYLV-ZDUSSCGKSA-N 298.264 3.781 0 50 CHAA Cc1cc2nc(COCc3ccccc3)[nH]c2cc1C 55133539 POQGGXKPYVWDFL-UHFFFAOYSA-N 266.344 3.897 0 50 CHAA CC(C)CN(C/C=C/c1ccc(Cl)cc1)CCC(=O)O 573452085 DNCQWXAYLFBKPD-ONEGZZNKSA-N 295.810 3.786 0 50 CHAA OCc1cccc(-c2cccc(C(F)(F)F)c2)c1 1257797 IROMTEIILLDKHZ-UHFFFAOYSA-N 252.235 3.865 0 50 CHAA in-vitro CC(C)CCN(C)c1noc(-c2ccccc2)c1C(=O)O 1704325603 QPJWDIYFVSWKHU-UHFFFAOYSA-N 288.347 3.522 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccc(F)c(F)c2)cc1C 5292447 KBANAESDDAHNAI-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA C[C@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1 13646286 UWDKFTRBKDEWOS-HNNXBMFYSA-N 286.419 3.549 0 50 CHAA CCCc1sc(N)nc1-c1ccc(OCC)cc1 19093965 RDYHRHLOWLYZPQ-UHFFFAOYSA-N 262.378 3.744 0 50 CHAA Nc1ccc(-c2cccc(OCc3ccccc3)c2)cn1 16948024 MKPMZJBTPNAXJY-UHFFFAOYSA-N 276.339 3.910 0 50 CHAA in-vitro O=C(Nc1nc2c(s1)CCC2)C12CCC(CC1)CC2 1875317034 NJGRQFUZMVWRBY-UHFFFAOYSA-N 276.405 3.541 0 50 CHAA CN(CC[C@@H]1CC1(F)F)Cc1ccc2ncccc2c1 670448003 PFJVCSHMLIOVFX-CQSZACIVSA-N 276.330 3.712 0 50 CHAA Cc1nn(-c2ccccc2)c2c1[C@@H](O)C[C@H](c1ccco1)C2 2080385657 VMFHFHFJJIWUDK-CJNGLKHVSA-N 294.354 3.537 0 50 CHAA CC(C)(C)c1csc(NC(=O)c2cccs2)n1 451179 BPEFWNYEMRLDEX-UHFFFAOYSA-N 266.391 3.754 0 50 CHAA COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1 521726 BNDXUDMQUIZROK-UHFFFAOYSA-N 273.307 3.519 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)c1 2879854 PUPACFAUEHMWGI-LSDHHAIUSA-N 283.371 3.640 0 50 CHAA CCC(CC)NCc1cc(Br)ccc1OC 4685542 SAWSWYRJPRTOIR-UHFFFAOYSA-N 286.213 3.736 0 50 CHAA Cc1ccc(-n2c(C)nc3cc(C(=O)O)ccc32)c(C)c1 4638830 NFKMFKQSSTZBMA-UHFFFAOYSA-N 280.327 3.649 0 50 CHAA c1ccc(COc2ccccc2CNC[C@@H]2CCCO2)cc1 4813894 SJOLFEXJTQZBFV-SFHVURJKSA-N 297.398 3.534 0 50 CHAA Cc1ccsc1CN1CCC[C@H]1c1ccccn1 65387433 MBLAOMIEOWHZBV-AWEZNQCLSA-N 258.390 3.789 0 50 CHAA CCc1c(C)nc2scc(-c3ccc(C)cc3)n2c1=O 65365129 MEXZJGNSKZILQA-UHFFFAOYSA-N 284.384 3.602 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@H](O)[C@@]12O 118935562 GPRSOKWELPYPCU-LUMDGCDRSA-N 292.463 3.895 0 50 CHAA Sc1ccc(Br)cc1Br 34727614 CNAYUKHUMFQDAT-UHFFFAOYSA-N 267.973 3.500 0 50 CHAA O=C(O)C[C@@H](c1cccc2ccccc12)n1cccc1 6942862 WPHZWPLPYKHTTE-INIZCTEOSA-N 265.312 3.705 0 50 CHAA C[C@H](N[C@@H]1CCCC[C@H]1Oc1ccccc1)c1cnccn1 253370246 OENMATXWESJNRB-YXJHDRRASA-N 297.402 3.517 0 50 CHAA CC(C)(C)c1ccc(-c2cc(CO)ncc2F)cc1 426657091 YYPLUDQGMVOPLZ-UHFFFAOYSA-N 259.324 3.678 0 50 CHAA CCOc1ccnc(-c2ccc([C@H](C)N3CCCC3)cc2)n1 426627597 AMAASXTUCYQIHF-AWEZNQCLSA-N 297.402 3.699 0 50 CHAA Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 148048492 GETAAWDSFUCLBS-UHFFFAOYSA-N 263.275 3.917 0 50 CHAA in-man CC[C@@H](C)Oc1ccccc1CN(C)Cc1cscn1 822645492 SASHIYUDUAVTDZ-CYBMUJFWSA-N 290.432 3.952 0 50 CHAA COc1ccc(/C=C/CN(C)[C@@H](C)c2ccccn2)cc1 952967579 BBRKIXNRBCDSSR-LFAOLKIESA-N 282.387 3.796 0 50 CHAA Cc1cc(SCc2ccccn2)nc(-c2ccccn2)n1 1640212846 AHNFITHOOQTFJY-UHFFFAOYSA-N 294.383 3.534 0 50 CHAA Cc1cccc(C)c1CNCc1cc(C(F)F)on1 1775999455 ROLKYJZZWYRCME-UHFFFAOYSA-N 266.291 3.519 0 50 CHAA C[C@@H](N[C@H](C)C1CCC(CO)CC1)c1ccccc1 214481466 RHPKDSFOHSNNGW-LXTOLFJKSA-N 261.409 3.524 0 50 CHAA CC(C)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 13728843 QDPPAXPJUCZUHB-UHFFFAOYSA-N 297.387 3.533 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)cc1 16552493 KBZRAXWEBITPRN-CABCVRRESA-N 283.371 3.640 0 50 CHAA Cc1ccccc1CN1CCN([C@@H]2CCC[C@H](C)C2)CC1 19789328 JJINYRCDIFJXFF-QFBILLFUSA-N 286.463 3.691 0 50 CHAA CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(C)cc1 11636836 WSNWGKWQJIXHSV-QGZVFWFLSA-N 299.370 3.800 0 50 CHAA O=C1CCCN1c1ccc([C@@]23CCCC[C@@H]2C3)cc1 1875304548 NKQFQBRKNRWZFZ-PBHICJAKSA-N 255.361 3.645 0 50 CHAA OC[C@@]1(Cc2ccccc2)CCCN1CCCC1CCC1 2325842475 ZTTGBPBNYBPGOA-IBGZPJMESA-N 287.447 3.636 0 50 CHAA COC(=O)c1ccc(-c2ccc(Br)cc2)cc1 168449 JHNMJLKCONRGMK-UHFFFAOYSA-N 291.144 3.903 0 50 CHAA Cc1cc(NCc2ccncc2)ccc1Br 200698 QUUSRGPICYSMPM-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA CSc1sc(SC)c(C=O)c1Br 270954 XVNNGMKXBOUJJU-UHFFFAOYSA-N 283.237 3.767 0 50 CHAA CCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1 383622 JSIPXDAKEMSRJC-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1 390846 XVUSWEPUNIGJKB-UHFFFAOYSA-N 284.315 3.507 0 50 CHAA O=C(O)[C@@H](OCc1ccc(Cl)cc1)c1ccccc1 395694 MWJMWZFIFMBIMM-AWEZNQCLSA-N 276.719 3.683 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2F)c1C 465986 LWCKAIUVVSTTBM-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA CCCC1(CCC)NC(=S)N(c2ccc(Cl)cc2)N1 1808126 CKCBXTCEVYECNG-UHFFFAOYSA-N 297.855 3.836 0 50 CHAA CCCCN(CCCC)[C@@H]1CCCCN2CCCN=C12 2389286 MGKYTFDYDXZTEM-MRXNPFEDSA-N 279.472 3.545 0 50 CHAA Cc1cccc(-n2c(C)nc3ccc(Cl)cc3c2=O)c1 2913397 VJHCPLMXCMHTIP-UHFFFAOYSA-N 284.746 3.656 0 50 CHAA CC[C@@H](C)c1ccccc1OCCCNCCCOC 3002013 DHSLGNDYQVIOTL-OAHLLOKOSA-N 279.424 3.595 0 50 CHAA c1ccc([C@@H]2Nc3ccccc3[C@H]3OCC[C@@H]32)cc1 3905455 LZVNOMSZAGXFQZ-HYVNUMGLSA-N 251.329 3.931 0 50 CHAA biogenic Cc1cc(C)n(C(=O)[C@H](C)Oc2ccc(C(C)C)cc2)n1 4749977 MIGFTRDGGCZKBK-AWEZNQCLSA-N 286.375 3.731 0 50 CHAA O=C(Nc1cc(F)ccc1F)c1ccccc1Cl 6376573 URRGACWHNQGAQX-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA O=C(NCCc1cccc(Cl)c1)Nc1ccc(F)cc1 6699718 VHFXNQSMGKZSOJ-UHFFFAOYSA-N 292.741 3.843 0 50 CHAA Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1cccc2[nH]ccc12 67983509 BAUSJDQLFGOYHU-CYBMUJFWSA-N 292.338 3.656 0 50 CHAA COc1ccc(-c2ccccc2C(=O)NC(C)C)cc1F 67866960 OOXOZIYSONUSSK-UHFFFAOYSA-N 287.334 3.640 0 50 CHAA COc1cccc2cc(C(=O)c3ccccc3)oc12 1403879 OGCYVVHVSQTTIK-UHFFFAOYSA-N 252.269 3.672 0 50 CHAA Cc1ccc(Cl)c(OCCCN2CCCC2)c1 2933430 RMJDIRCCSOXJSA-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA CC(C)(C)Cc1ccc(C(=O)O)cc1Br 7023291 FEYUKVMKKNDQMU-UHFFFAOYSA-N 271.154 3.736 0 50 CHAA Cc1cc(N2CCC[C@H]2C[C@H]2C[C@H]3CC[C@H]2C3)ncn1 241719874 QQLMAALHLFTSFJ-JONQDZQNSA-N 271.408 3.580 0 50 CHAA Cc1nnc(-c2ccc(CN(C)C)cc2)c2ccccc12 215858002 WSEMTIZAKVFPOO-UHFFFAOYSA-N 277.371 3.667 0 50 CHAA Cn1cccc1C(=O)N1CCCC[C@@H]1CCc1ccccc1 89879513 HUNVRTNIJWKDPJ-QGZVFWFLSA-N 296.414 3.653 0 50 CHAA O=C(c1ccoc1)N1CC[C@H](c2cccc(Cl)c2)C1 334294228 SKXRRJXPLOBKEJ-LBPRGKRZSA-N 275.735 3.563 0 50 CHAA COC(=O)Cc1ccc(-c2ccc(C)c(F)c2)cc1 97757296 CLGVHTRVGMVXPW-UHFFFAOYSA-N 258.292 3.517 0 50 CHAA Cc1ccc([C@H]2CC(=O)c3nc(-c4ccccc4)[nH]c3C2)o1 95117772 NFPNFEIKQVQLII-CYBMUJFWSA-N 292.338 3.891 0 50 CHAA COc1ccc2c(c1F)CC[C@H]2NCc1occc1C 293389724 IVNOLNOKKBSCPW-CYBMUJFWSA-N 275.323 3.513 0 50 CHAA Cc1cc(-c2cccc(Cl)c2)nc([C@@H]2CCCNC2)n1 242437540 CFEJWGAZUVQLRH-CYBMUJFWSA-N 287.794 3.572 0 50 CHAA CCCN(Cc1cccc(Cn2cccn2)c1)CC1CC1 822910662 FVXJVDGUJSRJQN-UHFFFAOYSA-N 283.419 3.553 0 50 CHAA Cc1ncc(C(=O)N(C)[C@@H](C)c2ccccc2)c(C(C)C)n1 170618336 OTZFMJZBWSPCMP-ZDUSSCGKSA-N 297.402 3.742 0 50 CHAA CC[C@@H]1CCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1685677710 KWNDMCNYIGGDBR-BVUBDWEXSA-N 278.440 3.833 0 50 CHAA CCN(Cc1cccc(-c2ccccc2)c1)[C@@H](C)CCO 1506431660 UIBKHAFBLWHBFF-INIZCTEOSA-N 283.415 3.946 0 50 CHAA CCc1cc(C(=O)c2ccccc2Cl)c(N)s1 6555731 RFCCZAHPNNJKKR-UHFFFAOYSA-N 265.765 3.777 0 50 CHAA in-vitro CCCOc1ccc(OCCCN[C@@H](C)CC)cc1 2822811 MPHRNRNZAMQDDX-AWEZNQCLSA-N 265.397 3.632 0 50 CHAA CC[C@H]1C[C@@H](O)CCN1Cc1ccc(C(C)(C)C)cc1 1772705470 HWIMMICFQDTXJI-IRXDYDNUSA-N 275.436 3.719 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(OCC)cc2)s1 12404909 FKIIFIISVCUEMN-UHFFFAOYSA-N 276.357 3.991 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2Br)C1 12417509 UBEUGGBRYKZSOF-PHIMTYICSA-N 296.208 3.567 0 50 CHAA COc1ccc(NC(=O)c2c(F)cccc2F)c(C)c1 13327587 LIRBROGUYFBFFR-UHFFFAOYSA-N 277.270 3.534 0 50 CHAA Fc1c(F)c(F)c2c(c1F)NCc1ccccc1O2 4727454 YYFOMKONTUXVNY-UHFFFAOYSA-N 269.197 3.961 0 50 CHAA Cc1ccccc1C[C@H](NC[C@@H](CO)CC(C)C)C1CC1 2325710821 PZWXOXBGVDWBCP-LPHOPBHVSA-N 289.463 3.560 0 50 CHAA O=Cc1c(-c2ccc(Cl)cc2)nc2sccn12 168529 DDZYUQDDVHXBIQ-UHFFFAOYSA-N 262.721 3.529 0 50 CHAA COc1ccc(NC(=O)c2ccccc2F)cc1Cl 182252 PXQDULFVCYBPCL-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCc1ccc(OCC(=O)NCCC2=CCCCC2)cc1 358774 KXHVAOBXGGSUBL-UHFFFAOYSA-N 287.403 3.635 0 50 CHAA Cc1ccc(C)c(OCc2nc3ccccc3[nH]2)c1 439064 DNTYWICAROEIIR-UHFFFAOYSA-N 252.317 3.759 0 50 CHAA CCc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 441421 AIKJBRBXEPBNTL-IRXDYDNUSA-N 265.356 3.991 0 50 CHAA Cc1cc(=O)oc2c(C)c(OC(=O)c3ccccc3)ccc12 449263 NLIILZRSOIZIIS-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA Cc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2C)c1 452954 VPDGEBCMNMMBJR-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1F 527822 FNQCPZADGWFTNG-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA C[C@@H](O)c1cc2ccc1CCc1ccc(cc1)CC2 3122318 IOOIGEUVTBOKRL-CYBMUJFWSA-N 252.357 3.624 0 50 CHAA CC(C)Oc1ccccc1NC(=O)c1ccc(F)cc1 10683898 DOFVLRGWEHRTQB-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA CC(C)Oc1ccccc1NC(=O)c1ccccc1 10683914 BGVAWIQARKSDTF-UHFFFAOYSA-N 255.317 3.726 0 50 CHAA Cc1ccccc1[C@H](C)Cc1nc(-c2ccc(F)cn2)no1 460648696 MNPSDDMZPYFVBR-GFCCVEGCSA-N 297.333 3.925 0 50 CHAA Cc1c(Cl)cccc1-n1ccnc1-c1ccc(CO)o1 67754852 KYSHACGTJREEJX-UHFFFAOYSA-N 288.734 3.586 0 50 CHAA CC1(C)CN(Nc2c(Cl)cc(Cl)cc2Cl)C1=O 1404723 JODXCNNQESVMHO-UHFFFAOYSA-N 293.581 3.842 0 50 CHAA CCc1ccc(CN2CC[C@@H]2c2cccc(OC)c2)nc1 215762767 XXCCRMJSLRNRMK-GOSISDBHSA-N 282.387 3.600 0 50 CHAA Cc1cc(Cl)cc(C)c1NC(=O)NCC(F)(F)F 252483754 FHVOFAHVOYHQFS-UHFFFAOYSA-N 280.677 3.641 0 50 CHAA CC/C=C\CCCN1CC(c2nc3ccccc3[nH]2)C1 216189628 XYVUIDKUDVXZHN-ARJAWSKDSA-N 269.392 3.709 0 50 CHAA CC(C)C[C@H](NCCc1ccccc1O)c1ccccn1 154921649 GPTRCIPXPCDRTF-KRWDZBQOSA-N 284.403 3.707 0 50 CHAA CC(=O)NCc1ccc(-c2ccc(Cl)c(Cl)c2)nc1 216023788 HBCWUIAVPZQLMM-UHFFFAOYSA-N 295.169 3.692 0 50 CHAA Cc1cc(C)cc(OCc2nc3cc(F)ccc3[nH]2)c1 41146128 NRFARPBAWVFEHE-UHFFFAOYSA-N 270.307 3.898 0 50 CHAA Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 225246001 RWEXNDCZHBBNIS-COPLHBTASA-N 263.768 3.567 0 50 CHAA COc1cc(F)ccc1-c1ccc2[nH]c(CO)c(C)c2c1 426361235 JGECIUCUHOVEEX-UHFFFAOYSA-N 285.318 3.783 0 50 CHAA CS[C@H](C)c1nc(C2CC2)nn1C1Cc2ccccc2C1 96166988 GRIVPQMCFXITDU-LLVKDONJSA-N 299.443 3.919 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12 253615086 WDSIJVKJXHSMCM-XDTKVKNJSA-N 290.447 3.959 0 50 CHAA in-vitro Fc1cc(I)cc(Cl)c1Cl 263625067 WLAXRVDARKRKIR-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA CC(=O)c1cc(OC(F)F)c(Cl)cc1Cl 263624133 NSNZZLQXJTVTAE-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CC(C)c1ncc(CN2CCOc3cc(F)ccc32)s1 170606986 JNNXYFCQUIXRGM-UHFFFAOYSA-N 292.379 3.805 0 50 CHAA CC(=O)NC(C)(C)C[C@@H](C)N1CCC2(CCCCCC2)C1 1506408875 NBMROBOWCGOQFS-OAHLLOKOSA-N 294.483 3.726 0 50 CHAA O=C(/C=C/c1cccs1)NCCc1cccc(Cl)c1 376397 UWWVAODXMATUNA-VOTSOKGWSA-N 291.803 3.774 0 50 CHAA COc1ccc(-c2cs/c(=N\c3ccccc3)n2C)cc1 5123983 GMDGRXFHQFSOJE-ZCXUNETKSA-N 296.395 3.995 0 50 CHAA CCNC(=O)c1cccc(-c2cc(Cl)c(O)cc2F)c1 1772701051 MDWKDEOKESYLJM-UHFFFAOYSA-N 293.725 3.601 0 50 CHAA CCNC(=O)C[C@@H](c1ccccc1)c1ccc(Cl)cc1 12701969 WMAKUQFVDPRQCA-INIZCTEOSA-N 287.790 3.998 0 50 CHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)NC(C)(C)C2 19640164 UOIZCSYSAXLUDJ-GOSISDBHSA-N 297.398 3.718 0 50 CHAA CC(C)(C)c1cc(C(=O)c2ccccc2)c(O)cc1O 404170 HSYUVRRTSSSDJI-UHFFFAOYSA-N 270.328 3.626 0 50 CHAA in-vitro CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C 11636840 SXSYPLMOKQAPBC-QGZVFWFLSA-N 299.370 3.800 0 50 CHAA C[C@@H]1C[C@H](c2ccsc2)CN1C(=O)C1=C(Cl)CC1 1875324016 YMOYLQBEZZAGKR-KOLCDFICSA-N 281.808 3.739 0 50 CHAA C/C=C/C=C1\OC(=O)c2c(O)ccc(CC=C(C)C)c21 2332918488 RGDOZHBEANZNMY-VJDVQFHISA-N 270.328 3.988 0 50 CHAA C[C@H]1S[C@H](c2ccccc2)N(CCc2ccccc2)C1=O 208815 MHTPHNMQFNQPQF-RDTXWAMCSA-N 297.423 3.892 0 50 CHAA CCOc1ccc(-c2ocnc2CC2CC2)cc1OC 2356155318 BWDQJGNLTPXKNY-UHFFFAOYSA-N 273.332 3.701 0 50 CHAA Cc1ccc(C(C)C)cc1OCCOCCNC(C)(C)C 2975075 FBPVWRABJQDJOJ-UHFFFAOYSA-N 293.451 3.902 0 50 CHAA CCCCOc1ccc2c(CC)cc(=O)oc2c1C 4725040 WIGQBXVUBFDORE-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA Cc1cccc(Cl)c1NC(=O)c1ccccc1C(=O)O 4795879 PMPXSUYVSKCEBM-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA CN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1 4989494 CGNKABUXGKEOTG-UHFFFAOYSA-N 294.442 3.783 0 50 CHAA COc1ccccc1CNC(=O)Nc1cccc(C)c1C 6725951 UYTMVMPVXMBHBO-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA CCOc1ccccc1NC(=O)N1CCc2ccccc2C1 6732022 XECSGFUSHBEQRT-UHFFFAOYSA-N 296.370 3.676 0 50 CHAA c1coc([C@@H]2CCCCN2Cc2cnc(C3CC3)nc2)c1 459358892 XJOJVYLJYPKKIK-HNNXBMFYSA-N 283.375 3.674 0 50 CHAA CC[C@@H](C)N(Cc1ccsc1)Cc1nc(C)ccc1O 55089810 QLHNNFLAXNHTBU-CYBMUJFWSA-N 290.432 3.958 0 50 CHAA O[C@H](CCN1CC[C@@H](c2ccccc2)C1)c1ccccc1 22215820 YRKGHRWEQRXNBR-RTBURBONSA-N 281.399 3.600 0 50 CHAA O=c1[nH]ccc2ccc(-c3ccc(Cl)s3)cc12 67872598 RBKSBAGXOFHLGO-UHFFFAOYSA-N 261.733 3.910 0 50 CHAA COc1cc(C)c(-c2ccc(Cn3ccnc3)cn2)c(C)c1 65421595 IBDDORAZEHORRW-UHFFFAOYSA-N 293.370 3.619 0 50 CHAA CCCCc1ccc(NC(=O)[C@@H](CC)NC(C)C)cc1 328592591 LJOYBNBZDJIGPL-MRXNPFEDSA-N 276.424 3.744 0 50 CHAA COc1cc(Nc2ncccc2C(F)(F)F)cc(OC)c1 1175101782 DCZVLCKLXQWFHV-UHFFFAOYSA-N 298.264 3.861 0 50 CHAA CCO[C@H](C)c1ccc(-c2nc(C)cc(C)n2)cc1 426488600 ZTGXNTQYRQJWDN-CYBMUJFWSA-N 256.349 3.858 0 50 CHAA COCc1cc(/C=C/c2ccc(C(F)(F)F)cc2)ncn1 97797571 JUFPCFRAIOEWBK-QPJJXVBHSA-N 294.276 3.812 0 50 CHAA CCCCNC[C@@H]1COc2c(C)cc(Cl)c(C)c2C1=O 96026841 WDRDIOBNUTZOIX-GFCCVEGCSA-N 295.810 3.538 0 50 CHAA CC1(C)[C@H]2CC=C(CN3CCC[C@@H](c4ccn[nH]4)C3)[C@@H]1C2 299786297 QJHOTSXWOSFSND-PMPSAXMXSA-N 285.435 3.582 0 50 CHAA O=C(O)c1c(-c2cccc(F)c2)coc1C(F)F 725246728 UMVPBEJVZYKLRO-UHFFFAOYSA-N 256.179 3.722 0 50 CHAA O=C(Nc1ccncc1)N1CCCC[C@@H]1c1ccc(F)cc1 267648755 AFCVIEKQZJTGNN-MRXNPFEDSA-N 299.349 3.980 0 50 CHAA CN(C)CCN(Cc1ccc(Cl)s1)c1ccccc1 96026360 YHHOEVMEVVPVEF-UHFFFAOYSA-N 294.851 3.970 0 50 CHAA C[n+]1ccccc1/C=C/c1ccc(C(C)(C)C)cc1 5496680 KGHADMFWVHNGDJ-JLHYYAGUSA-N 252.381 3.979 0 50 CHAA O=C(O)CCCN1CCCC[C@@H]1c1cc2ccccc2[nH]1 121014667 UQIKKLVXLXBCAO-MRXNPFEDSA-N 286.375 3.560 0 50 CHAA CC[C@@H](NC(=O)c1cccs1)c1ccc(C)cc1 6726260 CHQZSZLQYMZJSU-CYBMUJFWSA-N 259.374 3.938 0 50 CHAA Cc1cccc(N[C@H](C)c2cn(-c3ccccc3)nn2)c1 150836712 MKXAZFHLNFLPBA-CQSZACIVSA-N 278.359 3.749 0 50 CHAA C[C@H]1CC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 23280496 MUKACTBNOKAZQD-BBRMVZONSA-N 278.827 3.651 0 50 CHAA COc1cc(F)c(Br)cc1OC1CCC1 584646084 JVRWLQIXHMXFGG-UHFFFAOYSA-N 275.117 3.528 0 50 CHAA O=C(O)C1CC2(CCN(Cc3ccc4occc4c3)CC2)C1 2325787253 NUHBKPSLRNVXRE-UHFFFAOYSA-N 299.370 3.510 0 50 CHAA Cc1cc(-n2cc(Cl)cn2)ccc1/C=C/c1cnccn1 2325855165 KNTSMSORBNFREG-DUXPYHPUSA-N 296.761 3.795 0 50 CHAA Cc1oc2ccccc2c(=O)c1C(=O)c1ccccc1Cl 265228 LCWBXVIVRFPLMP-UHFFFAOYSA-N 298.725 3.986 0 50 CHAA COc1ccccc1COc1ccc2c(C)cc(=O)oc2c1 307989 BKALWXYATRQDCO-UHFFFAOYSA-N 296.322 3.689 0 50 CHAA biogenic O=C(CCSc1ccccc1)Nc1ccccc1F 452279 LJPFAMUUMJFALV-UHFFFAOYSA-N 275.348 3.947 0 50 CHAA CO[C@@H](C(=O)Nc1ccc(Cl)cc1C)c1ccccc1 454356 VWKMCXUWVBXCPO-OAHLLOKOSA-N 289.762 3.975 0 50 CHAA C[C@H](Sc1ccccc1)C(=O)Nc1cccc(F)c1 460216 QVKFHEZYCOBLHU-NSHDSACASA-N 275.348 3.945 0 50 CHAA COc1ccc(C=O)cc1COc1cccc2cccnc12 2573201 KAIREKLWZOZJFY-UHFFFAOYSA-N 293.322 3.635 0 50 CHAA CC(C)C(NC(=O)CCSc1ccccc1)C(C)C 2985499 OFZUFVPQZKOAFB-UHFFFAOYSA-N 279.449 3.966 0 50 CHAA COc1c(Cl)cc(Cl)cc1-c1csc(N)n1 3722619 RKYAISHCIGJSMQ-UHFFFAOYSA-N 275.160 3.708 0 50 CHAA O=C1c2cccc3cccc(c23)C(=O)N1C1CCCCC1 3958678 RLKIZBUHMOZJPV-UHFFFAOYSA-N 279.339 3.769 0 50 CHAA Cc1ccc(C(C)(C)C)c(OCCN2CCCC2)c1 4845135 AONQMPSQRQVOAK-UHFFFAOYSA-N 261.409 3.767 0 50 CHAA Cc1cc(OCCN2CCCCC2)cc(C(C)C)c1 4845179 KRJGOUVYCJXEMG-UHFFFAOYSA-N 261.409 3.983 0 50 CHAA COc1ccccc1Cc1nc(-c2cccc(C)c2)no1 6729954 CWMUETHYTZQZID-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA CCc1cc(OCCOCCN[C@H](C)CC)ccc1Cl 2823963 AWSMSAVKKBDDSY-CYBMUJFWSA-N 299.842 3.686 0 50 CHAA Cc1nc[nH]c1CN1CCCC[C@H]1CCc1cccs1 77356830 URFUKCXCUPOHGE-AWEZNQCLSA-N 289.448 3.767 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCC[C@H]2CCC[C@@H]21 173242385 RCJWOCIVPXHRCD-PWSUYJOCSA-N 279.771 3.531 0 50 CHAA COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)O 45930432 NQAIYIFIAKRVAR-UHFFFAOYSA-N 286.371 3.861 0 50 CHAA CC[C@@H](O)c1ccc(OCc2noc3c2CCCC3)cc1 131863400 WZFLFTMBMPDBHS-MRXNPFEDSA-N 287.359 3.576 0 50 CHAA CC(C)[C@@H]1C=CCN1C(=O)c1csc(-c2ccccc2)n1 426701668 SKQJJXVTRJCUJW-HNNXBMFYSA-N 298.411 3.847 0 50 CHAA CCc1ocnc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 336411957 RIOPTYQNKBHTSL-CQSZACIVSA-N 298.386 3.503 0 50 CHAA CCCC[C@@H](NC(=O)c1cc(C)nc(C)c1)c1cccnc1 534651163 YMBWSYJAUDMDGH-QGZVFWFLSA-N 297.402 3.755 0 50 CHAA Cc1[nH]ccc1C(=O)N[C@H](CC(C)(C)C)c1cccnc1 534663489 FRTKCEPFVUFMTN-OAHLLOKOSA-N 285.391 3.625 0 50 CHAA Nc1c(C(F)(F)F)ccc(Br)c1Cl 263623786 KRPZJZLBMRWLLC-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CCCCc1nnc2sc(/C=C/c3ccccc3)nn12 11278295 JRJNDYBSBGHCTB-ZHACJKMWSA-N 284.388 3.699 0 50 CHAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1nccs1 13330529 APMFFJNMJISJAH-CYBMUJFWSA-N 290.388 3.556 0 50 CHAA CC[C@](O)(c1ccccc1)[C@@](O)(CC)c1ccccc1 13407080 WHCRBGPYJAJNCO-HDICACEKSA-N 270.372 3.582 0 50 CHAA N=C(/N=c1\[nH]c2ccccc2s1)SCc1ccccc1 6475286 LQOMLXPCKXUOPP-UHFFFAOYSA-N 299.424 3.998 0 50 CHAA O=Cc1ccc(OCc2c(F)cccc2Cl)cc1 151813 WOUZCDNRKXWPDY-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro COc1ccc(/C=C/c2ncc3ccccn23)cc1 3892606 PQOCXVZIQOZELS-JXMROGBWSA-N 250.301 3.513 0 50 CHAA CCCc1nc2c(o1)C[C@@H](C[C@@H](C)SCC)CC2=O 196778 KXVYGGBZZONUMV-MNOVXSKESA-N 281.421 3.904 0 50 CHAA Cc1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 312751 ANIXUBVYWGMOHE-UHFFFAOYSA-N 283.278 3.785 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)cc2C)cc1OC 514589 VYGNDFPUDLUFCX-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)n1 3817808 KJTYZDORHCDZPS-UHFFFAOYSA-N 286.338 3.995 0 50 CHAA in-vitro O=C(Nc1ccc(Cl)cc1)[C@@H]1COc2ccccc2C1 8843804 PQYJDYMSBUKICS-LBPRGKRZSA-N 287.746 3.530 0 50 CHAA COc1ccc(Cc2noc(C3CCCCC3)n2)cc1 443105 MEPBTIHHSSGDQN-UHFFFAOYSA-N 272.348 3.717 0 50 CHAA C[C@@H](SCc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101427907 CKSFZMXQPUJPIO-OEAJRASXSA-N 289.444 3.613 0 50 CHAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cccs2)C1 100626526 SWEDMORAHBXTJR-XHDPSFHLSA-N 263.406 3.789 0 50 CHAA Cc1nn(-c2ccc(F)cc2)c(O)c1CCc1ccccc1 100072426 BTHUGBDAPDRNHB-UHFFFAOYSA-N 296.345 3.811 0 50 CHAA COc1ccc([C@@]23C[C@@H]4C[C@@H](C[C@@](C(=O)O)(C4)C2)C3)cc1 106125894 WFABACNPVFIEPX-VUWOVVPOSA-N 286.371 3.618 0 50 CHAA CC1(C)C[C@@]1(CNC1CCSCC1)c1ccccc1 65406730 PDUBCCUTMKJVRT-QGZVFWFLSA-N 275.461 3.840 0 50 CHAA O=C(Nc1cccc2cnccc12)[C@@H]1C[C@H]1c1ccccc1 144982090 AGKLSGSLLXBNIS-DLBZAZTESA-N 288.350 3.977 0 50 CHAA CC[C@H](NC1CC(C)(c2ccccc2)C1)[C@H]1CCCO1 253424799 KYAICWIVWVWVMJ-JDEYZFBPSA-N 273.420 3.654 0 50 CHAA CC(C)OC(=O)[C@@H](CNCc1ccccc1)c1ccccc1 71772775 YKXHQDXZXHMPTN-SFHVURJKSA-N 297.398 3.512 0 50 CHAA Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCC(C)(C)C2)cs1 336303811 YPFOMPOTRQPYKI-OCCSQVGLSA-N 292.448 3.941 0 50 CHAA FC(F)(F)c1ccnc(Cl)c1Br 95761939 PJQPWCYFBMOFOO-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA CN1C=CC(=C/C=C2/C=Nc3ccc(F)cc32)C=C1 334157098 PKSQGPDOYRQCRI-DXNYSGJVSA-N 252.292 3.824 0 50 CHAA C[C@]1(c2ccccc2)CCCN(Cc2noc(C3CC3)n2)C1 91987615 OFSHIWBQTIIXJY-SFHVURJKSA-N 297.402 3.501 0 50 CHAA COc1cccc([C@@H](C)Nc2nccc(C(F)(F)F)n2)c1 298729718 MXOFGDOXNPQGQI-SECBINFHSA-N 297.280 3.677 0 50 CHAA Nc1cc(Cl)c(C(F)(F)F)c(Br)c1 263625357 ZEPQIDCIFVAVMX-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA COC(=O)/C=C/c1ccc(C(F)(F)F)c(Cl)c1 725261613 JZDILYOWVNQQSM-HWKANZROSA-N 264.630 3.545 0 50 CHAA CCN(C(=O)c1ccnc(Cl)c1Cl)C1CCCC1 585134189 HEJLOVCWPFXWQN-UHFFFAOYSA-N 287.190 3.793 0 50 CHAA CN(CCN(C)C1CCCC1)c1ccnc2ccccc12 1529185357 LNEHIYQGCUJINP-UHFFFAOYSA-N 283.419 3.545 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)N1CCc2ccccc2C1 459903 SBDJFIJFPLGSTH-JXMROGBWSA-N 297.785 3.938 0 50 CHAA Cc1cc(Cl)nc2c1CN(Cc1ccccc1)CC2 146930385 NOWBMLIYMVDCEN-UHFFFAOYSA-N 272.779 3.602 0 50 CHAA in-vitro CC[C@@]12C[C@@H]1CN(C(=O)c1ccccc1C(F)(F)F)C2 1772813213 VKUANOCQKUEAJM-YGRLFVJLSA-N 283.293 3.578 0 50 CHAA Cc1ncsc1-c1nccn1-c1ccc2c(c1)C[C@H](C)O2 1772815149 KDQOYJSBUSMRCB-JTQLQIEISA-N 297.383 3.628 0 50 CHAA CCC(=O)Nc1ccc(OC(=O)c2ccc(C)cc2)cc1 12137975 KSQDYRJEEMQSHE-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA CN(Cc1ccco1)C(=O)Nc1cccc(Cl)c1 13022322 OFDBDLBNOKYBDF-UHFFFAOYSA-N 264.712 3.597 0 50 CHAA C[C@H]1CCCN(C(=O)CSc2ccc(Cl)cc2)C1 13670920 ZEHBUMKQPGCYLQ-NSHDSACASA-N 283.824 3.691 0 50 CHAA NC[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1 15446323 LATNYXQBUMMTKW-AWEZNQCLSA-N 265.278 3.796 0 50 CHAA CCN(Cc1nnc(-c2ccccc2)o1)c1ccccc1 16474282 CARKXFFQLBBLTD-UHFFFAOYSA-N 279.343 3.763 0 50 CHAA Cc1ccc(OCCOCCN2CCCCC2)c(Cl)c1 16666981 DNNSQTVANAZWFJ-UHFFFAOYSA-N 297.826 3.530 0 50 CHAA CN(Cc1cc(-c2ccccn2)no1)[C@H]1CCC(C)(C)C1 1857674548 MZAAUVTVJDOAQJ-ZDUSSCGKSA-N 285.391 3.747 0 50 CHAA Cc1ccc([C@H](C)n2ccnc2-c2ccc(C)o2)cn1 1875250032 SFNCACIQASOEJG-ZDUSSCGKSA-N 267.332 3.764 0 50 CHAA C[C@H](Nc1cc(NCc2ccccc2)ccn1)[C@@H]1CCOC1 1875310858 FFRZVTFTUTVXKD-GOEBONIOSA-N 297.402 3.531 0 50 CHAA COCc1nc([C@@H]2CCCC23CC3)n(-c2cccc(C)c2)n1 1875347136 IKECGYGWLHVREV-HNNXBMFYSA-N 297.402 3.770 0 50 CHAA Cc1ccc(CSc2nc3ccccc3[nH]c2=O)cc1 4625536 YVVLUYPNJPLMHB-UHFFFAOYSA-N 282.368 3.524 0 50 CHAA Cc1ccc(S(=O)(=O)c2ccc3ccccc3c2)cc1 32149231 UOUHDIZYOCFQKG-UHFFFAOYSA-N 282.364 3.981 0 50 CHAA in-vivo Fc1cnccc1S[C@@H]1CCc2ccccc2C1 2325854461 FIXMPBNIQVQANU-CYBMUJFWSA-N 259.349 3.870 0 50 CHAA O=C(c1ccc(Cl)s1)N1CCc2ccccc21 64755 CYENRNQHWAZBOJ-UHFFFAOYSA-N 263.749 3.604 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1 247759 KDVVPULXYNGHFJ-CYBMUJFWSA-N 279.339 3.794 0 50 CHAA CC1(C)CCC[C@@H](OC(=O)c2ccccc2C(=O)O)C1 393013 GRLSIPLJSQRSJV-LLVKDONJSA-N 276.332 3.510 0 50 CHAA CC1(C)CCC[C@H](OC(=O)c2ccccc2C(=O)O)C1 393014 GRLSIPLJSQRSJV-NSHDSACASA-N 276.332 3.510 0 50 CHAA CC1CCN(C(=O)Nc2ccccc2Cl)CC1 396496 MIFZZNXWEUULLJ-UHFFFAOYSA-N 252.745 3.604 0 50 CHAA COc1ccc(C(=S)N(C)c2ccccc2)cc1 396846 XYSHNGSRNVLPSL-UHFFFAOYSA-N 257.358 3.507 0 50 CHAA S=C(NCCc1ccccc1)Nc1ccccc1Cl 455116 OMVOCIHDSFIURX-UHFFFAOYSA-N 290.819 3.869 0 50 CHAA O=C(NCc1cccnc1)c1ccccc1-c1ccccc1 618114 MVLYGYPLWBFUJP-UHFFFAOYSA-N 288.350 3.679 0 50 CHAA CC(=O)O[C@]1(c2ccccc2)C[C@@H](C)CN(C(C)(C)C)C1 1056826 CBBJQWWDAAESRN-RDTXWAMCSA-N 289.419 3.585 0 50 CHAA Cc1ccc(F)c(NC(=O)[C@@H](C)Oc2ccccc2)c1 2868481 SGLFRTRKCZUVFJ-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA O=C(NCc1ccccc1)Nc1cccc(Cl)c1 4007344 BEWJVMWOMDSJLP-UHFFFAOYSA-N 260.724 3.662 0 50 CHAA O=C(O)c1cn(Cc2ccc(F)cc2)c2ccccc12 4412588 MRLLPLNNVZERDA-UHFFFAOYSA-N 269.275 3.527 0 50 CHAA in-vitro Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1 6386617 AOOSRIPGVOHNTK-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA COc1ccccc1NC(=O)Nc1cc(F)ccc1F 6699216 KVEYXJPYAZXWFB-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA CCc1ccc(C(=O)N[C@H](C)c2ccc(OC)cc2)s1 6726664 IPAUMXWMRDGBEU-LLVKDONJSA-N 289.400 3.810 0 50 CHAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc2ccccc2c1 22078281 RUZOSVXUXMDZIJ-HNAYVOBHSA-N 280.415 3.508 0 50 CHAA Cc1[nH]ccc1C(=O)N1CCC(CCc2ccccc2)CC1 175190316 UZMSEPQZVXMFDL-UHFFFAOYSA-N 296.414 3.808 0 50 CHAA CC(C)=CCn1ccc(-c2cccc(-c3cncnc3)c2)n1 20868445 FJAJKYFDSFPJOY-UHFFFAOYSA-N 290.370 3.973 0 50 CHAA Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1 333009968 FPGNSGDHEKDZKU-UHFFFAOYSA-N 287.388 3.793 0 50 CHAA O=C(O)C[C@H](c1ccccc1)[C@@H]1CCc2ccccc2C1=O 196395060 FNJYHUMCHFPHNB-DLBZAZTESA-N 294.350 3.690 0 50 CHAA COc1ccc(CN(C)Cc2cc(C(C)C)on2)c(F)c1 97334138 XPVHZYVCKGNWTC-UHFFFAOYSA-N 292.354 3.578 0 50 CHAA CCC[C@@H]1CCCN1Cc1cc(=O)c2cc(C)ccc2[nH]1 91587056 TZPDLIDTNFZGRM-OAHLLOKOSA-N 284.403 3.601 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 245241377 CBMYJHIOYJEBSB-IQPTWIOHSA-N 292.463 3.751 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)N2CCC(F)(F)CC2)cc1 952982182 VQSZNHFXKMSNSQ-LBPRGKRZSA-N 299.386 3.733 0 50 CHAA Clc1cccc(Cl)c1Cc1noc([C@H]2CCCO2)n1 273806246 TYWDKFJTMNKJNB-LLVKDONJSA-N 299.157 3.819 0 50 CHAA CCOC(=O)c1nc(Nc2ccc(CC)cc2)sc1C 17043171 UIJBPHBSWILSKH-UHFFFAOYSA-N 290.388 3.934 0 50 CHAA C[C@@H]1C[C@@H](C)CN(CCC(=O)Nc2cccc(Cl)c2)C1 452830 ZNGZMOAFFPQHLK-CHWSQXEVSA-N 294.826 3.647 0 50 CHAA CCOC(=O)C(C)(C)Oc1ccccc1C(C)C 1459999 XTQJRXGLPKEGGJ-UHFFFAOYSA-N 250.338 3.531 0 50 CHAA Cc1cccc(NC(=O)Cc2ccc(Cl)cc2Cl)n1 12956873 HAMPBXIINPYKKP-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA O=C(Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O 130266 HIAOLTCVCGLFPP-UHFFFAOYSA-N 299.713 3.699 0 50 CHAA FC(F)(F)c1cccc2c(-c3ccnnc3)ccnc12 1242059227 SNVVSXVTNHVPNK-UHFFFAOYSA-N 275.233 3.711 0 50 CHAA CC(C)(C)c1coc(-c2ccc(N3CCCC3)nc2)n1 1776007327 GDHHFJWVDZTLEJ-UHFFFAOYSA-N 271.364 3.634 0 50 CHAA CCCc1ncc(C(=O)N[C@]2(C)CCC(C)(C)C2)s1 2325828932 VZBZKHAJHYIHKW-OAHLLOKOSA-N 280.437 3.794 0 50 CHAA O=Cc1cn(CCOc2ccccc2F)c2ccccc12 37787 BGRFHHVVAOWQAA-UHFFFAOYSA-N 283.302 3.672 0 50 CHAA Cc1ccccc1NCC(=O)Nc1c(C)cccc1C 50861 LJUMXLVVAQZJIB-UHFFFAOYSA-N 268.360 3.662 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 237329 RFDJOCFNBKDUQI-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA O=C(CCC1CCCCC1)NCc1ccc(F)cc1 311875 RLQOUSSZQDLHLJ-UHFFFAOYSA-N 263.356 3.802 0 50 CHAA COc1cccc(NC(=O)N(CC(C)C)CC(C)C)c1 396909 AAWCNKMVJARPHM-UHFFFAOYSA-N 278.396 3.841 0 50 CHAA O=C(CCCOc1ccccc1)N1CCCc2ccccc21 2988783 BKOGZBCDGWSUDU-UHFFFAOYSA-N 295.382 3.825 0 50 CHAA CCC(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1 6701690 YTDHAQWYXUUHSK-UHFFFAOYSA-N 293.326 3.752 0 50 CHAA Cc1ccc(NC(=O)c2sc3ncccc3c2N)cc1C 10010014 VVXTWCORRNXNRA-UHFFFAOYSA-N 297.383 3.748 0 50 CHAA Cc1cc2ccccc2n1CCC(=O)N(C)Cc1ccco1 55575516 OJBDOALRWCSMKC-UHFFFAOYSA-N 296.370 3.591 0 50 CHAA CCn1cc(-c2cccc([C@@H](C)N(C)C)c2)c(C)n1 65456383 SHROKEYPIIOAIK-CYBMUJFWSA-N 257.381 3.501 0 50 CHAA COc1cccc(OC)c1-c1ccccc1NC(=O)C(C)C 32553319 RCZFADMVNWTKPL-UHFFFAOYSA-N 299.370 3.965 0 50 CHAA CC[C@@H](NC(=O)c1ccccc1F)c1ccccc1 371335 LKSRVBRVOSGRJY-OAHLLOKOSA-N 257.308 3.707 0 50 CHAA COc1ccc(-c2cc(C(F)F)n3nc(C)cc3n2)cc1 2782822 QGNXEVHZHVKRKZ-UHFFFAOYSA-N 289.285 3.651 0 50 CHAA c1ccc(CC2CCN(Cc3ccco3)CC2)cc1 3684207 NFDDZQQDKVOONI-UHFFFAOYSA-N 255.361 3.734 0 50 CHAA FC(F)Cn1cc(N[C@@H]2CCC[C@H](C(F)(F)F)C2)cn1 128702648 XCWUOYUYOAAWPO-DTWKUNHWSA-N 297.271 3.681 0 50 CHAA Cc1cccnc1[C@H](Nc1cc(C2CC2)ncn1)C1CC1 91625167 LYEKOESXYNPJPH-QGZVFWFLSA-N 280.375 3.621 0 50 CHAA CO[C@H]1C=C(C)Cc2occ(C)c2C(=O)C[C@H](C)C1 299807022 JUFDIKOOORFASQ-ZWNOBZJWSA-N 262.349 3.704 0 50 CHAA CC(=O)c1cc(CN2C[C@H]3CC(C)=CC[C@H]3C2)cs1 1076053654 SLBBQZLNWMIHCE-LSDHHAIUSA-N 275.417 3.739 0 50 CHAA CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)CC2(O)CCCC2)CC1 170602510 QRHXHZVRTTTZBG-HUUCEWRRSA-N 295.467 3.793 0 50 CHAA COc1ccnc(Nc2ccc(N3CCCCCC3)cc2)n1 170652735 QYUPEMJHENGRNH-UHFFFAOYSA-N 298.390 3.609 0 50 CHAA C[C@H]1CCC[C@@H](C)N(C(=O)CC2CCCCC2)C1 170638695 ZDBPECIHJJYRFF-UONOGXRCSA-N 251.414 3.994 0 50 CHAA CCOc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1 43161 ZQLOGDUZMJWOHI-LFYBBSHMSA-N 285.318 3.876 0 50 CHAA O=C1[C@H]2CCCCC2=NN1c1ccc(C(F)(F)F)cc1 106887023 RURPTDITYKFVSP-NSHDSACASA-N 282.265 3.598 0 50 CHAA COc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1 302415 ZTVZBCXHBKIPIG-KPKJPENVSA-N 268.312 3.622 0 50 CHAA CC[C@@H](C)Oc1cccc(CNc2ccnc(C)n2)c1 1529190882 OJECDZWIJDULMN-GFCCVEGCSA-N 271.364 3.574 0 50 CHAA Cc1ccc(CS(=O)(=O)Nc2ccc(C)cc2C)cc1 16578849 BTRRJPBDNJUQMX-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA CCC1(CC)CCC(NC(=O)OC2CCOCC2)CC1 810071780 MVCMKUDHRTYIDK-UHFFFAOYSA-N 283.412 3.641 0 50 CHAA COc1cc([C@H](C)NC2CC(c3ccccc3C)C2)ccn1 952845722 KIKJDUIKFIYIEB-OOHWJJMZSA-N 296.414 3.995 0 50 CHAA C[C@H]1[C@H](c2ccccc2)C[C@@H](C)N1c1ccn2nccc2n1 1875333723 JGLSNUNZAYSYCG-IJEWVQPXSA-N 292.386 3.500 0 50 CHAA C[C@@H](c1cccnc1)N(C)Cc1cnc(C2CC2)s1 195561921 AMBBUUXTMLFMNK-NSHDSACASA-N 273.405 3.609 0 50 CHAA CC[C@]1(C)OC(=O)N2CCc3c([nH]c4ccccc34)[C@]21C 1425744 UWINOVIQTNZSDT-IRXDYDNUSA-N 284.359 3.560 0 50 CHAA Fc1c(Br)ccc2c(Cl)ccnc12 575599786 WFCALJIQMKMACB-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA COc1ccc(NC(=O)N2CCCc3ccccc32)cc1 205564 FROQPKCHSXDQLR-UHFFFAOYSA-N 282.343 3.680 0 50 CHAA c1ccc2c(Cn3nnc4ccccc43)cccc2c1 264928 LOQCVBOYUTXZHQ-UHFFFAOYSA-N 259.312 3.633 0 50 CHAA O=C(CCNc1cccc(C(F)(F)F)c1)c1ccco1 269525 KESQRCPWXWZUHL-UHFFFAOYSA-N 283.249 3.983 0 50 CHAA C[C@H]1CCC[C@@H](NC(=O)c2ccccc2Cl)C1 390007 DZMPVDVUFAHUEK-WDEREUQCSA-N 251.757 3.649 0 50 CHAA C[C@@H](N[P@](C)(=O)c1ccccc1)c1ccccc1 393414 FWGLYSIXSWYMEO-FZKQIMNGSA-N 259.289 3.571 0 50 CHAA Cc1ccc(NC(=O)NCCc2ccccc2)c(C)c1 395441 DIORJKQXEIEVHC-UHFFFAOYSA-N 268.360 3.668 0 50 CHAA CN(C)C(=O)Oc1ccc(Br)c2ccccc12 454807 LYUOLDGFDPVZLE-UHFFFAOYSA-N 294.148 3.663 0 50 CHAA CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1 2558061 FMINYZXVCTYSNY-UHFFFAOYSA-N 268.360 3.768 0 50 CHAA in-vitro COC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1 8378176 ZLVQXIOLOMFGEE-UHFFFAOYSA-N 281.311 3.534 0 50 CHAA Cc1cccc(C(=O)NCc2cccc(OC(C)C)c2)c1 10542721 UGWAQNAKMPVTNZ-UHFFFAOYSA-N 283.371 3.712 0 50 CHAA Cc1ccc(SCCC(=O)N2CCC[C@@H](C)C2)cc1 9286868 DJWCPNGSCOYOKU-CQSZACIVSA-N 277.433 3.736 0 50 CHAA CCSc1ccccc1NC(=O)CCc1cccnc1 55704088 LSWIICKWUPVKDS-UHFFFAOYSA-N 286.400 3.765 0 50 CHAA Oc1cc(-c2ccccc2)nc2cc(-c3cccs3)nn12 100549442 HKISFNYFHJISLY-UHFFFAOYSA-N 293.351 3.830 0 50 CHAA CC(C)n1cc(NC(=O)C[C@@H]2CCc3ccccc32)cn1 115214440 IRGBMZLUEMIZSX-AWEZNQCLSA-N 283.375 3.523 0 50 CHAA CC(C)(C)n1cnc2cc(Br)c(F)cc21 38537776 VZUNNTOJJDXTFK-UHFFFAOYSA-N 271.133 3.693 0 50 CHAA in-vitro CCNc1ccnc(NCc2ccc3[nH]c(C)c(C)c3c2)n1 71738698 YUDHISQSYSJQSU-UHFFFAOYSA-N 295.390 3.619 0 50 CHAA CN(Cc1ccc2c(ccn2C)c1)Cc1cc(C2CC2)on1 215820590 WQAHQFROXSYYGJ-UHFFFAOYSA-N 295.386 3.676 0 50 CHAA CCC(=O)N1c2ccccc2[C@@H]2OCC[C@H]2[C@H]1c1ccco1 239306147 GMILVLBJMWHFQE-KKXDTOCCSA-N 297.354 3.855 0 50 CHAA biogenic C[C@H](CCn1cccn1)NC1(c2cccc(Cl)c2)CC1 534667439 PXFSALBGRAHMMP-CYBMUJFWSA-N 289.810 3.594 0 50 CHAA C[C@H](CC(=O)O)n1cc(-c2cccc(C(F)F)c2F)cn1 630572990 AVEGGHZWSYIVFM-MRVPVSSYSA-N 298.264 3.663 0 50 CHAA Cc1ccccc1CNc1nccn1-c1ccccc1 170613683 HZWOSZQQURVCAU-UHFFFAOYSA-N 263.344 3.793 0 50 CHAA COc1ccc(CC[S@](=O)[C@@H](C)c2cccs2)cc1 170610984 ZXHYIAWSICHEBD-BUXKBTBVSA-N 294.441 3.809 0 50 CHAA CN1CCC(N(C)Cc2ccc(Cl)cc2Cl)CC1 200765 CCMXKDYPMGUPQY-UHFFFAOYSA-N 287.234 3.519 0 50 CHAA Cc1cc(C)n(CCOc2ccc(Cl)cc2Cl)n1 811110 KWRADACCGARVNI-UHFFFAOYSA-N 285.174 3.886 0 50 CHAA COc1nccnc1N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 1529125076 IFSNGMJBMQPYJC-CYBMUJFWSA-N 299.374 3.508 0 50 CHAA O[C@H]1CN(C2CCCC2)CC[C@@H]1c1ccc2ccccc2c1 212755067 YVRBYOUKOGYEBL-UXHICEINSA-N 295.426 3.933 0 50 CHAA CCOC(=O)c1cc(Br)c(Cl)c(C)c1F 1772572644 GRMLYZFNFJRBOA-UHFFFAOYSA-N 295.535 3.727 0 50 CHAA O=C(NCc1ccccc1Cl)c1ccc(F)cc1F 5679119 SDTWCWPJQAGDQG-UHFFFAOYSA-N 281.689 3.548 0 50 CHAA O=C(Nc1ccncc1)c1cc(Cl)cc(Cl)c1 13326171 GILWNLSJWOWJOL-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA CC(C)(C)[C@@H]1CCc2[nH]c3ccccc3c(=O)c2C1 18121995 PGCNUHPZARTKBM-LLVKDONJSA-N 255.361 3.679 0 50 CHAA C[C@@H](CC(F)F)NC(=O)Nc1ccccc1-c1ncco1 1875270298 XVZAKXBBYCLEAP-VIFPVBQESA-N 295.289 3.507 0 50 CHAA Cc1ccc(-n2ncc(Nc3cncc(Cl)n3)c2C)cc1 1307155723 RWGDTLWSCYPMCB-UHFFFAOYSA-N 299.765 3.676 0 50 CHAA CC1(C)CN(C(=O)c2ccsc2)c2ccccc2O1 124428013 CXNOQHXPVJIEHR-UHFFFAOYSA-N 273.357 3.566 0 50 CHAA COc1ccc(C(=O)CCNc2cccc(C)c2)cc1 564135 LAPXKLLNCVIMIU-UHFFFAOYSA-N 269.344 3.689 0 50 CHAA O=C(Cc1cccc(Br)c1)c1ccccc1 2392963 RUTOZYXOYXWKPS-UHFFFAOYSA-N 275.145 3.875 0 50 CHAA Cc1nc(NCc2ccccn2)c2oc3ccccc3c2n1 2554372 IZZPKSYHFCHECI-UHFFFAOYSA-N 290.326 3.692 0 50 CHAA C[C@@H](O)[C@@H]1CC2c3ccccc3C1c1ccccc12 3127990 SWJSSFKTBMOHTA-BASVNZDBSA-N 250.341 3.665 0 50 CHAA COc1cc2c(cc1OC)CN([C@@H]1CCC[C@@H](C)C1)CC2 4989358 ZQIOKZDDGDLJOJ-CZUORRHYSA-N 289.419 3.641 0 50 CHAA COc1cc(C(=O)O)cc(Cl)c1OCc1ccccc1 6697127 XKYLFIFHGBXXRC-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3cccs3)CC2)c1 55292269 QSQYPOZJUYPBOZ-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA CN(Cc1cccs1)C(=O)C1(c2ccccc2F)CC1 65431672 CKWOKKCCWPTTKX-UHFFFAOYSA-N 289.375 3.577 0 50 CHAA CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2C1CCCCC1 72116123 BKTGIIBSVFQSPP-GFCCVEGCSA-N 275.396 3.644 0 50 CHAA CCCN(CCC)C(=S)NC12CC3CC(CC(C3)C1)C2 4948858 CDUSGFGZFHDOIV-UHFFFAOYSA-N 294.508 3.952 0 50 CHAA biogenic CCOC(OCC)/C(Br)=C/c1ccccc1 37624074 WFVOVMWAKLZAMI-BENRWUELSA-N 285.181 3.822 0 50 CHAA C[C@H](c1ccccc1)c1nccn1CCc1ccncc1 71404053 YFJHEXWKQMNZPS-OAHLLOKOSA-N 277.371 3.673 0 50 CHAA CCC(=O)N[C@@H](c1ccccc1)c1ccccc1C 71384957 SOOYWBUPGGCXIZ-KRWDZBQOSA-N 253.345 3.611 0 50 CHAA CO[C@@H](C)c1cccc(-c2ncc(C(=O)O)cc2Cl)c1 215883345 APTGPHAERSUCBP-VIFPVBQESA-N 291.734 3.808 0 50 CHAA C[C@@H](c1cccnc1)N(C)Cc1cnc2cc(O)ccc2c1 71761518 FPQSWLSFUAOZEM-ZDUSSCGKSA-N 293.370 3.528 0 50 CHAA Cc1ccc2c(CCNCc3ccsc3)c[nH]c2c1 237886106 HBUUFJAZZDNEAA-UHFFFAOYSA-N 270.401 3.870 0 50 CHAA CSc1ccc(NC(=O)N2CC=C(C)CC2)cc1 96139423 MOWPXFQHSWBUQE-UHFFFAOYSA-N 262.378 3.592 0 50 CHAA c1ccc2c(c1)ncn2CCc1noc(C2CCCCC2)n1 257178330 ZYTHDRJNQBIYGJ-UHFFFAOYSA-N 296.374 3.710 0 50 CHAA Cc1cc(F)c(F)c(Br)c1Br 263623693 JVFODRPCXLTGCO-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA CCCCOc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1 575410869 HQNREVJCNQGGTL-UHFFFAOYSA-N 294.354 3.769 0 50 CHAA O=C(Nc1ccccc1OC(F)F)c1ccc(F)cc1 82147 GKVWXHHCGVTSIY-UHFFFAOYSA-N 281.233 3.679 0 50 CHAA O=C(NCCc1ccc(Cl)cc1)Nc1ccccc1 140654 OVACMSRNBUSFTC-UHFFFAOYSA-N 274.751 3.704 0 50 CHAA CCc1ccc(CN2CCC[C@H]2c2ccco2)nc1 220031541 ZAXIIHBCLKGKJA-HNNXBMFYSA-N 256.349 3.574 0 50 CHAA CC[C@@]12C[C@@H]1CN(C(=O)Nc1ccccc1C(F)(F)F)C2 1772809708 DARJIEVZINWKGK-YGRLFVJLSA-N 298.308 3.969 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(F)c1 2549328 UHZLZTLNGUIYJB-QPJJXVBHSA-N 299.301 3.515 0 50 CHAA Cc1cccc(Cl)c1-c1ccc([C@H]2CNC(=O)C2)cc1 1875247183 SFIUJLFWDRAIEK-CQSZACIVSA-N 285.774 3.919 0 50 CHAA c1ccc(-c2nc(CNC3CC4(CCC4)C3)cs2)nc1 652041647 LUVRXHHGYBRCLC-UHFFFAOYSA-N 285.416 3.627 0 50 CHAA COc1cc(OC)c(OC)cc1CNc1cccc(C)c1 279688 IPMGRYHJKDIODQ-UHFFFAOYSA-N 287.359 3.633 0 50 CHAA S=C(NCc1cccnc1)Nc1cccc2ccccc12 302201 ONDUHXKSNSZXCS-UHFFFAOYSA-N 293.395 3.721 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)c1cccc(F)c1 318144 VVETYJRPGACGCD-CYBMUJFWSA-N 271.335 3.577 0 50 CHAA Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1 383892 XSWVBZHBJKXQMC-UHFFFAOYSA-N 289.549 3.501 0 50 CHAA Cc1ccc(-c2nn(-c3cccc(Cl)c3)cc2CO)cc1 2544735 YOPITDFSIZBUSN-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA COc1ccccc1CNC(=O)CCC1CCCCC1 3003883 CHZIPNFMYNDAAI-UHFFFAOYSA-N 275.392 3.672 0 50 CHAA CC(=O)c1cccc(OCCCN2C[C@@H](C)C[C@@H](C)C2)c1 4870264 AAJUBBSMYPFYPC-GASCZTMLSA-N 289.419 3.636 0 50 CHAA COc1ccc(CC[C@@H](C)NCc2ccccc2OC)cc1 4989275 VXNOXHOGDBXKJQ-OAHLLOKOSA-N 299.414 3.815 0 50 CHAA c1ccc(CCNCCc2c[nH]c3ccccc23)cc1 10475280 QKTKEGNRYNZERL-UHFFFAOYSA-N 264.372 3.543 0 50 CHAA biogenic CC(C)Oc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 10715475 HEGSFNOFVGIFQK-AWEZNQCLSA-N 299.370 3.880 0 50 CHAA Cc1cc(Br)ccc1C(=O)OC(C)(C)C 68813139 KKSOKTQAWHCIMG-UHFFFAOYSA-N 271.154 3.713 0 50 CHAA CCC(C)(C)[C@H]1CCCN1C(=O)CCCc1ccccn1 134149290 PKPNAUWKQCJWBF-MRXNPFEDSA-N 288.435 3.832 0 50 CHAA Cc1cccc(-c2ccccc2C(=O)N(C)C)c1C 67724106 DIUYNIWCBVGJEL-UHFFFAOYSA-N 253.345 3.672 0 50 CHAA Cc1cc(N)cnc1-c1ccc(C(F)(F)F)cc1 117040370 WIVQXEAYAWANIT-UHFFFAOYSA-N 252.239 3.658 0 50 CHAA O=C(O)c1ccccc1Nc1cccc(Br)c1 21999412 IRGQJNUPNQPHQP-UHFFFAOYSA-N 292.132 3.891 0 50 CHAA in-vitro C[C@H](CCCC(C)(C)O)N[C@H](C)Cc1ccccc1F 32582167 IJKDOEINWGCDQK-ZIAGYGMSSA-N 281.415 3.676 0 50 CHAA Cc1cccc(Cl)c1OCCCN1CCCC1 2903512 FTYXOPDCSBVADL-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA NNc1cc(-c2ccccc2)c2cc(Cl)ccc2n1 39254022 MVXICPVSKYVBPC-UHFFFAOYSA-N 269.735 3.841 0 50 CHAA C[C@@H]1N(O)[C@H](c2ccc(Cl)cc2Cl)N(O)C1(C)C 229919441 QAFLQITYULGKSZ-CPCISQLKSA-N 291.178 3.555 0 50 CHAA c1ccc(-c2cccnc2NCc2cscn2)cc1 162389719 GRBUYRWEQNPUMT-UHFFFAOYSA-N 267.357 3.817 0 50 CHAA O=C(c1ccc([C@H]2CCCO2)s1)N1Cc2ccccc2C1 91964540 YJLBXVWFCBRGEV-CQSZACIVSA-N 299.395 3.756 0 50 CHAA Cc1ccnc(NC(=O)Oc2ccc(Cl)cc2)c1 243678872 PFPCUCSQRUIKIG-UHFFFAOYSA-N 262.696 3.654 0 50 CHAA CC(C)N(C(=O)c1coc(CC2CC2)n1)C1CCCCC1 193558497 CUOVIFZIFQMBDN-UHFFFAOYSA-N 290.407 3.810 0 50 CHAA CN(C(=O)CC1C2CC3CC(C2)CC1C3)c1cccnc1 649725809 DCOFDYKTYOFSHO-UHFFFAOYSA-N 284.403 3.507 0 50 CHAA CCc1nc2ccccc2n1CCc1ccccc1 452354 OXROMPOQODQDGU-UHFFFAOYSA-N 250.345 3.841 0 50 CHAA C[C@]12C[C@H]1CN(Cc1cc(C3CCCCC3)no1)C2 1772816313 NFUHRKRXVHSFGC-XJKSGUPXSA-N 260.381 3.564 0 50 CHAA C[C@@H]1Cc2cc(C(=O)N[C@H](C)c3ccccc3)ccc2O1 16577890 BTXPPVBODNRCMI-CHWSQXEVSA-N 281.355 3.501 0 50 CHAA CCOc1cccc(NC(=O)Nc2ccc(OC)cc2)c1 16623274 STWZSDHHIOEJBU-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA CCCCCCSc1nc(O)c([C@H](C)CC)c(=O)[nH]1 16662317 ZAOVTEGSLLVAMQ-SNVBAGLBSA-N 284.425 3.661 0 50 CHAA COc1ccccc1CNc1ccc2c(c1)CCC2 279893 VCUKLJBJDJFZGO-UHFFFAOYSA-N 253.345 3.796 0 50 CHAA COc1cccc(C(=O)COc2ccccc2Cl)c1 475055 SDXCIGDJTLKNGF-UHFFFAOYSA-N 276.719 3.610 0 50 CHAA Cc1ccc(C(=O)N2CC=C(c3ccccc3)C2)c(Cl)n1 1875365097 GKKPTDHADFNPDS-UHFFFAOYSA-N 298.773 3.583 0 50 CHAA CC(C)(C)c1coc(CN2CC(C3CCCC3)C2)n1 894834774 GRBQQSJGTOOHRV-UHFFFAOYSA-N 262.397 3.594 0 50 CHAA C[C@H]1C[C@@H]1Nc1ncc(Cl)c(Nc2ccc(F)cc2)n1 2325822877 TYVTWCXWYZFSCS-UFBFGSQYSA-N 292.745 3.833 0 50 CHAA CCN(C(=O)[C@@H](C)Oc1ccccc1)C1CCCCC1 30921 FUXWFTSPDRKGND-CQSZACIVSA-N 275.392 3.635 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Cc1ccccc1 29271 XRGOCTIIXYLMGC-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA biogenic Cc1ccnc(Nc2nc(-c3ccc(O)cc3O)cs2)c1 315972 RCNRKQBMFCCLRP-UHFFFAOYSA-N 299.355 3.668 0 50 CHAA CC(C)c1ccc([C@H](O)c2nc3ccccc3n2C)cc1 372952 DXNJPMHZAPWHNN-KRWDZBQOSA-N 280.371 3.778 0 50 CHAA Cc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1C 550061 GNKUAHZWKXWCJQ-UHFFFAOYSA-N 299.761 3.787 0 50 CHAA CC[C@@H](C(=O)Nc1nnc(C2CC2)s1)c1ccccc1 1054752 UJRXZSQRWPXEDU-GFCCVEGCSA-N 287.388 3.548 0 50 CHAA Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1 2337658 ZIARRVOVIIMKBW-UHFFFAOYSA-N 285.387 3.642 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)Nc2nccs2)cc1 2880784 WQDMOMHTZNMWCG-SNVBAGLBSA-N 278.402 3.571 0 50 CHAA Cc1ccccc1-c1noc(-c2ccccc2F)n1 2886775 GGLDHWHEVDMLBH-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA CCOc1cccc(OCCCOc2ccccc2)c1 2991309 OFDKAUXTGXBFIH-UHFFFAOYSA-N 272.344 3.933 0 50 CHAA ClC(Cl)(Cl)CCCCn1nnc2ccccc21 3131089 RVXCAKMACGZJSP-UHFFFAOYSA-N 292.597 3.972 0 50 CHAA C[C@@H]1C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 3427753 BNDULEGBQAZDIA-CZUORRHYSA-N 265.356 3.548 0 50 CHAA CCc1ccccc1Nc1nc2ccccc2c2nncn12 8594377 FBYWWXCIHWWKTQ-UHFFFAOYSA-N 289.342 3.584 0 50 CHAA O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1C[C@H]2CC[C@H]1C2 101915206 ILTXIAMPDDWGTR-RBOXIYTFSA-N 291.350 3.624 0 50 CHAA CC/C=C/CC(=O)N(CCC)Cc1ccc(OC)cc1 55120547 GBHBCWIWZZOSKA-VOTSOKGWSA-N 275.392 3.790 0 50 CHAA CC[C@@H](C)N(Cc1ccc(C)cc1)Cc1c[nH]c(C)n1 55099134 MOPYQLMODYTHTA-CQSZACIVSA-N 271.408 3.827 0 50 CHAA CC[C@H]1CN(C/C=C/c2ccccc2)CCN1C(C)C 65430476 YDYUZRRARKUBLS-MZEUMTGBSA-N 272.436 3.504 0 50 CHAA C[C@H](c1nccs1)N(C)CCc1cc(F)ccc1F 20537228 RVHYVZBLVOCRJA-SNVBAGLBSA-N 282.359 3.657 0 50 CHAA CC(C)(C)CC(=O)Nc1nnc(-c2cccs2)s1 376591 OYPOEZVOLGZFQV-UHFFFAOYSA-N 281.406 3.641 0 50 CHAA aggregator CC[C@H](Oc1ccccc1)C(=O)Nc1nc(C)c(C)s1 461267 GMECCJOOBPILGQ-ZDUSSCGKSA-N 290.388 3.556 0 50 CHAA C[C@@H](CN1CCC(CCn2cccn2)CC1)c1ccccc1 214994055 NSVKNNZLVWCAKZ-KRWDZBQOSA-N 297.446 3.789 0 50 CHAA O=C1CCC[C@@H]2[C@@H]1CCC[C@]2(O)CCc1ccccc1 141147017 NFYFKILLGXOWOJ-JZXOWHBKSA-N 272.388 3.520 0 50 CHAA COc1ccc(C)cc1-c1ccc(CN2CCCC2)cn1 97679767 NEVFWXCUIWBRJK-UHFFFAOYSA-N 282.387 3.661 0 50 CHAA COCCC[C@@H]1CCCCN1C(=O)c1ccc(F)c(C)c1 91829785 IUYYZUYRJYEHTR-HNNXBMFYSA-N 293.382 3.555 0 50 CHAA NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 299784899 NCKZPALTUXLPME-CQSZACIVSA-N 298.773 3.751 0 50 CHAA C[C@H](NCc1cnc(-c2ccco2)nc1)C1=CCCCC1 952966447 TZUCGKPXNUMJFF-ZDUSSCGKSA-N 283.375 3.715 0 50 CHAA O=C(Nc1cc(Cl)ccc1-n1cccc1)c1ccncc1 951726605 DJLAYNGQKBPVLA-UHFFFAOYSA-N 297.745 3.778 0 50 CHAA CCc1nc(C)ccc1OCc1csc([C@@H](C)OC)n1 190768327 NBYKFOQQHGJYCV-LLVKDONJSA-N 292.404 3.695 0 50 CHAA CCCN1CCC(N[C@H]2CCCc3ccccc32)CC1 279827 SCPUJCPRKAHUIL-SFHVURJKSA-N 272.436 3.528 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(F)cc2C)cc1 1050789 SCGMWXGTSRSGSB-UHFFFAOYSA-N 273.307 3.785 0 50 CHAA O=C(O)c1cc(-c2ccccc2)oc1C(F)(F)F 113667 IEFJRMAEBBJXSY-UHFFFAOYSA-N 256.179 3.664 0 50 CHAA in-vitro CCOc1cccc(CNC)c1OCc1ccccc1F 13729934 HIRKDTRYKSTYNZ-UHFFFAOYSA-N 289.350 3.523 0 50 CHAA CC(C)Cc1cc(C(=O)Nc2c[nH]c3ccccc23)on1 19148164 KWNNJIGXUUYOCD-UHFFFAOYSA-N 283.331 3.607 0 50 CHAA Cc1ccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)cc1C 1857738486 KCXUSSHBZZGSLK-KRWDZBQOSA-N 265.356 3.574 0 50 CHAA O=C(Nc1ccccc1O)c1csc2c1CCCC2 338073 DJMWKSLIGHVDNN-UHFFFAOYSA-N 273.357 3.585 0 50 CHAA Cc1cc(C)cc([C@@H]2CCN(Cc3occc3C(=O)O)C2)c1 578874673 CLUPOLJSECTRAI-CQSZACIVSA-N 299.370 3.584 0 50 CHAA Cc1ccccc1NC(=O)N[C@@H](C)c1cccs1 1067740 KUTIPCQGLKOEQQ-NSHDSACASA-N 260.362 3.939 0 50 CHAA Cc1cc(-c2cccc(Cc3ccccc3)c2)c(O)nn1 2325821456 PTKOYAJNSUHVBF-UHFFFAOYSA-N 276.339 3.748 0 50 CHAA O=C(Nc1ccc(Oc2ccccc2)cc1)C(F)(F)F 46433 XLJTYOFRVPJNSS-UHFFFAOYSA-N 281.233 3.980 0 50 CHAA C[C@H](NC(=O)c1cc2ccccc2o1)c1ccccc1 133084 GGKIXKQBHDVPAG-LBPRGKRZSA-N 265.312 3.924 0 50 CHAA COc1cccc(NC(=O)O[C@H]2CCCC[C@@H]2C)c1 395382 KCRUFKGLTRNCCF-FZMZJTMJSA-N 263.337 3.822 0 50 CHAA Cc1ccc(NC(=O)NCc2ccccc2)cc1C 397181 RPJPISVYWUUKGS-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)CSc1ccccc1 860179 KVTXNBBIHPZZPA-HNNXBMFYSA-N 299.439 3.916 0 50 CHAA CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1 1481017 FDAGSXGJLVOOAV-UHFFFAOYSA-N 259.393 3.514 0 50 CHAA Cc1ccnc([C@@H](Nc2nc(C)c(C)c(C)n2)C2CC2)c1 2356143605 PHFNDZPFDWHFHU-INIZCTEOSA-N 282.391 3.668 0 50 CHAA CCCCCCC(=O)c1cc(OC)cc(OC)c1 2511689 FMEATOMLFIVSDA-UHFFFAOYSA-N 250.338 3.857 0 50 CHAA CCCCN(CC)C(=O)c1cccc(Br)c1 2739611 HTGBUNLKVGREDQ-UHFFFAOYSA-N 284.197 3.711 0 50 CHAA Cc1ccccc1CSCCNC(=O)c1ccccc1 2814890 JCLKDLKHXZMXQW-UHFFFAOYSA-N 285.412 3.658 0 50 CHAA O=C(c1ccco1)N(Cc1cccs1)c1ccc(O)cc1 2833183 RWJKMOIWGZPUDC-UHFFFAOYSA-N 299.351 3.894 0 50 CHAA CCOc1ccccc1NC(=O)c1c(F)cccc1F 6304015 XZNMRNIEYOMJKD-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA CC[C@@H](NC(=O)c1ccccc1C)c1ccccc1 6726282 MTPOIQDJNICOCQ-MRXNPFEDSA-N 253.345 3.876 0 50 CHAA Cc1ccccc1CC(=O)Nc1ccc(F)cc1C 6741555 BWZXNYQDBMMDFI-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCOc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1 7614847 ULHIZIRZXOCCII-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA C/C(=C\c1ccco1)[C@@H]1CC(=O)Nc2cc(O)c(C)cc21 65424535 KQPUQPXSLBVDPJ-PPOCWRSBSA-N 283.327 3.823 0 50 CHAA Cc1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1 101901401 RFNRIMXQDDDNGY-MROQNXINSA-N 263.406 3.611 0 50 CHAA CCc1nnc(CN2C[C@H]3CCCC[C@]32c2ccccc2)o1 230111454 PFQZGNVAZMMRLA-QAPCUYQASA-N 297.402 3.533 0 50 CHAA Cc1cccc(C(=O)Nc2ccc(-c3nc(C)no3)cc2)c1 35476560 CFKYJEYMSRHUTK-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA CN(Cc1cnc2ccccc2c1)C(=O)CCC(F)(F)F 223890536 CRMZEKXLPQEUNY-UHFFFAOYSA-N 296.292 3.536 0 50 CHAA CO[C@@H]1CCCC[C@@H]1N[C@H]1CCCc2ccccc21 239287397 CRUFBTYGTDNZMU-YESZJQIVSA-N 259.393 3.611 0 50 CHAA Fc1ccc(I)c(Cl)c1Cl 147825836 UJDONOHHZTVVBM-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA CC(C)(C)[C@H]1COC(c2cccc(Br)c2)=N1 74934300 CSYTWKXWVGPLIJ-LLVKDONJSA-N 282.181 3.641 0 50 CHAA in-vitro CC(C)(C)[C@@H]1CCC[C@H](NC(=O)CC2(O)CCCC2)CC1 170602508 QRHXHZVRTTTZBG-CABCVRRESA-N 295.467 3.793 0 50 CHAA CCC(=O)N1CCC(Cc2nc(C(C)(C)C)cs2)CC1 635527137 FRARSGSOHAVKHO-UHFFFAOYSA-N 294.464 3.632 0 50 CHAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1F 5557290 DQALBUBJJUYMEN-UHFFFAOYSA-N 273.351 3.524 0 50 CHAA Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1 13102149 XQXSJGSOJBEPOM-UHFFFAOYSA-N 267.357 3.659 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 1857533476 BTTWKVFKBPAFDK-RUOITVIXSA-N 290.447 3.671 0 50 CHAA N[C@@H](COc1ccccc1)c1ccc(Cl)c(F)c1 1775954884 SDTWIODPFNNOCV-AWEZNQCLSA-N 265.715 3.558 0 50 CHAA O=C(NCCCc1ccc(F)cc1)Nc1ccccc1 65365660 JHWXMMNJVUBDEL-UHFFFAOYSA-N 272.323 3.580 0 50 CHAA COc1ccc(NC(=O)c2c(C)oc3c2CCCC3)cc1 86417 ZPQMSAHRWBOMHB-UHFFFAOYSA-N 285.343 3.728 0 50 CHAA C[C@H](C[C@H]1CCOC1)NCc1ccccc1-c1ccncc1 2325738539 LZDRELCXUAJBFL-HZPDHXFCSA-N 296.414 3.653 0 50 CHAA C[C@H](c1ccccc1Cl)N(C)C(=O)OCCCF 841478058 RORZCCCGOZEPPJ-SNVBAGLBSA-N 273.735 3.829 0 50 CHAA O=C(NC[C@H]1CCCC12CC2)N[C@@H]1CCCC2(CCC2)C1 2325879604 AMIVHIQEDARNRL-HUUCEWRRSA-N 290.451 3.979 0 50 CHAA CC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 35837 XRDNUECBGFPZOM-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1 101388 YWOVILWNVBQOEA-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA CCOc1ccc(C(=O)NC2CCCCCC2)cc1 183687 MHADARQDWUXRAF-UHFFFAOYSA-N 261.365 3.538 0 50 CHAA Brc1ccc(C2=Nc3ccccc3OC2)cc1 284649 XQQPQMTYVGMIGW-UHFFFAOYSA-N 288.144 3.962 0 50 CHAA O=C(Nc1ccc(F)cc1F)c1cc2ccccc2o1 300683 UEAGJHCDYKTCDJ-UHFFFAOYSA-N 273.238 3.963 0 50 CHAA Cc1ccc(NC(=S)N2CCC[C@H](C)C2)c(C)c1 542572 FCKYMCOFEBWRKN-LBPRGKRZSA-N 262.422 3.732 0 50 CHAA Cc1cc(NC(=O)CCSc2ccc(Cl)cc2)no1 4496597 ADGHJFLGSYQVSP-UHFFFAOYSA-N 296.779 3.757 0 50 CHAA CCn1c(-c2csc(C(C)C)c2)n[nH]c1=S 6520002 ZNNWAGFGAPJSTO-UHFFFAOYSA-N 253.396 3.812 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1OC 6730710 JPDQEOKWELKHRU-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA O=Cc1cnc(-c2ccc(C(F)(F)F)cc2)s1 8698434 ULPFTKOKWHCIQH-UHFFFAOYSA-N 257.236 3.641 0 50 CHAA CSc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1 101016367 WJMOMHOORXKOTC-AWEZNQCLSA-N 269.369 3.687 0 50 CHAA O=C(CCc1cccc2ccccc12)NC1CCCC1 67338848 BXCYEIROTARFSB-UHFFFAOYSA-N 267.372 3.831 0 50 CHAA Cc1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c(Cl)c1 20167973 MBDOBPOTRVDBQP-KBPBESRZSA-N 297.826 3.527 0 50 CHAA Cc1ccc(Br)c(F)c1Br 67802774 YSXAHLUYDGBNSW-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA Cc1ccc2c(c1)[C@](O)(c1ccccc1)CCS2 1399153 HXFKHHWURCSHAE-MRXNPFEDSA-N 256.370 3.727 0 50 CHAA CN(Cc1cccc2ncccc12)C(=O)CCC(F)(F)F 77519817 XZQFQSNXCDBDPB-UHFFFAOYSA-N 296.292 3.536 0 50 CHAA CC(=O)Nc1c[nH]c2ccc(Br)c(Cl)c12 74938242 ODDICQKIOOQWFK-UHFFFAOYSA-N 287.544 3.542 0 50 CHAA in-vitro Cc1nc(C)c(C(=O)NCC2CCC(C)(C)CC2)s1 340353054 WEEQPXQFBHTMSB-UHFFFAOYSA-N 280.437 3.706 0 50 CHAA N[C@H](c1ccccc1)c1cccc(C(F)(F)F)c1F 94598821 BSFPICPZTDUAPU-CYBMUJFWSA-N 269.241 3.893 0 50 CHAA CC(C)c1cncc(NC(=O)c2ccc(C(F)F)nc2)c1 1334792370 YLWUSGJPWBUDNO-UHFFFAOYSA-N 291.301 3.790 0 50 CHAA c1ccc(-c2nnn[nH]2)c(Oc2ccc3ccccc3c2)c1 90751200 NLXJNGJPRSDUEJ-UHFFFAOYSA-N 288.310 3.812 0 50 CHAA in-vitro CC(=O)N[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 85477459 ACMCSYHJIKRGGN-HNNXBMFYSA-N 277.726 3.705 0 50 CHAA in-vitro C[C@H]1CC[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)C1 214848 ZRLLHUDFZDCCPR-XJKSGUPXSA-N 278.827 3.651 0 50 CHAA N[C@@H](c1ccc(Cl)cc1)[C@@H](N)c1ccc(Cl)cc1 21303916 HHPPUZSHKRJDIW-KBPBESRZSA-N 281.186 3.693 0 50 CHAA in-vitro COC(=O)c1ccc(NC(=O)c2ccc(C)c(C)c2)c(C)c1 13955115 WHASSARYNCYXQA-UHFFFAOYSA-N 297.354 3.651 0 50 CHAA O=C(O)/C=C/c1ccc(OCc2ccc(F)cc2)cc1 2555747 KOLALLMUHXRTGD-BJMVGYQFSA-N 272.275 3.503 0 50 CHAA CCCCc1ncc(-c2nccn2C2(C3CC3)CC2)[nH]1 1857673748 VWIFAVPVOODHLJ-UHFFFAOYSA-N 270.380 3.515 0 50 CHAA COc1ccc(CN[C@H](C)c2ccccc2)cc1OC 570992 UPMJXBLRDCBHGF-CYBMUJFWSA-N 271.360 3.555 0 50 CHAA in-vitro c1ccc(C[C@H]2CN3C(=N2)Sc2ccccc23)cc1 1857775648 QYOVGGRICFJFEJ-ZDUSSCGKSA-N 266.369 3.580 0 50 CHAA Cc1nc2cc(-c3ccc(-n4cccn4)cc3)c(F)cc2[nH]1 1875361149 RXATXUSLFLICKK-UHFFFAOYSA-N 292.317 3.863 0 50 CHAA COC(=O)Nc1ccc(N[C@H](C)CCc2ccncc2)cc1 1775998424 DDURUWANXIPZPM-CYBMUJFWSA-N 299.374 3.693 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)c1cccc(F)c1 318142 VVETYJRPGACGCD-ZDUSSCGKSA-N 271.335 3.577 0 50 CHAA COc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1 330938 HTUPABJEKHHGOC-UHFFFAOYSA-N 290.388 3.702 0 50 CHAA Cc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1 387166 SHECVJKDRCNLIC-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA CC(C)c1ccc(NC(=O)NCc2ccco2)cc1 409605 XZYXXEMRSAGGFM-UHFFFAOYSA-N 258.321 3.725 0 50 CHAA O=C(O)CCCOc1cc(Cl)c(Cl)cc1Cl 1680047 RTWCZQFXFMXXKP-UHFFFAOYSA-N 283.538 3.890 0 50 CHAA CC[C@@H](C)NCCOc1ccc(Cl)c(Cl)c1 2823890 YYLQGFRYJDWUEZ-SECBINFHSA-N 262.180 3.760 0 50 CHAA O=C(O)c1cn(Cc2ccccc2F)c2ccccc12 4412587 BOYUBGJOABBJBF-UHFFFAOYSA-N 269.275 3.527 0 50 CHAA Fc1ccc(NC(=S)Nc2ccc(F)cc2)cc1 6512465 SNQABJUAAUNSEJ-UHFFFAOYSA-N 264.300 3.774 0 50 CHAA C/C(=C\c1coc(-c2ccccc2)n1)c1cnccn1 221885888 KETSBHVTABUJFN-FMIVXFBMSA-N 263.300 3.692 0 50 CHAA OCc1ccccc1NCc1sccc1Br 133311868 CCQUMQGLUFDOLN-UHFFFAOYSA-N 298.205 3.615 0 50 CHAA CC[C@@H](c1ccc(OC)cc1)N(C)C(=O)c1ccoc1C 67676462 RAVMSKCAGSOIBU-INIZCTEOSA-N 287.359 3.820 0 50 CHAA Cc1cc(C)n(-c2cc(Cl)ccc2-c2cncnc2)n1 67714140 UITNRCVRDATIAD-UHFFFAOYSA-N 284.750 3.600 0 50 CHAA c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1 37867372 ZDSIGETWGZSWBK-UHFFFAOYSA-N 275.311 3.690 0 50 CHAA C[C@@H]1[C@@H](N2CNc3nc4ccccc4n3C2)CCC[C@H]1C 239331214 KHXBHMXDHPEFQC-IPYPFGDCSA-N 284.407 3.504 0 50 CHAA Nc1ccc(Cl)c(Br)c1OC(F)(F)F 263624727 SYEFSJPTKJAABD-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CO[C@@H]1CCN(Cc2ccc(N(C)c3ccccc3)cc2)C1 670435521 HAAUCIGMMKOGKI-LJQANCHMSA-N 296.414 3.675 0 50 CHAA C[C@H](NC(=O)NCCc1ccccc1F)C1=CCCCC1 952962233 CQIJVZOQDPDGSC-ZDUSSCGKSA-N 290.382 3.556 0 50 CHAA COc1cc(C)ccc1CNc1ncnc2ccccc12 170661412 ZOCXGQQMFQQPMX-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA Cc1nc([C@H]2CCCN2c2ccncc2Cl)cs1 189199780 JINKTINCJZQVDF-CYBMUJFWSA-N 279.796 3.841 0 50 CHAA CC1(C)CC[C@H](N2CCC(O)(c3ccccc3)CC2)C1 1857674121 RUBOOGADILSZKF-INIZCTEOSA-N 273.420 3.549 0 50 CHAA CC(C)(C)OC(=O)N1CCCCC2(CCCNCCC2)C1 110915207 ZNXFHLDLRBNALG-UHFFFAOYSA-N 296.455 3.557 0 50 CHAA FC(F)Oc1ccc(Br)c2cccnc12 147909163 XOINTQKILDHQHQ-UHFFFAOYSA-N 274.064 3.599 0 50 CHAA CC(C)(C)OC(=O)Nc1ccsc1Br 5632448 UCPJQSLSJLTVND-UHFFFAOYSA-N 278.171 3.858 0 50 CHAA CC[C@H](C)CN1CCC[C@@H](c2[nH]ncc2CC(C)C)C1 12151415 PDKBWNGWHZWMNM-LSDHHAIUSA-N 277.456 3.834 0 50 CHAA CCOC(=O)c1c(C)nc2oc(-c3ccccc3)cc2c1N 169681471 FCJHDTBTZLUFRV-UHFFFAOYSA-N 296.326 3.562 0 50 CHAA CC(C)c1ccc(-c2ccc([C@@H](O)C(=O)O)cc2)cc1 1875354247 SAORGJUMCBHTRL-MRXNPFEDSA-N 270.328 3.595 0 50 CHAA CCC(CC)N1CCN(Cc2ccc(Cl)cc2)CC1 19788351 NTLHSYMIFIKLEK-UHFFFAOYSA-N 280.843 3.646 0 50 CHAA CCC[C@@H](NC[C@H](CO)Cc1ccccc1C)C1CCC1 2325842110 OJVYBWJBRZWFAY-VQIMIIECSA-N 289.463 3.704 0 50 CHAA COc1ccccc1-c1nnc2ccc3ccccc3n12 36324 XNZWCOUHIKBPCF-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA Cc1cc2c(cc1C)-c1nnc(C(F)(F)F)n1C(C)(C)C2 104147 UXCZHLYXJLQZJH-UHFFFAOYSA-N 295.308 3.872 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1 319129 VSXOOTBBUZREIT-UHFFFAOYSA-N 278.311 3.902 0 50 CHAA CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1 466505 QCSDRLZWHQHGPU-UHFFFAOYSA-N 279.383 3.615 0 50 CHAA O=C(O)Cc1csc(-c2c(Cl)cccc2Cl)n1 2661398 VOHNVMFAUGANIH-UHFFFAOYSA-N 288.155 3.744 0 50 CHAA in-vitro Cc1ccccc1C(=O)NCCSCc1ccccc1 2986887 FGFZGQIYKMFILS-UHFFFAOYSA-N 285.412 3.658 0 50 CHAA CCN(CC)CCOCCOc1cc(C(C)C)ccc1C 3000482 NMTAPEFXWRVOCX-UHFFFAOYSA-N 293.451 3.856 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1N 4213771 SOXAGEOHPCXXIO-WWGRRREGSA-N 275.392 3.886 0 50 CHAA biogenic,world COc1cccc(NC(=O)c2cccc(OC(C)C)c2)c1 7668928 XIXIPSYRDFBZEW-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA Cc1ccc([C@@H]2CN(CCC(F)(F)F)CCO2)c(C)c1 225431921 IVGAGQFJDYONSM-AWEZNQCLSA-N 287.325 3.629 0 50 CHAA CCN(CC)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101710120 KHTYTECZYNVANU-GRDNDAEWSA-N 286.419 3.908 0 50 CHAA CCC[C@@H](NC(=O)c1oc(CC)nc1C)c1cccs1 65372605 MGXPNMIFKBMSAU-LLVKDONJSA-N 292.404 3.878 0 50 CHAA CCCC(CCC)C(=O)Nc1cnn(C(C)C)c1 121475724 AGAOOWAAJXONDK-UHFFFAOYSA-N 251.374 3.619 0 50 CHAA CCCN1CCC[C@@H]1c1nc(-c2sccc2C)no1 354070374 URELBAOCIZYQSO-LLVKDONJSA-N 277.393 3.653 0 50 CHAA CCOC(=O)[C@H]1CC2c3ccccc3C1c1ccccc12 4800722 AIEQMWJRXXBTLB-ADKAHSJRSA-N 278.351 3.847 0 50 CHAA biogenic CC[C@@H](NC)c1ccc(-c2cc(NC)nc3[nH]ccc23)cc1 72166874 VIUIQXQNEBVCNR-MRXNPFEDSA-N 294.402 3.942 0 50 CHAA COc1ccc2cc(-c3cccnc3)ccc2c1CC(=O)O 32576442 YPURZWSTTBBYSN-UHFFFAOYSA-N 293.322 3.538 0 50 CHAA Nc1ccc(Cl)cc1[C@H](O)c1ccccc1Cl 71772467 WRZHNTKVHYRWHJ-CYBMUJFWSA-N 268.143 3.657 0 50 CHAA C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nc3ccccc3o2)C1 241795512 RZTYYQXRKGPMMD-KFWWJZLASA-N 299.418 3.669 0 50 CHAA c1ccc2c(SCc3cn4cccnc4n3)ccnc2c1 340677743 RAGSUQKIFZGXKE-UHFFFAOYSA-N 292.367 3.570 0 50 CHAA CCC[B-]1(CCC)N2C=CC=CC2=Nc2cccc[n+]21 195816842 SXVXYZHUBUVJOX-UHFFFAOYSA-N 267.185 3.514 0 50 CHAA COC(=O)c1ccc(-c2ccccc2C=O)cc1Cl 97757288 GPIDMFDRGLEZRH-UHFFFAOYSA-N 274.703 3.606 0 50 CHAA Nc1cc(Br)ccc1C(F)(F)C(F)(F)F 725378406 STQBCDCOWVQMSP-UHFFFAOYSA-N 290.029 3.685 0 50 CHAA CC(C)c1nc(CN(C)Cc2cnc3ccccc3c2)co1 670468761 BQWPRPOCAGBNEP-UHFFFAOYSA-N 295.386 3.978 0 50 CHAA CCc1cnc(C)nc1N[C@H](CC)c1cccs1 952870064 RCOKXOLFMBKDOU-GFCCVEGCSA-N 261.394 3.972 0 50 CHAA CCCCCNC(=O)c1c(C)c2ccccc2n1CC 169859964 LKQQKEWESZDKND-UHFFFAOYSA-N 272.392 3.890 0 50 CHAA CC[C@@H]1c2ccccc2CCN1C(=O)c1ocnc1C1CC1 585083657 WXBOHBPFUOXVAQ-OAHLLOKOSA-N 296.370 3.702 0 50 CHAA Cc1cccnc1-c1cc(OC(F)(F)F)ccc1O 1250474395 LOSOEDDLGOSVQU-UHFFFAOYSA-N 269.222 3.661 0 50 CHAA O=C(O)/C=C/c1ccccc1Oc1ccc(F)c(F)c1 167996 FOCNEQJOYUQVSH-VMPITWQZSA-N 276.238 3.855 0 50 CHAA Cc1ccc(C(=O)Nc2ccccc2F)c(F)c1F 2851411 SCGUNLFSWCQKLX-UHFFFAOYSA-N 265.234 3.665 0 50 CHAA Clc1ccc(OCCN2CCCCCC2)cc1 4914833 HDBJCXNKFKHIPT-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA Cc1ccc([C@@H](O)c2ccc(Br)cc2)cc1 36407023 OZBSVWMYQPYYSC-CQSZACIVSA-N 277.161 3.839 0 50 CHAA in-vitro N=C1NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1 5774909 NHVBYNHFRVVWJY-UVTDQMKNSA-N 296.351 3.618 0 50 CHAA CC(=O)Nc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1 11865368 UASVHQSFRIBAJB-UHFFFAOYSA-N 293.322 3.727 0 50 CHAA CCC1CCC(NC(=O)N[C@H]2CCCC[C@@H]2C)CC1 1875342453 RZBZWAVHRZUEGN-PPWQZUPISA-N 266.429 3.833 0 50 CHAA Cc1conc1CN[C@H]1CCCc2c1[nH]c1ccccc21 1775988003 PGBRSXWHIQKPOQ-HNNXBMFYSA-N 281.359 3.632 0 50 CHAA CCCc1nccn1-c1ccc2cc(O)ccc2c1 65385801 ZUPMPCBXOFFLEQ-UHFFFAOYSA-N 252.317 3.684 0 50 CHAA CC1(C)CN(C(=O)C2CC(C3CC3)C2)c2ccccc2O1 2325758382 OGRIEKOFBBIZAW-UHFFFAOYSA-N 285.387 3.627 0 50 CHAA O=C(Nc1ccc(OC(F)F)cc1)c1cccs1 121529 OUGXBKAKYZRVDP-UHFFFAOYSA-N 269.272 3.602 0 50 CHAA Cc1ccc(CCNC(=O)Nc2ccc(C)cc2)cc1 137522 IAVAKGUMMGQENY-UHFFFAOYSA-N 268.360 3.668 0 50 CHAA CCCc1ncc([C@@H](O)c2cccc3ccccc23)n1C 237866 RMDUQNUQMHVRKQ-SFHVURJKSA-N 280.371 3.608 0 50 CHAA Cc1cccc(C(=O)NC(=S)Nc2c(C)cccc2C)c1 454104 PZZHUOQYNZFSHW-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA Cc1ccc(CC(=O)Nc2cccc(C)c2C)cc1 466761 OFXSTGHLXKGAMN-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA COc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1 470651 CHSUNINMMIQXAL-UHFFFAOYSA-N 297.314 3.789 0 50 CHAA CO[C@H](C(=O)Nc1cccc(Cl)c1C)c1ccccc1 2982261 OGAFWOVNKLGESD-HNNXBMFYSA-N 289.762 3.975 0 50 CHAA C[C@H](O)[C@H]1CC2c3ccccc3C1c1ccccc12 3127987 SWJSSFKTBMOHTA-RRMSZZPISA-N 250.341 3.665 0 50 CHAA CC(=O)O[C@]1(c2ccccc2)C[C@H](C)CN(C(C)(C)C)C1 4030682 CBBJQWWDAAESRN-KBXCAEBGSA-N 289.419 3.585 0 50 CHAA CC/C=C/CC(=O)N(Cc1ccncc1)[C@H](C)CC 55386760 DOUWWWKJFVQDCR-PSKZRQQASA-N 260.381 3.565 0 50 CHAA Cc1ccccc1Nc1nc(Cl)nc(NC(C)(C)C)n1 270575 AKUXXIAEIUDTAI-UHFFFAOYSA-N 291.786 3.787 0 50 CHAA biogenic COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1C[C@H]1C 2777205 PVMUYNYJZNOCDN-ZYHUDNBSSA-N 261.365 3.587 0 50 CHAA Cc1ccc(-c2cnn(-c3ccc(F)cc3)c2N)cc1 215851409 XISNEUPKVODBIN-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA Cc1ccc(CN2CC(Cc3ccccc3Cl)C2)o1 253429409 HBWDHYQXULPDHI-UHFFFAOYSA-N 275.779 3.916 0 50 CHAA CCCc1nnc(SCc2ccc3ncccc3c2)o1 547434755 DLRKOOLJRLGDMT-UHFFFAOYSA-N 285.372 3.863 0 50 CHAA CC(C)CCO[C@@H](C)C(=O)N1CCC[C@@]2(CC=CCC2)C1 170626802 ZSEYHYPEJYXMAF-WMZOPIPTSA-N 293.451 3.787 0 50 CHAA CCCC[C@H]1CN(Cc2ccco2)C[C@@H](C(C)C)O1 1615940925 IDGWGQYDAPQEDV-HOTGVXAUSA-N 265.397 3.695 0 50 CHAA Cc1ccc(OCCOc2ccc(Cl)cc2C=O)cc1 2824907 NJRMYAMWMRUTNO-UHFFFAOYSA-N 290.746 3.919 0 50 CHAA CCCCNCc1ccc(-c2ccc(C(=O)O)cc2)o1 16552455 AXXZORRDOSSXAR-UHFFFAOYSA-N 273.332 3.535 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2N 1857524865 SXFQJBRXNODJBV-JUKXBMAYSA-N 289.463 3.637 0 50 CHAA CC1(C)CC[C@H](N2CCC(Cc3ccc(O)nc3)CC2)C1 1857680309 KIQNUZRYDMVDPZ-INIZCTEOSA-N 288.435 3.620 0 50 CHAA CC(=O)Nc1ccc2oc(-c3ccccc3F)cc(=O)c2c1 9659947 RIFQHPFXPQCZAM-UHFFFAOYSA-N 297.285 3.558 0 50 CHAA Cc1cc(Br)c2ccc(C)c(C)c2n1 32099878 FDEFLDIBSLKLEN-UHFFFAOYSA-N 250.139 3.923 0 50 CHAA in-vitro CCc1ccc2oc(-c3ccc(C)c(N)c3)nc2c1 262404 LZQRAZOLPLCAMT-UHFFFAOYSA-N 252.317 3.948 0 50 CHAA Cc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1 277747 LYFUWPNTHDOXNY-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA O=C(Nc1ccc(F)cc1)c1cccc(Br)c1 283043 RALCKMXGUGIREZ-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCC(=O)O[C@]1(c2cccc(C)c2)C[C@H](C)N(C)C[C@@H]1C 327778 SABQXRSQNPFMEG-RLFYNMQTSA-N 289.419 3.504 0 50 CHAA CC(C)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 587182 RYOURNVSQWTSPB-UHFFFAOYSA-N 297.398 3.847 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl 858642 QRZIWWKUUNUFKU-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA CCOc1ccc(NC(=O)CCc2cccc(F)c2)cc1 4541960 YIARUABTGOZYQI-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA CCOc1ccccc1NC(=O)CCOc1cccc(C)c1 4949563 YUODXZWGBFVDMA-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA O=C(O)c1cc(Cl)ccc1OCc1ccccc1F 7603995 CRMIZRYPUJTRSG-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA Cc1cccc(N2CCN(Cc3ccccc3)CC2)c1C 55543310 XVPVYTHIRNGDTJ-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA CN(CCCC(=O)O)Cc1ccccc1-c1ccccc1 116390271 FJLMXWBUJBWKOJ-UHFFFAOYSA-N 283.371 3.650 0 50 CHAA Cc1nc([C@H](C)n2cc(-c3sccc3C)nn2)cs1 67964979 NIFZIVKGQQTHKA-VIFPVBQESA-N 290.417 3.689 0 50 CHAA Clc1ccccc1[C@@H]1CCN(Cc2cscn2)C1 215822047 KCVIUKLYQCTTDP-LLVKDONJSA-N 278.808 3.786 0 50 CHAA CCn1ccnc1[C@@H]1CCCCN1CCc1ccc(C)cc1 253430928 YLIJJKMXTWJCNY-SFHVURJKSA-N 297.446 3.981 0 50 CHAA CCN(C(=O)CCCc1ccccc1)c1nc(C)cs1 153051972 QQGULUHQANSRIN-UHFFFAOYSA-N 288.416 3.827 0 50 CHAA Cc1csc([C@H](C)Nc2ncnc3sccc23)n1 32603497 XXRPEXWBMREUBP-QMMMGPOBSA-N 276.390 3.629 0 50 CHAA CO[C@H](C)c1ccc(-c2cc(C)c(C)nc2O)cc1 426368292 KTNGJDTXIAJBFO-GFCCVEGCSA-N 257.333 3.778 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)cc1 239174007 PCNRZEGSQOPSIY-HEHGZKQESA-N 290.407 3.889 0 50 CHAA CCCCC[C@@H](C(=O)c1ccccc1)N1CCCC1 96024581 DLRWKNLMJAIFQB-INIZCTEOSA-N 259.393 3.914 0 50 CHAA in-vitro CC(C)CC(C)(C)C(=O)Nc1ncn(C2CCCCC2)n1 182720794 QPSCFOFNRZIDEE-UHFFFAOYSA-N 292.427 3.794 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1ccccc1C1CC1 299756697 DRFBGNHTBXHQHK-CYBMUJFWSA-N 256.349 3.746 0 50 CHAA CCOC(=O)c1cnc2ccccc2c1N(C)CC1CCC1 170624892 BBSWBTYZVHARAY-UHFFFAOYSA-N 298.386 3.648 0 50 CHAA C[C@@H](NC(=O)Nc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 101899802 KVGMTVUPUOMKSE-OSFYFWSMSA-N 258.365 3.633 0 50 CHAA CSc1ccccc1NC(=O)COc1ccc(F)cc1 14738013 AZPBTSYHWKZLAJ-UHFFFAOYSA-N 291.347 3.565 0 50 CHAA Cc1c(F)cccc1NC(=O)c1ccc(Br)o1 16623407 NPNNGFKHJSQIIA-UHFFFAOYSA-N 298.111 3.742 0 50 CHAA Cc1ccccc1NC(=O)Nc1nc2c(s1)CCCC2 6725704 FRZXLZQNGKOEBU-UHFFFAOYSA-N 287.388 3.974 0 50 CHAA Cc1nc(-c2nccn2[C@H]2CCCc3ccccc32)cn1C 1857718247 QDTALKFGVCKOQB-KRWDZBQOSA-N 292.386 3.518 0 50 CHAA Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl 2875540 LFMFPKKYRXFHHZ-UHFFFAOYSA-N 284.750 3.917 0 50 CHAA in-vitro CCC(=O)Nc1ccc(OCc2ccccc2)cc1 3159123 APCXBRNSOLNFMW-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA CCCN(CC1CC1)C(=S)Nc1ccc(OCC)cc1 116700 PFWFIPHXAPOXJH-UHFFFAOYSA-N 292.448 3.904 0 50 CHAA FC(F)(F)c1cc(-c2n[nH]c3ccccc23)co1 2325821545 XTYMUAPZLNROLB-UHFFFAOYSA-N 252.195 3.842 0 50 CHAA S=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1 339129 JTXKUELKOQEINN-UHFFFAOYSA-N 297.423 3.556 0 50 CHAA COc1ccc2c3c(ccc2c1)O[C@](C)(OC)CC3 393002 JLPHQVITGXKQQA-INIZCTEOSA-N 258.317 3.536 0 50 CHAA Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(C)c1 399866 QNWYLRPRBAYDCY-UHFFFAOYSA-N 274.385 3.753 0 50 CHAA C[C@@H](OC(=O)c1cc2ccccc2oc1=O)c1ccccc1 471490 AEWLTZSFJNTHSC-GFCCVEGCSA-N 294.306 3.711 0 50 CHAA COc1cccc(NC(=O)CCCOc2cccc(C)c2)c1 1773714 BBQRCTJRAWJNKQ-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA Cc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 2430442 INYLUNHOQMRDIO-UHFFFAOYSA-N 292.382 3.757 0 50 CHAA biogenic CCc1ccc(NC(=O)CSc2ccccc2)cc1 2990054 JLTMLLBJRJDJRY-UHFFFAOYSA-N 271.385 3.980 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2ccc(F)cc2)cc1 370893 PIZGBQDLLWXRBH-LBPRGKRZSA-N 271.335 3.879 0 50 CHAA COC[C@H](C)NCc1ccc(-c2cccc(F)c2C)o1 225391832 OMZDRPOIGRPMPN-NSHDSACASA-N 277.339 3.519 0 50 CHAA CCn1nccc1[C@@H]1CCCN1C(=O)Nc1ccc(C)cc1 21791784 YMXIYILCJRZREV-HNNXBMFYSA-N 298.390 3.580 0 50 CHAA CC(C)(C)SCCn1cc([C@@H]2CC=CCC2)nn1 67714716 FYESXHALEJBEOV-GFCCVEGCSA-N 265.426 3.634 0 50 CHAA CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)Nc2ccccc21 55101 DAEIGXKHWXBLJL-ACJLOTCBSA-N 280.371 3.985 0 50 CHAA COc1cc(C(C)=O)ccc1OCc1ccccc1C 4342698 BMKMAMMRCVUZGR-UHFFFAOYSA-N 270.328 3.785 0 50 CHAA CSc1ccc(-c2nccn2C[C@H]2CCCOC2)cc1 71754682 BPTZYOCOAVBIAA-CYBMUJFWSA-N 288.416 3.699 0 50 CHAA COc1cccc([C@@H]2CCCCN2Cc2cc(C)no2)c1 215772296 XWQKKFBMQIPLMB-KRWDZBQOSA-N 286.375 3.719 0 50 CHAA Cc1nc(CN2C[C@H](c3ccc(F)cc3)C[C@H]2C)oc1C 247916433 MOXMIWMXQQWZPD-IAQYHMDHSA-N 288.366 3.809 0 50 CHAA Oc1c(Cl)cc(F)c(Br)c1Cl 253496177 PRRQLVPCTWALNT-UHFFFAOYSA-N 259.889 3.601 0 50 CHAA CC[C@](C)(CCNC1CCOCC1)c1ccccc1OC 534592742 GVGRGPQYTBDCDU-GOSISDBHSA-N 291.435 3.522 0 50 CHAA COC(C)(C)C[C@H](C)NCc1ccc(C)c2ncccc12 670457677 MDZNMTXWKACERP-AWEZNQCLSA-N 286.419 3.836 0 50 CHAA Clc1cc(Br)cc(N2CCCC2)c1 65337422 ZUVZTBKZTVMAIC-UHFFFAOYSA-N 260.562 3.703 0 50 CHAA in-vitro COc1ccccc1O[C@H](C)C(=O)c1ccc(Cl)cc1 467075 LLBGVDLMQOXSBW-LLVKDONJSA-N 290.746 3.999 0 50 CHAA O=C(/C=C/c1ccccc1)NCc1ccc(Cl)cc1 216501 XIYOPZUQIZTXJD-DHZHZOJOSA-N 271.747 3.670 0 50 CHAA Cc1cccc2c(C(=O)O)cc(-c3ccccc3O)nc12 5175815 WWYPLHNZZASFOD-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA Fc1ccc(-c2cnnc(NC3CCCCCC3)n2)cc1 12715677 SOQSZDJDGSUNAJ-UHFFFAOYSA-N 286.354 3.812 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccco1)N2 169355456 ZAYPLRCYKMEKKL-KNXALSJPSA-N 271.316 3.533 0 50 CHAA biogenic O=C(c1ccc(O)cc1F)N1CCCC2(CCCCC2)C1 163493362 WEOMIMPRDVLVGU-UHFFFAOYSA-N 291.366 3.718 0 50 CHAA O=C(Nc1ccc(F)cc1)Oc1nccc2ccccc12 401975 ARBBTAHDVPBAOT-UHFFFAOYSA-N 282.274 3.985 0 50 CHAA Cn1c(CN2CC(C)(C)[C@@H]2c2ccccc2)cnc1Cl 952888078 YTZWOEOTIRHNDJ-AWEZNQCLSA-N 289.810 3.657 0 50 CHAA c1cc2oc3c(c2cc1OC[C@H]1C[N@@]1CC1CC1)CCCC3 1875378522 FJYLGKGSXLXDAK-JLTOFOAXSA-N 297.398 3.785 0 50 CHAA Cc1cccc([C@H](C)CN=c2cc[nH]c3cnccc23)c1 2325855318 SGDMGSQYVDSHHK-CQSZACIVSA-N 277.371 3.576 0 50 CHAA O[C@@H](c1ccccc1)[C@H](c1ccccc1)c1ccccn1 397400 SDKXHBTUGXKPRG-MOPGFXCFSA-N 275.351 3.947 0 50 CHAA CC[C@@H](O)c1ccc(OCc2ccccc2)c(OC)c1 447307 FJILBHFNDBLVBK-OAHLLOKOSA-N 272.344 3.718 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Sc2ccccn2)cc1 616996 PGBHEVFWEBULBQ-GFCCVEGCSA-N 272.373 3.509 0 50 CHAA CCc1ccc(CNCCc2ccc(OC)c(OC)c2)cc1 2388706 LYMFHONIVZTTIL-UHFFFAOYSA-N 299.414 3.599 0 50 CHAA biogenic Cc1cccc2c(C(=O)O)cc(-c3ccco3)nc12 2755173 AQKBIVUDNKUHNT-UHFFFAOYSA-N 253.257 3.501 0 50 CHAA C=Cc1cccc(NC(=O)c2cccc(OC)c2)c1 2880978 QJEZWFZWAFJOFA-UHFFFAOYSA-N 253.301 3.591 0 50 CHAA CSc1ccc(C(=O)c2cc(F)cc(F)c2)cc1 4255241 NUMQLSUVMOQSQB-UHFFFAOYSA-N 264.296 3.918 0 50 CHAA Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3 4258632 IFRKLHPEWFRVON-UHFFFAOYSA-N 264.328 3.699 0 50 CHAA FC(F)(Br)c1ccc(Br)cc1 66314802 ZOTJZUPHVSVCKX-UHFFFAOYSA-N 285.913 3.893 0 50 CHAA CCCCOC(=O)Sc1nc2ccccc2o1 2848864 MJTKQBGLMBYWSU-UHFFFAOYSA-N 251.307 3.857 0 50 CHAA in-vivo CCCc1nc(C)c(C(=O)O[C@@H](C)c2cnoc2C)s1 328596670 OFCJAHNNMKISCJ-VIFPVBQESA-N 294.376 3.618 0 50 CHAA Cc1cc(CN2CCCC[C@@H]2c2ccnn2C)c(C)s1 253397060 HVAXPQGKGYAFDL-MRXNPFEDSA-N 289.448 3.826 0 50 CHAA Cc1cc(C)n([C@H]2CCN(Cc3ccc(Cl)s3)C2)n1 72156240 CAKGDXXJHNIWSX-LBPRGKRZSA-N 295.839 3.662 0 50 CHAA Cc1ncsc1CCN(C)Cc1cc2ccccc2n1C 72423881 SKAFIPKIRMUQSS-UHFFFAOYSA-N 299.443 3.618 0 50 CHAA COCC[C@@H]1CCCN(Cc2[nH]c3ccccc3c2C)C1 215454726 XWQZEVAHIAWRPI-HNNXBMFYSA-N 286.419 3.725 0 50 CHAA CC(=O)N[C@H](C)c1ccc(CCCCCF)cc1 82097678 BNFCPAZUEVGLRB-GFCCVEGCSA-N 251.345 3.566 0 50 CHAA CCCc1cnc(C)nc1-c1cc(OC)ccc1F 426491354 DJFNLOXFRRKSHU-UHFFFAOYSA-N 260.312 3.552 0 50 CHAA Cc1c(-c2cccc([C@H](C)N(C)C)c2)cnn1C(F)F 96163025 FILIEDMTBFLJOO-JTQLQIEISA-N 279.334 3.876 0 50 CHAA Cc1cccnc1-c1nc(-c2ccc(O)cc2)cs1 725326521 OCIXIFGDZWQXFL-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA COc1ccc2ncc(Br)c(Cl)c2c1 41702279 JPJOZOXSMAFCSD-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA in-vitro CCOc1cccc(-c2ccc(C(=O)OC)cc2)c1 85210132 WEASFWLWSNAABW-UHFFFAOYSA-N 256.301 3.539 0 50 CHAA in-vitro Cc1ccc(C)c(OCC(=O)NC2CCCCCC2)c1 316679 NBFSOBNXELOGNI-UHFFFAOYSA-N 275.392 3.521 0 50 CHAA O=C(COc1ccc(F)cc1F)Nc1ccc(Cl)cc1 1079680 HCUXWAVIQHMTFA-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA O=C(Nc1ccccc1)OCCCc1ccccc1 2910355 OOKMUPQNYCIXMA-UHFFFAOYSA-N 255.317 3.868 0 50 CHAA Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)s1 5442877 CMPPUMAJEZUJRO-AWEZNQCLSA-N 271.385 3.864 0 50 CHAA CC[C@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 12661454 JTMQBKLVQMOPBR-DOPJRALCSA-N 291.435 3.563 0 50 CHAA biogenic O=C(O)c1csc(-c2cccc(Cl)c2Cl)n1 120787 ANTJCNIMRNBFMJ-UHFFFAOYSA-N 274.128 3.815 0 50 CHAA in-vitro O[C@@H](c1nc(-c2cnsc2)no1)C1CCCCCCC1 904133902 YLGMCZIOALFMBE-GFCCVEGCSA-N 293.392 3.587 0 50 CHAA C(=C/c1nccnc1-c1ccccc1)\c1ccns1 1875341726 FEXLIZGPLTYNDR-VOTSOKGWSA-N 265.341 3.771 0 50 CHAA C[C@@H]([C@H](C(=O)O)c1cccc(Cl)c1)C(F)(F)F 1875379539 VLXPUITZHHYUAO-RCOVLWMOSA-N 266.646 3.707 0 50 CHAA CC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21 117252 LBYLSTHLFWFOBR-UHFFFAOYSA-N 281.355 3.839 0 50 CHAA Cc1ccccc1C(=O)Oc1ccc2c(C)cc(=O)oc2c1 129490 YDEAUIBIMVHGET-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA Cc1cc(C)c(C)c(OCC(=O)N2CCc3ccccc32)c1 460940 HRALNQAPDGHZIX-UHFFFAOYSA-N 295.382 3.580 0 50 CHAA COc1ccc(-c2noc(CCc3ccccc3)n2)cc1 462726 YSXLJBBJOHXUBE-UHFFFAOYSA-N 280.327 3.530 0 50 CHAA Cc1cc(Br)c(F)cc1Br 2584611 CAJWWHAZRJAYKR-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA in-vitro Cc1ccccc1-c1cc(N)n(-c2ccccc2C)n1 2532591 ROAZZHQFDNRZDD-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA CCN(Cc1nnc(-c2ccccc2)o1)C1CCCCC1 4810618 ZVNQJIHRXXYSCG-UHFFFAOYSA-N 285.391 3.891 0 50 CHAA CCC(=O)N1N=C(c2ccc(CC)cc2)C[C@H]1c1ccco1 4852649 OVFMLGXHJGEDCD-INIZCTEOSA-N 296.370 3.930 0 50 CHAA Clc1cc(-c2cc3cnccc3c(Cl)n2)ccn1 116137165 FKXPJANSDWNORP-UHFFFAOYSA-N 276.126 3.999 0 50 CHAA Clc1cccc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101832132 XVQLXPBCFBLINW-ZQIUZPCESA-N 290.838 3.651 0 50 CHAA CN(C)Cc1ccc([C@@H]2CCCN2Cc2ccoc2)cc1 65421094 WFZHJHGULPCYFL-SFHVURJKSA-N 284.403 3.678 0 50 CHAA CC[C@H](C)NCc1ccccc1-c1cccc(O)c1 67803425 UMMXNOFGZIDTKL-ZDUSSCGKSA-N 255.361 3.947 0 50 CHAA COc1cc(Cl)c(Cl)cc1Br 36532750 IEZHVGNFWIYKRH-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA C[C@H](CN1CCCC1)CN(C)C1CC(c2ccccc2)C1 32534927 QKNKYZKIEPSIMN-IVMQYODDSA-N 286.463 3.596 0 50 CHAA COC(=O)[C@@H](CC(C)C)Oc1cc(Cl)cc(Cl)c1 310674997 JXGKCJHNAOHKTQ-GFCCVEGCSA-N 291.174 3.960 0 50 CHAA Cc1cc(F)ccc1CN(C)Cc1cc(C(C)C)on1 216221668 CWKNLKULIZYVNK-UHFFFAOYSA-N 276.355 3.878 0 50 CHAA O=C(c1ccccn1)N(c1ccccc1F)C1CCCC1 334708575 MMIWYPYAXSUICI-UHFFFAOYSA-N 284.334 3.810 0 50 CHAA C=Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2C)cc1 242338975 ZDXKOAOKFNLPBU-UHFFFAOYSA-N 291.347 3.578 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@@]2(C)CC[C@H](O)[C@H]12 257346189 UMFJXEJVAKBCPM-RVQKZODYSA-N 292.463 3.751 0 50 CHAA Cc1ccc([C@@H](O)CNCc2cc(C)c(C)cc2C)cc1 170646612 RQNPIPBFNNWOLR-IBGZPJMESA-N 283.415 3.743 0 50 CHAA CCSCCSCc1nnc(C(F)(F)F)s1 585118421 NZOATFJAGRJDMI-UHFFFAOYSA-N 288.385 3.543 0 50 CHAA Cc1ccc(N2CCC(N3CCC(F)(F)CC3)CC2)cc1 1506421225 HFSVRRCQFOLWCU-UHFFFAOYSA-N 294.389 3.695 0 50 CHAA Cc1ccccc1CC[C@H]1CCCN(Cc2[nH]cnc2C)C1 12316636 NNVMXJYTVORANY-QGZVFWFLSA-N 297.446 3.871 0 50 CHAA Fc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2)cc1 13124778 AIVYERHOQDMJPY-HOTGVXAUSA-N 294.333 3.564 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)NCc2ccccc2)cc1 13633124 QXOVYKYCNVWBCA-CQSZACIVSA-N 285.412 3.792 0 50 CHAA Cc1ccc(CC(=O)Nc2c(F)cccc2F)cc1C 13676898 SOIOSJAMAMOEHR-UHFFFAOYSA-N 275.298 3.763 0 50 CHAA Cc1ccc(N2CCN(Cc3ccc(C)s3)CC2)cc1 16662612 WCOSMTJKGKQXLI-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA Cc1ccc(SCCC(=O)NCc2ccccc2)cc1 469778 SOCDPXPUYAHSMH-UHFFFAOYSA-N 285.412 3.794 0 50 CHAA O=C(CSc1ccc(Cl)cc1)NCc1ccccc1 449985 VOLPMYSKMKFIAF-UHFFFAOYSA-N 291.803 3.749 0 50 CHAA O=C1C=C(c2ccc(Cl)cc2)OC2(CCCCC2)O1 203627 VPJUTJJSZDJHKG-UHFFFAOYSA-N 278.735 3.915 0 50 CHAA Cc1ccccc1C(=O)NCc1ccc(Cl)cc1 395818 PHDIFLCRKYPHKJ-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA O=C(Nc1cc(F)ccc1F)OCc1ccccc1F 398654 NOIIZKLGKVNXEO-UHFFFAOYSA-N 281.233 3.853 0 50 CHAA COc1ccc(Br)cc1CN1CCC[C@@H](C)C1 279336 CSEIZIUAIKPHGU-LLVKDONJSA-N 298.224 3.690 0 50 CHAA CC(C)CCC[C@@H](C)NC(=O)C(Cl)(Cl)Cl 2988928 CRLLHQHHLKHLLL-MRVPVSSYSA-N 274.619 3.688 0 50 CHAA CC1(C)[C@H](c2nc3ccccc3[nH]2)CC[C@@]1(C)C(=O)O 3613697 CBFUDFNIKRRVDP-QFYYESIMSA-N 272.348 3.557 0 50 CHAA CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2)no1 3833997 UINWPTYDEZSPOL-UHFFFAOYSA-N 277.299 3.755 0 50 CHAA c1ccc2c(c1)nc(SC1CCCCC1)c1nncn12 6701593 UXSVKOSMOYBNDI-UHFFFAOYSA-N 284.388 3.702 0 50 CHAA O=C(Nc1ccon1)Nc1ccc(Cl)cc1Cl 6731191 BTJWERBQQDRQEX-UHFFFAOYSA-N 272.091 3.625 0 50 CHAA Cc1cccc(Nc2nc(-c3cccnc3)cs2)n1 6814603 YBHSBOQOWIRXFQ-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA CCC[C@@H]1C[C@@H]1NC(=O)c1cc2ccc(C)cc2nc1C 225431248 FUHMHAHXIYVZGO-DYVFJYSZSA-N 282.387 3.770 0 50 CHAA C[C@H](c1cccc(-c2cc(O)c(F)c(F)c2)c1)N(C)C 65383357 AABVPIYNVBURSL-SNVBAGLBSA-N 277.314 3.960 0 50 CHAA CC[C@@H](C)NCc1cccnc1N(C)Cc1ccccc1 67642420 LIYHYXPWDJLJHT-OAHLLOKOSA-N 283.419 3.606 0 50 CHAA CC[C@H](C)C(=O)NC[C@@H]1[C@@H](c2ccccc2)C1(C)C 229976178 WBGIZIRNJSYUAK-NWANDNLSSA-N 259.393 3.589 0 50 CHAA CCc1nnc(S)n1-c1ccc([C@@H](C)CC)cc1 6395539 DXHIXSNZJGMEKW-JTQLQIEISA-N 261.394 3.632 0 50 CHAA CC[C@@H]1CCCCN1C(=S)NCc1ccc(Cl)cc1 6953758 GMMQZRBQAHDEQR-CQSZACIVSA-N 296.867 3.979 0 50 CHAA Cc1ccnc2nc(SCc3cccc(Cl)n3)[nH]c12 242302401 YSHPMTJXLSAYNC-UHFFFAOYSA-N 290.779 3.607 0 50 CHAA CN(C(=O)Nc1ccc(F)c(F)c1)c1ccccc1 243183862 JXTJDNYOFRQOGS-UHFFFAOYSA-N 262.259 3.633 0 50 CHAA CCCC1(CCC)C(=O)N(C)C(=O)[C@]1(C)c1ccccc1 71771493 ORGJVCLJZDLCOA-KRWDZBQOSA-N 287.403 3.530 0 50 CHAA CCO[C@@H](C)c1ccc(-c2nc(C)cc(NC)n2)cc1 97370381 MGSVALTWZGRHRU-LBPRGKRZSA-N 271.364 3.591 0 50 CHAA CO[C@@H]1[C@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12 247986956 ZKULZUFLJQGWTA-MJRVHVRYSA-N 252.357 3.724 0 50 CHAA CC1(C)CC(=O)c2sc(=Nc3ccccc3)oc2C1 256010708 XFSSJIQCIPSBHJ-UHFFFAOYSA-N 273.357 3.729 0 50 CHAA COc1ccc(CN(C)C(=O)[C@H]2CC2(C)C)c2ccccc12 824645529 JPSAEBFIGBTAGE-MRXNPFEDSA-N 297.398 3.853 0 50 CHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)CCCC3)cc1 649425342 NIVXIWRIQOXBCX-UHFFFAOYSA-N 286.396 3.636 0 50 CHAA CCOc1ccc(/C=C/C(=O)Nc2ccccc2OC)cc1 302345 IJHAZTDPVQBHII-JLHYYAGUSA-N 297.354 3.746 0 50 CHAA O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1 12476581 HKYYHOAMSWLMTA-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1 13805807 VSGPGYWZVPDDSK-UHFFFAOYSA-N 294.398 3.948 0 50 CHAA in-vitro Cc1ccc(OCC(=O)Nc2c(F)cccc2F)cc1C 14401434 JVSVZKAGBZQSBH-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1=O 145903554 OOUVAHYYJVOIIB-CJNGLKHVSA-N 299.757 3.785 0 50 CHAA in-vitro COc1cccc(Cn2cc(C=O)c3ccccc32)c1 2558365 LUHVNBQTVLWMTH-UHFFFAOYSA-N 265.312 3.511 0 50 CHAA in-vitro CCCCNc1nc(C(F)(F)F)nc2ccccc12 11990425 XRUIZKCYEYUKKC-UHFFFAOYSA-N 269.270 3.861 0 50 CHAA COc1cc(F)cc(NC(=O)Nc2cccc(F)c2)c1 162450552 ISFBUZJDNYOUHM-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA c1cc2cc(NCc3cnc(C4CC4)nc3)ccc2o1 864094386 SWIUDPGWAJZZCK-UHFFFAOYSA-N 265.316 3.712 0 50 CHAA C=CC(=O)N[C@@H]1C=C(c2ccc(Cl)cc2)CCC1 1875375997 LJOGEIUQRLXGBN-AWEZNQCLSA-N 261.752 3.578 0 50 CHAA O=C(O)CSCc1c(Cl)ccc(Cl)c1Cl 1857796610 DOLZACXRMLGXIS-UHFFFAOYSA-N 285.579 3.965 0 50 CHAA O=C(c1ccc(Cl)cc1)c1coc2ccccc2c1=O 187390 HSZXHYXYULXSGF-UHFFFAOYSA-N 284.698 3.677 0 50 CHAA Cc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(C)c1 238167 LDTXHSXRDQSUGN-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA COc1ccc(CC(=O)Nc2cc(Cl)ccc2C)cc1 298904 COVYYBVUZUZNJC-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA Cc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@H](c1ccco1)N2 377055 NTSCNXBLLONPBI-CVEARBPZSA-N 296.370 3.808 0 50 CHAA C[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1 396499 DRHPHAUNKNPCHN-JTQLQIEISA-N 252.745 3.604 0 50 CHAA CCCC(=O)Nc1ccc(N2CCCC[C@H]2C)cc1 4865980 KXUHPPYHICYAPF-CYBMUJFWSA-N 260.381 3.804 0 50 CHAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C)c(C)c1 6741283 JCDXEUFEJNVAFJ-LBPRGKRZSA-N 286.375 3.653 0 50 CHAA Fc1ccc(-c2ccc(CNC3CC3)o2)cc1Cl 7539873 URBTXDMSQVBHOK-UHFFFAOYSA-N 265.715 3.991 0 50 CHAA Cc1cc(OCCN2C[C@H](C)O[C@@H](C)C2)ccc1C(C)C 20168014 XHPDEPFVXOATIQ-HOTGVXAUSA-N 291.435 3.606 0 50 CHAA O=Cc1ccc(OCc2ccccc2)cc1Br 38328972 OJKXIQYCTKIKPG-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA COc1ccc(OCCCN2CCc3ccccc3C2)cc1 2839688 YZRYIQCLUIGODX-UHFFFAOYSA-N 297.398 3.522 0 50 CHAA Cc1csc(N(C)Cc2cc(-c3ccccc3)no2)n1 77321919 SVLHYYNCHDTPIM-UHFFFAOYSA-N 285.372 3.743 0 50 CHAA CCOC(=O)C(C)(C)c1csc([C@H](C)SCC)n1 241173104 KGBWKWBEURVQTR-VIFPVBQESA-N 287.450 3.798 0 50 CHAA CCOC(=O)c1cc2cc(C)c3ccc(Cl)nc3n2c1 45067904 LLVZLQWQAOSFLX-UHFFFAOYSA-N 288.734 3.626 0 50 CHAA Cc1cccc(NC(=O)NCC[C@H]2C[C@H]3C=C[C@H]2C3)c1 225389642 BSLVLCYJNAKVMD-KKUMJFAQSA-N 270.376 3.719 0 50 CHAA CC(C)c1nccn1Cc1cnc(Cl)cc1Cl 159775829 ZLMDSVPXEJOWCZ-UHFFFAOYSA-N 270.163 3.757 0 50 CHAA Cc1ccc(C)c2c1CC[C@]13CC=CC[C@]21COC3 45028087 JKFOXPBVTPANDP-ROUUACIJSA-N 254.373 3.854 0 50 CHAA CC(C)(C)OC(=O)N1CCCc2nn(-c3ccccc3)cc21 382675569 OSXGZSLQHVTFMD-UHFFFAOYSA-N 299.374 3.560 0 50 CHAA FC(F)c1nnc(N2CCCC[C@H]2CC2CCC2)o1 585099610 YLCIPWBLGUSLGM-JTQLQIEISA-N 271.311 3.556 0 50 CHAA COc1ccc(Oc2nc(Br)cs2)cc1 38537159 QFHHBXSQYIPVTF-UHFFFAOYSA-N 286.150 3.707 0 50 CHAA in-vitro Cc1ccc(N2CCC(N[C@H]3C=CCCC3)CC2)cc1 1506424613 MBPYZPQJWKAXGP-INIZCTEOSA-N 270.420 3.662 0 50 CHAA CC[C@@H](c1ccccn1)N(C)Cc1ccc(Cl)o1 1506410817 XSYUOYTZQGJLCV-ZDUSSCGKSA-N 264.756 3.911 0 50 CHAA CN(C)c1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1 332863 TYLGZGYZEPJWRF-VBKFSLOCSA-N 298.386 3.629 0 50 CHAA CCc1noc(NC(=O)c2cc3ccccc3o2)c1C 1529168631 IZCBTMYFGXFOGF-UHFFFAOYSA-N 270.288 3.544 0 50 CHAA C[C@@H](NC(=O)/C=C/c1cccs1)c1ccccc1 442345 JGDSXRANTYGUBA-BZYZDCJZSA-N 257.358 3.639 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)C1CCCCCC1)C2 1704299745 RUKBWNLLJWJLAU-AEFFLSMTSA-N 293.451 3.765 0 50 CHAA CCSc1cc(C(F)(F)F)ccc1C(=O)O 390107546 UPAYHHFIEBNEDR-UHFFFAOYSA-N 250.241 3.516 0 50 CHAA FC(F)(F)c1ccccc1-c1noc([C@@H]2CCCO2)n1 334599104 GYPZRIXZEAQWDA-JTQLQIEISA-N 284.237 3.607 0 50 CHAA CC(C)n1nccc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1 348667127 WQWMJOLEHIGWGA-GJZGRUSLSA-N 283.375 3.596 0 50 CHAA C[C@]12CC=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 255272865 VFORKMIYKGJSEC-MBOQCRCKSA-N 288.431 3.879 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@H]2CCC[C@H]21)c1cccc(F)c1 2325874922 BGTRHRIEGUCNQW-ZGMNHVEMSA-N 276.351 3.909 0 50 CHAA O=C(O)c1ccccc1C(=O)Nc1ccc2ccccc2c1 240451 HRQGBQARRPKYPR-UHFFFAOYSA-N 291.306 3.790 0 50 CHAA Cc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C 364695 CKNRGDXBFAAGKM-CQSZACIVSA-N 269.344 3.709 0 50 CHAA CCOC(=O)c1cc2cc3cc(C)ccc3nc2s1 375419 BRJFZMVHBWGLKT-UHFFFAOYSA-N 271.341 3.935 0 50 CHAA NC(=O)N[C@H](c1ccc(Cl)cc1)c1ccccc1Cl 438282 GICGNVGABFUVBH-CYBMUJFWSA-N 295.169 3.751 0 50 CHAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc2ccccc2o1 471187 WMRZPUKWVJNRGL-UHFFFAOYSA-N 295.382 3.987 0 50 CHAA Cc1ccc(CNC(=S)Nc2ccc(N(C)C)cc2)cc1 611253 KJJWNFUXXGZOST-UHFFFAOYSA-N 299.443 3.548 0 50 CHAA CSc1ccccc1C(=O)Nc1ccc(F)cc1 2873627 DIJKMJXHLCZBBT-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA Cc1ccc(C(C)C)cc1OCCOCCN1CCCC1 3003761 PIUWHSYGOKWZOL-UHFFFAOYSA-N 291.435 3.610 0 50 CHAA CC(=O)O[C@H]1CCCCc2ccc(cc2)CCCCC1=O 4530628 QFEGGERSLKWXCJ-SFHVURJKSA-N 288.387 3.627 0 50 CHAA COc1cc(CN[C@@H](C)CCc2ccccc2)cc(OC)c1 4989283 ASZCXAYHOHWMGK-HNNXBMFYSA-N 299.414 3.815 0 50 CHAA COc1cccc(-c2noc(CCCc3ccccc3)n2)c1 7781425 OGLXUECDEGUTFF-UHFFFAOYSA-N 294.354 3.921 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)COc1ccccc1F 8129733 QGNRYYUHFMHFCI-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA CC(C)Oc1ccc(C(=O)N2CCc3ccccc3C2)cc1 8570312 CCIOMQSFUJAPQQ-UHFFFAOYSA-N 295.382 3.672 0 50 CHAA C[C@@H]1CCCN([C@H](C)c2nnc(-c3cccs3)o2)C1 225256538 XXQWTMSXVMQLIY-GHMZBOCLSA-N 277.393 3.591 0 50 CHAA COC(=O)C1(C)[C@]2(C)c3cccc4cccc(c34)[C@@]12C 100809522 LZCPNBGUKPUDNP-IAGOWNOFSA-N 266.340 3.562 0 50 CHAA O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1 2330030 RDFQSSDFTVUAKJ-UHFFFAOYSA-N 293.234 3.902 0 50 CHAA CN(C/C=C/c1ccccc1)Cc1ccc(Cl)nc1 65406273 ZSEFIRPMBQXKCA-VMPITWQZSA-N 272.779 3.880 0 50 CHAA O=c1c2c(Cl)cccc2[nH]c(=S)n1-c1ccccc1 8729938 ZOCQAFKZTOMPCA-UHFFFAOYSA-N 288.759 3.702 0 50 CHAA CCOC(=O)c1cc(C(F)(F)F)nc2ccc(F)cc12 66322695 YPINHBHCKXGABK-UHFFFAOYSA-N 287.212 3.569 0 50 CHAA O=C(CCCCc1ccccc1)Nc1cnc2n1CCCC2 67869013 WWNJOFNMKBLQOT-UHFFFAOYSA-N 297.402 3.571 0 50 CHAA CCn1c(-c2ccccc2)c(-c2ccccc2)[nH]c1=O 39263733 VTNVMCYSUIHCAE-UHFFFAOYSA-N 264.328 3.530 0 50 CHAA CN(Cc1cccc(OC(F)(F)F)c1)Cc1ccccn1 128073003 VAIHHJUTVMVWJV-UHFFFAOYSA-N 296.292 3.612 0 50 CHAA Nc1c(-c2ccc(F)cc2)cnn1-c1ccc(Cl)cc1 215852209 KVLWWWVLKAPADS-UHFFFAOYSA-N 287.725 3.914 0 50 CHAA COC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCC[C@@H]1O 43762371 GKSJLDZFAFLHLL-YOEHRIQHSA-N 278.392 3.527 0 50 CHAA Cc1nc(C)c(-c2ccc([C@@H](C)N3CCCC3)cc2)[nH]1 426667745 ZNEHTJYRYKWOPZ-CYBMUJFWSA-N 269.392 3.850 0 50 CHAA CC(C)[C@H]1CCC(CN(C)C)=C(Br)C1 43199216 PPCIXCMMVWOYEH-JTQLQIEISA-N 260.219 3.653 0 50 CHAA CC(=O)N[C@@H](C)c1ccc(CCCCCF)cc1 82097677 BNFCPAZUEVGLRB-LBPRGKRZSA-N 251.345 3.566 0 50 CHAA COC(=O)c1ccc(-c2ccc(Cl)cc2)cc1F 97757278 WWXFIJZCEVHFLV-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA COC(=O)c1cc(-c2ccc(F)cc2C)ccc1F 97757095 LORHOZWMRCTPET-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA Nc1ccc(OC(F)(F)F)c(Br)c1Cl 263625057 WJBQBXXKJZUCCK-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CC[C@@H]1CCCN(C(=O)c2ccc(C(C)C)nc2O)CC1 933050269 MSJOMBWEZXQKMU-CYBMUJFWSA-N 290.407 3.563 0 50 CHAA C[C@H]1CCCC[C@@H]1CNc1ccc(C(=O)N(C)C)cc1 170619359 KWMICYCAUFDXQZ-DZGCQCFKSA-N 274.408 3.627 0 50 CHAA CCc1nnc(-c2cccc(NCc3ccc(O)cc3)c2)o1 170604372 WZBBODGZMDYEKJ-UHFFFAOYSA-N 295.342 3.617 0 50 CHAA O=C1Cc2cc(-c3cc(F)cc4cccnc34)ccc2N1 1206215917 QRGUDYYZKDLAOH-UHFFFAOYSA-N 278.286 3.536 0 50 CHAA CC(C)[C@H](NC(=O)c1ccc(F)cc1)c1ccccc1 619862 KOLQVCZHFNHUEM-INIZCTEOSA-N 271.335 3.953 0 50 CHAA CC(C)(C)CC(=O)Nc1nc(C(C)(C)C)cs1 12381435 IHOYBYWJVRQHFG-UHFFFAOYSA-N 254.399 3.815 0 50 CHAA Cc1nc2nc(-c3cccs3)[nH]c2cc1Br 18152766 LPFGZNSJMDJLDD-UHFFFAOYSA-N 294.177 3.757 0 50 CHAA Cc1nc(CCN2CCC[C@@H]2c2ccccc2)cs1 163336453 VPCLOOZDQXEGNV-MRXNPFEDSA-N 272.417 3.831 0 50 CHAA Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)O 163971106 SDGAVBTXZGZKGJ-UHFFFAOYSA-N 286.205 3.852 0 50 CHAA COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 442751 SQJDQWPXXNPGPA-UHFFFAOYSA-N 277.323 3.997 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)s1 114330688 BOVWWZSFTTXBDQ-SECBINFHSA-N 297.376 3.518 0 50 CHAA CC[C@@]1(C)CCN(Cc2ccc3oc(C(=O)O)cc3c2)C1 399313833 UPWDFUCPSKPGGU-KRWDZBQOSA-N 287.359 3.753 0 50 CHAA C[C@@]1(Cc2noc(C3CCC(F)(F)CC3)n2)CC1(F)F 1875267551 UQYNWEWKCPSZGK-LLVKDONJSA-N 292.276 3.950 0 50 CHAA Oc1ccc(-c2ccc3c(n2)CCC=C3Cl)cc1 1875341631 AGBKEXZOIGECPU-UHFFFAOYSA-N 257.720 3.980 0 50 CHAA CN(C)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 4358727 ZPSSJDGHODALMP-UHFFFAOYSA-N 298.430 3.908 0 50 CHAA CCN(CC)c1ccc(C(=O)NCCc2ccccc2)cc1 60757 SKJLYVALEZRBGL-UHFFFAOYSA-N 296.414 3.505 0 50 CHAA C[C@H]1C[C@@H](C)CN(C2CCN(Cc3ccccc3)CC2)C1 280033 ZMHMHLQVGOVBPL-CALCHBBNSA-N 286.463 3.629 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C)cc1 369249 CDBIAKDFBMVUAC-MRXNPFEDSA-N 269.344 3.791 0 50 CHAA Cc1cc(=O)oc2cc3oc4c(c3cc12)CCCC4 386239 GSCQGWISTGMGFM-UHFFFAOYSA-N 254.285 3.726 0 50 CHAA biogenic C[C@H]1C[C@H](C)CN(C(=O)c2cccc3ccccc23)C1 476439 JGEUKUBSEKMOPV-KBPBESRZSA-N 267.372 3.958 0 50 CHAA CCN1C(=O)CC(c2ccccc2)=Nc2ccc(OC)cc21 1513451 AMXXJFVNOCFMHB-UHFFFAOYSA-N 294.354 3.573 0 50 CHAA C[C@H](c1ccc(-c2nccc3ncccc23)cc1)N(C)C 2356137254 UYPLYEQEDAANQO-CYBMUJFWSA-N 277.371 3.919 0 50 CHAA Cc1cc(C)c(O)c(NC(=O)COc2cccc(C)c2C)c1 2829173 NBCOTFOWEHCKNT-UHFFFAOYSA-N 299.370 3.643 0 50 CHAA CCCCS(=O)(=O)Nc1ccccc1-c1ccccc1 6706419 JMPYQKFTHSQHLG-UHFFFAOYSA-N 289.400 3.895 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccc(C)c(C)c2)c1 6715512 XKIBZVYOGGIWHH-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA C[C@@H]1CCC[C@H](CC(=O)N[C@@H]2CCCC23CCOCC3)C1 225715671 SGRHWWJAESTBIN-OWCLPIDISA-N 293.451 3.668 0 50 CHAA COC(=O)c1ccc2oc(-c3ccc(OC)cc3)cc2c1 114959458 POBFLMBYRWQZFU-UHFFFAOYSA-N 282.295 3.895 0 50 CHAA Cc1cc2c(cc1O)NC(=O)C[C@H]2c1cccc2[nH]ccc12 67983510 BAUSJDQLFGOYHU-ZDUSSCGKSA-N 292.338 3.656 0 50 CHAA CC[C@@]1(C)CCCN(C(=O)c2cc(C(C)C)on2)CC1 253393749 LGDOEDRNTBPRGR-INIZCTEOSA-N 278.396 3.840 0 50 CHAA C[C@H]1C[C@@H]1CC(=O)N(Cc1ccccc1)c1ccncc1 362026293 RLENUKIMIBGANO-GOEBONIOSA-N 280.371 3.661 0 50 CHAA Cc1ccc(NC(=O)Cc2cccc(Cl)c2)c(C)c1O 177797197 OXORWMPCIDYHQL-UHFFFAOYSA-N 289.762 3.844 0 50 CHAA C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CNC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C 261361509 BYNFXCWZFITGRK-STAFUDLVSA-N 261.453 3.940 0 50 CHAA C[C@H]1CN1P(=O)(Oc1ccccc1)Oc1ccccc1 599811617 AYLQICSBGVRCOK-KNVGNIICSA-N 289.271 3.957 0 50 CHAA Cc1ccccc1[C@H](N[C@@H](C)[C@@H](C)c1ccccc1)C(=O)O 408521858 VBIQCCDTRMEGBS-VKJFTORMSA-N 297.398 3.903 0 50 CHAA CCN(CC)Cc1ccc(-c2nc(C(C)(C)C)no2)cc1 567636944 BVSSHKMMEMKRBD-UHFFFAOYSA-N 287.407 3.876 0 50 CHAA c1cncc([C@@H](c2c[nH]c3ccccc23)N2CCCC2)c1 1775970451 BRCUXDIXLDZNAK-SFHVURJKSA-N 277.371 3.748 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCC[C@H](C)C2)ccc1Cl 13329811 JRTHKRXNYCJFRD-WCQYABFASA-N 295.810 3.674 0 50 CHAA CCCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1 13465819 DMKBESUPDSQJRJ-UXBLZVDNSA-N 286.400 3.528 0 50 CHAA O=C(NCCCc1ccc(F)cc1)c1ccccc1Cl 13668339 DXOKPAIBJJPEAY-UHFFFAOYSA-N 291.753 3.842 0 50 CHAA COc1ccc(NC(=O)c2cccs2)c2cccnc12 15840609 HETRXHWQUUZIQV-UHFFFAOYSA-N 284.340 3.557 0 50 CHAA O[C@H](CNCc1ccc(-c2ccccc2)o1)c1ccccc1 19872324 PIDCUNKRRFRBPG-GOSISDBHSA-N 293.366 3.770 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1OC 276470 BLFSJZBOAQWCBE-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA COCc1ccc2ccccc2c1Br 2522859 ORYVAZPUJFACFR-UHFFFAOYSA-N 251.123 3.749 0 50 CHAA in-vitro Cc1cc(C)c2c(CC(=O)N3CCCCCC3)coc2c1 2883683 VFFMMIGNYVMBFT-UHFFFAOYSA-N 285.387 3.995 0 50 CHAA C(=C/c1cnccn1)\c1cccc(-c2ccccn2)c1 2325855355 UEAFUQIRWCBWEY-BQYQJAHWSA-N 259.312 3.709 0 50 CHAA c1cnc2c(-c3cnc(C4CCOCC4)o3)cccc2c1 904784038 SBRVMEIRDSASQX-UHFFFAOYSA-N 280.327 3.784 0 50 CHAA COc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1 138405 YPQMKLLCBDEOKG-UHFFFAOYSA-N 282.295 3.902 0 50 CHAA CSc1nc(-c2ccccc2)[nH]c(=S)c1C(C)=O 214381 JLRXHPHSVRNKKI-UHFFFAOYSA-N 276.386 3.731 0 50 CHAA aggregator CCOc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1 307553 WYTWOWKAYNGYPI-UHFFFAOYSA-N 281.311 3.597 0 50 CHAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccccn1 397337 HDNCUMQSQBWSOT-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA CCN(CC)C(=O)C[C@@H](c1ccccc1)c1ccco1 552336 CSDKRFMEFOJJRL-HNNXBMFYSA-N 271.360 3.670 0 50 CHAA Cc1ccccc1O[C@H](C)c1nc(-c2ccccn2)no1 1065992 WSFXULUDEAIMTD-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA Cc1ccc(C)c(NC(=O)CCOc2ccccc2)c1 2596073 JKLWGHBYYZEWPL-UHFFFAOYSA-N 269.344 3.711 0 50 CHAA c1ccc(N2CC[C@@H](N3CCCc4ccccc4C3)C2)cc1 2356170299 AUDPREPAIQQCIJ-HXUWFJFHSA-N 292.426 3.714 0 50 CHAA Cc1ccccc1-n1cc(C=O)c(-c2ccccc2)n1 4206722 ABWUJXAWKJLTBS-UHFFFAOYSA-N 262.312 3.660 0 50 CHAA CC(=O)Nc1ccc(NC(=O)/C(C)=C/c2ccccc2)cc1 4956406 OBYJTAPKUODBEZ-OUKQBFOZSA-N 294.354 3.687 0 50 CHAA COc1ccc(C(=O)c2oc3cc(N)ccc3c2C)cc1 6645695 MGMNQIVZKKLOOZ-UHFFFAOYSA-N 281.311 3.563 0 50 CHAA biogenic C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O 100031739 WKRLQDKEXYKHJB-HFTRVMKXSA-N 268.356 3.738 0 50 CHAA world Cc1ccccc1C(=O)Nc1ccc(NC(=O)C2CC2)cc1 10925185 NKLXQPBXTYVTNR-UHFFFAOYSA-N 294.354 3.596 0 50 CHAA Cc1cc(C)c(CN(C)[C@H](C)c2ccco2)c(C)c1CO 55227288 FVWJLBHNHTURRQ-OAHLLOKOSA-N 287.403 3.890 0 50 CHAA c1ccc2c(-c3ncc(-c4ncc[nH]4)cn3)cccc2c1 67713055 QAUZRSKKQXVDLO-UHFFFAOYSA-N 272.311 3.687 0 50 CHAA O=C(Nc1cc2c(s1)CCCC2)c1ccccc1 2680222 YIITUAGSKFHPMG-UHFFFAOYSA-N 257.358 3.879 0 50 CHAA COc1ccc(NC(=S)N2c3ccccc3C[C@H]2C)cc1 6957420 GQGAXRIORUYGMD-GFCCVEGCSA-N 298.411 3.843 0 50 CHAA Cc1ncoc1C(=O)NC(C)(C)CC1CCCCCC1 333339440 ONNULIRPRUVSPH-UHFFFAOYSA-N 278.396 3.852 0 50 CHAA CCc1nccc(CN2CCC[C@H](c3ccccc3)CC2)n1 216389333 HDXRHIBMXGZNRA-KRWDZBQOSA-N 295.430 3.809 0 50 CHAA CC(C)Oc1ccccc1-c1cc(C2CC2)ncn1 426548497 KIGGJMXIHYTOSD-UHFFFAOYSA-N 254.333 3.808 0 50 CHAA Cc1cc(C)c2c(Cc3nc([C@@H]4CCOC4)no3)coc2c1 96148602 YOIGCXKAYZPAOE-GFCCVEGCSA-N 298.342 3.527 0 50 CHAA C[C@@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 253596745 VMYTXBKVYDESSJ-WZDWFBNESA-N 288.431 3.879 0 50 CHAA C[C@H](NC1CCN(Cc2ccco2)CC1)C1=CCCCC1 820723356 IOQCSPODDWIVPF-HNNXBMFYSA-N 288.435 3.723 0 50 CHAA Brc1cnc(SC2CCCCC2)nc1 65337510 LWKBPXULGUZFPU-UHFFFAOYSA-N 273.199 3.664 0 50 CHAA in-vitro Cc1cc(C(=O)Nc2ccccc2OCC2CC2)co1 187250872 RRFWLPRFOZHRIY-UHFFFAOYSA-N 271.316 3.629 0 50 CHAA CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCC[C@H](C)C1 1676294403 CITPUNHKNAXRMJ-XGUBFFRZSA-N 266.429 3.833 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccccc1Cl 240704 FKLXMLNUDVRAJG-ZHACJKMWSA-N 257.720 3.992 0 50 CHAA CCc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1 474861 BQQXTKWLKWFKSV-ZHACJKMWSA-N 255.317 3.802 0 50 CHAA c1ccc(Oc2cccc(CSc3ncn[nH]3)c2)cc1 18153347 MKGDIGATEXJHML-UHFFFAOYSA-N 283.356 3.889 0 50 CHAA O=C(/N=c1\[nH]c2ccccc2s1)c1ccccc1Cl 2779503 KRXNBZMOCGTCFA-UHFFFAOYSA-N 288.759 3.624 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2ccccc2C)c1 3958902 SBTQYNNIZJVMDH-UHFFFAOYSA-N 268.316 3.842 0 50 CHAA Cc1ccccc1CC1CN(c2ncc3ccccc3n2)C1 1261762122 HCLXOVDYUNHUNJ-UHFFFAOYSA-N 289.382 3.617 0 50 CHAA COC(=O)C=Cc1ccc(C(F)(F)F)cc1Cl 1857777815 DEBTZZCLGLZGAA-UHFFFAOYSA-N 264.630 3.545 0 50 CHAA COc1ccc(C2CC2)c(CNc2cccnc2)c1 1875301611 QDQQHUQGKPCFBL-UHFFFAOYSA-N 254.333 3.580 0 50 CHAA Cc1occc1-c1nnc(S[C@@H](C)C[C@@H]2CCOC2)o1 1775990908 IAOPRGAAKDAIKX-ONGXEEELSA-N 294.376 3.545 0 50 CHAA Fc1cc(Cl)cc(NC(=S)NCc2ccccc2)c1 763125903 UKRKIHRSHFKMFG-UHFFFAOYSA-N 294.782 3.966 0 50 CHAA CC(C)CCNC(=O)C(c1ccccc1)c1ccccc1 483244 ZKYRMJFQDHQNSV-UHFFFAOYSA-N 281.399 3.981 0 50 CHAA CCOC(=O)[C@H]1CCCCN1Cc1cccc2ccccc12 237950 ZAHBOYXTZKYJPO-GOSISDBHSA-N 297.398 3.757 0 50 CHAA Fc1cccc(Cl)c1Cn1cnc2ccccc21 352865 DTHAMZDZFWFUSV-UHFFFAOYSA-N 260.699 3.877 0 50 CHAA O=C(c1ccccc1)[C@H]1CC[C@@H]1C(=O)c1ccccc1 391299 YDNZHMYBVQPPRI-HOTGVXAUSA-N 264.324 3.778 0 50 CHAA O=C([C@@H]1CCCO1)N1c2ccccc2Sc2ccccc21 495641 PGELGJFBRDXBOF-AWEZNQCLSA-N 297.379 3.995 0 50 CHAA Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1 509300 GWFSQOJRMUIOBX-UHFFFAOYSA-N 265.360 3.963 0 50 CHAA Clc1ccc(-c2ccc(CNC[C@@H]3CCCO3)o2)cc1 2435245 LGJAXSGTPKDJHN-AWEZNQCLSA-N 291.778 3.869 0 50 CHAA COc1ccc(OCCCN(C)Cc2ccccc2)cc1 2822891 DEBIVFJWACAHII-UHFFFAOYSA-N 285.387 3.596 0 50 CHAA COc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1 3888073 SANRRHHXBTYEIV-UHFFFAOYSA-N 271.404 3.754 0 50 CHAA Cc1ccn2c(C(=O)c3cc4ccccc4o3)cnc2c1 4248586 ROGWAJXHXGNNMG-UHFFFAOYSA-N 276.295 3.620 0 50 CHAA COc1c(Cl)cc(Cl)cc1CNCc1ccncc1 4413631 ZGWBTHMWNKPHFB-UHFFFAOYSA-N 297.185 3.687 0 50 CHAA CC[C@@H](NC(=O)Nc1ccccc1OC)c1ccccc1 6725891 QFMNZWGLAXHIOW-CQSZACIVSA-N 284.359 3.968 0 50 CHAA CCOc1ccccc1CNc1ccc2c[nH]nc2c1 23282519 HCUVTCFPHBACPU-UHFFFAOYSA-N 267.332 3.574 0 50 CHAA CC(C)CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1 62851333 AMCVIAGOXZQKTC-UHFFFAOYSA-N 299.411 3.525 0 50 CHAA Cc1ccccc1C(=O)NCc1ccc(OC(C)C)cc1 20461734 FGSUCSAZUJHPNU-UHFFFAOYSA-N 283.371 3.712 0 50 CHAA Cc1cc(F)cc(Br)c1Br 63339590 UVWQDDHNMVVFOR-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA Cc1ccc(CN(C)C(=O)c2sc(C(C)C)nc2C)o1 67769676 AVDSFTDNARXQCK-UHFFFAOYSA-N 292.404 3.749 0 50 CHAA CC[C@H](c1cccnc1)N(C)Cc1ccc(NC(C)=O)cc1 65396669 HZRSQBHUXDZOTM-GOSISDBHSA-N 297.402 3.623 0 50 CHAA O=C(O)[C@H](Oc1ccccc1-n1cccc1)c1ccccc1 4054042 GJFBVGMHULTJQG-QGZVFWFLSA-N 293.322 3.682 0 50 CHAA CC(C)(C)OC(=O)N1CCC(Nc2cccc(F)c2)CC1 36878873 ZJWJLMVMSWQJEG-UHFFFAOYSA-N 294.370 3.637 0 50 CHAA COc1ccc2c(c1)CCC[C@H]2Nc1nnc(C2CCC2)o1 95374722 STVGJZHPDSVTGI-OAHLLOKOSA-N 299.374 3.835 0 50 CHAA CCn1ccnc1CN(Cc1ccc2[nH]ccc2c1)C1CC1 252486626 HMVHGNRTZYUDHI-UHFFFAOYSA-N 294.402 3.549 0 50 CHAA O=Cc1cc(Br)c(-c2ccccc2)s1 1083801488 XGCMSXOQSQCFHH-UHFFFAOYSA-N 267.147 3.990 0 50 CHAA CCc1nc2ccccc2n1Cc1ccccc1F 352868 WKKFATABUAWPGA-UHFFFAOYSA-N 254.308 3.786 0 50 CHAA O=C(/C=C/c1ccccc1Cl)N1CCCCCC1 64152 RYGVHMVIIYCXAI-MDZDMXLPSA-N 263.768 3.756 0 50 CHAA C[C@@H](CCN(C)c1ccnc2ccccc12)N1CCCC1 1506395745 MDWPUEQQDKJKSW-HNNXBMFYSA-N 283.419 3.545 0 50 CHAA N[C@H](c1cccc(Cl)c1)c1cccc(OC(F)F)c1 127560973 QXLRJTWVPVDTLD-CYBMUJFWSA-N 283.705 3.990 0 50 CHAA Cc1cc(Br)c2nccc(Cl)c2c1 35731082 XZLLMICSEAATSX-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro CC1CCC(NC(=O)c2ccc(F)cc2Cl)CC1 6726106 XNRKCXJWKJRJHM-UHFFFAOYSA-N 269.747 3.788 0 50 CHAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F 5068384 IQMWDWBPBPTWDI-UHFFFAOYSA-N 291.341 3.663 0 50 CHAA Cc1cccc(NC(=O)COc2ccc(C(C)C)cc2)n1 5615472 KXJNIKMWEWDNCQ-UHFFFAOYSA-N 284.359 3.531 0 50 CHAA c1coc(-c2nnc(-c3cc4ccccc4o3)o2)c1 12274859 KPCNBLBODZNXJB-UHFFFAOYSA-N 252.229 3.743 0 50 CHAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccnc1 13708348 KJJWJJPDQWHSKM-CYBMUJFWSA-N 292.338 3.641 0 50 CHAA Cc1ccc(NS(=O)(=O)Cc2ccccc2C)c(C)c1 16577251 PMZAHJYCTJUBFP-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA CCc1cc2c(NC)nc(-c3ccccc3)nc2s1 41090330 NVVWQMKWKLBLJV-UHFFFAOYSA-N 269.373 3.962 0 50 CHAA FC(F)(F)c1cccc(NCc2ccc(Cl)cn2)n1 301990651 FRWIGSWBGDMWIO-UHFFFAOYSA-N 287.672 3.761 0 50 CHAA c1ccc(CSc2nc3ccccc3s2)nc1 282568 XICJEXBRMRRJTC-UHFFFAOYSA-N 258.371 3.984 0 50 CHAA CC1CCN(C2CCN(Cc3ccccc3F)CC2)CC1 317992 DNHRVWPBXOFHSP-UHFFFAOYSA-N 290.426 3.522 0 50 CHAA COc1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1 439314 MCVYHRHZCKRBAM-ZDUSSCGKSA-N 269.344 3.828 0 50 CHAA CC[C@@](C)(CC(=O)Nc1nccs1)c1ccccc1 532407 NVFCYBHAWMRUHT-HNNXBMFYSA-N 274.389 3.840 0 50 CHAA c1cncc(CNc2ncnc3sc4c(c23)CCCC4)c1 538947 SBKUMQIGXVCLKD-UHFFFAOYSA-N 296.399 3.577 0 50 CHAA CCCC(=O)Nc1nn(CC)c2nc3c(C)cccc3cc12 1273403 IPRCAEWQEQFWKN-UHFFFAOYSA-N 296.374 3.651 0 50 CHAA c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1 2331975 CSPKDLLEGKVEMG-UHFFFAOYSA-N 273.295 3.952 0 50 CHAA COc1ccc(OCCCOc2ccc(OC)cc2)cc1 2885579 PYOAECQQLRDXPE-UHFFFAOYSA-N 288.343 3.552 0 50 CHAA C[C@H]1C[C@]2(C[C@@H](C)c3ccccc3N2)[C@@H](C)CN1C 4006409 DSXWYDFCIRWJDM-XJIUQZFPSA-N 258.409 3.705 0 50 CHAA COc1ccc(-c2nnc(/C=C/c3ccccc3)o2)cc1 4951668 YFBIGFHENROHJW-KPKJPENVSA-N 278.311 3.916 0 50 CHAA COc1cccc(CNC2CC2)c1OCc1ccc(C)cc1 6746740 XPMYYBSODJWZTO-UHFFFAOYSA-N 297.398 3.835 0 50 CHAA CCc1ccc(CN(CC)Cc2ccc(OC)c(O)c2)cc1 55153752 ICWWEXIECMEDDY-UHFFFAOYSA-N 299.414 3.985 0 50 CHAA Cc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1 10925403 WZVUYNYKASTDIC-UHFFFAOYSA-N 294.354 3.596 0 50 CHAA Cc1nc2ccccc2nc1NCc1cc(F)ccc1F 111235104 MMDNVOWIXVXNGX-UHFFFAOYSA-N 285.297 3.829 0 50 CHAA CCC[C@@H](Cn1cnc(-c2ccccc2)c1C)N(C)C 65470642 NMWGQGYQJYLICO-INIZCTEOSA-N 271.408 3.589 0 50 CHAA Oc1ccc(CC[C@@H]2CCCCN2CC2CC2)cc1 63844752 VBUAZCBMWQKJKX-INIZCTEOSA-N 259.393 3.589 0 50 CHAA CC(=O)c1cc(CN(Cc2ccccn2)C2CC2)cs1 215575400 CRZXWOQTFYFNFA-UHFFFAOYSA-N 286.400 3.510 0 50 CHAA Cc1[nH]c2c(CN(C)[C@H](C)c3ccon3)cccc2c1C 216511435 MNAFGLLFKOTUOX-CYBMUJFWSA-N 283.375 3.966 0 50 CHAA CC1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 71195420 HBVKTWOBWYDYLQ-UHFFFAOYSA-N 295.308 3.885 0 50 CHAA COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1 426439022 SWROPCQYAXAGOD-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCCCC[C@@H]1c1ccncc1 249322452 RRHJRAJDVDDSET-DZJNRPSUSA-N 298.430 3.962 0 50 CHAA Cc1noc(C)c1Cc1nc([C@@H]2C[C@@H](C)C[C@@H](C)C2)no1 273981302 KYOIBCUBVKNMBB-IWIIMEHWSA-N 289.379 3.805 0 50 CHAA Fc1cc(Br)cc(F)c1OC(F)(F)F 2529898 ORHCJZZKAUAZDR-UHFFFAOYSA-N 276.986 3.626 0 50 CHAA in-vitro CCC(CC)(C1=N[C@@H](C(C)C)CO1)C1=N[C@@H](C(C)C)CO1 12958160 PIJFQTUSLZLNOP-ZIAGYGMSSA-N 294.439 3.699 0 50 CHAA O=C(CCc1ccccc1)C[C@@H](O)/C=C/c1ccccc1 15121939 NEQGOKAKPXXESR-YLZCUGDYSA-N 280.367 3.653 0 50 CHAA biogenic,in-vitro Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N=C1O 15933437 UVIPMLZWLKVILY-IZZDOVSWSA-N 274.370 3.805 0 50 CHAA CCCCc1ccc(I)cc1 2169203 XILRUONFYBUYIE-UHFFFAOYSA-N 260.118 3.634 0 50 CHAA in-vitro O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCNC1 19803925 XGDJSNQOOWTBDO-OAHLLOKOSA-N 281.355 3.661 0 50 CHAA CC(C)C1(C)CCN(Cc2ccc(C(=O)O)c(F)c2)CC1 579376791 CEYJEOVGBLLPRJ-UHFFFAOYSA-N 293.382 3.782 0 50 CHAA Cc1ccc(NC(=O)Nc2ccccc2Cl)nc1 53027 HOFDAJLEVHIVNV-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=CN1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 267599 ASSLHYVMEAHWEM-INIZCTEOSA-N 284.746 3.648 0 50 CHAA Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1ccccc1C 2325742223 VFZBZJYAQNTUTI-ROUUACIJSA-N 297.442 3.805 0 50 CHAA O=C(NCc1ccco1)c1c(Cl)cccc1Cl 60739 OQGJHIWTRYULOY-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA CC(=O)c1cccc(NC(=O)CSc2ccc(C)cc2)c1 1157160 BTEMVUMZVQPGNC-UHFFFAOYSA-N 299.395 3.928 0 50 CHAA CCCCOc1cc(F)ccc1-c1cnc2cnccn12 2356164707 DBHVEPXQAWFYBM-UHFFFAOYSA-N 285.322 3.714 0 50 CHAA CCN(CC)Cn1c(=S)oc2ccc(Cl)cc21 3057177 PKQVFLJOSKCQPK-UHFFFAOYSA-N 270.785 3.916 0 50 CHAA Cc1n[nH]c(C)c1CCCOc1ccc(Cl)cc1 3681028 BNHLOVWIOXJFFD-UHFFFAOYSA-N 264.756 3.692 0 50 CHAA CC(C)c1ccc(Cn2nnc3ccccc32)cc1 4857966 XGGMDKGGLDNKSD-UHFFFAOYSA-N 251.333 3.603 0 50 CHAA Cc1cccc(NC(=O)C(C)(C)C)c1NC(=O)C(C)(C)C 6743153 NNUKWBQOEXTFPM-UHFFFAOYSA-N 290.407 3.964 0 50 CHAA CC(=O)Nc1cccc(NC(=O)Nc2cc(C)ccc2C)c1 6699894 HVBKYPNIXCGGMQ-UHFFFAOYSA-N 297.358 3.906 0 50 CHAA CC[C@@H](C)NC(=O)CSc1cc(C)c2ccccc2n1 9470171 GGDBFYDDDCHDEK-GFCCVEGCSA-N 288.416 3.550 0 50 CHAA O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCCC1 2789097 MSFPHAULNSKZDM-UHFFFAOYSA-N 272.175 3.595 0 50 CHAA COc1ccccc1-c1cc2nc(C)cc(NC(C)C)n2n1 21150563 XQEYULXKKWRGSF-UHFFFAOYSA-N 296.374 3.534 0 50 CHAA CC[C@H](N)C(=O)N(C1CC1)[C@@H](C)c1ccc2ccccc2c1 155459751 XCFJBCVSMVGXHZ-UGSOOPFHSA-N 296.414 3.629 0 50 CHAA CC[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)O 263566516 GCTPMIZMJMIFIM-KGFZYKRKSA-N 294.153 3.646 0 50 CHAA CC(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1C 48887758 LXLXWGHVIPOVPS-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA COc1ccc(-c2ccncc2C)c2cccnc12 426726749 JUCRQWACGMVKRR-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA c1ccc(OCCN2CCC[C@H](c3ccccc3)C2)cc1 96027204 ZLRJOCORTVYDKN-SFHVURJKSA-N 281.399 3.945 0 50 CHAA CC1(C)Cc2ccc3c(c2O1)C(=O)O[C@@H]3c1ccccc1 252478540 APCWULIHTHBGPU-OAHLLOKOSA-N 280.323 3.660 0 50 CHAA COc1ccc(-c2cccc(C(=O)O)c2)c(Cl)c1 65336991 UQIHUVBRQAKJHD-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro CC(=O)N(c1ccc(F)c(Cl)c1)c1nccs1 163845422 KBKILYGKZLIGGY-UHFFFAOYSA-N 270.716 3.620 0 50 CHAA CC(C)(O)CSc1ncc(C(F)(F)F)cc1Cl 169978168 AZKVYCFONMJHTG-UHFFFAOYSA-N 285.718 3.617 0 50 CHAA COc1cc(Cl)c(Cl)cc1NCc1ncc(C)o1 190446065 RBHIQCUNZHDEBH-UHFFFAOYSA-N 287.146 3.911 0 50 CHAA O=C(Nc1nc2c(s1)CCCC2)Oc1ccccc1 151159 MMBDCOQGOCIYOU-UHFFFAOYSA-N 274.345 3.633 0 50 CHAA aggregator O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1 12648251 COKXSNDKACEJIW-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA O=Cc1ccc(Oc2ccc(C(F)(F)F)cn2)c(F)c1 150160044 MALCQKDSPIFOAV-UHFFFAOYSA-N 285.196 3.844 0 50 CHAA O=C(CSC1CCCCC1)Nc1ccc(F)cc1 149410 DAVXZVFDHRDDLG-UHFFFAOYSA-N 267.369 3.830 0 50 CHAA COc1ccc(F)cc1[C@@H](C)Nc1ccnc(C2CC2)n1 110230580 JIPLOTUHTJHFSZ-SNVBAGLBSA-N 287.338 3.675 0 50 CHAA CC[C@H](C(=O)Nc1cnncc1C)c1cccc(Cl)c1 1875275991 AATSBPIJUYIMKX-ZDUSSCGKSA-N 289.766 3.571 0 50 CHAA Brc1cnc2[nH]c(-c3ccccc3)cc2c1 40448508 QLKZJMXSXCDCCF-UHFFFAOYSA-N 273.133 3.992 0 50 CHAA in-vitro Cc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2)c(C)c1 13328781 NGNCHJVZINZYPS-CYBMUJFWSA-N 271.335 3.934 0 50 CHAA Cc1cc(C)c(OCC(=O)Nc2ccc(F)cc2)c(C)c1 37890 WBMRPDIVFANWHS-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA Cc1ccnc(NC(=O)c2ccc(OCC(C)C)cc2)c1 177875 DPNSAQVSMAUFOS-UHFFFAOYSA-N 284.359 3.677 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2c(C)cccc2C)c1 371199 SNLMOFYIODYVEZ-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CN1C(=O)c2ccc(-c3ccccc3)cc2[C@]1(O)C(C)(C)C 398504 WPUZSKGYTNSLLZ-IBGZPJMESA-N 295.382 3.630 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)C1CCCCC1 409050 OCVIZZBSKQAFOD-AWEZNQCLSA-N 259.393 3.704 0 50 CHAA O=C(NCc1ccc(F)cc1)Nc1ccc(Cl)cc1 475023 UDXDTPFSUKYYAV-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12 1532216 FWEOQOXTVHGIFQ-UHFFFAOYSA-N 299.351 3.830 0 50 CHAA in-vivo,metabolite Cc1ccc(NC(=O)C(C(F)(F)F)C(F)(F)F)cc1 2257514 AUTLYMUOHRTYMF-UHFFFAOYSA-N 285.187 3.674 0 50 CHAA biogenic Cc1ccc(-c2cc(-c3ccccc3)nc3ncnn23)cc1 2485341 DHIASPSEHZBTKI-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA COc1ccccc1C(=O)Nc1cccc(C)c1C 2493716 BZSWDMVJNIXSPF-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA O=C(CCSc1ccc(Cl)cc1)Nc1nccs1 3549694 YCRWPNXWGORAFF-UHFFFAOYSA-N 298.820 3.917 0 50 CHAA Clc1ccc(/C=C/c2nnc3ccccc3n2)cc1 4719245 IJXQWWARCJDWFF-JXMROGBWSA-N 267.719 3.849 0 50 CHAA Cc1ccc(C)c(OCc2nc3ccccc3n2C)c1 4943170 ZABCYTDKSYIEDN-UHFFFAOYSA-N 266.344 3.769 0 50 CHAA CCOc1ccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 104288403 GITAKVTZYVRZDB-GZIXRCOHSA-N 287.403 3.640 0 50 CHAA CCC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 22781152 UZKJIPXEEUXEKH-UHFFFAOYSA-N 266.344 3.877 0 50 CHAA COc1cc2[nH]ccc2cc1OCc1ccccc1 57207 XDLZHWUPJHWVFK-UHFFFAOYSA-N 253.301 3.756 0 50 CHAA biogenic,in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1nc2ccc(Cl)cc2s1 372092 DTVGDEPUWYDANL-SVRRBLITSA-N 266.753 3.544 0 50 CHAA CC[C@]1(C)OC(=O)N2CCc3c(C)[nH]c4cccc(c34)[C@]21C 1075823 GKJQBVJEOWXJNN-ROUUACIJSA-N 298.386 3.869 0 50 CHAA C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)CC4 39336246 REHQUZZHQLORLC-RYRKJORJSA-N 270.372 3.762 0 50 CHAA in-vitro Fc1ccc(Cc2nc(-c3cccc(Cl)c3)no2)nc1 253430763 NXMJFXZCRRXRKD-UHFFFAOYSA-N 289.697 3.515 0 50 CHAA CCOc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1Cl 72441824 REIMEAJARCVHKX-LLVKDONJSA-N 281.783 3.611 0 50 CHAA CCc1ccc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)[nH]1 426518265 HSLKJECJIIDBRF-ZDUSSCGKSA-N 276.424 3.866 0 50 CHAA CC(=O)c1cccc(-c2ccc(N3CCCCCC3)nn2)c1 97654184 KIHOYZZBBKFJEE-UHFFFAOYSA-N 295.386 3.727 0 50 CHAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@H]2CCC=CCC[C@H]21 239434034 YXHKVKSCJUBPED-FICVDOATSA-N 259.324 3.757 0 50 CHAA Cc1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c(C)cn1 534652626 QROSCKSMEANXMS-MRXNPFEDSA-N 296.414 3.759 0 50 CHAA CCSc1ccccc1NC(=O)[C@H]1CCCCCN1C 952873968 SLBJJAAVWMJPPV-CQSZACIVSA-N 292.448 3.612 0 50 CHAA CCSc1ccccc1NC(=O)CN1CCCC[C@H]1C 952873743 ZTIHDACXRWMJMV-CYBMUJFWSA-N 292.448 3.612 0 50 CHAA CC(C)c1ccccc1C(=O)N1OC2CCC1CC2 1587611784 NNAHIPJFGGZHKH-UHFFFAOYSA-N 259.349 3.509 0 50 CHAA CC1CCC(CNC(=O)N[C@@H](C)C(C)(C)C)CC1 170626149 FRCPMOMAIRMFPC-CPCZMJQVSA-N 254.418 3.547 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)c2cccnc2)cc1 64808 SUEPHJZWOCMERQ-LBPRGKRZSA-N 254.333 3.847 0 50 CHAA CNCCCCOc1ccc(Cc2ccccc2)cc1 2845366 LGWNZFGFJIENQB-UHFFFAOYSA-N 269.388 3.656 0 50 CHAA O=C(Nc1cccc(OCC(F)F)c1)c1cccs1 128063537 MNJSGVVOOVOLNQ-UHFFFAOYSA-N 283.299 3.644 0 50 CHAA c1ccc(Cc2ccc(OCC3CCNCC3)cc2)cc1 12138674 PZCHPXMRKKAYBS-UHFFFAOYSA-N 281.399 3.656 0 50 CHAA in-vitro C[C@@H](NCc1ccc(Cl)cc1)[C@H](O)c1ccccc1 19871877 IIIZQVIHVSROJK-WBMJQRKESA-N 275.779 3.552 0 50 CHAA CCC[C@@H](C)N(C)C(=O)[C@H](OC)c1ccccc1Cl 1875347733 WVSXAXLVIRAGHN-BXUZGUMPSA-N 283.799 3.675 0 50 CHAA c1cc(OC2CC2)nc(-c2cccc3cnccc23)c1 2325854944 ASHYSAJMTLEWIZ-UHFFFAOYSA-N 262.312 3.838 0 50 CHAA O=C1Cc2ccccc2[C@@H](c2ccc(Cl)cc2Cl)N1 163619 NJIHDHXJLLDNCY-HNNXBMFYSA-N 292.165 3.755 0 50 CHAA COc1cc(OC)c(OC)cc1CNC1CCCCCC1 285240 XMPQULBLBNXUGO-UHFFFAOYSA-N 293.407 3.525 0 50 CHAA O=C(Nc1cccc2ccccc12)c1ccc2c(c1)OCO2 368225 GPDMEQJYROEFAU-UHFFFAOYSA-N 291.306 3.821 0 50 CHAA O=Cc1ccc(COc2ccc(Cl)c(Cl)c2)o1 373374 TXRCNAFWWPRGEA-UHFFFAOYSA-N 271.099 3.978 0 50 CHAA CCOc1cccc(NC(=O)c2ccccc2C)c1 383479 GMDMMUVZXYVYIM-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2)ccn1 540686 RNFZQXGWXVYJQS-UHFFFAOYSA-N 294.398 3.578 0 50 CHAA Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1 613665 GIPWERARCKOCIU-UHFFFAOYSA-N 283.356 3.963 0 50 CHAA Cc1ccccc1O[C@@H](C)c1nc(-c2ccccn2)no1 1065990 WSFXULUDEAIMTD-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA O=c1c2ccccc2cnn1-c1ccc(Cl)c(Cl)c1 4284340 LTOSWPASZHWQAN-UHFFFAOYSA-N 291.137 3.693 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101514796 HLLMKAGHNZRMKS-RZLSGREXSA-N 289.444 3.780 0 50 CHAA Cc1ccc(-c2n[nH]cc2CN2C[C@H]3CC[C@H]2C3)cc1C 102021618 VSMZRYXIZMHZLP-YOEHRIQHSA-N 281.403 3.678 0 50 CHAA Nc1ccc(Oc2ccccc2Br)c(F)c1 20474950 WWADKQIXZJAVEF-UHFFFAOYSA-N 282.112 3.963 0 50 CHAA CCCC(=O)Nc1ccccc1-c1nc(-c2ccco2)no1 22462897 MXEHTJXFHIEXDL-UHFFFAOYSA-N 297.314 3.735 0 50 CHAA c1coc(Cn2ccnc2-c2ccc(-c3cc[nH]n3)s2)c1 67847806 GWKWEWHHJRLNMB-UHFFFAOYSA-N 296.355 3.643 0 50 CHAA CC(C)Oc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 170625839 GNTBYZZSZWKIRI-UHFFFAOYSA-N 296.322 3.953 0 50 CHAA CCC(=O)c1cccc(-n2ccnc2-c2cccnc2)c1 65410785 UTYXYUHFMLEVJN-UHFFFAOYSA-N 277.327 3.527 0 50 CHAA O=C(Nc1ccc(Cl)cc1)N1CCOC12CCCCC2 1384335 MXFSDTDLBBWLFQ-UHFFFAOYSA-N 294.782 3.865 0 50 CHAA C(=C/c1ccco1)\CNC[C@H]1CCO[C@@H]1c1ccccc1 328629108 OJKUWUGBADONDB-LOGPRUAHSA-N 283.371 3.660 0 50 CHAA CN(Cc1cc(-c2cccnc2)no1)C[C@@H]1CC=CCC1 77287597 XEPPTQCOXBVISK-CQSZACIVSA-N 283.375 3.525 0 50 CHAA CSCCCN1CCC[C@@H](c2ccccc2C)C1 216266299 COSBESRJNCUORV-OAHLLOKOSA-N 263.450 3.928 0 50 CHAA COc1ccc(CN2C(=O)C(C)(C)[C@H]2c2ccccc2)cc1 196300279 CAHKYFPNYYUUBT-QGZVFWFLSA-N 295.382 3.805 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cc(C)no2)C1 91830832 OYFFEQANFCZJFC-QGZVFWFLSA-N 290.407 3.858 0 50 CHAA Cc1nc(/C=C/C2CCCCC2)sc1C(=O)O 534636369 RIABAXDEEPZOIU-BQYQJAHWSA-N 251.351 3.743 0 50 CHAA FC(F)(F)c1cnc(Cl)c(Br)c1 16158988 GVQLMGPWTHAUPV-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA in-vitro CC(=O)N[C@H](C)c1ccc(-c2ccc(F)c(C)c2O)cc1 1772809054 KTTQGCVRNXNWBZ-LLVKDONJSA-N 287.334 3.704 0 50 CHAA C[C@@H]1C(=O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 13119962 IKSGNXSKFBMJLS-MZMPZRCHSA-N 265.356 3.668 0 50 CHAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(Cl)cc1Cl 19771278 GMBQVXMEPMJXFC-XHDPSFHLSA-N 299.245 3.662 0 50 CHAA OCCCCN[C@@H]1CC[C@H]1c1ccc(Cl)c(Cl)c1 2325840866 UVVRQQWLHNJBEO-SMDDNHRTSA-N 288.218 3.602 0 50 CHAA CCSc1nc2ccccc2c(=O)n1-c1cccc(C)c1 102289 XGCMVWZUDWGJPJ-UHFFFAOYSA-N 296.395 3.806 0 50 CHAA O=C1C[C@H](c2ccccc2)Sc2ccccc2N1 172429 XIJZRXDBTDOULF-CQSZACIVSA-N 255.342 3.862 0 50 CHAA COc1cccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1 177760 SBCRDKRHZZAZNS-QGZVFWFLSA-N 295.382 3.715 0 50 CHAA CC(=O)O[C@@H]1CC2c3ccccc3C1c1ccccc12 400395 KXHVWHPJWJBZOF-LXPRWKDFSA-N 264.324 3.599 0 50 CHAA O=C(COc1ccccc1Cl)NC1CCCCCCC1 455318 YCDSUCKSQHJPBG-UHFFFAOYSA-N 295.810 3.948 0 50 CHAA CC[C@@H](NC(=O)CCc1ccccc1)c1ccccc1 617950 ZFYWRPICAQWLEG-QGZVFWFLSA-N 267.372 3.887 0 50 CHAA CCCCNC(=O)Oc1cccc(Cl)c1Cl 3086142 FVFALFWNTCMQFX-UHFFFAOYSA-N 262.136 3.882 0 50 CHAA CCCOc1ccc(C(C)=O)cc1CN(CC)CC 3187110 DMIDGXFUQOQPLQ-UHFFFAOYSA-N 263.381 3.520 0 50 CHAA Cc1nc(-c2ccc(Br)cc2)ccc1C(=O)O 4568137 CQOTVCGJANBNRT-UHFFFAOYSA-N 292.132 3.518 0 50 CHAA Cc1cccc(C)c1OCCCCN1C[C@H](C)O[C@@H](C)C1 20167232 QTZNHESGTDJNRS-IRXDYDNUSA-N 291.435 3.572 0 50 CHAA COc1ccnc(CN2CCC[C@@H]2c2ccccc2C)c1 106933638 LCHBMZMJMNPJHM-GOSISDBHSA-N 282.387 3.736 0 50 CHAA Cc1ccc(C(C)C)c(OCCN2C[C@@H](C)O[C@H](C)C2)c1 22309680 NRDODCHSYBRYQY-HZPDHXFCSA-N 291.435 3.606 0 50 CHAA Cc1cc([C@@H](C)OC(=O)c2ccc(F)cc2Cl)no1 328593757 FZKCJWNORCTZEB-MRVPVSSYSA-N 283.686 3.694 0 50 CHAA CCOc1ccc(-c2c[nH]c([C@H]3CCCN(CC)C3)n2)cc1 65532423 DJQGWINQHDPQGM-HNNXBMFYSA-N 299.418 3.675 0 50 CHAA CCOc1cccc(NC(=O)c2cc3c(s2)CCC3)c1 490435010 RMSMNLXKXTVOKG-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA Oc1cc(CC[C@@H]2CCCCN2)cc(-c2ccncc2)c1 71524607 GNOSEAFVRFCKGK-KRWDZBQOSA-N 282.387 3.529 0 50 CHAA CC1(C)CCCNc2ccc(Br)cc21 220911452 ZHESSAZRCPNOHP-UHFFFAOYSA-N 254.171 3.932 0 50 CHAA COc1ccc(C(C)(C)NC(=O)OCc2ccccc2)cc1 95217945 QOEJDJOSGMSNMY-UHFFFAOYSA-N 299.370 3.857 0 50 CHAA Cc1nc(N[C@@H](C)c2cccnc2)c2c(C)csc2n1 292896868 XCTRAGATXLFQHX-JTQLQIEISA-N 284.388 3.876 0 50 CHAA CC[C@@H](CC(=O)Nc1ccccc1CN)c1ccccc1 1343110008 RAMDIZKWCACWCY-AWEZNQCLSA-N 282.387 3.668 0 50 CHAA CC(C)OC1CCC(N[C@H](C)c2cccc(O)c2)CC1 194936530 HXOXDCVLQVNJIE-BZOOQXSSSA-N 277.408 3.779 0 50 CHAA O=C(c1cccc2ccccc12)N1CCCCCC1 344640 ACKAIXMLCKVTDY-UHFFFAOYSA-N 253.345 3.856 0 50 CHAA Cc1nc([C@H]2CC[C@@H]3CCC[C@@H]32)n(Cc2ccccc2)n1 1857668208 CVTLXRFAVVXIRN-ULQDDVLXSA-N 281.403 3.929 0 50 CHAA Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1 9580263 ZSAALVSCHDALKE-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA in-vitro Cc1ccc([C@@H]2N(c3ccccc3)C(=O)N3CCCN23)cc1 382126 YPLNSWMNAYLDHO-KRWDZBQOSA-N 293.370 3.557 0 50 CHAA CN(C)C(=S)Oc1ccc(-c2ccccc2)cc1 393535 BPAFXPDEIAHMQF-UHFFFAOYSA-N 257.358 3.579 0 50 CHAA CCN(CC)C(=O)Nc1cc(Cl)ccc1Cl 395471 WVSZEMHNNZDAFV-UHFFFAOYSA-N 261.152 3.867 0 50 CHAA CCOc1ccccc1NC(=O)Nc1ccccc1OC 399587 BORASRTZLKSYIN-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA O=c1oc2ccc(Cl)cc2n1Cc1ccc(Cl)cc1 480098 HQVYVNRINHHODH-UHFFFAOYSA-N 294.137 3.950 0 50 CHAA O=C(NC1c2ccccc2-c2ccccc21)N1CCCCC1 859271 IAEWUQDQTKBPBV-UHFFFAOYSA-N 292.382 3.952 0 50 CHAA C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCCO1 1053373 YJQXSLSSZAMSGU-RDTXWAMCSA-N 295.382 3.651 0 50 CHAA C[C@H](NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1 3215043 OMFNCCVYXYKSNC-QMMMGPOBSA-N 297.251 3.734 0 50 CHAA COc1ccc(NC(=O)N[C@@H](C)c2ccc(C)cc2)cc1 6730080 YGHHWKUXPBNKJH-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA CCCC(=O)Nc1ccc(OCCOc2ccccc2)cc1 6744064 QSTWFPIXCNLZTN-UHFFFAOYSA-N 299.370 3.883 0 50 CHAA CCc1ccccc1-c1ncccc1NC(=O)C1CC1 65382874 XBUWMWMOXJMNEG-UHFFFAOYSA-N 266.344 3.660 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O 31991 DNXHEGUUPJUMQT-HPFXQQBRSA-N 270.372 3.817 0 50 CHAA biogenic CSC1(CN2Cc3ccccc3O[C@H](C)C2)CCC1 430126128 CVYFVMNITMNWRN-CYBMUJFWSA-N 277.433 3.555 0 50 CHAA Fc1cccc(Cl)c1CN1CCC[C@H]1c1ncc[nH]1 371432155 QJSZDQCQIFADJB-ZDUSSCGKSA-N 279.746 3.539 0 50 CHAA O=Cc1ccc(C=C(Br)Br)cc1 43214931 FAXHCCNMGHHQFM-UHFFFAOYSA-N 289.954 3.587 0 50 CHAA C[C@@H]1CCCC[C@H]1N1CCN(C[C@@H]2CC=CCC2)CC1 224082138 ADQAWJJCVOTDOE-KZNAEPCWSA-N 276.468 3.539 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@H]3[C@@H]4[C@H]5[C@]16CC=CC[C@]56[C@@H]2[C@@H]34 247920089 XMXRUOZBHCNPLA-ROVXPIGLSA-N 292.378 3.727 0 50 CHAA C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@]1(O)C1CCC1 1565509390 LONZMPVVKIOFEZ-IFXJQAMLSA-N 299.414 3.806 0 50 CHAA CCO[C@H]1C[C@H](N(C)C(=O)OC(C)(C)C)C12CCCC2 170637326 GGQRZRHTSVASLX-STQMWFEESA-N 283.412 3.591 0 50 CHAA Cc1n[nH]cc1C1CCN(C[C@H]2CCc3ccccc32)CC1 792923688 FWFHLYCYPZBKCD-QGZVFWFLSA-N 295.430 3.628 0 50 CHAA COc1ccc(-c2c[nH]nc2C2CC2)c2ccc(C)nc12 1506428203 OGPMCSIKGSETML-UHFFFAOYSA-N 279.343 3.819 0 50 CHAA CC(C)(C)OC(=O)N1CC=C(c2n[nH]c3ccccc23)CC1 1525644079 CWPUCSFRVLGMBM-UHFFFAOYSA-N 299.374 3.587 0 50 CHAA COc1ccc(C[C@H](C)NC2CCCCCC2)cc1 4989371 JKGBOWFDMJUQFV-AWEZNQCLSA-N 261.409 3.939 0 50 CHAA Cc1cccc(Cl)c1NC(=O)Nc1ccncc1 5161191 ZSBWDKCIIZYQIR-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA Cc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cn1 11279337 BZYURGVHWACHFW-UHFFFAOYSA-N 299.403 3.604 0 50 CHAA CSc1ccc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1 19872146 IAOBRCUYXDCAQZ-CXAGYDPISA-N 287.428 3.620 0 50 CHAA Cc1sc2ncnc(N[C@@H](C)c3cscn3)c2c1C 664260129 DKPYDJOJNUJIOS-QMMMGPOBSA-N 290.417 3.938 0 50 CHAA CC1(C)C(=O)O[C@@H](c2cccs2)C2(CCCCC2)C1=O 111964 VNSWWVDURHMVMH-LBPRGKRZSA-N 292.400 3.892 0 50 CHAA CCc1cccc(NC(=N)NCC(C)(C)c2cccnc2)c1 849042887 HWPDXHQQZMPBBL-UHFFFAOYSA-N 296.418 3.558 0 50 CHAA CC1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 127943 UXOWNTRYVBIBRN-UHFFFAOYSA-N 287.432 3.806 0 50 CHAA Cc1cc(C)c(OCCN2CCC[C@@H](C)C2)c(C)c1 469614 IFQQLQDQMCRAGN-CYBMUJFWSA-N 261.409 3.723 0 50 CHAA CC(=O)c1ccc(Nc2cccc(-n3cccn3)c2)s1 2356163256 UZYPNNXYWBHPGG-UHFFFAOYSA-N 283.356 3.880 0 50 CHAA C/C=C/c1ccc(OCCNC2CCCC2)c(OC)c1 2845167 YEXPPGDEJSDQLE-ZZXKWVIFSA-N 275.392 3.639 0 50 CHAA CC[C@@H](Oc1ccc(-c2ccc(C)cc2)cc1)C(=O)OC 4056185 OCPWQFCWJYFFQL-QGZVFWFLSA-N 284.355 3.992 0 50 CHAA COc1ccc(NC(=O)c2c(C)cc3ccccn23)cc1 4511567 CZJYTMKRWUPSEU-UHFFFAOYSA-N 280.327 3.509 0 50 CHAA Cc1ccnc(NC(=O)c2cc(F)c(F)cc2Cl)c1 8720822 SFPFDGPMLZXYTE-UHFFFAOYSA-N 282.677 3.574 0 50 CHAA Cc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1 8994944 XWRCZOUPXBKKHA-UHFFFAOYSA-N 258.218 3.742 0 50 CHAA C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1 1420936 XWQHNQKTYBQNKM-JTQLQIEISA-N 275.735 3.537 0 50 CHAA Cc1ccc(-c2noc([C@H]3CCCC[C@H]3C)n2)cn1 331638486 IZXNAQGSBMZXMQ-MFKMUULPSA-N 257.337 3.734 0 50 CHAA CCc1ncc(CN[C@H](C)CC(C)(C)c2ccccc2)cn1 414311787 VKVIEKIYEARAGI-OAHLLOKOSA-N 297.446 3.885 0 50 CHAA CCn1ccnc1CN1CCC[C@H](c2ccccc2C)C1 72432514 RTBSGKOQTSYFBS-INIZCTEOSA-N 283.419 3.591 0 50 CHAA Cc1noc(C)c1-c1noc([C@@H]2CCCc3ccccc32)n1 333664027 HPGYBTDKPGHSFY-CQSZACIVSA-N 295.342 3.810 0 50 CHAA CO[C@@H](C)c1cccc(-c2nnc(O)c3ccccc23)c1 426504195 ZWKKFSSURKSVEC-NSHDSACASA-N 280.327 3.710 0 50 CHAA Cc1ccc(-c2cc(C3CC3)ncn2)c(-n2cccn2)c1 426399407 LZBZWYMYKZSAST-UHFFFAOYSA-N 276.343 3.515 0 50 CHAA CCOC(=O)c1ccc2c(c1)ncn2C1CCCCC1 95496135 HRFCAXLCFMLFJM-UHFFFAOYSA-N 272.348 3.718 0 50 CHAA COC(=O)c1cc(Br)c(Cl)cc1Cl 42784461 ZXIAQYXTJFKZFD-UHFFFAOYSA-N 283.936 3.543 0 50 CHAA in-vitro Cc1cccc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)c1 189358186 IKHSJWJXAGOQTR-HIFRSBDPSA-N 290.407 3.568 0 50 CHAA O=C(Cc1ccccc1Br)Nc1ccccc1 406449 JNGXQZODGCIMEZ-UHFFFAOYSA-N 290.160 3.630 0 50 CHAA Cc1ccc(/C=C2\SC(=O)N(CC(C)C)C2=O)cc1 1179827 WURTZLGXGYMFTR-JYRVWZFOSA-N 275.373 3.687 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(F)c(C)n1 1875247930 VKMGDXMYKWJHBL-UHFFFAOYSA-N 268.291 3.753 0 50 CHAA COc1ccc2c(c1)N=CC2=CC=C1C=CN(C)C=C1 1857525196 DSYYFEGPVKENMU-UHFFFAOYSA-N 264.328 3.694 0 50 CHAA CC(C)c1ccccc1NCc1n[nH]cc1Br 1875323073 VZZFLYVEPPFXAL-UHFFFAOYSA-N 294.196 3.908 0 50 CHAA Cc1ccccc1[C@H](CC(=O)N1CCCO1)c1ccccc1 12438353 UBNPSJXVPHCNMI-GOSISDBHSA-N 295.382 3.681 0 50 CHAA O=C(CC1CC1)N1CCC[C@H](CCc2ccccc2)C1 12595103 KAJAVWUHAKRUEP-QGZVFWFLSA-N 271.404 3.658 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)c(C)c2)c(C)c1 13326912 QIFAITANOLXAPZ-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA CCN(CCN(C)C)C1CCC(c2ccccc2)CC1 19636892 ODIRKQPLGDACND-UHFFFAOYSA-N 274.452 3.596 0 50 CHAA C[C@@H](NCCC1=CCCCC1)c1cccc(-n2cnnc2)c1 924527781 JOFVYGNJKSUGIE-OAHLLOKOSA-N 296.418 3.808 0 50 CHAA Cc1ccc(CNC(=N)NCC[C@H](C)c2ccccc2)cc1 849067765 CKZTVLCZRZILPW-INIZCTEOSA-N 295.430 3.803 0 50 CHAA C[C@H](CCc1ccc(O)cc1)NCc1cccc(F)c1 20473388 NRULFNMVFVYFOB-CYBMUJFWSA-N 273.351 3.642 0 50 CHAA CN(C)CC[C@](O)(c1ccccc1)c1ccccc1Cl 57254 WRCHFMBCVFFYEQ-KRWDZBQOSA-N 289.806 3.528 0 50 CHAA fda COc1ccccc1Nc1nc(-c2ccncc2)cs1 281287 FLYRPOPGOSKLKF-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA Cc1cc(C)cc(NC(=S)NCc2ccccc2)c1 305001 VPSZOAJCYRXLLS-UHFFFAOYSA-N 270.401 3.790 0 50 CHAA Cc1cc(Cl)ccc1NC(=S)NC1CCCC1 306069 MOPNGZHKBUWPLY-UHFFFAOYSA-N 268.813 3.877 0 50 CHAA COc1ccccc1OCC(=O)Sc1ccc(C)cc1 306937 IQMBLFGTCSGJOW-UHFFFAOYSA-N 288.368 3.701 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)OCc1ccco1 397348 KMSIOMNEFYGIED-UHFFFAOYSA-N 265.696 3.990 0 50 CHAA C[C@@H]1CCCC[C@@H]1Cn1c(=O)sc2ccccc21 404907 JHEVLGJJLYARCJ-VXGBXAGGSA-N 261.390 3.889 0 50 CHAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccncc1 3444724 KYKKDGMTSMAUDN-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(O)[C@@H]1CC=CC[C@@H]1c1cccc2ccccc12 4031379 WLIGHINCHMOBJZ-HZPDHXFCSA-N 252.313 3.974 0 50 CHAA Cc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)n1 4414701 BNEMMPSNSCWPRR-UHFFFAOYSA-N 284.403 3.935 0 50 CHAA CCc1ccccc1NC(=O)CC(=O)Nc1ccc(C)cc1 57291840 AQFGFUFBJCQFJJ-UHFFFAOYSA-N 296.370 3.525 0 50 CHAA O=C(c1ccccc1Cl)N1CCCc2ccccc2C1 346001802 XIEYZJDSLNRCED-UHFFFAOYSA-N 285.774 3.929 0 50 CHAA CN(C)c1ccc2cc(-c3ccccc3F)c(N)nc2c1 216492446 RHAQINSYYSNKKI-UHFFFAOYSA-N 281.334 3.689 0 50 CHAA in-vitro O=C(NCc1cccc(F)c1)Nc1cccc(Cl)c1 46885585 VUMVLECETHNHQX-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA COc1ccc(/C=C/c2cncc(C)n2)cc1SC 225454086 UWKGLAYCWRRWCA-GQCTYLIASA-N 272.373 3.686 0 50 CHAA CC1(CN[C@@H](c2ccccc2)c2ccco2)CCOCC1 230396162 IXCLNJZQFPRADU-KRWDZBQOSA-N 285.387 3.775 0 50 CHAA Cc1ccc(C)c([C@H](OCCN(C)C)c2ccccc2)c1 96026353 VITQRFZZRZNCGK-LJQANCHMSA-N 283.415 3.971 0 50 CHAA CCC[C@@H]1CN(Cc2cccc(SC)c2)C[C@H]1N(C)C 95511858 VFINURZFXMDLFX-NVXWUHKLSA-N 292.492 3.571 0 50 CHAA C[C@@H]1C[C@H](c2cccnc2)N(C(=O)c2ccoc2C2CC2)C1 253396001 WQYOUPWGEPJGSN-MLGOLLRUSA-N 296.370 3.775 0 50 CHAA Clc1ccc(CN2CCCN3CCC[C@H]3C2)c(Cl)c1 241707080 QMMKWROYXVSAMW-AWEZNQCLSA-N 299.245 3.664 0 50 CHAA Cn1cncc1CSC1=Nc2ccccc2CS1 408513080 QZNPUHTXBYIDRG-UHFFFAOYSA-N 275.402 3.588 0 50 CHAA Cc1occc1[S@](=O)[C@@H](C)c1ncc(C(C)(C)C)o1 170606443 NLBCWBDYOYMTSP-APBUJDDRSA-N 281.377 3.742 0 50 CHAA COc1ccc(CNc2ccccc2C(=O)O)cc1Cl 392259 KEFSWZRMFFLDSZ-UHFFFAOYSA-N 291.734 3.659 0 50 CHAA CCOc1ccc(/N=c2/scc(CC)n2CC)cc1 392190 PKXBUPXZEYFBHT-FOCLMDBBSA-N 276.405 3.763 0 50 CHAA N=C(Nc1ccc(Br)cc1)c1ccccc1 15919603 KISLNXLIXJPKKE-UHFFFAOYSA-N 275.149 3.887 0 50 CHAA C[C@@H](Cc1ccc(O)cc1)N[C@@H](C)c1cc(O)ccc1F 872033423 GUJHICULAQEYLE-RYUDHWBXSA-N 289.350 3.519 0 50 CHAA CS[C@H](C(=O)N[C@H]1CCSC(C)(C)C1)C(C)(C)C 1875271845 FADOBKOPDJAOJI-WDEREUQCSA-N 289.510 3.555 0 50 CHAA CC/C=C/C=C/C(=O)Nc1n[nH]c(-c2ccc(C)o2)c1C 1875293789 CIJSTNAZPPWNDK-BSWSSELBSA-N 285.347 3.747 0 50 CHAA O=C(NC[C@H]1CCC2(CC2)C1)c1cc2c(cc1O)CCCC2 1875357867 ZONYNVOMNGUNDD-ZDUSSCGKSA-N 299.414 3.581 0 50 CHAA Cc1c(Cl)cccc1NC(=S)NC(=O)CC(C)C 342049 ZYRPLFCOORLEPF-UHFFFAOYSA-N 284.812 3.508 0 50 CHAA CCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1 239189 VGXKZZJKZUGZQX-UHFFFAOYSA-N 295.386 3.893 0 50 CHAA COc1ccc(CNC(=O)CCC2CCCCC2)cc1 311644 VOMZZZGKTKFHSU-UHFFFAOYSA-N 275.392 3.672 0 50 CHAA biogenic CC(C)=CCSc1nc2ccc(N)cc2s1 389896 HLCVCZOZWLGJHG-UHFFFAOYSA-N 250.392 3.937 0 50 CHAA O=C(NC(=S)Nc1ccccc1)c1cc2ccccc2o1 454914 SIABFTSNJQNFFT-UHFFFAOYSA-N 296.351 3.560 0 50 CHAA CCOP(=O)(OCC)C(Cl)(Cl)Cl 1678729 RVAQSYWDOSHWGP-UHFFFAOYSA-N 255.465 3.580 0 50 CHAA O=C(CC(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 2551539 NRURJWALBYOEAM-UHFFFAOYSA-N 291.709 3.691 0 50 CHAA CC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 3515435 XPXICUHHVOFFKV-AWEZNQCLSA-N 297.354 3.604 0 50 CHAA CC1CCN(CCOc2cccc(Br)c2)CC1 4845435 INVFMJKFELVUKU-UHFFFAOYSA-N 298.224 3.560 0 50 CHAA O=Cc1cccc(OCCOc2cccc3cccnc23)c1 4868951 IOLGZNMGIQBHKW-UHFFFAOYSA-N 293.322 3.505 0 50 CHAA CCOc1ccccc1C(=O)N[C@H](C)c1cccc(OC)c1 6699963 XUPAGXJFLKIHGZ-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA CC(C)[C@H](NC(=O)N[C@H]1CCC12CCCC2)C(F)(F)F 417437411 RAAKNVWUFIOXQR-QWRGUYRKSA-N 292.345 3.595 0 50 CHAA Cc1c(F)cccc1C(=O)N1CC[C@H](c2ccccc2)C1 421446004 ADSJPXZAVNEJHA-HNNXBMFYSA-N 283.346 3.764 0 50 CHAA c1coc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)c1 23471733 BIZSEHPFITVFIS-QZTJIDSGSA-N 288.435 3.509 0 50 CHAA CCCCCc1nnc(NC(=O)Cc2cccs2)s1 2853431 XEVBHUZWDDQBDC-UHFFFAOYSA-N 295.433 3.514 0 50 CHAA aggregator CC(C)c1nc(CN2CCCC[C@H]2c2cccnc2)co1 215160201 NZWSXICDASRFQJ-INIZCTEOSA-N 285.391 3.920 0 50 CHAA Clc1cnc(Br)c(Cl)c1Cl 79058104 FIVRAKJGPYXVEV-UHFFFAOYSA-N 261.333 3.804 0 50 CHAA C[C@@H](c1cccc(-c2ncc(Cl)cn2)c1)N1CCCC1 426389491 RVXZQBCBHDVGHH-LBPRGKRZSA-N 287.794 3.954 0 50 CHAA CC[C@H](O)c1ccc(-c2ccc(C(N)=O)c(Cl)c2)cc1 96133134 KSBKONIIXYGNMF-HNNXBMFYSA-N 289.762 3.549 0 50 CHAA C[C@@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)[C@@H]1O 239305970 GGCLDJYYOISOSI-ACJWMLNOSA-N 281.399 3.705 0 50 CHAA CC[C@@H](Nc1nc(C)nc2onc(C)c12)c1cccs1 95354470 YWKSACHLFNGKGR-SNVBAGLBSA-N 288.376 3.859 0 50 CHAA C[C@H](c1cccc(CN(C)Cc2ccoc2)c1)N(C)C 823716269 GXWDYMDPNVGIOV-CQSZACIVSA-N 272.392 3.534 0 50 CHAA Cc1ccc(Sc2ccc(N3CCNCC3)cc2)c(C)c1 675050900 ZWSWQSDJGJPXHD-UHFFFAOYSA-N 298.455 3.864 0 50 CHAA O=C(Nc1ccnn1C1CCCC1)c1cccc2cc[nH]c12 742618250 WHHVRODVYWTRPR-UHFFFAOYSA-N 294.358 3.732 0 50 CHAA CS[C@@H]1CCC[C@@H]1N[C@H]1CCCc2nc(C)sc21 685939694 WSOISFYZZFTNCM-WCFLWFBJSA-N 282.478 3.703 0 50 CHAA CC(C)c1nc(CN[C@@H]2COCc3ccccc32)cs1 705573995 UPNYWOOKGINIFZ-OAHLLOKOSA-N 288.416 3.628 0 50 CHAA Cc1nc(Cc2nc(C3(Cl)CC3)cs2)cs1 585097997 GBQKLACODCLGBK-UHFFFAOYSA-N 270.810 3.727 0 50 CHAA CC(C)COc1ccc(C(=O)Nc2ccccc2)cc1 447483 FJIPNKGOTKQZCI-UHFFFAOYSA-N 269.344 3.974 0 50 CHAA CN(Cc1c(Cl)cncc1Cl)C1CCSCC1 215356672 AQAAERCWIAIIIY-UHFFFAOYSA-N 291.247 3.716 0 50 CHAA Cc1ccc(C(=O)CNc2cccc(Cl)c2)cc1 287441 VSOAYRFQTKQDCE-UHFFFAOYSA-N 259.736 3.943 0 50 CHAA O=C(Nc1ccon1)c1sc2cccc(F)c2c1Cl 13746930 WSUCVLKBKRZGKX-UHFFFAOYSA-N 296.710 3.934 0 50 CHAA N[C@@H]1CC[C@@H](n2ccnc2-c2cccc3ccccc23)C1 1857700400 BKOGFWKSCUGKOT-HUUCEWRRSA-N 277.371 3.756 0 50 CHAA c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1 275411 KFRUKJKGQSVNAD-UHFFFAOYSA-N 255.298 3.692 0 50 CHAA CSCCCN(C)Cc1cc(-c2ccccc2)no1 72159034 JSHDMYLGPBKWIV-UHFFFAOYSA-N 276.405 3.527 0 50 CHAA Cc1nn(-c2ccccc2)c(=S)n1-c1ccccc1 49181 YFJOVPCPKPSCCE-UHFFFAOYSA-N 267.357 3.701 0 50 CHAA Cc1cc2ccccc2nc1N1CC[C@@H](c2ccncc2)C1 2325790387 IACRKJCRXJOUPI-QGZVFWFLSA-N 289.382 3.932 0 50 CHAA Cc1cnn(-c2ccc(-c3cccc4[nH]ncc34)cc2)c1 2325855692 LFOSYSUVSKESLA-UHFFFAOYSA-N 274.327 3.724 0 50 CHAA Clc1ccc(OCCn2cnc3ccccc32)cc1 310966 WYJHITBILJDWSS-UHFFFAOYSA-N 272.735 3.769 0 50 CHAA CC[C@H]1CCCCN1C(=O)c1cc(Cl)ccc1OC 372617 ASRUPMZXUYWITP-LBPRGKRZSA-N 281.783 3.753 0 50 CHAA CCc1cccc(CC)c1NC(=O)OCCN(CC)CC 1590804 HEZUHPQEDLUTBB-UHFFFAOYSA-N 292.423 3.702 0 50 CHAA CCCCNCCOCCOc1cccc(C(C)C)c1 2981006 GJSNFIVZUBEBIU-UHFFFAOYSA-N 279.424 3.595 0 50 CHAA CCCN(CCC)[C@@H]1CCc2cccc(OC)c2C1 3650260 SPOMVKJPPZWHRF-OAHLLOKOSA-N 261.409 3.675 0 50 CHAA in-vitro CCC(=O)Nc1cccc(C(=O)Nc2cc(C)cc(C)c2)c1 6703438 GVCCPKXBYPAEHE-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2cccs2)c(C)c1 6731101 JQVFCESQHYSVMI-GFCCVEGCSA-N 259.374 3.856 0 50 CHAA Cc1cc(C(=O)NC(c2ccccc2)c2ccccc2)no1 7307823 SBIGVQFYKULMPM-UHFFFAOYSA-N 292.338 3.502 0 50 CHAA Cc1cc(Sc2nnc(C)s2)c2ccccc2n1 209974 FMVZKGYXMKDRSK-UHFFFAOYSA-N 273.386 3.854 0 50 CHAA FC(F)Oc1ccccc1-c1n[nH]c(=S)n1C1CC1 2788034 UXKVDOBHIWWNLU-UHFFFAOYSA-N 283.303 3.544 0 50 CHAA CCCNC(=O)NCc1cc(C)cc2c(C)c(CC)[nH]c12 71415582 CEKBRMJRFFIONK-UHFFFAOYSA-N 287.407 3.556 0 50 CHAA Cc1csc([C@@H](C)Nc2ncnc3sccc23)n1 32603496 XXRPEXWBMREUBP-MRVPVSSYSA-N 276.390 3.629 0 50 CHAA CC1=CCN(Cc2ccc(OCc3ccccn3)cc2)CC1 216133820 YSURXHQMGQOROQ-UHFFFAOYSA-N 294.398 3.813 0 50 CHAA C=Cc1cccc(CN2CCC([C@H](C)COC)CC2)c1 824332679 GWFVAHIHOSJKQZ-OAHLLOKOSA-N 273.420 3.824 0 50 CHAA Cc1cc(C(=O)N2CC[C@H](c3ccccc3)[C@@H](C)C2)co1 187406826 VUQSKELZAFACKM-GUYCJALGSA-N 283.371 3.854 0 50 CHAA COc1cccc2c(N[C@H](C)c3nccs3)ccnc12 193482770 BHWFOVYYYKEDNP-SNVBAGLBSA-N 285.372 3.873 0 50 CHAA CCc1ccc(NCc2ccc(OC)c(OC)c2)cc1 396334 KGKBDRWZJSBZMA-UHFFFAOYSA-N 271.360 3.878 0 50 CHAA CCC(C)(C)OC[C@H](O)CN1C(C)(C)CCCC1(C)C 8844702 VCCYUYTYCVNCQE-CQSZACIVSA-N 285.472 3.596 0 50 CHAA Cc1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)no1 13328689 BYBHLWXRWXWEQI-LBPRGKRZSA-N 286.375 3.772 0 50 CHAA Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2C)c1 299224 CQCGRILWVWERIG-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1nc([C@@H](C)Sc2nc3cc(F)ccc3s2)n[nH]1 918871829 MDABSIKCGDSWPC-ZCFIWIBFSA-N 294.380 3.715 0 50 CHAA CSc1ccc(CN[C@H](C)c2c(C)nn(C)c2C)cc1 253422973 ODKUFFQXYZSGOI-LLVKDONJSA-N 289.448 3.610 0 50 CHAA COc1ccccc1[C@@H]1CC(=O)Nc2cc(C)c(C)cc21 36522 ZHTYOISLJWAJCL-AWEZNQCLSA-N 281.355 3.786 0 50 CHAA CCCCOC(=O)c1ccccc1NC(=O)c1ccccc1 1777853 JKXRPCRAOKYBFH-UHFFFAOYSA-N 297.354 3.896 0 50 CHAA CN(CC1CC1)[C@@H](c1ccccc1)c1ccccn1 126974349 FWAYZCCNBZXXRD-KRWDZBQOSA-N 252.361 3.513 0 50 CHAA Cc1cc(C)cc(OCC(=O)N[C@@H](C)c2ccccc2)c1 29110 MOTGXWMYGNTTBS-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)c1ccc(O)cc1 131815 CUFGLLCXIHPGKQ-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA CCOc1ccc(-c2nnc(S)n2-c2ccccc2)cc1 181565 GOPNKHVJOUIIHF-UHFFFAOYSA-N 297.383 3.622 0 50 CHAA CCn1c(NCc2cccs2)nc2ccccc21 196192 LCRDMJORNGCEFL-UHFFFAOYSA-N 257.362 3.730 0 50 CHAA Cc1nc2cc(-c3ccc(F)cc3)nn2c(C)c1Cl 280196 CGCRNAVIRBBLBO-UHFFFAOYSA-N 275.714 3.806 0 50 CHAA NC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1Cl 436804 REJKVUYQJCCCOL-ZDUSSCGKSA-N 295.169 3.751 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(C)cn2)C1(C)C 448544 NAGQIYUNSNZTJQ-TZMCWYRMSA-N 258.365 3.567 0 50 CHAA CCOCCOC(=O)Nc1cccc(Cl)c1Cl 2172179 QYWSAXRXVKCYDK-UHFFFAOYSA-N 278.135 3.578 0 50 CHAA C[C@@H](c1ccc(-c2nccc3ncccc23)cc1)N(C)C 2356137255 UYPLYEQEDAANQO-ZDUSSCGKSA-N 277.371 3.919 0 50 CHAA Cc1sc2ncnc(N3CCC[C@@H](C)C3)c2c1C 2876400 DKLFDWKNQKSJAS-SECBINFHSA-N 261.394 3.544 0 50 CHAA CC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1 2884534 BFOMMUFRGMPVIF-UHFFFAOYSA-N 283.331 3.597 0 50 CHAA O=C(Nc1ccc(Cl)nc1)c1ccc(Cl)cc1 4106369 FOYOGIUAMYSVIT-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA in-vitro CC(C)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 6747670 SZGCEZNHRYQMNM-AWEZNQCLSA-N 283.371 3.646 0 50 CHAA Cc1cc(C)cc(NC(=O)CCc2ccc3c(c2)OCO3)c1 10754979 CDLLJKXGEPTMKB-UHFFFAOYSA-N 297.354 3.603 0 50 CHAA O=c1cc(-c2ccc(Cl)cc2)nc(Nc2ccccc2)[nH]1 9264683 NSBKZQHAKRFENW-UHFFFAOYSA-N 297.745 3.834 0 50 CHAA Cc1ccc(C2=C[C@H](c3ccccc3)n3ncnc3N2)cc1 100486034 OZJZEAJMAKJHAP-QGZVFWFLSA-N 288.354 3.643 0 50 CHAA C[C@H](c1ccc(-c2nc3ccccc3[nH]2)cc1)N(C)C 55326733 CVNNZTGCDQHKLC-GFCCVEGCSA-N 265.360 3.853 0 50 CHAA COc1ccc(Cl)cc1[C@H](CC(=O)O)c1ccccc1 36177807 RQSTYDCJVRNKDH-CYBMUJFWSA-N 290.746 3.955 0 50 CHAA O=C(OCc1nc(C2CC2)cs1)C1=CCCCCC1 127441651 PZJXGKNLZXPIGM-UHFFFAOYSA-N 277.389 3.954 0 50 CHAA O=C(NC[C@H]1C[C@H]2C=C[C@H]1C2)C12CC3CC(CC(C3)C1)C2 225387617 XHWVXMNCTVVAFH-OCGHMNHXSA-N 285.431 3.531 0 50 CHAA CCCc1ncc(-c2cc(OC(F)(F)F)ccc2O)[nH]1 426627799 NJSRQHHAJRFYQF-UHFFFAOYSA-N 286.253 3.633 0 50 CHAA CCC(C)(C)OC(=O)[C@@H](c1ccccc1)N1CCCCC1 96026466 BFASQKAMTBYOSD-MRXNPFEDSA-N 289.419 3.945 0 50 CHAA COCC[C@@H]1CCCCN1Cc1ccc2cc(O)ccc2c1 97743576 SBCQZMMNNVCXKW-SFHVURJKSA-N 299.414 3.936 0 50 CHAA COc1cccc(-c2cc(F)ccc2F)c1OC 725263908 AXSOWNPVYVJDJN-UHFFFAOYSA-N 250.244 3.649 0 50 CHAA COC(=O)Nc1cccc(NC2CC(OC(C)(C)C)C2)c1 272634353 NNQZPNMMNRTAIE-UHFFFAOYSA-N 292.379 3.623 0 50 CHAA COc1cc(Cl)ccc1-c1ccc(CC(=O)O)cc1 74938282 YMWMOVWNRDSQRK-UHFFFAOYSA-N 276.719 3.643 0 50 CHAA in-vitro Cc1c(NC2Cc3ccccc3C2)cnn1C1CCCC1 193387613 CKHBLCLQCBCMIE-UHFFFAOYSA-N 281.403 3.886 0 50 CHAA CCCCNCCCCOc1ccc(Cl)cc1 2901501 GJMCASSEPNMOAL-UHFFFAOYSA-N 255.789 3.889 0 50 CHAA CC(C)N(C(=O)c1ccc(Br)cc1)C(C)C 3195777 ZRHGXOKPARSBQA-UHFFFAOYSA-N 284.197 3.708 0 50 CHAA in-vitro Cc1ncc(Cl)c(NC(C)(C)CN2CCCCCC2)n1 1704315379 BIAAOMFUBXKVTO-UHFFFAOYSA-N 296.846 3.505 0 50 CHAA Nc1csc(C(c2ccccc2)c2ccccc2)n1 5073704 DUUZMBXMNDQVIX-UHFFFAOYSA-N 266.369 3.906 0 50 CHAA Cc1ccccc1CC[C@@H]1CCCN(C(=O)C2CC2)C1 12056562 IAPWRYXPPDYBPH-HNNXBMFYSA-N 271.404 3.576 0 50 CHAA CCOCCn1c(COc2ccccc2)nc2ccccc21 13146858 KDTWEOKINZTFPX-UHFFFAOYSA-N 296.370 3.652 0 50 CHAA C[Si](C)(C)[C@H]1CC1(Br)Br 169837253 CUMKMMOJPKDAIN-YFKPBYRVSA-N 272.056 3.585 0 50 CHAA COc1cc(OC)cc(-c2nc3ccccc3s2)c1 163332 PUMQIHKLYVQPMM-UHFFFAOYSA-N 271.341 3.981 0 50 CHAA O=C(c1ccncc1)N(Cc1ccccc1)c1ccccc1 1052052 NWPIKAHWPNWLIG-UHFFFAOYSA-N 288.350 3.929 0 50 CHAA C[C@@H](C(=O)N[C@H]1CCCc2ccccc21)c1cccc(O)c1 929201933 WBNNUDZKSLUCLD-ACJLOTCBSA-N 295.382 3.690 0 50 CHAA c1ccc(Nc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)cc1 1875381159 LZWBCQYGRFHEGZ-WIYYLYMNSA-N 294.398 3.903 0 50 CHAA Cc1cc(-c2cc(C)c3ncccc3c2)cnc1O 1875341624 ADLFBOLLNJENHO-UHFFFAOYSA-N 250.301 3.619 0 50 CHAA CC(C)(C)SCC(=O)N1CCCc2cc(Cl)cnc21 1775997540 GNUQZPKGQGEZHK-UHFFFAOYSA-N 298.839 3.546 0 50 CHAA c1cc2c(c(-c3ccc4ccccc4n3)c1)CCNC2 71759621 LPZCNZJMRYSRAK-UHFFFAOYSA-N 260.340 3.548 0 50 CHAA Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 261863 DWJFTFVMQOCWNR-UHFFFAOYSA-N 280.352 3.623 0 50 CHAA Cc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 357390 AWUQSEUMFGWOOV-HOTGVXAUSA-N 251.329 3.737 0 50 CHAA Oc1ccc(CNc2ccc(Br)cc2)cc1 397715 KEDJXSZRXNHXCY-UHFFFAOYSA-N 278.149 3.767 0 50 CHAA CCN(Cc1ccccc1)C(=O)Nc1ccc(OC)cc1 398767 HCMHWGJCZNMVCU-UHFFFAOYSA-N 284.359 3.749 0 50 CHAA COc1ccccc1NC(=O)c1ccc(C)cc1Cl 458141 MTRDTTWIIMIQGB-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1cccc(C(=O)Nc2ccc(Cl)cc2F)c1 461451 RZTVQENFOHEUHJ-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA COc1ccc2[nH]c3c(C)cc(C=O)c(C)c3c2c1 1727094 CPXAGPKGSHRHIO-UHFFFAOYSA-N 253.301 3.759 0 50 CHAA CN(C)CCCOC(=O)c1sc2ccccc2c1Cl 2463099 HUFMZPMTGRJNFM-UHFFFAOYSA-N 297.807 3.663 0 50 CHAA Cc1ccn2c(C(=O)c3ccc(Cl)cc3)cnc2c1 4024561 CKXLDTVCXCLZQJ-UHFFFAOYSA-N 270.719 3.527 0 50 CHAA Cc1ccc(C)c2c1CC[C@]13CC=CC[C@@]21COC3 101037655 JKFOXPBVTPANDP-ZWKOTPCHSA-N 254.373 3.854 0 50 CHAA Cc1cccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)c1 9090130 ZOCGSIFTWWTVMK-UHFFFAOYSA-N 285.391 3.719 0 50 CHAA CSc1ccc(CN(C)C[C@H](O)c2ccccc2)cc1 23280364 RBIIRMRDFYETDX-KRWDZBQOSA-N 287.428 3.574 0 50 CHAA COc1cccc(Oc2ccc(NC(=O)C3CC3)cc2)c1 24156 ISTCAWFMNVHHRU-UHFFFAOYSA-N 283.327 3.836 0 50 CHAA O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1Cl 1002675 IMOLJAKCXLLJCK-UHFFFAOYSA-N 290.706 3.713 0 50 CHAA CO[C@H](C)c1ccc(-c2nccc(NC(C)C)n2)cc1 215477581 YMNXQDLNUIIEQY-GFCCVEGCSA-N 271.364 3.671 0 50 CHAA COc1cc(C)c(CN(C)Cc2cnccn2)cc1C(C)C 215354205 KUYUQAFAHIQFBT-UHFFFAOYSA-N 299.418 3.549 0 50 CHAA C[C@@H](c1ccncc1)N(C)C(=O)C[C@@H](C)c1ccccc1 299275520 KTMHWIFTYWVCBZ-CABCVRRESA-N 282.387 3.795 0 50 CHAA C[C@H](CN(C)Cc1cccc(F)c1)c1nccs1 183975744 YGJVOFZXRSGYRW-LLVKDONJSA-N 264.369 3.518 0 50 CHAA O=C1CCc2c1cc(Br)cc2C(F)(F)F 225065655 OBGVLJCUBVFJHZ-UHFFFAOYSA-N 279.055 3.597 0 50 CHAA CN(C(=O)c1cc2ccccc2s1)C1CCSCC1 222545464 NVZJGIPKSGTZPR-UHFFFAOYSA-N 291.441 3.869 0 50 CHAA Cc1ccc([C@H](C)CCN2CCC(c3cc[nH]n3)CC2)o1 97505379 LWNFWXMYJVFGOQ-CYBMUJFWSA-N 287.407 3.684 0 50 CHAA CO[C@H]1CCN(Cc2ccc(-c3cccc(C)c3)cc2)C1 97674384 DLHJTJDFBUBPOR-IBGZPJMESA-N 281.399 3.883 0 50 CHAA Nc1c(Cl)ccc(Br)c1OC(F)(F)F 263624021 MRENOKAAGOSENU-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CC(C)[C@@H](c1ccccc1)c1nnc(-c2ccccn2)o1 1341328293 ICUDYKTVZFGXCJ-HNNXBMFYSA-N 279.343 3.920 0 50 CHAA Cc1ccc(Cl)c(OCCN2CCCCC2)c1 5024107 LCMNWGKGKALUJF-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA CCOc1ccc(/C=C(/C(=O)O)c2ccccc2)cc1 5175344 LKSIQMGQBZITQK-FOWTUZBSSA-N 268.312 3.711 0 50 CHAA CCCCc1ccc(NC(=O)c2cc(C)on2)cc1 13326514 VCVDQHUHOKQECU-UHFFFAOYSA-N 258.321 3.578 0 50 CHAA O=Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1 15424303 LQDRVCCWVXZXRO-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2c(C)cccc2C)c1 16578880 JWHLNNQYLZSOIB-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA Cc1cnccc1CN1CCCC[C@@H]1c1nccs1 295011461 ZHXKVTAZGBGUHQ-CQSZACIVSA-N 273.405 3.574 0 50 CHAA Cc1cc2ccncc2cc1-c1cccc2c1OCCO2 2325855125 IXDUFTAYZYIBIZ-UHFFFAOYSA-N 277.323 3.981 0 50 CHAA Fc1ccc2oc(N3CCC[C@@H]4CCC[C@H]43)nc2c1 246230242 SAKGENMTEVQTBG-GXFFZTMASA-N 260.312 3.736 0 50 CHAA Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 56397 KWZYIAJRFJVQDO-UHFFFAOYSA-N 266.127 3.807 0 50 CHAA in-vitro O=C(Nc1nc(-c2ccco2)cs1)c1ccccc1 137610 JMNUFQIEQYEQSD-UHFFFAOYSA-N 270.313 3.655 0 50 CHAA Cc1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1 137674 VQKBQONVGVYFCF-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA CCCC(=O)Nc1c(C)c(CC)nc2ccccc12 285623 WHIAHLRDVNSAKJ-UHFFFAOYSA-N 256.349 3.844 0 50 CHAA O=C(NCc1cccs1)Nc1ccc(Cl)cc1 413876 ZSFZIHMLIMWVNE-UHFFFAOYSA-N 266.753 3.723 0 50 CHAA OCc1ccc(OCc2ccccc2F)c(Cl)c1 461797 NPUHRPGLLGBQKP-UHFFFAOYSA-N 266.699 3.550 0 50 CHAA Cc1cc(C(=O)Nc2ccccc2Cc2ccccc2)no1 1055285 KNDVOAMVMMCGKC-UHFFFAOYSA-N 292.338 3.826 0 50 CHAA Cc1cc(NC(=O)Cn2cnc3ccccc32)ccc1Cl 6702863 HIYXDQHYZMGSBV-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA C[C@H]1CC[C@H](c2nc(-c3cccc(Cl)c3F)no2)O1 225605032 IARPDIMHDJATGA-OIBJUYFYSA-N 282.702 3.769 0 50 CHAA Cc1noc(-c2ccccc2NC(=O)c2ccccc2C)n1 22457739 YRPWNZCAIVRMSZ-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA O=C(Nc1cccc(CN2CCCCC2)c1)[C@H]1CC=CCC1 27141033 KQVYKRADTRNOSW-KRWDZBQOSA-N 298.430 3.967 0 50 CHAA O=C(NC1CCCCC1)c1c(F)cccc1Cl 143274 YEMPJHXJISRPNO-UHFFFAOYSA-N 255.720 3.542 0 50 CHAA O=c1cc(-c2ccccc2)nc(Nc2ccc(Cl)cc2)[nH]1 36077490 JVAZCDWVZTUYGV-UHFFFAOYSA-N 297.745 3.834 0 50 CHAA Cc1ccsc1-c1nccn1CCc1ccco1 71774828 CFPFFYVWUIIGIM-UHFFFAOYSA-N 258.346 3.756 0 50 CHAA CO[C@H](C)c1cccc(-c2ncc(C(=O)O)cc2Cl)c1 215883398 APTGPHAERSUCBP-SECBINFHSA-N 291.734 3.808 0 50 CHAA CN(C)c1nc(Nc2cccc(F)c2)nc2ccccc12 41146914 QJWNJEPUYBMASR-UHFFFAOYSA-N 282.322 3.579 0 50 CHAA COc1cc2c(cc1OC)N=C(C)N(c1ccccc1)C2 96027777 OZXKJZVLMANKHP-UHFFFAOYSA-N 282.343 3.774 0 50 CHAA C[C@H](O)c1cccc(-c2ccc(F)c(Cl)c2)n1 96180545 RVJOPCKQIHBUSX-QMMMGPOBSA-N 251.688 3.594 0 50 CHAA CC1(C)CN(C(=O)Nc2ccccc2)Cc2ccccc2O1 289822249 SAMLGCAMJJNJHX-UHFFFAOYSA-N 296.370 3.892 0 50 CHAA O=C(c1ccc2ncccc2c1)N1CC2(CCC2)[C@H]1C1CC1 291020612 DHOGRLDEQJDYPG-QGZVFWFLSA-N 292.382 3.640 0 50 CHAA Cc1ccc2c(-c3ccc(NC4CC4)nn3)cccc2n1 97772933 VRWJACMSHUOAKU-UHFFFAOYSA-N 276.343 3.575 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)CCC[C@H]12 257346346 YOGRGJCUTNCLJZ-AJXUQBSVSA-N 292.463 3.751 0 50 CHAA C1=CC[C@@H](CN2CCCC[C@H]2c2cccnc2)CC1 299872744 CIBSHJVEIGZLPS-WBVHZDCISA-N 256.393 3.965 0 50 CHAA CCOc1ccc(Br)cc1C(F)F 585661690 ICFZUIJAPOTICV-UHFFFAOYSA-N 251.070 3.785 0 50 CHAA O=C(Nc1ccncc1)N1CCCC[C@H]1c1ccccc1 274000247 ZQYOOIFXYBXHSQ-INIZCTEOSA-N 281.359 3.841 0 50 CHAA Cc1cc(C)c(OCCCSc2ncccn2)c(C)c1 5013410 HGCXBDAZMDLOJA-UHFFFAOYSA-N 288.416 3.963 0 50 CHAA Cc1cc(C(=O)N[C@H](C)CCc2ccccc2)c(C)o1 13328576 VOPYZEAMKPUNIK-GFCCVEGCSA-N 271.360 3.648 0 50 CHAA C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)o1 1802982 FXWUXRZCDZXZNE-QPJJXVBHSA-N 295.367 3.937 0 50 CHAA COc1cccc(CNc2ccc3c(c2)CCC3)c1 280603 IGRDWHBHFLHIQF-UHFFFAOYSA-N 253.345 3.796 0 50 CHAA aggregator COc1ccc([C@@H](O)c2ccc(Br)cc2)cc1 12404957 ILXXSHMWZINGOT-AWEZNQCLSA-N 293.160 3.539 0 50 CHAA in-vitro O=C(Nc1ccc(Cl)nc1)N1C[C@@H]2CCCCCC[C@@H]21 1875262257 RLHGCTLTIWOPEN-AAEUAGOBSA-N 293.798 3.922 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)[nH]c2cc(N)ccc12 40448267 OYXBHEIHHDRPMU-UHFFFAOYSA-N 280.327 3.594 0 50 CHAA in-vitro Cc1ccc(NC(=O)COc2ccc(Cl)cc2)c(C)c1 47636 VIOBIOSNGFTJAL-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1 219773 PCECYNZZWBVHNL-UHFFFAOYSA-N 288.730 3.688 0 50 CHAA Cc1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1C 3097290 VWYJCKFOLRKAAP-KDOFPFPSSA-N 285.387 3.619 0 50 CHAA COc1c(C)cnc(CN2CCCc3ccccc3C2)c1C 498921088 ASDWZZCQPRGTRZ-UHFFFAOYSA-N 296.414 3.655 0 50 CHAA CC1(C)CCc2ccccc2[C@H](NC[C@@H]2[C@H]3CCOC[C@H]32)C1 2325875522 UZRXHISSSFHPHB-NCXUSEDFSA-N 299.458 3.962 0 50 CHAA CC1=C(CCN2CCC[C@H](CO)C2)C(C)(C)CCC1 213820 DEDIZRGGKALFSE-HNNXBMFYSA-N 265.441 3.607 0 50 CHAA CC(C)C[C@H](C)NC(=O)Nc1ccc(Cl)cc1 398190 DVPPXCXCGJFRLF-JTQLQIEISA-N 254.761 3.896 0 50 CHAA O=C(NC(=S)Nc1cccc(Cl)c1)C1CCCCC1 586839 GBGXWANGAOXFLN-UHFFFAOYSA-N 296.823 3.733 0 50 CHAA CCCCOCCCNC(=O)[C@H](CC)c1ccccc1 2739424 ICTZQYXREBEBHG-MRXNPFEDSA-N 277.408 3.503 0 50 CHAA Cc1cc(C)cc(C(=O)NCCCc2ccccc2)c1 2845531 YAJZXSKKMRAYKN-UHFFFAOYSA-N 267.372 3.666 0 50 CHAA COc1cccc(-c2noc([C@H](C)Oc3ccccc3)n2)c1 4782898 WHNOEBITPIKOGD-LBPRGKRZSA-N 296.326 3.885 0 50 CHAA COc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1 6323302 MQJKBXXEOQLGTH-UHFFFAOYSA-N 289.335 3.625 0 50 CHAA CC(=O)Nc1cccc(NC(=O)Nc2ccccc2C)c1 6725648 WFEWFUFQEFNMCD-UHFFFAOYSA-N 283.331 3.597 0 50 CHAA CC1(C)[C@H](N[C@@H]2CCN3CCCC[C@@H]23)C[C@@H]1c1ccccc1 222271697 BHQPCLLXCJPZFZ-AKHDSKFASA-N 298.474 3.785 0 50 CHAA CCc1cn[nH]c1[C@H]1CCCN(Cc2ccc(C)cc2C)C1 20781368 IMUZFWJHEOFWSL-SFHVURJKSA-N 297.446 3.969 0 50 CHAA O=C(c1ccncc1Cl)N1CCCC12CCCCC2 330032899 UFHLTAKLPVOKQM-UHFFFAOYSA-N 278.783 3.674 0 50 CHAA CCC[C@H](NC(=O)CC[C@@H]1CCCCO1)c1ccccc1 171826847 SFVZRHPQVCEKTB-IRXDYDNUSA-N 289.419 3.993 0 50 CHAA CCc1ncc(CN2CCC[C@H](c3cccc(C)c3)C2)cn1 215176956 XYDPYKPOWZPBCD-SFHVURJKSA-N 295.430 3.727 0 50 CHAA CCCCN(CC)[C@H](C)c1nc(Cc2ccccc2)no1 132610328 IMJNYKRAJNIWRB-CQSZACIVSA-N 287.407 3.843 0 50 CHAA CC[C@@H](NC(=O)c1ccc2oc(C)cc2c1)c1nc(C)c[nH]1 91269972 GXSBXZAVNICIIP-CQSZACIVSA-N 297.358 3.654 0 50 CHAA CC(C)(C)OC(=O)NCc1ccc(F)cc1Cl 261494127 QNDVAKYIAUNMPO-UHFFFAOYSA-N 259.708 3.504 0 50 CHAA Cc1onc(-c2ccc(F)cc2)c1Br 1554647837 PJCAGUIADADNCS-UHFFFAOYSA-N 256.074 3.552 0 50 CHAA COc1cccc([C@@H](C)C(=O)Nc2nc(C(C)C)co2)c1 637637992 SBWWXSIMIMHEGP-LLVKDONJSA-N 288.347 3.549 0 50 CHAA CC(C)[C@H](F)C(=O)N1CC2(CCCC2)c2ccccc21 784129313 PHCRDFKDIDFAMW-HNNXBMFYSA-N 275.367 3.839 0 50 CHAA c1coc(CNCCOc2ccc3ccccc3c2)c1 3460899 VAIZTFPUWIDUMA-UHFFFAOYSA-N 267.328 3.601 0 50 CHAA Brc1ccc(Br)c2scnc12 141328227 JHYJLVIHMPWLBG-UHFFFAOYSA-N 292.983 3.821 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2C=O)cc1OC 12404981 JXYVAHNOHCVCED-UHFFFAOYSA-N 281.311 3.665 0 50 CHAA in-vitro C[C@@H](NC(=O)Nc1ccccc1)c1ccc(F)cc1 18173492 ANJYMNNYBCWELY-LLVKDONJSA-N 258.296 3.708 0 50 CHAA C=CC(=O)NCc1cccc(Oc2ccccc2Cl)c1 1875375776 IDOJEGALMXWSIP-UHFFFAOYSA-N 287.746 3.935 0 50 CHAA Fc1cccc(CCNCc2c[nH]c3ccccc23)c1 23634730 RJUSNZQECRJRKH-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA O=c1oc(-c2cccs2)nc2ccc(Cl)cc12 189003 SUOQHPFHBWXBSL-UHFFFAOYSA-N 263.705 3.570 0 50 CHAA c1ccc(N2CCN(C3CCCCCCC3)CC2)cc1 219975 GTOSNJIMSXLLHI-UHFFFAOYSA-N 272.436 3.922 0 50 CHAA O=C(Nc1cccc(F)c1)[C@H]1C[C@H]1c1ccccc1 236356 NQRCLKGRUZQTRB-GJZGRUSLSA-N 255.292 3.568 0 50 CHAA Cc1ccc(C)c(OCC(=O)N[C@H](C)c2ccccc2)c1 316792 KNSRFRBOOPEPPY-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA Cc1ccc(-c2csc(NC(=O)C3CC3)n2)c(C)c1 433921 TZSKAIXHEMSXRL-UHFFFAOYSA-N 272.373 3.775 0 50 CHAA Cc1ccc(C)n1NC(=O)c1ccc(C(C)(C)C)cc1 479788 KGZCHIBWVVZUTN-UHFFFAOYSA-N 270.376 3.786 0 50 CHAA Fc1cccc(Cl)c1CNc1ccc2c(c1)OCO2 576430 BBPXRUBDZPGZAF-UHFFFAOYSA-N 279.698 3.820 0 50 CHAA c1ccc([C@@H]2CCc3nnc(C4CCC4)n3CC2)cc1 2356167321 XCTSZBUOWDGPAE-CQSZACIVSA-N 267.376 3.666 0 50 CHAA O=C(O)c1ccc(N=Cc2ccc(Cl)cc2)cc1 3122947 XTGYZPWVGUMIHQ-UHFFFAOYSA-N 259.692 3.789 0 50 CHAA CC(C)Oc1ccc(C(=O)NCCCc2ccccc2)cc1 6743871 IQMIEADLPKBBCQ-UHFFFAOYSA-N 297.398 3.836 0 50 CHAA FC(F)(F)c1ccc2c(Cl)nc(Cl)nc2c1 64034391 PRJBXUBPUYNFQF-UHFFFAOYSA-N 267.037 3.955 0 50 CHAA C[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 124085096 BXPLVMYBFSKQHM-JUFZMCDQSA-N 291.341 3.696 0 50 CHAA Cc1ccc(NC(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)cc1C 72156520 KANAYWKYINGCSR-MDBPOYHNSA-N 284.403 3.813 0 50 CHAA CCC(CC)(CC)NC(=O)Nc1ncc(C)s1 174514269 ZIQJQBQKFZWVBI-UHFFFAOYSA-N 255.387 3.542 0 50 CHAA Cc1cccc(C)c1[C@H](OCCN(C)C)c1ccccc1 44559814 MDOKGWJPAAPILV-LJQANCHMSA-N 283.415 3.971 0 50 CHAA COc1ccc(O)c(-c2ccc(F)c3cccnc23)c1 426420275 VFFWKSCPSLWPQF-UHFFFAOYSA-N 269.275 3.755 0 50 CHAA CCN(Cc1ccc(OC(C)C)c(CO)c1)C1CCCC1 823070906 BJPBLTWSXKBWBV-UHFFFAOYSA-N 291.435 3.731 0 50 CHAA c1ccc([C@H]2CCCC[C@@H]2Nc2cnccn2)cc1 1616182977 ROTSOFSYNUPHPS-CABCVRRESA-N 253.349 3.615 0 50 CHAA CCCc1cc(C(=O)N2CCC(C)CC2)cs1 16603630 DHGNIASBJAVDMU-UHFFFAOYSA-N 251.395 3.573 0 50 CHAA FC(F)(F)Oc1ccc(Br)c2[nH]ccc12 169725919 JMRYMSXORBJNKW-UHFFFAOYSA-N 280.043 3.829 0 50 CHAA CC(C)c1ocnc1C(=O)N1CC[C@H]1c1ccc(F)cc1 1857686290 PINUYRUOOIBGQK-ZDUSSCGKSA-N 288.322 3.524 0 50 CHAA CC[C@H](C)NC(=O)Cc1coc2cc(C)c(Cl)cc12 4868365 XJCOUNHDJCXLEM-JTQLQIEISA-N 279.767 3.852 0 50 CHAA Cc1noc(C(C)C)c1C(=O)Nc1ccc(C(C)C)nc1 928620933 DASYWVCJGHQYSE-UHFFFAOYSA-N 287.363 3.877 0 50 CHAA C[C@@H]1Cc2cc([C@H](N)CCc3ccccc3)ccc2O1 22078697 VUEKMEXVKPGTAQ-CXAGYDPISA-N 267.372 3.643 0 50 CHAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccnc1 51409 CKYYJTFNFCOQCW-UHFFFAOYSA-N 299.330 3.597 0 50 CHAA O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1 27165 LEVTWCPGXIVKEH-UHFFFAOYSA-N 297.373 3.921 0 50 CHAA in-vivo O=C(Cc1cccs1)N1CCC(Cc2ccccc2)CC1 30520 VTVHFCONMFSZDV-UHFFFAOYSA-N 299.439 3.772 0 50 CHAA O=C1N[C@@H](c2ccc(Cl)c(Cl)c2)Nc2ccccc21 94610 CSVDZWZDDOQYLU-ZDUSSCGKSA-N 293.153 3.848 0 50 CHAA CCOC(=O)c1c(OCC)[nH]c2c1cc(O)c1ccccc12 280801 NGUJCLQFUIRSTR-UHFFFAOYSA-N 299.326 3.602 0 50 CHAA COc1cccc(Oc2coc3cc(OC)ccc3c2=O)c1 465275 OJDGTKVHGHGCQR-UHFFFAOYSA-N 298.294 3.603 0 50 CHAA biogenic COCc1nc2ccccc2n1Cc1cccc(C)c1 572701 YKHYUHITKZMWDP-UHFFFAOYSA-N 266.344 3.539 0 50 CHAA COCc1nc2ccccc2n1[C@@H](C)c1ccccc1 617149 RSWSCPMNWHZIAX-ZDUSSCGKSA-N 266.344 3.792 0 50 CHAA CCOC(=O)c1cnc2ccc(Cl)cc2c1Cl 1391834 BSSNTDZRVNQGDF-UHFFFAOYSA-N 270.115 3.718 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc(C(=O)O)cc1 1753462 UZFADCWJIJZPRF-UHFFFAOYSA-N 284.315 3.591 0 50 CHAA CCN(C(=O)OCCNc1ccccc1)c1ccccc1 2167596 KUURGAUYDVZHDK-UHFFFAOYSA-N 284.359 3.762 0 50 CHAA CCc1cc(OCCSc2ncccn2)ccc1Cl 2845228 OZTFOELXYUFVAA-UHFFFAOYSA-N 294.807 3.864 0 50 CHAA COc1ccccc1NC(=O)/C(C)=C/c1ccccc1 4672711 ODXOTQBSTGXYIQ-OUKQBFOZSA-N 267.328 3.737 0 50 CHAA CC(C)Cn1c(S)nnc1-c1cccc(Cl)c1 5977037 NPNVFRBBSDZLNK-UHFFFAOYSA-N 267.785 3.543 0 50 CHAA COc1ccc(-c2c(C)oc3c(C)c(O)ccc3c2=O)cc1 6383544 FFIZRCKNCPPQNH-UHFFFAOYSA-N 296.322 3.791 0 50 CHAA biogenic CC(C)COc1ccc(C(=O)n2cnc3ccccc32)cc1 6697145 WUXDZRXHABEXBG-UHFFFAOYSA-N 294.354 3.760 0 50 CHAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(C)c(C)c1 6741284 JCDXEUFEJNVAFJ-GFCCVEGCSA-N 286.375 3.653 0 50 CHAA Cc1nc2ccccc2c(O)c1CN1CCCC[C@@H]1C 8700824 JJXANMHQTDJDOF-LBPRGKRZSA-N 270.376 3.623 0 50 CHAA O=Cc1ccc2c(ccn2Cc2ccccc2F)c1 15424301 JQELACSLNFEYHB-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(F)c(F)c1F 16651953 GBYAJJKNXQILEU-UHFFFAOYSA-N 279.261 3.919 0 50 CHAA FC(F)(F)Oc1ccc(Br)c2ncccc12 38537334 KAZNMBQBMIYTGM-UHFFFAOYSA-N 292.054 3.896 0 50 CHAA CC[C@H](NCc1cnc(N(C)C)s1)c1cccs1 77507262 NZLITWYBERDCLX-NSHDSACASA-N 281.450 3.512 0 50 CHAA Cc1ccsc1-c1ccc(OCCn2ccnc2)cc1 96161405 BYTFKPJKEWOVLN-UHFFFAOYSA-N 284.384 3.999 0 50 CHAA Cc1noc(C)c1CCN[C@@H]1CCC[C@@H](C(F)(F)F)C1 129793682 DFPONRXTYWAOFY-VXGBXAGGSA-N 290.329 3.545 0 50 CHAA c1cncc(CN[C@@H]2CC3(CCC3)Oc3ccccc32)c1 176636744 VHIMWFDRLBRGBF-MRXNPFEDSA-N 280.371 3.618 0 50 CHAA CCOC(=O)[C@@H]1CCC[C@@H](CN(C2CC2)[C@H](C)C(C)C)C1 225386516 BERZTNXWTQQVHJ-BZUAXINKSA-N 295.467 3.865 0 50 CHAA CC[C@H](C(=O)O)N(CC)Cc1ccc2ccccc2c1 262373621 KIQQITDHRYRWOK-MRXNPFEDSA-N 271.360 3.525 0 50 CHAA C[C@H](Sc1nc2cc(Cl)cnc2[nH]1)c1cccnc1 341552491 UKYOMIYRZUSLAU-QMMMGPOBSA-N 290.779 3.860 0 50 CHAA CCc1occc1-c1nc([C@H]2CCOc3ccccc32)no1 346540245 XPHVTKWZKFTJOW-LBPRGKRZSA-N 296.326 3.806 0 50 CHAA CC1(C)C[C@@H](c2nc(CC3CC3)no2)c2ccccc2O1 417264652 AHXCTLHPNHVMSU-CYBMUJFWSA-N 284.359 3.715 0 50 CHAA CNc1ccccc1CNC(C)(C)c1ccccc1 585137128 JQQJRXZAZMRCLL-UHFFFAOYSA-N 254.377 3.753 0 50 CHAA Cc1cc(Cl)nc(NCCc2c[nH]c3ccccc23)n1 1160775189 DKCOQVMZZQVINK-UHFFFAOYSA-N 286.766 3.574 0 50 CHAA Cc1nc2c(C)csc2c(=N[C@@H](C)c2cccc(O)c2)[nH]1 1875354360 FONXAODGWBCTLZ-JTQLQIEISA-N 299.399 3.609 0 50 CHAA Clc1cccc2cc(OC[C@@H]3C[N@@]3C3CCC3)cnc12 1875380433 OVWSCVWEYVTWCR-DJJJIMSYSA-N 288.778 3.504 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2cccc(Cl)c2)c1 141543 NEMGOMCKIMHXJZ-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA O=C(Nc1cccc(F)c1)N1CCCc2ccccc21 318942 LZRLIPGITQKTAY-UHFFFAOYSA-N 270.307 3.810 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)c2nn(C)cc2Cl)cc1 468133 OQAZIPJMKJOVQC-SNVBAGLBSA-N 291.782 3.839 0 50 CHAA CO[C@H](C)c1cccc(-c2ccc(CN(C)C)cc2CO)c1 2356143434 HQDSFWFJTWMPIO-CQSZACIVSA-N 299.414 3.615 0 50 CHAA COc1ccc(C)cc1NC(=O)CCCc1ccccc1 2878235 BOBDKDFYUMCJQZ-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA CCn1c(CN(C)C2CCCCC2)nc2ccccc21 4386062 PQWDSFXZRGXNHV-UHFFFAOYSA-N 271.408 3.821 0 50 CHAA C(=C\COCc1ccccc1)\COCc1ccccc1 4977121 SHOJWWNYFPQUHH-FPLPWBNLSA-N 268.356 3.976 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Cc1cccc(C)c1 6698743 LUSNEBULMMPSFI-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CCCCc1ccc(NC(=O)c2c(Cl)cnn2C)cc1 6700345 UXWGAXVMJQRSDV-UHFFFAOYSA-N 291.782 3.668 0 50 CHAA CC/C=C(\C)CN1CCN(c2ccnc3ccccc23)CC1 65427782 YNYBUYYWGXNUPX-OMCISZLKSA-N 295.430 3.713 0 50 CHAA CC(C)c1ccc(CNC(=O)c2nc3ccccc3[nH]2)cc1 96158 VMRBSMYENMYSAM-UHFFFAOYSA-N 293.370 3.616 0 50 CHAA CCOc1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1 147151 KMWVITLVGHFHLP-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA biogenic Nc1nccc(-c2cnc(-c3ccc(Cl)cc3)s2)n1 1388998 FXJZXBADVLMAOX-UHFFFAOYSA-N 288.763 3.503 0 50 CHAA Cc1scc(-c2n[nH]c(=S)n2CC(C)C)c1C 6556491 DEJPHGCOBBYDCD-UHFFFAOYSA-N 267.423 3.942 0 50 CHAA O=C(CN1CCc2ccccc2C1)c1ccc(Cl)cc1 34981405 GRVFDQMVFOGEEO-UHFFFAOYSA-N 285.774 3.581 0 50 CHAA Cc1ccc(CCCc2nc(-c3ccccn3)no2)s1 177443900 ODMYKGMQRZQVRZ-UHFFFAOYSA-N 285.372 3.677 0 50 CHAA COCOC/C(C)=C/CCC1SCCCS1 43762742 ITDCWULALKATTC-VZUCSPMQSA-N 262.440 3.530 0 50 CHAA CCc1ccc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)[nH]1 426518253 HSLKJECJIIDBRF-CYBMUJFWSA-N 276.424 3.866 0 50 CHAA Clc1nc(Cl)c2scc(Br)c2n1 44018808 SELNIRJYLYMJKG-UHFFFAOYSA-N 283.965 3.761 0 50 CHAA CCC[C@]12CC[C@H]3c4ccc(O)cc4CCN3[C@@H]1CCC2=O 96028060 KKAVQDMECOIUDA-SCTDSRPQSA-N 299.414 3.603 0 50 CHAA Cc1ccc(C)c(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 239425736 VDPKAVIQEVJVSR-RHMLRGBNSA-N 255.361 3.534 0 50 CHAA C[C@H](NCc1ccc(C2CC2)cc1F)c1ccncc1 293228108 ASHISDYJOLHENC-LBPRGKRZSA-N 270.351 3.949 0 50 CHAA Fc1cccc(SCc2nnc(C3CC3)n2C2CC2)c1 181125871 AIVAAXUATBEXGE-UHFFFAOYSA-N 289.379 3.922 0 50 CHAA CC(C)CC[C@@H](c1ccccc1)N(C)C(=O)c1ccnn1C 952964503 MCNYTBZHQOTPGI-INIZCTEOSA-N 299.418 3.670 0 50 CHAA NC1(c2cc(Cl)cc(Br)c2)CC(F)(F)C1 1384881423 ACWMFRMKQLJSMB-UHFFFAOYSA-N 296.542 3.686 0 50 CHAA Cc1cnccc1CN1CCC(c2ccccc2)CC1 244778672 PUNINRDAXJMOLZ-UHFFFAOYSA-N 266.388 3.770 0 50 CHAA Cc1ccc(CN(C)[C@H](C)Cc2ccncc2)c(C)c1 170600998 CIJJOTBUZKHMPI-MRXNPFEDSA-N 268.404 3.761 0 50 CHAA Cc1cccc(C(C)C)c1NC(=O)c1cccnc1 140398 BLFPHTDHOQDHSZ-UHFFFAOYSA-N 254.333 3.766 0 50 CHAA CN(C1CCCCC1)C1CCN(Cc2ccccc2)CC1 227459 FDMCTVBIIKAPAH-UHFFFAOYSA-N 286.463 3.916 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2)c1 5950764 AQCLAEGOGGVHSG-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA Cc1ccc(NC(=O)[C@H](C(C)C)n2cccc2)cc1C 12137314 KPCZWMSGCJLOAZ-INIZCTEOSA-N 270.376 3.941 0 50 CHAA CC1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 13327345 CWFJEGWENWHSEG-UHFFFAOYSA-N 272.175 3.866 0 50 CHAA CCCc1ccc([C@@H](C)NC(=O)c2cccnc2)cc1 13329069 FZZYOVQZHFXMSZ-CYBMUJFWSA-N 268.360 3.525 0 50 CHAA Cc1nc([C@]2(c3cccs3)CC2(C)C)n(C(C)C)n1 1857680247 FIJDTVJXGFEMPK-OAHLLOKOSA-N 275.421 3.945 0 50 CHAA O[C@H]1CCC[C@@H](n2ccnc2-c2cccc3ncccc23)C1 1857718316 SPIQMOJAFJXJIU-KGLIPLIRSA-N 293.370 3.574 0 50 CHAA CCN(CC)CC(=O)Nc1c(C)cc(C(C)(C)C)cc1C 126352 YGSPPIHKUQRPAF-UHFFFAOYSA-N 290.451 3.881 0 50 CHAA CC(C)N(Cc1ccccc1)C(=O)c1ccccc1 29211 YNCVMXHEJUCNJN-UHFFFAOYSA-N 253.345 3.737 0 50 CHAA CC(F)(F)c1cncc(-c2nnc3ccccc3c2O)c1 1875339109 WRCKHPXLZXDREJ-UHFFFAOYSA-N 287.269 3.509 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(Cl)c1 1428366 NXTHHLFKRAPDFN-LLVKDONJSA-N 271.747 3.931 0 50 CHAA C[C@@H](NC[C@@H](O)c1ccco1)c1cccc2ccsc12 2325744463 KILLUZKSDQRERV-BXUZGUMPSA-N 287.384 3.879 0 50 CHAA O=C(Nc1ccccc1Cl)NC1CCCCC1 28359 KDLPRFSQGBZLFE-UHFFFAOYSA-N 252.745 3.794 0 50 CHAA O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1 81598 FKEDHMSGKDAXGN-UHFFFAOYSA-N 296.351 3.754 0 50 CHAA Cc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1 111870 GWRGWOPIIUGDPE-UHFFFAOYSA-N 284.237 3.563 0 50 CHAA c1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1 120321 YUMGURVFGSPTRR-UHFFFAOYSA-N 275.355 3.897 0 50 CHAA CC(C)Oc1ccc(CN[C@@H]2CCOC(C)(C)C2)cc1 288908 LXLNQDXQTIDKMZ-OAHLLOKOSA-N 277.408 3.521 0 50 CHAA biogenic Cc1cc(C)c(OCC(=O)Nc2ccccc2C)c(C)c1 458994 CMCCUBPWTBIXLT-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CC(=O)c1ccc(OCCOc2ccc(C(C)=O)cc2)cc1 2026378 ZONKEPWDHBLZNY-UHFFFAOYSA-N 298.338 3.550 0 50 CHAA O=C(COc1ccc2ccccc2c1)NCc1cccs1 2632070 IQXOIZNCHUUBPB-UHFFFAOYSA-N 297.379 3.597 0 50 CHAA Cn1cc([C@H](CC(=O)O)c2ccccc2)c2ccccc21 6268854 XVWRQAZBQVTVJA-OAHLLOKOSA-N 279.339 3.785 0 50 CHAA O=c1cc(/C=C/c2cccs2)[nH]c2ccccc12 8581773 KOCZMILIFMURPN-BQYQJAHWSA-N 253.326 3.760 0 50 CHAA COc1cccc(C(=O)c2oc3ccc(N)cc3c2C)c1 8793762 LRXVBTUFCQZHMZ-UHFFFAOYSA-N 281.311 3.563 0 50 CHAA biogenic CC(=O)C[C@@H](CC(=O)Nc1ccccc1)c1ccccc1 375008 OBQFQZVVLVRZQM-INIZCTEOSA-N 281.355 3.778 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 335700 DKZNFOUXEXTWDY-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1 2661061 OEVQDEZPDAIMHG-UHFFFAOYSA-N 278.764 3.709 0 50 CHAA COCC[C@H]1CCCN(Cc2cc3ccccc3o2)C1 215289458 OXVXBFSTRALDEG-CQSZACIVSA-N 273.376 3.681 0 50 CHAA CC(C)COC(=O)Nc1cccc(NCc2ccccn2)c1 121737493 HROASWMPTTWOFP-UHFFFAOYSA-N 299.374 3.898 0 50 CHAA CN(C)c1ncc(C(F)(F)F)cc1-c1cccc(C=O)c1 79387189 WLIPBJJCGZTYEH-UHFFFAOYSA-N 294.276 3.646 0 50 CHAA O=Cc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 32224723 WZOTYGIIBJPOSP-UHFFFAOYSA-N 268.703 3.763 0 50 CHAA in-vitro Cc1nc([C@H]2CCCN2C(=O)[C@H]2CCC(C)(C)C2)cs1 334501256 YPFOMPOTRQPYKI-GXTWGEPZSA-N 292.448 3.941 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2ccccn2)C1 91893295 MOCFJJNGNVIIHK-GOSISDBHSA-N 286.419 3.957 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CC=CC12CCCCC2 1345819346 LXWSLAIIRJBTQB-UHFFFAOYSA-N 291.782 3.842 0 50 CHAA Cc1nnc(N2CCC[C@@H]2c2ccc(C)c(C)c2)s1 170652374 WFUQAELIGWQMAN-CQSZACIVSA-N 273.405 3.805 0 50 CHAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(Cl)s1 1857680500 JYTNBEBREJLPBK-SUHUHFCYSA-N 285.840 3.527 0 50 CHAA CCc1ccc(-n2c(S)nnc2-c2ccccc2)cc1 5823286 KWAPNMVMQPZCEV-UHFFFAOYSA-N 281.384 3.785 0 50 CHAA C[C@H]1CCC[C@H](N2CCN(Cc3ccccc3F)CC2)C1 19842434 YQJPGSDHPPYAJK-RDJZCZTQSA-N 290.426 3.522 0 50 CHAA Cc1ccc(-c2ccc([C@H](O)C3CCC3)cc2)c(CO)c1 854203838 SMLMUQKGSAHPAQ-LJQANCHMSA-N 282.383 3.988 0 50 CHAA Cc1cc2c(Nc3ccc4c(c3)COCC4)ncnc2s1 1875309268 CTEPGBYOOVETAC-UHFFFAOYSA-N 297.383 3.816 0 50 CHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C=O 161967 TULJSSOBHAIERD-UHFFFAOYSA-N 271.263 3.950 0 50 CHAA CCOc1ccc(-c2cnc3ccccc3n2)cc1 240436 MMPGRBFWTQALIM-UHFFFAOYSA-N 250.301 3.696 0 50 CHAA O=C(O)Cc1ccc(OCc2ccccc2)c(Cl)c1 390529 DFHBBMJTBBLQSA-UHFFFAOYSA-N 276.719 3.546 0 50 CHAA Cc1cccc(NC(=S)Nc2ccc(F)cc2)c1 618935 ZHYJLSASXCRHME-UHFFFAOYSA-N 260.337 3.943 0 50 CHAA C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CO 1589788 YJUJEOHFRXOTNW-GUUKOKDOSA-N 250.341 3.522 0 50 CHAA Cc1ccccc1OCCCC(=O)Nc1ccc(F)cc1 1772500 UUKKYIWCCMBIHD-UHFFFAOYSA-N 287.334 3.932 0 50 CHAA CC[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2)C1=O 4845946 PIXOFOJJXRVDPD-QQMDNXKGSA-N 291.372 3.530 0 50 CHAA Cc1ccc(OCCn2cc(C(=O)O)c3ccccc32)cc1 6721551 RHAXPAQHQYXLPX-UHFFFAOYSA-N 295.338 3.727 0 50 CHAA C[C@H](CCCC(C)(C)O)NC/C=C/c1ccc(F)cc1 32518076 QIDXDKFTEVKKEV-HZRUHFOJSA-N 279.399 3.758 0 50 CHAA CC(C)(C)CCCC(=O)O[C@@H]1[C@H]2CCO[C@H]2C1(C)C 252516450 SOWNWFRVTRQTHX-IACUBPJLSA-N 268.397 3.560 0 50 CHAA c1cc(CN2CCC[C@]3(CCCO3)CC2)c2cccnc2c1 216036695 ULLUOIMQTCDCGW-IBGZPJMESA-N 296.414 3.770 0 50 CHAA Cc1ccsc1-c1ccc2nc([C@@H](C)O)[nH]c2c1 96131025 PRXRUEBSJQESOA-SECBINFHSA-N 258.346 3.653 0 50 CHAA COC(=O)c1cc(OC)cc(-c2cc(F)cc(Cl)c2)c1 97757149 QTDLGGPBENZPMC-UHFFFAOYSA-N 294.709 3.941 0 50 CHAA Oc1nc(Cl)nc2scc(-c3cccs3)c12 95073942 ULITUBDUZZJKGP-UHFFFAOYSA-N 268.750 3.779 0 50 CHAA CN(CC[C@@H]1CC1(F)F)Cc1nc2ccc(Cl)cc2[nH]1 670436109 OSDKUEFAUYVOBJ-SECBINFHSA-N 299.752 3.693 0 50 CHAA CCC[C@H](C(=O)Nc1cc(Cl)ccn1)n1cccc1 952963023 NLVNTXPAKJVXAN-GFCCVEGCSA-N 277.755 3.516 0 50 CHAA COC[C@@H](C)S[C@@H](C)c1nc2ccccc2o1 170592867 CUWLIAJJXLZKCR-ZJUUUORDSA-N 251.351 3.657 0 50 CHAA CSc1ccc(NCc2ccc(NC(C)=O)cc2)cc1 410111 SEWKZRPFSFHDRC-UHFFFAOYSA-N 286.400 3.979 0 50 CHAA COc1cccc2c1CC[C@H](N[C@H](C)c1ccccc1)C2 144608844 ISFQNSHQPOQJNB-PBHICJAKSA-N 281.399 3.903 0 50 CHAA c1ccc(C[C@H]2Cc3nnc(C4CCCCC4)n3C2)cc1 1800411977 RXQCITRAKJRPLY-HNNXBMFYSA-N 281.403 3.741 0 50 CHAA CCC(CC)Nc1nc(C2CCOCC2)cs1 864368590 DSANFSYCCODXOX-UHFFFAOYSA-N 254.399 3.638 0 50 CHAA Cc1c(Cl)cccc1NC(=S)Nc1ccccn1 13522418 QTPSKNHDZLFWHK-UHFFFAOYSA-N 277.780 3.852 0 50 CHAA CCCC(=O)c1c(Nc2ccc(C)cc2)cc(C)oc1=O 16310297 LYUNPVBRXJHWQK-UHFFFAOYSA-N 285.343 3.983 0 50 CHAA Cc1ccc(-c2nnc(S)n2-c2ccccc2)cc1 6533855 LALVKWMNBBEACB-UHFFFAOYSA-N 267.357 3.531 0 50 CHAA in-vitro CSCCCN[C@H]1CC2C[C@H]3CC1C[C@@H](C2)C3 952977907 WQEZAGUHZUVPOL-DXGYCSDQSA-N 253.455 3.544 0 50 CHAA C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 32292 IKDCVTBVOYCVLT-LRDDRELGSA-N 297.329 3.509 0 50 CHAA Clc1ccc(C2=NN3COc4ccccc4[C@H]3C2)cc1 115030 OQRQOBGYMRSPGX-OAHLLOKOSA-N 284.746 3.841 0 50 CHAA Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C 401523 DGTPGJUMJDSFNQ-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1ccc(C(=O)N2CCCCCC2)cc1Br 515305 RSFNDVLIJAPAER-UHFFFAOYSA-N 296.208 3.774 0 50 CHAA COc1ccc(OCCCN[C@H](C)c2ccccc2)cc1 2824032 SDKWLSSJSGKEOT-OAHLLOKOSA-N 285.387 3.815 0 50 CHAA Cc1ncc(-c2ocnc2Cc2ccccc2)s1 2356160609 ZXDFMFCWZYWYSH-UHFFFAOYSA-N 256.330 3.697 0 50 CHAA CC(C)c1ccc(OC(=O)[C@@H]2COc3ccccc3O2)cc1 4810597 CFOIJPPQGDAVIZ-KRWDZBQOSA-N 298.338 3.555 0 50 CHAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(F)c2)c1 6700274 IERSFPLUBNMLGD-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA CCC(=O)Nc1ccc(OCCc2ccccc2)cc1 8723116 RZWDCWAICBPKSV-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA CC1=CC[C@H](Nc2cccc(N3CCCC3=O)c2)CC1 225418110 OXHSOAXZYBKBTI-AWEZNQCLSA-N 270.376 3.724 0 50 CHAA CC[C@@H](C)Oc1ccc(C(=O)Nc2nccs2)cc1 10288450 YTQKYIUNVLGXJO-SNVBAGLBSA-N 276.361 3.573 0 50 CHAA Cc1ccc(CC(=O)N(C)Cc2sccc2C)cc1F 67934124 ACOBMLHKACWWNB-UHFFFAOYSA-N 291.391 3.705 0 50 CHAA Cc1ccc(Cc2noc([C@H](C)c3ccccc3)n2)cn1 346123159 QIQWSHPBQILSKV-CYBMUJFWSA-N 279.343 3.516 0 50 CHAA C[C@@H](c1ccccn1)N(C)Cc1ccc(C(F)(F)F)nc1 65529227 MJAHKHBGYWSLBU-NSHDSACASA-N 295.308 3.688 0 50 CHAA CN(C)[C@H](Cn1ccnc1C1CC1)c1ccccc1Cl 72426922 DEKDWHWAJOTBPG-OAHLLOKOSA-N 289.810 3.717 0 50 CHAA O=C(NCCCCc1ccccc1)c1cccn1C1CC1 216125877 PGVOWUZKUWRAJI-UHFFFAOYSA-N 282.387 3.576 0 50 CHAA C[C@H]1CC2(CCC2)CN1C(=O)Nc1ccc2c(c1)CCCN2 334861183 ISOOJQLJQHVCDS-ZDUSSCGKSA-N 299.418 3.841 0 50 CHAA Cc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C1CCCC1 72140685 XESRRTAXEHELDV-OAHLLOKOSA-N 295.386 3.781 0 50 CHAA CN(C)C[C@@H](CCc1ccccc1)c1ccccc1 96027178 CGDJIDRBGSLQFU-GOSISDBHSA-N 253.389 3.965 0 50 CHAA CC(C)c1cc(CN2CCC[C@H]2c2nccs2)no1 244873164 WLDKAAIQQDQDIG-LBPRGKRZSA-N 277.393 3.592 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1sc(C)nc1CC 299796998 PPBWUINXYXIJPU-LBPRGKRZSA-N 278.421 3.585 0 50 CHAA C=CC(=O)N1Cc2cc(OC)ccc2C[C@@H]1C1CCCCC1 1356508990 IWPBGFHOCGJBQS-GOSISDBHSA-N 299.414 3.715 0 50 CHAA Cc1nc(-c2ccc(C(=O)N3CCC[C@H]4C[C@@H]43)cc2)cs1 585082272 VDFHEHADOPCIIA-HOCLYGCPSA-N 298.411 3.743 0 50 CHAA O=[S@@](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 5005663 YCKHXUSTUFHYKI-UAJUOIPXSA-N 281.465 3.541 0 50 CHAA c1cc(NCc2ccc(C3CC3)nc2)cc(-c2cc[nH]n2)c1 1875300454 CSRJBOQZUXKRFG-UHFFFAOYSA-N 290.370 3.961 0 50 CHAA COc1ccc(NC(=O)CSC2CCCCC2)cc1 149414 WHZXECRZNJDUML-UHFFFAOYSA-N 279.405 3.700 0 50 CHAA Clc1cccc(-c2nc3sc4c(n3n2)CCCC4)c1 2080383900 BKFOHXPVKBTQTR-UHFFFAOYSA-N 289.791 3.990 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccccc1C 101431 CQGCYHNZIMMTOE-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA Cc1cccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)c1C 105099 MHIMYWCOUTUTPD-UHFFFAOYSA-N 293.322 3.525 0 50 CHAA CCCC(=O)c1c(Nc2ccccc2C)cc(C)oc1=O 207204 HVNOTMRRLKUCDY-UHFFFAOYSA-N 285.343 3.983 0 50 CHAA CC(C)CC(=O)NC(c1ccccc1)c1ccccc1 443541 YASBGVGOGYXPHG-UHFFFAOYSA-N 267.372 3.938 0 50 CHAA COc1cccc(NC(=O)c2ccc(C)cc2Cl)c1 458534 RTJLBHQLYMYVRZ-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA Clc1ccccc1-c1noc(Cc2ccccc2)n1 468024 VEHFUBMBRJOMPR-UHFFFAOYSA-N 270.719 3.981 0 50 CHAA COc1cc(C)c(CN2C[C@@H](C)C[C@@H](C)C2)cc1C 757753 VOCITIISMLBSFE-BETUJISGSA-N 261.409 3.790 0 50 CHAA O=C(Nc1ccccc1Cc1ccccc1)c1cccnc1 1053355 JEXFQTSMWDPNOW-UHFFFAOYSA-N 288.350 3.925 0 50 CHAA CN(C)c1ccc(NC(=S)Nc2ccccc2)cc1 2701953 HABOTJOLVOHPAA-UHFFFAOYSA-N 271.389 3.562 0 50 CHAA COc1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 3548128 VQHGXDDVDPQUQR-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CCCCSc1nc(N)c2c(C)c(C)sc2n1 4117568 NPIBZRQZDGFSJJ-UHFFFAOYSA-N 267.423 3.783 0 50 CHAA C[C@@H](Oc1ccccc1)c1nc2ccccc2n1C 4385572 DJVDMRRYWYBXAO-GFCCVEGCSA-N 252.317 3.713 0 50 CHAA O=C(O)CCc1ccc(-c2cccc(Cl)c2)o1 4541845 WPZPJQYONIABFT-UHFFFAOYSA-N 250.681 3.617 0 50 CHAA CN(C)CCOc1ccc2ccccc2c1Br 4906728 CBVZBXOZUIJTRI-UHFFFAOYSA-N 294.192 3.543 0 50 CHAA Cc1n[nH]c(SCc2ccc(OCCC(C)C)cc2)n1 6556294 FFWWULKCDVVBDI-UHFFFAOYSA-N 291.420 3.830 0 50 CHAA CC(C)CC(=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 6701448 ZJYQYSIGFYALIN-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA Cc1cc(C)nc(NC(=O)Nc2cc(C)ccc2C)c1 6715109 SRUUFTLFHKSRHE-UHFFFAOYSA-N 269.348 3.959 0 50 CHAA c1ccc2c(c1)CC(CN[C@H]1CCOc3ccccc31)C2 225545198 HUHYTOMURBQNOR-SFHVURJKSA-N 279.383 3.515 0 50 CHAA CCC[C@@H](NC(=O)c1ccc(COC)o1)c1ccccc1 20515183 OGPKYHDNVLWPHX-OAHLLOKOSA-N 287.359 3.697 0 50 CHAA CC1(NCc2cccc(OC3CCCC3)c2)CCOCC1 131110644 OGJRMBPZPABRGV-UHFFFAOYSA-N 289.419 3.667 0 50 CHAA Cc1c(C(=O)Nc2ccsc2)cnn1C1CCCC1 156031999 SWCDYPMRPVRXOC-UHFFFAOYSA-N 275.377 3.620 0 50 CHAA Clc1cc(NC23CC4CC(CC(C4)C2)C3)ncn1 48631127 LPSXOVAWXMPQAL-UHFFFAOYSA-N 263.772 3.511 0 50 CHAA C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1cccnc1 225430950 IDIDPMYMENZFMO-AWEZNQCLSA-N 282.387 3.568 0 50 CHAA CCn1c(S[C@H]2CC[C@H](C)C2)nnc1-c1cccnc1 292643730 LTCNFPOJJGRQQS-AAEUAGOBSA-N 288.420 3.641 0 50 CHAA CO[C@H](C)c1ccc(-c2cc(C3CC3)ncn2)cc1 97766257 PUDLSGQKBHZTAT-LLVKDONJSA-N 254.333 3.728 0 50 CHAA CCCn1cc(N[C@H](C)c2nnc(-c3ccccc3)o2)cn1 186324771 AAPOABSFFDPGTO-GFCCVEGCSA-N 297.362 3.516 0 50 CHAA O=C(Nc1ccccc1F)c1ccc(Cl)cc1F 15578932 DTAAIKTUOXUJHH-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 13328144 MYNVDRYMKUQGCF-BEFAXECRSA-N 293.410 3.981 0 50 CHAA Cc1csc(NC(=O)c2csc3c2CC[C@H](C)C3)n1 15007715 LCXMIMXJJKIQSD-QMMMGPOBSA-N 292.429 3.890 0 50 CHAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccs1 447471 KZAYFOQERIRWFI-UHFFFAOYSA-N 294.379 3.986 0 50 CHAA C[C@@H](CCc1ccco1)Nc1ncc2ccccc2n1 165681405 RDJZQECEIZZKME-LBPRGKRZSA-N 267.332 3.656 0 50 CHAA O=C(O)c1cccc(CN2CCc3ccccc32)c1Cl 381717428 RCAWWJQPHVZTML-UHFFFAOYSA-N 287.746 3.601 0 50 CHAA CCSc1cnn(C2CCCCC2)c(=O)c1Cl 272199 GASSMXZAHLWWSF-UHFFFAOYSA-N 272.801 3.514 0 50 CHAA Cc1ccc(-n2c(C)nc3ccccc3c2=O)cc1Cl 448355 WQWISDZATTWYTQ-UHFFFAOYSA-N 284.746 3.656 0 50 CHAA CCCC(CCC)C(=O)Nc1cccc(C(=O)OC)c1C 460716 UXWGZLZOOCQADU-UHFFFAOYSA-N 291.391 3.937 0 50 CHAA COc1ccc(NC(=O)c2ccccc2SC)cc1 571734 ORYYJXDJYAGAPG-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA CCc1c(C(=O)Nc2nnc(C3CC3)s2)csc1C 1053320 TZFHVAQJAWTPIQ-UHFFFAOYSA-N 293.417 3.600 0 50 CHAA aggregator CCCCOc1cccc(C2(C(=O)O)CCCC2)c1 2473025 BMLFANTYXLEGAZ-UHFFFAOYSA-N 262.349 3.762 0 50 CHAA COc1cccc(C=O)c1OCc1ccc(F)cc1Cl 2558287 QPOQYBXOMDEEFE-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA CO[C@@H]1CCCC[C@@H]1N[C@@H]1CCCc2ccccc21 4133233 CRUFBTYGTDNZMU-IXDOHACOSA-N 259.393 3.611 0 50 CHAA O=C(O)c1ccc(CSc2ccc(F)cc2)cc1 4723788 CBHBLBLSQVYSFI-UHFFFAOYSA-N 262.305 3.816 0 50 CHAA CC(C)COc1ccc(-c2nc(-c3ccccn3)no2)cc1 4842172 MCZGNWVXYYJRPJ-UHFFFAOYSA-N 295.342 3.833 0 50 CHAA CC[C@@H](NC(=O)Cc1ccccc1OC)c1ccccc1 6698461 HAEDGPZRFZJYEG-MRXNPFEDSA-N 283.371 3.505 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1C 9140066 ISJZZUMQGFYTFS-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC(C)(C)OC(=O)NC1(c2cccc(Cl)c2)CC1 67802718 KHPABPDTLDGOGQ-UHFFFAOYSA-N 267.756 3.854 0 50 CHAA Cc1cccc(NC(=S)N2CCCCCC2)c1C 7522253 BPLUNJBDYDXNJJ-UHFFFAOYSA-N 262.422 3.876 0 50 CHAA CC(=O)Nc1cccc2cccc(Br)c12 215974963 MOIWUTXHVRECSZ-UHFFFAOYSA-N 264.122 3.561 0 50 CHAA Cc1ccsc1C(=O)N(C)Cc1cccc2cnccc12 77536054 VDRRLHJTVSPATD-UHFFFAOYSA-N 296.395 3.877 0 50 CHAA CCN(CC)C[C@@H](Oc1ccccn1)c1ccccc1 71771061 SWJTZDLEPSTKBS-MRXNPFEDSA-N 270.376 3.544 0 50 CHAA COCCC[C@H]1CCCN(Cc2ccc(O)c(Cl)c2)C1 77387966 CEIZERSEZVEWEG-CYBMUJFWSA-N 297.826 3.684 0 50 CHAA Cc1cc(C)c(C(=O)N(C)c2ccc3nc(C)sc3c2)[nH]1 154716454 WWZFJYQQRMDROQ-UHFFFAOYSA-N 299.399 3.826 0 50 CHAA c1ccc(OCCN2CCC[C@@H](c3ccccc3)C2)cc1 96027203 ZLRJOCORTVYDKN-GOSISDBHSA-N 281.399 3.945 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)C2CCOCC2)cc1C 296267957 KBSHYIZSHMOZBE-CYBMUJFWSA-N 278.417 3.780 0 50 CHAA C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CNC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C 261361508 BYNFXCWZFITGRK-JHYQVHTPSA-N 261.453 3.940 0 50 CHAA Oc1cc(OC2CCCC2)cc(OC(F)(F)F)c1 261494213 RZAJOMHZSZAPOQ-UHFFFAOYSA-N 262.227 3.612 0 50 CHAA Cc1ncc(CN(C)Cc2cnc(-c3ccccc3)o2)s1 585136461 HFCIFMIMWXJTDQ-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA CC1(C)CC(=O)c2s/c(=N\c3ccccc3)oc2C1 1088603878 XFSSJIQCIPSBHJ-PEZBUJJGSA-N 273.357 3.729 0 50 CHAA COc1cccc([C@H](C)C(=O)Nc2cccnc2C2CC2)c1 1351857336 UKWMTSNPFZLIPI-LBPRGKRZSA-N 296.370 3.710 0 50 CHAA CC1(C)CCCN1C(=O)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 170085156 PJODVAROKFGVDE-QJRTVWDNSA-N 279.399 3.696 0 50 CHAA Cc1cc(O)ccc1NC(=O)Nc1ccnc(C)c1Cl 170604300 SQTVWXCDAGCHBW-UHFFFAOYSA-N 291.738 3.701 0 50 CHAA O=C(CCCC1CCCCC1)O[C@H]1CCSC1 170620769 OXKUKAFTKDMVCR-ZDUSSCGKSA-N 256.411 3.786 0 50 CHAA COc1cccc(-c2ccc3sc(C)nc3c2)n1 198420770 UJZUJJWHNJCERM-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA CC(C)[C@@H](NC(=O)c1cccs1)c1nc2ccccc2[nH]1 5020208 WECNMWSZIPZGGE-CQSZACIVSA-N 299.399 3.752 0 50 CHAA Cn1c(=O)c(-c2ccccc2)c(Cl)c2ccccc21 163855 SVCOIEOFRRHZEL-UHFFFAOYSA-N 269.731 3.859 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)c2ccccc2F)c1 10542759 AKXOIVPOXLGFIN-CYBMUJFWSA-N 271.335 3.934 0 50 CHAA Cc1ccc(O)c(-c2cc(-c3ccc(F)cc3)[nH]n2)c1 9374686 VBUVGXVZKSZZFW-UHFFFAOYSA-N 268.291 3.897 0 50 CHAA Cc1cc(OCC(=O)Nc2nccs2)ccc1C(C)C 120516 RTBHIMXTEORQIT-UHFFFAOYSA-N 290.388 3.592 0 50 CHAA CN(C)C(=O)Oc1ccc2ccccc2c1Br 152128 LFIQVKLNAVCFNU-UHFFFAOYSA-N 294.148 3.663 0 50 CHAA CCOc1cccc(C(=O)N[C@H](C)c2ccc(OC)cc2)c1 1062844 LXPVKJJWBZWPKV-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA CCOP(=O)(OCC)[C@H](O)c1ccc(Cl)cc1 1597183 RIQJHXWKWXDLFM-NSHDSACASA-N 278.672 3.597 0 50 CHAA Clc1ccc(OCCN2CCCCC2)c(Cl)c1 4472852 VITOPYUWSHTJCP-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA C[C@@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 4988891 FLYWGQHPSUSCJU-LLVKDONJSA-N 291.778 3.678 0 50 CHAA CCNCCOc1cc(C)c(Cl)c(C)c1Cl 6728536 QCCUCLZYOFYMNQ-UHFFFAOYSA-N 262.180 3.599 0 50 CHAA CC(C)c1cc(-c2nc(-c3cccc(Cl)c3)no2)n[nH]1 7424931 GGYFNAHMZASEEI-UHFFFAOYSA-N 288.738 3.904 0 50 CHAA c1ccc(-c2ccnc(N3CCc4ccccc4C3)n2)cc1 67320853 XUAFMZUYHFOUQM-UHFFFAOYSA-N 287.366 3.706 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@H]12 71772571 HAEKHUDOKPDLPV-YRXWBPOGSA-N 284.399 3.822 0 50 CHAA Cc1cc(Cl)ccc1-c1cccc2c1O[C@@H](CN)C2 34396590 NRTDVNZQACCYSG-CYBMUJFWSA-N 273.763 3.578 0 50 CHAA CCCc1ccc(-c2nccn2Cc2c(C)noc2C)o1 77320751 MYFDKBGYGHUQEW-UHFFFAOYSA-N 285.347 3.749 0 50 CHAA CC[C@@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)O 263566518 GCTPMIZMJMIFIM-UPONEAKYSA-N 294.153 3.646 0 50 CHAA CC(=O)c1cccc(-c2cccc(-c3nnc(C)o3)c2)c1 96135718 YICZINLRAPTSRA-UHFFFAOYSA-N 278.311 3.915 0 50 CHAA Cc1cc(C)c(C2=C(O)C3(CCCC3)OC2=O)c(C)c1 43199379 UWNPKBJDSGDYAU-UHFFFAOYSA-N 272.344 3.751 0 50 CHAA in-vitro CC[C@H]1C=CCN1C(=O)Nc1cccc(C(F)(F)F)c1 952977090 WSCYISCILTWSPK-LBPRGKRZSA-N 284.281 3.888 0 50 CHAA CCN(Cc1cc(C(C)C)c(OC)cc1C)[C@@H](C)CCO 952860049 AYMKMRZGYRYTAY-HNNXBMFYSA-N 293.451 3.720 0 50 CHAA CCC[C@@H](C(=O)Nc1ccc(Cl)cn1)n1cccc1 952962826 LOKZAQVXVCIHBO-LBPRGKRZSA-N 277.755 3.516 0 50 CHAA FC(F)(F)c1ccccc1-c1nc([C@@H]2CCCO2)no1 278226187 XFRUITDIUDIOCS-JTQLQIEISA-N 284.237 3.607 0 50 CHAA Cc1cccc(OC(=O)/C=C/c2ccc(F)cc2)c1 131408 VOPCYWABFPHJOR-JXMROGBWSA-N 256.276 3.753 0 50 CHAA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 4073881 RSIHSRDYCUFFLA-WXJALIKYSA-N 286.415 3.655 0 50 CHAA biogenic CCC(CC)N[C@@H]1COC[C@H]1Cc1ccnc2ccccc12 1704303951 JQZFPWAOMWSTOJ-DNVCBOLYSA-N 298.430 3.571 0 50 CHAA O=c1[nH]c2ccccc2nc1/C=C/c1ccc(Cl)cc1 13497476 JDTBHHULRIMROO-JXMROGBWSA-N 282.730 3.747 0 50 CHAA CCCN1CCC[C@H](c2n[nH]cc2-c2cccc(C)c2)C1 14990280 WQNKUBCFENJEBJ-INIZCTEOSA-N 283.419 3.975 0 50 CHAA c1ccc(-c2cccc(OC[C@@H]3C[C@@]34CCOC4)c2)nc1 902584875 RLGLUXIOZMEOFV-MAUKXSAKSA-N 281.355 3.554 0 50 CHAA C[C@H](NCCCCO)C1(c2ccc(Cl)cc2)CCC1 1875281465 BXRWZHLHNWGTJE-ZDUSSCGKSA-N 281.827 3.512 0 50 CHAA FC1(F)CC(Nc2nnc(-c3cccc(Cl)c3)o2)C1 893492341 ZKRIYTYAIRYEHC-UHFFFAOYSA-N 285.681 3.600 0 50 CHAA CCO[C@@H](C)c1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1 2100544760 ITZXIKIXIJLOCO-LBPRGKRZSA-N 286.375 3.576 0 50 CHAA COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC 162972 OOGINWKKOKKSFT-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(F)cc1 331325 VTHLXPBHMGKLQV-LLVKDONJSA-N 275.348 3.945 0 50 CHAA Cc1cccc(-c2nnc(CCc3ccccc3)o2)c1 359182 IHLLPLDDXQBPCV-UHFFFAOYSA-N 264.328 3.830 0 50 CHAA O=C(O)c1cc(C2CC2)nc2ccc(Br)cc12 1712169 CPGMJISXVAOPHO-UHFFFAOYSA-N 292.132 3.573 0 50 CHAA O=C(c1cc(Br)cs1)N1CCCCCC1 2872643 HKIPVNHGULJPIF-UHFFFAOYSA-N 288.210 3.527 0 50 CHAA Cc1c(=N)sc(=S)n2c1sc1ccccc12 4404274 OPJRKDKVNZXZCA-UHFFFAOYSA-N 264.400 3.733 0 50 CHAA O=C(O)c1cccc(CSc2nc3ccccc3o2)c1 6697140 WOXNQRUDMFQBRT-UHFFFAOYSA-N 285.324 3.818 0 50 CHAA O=C(Nc1ccon1)Nc1cc(Cl)ccc1Cl 6700389 LQHIFJGLQXULDT-UHFFFAOYSA-N 272.091 3.625 0 50 CHAA CC[C@H](C)N(Cc1ccsc1)Cc1nc(C)ccc1O 55089814 QLHNNFLAXNHTBU-ZDUSSCGKSA-N 290.432 3.958 0 50 CHAA CN(C)/C=C/C=C/c1cc(=O)cc(/C=C/c2ccccc2)o1 55561978 AXBRADMFXUONOQ-FLLDCSHNSA-N 293.366 3.899 0 50 CHAA CCOCCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1 9818707 PALOPYLFOIVVQN-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA Clc1ccc(-n2ccnc2-c2cccnc2)cc1 65373205 XQIIOGJXRZHPEV-UHFFFAOYSA-N 255.708 3.588 0 50 CHAA C[C@H](c1ccncn1)N(C)Cc1ccccc1-c1ccco1 215052291 BISAAZJJEASEIX-CQSZACIVSA-N 293.370 3.930 0 50 CHAA O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1 1383553 NNGYRMMDKVLAOO-VAWYXSNFSA-N 290.366 3.878 0 50 CHAA C[C@@H](CN(C)Cc1ccc2ccccc2n1)c1nccs1 183918706 RUJDZAZWTWKNBI-ZDUSSCGKSA-N 297.427 3.927 0 50 CHAA Cc1c(-c2cccc([C@@H](C)N3CCCC3)c2)cnn1C 426606750 NPVASJAUTGVQNA-CYBMUJFWSA-N 269.392 3.552 0 50 CHAA COc1cc(Br)cc(Cl)c1OC(C)C 97743316 PYRHMPMVXYAHEO-UHFFFAOYSA-N 279.561 3.898 0 50 CHAA CC(C)NC(=O)c1ccccc1CCCOc1ccccc1 91746039 ULMJWNWYRRJTEO-UHFFFAOYSA-N 297.398 3.836 0 50 CHAA O=[S@@](c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2 247329457 OITBQIGRFXNGRO-QEERMITASA-N 284.424 3.929 0 50 CHAA O=C(O)c1ccc(-c2ccc(F)cc2F)cc1Cl 65350364 NGOXCNCEPVUSIG-UHFFFAOYSA-N 268.646 3.983 0 50 CHAA in-vitro CC(C)CO[C@H]1C[C@@H](OC(=O)C2CCCC2)C1(C)C 170634866 KRXWKNXCPREILP-UONOGXRCSA-N 268.397 3.560 0 50 CHAA c1ccc(CCN2CCC(c3ccsc3)CC2)nc1 186954318 RIGCNTOLGAHGSZ-UHFFFAOYSA-N 272.417 3.565 0 50 CHAA Cc1nc2cc(-c3nncc(C)c3C)ccc2s1 1875242968 JVWUGRQRGLFPPI-UHFFFAOYSA-N 255.346 3.679 0 50 CHAA OCc1ccc(-c2cccc(C(F)(F)F)c2)cc1 1259182 BVPHVFJGWWPIEY-UHFFFAOYSA-N 252.235 3.865 0 50 CHAA in-vitro CC(C)(C)c1ccc(N2Cc3ccccc3OCC2=O)cc1 1775972991 IOBJPJWWYJLJQD-UHFFFAOYSA-N 295.382 3.910 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1ccccc1C 6725840 STEHZKDMNIKILF-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA O=C(NCc1cccs1)c1cccc(Cl)c1Cl 13326936 SHLLTGKLCBBPOZ-UHFFFAOYSA-N 286.183 3.985 0 50 CHAA COc1ccccc1NC(=O)N[C@H](C)c1ccccc1 5049181 CULWPQJXTYWKCE-GFCCVEGCSA-N 270.332 3.578 0 50 CHAA FC(F)(F)c1nc(N2CCCCC2)c2ccccc2n1 11990424 KURBOLYRRLGTHO-UHFFFAOYSA-N 281.281 3.639 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1C 6281262 LVWHINOEHNHZAZ-PKNBQFBNSA-N 267.328 3.656 0 50 CHAA FC(F)(F)[C@H]1CC[C@H](Nc2ncc3c(n2)CCCC3)CC1 2325758236 FQTQVNZAAURSPA-HAQNSBGRSA-N 299.340 3.888 0 50 CHAA Cc1ccc(CNC(=O)c2ccccc2Cl)cc1 29640 BYBZXFISSBXVHS-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1 88330 QMEBVRXZLKAAIG-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA in-vivo COc1ccccc1CNC(=O)c1ccc(C)c(Cl)c1 858994 MIOWNGHQHKVQIZ-UHFFFAOYSA-N 289.762 3.587 0 50 CHAA CCc1ccc2nc(-c3ccccn3)cc(C(=O)O)c2c1 1459202 MQZUPNAVDKABPT-UHFFFAOYSA-N 278.311 3.557 0 50 CHAA COc1ccc(-n2c(S)nnc2-c2cccc(C)c2)cc1 3374668 NCCSVQVJFQDVMX-UHFFFAOYSA-N 297.383 3.540 0 50 CHAA C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 55483914 IKSGNXSKFBMJLS-SKDZVZGDSA-N 265.356 3.668 0 50 CHAA COc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1CN(C)C 67688681 JBYSMEZMHMSDOE-UHFFFAOYSA-N 295.386 3.609 0 50 CHAA CCc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72119161 LIMDZPKGIRDEMN-CQSZACIVSA-N 283.375 3.501 0 50 CHAA CCN(CC)C[C@H](Oc1ccccn1)c1ccccc1 71771059 SWJTZDLEPSTKBS-INIZCTEOSA-N 270.376 3.544 0 50 CHAA Cc1ccc([C@H](C)N(C)C(=O)C[C@@H](N)c2ccccc2)cc1 237596712 LUKKNAATFTWUDS-MAUKXSAKSA-N 296.414 3.605 0 50 CHAA Cc1ccc(N2CCC(c3nccn3C(C)C)CC2)nc1 95524042 ZZBALPCAQVESCN-UHFFFAOYSA-N 284.407 3.551 0 50 CHAA O=C(Nc1nc2ccccc2[nH]1)c1sccc1Cl 163024682 NWMXENIEAPYKAP-UHFFFAOYSA-N 277.736 3.530 0 50 CHAA CC(C)c1cc(CN(Cc2ccc(O)cc2)C2CC2)no1 244734734 NKYIOAHSVYCYEO-UHFFFAOYSA-N 286.375 3.668 0 50 CHAA COc1ccc(C(=O)c2coc3ccc(O)cc23)c(F)c1 575440937 LDENJQRQBVESKE-UHFFFAOYSA-N 286.258 3.517 0 50 CHAA CCC1CCC(NC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 170646718 UUZLPBRXBPIBDW-HESLUPGFSA-N 266.429 3.643 0 50 CHAA CCCCS(=O)(=O)N1CCC[C@@H]1CC1CCCCC1 170601326 VPLJIQYMHKUQQN-OAHLLOKOSA-N 287.469 3.551 0 50 CHAA CCC[C@@H]1C[C@H]1c1nc(-c2nccc3[nH]ccc23)no1 572691838 AHMJTFVTLHVJIM-MWLCHTKSSA-N 268.320 3.517 0 50 CHAA Fc1ccc(N2CCN(C3CCCCCC3)CC2)cc1 757074 URYRJXVQMAPTTF-UHFFFAOYSA-N 276.399 3.671 0 50 CHAA Cc1cc(C(=O)O)ccc1NC(=O)c1ccccc1Cl 5050673 JHWDTLDIYYNCEP-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA OCc1ccc(CN2CCC[C@@H](CCc3ccccc3)C2)o1 11874838 XYWIVKCJZUMXCS-KRWDZBQOSA-N 299.414 3.617 0 50 CHAA CO[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 16214092 DSSYDTCSQDTDNV-CQSZACIVSA-N 293.725 3.805 0 50 CHAA Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)s1 16603348 VIGKFXTZHRJWPF-UHFFFAOYSA-N 264.350 3.594 0 50 CHAA Cc1ccc(F)cc1NC(=O)NC1CCCCC1 1074276 DMELAEAYSGWLHM-UHFFFAOYSA-N 250.317 3.588 0 50 CHAA Cc1nn(C(C)C)cc1CNc1nccc2ccccc12 888095292 OQXHXIKYDGVAFS-UHFFFAOYSA-N 280.375 3.933 0 50 CHAA C=CC(=O)N1C[C@H](C)C[C@@H]1c1ccc(C(F)(F)F)cc1 888102301 URCUSZOHEZLEOT-ZWNOBZJWSA-N 283.293 3.801 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1ccccc1 335540 SUZXMBFTNDPBMW-UHFFFAOYSA-N 251.329 3.818 0 50 CHAA CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 456817 JLWOLQCRSHKHEI-UHFFFAOYSA-N 263.381 3.946 0 50 CHAA CCCCNCCOc1ccc(Cl)c(Cl)c1 3003812 DMKSFJGTKVQNJF-UHFFFAOYSA-N 262.180 3.762 0 50 CHAA Cc1ccc(C)c(NCC(=O)Nc2c(C)cccc2C)c1 7952402 CYBMXBOTPIAEGD-UHFFFAOYSA-N 282.387 3.971 0 50 CHAA O=C1Nc2ccccc2[C@H]1Cc1cc2ccccc2o1 101016490 NDFHAPRUOZRSSR-CQSZACIVSA-N 263.296 3.711 0 50 CHAA Cn1ccnc1CN(Cc1cccnc1)C1CCCCCC1 55037230 WAEBPADMDXHEQZ-UHFFFAOYSA-N 298.434 3.540 0 50 CHAA CC(C)CN(Cc1ccccn1)Cc1nc2ccccc2[nH]1 55242484 MPQFFEBAXCQTKG-UHFFFAOYSA-N 294.402 3.616 0 50 CHAA Cc1cc(C)c(-c2ccc(-n3ccnc3C)nn2)c(C)c1 65405225 AGAREDPYWKNJBA-UHFFFAOYSA-N 278.359 3.563 0 50 CHAA O=C(NC1CC1)c1ccc(-c2cccc3cccnc23)s1 65386793 UNBMVVXUTBUUSQ-UHFFFAOYSA-N 294.379 3.856 0 50 CHAA Cc1ccc(C)c(OCc2cccc(C(=O)O)c2)c1 2521418 ITFXKOJEFYEIJC-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA COc1cccc([C@@H]2C[C@@H](C(F)F)n3nc(C)cc3N2)c1 2782789 BZSSGLDTIRUCRE-STQMWFEESA-N 293.317 3.563 0 50 CHAA Cc1ccc2c(c1)CN(C)c1ccc(C)cc1CN2 71771373 KBTORDYLEBHNLM-UHFFFAOYSA-N 252.361 3.865 0 50 CHAA c1ccc2nc(CN3CCCC[C@@H]3c3cn[nH]c3)ccc2c1 124962900 SJTKZEQPHMICRQ-GOSISDBHSA-N 292.386 3.685 0 50 CHAA O=C(Nc1ccc(Cl)cn1)N1CCCCCCC1 175811275 OPMFGRHMDSKKTF-UHFFFAOYSA-N 267.760 3.533 0 50 CHAA Cc1ccc2ncccc2c1CNc1nnc(C2CCC2)o1 95358921 TWMGBMDCXJQGPN-UHFFFAOYSA-N 294.358 3.806 0 50 CHAA CN(Cc1ccncc1)C[C@@]1(c2ccccc2)CC1(C)C 97679873 IMXZNFFBZJNWLL-LJQANCHMSA-N 280.415 3.881 0 50 CHAA Cc1ccc2[nH]c(C(=O)Nc3cnn(C(C)C)c3)cc2c1 559712788 TYOHRGWZHLJGEU-UHFFFAOYSA-N 282.347 3.506 0 50 CHAA O=C(CCC1CCCCC1)Nc1nc(C(F)(F)F)co1 648013468 SVMHXFMKSRLMCE-UHFFFAOYSA-N 290.285 3.992 0 50 CHAA C[C@H](Nc1ccc2ccn(C)c2c1)c1ccccn1 188020917 IVIIFTIWJSUKLH-LBPRGKRZSA-N 251.333 3.746 0 50 CHAA CC/C=C(\C)C(=O)N1CC2(CCOCC2)[C@H]1c1ccccc1 585087218 UUGHYBSNOGOVKU-SXKJYUOZSA-N 299.414 3.723 0 50 CHAA C[C@H](N[C@H](C)c1ccc(C(F)F)nc1)c1ccnc(O)c1 658024539 YKXVFDCFNRSLQF-VHSXEESVSA-N 293.317 3.532 0 50 CHAA CC(C)(C)n1cnc2cc(Br)ccc21 38537741 IILSCUZPOBADKX-UHFFFAOYSA-N 253.143 3.554 0 50 CHAA in-vitro c1ccc(Sc2cncc(Sc3ccccn3)n2)nc1 1615627296 HFWDCPXBUVPOHE-UHFFFAOYSA-N 298.396 3.569 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(C)cc2C)c1 558009 ZOXBEPFWSKDMLW-UHFFFAOYSA-N 267.328 3.758 0 50 CHAA CC(C)(C)SCCNC(=S)Nc1ccccc1 2976082 TYUQAMLYMFHRFJ-UHFFFAOYSA-N 268.451 3.505 0 50 CHAA O=C(CSc1ccc(F)cc1)Nc1ccccc1F 469468 IWPLUKLPUXQBLA-UHFFFAOYSA-N 279.311 3.696 0 50 CHAA C=CC(=O)N1CC[C@@H](C)Sc2ccc(Cl)cc21 863971291 NGYNBPLYMJPWLZ-SECBINFHSA-N 267.781 3.743 0 50 CHAA C=CC(=O)Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1 1772718331 QZOKCPVJPWSNKR-UHFFFAOYSA-N 292.260 3.892 0 50 CHAA COc1ccc(OC)c(NC(=S)Nc2ccccc2)c1 5550078 DYIPNXQBWVUFEX-UHFFFAOYSA-N 288.372 3.513 0 50 CHAA C1=CC[C@@H](CNCc2coc(-c3ccccc3)n2)CC1 155676446 GFEMZSBITWEJDS-CQSZACIVSA-N 268.360 3.788 0 50 CHAA C[P@@](=O)(O)O[C@H](c1ccc(Cl)cc1)C(F)(F)F 4952014 CWEREINHHVRRNI-MRVPVSSYSA-N 288.589 3.775 0 50 CHAA Cc1ccc(/C=C/C(=O)NCc2ccccc2)c(C)c1 2534651 NVWRYECKOJQHOR-ZHACJKMWSA-N 265.356 3.633 0 50 CHAA O[C@@H](c1ccccc1)c1ccc([C@@H](O)c2ccccc2)cc1 1622470 LTOKTCJUEYLBCU-PMACEKPBSA-N 290.362 3.850 0 50 CHAA C[C@@H]1CN(C(=O)c2sccc2F)CCc2ccccc21 844929440 OMFGGKNHHFHFBZ-LLVKDONJSA-N 289.375 3.689 0 50 CHAA Cc1ccc(C)c(CN2CCN(Cc3ccccc3)CC2)c1 19537031 AHXXUJWKYVDELZ-UHFFFAOYSA-N 294.442 3.621 0 50 CHAA C[C@H]1CC[C@@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 2325772707 SVXHIKVMOIVFTM-BLLLJJGKSA-N 278.359 3.854 0 50 CHAA Fc1c(-c2cc[nH]c3nccc2-3)ccc2cnccc12 2325854856 YKZBZDRMWBGJDM-UHFFFAOYSA-N 263.275 3.869 0 50 CHAA Cc1cc(-c2cccc3c2OCO3)c2cnccc2c1 2325855142 JTVVUPWONWVFMC-UHFFFAOYSA-N 263.296 3.939 0 50 CHAA Oc1ccc([C@@H](c2ccccn2)c2ccccc2O)cc1 205935745 IUAQDGAFHHTBPU-GOSISDBHSA-N 277.323 3.673 0 50 CHAA in-vitro Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1C 143564 OQYSDZCKDSRSTB-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA COc1ccc(-c2cc(-c3ccccc3)nc(OC)n2)cc1 183778 JDLYWOKZWUGRGQ-UHFFFAOYSA-N 292.338 3.828 0 50 CHAA Cc1ccc(N2CCN(C3CCCCCC3)CC2)cc1 276952 ILNCLOLMDJZGOJ-UHFFFAOYSA-N 272.436 3.840 0 50 CHAA Cc1ccc(S(=O)(=O)c2cc(C)c(C)c(C)c2)cc1 401241 PYJLVTIBFUDJOD-UHFFFAOYSA-N 274.385 3.753 0 50 CHAA CCC[C@@H](C)NC(=O)c1cc(Cl)ccc1Cl 442210 YNMDRJLJMOCFIH-MRVPVSSYSA-N 260.164 3.912 0 50 CHAA CCOc1ccc(NC(=O)CCOc2cccc(C)c2)cc1 464738 KCIZTKNXEDSPGD-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA COc1ccc(C(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1 467042 SQGQQVPPSSIPJF-AWEZNQCLSA-N 284.355 3.962 0 50 CHAA CCCc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1 815600 DBWDAXKDUKQWIF-LLVKDONJSA-N 289.404 3.623 0 50 CHAA Cc1n[nH]c(C)c1CCCCCOc1ccccc1 2486272 RRTMGMBIQXPKJQ-UHFFFAOYSA-N 258.365 3.818 0 50 CHAA O[C@@]1(c2ccccc2)CCC[C@@H](NCCc2ccccc2)C1 3080589 QMHZMMJDSLLMCF-UXHICEINSA-N 295.426 3.649 0 50 CHAA CC(C)NC(=O)c1c(N)sc2c1CC[C@H](C(C)(C)C)C2 6563961 BKXIKQLSJPQYOO-JTQLQIEISA-N 294.464 3.620 0 50 CHAA Nc1[nH]nc(Cc2ccccc2)c1-c1ccc(Cl)cc1 22033641 WUVDVCYVZSJMLJ-UHFFFAOYSA-N 283.762 3.903 0 50 CHAA CN[C@@H](CN1CCCC1)c1ccc(-c2ccccc2)cc1 22464818 CFHKBGMDNLXECQ-IBGZPJMESA-N 280.415 3.710 0 50 CHAA COc1ccc([C@H](C)[C@@H](C)NCc2ccccc2)cc1 309882481 KAEJVAARGKLQPM-HUUCEWRRSA-N 269.388 3.977 0 50 CHAA C[C@@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H](C)O1 23282998 YWHAEDFZOJVVRV-RCDYEMGKSA-N 273.420 3.822 0 50 CHAA COc1cc(C)c(-c2cccc(-n3cnnc3)c2)c(C)c1 67850703 KXKBXESOGYDKMG-UHFFFAOYSA-N 279.343 3.560 0 50 CHAA COc1ccc2c(c1)c(C=O)cn2Cc1ccccc1 1235080 MNAITTYQKNPQJH-UHFFFAOYSA-N 265.312 3.511 0 50 CHAA COCc1ccc(NC(=O)Nc2ccc(C)cc2F)cc1 252498136 QUSCEMIPCQQCGL-UHFFFAOYSA-N 288.322 3.925 0 50 CHAA C[C@@H]1CCC[C@H](NC(=O)[C@]2(C)CC2(Cl)Cl)[C@@H]1C 6522745 FYNCDKRQFLAWQU-SVDPJWKOSA-N 278.223 3.511 0 50 CHAA Cc1nc([C@@H](C)Nc2ccc3cc[nH]c3n2)cs1 72163711 UHPRYCMMMIZWAO-MRVPVSSYSA-N 258.350 3.501 0 50 CHAA Cc1ccccc1[C@H](C)Cc1nc(-c2cncs2)no1 445579445 KODHCODSHFQIDN-LLVKDONJSA-N 285.372 3.848 0 50 CHAA C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1nc2ccccc2s1 241383108 MSPCBPCVYURCET-WZRBSPASSA-N 286.400 3.616 0 50 CHAA CCCCC(=O)NCCN(C(=O)CCCC)C(CC)CC 241401151 NBNCCNISBICUQE-UHFFFAOYSA-N 298.471 3.500 0 50 CHAA c1c(-c2nc([C@H]3CCOC3)no2)sc2c1CCCCC2 96149972 AYFKYQRXHUIHAU-NSHDSACASA-N 290.388 3.571 0 50 CHAA COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]3CC[C@@H](c4ccccc43)[C@H]21 254679963 TXQRANBDSQOWKX-UXJCHEOYSA-N 282.383 3.699 0 50 CHAA Cc1cc(C(=O)N(Cc2ccsc2)c2cccnc2)co1 193502839 BRAWPLAOHAVBHR-UHFFFAOYSA-N 298.367 3.892 0 50 CHAA O=C(O)c1ccc(Cl)c2c(Cl)ccc(C(=O)O)c12 16134194 JSNPDRKCMZWQJV-UHFFFAOYSA-N 285.082 3.543 0 50 CHAA CC[C@@H]1CN(c2cc(C)nc3ccccc23)CC[C@]1(C)O 248337275 PTFNHGPEVSUAMV-KDOFPFPSSA-N 284.403 3.531 0 50 CHAA CC(C)c1ccc([C@H](C)NC(=O)c2cccnc2)cc1 12382947 VPQIDHFAXOGSFJ-ZDUSSCGKSA-N 268.360 3.696 0 50 CHAA Fc1ccc2c(c1)[nH]c1ncnc(OCc3ccccc3)c12 1875389305 JKEOZLYLOJOAOG-UHFFFAOYSA-N 293.301 3.829 0 50 CHAA COc1ccc(OC(=O)c2cc3ccccc3o2)cc1 133164 IYFYVRZWHQFEKZ-UHFFFAOYSA-N 268.268 3.661 0 50 CHAA Cc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1 141486 RRPHYEUUOKGZAK-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA Nc1nc(-c2cccc(OCc3ccccc3)c2)cs1 3722650 FNQBSONNFPOMMI-UHFFFAOYSA-N 282.368 3.971 0 50 CHAA Cc1cc(C)c[n+](CCCCCC[n+]2cc(C)cc(C)c2)c1 4774659 FFCPWQIBFRHUEJ-UHFFFAOYSA-N 298.474 3.756 0 50 CHAA CCNCc1ccccc1OCc1ccc(C)cc1 6744542 MZICNEIPSWEQDY-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA COc1ccc2[nH]c(C)c(CC=C(Cl)Cl)c(=O)c2c1 8986426 AJTCPRMYTWLPJP-UHFFFAOYSA-N 298.169 3.707 0 50 CHAA OC1(Cc2ccncc2)c2ccccc2-c2ccccc21 15781472 POPUVAKNDCSCDH-UHFFFAOYSA-N 273.335 3.541 0 50 CHAA COC(=O)N[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 25758946 PALNYLQPUKZFGP-CQSZACIVSA-N 289.718 3.891 0 50 CHAA CCCn1c(CNc2ccccc2O)nc2ccccc21 228172 ORCLWERNIDQHJQ-UHFFFAOYSA-N 281.359 3.764 0 50 CHAA CCn1cc(-c2cccc([C@@H](C)N3CCCC3)c2)cn1 426433686 QTUJYEYFFWAQTK-CQSZACIVSA-N 269.392 3.727 0 50 CHAA OCc1ccnc(/C=C/c2ccc(C(F)(F)F)cc2)c1 97775639 TTWHXZIQGQZSKN-ZZXKWVIFSA-N 279.261 3.763 0 50 CHAA N[C@@H](C1CCCCCC1)C1(O)CCCCCCC1 958528175 KRKKBOWSWFCMRW-HNNXBMFYSA-N 253.430 3.760 0 50 CHAA CCC1CCC(N(C)C[C@H](O)c2ccccc2)CC1 213461 XJSQKDSUIQYAFJ-PREGVCBESA-N 261.409 3.621 0 50 CHAA Cc1cccc(Nc2nc(-c3ccncc3)cs2)n1 613276 LOMSSLWUSYZMFI-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA Brc1cccc(-c2nc3ccccc3[nH]2)c1 262394 KLPQPEGYDCWTKZ-UHFFFAOYSA-N 273.133 3.992 0 50 CHAA in-vitro CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1 285029 GZRGHDIUPMPHCB-UHFFFAOYSA-N 254.285 3.884 0 50 CHAA in-vitro Brc1ccc(NC2CCCCC2)nc1 21794037 KKGJOCDSOQJOJA-UHFFFAOYSA-N 255.159 3.589 0 50 CHAA in-vitro Cc1cc(C)n(C(=O)[C@@H](C)Oc2ccc(Cl)cc2C)n1 447674 KJOAMUNSQHRQCE-GFCCVEGCSA-N 292.766 3.569 0 50 CHAA C[C@@H]1CCCc2sc(-n3cccc3)c(C(=O)O)c21 12404796 SGXDYJWYZLBRPH-SECBINFHSA-N 261.346 3.677 0 50 CHAA Cc1cc(-c2ccncc2)ccc1NC(=O)c1cccnc1 19732155 CLTJXFSXFACNND-UHFFFAOYSA-N 289.338 3.704 0 50 CHAA CCCCOc1ccc(CSCCN)cc1Cl 1810730 VYDAOQRVAOEGAW-UHFFFAOYSA-N 273.829 3.711 0 50 CHAA CC1(C)CC[C@@H](N2CCC(CCn3cccn3)CC2)C1 1857678790 RLKLFRFEAYWLQU-MRXNPFEDSA-N 275.440 3.564 0 50 CHAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 248329285 DBPIPTPJHVEPCI-JLZZUVOBSA-N 291.350 3.541 0 50 CHAA CC(C)(Cc1ccccc1)NC(=O)Nc1ccccc1 40621056 JATWEJUSHJLVLS-UHFFFAOYSA-N 268.360 3.829 0 50 CHAA c1cnc2c(-c3sccc3C3CC3)cncc2n1 2325855903 TVCCWOYCZDBMDL-UHFFFAOYSA-N 253.330 3.631 0 50 CHAA CN(Cc1ccccc1)C(=O)c1cc2ccccc2o1 133148 SZPGVRDRUROBMX-UHFFFAOYSA-N 265.312 3.705 0 50 CHAA Cc1cc(C)n2nc(-c3ccc(Cl)cc3)cc2n1 171387 NZEXBHPZEQDICK-UHFFFAOYSA-N 257.724 3.667 0 50 CHAA Cc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 297105 BTXHSOXAFPVUEO-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA O=C(NC1CCCCC1)C1(c2ccccc2)CCCC1 457618 VYZYNNCLDYDOLQ-UHFFFAOYSA-N 271.404 3.947 0 50 CHAA CC[C@H](Oc1ccccc1)c1nc(-c2cccnc2)no1 471689 NMHFLLVRFJIBLG-AWEZNQCLSA-N 281.315 3.662 0 50 CHAA CC[C@@H](C)OC(=O)Sc1nc2ccccc2[nH]1 405793 XPTPECAKGQMODB-MRVPVSSYSA-N 250.323 3.590 0 50 CHAA O=C(NCCc1ccccc1)C1(c2ccccc2)CCCC1 1148738 PNOFMFVWEVFLAS-UHFFFAOYSA-N 293.410 3.857 0 50 CHAA Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)c(C)c1 4554730 USKXRCSMYOLFDJ-UHFFFAOYSA-N 299.757 3.686 0 50 CHAA CCOc1cc2ccccc2cc1C(=O)Nc1ccccn1 4708873 TYPDXWDBOSYOBY-UHFFFAOYSA-N 292.338 3.886 0 50 CHAA Oc1cc(-c2ccccc2)nn1-c1nc2ccccc2s1 100565113 WNAHBSZZRSMTAU-UHFFFAOYSA-N 293.351 3.855 0 50 CHAA aggregator CC(C)(CO)[C@@H](NCc1ccc(F)cc1)c1ccccc1 225672723 SDJRMRJBRZFRJZ-KRWDZBQOSA-N 287.378 3.675 0 50 CHAA Cc1c(C)n(C(=O)CN2CCC(C)CC2)c2ccccc12 54097288 TZDKNVWAMSXZSM-UHFFFAOYSA-N 284.403 3.630 0 50 CHAA Clc1cc2c3c(ccc(Br)c3n1)OCC2 113191627 WTMWNZRPJAVCPA-UHFFFAOYSA-N 284.540 3.586 0 50 CHAA C[C@H](C(=O)O)[C@H](C(=O)c1ccccc1)c1ccc(F)cc1 4110394 LESZDLMKMPPZLG-NHYWBVRUSA-N 286.302 3.513 0 50 CHAA Cn1c(Cl)cnc1/C=C/c1ccc2ccccc2n1 253401017 NNVISDDOTWPJBZ-CMDGGOBGSA-N 269.735 3.792 0 50 CHAA COC(=O)c1cc2c(s1)CN(c1ccccc1Cl)C2 2731965 QKDCNTMTPIXXKL-UHFFFAOYSA-N 293.775 3.708 0 50 CHAA CN(C)C(=O)c1cccc(COc2ccccc2Cl)c1 2750826 UZROPRPQKWAMKM-UHFFFAOYSA-N 289.762 3.621 0 50 CHAA COc1cccc([C@@H]2CCCCN2C(=O)CCSC)c1 77288098 ITVRHFCCBZWPSH-HNNXBMFYSA-N 293.432 3.502 0 50 CHAA Cc1cccnc1C[C@H](C)Nc1nccc(C2CCCC2)n1 71748228 MIZDUAPPJHOXPW-AWEZNQCLSA-N 296.418 3.881 0 50 CHAA CC[C@H](c1ccccn1)N(C)Cc1cc(C(C)C)no1 216293844 SOWVREKJCXVSJG-MRXNPFEDSA-N 273.380 3.776 0 50 CHAA Cc1ccc(F)cc1NCc1nnc(-c2cccs2)o1 124825787 YLWJDZSVUUPVSK-UHFFFAOYSA-N 289.335 3.858 0 50 CHAA Cc1ccc(-c2cccc(C(=O)N3C[C@H](C)O[C@H](C)C3)c2)o1 215267616 LBJOCYVJAZUAMS-OKILXGFUSA-N 299.370 3.504 0 50 CHAA CC(C)(C)OC(=O)N1CCCC[C@@H]1c1cccnc1 34607554 QNCDRZOVLOOHOP-CYBMUJFWSA-N 262.353 3.544 0 50 CHAA in-vitro Fc1ccc([C@H]2CCCN2Cc2ccc3nonc3c2)cc1 72152899 FJUVCTHEXWDPGE-QGZVFWFLSA-N 297.333 3.699 0 50 CHAA Cn1ncc2cc(-c3ccc(F)c4cccnc34)ccc21 426545392 UDNNWZLVXGXGJV-UHFFFAOYSA-N 277.302 3.928 0 50 CHAA Cc1cc(C(=O)N[C@H]2CCCc3sc(Cl)cc32)no1 292073657 IWDFQOAGSIQTNF-VIFPVBQESA-N 296.779 3.505 0 50 CHAA C=Cc1ccc(C(=O)N2CC(Cc3ccc(C)cc3)C2)cc1 618889284 KHSCDPDABPRLBA-UHFFFAOYSA-N 291.394 3.953 0 50 CHAA CCCc1[nH]ccc1C(=O)Nc1ccc2ncccc2c1 1336705478 JOFQYAQJWVPIAI-UHFFFAOYSA-N 279.343 3.768 0 50 CHAA Cc1nc[nH]c1CN(C)C[C@]1(c2ccccc2)CC1(C)C 952968055 JHDGBRJTQHOVRN-SFHVURJKSA-N 283.419 3.518 0 50 CHAA CCC[C@H]1CN(Cc2cccc(SC)c2)C[C@@H]1N(C)C 1565513908 VFINURZFXMDLFX-RDJZCZTQSA-N 292.492 3.571 0 50 CHAA Cc1ccccc1[C@H](N[C@@H](C)[C@H](C)c1ccccc1)C(=O)O 408521856 VBIQCCDTRMEGBS-MPGHIAIKSA-N 297.398 3.903 0 50 CHAA CN(C)[C@H]1CCC[C@@H]1Nc1ccc2cccc(Cl)c2n1 1615697688 UPIFDOVGKXOJDX-KBPBESRZSA-N 289.810 3.783 0 50 CHAA CCCn1c(NCc2ccco2)nc2ccccc21 513251 NGLVIFBDNDEZEJ-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA O=C(/C=C/c1ccco1)N1CCC[C@H](c2ccccc2)C1 286637 JNJPCLUPFAZISK-OFAQMXQXSA-N 281.355 3.699 0 50 CHAA CCCCC(=O)C1CCN(Cc2ccccc2)CC1 2288996 ONFRGMUPERGCQP-UHFFFAOYSA-N 259.393 3.658 0 50 CHAA Cc1ccc(C(=O)Nc2nc3c(C)cccc3s2)o1 1056578 KBCFQYCORQNWRG-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA Cc1ccc(C(=O)NCc2ccccc2Cl)cc1C 461836 ULTCXUAAZZUFEK-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA C[C@H]1CCCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1 463832 PLIJLLYEPHOWNY-LBPRGKRZSA-N 295.810 3.898 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2)cc1 451102 OLNDDVGFEKRQCU-CQSZACIVSA-N 283.371 3.885 0 50 CHAA O=C(CCCOc1ccc(Cl)cc1)N1CCCCC1 1773843 GZCZNGWMCRHVAA-UHFFFAOYSA-N 281.783 3.512 0 50 CHAA Cc1cc2c(NCCc3ccccc3)ncnc2s1 2877118 FNHYYGATEFFJMM-UHFFFAOYSA-N 269.373 3.654 0 50 CHAA COc1ccc(-c2cc3ccccc3[nH]2)c(OC)c1OC 12404967 LONKBHNTWPLNNR-UHFFFAOYSA-N 283.327 3.861 0 50 CHAA in-vitro NCc1ccc(CNCc2ccc(C(F)F)c(F)c2)cc1 904373636 HFRPMYSAUWUOFS-UHFFFAOYSA-N 294.320 3.512 0 50 CHAA FC(F)c1cnc(N2C[C@@H](F)C[C@@H]2c2ccccc2)nc1 1875306551 KBOSZQUVNUWBFZ-QWHCGFSZSA-N 293.292 3.704 0 50 CHAA CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1 1651 FQQIIPAOSKSOJM-UHFFFAOYSA-N 276.383 3.678 0 50 CHAA biogenic,world Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 36596 FQSVUFOEUWDJPO-UHFFFAOYSA-N 297.379 3.949 0 50 CHAA Clc1ccc(Cl)c(NCn2nnc3ccccc32)c1 50228 FQBHFCCYJGLNRV-UHFFFAOYSA-N 293.157 3.808 0 50 CHAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1O 192476 LFKFRUIOKSHGEJ-UHFFFAOYSA-N 296.351 3.768 0 50 CHAA c1ccc(-c2noc(CCC3CCCCC3)n2)nc1 205837 UXKWDZUSSDRMMH-UHFFFAOYSA-N 257.337 3.645 0 50 CHAA CN(C)C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1 317254 XYOVUUGQJWBILI-UHFFFAOYSA-N 291.354 3.747 0 50 CHAA Cc1ccc(NC(=O)CSCc2ccccc2)cc1 402141 OCQNAYVZXMSMCO-UHFFFAOYSA-N 271.385 3.867 0 50 CHAA O=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1 408609 OJKDKFWXRPRPRP-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O 1319510 DNXHEGUUPJUMQT-LHHMISFZSA-N 270.372 3.817 0 50 CHAA in-vitro C[C@@H](CCc1ccc(O)cc1)N(C)CCc1ccccc1 2499384 KJAVDHZFEIJNMJ-INIZCTEOSA-N 283.415 3.888 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2ccc(N(C)C)cc2)c1 3086096 UIWHDFBDUNZVFR-UHFFFAOYSA-N 297.358 3.599 0 50 CHAA Cc1cc(C)c(OCCN2CCC[C@H](C)C2)c(C)c1 4906676 IFQQLQDQMCRAGN-ZDUSSCGKSA-N 261.409 3.723 0 50 CHAA Cc1ccc2oc([C@H]3CC(=O)Nc4onc(C)c43)c(C)c2c1 65372060 AXIJLCSWWWYVKJ-LBPRGKRZSA-N 296.326 3.820 0 50 CHAA Cc1ccc([C@@H](O)c2ccc(Cl)c(F)c2)cc1 4242518 KQJJDUMRMOLNEM-CQSZACIVSA-N 250.700 3.869 0 50 CHAA Cc1cc(CN(Cc2ccccc2C)CC(C)C)n(C)n1 63833089 FGIUWIWHYHWFSD-UHFFFAOYSA-N 285.435 3.695 0 50 CHAA COc1ccc(CNC(C)(C)c2ccc(C)nc2)cc1F 353182045 NOGGTJUYMVTFOD-UHFFFAOYSA-N 288.366 3.563 0 50 CHAA CCN(C/C=C/c1ccc(F)cc1)C[C@@H]1CCCCO1 214973533 RERULZSSIZXLMV-RTRPANQVSA-N 277.383 3.730 0 50 CHAA C[C@@H](c1ccccn1)N(C)Cc1ccccc1N1CCCC1 131668740 LKVKZDFGAQXSCJ-INIZCTEOSA-N 295.430 3.875 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)Nc1ccc2[nH]ncc2c1 96132946 YUMWKGSJPPWGIJ-CQSZACIVSA-N 284.363 3.525 0 50 CHAA CC(C)n1cc(C=O)c2c(F)c(F)c(F)c(F)c21 140777884 NOVUVBLXTPBBKA-UHFFFAOYSA-N 259.202 3.591 0 50 CHAA O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12)C12CC3CC(CC(C3)C1)C2 244691010 JAZKDACWVNPJNO-GHTWFLQVSA-N 299.458 3.611 0 50 CHAA CC[C@@H](NC(=O)C1C(C)(C)C1(C)C)c1ccc(C)cn1 584887369 CZHXLEOGGHSVOJ-GFCCVEGCSA-N 274.408 3.640 0 50 CHAA CCCCN1CCC[C@@H](c2c[nH]c3ncccc23)C1 1473721576 WLYXOIFCVPMQJZ-CYBMUJFWSA-N 257.381 3.542 0 50 CHAA C[C@H](C1CC1)n1cc(NC(=O)c2ccc3cc[nH]c3c2)cn1 186419558 RIPREIQFHFWEHC-LLVKDONJSA-N 294.358 3.588 0 50 CHAA CCCCC1CCC(C(=O)N[C@H]2CC[C@@H]2C)CC1 557768573 WWUOTVZVPMRGPS-PPWQZUPISA-N 251.414 3.898 0 50 CHAA C[C@@H](CN[C@H](C)c1nc(Cl)ccc1F)c1nccs1 1614691978 PYJMJWKDWBZLPF-DTWKUNHWSA-N 299.802 3.785 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)COc1ccccc1C 449388 DUIUWIOJRSVTSP-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCn1c(/C=C/c2ccccc2)nc2ccccc2c1=O 4019283 CEGAREJKMWDAQN-OUKQBFOZSA-N 276.339 3.587 0 50 CHAA CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1 11864785 DIDSUCIWERDHBV-SFHVURJKSA-N 297.398 3.798 0 50 CHAA O=C(Cc1cccs1)NCc1ccc(-c2ccccc2)o1 16649244 OTWLXPWWDSSTBX-UHFFFAOYSA-N 297.379 3.867 0 50 CHAA Cc1cc2[nH]cc(CC(=O)O)c2cc1OCc1ccccc1 206382169 JZZZQJCJGDDKFZ-UHFFFAOYSA-N 295.338 3.682 0 50 CHAA C/C=C/c1ccc(OCCCN[C@H](C)CC)c(OC)c1 2825039 WMSMJFIAZKFKEU-LHRNQBEKSA-N 277.408 3.885 0 50 CHAA CC(C)(C)SCCNC(=O)CSCc1ccccc1 2989906 IUAZOMFFPDNKHS-UHFFFAOYSA-N 297.489 3.568 0 50 CHAA CC[C@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1 6730912 KCFOOFWUSLHIHZ-INIZCTEOSA-N 271.335 3.636 0 50 CHAA Cc1ccccc1C(=O)NCCc1cc2ccccc2o1 123943757 SNQRPBLDOMCFHZ-UHFFFAOYSA-N 279.339 3.714 0 50 CHAA Cc1cc(Cl)ccc1OCCN1C[C@H]2CC[C@H]1C2 102604135 MRXDRWSUHFDNRD-JSGCOSHPSA-N 265.784 3.512 0 50 CHAA COc1nscc1-c1cc2cnccc2cc1C 2325854737 RYQDQXAZTWPUKY-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA FC(F)(F)c1csc(-c2cccc3[nH]ncc23)n1 2325854986 CDBPNHYSLDRGFO-UHFFFAOYSA-N 269.251 3.705 0 50 CHAA CCOc1nnc(-c2ccc(OC)cc2)c2ccccc12 103844 OMEBTMXCVSXICY-UHFFFAOYSA-N 280.327 3.704 0 50 CHAA CCOc1cc(CN2CCc3ccccc3C2)ccc1OC 240153 QBJRQMPVAASCST-UHFFFAOYSA-N 297.398 3.652 0 50 CHAA CCCCN(C)C(=O)Nc1cccc(C(F)(F)F)c1 2147344 RYBAFJUSSSEUHM-UHFFFAOYSA-N 274.286 3.969 0 50 CHAA Cc1cc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)on1 21790803 SHCUAIHPEUHXOV-ZDUSSCGKSA-N 290.750 3.614 0 50 CHAA CCN(CC)CCCOc1cccc2ccccc12 2494149 CARILDYLBOTISK-UHFFFAOYSA-N 257.377 3.951 0 50 CHAA c1ccc(N2CCC(N[C@H](C3CCC3)C3CC3)CC2)cc1 324897800 HINYCZIEHOVTEM-LJQANCHMSA-N 284.447 3.824 0 50 CHAA CNC(=O)c1ccccc1-c1csc2ccccc12 32597705 DOYWKINTJDCPGH-UHFFFAOYSA-N 267.353 3.928 0 50 CHAA CC(C)c1cc(Br)cc(Br)c1N 36532704 OKIHDLUSXGDARZ-UHFFFAOYSA-N 293.002 3.917 0 50 CHAA CC(C)c1cc(C(=O)Nc2ccsc2Cl)cc(O)n1 186958665 ABIVWNHHFKZUAX-UHFFFAOYSA-N 296.779 3.878 0 50 CHAA CC(C)c1ccc2c(c1)[C@@H](NC(=O)c1ccncc1)CC2 187039497 OPGNTDBXGXTNFL-KRWDZBQOSA-N 280.371 3.622 0 50 CHAA COc1c(Cl)cc(Br)cc1Cl 35269634 OAYSFAKCFYRCRU-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA in-vitro Cc1cc(O)c(NC(=O)/C=C/c2ccccc2)cc1C 450830 FBXWOPUEBINLGA-CMDGGOBGSA-N 267.328 3.661 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1c1ccccc1 441605 ICQOAWOCSOHASF-CHWSQXEVSA-N 273.282 3.707 0 50 CHAA Cc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1 471924 USAMOGQFYDZGQP-UHFFFAOYSA-N 264.328 3.944 0 50 CHAA CCCCOCCCNC(=O)Nc1cccc(Cl)c1 2172482 HJFAUWQQYYXIBI-UHFFFAOYSA-N 284.787 3.668 0 50 CHAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(F)c1 12380867 OXMIJPDUUHJFLT-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCC1 4840680 FWQLGGRUCHXJGB-UHFFFAOYSA-N 287.281 3.843 0 50 CHAA CC[C@H](NC(=O)c1ccoc1C)c1ccc(C)cc1 6742116 QWWOFTXEPBKODP-HNNXBMFYSA-N 257.333 3.778 0 50 CHAA Clc1ccc(OCCCSCc2cncnc2)cc1 2325790529 RWQQULSLWXYINA-UHFFFAOYSA-N 294.807 3.832 0 50 CHAA Cn1cc(-c2ccc3sncc3c2)c2ccncc21 2325855412 YHLSUQVLKBLPLH-UHFFFAOYSA-N 265.341 3.850 0 50 CHAA Cc1ccc(CNC(=O)CSCc2ccccc2C)cc1 260443 FNECGBZWVSGFEV-UHFFFAOYSA-N 299.439 3.853 0 50 CHAA Cc1cccc(NC(=O)Cc2ccc(F)cc2)c1C 318150 SSMUJOLAKFCKQC-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCCc1nnc(NCc2ccc(Cl)cc2)s1 381793 WOTLAVBCFSHUID-UHFFFAOYSA-N 267.785 3.756 0 50 CHAA CC[C@]1(O)CCC[C@H]2CN(Cc3cccc4[nH]ccc34)C[C@H]21 2356159681 MOSFHMUJJCOVBD-WDYCEAGBSA-N 298.430 3.541 0 50 CHAA c1ccc(CN2CCC[C@H](Oc3ccccc3)C2)cc1 64034271 NKJBWZQGCAPMGQ-SFHVURJKSA-N 267.372 3.730 0 50 CHAA Cc1noc(C)c1CN[C@@H](C)CCc1c[nH]c2ccccc12 67774369 NLFVOIYUAXCMMZ-LBPRGKRZSA-N 297.402 3.884 0 50 CHAA C[C@@H]1CCC[C@@H]1NC[C@H]1CCO[C@H]1c1ccccc1 252486918 OJLYCWOBLDGNPS-SIXLDLHFSA-N 259.393 3.542 0 50 CHAA Nc1sc2c(c1-c1nnc(-c3ccccc3)o1)CCCC2 135804583 DXLCKUSVCSJJSE-UHFFFAOYSA-N 297.383 3.926 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@H]1CCC2=O 253928529 QGXBDMJGAMFCBF-RHHQKXHJSA-N 290.447 3.959 0 50 CHAA Cc1ccc(CN(C)CCCc2cccnc2)s1 299776642 BLCBXMSVCGSCIQ-UHFFFAOYSA-N 260.406 3.516 0 50 CHAA C[C@]1(CNc2ccnc3cc(Cl)ccc23)CCCO1 94804933 ZXACOBKKVOAXMJ-OAHLLOKOSA-N 276.767 3.869 0 50 CHAA O=C(c1ccccc1-c1ccccc1)N1CCCCC1 618392 OWEXFPBQCYLISO-UHFFFAOYSA-N 265.356 3.980 0 50 CHAA CCCC[C@H](/C=C/CC(OC)OC)N1CCCCC1 3070177 FWJQLJUOADUGMN-SLZMIMFISA-N 269.429 3.596 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cccc(Cl)c1 227222226 JSTMSRZLHGFHHD-QEJZJMRPSA-N 293.794 3.558 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1 438257 KEVFRICPKSWIBS-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA Cc1ccoc1C(=O)Nc1cccc(OC(C)C)c1 452817 MWYDEWGMCBTBTR-UHFFFAOYSA-N 259.305 3.628 0 50 CHAA COc1ccc(Cl)cc1/C=C1\SC(=S)N=C1O 17009549 YCJQKTBKSKFQEJ-UITAMQMPSA-N 285.777 3.678 0 50 CHAA in-vitro CCc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 453148 AYCXBSRFBPSGAB-ZDUSSCGKSA-N 269.344 3.655 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1F 455685 NSLBJTMQOYBHSP-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1cccc(F)c1 12380866 OXMIJPDUUHJFLT-JTQLQIEISA-N 293.725 3.885 0 50 CHAA CC[C@H](C)c1ccccc1NC(=O)c1cccnc1 342188 MYTHGUDXCUXDDA-LBPRGKRZSA-N 254.333 3.847 0 50 CHAA C[C@H](Nc1cnc2ccccc2n1)c1ccc(Cl)cn1 338486718 GPZJDZCOKDKWOF-JTQLQIEISA-N 284.750 3.851 0 50 CHAA Cc1cc(SCc2cccnc2)nc(-c2ccccn2)n1 1875288350 XUBVKSWHZXNMCC-UHFFFAOYSA-N 294.383 3.534 0 50 CHAA COc1ccccc1OCCCn1c(C)nc2ccccc21 2700819 BTETUORDJUONMW-UHFFFAOYSA-N 296.370 3.822 0 50 CHAA Cc1ccsc1/C=C/c1n[nH]c(-c2ccccc2O)n1 3906362 HMHGPALTYYKHFR-VOTSOKGWSA-N 283.356 3.718 0 50 CHAA O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1 146914 YLOKWKMPODCMBQ-UHFFFAOYSA-N 280.371 3.929 0 50 CHAA O=C(CCN1CC[C@@H](c2ccccc2)C1)c1ccccc1 177652 RYCCFHYTRHTQGU-GOSISDBHSA-N 279.383 3.749 0 50 CHAA Fc1c(F)c(F)c2c(cnn2-c2ccccc2)c1F 275533 JOIYWSBTZXSNTD-UHFFFAOYSA-N 266.197 3.582 0 50 CHAA CC[C@H](c1ccccc1)c1nc(-c2ccccn2)no1 312314 UWJDXBMJSWLFMS-CYBMUJFWSA-N 265.316 3.674 0 50 CHAA COc1cc(NC(=O)c2cccc(Cl)c2)cc(OC)c1 436005 BAYHKFDDYVVIRP-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CSc1ccccc1C(=O)N[C@H](C)c1ccccc1 614767 XFOOCJZLOKVLJE-GFCCVEGCSA-N 271.385 3.900 0 50 CHAA C[C@@H](NCCCNCc1ccccc1)c1ccccc1 2578553 DPNYTCRMUJTUIZ-MRXNPFEDSA-N 268.404 3.517 0 50 CHAA CN1CCN2CCc3ccccc3[C@@H]2c2cc(Cl)ccc21 4759680 VJIOOEKUNBUDGM-GOSISDBHSA-N 298.817 3.737 0 50 CHAA CCOC(=O)[C@H]1CCCN(Cc2cccc3ccccc23)C1 4834104 SJCRQQDKUWTIJP-KRWDZBQOSA-N 297.398 3.615 0 50 CHAA CCn1c(-c2csc3c2CC[C@@H](C)C3)n[nH]c1=S 6711030 UYBKIDBXIWDHQS-MRVPVSSYSA-N 279.434 3.814 0 50 CHAA CC1=C[C@H](c2ccccc2)n2c(nc3ccccc32)N1 100711226 ULQPGCHZLSRKSF-MRXNPFEDSA-N 261.328 3.955 0 50 CHAA Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)on1 21790799 SHCUAIHPEUHXOV-CYBMUJFWSA-N 290.750 3.614 0 50 CHAA O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1c1cccs1 247797355 DIFYOUUJGQEUKL-UPJWGTAASA-N 287.384 3.808 0 50 CHAA C[C@H](N[C@H](C)c1ccccc1Br)c1ncc[nH]1 138906072 OHEZFJCKQZNLSX-ZJUUUORDSA-N 294.196 3.584 0 50 CHAA COC(C)(C)[C@H](C)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 252479139 AZVYELUDMWHIMG-WHOFXGATSA-N 281.827 3.989 0 50 CHAA FC(F)(F)c1ccc(S)c(Br)c1 36532977 GTBJPCSVDHUDFU-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA Cn1ccnc1C(=O)c1cccc(-c2ccccc2Cl)c1 32541076 OWPNOZUNYADQSA-UHFFFAOYSA-N 296.757 3.972 0 50 CHAA C/C(=C\C(=O)N[C@@H]1CCC[C@@H](C)C1)c1ccc(F)cc1 229692774 BGRXYDMSYOMQSG-LXEKJOJESA-N 275.367 3.924 0 50 CHAA Cc1cccnc1[C@@H]1CCC[C@@H](NCc2c(C)noc2C)C1 281198448 JZFOMYFQBUNDST-HZPDHXFCSA-N 299.418 3.811 0 50 CHAA C[C@@H]1C[C@H]1CC(=O)N(Cc1ccccc1)c1ccncc1 362026296 RLENUKIMIBGANO-ZBFHGGJFSA-N 280.371 3.661 0 50 CHAA CCSc1ccccc1NC(=O)c1cccc(C)n1 48656225 IXYIHGGYTSNZNM-UHFFFAOYSA-N 272.373 3.754 0 50 CHAA Cc1ccccc1C(=O)N(C)c1cc(F)ccc1F 161851094 WIKUQRPWNYTZIA-UHFFFAOYSA-N 261.271 3.550 0 50 CHAA COC(=O)c1ccc(-c2ccc(C=O)cc2)cc1Cl 97757093 DIAOXNDRWOXORR-UHFFFAOYSA-N 274.703 3.606 0 50 CHAA COC(=O)c1cn(CCCCCF)c2ccccc12 95803983 ZTIFWEBSTLDAMT-UHFFFAOYSA-N 263.312 3.568 0 50 CHAA in-vitro CCCCOc1ncc(Br)cc1Cl 233001915 UHNULDUIQOTKQI-UHFFFAOYSA-N 264.550 3.676 0 50 CHAA Cc1cc([C@@H]2CCCCN2Cc2nc3ccccc3[nH]2)no1 97553341 HFMDIJNIFVDVEA-INIZCTEOSA-N 296.374 3.587 0 50 CHAA Fc1c(Cl)ccc(I)c1Cl 263622971 CMHCXPQUJULJTH-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA COC(C)(C)C[C@H](C)NCc1c(C)ccc2ncccc12 670453892 JGAYDEPZCNNSME-AWEZNQCLSA-N 286.419 3.836 0 50 CHAA CCCCn1nc(C2CC2)nc1Cc1ccsc1 670453837 AOOVIIQORQZLBU-UHFFFAOYSA-N 261.394 3.608 0 50 CHAA CC1CCC([C@H](N)C2(O)CCCCCCC2)CC1 958528516 PLXDMCULDUSWFA-NRXISQOPSA-N 253.430 3.615 0 50 CHAA CCn1nc(-c2ccco2)nc1-c1cccn1C(C)C 952872935 RYPOZUBNOZZDFA-UHFFFAOYSA-N 270.336 3.607 0 50 CHAA C[C@H](NC(=O)C1CCC(c2ccccc2)CC1)c1cn[nH]c1 270173609 FISFRQKFVYBLNX-JEYLPNPQSA-N 297.402 3.561 0 50 CHAA CCc1nccn1C[C@H](C)NC1(Cc2ccccc2C)CC1 1506417968 MXDJBCFSUAHFQO-INIZCTEOSA-N 297.446 3.507 0 50 CHAA Cc1ccc(-c2ccnc(O)c2)c(-n2nc(C)cc2C)c1 1506404633 ZMVMVWQSSJLRGE-UHFFFAOYSA-N 279.343 3.565 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 6742498 KBKRLVNGAYWHAA-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA O=C(Nc1ccccc1F)c1ccc(F)cc1Cl 6741286 IQGGUKGHGHCSOM-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CC(C)c1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 5413913 CCYFHZVZJDVQRA-ZIAGYGMSSA-N 289.375 3.640 0 50 CHAA CC(C)[C@H]1CN(c2nccs2)C[C@@H](c2ccccc2)O1 1875246864 CTUQWKBRMMTAIA-CABCVRRESA-N 288.416 3.746 0 50 CHAA CC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2s1 181080 YEKYPNVFFZQMIV-UHFFFAOYSA-N 268.769 3.934 0 50 CHAA Cc1cc(NC(=O)[C@@H]2c3ccccc3C3CC2C3)cnc1C 1875328634 CNLUGWORRDAFRA-JRSKDTKFSA-N 292.382 3.928 0 50 CHAA CC(C)c1ccc([C@@H](C)NC(=O)c2cccnc2)cc1 12382946 VPQIDHFAXOGSFJ-CYBMUJFWSA-N 268.360 3.696 0 50 CHAA CC(C)Oc1cccc(N[C@H](c2cc[nH]n2)C(F)(F)F)c1 1775994067 RRCRTQSDPLSQIF-CYBMUJFWSA-N 299.296 3.912 0 50 CHAA Cc1cc(Cl)ccc1CN1CCCC[C@H]1C1(O)CC1 839143388 PNBQAWLXYDEWIM-HNNXBMFYSA-N 279.811 3.528 0 50 CHAA O=c1oc(-c2ccccc2F)nc2cc(Cl)ccc12 99931 PIWZORMCGSCBSX-UHFFFAOYSA-N 275.666 3.648 0 50 CHAA O=c1cc(NNc2ccccc2Cl)c2ccccc2o1 2080385478 KODKFRUDOGFFCM-UHFFFAOYSA-N 286.718 3.885 0 50 CHAA Oc1ccc(Cl)cc1-c1cc(C(F)(F)F)on1 237599 KEMDXDPWPFAJBO-UHFFFAOYSA-N 263.602 3.719 0 50 CHAA COC(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1 616780 GEQGZRUBMBVXOF-UHFFFAOYSA-N 282.339 3.629 0 50 CHAA CSc1ccccc1C(=O)N(C)Cc1ccccc1 1116573 XSERSDJJABDAPS-UHFFFAOYSA-N 271.385 3.681 0 50 CHAA CCCCOC(=O)c1ccc(N2CCCCC2)cc1 3880230 MYFPWZFFPQGSFM-UHFFFAOYSA-N 261.365 3.634 0 50 CHAA COc1ccc(CN(C)[C@H]2C[C@@H]2c2ccccc2)c(OC)c1 225542420 KIQHISXRKJPWKZ-MSOLQXFVSA-N 297.398 3.692 0 50 CHAA O=C(O)c1cccc(-c2ccccc2Br)c1 20391354 DEELEWDUQGZTHG-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA CC(C)c1nc(N)sc1-c1nc(-c2ccccc2)no1 22121495 KPYGCRUQYWOEBV-UHFFFAOYSA-N 286.360 3.566 0 50 CHAA Cc1cccc2c(C(=O)O)cc(-c3ccc(O)cc3)nc12 20418374 QDIMNIHQSBGSCT-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA CCN1C(=O)O[C@]2(C)CC(C)(C)c3ccccc3[C@]12C 1430406 UAORVLMKANAOQU-SJORKVTESA-N 273.376 3.814 0 50 CHAA C[C@@H](O)c1ccc(Oc2cc(F)ccc2F)cc1 71167955 HRJLAXOCLRVSPS-SECBINFHSA-N 250.244 3.810 0 50 CHAA COc1ccc(F)c(F)c1CN(C)[C@@H](C)c1ccncc1 216437192 GLDZBODHZPTWDR-NSHDSACASA-N 292.329 3.561 0 50 CHAA CCOC(=O)c1cc2c(Cl)ccc(C)c2nc1C 32099504 MLXDBZOEQRKMDW-UHFFFAOYSA-N 263.724 3.682 0 50 CHAA CCCCN(CC)[C@@H](C)c1nc(Cc2ccccc2)no1 132610111 IMJNYKRAJNIWRB-AWEZNQCLSA-N 287.407 3.843 0 50 CHAA Cc1ccccc1-c1nnc(CN2CCC[C@H]3CCC[C@H]32)o1 252481278 UPWMSCPALJQHEC-GDBMZVCRSA-N 297.402 3.810 0 50 CHAA CCCN(C(=O)OC(C)(C)C)c1ccc(O)cc1 261493913 LVXWLUGMNCIXTA-UHFFFAOYSA-N 251.326 3.544 0 50 CHAA CNc1nc(C)cc(NC[C@]2(c3ccccc3)CC2(C)C)n1 952872297 NHNSKLGYOWWBNR-SFHVURJKSA-N 296.418 3.607 0 50 CHAA COc1ccc(NC(=O)CCC2CCCC2)cc1OC 618378 NSQMRKNQAKEJHP-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA Cc1ccc(-c2noc(CCc3ccccc3)n2)cc1 443098 MIYIOYSJGIEFCH-UHFFFAOYSA-N 264.328 3.830 0 50 CHAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(C)cn2)C1(C)C 448547 NAGQIYUNSNZTJQ-JSGCOSHPSA-N 258.365 3.567 0 50 CHAA Cc1ccc(O)c(NC(=O)CCC2CCCCC2)c1 462199 DLMLMHMSHJXIOD-UHFFFAOYSA-N 261.365 4.000 0 50 CHAA CCCc1cnc(C)nc1N1CCC2(CCCC2)C1 1704338550 FSKULTKJLJVYET-UHFFFAOYSA-N 259.397 3.508 0 50 CHAA CCOc1ccc2ccccc2c1CNC[C@@H]1CCCO1 5019257 DBCSHZOYTICMCR-HNNXBMFYSA-N 285.387 3.507 0 50 CHAA C[C@@]12CCCCC1=N[C@H](c1ccccc1Cl)N2O 19606415 SLUSRXYCPIBMIJ-UONOGXRCSA-N 264.756 3.817 0 50 CHAA FC(F)(F)Oc1ccc(Br)c2cc[nH]c12 169725920 HXKVPJLAHMJNHM-UHFFFAOYSA-N 280.043 3.829 0 50 CHAA O=C([C@@H]1CCC2(CC2)C1)N1CC[C@@H](c2ccccc2)C1 1875306338 AORGTGHOTGATJY-HZPDHXFCSA-N 269.388 3.583 0 50 CHAA CC(C)(C)CN(CCCC(=O)O)Cc1ccc(F)cc1 1776002757 BMBDWWVXXUDYIV-UHFFFAOYSA-N 281.371 3.539 0 50 CHAA O=CN[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 332507 BGEISGVYMSGQEV-ZDUSSCGKSA-N 289.787 3.834 0 50 CHAA COc1c(Cl)cncc1-c1cccc(OC2CC2)c1 2325854507 HKHYOZQHXWCBHF-UHFFFAOYSA-N 275.735 3.952 0 50 CHAA Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1 130158 JWUSODRJBIHNGF-UHFFFAOYSA-N 298.367 3.888 0 50 CHAA CCCc1noc2c1C(=O)C[C@@H](C[C@H](C)SCC)C2 196771 OLHVLKQRRXYHLZ-WDEREUQCSA-N 281.421 3.904 0 50 CHAA COc1ccccc1NC(=O)O[C@H]1CCCC[C@@H]1C 396515 NAPJGNIEIAQPDH-AAEUAGOBSA-N 263.337 3.822 0 50 CHAA O=C(Nc1nc(-c2ccccc2)ns1)c1cccs1 612886 CHDAFYOXKXUPTN-UHFFFAOYSA-N 287.369 3.519 0 50 CHAA COC(=O)c1ccc(COc2ccc(Cl)cc2C)o1 2505994 XVBFXCXYOMFPPT-UHFFFAOYSA-N 280.707 3.607 0 50 CHAA Cc1ccc2c(O)c(CN3CCCCC3)c(C)nc2c1C 8714065 LYNPSTTZIHJMMN-UHFFFAOYSA-N 284.403 3.852 0 50 CHAA CCn1nccc1[C@H]1CCCN1C(=O)Nc1ccc(C)cc1 21791788 YMXIYILCJRZREV-OAHLLOKOSA-N 298.390 3.580 0 50 CHAA Fc1ccc2cc(-c3cc(C4CC4)ncn3)cnc2c1 1875248443 QPHLNDCCQAZCKM-UHFFFAOYSA-N 265.291 3.708 0 50 CHAA FC(F)(F)c1cccc(-c2cn3c(n2)CCCC3)c1 258632213 WJZPFEDGLBTKRT-UHFFFAOYSA-N 266.266 3.905 0 50 CHAA C1=C[C@H](N2CCC3(CC2)OCCc2ccsc23)CCC1 334154089 QHOWSQHXYLDMJY-HNNXBMFYSA-N 289.444 3.721 0 50 CHAA C[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1ccco1 335868924 MXRSENLXMTZHEX-ZFWWWQNUSA-N 269.344 3.688 0 50 CHAA Cc1ccc([C@@H](C)CCN(C)Cc2noc(C(C)C)n2)o1 77439795 NMVIOBVEWLWIHM-LBPRGKRZSA-N 291.395 3.720 0 50 CHAA CCCCOc1ccc(C)cc1-c1cnc2nc(C)nn2c1 426473474 IUPHXGDHLKRKDB-UHFFFAOYSA-N 296.374 3.587 0 50 CHAA CCC[C@]12CC[C@@H]3c4ccc(O)cc4CCN3[C@@H]1CCC2=O 96028058 KKAVQDMECOIUDA-LMMKCTJWSA-N 299.414 3.603 0 50 CHAA C[C@H](NC(=O)CCC1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 245239190 GHASTKLRCQNJHQ-TUUVXOQKSA-N 263.425 3.898 0 50 CHAA Cc1cc2cccc(C(=O)Nc3cc(C(C)C)nn3C)c2o1 1940195046 JWYGPZIOZUGNDX-UHFFFAOYSA-N 297.358 3.850 0 50 CHAA CN(Cc1ccoc1)Cc1ccc([C@@H]2CCCO2)s1 823709251 RJVRDICCTFEXDT-AWEZNQCLSA-N 277.389 3.825 0 50 CHAA O=C(O)c1cc(-c2cccc(Cl)c2)ccc1F 44367163 YGQKSQYQFCMGHZ-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro CC(C)c1ccc2c(c1)[C@H](NC(=O)c1ccncc1)CC2 187039477 OPGNTDBXGXTNFL-QGZVFWFLSA-N 280.371 3.622 0 50 CHAA O=C(OCc1ccc2ccccc2c1)c1ccco1 618315 QGZYHNIXKVYLOJ-UHFFFAOYSA-N 252.269 3.790 0 50 CHAA CCCCc1nc(CN2C[C@@H]3C[C@@]3(CC)C2)c(Cl)[nH]1 1772811141 SNRQRTAANPBUNR-NHYWBVRUSA-N 281.831 3.638 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)CCCc1ccccc1 16580505 HNMGMGXGAYDEBZ-HNNXBMFYSA-N 279.383 3.987 0 50 CHAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 5528005 JBJOLZYMYMUSKY-CYBMUJFWSA-N 295.448 3.547 0 50 CHAA C[n+]1c(/C=C\c2ccc(F)cc2)ccc2ccccc21 4582682 JIQUVNFLHUAJFM-WQLSENKSSA-N 264.323 3.974 0 50 CHAA C[C@@H](NC(=O)C1CC1)c1ccc(-c2ccccc2)cc1 6702496 DCKZJVKWAOOEDJ-CYBMUJFWSA-N 265.356 3.941 0 50 CHAA Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1F 4487286 MUVSVWQOUGUDBC-UHFFFAOYSA-N 283.302 3.877 0 50 CHAA O=C(NCc1ccco1)C(c1ccccc1)c1ccccc1 35963 UZTXASONHHJESB-UHFFFAOYSA-N 291.350 3.728 0 50 CHAA COc1cccc(Oc2nc3c(F)cccc3n2C)c1 1875327481 YVXOQBCNQUOQPP-UHFFFAOYSA-N 272.279 3.513 0 50 CHAA CCn1c(COc2ccccc2OC)nc2ccccc21 56275 OBRZBXSLWYFEJS-UHFFFAOYSA-N 282.343 3.644 0 50 CHAA CCN(CC)C(=O)c1cccc(-c2nc(C)c(C)c(C)n2)c1 2100557036 LXUZDZCKDFQMAA-UHFFFAOYSA-N 297.402 3.551 0 50 CHAA Cc1ccc([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)s1 2325741321 DGRPWSSUUMMQIK-WCFLWFBJSA-N 265.422 3.855 0 50 CHAA FC(F)(F)c1cccc(-c2cnc(=S)[nH]c2)c1 169966 RYJWLINXWRLRMN-UHFFFAOYSA-N 256.252 3.825 0 50 CHAA S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1 258033 WLAWXHSANCALTR-UHFFFAOYSA-N 275.204 3.786 0 50 CHAA Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3)cc2)n1 347194 OEZAWJMVRZPWPK-UHFFFAOYSA-N 291.354 3.741 0 50 CHAA COC(=O)c1cccc(NC(=O)CCC2CCCCC2)c1 367778 BMTUDCRGFPICLS-UHFFFAOYSA-N 289.375 3.772 0 50 CHAA CN1C(=O)C(C)(C)c2ccccc2[C@H]1c1ccccc1 396963 ODIRPLULUMZBLL-MRXNPFEDSA-N 265.356 3.526 0 50 CHAA O=C(NC1CCCCCC1)c1ccc(Br)cc1 4948532 HOUGKRWBWFTHFG-UHFFFAOYSA-N 296.208 3.902 0 50 CHAA CCC(C)(C)[C@H]1CCc2sc3nc[nH]c(=O)c3c2C1 9215907 DTOGNPDRDKHMIQ-VIFPVBQESA-N 276.405 3.526 0 50 CHAA CC1=C(C)C[C@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]2C1 100526889 ZUVHCABXHXUNFQ-HUUCEWRRSA-N 283.371 3.539 0 50 CHAA COc1ccc(CN(C)[C@H]2C[C@H]2c2ccccc2)c(OC)c1 252537115 KIQHISXRKJPWKZ-ROUUACIJSA-N 297.398 3.692 0 50 CHAA COC(=O)c1ccc(COc2c(C)cccc2Cl)o1 2534327 CWLRSQUQAOEFCY-UHFFFAOYSA-N 280.707 3.607 0 50 CHAA CC(C)(C)c1noc([C@H]2OCC[C@H]2c2ccccc2)n1 328634300 UABDJSUNCKJYTH-STQMWFEESA-N 272.348 3.612 0 50 CHAA CC1(C)C[C@H](NCc2cccnc2)c2ccc(F)cc2O1 151089688 HMFXOTJSMFYRPH-HNNXBMFYSA-N 286.350 3.613 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCC[C@@H]2CCC[C@H]21 173242424 RCJWOCIVPXHRCD-CMPLNLGQSA-N 279.771 3.531 0 50 CHAA Cc1nsc(C)c1NC(=O)N[C@@H]1CC12CCCCC2 606444422 XQWYDVDNOPCOMM-LLVKDONJSA-N 279.409 3.604 0 50 CHAA CC(C)[C@@H]1C=CCN1C(=O)Nc1ccc(F)c(Cl)c1 96164328 CMTLXIYVIBBRHS-ZDUSSCGKSA-N 282.746 3.907 0 50 CHAA CC1CCN(c2ccc(Br)c(F)c2F)CC1 230543750 MHYQLGIVGHWKGU-UHFFFAOYSA-N 290.151 3.964 0 50 CHAA COc1cc([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)ccc1O 245380188 SOHWVJPJRLXISV-INGWHHHGSA-N 288.387 3.937 0 50 CHAA O=C(O)CCCCc1cccc(-c2cccnc2)c1 534581119 UHELPICRDUDLAS-UHFFFAOYSA-N 255.317 3.546 0 50 CHAA CC(C)[C@@H](NC(=O)c1cccn1C(C)C)c1cccnc1 299792397 FLIHBJHHUFVMRK-MRXNPFEDSA-N 285.391 3.591 0 50 CHAA O=C(O)c1c(F)cccc1-c1ccc(Cl)cc1 65350343 SFMAPMJGEJWYBK-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C=O 206974803 XOYWBCGUCAECDP-UHFFFAOYSA-N 298.292 3.938 0 50 CHAA Cc1cccc(C2=CCN([C@@H](C)c3cnccn3)CC2)c1 184709405 AZBKXHNAYDFBTN-HNNXBMFYSA-N 279.387 3.635 0 50 CHAA C[C@@H]1CCC[C@H](OCC(=O)N2CCC[C@@H]2C2CCCC2)C1 170626224 PATINMGCBUPUQC-HYVNUMGLSA-N 293.451 3.763 0 50 CHAA CNc1ccc(Br)cc1C(F)(F)F 37461657 YYJZCLAEDZIIRR-UHFFFAOYSA-N 254.049 3.510 0 50 CHAA in-vitro CCCCCC(=O)c1[nH]c2ccccc2c1CC(=O)O 2026460 HRDDJVACOSYBQP-UHFFFAOYSA-N 273.332 3.558 0 50 CHAA CCOC(=O)[C@H](C)[C@H]1CCCc2c(C)ccc(C)c21 397151 ILBWYBANPKPUQG-UKRRQHHQSA-N 260.377 3.923 0 50 CHAA CCCOc1ccc(OCCN2CCC[C@@H](C)C2)cc1 2822837 TXXWLOZCYUANIW-OAHLLOKOSA-N 277.408 3.586 0 50 CHAA O=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl 396591 ZOOHDDDBFSOTCG-UHFFFAOYSA-N 285.130 3.908 0 50 CHAA O=C(Nc1nc2c(s1)CCCC2)c1cccc(Cl)c1 474285 JHYJUBMTTGRYSF-UHFFFAOYSA-N 292.791 3.928 0 50 CHAA CCC(CC)C(=O)Nc1cc(OC)c(Cl)cc1OC 453137 WOYAPERECATYHO-UHFFFAOYSA-N 285.771 3.732 0 50 CHAA Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1 461872 MZWKUYWUBBRDEQ-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA aggregator COC(=O)c1ccccc1SNc1ccccc1C 469267 FAUMVYFFXVIWFS-UHFFFAOYSA-N 273.357 3.901 0 50 CHAA C[C@@H](CC(=O)Nc1ccccc1F)c1ccccc1 859819 WMBJFAQDZLHGBQ-LBPRGKRZSA-N 257.308 3.958 0 50 CHAA CCc1ccc(CNCc2ccc(OC)cc2)cc1 5061206 RWOHMHDHUUKDHW-UHFFFAOYSA-N 255.361 3.547 0 50 CHAA CSc1ccccc1NC(=O)Cc1cccc(C)c1 13323081 WADMGRUVAKAIRC-UHFFFAOYSA-N 271.385 3.898 0 50 CHAA Cc1ccc(O[C@H](C)c2nc(-c3ccncc3)no2)cc1C 16489562 UTERTIQWWDNHQO-CYBMUJFWSA-N 295.342 3.888 0 50 CHAA CCOc1ccccc1NC(=O)c1ccc(F)c(F)c1F 16661479 SABZTYWFKAQGQX-UHFFFAOYSA-N 295.260 3.755 0 50 CHAA COc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1 4820327 VGKXOKRFZIBGFT-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA CCC[C@H](O)c1ccc(-c2cccc3nc(O)[nH]c23)cc1 1857713555 PHXQOCKBBHWCIH-HNNXBMFYSA-N 282.343 3.769 0 50 CHAA CCN(CC)CC(=O)c1ccc(-c2ccccc2)cc1 247806 HEJGSXRNXDWMAH-UHFFFAOYSA-N 267.372 3.878 0 50 CHAA C[C@H](NC(=O)c1ccccc1C1(C)CC1)c1cscn1 824987177 QIZYVCAIIBQPKJ-NSHDSACASA-N 286.400 3.686 0 50 CHAA COc1ccc(F)cc1Cn1c(C(=O)O)cc2ccccc21 1875304865 XYYXPIJHKWTXPF-UHFFFAOYSA-N 299.301 3.536 0 50 CHAA O=C1[C@H](c2ccc(F)cc2)CSc2nc3ccccc3n21 453380 PUFZYEVDZXDVFJ-LBPRGKRZSA-N 298.342 3.705 0 50 CHAA CC(C)(C)CC(C)(C)NC(=O)c1ccccc1F 1049153 BPTMRMJVYXUFII-UHFFFAOYSA-N 251.345 3.770 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccncc1)N2 4167920 YZFLWQYXBOQANK-RRQGHBQHSA-N 266.344 3.634 0 50 CHAA C=C1c2ccccc2NC(=O)N1c1ccc(F)cc1 8971588 IMDCACOBNSQGQC-UHFFFAOYSA-N 254.264 3.849 0 50 CHAA COc1ccc(C(=O)c2cc3cccc(OC)c3o2)cc1 1392939 HXJYEUDUEZSJHH-UHFFFAOYSA-N 282.295 3.681 0 50 CHAA COCc1ccc(NC(=O)Nc2ccccc2F)cc1 252481452 CMLGNLWJCJLNNA-UHFFFAOYSA-N 274.295 3.616 0 50 CHAA C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc(C2CC2)on1 172238657 DRYUWJSPAPYAMK-IUODEOHRSA-N 296.370 3.570 0 50 CHAA Cc1cnc(N[C@H]2CC[C@H](c3ccc(F)cc3)C2)nc1C 480570099 ZYTCEPIBQWLYEW-HOCLYGCPSA-N 285.366 3.981 0 50 CHAA C[C@H]1C[C@@H](c2nc(C(C)(C)c3ccccc3)no2)CCN1C 335242110 WLYWZSITZFTBRB-KBPBESRZSA-N 299.418 3.593 0 50 CHAA Cc1cc(CN2CCC[C@H]2[C@H]2CCCO2)c2ccccc2n1 284825720 QBYDOBIAFNJPSB-RBUKOAKNSA-N 296.414 3.687 0 50 CHAA Cc1occc1C(=O)N(C)c1ccccc1C(C)C 239352412 ACAZECWXYUOJAC-UHFFFAOYSA-N 257.333 3.988 0 50 CHAA Cc1ccc(-c2nnc(SCCc3cccnc3)[nH]2)cc1 134302891 HJXBXJXVVOPNED-UHFFFAOYSA-N 296.399 3.510 0 50 CHAA CC(C)C[C@@H](NC(=O)CCC(F)(F)F)c1cccnc1 223369891 YCVSODQMVOGGAA-GFCCVEGCSA-N 288.313 3.628 0 50 CHAA CCC1(C)CN(C(=O)N[C@H](c2ncccc2C)C(C)C)C1 291353413 OIFNGINLRBXRLF-AWEZNQCLSA-N 289.423 3.529 0 50 CHAA COc1ccc([C@@H]2CCCCCN2C(=O)[C@@H]2C[C@H]2C)cc1 246331470 ULQJVFOQBNRMGO-XYPHTWIQSA-N 287.403 3.795 0 50 CHAA CCCc1ccc(CNCC2(N(C)C)CCCCC2)o1 952869629 KRGZWNMQPRSBCB-UHFFFAOYSA-N 278.440 3.586 0 50 CHAA CCC(CC)c1nc2sc3c(c2c(=O)o1)CCC3 169986986 FANOMAGDDIJENT-UHFFFAOYSA-N 263.362 3.642 0 50 CHAA Cc1ccc(CN(C)CC[C@H]2CCCCO2)cc1F 1506430836 CELHHAUXVIUHRP-OAHLLOKOSA-N 265.372 3.525 0 50 CHAA CCOc1ccc(NCC[C@@H](O)c2ccc(F)cc2)cc1 5949227 QLDICCDOPKTAMN-QGZVFWFLSA-N 289.350 3.760 0 50 CHAA COc1ccc(C)cc1NC(=O)c1ccc(F)c(F)c1F 16624747 YPVBNYLJHUQZCX-UHFFFAOYSA-N 295.260 3.673 0 50 CHAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(N)=O)c2c1 991219 OHEFSTDRAUTVQT-UHFFFAOYSA-N 296.757 3.963 0 50 CHAA CCC(C)(C)c1nnc(NC(=O)C2CCCCC2)s1 6701773 WYNVILGHAQOVPR-UHFFFAOYSA-N 281.425 3.745 0 50 CHAA CCCCNc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O 4741289 JXGWERRQHARVSH-AWEZNQCLSA-N 295.386 3.601 0 50 CHAA COc1cccc2c(NC(=O)c3ccccc3)cc(C)nc12 16652095 HOQCCWBQSBIWGJ-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 59451 PUUGVPPTLNTKIM-UHFFFAOYSA-N 262.312 3.660 0 50 CHAA in-vitro Clc1ccc(Br)c(Br)c1 2567839 MTMKNVKLWIJHFL-UHFFFAOYSA-N 270.351 3.865 0 50 CHAA in-vitro Cc1ccc(Nc2ncnc3sc(C(=O)O)c(C)c23)cc1 20328575 HOLDBCXSPIUCEF-UHFFFAOYSA-N 299.355 3.750 0 50 CHAA CC(C)c1cncc(NC(=O)c2ccc3c(c2)CCOC3)c1 888236885 KCJUQXIYSXBHRJ-UHFFFAOYSA-N 296.370 3.530 0 50 CHAA CCO[C@H](C)c1ccc(-c2ccncc2OC)cc1 2100556530 FBTCVPOTIOTXCF-GFCCVEGCSA-N 257.333 3.855 0 50 CHAA CCc1nsc(N2CCC[C@H]2c2cc(F)ccc2F)n1 2325818717 UBHYWMJGEKRUQQ-LBPRGKRZSA-N 295.358 3.720 0 50 CHAA CCN(C(=O)[C@H](C)Oc1ccccc1)c1ccccc1C 30635 IFQOWOALWXCWRA-HNNXBMFYSA-N 283.371 3.815 0 50 CHAA COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1 37935 XZPYUJYIBAXLIJ-UHFFFAOYSA-N 297.310 3.702 0 50 CHAA Cc1cc(=O)oc2cc(OCc3ccc(F)cc3)ccc12 123060 ZOJWIXWYOSBCIA-UHFFFAOYSA-N 284.286 3.820 0 50 CHAA CC(=O)c1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1 130644 JLLASDVHIUJRLY-UHFFFAOYSA-N 259.349 3.510 0 50 CHAA C[C@H](O)c1nc2ccccc2n1Cc1ccc(Cl)cc1 210253 FZFMACOVHQCFGO-NSHDSACASA-N 286.762 3.791 0 50 CHAA Cc1ccccc1NC(=O)C1(c2ccccc2)CCOCC1 316980 GBRBZWOWURHJMP-UHFFFAOYSA-N 295.382 3.682 0 50 CHAA O=C(CCc1ccccc1)NC1C2CC3CC(C2)CC1C3 443026 ZDOMEVXXDPDCNN-UHFFFAOYSA-N 283.415 3.560 0 50 CHAA O=C(c1ccccc1F)N1C(=O)c2cccc3cccc1c23 2884241 YFGLDEBYPZIUBO-UHFFFAOYSA-N 291.281 3.780 0 50 CHAA C[C@@H](CC(C)(C)N1CCCCC1)OC(=O)C(C)(C)C 4957717 VBXXZAWRWWUSQH-ZDUSSCGKSA-N 269.429 3.619 0 50 CHAA CC(C)Oc1cccc(C(=O)NCc2ccc(F)cc2)c1 6697500 YMUFCKDXWAXBJZ-UHFFFAOYSA-N 287.334 3.543 0 50 CHAA COCCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1 8723090 NPBXZMPEXVOPEB-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CCC(=O)Nc1ccc(OC(=O)c2cccc(C)c2)cc1 8905468 LUQKJEFLLQLNNN-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA Fc1nn([C@H]2CCCCO2)c2ccc(Br)cc12 114546257 GCWXLPSTFDLJSF-LLVKDONJSA-N 299.143 3.637 0 50 CHAA Fc1ccc(-c2ccc(Cn3ccnc3)cn2)c(Cl)c1 65406664 KVADPTSAJGXOCG-UHFFFAOYSA-N 287.725 3.786 0 50 CHAA CCN1CC[C@H](N(C)Cc2ccccc2Cl)[C@@H](C)C1 229378067 NFWGKGMZTXRFBL-BBRMVZONSA-N 280.843 3.502 0 50 CHAA CCO[C@@H]1C[C@H](N[C@H](c2nccs2)C2CC2)C12CCC2 230223181 PGEDMXQKTUGDRT-MJBXVCDLSA-N 292.448 3.532 0 50 CHAA CC[C@H](C(=O)N1CCCC[C@@H]1CC)c1ccccc1 1469228 DLCSJRBAJANQRR-HOTGVXAUSA-N 259.393 3.971 0 50 CHAA FC(F)(F)CC(F)(F)C(Cl)(Cl)Cl 71790199 PBTBFYFONKOINH-UHFFFAOYSA-N 251.409 3.944 0 50 CHAA Clc1ccccc1[C@H]1CCN(Cc2cscn2)C1 215822096 KCVIUKLYQCTTDP-NSHDSACASA-N 278.808 3.786 0 50 CHAA CC[C@H](NC(=O)CCC(C)(C)C)c1ccc(C)cn1 426382588 BXEYBQAXURNODY-ZDUSSCGKSA-N 262.397 3.784 0 50 CHAA CO[C@@H](C)c1ccc(-c2cc(-c3nc(C)no3)ccn2)cc1 97784813 WACNQDNCDDTTQM-NSHDSACASA-N 295.342 3.814 0 50 CHAA CN(Cc1cc(C2CCCCC2)no1)C[C@H]1CCCCO1 244794693 QRRLJDHZKRKLIE-OAHLLOKOSA-N 292.423 3.723 0 50 CHAA CCC1(NC(=O)Nc2cn(-c3ccccc3)nc2C)CCC1 183751192 FBDDZOUMTJYUHH-UHFFFAOYSA-N 298.390 3.635 0 50 CHAA Oc1c(F)ccc(OCc2ccccc2)c1Cl 261494183 ROFMPAATQGAHCB-UHFFFAOYSA-N 252.672 3.764 0 50 CHAA O=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65349758 ABOXDRBKMYWVIH-UHFFFAOYSA-N 260.676 3.518 0 50 CHAA in-vitro CC(C)Oc1ccc(NC(=O)C[C@@H]2CCCO2)c(Cl)c1 188310647 UPUSBXKGEAEAAX-NSHDSACASA-N 297.782 3.635 0 50 CHAA Cc1cnccc1N1CCC(OCCc2ccccc2)CC1 191981084 IYFSHMICXCAOFZ-UHFFFAOYSA-N 296.414 3.618 0 50 CHAA CC(=O)NC(C)(C)C[C@H](C)N1CCC2(CCCCCC2)C1 1506408873 NBMROBOWCGOQFS-HNNXBMFYSA-N 294.483 3.726 0 50 CHAA O=C(CCC1CCCC1)Nc1ccc(F)cc1F 376024 UIBNGVQTTJCJHD-UHFFFAOYSA-N 253.292 3.874 0 50 CHAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)NC(C)(C)C 12380545 SRVXUSCZKVPPIT-GFCCVEGCSA-N 271.360 3.522 0 50 CHAA CCc1noc(C)c1C(=O)NC1CCC(C(C)(C)C)CC1 13330317 RPQMYMXMZUPDIW-UHFFFAOYSA-N 292.423 3.880 0 50 CHAA Cc1cccc(OCCN2CCC[C@H]2c2ccccn2)c1 19220085 GGHNDQZFMWYFHL-SFHVURJKSA-N 282.387 3.606 0 50 CHAA ON1C(c2ccccc2)=NNc2cc(Cl)c(Cl)cc21 6474821 DRYFNBOMWMIFAG-UHFFFAOYSA-N 294.141 3.976 0 50 CHAA COc1ccc(NC(=O)Cc2ccc(C)c(C)c2)c(OC)c1 5461099 HFYZDSDEARUNDU-UHFFFAOYSA-N 299.370 3.502 0 50 CHAA Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(C)c1 130238 YIJSSWZCBJHMEO-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA Cn1c(Nc2cccc(Cl)c2)nc2ccccc21 512983 YNZWVGCMZYGYOV-UHFFFAOYSA-N 257.724 3.970 0 50 CHAA Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccn3)nc12 2521469 CLNUJZLCVCZKFW-UHFFFAOYSA-N 298.729 3.957 0 50 CHAA in-vitro O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC[C@@H](CF)C1 881597072 NIUNVMVYQDTHJM-ZDUSSCGKSA-N 286.350 3.503 0 50 CHAA CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O 53359 HECYQAMBHBDMRR-UHFFFAOYSA-N 257.333 3.722 0 50 CHAA biogenic,in-vitro c1nc(NC2CCCCC2)c2c3c(sc2n1)CCC3 80567 HDNZDLPNJANCAO-UHFFFAOYSA-N 273.405 3.925 0 50 CHAA CCOc1ccc(C(=S)N2CCC(C)CC2)cc1OC 4694791 ZSFHWXKWLMMJCE-UHFFFAOYSA-N 293.432 3.501 0 50 CHAA Cc1ccc(Nc2ncc(-c3cccnc3)cn2)cc1 2325855344 SYLZKURKCDDGCT-UHFFFAOYSA-N 262.316 3.591 0 50 CHAA Cc1c(Cl)cccc1NC(=O)Cc1ccc(F)cc1 318446 WHWRPIVFGLVVMC-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA C[C@H](Sc1ccccc1)C(=O)NCCc1ccccc1 443857 GEXAAZQYMKEHAN-AWEZNQCLSA-N 285.412 3.526 0 50 CHAA Cc1cccc(NC(=O)CCC(=O)Nc2cccc(C)c2)c1 473704 UZAXGROSOXNDGU-UHFFFAOYSA-N 296.370 3.661 0 50 CHAA Cc1ccccc1-c1cc(N)n(-c2ccc(F)cc2)n1 2532569 XHIQYDULEJYSNL-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA Fc1ccc(Cn2c(Cl)nc3ccccc32)cc1 2569982 PGXALMVNIRPELS-UHFFFAOYSA-N 260.699 3.877 0 50 CHAA in-vitro CCN(CC)CCOCCOc1ccccc1C(C)(C)C 2896583 ZYOWIUIBDQZVLO-UHFFFAOYSA-N 293.451 3.721 0 50 CHAA CCC(=O)Nc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 4740580 CVMZEXBYTDLKKR-ZDUSSCGKSA-N 296.370 3.526 0 50 CHAA CCC(=O)N1N=C(c2ccc(CC)cc2)C[C@@H]1c1ccco1 4852659 OVFMLGXHJGEDCD-MRXNPFEDSA-N 296.370 3.930 0 50 CHAA CCC(CC)NC(=O)Nc1cc(Cl)ccc1C 6700013 GWIPAIIQPHIASB-UHFFFAOYSA-N 254.761 3.959 0 50 CHAA COc1ccc(C)cc1NC(=O)N[C@@H](C)c1ccccc1 6726930 IYZDYODTQVCULX-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCC(C)CC1 6743577 YFVIFNGBOBXENE-OAHLLOKOSA-N 295.810 3.756 0 50 CHAA Cc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1C 8298889 NSXKNLVJEPSPSV-UHFFFAOYSA-N 290.388 3.639 0 50 CHAA CCOc1cccc(C(=O)N[C@H](C)c2ccccc2)c1 8722809 GUSDQVYSNRKDAX-CYBMUJFWSA-N 269.344 3.576 0 50 CHAA CCN(C/C=C/c1ccccc1)Cc1ccccc1C(=O)O 55325526 RQSRSDQOIMGPFQ-DHZHZOJOSA-N 295.382 3.920 0 50 CHAA Cc1ccc([C@H]2CC(=O)Nc3cc(O)ccc32)c(C)c1F 65431400 KKRMVPKTYCIMEX-CQSZACIVSA-N 285.318 3.622 0 50 CHAA C[C@@H](CCCC(C)(C)O)NC/C=C/c1ccc(F)cc1 32518074 QIDXDKFTEVKKEV-DYLGSBMWSA-N 279.399 3.758 0 50 CHAA O=C1C[C@@H](/C=C/C=C/c2ccc(Cl)cc2)c2c[nH]nc2N1 67673701 SNJLNMATSKRGIV-JSHDPPCLSA-N 299.761 3.759 0 50 CHAA COC(=O)c1c(NC(=O)CC(C)(C)C)sc(C)c1C 4805824 XCAMCEPOUCTXKD-UHFFFAOYSA-N 283.393 3.526 0 50 CHAA CC(C)c1nnc(S[C@@H](C)c2ccccc2)n1C 338402486 ZZWPOLBDJCFLJL-NSHDSACASA-N 261.394 3.792 0 50 CHAA CC(=O)Nc1cccc([C@@H](C)N[C@H](C)c2cccc(O)c2)c1 237364977 VMWUSECJBYMNOD-CHWSQXEVSA-N 298.386 3.762 0 50 CHAA Cc1ccsc1-c1nccn1CCCOc1cccnc1 71762005 SFRJKTGFLPBWSK-UHFFFAOYSA-N 299.399 3.784 0 50 CHAA c1ccc2[nH]c(CN3CCC4(CCCC4)C3)cc2c1 215169331 JAGMYFLLAQKSBS-UHFFFAOYSA-N 254.377 3.934 0 50 CHAA CC1=CCN(C(=O)c2cc(C)nc3cc(C)cc(C)c23)CC1 426502886 KLAHQHXOMOVRDG-UHFFFAOYSA-N 294.398 3.952 0 50 CHAA C[C@@H]1[C@@H](NC(=O)[C@]2(C)CC2(Cl)Cl)CCC[C@H]1C 239046888 FYNCDKRQFLAWQU-WDCWCFNPSA-N 278.223 3.511 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1c[nH]nc1-c1ccccc1 96141319 AZUGMEJENNQXOT-HNNXBMFYSA-N 295.386 3.648 0 50 CHAA Cc1nc(COc2ccc(F)c3c2C(=O)C[C@@H]3C)c(C)o1 629111570 FXDZCSSDYXXHJZ-QMMMGPOBSA-N 289.306 3.699 0 50 CHAA CCCCNC(=O)Nc1cccc(Cl)c1Cl 2171138 UBIRPKVXIPWHQB-UHFFFAOYSA-N 261.152 3.915 0 50 CHAA CCOc1cccc([C@H](C)NCc2ccc(C)c(C)n2)c1 1615038211 MYGOVGKVMDVSDL-HNNXBMFYSA-N 284.403 3.948 0 50 CHAA CC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 2584343 MHLYNSLYUWMONA-UHFFFAOYSA-N 256.145 3.927 0 50 CHAA in-vitro Cc1cccc(C2(CC(=O)O)CCC(F)(F)CC2)c1 1772718271 IOKOBVNYNDPTAR-UHFFFAOYSA-N 268.303 3.917 0 50 CHAA CC(C)(C)c1cccc(OC/C=C/Cn2ccnc2)c1 12381763 UCZHMZWKGCGBQU-SNAWJCMRSA-N 270.376 3.816 0 50 CHAA CCOC(=O)c1c(-n2cccc2)sc(C)c1CC 12404805 PTIJVRHTXSZFID-UHFFFAOYSA-N 263.362 3.586 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3ccccc3)CC2)c1 16663057 WAGVQFDZQGWLIQ-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA CCN(CC)CCN[C@H]1CCCc2c1[nH]c1ccc(C)cc21 19790623 ATSUAZDYAGLGCM-SFHVURJKSA-N 299.462 3.785 0 50 CHAA CCCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1 1778351 ZOOIMUJPLINVFO-JLHYYAGUSA-N 287.403 3.938 0 50 CHAA FC(F)(F)[C@H]1CCC[C@H](c2nnc(-c3cccnc3)o2)C1 1117195357 SELSOOSOFGJYLO-ONGXEEELSA-N 297.280 3.968 0 50 CHAA CCc1cc(-c2nc(CC(C)(C)C(C)(F)F)no2)no1 1875291284 UFNMKURSMLZORU-UHFFFAOYSA-N 285.294 3.511 0 50 CHAA COc1cccc2cc(-c3cccc4nc(O)[nH]c34)oc12 1875324377 VXNQEROSYPEUJS-UHFFFAOYSA-N 280.283 3.690 0 50 CHAA C[C@@H](CNC1CCSCC1)c1ccc(F)cc1F 1474024359 KGZSRXRRBKRUMZ-JTQLQIEISA-N 271.376 3.554 0 50 CHAA CC1(C)C(c2ccccc2)=N[C@@H](c2ccccc2F)N1O 191895 FBFLSWJEJIDYHP-MRXNPFEDSA-N 284.334 3.797 0 50 CHAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(F)cc1 364944 CIPSMEPADRZIDW-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA O=C(Nc1cccc(F)c1)c1ccccc1Br 513672 JMNFVXNRERVQMS-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA Fc1cccc(CN2CCC(N3CCCCCC3)CC2)c1 317982 FQRQOXMOFWBSPL-UHFFFAOYSA-N 290.426 3.666 0 50 CHAA COc1ccc(OCCCCN2CCC(C)CC2)cc1 2957469 UKVWRLJORVQGRL-UHFFFAOYSA-N 277.408 3.586 0 50 CHAA CCCC[C@H](CC)CNC(=O)[C@H](C)Oc1ccccc1 2989082 SAZYCQHKLUDYGT-GJZGRUSLSA-N 277.408 3.787 0 50 CHAA CN1c2ccccc2N(C)C1c1c[nH]c2ccccc12 3185517 PJDVGBVYUOUJSW-UHFFFAOYSA-N 263.344 3.753 0 50 CHAA Fc1ccc(COc2ccccc2CNC2CC2)cc1 6701616 SPZCMONTTOTIPB-UHFFFAOYSA-N 271.335 3.657 0 50 CHAA COC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2C)cc1 6727120 AZYWPWKBCZHARE-UHFFFAOYSA-N 298.342 3.734 0 50 CHAA Cc1c(F)cccc1-c1ccc(CN[C@H](CO)C(C)C)o1 225456245 WMCCEVSRYIELNC-MRXNPFEDSA-N 291.366 3.501 0 50 CHAA CC(C)c1cc2c(s1)N[C@H](c1ccccc1)NC2=O 2730553 WFSDIJADVQOIAR-CYBMUJFWSA-N 272.373 3.726 0 50 CHAA O=C(O)c1ccc2oc(-c3ccccc3Cl)nc2c1 20158766 RQMFSMZMURCTTR-UHFFFAOYSA-N 273.675 3.846 0 50 CHAA O=C(Nc1nc2ccccc2s1)[C@H]1C[C@H]2CC[C@H]1C2 101079566 XFJCAJSVGYJLDR-DCAQKATOSA-N 272.373 3.671 0 50 CHAA CCOP(=O)(Cc1ccc(F)c(F)c1)OCC 34584772 VYGFPQWSAJPWSN-UHFFFAOYSA-N 264.208 3.731 0 50 CHAA CCc1nc(N[C@@H](C)c2cncs2)c2ccsc2n1 439127370 BBVHYMFJZKKKGE-QMMMGPOBSA-N 290.417 3.883 0 50 CHAA CO[C@@H](Sc1ccccc1)[C@@H](O)C1CCCCC1 43199031 MWQRWGXOBCUYGD-GJZGRUSLSA-N 266.406 3.692 0 50 CHAA CC(C)c1[nH]ccc1C(=O)N[C@H]1CCCc2occc21 284982644 AEHGCCNKRHVPKJ-ZDUSSCGKSA-N 272.348 3.539 0 50 CHAA O=C(c1ccc(-c2ccsc2)o1)N1CCCCC1 426589755 JZJGHBNRXYMLRS-UHFFFAOYSA-N 261.346 3.634 0 50 CHAA Cc1cnccc1CN[C@H]1C[C@H](c2ccc(F)cc2)C1 296054829 OYEDFIFSNGQCDJ-JCNLHEQBSA-N 270.351 3.565 0 50 CHAA CN(C)CCO[C@@H](c1ccc(F)cc1)c1ccccc1F 252510311 ZGSVAPHMVNXVJF-KRWDZBQOSA-N 291.341 3.632 0 50 CHAA COc1cc(C(=O)O)cc(-c2cc(F)cc(Cl)c2)c1 65351297 IFJAJJNWVWMRAO-UHFFFAOYSA-N 280.682 3.853 0 50 CHAA in-vitro CC[C@H](C)CCNCc1cc(F)ccc1-n1cccn1 952861196 DPQNVIHEHHTDFX-ZDUSSCGKSA-N 275.371 3.537 0 50 CHAA CCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccc(C)c1 170618235 DTFOCFQHGKMSLU-HNNXBMFYSA-N 282.343 3.676 0 50 CHAA Oc1cc(-c2nc(CCC(F)(F)F)no2)ccc1Cl 1615057977 WVXFDAYBWHOLSD-UHFFFAOYSA-N 292.644 3.591 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2ccccc2)cc1 295672 CTTZTGWLPSTARU-CYBMUJFWSA-N 253.345 3.740 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccccc1 452957 AFUKHYIYQMQJHN-UTZKEFOASA-N 279.383 3.837 0 50 CHAA CC[C@@H]1CCCCN1C(=O)Nc1cccc(C(C)=O)c1 5041878 IBNCSTSZAIYFBL-OAHLLOKOSA-N 274.364 3.686 0 50 CHAA O=c1c(-c2ccc(Cl)cc2)coc2cc(O)ccc12 5731172 CAMGISMGOXUYFB-UHFFFAOYSA-N 272.687 3.819 0 50 CHAA biogenic O=C(O)CCCCCCC/C(=N\O)c1cccs1 5024079 OZURAJGTUCHDFH-SDNWHVSQSA-N 269.366 3.742 0 50 CHAA Cc1ccc(N[C@@H]2CCCN(C(=O)C3CCC3)C2)cc1C 11938278 TVWJTAQQHRBMAZ-QGZVFWFLSA-N 286.419 3.506 0 50 CHAA Clc1ccc(CCNCc2cccnc2)c(Cl)c1 13281346 AOGYSXRTTSZVQB-UHFFFAOYSA-N 281.186 3.721 0 50 CHAA Cc1cc(OCCN2C[C@H](C)O[C@H](C)C2)ccc1C(C)C 16247729 XHPDEPFVXOATIQ-IYBDPMFKSA-N 291.435 3.606 0 50 CHAA CCOc1ccccc1OC/C=C/CN1CCC[C@@H](C)C1 16624016 ONOGONBMDGSOEO-FYCOFBDGSA-N 289.419 3.752 0 50 CHAA COc1ccc(-c2nc3ccccc3c(C(=O)O)c2C)cc1 115540 IYWWVUCWJCSYFI-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA in-vitro C[C@H]1C[C@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 680684702 AQXMFFJRKWGGRJ-IONNQARKSA-N 284.237 3.759 0 50 CHAA Cc1coc(C)c1C(=O)Nc1ccc(Br)cc1 9764048 ZRKGLIPIKVHAQP-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA CC[C@H](CC1CCCCC1)NCC1CCN(C(C)=O)CC1 871596635 WUWZJIFBFRCLSH-GOSISDBHSA-N 294.483 3.584 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CC2(CCCCC2)C1 1875296680 IMMWEBLWRYLSTJ-UHFFFAOYSA-N 297.761 3.672 0 50 CHAA CC(=O)c1cccc(NC(=O)COc2ccc(C)c(C)c2)c1 50486 YHYOYBYJMKXRGW-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA O=C(NCCc1cccs1)Nc1cccc2occc12 2325865301 WXGOCWCXEXZMQO-UHFFFAOYSA-N 286.356 3.859 0 50 CHAA Cc1ccc(C)c(CSC[C@@H]2[C@H]3CCOC[C@H]32)c1 2325875321 NSACDXITZAUVGF-ARFHVFGLSA-N 262.418 3.819 0 50 CHAA O=C(Nc1ccccc1)N1CCCc2ccccc21 157294 RXYDFGCDLFMFIQ-UHFFFAOYSA-N 252.317 3.671 0 50 CHAA CCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 397843 RCMIESDIVIZSDX-UHFFFAOYSA-N 252.528 3.995 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1 1801456 CBBDPDJWMQBXKG-UHFFFAOYSA-N 283.327 3.506 0 50 CHAA COc1ccc(-c2nnc(-c3ccc(OC)cc3)s2)cc1 2385218 DVQXASGKXILAJS-UHFFFAOYSA-N 298.367 3.889 0 50 CHAA biogenic OCc1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 2544725 RUWNRVLIIRBBOD-UHFFFAOYSA-N 284.746 3.685 0 50 CHAA C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2598074 MMSCIQKQJVBPIR-YFKPBYRVSA-N 258.161 3.778 0 50 CHAA in-vitro CCOc1ccc(OCCCN2C[C@H](C)C[C@@H](C)C2)cc1 2825075 CBACYGAANQKZQR-HZPDHXFCSA-N 291.435 3.832 0 50 CHAA Cc1cccc(OCCOC(=O)Nc2ccccc2)c1 2983326 CPWDGICXGVEALS-UHFFFAOYSA-N 271.316 3.623 0 50 CHAA CCOc1ccc2ccccc2c1CNCc1ccncc1 4413610 ZTMNQQJMFLNGNQ-UHFFFAOYSA-N 292.382 3.923 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccc(C)c(Cl)c2)c1 4542389 VDBIBMKIFRIXAB-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(F)cc2)c(C)c1 6699021 SKNMCQGDFAVTBV-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA COc1cccc(CC(=O)N2CCCc3ccc(C)cc32)c1 110395437 RRNWYFGHVDXPBU-UHFFFAOYSA-N 295.382 3.526 0 50 CHAA CC(C)(CO)[C@H](NCc1ccc(F)cc1)c1ccccc1 225672692 SDJRMRJBRZFRJZ-QGZVFWFLSA-N 287.378 3.675 0 50 CHAA CC(C)C[C@H]1CCCC[C@@H]1OC(=O)CN1CCCCC1 171879 SIXWBKPDADVZKS-CVEARBPZSA-N 281.440 3.620 0 50 CHAA Cc1cc(C)nc(NC(=O)c2csc3ccccc23)n1 6690897 DVQZNXKWQPGCIS-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1Cl 242745536 DFTKHFAMIQNOBA-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA COc1ccc(Br)c(F)c1OC1CCCC1 261494320 UWUBQEWRYSDIPU-UHFFFAOYSA-N 289.144 3.918 0 50 CHAA Brc1ccc(-c2noc(C3CCC3)n2)cc1 360934219 FAUYZVGBYHENPO-UHFFFAOYSA-N 279.137 3.767 0 50 CHAA COC(=O)c1cc(-c2ccnc(C(F)F)c2)ccc1C 725273676 UBOGVIYOURKOLY-UHFFFAOYSA-N 277.270 3.781 0 50 CHAA C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)N(C)C1CCCCC1 170628916 PWWUTIDGFCHZIF-YCPHGPKFSA-N 281.440 3.761 0 50 CHAA CCC1CCC(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 170646716 UUZLPBRXBPIBDW-DGKWVBSXSA-N 266.429 3.643 0 50 CHAA C[C@H]1CCC[C@@H]1CC(=O)Nc1ccc2[nH]ccc2c1 187506249 SVVBRFLZVDXDQZ-NWDGAFQWSA-N 256.349 3.933 0 50 CHAA COc1cccc(C(=O)Nc2scnc2C(C)C)c1 408520667 RGFRRWNCBWSXIC-UHFFFAOYSA-N 276.361 3.527 0 50 CHAA CCC[C@H]1CN(c2cc(C)c3ccccc3n2)C[C@@H]1N(C)C 219551711 IGGSMHLAHNIIEY-YJBOKZPZSA-N 297.446 3.710 0 50 CHAA C[C@H](c1ccc(Cc2cccc(N(C)C)c2)cc1)N(C)C 1772817281 AWWUBSJAJIPERL-OAHLLOKOSA-N 282.431 3.966 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(F)cc2F)cc1 15331024 LWSZFGOBISNHCR-NSHDSACASA-N 291.297 3.679 0 50 CHAA C[C@H]1CN(C2CCCCC2)CC[C@@]1(O)c1ccccc1 16310274 HAAVQZPZYWUDMD-YJBOKZPZSA-N 273.420 3.549 0 50 CHAA C[C@H]1CCc2c(C(=O)Nc3ccncc3)csc2C1 16604372 AYEFOFDFVBDXCD-JTQLQIEISA-N 272.373 3.520 0 50 CHAA CC(C)(C)OC(=O)n1ncc2ccc(Br)cc21 30678542 XAKCDPNWVLWUEP-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21 73327 CSCOJYVCYSWDLT-UHFFFAOYSA-N 275.355 3.903 0 50 CHAA COc1c(C)cc(C)cc1-c1cc(N)cc2c1OCCCO2 2325787228 KXBWTOWGPRMZSL-UHFFFAOYSA-N 299.370 3.723 0 50 CHAA Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 146390 TXWHLSLBDQJHHF-UHFFFAOYSA-N 259.161 3.623 0 50 CHAA COC(=O)c1c(N)sc(C)c1-c1ccc(C)c(C)c1 151077 PRRBAEDFJIVPLZ-UHFFFAOYSA-N 275.373 3.709 0 50 CHAA O=Cc1ccc(Oc2cccc(C(F)(F)F)c2)nc1 169738 DRUGLLSGNJQMBN-UHFFFAOYSA-N 267.206 3.705 0 50 CHAA CCN(CC)C(=O)C[C@H](c1ccc(F)cc1)c1ccco1 215901 VSNZANYKTHAKLA-OAHLLOKOSA-N 289.350 3.809 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 236105 LRDMIYQCVVFYLA-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CC(=O)c1ccc2[nH]c3ccc(C(C)=O)cc3c2c1 266148 PQLQXNVTTJCZFJ-UHFFFAOYSA-N 251.285 3.726 0 50 CHAA O=C(CCc1ccccc1)NCCC1=CCCCC1 357370 YNWNMWRXPSUTSU-UHFFFAOYSA-N 257.377 3.626 0 50 CHAA CN(c1ccc(O)cc1)c1nc(-c2cccnc2)cs1 613018 RIJOXKXVUUICRN-UHFFFAOYSA-N 283.356 3.679 0 50 CHAA CCCCN(CCCC)C[C@@H](O)COc1ccccc1C 2989834 IGOYYRBLQWESAP-QGZVFWFLSA-N 293.451 3.637 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 3814360 NVKAWKQGWWIWPM-ABEVXSGRSA-N 290.447 3.959 0 50 CHAA endogenous,world Cc1ccc(CN2CCN(c3ccccc3F)CC2)c(C)c1 3879669 VIGUTVCIMNELKT-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA CCc1ccc(NC(=O)c2cc(C(C)C)on2)cc1 3908829 RHXZTRGESMJZMO-UHFFFAOYSA-N 258.321 3.613 0 50 CHAA CCSc1nc2nccc(-c3ccccc3Cl)n2n1 65362510 LCBKBAAHUQYHIW-UHFFFAOYSA-N 290.779 3.557 0 50 CHAA Cc1noc(C)c1CN[C@H](C)[C@@H]1C[C@H]1c1ccccc1 248259766 QANRNMUWCPZKAL-RLCCDNCMSA-N 270.376 3.573 0 50 CHAA COc1cccc2c1OCC(c1nc3ccc(F)cc3[nH]1)=C2 67756677 JRNJUDDVXHINFO-UHFFFAOYSA-N 296.301 3.644 0 50 CHAA Cc1cc(Br)c(C)c(Br)c1 65356397 IWZNGNLJRXZVSV-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA COc1ccc2c(c1)c(C(=O)O)c(C)n2Cc1ccccc1 77011 UDXINIVAVPGBJW-UHFFFAOYSA-N 295.338 3.705 0 50 CHAA in-vitro FC(F)(F)[C@@H]1C[C@@H](c2cccs2)Nc2ccnn21 2766464 KPMVYNZUQPQUAR-CBAPKCEASA-N 273.283 3.605 0 50 CHAA CCC(=O)Nc1cc(NC(=O)c2ccccc2C)ccc1C 36566972 RCDPTAMTPYJELR-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CSCCCN1CCCC[C@H]1CCc1cccc(O)c1 215731580 FNXFNECDOPDCPB-INIZCTEOSA-N 293.476 3.932 0 50 CHAA CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1 40448164 ZFJUADQKGLOPCQ-UHFFFAOYSA-N 265.234 3.970 0 50 CHAA Cc1oc2ccccc2c1CN1CCC[C@@H]1c1cnn(C)c1 131891750 RTVHVDRYVBKOFG-QGZVFWFLSA-N 295.386 3.812 0 50 CHAA Clc1ccc(Br)cc1CN1CCCC1 230553612 OGTDRDLHXHSGJR-UHFFFAOYSA-N 274.589 3.698 0 50 CHAA CCCCn1c[n+](COC[C@H](C)CC)c2ccccc21 230519788 ZTAZXDIYROQALU-OAHLLOKOSA-N 275.416 3.749 0 50 CHAA CC(C)n1nccc1CNc1ccc2occc2c1 585137277 QHOLALKSODEXQK-UHFFFAOYSA-N 255.321 3.822 0 50 CHAA CCn1ccc(CN[C@@H](CC(C)(C)C)c2cccnc2)n1 952989168 QDAGRZWXHZEPJP-INIZCTEOSA-N 286.423 3.565 0 50 CHAA COCc1cccc(N[C@@H]2CCc3c(cccc3OC)C2)c1 192446562 JIOGYDLJDKGGLS-QGZVFWFLSA-N 297.398 3.811 0 50 CHAA CCc1ccc2nccc(N3CC[C@H](C(F)F)C3)c2c1 649355447 RNOQWFLSOAHFEK-LBPRGKRZSA-N 276.330 3.889 0 50 CHAA FC(F)c1noc(CN(C2CCCC2)C2CCCC2)n1 1615045404 WQUWXBAZNXJVOE-UHFFFAOYSA-N 285.338 3.694 0 50 CHAA COc1ccc(CNc2cc(C)cc(C)c2)cc1OC 263276 GIRISKXCKGTDPH-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccccc2Cl)cc1C 42700 GIDIXKASICKBCQ-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA C/C=C/c1ccccc1OCc1ccc(C(=O)O)cc1 185923 BYEQRVQYSXFEQR-GORDUTHDSA-N 268.312 3.997 0 50 CHAA biogenic O=C(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2004043 HCCPWBWOSASKLG-UHFFFAOYSA-N 272.172 3.613 0 50 CHAA in-vitro CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCC[C@@H](C)C1 1676294401 CITPUNHKNAXRMJ-KBXIAJHMSA-N 266.429 3.833 0 50 CHAA Cc1nc(NC(=O)c2cnco2)cc(-c2ccccc2)c1C 1857717650 RDFUUQBMYJVFBM-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA Cc1ccc(C(=O)N2CCCO[C@@H](c3ccccc3)C2)cc1 591795964 OMXXXNWMONUCPR-GOSISDBHSA-N 295.382 3.599 0 50 CHAA O=Cc1cc(Br)c(Cl)c(C(F)(F)F)c1 1857783619 DGZQAVXNIKJHOK-UHFFFAOYSA-N 287.462 3.934 0 50 CHAA CC[C@@H](C)c1ccc(-c2c(C)nn(C)c2C(=O)O)cc1 534640198 HNFPTRROYJYOTR-SNVBAGLBSA-N 272.348 3.607 0 50 CHAA C[C@H]1C[C@H](NC2CC3(CCCCC3)C2)c2nccn21 334987484 XHMRFOHMPYHBQE-JSGCOSHPSA-N 259.397 3.591 0 50 CHAA O=C(Nc1ccc(Cl)nc1)C1C[C@H]2CCC[C@H](C1)C2 1353787939 CWWDLRXJLINQRE-QWRGUYRKSA-N 278.783 3.890 0 50 CHAA CCc1cc(=NC(=O)c2cc(C(C)C)oc2C(C)C)[nH]o1 2325840857 UQOOBXMTSNWNKI-UHFFFAOYSA-N 290.363 3.751 0 50 CHAA Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12 139047 RTORNQDWFDEDPT-UHFFFAOYSA-N 266.296 3.680 0 50 CHAA biogenic O=C(NCc1ccccc1F)Nc1ccc(Cl)cc1 171060 IZWHJPLHRTVKDQ-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA C[C@H](SCc1ccccc1)C(=O)NC1CCCCC1 379417 VJYIFCPYWUHCMI-ZDUSSCGKSA-N 277.433 3.757 0 50 CHAA CCCCN(CCCC)S(=O)(=O)c1ccc(C)cc1 1693242 JLTAWPLCMCXDJP-UHFFFAOYSA-N 283.437 3.586 0 50 CHAA CC1(C)[C@@H](c2nc3ccccc3[nH]2)CC[C@]1(C)C(=O)O 3613689 CBFUDFNIKRRVDP-QLJPJBMISA-N 272.348 3.557 0 50 CHAA COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12 3892446 LAFILGGMPICEHX-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic O=C(O)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 4253352 DPUWGZGZBBLNHZ-ZDUSSCGKSA-N 261.708 3.578 0 50 CHAA Cc1cc2c(cn1)/C(=C\C=C\N(C)C)c1ccccc1-2 4956809 QZCSWTSZGNTCBK-CEYXHMICSA-N 262.356 3.877 0 50 CHAA CC(C)=CCC/C(C)=C/CN1CCN(c2ccccn2)CC1 6667509 AYFPBGRZVTUSLN-VCHYOVAHSA-N 299.462 3.896 0 50 CHAA COc1cccc(NC(=O)Nc2cccc(C)c2C)c1 6725834 QKGOSKUCJNWAJM-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA Cc1ccc(NC(=O)NCc2ccc(F)cc2)cc1C 6726990 NDKSZFMOABQHGL-UHFFFAOYSA-N 272.323 3.764 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101856884 SAILSUJYPAJUGC-VDUILEQBSA-N 295.304 3.936 0 50 CHAA OC1[C@H]2C=C[C@H]1[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 104282845 MAPFTTZRFDJOEU-QGNRGZPKSA-N 286.374 3.687 0 50 CHAA C1=CCC(n2cnc(-c3ccccc3)c2-c2ncc[nH]2)C1 67934334 HBGZGWNGLIIJMI-UHFFFAOYSA-N 276.343 3.831 0 50 CHAA CC(C)(C)OC(=O)N1Cc2ccc(Br)cc2C1 26894157 GOKHEUCWNVPUSC-UHFFFAOYSA-N 298.180 3.700 0 50 CHAA Oc1ccc(-c2nc(CCc3ccccc3)n[nH]2)cc1Cl 65494192 XDDJXTSCESHPDI-UHFFFAOYSA-N 299.761 3.616 0 50 CHAA CC(=O)c1ccc([C@H]2c3ccccc3CNC2(C)C)cc1O 39347035 RBMULGNRLGMXEU-SFHVURJKSA-N 295.382 3.609 0 50 CHAA CC(C)[C@@H](CO)N[C@H](C)C(c1ccccc1)c1ccccc1 32534793 MNHMDRWOBPCGNS-VQIMIIECSA-N 297.442 3.814 0 50 CHAA CCOC(=O)CSc1ccc(Cl)cc1Cl 95147701 GTVXCNAFGMSTKX-UHFFFAOYSA-N 265.161 3.649 0 50 CHAA CC(C)(C)c1cc(COc2ccc3c(c2)CCC3=O)no1 295364662 OULYIQONHZXKRX-UHFFFAOYSA-N 285.343 3.680 0 50 CHAA Oc1cccc(C2CCN(CCCCCF)CC2)c1 252481996 CWOJZUNHOWKMHM-UHFFFAOYSA-N 265.372 3.711 0 50 CHAA CCCCOc1ncc(C(F)(F)F)cc1Cl 261493454 BJYWKMUXRXTQQH-UHFFFAOYSA-N 253.651 3.933 0 50 CHAA C[C@H](c1ccc(-c2ccccc2)cc1)N(C)CCC(=O)O 86774946 NFMSQJWCOSMMCM-CQSZACIVSA-N 283.371 3.821 0 50 CHAA c1cc2c(o1)CCC[C@H]2NCc1ccc2c(n1)CCCC2 278592756 ZATCWKFRCPESMP-QGZVFWFLSA-N 282.387 3.721 0 50 CHAA Cc1cccn2cc(CSc3ccccc3N)nc12 1076416 PECWQCZPGPYYJD-UHFFFAOYSA-N 269.373 3.517 0 50 CHAA Clc1nc(Cl)c2ccc(Br)cc2n1 26894526 RDCSNKDVAPJWGR-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA in-vitro Cc1ccc2oc(CN3C[C@H]4C[C@@]4(C)C3)c(C)c2c1 1772804962 FOBIVHMHWZRTFO-DYVFJYSZSA-N 255.361 3.891 0 50 CHAA CC[C@@H](Nc1cc(C(C)C)ncn1)c1ccc(O)cc1 1772705136 PHOIQAXYQOGULW-CQSZACIVSA-N 271.364 3.869 0 50 CHAA CN1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12575647 KHRADFFRCSEJCH-SFHVURJKSA-N 279.383 3.878 0 50 CHAA CCOc1ccc(CNC(=O)c2ccccc2Cl)cc1 13668380 RTQNQIKFMFPHMA-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2cccc(C)c2C)c1 16578993 ORQCXSUIPRKNRR-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA CCOc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1 16605226 XETPIEAHGUGPMB-UHFFFAOYSA-N 288.347 3.623 0 50 CHAA C(=C1\CCC[C@H]2C1=NN[C@@H]2c1ccco1)\c1ccco1 5344519 CZQVKUMHTXQUIF-ATZMKFKVSA-N 268.316 3.757 0 50 CHAA COc1cc(C=O)ccc1OCc1c(F)cccc1Cl 152448 GYBXSWQBJQILED-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA in-vitro Cc1cc(F)c(F)c(C(=O)N2CCCCCC2)c1Cl 89528 AMBOEQKGEYDPQH-UHFFFAOYSA-N 287.737 3.943 0 50 CHAA Nc1cccc(-c2nc3cccc4cccc([nH]2)c43)c1 51935 YYYQAYCQDWCUAD-UHFFFAOYSA-N 259.312 3.965 0 50 CHAA CC1=C(CCN2CCCC[C@H]2CO)C(C)(C)CCC1 213137 BIXHSEOURANZQG-HNNXBMFYSA-N 265.441 3.750 0 50 CHAA CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2C 285032 RINUGYQZSCXUFU-UHFFFAOYSA-N 265.312 3.737 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Oc1ccccn1 395444 FTPLSSGXIDMUJS-UHFFFAOYSA-N 262.696 3.654 0 50 CHAA O=C(Nc1ccccn1)Nc1cccc2ccccc12 407543 ZIDFZWMRWNMDTJ-UHFFFAOYSA-N 263.300 3.879 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2ccc(Cl)cc2)c1 574379 KIQDKFXTFZWBHI-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)O)c2c1 2521460 KIJPOQKRYWRVMI-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)NC2CCCCCC2)c1 2654378 IYPIALVDICAYHV-CQSZACIVSA-N 275.392 3.601 0 50 CHAA CC[C@@H](C)N(C(=O)c1cccc(OC)c1)[C@H](C)CC 2774531 ZHSCUPUGCISHMT-CHWSQXEVSA-N 263.381 3.734 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccco1 3160499 IHGVDIPDZJMQJZ-MBNYWOFBSA-N 250.338 3.897 0 50 CHAA Cc1cccc(NC(=O)c2ccc3c4c(cccc24)CC3)n1 4841757 CNZDKYACCSGMCK-UHFFFAOYSA-N 288.350 3.894 0 50 CHAA C[C@H](CN1CCN(c2ccccc2)CC1)c1ccccc1 4980578 QLFDXJUIELKWRJ-QGZVFWFLSA-N 280.415 3.612 0 50 CHAA COc1ccc(C)cc1NC(=O)N[C@@H]1CCCC[C@H]1C 6741790 MMUGAEWLCJIEHG-CHWSQXEVSA-N 276.380 3.704 0 50 CHAA O=C(Nc1ccccc1Cl)[C@H]1COc2ccccc2C1 8843808 HHEQSTUGQRYVAO-GFCCVEGCSA-N 287.746 3.530 0 50 CHAA Cc1ccc(C)c(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101831617 BIEWTUZRMARXBF-JENIJYKNSA-N 284.447 3.614 0 50 CHAA CCc1ccccc1NC(=O)c1cc(-c2cccnc2)on1 20213709 TXLWBXZFNLGVNU-UHFFFAOYSA-N 293.326 3.551 0 50 CHAA Cc1cnc(C)c(-c2cccc([C@H](C)N3CCCC3)c2)n1 65369864 UWRDNEAZPYIDJP-HNNXBMFYSA-N 281.403 3.917 0 50 CHAA Cc1ccc(N[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)cc1 138094129 CNXWSYYNTZRFTE-RBSFLKMASA-N 274.408 3.585 0 50 CHAA CCOc1ccc(-c2nccn2C2CCCC2)cc1CO 67770925 HNKJVGCXPGWPCP-UHFFFAOYSA-N 286.375 3.556 0 50 CHAA CN1Cc2cc(-c3cccc4cccnc34)ccc2NC1=O 65435406 ZKZALUYORMCKTG-UHFFFAOYSA-N 289.338 3.879 0 50 CHAA COc1ccc([C@H]2C[C@@H](C(F)F)n3nc(C)cc3N2)cc1 2783435 HAECUXMMOOWBFU-OLZOCXBDSA-N 293.317 3.563 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@H]2c2ccccc2)no1 120363507 IKNLTCUOYIVNOC-HNNXBMFYSA-N 284.359 3.775 0 50 CHAA Cc1csc(N2CC[C@H](c3ccc(F)cc3)C2)n1 77407182 SBSWXSXKMXMJKB-LBPRGKRZSA-N 262.353 3.585 0 50 CHAA C[C@@H]1N(c2ccc3ccccc3n2)CCC12CCOCC2 253430518 QUTPFYXDMQHDGA-AWEZNQCLSA-N 282.387 3.630 0 50 CHAA COc1cccc(-c2cc(Cl)ccc2N)c1OC 213022519 YCVTWCOXVGPHDR-UHFFFAOYSA-N 263.724 3.606 0 50 CHAA c1ccc(Cc2nn3c(-c4ccsc4)nnc3s2)cc1 65356343 JOHIXEPTWKRRSB-UHFFFAOYSA-N 298.396 3.505 0 50 CHAA Cc1ccc(Cl)c2c(O)cc(C(F)(F)F)nc12 36912517 DUBOQUSBINLJOK-UHFFFAOYSA-N 261.630 3.921 0 50 CHAA C[C@@H](c1ccc(-c2ccc(C(N)=O)o2)cc1)N1CCCCC1 96152258 SMXZALGDIFNMHH-ZDUSSCGKSA-N 298.386 3.592 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 257359152 YSIYIHBXKQHUCK-ZOCZZNGCSA-N 292.463 3.751 0 50 CHAA CC1(C)C[C@@]1(CNC(=O)CCC(F)(F)F)c1ccccc1 621221271 OKFPSKLWIPQOAI-OAHLLOKOSA-N 299.336 3.813 0 50 CHAA CC1(C)C[C@H]1C(=O)NCCCSC1CCCCC1 952978172 KIQPRRIPSAMVCY-ZDUSSCGKSA-N 269.454 3.605 0 50 CHAA CC(=O)c1cc(Br)cc(C(F)(F)F)c1 36533647 BVCLQCAMSFVBFX-UHFFFAOYSA-N 267.044 3.671 0 50 CHAA in-vitro Cc1nc(C)c(-c2csc(C3(Br)CC3)n2)o1 408523645 LYTIYRWLBPMSQS-UHFFFAOYSA-N 299.193 3.799 0 50 CHAA C[C@H](Sc1ccncc1)C(=O)Nc1ccccc1Cl 119320762 NDFGLKXAPOOQFY-JTQLQIEISA-N 292.791 3.854 0 50 CHAA CCc1cccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1 5465280 ZBWBHMGQAZPPJU-LBPRGKRZSA-N 287.334 3.794 0 50 CHAA CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 17957784 KXFYXFVWCIUKDR-UHFFFAOYSA-N 261.394 3.925 0 50 CHAA CC(=O)c1ccccc1OCC(=O)c1ccc(C)c(C)c1 460471 SBRSYBXFQIWGPG-UHFFFAOYSA-N 282.339 3.768 0 50 CHAA C[C@@H](CCc1ccccc1)Nc1ccc2c(c1)OCO2 6667639 ZENGTOACLTWHCE-ZDUSSCGKSA-N 269.344 3.849 0 50 CHAA CCOc1ccccc1C(=O)Nc1ncc(C2CC2)s1 1875265950 DHPIDHFBKNJWCF-UHFFFAOYSA-N 288.372 3.672 0 50 CHAA O=C(c1ccccc1)[C@H](c1ccccc1)N1CCCC1 55422135 GQCCTZGWWWUYLS-KRWDZBQOSA-N 265.356 3.706 0 50 CHAA O=C(/C=C/c1cncs1)OCC[C@H]1CCc2ccccc21 2325756216 RKDMZTDECXBHEN-HSBSLETESA-N 299.395 3.820 0 50 CHAA CC(=O)Nc1ccc(OC(=O)Nc2cc(C)ccc2C)cc1 399300 OPOVRIBPNABPRT-UHFFFAOYSA-N 298.342 3.873 0 50 CHAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(Cl)cn2)C1(C)C 784035 GMNKPXQTZMAAPJ-AAEUAGOBSA-N 278.783 3.912 0 50 CHAA CC1CCC(N2CCC(N3CCCCCC3)CC2)CC1 859212 JJSWRZZYHICZDP-UHFFFAOYSA-N 278.484 3.906 0 50 CHAA Nc1ccc(-c2ccc(I)cc2)cc1 1603241 MSHUACKEOWOIGP-UHFFFAOYSA-N 295.123 3.540 0 50 CHAA C=CC(=O)OCCn1c2ccccc2c2ccccc21 2159759 KOHMQTTZAWPDNE-UHFFFAOYSA-N 265.312 3.524 0 50 CHAA Cc1ccc(OC(F)(F)F)c(Br)c1 2540159 ZDOAHMKYIMHORO-UHFFFAOYSA-N 255.033 3.656 0 50 CHAA CCCSc1nc2sc3c(c2c(=O)[nH]1)[C@H](C)CCC3 2867315 CKNKXUCJJRIYED-MRVPVSSYSA-N 294.445 3.927 0 50 CHAA CCCCOc1ccc2c(C)c(Cl)c(=O)oc2c1 2949641 UNNMUMXJBLSCFN-UHFFFAOYSA-N 266.724 3.934 0 50 CHAA CCNCc1ccc(OCc2ccccc2F)c(OC)c1 6497332 WAYRZMDCUNMASD-UHFFFAOYSA-N 289.350 3.523 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)Nc2ccccc2Cl)C1 6742302 IXOXWGHFGXROPX-QWRGUYRKSA-N 266.772 3.850 0 50 CHAA CC1(C)C[C@H]2CN(C(=O)Cc3ccccc3)[C@@](C)(C2)C1 101337317 MYMRWGMJQBQKQR-QAPCUYQASA-N 271.404 3.656 0 50 CHAA FC(F)(F)Oc1cccc2c(Cl)nc(Cl)nc12 26894479 MMDIKPPMRMYJBT-UHFFFAOYSA-N 283.036 3.835 0 50 CHAA COc1cccc(Cl)c1-c1cccc(-n2cnnc2)c1 67885633 RMQJGKXPVTVLNL-UHFFFAOYSA-N 285.734 3.596 0 50 CHAA O=C1C[C@@H](c2ccco2)Sc2nc3ccccc3n21 167029 MTFDIMFGKQZVDK-LBPRGKRZSA-N 270.313 3.507 0 50 CHAA Cn1c(-c2ccc(O)cc2)nc2ccc(Cl)cc21 125525766 GEKVZIRUKYMBEU-UHFFFAOYSA-N 258.708 3.599 0 50 CHAA CN(CCC1CCOCC1)Cc1ccc2cc(O)ccc2c1 216047847 IWVRKWXGBIFYLG-UHFFFAOYSA-N 299.414 3.794 0 50 CHAA c1ccc(-c2nnc(CN3CCC(C4CC4)CC3)s2)cc1 368332109 PNMMZRGXHVHFEZ-UHFFFAOYSA-N 299.443 3.827 0 50 CHAA Cc1ccc(CN[C@H](c2cccs2)C2(CO)CCC2)o1 449767773 QXCKAYOTFGZYGI-OAHLLOKOSA-N 291.416 3.643 0 50 CHAA O[C@@H]1CCc2c1ccc1ccc(Br)cc21 43763760 KTJVTJQRQGTADA-CYBMUJFWSA-N 263.134 3.582 0 50 CHAA Cc1cc2cc(NC(=O)c3ccn(C(C)C)n3)ccc2o1 952975380 IRNSIIRJHYKFMR-UHFFFAOYSA-N 283.331 3.771 0 50 CHAA c1ccc2oc(N3CCC[C@@H](c4ccncc4)C3)nc2c1 408522839 MKKOBGUFHHJXMU-CQSZACIVSA-N 279.343 3.607 0 50 CHAA COc1cc(NCc2ccccc2Cl)cc(OC)c1 5393850 JPTCMQPGXCHIDM-UHFFFAOYSA-N 277.751 3.969 0 50 CHAA Fc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2)cc1 13124780 AIVYERHOQDMJPY-JKSUJKDBSA-N 294.333 3.564 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccccc2OC(C)C)c1 14663998 NNLFWYPYQWEBSQ-UHFFFAOYSA-N 297.354 3.929 0 50 CHAA C1CCC(CCCN2CCC[C@@H](N3CCCC3)C2)C1 19221980 FJOZOAVBQUVKAF-QGZVFWFLSA-N 264.457 3.517 0 50 CHAA CC(C)c1ccccc1NC(=O)C[C@@H]1C[C@H](O)C1(C)C 1875292937 XAMWJERKQQXBMT-WFASDCNBSA-N 275.392 3.546 0 50 CHAA Nc1nnc(SCc2ccc(F)c3ccccc23)s1 79987 PRGQHBYYMBWRII-UHFFFAOYSA-N 291.376 3.705 0 50 CHAA Cc1nn2c(-c3ccncc3)ccnc2c1-c1ccccc1 22607300 HQMQOTOFKBUKTJ-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA C[C@H](CN=c1ccc2cccc(Cl)c2[nH]1)c1ccncc1 2325729291 MQLWFLRLCVOZJI-GFCCVEGCSA-N 297.789 3.921 0 50 CHAA Cc1ccc(C(=O)NC2CCCCC2)cc1Br 38579 DRSWFIIQJJETMV-UHFFFAOYSA-N 296.208 3.820 0 50 CHAA O=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3 68444 WCCHLKANERBZME-UHFFFAOYSA-N 283.352 3.795 0 50 CHAA Cc1cc(C)c(NC(=O)[C@@H](C)N2CCCCCC2)c(C)c1 186670 SPHISTHYEUHNGE-MRXNPFEDSA-N 288.435 3.815 0 50 CHAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CC1 398442 WRYSHXUBIDXJPE-UHFFFAOYSA-N 264.539 3.995 0 50 CHAA c1ccc(-n2ncc3c(NC4CCCCC4)ncnc32)cc1 552623 CSCOVVWVKITOIE-UHFFFAOYSA-N 293.374 3.560 0 50 CHAA O=C(Cc1c(F)cccc1Cl)Nc1ccc(Cl)cn1 614945 FZDCYIPRICDMTB-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA Cc1cc(C)cc(OCCCc2c(C)n[nH]c2C)c1 3681027 WCQNWFIAOHAAIQ-UHFFFAOYSA-N 258.365 3.655 0 50 CHAA CCOc1ccc(CNc2cc(C(=O)O)ccc2C)cc1 4841833 RIIHNYLLCAZDGI-UHFFFAOYSA-N 285.343 3.704 0 50 CHAA CCCC(=O)NCc1csc(-c2ccc(C)cc2)n1 6698674 SPHPCHSDOLHMTM-UHFFFAOYSA-N 274.389 3.535 0 50 CHAA Cc1ccc(NC(=O)Cc2ccccc2C)cc1F 6699462 RYCXAJQUHWAMPO-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA O=C(NCc1csc(-c2ccccc2)n1)c1ccccc1 6742017 BLLZDDHPZNRDLK-UHFFFAOYSA-N 294.379 3.740 0 50 CHAA COCCCN[C@H](C)CC[C@@H](C)Oc1ccccc1C 22064856 JKGRVROLTFTBSL-HZPDHXFCSA-N 279.424 3.557 0 50 CHAA COc1ccc(-c2cc3cc(C(=O)O)ccc3o2)cc1 114958324 AFOBQYBIRDDGAD-UHFFFAOYSA-N 268.268 3.807 0 50 CHAA COc1ccc(OC)c(-c2ccc3ncccc3c2)c1 20668460 CQHBFJXBTUBMCR-UHFFFAOYSA-N 265.312 3.919 0 50 CHAA CCCc1cn([C@H](CC)C(=O)N(C)C)nc1-c1ccccc1 60203743 CEXKXWXRDRVIMG-MRXNPFEDSA-N 299.418 3.542 0 50 CHAA C[C@@H]1CCN(C(=O)Nc2cccnc2)CC12CCCCC2 360398401 XCFSCJHXGHIDSU-CQSZACIVSA-N 287.407 3.906 0 50 CHAA FC(F)(F)c1cc(Br)ccc1S 36532974 XBPGBNVNPXUGPS-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA CN(C)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)nc1 216214126 XHWFRXIRPMSNLF-UHFFFAOYSA-N 295.169 3.757 0 50 CHAA Cc1cncc(C(=O)N(C2CC2)[C@@H]2CCc3ccccc32)c1 173883997 NVGNXSFUYPSKOU-GOSISDBHSA-N 292.382 3.682 0 50 CHAA Clc1cccc(CN2C3=NCCN3c3ccccc32)c1 220968775 MEKORBXMKLKSSR-UHFFFAOYSA-N 283.762 3.536 0 50 CHAA COc1ccc(-c2ccc(C(C)=O)cn2)c2cccnc12 426379747 NMCIMQJGKFZGLL-UHFFFAOYSA-N 278.311 3.508 0 50 CHAA CC[C@@H](C)OC(=O)[C@H](c1ccccc1)N1CCCCC1 96026433 FYYRMJGKJDIYFC-ZBFHGGJFSA-N 275.392 3.555 0 50 CHAA Cc1nc(C)c(-c2csc(-c3c(C)noc3C)n2)o1 294923133 CMOVOSMFPDEFIZ-UHFFFAOYSA-N 275.333 3.687 0 50 CHAA C[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)c1cnccn1 185127192 QTELKLQIJRBXIV-MRVPVSSYSA-N 290.779 3.860 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1ccc(F)cc1 299364 MOHMUSMBKMRYBB-UHFFFAOYSA-N 269.319 3.957 0 50 CHAA Cc1cccc(N2CCN(Cc3ccsc3)CC2)c1C 292218 YZYIMYPWZPLPPY-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA CC(C)c1ccc(/C=C/C(=O)NCc2cccnc2)cc1 299458 DOCXTIRJIKDTMA-JXMROGBWSA-N 280.371 3.535 0 50 CHAA Cc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1 6730896 AUYJIGYLBGXGDY-ZDUSSCGKSA-N 254.333 3.878 0 50 CHAA Fc1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1 169725634 KKDRSSDMKYWUGW-UHFFFAOYSA-N 269.188 3.690 0 50 CHAA COC(=O)/C=C/CCC/C=C/c1ccc(OC)cc1 2519739 ZXLOXONKRYFTDA-CDJQDVQCSA-N 260.333 3.608 0 50 CHAA O=C(COC1CCC1)N(C1CC1)[C@H]1CCCc2ccccc21 1875342843 JPLPXUVXUMUAKD-SFHVURJKSA-N 299.414 3.624 0 50 CHAA CC(C)(C)OC(=O)Cc1cccc(-c2ccoc2C=O)c1 1875369873 NOOQZYBEUVGOOD-UHFFFAOYSA-N 286.327 3.643 0 50 CHAA CCC[C@H](C)C(=O)N1CCC[C@H]1c1nc(C(C)C)co1 1775996769 IBNNILDMYJNNAU-JSGCOSHPSA-N 278.396 3.898 0 50 CHAA Cc1cc(Br)cc2cc(C(=O)O)sc12 307038522 GBXUGOGSOJXPTL-UHFFFAOYSA-N 271.135 3.670 0 50 CHAA c1cc(CN2CCC(C3CCC3)CC2)c2cc[nH]c2n1 2325757126 ZVLGSBMCHQQBMK-UHFFFAOYSA-N 269.392 3.575 0 50 CHAA OCCCCN[C@H]1CCC[C@@H]1c1ccc2ccccc2c1 2325840503 CQUQQLJZDSVPMV-MOPGFXCFSA-N 283.415 3.838 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@H]2CCC[C@@H]21)c1cccs1 2325875104 GCAWYFQDFZTWGB-RNJOBUHISA-N 264.390 3.831 0 50 CHAA Cn1c(CNc2ccc(Cl)cc2)nc2ccccc21 111477 AITINQVEJBXDAD-UHFFFAOYSA-N 271.751 3.839 0 50 CHAA COc1ccc(NC(=O)c2ccccc2Cl)cc1 260460 YLJUWLZVUMHZRS-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)ccc2C)cc1 408057 GXQFWDJCDGEHQQ-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA COc1cc2c(cc1OC)CN(Cc1cccc(C)c1)CC2 4978337 BDRWQIOLHJMICH-UHFFFAOYSA-N 297.398 3.571 0 50 CHAA Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2F)c1 6702727 CCBKRNYJYOEYLW-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA CCN(CC)Cc1c(C)nc2ccc(Cl)cc2c1O 8700885 WTUXHOHIYDMSNT-UHFFFAOYSA-N 278.783 3.744 0 50 CHAA Cc1ccc(C(C)(C)C[C@@H](C)NCCCn2ccnc2)o1 22077568 NFUSOXFFLYAWQL-CQSZACIVSA-N 289.423 3.521 0 50 CHAA CCn1ccnc1CN(Cc1ccccn1)C1CCCCC1 216097415 RNMOITXQPMRKOW-UHFFFAOYSA-N 298.434 3.633 0 50 CHAA O[C@H]1CCCC[C@]23C=CC[C@]2(C=CC3)CCCC[C@H]1O 38778864 VIWVEZZYZQTWKJ-XDNAFOTISA-N 276.420 3.735 0 50 CHAA CCc1[nH]nc(NC(=O)C2(Cc3ccccc3)CCC2)c1C 155777444 CSOVBNKIIOMLAM-UHFFFAOYSA-N 297.402 3.632 0 50 CHAA Cc1cc(NC(=O)N[C@H]2C[C@H]2Cc2ccccc2)ccc1F 438000446 PXMAULDEKXCHNA-PBHICJAKSA-N 298.361 3.887 0 50 CHAA N=C(O)c1cccnc1-c1cc2ccccc2s1 32523747 QHSPNRGCDRUQJZ-UHFFFAOYSA-N 254.314 3.847 0 50 CHAA CCc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 72115813 OOVLNKAPVOROEK-CQSZACIVSA-N 297.402 3.675 0 50 CHAA Cc1cccc(C(=O)N2CCC3(CCCCC3)C2)c1 174003343 YERIAWNBZXVJGL-UHFFFAOYSA-N 257.377 3.791 0 50 CHAA COc1ccccc1[C@@H](C)NC(=O)O[C@H](C)CC(C)C 241316796 LUYRNTIFVQXGMD-CHWSQXEVSA-N 279.380 3.917 0 50 CHAA Nc1c([S@](=O)c2ccccc2)sc2ccccc12 48564233 ABCRMAXVRMOFJN-SFHVURJKSA-N 273.382 3.650 0 50 CHAA Cc1ccc(CN2CCCC[C@@H]2CCCO)c2cccnc12 97137755 WFDUUCKPPYJDMK-QGZVFWFLSA-N 298.430 3.670 0 50 CHAA CCOc1c(F)cc(Br)cc1Cl 263620159 FNRUNWGHSLXLKU-UHFFFAOYSA-N 253.498 3.640 0 50 CHAA CC(C)CCO[C@H](C)C(=O)N1CCC[C@@]2(CC=CCC2)C1 170626803 ZSEYHYPEJYXMAF-AEFFLSMTSA-N 293.451 3.787 0 50 CHAA C[C@@H]1C[C@H](N[C@@H](c2cccc(Cl)c2)C(F)F)CCO1 1616039252 YTTQWRQXSWSOMM-WQAKAFBOSA-N 289.753 3.803 0 50 CHAA C[C@@H]1CCCCN1C(=O)/C=C/c1ccccc1Cl 443696 FJYHHVSIRZMRSM-BZYZDCJZSA-N 263.768 3.754 0 50 CHAA CCO/C=C1\C(=O)N2c3c(cccc31)C(C)=CC2(C)C 1738810526 KMNPQMAKALRQJO-UVTDQMKNSA-N 269.344 3.606 0 50 CHAA Fc1ccc(-n2c(S)nnc2-c2ccccc2)c(F)c1 5927535 UBOFHAZPQUZTNM-UHFFFAOYSA-N 289.310 3.501 0 50 CHAA Cc1c([C@H](C)NC2CCCC2)cnn1-c1cccc(F)c1 12303389 QBJWULMNAQZJBN-LBPRGKRZSA-N 287.382 3.913 0 50 CHAA CCOC(=O)c1cccc(NC(=O)OCc2ccccc2)c1 5065508 HEDYFDXEONCKLD-UHFFFAOYSA-N 299.326 3.612 0 50 CHAA O=C(O)c1c(F)cccc1-c1cnc2ccccc2c1 161121939 COTRDCZDVRXTFS-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA C[C@H]1c2ccccc2CCN1c1ssc(=O)c1Cl 4011 BEJJGVDFQORITE-QMMMGPOBSA-N 297.832 3.947 0 50 CHAA O=c1oc(-c2ccco2)nc2sc3c(c12)CCCCC3 316036 CYSBQOZDMJMKOX-UHFFFAOYSA-N 287.340 3.778 0 50 CHAA COc1ccc(-c2cn3c4ccccc4n(C)c3n2)cc1 349596 VGDURKRTOLABPC-UHFFFAOYSA-N 277.327 3.502 0 50 CHAA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)s1 374983 UMWGUTJEWGFUDH-UHFFFAOYSA-N 287.793 3.511 0 50 CHAA OCc1ccc(-c2ccc(Br)c(Cl)c2)o1 469765 PRWILNAYOPWUMH-UHFFFAOYSA-N 287.540 3.855 0 50 CHAA CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 577331 IXAOBVXPTKIAED-UHFFFAOYSA-N 297.379 3.665 0 50 CHAA CC(=O)N(CCCN(C)C)CC[C@@H](C)CCC=C(C)C 2139107 BFLLZIRTMXAVEE-INIZCTEOSA-N 282.472 3.559 0 50 CHAA biogenic CCOc1ccccc1OCCCCN1CCCCC1 2931937 OIQGTUBJCMTKBZ-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA CCc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12 3756718 JVOGUXISJHCJGX-UHFFFAOYSA-N 278.311 3.557 0 50 CHAA C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 4082210 FMGSKLZLMKYGDP-NPWKVKMJSA-N 288.431 3.879 0 50 CHAA endogenous,in-man CCOc1ccccc1NC(=O)Nc1cccc(OC)c1 6726393 FHYADECXSCJFRB-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA Cc1cc(C)c(NC(=O)CN2C[C@@H](C)C[C@@H](C)C2)c(C)c1 7811702 QJJDAZBOTWSGLG-OKILXGFUSA-N 288.435 3.528 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1 9141865 ASGMJXXBGJWWAM-UHFFFAOYSA-N 296.370 3.842 0 50 CHAA Cc1cc(OCCOCCNC(C)(C)C)cc(C)c1Cl 2981002 BNCJQUNAXCGXQH-UHFFFAOYSA-N 299.842 3.740 0 50 CHAA C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1 370 WSSJONWNBBTCMG-NEPJUHHUSA-N 262.349 3.764 0 50 CHAA biogenic,in-man CCOC(=O)c1cnc2c(Cl)cccc2c1Cl 140164 HINLPSGAVZPTIW-UHFFFAOYSA-N 270.115 3.718 0 50 CHAA CC(C)(C(=O)c1ccccc1)C(=O)c1ccccc1 1726772 ZCQWHDYGRXASIN-UHFFFAOYSA-N 252.313 3.778 0 50 CHAA biogenic O=C(Nc1cccc2c1OCCC2)N1CCCC12CCC2 334573753 WFKIGEIFHHGVOH-UHFFFAOYSA-N 286.375 3.562 0 50 CHAA Cc1ccc(-c2ccccc2CN2CCC[C@@H]2CCO)o1 97642376 XQIFXMWCTCWJKT-MRXNPFEDSA-N 285.387 3.602 0 50 CHAA C[C@]12CC[C@H](O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@@H]1C[C@@H]2O 257346190 UMFJXEJVAKBCPM-VUTFFHJCSA-N 292.463 3.751 0 50 CHAA CCCc1nc(N2CC[C@@H](c3cccc(Cl)c3)C2)no1 823023328 KQBNVXBAPPZDMY-GFCCVEGCSA-N 291.782 3.669 0 50 CHAA C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)F 673399646 AHWMRLCKMJTTIT-BRZBPJHZSA-N 289.341 3.660 0 50 CHAA C[C@H](NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12)c1cc2cnccc2o1 668666821 MYLYLUCODAVOKL-SQXIKUFJSA-N 268.360 3.523 0 50 CHAA CCOC1(C(=O)N2CCc3c(Cl)cccc32)CCCC1 585081268 OHFQWDISRXFOTN-UHFFFAOYSA-N 293.794 3.578 0 50 CHAA Cc1nc2ccccc2nc1CSC[C@H]1CCCCO1 193175733 GJZJXOCMVVXDCI-CYBMUJFWSA-N 288.416 3.741 0 50 CHAA Cc1nc(-c2ccc(C(=O)N3CCC[C@H]4C[C@H]43)cc2)cs1 585082271 VDFHEHADOPCIIA-GOEBONIOSA-N 298.411 3.743 0 50 CHAA O=C(O)c1occc1CN1CCC[C@H]1/C=C/c1ccccc1 565663008 VZHGOCMMVIIDOK-FDMDGMSGSA-N 297.354 3.656 0 50 CHAA Cc1ccsc1C(=O)N1CCc2sc(Cl)cc2C1 567930542 BSPRCXFNBSHLRO-UHFFFAOYSA-N 297.832 3.970 0 50 CHAA CCc1noc(NC(=O)c2scc3c2CCCC3)c1C 1529196920 JMUBKXJMMDPZLK-UHFFFAOYSA-N 290.388 3.738 0 50 CHAA Cc1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1 19841268 MDHYKAYOOABKNV-UHFFFAOYSA-N 294.442 3.621 0 50 CHAA CC(C)Cc1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1 904413529 VAMNLVYFKCZUQD-CYBMUJFWSA-N 286.375 3.961 0 50 CHAA O=c1[nH]cc(-c2csc3ccccc23)c2cnccc12 1875358866 LXLFMLISUOTJDG-UHFFFAOYSA-N 278.336 3.805 0 50 CHAA C=CC(=O)N(C)[C@@H](C)c1ccc(C(F)(F)F)cc1F 1875375633 GWKJJKKVGHMQIQ-QMMMGPOBSA-N 275.245 3.550 0 50 CHAA Cc1cc(C)n(-c2cccc(-c3nncc(C)c3C)c2)n1 2100540263 GIVKKVUUMSUBHE-UHFFFAOYSA-N 278.359 3.563 0 50 CHAA CCc1nocc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 2325865908 UIUCCOHDVLBXET-TYNCELHUSA-N 279.380 3.855 0 50 CHAA C[C@@H]1CCc2c(sc3nc(-c4ccco4)oc(=O)c23)C1 64665 PASIGCLABYJNMB-MRVPVSSYSA-N 287.340 3.634 0 50 CHAA Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1 369824 JZYMICAMXHNNBK-UHFFFAOYSA-N 286.118 3.934 0 50 CHAA Cc1ccc(C(=O)NCCC2=CCCCC2)cc1C 474102 ANEHEILYHUYRGB-UHFFFAOYSA-N 257.377 3.924 0 50 CHAA Cc1cccc(-c2csc(N)c2C(=O)OC(C)C)c1 484498 ZCTFVMFPQBAUNQ-UHFFFAOYSA-N 275.373 3.871 0 50 CHAA O=C(O)c1ccc(-c2cccc(OC(F)(F)F)c2)o1 570083 KQWAVEWJCFSUOZ-UHFFFAOYSA-N 272.178 3.543 0 50 CHAA Cc1cc(C)nc(NC(=O)Nc2ccc(F)cc2F)c1 610783 ORNGFJKIHHSZHZ-UHFFFAOYSA-N 277.274 3.621 0 50 CHAA CCCCc1ccc(Nc2nc(CC(=O)O)cs2)cc1 3902651 VDMVUEDUXDDGSA-UHFFFAOYSA-N 290.388 3.856 0 50 CHAA Fc1ccc(-c2ccc(CNCc3cccnc3)o2)cc1 4842508 WGBPRPIBHHEWKT-UHFFFAOYSA-N 282.318 3.771 0 50 CHAA CCc1ccccc1NC(=O)CSc1nc(C)c(C)o1 6744735 NBDRDMXXBZBRGM-UHFFFAOYSA-N 290.388 3.585 0 50 CHAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCC1 6747335 DEAPTSOZXZKLAP-AWEZNQCLSA-N 281.783 3.556 0 50 CHAA CCCCc1c(-c2ccccc2)ncn1CCn1ccnc1 65466014 KHIUAIBQLWRYSM-UHFFFAOYSA-N 294.402 3.789 0 50 CHAA Cc1cccc(C(=O)Nc2ccccc2-c2nc(C)no2)c1 22457788 XCOTZXKOPYVGRO-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA Clc1ccc(CNCc2nc3ccccc3[nH]2)cc1 48409071 ULACWBRAJNIPLV-UHFFFAOYSA-N 271.751 3.506 0 50 CHAA COC(=O)c1cc(Cl)nc(-c2ccc(Cl)cc2)c1 44672193 LMJZLOLWCJOUTG-UHFFFAOYSA-N 282.126 3.842 0 50 CHAA Cc1csc([C@H](C)NC(=O)c2cnc(C(C)C)s2)n1 132488448 OUEVIJOILRIFCE-VIFPVBQESA-N 295.433 3.522 0 50 CHAA O=C(c1ccoc1)N1CC[C@@H](c2cccc(Cl)c2)C1 334294227 SKXRRJXPLOBKEJ-GFCCVEGCSA-N 275.735 3.563 0 50 CHAA C[C@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@@H]1[C@H]6C[C@H]7[C@@H]8[C@@H]9C[C@@H]([C@@H]3[C@H]9[C@H]4[C@]8(C)[C@@H]5[C@H]71)[C@H]62 253595580 GIOLPCYFILVKLC-ALUYQTIOSA-N 290.450 3.774 0 50 CHAA CC(C)n1cncc1CN1CCCC[C@@H]1c1nccs1 97805556 GJROOLGSFLKZJJ-CQSZACIVSA-N 290.436 3.648 0 50 CHAA CCC(=O)N1CCCC[C@@H]1c1nc(C2CCCCC2)no1 328981362 DOXZQVZTYDPOHV-CYBMUJFWSA-N 291.395 3.581 0 50 CHAA CCC1(CC)C(=O)C(C)(C)C(=O)O[C@@H]1c1cccs1 4197104 MWUSPJXCZHQICY-LLVKDONJSA-N 280.389 3.748 0 50 CHAA CN1[C@H](c2ccccc2)CC(C)(O)C[C@H]1c1ccccc1 208438 YKVNCLSIBPRPTL-ROUUACIJSA-N 281.399 3.946 0 50 CHAA CCc1ccc2c(c1)[C@H](c1ccccc1)CC(=O)O2 340305 AFMJVGHAHFCJIN-AWEZNQCLSA-N 252.313 3.690 0 50 CHAA C[C@H](SCc1ccccc1)C(=O)NCCc1ccccc1 379630 GOJGXXGDGQDDIQ-HNNXBMFYSA-N 299.439 3.667 0 50 CHAA Cc1ccc(C(=O)N(C(C)C)C(C)C)c(Cl)c1 458224 HBLDECMGSHTMTQ-UHFFFAOYSA-N 253.773 3.907 0 50 CHAA Cc1ccc(SCC(=O)N[C@@H]2CCCC[C@H]2C)cc1 470590 SMAKUSOBLCASSB-UKRRQHHQSA-N 277.433 3.782 0 50 CHAA O=C(Oc1ccc2c(c1)CCCC2)c1ccccc1 621667 UGDMUOVVKQTWGO-UHFFFAOYSA-N 252.313 3.785 0 50 CHAA c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1 2870515 DXEXPZNXDFUMQO-UHFFFAOYSA-N 282.368 3.953 0 50 CHAA Cc1ccc(OCc2nc(-c3cccs3)no2)cc1C 4384767 KKUBGHMLUZKXEA-UHFFFAOYSA-N 286.356 3.994 0 50 CHAA Cc1cc(F)ccc1NC(=O)Nc1cccc(F)c1 6725536 LAWDKIWODJIPSF-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA CCn1c(CN(C)Cc2ccccc2)nc2ccccc21 54153392 HBHAPSFTDNVSEO-UHFFFAOYSA-N 279.387 3.688 0 50 CHAA c1ccc2c(c1)ncn2CCCN1CCCCCCC1 20271584 QSAHNUMEXZCILJ-UHFFFAOYSA-N 271.408 3.693 0 50 CHAA CCc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)on2)cc1 64984566 RLNZLCTYWADBEW-MRXNPFEDSA-N 299.374 3.914 0 50 CHAA COc1cccc(CNc2ccc3c(c2)CCC3)c1OC 279782 XZKFSSSGCQTOFY-UHFFFAOYSA-N 283.371 3.805 0 50 CHAA biogenic CN(CC1CCC1)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 230210446 AXSVQYZREKILFR-JKIFEVAISA-N 278.440 3.643 0 50 CHAA Cc1cc(CN(Cc2ccccc2)Cc2nccs2)on1 216179545 FVYSSIKPHMNZMG-UHFFFAOYSA-N 299.399 3.642 0 50 CHAA N[C@H](c1ccccc1)c1ccc(OC(F)(F)F)cc1 131162846 GZKROCOLNIOKIR-CYBMUJFWSA-N 267.250 3.633 0 50 CHAA C=C[C@]1(C)C[C@H]([C@]2(C)C3=C(CCC3=O)CC[C@@H]2C)OC1=O 44628600 QOFFHGNEJBQKRF-RNBONZGASA-N 288.387 3.590 0 50 CHAA O=C(O)CC[C@@H]1CCCCN1C/C=C/c1ccc(F)cc1 97468436 KSPOVNOTQAPPEY-CWDCEQMOSA-N 291.366 3.558 0 50 CHAA Fc1ccc(-c2nc(=S)[nH]n2-c2ccccc2)cc1 1857526016 VOBTXOJEBKRRNG-UHFFFAOYSA-N 271.320 3.736 0 50 CHAA Cc1ccccc1CNC(=O)[C@H](C)Sc1ccccc1 5008409 VPNLESDCYCHZCT-AWEZNQCLSA-N 285.412 3.792 0 50 CHAA Cc1cc(C)c(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1C 5555577 AHYXFNPDMJUEMX-GJZGRUSLSA-N 295.448 3.563 0 50 CHAA Cc1ccc(C)c(Oc2coc3cc(O)ccc3c2=O)c1 5730460 DWEPWJHNEWKGNG-UHFFFAOYSA-N 282.295 3.908 0 50 CHAA biogenic C[C@@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCC1 12380586 LYXNDFKHYIQYAC-CYBMUJFWSA-N 283.371 3.666 0 50 CHAA CCc1cc(C(=O)Nc2ccc(Cl)cn2)cs1 13746866 LHTZRAXDTIRDQJ-UHFFFAOYSA-N 266.753 3.611 0 50 CHAA Fc1ccc(CCNCc2ccc3[nH]ccc3c2)cc1 14988063 VXRYXASLNWTWAW-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC1CCCCC1 15070040 MLYJAHMWLJYWLU-CYBMUJFWSA-N 296.418 3.830 0 50 CHAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(Cl)c(O)c1 1857672241 DODACJSRUWTBFB-UHTWSYAYSA-N 293.794 3.602 0 50 CHAA C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1 10381643 YIRKVIDVZNHUJW-GFCCVEGCSA-N 295.342 3.550 0 50 CHAA CCOc1cc(Cl)ccc1C(=O)N(C)C(CC)CC 1875258021 NINQQFWKOFHSJN-UHFFFAOYSA-N 283.799 3.999 0 50 CHAA Cc1c(/C=C/c2cccc(N)c2)ccc2oc(O)nc12 1875344690 IVSNATIYWMCCDT-AATRIKPKSA-N 266.300 3.594 0 50 CHAA COc1ccc([C@@H](O)c2nc3ccccc3n2C(C)C)cc1 52727 FHDVYOFCQYSTMR-QGZVFWFLSA-N 296.370 3.708 0 50 CHAA COC(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 190713 GRPPCTGKKSJQJW-UHFFFAOYSA-N 294.354 3.831 0 50 CHAA COc1ccc2c(Cl)c(C(=O)O)sc2c1Cl 235758 VSTRNRLKTOVPGN-UHFFFAOYSA-N 277.128 3.915 0 50 CHAA COc1ccccc1NC(=O)N1CCCc2ccccc21 318945 VGJHYDGTJKYGLB-UHFFFAOYSA-N 282.343 3.680 0 50 CHAA in-vitro O=C(Nc1ccc(F)cc1)Oc1cccc2cccnc12 395439 SKMNYJWHBMAAFI-UHFFFAOYSA-N 282.274 3.985 0 50 CHAA CCC(CC)C(=O)Nc1nc2ccc(OC)cc2s1 465548 FVUIBPIFRJRYJG-UHFFFAOYSA-N 278.377 3.680 0 50 CHAA COc1ccccc1C[C@H](C)N[C@@H](C)CCCC(C)(C)O 2499168 XKAWVQWKRHVDFP-GJZGRUSLSA-N 293.451 3.546 0 50 CHAA CCOc1cc2oc(=O)c3c(c2cc1CC)CCCC3 2479793 NZESVFUZECANQE-UHFFFAOYSA-N 272.344 3.633 0 50 CHAA c1cn2cc(-c3ccc4c(c3)CCCC4)nc2s1 2534094 GWWXUKCTHCBOKZ-UHFFFAOYSA-N 254.358 3.942 0 50 CHAA Cc1nc2ccc(NC(=O)c3ccc4[nH]ccc4c3)cc2[nH]1 170015604 WNGQCGHJUPBNGX-UHFFFAOYSA-N 290.326 3.605 0 50 CHAA Fc1ccc(CC2CCN(Cc3ccccn3)CC2)cc1 20352243 SLDHPVWRACWJRC-UHFFFAOYSA-N 284.378 3.675 0 50 CHAA COc1ccc(CCCc2nc3ccccc3[nH]2)cc1 73702 IVCCYLMOMPQERQ-UHFFFAOYSA-N 266.344 3.747 0 50 CHAA O=C1C[C@H](c2cccs2)Sc2ccccc2N1 481210 LPKPHUUDFDWNPG-GFCCVEGCSA-N 261.371 3.924 0 50 CHAA in-vitro Cc1ccc(CN[C@H]2CCCc3ccc(O)cc32)nc1C 314055396 QHIMLAOFVVJKIA-SFHVURJKSA-N 282.387 3.571 0 50 CHAA CN(Cc1ccc(-c2ccco2)cc1)C1CCOCC1 215984346 GHYDFWNWRNMLJJ-UHFFFAOYSA-N 271.360 3.557 0 50 CHAA c1cnc2c(c1)CC[C@H]2Nc1nccc(C2CCCC2)n1 71758925 WROKWUPATGNVJO-OAHLLOKOSA-N 280.375 3.629 0 50 CHAA CC(C)c1nn(C)c2nc3ccccc3c(Cl)c12 40450088 BDHHAAHCISGPLC-UHFFFAOYSA-N 259.740 3.898 0 50 CHAA Cc1cc(Br)nc2ccc(Cl)cc12 82788571 DRJRVHOBSBPBJS-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@H]2CCCC[C@@H]21 334157212 UABKPNBWBBZDMR-STQMWFEESA-N 285.323 3.526 0 50 CHAA CN(Cc1ccc([C@@H]2CCCCO2)o1)C1CCSCC1 97570880 CDTOAPLFAHEXBN-HNNXBMFYSA-N 295.448 3.849 0 50 CHAA CC[C@@H]1COCCN1C(=O)CC1CCC(C(C)(C)C)CC1 622375635 JURYPRIFNQSASV-UYSNPLJNSA-N 295.467 3.866 0 50 CHAA CCCCCc1ccc(-c2ccnc3ncnn23)cc1 253412599 RLZJGVGXKSHOAC-UHFFFAOYSA-N 266.348 3.524 0 50 CHAA C[C@]12CC[C@H](O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253497550 BTTWKVFKBPAFDK-FKMNWLKXSA-N 290.447 3.671 0 50 CHAA CCCNCc1c(Cl)cccc1Br 261494038 OHVDXZVTEGUGII-UHFFFAOYSA-N 262.578 3.602 0 50 CHAA Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](C)C2)co1 187406844 VUQSKELZAFACKM-SUMWQHHRSA-N 283.371 3.854 0 50 CHAA C[C@H](N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21)c1cc2cnccc2o1 668666819 MYLYLUCODAVOKL-DWAOEDJKSA-N 268.360 3.523 0 50 CHAA C[C@@H]1C(=O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 13119961 IKSGNXSKFBMJLS-QBIMZIAESA-N 265.356 3.668 0 50 CHAA O=C(O)c1ccc(OCc2ccc(F)cc2Cl)cc1 13412637 HDCNHHWWBGGCRK-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA CC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13688970 QLSZNBHZOJOTHO-CHWSQXEVSA-N 271.360 3.522 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2Cl)cc1C 13945954 QCDFATGAULWOKP-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 14977776 XFGUAVBLTNZMQC-CYBMUJFWSA-N 281.346 3.546 0 50 CHAA C[C@@H]1CCC[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19637424 ZQDARDVOOYNGKW-FXOUOLKJSA-N 298.474 3.896 0 50 CHAA COc1ccccc1[C@@]1(O)C(C)(C)[C@H]2CC[C@@]1(C)C2 169579917 SGISQVBZQSXLCD-AFAVFJNCSA-N 260.377 3.729 0 50 CHAA FC(F)Oc1ccc(Br)c2[nH]ccc12 169725921 HVMASPNWTQBBCY-UHFFFAOYSA-N 262.053 3.532 0 50 CHAA CCOC1CC(c2nc(-c3ccc4[nH]ccc4c3)no2)C1 809290503 RNHBHABPAPXRCT-UHFFFAOYSA-N 283.331 3.500 0 50 CHAA c1cc2oc3c(c2cc1OC[C@H]1C[N@]1CC1CC1)CCCC3 1875378524 FJYLGKGSXLXDAK-VLIAUNLRSA-N 297.398 3.785 0 50 CHAA C[C@@H](N[C@H]1CCCC12CC2)c1nc(-c2cccs2)no1 2325760452 RYEMSBJUBSPQFW-PWSUYJOCSA-N 289.404 3.781 0 50 CHAA CC(C)c1ccc(NC(=O)CSc2ccccn2)cc1 31900 GBITUAOUZGCKLV-UHFFFAOYSA-N 286.400 3.936 0 50 CHAA O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1 182106 WEAZROGNZZIRPL-UHFFFAOYSA-N 274.751 3.704 0 50 CHAA CCOc1ccc2c(=O)c(Oc3ccccc3)coc2c1 189782 JPXZTBOIRRQSGQ-UHFFFAOYSA-N 282.295 3.984 0 50 CHAA biogenic Clc1ccccc1N1CCN(C[C@H]2CC=CCC2)CC1 277442 OKCMWEYIBWFRTH-HNNXBMFYSA-N 290.838 3.818 0 50 CHAA CC(C)(C)NC(=O)/C(=C/c1ccco1)c1ccccc1 452210 PKIKZLWLWIINTF-NTCAYCPXSA-N 269.344 3.735 0 50 CHAA CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(F)cc1 480585 HBSKJUIYDCEXCH-KRWDZBQOSA-N 296.345 3.913 0 50 CHAA CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3 1251824 UFQVSHVGMZVZIN-UHFFFAOYSA-N 268.432 3.955 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)o1 2521240 YMOJSLOOCZILHJ-UHFFFAOYSA-N 267.284 3.810 0 50 CHAA CCOc1ccccc1NC(=O)COc1ccc(C)cc1C 2820208 RKDQGVYIURAAEL-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2)cc1 2893157 LQOQXDPQVORXGJ-UHFFFAOYSA-N 297.398 3.793 0 50 CHAA CCc1ccc(OCCCN2CCCCCC2)cc1 2839456 ZVIBHVIOQGSGLQ-UHFFFAOYSA-N 261.409 3.894 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)Nc2nccs2)cc1 2880783 WQDMOMHTZNMWCG-JTQLQIEISA-N 278.402 3.571 0 50 CHAA CC(C)Oc1ccccc1NC(=O)c1ccccc1F 10684008 MFIXNXYJLXGKHZ-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA C[C@@H]1CCC[C@@H](CC(=O)N[C@@H]2CCCC23CCOCC3)C1 225715723 SGRHWWJAESTBIN-BZUAXINKSA-N 293.451 3.668 0 50 CHAA O=C(O)c1ccc(Oc2cc(F)cc(C(F)(F)F)c2)o1 64037979 MRBYFFDOXJVZMS-UHFFFAOYSA-N 290.168 3.928 0 50 CHAA O=C(CNc1ccc(C2CC2)c(F)c1)N1CCCCCC1 252481515 CNIWDNGOHFYDCR-UHFFFAOYSA-N 290.382 3.518 0 50 CHAA CC[C@H](Nc1cc(C)nc2cc(C)nn12)c1cc(C)ccn1 72430628 ITFOKGVNFWHMQW-AWEZNQCLSA-N 295.390 3.613 0 50 CHAA Cc1cnn(CCCn2ccnc2-c2ccc(F)cc2C)c1 77439239 BWHYDKLRYQLHRE-UHFFFAOYSA-N 298.365 3.593 0 50 CHAA Cc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1 49478743 RHZSMRDQSXBYML-UHFFFAOYSA-N 274.364 3.544 0 50 CHAA O=C(O)[C@@H](CCc1ccccc1)Cc1ccccc1 71772081 YQADLVQOGPHNAK-INIZCTEOSA-N 254.329 3.563 0 50 CHAA COc1cc(C)cc(OC)c1-c1nc(C)ncc1C(C)C 426582753 FEVZFMBKAIYJQG-UHFFFAOYSA-N 286.375 3.901 0 50 CHAA FC(F)(F)CN=c1[nH]c(-c2sccc2Cl)cs1 2325852636 NEBQLVTXBPFNHP-UHFFFAOYSA-N 298.742 3.921 0 50 CHAA Oc1cc(Cl)c(F)c(OCc2ccccc2)c1 261494153 RDAQJXOTIDUCLS-UHFFFAOYSA-N 252.672 3.764 0 50 CHAA CC(C)CC1(CNC(=O)CC[C@@H](C)N2CCCC2)CCC1 821011666 IFFFUIVJUMBVOP-MRXNPFEDSA-N 294.483 3.584 0 50 CHAA CC(C)c1ccc(N(C)C(=O)[C@H]2Cc3ccccc3O2)cc1 763744775 VJYPWCIOIQBYSB-GOSISDBHSA-N 295.382 3.777 0 50 CHAA O=C(/C=C/c1cccs1)Nc1ccc(F)c(F)c1 5020889 PCTXDPQXGJJQIA-GQCTYLIASA-N 265.284 3.678 0 50 CHAA N[C@@H](c1ccc(Br)cc1)c1cccc(F)c1 19414902 JZZZTEUUWLTJCJ-ZDUSSCGKSA-N 280.140 3.636 0 50 CHAA in-vitro CSC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 5721296 IPMLRLWUMHTCCZ-UHFFFAOYSA-N 279.405 3.710 0 50 CHAA Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@H](C)O3)c1 16578330 CWLAYLPGKMMVNT-ZDUSSCGKSA-N 281.355 3.879 0 50 CHAA O=C(Cc1ccc(Cl)cc1Cl)Nc1ccccn1 16603302 QMCXJYKXCQBTGL-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA CC(C)(C)C(=O)CC(=O)c1ccc(Br)cc1 3876596 IPKDKQUFCKJJIH-UHFFFAOYSA-N 283.165 3.637 0 50 CHAA Oc1cc(OC(F)(F)F)c(Br)cc1Cl 238706796 VYSQHIDGRAKMFW-UHFFFAOYSA-N 291.450 3.707 0 50 CHAA Cc1ccncc1[C@H](C)Nc1cnc2ccccc2n1 678408910 USXRJKWFCIPANP-LBPRGKRZSA-N 264.332 3.506 0 50 CHAA Fc1ccccc1-c1nnc2ccc(C(F)(F)F)cn12 78570 ULNVQSAORUQYKA-UHFFFAOYSA-N 281.212 3.554 0 50 CHAA Cc1ccc(N)cc1-c1ccccc1OC[C@H]1CCOC1 854172933 GUYHVLQWCBUHJK-AWEZNQCLSA-N 283.371 3.660 0 50 CHAA C[C@H](F)[C@@H]1CCCN1C(=O)c1cc2c(s1)CC(C)(C)C2 2325873908 YKTWGZMZUNWVKX-JQWIXIFHSA-N 295.423 3.836 0 50 CHAA Clc1ccccc1CCN[C@@H](C1CCC1)[C@@H]1CCOC1 924854142 QXKLPDPOIQIOEX-WBVHZDCISA-N 293.838 3.677 0 50 CHAA COc1ccc(-c2csc(Nc3ncccn3)n2)cc1C 70721 YMLQFVHWDYAYAN-UHFFFAOYSA-N 298.371 3.661 0 50 CHAA Cc1ccc(OC(=O)COc2ccc(Cl)cc2)cc1 142588 OAKPGOJBVDBOFJ-UHFFFAOYSA-N 276.719 3.633 0 50 CHAA CCCc1ncc([C@H](O)c2cccc3ccccc23)n1C 237858 RMDUQNUQMHVRKQ-GOSISDBHSA-N 280.371 3.608 0 50 CHAA Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)n1 363746 ZEMBNQZPLZFWSA-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Cc1c(F)cccc1Cl)N1CCc2ccccc21 367283 KHZKRKZIVKURLC-UHFFFAOYSA-N 289.737 3.611 0 50 CHAA COc1ccc2c(=O)c(Oc3ccccc3F)coc2c1 390697 KEEVCWQDKNQZAF-UHFFFAOYSA-N 286.258 3.733 0 50 CHAA CC(C)C(=O)Nc1ccc(Br)cc1Cl 2648746 UQCUWRIXNCHDGB-UHFFFAOYSA-N 276.561 3.697 0 50 CHAA COc1cc(OC)cc(C(=O)NC(C)(C)CC(C)(C)C)c1 1049169 XHMFYJUPBVCYLZ-UHFFFAOYSA-N 293.407 3.648 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1cccc(C(C)=O)c1 1157268 MYLYSLSFQWZRTD-ZHACJKMWSA-N 295.338 3.550 0 50 CHAA Clc1cc2c(cc1-c1ocnc1CC1CC1)OCO2 2356153908 ZNDCTTDNERNEGG-UHFFFAOYSA-N 277.707 3.676 0 50 CHAA COc1ccccc1OCCCOc1ccccc1C 2904548 JMDHHIMPIQZOME-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA O=C1Cc2ccccc2[C@@H](c2cccc(Cl)c2Cl)N1 4011598 GUUCZBQLEXBBCZ-HNNXBMFYSA-N 292.165 3.755 0 50 CHAA CC(=O)N1N=C(c2c(C)coc2C)C[C@@H]1c1cccs1 4942327 IUOLAFFWGPBMBA-CYBMUJFWSA-N 288.372 3.656 0 50 CHAA Cc1cc(C)cc(NC(=O)Nc2ncccc2C)c1 6698477 NJJBUSNVMUYDPN-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA Cc1nc(CN2CCC[C@@H](CCc3ccccc3C)C2)c[nH]1 55120217 VEKGSSYOBVZSFM-KRWDZBQOSA-N 297.446 3.871 0 50 CHAA O=C(Nc1ncc[nH]1)c1ccc(-c2ccccc2Cl)o1 170622244 ROSUWZGAPCLNNO-UHFFFAOYSA-N 287.706 3.575 0 50 CHAA Cc1ccsc1CN1CCC[C@@H]1c1ccccn1 65387432 MBLAOMIEOWHZBV-CQSZACIVSA-N 258.390 3.789 0 50 CHAA COc1cc2ccccc2cc1C(=O)Nc1ccccc1O 1217258 WJCZADMAQZIXOR-UHFFFAOYSA-N 293.322 3.806 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@H]2c2c(C)noc2C)cc1 33269914 BQNFERHVLNADJM-HNNXBMFYSA-N 284.359 3.577 0 50 CHAA CN(Cc1cccc(Br)c1)C1CCCC1 32917460 LFFJNYQBWRNPDW-UHFFFAOYSA-N 268.198 3.824 0 50 CHAA CCc1nc(NC2CCCC2)c2cc(C)sc2n1 41090668 KBNYEDYVRXJNBP-UHFFFAOYSA-N 261.394 3.917 0 50 CHAA O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCCCC[C@@H]1c1ccncc1 249322457 RRHJRAJDVDDSET-LEUOFYLZSA-N 298.430 3.962 0 50 CHAA CC(C)=C1CC[C@]2(C)OC(=O)[C@H](Cc3ccccn3)[C@]12C 252243786 LABKVGSCWMJBSU-SZMVWBNQSA-N 285.387 3.692 0 50 CHAA COc1cc(C)cc(CNc2ncnc3ccc(C)cc23)c1 170686960 KDZBNTGGAUIVCV-UHFFFAOYSA-N 293.370 3.867 0 50 CHAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cccnc1 476930 OUDJZGVZIXBKRQ-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Nc1cc(-c2nc3ccccc3o2)ccc1Br 1505065 XBHATUQULWGSFX-UHFFFAOYSA-N 289.132 3.840 0 50 CHAA CCCCSC[C@@H](COC(C)=O)SCCCC 5707920 ZCSMNVSLEXSCDQ-CYBMUJFWSA-N 278.483 3.985 0 50 CHAA CC1CCC(NC(=O)Cc2c(F)cccc2Cl)CC1 5937310 NKRRBMLCNXMOPA-UHFFFAOYSA-N 283.774 3.717 0 50 CHAA Cc1cc(C)c2nc(C)cc(NC(=O)c3ccccn3)c2c1 12421892 NQTJFFNCOUGUQS-UHFFFAOYSA-N 291.354 3.807 0 50 CHAA Fc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1 13131886 XHIJRQUDBCCDBP-JKSUJKDBSA-N 294.333 3.564 0 50 CHAA aggregator COc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1 4466046 XYUPAFSWDYGSNH-RVDMUPIBSA-N 287.746 3.914 0 50 CHAA Fc1cc2nccc(Br)c2cc1Cl 157500549 PWVDTYMYFOHCRK-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA Cc1cc(Oc2cc(C(C)C)ccc2C)n2ncnc2n1 301064443 OXKUQJZQRQGSKS-UHFFFAOYSA-N 282.347 3.657 0 50 CHAA CCCOc1cccc(-c2nc(O)c3c(F)cccc3n2)c1 591726475 MOEUPKRWJULLIY-UHFFFAOYSA-N 298.317 3.930 0 50 CHAA CCC[C@H](NC(=O)CCc1ncccc1C)c1ccccc1 1875265530 ZVGCEECPJOSVRE-SFHVURJKSA-N 296.414 3.980 0 50 CHAA C[C@H](CCCCCCCC[C@@H](C)C(=O)O)C(=O)O 2029358 VIOXNPPYWFKBCR-VXGBXAGGSA-N 258.358 3.549 0 50 CHAA CC[C@@H](c1nc2ccccc2n1C)[C@@H](O)c1ccccc1 52725 YKGFYWNAKNSVHW-PBHICJAKSA-N 280.371 3.801 0 50 CHAA Cc1cc(C(=O)Nc2cccc(OC(C)C)c2)c(C)o1 74215 BAGFBIVOIIESLB-UHFFFAOYSA-N 273.332 3.936 0 50 CHAA C[C@@H]([C@H](O)c1ccc2ccccc2c1)N1CCCCC1 276791 PFSKVIADTYAMME-KSSFIOAISA-N 269.388 3.748 0 50 CHAA CCOc1cccc(NC(=O)c2ccccc2Cl)c1 383469 UMNLFYABQVCADF-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA O=C(CCNc1cccc2cccnc12)c1ccccc1 456190 JVGWPDKHOOWKQE-UHFFFAOYSA-N 276.339 3.920 0 50 CHAA COc1cc(NC(=O)c2ccc(C)cc2)ccc1Cl 476010 DHFHDCSEGVUBEB-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1ccccc1NC(=O)CCc1ccc(C)cc1 4841576 ORFJHAXTQKNBHC-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Brc1cccc(CN2CCCCCC2)c1 4990262 ZISKEZUFLBKFEK-UHFFFAOYSA-N 268.198 3.825 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)N1CCCCC1 6701530 LTRBTNMRGMHPKL-UHFFFAOYSA-N 294.398 3.972 0 50 CHAA CCN(CC)Cc1c(C)nc2c(C)c(C)ccc2c1O 8714057 JZXISLMWJPOVMP-UHFFFAOYSA-N 272.392 3.707 0 50 CHAA CCc1cc(C(=O)Nc2c(Cl)cccc2Cl)no1 9597909 UCCIENOEQFTUIT-UHFFFAOYSA-N 285.130 3.796 0 50 CHAA Cc1ccc([C@H]2C[C@H]2c2n[nH]c(=S)n2C2CC2)cc1 8550530 BDGOPDFGPRSPQM-CHWSQXEVSA-N 271.389 3.855 0 50 CHAA COc1ccc(Cl)cc1-c1ccc(F)cc1C(=O)O 38068177 VCIPYGUHTGZRPW-UHFFFAOYSA-N 280.682 3.853 0 50 CHAA in-vitro O=C(OCc1cnc(Cl)s1)c1ccccc1Cl 1390065 ZKWRLLLSMPLCID-UHFFFAOYSA-N 288.155 3.807 0 50 CHAA CCCc1nnc(S)n1-c1cc(Cl)ccc1Cl 6391305 WMGNZVUVPCEUGS-UHFFFAOYSA-N 288.203 3.815 0 50 CHAA Cc1ccc(-c2noc([C@@H]3CCCC[C@H]3C)n2)cn1 331638488 IZXNAQGSBMZXMQ-ZWNOBZJWSA-N 257.337 3.734 0 50 CHAA CC[C@@H](Nc1ccc2cc[nH]c2n1)c1ccncc1 72149833 UIQWFNMJMNJMOG-CYBMUJFWSA-N 252.321 3.521 0 50 CHAA O=C1[C@@H](c2ccccc2)c2ccccc2N1N1CCCCC1 71771527 CHRJPCZVHLAIOQ-SFHVURJKSA-N 292.382 3.566 0 50 CHAA Cc1ccnc(C)c1NC(=O)[C@@H]1CCc2cc(F)ccc21 622866740 QOCBQNIGZXMNPP-OAHLLOKOSA-N 284.334 3.506 0 50 CHAA Cc1cc2c(cc1-c1cc[nH]c(=N)n1)NC(C)(C)C[C@H]2C 618256928 NZXBHGWKIKABCQ-LLVKDONJSA-N 282.391 3.562 0 50 CHAA Cc1cc(C)c(C(=O)NCC[C@@H]2CCO[C@@H](C)C2)c(C)c1 273542961 LOXTWNBATVQXCY-JKSUJKDBSA-N 289.419 3.547 0 50 CHAA C[C@@H](Nc1cccc(-c2nccn2C)c1)C1CCC1 170616071 YRIUKLGQEGBNOR-GFCCVEGCSA-N 255.365 3.688 0 50 CHAA FC(F)(F)COc1ccccc1NCC[C@@H]1CCCO1 189590303 OCZOUFXPKICWJM-NSHDSACASA-N 289.297 3.609 0 50 CHAA O=C(C1=CCCCCC1)N1CC=C(c2ccccc2)C1 775894424 IBCNLVFWNADLQZ-UHFFFAOYSA-N 267.372 3.803 0 50 CHAA CCc1nc(CCNc2nnc(C(C)(C)C)s2)cs1 301706253 BOMCBDBIJNLERU-UHFFFAOYSA-N 296.465 3.509 0 50 CHAA Cc1cccn2c(CNCc3cccc(Cl)c3)cnc12 1473913125 JATPXNLMIDPWMA-UHFFFAOYSA-N 285.778 3.586 0 50 CHAA O=C(O)Cc1cc(Cl)ccc1Oc1ccc(F)cc1 328579086 OGVKMRDNRSRUHW-UHFFFAOYSA-N 280.682 3.899 0 50 CHAA in-vitro CCC(=O)NCc1ccccc1-c1cc(C)c(O)cc1F 1772811512 XWTIJNRDVITRDX-UHFFFAOYSA-N 287.334 3.533 0 50 CHAA CCc1ccc(-c2nc(NC(C)=O)sc2C)cc1 16605064 AIGVJUVUHAJQKJ-UHFFFAOYSA-N 260.362 3.639 0 50 CHAA CC(C)Oc1ccc(/C=C2/SC(=S)N=C2O)cc1 2536796 DCJDQFRWWUATCO-YRNVUSSQSA-N 279.386 3.803 0 50 CHAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(F)c(Cl)c1 1857676560 QMXUDLSNTHZUHN-MAZHCROVSA-N 297.801 3.605 0 50 CHAA O=Cc1cccc(OCc2c(F)cccc2Cl)c1 81674 MOKRNGGWFAYLOD-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro CC(C)(C)OC(=O)C[C@@H]1CCCc2ccc(C(=O)O)cc21 1857780021 VQZYWIRAIJMELR-LBPRGKRZSA-N 290.359 3.537 0 50 CHAA COc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12 87009 YLUBWOIEELDZPM-UHFFFAOYSA-N 293.278 3.610 0 50 CHAA C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1 4010637 ZZSOBOHKBAXQAV-SECBINFHSA-N 272.175 3.866 0 50 CHAA Cc1ccc(-c2nnc3ccccc3c2O)c(Cl)c1 2325823091 FBKJDOZGPWSCDJ-UHFFFAOYSA-N 270.719 3.964 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)c1cccs1 299200 JWCPABQYPHAZDY-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA COc1cccc(C(=O)Nc2cccc(Cl)c2)c1 311866 ZJTFEWWZCZJCIL-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA O=C(c1c(Cl)cccc1Cl)N1CCCCC1 441697 PZRUNKQRBXSCFO-UHFFFAOYSA-N 258.148 3.620 0 50 CHAA Brc1ccccc1OCCCCN1CCCC1 3682086 NBGBQUPVIVFHEM-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA Cc1ccc(C(C)C)c(OCC(=O)Nc2nccs2)c1 3958759 CAFNGONXPGUJSU-UHFFFAOYSA-N 290.388 3.592 0 50 CHAA Cc1ccc(C)c(NC(=O)Cc2ccccc2C)c1 6700200 KJDLUAGWMOKTKG-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccccc2Cl)C1 6742303 IXOXWGHFGXROPX-GHMZBOCLSA-N 266.772 3.850 0 50 CHAA CCc1ncnc(N2CCCC[C@@H]2c2ccccc2)c1F 225603116 WGFUZGXLEVVUSK-OAHLLOKOSA-N 285.366 3.910 0 50 CHAA Cc1ccc(O)c(CN(Cc2ccco2)[C@H](C)C(C)C)n1 55393684 SXRYYJURSAFUCL-CQSZACIVSA-N 288.391 3.735 0 50 CHAA CO[C@H](C)c1ccc(-c2ccc(OC(C)C)nn2)cc1 67674114 GGGKUHSXCUZHIT-GFCCVEGCSA-N 272.348 3.638 0 50 CHAA CCc1nc2ccccc2n1[C@H](CC)c1nc(C2CC2)n[nH]1 65417559 SRKOICDWQMZFFT-CYBMUJFWSA-N 295.390 3.594 0 50 CHAA c1ccc(-c2nc[nH]c2-c2cnc(-c3ccco3)nc2)cc1 65404776 RXXJUWPFBAWQPG-UHFFFAOYSA-N 288.310 3.794 0 50 CHAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 2783608 OTZFRPSVWHWSLY-WPRPVWTQSA-N 287.310 3.913 0 50 CHAA Cc1c(Br)ccc2c(Cl)ccnc12 36075581 UPJFHRDSKRYSLG-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA COc1ccc(C=O)cc1COc1ccc2c(c1)CCCC2 6406487 BLQXQXLJQBCVFH-UHFFFAOYSA-N 296.366 3.966 0 50 CHAA CCc1nn(C)c(Cl)c1CN(C)Cc1sccc1C 218820378 MZDSSPYAMLYNDF-UHFFFAOYSA-N 297.855 3.638 0 50 CHAA Cc1coc(-c2cccc(NC(=O)CC(F)(F)F)c2)n1 154715584 SMWPLJVOKABSNB-UHFFFAOYSA-N 284.237 3.541 0 50 CHAA CCOC(=O)CCCCN1CC(C)(C)[C@H]1c1cccs1 241383289 MTZMWZZCGMWWRT-OAHLLOKOSA-N 295.448 3.864 0 50 CHAA COc1cc(Cl)c(Br)c(Cl)c1 95829846 SVEZPKVUIXAEOX-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA Cc1nc(CN2CCCC[C@H]2c2ccccn2)cs1 244795385 RFLRGCPYVGLMPU-HNNXBMFYSA-N 273.405 3.574 0 50 CHAA CC(=O)c1c(Cl)ccc(Cl)c1OC(F)F 263624166 OAPVTLIFWVMDNS-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA O=C(O)c1ccc(-c2c(F)cccc2F)cc1Cl 65350455 VQDVFCVHUARFIO-UHFFFAOYSA-N 268.646 3.983 0 50 CHAA in-vitro C[C@H](CC(=O)O)c1ccc(NC(=O)OC(C)(C)C)cc1 166903450 QHXDGTCLHSYKEF-SNVBAGLBSA-N 279.336 3.612 0 50 CHAA COCCc1ccc(-c2csc(CCC(=O)O)c2)cc1 563437379 INZMGGMEJOPJAP-UHFFFAOYSA-N 290.384 3.621 0 50 CHAA CCc1ccc(OCC(=O)Nc2ccccc2Cl)cc1 580715 KVEPNHKRFYZSSD-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCCCC1 465838 MMVDXYQDPMUQKY-SDNWHVSQSA-N 287.403 3.890 0 50 CHAA CN1CCC[C@@H]1C(=O)Nc1ccc(-c2cccc(F)c2)cc1 14948485 PDAGBMTYJUVFNL-QGZVFWFLSA-N 298.361 3.525 0 50 CHAA O=C(NCCC1=CCCCC1)c1ccc(F)c(F)c1F 16649498 OWOYFGOCKPLDFZ-UHFFFAOYSA-N 283.293 3.724 0 50 CHAA O=C(Nc1ccccc1)Nc1nc2ccccc2s1 9013548 LDFWEBWORFXBQN-UHFFFAOYSA-N 269.329 3.940 0 50 CHAA CC(C)c1cccc(-c2ccc3ncn(C)c(=O)c3c2)c1 1875290338 UQLMYDHDHBCGQO-UHFFFAOYSA-N 278.355 3.724 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cccc(Cl)c1 250112403 JSTMSRZLHGFHHD-YUELXQCFSA-N 293.794 3.558 0 50 CHAA c1cc(-c2cncc(-c3ncc[nH]3)c2)c2ncsc2c1 2325855535 FHLQKYIMIXBIDK-UHFFFAOYSA-N 278.340 3.748 0 50 CHAA CCc1cccc(C)c1NC(=O)Cc1ccccc1OC 30157 CCSAGBFFPBWSPW-UHFFFAOYSA-N 283.371 3.747 0 50 CHAA CCN(CC)c1nc(-c2ccccc2O)nc2ccccc12 119392 TYHQUYQQYVLPAL-UHFFFAOYSA-N 293.370 3.849 0 50 CHAA Cc1ccc2oc(=O)c3c(c2c1)C[C@H](C(F)(F)F)S3 236370 MQTDMBYZUFUOQV-SNVBAGLBSA-N 286.274 3.681 0 50 CHAA Cc1ccc(C)c(NC(=O)NCc2ccccc2)c1 396770 KMNILVXPQUUXCA-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA COc1ccc(Oc2c(F)c(F)nc(F)c2Cl)cc1 440140 IWXBTJCHZCLGRL-UHFFFAOYSA-N 289.640 3.953 0 50 CHAA CC(C)c1ccc(Nc2ncccc2C(=O)O)cc1 930774 DCLXMHUTJZKNCY-UHFFFAOYSA-N 256.305 3.647 0 50 CHAA CSc1ccccc1C(=O)NCc1ccc(Cl)cc1 2883113 JJTLXYTYASHMLY-UHFFFAOYSA-N 291.803 3.992 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 4691869 SLNMIOMHGWEGBR-QHWILLEASA-N 286.415 3.912 0 50 CHAA in-vitro O=C1C[C@H](c2ccccc2)CCc2sccc2N1 4956348 RWVGBVDUMPFZFL-GFCCVEGCSA-N 257.358 3.807 0 50 CHAA CCCc1ccc(OCCNC(=O)C2CCCCC2)cc1 4978799 RMPAKJNVJRSLMK-UHFFFAOYSA-N 289.419 3.714 0 50 CHAA CCCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1 6701361 UHVJNLCKCSSOAR-UHFFFAOYSA-N 287.334 3.545 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)COc2ccccc2)c1 6729577 WDHBIJHYOZOUOU-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1[C@H](O)C2 6795872 FQGSVKQDUSIVGQ-OXKKCRRXSA-N 288.431 3.879 0 50 CHAA CCN(CC)C(=O)[C@@H](Oc1ccccc1)c1ccccc1 71771228 UVCMEEAYBPEOIN-KRWDZBQOSA-N 283.371 3.675 0 50 CHAA Cc1nc(C)c(-c2cc(C(=O)O)c3ccccc3n2)s1 70164788 IHZFYXYAPKHKDU-UHFFFAOYSA-N 284.340 3.673 0 50 CHAA O=C(Cc1cccc(Cl)c1)NCCC1=CCCCC1 223606186 UVRKYZZHPOANTN-UHFFFAOYSA-N 277.795 3.889 0 50 CHAA Cc1cscc1-c1cc(C(=O)N2CCCCC2)ccn1 426428204 CQYLIANQIPKBGR-UHFFFAOYSA-N 286.400 3.745 0 50 CHAA O=C1[C@@H]2CC=CC[C@@H]2[C@@H]2c3[nH]c4ccccc4c3CCCN12 229742319 XUWVWNMIJTWBHD-HDMKZQKVSA-N 292.382 3.580 0 50 CHAA biogenic CCn1nc(C(C)C)cc1C(=O)N[C@H](C)C1=CCCCC1 91526878 QBFFARKUJWZWAR-CYBMUJFWSA-N 289.423 3.645 0 50 CHAA CCOC(=O)c1c(Cl)cc(OC(F)F)cc1Cl 263623402 HDDKGEAHNNZMEY-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Cc1c(CNC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)oc2ccccc12 1565510208 SHKKPNGBGJBTLG-GUTXKFCHSA-N 281.355 3.570 0 50 CHAA c1cnc2ccc(CNc3ncnc4sccc34)cc2c1 195164676 RUWDIHYCVZUURS-UHFFFAOYSA-N 292.367 3.852 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccccc2)c(C)c1 123898 LBOGMVZLOOVSQX-PKNBQFBNSA-N 251.329 3.955 0 50 CHAA Cc1cnn(C2CCCC2)c1NC(=O)c1cccs1 1529090024 DUJAZHFDHOVXKR-UHFFFAOYSA-N 275.377 3.620 0 50 CHAA COc1ccc(Oc2ccc(C3=CCN(C)CC3)cc2)cn1 1800414949 YWEYMCDYOYZPML-UHFFFAOYSA-N 296.370 3.601 0 50 CHAA C=Cc1ccc(C(=O)Nc2ncccc2Cl)cc1 328590588 VEKZERNSSWXVIR-UHFFFAOYSA-N 258.708 3.630 0 50 CHAA Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2nccs2)c1 13329731 MWFJRKZBOXJOFI-SECBINFHSA-N 296.779 3.511 0 50 CHAA S=c1[nH]nc(-c2ccncc2)n1C1CCCCC1 17744124 OLEJDHJNTDGFEY-UHFFFAOYSA-N 260.366 3.508 0 50 CHAA C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)Cl 169816098 DDSYZKOAAZDWDK-UHFFFAOYSA-N 258.665 3.966 0 50 CHAA O=C(NC1(c2cccc(Cl)c2)CCCC1)c1ccon1 152690205 HMRFSSPJZMVLQP-UHFFFAOYSA-N 290.750 3.527 0 50 CHAA Cc1ccc(CNc2ccc3c(c2)CCCC(=O)N3)c(C)n1 1875284596 ASDHUOAEBVIPKJ-UHFFFAOYSA-N 295.386 3.585 0 50 CHAA CCCN(CC)C(=O)c1cc(Cl)nc(Cl)c1C 1875369498 RQQDTZRFHXPNTQ-UHFFFAOYSA-N 275.179 3.569 0 50 CHAA Cc1noc(C)c1[C@H](C)CNCc1cc(O)cc(Cl)c1 893179571 VZSGCZSHAYFSTE-SECBINFHSA-N 294.782 3.544 0 50 CHAA Cc1cnc(-c2ccccc2-c2ccccc2)nc1N 32523722 JPICDHJESPERQJ-UHFFFAOYSA-N 261.328 3.701 0 50 CHAA Cc1nc(-c2ccc3ccccc3c2F)ccc1N 311706257 UCLYTQIWOKUHCF-UHFFFAOYSA-N 252.292 3.932 0 50 CHAA CN1CCC[C@@H](CNc2ccc3cc(Cl)ccc3n2)C1 823770586 CDUHHLUQWDCLSU-LBPRGKRZSA-N 289.810 3.642 0 50 CHAA C[C@@H](O)c1nc2ccccc2n1C/C=C/c1ccccc1 462591 OHNGNSRKAPGHGA-DNGMOHDESA-N 278.355 3.803 0 50 CHAA biogenic CN(CCSc1ccncc1)c1ccc2[nH]ccc2c1 2325854867 ZGGSHHDBBZJLIE-UHFFFAOYSA-N 283.400 3.791 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc(Cl)cc1 128634 TZCLZOFQGNFXBQ-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(C(C)C)cc2)cc1 293297 ZJVMQVXOFDRJPL-UHFFFAOYSA-N 283.371 4.000 0 50 CHAA COc1ccc2oc(C)c([C@@H](O)c3ccccc3)c2c1 446195 VGJZWKJCGVFORX-KRWDZBQOSA-N 268.312 3.832 0 50 CHAA COc1cccc(Nc2nc(-c3cccnc3)cs2)c1 613431 FUQOVCVDCXGSGP-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA CC(C)(C)CC(C)(C)NC(=O)Cc1ccc(F)cc1 1049263 BWANMTZOSMRWGW-UHFFFAOYSA-N 265.372 3.699 0 50 CHAA Cc1ccc(C)c(NC(=O)C(Cl)(Cl)Cl)c1 2143225 RFNXVWKPUOKYII-UHFFFAOYSA-N 266.555 3.612 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2C)cc1OC 6731224 FMODVYHUAOOIMZ-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)N1CC[C@H](CC)[C@@H]1C 221881460 OWJYKVIRVZWAAY-YDHLFZDLSA-N 293.382 3.630 0 50 CHAA C[C@@H]1C[C@H]1C(=O)N[C@H](c1ccc(F)cc1)c1cccs1 222005931 FKASBOJEBLZWFT-WDBKCZKBSA-N 289.375 3.749 0 50 CHAA COC[C@@H](C)Nc1cc(C)c2ccc(Cl)cc2n1 23550093 GQOXUBBVWCVIAR-SNVBAGLBSA-N 264.756 3.643 0 50 CHAA CSc1ccccc1-c1nnc(S)n1-c1ccccc1 5720597 HCNWAQRZLATJKM-UHFFFAOYSA-N 299.424 3.945 0 50 CHAA C[C@H](N[C@H](C)c1ncc[nH]1)c1ccccc1Br 138906144 OHEZFJCKQZNLSX-VHSXEESVSA-N 294.196 3.584 0 50 CHAA COc1ccc(-c2ncnc3c(C)csc23)c(OC)c1 67673028 AKGDADWHZFJZRY-UHFFFAOYSA-N 286.356 3.684 0 50 CHAA COc1ccc(C=O)cc1COc1cc(C)cc(C)c1 35789 QFNZCIQKNJFSAA-UHFFFAOYSA-N 270.328 3.704 0 50 CHAA CC(=O)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)c1O 305489 YQCPHIAZSZWIDY-UHFFFAOYSA-N 264.365 3.895 0 50 CHAA biogenic COc1ccc(CN(C)[C@@H]2C[C@H]2c2ccccc2)c(OC)c1 252537116 KIQHISXRKJPWKZ-ZWKOTPCHSA-N 297.398 3.692 0 50 CHAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCC[C@@H](C)C1 72431419 PTBVAEHGABMZTM-CABCVRRESA-N 297.398 3.866 0 50 CHAA Cc1cccc(NC(=O)N2CCC[C@H]2c2c(C)noc2C)c1 33270552 DQRQYHIGHSRGPQ-HNNXBMFYSA-N 299.374 3.969 0 50 CHAA COc1ccc(Nc2nccc(-c3ccccc3)n2)cc1 40856529 PIGCEKCCFVXJML-UHFFFAOYSA-N 277.327 3.896 0 50 CHAA CCC(C)(C)NC(=O)[C@H](C)Sc1ccc(C)cc1 47221020 KCJLWBPMJMCRJO-LBPRGKRZSA-N 265.422 3.780 0 50 CHAA C[C@@]12CC[C@@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346108 REEYLTSFIVPASH-DCDMVKQLSA-N 292.463 3.751 0 50 CHAA O=C(O)/C=C/c1cc(OC(F)F)c(Cl)cc1Cl 263624173 OBXYQTBWCADYPU-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA OCc1ccc(Cl)c(NC/C(Cl)=C/Cl)c1 170668126 SHYVPADGZPCFPE-YWEYNIOJSA-N 266.555 3.563 0 50 CHAA O=C(Nc1cccc(Cl)c1Cl)c1ccncc1 362163 BUWUYWKZDZYLSD-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA CCc1nccn1C[C@@H](C)NCc1ccc2c(c1)CCCC2 1506415511 OXZHUJPJGXKCMU-OAHLLOKOSA-N 297.446 3.503 0 50 CHAA C[C@@H](O)C[C@H]1CCCCN1Cc1csc(C(C)(C)C)n1 225728949 GUNBQHLWLFZASS-TZMCWYRMSA-N 296.480 3.566 0 50 CHAA CC[C@H](C)Oc1ccccc1CNc1ccnc(C)n1 1704357405 RZPJWUBRMQWFIN-LBPRGKRZSA-N 271.364 3.574 0 50 CHAA C[C@H](CNc1cncc(Br)c1)c1nccs1 230610803 YKEFKVPSSQZUKS-MRVPVSSYSA-N 298.209 3.516 0 50 CHAA FC(F)(F)c1cccc(-c2cc(C3CCNCC3)n[nH]2)c1 5626223 WTNXOBKJOIECIA-UHFFFAOYSA-N 295.308 3.563 0 50 CHAA O=C(Nc1ccccc1OCc1ccccc1)C1CC1 12137976 BSWHEPBIHVOHEP-UHFFFAOYSA-N 267.328 3.614 0 50 CHAA CCOP(=O)(OCC)[C@H](N(C)C)P(=O)(CC)CC 19300354 ALXQZRPBIXDZSY-LLVKDONJSA-N 299.288 3.501 0 50 CHAA c1ccc(-c2cc(N3CCCC3)c3ccccc3n2)nc1 19912922 XRIMFSNDQQKFRO-UHFFFAOYSA-N 275.355 3.897 0 50 CHAA O=C1CCCc2c1[nH]c1ccc(CN3CCCCC3)cc21 210383 OCMQUXKUYMPMAT-UHFFFAOYSA-N 282.387 3.673 0 50 CHAA COc1ccc([C@@H]2NN=C(Cc3ccccc3)S2)cc1 432737 UDFIBZFTDDZRKT-MRXNPFEDSA-N 284.384 3.586 0 50 CHAA CCN(C(=O)Cc1ccc(Cl)cc1)c1ccccc1 456750 VHGLRRWBOCZYMF-UHFFFAOYSA-N 273.763 3.936 0 50 CHAA CC[C@@H](Oc1ccccc1)c1nc(-c2ccccn2)no1 471763 WXBRVQIGGTUARW-CQSZACIVSA-N 281.315 3.662 0 50 CHAA Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]1 3875026 XLBQNZICMYZIQT-GHXNOFRVSA-N 272.735 3.778 0 50 CHAA investigational COc1ccc(OC)c(CNC2CCCCCC2)c1 4685503 PEHQZQFYFPLKCT-UHFFFAOYSA-N 263.381 3.516 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Cc2cccs2)c(C)c1 6725569 OMADGQZGVKVEIX-CYBMUJFWSA-N 273.401 3.785 0 50 CHAA COc1cccc(NC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 101807326 XADCVSJYYXXUHF-QCQGSNGOSA-N 288.391 3.641 0 50 CHAA COc1cc(CNC(C)C)ccc1OCc1ccccc1 10435809 KQSAQDOESPLCCG-UHFFFAOYSA-N 285.387 3.772 0 50 CHAA CC[C@@H]1C[C@H]1NC(=O)c1ccc(SC(F)F)cc1 225499295 VUBRXRNHURZJGW-LDYMZIIASA-N 271.332 3.530 0 50 CHAA Cc1cc(C)c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(C)c1 100825044 SIQGKPGBLYKQBB-SOUVJXGZSA-N 257.377 3.987 0 50 CHAA in-vitro Cc1cccc(C)c1Oc1ncccc1CNC(=O)C1CC1 67695164 QILLINQPBRZXIG-UHFFFAOYSA-N 296.370 3.517 0 50 CHAA Fc1ccc(Br)c(CC(F)(F)F)c1 66323218 VDKXBQCWYHXJNB-UHFFFAOYSA-N 257.024 3.693 0 50 CHAA CC1=Nn2c(nnc2C(F)F)S/C1=C\c1cccs1 6489767 BMUDPEMNZMQXHU-YVMONPNESA-N 298.343 3.648 0 50 CHAA Cc1nc(C(C)C)oc1CN1CCC[C@@H]1c1ccc[nH]1 428393473 YASOIQFUSJAIHG-CQSZACIVSA-N 273.380 3.772 0 50 CHAA Cc1cc(CN2CCc3ccc(F)cc3C2)cc(C)c1O 253415905 AUFMAJNIJAZRLD-UHFFFAOYSA-N 285.362 3.706 0 50 CHAA O=C1COc2ccc(/C=C/C3CCCCC3)cc2N1 426575153 SRUCQOBSEXGZMS-VOTSOKGWSA-N 257.333 3.611 0 50 CHAA COC(=O)c1ccc(-c2ccccc2Cl)cc1F 97757277 NNJGTCPYGRXTOW-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA Cc1csc(-c2ccc(N[C@@H](C)[C@H]3CCOC3)cc2)n1 183014508 DDBGAWCCOVNMDT-JSGCOSHPSA-N 288.416 3.955 0 50 CHAA CCCCOc1cc(F)ccc1-c1cncc(N)c1 534674491 CHYRGOYAPBFDGK-UHFFFAOYSA-N 260.312 3.649 0 50 CHAA O=C(c1cc(Cl)ccc1Cl)N1CCCCC1 433145 VOIFDXZVPJAMRL-UHFFFAOYSA-N 258.148 3.620 0 50 CHAA CC[C@H](OC1CCCC1)C(=O)N1CCCC[C@@H]1C(C)C 170629844 IFPQCPJEUWCPTR-CVEARBPZSA-N 281.440 3.761 0 50 CHAA C[C@@]1(CNc2ccnc3cc(Cl)ccc23)CCCO1 94804934 ZXACOBKKVOAXMJ-HNNXBMFYSA-N 276.767 3.869 0 50 CHAA c1ccc(N2CC[C@H](NC3(C4CCCC4)CC3)C2)cc1 1506414707 SUEAUKMYKLFYPY-INIZCTEOSA-N 270.420 3.578 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)NCc1ccccc1 474742 SKSNONKMDVGLHE-MDZDMXLPSA-N 289.737 3.809 0 50 CHAA COc1ccc(Br)cc1OC1CCCC1 34057092 WRLWUCCRDCLCJK-UHFFFAOYSA-N 271.154 3.779 0 50 CHAA in-vitro O=C(Nc1cccc(Cl)c1)c1ccc(Cl)nc1 5560105 JTGXPCRCNGYWLA-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(C)C 5881571 TVXHGSMZJGZYEQ-UHFFFAOYSA-N 288.416 3.569 0 50 CHAA CCCN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 16527064 SQIMMYWHLCHXSH-UHFFFAOYSA-N 289.400 3.600 0 50 CHAA COc1ccc(C)cc1NC(=O)N1[C@@H](C)CCC[C@H]1C 17781720 HXVNRUITOVFLHJ-BETUJISGSA-N 276.380 3.798 0 50 CHAA Fc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1 19608351 MQJWUWLVUZGILY-MRXNPFEDSA-N 266.319 3.542 0 50 CHAA O=C(O)c1cc(-c2cccnc2)nc2c(Cl)cccc12 2521459 GWQRSIFXNZFRGO-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA in-vitro C[C@H](NCc1ccccc1Cl)[C@H](O)c1ccccc1 19871871 KCYXVAXVDNWVJI-LRDDRELGSA-N 275.779 3.552 0 50 CHAA CCCCOC(=S)SCC(=O)Nc1ccc(C)cc1 2024279 RTEQFQDRZNEMQC-UHFFFAOYSA-N 297.445 3.768 0 50 CHAA C[C@@H]1C[C@@H]1Nc1ncc(Cl)c(Nc2ccc(F)cc2)n1 2325822874 TYVTWCXWYZFSCS-PELKAZGASA-N 292.745 3.833 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)ccc2C)cc1OC 43179 SLTUGLOWPHFQPU-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA biogenic,in-vitro COc1ccc(Cl)cc1C(=O)N1CCc2ccccc21 194973 CYTIXJUXRHTARL-UHFFFAOYSA-N 287.746 3.552 0 50 CHAA Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1 208809 JYZWVEXZUHVDBR-UHFFFAOYSA-N 271.385 3.749 0 50 CHAA Cc1ccccc1C(=O)Nc1nnc(CC(C)(C)C)s1 249571 BJKYCBFSAYTKCE-UHFFFAOYSA-N 289.404 3.687 0 50 CHAA Oc1ccc(CNc2ccc(F)c(Cl)c2)cc1 280262 GNUSWWQDWKBJCT-UHFFFAOYSA-N 251.688 3.797 0 50 CHAA CC(C)CC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 317592 APDGYEPKAXBLAY-UHFFFAOYSA-N 295.342 3.874 0 50 CHAA Cc1ccc(OCCC(=O)Nc2ccc(C)c(F)c2)cc1 319236 MPUVSOYPPXVCEJ-UHFFFAOYSA-N 287.334 3.850 0 50 CHAA CC(C)c1ccc([C@H](O)c2cnc(C(C)C)n2C)cc1 373006 QIBIUBZZLZHBID-INIZCTEOSA-N 272.392 3.749 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1cccc(F)c1 400213 PXGWNGONRNECHL-QWRGUYRKSA-N 250.317 3.621 0 50 CHAA c1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 486028 CZSIMASWFULERI-QGZVFWFLSA-N 252.361 3.809 0 50 CHAA biogenic Cc1cc(=O)[nH]c(Nc2ccc(Nc3ccccc3)cc2)n1 935705 MABCDXAXWQHDRY-UHFFFAOYSA-N 292.342 3.566 0 50 CHAA Cc1cc(NC(=O)Nc2ccc(Cl)cc2Cl)no1 1754153 AKCIHUSZZJAKTN-UHFFFAOYSA-N 286.118 3.934 0 50 CHAA Clc1ccc(SCCOCCN2CCCC2)cc1 3000983 KRLINCFMCOPLEW-UHFFFAOYSA-N 285.840 3.545 0 50 CHAA CCCC(CCC)C(=O)Nc1ccc(NC(C)=O)cc1 3632832 VHHBDIBGICPZJD-UHFFFAOYSA-N 276.380 3.800 0 50 CHAA Cc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 4839460 XINPJZVAYFSNBL-UHFFFAOYSA-N 291.354 3.741 0 50 CHAA CC(=O)c1ccccc1OCCCCN1CCC[C@@H](C)C1 4842952 AVKLNQVDROXZTN-OAHLLOKOSA-N 289.419 3.780 0 50 CHAA CCC(=O)N1CCC(c2[nH]ncc2-c2cccc(C)c2)CC1 67935372 NPRHKEDQUYXJLR-UHFFFAOYSA-N 297.402 3.501 0 50 CHAA COc1nc2ccccc2cc1-c1cnccc1C 65382261 WXOJQEUQBYATRK-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA O=C(c1coc(CC2CC2)n1)N1[C@H]2CC[C@H]1c1ccccc12 253396574 DDBIFHVSRRCFRK-HOTGVXAUSA-N 294.354 3.659 0 50 CHAA COc1ccc2c(c1)CN(C(C)=O)[C@@H](C1CCCCC1)C2 370362157 RSQDASJRYNTNDQ-GOSISDBHSA-N 287.403 3.549 0 50 CHAA O=C(c1csc(C2CCCCC2)n1)N1CCC12CCC2 334805344 FYJBWNBNSXMLKB-UHFFFAOYSA-N 290.432 3.959 0 50 CHAA C[C@@H](NCc1ccc(C(=O)O)cc1)[C@H](C)c1ccccc1 263571796 JXMONZFFAVBJFX-UONOGXRCSA-N 283.371 3.667 0 50 CHAA C[C@H](c1ccc(-c2ncc(Cl)cn2)cc1)N1CCCC1 426491560 QXLXMGJYKZTYIX-GFCCVEGCSA-N 287.794 3.954 0 50 CHAA CC(C)COc1ncc(Br)cc1C(F)(F)F 616567961 NLCRFENGLLLARZ-UHFFFAOYSA-N 298.102 3.898 0 50 CHAA C[C@H](CCNCCOc1ccccc1F)c1ccccc1 952873227 XKPPNJMTEJRIJB-OAHLLOKOSA-N 287.378 3.988 0 50 CHAA C[C@H]1CCN(C(=O)c2ccccc2O)c2ccccc21 406402 YUNWSDXUWCBDSN-LBPRGKRZSA-N 267.328 3.546 0 50 CHAA CC[C@H](C)c1ccccc1OCCCCNCCOC 3000515 LSEBDPGBFMPVPB-HNNXBMFYSA-N 279.424 3.595 0 50 CHAA CCCCCC(=O)Nc1cccc(C(=O)N[C@@H](C)CC)c1 12404299 LFXXFHRIVKZIBD-ZDUSSCGKSA-N 290.407 3.734 0 50 CHAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCCC1 14397346 VSVAFWRDQWRZAW-CQSZACIVSA-N 289.419 3.764 0 50 CHAA CC[C@H]1C([Sn](C)(C)C)=CC[C@H]1C 169829376 CEXAFSFFYJTIPI-FPVLLIHKSA-N 273.008 3.856 0 50 CHAA COCc1cccc(CNc2ncnc3c(F)cccc23)c1 252482982 DRQVXMMSOMJYOO-UHFFFAOYSA-N 297.333 3.527 0 50 CHAA Cc1nc(C)c(CNc2ncnc3sc(C)c(C)c23)o1 312465131 ZYFXGTTXCVQYFW-UHFFFAOYSA-N 288.376 3.525 0 50 CHAA Cc1ccn(-c2ccc(NC(=O)C3CCCCC3)cc2)n1 1427006 RNRBEPMFRCVIQY-UHFFFAOYSA-N 283.375 3.700 0 50 CHAA CCOc1ccc(OCC(=O)Nc2ccccc2CC)cc1 147152 ZFXASQBOWGWBKG-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA N=C1C(=S)N(c2ccccc2)C(=O)N1c1ccc(F)cc1 398627 QZWQUNGMWUUPRQ-UHFFFAOYSA-N 299.330 3.577 0 50 CHAA Cc1ccc([C@]23CCCN2c2ccccc2C(=O)N3)c(C)c1 398949 WQEIGCARKMFJHC-IBGZPJMESA-N 292.382 3.500 0 50 CHAA Cc1nc(-c2cccc(NC(=O)c3ccncc3)c2)cs1 577288 AYZFGEYAGDVFEU-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA C[C@H](NC(=O)c1cc2c(s1)CCCC2)C(C)(C)C 1055774 OBDMRBLHXRKZJR-JTQLQIEISA-N 265.422 3.791 0 50 CHAA Cc1cc(C(=O)[C@H](O)c2cc(C)sc2C)c(C)s1 1430746 BPLURASZMUXCIB-CYBMUJFWSA-N 280.414 3.960 0 50 CHAA CCN(CC)CC(=O)OCC[C@@H](C)CCCC(C)C 4845906 UENUTVVQUAQTGI-HNNXBMFYSA-N 271.445 3.724 0 50 CHAA Cc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2 6726723 DXTABBBRFJTLOY-UHFFFAOYSA-N 265.356 3.665 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc(F)cc1C 6729662 KBNFZSYXDINAEG-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA c1ccc2c(CCNCC3CCCCC3)c[nH]c2c1 10475285 JGLMZVGXOFRHNM-UHFFFAOYSA-N 256.393 3.880 0 50 CHAA CCn1cc(-c2cccc([C@H](C)N(C)C)c2)c(C)n1 65456386 SHROKEYPIIOAIK-ZDUSSCGKSA-N 257.381 3.501 0 50 CHAA S=C(NCc1ccccc1)NCc1ccc(Cl)cc1 6927395 QUYGOZVWMSHCKB-UHFFFAOYSA-N 290.819 3.504 0 50 CHAA Cc1cc(-c2noc(C3(C(F)F)CCCC3)n2)ccn1 350333989 RFNOZZIYYWYMOC-UHFFFAOYSA-N 279.290 3.517 0 50 CHAA CN(C)C(=O)c1cccc(-c2cccc(Cl)c2)c1 146207246 IJKWULANCSYMFY-UHFFFAOYSA-N 259.736 3.709 0 50 CHAA COc1ccc(N(C(=O)c2ccncc2)[C@H](C)C2CC2)cc1 124604137 DVPBQANWMSAYAG-CYBMUJFWSA-N 296.370 3.536 0 50 CHAA O=C(c1ccoc1)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 282007145 MMAVAEWPFYSTPM-IAGOWNOFSA-N 279.339 3.740 0 50 CHAA C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CCC3=O)CC[C@@H]2C)OC1=O 44628606 QOFFHGNEJBQKRF-AOYRSGHYSA-N 288.387 3.590 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@@H]1C[C@H]1c1ccccc1 263490623 ILBXARWLMOXZGW-ATIWLJMLSA-N 299.414 3.508 0 50 CHAA CN(C)C(=O)c1ccc(/C=C/C2CCCCC2)cc1 426604199 AHSNEPWNLXVZEV-CMDGGOBGSA-N 257.377 3.982 0 50 CHAA CCC[C@H]1CCCN(C(=O)c2cc(C(C)C)on2)CC1 252538960 NMHLMQYYXBAHOL-ZDUSSCGKSA-N 278.396 3.840 0 50 CHAA O=C(CCCCCn1cccc1)NC1CCCCCC1 888104982 SXFLMDHHFJRHQW-UHFFFAOYSA-N 276.424 3.888 0 50 CHAA CN(C)c1cccc(NC2C3CC4CC(C3)CC2C4)c1 16667028 LHDDZLAPAWZFOP-UHFFFAOYSA-N 270.420 3.989 0 50 CHAA CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccc(CC)cc1 170615380 WUSAZVNUGUENKB-INIZCTEOSA-N 296.370 3.930 0 50 CHAA COc1c(Cl)cccc1NC(=O)c1cccs1 310911 PURFUZBCTZVBGF-UHFFFAOYSA-N 267.737 3.662 0 50 CHAA C[C@@]12C[C@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2 1775980514 CDUKILVDKRMEHN-LPHOPBHVSA-N 294.398 3.502 0 50 CHAA CC[C@@]12C[C@H]1CN(Cc1ccc3cc(O)ccc3c1)C2 1775983742 ABCMPJWRMPCHCJ-WMZOPIPTSA-N 267.372 3.777 0 50 CHAA COc1ccccc1NC(=O)N[C@@H](C)c1ccccc1 5049180 CULWPQJXTYWKCE-LBPRGKRZSA-N 270.332 3.578 0 50 CHAA CC(C)c1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 5413918 CCYFHZVZJDVQRA-KBPBESRZSA-N 289.375 3.640 0 50 CHAA Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(C)o1 13327879 CMSCSUOXMWPINP-UHFFFAOYSA-N 277.751 3.522 0 50 CHAA O=C(O)C1(Oc2ccc(Cl)cc2)CCCCC1 3631768 XRQXJWMGDYGCDU-UHFFFAOYSA-N 254.713 3.506 0 50 CHAA Cc1noc(C)c1[C@@H](C)CNCc1cc(O)cc(Cl)c1 893179572 VZSGCZSHAYFSTE-VIFPVBQESA-N 294.782 3.544 0 50 CHAA CN(C)CCN(CCCc1ccccc1)Cc1ccccc1 22027690 KBZYWVULVVODSW-UHFFFAOYSA-N 296.458 3.683 0 50 CHAA C1=C(c2ccccc2)Nc2nonc2N=C1c1ccccc1 139521 STDGWQVAPMWMDP-UHFFFAOYSA-N 288.310 3.657 0 50 CHAA CC[C@@H]1OC(=O)c2cc(-c3ccnc4[nH]ccc34)ccc21 2325873755 SGGJSKNBTCRJLE-HNNXBMFYSA-N 278.311 3.851 0 50 CHAA Cc1ccc2ncnc(N[C@@H]3CCCC[C@H]3C)c2c1 122900 OYPBDAPOKNRGEQ-TZMCWYRMSA-N 255.365 3.929 0 50 CHAA O=C(Oc1ccccc1)c1ccc(Br)cc1 149543 GKOPHSXEQSIHQE-UHFFFAOYSA-N 277.117 3.668 0 50 CHAA c1ccc(CCN2CCC(N3CCCCCC3)CC2)cc1 221620 TYGPUOZUOJCDKB-UHFFFAOYSA-N 286.463 3.570 0 50 CHAA O=C(Nc1cccc(F)c1)c1cccc(Br)c1 240765 XCXTUCOJHIXBIF-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA COc1ccccc1C(=O)Nc1c(C)cccc1C 311678 XJIZBPDOEPXPLE-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA COc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12 2539055 WIVWUNUDMXNQJD-UHFFFAOYSA-N 274.408 3.838 0 50 CHAA in-vitro O=C(Nc1ccccc1O)c1cccc2ccccc12 362701 AUQLBXGRHXRGCX-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA O=C(Oc1ccc2c(c1)CCCCC2=O)c1ccccc1 401196 ZYYWUSPWBLBIEE-UHFFFAOYSA-N 280.323 3.815 0 50 CHAA COC(=O)c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 473989 VEDSBALCYLYLTR-UHFFFAOYSA-N 297.354 3.849 0 50 CHAA O=C(O)C1=C2CCCCCC[C@H]2Nc2ccccc21 1459888 JXQDFBLZEKQTOX-CYBMUJFWSA-N 257.333 3.673 0 50 CHAA COc1ccccc1[C@@H]1CC(=O)Nc2c1ccc(C)c2C 2873648 LCHSBOBPDQOYDM-HNNXBMFYSA-N 281.355 3.786 0 50 CHAA CCc1ccc([C@H]2C[C@@H](C(F)F)n3nccc3N2)cc1 2784984 HJRNFCBDDVTUEI-OLZOCXBDSA-N 277.318 3.809 0 50 CHAA C/C=C/CC(=O)N(CC)Cc1cc(Cl)ccc1OC 55370795 WAAQSXSAMSXECF-GQCTYLIASA-N 281.783 3.663 0 50 CHAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCN(c2ccccc2)CC1 100418955 IBBLDXNBVZYDIY-PKOBYXMFSA-N 296.458 3.801 0 50 CHAA CCN=c1[nH]nc(S[C@H](C)c2cccc(C)c2)s1 463256966 HDQXIUAXXDKISW-SNVBAGLBSA-N 279.434 3.554 0 50 CHAA Clc1ccc(-c2[nH]cnc2-c2ccccc2)cn1 65470410 JGANSWVCYCEJDG-UHFFFAOYSA-N 255.708 3.792 0 50 CHAA Cc1cc(Br)cc2ccc(Cl)nc12 34251184 FCWVVYZNPYLTNJ-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA CCn1cc(Cn2ccnc2-c2ccc3occc3c2)cn1 71746962 NYSDFAXKQPRBAX-UHFFFAOYSA-N 292.342 3.561 0 50 CHAA O=C(CCCc1ccccc1)Nc1ccc2[nH]cnc2c1 40268756 DQJPMJQUQUQURL-UHFFFAOYSA-N 279.343 3.524 0 50 CHAA Fc1ccc(CCNc2ncnc3ccccc23)c(F)c1 170625954 BTBZRGOTMYVETI-UHFFFAOYSA-N 285.297 3.563 0 50 CHAA FC(F)(F)[C@@H]1CC[C@@H](c2nc([C@H]3CCCCO3)no2)C1 1616035898 BDRWFTINCWTXJA-OPRDCNLKSA-N 290.285 3.757 0 50 CHAA CCC1CCC(C(=O)Nc2ccc(C(=O)O)cc2)CC1 1514700 XNGKLZQCWQDSON-UHFFFAOYSA-N 275.348 3.540 0 50 CHAA CC(C)/C=C1\CCCC[C@@H]1N(C)C(=O)NC(C)C 121015 JOHPYQQZBNTPHM-UELRPHRMSA-N 252.402 3.561 0 50 CHAA CCC[C@H](Nc1ncc(C)c(N(C)C)n1)c1ccccc1 1529103399 AXHIKJNVLPNHAS-HNNXBMFYSA-N 284.407 3.804 0 50 CHAA Cc1cccc(C(=O)c2c[nH]nc2-c2ccc(C)cc2O)c1 5130658 ACNXLVOTBATGSR-UHFFFAOYSA-N 292.338 3.630 0 50 CHAA Cc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 5730533 LAQIGYBWXRPPEA-UHFFFAOYSA-N 268.268 3.599 0 50 CHAA biogenic CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCCCC1 13331844 BPWXYDIYQKSNCC-HNNXBMFYSA-N 295.810 3.818 0 50 CHAA Cc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1CCC(C)C 17781355 VGLRQUXOPQEKQZ-UHFFFAOYSA-N 289.354 3.550 0 50 CHAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1 189892 DPIAJERHFDBLPT-UHFFFAOYSA-N 294.306 3.694 0 50 CHAA endogenous,in-man c1ccc(Cc2ccccc2OCC2CCNCC2)cc1 12138675 DCZISWQVYTVAMT-UHFFFAOYSA-N 281.399 3.656 0 50 CHAA in-vitro O=C(Cc1ccc2ccccc2c1)NCCCC(F)(F)F 266551897 OUIVAADSSGCZMQ-UHFFFAOYSA-N 295.304 3.841 0 50 CHAA O=C(Nc1ccc2ccccc2c1)[C@@H]1CC2(CCC2)CO1 1875300420 CBNIXSZRLGKBFY-INIZCTEOSA-N 281.355 3.738 0 50 CHAA COc1ccc(C(=O)Oc2ccccc2Cl)cc1 38615 GQOTVEHMQKIPGS-UHFFFAOYSA-N 262.692 3.568 0 50 CHAA Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1Cl 191328 KOYNWVOKPNESLL-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA O=C(NCc1cccs1)Nc1ccccc1Cl 413874 FVRRVGUAKMROAL-UHFFFAOYSA-N 266.753 3.723 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1 581256 BWQPMWNSLVMCLS-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1F 1077160 HKMQTDAJWNCOBT-SFHVURJKSA-N 296.345 3.832 0 50 CHAA CNCCCCOc1ccccc1Cc1ccccc1 1542896 QSQQPMHPCBLLGX-UHFFFAOYSA-N 269.388 3.656 0 50 CHAA investigational CCOC(=O)NCCC(c1ccccc1)c1ccccc1 2773849 HCRKWAAWKWSTNC-UHFFFAOYSA-N 283.371 3.955 0 50 CHAA Cc1ccccc1O[C@@H](C)C(=O)NCCCc1ccccc1 2879817 PWDVYCBBTCDTPO-INIZCTEOSA-N 297.398 3.511 0 50 CHAA O=C(CCCOc1ccccc1)Nc1cccc(F)c1 2988484 SMNLYTSYJWHCGK-UHFFFAOYSA-N 273.307 3.623 0 50 CHAA CC[C@@H](C)c1ccccc1NC(=O)c1c(Cl)cnn1C 6730257 VAURUCMPLSSQBL-SNVBAGLBSA-N 291.782 3.839 0 50 CHAA C[C@H](Oc1ccccc1Cl)C(=O)NC1CCCCC1 6730364 OESQMCDQDOCQRJ-NSHDSACASA-N 281.783 3.556 0 50 CHAA CC[C@@H](CO)NCc1ccc(-c2cccc(Cl)c2C)o1 7538899 DSURYYZMBWFIQW-LBPRGKRZSA-N 293.794 3.769 0 50 CHAA Cc1ccc2cc(CNCCC[C@H]3CCC[C@@H]3O)ccc2n1 225464873 RTJZBTCZMSASQC-APWZRJJASA-N 298.430 3.574 0 50 CHAA Cc1ccc(Cl)c(NC(=O)NCC(F)(F)F)c1C 225483148 XYCDYANWLZAJLX-UHFFFAOYSA-N 280.677 3.641 0 50 CHAA CC(C)(C)[C@]1(O)[C@@H]2CCCC[C@H]2C(=O)N1c1ccccc1 100858369 DZYIOWGUAGPDHB-IIDMSEBBSA-N 287.403 3.574 0 50 CHAA Cc1nc2ccccc2nc1CSC1=N[C@@H](C)CS1 179613310 JCNDUEMITJDOGS-VIFPVBQESA-N 289.429 3.663 0 50 CHAA O=C(Nc1ccc(F)cn1)N1CCC[C@@H]1c1cccs1 123019182 ONGYMMRXZPAPEM-LLVKDONJSA-N 291.351 3.651 0 50 CHAA CC(=O)Nc1ccc2oc(C(=O)c3ccccc3)c(C)c2c1 8803718 GBAVECHQFLMTMX-UHFFFAOYSA-N 293.322 3.931 0 50 CHAA biogenic Cc1nc2c(C(=O)N[C@@H]3C[C@H]3C3CCCCC3)cccc2o1 470983817 PMSKRXBIOPXNBA-LSDHHAIUSA-N 298.386 3.835 0 50 CHAA CC[C@@H](NC(=O)Cc1ccc(OC)cc1)c1ccc(C)cc1 2762480 UQOXQWCKPZEKNJ-GOSISDBHSA-N 297.398 3.814 0 50 CHAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc(C2CC2)on1 172238649 DRYUWJSPAPYAMK-DOMZBBRYSA-N 296.370 3.570 0 50 CHAA Cc1nnc(-c2ccccc2-c2cccc3ccnn23)s1 72168362 MVHJFNBXARSLDE-UHFFFAOYSA-N 292.367 3.828 0 50 CHAA Cc1ccc(S[C@@H]2C[C@@H]3CCCC[C@@H]3NC2=O)cc1 450630518 SWTJTPPJSJBBDR-AEGPPILISA-N 275.417 3.534 0 50 CHAA CN(C)C(=O)c1ccc(-c2cc3ccccc3o2)cc1 96162968 WQGDGLUFWIWXHM-UHFFFAOYSA-N 265.312 3.802 0 50 CHAA CCN(Cc1csc(C(C)=O)c1)[C@@H]1CCOC(C)(C)C1 97515043 NXZCLCXQRIWUQT-CQSZACIVSA-N 295.448 3.730 0 50 CHAA C[C@@H](NC(=O)CCC1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 245239187 GHASTKLRCQNJHQ-OEAJRASXSA-N 263.425 3.898 0 50 CHAA COc1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65349989 QNPGXMVJFHHOOD-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro CC(C)[C@H](CN[C@H](C)C1CCC1)Nc1ccccc1 170670103 YHVFAVRDMQYPTI-PBHICJAKSA-N 260.425 3.901 0 50 CHAA CCC[C@H](C)CC(=O)O[C@@H]1[C@@H]2CCCO[C@@H]2C1(C)C 170639337 QQTJOSWBPLPJFT-MYZSUADSSA-N 268.397 3.560 0 50 CHAA Fc1ccc(Br)c2nccc(Cl)c12 102006361 CTIBNMKVPOJVFH-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro CCC[C@H]1CN(Cc2[nH]c3ccccc3c2C)C[C@@H]1N(C)C 212593931 QWRWWNVFMDJYQU-KXBFYZLASA-N 299.462 3.638 0 50 CHAA Cc1cc(Br)cc2c(Cl)ccnc12 35731070 ANZWRYPWQLXDFC-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro C[C@H]1CC[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19608938 JZMSNXHBFBQKRJ-MGFNVVHASA-N 284.447 3.506 0 50 CHAA Cc1ncsc1CN[C@H](C)CC[C@@H]1CC1(Cl)Cl 888098616 LYWUKFHPZQCABQ-PSASIEDQSA-N 293.263 3.904 0 50 CHAA CC(C)(C)c1cccc(-c2nc(Cc3ccno3)no2)c1 2325755927 BEAMULMZIQSZPP-UHFFFAOYSA-N 283.331 3.613 0 50 CHAA Cc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 45553 FTIFPRFQIRDBRZ-UHFFFAOYSA-N 287.318 3.949 0 50 CHAA Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 137652 SZPQTSUDPDNCAK-UHFFFAOYSA-N 267.741 3.749 0 50 CHAA CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1 181944 QYLWUGIUMLKQOV-UHFFFAOYSA-N 281.764 3.569 0 50 CHAA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2C=O)c1 301735 NHVUHDIUOSIOKY-UHFFFAOYSA-N 276.339 3.969 0 50 CHAA O=C(NCCC1=CCCCC1)NC1CCCCC1 370047 FSMMDHVMVLEPLM-UHFFFAOYSA-N 250.386 3.509 0 50 CHAA CC(C)OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1 2528978 FVYNVKAYQZUHIY-UHFFFAOYSA-N 284.311 3.617 0 50 CHAA Cc1ccc(NC(=O)c2oc3ccccc3c2N)cc1 796080 QFRZMQMTCMFJEN-UHFFFAOYSA-N 266.300 3.576 0 50 CHAA C[C@@H](NC(=O)c1cc(-c2ccccc2)on1)c1ccccc1 2873554 XOAAOOZWWUAVDN-CYBMUJFWSA-N 292.338 3.833 0 50 CHAA aggregator CCCCCC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 3088130 XEVZAQWIDJZXFI-UHFFFAOYSA-N 290.407 3.734 0 50 CHAA CCOc1ccccc1CN[C@H](C)c1ccccc1 4657446 AWBQBHNWOOPLMA-CQSZACIVSA-N 255.361 3.936 0 50 CHAA CCC(CC)NCc1ccc(OC)c(Br)c1 4685481 IJDYKKKSHQMOHN-UHFFFAOYSA-N 286.213 3.736 0 50 CHAA CCN(Cc1ccccc1)Cc1cc(OC)cc(OC)c1 4989069 BSQNOQLVXXULDR-UHFFFAOYSA-N 285.387 3.726 0 50 CHAA CC(=O)NCc1cccc(-c2ccccc2Cl)c1 67909406 LUGFZHFJVXRPET-UHFFFAOYSA-N 259.736 3.643 0 50 CHAA Cc1oc(-c2cccc(Cl)c2)nc1Cn1ccnc1 67541268 UDYRBYQHHPKLJX-UHFFFAOYSA-N 273.723 3.548 0 50 CHAA CCn1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1C 1002246 DUQQGYSQOUUAQC-UHFFFAOYSA-N 298.173 3.771 0 50 CHAA CNc1nc(Nc2cccc(C(C)=O)c2)nc2ccccc12 41146560 WCUJQNOSUXJWLJ-UHFFFAOYSA-N 292.342 3.618 0 50 CHAA Cc1cc(F)ccc1NC(=O)NCCCC[C@H]1CCCO1 96162130 LMAAYSKZVKAXMM-AWEZNQCLSA-N 294.370 3.605 0 50 CHAA CC(C)c1nc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)cs1 252499134 RVXMTCWXPAZNPB-FRRDWIJNSA-N 290.432 3.599 0 50 CHAA OC1(Cc2nc(-c3ccccc3Cl)no2)CCCCC1 184365876 UKLGWBBNBHPDFB-UHFFFAOYSA-N 292.766 3.628 0 50 CHAA CC(C)C[C@H](C(=O)Nc1ccc2nc[nH]c2c1)n1cccc1 253408724 KZVKXILALQEAHT-MRXNPFEDSA-N 296.374 3.590 0 50 CHAA C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CNC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C 261361510 BYNFXCWZFITGRK-VTGMPIQNSA-N 261.453 3.940 0 50 CHAA O=C(O)c1ccc(-c2ccccc2F)cc1Cl 47207044 FCNJDIOIIUXXRK-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro CSc1ccc(CN[C@@H]2COc3ccccc3C2)cc1 15066860 KWYSAFRBEQKSAG-HNNXBMFYSA-N 285.412 3.502 0 50 CHAA Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)O 163977522 WYVHDSDGEDHCCC-UHFFFAOYSA-N 270.206 3.972 0 50 CHAA O=C1CN(C2CCCC2)C(=O)N1c1cccc2ccccc12 169952615 FFWZKMKUDOFNSR-UHFFFAOYSA-N 294.354 3.551 0 50 CHAA COc1cnccc1[C@H](C)NCc1nc2ccccc2s1 187035581 MGZZLLQZNJZTSW-NSHDSACASA-N 299.399 3.551 0 50 CHAA COc1ccc(C)cc1NC(=O)Oc1ccccc1 397242 HZHISMBIROQPJB-UHFFFAOYSA-N 257.289 3.615 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)NCCC1=CCCCC1 106276 WOSXBMOLFLCTPL-DHZHZOJOSA-N 273.351 3.846 0 50 CHAA CCO[C@H](C)Cn1ccnc1-c1ccc2ncccc2c1 1857694661 UBEFXMBDZGTVMY-CYBMUJFWSA-N 281.359 3.523 0 50 CHAA Cc1cnc2c(C)cccc2c1N1CC[C@H](OC(F)F)C1 952845253 NCDNDTUTRPXNNW-LBPRGKRZSA-N 292.329 3.670 0 50 CHAA C[C@H](CC(C)(C)O)NCc1ccc2sccc2c1 65388250 DOVGERRRQXHTKC-LLVKDONJSA-N 263.406 3.540 0 50 CHAA Cc1ccccc1NS(=O)(=O)c1sccc1C1CC1 2325772290 RBETYTIKZNPUDP-UHFFFAOYSA-N 293.413 3.735 0 50 CHAA COc1ccc(O[C@H](C)C(=O)Nc2cc(C)ccc2C)cc1 119575 XLBXAIWDLCEZQW-CQSZACIVSA-N 299.370 3.718 0 50 CHAA O=C(c1ccc(F)cc1F)N1CCCc2ccccc21 157280 CQPFBZSKTOOYIB-UHFFFAOYSA-N 273.282 3.558 0 50 CHAA O=C(CSCc1ccccc1)Nc1ccc(F)cc1F 172855 XMBWIPBTMJROMZ-UHFFFAOYSA-N 293.338 3.837 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 358518 HIWMCEWRIRUKSI-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA COc1ccc(C)c(NC(=O)COc2c(C)cccc2C)c1 473593 KHKJHUBYYDOGPT-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA CCCCc1ccc(NC(=O)c2ccc(O)cc2)cc1 1871159 PWYAWMMPEUKLLB-UHFFFAOYSA-N 269.344 3.987 0 50 CHAA CCCOc1ccc(Cn2cnc3ccccc32)cc1 2197785 FZLZHCYTIDRDAU-UHFFFAOYSA-N 266.344 3.873 0 50 CHAA CCC(CC)NC(=O)c1csc2c1CCCC2 371843 KMLPFOFEQIPFTR-UHFFFAOYSA-N 251.395 3.545 0 50 CHAA CC[C@@H](C)c1ccc(OCCCNCCCOC)cc1 3002652 XCZXAJCVKXPHHC-OAHLLOKOSA-N 279.424 3.595 0 50 CHAA C[C@H]1CCCN(C2CCN(C3CCCCC3)CC2)C1 4703488 HDWPVODJKJVUIP-HNNXBMFYSA-N 264.457 3.515 0 50 CHAA Cc1cc(C)c(C(=O)c2ccccc2C(=O)O)c(C)c1 4776266 CTYJJXJURMYALZ-UHFFFAOYSA-N 268.312 3.541 0 50 CHAA OCC12c3ccccc3C(c3ccccc31)c1ccccc12 4826007 CQVGCHLOTZBAEO-UHFFFAOYSA-N 284.358 3.820 0 50 CHAA CC(C)CCOc1ccc(C(=O)NCc2ccco2)cc1 6730654 GKLWKZFNXIIDNQ-UHFFFAOYSA-N 287.359 3.635 0 50 CHAA C1CCCN(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)CC1 101683666 XCZBNZIWHQGJOM-BQFCYCMXSA-N 276.468 3.515 0 50 CHAA CCCc1nccn1-c1cccc(-c2nnc(C)s2)c1 65462643 YALRWIVAEJNPEF-UHFFFAOYSA-N 284.388 3.652 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@@H](C)c1ccccn1 65453649 SDPKZBDAMAWMGJ-CMPYXILNSA-N 256.349 3.771 0 50 CHAA O=C(c1ccccc1)c1cc(Cl)ccc1-n1ccnc1 34278101 GFEBYYXDXMODAG-UHFFFAOYSA-N 282.730 3.757 0 50 CHAA CCOC(=O)[C@H](CC)Oc1c(Cl)cccc1Cl 6596279 QXSKJRXYOROXCZ-JTQLQIEISA-N 277.147 3.714 0 50 CHAA CCc1nc(NCc2cccnc2)c2cc(C)sc2n1 41090667 ZLMRKZYULWTOBS-UHFFFAOYSA-N 284.388 3.569 0 50 CHAA Cc1nc(C2(NC[C@@H](C)Cc3ccccc3)CCCC2)no1 182060240 LGFRITQXSUWXSH-AWEZNQCLSA-N 299.418 3.616 0 50 CHAA C[C@@H]1CCN(C(=O)[C@@H]2CC=CCC2)[C@H](c2ccco2)C1 253547337 LSTXZVHFWGNWJC-KFWWJZLASA-N 273.376 3.936 0 50 CHAA CCCCNC(=O)c1cc(C[C@H](C)c2ccccc2)no1 299765164 JLBQVAFKBBWVHT-ZDUSSCGKSA-N 286.375 3.551 0 50 CHAA CC(=O)c1ccc(-c2ccccc2C(F)(F)F)nc1 390822251 GDLPEEHDNCSDJU-UHFFFAOYSA-N 265.234 3.970 0 50 CHAA Fc1ccccc1CCCN[C@H]1CCN(c2ccccc2)C1 684426681 QASMBCLWHKVXQF-KRWDZBQOSA-N 298.405 3.627 0 50 CHAA O=C(O)c1cc(F)cc(-c2cccc(Cl)c2)c1 65350324 IKIJGIQUYRAPGG-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro COC1(C(=O)N[C@@H]2CCCc3sccc32)CCCCC1 185942719 BSVDODDKPRWJFB-CYBMUJFWSA-N 293.432 3.591 0 50 CHAA CC[C@@](C)(NCC[C@H]1CCCCO1)c1nc(C)cs1 170076839 QQIAVNYMQSXZIM-UKRRQHHQSA-N 282.453 3.626 0 50 CHAA CC(C)c1ccc2c(c1)[C@@H](NC(=O)c1cccnc1)CC2 189226001 QDIXOVVMZCSOTR-KRWDZBQOSA-N 280.371 3.622 0 50 CHAA Cc1noc2ncnc(N[C@@H]3CCCc4cc(F)ccc43)c12 192517874 BIOPJLPDTVXQSF-CYBMUJFWSA-N 298.321 3.555 0 50 CHAA C[C@H](c1ccco1)N(C)Cc1ccc(C(=O)O)c(Cl)c1 652389342 PPVNXIVIMFXWQI-SNVBAGLBSA-N 293.750 3.824 0 50 CHAA O=C(c1cccnc1)N(Cc1ccccc1)c1ccccc1 1053596 JDHQQFZTCZXELU-UHFFFAOYSA-N 288.350 3.929 0 50 CHAA Fc1ccccc1N1CCN(C/C=C/c2ccccc2)CC1 215848 WCXGEYWLFOPIDP-RMKNXTFCSA-N 296.389 3.661 0 50 CHAA CC(C)(C)OC(=O)c1ccc(F)cc1Br 16159552 NCGLBILYMNWPMU-UHFFFAOYSA-N 275.117 3.544 0 50 CHAA in-vitro O=C(O)CCc1ccc(-c2ccccc2C(F)(F)F)o1 12954778 GUNVLEJSOWBDBS-UHFFFAOYSA-N 284.233 3.983 0 50 CHAA O=C(CCc1ccccc1F)Nc1cccc2cccnc12 16489059 FGKWUZUZIQTYEN-UHFFFAOYSA-N 294.329 3.945 0 50 CHAA CC(C)Cc1cn[nH]c1[C@H]1CCCN(Cc2ccoc2)C1 19744319 OXZUQRGFRUVTHX-HNNXBMFYSA-N 287.407 3.581 0 50 CHAA COc1nc2ccccc2cc1-c1ccc2c(c1)OCO2 1875244587 VJXMIYRXQQIBEP-UHFFFAOYSA-N 279.295 3.639 0 50 CHAA C[C@@H](NCc1cncc(Br)c1)c1ccccc1 163817677 YEUMDZFDFWWZDW-LLVKDONJSA-N 291.192 3.695 0 50 CHAA CC1(COC(=O)c2cnc(CC3CC3)s2)C[C@H]2C[C@@H]2C1 1875357392 FIWDYYQASNLTEX-VXGBXAGGSA-N 291.416 3.689 0 50 CHAA FC(F)(F)[C@@H]1CCC[C@H](c2nnc(-c3ccncc3)o2)C1 1322295356 ARYJSIIBLWSDHA-WDEREUQCSA-N 297.280 3.968 0 50 CHAA O=C(O)CCc1ccc(-c2ccc(Cl)cc2)o1 318832 FIXOHABRIXQDMY-UHFFFAOYSA-N 250.681 3.617 0 50 CHAA COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1OC 462858 TYKATCRWZJBINM-UHFFFAOYSA-N 296.322 3.786 0 50 CHAA S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CC1 542992 LSTHEJDKCHIQIL-UHFFFAOYSA-N 283.400 3.879 0 50 CHAA CCCCCn1c(CNC(=O)CCC)nc2ccccc21 2721284 KVJPTILESCRLPL-UHFFFAOYSA-N 287.407 3.643 0 50 CHAA COc1cccc(OCCOc2ccccc2Cl)c1 2985157 FKDSRTVBKPFBOC-UHFFFAOYSA-N 278.735 3.806 0 50 CHAA Oc1ccccc1-c1nc(/C=C/c2cccs2)no1 4813708 PPUDAOBFQKEVMG-BQYQJAHWSA-N 270.313 3.674 0 50 CHAA Cc1cc(C)cc(OCc2nnc(-c3ccccc3)o2)c1 4855874 BUSJNFANDHPYHR-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA Cc1cccc(CNC(=O)c2ccccc2Cl)c1 6207094 HEEZEQPOKKWKQF-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA CO[C@@H](Cc1ccccc1)c1noc(-c2c(C)coc2C)n1 453251822 MASIOGQVNOEFOU-AWEZNQCLSA-N 298.342 3.877 0 50 CHAA COc1c(C)cc(C)cc1CN1CCC(F)(F)CC1 216317499 QYEFEPMUBVYABH-UHFFFAOYSA-N 269.335 3.543 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)CC2CCCC2)c1 48438905 PZGYAIVTWWTIFS-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA CC1(C)CCC[C@H]1NC(=O)c1ccc2ncsc2c1 174934725 SULBNUJZMREBQM-CYBMUJFWSA-N 274.389 3.605 0 50 CHAA CP([C]1[CH][C]2[C]([CH]1)[C@H]1CC[C@H]2C1)c1ccccc1 257356540 IVPREYYKXDJNSM-TVJRNMROSA-N 253.305 3.957 0 50 CHAA O=C(O)/C=C/c1c(Cl)cc(Cl)cc1OC(F)F 263625063 WKANJZCFSSLBSI-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA CC(C)[C@@H](C(=O)Nc1cccc2[nH]ccc12)n1cccc1 575443343 NYXOAWUENUHNAC-INIZCTEOSA-N 281.359 3.805 0 50 CHAA CCCCCOCC(=O)Nc1c(C)[nH]c2ccccc12 585127102 QAEROGYVULOKSP-UHFFFAOYSA-N 274.364 3.622 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(Cc1cc(F)ccc1C)C2 1704313423 MXZFBSYLBMHHHZ-MSOLQXFVSA-N 291.410 3.915 0 50 CHAA c1ccc2cc(OCCN3CCCCC3)ccc2c1 4989871 LQYBHIRHEDYYDW-UHFFFAOYSA-N 255.361 3.705 0 50 CHAA C[C@@H](c1ccc(Cc2cccc(N(C)C)c2)cc1)N(C)C 1772817280 AWWUBSJAJIPERL-HNNXBMFYSA-N 282.431 3.966 0 50 CHAA CC(C)c1ccc(-c2cccc3c2NS(=O)(=O)C3)cc1 1875290379 YURZKHZRWNAGTL-UHFFFAOYSA-N 287.384 3.732 0 50 CHAA Oc1ncc(CSc2ccncc2)c2ccccc12 2325841203 IESNRAOSFVUAKK-UHFFFAOYSA-N 268.341 3.628 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1 347174 BDAXFJGQSUONGZ-CYBMUJFWSA-N 294.398 3.971 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)[C@H](C)c1ccccc1 476714 ZXGNEZFCKCQOLF-HZPDHXFCSA-N 281.399 3.928 0 50 CHAA COc1c(Cl)cc(C(=O)Nc2cccnc2)cc1Cl 556107 FJSKIWDDMKSFEO-UHFFFAOYSA-N 297.141 3.649 0 50 CHAA CC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1 1002373 BJGJQBVLSKEQMU-OAHLLOKOSA-N 299.370 3.585 0 50 CHAA CCOC(=O)c1[nH]c2cccc(Cl)c2c1Cl 2534067 HGXGFTALWFYSHR-UHFFFAOYSA-N 258.104 3.651 0 50 CHAA CO[C@H](C)c1cccc(-c2nc(C)c(C)c(C)n2)c1 2356169106 KWMYNQMNXZOFTE-CYBMUJFWSA-N 256.349 3.776 0 50 CHAA CCc1c(C)nc2ccc(C)cc2c1SCC(=O)O 4805454 FFWMDPRVCBKRCV-UHFFFAOYSA-N 275.373 3.591 0 50 CHAA Cc1cccc(OCCCn2nnc3ccccc32)c1C 4840743 GXEDXHMZMBOFMH-UHFFFAOYSA-N 281.359 3.517 0 50 CHAA Cc1ccc(CC(=O)NCc2cccc(Cl)c2)cc1 6742660 BSLJPNWNRLMGNR-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA C[C@H](Nc1ccc2c(c1)OC(F)(F)O2)c1ccncc1F 225410678 LQHWAPAHXAZHQI-QMMMGPOBSA-N 296.248 3.715 0 50 CHAA COc1ccc(-c2ccc3c(c2)CN(C)C(=O)N3)c(C)c1 67674195 NLUGASRFHAGNFM-UHFFFAOYSA-N 282.343 3.648 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2cccs2)c1C 26031487 KPDBCKKJYBHAEL-UHFFFAOYSA-N 288.372 3.657 0 50 CHAA Cc1cccc2cc(C(=O)NC3CCCC3)c(Cl)nc12 253419481 VXWHCAINASGRFD-UHFFFAOYSA-N 288.778 3.869 0 50 CHAA Cc1ccc([C@@H](C)CCN(C)Cc2csc(C)n2)o1 215067342 OALXCTMFFHGALP-NSHDSACASA-N 278.421 3.979 0 50 CHAA CCc1nc(C)c(C(=O)N(C)[C@H]2CCCc3ccccc32)o1 82139226 MIUUMBIVEPEXLL-HNNXBMFYSA-N 298.386 3.695 0 50 CHAA CC[C@@H](c1cccc(OC)c1)N(C)Cc1ccc(F)cn1 289514932 VGQACQGGRSNHKB-KRWDZBQOSA-N 288.366 3.812 0 50 CHAA Cc1nc(CN[C@@H](c2ccc(Cl)cc2)C2CCC2)no1 182573871 SSZQGVGOFLRURH-OAHLLOKOSA-N 291.782 3.662 0 50 CHAA Fc1ccccc1C1(CNc2ncccn2)CCCC1 534676922 GRUCLYYIEYCQJC-UHFFFAOYSA-N 271.339 3.540 0 50 CHAA COc1cccc2c(C)cc(NCc3ccccn3)nc12 824804994 PMJSAKCLAJRUMG-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA CC(C)CCOc1ccc(-c2nc(CCO)cs2)cc1 629697121 UMMMXOMFUPEFMA-UHFFFAOYSA-N 291.416 3.770 0 50 CHAA CCCC[C@H](C)N(C)C(=O)Cc1ccsc1C 565278601 VOGLRQSIEUPCCW-NSHDSACASA-N 253.411 3.636 0 50 CHAA CC(C)c1ccc(C(=O)N2CCc3nc(F)ccc32)cc1 585122484 OLFKNPJZQYRWLU-UHFFFAOYSA-N 284.334 3.547 0 50 CHAA CCC[C@H](CC1CCCC1)C(=O)NCc1cscn1 113040274 PNIAHNLVBBRHJX-CYBMUJFWSA-N 280.437 3.756 0 50 CHAA CCCCSC[C@H](COC(C)=O)SCCCC 5707921 ZCSMNVSLEXSCDQ-ZDUSSCGKSA-N 278.483 3.985 0 50 CHAA COc1ccccc1-c1n[nH]c(SCc2ccccc2)n1 5911680 MOHAAJWDZWJRHY-UHFFFAOYSA-N 297.383 3.773 0 50 CHAA endogenous,in-man CCc1c(C(=O)Nc2ccc(Cl)cn2)csc1C 13746872 ZDONKKGSFKWPGQ-UHFFFAOYSA-N 280.780 3.920 0 50 CHAA CCC12C[C@@H]3C[C@H](C1)CC(NC(=O)SC)(C3)C2 16513755 WVERFUKPYQQLFR-WHCAJBEMSA-N 253.411 3.808 0 50 CHAA Oc1cc(C(F)(F)F)nc2ccc(OC(F)(F)F)cc12 15923739 FOSLEIYRFCRULX-UHFFFAOYSA-N 297.154 3.858 0 50 CHAA in-vitro NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 302405 QYQZEVKHEAKKSM-UHFFFAOYSA-N 282.730 3.654 0 50 CHAA COc1cccc(-c2cc(C(=O)O)c3cccc(C)c3n2)c1 2506011 FTBPGONXYWLYIQ-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA in-vitro FC(F)(F)CNc1nc(C(F)(F)F)nc2ccccc12 858363810 NHZJJPOKLYLKBJ-UHFFFAOYSA-N 295.186 3.623 0 50 CHAA COc1ccc(C[C@H](C)NCc2cccc(F)c2)cc1 19608793 VSSNXANCALBEDA-ZDUSSCGKSA-N 273.351 3.555 0 50 CHAA FC(F)(F)c1ccc(-c2nnc3n2CCCCC3)cc1 2100545499 SJYVYHIETPEXAC-UHFFFAOYSA-N 281.281 3.690 0 50 CHAA Clc1cnccc1Oc1cccc2c1OCCC2 2325854862 YVRGTWDOGTVUNR-UHFFFAOYSA-N 261.708 3.852 0 50 CHAA Cc1ccc2nsnc2c1-c1ccc2n[nH]cc2c1 2325855299 RIBJRLAYRUQWEG-UHFFFAOYSA-N 266.329 3.543 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1cccs1 29350 UHXWIAPTKGFVPY-UHFFFAOYSA-N 267.737 3.662 0 50 CHAA CC(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 30077 MCGKJYCABJAIKR-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Brc1ncc2ccccc2c1Br 331137 QEYCAHPFXWCHRT-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA CSc1ccc(NC(=O)N2CCC(C)CC2)cc1 399708 XBWLHLOPUIEXQS-UHFFFAOYSA-N 264.394 3.672 0 50 CHAA Clc1ccc(Nc2nc(-c3cccnc3)cs2)nc1 612786 HSDIUOJPWRGPQD-UHFFFAOYSA-N 288.763 3.997 0 50 CHAA Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3)on2)c1 614604 TUQHYPWNPZBPFM-UHFFFAOYSA-N 294.310 3.608 0 50 CHAA Cc1cc(OC(F)(F)F)ccc1Br 2382230 ZKABPUGKDKWJIP-UHFFFAOYSA-N 255.033 3.656 0 50 CHAA C/C(=C/c1ccccc1)C(=O)N1C[C@@H](C)C[C@@H](C)C1 4949362 GUWFBLMVCZZGAU-BJVVOBRJSA-N 257.377 3.594 0 50 CHAA CCc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1 6700171 IXUKUAZKFJPIDN-UHFFFAOYSA-N 269.348 3.905 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1 6741486 FCMWKNJBTJRWNS-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)NC2CCCCCC2)C1 225434681 GIQUYTLZSGUQLU-IIAWOOMASA-N 281.440 3.809 0 50 CHAA COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1C 9140052 CXJDYPFYAIOXRD-UHFFFAOYSA-N 277.270 3.534 0 50 CHAA O=Cc1cc(Cl)c(Br)c(Cl)c1 67802817 RTAOUCJQYRVMJD-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA CN1CCC(c2nccn2CCC2=CCCCC2)CC1 67966145 XEQQTLJYICIGOZ-UHFFFAOYSA-N 273.424 3.583 0 50 CHAA COc1ccc(NC(=O)c2ccc(Cl)s2)c(OC)c1 2760952 ZDRQZRURABKCDD-UHFFFAOYSA-N 297.763 3.671 0 50 CHAA Cc1cccc(C)c1OCc1nc2cc(F)ccc2[nH]1 33004130 HZNKFVIURBUKFF-UHFFFAOYSA-N 270.307 3.898 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@H](C)Cc1ccccc1F 32582165 IJKDOEINWGCDQK-UONOGXRCSA-N 281.415 3.676 0 50 CHAA Cc1cc(OC(=O)c2ccccc2O)ccc1Cl 71772781 CDBOTLBWQJJKQJ-UHFFFAOYSA-N 262.692 3.573 0 50 CHAA COC[C@H]1CCCCN1Cc1ccc(C)c2ncccc12 215304045 ZASZNJHLLQPCPH-MRXNPFEDSA-N 284.403 3.544 0 50 CHAA Cc1ncc(C)c(-c2ccccc2OCC(C)C)n1 426479141 UVDMSQQLIHMGHF-UHFFFAOYSA-N 256.349 3.795 0 50 CHAA CCCNC(=O)c1ccc(-c2cscc2C)s1 426531519 BEUNFIUZUSJOGS-UHFFFAOYSA-N 265.403 3.925 0 50 CHAA CC(C)c1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1 229120412 UPGXEIVQFSTFLM-VHSXEESVSA-N 291.317 3.528 0 50 CHAA CC(C)(CNc1cccc2c1OCC[C@H]2O)c1ccccc1 184068852 CDRXGWYMVXDXME-QGZVFWFLSA-N 297.398 3.892 0 50 CHAA COc1ccc([C@H](C)Nc2cc(C(C)C)ncn2)cc1F 520309265 OMVHIYJCLOTFIU-NSHDSACASA-N 289.354 3.921 0 50 CHAA Cc1noc(C)c1-c1csc(N2CCC[C@@H](C)C2)n1 170599415 AXYMKWKYEYQHQZ-SECBINFHSA-N 277.393 3.651 0 50 CHAA COc1c(C)cc(-c2ccc3c(c2)CN(C)C3=O)cc1C 1241016473 INNIZAOHUWJADL-UHFFFAOYSA-N 281.355 3.565 0 50 CHAA Fc1cc(NCC(c2ccccc2)c2ccccc2)ncn1 1649196853 RYELDYPXLRFCFF-UHFFFAOYSA-N 293.345 3.860 0 50 CHAA Cc1nc(NCc2cccnc2)c2oc3ccccc3c2n1 5155958 JBJHBLDKQBLUMH-UHFFFAOYSA-N 290.326 3.692 0 50 CHAA C1=CC[C@H](CNCc2coc(-c3ccccc3)n2)CC1 155676333 GFEMZSBITWEJDS-AWEZNQCLSA-N 268.360 3.788 0 50 CHAA Cc1cccc(-n2nc(C)nc2[C@H]2CC[C@@H]3CCC[C@@H]32)n1 1857672431 CPFJNVUWHVHPLF-KKUMJFAQSA-N 282.391 3.573 0 50 CHAA CC(C)C(=O)N1CCC[C@@]1(c1ccccc1)C(F)(F)F 162211285 VWAHNAOVAGVRDX-CQSZACIVSA-N 285.309 3.723 0 50 CHAA Clc1cc(Br)cc(Br)c1 388186 FNKCOUREFBNNHG-UHFFFAOYSA-N 270.351 3.865 0 50 CHAA Cc1cc(C)c(Cn2c(CO)nc3ccccc32)c(C)c1 572582 JNOUODXFNQRSGU-UHFFFAOYSA-N 280.371 3.502 0 50 CHAA CC[C@H]1CCCCN1C(=O)CSCc1ccc(F)cc1 6703821 RJNQUPPCDBGEIR-HNNXBMFYSA-N 295.423 3.850 0 50 CHAA CCC[C@@H](C)NC(=O)c1ccc(CN2CCCCC2)cc1 10363771 KMSROQSCVAVPLF-OAHLLOKOSA-N 288.435 3.591 0 50 CHAA CCCc1cc(C(=O)N(C)[C@H](C)c2ccncc2)cs1 67856005 GGLQDTWAWQBWLN-GFCCVEGCSA-N 288.416 3.929 0 50 CHAA CCc1noc(-c2cccc(NC(=O)c3cccs3)c2)n1 33012807 YPFLTHIICOVSTO-UHFFFAOYSA-N 299.355 3.613 0 50 CHAA Cc1cccc([C@H](C)SCCc2cnccn2)c1 601050612 IVTCCVBLUZEKKR-ZDUSSCGKSA-N 258.390 3.822 0 50 CHAA COC(=O)[C@H](SCCC(F)(F)F)c1ccsc1 241338608 MCJDYXPBMUYFGL-MRVPVSSYSA-N 284.324 3.648 0 50 CHAA CC[C@@H](C)c1ccc(-c2ccc(-n3ccnc3)nn2)cc1 426429098 TUJZTQJVLFTQRH-CYBMUJFWSA-N 278.359 3.843 0 50 CHAA C[C@H](O)c1cccc(-c2ccc(F)c(C(F)(F)F)c2)n1 426635286 HTTAQRYJITXACT-QMMMGPOBSA-N 285.240 3.960 0 50 CHAA O=C(NC1CCCCCC1)NC1CCCCCC1 44123745 BPKXQDFNAYPJHF-UHFFFAOYSA-N 252.402 3.731 0 50 CHAA CSC[C@@H]1CCCN(C(=O)Nc2cc(C)cc(F)c2)C1 97744833 BHJFLLSOYDFYRB-GFCCVEGCSA-N 296.411 3.741 0 50 CHAA COc1ccc(CN2Cc3ccccc3N3CCC[C@@H]23)cc1 263586108 QGJFICFQBGWRIL-IBGZPJMESA-N 294.398 3.637 0 50 CHAA biogenic CCCC[C@H](NCc1ccc(OC)nc1)c1cccnc1 952975458 IWUUWBGTTIUKRY-INIZCTEOSA-N 285.391 3.506 0 50 CHAA CC[C@H]1CCCC[C@@H]1NC(=O)N(C)CC1CCCC1 170599935 UAPRKBALIAJFSB-GJZGRUSLSA-N 266.429 3.787 0 50 CHAA COc1ccc(C)nc1-c1cc(OC(F)(F)F)ccc1O 1244457279 YGMQLLZLAYKDQU-UHFFFAOYSA-N 299.248 3.670 0 50 CHAA CC[C@@H]1CCC[C@H](CNc2ccc(C(=O)NC)cc2)C1 225511795 XRNHNXSTUVYKRM-KGLIPLIRSA-N 274.408 3.675 0 50 CHAA C[C@@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1 474039 STUCBNRKSRALGB-OFFHKIPUSA-N 263.768 3.754 0 50 CHAA Cc1cnccc1NC(=O)c1cc(Cl)c(N)c(Cl)c1 119170481 QLXUPYMUHHQKJJ-UHFFFAOYSA-N 296.157 3.531 0 50 CHAA COc1ccc(/C=C(\C)C(=O)Nc2ccccc2)cc1 5612445 BELRQOCJHFJNJM-OUKQBFOZSA-N 267.328 3.737 0 50 CHAA CCCCc1nnc2sc(-c3ccccc3C)nn12 11277845 ZQXKHEYHRBQHHG-UHFFFAOYSA-N 272.377 3.504 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)c2cc(C)on2)cc1 12687183 YLEGFZOHRQBYQJ-SNVBAGLBSA-N 258.321 3.749 0 50 CHAA O=C(Nc1ccccn1)c1cc(Cl)cc(Cl)c1 13331292 AGJSJYRQPDWJLO-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(Nc1nnc(/C=C/c2ccccc2)s1)c1ccco1 17249356 VHKZQKMURKDWFP-CMDGGOBGSA-N 297.339 3.554 0 50 CHAA Cc1ccccc1CC(=O)Nc1cccc2ncccc12 18823695 YLHBLOQLBRDPKQ-UHFFFAOYSA-N 276.339 3.724 0 50 CHAA c1ccc(CCN2[C@H]3CC[C@H]2c2ccccc23)nc1 265758640 GSKPNXBIVWENHK-IRXDYDNUSA-N 250.345 3.516 0 50 CHAA CCc1c(C)nc2c(Cl)cccc2c1SCC(=O)O 366775 MIZPIJHPZZDKTD-UHFFFAOYSA-N 295.791 3.936 0 50 CHAA CCC[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 449718 ARDYECYBETXQFD-MRVPVSSYSA-N 260.164 3.912 0 50 CHAA in-vitro Cc1ccc(CC(=O)NCc2ccccc2Cl)cc1 471805 BSQURZCUOVUTHH-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA CCc1ccccc1NC(=O)c1cccc(OC)c1OC 496533 MBKCQLUQIQEDGU-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA CC[C@@H](C(=O)Nc1ccccc1C(=O)O)c1ccccc1 621171 AVWXAXAJRWROND-CYBMUJFWSA-N 283.327 3.517 0 50 CHAA Cc1sc(N)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2584878 VRUBXDSBLQGDJU-UHFFFAOYSA-N 288.416 3.702 0 50 CHAA Cc1cc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)ccc1Cl 3366047 PVJNYVBOFTZEBW-STQMWFEESA-N 295.810 3.817 0 50 CHAA Cc1c(O)ccc(-c2n[nH]cc2Oc2ccccc2)c1O 4567539 ASXNGCHMCQVMQH-UHFFFAOYSA-N 282.299 3.589 0 50 CHAA Cc1cc(C)nc(NC(=O)Nc2ccc(C)cc2C)c1 6715755 FWNXBGOZBDEXMI-UHFFFAOYSA-N 269.348 3.959 0 50 CHAA CCc1ccc(N(CC(C)C)C(=O)c2ccnc(O)c2)cc1 280197737 JQZNLBPJLIDQJF-UHFFFAOYSA-N 298.386 3.652 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Cn2nc(C)c(C)c2C)c(C)c1 8714418 ZEJQETOWJUXKNF-ZDUSSCGKSA-N 299.418 3.700 0 50 CHAA Clc1cc(Oc2ncccn2)ccc1Br 307255134 AHXGMXCIPLCEDM-UHFFFAOYSA-N 285.528 3.685 0 50 CHAA Nc1cc(Cl)cc(C(=O)c2ccccc2)c1Cl 22205771 CBVMPGJUVNXMKS-UHFFFAOYSA-N 266.127 3.807 0 50 CHAA O=C(Nc1cccc2cnccc12)[C@H]1C[C@H]1c1ccccc1 144981709 AGKLSGSLLXBNIS-IRXDYDNUSA-N 288.350 3.977 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccccc2C)cc1OC 116068 MVSXZLFLVWQYJN-PKNBQFBNSA-N 297.354 3.664 0 50 CHAA biogenic COc1ccc2ccc(OC)c(Br)c2c1 71778959 SJWOLBKUHCXXNM-UHFFFAOYSA-N 267.122 3.620 0 50 CHAA Fc1ccc(F)c(-c2cc(Cl)nnc2Cl)c1 127352041 KDGBLEYBQWCGIH-UHFFFAOYSA-N 261.058 3.729 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1CCNc1cccnc1 72439522 CMECNZOUANYXJD-HNNXBMFYSA-N 292.386 3.542 0 50 CHAA Cc1ccc(-n2ccnc2-c2ccoc2)c2cccnc12 82121673 NJBRPKYKRPRVJZ-UHFFFAOYSA-N 275.311 3.989 0 50 CHAA O=C1C2(CCCCC2)[C@H](N2CCCC2)[C@@]12CC=CCC2 43215040 XPHRGMDHYLOARH-WBVHZDCISA-N 273.420 3.711 0 50 CHAA Clc1cccc(Cc2cnc([C@@H]3CCCCN3)o2)c1 96032184 LJSQCUJIFSBJLP-AWEZNQCLSA-N 276.767 3.733 0 50 CHAA CCCOc1cccc(C(=O)N2CCC[C@@H](C(C)C)C2)c1 622542166 SVWVGBSINXGVNT-MRXNPFEDSA-N 289.419 3.984 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1ccc(OC)c(Cl)c1 822699278 NQPQMPDWAMSNSA-LLVKDONJSA-N 280.755 3.531 0 50 CHAA Cc1cccc(-n2nc(C)nc2[C@@H]2C[C@H]2c2ccccc2)n1 670460948 ISVUNCPCLFLWOC-JKSUJKDBSA-N 290.370 3.550 0 50 CHAA C=CC(=O)Nc1ccc(Oc2cccc(F)c2)cc1 1335323073 CBBHJWLXUMYYLI-UHFFFAOYSA-N 257.264 3.743 0 50 CHAA C=CC(=O)N1CC2(CCCCC2)[C@H]1c1ccccc1 1356521180 SEZGYOWGSTYWTI-MRXNPFEDSA-N 255.361 3.706 0 50 CHAA C[C@@H]1CC[C@H](CNC2(c3ccc(F)cc3F)CCCC2)O1 170608591 PVOVHZVENKVSNS-TZMCWYRMSA-N 295.373 3.891 0 50 CHAA CCCCN(Cc1cc(O)nc(C)n1)C1CCCCCC1 1529093829 ADAGRPGHTGWQAV-UHFFFAOYSA-N 291.439 3.816 0 50 CHAA CCc1cnc(C)nc1NC1(c2cc(F)cc(F)c2)CC1 1704325829 SXWSTNAJQOBEFH-UHFFFAOYSA-N 289.329 3.727 0 50 CHAA CCCCc1nc(CN2C[C@H]3C[C@@]3(CC)C2)c(Cl)[nH]1 1772811139 SNRQRTAANPBUNR-ABAIWWIYSA-N 281.831 3.638 0 50 CHAA COc1ccc2ccccc2c1Cn1nnc2ccccc21 5361488 FVWZFGGYHRVVEO-UHFFFAOYSA-N 289.338 3.641 0 50 CHAA CC[C@H]1CCc2nc3sc(C(C)=O)c(N)c3cc2C1 16527388 FLKYKFJOLJUNRG-VIFPVBQESA-N 274.389 3.596 0 50 CHAA COc1cccc(C=O)c1OCc1ccccc1Cl 151834 LMTABTLVHQVPKW-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro Clc1cccc2cc(OC[C@H]3C[N@]3C3CCC3)cnc12 1875380432 OVWSCVWEYVTWCR-BFUOFWGJSA-N 288.778 3.504 0 50 CHAA C[C@H]1Cc2cc([C@H](N)CCc3ccccc3)ccc2O1 22078700 VUEKMEXVKPGTAQ-SUMWQHHRSA-N 267.372 3.643 0 50 CHAA CCOC(=O)CSc1nc2cc(Cl)ccc2s1 84294 PHGHIJNYHXSJMI-UHFFFAOYSA-N 287.793 3.605 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc(C)c2)cc1 361974 HIUXMDHGCNIIOY-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA C1CSC(CC2SCCCS2)SC1 392961 DCJKPLNHQJEQOL-UHFFFAOYSA-N 252.495 3.769 0 50 CHAA in-vitro CC(C)(C)c1csc(NC(=O)Cc2cccs2)n1 413629 LKEGVYYQNNMMEA-UHFFFAOYSA-N 280.418 3.683 0 50 CHAA Cc1ccn(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1 586826 CAILQDWMFWLGGS-VIFPVBQESA-N 299.157 3.606 0 50 CHAA Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1 1054446 POCZFCNKSNMGGC-UHFFFAOYSA-N 278.402 3.644 0 50 CHAA CC(C)OCCCNC(=S)Nc1ccc(C(C)C)cc1 2223579 LPFXWNZQLPSLOO-UHFFFAOYSA-N 294.464 3.912 0 50 CHAA CCCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 2868268 NQHRLNOBXNMERE-AWEZNQCLSA-N 299.370 3.881 0 50 CHAA CC(C)CCC[C@H](C)NC(=O)Cc1ccc(F)cc1 2989044 IOXYJRLBQHEGPH-ZDUSSCGKSA-N 265.372 3.699 0 50 CHAA Cn1c(Cc2ccc(Cl)cc2)nc2ccccc21 4385574 HUCHJGMSLUAIJP-UHFFFAOYSA-N 256.736 3.818 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCC(C)CC2)ccc1Cl 4842743 CWXCNCGWDQUNDK-ZDUSSCGKSA-N 295.810 3.674 0 50 CHAA CCn1c(-c2csc3c2CC[C@H](C)C3)n[nH]c1=S 6711026 UYBKIDBXIWDHQS-QMMMGPOBSA-N 279.434 3.814 0 50 CHAA CC(=O)c1ccc(NC(=O)c2ccc(C)s2)cc1 7608468 NSCWQTCBOKFVNE-UHFFFAOYSA-N 259.330 3.511 0 50 CHAA Cc1ncccc1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1C 342280662 FWJRZNNUHONOHX-YOEHRIQHSA-N 294.398 3.798 0 50 CHAA N#Cc1cccc(-c2nc(Cl)nc3ccccc23)c1 116812585 GMHVFTZAFNNIMN-UHFFFAOYSA-N 265.703 3.822 0 50 CHAA CCCOc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1 101016740 BFOHBMBFZCWHKD-MRXNPFEDSA-N 281.355 3.754 0 50 CHAA C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)N[C@H]2CC[C@H](C)CC2)C1 252515371 JBDXAQWWLGXLLM-OXGONZEZSA-N 281.440 3.665 0 50 CHAA CCCCCC(=O)c1c(O)cc(OC)c(Cl)c1O 2563944 JWBMZIJMSBFBIY-UHFFFAOYSA-N 272.728 3.523 0 50 CHAA biogenic O=C(c1ccc(F)cc1)N1CCC[C@H]1c1ccccc1F 36620787 GOFJDYDNVMXTLL-INIZCTEOSA-N 287.309 3.942 0 50 CHAA CC(C)=CC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 71750736 LFMCRHYDHOENLN-UHFFFAOYSA-N 282.387 3.629 0 50 CHAA CCc1ncsc1NC(=O)C1(c2cccc(F)c2)CC1 157369997 USXVCZOOTDHBSG-UHFFFAOYSA-N 290.363 3.515 0 50 CHAA COC(=O)Cc1cccc(-c2ccc(SC)cc2)c1 97757284 SXQHEOYPHMRKOK-UHFFFAOYSA-N 272.369 3.791 0 50 CHAA CC1(C)[C@H]2CC=C(CCNC(=O)CCc3ccncc3)[C@@H]1C2 299765476 HHSBZQBCICHVOP-IRXDYDNUSA-N 298.430 3.513 0 50 CHAA CO[C@H](C(=O)Nc1cccc(C(F)F)c1)c1ccccc1 195421828 BLNGXNONGHQULL-AWEZNQCLSA-N 291.297 3.950 0 50 CHAA CC(C)(C)c1ncc(C=Cc2ncc(C(=O)O)s2)s1 1857530745 WHKOUXNPVLLZQB-UHFFFAOYSA-N 294.401 3.766 0 50 CHAA O=C(O)/C(=C\c1ccccc1)c1ccc(Cl)cc1 3887047 VPXGAYMGNMHRTI-UVTDQMKNSA-N 258.704 3.965 0 50 CHAA in-vitro CCCCc1ccc(C(=O)Nc2ccncc2)cc1 16604792 KGKHSTAKHWJKMQ-UHFFFAOYSA-N 254.333 3.677 0 50 CHAA C[C@@H]1CCC[C@H](N2CCN(Cc3cccc(F)c3)CC2)C1 19789520 WEUUGBGZAAIOQR-QAPCUYQASA-N 290.426 3.522 0 50 CHAA C[C@@H](NCCCC1(O)CCC1)c1coc2ccccc12 863982558 SZWOYUMGJUSNAF-CYBMUJFWSA-N 273.376 3.779 0 50 CHAA Cc1nc(N[C@H](C)c2ccc(F)cn2)c2ccsc2n1 1875354595 KFVXASYNJIYLRM-MRVPVSSYSA-N 288.351 3.707 0 50 CHAA O=C(CC1CC1)c1cccc(-c2cncc(F)c2)c1 2325776910 NFIFIFRRGMQPOL-UHFFFAOYSA-N 255.292 3.871 0 50 CHAA OCCCCN[C@H]1CCC[C@H]1c1ccc2ccccc2c1 2325840504 CQUQQLJZDSVPMV-OALUTQOASA-N 283.415 3.838 0 50 CHAA CCCC(=O)c1c(Nc2ccccc2)cc(C)oc1=O 206980 VWWNUEAFVBJJNR-UHFFFAOYSA-N 271.316 3.675 0 50 CHAA COc1ccc(NC(=O)N[C@H](C)CCc2ccccc2)cc1 406465 QVQYHFUJUBQLKY-CQSZACIVSA-N 298.386 3.838 0 50 CHAA Cc1c(OC(=O)c2ccco2)ccc2c1CCCC2 620642 SYQSXFWSJGGFOH-UHFFFAOYSA-N 256.301 3.686 0 50 CHAA COc1ccccc1C[C@H](C)N(C)CCc1ccccc1 757745 HNFJBPDQKAZBMI-INIZCTEOSA-N 283.415 3.801 0 50 CHAA CCCC[C@H](CC)CNC(=O)[C@@H](C)Oc1ccccc1 2989080 SAZYCQHKLUDYGT-CABCVRRESA-N 277.408 3.787 0 50 CHAA c1ccc(CN2CCC(N3CCCCCC3)CC2)cc1 3683502 FMAGYMJFOPXIGI-UHFFFAOYSA-N 272.436 3.527 0 50 CHAA COc1cccc(Nc2ncc(C(=O)O)c3ccccc23)c1 4034403 JISALRNAGIYGKP-UHFFFAOYSA-N 294.310 3.685 0 50 CHAA CC1CCN(C2CCN(C3CCCCC3)CC2)CC1 4745818 LIVDPNYSDMDMOH-UHFFFAOYSA-N 264.457 3.515 0 50 CHAA O=C(OC1(Cc2ccc(F)cc2)CC1)[C@@H]1CC=CCC1 225608179 UWTWUTQKJIJILF-CQSZACIVSA-N 274.335 3.800 0 50 CHAA Cc1cccc(NC(=O)Nc2cccc(C)c2C)n1 9969123 AYKOZYOCMIYIRF-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA Cc1cccc(N[C@H](C)C(=O)Nc2nc(C)c(C)s2)c1 20402660 FPYRWOHIDIFZBK-LLVKDONJSA-N 289.404 3.507 0 50 CHAA Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1 72133696 AMQIGKNWDSNJBW-UHFFFAOYSA-N 278.359 3.761 0 50 CHAA C[C@@H]1C[C@H](C(=O)N2CC(CC(F)F)C2)CC(C)(C)C1 335499334 FUIFGWDEPVCPKP-PWSUYJOCSA-N 273.367 3.562 0 50 CHAA CC[C@@H](O)Cc1cc(C)c2ccc(SC)cc2n1 91746851 YKHOMYJFBAAHSZ-GFCCVEGCSA-N 261.390 3.579 0 50 CHAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 239338893 LJSHBNLHKBRLSU-VMGRFDJRSA-N 291.350 3.541 0 50 CHAA CCC[C@]12CC[C@H]3c4ccc(O)cc4CCN3[C@H]1CCC2=O 261361526 KKAVQDMECOIUDA-LNLFQRSKSA-N 299.414 3.603 0 50 CHAA CCN(CC)Cc1ccc(C(=O)Nc2ccsc2)cc1 170631619 KIEKXJKDJAZLDS-UHFFFAOYSA-N 288.416 3.842 0 50 CHAA O=C(Nc1ccccc1SC(F)(F)F)c1cccnc1 65749 HPKRVCSXDXQJLP-UHFFFAOYSA-N 298.289 3.946 0 50 CHAA c1ccc2c(OCCNC3CCCC3)cccc2c1 2839778 DPCRBPJMUCVGJS-UHFFFAOYSA-N 255.361 3.751 0 50 CHAA CC(C)(C)CC(C)(C)NC(=O)c1ccc2nccnc2c1 12381439 ZPDOANAZJLTQQA-UHFFFAOYSA-N 285.391 3.574 0 50 CHAA CC(=O)c1ccc(NC(=S)N2[C@@H](C)CCC[C@H]2C)cc1 17966871 HFHNNWOAIVDJRA-TXEJJXNPSA-N 290.432 3.849 0 50 CHAA Fc1ccccc1CC1CCN(Cc2cccnc2)CC1 19782491 SMNFZIXZTPJFCJ-UHFFFAOYSA-N 284.378 3.675 0 50 CHAA Cc1ccc(C(=O)CNc2ccc(C)cc2C)cc1 287439 SWRGZBCPMNKQHI-UHFFFAOYSA-N 253.345 3.907 0 50 CHAA Nc1nc2c(C(F)(F)F)cc(Cl)cc2s1 22121870 DHURNZDLDZXODT-UHFFFAOYSA-N 252.648 3.551 0 50 CHAA in-vitro COc1cc(F)cc(NC(=O)Nc2ccc(Cl)nc2)c1 162448630 XOFNEUQISARYSE-UHFFFAOYSA-N 295.701 3.527 0 50 CHAA FC(F)(F)c1ccc(C2=N[C@@H](c3ccccc3)CO2)nc1 1775937632 YZOJKEJLMYATFV-CYBMUJFWSA-N 292.260 3.619 0 50 CHAA O=C1CCCOc2ccc(-c3ccnc4[nH]ccc34)cc21 2325861055 DGHQYZZFCZVVQI-UHFFFAOYSA-N 278.311 3.585 0 50 CHAA c1ccc(CCNc2ncnc3sc4c(c23)CCC4)cc1 38250 RWRHATUXEXKLFP-UHFFFAOYSA-N 295.411 3.835 0 50 CHAA COc1ccc(Nc2nc(-c3cccnc3)cs2)cc1 88537 ZOLGQOQHZDHNGJ-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1 380127 RYOXGENASFHQRV-UHFFFAOYSA-N 286.762 3.930 0 50 CHAA CCN(CC)CCOCCOc1cccc2ccccc12 2896421 WIVTYHTWPKOIAI-UHFFFAOYSA-N 287.403 3.577 0 50 CHAA Clc1ccc(OCCCN2CCCC2)c(Cl)c1 2902686 MTZAVHMITRHSPO-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA CC(=O)O[C@@]1(c2ccccc2)C[C@@H](C)CN(C(C)(C)C)C1 4030683 CBBJQWWDAAESRN-KDOFPFPSSA-N 289.419 3.585 0 50 CHAA COc1c(C)cc(C(=O)c2ccc(F)c(F)c2)cc1C 4255048 NTEYQUCAZAUNNI-UHFFFAOYSA-N 276.282 3.821 0 50 CHAA C[C@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 4988892 FLYWGQHPSUSCJU-NSHDSACASA-N 291.778 3.678 0 50 CHAA O=C(CSc1ccccc1)N1CCCCCCC1 6742623 XDJAEWCXTPIECH-UHFFFAOYSA-N 263.406 3.571 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)N(C)c1ccccc1 10285015 NHDLAPKMYYHCHA-CYBMUJFWSA-N 271.385 3.830 0 50 CHAA C[C@@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100557897 IKDCVTBVOYCVLT-BLLLJJGKSA-N 297.329 3.509 0 50 CHAA CC(=O)O[C@]12Cc3ccccc3[C@@H]3[C@@H](c4ccccc41)[C@@H]32 101043444 PCAWJPSEUIOFNG-NCXUSEDFSA-N 276.335 3.512 0 50 CHAA Cc1ccc(C(=O)C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)cc1 230179812 KCLHBVXAHJATLE-BHYGNILZSA-N 299.414 3.605 0 50 CHAA CC[C@H](SCC(=O)Nc1ccncc1)c1ccccc1 156382372 BLRZSJGASNUHPZ-HNNXBMFYSA-N 286.400 3.905 0 50 CHAA CC(C)(C)OC(=O)N1CCC(Sc2ccccn2)CC1 40442679 ZEFLQMDMWUADPQ-UHFFFAOYSA-N 294.420 3.573 0 50 CHAA Cc1ccc(Cl)cc1C(=O)NCC1(C)CCCC1 622362361 SFFQEMUXDDRARS-UHFFFAOYSA-N 265.784 3.959 0 50 CHAA CCN(Cc1ccc(SC)cc1)Cc1cncn1CC 252488513 ITWNNFHOIKBCML-UHFFFAOYSA-N 289.448 3.647 0 50 CHAA CC(C)[C@@H]1C=CCN1C(=O)NCc1ccc(F)cc1Cl 534675372 UJWLSALSJFLXOL-AWEZNQCLSA-N 296.773 3.585 0 50 CHAA C=CC(=O)Nc1cc(C)ccc1SCC(F)(F)F 1335317141 UUPGWIJFBAGGPQ-UHFFFAOYSA-N 275.295 3.774 0 50 CHAA CC1CCC([C@@H](N)C2(O)CCCCCCC2)CC1 958528517 PLXDMCULDUSWFA-YMAMQOFZSA-N 253.430 3.615 0 50 CHAA CC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccc(Cl)o1 170619423 FOUMBLVMWVEZQM-NSHDSACASA-N 294.763 3.692 0 50 CHAA Cc1cc(Br)cc(NCC2CCOCC2)c1 186014619 OUKLELKLCNDEFG-UHFFFAOYSA-N 284.197 3.596 0 50 CHAA CC(C)c1ccoc1-c1noc([C@@]2(C)C[C@H]3CC[C@H]2O3)n1 568464586 CWYPHJBEOGFVCF-SIVJFFJCSA-N 288.347 3.662 0 50 CHAA Cc1ccc(-c2onc3ccc(/C=C/C(=O)O)cc23)cc1 169955 YPDPEHKRYOMXIP-WEVVVXLNSA-N 279.295 3.901 0 50 CHAA COc1ccc(Cl)cc1C(=O)N(C)c1ccccc1 373344 GRUJDQUQFNBKJC-UHFFFAOYSA-N 275.735 3.625 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)Nc1ccc(F)cc1F 473222 XQMIEJIDLXWQDE-FPYGCLRLSA-N 277.245 3.756 0 50 CHAA Nc1c(Br)cc(Cl)cc1C(F)(F)F 16159855 BSWOSDJUIAUNLF-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA in-vitro C[C@@H](Nc1ccc(C(F)(F)F)cn1)c1cncc(F)c1 357456600 SJLZILYKDFFSQF-MRVPVSSYSA-N 285.244 3.808 0 50 CHAA Cc1cc2c(/C=C/C(=O)O)nc(-c3ccccc3)nc2s1 2346908 ITNZYLLIBWAECO-BQYQJAHWSA-N 296.351 3.765 0 50 CHAA COc1ccccc1N/C=C/[C@H]1CCC[C@H](C)C1=O 1776111360 QQNQSXJJVJVWHD-LZBRBDLSSA-N 259.349 3.626 0 50 CHAA Cc1cccc(NC(=O)Cn2c(C)nc3ccccc32)c1C 5627878 MDLAWFRADIHXSH-UHFFFAOYSA-N 293.370 3.600 0 50 CHAA CC[C@H]1CCCCN1C(=O)Nc1cccc(C(C)=O)c1 5041879 IBNCSTSZAIYFBL-HNNXBMFYSA-N 274.364 3.686 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2F)cc1C 13582278 WNBVNIFPWDYAGN-UHFFFAOYSA-N 273.307 3.785 0 50 CHAA Clc1ncnc2[nH]c3ccc(Br)cc3c12 1875390091 WMSTXNLLJGYXLJ-UHFFFAOYSA-N 282.528 3.527 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccccc1Cl 250072660 ANIHBXNOLWEZJC-DFBGVHRSSA-N 293.794 3.558 0 50 CHAA Cc1cc(O)c(Cl)c2c1C(=O)c1c(O)cccc1[C@H]2C 2332918120 XCTQSTHECXEATA-MRVPVSSYSA-N 288.730 3.756 0 50 CHAA Cc1nc(-c2cccc(NC(=O)C(C)C)c2)cs1 129026 QLJDVUGTWWVPLJ-UHFFFAOYSA-N 260.362 3.713 0 50 CHAA CCOC(=O)c1c(C)n(C)c2c1cc(O)c1ccccc12 280652 TTWIHTFORIBLSH-UHFFFAOYSA-N 283.327 3.522 0 50 CHAA biogenic C[C@H]1CCCCN1C(=O)Nc1ccccc1Cl 396494 JOMCYQADESGDAR-JTQLQIEISA-N 252.745 3.746 0 50 CHAA S=C(NCc1ccccc1)Nc1nc2ccccc2s1 541755 PXQRFYZBYSUMET-UHFFFAOYSA-N 299.424 3.783 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3F)cc2C=O)cc1 732164 ICVQTNXOYNOFKO-UHFFFAOYSA-N 280.302 3.799 0 50 CHAA CC[C@H](C)C(=O)NCCc1c[nH]c2ccc(Cl)cc12 2202616 UHUKDEPAVQMMTP-JTQLQIEISA-N 278.783 3.526 0 50 CHAA Cc1cc(C)c2[nH]c3nc(SC(C)C)nnc3c2c1 2482011 BUSGDGAECMZWBM-UHFFFAOYSA-N 272.377 3.623 0 50 CHAA Fc1ccc(-c2nnc(S)n2-c2ccccc2)cc1F 2570310 INFHQOSCTSEZER-UHFFFAOYSA-N 289.310 3.501 0 50 CHAA CCN(CC)CCCCCOc1cccc(OC)c1 2880637 JMJSLDMZPOIGTG-UHFFFAOYSA-N 265.397 3.586 0 50 CHAA CCOc1ccccc1NC(=O)c1ccc(CC)cc1 3472775 DLYOLWFXUVADGL-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA O=C([C@@H]1C[C@@H]1c1ccccc1)N1CC[C@@H](c2ccccc2)C1 3995558 SNDWVDLSXFGROJ-GUDVDZBRSA-N 291.394 3.806 0 50 CHAA COc1cccc(OC)c1C(=O)Nc1ccc(C)c(C)c1 4010915 ODLSEIBCMCQVSL-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CSc1ccccc1C(=O)Nc1ccc(N(C)C)cc1 4843317 SJPIGSVXBJUJRS-UHFFFAOYSA-N 286.400 3.727 0 50 CHAA CCOc1cc(CN2CCCC[C@@H]2CC)ccc1OC 4988187 WBTWIXVQCKNXGD-HNNXBMFYSA-N 277.408 3.858 0 50 CHAA COc1cccc([C@@H](C)NC(=O)c2ccccc2Cl)c1 6725988 GDDJTFSXJWFKBL-LLVKDONJSA-N 289.762 3.840 0 50 CHAA O=C(Cc1cccc(F)c1)Nc1cccc(Cl)c1 7652476 YXHMUQNTEPASDI-UHFFFAOYSA-N 263.699 3.660 0 50 CHAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CC[C@@H](c2ccccc2)C1 22343156 SNDWVDLSXFGROJ-CEXWTWQISA-N 291.394 3.806 0 50 CHAA C[C@H](CC(F)(F)F)NCCCn1ccc2ccccc21 65490645 KCUMSQDWKIEMTP-GFCCVEGCSA-N 284.325 3.962 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@H](C)CCc1ccc(O)cc1 32576385 UPCQDGVAQASFSA-LSDHHAIUSA-N 293.451 3.633 0 50 CHAA CN(Cc1cnccn1)Cc1ccccc1-c1ccccc1 97675255 CPUFHHIWYFBWOK-UHFFFAOYSA-N 289.382 3.776 0 50 CHAA Fc1ccc([C@H]2CCCN2Cc2cncn2C2CC2)cc1 252485642 HAWIUGYKBTZDSE-QGZVFWFLSA-N 285.366 3.694 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@H]2C[C@H]2C2CC2)o1 299746876 BNERKZPRJDEXLZ-CYDGBPFRSA-N 276.380 3.502 0 50 CHAA CC[C@@H](NC(=O)C(C)(C)n1cccc1)c1cccs1 670452056 DQTQWGRQWAWCEP-GFCCVEGCSA-N 276.405 3.552 0 50 CHAA C=CC(=O)NCc1ccccc1Oc1cccc(C)c1 1336705240 HZMRNDKMHGJTTL-UHFFFAOYSA-N 267.328 3.590 0 50 CHAA CCCCN(Cc1cccc(Cl)c1)C(=O)CSC 952981449 IKGZZRCPAMPLAS-UHFFFAOYSA-N 285.840 3.832 0 50 CHAA O=C(c1cocn1)N1CCCCC[C@H]1/C=C/c1ccccc1 267914044 CUKKZAMYHQRCSD-OFAQMXQXSA-N 296.370 3.773 0 50 CHAA CCCCCC[C@H]1CCC[C@@H]1NCc1ccno1 170595405 PRXZIFJVJZTLHL-ZFWWWQNUSA-N 250.386 3.903 0 50 CHAA CO[C@H](C)c1nnc(NC(=O)CCC2CCCCC2)s1 1529198974 QXYFZPLLVGDLSN-SNVBAGLBSA-N 297.424 3.545 0 50 CHAA Cc1cc(OCCOc2cccc(C=O)c2)ccc1Cl 2876176 CHDVFHNJVCSJCR-UHFFFAOYSA-N 290.746 3.919 0 50 CHAA C[C@@H]1CC[C@]2(C)c3c(c4ccccc4n3C)CCN2C1 5091769 MSXQRQHGKWQLBE-FZKQIMNGSA-N 268.404 3.682 0 50 CHAA C[C@@H]1[C@H](c2ccccc2)N(C)CC[C@@]1(O)c1ccccc1 5729951 MIQQNFDIJGZCGD-LZQZEXGQSA-N 281.399 3.587 0 50 CHAA CCCCn1c(S)nnc1-c1cccc(Cl)c1 15015184 UZZVSLCBVYKWJP-UHFFFAOYSA-N 267.785 3.687 0 50 CHAA COc1ccc([C@H](C)N(C)C(=O)c2occ3c2CCC3)cc1 349322310 BSQMTEMGKBSJQC-LBPRGKRZSA-N 299.370 3.610 0 50 CHAA COc1cc(Nc2ncnc3c(F)cccc23)ccc1F 241795454 RZINIIBYDFVHPO-UHFFFAOYSA-N 287.269 3.660 0 50 CHAA O[C@H](c1cccc(Cl)c1)c1nccc2ccccc12 337515 YJKRUMZOULHZAT-MRXNPFEDSA-N 269.731 3.970 0 50 CHAA O=C(O)C1CC2(CCN(Cc3cccc4ccoc34)CC2)C1 2325787155 FXRGSSZEAFCRLX-UHFFFAOYSA-N 299.370 3.510 0 50 CHAA C[C@@H]1C[C@H]1Nc1ncc(Cl)c(Nc2ccc(F)cc2)n1 2325822875 TYVTWCXWYZFSCS-PRHODGIISA-N 292.745 3.833 0 50 CHAA Cc1cccc2c(-c3ccc4c(c3)OCCO4)cncc12 2325855019 DWXGYIJZEDFQGI-UHFFFAOYSA-N 277.323 3.981 0 50 CHAA CC[C@H](C)NC(=O)c1c(-c2ccccc2Cl)noc1C 116977 MYGMISACVHBVET-VIFPVBQESA-N 292.766 3.832 0 50 CHAA CSc1nnc(-c2ccc(Cl)cc2Cl)o1 181872 DSKJKVZWTPIOKN-UHFFFAOYSA-N 261.133 3.765 0 50 CHAA COc1ccccc1CNC(=O)c1cccc2ccccc12 299340 QUUDIPIXSHNDEL-UHFFFAOYSA-N 291.350 3.778 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)COc1ccccc1Cl 455390 ILXBLCBBQZWABS-RYUDHWBXSA-N 281.783 3.508 0 50 CHAA CC(C)(C)c1ccc(OC(=O)N2CCCCC2)cc1 616367 OXPPGXNQBIWJMN-UHFFFAOYSA-N 261.365 3.969 0 50 CHAA CCCC(=O)Nc1ccc(C)c(NC(=O)c2ccccc2)c1 1216631 LIQJSQKVXWRLQG-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA COc1ccc(CCC(=O)c2ccccc2OC)cc1 2516545 GXGGFILJMZTZTN-UHFFFAOYSA-N 270.328 3.519 0 50 CHAA CC(=O)c1cccc(OCCCN2C[C@H](C)C[C@@H](C)C2)c1 4870266 AAJUBBSMYPFYPC-HUUCEWRRSA-N 289.419 3.636 0 50 CHAA CC(=O)c1ccccc1NC(=O)Nc1ccccc1 6563224 ZTVVGFQVFRJQBK-UHFFFAOYSA-N 254.289 3.533 0 50 CHAA COc1ccc([C@H](C)NC(=O)Nc2ccc(C)cc2)cc1 6725552 KHPMLEPLYOTCRN-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA CNCc1ccc(-c2ccc(Br)cc2C)o1 6747631 GUIUIKPNLROQRG-UHFFFAOYSA-N 280.165 3.737 0 50 CHAA CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 26501186 WRNKIDLXXXIELU-IEBWSBKVSA-N 274.367 3.670 0 50 CHAA investigational CCCN(CC1CC1)[C@@H](C)CCc1ccc(O)cc1 221634 LJEFYDVGYRCRLR-AWEZNQCLSA-N 261.409 3.835 0 50 CHAA Cc1cccc(Cl)c1OCCCCN1CCCC1 2901823 SOKZLQYMMKTCLE-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA CN(CC[C@H]1CCCCO1)Cc1cccc2[nH]ccc12 215854507 AYZGVLTXPMJEMT-OAHLLOKOSA-N 272.392 3.559 0 50 CHAA C/C(=C1/N=C(c2ccccc2)OC1=O)c1cccc(C)c1 218645993 JNDGJFPVYQNXTF-SSZFMOIBSA-N 277.323 3.730 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@H]1C[C@H]1c1ccccc1 263490621 ILBXARWLMOXZGW-ADHGMGHFSA-N 299.414 3.508 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1cc(-c2ccccc2)on1 82138394 CHJPRLJVYCBIGA-OAHLLOKOSA-N 296.370 3.912 0 50 CHAA O=Cc1cc(Cl)nc(-c2ccc(Br)cc2)c1 43162865 OHEWAKGYJZLRDO-UHFFFAOYSA-N 296.551 3.977 0 50 CHAA CCN(C(=O)c1ccccc1Cl)[C@H]1CCOC(C)(C)C1 291419542 FYPFRQLORAMSGD-LBPRGKRZSA-N 295.810 3.760 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C=O 95628672 ZXKOJSCHGAKGQH-UHFFFAOYSA-N 289.253 3.865 0 50 CHAA COC(=O)c1cc(Cl)cc(-c2ccc(F)cc2)c1 97757146 GGMPXCLQMZYKCZ-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA CN(Cc1ccccn1)Cc1cc(C2CCCCC2)no1 252509057 YBTMMXNMNVLGGL-UHFFFAOYSA-N 285.391 3.749 0 50 CHAA COc1cccc(-c2nc(C)nc3ccsc23)c1OC 1239812631 MABYPWMMHZTBOE-UHFFFAOYSA-N 286.356 3.684 0 50 CHAA CC(C)COc1c(F)ccc(Br)c1F 261494471 YJEUMMWXUWAQDL-UHFFFAOYSA-N 265.097 3.762 0 50 CHAA c1ccc(-c2nnc(-c3cccc([C@H]4CCOC4)c3)o2)cc1 1327786516 YMRNRYQHMVDJPN-INIZCTEOSA-N 292.338 3.908 0 50 CHAA Cc1c(CN(C)CCCn2ccnc2C)[nH]c2ccccc12 670452342 HBGDGIZNJOXNGC-UHFFFAOYSA-N 296.418 3.503 0 50 CHAA CO[C@@H](C)[C@H](C)NCc1ccc(SC(F)(F)F)cc1 170087971 KNGOHSBEJFSJGH-UWVGGRQHSA-N 293.354 3.812 0 50 CHAA Fc1cccc(CCNc2ncnc3ccccc23)c1F 170626123 NKHBYIQMERIOKF-UHFFFAOYSA-N 285.297 3.563 0 50 CHAA Fc1ccccc1OCc1cnn(-c2ccccc2)c1 308118 ZIPNPCDSTSCSKL-UHFFFAOYSA-N 268.291 3.590 0 50 CHAA COc1ccc(Cl)cc1NC(=O)NC1CCCCC1 182088 WZTFOWGWZGQLEM-UHFFFAOYSA-N 282.771 3.803 0 50 CHAA aggregator C[C@@H]1CN(Cc2cccc(F)c2F)Cc2ccccc2O1 12280675 WAVLZDAFSJXNNV-GFCCVEGCSA-N 289.325 3.748 0 50 CHAA C[C@H]1CN(CCCCSc2ccccc2)C[C@@H](C)O1 13152757 PBXPZYNSLFKSLY-GASCZTMLSA-N 279.449 3.668 0 50 CHAA Nc1ccc(Cl)c([C@H](O)c2ccc(Cl)cc2)c1 16649448 KIDIXKOEAFJMJZ-CYBMUJFWSA-N 268.143 3.657 0 50 CHAA Fc1ccc(Br)cc1OCC(F)(F)F 160495503 HUZLHZJQRDBKSM-UHFFFAOYSA-N 273.023 3.529 0 50 CHAA O=C(O)CCc1cn(-c2ccccc2)nc1-c1ccccc1 12954609 LMHUSEBWZSOLAN-UHFFFAOYSA-N 292.338 3.557 0 50 CHAA in-vitro Fc1ccc(Br)cc1CNC1CCCC1 19883310 KDJWKPKFBNUJET-UHFFFAOYSA-N 272.161 3.620 0 50 CHAA in-vitro CC(C)Cc1ccc(-c2noc(C3=CCCC3)n2)c(O)n1 904230889 JEYFXMMEHCNDFE-UHFFFAOYSA-N 285.347 3.603 0 50 CHAA CC(C)(C)c1nc2cc(NC[C@](C)(O)C(F)F)ccc2o1 905303408 JPQWFLUGYXVHBX-HNNXBMFYSA-N 298.333 3.553 0 50 CHAA Fc1cc2ncccc2cc1C1=CCC2(CC1)OCCO2 1240707267 HNSOAFNHIRNEEM-UHFFFAOYSA-N 285.318 3.684 0 50 CHAA Cc1ccc(-c2cccnc2)cc1OC[C@@H]1C[N@@]1CC1CC1 1875381362 RYDVANJEGYVSHX-GHTZIAJQSA-N 294.398 3.530 0 50 CHAA CC(C)c1nnc(NCc2ccc3occc3c2)o1 285036249 GJNBYTDCFVNBJV-UHFFFAOYSA-N 257.293 3.551 0 50 CHAA CCOc1ccccc1NC(=O)COc1cccc(CC)c1 145567 LJHHBSFHVSEYRD-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA CC(=O)Nc1cccc(C(=O)Nc2ccccc2Cl)c1 295603 IRCMLGWLZHMHNE-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccc2ccccc12 341412 IJHXQOHCEWIYQS-GJZGRUSLSA-N 297.354 3.669 0 50 CHAA c1ccc2nc(N3CCCCC3)c(N3CCCCC3)nc2c1 357931 XTJGCMGZGLIRJW-UHFFFAOYSA-N 296.418 3.610 0 50 CHAA CC[C@@H](C)NC(=O)/C(=C/c1ccco1)c1ccccc1 452135 DXIDYMIAXBFAPH-MLDYKZIASA-N 269.344 3.735 0 50 CHAA O=C(Cc1ccccc1F)Nc1nc2ccccc2s1 482708 WBGIFRUWPYDCHR-UHFFFAOYSA-N 286.331 3.617 0 50 CHAA C[C@@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12 2379519 ALFGDCNSEBJYSP-LLVKDONJSA-N 286.400 3.698 0 50 CHAA biogenic,in-vitro CC[C@@H](C)c1ccccc1NC(=O)c1cnn(CC)c1 2762454 GQGQWWGSFBOSRX-GFCCVEGCSA-N 271.364 3.669 0 50 CHAA COc1cc(CNC2CCCCC2)ccc1OC(C)C 2884514 LDBFRMCDNLPCEF-UHFFFAOYSA-N 277.408 3.905 0 50 CHAA Cc1cccc(OCCCCN2CCC(C)CC2)c1 2954078 HIGVNLOGNJRIRH-UHFFFAOYSA-N 261.409 3.886 0 50 CHAA CCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 4302228 FQLJWBZKYNHRGU-NSHDSACASA-N 290.413 3.897 0 50 CHAA CC[C@H](C(=O)Nc1cc(C)cc(C)n1)c1ccccc1 8326429 YVNNLOFVWUZMSK-HNNXBMFYSA-N 268.360 3.831 0 50 CHAA Oc1cccc(-c2cccc(OC(F)(F)F)c2)c1 65340128 LIMNXHCEZHSIJQ-UHFFFAOYSA-N 254.207 3.958 0 50 CHAA Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cn1 3877693 RBVFJOZYWLZDSW-UHFFFAOYSA-N 271.360 3.512 0 50 CHAA biogenic C[C@H](CCCC(C)(C)O)NC1CC(c2ccccc2)C1 32558322 FKQHUIPXVRUEGN-ODIFPOPNSA-N 275.436 3.852 0 50 CHAA FC(F)(F)c1ccc(Br)c(=S)[nH]1 217808935 MBQZQWPWWCMTBW-UHFFFAOYSA-N 258.062 3.525 0 50 CHAA COCC(C)(C)Nc1cc(C)c2ccc(F)cc2n1 824344111 LUBPCWZKJGJAEJ-UHFFFAOYSA-N 262.328 3.519 0 50 CHAA CC(C)(C)c1ccccc1NS(=O)(=O)c1ccccc1 1619653 MLNNBGLQJAYKRO-UHFFFAOYSA-N 289.400 3.785 0 50 CHAA Cc1cc(C)cc(NC(=O)/C=C/c2ccc(C)o2)c1 433902 NXWZXRNZRUUAMH-VOTSOKGWSA-N 255.317 3.857 0 50 CHAA CCCOc1ccc(OCCCN[C@H](C)CC)cc1 2822812 MPHRNRNZAMQDDX-CQSZACIVSA-N 265.397 3.632 0 50 CHAA O=C(O)c1cc(-c2ccc(Br)cc2)cs1 2513567 PZHUPHYFDBYWCQ-UHFFFAOYSA-N 283.146 3.876 0 50 CHAA in-vitro Brc1ccccc1[C@H]1CCCCCN1 3734893 SNRBUTFTTGDGDW-GFCCVEGCSA-N 254.171 3.654 0 50 CHAA in-vitro O=C1N=C2SC=CN2/C1=C/c1ccc(Cl)c(Cl)c1 5713349 BEYXVRNTGNUBMF-UXBLZVDNSA-N 297.166 3.751 0 50 CHAA O=C(Nc1nncs1)c1cc2c(s1)CCCCCC2 13746577 TYTLJUOYUQQYEN-UHFFFAOYSA-N 293.417 3.511 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1 14838868 SLJXPZNMSMNEBI-UHFFFAOYSA-N 288.391 3.944 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2ccccc2Cl)c1 16579327 WQPXAFCARRQMRW-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA Cc1ccncc1-c1cn(-c2ccc(C(C)C)cc2)nn1 1875354649 ZIPXRHRYYFYBNY-UHFFFAOYSA-N 278.359 3.761 0 50 CHAA C[C@@H](CC(=O)NC1CCC2(CC1)N=N2)c1ccc(F)cc1 1775993489 ZWALUEYCFIRARI-NSHDSACASA-N 289.354 3.540 0 50 CHAA CCC[C@@H](C)C(=O)N1CCC[C@H]1c1nc(C(C)C)co1 1775996770 IBNNILDMYJNNAU-OCCSQVGLSA-N 278.396 3.898 0 50 CHAA C[C@]1(c2ccccc2)CCN(c2ccnc3cnccc23)C1 2325703713 GZDFEKQKJTXBNS-IBGZPJMESA-N 289.382 3.798 0 50 CHAA C[C@H](C[C@H]1CCOC1)NC[C@H]1CCCCc2ccccc21 2325752154 VFGMHAKNUIWSGI-JFIYKMOQSA-N 287.447 3.901 0 50 CHAA Clc1ccc(Oc2cccc(-n3ccnc3)n2)cc1 2325855361 UNKCXIIJFXLLCK-UHFFFAOYSA-N 271.707 3.713 0 50 CHAA Cc1cccc2sc(NC(=O)c3cccs3)nc12 174947 YGXTYRLNVYVNMA-UHFFFAOYSA-N 274.370 3.919 0 50 CHAA O=c1oc2c(-c3ccc(Cl)cc3)cc(O)cc2s1 216593 KWSFARAVCWJNKK-UHFFFAOYSA-N 278.716 3.881 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)Cc1ccccc1 272317 NNVOYUAYPBHELX-UHFFFAOYSA-N 259.736 3.830 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1cccc(F)c1 299331 GWMGPZMMSWEANG-UHFFFAOYSA-N 269.319 3.957 0 50 CHAA CSc1cc(Br)c(O)c(Br)c1 334859 RINORSRNWCGXPY-UHFFFAOYSA-N 297.999 3.639 0 50 CHAA CCCC(=O)Nc1ccccc1NC(=O)C1CCCCC1 463750 KXUFGDRMVWBNCC-UHFFFAOYSA-N 288.391 3.944 0 50 CHAA COc1ccc(Cl)cc1C(=O)N1[C@H](C)CCC[C@H]1C 476063 OCRTWQLBZOORHF-GHMZBOCLSA-N 281.783 3.752 0 50 CHAA Cc1nc(SCC(=O)c2ccccc2)nc2c1CCCC2 582072 ZFNSFHRHNDBVDK-UHFFFAOYSA-N 298.411 3.639 0 50 CHAA COc1ccccc1OCCCOc1ccccc1OC 2880508 PHDJRROBCDCWPT-UHFFFAOYSA-N 288.343 3.552 0 50 CHAA Nc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1 4632431 PADBIPPTRVDGRZ-UHFFFAOYSA-N 291.276 3.686 0 50 CHAA Cc1ccc(Cn2c(C(C)(C)O)nc3ccccc32)cc1 8785922 BOTSAJCPWIWRJW-UHFFFAOYSA-N 280.371 3.620 0 50 CHAA C[C@H](N[C@H]1CCCC[C@H]1Oc1ccccc1)c1cnccn1 253370245 OENMATXWESJNRB-QILLFSRXSA-N 297.402 3.517 0 50 CHAA FC(F)(F)c1cc(Cl)c2ncc(Br)n2c1 4002955 CTDVYTQLGSEGAH-UHFFFAOYSA-N 299.477 3.769 0 50 CHAA Cc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 5698719 VXYPRGSATSUCOZ-UHFFFAOYSA-N 298.430 3.763 0 50 CHAA c1cnc2c(c1)CC[C@@H]2Nc1nccc(C2CCCC2)n1 71758926 WROKWUPATGNVJO-HNNXBMFYSA-N 280.375 3.629 0 50 CHAA CCc1oc2ccccc2c1CN(C)Cc1cnoc1C 128170302 FJADIKSPPWAFQQ-UHFFFAOYSA-N 284.359 3.924 0 50 CHAA Cn1ccnc1-c1ccc(-c2cccc3ccccc23)nn1 216298833 YWHLJYREEBOMLV-UHFFFAOYSA-N 286.338 3.697 0 50 CHAA Fc1ccc(-c2nc([C@H]3CCOC3)cs2)cc1F 334780782 HRYCGRPLOZSPLJ-VIFPVBQESA-N 267.300 3.592 0 50 CHAA CC[C@H](C)CCNC(=O)N(C)Cc1ccc2ccccc2n1 426510414 SGBXRRGRIVFUMQ-AWEZNQCLSA-N 299.418 3.812 0 50 CHAA Clc1ccc(Cl)c(OCCN2CCCCC2)c1 5028643 MEQBCCSQJVPJNR-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA CC[C@@H]1C=CCN1Cc1cccc2c1ccn2CC 952860418 PJTPPJWSEUBTDS-OAHLLOKOSA-N 254.377 3.812 0 50 CHAA CSc1nc2ccc(Br)cc2s1 65337113 HTHXCBXPHYBLOQ-UHFFFAOYSA-N 260.181 3.781 0 50 CHAA in-vitro Cc1noc2ncnc(N[C@H]3CCCc4cc(F)ccc43)c12 192517884 BIOPJLPDTVXQSF-ZDUSSCGKSA-N 298.321 3.555 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 878081 WYUXUIMINITLLQ-UHFFFAOYSA-N 288.372 3.595 0 50 CHAA Clc1cccc(C2(NC3CSCCSC3)CC2)c1 1506404224 SHABAGKKEFVWIN-UHFFFAOYSA-N 299.892 3.767 0 50 CHAA CC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccco2)c1 553495 VFLNIXKQPBSGHX-CMDGGOBGSA-N 298.342 3.526 0 50 CHAA CCCCCCC(=O)Nc1nnc(CC(C)C)s1 2848708 BWOCXBHRHDKGEZ-UHFFFAOYSA-N 269.414 3.646 0 50 CHAA CC(C)(C)OC(=O)CCCCCCCCCC(=O)O 585681308 YRFCVNPOJBZVAQ-UHFFFAOYSA-N 272.385 3.924 0 50 CHAA Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1 4741264 PDPJJAAPBLSLST-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA CC1CCC(NC(=O)Nc2ccccc2F)CC1 6202726 MPSSXWPKRWUVGW-UHFFFAOYSA-N 250.317 3.526 0 50 CHAA C[C@@]12C[C@@H]1CN(Cc1cc(C3CCCCC3)no1)C2 1772816311 NFUHRKRXVHSFGC-CJNGLKHVSA-N 260.381 3.564 0 50 CHAA C[C@@H]1C(=O)CC[C@]1(C(=O)Nc1ccccc1)c1ccccc1 5019374 XOTBIIFMNQEIGO-AUUYWEPGSA-N 293.366 3.562 0 50 CHAA Cc1ccsc1C[C@H]1C(=O)Nc2c(C)cccc21 15017394 OFPHIQMPZHEWME-GFCCVEGCSA-N 257.358 3.643 0 50 CHAA Cc1cc(Cn2ccnc2-c2sccc2Cl)no1 1875246157 JDFRXBZLHOQOEE-UHFFFAOYSA-N 279.752 3.610 0 50 CHAA Cc1ccc2nc([C@@H]3CCCN3Cc3cnc(C)o3)[nH]c2c1 930485781 GNZDYRNVSQOMNT-INIZCTEOSA-N 296.374 3.505 0 50 CHAA CC[C@@H](CC1CCCCC1)NCC1CCN(C(C)=O)CC1 871596636 WUWZJIFBFRCLSH-SFHVURJKSA-N 294.483 3.584 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)NC1CCCC1 10409776 JQARDHJTUNOLMX-UHFFFAOYSA-N 261.409 3.652 0 50 CHAA CC(F)(F)c1cccc(C(=O)Nc2c[nH]nc2C2CC2)c1 1875285642 UTEXPGLANHEQMA-UHFFFAOYSA-N 291.301 3.651 0 50 CHAA C[C@H](N[C@H]1CCCC12CC2)c1nc(-c2cccs2)no1 2325760451 RYEMSBJUBSPQFW-JQWIXIFHSA-N 289.404 3.781 0 50 CHAA COc1ccncc1C(=O)O[C@@H](C)CC1CCCCC1 2325854784 UQNCLCOUBXMKKK-LBPRGKRZSA-N 277.364 3.606 0 50 CHAA CC(C)N(Cc1ccccc1)C(=O)c1cccs1 29355 YEUCGFRIMXQMTO-UHFFFAOYSA-N 259.374 3.799 0 50 CHAA CC(C)SCC(=O)Nc1ccc(Br)cc1 86796 WTUUCYOWLFMRNQ-UHFFFAOYSA-N 288.210 3.529 0 50 CHAA CC1(C)CC(=O)C[C@@](c2ccccc2)(C(F)(F)F)O1 183036 ADUYBQMUWKTOQB-CYBMUJFWSA-N 272.266 3.602 0 50 CHAA CC(=O)Nc1cccc(NC(=O)CCCc2ccccc2)c1 303826 KZRRJDSIGLJYRM-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA COC(=O)c1ccccc1NC(=O)c1ccc(C(C)C)cc1 306111 DWROGRXWKGZBCL-UHFFFAOYSA-N 297.354 3.849 0 50 CHAA CCOc1ccc(NCNc2ccc(OCC)cc2)cc1 397767 PBDVFKKNTLEGFI-UHFFFAOYSA-N 286.375 3.966 0 50 CHAA COc1ccc(NC(=O)N[C@@H](C)CCc2ccccc2)cc1 406464 QVQYHFUJUBQLKY-AWEZNQCLSA-N 298.386 3.838 0 50 CHAA O=C(Cc1cccs1)Nc1ccc(C(F)(F)F)cc1 617073 AQMHVOAQVIWCKX-UHFFFAOYSA-N 285.290 3.948 0 50 CHAA COc1ccccc1CNC(=O)Nc1ccc(Cl)cc1 619799 HENIMBHCAOKKCJ-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA Cc1cc(SCc2ccc(Cl)cc2)ncn1 1286538 CSCQNEDXDDAFRJ-UHFFFAOYSA-N 250.754 3.731 0 50 CHAA C[C@@H](C1CC1)N(C(=O)c1cccnc1)c1ccccc1 1517750 OXXRUGCXDWKKCV-ZDUSSCGKSA-N 266.344 3.527 0 50 CHAA Cc1ccc2c(C(=O)O)cc(-c3cccnc3)nc2c1C 2521462 OHXJKSZEPRAOTD-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA CCCCOC(=O)N(C#N)c1ccc(Cl)cc1 3086261 COLNQPIUESCTNK-UHFFFAOYSA-N 252.701 3.564 0 50 CHAA Cc1cc(NC(=O)C(C)C)ccc1NC(=O)c1ccccc1 4841437 YBMTVOHOEQXERY-UHFFFAOYSA-N 296.370 3.842 0 50 CHAA Clc1ccc(OCCN2CCCCC2)cc1Cl 4845287 ZTTCPEMPWOYOKI-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA COc1ccc([C@H](C)NC(=O)Nc2ccc(F)cc2)cc1 6700035 AFDQHYXTFSZDGC-NSHDSACASA-N 288.322 3.717 0 50 CHAA Cc1nc2ccccc2c(O)c1CN1CCCC[C@H]1C 8700825 JJXANMHQTDJDOF-GFCCVEGCSA-N 270.376 3.623 0 50 CHAA Cc1ccccc1CSCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101370329 YHHUMHROJPMLDH-DZKIICNBSA-N 289.444 3.533 0 50 CHAA c1coc(-c2ncc(-c3nccn3C3CCCC3)cn2)c1 67894815 UYWKEKROHYANJU-UHFFFAOYSA-N 280.331 3.715 0 50 CHAA Cc1cncc(NCc2ccccc2Br)c1 119627110 WFJUZOZCYZIQNV-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA Cc1ccc([C@H]2C[C@@H](C(F)F)n3nccc3N2)cc1 2784688 UBBGIRLKGPHESJ-NEPJUHHUSA-N 263.291 3.555 0 50 CHAA Cc1cnc(N[C@H]2CC[C@@H](c3ccc(F)cc3)C2)nc1C 480570100 ZYTCEPIBQWLYEW-ZBFHGGJFSA-N 285.366 3.981 0 50 CHAA Cc1nnc(NCC2(N(C)C)CCCCC2)c2ccccc12 32830319 PDXPNFSVZSOQSZ-UHFFFAOYSA-N 298.434 3.615 0 50 CHAA c1ccc2nc(CN3CCC4(CCOCC4)CC3)ccc2c1 97532705 PIDCWGPHZORYGL-UHFFFAOYSA-N 296.414 3.627 0 50 CHAA CC(C)=C[C@@H]1[C@@H](C(=O)n2cccc/c2=N\C(C)C)C1(C)C 205351581 VIGSRIKCSUPDBH-LMDAOGCHSA-N 286.419 3.676 0 50 CHAA O[C@@H]1CCOc2c(NCc3ccccc3C3CC3)cccc21 766087175 ZUGZWZFDEORPBR-GOSISDBHSA-N 295.382 3.992 0 50 CHAA C[C@@H](c1ccc(Cc2cccnc2N)cc1)N1CCCCC1 1772813098 VTYWILREQJIZFG-HNNXBMFYSA-N 295.430 3.802 0 50 CHAA COCCOc1cc(Br)c(Cl)cc1Cl 1772572611 GXTRBHKDBMZYMU-UHFFFAOYSA-N 299.979 3.781 0 50 CHAA Fc1ccc(COc2cccc3cccnc23)cc1 5059788 JAAIESMICFNIBV-UHFFFAOYSA-N 253.276 3.953 0 50 CHAA COc1c(Cl)cc(C(=O)Nc2ccccn2)cc1Cl 5586350 RORNQTAFKNMJPE-UHFFFAOYSA-N 297.141 3.649 0 50 CHAA O=Cc1ccccc1OCc1ccc(F)cc1Cl 2558284 NWRDMOGKYMIICN-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro CCOC(=O)[C@H](Oc1ccccc1C)c1ccccc1 44125572 PUNGXYHJMCCRMC-MRXNPFEDSA-N 270.328 3.678 0 50 CHAA Clc1ccsc1CN(Cc1ccncc1)C1CC1 284364858 KVZGKBYPCDEGII-UHFFFAOYSA-N 278.808 3.961 0 50 CHAA C(=C/c1ccnn1-c1ccncc1)\c1ccc2ccccc2n1 2325854442 DRPSRCHRBCZLQG-BQYQJAHWSA-N 298.349 3.986 0 50 CHAA c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1 25447 PKUGRVAJRGZDJP-UHFFFAOYSA-N 267.372 3.828 0 50 CHAA in-vitro Cn1c(COc2ccc(Cl)cc2)nc2ccccc21 99142 ABJYYBOWTGCYSK-UHFFFAOYSA-N 272.735 3.806 0 50 CHAA CCOc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1 204979 FYNXBOGQOPBGMF-UHFFFAOYSA-N 293.322 3.999 0 50 CHAA Cc1ccc(-c2cc(-c3ccccc3)[nH]n2)c(O)c1 275474 UITPHBJALGIKSW-UHFFFAOYSA-N 250.301 3.758 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1 373144 HHNBSZFQIIWTAP-NSHDSACASA-N 275.735 3.746 0 50 CHAA CN(C)c1ccc(NC(=O)c2ccncc2)c2ccccc12 912811 JQKXNGFCVBYUAP-UHFFFAOYSA-N 291.354 3.553 0 50 CHAA O=C(O)C[C@H](Sc1ccccc1)c1ccccc1 2035090 CDSMEKVWCGNQNJ-AWEZNQCLSA-N 258.342 3.995 0 50 CHAA in-vitro COc1ccc(-c2noc(CCC3CCCC3)n2)cc1 2218757 ZSISKANGTZOKRI-UHFFFAOYSA-N 272.348 3.868 0 50 CHAA O=C(NCCSCc1cccs1)Nc1ccccc1 2826458 DTJGGGRMCYODHO-UHFFFAOYSA-N 292.429 3.803 0 50 CHAA CSc1ccccc1C(=O)Nc1c(F)cccc1F 2875407 GSILCAZABVYWDT-UHFFFAOYSA-N 279.311 3.939 0 50 CHAA C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)N(C)C2CCCCC2)C1 225434373 PWWUTIDGFCHZIF-IIAWOOMASA-N 281.440 3.761 0 50 CHAA CCOCCOc1ccc(C(=O)Nc2cccc(C)c2)cc1 9818508 RWHBZLYYQOECBR-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA Oc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 22023264 SUWVCQVCKCEUSC-KRWDZBQOSA-N 268.360 3.514 0 50 CHAA C[C@@H]1C[C@]2(C[C@@H](C)N(C)C[C@H]2C)Nc2ccccc21 101112151 DSXWYDFCIRWJDM-VMUDFCTBSA-N 258.409 3.705 0 50 CHAA CC(C)CNc1ccc(-c2ccc(Cl)cc2)nn1 20732132 FACPIVBMQXEDRE-UHFFFAOYSA-N 261.756 3.865 0 50 CHAA CC[C@@H]1CCN(CCCc2nc3ccccc3o2)[C@H]1C 252515663 MLEANKHUJMHCKQ-UONOGXRCSA-N 272.392 3.881 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)NC1CCCCCC1 476745 SWCAEKBTOUEWHI-MRXNPFEDSA-N 275.392 3.683 0 50 CHAA COc1ccc(C(=O)c2ccccc2N2CCCCC2)cc1 71772686 BHRPSIZWGALFHI-UHFFFAOYSA-N 295.382 3.917 0 50 CHAA Cc1ccc(-n2cc(O)c(-c3ccccc3)n2)cc1 215849518 RGXHRTJSGBIGEA-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA OC(c1ccccc1)(c1ccccc1)[C@@H]1Cc2ncccc21 45027737 WNGCCYFMNWPPDF-GOSISDBHSA-N 287.362 3.657 0 50 CHAA COc1c(C)cc(-c2nc(C)nc(C)c2C)cc1C 426666961 IBHOWMMISZXFEZ-UHFFFAOYSA-N 256.349 3.694 0 50 CHAA COc1ccc(-c2cccc(CN3CCCC3)c2)cc1OC 426574900 LSIJGZZGKPMGAC-UHFFFAOYSA-N 297.398 3.967 0 50 CHAA C=CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 616575659 GMVKXNYHLXUBIH-UHFFFAOYSA-N 285.730 3.696 0 50 CHAA Cc1cc(Cl)c(Cl)cc1I 263624815 ULUQZAJTVSHBQG-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA O=C(c1cc(O)ccc1F)N1CCC2(CCCCCC2)C1 299781219 KQWLPLBIHYJNHW-UHFFFAOYSA-N 291.366 3.718 0 50 CHAA CCc1oc2ccccc2c1CN(C)[C@@H](C)c1nnc(C)o1 170908912 ZXQPBNHYPZBEDI-NSHDSACASA-N 299.374 3.880 0 50 CHAA CC(C)n1cncc1CN1CCCC[C@H]1c1nccs1 97805557 GJROOLGSFLKZJJ-AWEZNQCLSA-N 290.436 3.648 0 50 CHAA CCc1nccn1CCCNCc1cc(C)c(C)cc1C 1506405961 CZQPDKBMRPIRJO-UHFFFAOYSA-N 285.435 3.551 0 50 CHAA O=C(/C=C/c1ccco1)N1CCC[C@@H](c2ccccc2)C1 288171 JNJPCLUPFAZISK-SIFUEBAJSA-N 281.355 3.699 0 50 CHAA Clc1ccc2nc(NC[C@@H]3CCCS3)cnc2c1 624031185 YYSUJNKFUTTWAZ-JTQLQIEISA-N 279.796 3.591 0 50 CHAA CCO/C=C1/C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C 1740816680 OPOAWURSOGNFAO-XNTDXEJSSA-N 299.370 3.615 0 50 CHAA CC[C@H](C)c1ccc([C@H](C)NC(=O)c2cc(C)on2)cc1 13329111 APRHFYORWSIPMP-AAEUAGOBSA-N 286.375 3.988 0 50 CHAA CC(C)Oc1cccc(-c2nc(O)c3c(F)cccc3n2)c1 591726238 GUXQAWVEROCWFF-UHFFFAOYSA-N 298.317 3.929 0 50 CHAA CC(C)c1cccc(NC(=O)COCc2ccco2)c1 1875253857 WHPOZFUYZKDHGX-UHFFFAOYSA-N 273.332 3.558 0 50 CHAA CCOC(=O)[C@@H](Oc1ccccc1C)c1ccccc1 44125576 PUNGXYHJMCCRMC-INIZCTEOSA-N 270.328 3.678 0 50 CHAA Cc1ccc(-c2nn(Cc3ccccc3)c(N)c2C)cc1 2325809634 RNCIHWNKFCSNEP-UHFFFAOYSA-N 277.371 3.797 0 50 CHAA CC1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 124201 SZVHXNAAOBIGKI-MRXNPFEDSA-N 278.355 3.966 0 50 CHAA CC1(C)C(c2ccccc2)=N[C@@H](c2ccc(F)cc2)N1O 191926 KIXYIVXVBMJTJS-MRXNPFEDSA-N 284.334 3.797 0 50 CHAA c1coc(-c2nc3cccnc3nc2-c2ccco2)c1 395871 MGUHLDIGGMOWCU-UHFFFAOYSA-N 263.256 3.545 0 50 CHAA Cc1ccc(S(=O)(=O)Cc2ccccc2Cl)cc1 566886 QATZPUHVCPVXMY-UHFFFAOYSA-N 280.776 3.622 0 50 CHAA O=C(O)c1cc(-c2ccccc2)nn1-c1ccccc1Cl 732365 CYRDEXQRDDHLDQ-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA CC[C@@H](C)C(=O)NCCc1c[nH]c2ccc(Cl)cc12 2202615 UHUKDEPAVQMMTP-SNVBAGLBSA-N 278.783 3.526 0 50 CHAA c1cc2c(c(OCc3ccc4c(n3)NCC4)c1)CCCC2 2356160585 ZAMQBFGKQWHJLF-UHFFFAOYSA-N 280.371 3.507 0 50 CHAA CC(C)c1cccc(N=c2nc(Cc3ccccc3)[nH][nH]2)c1 2356167091 IJNSLQYFFBGBNY-UHFFFAOYSA-N 292.386 3.684 0 50 CHAA COc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 6703416 IGBKOUUETRPSCY-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA COCCOc1ccccc1C(=O)Nc1cc(C)cc(C)c1 8722939 HEKIMYMYTBTHBP-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA O=C(OC1CCCCCC1)c1cc2ccccc2c(=O)o1 225528182 GYOSJHRBXZVBHP-UHFFFAOYSA-N 286.327 3.673 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)ccc2C)cc1C 9140030 VMGMBDOKVYZQFS-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA Fc1cc(F)c(Br)c(F)c1Br 65356384 SFNQFVCUPVBCOC-UHFFFAOYSA-N 289.876 3.629 0 50 CHAA CC[S@](=O)[C@@H]1CCCC[C@@H]1N[C@H]1CCC[C@H](C2CC2)C1 253396542 YLMHAMAONCKVHM-ZTTBQOKTSA-N 297.508 3.625 0 50 CHAA CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1 2017840 GOTMKOSCLKVOGG-HNNXBMFYSA-N 287.790 3.665 0 50 CHAA biogenic,in-vivo Cc1cc(C)cc(O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1 2764564 MGBSIWLJAHVNTM-CVEARBPZSA-N 297.398 3.948 0 50 CHAA Fc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccco1)N2 216017041 BGXDUIOHIMCBER-WKPIXPDZSA-N 259.280 3.663 0 50 CHAA CCOc1ccnc(-c2cccc([C@H](C)N3CCCC3)c2)n1 426517767 DKPIWASCCPCZCF-AWEZNQCLSA-N 297.402 3.699 0 50 CHAA CCCCN(CCCC)C(=O)Cc1ccccc1C 230510338 WMZDCLBVAGFIOF-UHFFFAOYSA-N 261.409 3.966 0 50 CHAA CN(CC[C@@H]1CCCCO1)Cc1ccc(OC(F)F)cc1 347396130 TWPAPTYCOJLKPD-AWEZNQCLSA-N 299.361 3.679 0 50 CHAA Cc1csc(-c2ccc(N[C@@H](C)[C@@H]3CCOC3)cc2)n1 183014470 DDBGAWCCOVNMDT-GXTWGEPZSA-N 288.416 3.955 0 50 CHAA CO[C@H]1CCCN(Cc2ccccc2-c2ccccc2)C1 768754955 TXAUHQMELZDIRO-SFHVURJKSA-N 281.399 3.964 0 50 CHAA CCOC(=O)c1cc2c(ccc3ncccc32)s1 196663875 UYYKQIBHCFTHOQ-UHFFFAOYSA-N 257.314 3.626 0 50 CHAA Cc1ccc(NC(C)(C)C(=O)N(CC(C)C)C2CC2)cc1 1506396495 UPPGLYLJVPINJK-UHFFFAOYSA-N 288.435 3.833 0 50 CHAA Cc1c(O)ccc(NC(=O)/C=C/c2ccccc2)c1C 92320 APLXOZPBILBPSM-DHZHZOJOSA-N 267.328 3.661 0 50 CHAA Cc1nc2cc(Oc3csc(C(N)=O)c3)ccc2s1 1857686495 YYEJKTNTBRPXIV-UHFFFAOYSA-N 290.369 3.557 0 50 CHAA Cc1ccc(C)c(CNc2ccc3c(c2)OCO3)c1 23282374 FKMPLYPABVXUCT-UHFFFAOYSA-N 255.317 3.644 0 50 CHAA Cc1noc(C)c1C(=O)NCc1ccc(Cl)c(Cl)c1 13746762 HLQUMTKXVWIYPF-UHFFFAOYSA-N 299.157 3.528 0 50 CHAA CC(C)COc1ncc(Cl)cc1Br 162847416 VVOMKFGPGBNJPB-UHFFFAOYSA-N 264.550 3.532 0 50 CHAA Oc1ccc(Br)c(CNc2ccccc2)c1 124655956 AGGHMJGRAIWFSO-UHFFFAOYSA-N 278.149 3.767 0 50 CHAA C(=C1\CCC[C@H]2C1=NN[C@H]2c1ccco1)\c1ccco1 5344520 CZQVKUMHTXQUIF-GCDKBMORSA-N 268.316 3.757 0 50 CHAA CC1(C)CC[C@H](N2CCC(OCc3ccccn3)CC2)C1 1857680419 MWDFSJJYNULPJU-INIZCTEOSA-N 288.435 3.641 0 50 CHAA CCc1ccc(-c2noc([C@H]3CCCCO3)n2)cc1 151686487 YYFKWQMJFQLLKC-CYBMUJFWSA-N 258.321 3.541 0 50 CHAA CC(C)c1ccc([C@H](C)NC(=O)c2ccncc2)cc1 12382949 VLHIDDNUKGAGBU-ZDUSSCGKSA-N 268.360 3.696 0 50 CHAA CC(C)C[C@@H](NCC[C@@H]1OCC[C@@H]1C)c1ccncc1 1875283868 GUFNJAZXKNGPGK-UAGQMJEPSA-N 276.424 3.574 0 50 CHAA C[C@H]1C[C@H]1CN(C)C(=O)c1cc2c(s1)CC(C)(C)C2 2325873774 SWEYEDKILHIWHS-JQWIXIFHSA-N 277.433 3.601 0 50 CHAA Cc1cc2ncn(C(=O)Cc3ccc(F)cc3)c2cc1C 81354 WWQSISNMDPUGAV-UHFFFAOYSA-N 282.318 3.675 0 50 CHAA O=C(NC(=S)Nc1ccc(Cl)cc1)c1cccs1 174088 CWBOMJABCYVOMK-UHFFFAOYSA-N 296.804 3.528 0 50 CHAA O=C1CS[C@@H](c2ccccc2)N1CCc1ccccc1 193229 DJFLTNZHNFZPMK-KRWDZBQOSA-N 283.396 3.503 0 50 CHAA Cc1ccc(OC(=O)OCC(C)C)c(Br)c1 276829 ZFGIQTSLNQZFEC-UHFFFAOYSA-N 287.153 3.929 0 50 CHAA COc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 341329 LNCXRUKSRYZIDP-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA Cc1ccc(OC(=O)c2ccccc2)cc1Br 393244 XWBMUYDFGTVGTJ-UHFFFAOYSA-N 291.144 3.977 0 50 CHAA CC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1 453587 OYLNWIWQWVSRTK-UHFFFAOYSA-N 297.851 3.832 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1C 454262 XEUIGMJTSUZOGL-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCOc1ccccc1NC(=O)Cc1ccc(C)c(C)c1 3472571 LZLAKFAQECOTFH-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2C)c(OC)c1 4599935 IMRHNYZGVDFEMG-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA C[C@@H]1CC(c2ccccc2)(c2ccccc2)C(=N)O1 4829982 LALCASFRVNYUKT-CYBMUJFWSA-N 251.329 3.759 0 50 CHAA CCc1ccc(CCC(=O)Nc2ccc(OC)cc2)cc1 8274666 CCJRNRJVFIQQJL-UHFFFAOYSA-N 283.371 3.829 0 50 CHAA CC[C@H](C)Oc1ccc(NC(=O)c2ccncc2)cc1 9207994 YCRNEIUQGZPZRX-LBPRGKRZSA-N 270.332 3.511 0 50 CHAA CC(C)[C@@H]1CCCN(C(=O)CO[C@H]2CCCC[C@H]2C)CC1 252516210 QNQKLJSOEBOSIJ-ZACQAIPSSA-N 295.467 3.866 0 50 CHAA CC[C@@H](C(=O)N1CCCC[C@H]1CC)c1ccccc1 1469231 DLCSJRBAJANQRR-HZPDHXFCSA-N 259.393 3.971 0 50 CHAA O=[S@](Cc1ccccc1)c1cccc2cccnc12 71765917 DLYMKPQNSHPXNO-IBGZPJMESA-N 267.353 3.543 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2F)CC1 75907434 JYTFREFXHAFMQV-UHFFFAOYSA-N 294.370 3.522 0 50 CHAA O=C(c1ccc(Cl)cc1)N(Cc1nccs1)C1CC1 74795881 FKKMLCNXFAAXAI-UHFFFAOYSA-N 292.791 3.601 0 50 CHAA O=C(Nc1cccnc1Cl)N1CCCCCCC1 49201596 RMXPEWOYEPKZOS-UHFFFAOYSA-N 267.760 3.533 0 50 CHAA COc1cccc(OC)c1-c1ccc2nccc(N)c2c1 426739684 HILBWFLFXNVBBM-UHFFFAOYSA-N 280.327 3.501 0 50 CHAA CCC[C@H](C)c1cn(Cc2ccc3cc[nH]c3c2)nn1 91625740 OHERTQTZGXZKIB-LBPRGKRZSA-N 268.364 3.711 0 50 CHAA CC(=O)Nc1cccc([C@H](C)N[C@@H](C)c2cccc(O)c2)c1 237524085 VMWUSECJBYMNOD-STQMWFEESA-N 298.386 3.762 0 50 CHAA C[C@@H](c1ccc(-c2ccccc2C(N)=O)cc1)N1CCCC1 534636353 DFNYLMIIYAYKPZ-AWEZNQCLSA-N 294.398 3.609 0 50 CHAA Oc1ccc(Cl)c(OCc2ccccc2)c1F 261494277 UAWKWDZRHUAJKP-UHFFFAOYSA-N 252.672 3.764 0 50 CHAA CC[C@@H](C)Cc1nc(-c2c(F)cccc2Cl)n[nH]1 670462993 WAZPJTYYPMHWFW-MRVPVSSYSA-N 267.735 3.853 0 50 CHAA Cc1nc(CN[C@H](c2ccccc2)c2ccco2)n(C)c1C 952985245 QXHBNGLUVKQDGM-GOSISDBHSA-N 295.386 3.509 0 50 CHAA CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 443566 WVJYGGQEAMITCH-AWNIVKPZSA-N 297.354 3.746 0 50 CHAA CCCCN(C)C(=O)c1cc(-c2cccc(Cl)c2)no1 499263596 WIOKTOFNFXLKGK-UHFFFAOYSA-N 292.766 3.867 0 50 CHAA CSCC(=O)N1CCC[C@@H](CCc2ccccc2C)C1 12597274 BFFVZUBMXDIQSX-HNNXBMFYSA-N 291.460 3.529 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1 13614020 WOLQLMIQURJWIJ-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA Cc1nc2cc(-c3ccc(CO)cc3)ccc2s1 1241558208 LGYWKAAFPCPELK-UHFFFAOYSA-N 255.342 3.764 0 50 CHAA CCOC(=O)c1cc2cc(F)cc(Br)c2o1 114867816 WSUAJFGQTMRKBQ-UHFFFAOYSA-N 287.084 3.511 0 50 CHAA Cc1nc2c(C(=O)OC[C@@]34CCCC[C@H]3C4)cccc2o1 2325823982 KMXARXJYDYYLLZ-SJCJKPOMSA-N 285.343 3.873 0 50 CHAA CCOc1ccccc1NC(=O)COc1ccccc1CC 131206 KVMLOGDKVHOAER-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA O=C(NCCC1=CCCCC1)c1cccc(Cl)c1 362346 VVUPBMCWHQEDTK-UHFFFAOYSA-N 263.768 3.960 0 50 CHAA CCn1c(C)nc2cc(C(=O)N(C)c3ccccc3)ccc21 829503 BRXCAKDDBAZTQJ-UHFFFAOYSA-N 293.370 3.641 0 50 CHAA CCOc1ccccc1NC(=O)CCCOc1ccccc1 1779432 VXWCHNDPARDHAF-UHFFFAOYSA-N 299.370 3.883 0 50 CHAA CC(=O)Oc1cccc(C(=O)Nc2ccccc2Cl)c1 4842268 DDQYSDKAFNMIEK-UHFFFAOYSA-N 289.718 3.518 0 50 CHAA COc1cc2c(cc1OC)CN(C1CCC(C)CC1)CC2 4989388 ONLQSTQNNRDBGB-UHFFFAOYSA-N 289.419 3.641 0 50 CHAA CC(C)Oc1ccccc1NC(=O)Cc1ccccc1 10683932 IGFCAORSFVXCSC-UHFFFAOYSA-N 269.344 3.655 0 50 CHAA Cc1cc([C@@H](C(=O)O)N2CCCCCCC2)ccc1F 55060961 OZWKLDWREKFZDU-HNNXBMFYSA-N 279.355 3.526 0 50 CHAA FC(F)C(F)(F)Oc1ccccc1Br 2243408 QBGSEHUUSPUFTH-UHFFFAOYSA-N 273.023 3.686 0 50 CHAA biogenic,in-vitro COc1ccccc1[C@H](C)NC(=O)O[C@@H](C)CC(C)C 241316799 LUYRNTIFVQXGMD-STQMWFEESA-N 279.380 3.917 0 50 CHAA Clc1ccc(NCc2cnc3cnccn23)cc1Cl 170603486 SIKAHQDXHCMFAM-UHFFFAOYSA-N 293.157 3.648 0 50 CHAA c1ccc(-c2nc(CO[C@@H]3CCCc4c[nH]nc43)co2)cc1 190165722 CLJHWFUTBULGLP-OAHLLOKOSA-N 295.342 3.659 0 50 CHAA C[C@H](CCc1ccco1)NCc1nc2ccccc2o1 679445335 YFWXGEGHRXYEFN-GFCCVEGCSA-N 270.332 3.532 0 50 CHAA CC[C@H]1C[C@@H](O)CCN1Cc1c(C)ccc2ccccc12 1772702995 FOAJXDBYQLFSSE-IRXDYDNUSA-N 283.415 3.884 0 50 CHAA Cc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)nc1 13331301 KSNAYTZMTMSSES-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA CCOP(=O)(OCC)[C@@H](N(C)C)P(=O)(CC)CC 19300352 ALXQZRPBIXDZSY-NSHDSACASA-N 299.288 3.501 0 50 CHAA Cc1cc2c(Br)ccnc2cc1Cl 162176474 PABPICITTJOLSO-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA Cc1nc2ccc(F)cc2c(O)c1CN1CCC[C@H](C)C1 8717117 QNCSYIWJDHAUIC-NSHDSACASA-N 288.366 3.620 0 50 CHAA O=c1c(Cl)cncn1Cc1ccc(C2CCCC2)cc1 2325864401 NMWGCJNBEHXNPJ-UHFFFAOYSA-N 288.778 3.603 0 50 CHAA Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)O 84344 OQMMFJJOGGBCJC-QMMMGPOBSA-N 253.754 3.825 0 50 CHAA Cc1cccc(OCC(=O)Nc2cccc(C)c2C)c1 298966 JUXMJOMPIKAKHK-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA COc1ccccc1C(=O)Nc1nc2c(C)cccc2s1 383612 OJOWYWOQKFAKPU-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA CCN(CC)c1ccc(NC(=O)Cc2ccccc2)cc1 441586 ZSTJCANYGOLXEI-UHFFFAOYSA-N 282.387 3.714 0 50 CHAA CCCCNCCCOc1cc(C)ccc1Cl 2930794 VRILIBFLXLWQRW-UHFFFAOYSA-N 255.789 3.807 0 50 CHAA Cc1ccc(C)c2c1CC[C@@]13CC=CC[C@]21COC3 101037656 JKFOXPBVTPANDP-MSOLQXFVSA-N 254.373 3.854 0 50 CHAA COc1ccccc1/C=C/CN(C)CCc1ccccc1 8675638 GFAKSDPNSJXBHK-XYOKQWHBSA-N 281.399 3.883 0 50 CHAA COc1ccc(/C=C/c2cc(C(F)(F)F)[nH]n2)cc1 8973302 IPFOYDDPKQTVGN-GORDUTHDSA-N 268.238 3.608 0 50 CHAA C[C@@H](NC(=O)Nc1ccc(F)cc1F)[C@H]1C[C@H]2CC[C@H]1C2 101807139 ZKRCVTUYFNGYLD-MPPDQPJWSA-N 294.345 3.911 0 50 CHAA Fc1ccc(-c2nc3c(cnn3C3CCCC3)[nH]2)cc1 20207180 VXRVDURTJRNKKP-UHFFFAOYSA-N 270.311 3.681 0 50 CHAA Cc1nn(-c2ccccc2)c(C)c1Cc1ccc(O)cc1 1390850 OGWWPFKGGKBQIC-UHFFFAOYSA-N 278.355 3.786 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)c1nc2ccccc2[nH]1 33004195 JZMXOUYDRJFYRS-SNVBAGLBSA-N 256.280 3.842 0 50 CHAA CCn1cc(CN2CCCC[C@@H]2c2cccc(OC)c2)cn1 72430814 KSAGROCOYNLNJM-GOSISDBHSA-N 299.418 3.639 0 50 CHAA O=C1[C@H]2CCC[C@H]1[C@]1(O)CCCC[C@H]1[C@@H]2c1ccccc1 229989136 HRLRAZZTFFAGBS-NRUGXNMXSA-N 284.399 3.691 0 50 CHAA biogenic Cc1sc(Nc2ccc(Cl)cc2)nc1C(=O)O 137199537 YRZREWCNYAKLPE-UHFFFAOYSA-N 268.725 3.547 0 50 CHAA Cc1cc(C)n(-c2nc3ccc(Cl)cc3s2)n1 196516899 BRDXUYGQEXIPDE-UHFFFAOYSA-N 263.753 3.752 0 50 CHAA Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 98208168 PNMYJIOQIAEYQL-UHFFFAOYSA-N 295.173 3.607 0 50 CHAA in-vitro C[C@@H](CC(=O)N(C)[C@H](C)c1ccncc1)c1ccccc1 299275523 KTMHWIFTYWVCBZ-LSDHHAIUSA-N 282.387 3.795 0 50 CHAA CC(C)Oc1ccnc(CSCC[C@@H]2CCOC2)c1 1328627793 KYHAAMVKXBFPEN-ZDUSSCGKSA-N 281.421 3.529 0 50 CHAA Cc1nc(CNCc2ccc(-c3ccccn3)cc2)cs1 952868017 WKNPXUZLIUKXFH-UHFFFAOYSA-N 295.411 3.803 0 50 CHAA Fc1ccc2nc(C3CCN(Cc4ccoc4)CC3)[nH]c2c1 952985911 IPTPJHMAXVDPDL-UHFFFAOYSA-N 299.349 3.675 0 50 CHAA C[C@@H]1CCCC[C@@H]1CC(=O)Nc1c[nH]nc1C(F)(F)F 1471838661 RCYMZHYNPURXKZ-RKDXNWHRSA-N 289.301 3.583 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)N1CCCCCC1 6698481 VJQXVQDZXSRKKR-UHFFFAOYSA-N 270.735 3.887 0 50 CHAA Cc1ccc(C)c(-c2n[nH]cc2CN2C[C@@H]3C[C@]3(C)C2)c1 1772811729 XMHWKUOFDANDBI-MAUKXSAKSA-N 281.403 3.535 0 50 CHAA CN(C)C(=O)c1cccc(-c2ccccc2Cl)c1 1222431799 RCOYCHRPHJYMQP-UHFFFAOYSA-N 259.736 3.709 0 50 CHAA CC(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 13954774 CQSZEIQNZJTKQT-UHFFFAOYSA-N 266.300 3.762 0 50 CHAA Cc1nc2ccc(Oc3ccc4nc(C)[nH]c4c3)cc2[nH]1 18124893 KAWQLCTZUCAILB-UHFFFAOYSA-N 278.315 3.848 0 50 CHAA COC(=O)c1c(N)sc(C(C)C)c1-c1ccccc1 19985513 SWNFHOYZKULNLB-UHFFFAOYSA-N 275.373 3.907 0 50 CHAA CC(=O)c1ccnc(-c2ccc3sc(C)nc3c2)c1 1875249227 MVYRCKNYFLDYNC-UHFFFAOYSA-N 268.341 3.869 0 50 CHAA CCc1ccc([C@H](C)OC(=O)c2ccccc2C(=O)O)cc1 5045464 PLYOFYDFIQEUKM-LBPRGKRZSA-N 298.338 3.865 0 50 CHAA CC[C@H](C)CCC(=O)NCc1cccc(-c2cnn(C)c2)c1 376128487 JPQRQRAYKKZYAM-AWEZNQCLSA-N 299.418 3.530 0 50 CHAA CCN(CC)c1ccc(N[C@H]2CCCc3cccnc32)cn1 387732140 ODEUYYLWVLQKCN-INIZCTEOSA-N 296.418 3.812 0 50 CHAA CCC[C@@H](C)N(C)C(=O)[C@@H](OC)c1ccccc1Cl 1875347735 WVSXAXLVIRAGHN-RISCZKNCSA-N 283.799 3.675 0 50 CHAA Fc1cccc(CN[C@@H]2Cc3ccc(Cl)cc3C2)c1 149495622 FWBDGLOFJJOWIU-MRXNPFEDSA-N 275.754 3.736 0 50 CHAA O=C(NCc1ccccc1)c1cccc2ccccc12 28394 BLJPNWILUJTDPJ-UHFFFAOYSA-N 261.324 3.770 0 50 CHAA COc1nnc(-c2ccc(Cl)cc2)c2ccccc12 367400 DWDZXUBJENYXQG-UHFFFAOYSA-N 270.719 3.959 0 50 CHAA COC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12 372285 QMGLTKRRMVPVFI-UHFFFAOYSA-N 293.322 3.697 0 50 CHAA Cc1cc(=O)oc2ccc(OCc3ccccc3)cc12 449621 QYPOZUXIDCXIRL-UHFFFAOYSA-N 266.296 3.680 0 50 CHAA CC(C)C(NC(=O)c1cccc(Cl)c1)C(C)C 453644 AVOCADVNRXEJKY-UHFFFAOYSA-N 253.773 3.750 0 50 CHAA CCOC(=O)c1sc(Nc2ccc(F)cc2)nc1C 528579 AIWIKAAAKLNKJJ-UHFFFAOYSA-N 280.324 3.511 0 50 CHAA Cc1ccc(C(=O)NCCc2ccccc2)cc1Cl 859509 FZBVRUKHPLRJSI-UHFFFAOYSA-N 273.763 3.621 0 50 CHAA O=C(C[C@H](C(=O)O)c1cccc(Cl)c1)c1ccccc1 1397567 JPDTZXQICAHODL-AWEZNQCLSA-N 288.730 3.781 0 50 CHAA FC(F)(F)c1cc(C(F)(F)F)n(-c2ccccc2)n1 2526349 IYNLHYNHSRWJHI-UHFFFAOYSA-N 280.171 3.910 0 50 CHAA CCCC[C@@H](CC)COc1cc(C=O)c(OC)cc1C=O 2585398 UORXCQDFXKKDOV-CYBMUJFWSA-N 292.375 3.915 0 50 CHAA COc1ccccc1OCCCCN(C)Cc1ccccc1 3002212 YNELOVYDYFPJBN-UHFFFAOYSA-N 299.414 3.986 0 50 CHAA O=S(=O)(c1ccccc1)N(C1CCCC1)C1CCCC1 4020005 VPGFGFYCQRAFFD-UHFFFAOYSA-N 293.432 3.563 0 50 CHAA CC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1 4090306 RAJHRQAZCZADTA-UHFFFAOYSA-N 290.628 3.611 0 50 CHAA Cc1ccc(-n2c(CC(C)C)nc3ccccc3c2=O)cc1 4724947 LHPNDVPGXFCQMQ-UHFFFAOYSA-N 292.382 3.893 0 50 CHAA Cc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 6152042 BKYPLDLAXANRRQ-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA Cc1ccc2c(NC(=O)COc3ccccc3)cccc2n1 6703068 CCMWAVYZGGLTAB-UHFFFAOYSA-N 292.338 3.561 0 50 CHAA COc1ccc(NC(=O)CSc2ccccc2)c(C)c1 8362569 FGIKZHXMIYJXNJ-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA CC[C@@H]1CCCN1C(=O)CCn1c(C)cc2ccccc21 55357805 QFJKVZFZVSMDNR-MRXNPFEDSA-N 284.403 3.741 0 50 CHAA O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1 6220611 PELFHXGDUZRKCG-UHFFFAOYSA-N 288.155 3.807 0 50 CHAA CCCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1 33946209 YOSQVMGMENUCDX-MRXNPFEDSA-N 259.393 3.832 0 50 CHAA in-vitro COc1ccc(-c2nc(C)nc3onc(C)c23)cc1Cl 215984536 HKPIEMITCFJJOS-UHFFFAOYSA-N 289.722 3.564 0 50 CHAA Oc1nc([C@H]2CCC(F)(F)C2)nc2sc3c(c12)CCC3 241869070 SUEVBKYZVVXLLQ-ZETCQYMHSA-N 296.342 3.788 0 50 CHAA COc1ccc(-c2ccc(C(=O)N3CCC3)cc2)cc1C 426563134 KOSOXNDHNSABIA-UHFFFAOYSA-N 281.355 3.517 0 50 CHAA Cc1cccc(Cn2nc(C3CC3)nc2-c2cccnc2)c1 91933306 KXMVKJJHIPNXER-UHFFFAOYSA-N 290.370 3.574 0 50 CHAA Cc1ccc(SCCCN(C)C(=O)[C@H]2CC23CC3)cc1 97413416 TURZLWOVKWYRTB-OAHLLOKOSA-N 289.444 3.736 0 50 CHAA CC[C@H]1C=CCN1Cc1cccc2c1ccn2CC 952860417 PJTPPJWSEUBTDS-HNNXBMFYSA-N 254.377 3.812 0 50 CHAA COc1cccc2c(Cl)cc(C(F)(F)F)nc12 2531033 CIUAHBMLDPHHPA-UHFFFAOYSA-N 261.630 3.916 0 50 CHAA in-vitro CCc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1 18189279 OUWOUICAXVWGOV-UHFFFAOYSA-N 295.386 3.938 0 50 CHAA Oc1cccc(CN2CCC(Cc3ccccc3)CC2)c1 199371 HEDRMZYUAVIIHC-UHFFFAOYSA-N 281.399 3.847 0 50 CHAA CC[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1 3124331 BEQJCLACNHESOR-QMMMGPOBSA-N 260.259 3.625 0 50 CHAA CC(C)Cn1c([C@H](O)c2ccccc2)nc2ccccc21 6753102 WTMMEAZWQXGTLL-QGZVFWFLSA-N 280.371 3.774 0 50 CHAA Cn1cc(/C=C/c2ccc3cccnc3n2)c(C(C)(C)C)n1 871073708 CZLPENDQICJSTC-CSKARUKUSA-N 292.386 3.831 0 50 CHAA O=C(O)c1cnc2c(C(F)(F)F)cccc2c1Cl 1857796576 GWCLTMODXRUSNZ-UHFFFAOYSA-N 275.613 3.605 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2[C@H]3C=CCCCC[C@@H]23)cc1 17917548 UENRIPSOQAGGJQ-ARFHVFGLSA-N 255.361 3.926 0 50 CHAA C[C@@](O)(CNCc1ccc2c(c1)CCCC2)C1CCCC1 2325841800 GOOZMLGDLMKMCL-LJQANCHMSA-N 287.447 3.596 0 50 CHAA CC[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 30554 IZPZDUUHDLGOTM-INIZCTEOSA-N 283.371 3.505 0 50 CHAA biogenic COc1ccccc1C(=O)Nc1ccc(C)cc1C 123520 VPRUZDWPVMGHAG-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CCOc1ccccc1NC(=O)c1ccccc1Cl 271556 HCVDSRIMWPYNSE-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA COc1ccc(C(=O)Oc2cc(C)ccc2C)cc1 363498 GVKHOOLEEJKREZ-UHFFFAOYSA-N 256.301 3.531 0 50 CHAA CC[C@H](C)Sc1nnc2c3ccccc3n(CC)c2n1 462963 CUDZBINMNMFKOA-JTQLQIEISA-N 286.404 3.890 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(C)cc3)n2)cc1 732369 IULSGBRCLDRMNN-UHFFFAOYSA-N 292.338 3.854 0 50 CHAA Cc1oc2c(C)c(O)ccc2c(=O)c1-c1ccccc1 2576210 WZQQSYMJMNJLEN-UHFFFAOYSA-N 266.296 3.782 0 50 CHAA COc1ccc(CCNCc2cc(C)c(OC)cc2C)cc1 4996725 JPXTXFJZXUXDCJ-UHFFFAOYSA-N 299.414 3.653 0 50 CHAA Cc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)c(C)c1 100020638 DDPIMPBJCGJBGZ-UHFFFAOYSA-N 288.397 3.727 0 50 CHAA Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1 1397696 BCRGADIVYUGOKJ-HNNXBMFYSA-N 298.773 3.656 0 50 CHAA COc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1 4050697 IDCLZCHBTCKTCE-UHFFFAOYSA-N 267.284 3.706 0 50 CHAA CC(=O)c1c[nH]c2ccc(OCc3ccccc3)cc12 37625283 OFSRUDXIZVZVAD-UHFFFAOYSA-N 265.312 3.950 0 50 CHAA C[C@@H](CCc1ccccc1)NCc1cnc(Cl)s1 5720679 OIWOVKUIMUZSTC-NSHDSACASA-N 280.824 3.907 0 50 CHAA S=C(NCc1ccccc1)NCc1cccc(Cl)c1 6332841 JGLACVXXERINCP-UHFFFAOYSA-N 290.819 3.504 0 50 CHAA CC(C)c1nc2c(Cl)cc(C(F)(F)F)cn2c1C=O 49597395 GTBROKIFBYQVOG-UHFFFAOYSA-N 290.672 3.942 0 50 CHAA Cc1ccc([C@@H]2CC(=O)c3nc(-c4ccccc4)[nH]c3C2)o1 95117773 NFPNFEIKQVQLII-ZDUSSCGKSA-N 292.338 3.891 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1[C@H](O)C[C@H]3CCCC[C@]3(C)[C@@H]1C[C@H]2O 257346171 TUAKQCBZMOACQA-AVNVQCJHSA-N 292.463 3.751 0 50 CHAA CSc1cccc(CN(C)CCN2CCCC[C@@H]2C)c1 1506402828 PXWYNQFNFTWSRB-HNNXBMFYSA-N 292.492 3.715 0 50 CHAA COc1cc(C(=O)O)c(Cl)cc1OCc1ccccc1 218295033 VOOZAKWAAUVFCO-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA O=C(c1ccc(Br)cc1)c1cccc(F)c1 11631586 CYPWUNBAFWFNPX-UHFFFAOYSA-N 279.108 3.819 0 50 CHAA in-vitro COc1ccccc1[C@@H]1SCCN1c1ccccc1 19928022 JFYVPRJHDUYHAK-INIZCTEOSA-N 271.385 3.947 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2ccc(O)cc2)CC1 16697200 CUUQNEXFGPWNPJ-UHFFFAOYSA-N 277.364 3.507 0 50 CHAA in-vitro O=C(c1nc(-c2ccccc2)cs1)N1CC[C@H]1CC1CC1 2325797043 YXWOYDUIJUIEFY-AWEZNQCLSA-N 298.411 3.825 0 50 CHAA CCc1nn(C)cc1N[C@H](CC)c1ccc(C)cc1 225877458 IBNGNMRPEUEWLK-CQSZACIVSA-N 257.381 3.854 0 50 CHAA C[C@H](NC(=O)C1CCCC1)c1ccc(Cl)cc1 307264 XSIDFPOKGXPQOS-JTQLQIEISA-N 251.757 3.707 0 50 CHAA O=Cc1c(Br)cc(F)c2ccccc12 148794748 RMBKUEIUVUVJNB-UHFFFAOYSA-N 253.070 3.554 0 50 CHAA Cc1ccc2oc(C(=O)NCc3ccccc3)c(C)c2c1 449264 QETYLMUXWDYCTD-UHFFFAOYSA-N 279.339 3.980 0 50 CHAA Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccncc1)N2 802987 YZFLWQYXBOQANK-JQFCIGGWSA-N 266.344 3.634 0 50 CHAA CCCSCc1ccc2oc(C(=O)O)cc2c1 2327001 MXRWBLUUBRISOS-UHFFFAOYSA-N 250.319 3.774 0 50 CHAA CCCCN(CCCC)C(=O)[C@H](C)Oc1ccccc1 2739364 WIYXDDBIDRKHHW-HNNXBMFYSA-N 277.408 3.883 0 50 CHAA Cc1cc(OC(=O)c2ccccc2)c2c(C)cc(=O)oc2c1 4807100 JBLGNZODXURXBG-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(F)cc2C)cc1 6731303 KFDGHJCCYJOLRX-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA COc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 7944482 CBOQJOSZTVDKPN-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CC(C)COc1ccccc1C(=O)NC1CCCCC1 8073717 MKUKANBHAIMXFP-UHFFFAOYSA-N 275.392 3.784 0 50 CHAA CC(=O)c1cccc(NC(=O)CCc2ccccc2F)c1 8268942 ASABEEZSMRNQHI-UHFFFAOYSA-N 285.318 3.600 0 50 CHAA Cc1ccnc([C@@H](NC2Cc3ccccc3C2)C2CC2)c1 65373018 YBEJMGHHHIKWPR-IBGZPJMESA-N 278.399 3.598 0 50 CHAA CCCc1cnc(C)nc1-c1cccc(C(C)=O)c1 67673201 GENMYBBATAFBEZ-UHFFFAOYSA-N 254.333 3.607 0 50 CHAA O=C(c1ccccc1)c1ccc2[nH]c(-c3ccncc3)nc2c1 5323432 ADPCOYPKXNCUOK-UHFFFAOYSA-N 299.333 3.856 0 50 CHAA OC1=NC(=S)S/C1=C/c1ccc2c(c1)CCC2 71772729 ROCIADGTJMKUEL-YRNVUSSQSA-N 261.371 3.504 0 50 CHAA CC[C@H](NC1CC(C)(c2ccccc2)C1)[C@@H]1CCCO1 253424811 KYAICWIVWVWVMJ-SAGYGOJTSA-N 273.420 3.654 0 50 CHAA C[C@]12CCCN1c1ccccc1C(=O)N2Cc1ccccc1 71375410 AGGZNHZDPVJPAL-IBGZPJMESA-N 292.382 3.659 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@H]1C[C@@H]1c1ccccc1 263490629 ILBXARWLMOXZGW-PNKHAZJDSA-N 299.414 3.508 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@@H](O)[C@H]2O 257346364 YSIYIHBXKQHUCK-KSEAKCCNSA-N 292.463 3.751 0 50 CHAA CSC[C@@H](C)c1nc([C@@H]2CC(C)(C)OC2(C)C)no1 1616041355 PEZQTVIWAGJICS-ZJUUUORDSA-N 284.425 3.597 0 50 CHAA Cc1cc(C)c(NC(=O)c2ccncc2)c(Cl)c1 145401 JYMMKMSEJWIAAR-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA C[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)cc1 410205 YDRHSGATSBKWAN-NSCUHMNNSA-N 265.163 3.988 0 50 CHAA FC(F)(F)c1cccc(NC(=S)N2CCCCC2)c1 2813936 OGKWTMYAUYKZTI-UHFFFAOYSA-N 288.338 3.888 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccccc2Cl)o1 441610 JQIRPYQJKRKKQH-CMDGGOBGSA-N 261.708 3.893 0 50 CHAA Cc1cnc([C@H](C)Nc2ccc(Cl)c(F)c2)o1 336469587 ZILINNGDRKCUBR-QMMMGPOBSA-N 254.692 3.949 0 50 CHAA COc1ccc(C2=NO[C@@H](c3ccc(OC)cc3)C2)cc1 5640179 DIMSUUHVHWLUDT-QGZVFWFLSA-N 283.327 3.570 0 50 CHAA C[C@@H](O)c1nc2ccccc2n1CCCOc1ccccc1 12383965 LSVPRYVUYUWUNV-CQSZACIVSA-N 296.370 3.559 0 50 CHAA Fc1ccccc1CNCCc1c[nH]c2ccccc12 19720612 FFGOXYDHQFDUBS-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA biogenic Cc1cc([C@@H]2CCCN2C(=O)C2CCCCCC2)on1 334164378 ADCLNAAAKOKRPI-AWEZNQCLSA-N 276.380 3.617 0 50 CHAA Cc1cscc1NC(=O)N[C@H](c1ccncc1)C1CC1 930503350 QJGVEBHFHDKCEG-AWEZNQCLSA-N 287.388 3.724 0 50 CHAA COC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13327575 ULQHPFBXYQDHAQ-UHFFFAOYSA-N 287.159 3.903 0 50 CHAA C[C@H](c1ccccc1)n1c(CCCO)nc2ccccc21 12383931 IXKDNEGPEZPGGZ-CQSZACIVSA-N 280.371 3.571 0 50 CHAA Cc1ccccc1C[C@@H](NC[C@@H](CO)CC(C)C)C1CC1 2325710822 PZWXOXBGVDWBCP-QFBILLFUSA-N 289.463 3.560 0 50 CHAA C[C@@H]1CCCC[C@H]1CCNC(=O)NC[C@@H]1CC2CC1C2 2325842928 NCILISUKLKQGHB-JEXVJZPNSA-N 278.440 3.548 0 50 CHAA CCC(C)(C)CCNC(=O)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 2325880188 XZZJSZOLLFKFSI-GVRJEKJASA-N 292.467 3.937 0 50 CHAA Cc1ccc(C(C)C)c(OCC(=O)n2nc(C)cc2C)c1 38536 JYRVZTVKLPUPED-UHFFFAOYSA-N 286.375 3.651 0 50 CHAA CCOc1cc(CNc2ccccc2)ccc1OC 263337 CUELNQLPVIDFLE-UHFFFAOYSA-N 257.333 3.706 0 50 CHAA Clc1ccccc1CN1C2=NCCCN2c2ccccc21 274226 IYOKDDICPRJDBD-UHFFFAOYSA-N 297.789 3.926 0 50 CHAA CC(C)CC(=O)Nc1nc(-c2ccc(F)cc2)cs1 377165 VJBVCUKLMCRKLH-UHFFFAOYSA-N 278.352 3.934 0 50 CHAA COc1ccc(NC(=O)Oc2c(C)cccc2C)cc1 401553 VWOVCEHEQICGGW-UHFFFAOYSA-N 271.316 3.923 0 50 CHAA CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)OC)C1 432974 LPKSLOJMDBPGDS-SECBINFHSA-N 281.421 3.658 0 50 CHAA C[C@H](Sc1ccccc1)C(=O)Nc1ccccc1F 613054 BZAWRIJNDYWDRQ-NSHDSACASA-N 275.348 3.945 0 50 CHAA Cc1cc(OCc2ccc(C(=O)O)o2)cc(C)c1Cl 2521389 PKAGAGHZBLSWLS-UHFFFAOYSA-N 280.707 3.827 0 50 CHAA Cc1cc(C)c(OCC(=O)Nc2ccccc2)cc1C 4868623 IEUKGCZFOQDAOC-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccc(C)c(Cl)c1 7940744 DSCQLMNCVRSJTG-UHFFFAOYSA-N 278.739 3.760 0 50 CHAA CC(C)Oc1ccccc1NC(=O)NC1CCCCC1 10683956 PWGINKOYUCMUGA-UHFFFAOYSA-N 276.380 3.928 0 50 CHAA C[C@@H](Cc1ccccc1)C(=O)N1CCc2sccc2C1 112002771 HLBYCFJQJUFZQK-ZDUSSCGKSA-N 285.412 3.512 0 50 CHAA C[C@@H](NCc1ccc2c(c1)COC2)c1ccncc1Cl 421830656 BWGKILMGBQGBAT-LLVKDONJSA-N 288.778 3.616 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@H](C)Cc1ccccn1 65531745 JYLLYGCUNMLEOS-ATGUSINASA-N 270.376 3.641 0 50 CHAA c1ccc2c3c([nH]c2c1)[C@H](c1nc(C2CC2)n[nH]1)CCC3 67821652 RAQSTZLIADYJOV-CYBMUJFWSA-N 278.359 3.632 0 50 CHAA CCc1[nH]c2c(CNc3cnccn3)cc(F)cc2c1C 71767868 YTBZHBKQAXBMPI-UHFFFAOYSA-N 284.338 3.580 0 50 CHAA C[C@@H]1CCCC[C@@H]1OCC(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C 240534573 GOQOGUJRLNXIPV-NRKLIOEPSA-N 293.451 3.761 0 50 CHAA CN(Cc1cc(-c2cccnc2)no1)C[C@H]1CC=CCC1 77287596 XEPPTQCOXBVISK-AWEZNQCLSA-N 283.375 3.525 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(F)cc1F 71283495 CFFSETCIJOOWQP-NSHDSACASA-N 291.301 3.866 0 50 CHAA Cc1nc(C23CC4CC(CC(C4)C2)C3)sc1C(=O)O 98042883 GQVDXTCTMCYLQZ-UHFFFAOYSA-N 277.389 3.618 0 50 CHAA c1cc(C2CCCC2)sc1CN1C[C@H]2CC[C@@H](C1)NC2 97259155 KFFMSPHEUQOQHL-ZFWWWQNUSA-N 290.476 3.590 0 50 CHAA Cc1ccc(C)c(CC(=O)N2CCC[C@H](C(C)C)C2)c1 622542233 VUSVXNVWHRCQLG-INIZCTEOSA-N 273.420 3.741 0 50 CHAA Cc1ncccc1C(=O)N[C@@H]1CCCC12CCCCC2 622901638 IOCRXBNOAUOZMW-OAHLLOKOSA-N 272.392 3.623 0 50 CHAA O=C(CC1(n2cccc2)CCCCC1)Nc1ccc(O)cc1 253403511 HFKKSINZJNPUMS-UHFFFAOYSA-N 298.386 3.882 0 50 CHAA Cc1nc(-c2nc(-c3ccco3)nn2C(C)(C)C)cs1 825318608 JTSYCXFNQDADOU-UHFFFAOYSA-N 288.376 3.725 0 50 CHAA COC[C@@H](NCc1ccc(Cl)cc1F)c1ccco1 189185486 ADRSIWGSYDMRLH-CYBMUJFWSA-N 283.730 3.549 0 50 CHAA CCN(Cc1ccc(Cl)s1)Cc1occc1C(=O)O 652377027 SFBACRSCHONISK-UHFFFAOYSA-N 299.779 3.715 0 50 CHAA Cc1cc(C)c(-c2nc(CC(C)C)nn2C(C)C)cn1 1857667718 BCAZEIBURXPWOB-UHFFFAOYSA-N 272.396 3.736 0 50 CHAA COc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 6740979 BGYGCIXUYSWUHT-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA COc1ccc(NC(=O)CCC2CCCC2)c(C)c1 13326916 XBZFFLRANOCHCG-UHFFFAOYSA-N 261.365 3.913 0 50 CHAA FC1(Cc2ccc(Cl)c(Cl)c2)CCNCC1 163266928 KUQBUEFJWQBITF-UHFFFAOYSA-N 262.155 3.628 0 50 CHAA Cc1cnnc(N2CCC(Cc3ccc(F)cc3)CC2)c1C 1857670235 CEZMXDADXHJLEF-UHFFFAOYSA-N 299.393 3.692 0 50 CHAA Cc1cc(C)c2c(CC(=O)NCc3ccco3)coc2c1 1051251 LNYUKGHIHVBWDO-UHFFFAOYSA-N 283.327 3.502 0 50 CHAA Cc1ccc(-c2ccc([C@@H](N)C3CCC3)cc2)cn1 863700762 UWXNGQSWTGAKHN-KRWDZBQOSA-N 252.361 3.857 0 50 CHAA Cc1ccc(C(=O)O)nc1-c1cccc2ccccc12 1875332185 NBYLPKUJRYGSMZ-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA C=CC(=O)N(C)[C@H](c1ccc(Cl)cc1)C(F)(F)F 1875366574 YELLGUBNNDMHLP-LLVKDONJSA-N 277.673 3.588 0 50 CHAA COc1cccc([C@H](O)c2nc3ccccc3n2C(C)C)c1 84601 VGVXZFNDIGNHSS-KRWDZBQOSA-N 296.370 3.708 0 50 CHAA Fc1ccc(F)c(OC(F)(F)F)c1Br 306174295 UYOCYKNSAQMZHG-UHFFFAOYSA-N 276.986 3.626 0 50 CHAA CC[C@H](C(=O)Nc1cccc(C)n1)c1ccccc1 30790 KXEYSPHECILBQN-AWEZNQCLSA-N 254.333 3.522 0 50 CHAA CN(C(=O)c1ccccc1Cl)C1CCCCC1 63687 HFBMDIULZYYHMK-UHFFFAOYSA-N 251.757 3.745 0 50 CHAA CC[C@@H](C)Nc1ncnc2sc3c(c12)CCCC3 116794 FNEVQNKBTZENSN-SECBINFHSA-N 261.394 3.781 0 50 CHAA Cc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1C 149235 MHGNTWUGUNDWNI-UHFFFAOYSA-N 270.357 3.577 0 50 CHAA Cc1cccc(N2CCN(c3cccc(C)c3)C2)c1 353582 HZAGCWOHUAATOL-UHFFFAOYSA-N 252.361 3.588 0 50 CHAA CSc1ccc(Nc2cccc(-n3cccn3)c2)nc1 2356152329 YZHFJKVVXXIJIC-UHFFFAOYSA-N 282.372 3.733 0 50 CHAA CCCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 2969002 WHYNEMPNHGSVNO-UHFFFAOYSA-N 297.354 3.930 0 50 CHAA COc1ccc(CC[C@@H](C)NCc2ccc(OC)cc2)cc1 4989531 WXDYBOQYGRPRJT-OAHLLOKOSA-N 299.414 3.815 0 50 CHAA Cc1noc(C)c1C(=O)N[C@H]1CCCC[C@@H]1C(C)(C)C 6698666 WDTUBYVTOTWKOA-STQMWFEESA-N 278.396 3.626 0 50 CHAA Cc1ccc(Nc2nc(C)c3c(n2)C[C@H](C)CC3=O)c(C)c1 9088582 BHWZWQFQVIZWMF-NSHDSACASA-N 295.386 3.910 0 50 CHAA COc1nccnc1-c1ccc([C@H](C)N2CCCCC2)cc1 65489725 DTVUQVLKOBWZKQ-AWEZNQCLSA-N 297.402 3.699 0 50 CHAA Cc1ccc(OCC(=O)N[C@H](C)c2ccc(C)cc2C)cc1 2763965 IJCHAUYFUDZDHM-MRXNPFEDSA-N 297.398 3.868 0 50 CHAA Cc1cccc(CN2CCCC[C@H]2CCc2ccccn2)n1 215800368 YZMTYPLJNLWPEV-IBGZPJMESA-N 295.430 3.772 0 50 CHAA Cc1cc(C)cc([C@@H](N)[C@H](N)c2cc(C)cc(C)c2)c1 34050830 POWCVEXEFGJWNW-QZTJIDSGSA-N 268.404 3.620 0 50 CHAA CC(C)C1=NN(c2cccc(Cl)c2Cl)C(=O)C1 607716377 VTOZSVNDLVLFGR-UHFFFAOYSA-N 271.147 3.742 0 50 CHAA COc1ccc(-c2cc(C(C)C)nc(C)n2)c(OC)c1 97660427 ZILAZCOZPGKDEP-UHFFFAOYSA-N 272.348 3.593 0 50 CHAA COc1ccc(Cl)cc1-c1cnc(C)c(N)c1C 952980264 PABJSRXKVUBCND-UHFFFAOYSA-N 262.740 3.610 0 50 CHAA C[C@H](N[C@H]1C[C@H](C)N(C2CC2)C1)c1cc2c(s1)CCC2 166286487 COGVIGNXRLVBQL-OBJOEFQTSA-N 290.476 3.513 0 50 CHAA Cc1ccc(OCCn2cnc3ccccc32)c(C)c1 618172 IQIRZGRHIGOZOJ-UHFFFAOYSA-N 266.344 3.732 0 50 CHAA CC[C@@H]1CCC[C@@H]1N[C@H](C)C(=O)Nc1ccc(C)cc1C 225420678 PZTJABGYETUPEC-INMHGKMJSA-N 288.435 3.799 0 50 CHAA CC(C)(C)OC(=O)Nc1cc2ccccc2cc1C(=O)O 2583039 PPCLHPCNVVTJAE-UHFFFAOYSA-N 287.315 3.885 0 50 CHAA in-vitro CCCC(=O)N1CCC[C@H](n2c(CC)nc3ccccc32)C1 776572612 YIYYAGMPYIVPNM-AWEZNQCLSA-N 299.418 3.562 0 50 CHAA COCc1nc([C@H]2CCCC23CC3)n(-c2cccc(C)c2)n1 1875347137 IKECGYGWLHVREV-OAHLLOKOSA-N 297.402 3.770 0 50 CHAA C=CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)OC1(C)C 1875374769 DNUZOGIGMUAPEX-OAHLLOKOSA-N 287.403 3.547 0 50 CHAA Cc1ncsc1CN[C@@H](C)CC[C@@H]1CC1(Cl)Cl 888098625 LYWUKFHPZQCABQ-WCBMZHEXSA-N 293.263 3.904 0 50 CHAA C[C@H](CCOCc1ccccc1)Nc1ncncc1Cl 340961409 IHOWZJKUBAGIOT-GFCCVEGCSA-N 291.782 3.537 0 50 CHAA O=Cc1cc(Cl)ccc1OC(=O)c1ccc(F)cc1 309881 KZXOOBUKMWMNCI-UHFFFAOYSA-N 278.666 3.511 0 50 CHAA CCc1nnc(CN2C[C@@H](C)CC[C@@H]2c2cccc(C)c2)o1 2325799778 XELFPKWNMLAAIG-GOEBONIOSA-N 299.418 3.914 0 50 CHAA CCc1cscc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1 2325840882 VTVNTAMYXVFFDQ-UHFFFAOYSA-N 292.404 3.561 0 50 CHAA CCc1cccc(C)c1NC(=O)COc1ccc(C)cc1 128365 SFMVVEJYTNNTAA-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA O=C1CS[C@H](c2ccccc2F)N1c1ccccc1 179900 BIJMVHAQPBYXNT-OAHLLOKOSA-N 273.332 3.604 0 50 CHAA COc1ccc(NC2C3CC4CC(C3)CC2C4)cc1OC 182288 MSRYATBKXPGOPU-UHFFFAOYSA-N 287.403 3.940 0 50 CHAA c1ccc(Nc2nc(-c3ccncc3)cs2)cc1 190264 DTAVDUKDVHWDGI-UHFFFAOYSA-N 253.330 3.949 0 50 CHAA O=Cc1nc2ccccc2n1Cc1ccccc1Cl 808041 QZKDANOPKUEJMM-UHFFFAOYSA-N 270.719 3.551 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1sccc1C 1077326 DJECBKBWPYQZRH-GFCCVEGCSA-N 290.413 3.816 0 50 CHAA CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl 1732131 LVNNFHCEDQSWSC-UHFFFAOYSA-N 283.538 3.589 0 50 CHAA O=C(O)c1cccc(COc2cccc(Cl)c2)c1 4294630 ONTJAMCYIQODDU-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2O)cc1 6701569 WSLVIMPUVVAKJQ-UHFFFAOYSA-N 284.359 3.524 0 50 CHAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1 6715943 UYQKSWFPXOROQW-CQSZACIVSA-N 290.750 3.531 0 50 CHAA CC(=O)Oc1cccc(NC(=O)CCCc2ccccc2)c1 6747589 MXTAWSFDCCZQNF-UHFFFAOYSA-N 297.354 3.573 0 50 CHAA Cc1cccc(OCC(=O)Nc2cccc(OC(C)C)c2)c1 10715436 MZCSAQYAVCHEAI-UHFFFAOYSA-N 299.370 3.800 0 50 CHAA Cc1ccc(C[C@H](C)N[C@H](C)c2nc(C(C)C)no2)cc1 20454274 DESUOOVDXCMDOW-UONOGXRCSA-N 287.407 3.783 0 50 CHAA Cc1cccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 101708667 UQOHXOZETQDWMQ-ORIJERBGSA-N 257.377 3.550 0 50 CHAA Cc1cc(C)n(Cc2nc(-c3ccccc3C)oc2C)n1 67946428 GUIYNQNVXSBXNA-UHFFFAOYSA-N 281.359 3.820 0 50 CHAA Cc1cc(C)c(Br)c(Br)c1 63339597 SSNMFFLHHLCNOM-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)O)cs1 123994849 ZBWOJSJXEMASGM-UHFFFAOYSA-N 279.336 3.620 0 50 CHAA Nc1ccccc1C(O)(c1ccccc1)c1ccccc1 3844652 UKMIZPPNAOUDML-UHFFFAOYSA-N 275.351 3.553 0 50 CHAA biogenic Cc1ccc2c(c1)CN(C(=O)C1CC(F)(F)C1)C(C)(C)C2 334413810 OJYZIEDIGSPYLH-UHFFFAOYSA-N 293.357 3.704 0 50 CHAA CCCc1nnc(-c2ccc([C@H](C)N(C)C)cc2)s1 426658203 JRPHCYJMQPBNEP-NSHDSACASA-N 275.421 3.780 0 50 CHAA C1CCN(C[C@@H]2CO[C@]3(CC[C@H]4CCCC[C@H]4C3)O2)CC1 239432991 XBGMCAWJVPHBRD-XMTFNYHQSA-N 293.451 3.574 0 50 CHAA c1csc(CN2CCC[C@@H](NCc3ccsc3)C2)c1 952870098 RRIMIUYXIDNDKD-CQSZACIVSA-N 292.473 3.564 0 50 CHAA CCN(CC)CCCSc1nc2ccccc2o1 170605495 KZMVTWZUDFSXMP-UHFFFAOYSA-N 264.394 3.652 0 50 CHAA Cc1nc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)c(C)o1 660670247 DEBTXBQJEKPAIG-RYUDHWBXSA-N 290.329 3.892 0 50 CHAA COc1ccc(C[C@H](C)Nc2ccccc2F)cc1 280503 JTQMBXAASJHVCG-LBPRGKRZSA-N 259.324 3.877 0 50 CHAA COc1cncc(-c2ccc3sc(C)nc3c2)c1 117311740 SVOJBKMWJKXHLB-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1ccc(C(=O)N(C)C)s1 1772702106 UKNBPIXAUYRYBW-UHFFFAOYSA-N 295.791 3.784 0 50 CHAA CCCNC(=O)c1ccccc1-c1cc(C)c(O)cc1F 1772712833 RDTHCRYNHHVSQG-UHFFFAOYSA-N 287.334 3.647 0 50 CHAA Cc1cccc(C(=O)CC(=O)c2cc(Cl)ccc2O)c1 5044385 GVPDHEGDQSUGKQ-UHFFFAOYSA-N 288.730 3.810 0 50 CHAA Cc1ccc(C)c(NC(=O)c2ccc3snnc3c2)c1 15828419 MWXSTXBRQDUULV-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA CCCCOc1ccc(Cc2nnc(S)s2)cc1 16677390 IUXZDXBLVLGDNL-UHFFFAOYSA-N 280.418 3.597 0 50 CHAA Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1F 499755773 FLBWMERGPIRIJL-INIZCTEOSA-N 283.346 3.764 0 50 CHAA CC(C)Cc1ncc(-c2nc(-c3cnsc3)no2)s1 904133827 XQCMMUGINGDIHL-UHFFFAOYSA-N 292.389 3.515 0 50 CHAA c1ccc(Nc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)cc1 1875381157 LZWBCQYGRFHEGZ-NQIIRXRSSA-N 294.398 3.903 0 50 CHAA CC(=O)c1ccc(-c2nnc(C(C)C)s2)s1 426707370 GIEHXJDDQIIBON-UHFFFAOYSA-N 252.364 3.593 0 50 CHAA c1cc(CN[C@@H]2CC[C@H]3CC[C@H]2O3)cc(CC2CCC2)c1 2325841873 IIJONKLMCHXUMG-IPMKNSEASA-N 285.431 3.829 0 50 CHAA CCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 35691 UQAGFMKLHGHQIQ-UHFFFAOYSA-N 298.367 3.947 0 50 CHAA O=C(Nc1nc2ccccc2s1)C1CCCCC1 174929 JVRYQONNBDBLDS-UHFFFAOYSA-N 260.362 3.815 0 50 CHAA COc1ccc(OC(=O)Nc2cc(C)ccc2C)cc1 399294 JILMLDSFRIASOI-UHFFFAOYSA-N 271.316 3.923 0 50 CHAA Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 407561 OWPSPHARKUUPKP-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)OC)C1 432973 LPKSLOJMDBPGDS-VIFPVBQESA-N 281.421 3.658 0 50 CHAA CCc1ccc(NC(=O)c2ccccc2OC)cc1 437717 WLRSWQTWFMCYRS-UHFFFAOYSA-N 255.317 3.510 0 50 CHAA COc1ccc(CCC(=O)N[C@H](C)c2ccccc2)cc1 474724 AYZDKGOQCWJNLY-CQSZACIVSA-N 283.371 3.505 0 50 CHAA COc1ccc2c(c1)CCC1=C2CC[C@@H](C(=O)O)[C@@H]1C 1670318 LSKSKLUVAZWZLX-QMTHXVAHSA-N 272.344 3.526 0 50 CHAA CC(C)Oc1cccc(C(=O)NCCCc2ccccc2)c1 4834459 ZNQQTRBNPBMGPB-UHFFFAOYSA-N 297.398 3.836 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2F)cc1 6128489 XGPKHLVYFMBCAV-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA O=C(c1ccc(Cl)cc1)c1cn[nH]c1-c1ccccc1O 8580180 NZRJFJCUWFVBJJ-UHFFFAOYSA-N 298.729 3.667 0 50 CHAA CC(C)Cc1ccc([C@H](C)c2nn3cnnc3s2)cc1 9530443 YRMLADDLPRCHLH-NSHDSACASA-N 286.404 3.536 0 50 CHAA CCCOc1cccc(NC(=O)COc2ccc(C)cc2)c1 9780111 JYEPPDMKSGETGK-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA CCc1cc(OCCOCCN[C@@H](C)CC)ccc1Cl 2823962 AWSMSAVKKBDDSY-ZDUSSCGKSA-N 299.842 3.686 0 50 CHAA CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)O 4942 KPSRODZRAIWAKH-SNVBAGLBSA-N 289.158 3.590 0 50 CHAA biogenic,world FC(F)(F)c1cccc(-c2noc([C@H]3CCCCO3)n2)c1 151650077 LZCHMSVFOAMLLS-LLVKDONJSA-N 298.264 3.997 0 50 CHAA O=C(NCCc1csc2ccccc12)C1[C@H]2CCC[C@H]12 178133121 OBFCOJMMENQOKY-KBPBESRZSA-N 285.412 3.606 0 50 CHAA CC/C=C/CCNc1ccccc1N=S(C)(C)=O 585137056 GBCFSUOIUOINCI-AATRIKPKSA-N 266.410 3.814 0 50 CHAA CCCOc1ccc(C(=O)Nc2ccccc2)cc1 14030961 YDXFEKDECTZTMR-UHFFFAOYSA-N 255.317 3.728 0 50 CHAA Cc1ncsc1-c1nc(-c2cccc3[nH]ccc23)no1 170595437 CEHKDLMPYROCRF-UHFFFAOYSA-N 282.328 3.650 0 50 CHAA O=C1C[C@H]2CCCC2=NN1Cc1ccc(Cl)cc1Cl 634592120 YRXRZHKVBLLFLR-SECBINFHSA-N 297.185 3.882 0 50 CHAA c1nc(C2CC2)ncc1CNc1ccc2nscc2c1 1615615731 RWXHXDJFJREADQ-UHFFFAOYSA-N 282.372 3.576 0 50 CHAA CC(=O)c1ccccc1NC(=O)Oc1ccccc1 12505766 DQCVLICVKSKZJS-UHFFFAOYSA-N 255.273 3.500 0 50 CHAA COC(C)(C)CNC(=O)c1oc2c(C)c(C)ccc2c1C 12588296 FBODYQGXHMEKEH-UHFFFAOYSA-N 289.375 3.513 0 50 CHAA COC(=O)c1ccc(CNc2ccc(Cl)cc2)cc1 19921178 JVFBMFXYEGQKTH-UHFFFAOYSA-N 275.735 3.739 0 50 CHAA C[C@]1(Cc2noc(C3CCC(F)(F)CC3)n2)CC1(F)F 1875267552 UQYNWEWKCPSZGK-NSHDSACASA-N 292.276 3.950 0 50 CHAA CCc1ccc(-c2csc(Nc3ncccn3)n2)cc1 202118 PDBOZPCCWSWHAC-UHFFFAOYSA-N 282.372 3.906 0 50 CHAA Cc1cc(OCC(=O)NC2CCCCC2)cc(C)c1Cl 318846 RDQUOVBXQIAKTH-UHFFFAOYSA-N 295.810 3.785 0 50 CHAA CC(=O)Oc1ccccc1C(=O)Nc1c(C)cc(C)cc1C 441702 SECPXZWVZBOZSJ-UHFFFAOYSA-N 297.354 3.789 0 50 CHAA O=C(NCc1ccc(Cl)cc1Cl)c1cccs1 617267 OREKNQCPRLSJKL-UHFFFAOYSA-N 286.183 3.985 0 50 CHAA COC(=O)c1c(-c2cccc3ccccc23)csc1N 1190491 WTDVPXJTBONOAX-UHFFFAOYSA-N 283.352 3.937 0 50 CHAA CCCCOc1ccc(-c2ncc(Cl)cn2)cc1 2904892 FDKAZDCKFFARNA-UHFFFAOYSA-N 262.740 3.976 0 50 CHAA aggregator CCN(CC)CCCCCCOc1cccc(OC)c1 2880364 WHCZMMNRTKHVMU-UHFFFAOYSA-N 279.424 3.976 0 50 CHAA CCc1ccc(CN2CCN(c3ccccc3)CC2)cc1 4675745 UMGKQDZRXXKKSE-UHFFFAOYSA-N 280.415 3.571 0 50 CHAA CC[C@H](C)N(Cc1nc(C)ccc1O)C1CCCC1 55270205 ARXKJOXNHINAGM-ZDUSSCGKSA-N 262.397 3.639 0 50 CHAA CC(=O)Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1 55557009 PUIPQUPKSXZLCJ-UHFFFAOYSA-N 294.782 3.817 0 50 CHAA O=C(C1CC1)N1CCC[C@H](CCc2ccc(F)cc2F)C1 65429649 VDGDQSZAWLIWSK-GFCCVEGCSA-N 293.357 3.546 0 50 CHAA Fc1cccc(CCc2nc(CCc3ccccc3)n[nH]2)c1 65417825 KJLKEWMCUBZYFF-UHFFFAOYSA-N 295.361 3.514 0 50 CHAA FC(F)(F)c1cccc2c(-c3cc[nH]n3)ccnc12 67947926 ZDKOZCVEZZBBSE-UHFFFAOYSA-N 263.222 3.644 0 50 CHAA Cc1ccc(CONC(=O)c2ccc(Cl)cc2)cc1 2798946 KJNRLSRCMSVWIC-UHFFFAOYSA-N 275.735 3.510 0 50 CHAA CC(C)c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 5126371 FUZGHLKXWNFFIA-UHFFFAOYSA-N 293.363 3.750 0 50 CHAA CCOC(=O)N[C@@H]1C[C@H](c2ccccc2)Oc2ccccc21 71772936 REWRFWDUBCAGBP-NVXWUHKLSA-N 297.354 3.998 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1N1CNc2nc3ccccc3n2C1 239331215 KHXBHMXDHPEFQC-VNHYZAJKSA-N 284.407 3.504 0 50 CHAA Cc1nc(C(=O)NCC(C)C)c(-c2ccc(F)cc2)s1 888104028 VPXHAAIIWFKZSZ-UHFFFAOYSA-N 292.379 3.643 0 50 CHAA O=C(Nc1cncc(Cl)c1)c1ccc(C2CC2)cc1 1584410025 BXLVIYOQILODRQ-UHFFFAOYSA-N 272.735 3.865 0 50 CHAA c1cc2c(o1)CCC[C@@H]2NCc1ccc2c(n1)CCCC2 278592750 ZATCWKFRCPESMP-KRWDZBQOSA-N 282.387 3.721 0 50 CHAA Cc1ccc2ncnc(NCc3cc(F)ccc3F)c2c1 170621622 WLYURBANHIDJAP-UHFFFAOYSA-N 285.297 3.829 0 50 CHAA Cc1ccccc1C1CCN(C(=O)c2ncccc2F)CC1 668384209 KZCZTMNFACGNHQ-UHFFFAOYSA-N 298.361 3.549 0 50 CHAA Cc1cc(NC(=O)Nc2ccc3ccn(C)c3c2)ccn1 190171084 OJXXWAPHNZKVBE-UHFFFAOYSA-N 280.331 3.526 0 50 CHAA COc1cc(C)c(N(C(C)=O)c2ccccc2)c(C)c1 5061106 WPINVFBMZWDBFK-UHFFFAOYSA-N 269.344 3.997 0 50 CHAA Brc1cccc(Oc2cccnc2)c1 5590479 VOXJYLIZCAKSNG-UHFFFAOYSA-N 250.095 3.636 0 50 CHAA O=C(c1ccoc1)N1CCC[C@H](CCc2ccccc2)C1 12028344 YNGAJFXMCYXPFR-MRXNPFEDSA-N 283.371 3.765 0 50 CHAA Cc1cc(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)no1 13329087 SIQJSKYQEXLNNM-LBPRGKRZSA-N 272.348 3.597 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1 16580825 OFPIBQSVSWKBQX-UHFFFAOYSA-N 298.386 3.705 0 50 CHAA Cc1ccc(CN(C)[C@H](C)c2ccc(C(=O)O)o2)s1 563278149 GHKBEZUNTPPSRI-SNVBAGLBSA-N 279.361 3.541 0 50 CHAA Fc1c[nH]cc(Cl)c1=NCCCCOc1ccccc1 2325873393 FYLVPFFIFGMHDS-UHFFFAOYSA-N 294.757 3.567 0 50 CHAA Cc1cc(C)cc(OCC(=O)N[C@H](C)c2ccccc2)c1 29111 MOTGXWMYGNTTBS-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA Nc1nc(SCc2ccc(Cl)cc2Cl)ns1 106377 DZDOIHXEUPFBLX-UHFFFAOYSA-N 292.216 3.719 0 50 CHAA Cc1cc(C)nc(Nc2ccccc2Br)n1 180416 AZYVWDBJBZWCIQ-UHFFFAOYSA-N 278.153 3.600 0 50 CHAA COc1cc(CNc2cc(C)cc(C)c2)cc2c1OCO2 275520 JHERRAOXMKBNKY-UHFFFAOYSA-N 285.343 3.653 0 50 CHAA O=C(Nc1cccc(Br)c1)c1ccc(F)cc1 283124 WGLIIBHCSORMDW-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CC(=O)Nc1cccc(NC(=O)C[C@H](C)c2ccccc2)c1 318667 JHESQUATFRSZSL-ZDUSSCGKSA-N 296.370 3.777 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2ccc(C)s2)cc1 372392 UOERGYKEPHIMQN-LLVKDONJSA-N 275.373 3.556 0 50 CHAA Cc1occc1C(=O)N1c2ccc(F)cc2CC[C@@H]1C 474048 ARRZFXHOIQBLOV-JTQLQIEISA-N 273.307 3.709 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)Nc2cccnc2)cc1 617824 NENPOBLHIWMBCG-GFCCVEGCSA-N 272.373 3.509 0 50 CHAA O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)C1CC1 1077760 ADUDPXRNUIRGRE-UHFFFAOYSA-N 292.791 3.736 0 50 CHAA Cc1cccc(C)c1NC(=O)COc1cccc(Cl)c1 3603976 SXMJWDXQKOJIML-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA O=C1CCCCCCCCCCOCCCCO1 3881672 MRMOPGVGWFNHIN-UHFFFAOYSA-N 256.386 3.851 0 50 CHAA biogenic Cc1[nH]c2ccccc2c1CCC(=O)NC1CCCCC1 4011647 FOKVQPHVAQBTBL-UHFFFAOYSA-N 284.403 3.858 0 50 CHAA Cc1ccc(OCCN2CCCCC2)c(Cl)c1 4989855 QVUQMNAHWSTONT-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)nc1 6715763 IPMUABXMSZCBMZ-UHFFFAOYSA-N 279.702 3.827 0 50 CHAA CCc1ccccc1NC(=O)CCc1ccc2c(c1)OCO2 10444348 VJUGTAMVSNYNRJ-UHFFFAOYSA-N 297.354 3.549 0 50 CHAA COc1ccc(-c2ncccc2Cl)c2cccnc12 65373542 OOBSWJLTWQPZBK-UHFFFAOYSA-N 270.719 3.959 0 50 CHAA c1csc(-c2nn3c(-c4ccsc4)nnc3s2)c1 65356330 DAAYYQSMRAGYFG-UHFFFAOYSA-N 290.398 3.643 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cccc2ccoc12 263536275 ZJRNHVBOIGVTCK-BMFZPTHFSA-N 299.370 3.651 0 50 CHAA CCOC(=O)[C@]1(CC)CCCCCCCCC1=O 45027647 HFNYSHDNNDVJHC-OAHLLOKOSA-N 254.370 3.649 0 50 CHAA C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1cccnc1 225430990 IDIDPMYMENZFMO-CQSZACIVSA-N 282.387 3.568 0 50 CHAA CCCc1nnc(N(C)Cc2cccc(C(F)(F)F)c2)o1 95360873 QNULUFRBVFFUCL-UHFFFAOYSA-N 299.296 3.677 0 50 CHAA O=C(c1ccc(Cl)c(Br)c1)C1CC1 65337438 KYWLRCNRAPNWNL-UHFFFAOYSA-N 259.530 3.695 0 50 CHAA in-vitro C[C@H](NCc1ccc2c[nH]nc2c1)c1ccccc1F 1875254952 SQCOJUAEXWWWNL-NSHDSACASA-N 269.323 3.553 0 50 CHAA C[C@@H](CN(C)Cc1sccc1Cl)CN1CCCC1 1506424427 KBMFYPUNLKYCEN-LBPRGKRZSA-N 286.872 3.565 0 50 CHAA [O-][n+]1cc(Cl)ccc1Sc1ccc(Cl)cc1 2506118 SUGSZDWMHCMEPT-UHFFFAOYSA-N 272.156 3.778 0 50 CHAA Clc1ccccc1OCCCCCn1ccnc1 13284776 YQDDBSISRJBMIW-UHFFFAOYSA-N 264.756 3.786 0 50 CHAA Cc1cc(C(=O)N2CCCC2)sc1-c1ccccc1 16602406 SNMBJQRYWSCVQW-UHFFFAOYSA-N 271.385 3.960 0 50 CHAA CC(C)c1nn(C)c2nc([C@H](C)c3ccccc3)[nH]c12 19145956 YXCYJXRGQVGVQR-LLVKDONJSA-N 268.364 3.572 0 50 CHAA O=C(O)[C@@H]1CC(c2ccccc2)=Nc2ccccc2S1 187345 BUHNCRFGISFTRP-HNNXBMFYSA-N 283.352 3.756 0 50 CHAA in-vitro CN(C(=O)[C@@H]1C[C@]1(C)c1ccccc1)c1ccsc1 892559431 JXNRPMIRLQSHEH-GOEBONIOSA-N 271.385 3.689 0 50 CHAA CSc1nc2ccccc2n1Cc1cccc(F)c1 615874 JUCTXPBOCGKHCE-UHFFFAOYSA-N 272.348 3.946 0 50 CHAA CCN1c2cc(NC(C)=O)ccc2[C@H](C)CC1(C)C 173625 SXPXTTKGVYQPAM-LLVKDONJSA-N 260.381 3.757 0 50 CHAA Cc1cccc(-n2nc(-c3cccs3)cc2C(=O)O)c1 324111 UOEUEBNUZJRGPY-UHFFFAOYSA-N 284.340 3.607 0 50 CHAA Cc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C 364696 CKNRGDXBFAAGKM-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccc(F)c(F)c1 372715 ZKXMOLVVXQCQCG-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA COc1ccc(C)cc1NC(=O)OC1CCCCC1 398739 OPYZNENVWRZHDR-UHFFFAOYSA-N 263.337 3.885 0 50 CHAA O=c1[nH]c(-c2ccccc2)cc2onc(-c3ccccc3)c12 398963 XDWKYQRZDNGJNB-UHFFFAOYSA-N 288.306 3.850 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1cccc(F)c1 400225 JQFJJZSGZWPCRK-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA CC(C)C(NC(=O)CSc1ccccc1)C(C)C 450405 SWTCCWSMYVXSOK-UHFFFAOYSA-N 265.422 3.576 0 50 CHAA CCCc1c(C)[nH]c2ccc(C(=O)O)cc2c1=S 1305614 GLXNVODYOHCEND-UHFFFAOYSA-N 261.346 3.857 0 50 CHAA O=C(OC(=C(F)F)C(F)(F)F)c1ccccc1 2525510 TYASJMIZETTWMA-UHFFFAOYSA-N 252.138 3.514 0 50 CHAA COc1ccc(C(=O)CSc2ccc(C)cc2)cc1 2834892 QADYOUIDBBEQLG-UHFFFAOYSA-N 272.369 3.979 0 50 CHAA CCNC(=O)O[C@H](CC)C12CC3CC(CC(C3)C1)C2 3897135 UIPLCGQVWUIGFZ-MHCOZEDOSA-N 265.397 3.728 0 50 CHAA Cc1cc(C)c2nc(-c3cccc(N)c3)cc(C(=O)O)c2c1 6390048 CGXNDIVLQCABQR-UHFFFAOYSA-N 292.338 3.799 0 50 CHAA Fc1ccccc1OCCn1c(=S)[nH]c2ccccc21 6534246 AOBFDYQSAGSMSN-UHFFFAOYSA-N 288.347 3.917 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1cc(C(C)C)on1 6818572 WCBYXJAKBVJEOC-UHFFFAOYSA-N 294.738 3.712 0 50 CHAA CCc1ccc(CCC(=O)NCc2ccc(OC)cc2)cc1 8277132 GAHDFDUGHWJFBZ-UHFFFAOYSA-N 297.398 3.507 0 50 CHAA Cc1ccc(C(C)(C)C[C@@H](C)NCc2ccccn2)o1 22077605 GZTZSYHLEABKBN-CYBMUJFWSA-N 272.392 3.829 0 50 CHAA C[C@H](NCc1cc(C(=O)O)co1)c1ccc(Cl)s1 228161315 SRNBJWQXFZKNIQ-ZETCQYMHSA-N 285.752 3.544 0 50 CHAA Cc1ccc(C)c(NC(=O)Cc2noc3ccc(C)cc23)c1 170578137 ZGPCOOQXDFQIFD-UHFFFAOYSA-N 294.354 3.934 0 50 CHAA CC(C)c1cc2c(s1)N[C@@H](c1ccccc1)NC2=O 2730552 WFSDIJADVQOIAR-ZDUSSCGKSA-N 272.373 3.726 0 50 CHAA C[C@H](c1ccccn1)N(Cc1ccccc1)Cc1cnc[nH]1 328593547 ICUZOQZHQYIAKQ-OAHLLOKOSA-N 292.386 3.568 0 50 CHAA COc1ccc(Cl)cc1[C@@H](CC(=O)O)c1ccccc1 36177803 RQSTYDCJVRNKDH-ZDUSSCGKSA-N 290.746 3.955 0 50 CHAA O=C(O)[C@H](CCc1ccccc1)Cc1ccccc1 71772082 YQADLVQOGPHNAK-MRXNPFEDSA-N 254.329 3.563 0 50 CHAA Cc1cc(CN[C@H]2CCCc3ccc(F)cc32)ccn1 335164914 WGIMLCBAMJDAOF-KRWDZBQOSA-N 270.351 3.696 0 50 CHAA CC(C)CCN1C[C@H](C)[C@](O)(c2ccccc2)C[C@@H]1C 229908370 NRNKPUIJZXENIG-BQFCYCMXSA-N 275.436 3.651 0 50 CHAA O[C@H]1CCCN(Cc2ccc(C3CCCC3)s2)CC1 97660706 FCJAQJQLUIAWEA-AWEZNQCLSA-N 279.449 3.753 0 50 CHAA Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1 257355051 KHPCIHZXOGHCLY-UHFFFAOYSA-N 296.761 3.628 0 50 CHAA in-vitro C[C@H](Nc1cccc(OC2CCCC2)c1)c1cnn(C)c1 183081275 UWFGGIWGEOUJNE-ZDUSSCGKSA-N 285.391 3.915 0 50 CHAA CC(=O)c1cc(F)c(Br)cc1Br 263625055 WITUOAAZZVFYNS-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CC[C@@H](C)C(=O)c1cccnc1NC(=O)OC(C)(C)C 725346558 CGOJBKIIBGOWGN-SNVBAGLBSA-N 278.352 3.657 0 50 CHAA CCOc1ccc(CC(=O)Cc2ccc(OCC)cc2)cc1 685937874 YCBXBTIVWZAJBU-UHFFFAOYSA-N 298.382 3.838 0 50 CHAA CC(C)[C@H](CN[C@@H](C)C1CCC1)Nc1ccccc1 170670098 YHVFAVRDMQYPTI-YOEHRIQHSA-N 260.425 3.901 0 50 CHAA O=C(Nc1ccc(SC(F)(F)F)cc1)c1cccnc1 65743 SFSBBDSUYPBXJT-UHFFFAOYSA-N 298.289 3.946 0 50 CHAA c1cc(NCC[C@H]2C[C@H]3CC[C@H]2C3)nc(C2CC2)n1 225419781 GKGWXMMMRNJZDO-UBHSHLNASA-N 257.381 3.592 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)NCc1ccc(Cl)cc1 452477 PSBWTOUCTGCOTG-BJMVGYQFSA-N 289.737 3.809 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2N 1772492636 WDTAJXMIXADUTH-GODJRVASSA-N 291.479 3.717 0 50 CHAA COCOc1ccccc1C(=O)c1ccccc1Cl 19087661 JCTLGGNJXHHLGS-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)c1cc(F)cc(F)c1 32567 DTRCPFWUKKBUOT-SNVBAGLBSA-N 273.282 3.556 0 50 CHAA CC1=NN(c2ccccc2)[C@@H](c2ccc(O)cc2)C1 238702 KKGSUJWKGISZNR-MRXNPFEDSA-N 252.317 3.720 0 50 CHAA O=C(O)c1cc(-c2ccccc2)nn1-c1cccc(Cl)c1 323936 JLGICDHNLUQTGA-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA Cc1ccc(Nc2nc3ccc(C)cc3c(=O)o2)cc1 382826 GFWNGVKCDGYFKG-UHFFFAOYSA-N 266.300 3.548 0 50 CHAA in-vitro O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccccc1 461686 DGGIRTJTQPHLGE-CVEARBPZSA-N 285.774 3.760 0 50 CHAA Cc1cc(C(=O)NCCc2ccc(Cl)cc2)cs1 1052111 CDBXIVJIHJBHEP-UHFFFAOYSA-N 279.792 3.682 0 50 CHAA O=C(Nc1ccc(F)cc1)c1cc2ccccc2cc1O 1669793 MTNUXXSZHTXWJX-UHFFFAOYSA-N 281.286 3.937 0 50 CHAA CCN(CC)CCOCCOc1c(C)cc(Cl)cc1C 2894489 HPLCYNVPSUMOSB-UHFFFAOYSA-N 299.842 3.694 0 50 CHAA Cc1nc2ccc(C(=O)OCc3ccccc3)cc2nc1C 4841926 FRHNRQBEIBNKLP-UHFFFAOYSA-N 292.338 3.604 0 50 CHAA C[C@@H]1CC[C@@H](c2nc(-c3cccc(Cl)c3F)no2)O1 225605064 IARPDIMHDJATGA-XCBNKYQSSA-N 282.702 3.769 0 50 CHAA CCc1ccsc1C(=O)OCc1cc(C(C)(C)C)on1 225690573 LHMHHMYDHNNDFH-UHFFFAOYSA-N 293.388 3.953 0 50 CHAA Cc1ccc(-c2ccccc2CN2CCC[C@@](C)(O)CC2)o1 215128774 APFZUJYVPMKFPL-LJQANCHMSA-N 299.414 3.992 0 50 CHAA FC(F)(F)Cn1ccnc1-c1ccc2ccccc2n1 71762209 ZPPMBRMNEIXDDJ-UHFFFAOYSA-N 277.249 3.661 0 50 CHAA CO[C@H](Cc1ccccc1)c1noc(-c2c(C)coc2C)n1 453251823 MASIOGQVNOEFOU-CQSZACIVSA-N 298.342 3.877 0 50 CHAA CCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1 40457259 DZAXFPDFAZJMLZ-UHFFFAOYSA-N 285.130 3.560 0 50 CHAA Fc1ccccc1[C@@H]1CCCN1c1nccc(Cl)n1 95930159 QKGSLZQPOROCGH-LBPRGKRZSA-N 277.730 3.611 0 50 CHAA CC(C)[C@H]1COC(=O)N1Cc1ccc(Cl)c(Cl)c1 95517640 VJJKXGZPOAZDJS-GFCCVEGCSA-N 288.174 3.970 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1c1cc2ccccc2[nH]1 247252897 WIRSYWOZIORQBX-IFIJOSMWSA-N 282.387 3.878 0 50 CHAA Cc1ccc(C2CC2)c(C(=O)N2CC3(CCC3)OC[C@@H]2C)c1 622749614 HYZBQADVMIZCOT-AWEZNQCLSA-N 299.414 3.656 0 50 CHAA O=C(O)/C=C/c1ccc(Cl)c(OC(F)F)c1Cl 263625276 YHAWDEOEGZQFQF-DUXPYHPUSA-N 283.057 3.693 0 50 CHAA c1ccc([C@@H]2CCCC[C@H]2Nc2cnccn2)cc1 820414988 ROTSOFSYNUPHPS-LSDHHAIUSA-N 253.349 3.615 0 50 CHAA CCCc1onc(-c2ccc(Cl)s2)c1C(=O)O 675057970 SYOKORZRMSUJIV-UHFFFAOYSA-N 271.725 3.707 0 50 CHAA CCn1c(C)cc2cc(NC(=O)c3oc(C)nc3C)ccc21 952986321 FIEBXDGBOAHSOW-UHFFFAOYSA-N 297.358 3.827 0 50 CHAA Cc1sc(/C=C/c2scnc2C2CC2)nc1C(=O)O 558451893 PHWVOTQKTQFPLA-SNAWJCMRSA-N 292.385 3.654 0 50 CHAA Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)o1 182757 DJHPMNSGYPTMLA-UHFFFAOYSA-N 290.794 3.564 0 50 CHAA C[C@@H](c1ccc(Cc2cnc[nH]2)cc1)N1CCCCC1 1772706164 QJHNPKKVJZKXDW-AWEZNQCLSA-N 269.392 3.547 0 50 CHAA CC(C)CCn1c(CO)cnc1SCc1ccccc1 12382241 VMVNDFWLODWLIW-UHFFFAOYSA-N 290.432 3.714 0 50 CHAA C[C@H]1CCC[C@@H](C)N1C(=O)/C=C/c1ccc(F)cc1 13602225 LSQVROVJGLHLQI-YHDXHSTISA-N 261.340 3.628 0 50 CHAA c1cc(-c2nccn2CC2CCOCC2)c2ccncc2c1 1857690075 VGEKZJQJEJAHHF-UHFFFAOYSA-N 293.370 3.525 0 50 CHAA C[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccccc1 269703 QMDNPYZLNJTKJP-AWEZNQCLSA-N 292.382 3.978 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(C(=O)OCC)cc2)cc1 394782 SYTZNHBXNLYWAK-UHFFFAOYSA-N 298.338 3.707 0 50 CHAA in-vitro C[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)C[C@H](C)O1 23115100 KQGFYWOIUPVNBT-UWVGGRQHSA-N 274.191 3.603 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(C)cc1 104209 WSOPYWQFBJOLCZ-QGZVFWFLSA-N 280.371 3.972 0 50 CHAA Cc1ccc(NC(=O)NCc2ccccc2Cl)cc1 137516 FPRJWEQGHQGALN-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA COc1ccc(CNc2ccc3c(c2)CCC3)cc1OC 280186 UWHNNZLUWCQCKA-UHFFFAOYSA-N 283.371 3.805 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2cccc(F)c2)cc1 306696 TYEXLIMYWKGBJO-LBPRGKRZSA-N 287.334 3.715 0 50 CHAA CC(C)Cc1ccc(COC(=O)[C@H](O)c2ccccc2)cc1 392254 JASCYBUFALOTOW-GOSISDBHSA-N 298.382 3.662 0 50 CHAA Cc1cc(NCc2ccccn2)ccc1Br 438713 UOHWUQBNVLHKLT-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 446967 OOEUDRFGNWLCAF-RHSMWYFYSA-N 283.371 3.721 0 50 CHAA Cc1ccc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)o1 474313 SCJXTXSOLZWCID-JTQLQIEISA-N 273.307 3.709 0 50 CHAA Cn1c(SCc2cccc(F)c2)nnc1-c1ccco1 530866 VQHGLKWVUWYMAF-UHFFFAOYSA-N 289.335 3.507 0 50 CHAA CC(C)c1nnc2sc(-c3cc4ccccc4o3)nn12 2347247 OZTWDDNXTGKNMK-UHFFFAOYSA-N 284.344 3.722 0 50 CHAA O=C1N[C@@H](c2ccc3ccccc3c2)Nc2ccccc21 4108236 FPWOVEKUXZJCTE-KRWDZBQOSA-N 274.323 3.694 0 50 CHAA Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)c(C)c1 4163239 CDGNFCJYUTUTBT-UHFFFAOYSA-N 292.338 3.606 0 50 CHAA c1ccc(COc2ccccc2OCCn2ccnc2)cc1 4810546 IFIPCFJYBKRUKX-UHFFFAOYSA-N 294.354 3.541 0 50 CHAA CC(C)Oc1ccc(-c2nc(-c3ccncc3)no2)cc1 6743620 LKNLABWYBYRWKC-UHFFFAOYSA-N 281.315 3.586 0 50 CHAA ClC1(Cl)[C@H]2C[C@@H]3[C@@H](C=C[C@H]21)C3(Cl)Cl 104951846 SRGRKWCJBJKYCR-GBNDHIKLSA-N 257.975 3.786 0 50 CHAA Cc1cc(Br)c(C=O)cc1C(F)(F)F 114356539 XGDQHMRBRGIWNP-UHFFFAOYSA-N 267.044 3.589 0 50 CHAA Brc1ccc(-c2nnc(-c3ccco3)o2)cc1 1206398 JFBUDBFZVIREJG-UHFFFAOYSA-N 291.104 3.759 0 50 CHAA Nc1c2c(nc3cccc(F)c13)N(c1ccccc1)CC2 4623589 QEXNRITWQOKEBQ-UHFFFAOYSA-N 279.318 3.650 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ccc(F)cc1 239386723 QDOIWNUTXCSQRE-TYNCELHUSA-N 295.423 3.859 0 50 CHAA C[C@@H](NC(=O)CCc1ccncc1)c1cccc(Cl)c1 240333598 FECQXGDJOGWQIX-GFCCVEGCSA-N 288.778 3.545 0 50 CHAA C[C@H](N[C@@H]1c2ccccc2C[C@H]1O)c1cc2ccccc2o1 241588160 PAGPGXUBBRAEQD-JOKNJTHLSA-N 293.366 3.742 0 50 CHAA CC(C)COC(=O)Nc1ccc(Cc2ccncc2)cc1 45221909 GEHKDDGLLKWNMD-UHFFFAOYSA-N 284.359 3.877 0 50 CHAA CC(C)Oc1ccc(-c2cc(F)cc3cccnc23)nn1 426405106 HQPPQFACTNDOQV-UHFFFAOYSA-N 283.306 3.618 0 50 CHAA CC1(C)C[C@]1(CNC(=O)CCC(F)(F)F)c1ccccc1 621221270 OKFPSKLWIPQOAI-HNNXBMFYSA-N 299.336 3.813 0 50 CHAA COc1c(F)ccc(C(=O)N[C@H](C)C2=CCCCC2)c1F 824519545 UJTAORYTCNLJQO-SNVBAGLBSA-N 295.329 3.592 0 50 CHAA CCn1c(C)cc2cc(NC(=O)Cc3cccnc3)ccc21 823582599 OIFGNHDYUVVGBB-UHFFFAOYSA-N 293.370 3.546 0 50 CHAA Cc1ccc(CC(=O)NCCC2=CCCCCC2)cc1 170596747 BIBFDKNJNCZDEF-UHFFFAOYSA-N 271.404 3.934 0 50 CHAA CC(C)=CCNC(=O)Cc1coc2cc(C)c(C)cc12 170611359 JDPROPVAMIHTDF-UHFFFAOYSA-N 271.360 3.675 0 50 CHAA FC(F)n1ccnc1CN1CCC(c2ccsc2)CC1 186944522 CMMAVUCRHZSFGO-UHFFFAOYSA-N 297.374 3.719 0 50 CHAA CCCCC1CCC(C(=O)N[C@@H]2CC[C@H]2C)CC1 557768583 WWUOTVZVPMRGPS-XSCHDIRWSA-N 251.414 3.898 0 50 CHAA Cn1c(SC2CCSCC2)nnc1-c1cccs1 585119076 PFLANUFSOSTVNC-UHFFFAOYSA-N 297.474 3.531 0 50 CHAA O=C(Nc1ccc(O)cc1)c1ccc2ccccc2c1 103225 PKMJWGMXLYXUQF-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA CN(Cc1cc(Cl)ccc1F)[C@@H]1CCOC(C)(C)C1 215817054 PRNBXJNZIICLAH-CYBMUJFWSA-N 285.790 3.869 0 50 CHAA COC(=O)C(C)(C)Oc1ccc(SC(F)(F)F)cc1 1582939685 NZDLSLKKLHSULM-UHFFFAOYSA-N 294.294 3.629 0 50 CHAA COc1cccc(NC(=O)/C(C)=C/c2ccccc2)c1 4616676 XPBYVIKAFCAHTI-ACCUITESSA-N 267.328 3.737 0 50 CHAA CC(C)c1ccc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)cc1 2325864085 GJYYYVNIEMSURV-VKJFTORMSA-N 299.462 3.931 0 50 CHAA O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1 294979 KYAYOPQCQFYPPT-UHFFFAOYSA-N 279.383 3.928 0 50 CHAA O=C(NCc1ccco1)Nc1cc(Cl)ccc1Cl 395464 LBJOSBILOPACNK-UHFFFAOYSA-N 285.130 3.908 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)F 4831079 ATXCXBAHNZQECW-KXUCPTDWSA-N 252.276 3.553 0 50 CHAA Cc1cccc(C)c1NC(=O)c1sc2ncccc2c1N 10010056 RXWNQZJMSUCPRF-UHFFFAOYSA-N 297.383 3.748 0 50 CHAA CC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1C 10773294 YIEJRRUBSUEKCS-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CCOC(=O)N1C=C[C@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2C=C1 104277509 YECGKMIPCCMBRM-WCVJEAGWSA-N 283.327 3.545 0 50 CHAA Clc1ccc(CN2CCSCC2)cc1Cl 55543495 FYPVUFBDBZDLEF-UHFFFAOYSA-N 262.205 3.542 0 50 CHAA Cc1ccsc1-c1nc(CN2CCSCC2)c(C)o1 64044260 DUZCMCJBALTISD-UHFFFAOYSA-N 294.445 3.569 0 50 CHAA c1ccc(COCCCN2CCC[C@H]3CCC[C@H]32)cc1 230185087 QTKDBLKBFNDMTE-QZTJIDSGSA-N 273.420 3.858 0 50 CHAA Cc1cccc(NCc2ccc(O)c3ncccc23)c1 809944 JLPQSUOMAMDKBF-UHFFFAOYSA-N 264.328 3.861 0 50 CHAA Cc1cnc(CNC(=O)Nc2ccc3oc(C)c(C)c3c2)o1 253419995 SALJUQNSJTXBIK-UHFFFAOYSA-N 299.330 3.668 0 50 CHAA CCc1ncsc1C(=O)N[C@H]1CCCc2sccc21 159883407 MECKAWTVUWAZHE-NSHDSACASA-N 292.429 3.574 0 50 CHAA COC(=O)c1cccc(C[C@H](C)N(C)Cc2ccccc2)c1 96027732 ROVWSYVARIHTJN-HNNXBMFYSA-N 297.398 3.536 0 50 CHAA Cc1nc(CCN2CC[C@H]2c2ccc(F)cc2)cs1 244701178 KBPKCDYTUSBBHN-HNNXBMFYSA-N 276.380 3.580 0 50 CHAA C[C@@H](Nc1cccc(OC2CCCC2)c1)c1cnccn1 183080396 ULJJOSHIYJNSSJ-CYBMUJFWSA-N 283.375 3.971 0 50 CHAA COc1ccc(C2(C(=O)N[C@@H](C)C3=CCCCC3)CC2)cc1 252500586 SYLVJXQILGGGGU-AWEZNQCLSA-N 299.414 3.732 0 50 CHAA CSc1c(Cl)cccc1I 238401701 UMKKKLWCDJZKCT-UHFFFAOYSA-N 284.549 3.667 0 50 CHAA Cc1cnccc1N1CCC(OCc2ccccc2)CC1 195340732 ZBMAYFDZKNHZDJ-UHFFFAOYSA-N 282.387 3.576 0 50 CHAA O=C(O)CC[C@H]1CCCN(Cc2cc(F)cc(Cl)c2)C1 97674395 AHNIFXRMGXOCPQ-LLVKDONJSA-N 299.773 3.556 0 50 CHAA CCc1c(C)noc1NC(=O)c1c(F)cccc1Cl 1529152811 YDBWFTVVOYIMTE-UHFFFAOYSA-N 282.702 3.590 0 50 CHAA CCOC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1 2534072 OQJPFGFLIIVSLF-UHFFFAOYSA-N 258.104 3.651 0 50 CHAA in-vitro CC(C)c1ccccc1OC(C)(C)C(=O)Nc1ccon1 12383101 IXMHKZATVZLZNZ-UHFFFAOYSA-N 288.347 3.594 0 50 CHAA Cc1ccccc1-c1cnnc(NCC2CCCCC2)n1 12717688 SKGTVLORITWSDT-UHFFFAOYSA-N 282.391 3.839 0 50 CHAA CC[C@@H](Oc1ccc(C)cc1)C(=O)NC1CCCCC1 14013423 SWOVUWHRRAACQJ-MRXNPFEDSA-N 275.392 3.601 0 50 CHAA C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccccc1 6741157 XPHSFSAGNONMNU-SNVBAGLBSA-N 277.726 3.970 0 50 CHAA CC(C)c1ocnc1C(=O)N[C@@]1(c2ccccc2)CC1(C)C 857681805 RRLZBWOCXKUBAB-GOSISDBHSA-N 298.386 3.853 0 50 CHAA Cc1cc(NCc2ccnc3[nH]ccc23)ccc1CN(C)C 2325751666 MUYGEODNBWFPTR-UHFFFAOYSA-N 294.402 3.545 0 50 CHAA C[C@]1(OC(=O)CCc2cncs2)C[C@@H]1c1ccccc1 2325779855 LBHVJIMCWKVILN-ZBFHGGJFSA-N 287.384 3.565 0 50 CHAA O=C(Nc1ccc(F)cc1F)N1CCCc2ccccc21 287205 ITLQFKWQYIQDNL-UHFFFAOYSA-N 288.297 3.950 0 50 CHAA Fc1ccc(NC(=S)Nc2ccccc2F)c(F)c1 398770 LABCXHGCVMRMIQ-UHFFFAOYSA-N 282.290 3.913 0 50 CHAA Nc1nc(=S)[nH]c2c1C1(CCCC1)Cc1ccccc1-2 497237 OCJSLYFNHADSHA-UHFFFAOYSA-N 283.400 3.756 0 50 CHAA aggregator CCOc1cccc(OCCCN(C)Cc2ccccc2)c1 2822804 SNOUPDGTZLIMRY-UHFFFAOYSA-N 299.414 3.986 0 50 CHAA O=C(O)c1ccc2oc(-c3cccc(Cl)c3)nc2c1 20158774 AHWJHYDSKSDVLP-UHFFFAOYSA-N 273.675 3.846 0 50 CHAA CC[C@@H](c1cccnc1)N(C)Cc1ccc(NC(C)=O)cc1 65396668 HZRSQBHUXDZOTM-SFHVURJKSA-N 297.402 3.623 0 50 CHAA Clc1nc2ccccc2nc1Cc1ccccc1 168391 WOXFHFKGZGPZBI-UHFFFAOYSA-N 254.720 3.874 0 50 CHAA Cc1ccsc1C(=O)Nc1cccc(Cl)c1 370905 DWHMUVUWHRFINC-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA CC(C(=O)Nc1ccccc1)(C(F)(F)F)C(F)(F)F 3124634 WUWLBKUJSGWQKE-UHFFFAOYSA-N 285.187 3.756 0 50 CHAA biogenic CN(CCc1cn[nH]c1)Cc1ccccc1-c1ccccc1 253431281 UZZIDVQKZDYQRZ-UHFFFAOYSA-N 291.398 3.751 0 50 CHAA C[C@H]1CCCCN1C(=O)Nc1cc(Cl)cc2c1OCC2 120690255 HMNJKJREUFVRSM-JTQLQIEISA-N 294.782 3.681 0 50 CHAA Brc1ccc(Cc2nc3ccccc3[nH]2)cc1 37387786 RCFICICMGDCINS-UHFFFAOYSA-N 287.160 3.916 0 50 CHAA Cc1csc(N(C)Cc2cccc3ncccc23)n1 77470861 KYUVMVTXHVNZCM-UHFFFAOYSA-N 269.373 3.636 0 50 CHAA C[C@@H]1CCN(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21 237375377 KUMZCBBHRKWOAD-GFCCVEGCSA-N 295.338 3.539 0 50 CHAA CC(C)N(C(=O)c1cc(F)cc2cccnc12)C(C)C 241942313 ULNRUJPRAYSQJU-UHFFFAOYSA-N 274.339 3.633 0 50 CHAA Fc1ccc(Br)c(COCC(F)(F)F)c1 230532785 MMVYBHYVXBSNRH-UHFFFAOYSA-N 287.050 3.667 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2ccon2)C1 91779725 MVLQIJLXXDOMRB-MRXNPFEDSA-N 276.380 3.550 0 50 CHAA Fc1ccc(-c2noc(C3CCC3)n2)cc1Cl 725273720 XPSVBPHLSLGFFC-UHFFFAOYSA-N 252.676 3.797 0 50 CHAA C[C@@H]1[C@H]2C[C@@]3(C)C[C@@]1(C)C[C@@]([C@@]1(C)CC(=O)O1)(C2)C3 584904285 YTAMVWRZSKFWDR-FUYYPAERSA-N 262.393 3.935 0 50 CHAA CC(C)Oc1ccnc(CSCC[C@H]2CCOC2)c1 1328627792 KYHAAMVKXBFPEN-CYBMUJFWSA-N 281.421 3.529 0 50 CHAA Cc1ccc(F)cc1-c1noc([C@H](O)C2CCCCC2)n1 896008370 ULEMZBROPGTMGJ-CQSZACIVSA-N 290.338 3.798 0 50 CHAA CC(C)Cc1nsc(N[C@@H](C)c2cccc(O)c2)n1 185328801 KSCLQRDAECDKBK-JTQLQIEISA-N 277.393 3.615 0 50 CHAA C1CC(=C2CCC(N[C@H]3CCO[C@H](C4CC4)C3)CC2)C1 585117461 FAXDRBYMVCHQGI-ROUUACIJSA-N 275.436 3.957 0 50 CHAA Cc1ccccc1NC(=O)/C=C/c1ccc(F)cc1 443400 INLIHHNVSXHPMZ-DHZHZOJOSA-N 255.292 3.786 0 50 CHAA O=C(O)c1ccccc1CCc1ccc(Cl)s1 480880 RGGVCVBICZRLTQ-UHFFFAOYSA-N 266.749 3.885 0 50 CHAA C[C@H](c1ccc(Cc2cnc[nH]2)cc1)N1CCCCC1 1772706170 QJHNPKKVJZKXDW-CQSZACIVSA-N 269.392 3.547 0 50 CHAA Cc1nc(-c2nc(-c3ccncc3Cl)cs2)co1 1875358943 NYLJEVMGAKZPFT-UHFFFAOYSA-N 277.736 3.822 0 50 CHAA COc1cccc(CCNCc2ccc(C)cc2C)c1 19720941 UWGKHVNLQNLISC-UHFFFAOYSA-N 269.388 3.644 0 50 CHAA O=C(OC1CC1)N1CCC(=Cc2cccs2)CC1 2325782716 YSHOAMBTPWAQFL-UHFFFAOYSA-N 263.362 3.526 0 50 CHAA CCC1CC(NC(=O)Nc2ccc3c(c2)CCCC3)C1 2325843216 ZCANLYOGEUVBIM-UHFFFAOYSA-N 272.392 3.876 0 50 CHAA Cc1nc2c(C)c(-c3ccccc3)nn2c(C)c1Cl 229778 GHQRXHZMPOPUJT-UHFFFAOYSA-N 271.751 3.975 0 50 CHAA COc1ccc(CCCC(=O)N[C@@H](C)c2ccccc2)cc1 304546 YIFURKQWVAEIBH-HNNXBMFYSA-N 297.398 3.895 0 50 CHAA COc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1 398343 YCUWLEHZPRRWBU-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA Cc1ccccc1CNC(=O)CSCc1ccccc1C 454401 USYQTGSRTFMAQB-UHFFFAOYSA-N 299.439 3.853 0 50 CHAA COc1ccc(-c2nc(-c3ccc(C)cc3)no2)c(OC)c1 466976 YUXFIIZITJUJFJ-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA COc1ccc(CNCCc2c[nH]c3ccccc23)cc1 1995743 MBINHSDRJFYMHA-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA Cc1cccc(NC(=O)COc2ccc(Cl)c(C)c2)c1 2824305 RRSOKRXYFXNPEI-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA O=C(Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 3560958 UVWHGGRNKZZGRD-UHFFFAOYSA-N 295.260 3.766 0 50 CHAA COc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 4071134 JKBMPKPBNISMHX-UHFFFAOYSA-N 285.387 3.850 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)o1 4248214 FUMBUFXJYOBRLM-JTQLQIEISA-N 294.763 3.692 0 50 CHAA CCc1ccccc1NC(=O)CCc1cccc(F)c1 4541955 BACZTFBYRLGXFZ-UHFFFAOYSA-N 271.335 3.959 0 50 CHAA CCCCOc1ccccc1OCCCn1ccnc1 4841938 QCTLDFZETPBIRL-UHFFFAOYSA-N 274.364 3.531 0 50 CHAA Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1 6339417 CUPJJYIYWSECNT-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA c1ccc2c(Cc3nc(-c4ccncc4)no3)cccc2c1 6730563 XYMYCPWJEKUEOJ-UHFFFAOYSA-N 287.322 3.876 0 50 CHAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C(C)C)cc2)no1 9364814 PBPQYKZPOPZTEV-GFCCVEGCSA-N 288.347 3.512 0 50 CHAA COC(=O)c1cc(C(C)C)n(-c2ccc(C(C)C)cc2)n1 307995760 SYLJAATWCNLRDI-UHFFFAOYSA-N 286.375 3.906 0 50 CHAA CCc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)cc2)on1 64985053 CMFRUBRTDLRVRI-OAHLLOKOSA-N 299.374 3.914 0 50 CHAA Cc1cccc(-c2cc(C(=O)N3CCCC3)ccn2)c1C 67841879 HOEGVTSWMICPHI-UHFFFAOYSA-N 280.371 3.601 0 50 CHAA C[C@H](NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccccc1 252452761 AJRQIYJFFMFPCK-TVIGFCDGSA-N 298.430 3.872 0 50 CHAA CC[C@H](NC(=O)C1CC1)C12CC3CC(CC(C3)C1)C2 5674002 MGTQQPZFQBUSHN-BGCMAFRMSA-N 261.409 3.508 0 50 CHAA CC(C)c1[nH]ccc1C(=O)N1CCC[C@@H](c2ccccn2)C1 615261259 XDDNLQRISQIUTL-CQSZACIVSA-N 297.402 3.553 0 50 CHAA Cc1cccc(CSCCCNC(=O)[C@@H]2CC23CC3)c1 97213075 XYWIGOWTWKVFHK-HNNXBMFYSA-N 289.444 3.535 0 50 CHAA COC(C)(C)C[C@@H](C)NCc1ccc(C)c2ncccc12 670457678 MDZNMTXWKACERP-CQSZACIVSA-N 286.419 3.836 0 50 CHAA C[C@H]1CCN1C(=O)c1cccc(-c2cccc(F)c2)c1 952984050 SUHAKJBKUZUROO-LBPRGKRZSA-N 269.319 3.727 0 50 CHAA OCC1(c2nc(-c3ccccc3)cs2)CCCC1 958527908 IDTHLUKTYJWCQS-UHFFFAOYSA-N 259.374 3.614 0 50 CHAA Fc1ccc(Oc2ccnc(Cl)n2)c(Cl)c1 2171336 ZXMAONLEGHQTMX-UHFFFAOYSA-N 259.067 3.715 0 50 CHAA CC(C)C(NC(=O)c1ccc(Br)cc1)C(C)C 454360 DQCJBHPMGSDEKJ-UHFFFAOYSA-N 298.224 3.860 0 50 CHAA CCCCn1nc(C)cc1NC(=O)c1ccc(C)cc1 1506402303 WGCGNEGSJILKRL-UHFFFAOYSA-N 271.364 3.552 0 50 CHAA Cc1nc2ccc(-n3ccnc3-c3cnsc3)cc2s1 1857706824 RUPXJPKFEFBFNJ-UHFFFAOYSA-N 298.396 3.914 0 50 CHAA C[C@H]1CN(CCCSc2ccc(Cl)cc2)C[C@@H](C)O1 13153574 DFVNXPWWTNMKPT-BETUJISGSA-N 299.867 3.931 0 50 CHAA Cc1coc2cc3o/c(=N/O)c4c(c3cc12)CCCC4 13734516 YJNXRGFXKODILY-WUKNDPDISA-N 269.300 3.656 0 50 CHAA Brc1ccc2nccc(Br)c2c1 19721615 SUCNDCRRXDSYHB-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA CC[C@H]1C[C@H](n2ccnc2-c2cccc(F)c2F)CCN1 1857710597 GHVORRCRHSTBJP-NWDGAFQWSA-N 291.345 3.531 0 50 CHAA C[C@H](NCc1ccc(C(=O)O)cc1)C(C)(C)c1ccccc1 263569587 HORRSMVGQTXDED-AWEZNQCLSA-N 297.398 3.841 0 50 CHAA c1ccc(COc2ccc(OCCN3CCCC3)cc2)cc1 4845158 BBUWRFSVSNGYDB-UHFFFAOYSA-N 297.398 3.740 0 50 CHAA COc1ccccc1C(=O)Nc1cc(Cl)ccc1C 361828 GCGOIFUXEFSHON-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA Cc1ccc(NC(=O)CSc2ccccc2N)c(C)c1 415367 YTRNBFSUQSLNSH-UHFFFAOYSA-N 286.400 3.616 0 50 CHAA CSc1ccccc1NC(=O)CCc1ccccc1 611174 XSDSDAVSFHFVHX-UHFFFAOYSA-N 271.385 3.980 0 50 CHAA COc1ccc(CCC(=O)N2c3ccccc3C[C@H]2C)cc1 1056618 LZBRNWFWTJDQAW-CQSZACIVSA-N 295.382 3.606 0 50 CHAA O=C(Nc1cccnc1)c1cc(-c2cccc(Cl)c2)on1 3908276 MKAVIWZRNUPKTA-UHFFFAOYSA-N 299.717 3.642 0 50 CHAA CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O 4056259 KHHOKNVVUYITPM-UHFFFAOYSA-N 284.384 3.762 0 50 CHAA CCOc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1 4786043 VHIJNQUDGOJEGI-UHFFFAOYSA-N 296.326 3.973 0 50 CHAA COc1ccc(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 6741605 YPTYXXHUHDPLJE-HNNXBMFYSA-N 297.398 3.732 0 50 CHAA c1ccc([C@@H](Cc2nc(C3CC3)n[nH]2)c2ccco2)cc1 65385812 CRQWTQXXHZUSFL-CQSZACIVSA-N 279.343 3.650 0 50 CHAA C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)c2cccc3[nH]ncc23)C1 229875545 LVLYTSMSUGMVDN-IIYDPXPESA-N 297.402 3.604 0 50 CHAA Cc1nc([C@@H](C)N(C)C(=O)CCC(F)(F)F)c(C)s1 219036745 LPWAFYMPDDNVNU-SSDOTTSWSA-N 294.342 3.622 0 50 CHAA Clc1ccc(N2CCCC2)c(Br)c1 85476822 LBQLMUKOIACDRG-UHFFFAOYSA-N 260.562 3.703 0 50 CHAA CC(C)CN(CC(C)C)C(=O)[C@@H]1C[C@H]2CC[C@H]1C2 136783140 TWBOTIRIQPVIID-SOUVJXGZSA-N 251.414 3.563 0 50 CHAA C[C@H](NCc1noc(C2CC2)n1)c1ccc(F)cc1Cl 183774471 FLXSTRLPOJZQPR-QMMMGPOBSA-N 295.745 3.590 0 50 CHAA CCCCCc1ccc(-c2cnc(O)nc2)c(F)c1F 534633611 PQFZZLZTMQWADI-UHFFFAOYSA-N 278.302 3.860 0 50 CHAA COC(=O)c1cccc(-c2cc(C(F)(F)F)ccn2)c1 66323369 BUUGHRUFWFEDAT-UHFFFAOYSA-N 281.233 3.554 0 50 CHAA in-vitro c1ccc(CCCNCc2ccccc2-n2ccnc2)cc1 952872251 LKDTVUWDIFSMOM-UHFFFAOYSA-N 291.398 3.595 0 50 CHAA CC(C)CCN(C)c1ncnc2sc3c(c12)CCC3 170634131 HHZKWQJSPAPYNW-UHFFFAOYSA-N 275.421 3.662 0 50 CHAA c1cc2c(cc1[C@@H]1CCCN1CC1CCCC1)OCCO2 170621954 BQNJAMOUAUKGJO-INIZCTEOSA-N 287.403 3.785 0 50 CHAA C/C=C/CN1CCCC[C@H]1c1ccc(CN(C)C)cc1 1529167460 KACACFMBYHJYFT-WRFKIARRSA-N 272.436 3.851 0 50 CHAA CCCCCCOC(=O)CSc1nc2ccccc2[nH]1 5313862 FERUUAUDOSCZGT-UHFFFAOYSA-N 292.404 3.779 0 50 CHAA Cc1ccc(CC[S@@](=O)c2ccc(C(C)C)cc2)cn1 5363958 KFUQRCWRYCEFQN-FQEVSTJZSA-N 287.428 3.864 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCC[C@H](C)C2)ccc1Cl 13329815 JRTHKRXNYCJFRD-AAEUAGOBSA-N 295.810 3.674 0 50 CHAA CCCN1CCC[C@@H](c2n[nH]cc2-c2cccc(C)c2)C1 14990278 WQNKUBCFENJEBJ-MRXNPFEDSA-N 283.419 3.975 0 50 CHAA Cc1cc(O)c2cc(C(=O)Nc3ccccc3F)ccc2n1 16650560 HTAKMSOKJWVFPK-UHFFFAOYSA-N 296.301 3.640 0 50 CHAA O=C(Cc1ccc(F)cc1)Nc1ccc(-c2cnco2)cc1 133103729 OZSUKYFFIYJOTA-UHFFFAOYSA-N 296.301 3.662 0 50 CHAA in-vitro Cc1ccnc(COc2cccc3c2[C@H](O)CC(C)(C)O3)c1 810011344 TZXQIDMIPLRPLQ-CQSZACIVSA-N 299.370 3.564 0 50 CHAA CC(=O)c1sc(-c2ccc(F)cc2)nc1Cl 2060308897 SUUMSXVUWBGDBO-UHFFFAOYSA-N 255.701 3.805 0 50 CHAA COc1ccc(NCc2ccc(-n3ccnc3)c(F)c2)cc1 2325725130 BCPJCYHVBZKRIB-UHFFFAOYSA-N 297.333 3.632 0 50 CHAA O=C(Oc1ccccc1Oc1ccncc1)OC1CCC1 2325804419 MIGFNCWPYMODLW-UHFFFAOYSA-N 285.299 3.942 0 50 CHAA CCC[C@H](NCCN)c1ccc(Oc2ccccc2)cc1 2325822476 ZUELWDMCEMXCLZ-SFHVURJKSA-N 284.403 3.868 0 50 CHAA Cc1ccnc2ccc(-c3cncc(-n4cccn4)c3)cc12 2325854959 BHMGIKYESFCREJ-UHFFFAOYSA-N 286.338 3.791 0 50 CHAA Cc1ccc(-c2ccc(OCC(=O)NC(C)C)cc2)cc1 121316 UAKKYLBZYIOPOY-UHFFFAOYSA-N 283.371 3.565 0 50 CHAA Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1C 130246 VUJINTDHHNCFJN-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA Nc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 2968664 IQXCHLWKFUWHEZ-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2OC)c(C)c1 6725982 UJYMDAVQYSFWGV-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CC[C@H](CO)NCc1ccc(-c2cccc(Cl)c2C)o1 7538904 DSURYYZMBWFIQW-GFCCVEGCSA-N 293.794 3.769 0 50 CHAA COc1cccc(-c2c[nH]cc2C(=O)N(C)CC2CCC2)c1 225560425 SPWZINMOGKQNJA-UHFFFAOYSA-N 298.386 3.562 0 50 CHAA Cc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)c1C 9028997 LIELEGDUYOKVFE-LBPRGKRZSA-N 281.355 3.879 0 50 CHAA CC[C@H](C)NC(=O)CSc1cc(C)c2ccccc2n1 9470177 GGDBFYDDDCHDEK-LBPRGKRZSA-N 288.416 3.550 0 50 CHAA C[C@H](NC(=O)Nc1ccc(F)cc1F)[C@H]1C[C@H]2CC[C@H]1C2 101807144 ZKRCVTUYFNGYLD-MRBYEJRBSA-N 294.345 3.911 0 50 CHAA Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1 53044813 ZRJKAGCSCSIIJA-UHFFFAOYSA-N 286.806 3.662 0 50 CHAA COc1cccc(OC)c1-c1[nH]cnc1-c1ccccc1 65419388 KNPOFFSDRFHOLK-UHFFFAOYSA-N 280.327 3.761 0 50 CHAA Cc1c(Cl)cc(Br)c(N)c1Br 36532702 FHNWENFJPJPLCD-UHFFFAOYSA-N 299.393 3.756 0 50 CHAA CCN(CC)C(=S)SC[C@H]1CCC(F)(F)C1 253400996 MEEKYPVWCAONDH-VIFPVBQESA-N 267.410 3.782 0 50 CHAA C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O 402897 WKRLQDKEXYKHJB-LESCRADOSA-N 268.356 3.738 0 50 CHAA biogenic,in-vitro COc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc(Cl)cc2)cc1 1406623 GXXVVGZUYDEJAQ-HZPDHXFCSA-N 288.730 3.671 0 50 CHAA CC(C)c1cccc(-c2ccc(C(=O)NCCCO)cc2)c1 426438746 OYLSJADQWHQBQS-UHFFFAOYSA-N 297.398 3.589 0 50 CHAA CN(Cc1ccccc1)C(C)(C)Cc1cccc(C(=O)O)c1 96027731 BFHQWFBMZGPBDS-UHFFFAOYSA-N 297.398 3.838 0 50 CHAA Cc1ccc(CN(C)Cc2cnc(-c3ccccc3)nc2)o1 613383297 MTBBJENGMNLNSX-UHFFFAOYSA-N 293.370 3.677 0 50 CHAA O=C(O)c1c(-c2ccc(Cl)s2)noc1C(F)F 675057388 FLLQVIMDKQWHEB-UHFFFAOYSA-N 279.651 3.692 0 50 CHAA CC(C)Oc1ccccc1CC(=O)N1CCCC[C@H](C)C1 170598822 LCKFSMGCNKIMQW-HNNXBMFYSA-N 289.419 3.665 0 50 CHAA COc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(C)o2)o1 653656647 LIMJVDDABZOATE-GFCCVEGCSA-N 289.331 3.557 0 50 CHAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1 3602907 TYZMFTNHVKOENC-NSHDSACASA-N 275.735 3.746 0 50 CHAA CCCn1ncc(Cc2cc(F)c(F)c(F)c2)c1C 1772813632 LBCHLWCZWJGVCW-UHFFFAOYSA-N 268.282 3.610 0 50 CHAA CCCCNCCOCCOc1ccc(C(C)C)cc1 5596702 ZTZDAAWWSBBQQM-UHFFFAOYSA-N 279.424 3.595 0 50 CHAA Cc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)nc1 16603640 UKHQVMPMRSSLRE-UHFFFAOYSA-N 284.403 3.935 0 50 CHAA CC(C)(C)OCc1nc(-c2ncoc2-c2ccccc2)no1 1776006751 UTOQHSUERHHHGQ-UHFFFAOYSA-N 299.330 3.707 0 50 CHAA COCC[C@@H]1CCCN(Cc2sccc2Cl)C1 670434626 JCWDPXZLXWWMBW-NSHDSACASA-N 273.829 3.650 0 50 CHAA O=C(NC[C@H]1CCCC12CC2)N[C@H]1CCCC2(CCC2)C1 2325879602 AMIVHIQEDARNRL-CABCVRRESA-N 290.451 3.979 0 50 CHAA Cc1nc2ccccc2n1C(=O)c1ccccc1Cl 292110 DZVBGFQNGDVNDT-UHFFFAOYSA-N 270.719 3.687 0 50 CHAA COc1cccc(C(=O)Nc2cccc(Cl)c2C)c1 299872 LKDXEOJHHDNIFN-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3 354967 WWZVTLIQPPVZEL-UHFFFAOYSA-N 283.371 3.615 0 50 CHAA biogenic Cc1ccc(NC(=O)COc2ccc(C)cc2C)c(C)c1 362308 SJRHYIWQVRTGTA-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1cc(OCC(=O)Nc2ccccc2C)ccc1Cl 455373 XXUGECYCVPIEQJ-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1ccc(C(=O)N(C)Cc2ccccc2)c(Cl)c1 613889 DAROHBGTZXFSAZ-UHFFFAOYSA-N 273.763 3.921 0 50 CHAA CCCCCCc1nnc(NC(=O)C(C)(C)C)s1 2842390 IYUYNAMJYOMYBA-UHFFFAOYSA-N 269.414 3.646 0 50 CHAA Cc1cc(C)n2cc(COc3ccc(Cl)cc3)nc2n1 4136860 YRPODFYOIWNGPU-UHFFFAOYSA-N 287.750 3.579 0 50 CHAA c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1 4256850 DKPRGKDYGLKMLF-UHFFFAOYSA-N 276.343 3.615 0 50 CHAA CCc1c(-c2n[nH]c(=S)n2CC)csc1C 6359067 ZFCWPEMEWNEZHA-UHFFFAOYSA-N 253.396 3.560 0 50 CHAA O[C@@H](c1ccccc1)c1cccc(C(F)(F)F)c1 156397 KRMIEGLFYDWJOT-ZDUSSCGKSA-N 252.235 3.787 0 50 CHAA biogenic,in-vitro c1ccc2oc(CCc3nc4ccccc4o3)nc2c1 354948 LRZANFIUXIFMFK-UHFFFAOYSA-N 264.284 3.754 0 50 CHAA CCN(C(=O)C1[C@@H]2CCCC[C@@H]12)c1ccccc1F 252570447 WTNUFUJWNBVXKS-VXGBXAGGSA-N 261.340 3.615 0 50 CHAA COc1ccc([C@@](C)(CCN(C)C)c2ccccc2)cc1 71771141 QUWYMXKOCXTRQY-IBGZPJMESA-N 283.415 3.953 0 50 CHAA CCc1nc(CNCc2nc(C(C)C)cs2)cs1 125660260 NTQQTWNSEWAZBB-UHFFFAOYSA-N 281.450 3.575 0 50 CHAA FC(F)c1nnc(N2CCC[C@H]2/C=C/c2cccs2)o1 367794558 SNBSKRAQWFCTGM-CYNONHLPSA-N 297.330 3.751 0 50 CHAA O=C(O)/C(=C\c1ccccc1)c1cccc(Cl)c1 71772910 OUZCEZXNOWTFPK-ZROIWOOFSA-N 258.704 3.965 0 50 CHAA CCCc1cn(C2CCN([C@@H](C)CCC(C)C)CC2)nn1 48234086 FOVUWYXGJPXPJM-HNNXBMFYSA-N 292.471 3.692 0 50 CHAA CC1(C)C[C@H](OC=O)[C@]23CCC[C@@](C)(CC[C@@H]12)C3 256605700 WXBDWVKJVASAHR-SDADXPQNSA-N 250.382 3.935 0 50 CHAA CN(C)CCO[C@H](c1ccc(F)cc1)c1ccccc1F 252510312 ZGSVAPHMVNXVJF-QGZVFWFLSA-N 291.341 3.632 0 50 CHAA Fc1ccc(Cl)c(I)c1Cl 263625157 XGCQTKSRYLDBQT-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA Cc1sc(-c2ccsc2C(F)(F)F)nc1CCO 585133971 OAACNCLZUJASOR-UHFFFAOYSA-N 293.335 3.734 0 50 CHAA CC1(CNC(c2ccccc2)c2ccccc2)OCCCO1 190655982 LUWYJBJPSADCGH-UHFFFAOYSA-N 297.398 3.519 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1681705119 WIUSNFLAFQBYAN-ARLBYUKCSA-N 278.440 3.833 0 50 CHAA CC(C)Oc1ccccc1NC(=O)c1cccs1 50015 OVIPKFSXWVODDQ-UHFFFAOYSA-N 261.346 3.788 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)o1 433657 LNBKHBYOYSKRTP-FNORWQNLSA-N 263.243 3.518 0 50 CHAA C[C@]12C[C@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2 1772817039 FRGROCBLFGWWOC-WMLDXEAASA-N 299.805 3.639 0 50 CHAA CN(C)C(=O)c1ccc(-c2cc(Cl)c(O)cc2F)s1 1772708899 FBUACNAPIKZWHG-UHFFFAOYSA-N 299.754 3.615 0 50 CHAA CCOC(=O)Nc1ccc(Br)cc1CC 13327595 NVBXWMZLUZFFJB-UHFFFAOYSA-N 272.142 3.580 0 50 CHAA Cc1ccccc1-c1cc(C(=O)O)c2ccccc2n1 442692 YLQGICXPTGQXFS-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA in-vitro CC(C)C[C@H](C)c1nc(Cc2ccc3n[nH]cc3c2)no1 809495763 DPRFTOMQUDOLEA-NSHDSACASA-N 284.363 3.686 0 50 CHAA CCCc1ccc(C(=O)Nc2cc(C)c3nccn3c2)cc1 1129294057 CCZLQTOLPXXHKP-UHFFFAOYSA-N 293.370 3.848 0 50 CHAA O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1F 38068113 UGRHWVWTCWQIEO-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro c1ccc2c(c1)CCCC[C@H]2CNC1([C@@H]2CCOC2)CC1 2325784239 MDCRDXRVPCVPEE-DLBZAZTESA-N 285.431 3.655 0 50 CHAA CC[C@@H](C(=O)N(C)c1ccccc1)c1ccccc1 30600 CNMYWOVUTPAJMI-MRXNPFEDSA-N 253.345 3.843 0 50 CHAA CC(C)C(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1 150330 XSHBTYFVZWCUBJ-UHFFFAOYSA-N 283.327 3.500 0 50 CHAA Cc1cc(C)cc(OCC(=O)OCc2ccc(F)cc2)c1 150903 YRGCPVRRMCDXIE-UHFFFAOYSA-N 288.318 3.565 0 50 CHAA Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1 196360 RLGFOANQWWYTCF-UHFFFAOYSA-N 268.360 3.940 0 50 CHAA Cc1cc(C)n2nc(-c3cccc(Cl)c3)cc2n1 280559 PJNIFCMTUFRVGI-UHFFFAOYSA-N 257.724 3.667 0 50 CHAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1 293767 OLAVNOUPIGPWQY-UHFFFAOYSA-N 288.350 3.925 0 50 CHAA Clc1ccccc1CN1C2=NCCN2c2ccccc21 301939 SCDIPTLCXZNPCQ-UHFFFAOYSA-N 283.762 3.536 0 50 CHAA COc1ccccc1NC(=O)c1c(F)cccc1Cl 439324 YMEYPLYQSLZZHK-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 446964 OOEUDRFGNWLCAF-YOEHRIQHSA-N 283.371 3.721 0 50 CHAA NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 1073753 CFJBPYXIOBOMOQ-UHFFFAOYSA-N 288.759 3.716 0 50 CHAA O=C(Nc1c(F)cccc1F)c1ccccc1Cl 2858828 KJVZQRIIDQSCNX-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA Cc1cc(C(=O)O)c(C)n1CCc1c[nH]c2ccccc12 6667811 RHHQMBPGVOBYNZ-UHFFFAOYSA-N 282.343 3.527 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2)cc1C 9140025 RFBCDRJBSOQKSE-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA COc1ccccc1NC(=O)c1ccc(Cl)cc1F 9609463 BPZNNDRZZCAWON-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA C[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1 25665507 JBHPXIYKUOHIQM-FNORWQNLSA-N 265.163 3.988 0 50 CHAA c1ccc2cc(Cn3nnc4ccccc43)ccc2c1 5521350 GGGNLCPTTVEVOS-UHFFFAOYSA-N 259.312 3.633 0 50 CHAA CC1=C(C)C[C@@H](C(=O)c2ccc(C)cc2)[C@@H](C(=O)O)C1 2468996 LSCGIYLABOLXML-CABCVRRESA-N 272.344 3.625 0 50 CHAA Cc1cc(C2CCC2)nc(N[C@@H](c2nccn2C)C(C)C)n1 71750619 MCWGRWCTIIFCQD-OAHLLOKOSA-N 299.422 3.595 0 50 CHAA Cc1ccc2nc([C@@H]3CCCN3Cc3cccnc3)[nH]c2c1 77505102 VEHYKGKKGLHWFZ-KRWDZBQOSA-N 292.386 3.603 0 50 CHAA CC(C)OC(=O)N1CCCC[C@H]1c1ccc(F)cc1 72137140 WQKAQIHBHCXVNS-AWEZNQCLSA-N 265.328 3.898 0 50 CHAA CCc1cnc(C)nc1-c1cc(C)c(OC)c(C)c1 426370880 YZXPZPBXUAFCGQ-UHFFFAOYSA-N 256.349 3.640 0 50 CHAA CC[C@@H]1C=CCN1C(=O)c1oc2cc(C)ccc2c1C 91643915 DSCUCXPJBRYFDO-CYBMUJFWSA-N 269.344 3.840 0 50 CHAA C[C@H](CC(=O)N1CCCSC1=S)CC(C)(C)C 725374839 HOQFSXGTYIGGHN-SNVBAGLBSA-N 273.467 3.699 0 50 CHAA Cc1cccc([C@@H](NC(=O)C2CCCCCC2)C2CC2)n1 584902255 VZMBXWQNBWEGNN-KRWDZBQOSA-N 286.419 3.928 0 50 CHAA CNc1nc(-c2cccc(F)c2)cc(-c2c(C)noc2C)n1 824091316 VXKDQVOFWCYYCD-UHFFFAOYSA-N 298.321 3.596 0 50 CHAA Cc1n[nH]c(C)c1NC(=O)N1CCC(C)(CC(C)C)CC1 952845926 MGEULMJKOVQFEJ-UHFFFAOYSA-N 292.427 3.707 0 50 CHAA Cc1ccc(-c2nc(-c3ccncc3)no2)c(C(C)C)n1 585133535 LGXWFNBXRSLYSA-UHFFFAOYSA-N 280.331 3.625 0 50 CHAA CCC(=O)N(C)c1ccc(NCc2ccccc2F)cc1 1657894279 BYFCMKSLKTYFBL-UHFFFAOYSA-N 286.350 3.811 0 50 CHAA Cc1cc(C)n(-c2cc(Cl)nc(-c3ccccc3)n2)n1 826981 KFRDXZFTFVQGDV-UHFFFAOYSA-N 284.750 3.600 0 50 CHAA Cc1ccc(C)c(-c2cc(C)c(C(=O)O)c(C)n2)c1 1529196739 GIXLYECTJROZPG-UHFFFAOYSA-N 255.317 3.680 0 50 CHAA CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C 13326441 JZHWXFABKPJFCH-MRXNPFEDSA-N 287.334 3.930 0 50 CHAA Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1CO 163964908 OQWBNVABQZFHSE-UHFFFAOYSA-N 272.222 3.646 0 50 CHAA N[C@@H](c1cccc(Cl)c1)c1cccc(OC(F)F)c1 127561191 QXLRJTWVPVDTLD-ZDUSSCGKSA-N 283.705 3.990 0 50 CHAA CCc1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC 314076 QSLWUBDWAKVULT-UHFFFAOYSA-N 296.322 3.737 0 50 CHAA biogenic Nc1cc(C(F)F)c(Br)c(C(F)F)c1 1857783454 QDHMUDIERZHLQN-UHFFFAOYSA-N 272.039 3.907 0 50 CHAA O=c1oc2ccccc2cc1-c1nc(-c2cccs2)no1 1420891 VPZBKVHRWARXMA-UHFFFAOYSA-N 296.307 3.572 0 50 CHAA Cn1ncc2ncc(-c3ccc(C(F)F)s3)cc21 2325863136 XJKXDTHTANXHLJ-UHFFFAOYSA-N 265.288 3.634 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1 102744 WQXSBOMBIFWLFW-UHFFFAOYSA-N 256.088 3.839 0 50 CHAA COc1ccccc1NC(=O)C[C@H](C)c1ccccc1 318923 ABGMMEHHMLYMRH-ZDUSSCGKSA-N 269.344 3.828 0 50 CHAA COc1ccccc1-n1c(C)c(C(C)=O)c2cc(O)ccc21 348952 WHKMIMYZFPAIJT-UHFFFAOYSA-N 295.338 3.856 0 50 CHAA O=C(O)c1ccccc1C(=O)c1cc(Cl)ccc1Cl 437599 QEHSEHBYRXACBO-UHFFFAOYSA-N 295.121 3.923 0 50 CHAA CC[C@H]1CCCCN1C(=O)CCCc1ccccc1 860510 DILNABHPCIRKMY-INIZCTEOSA-N 259.393 3.800 0 50 CHAA CCCCN(c1ccccc1)S(=O)(=O)c1ccccc1 3155239 BSODSUPDZAICEH-UHFFFAOYSA-N 289.400 3.682 0 50 CHAA Cc1cccc(CC(=O)NCCc2cccc(Cl)c2)c1 6731389 GDVMNTMLTSVMTE-UHFFFAOYSA-N 287.790 3.550 0 50 CHAA CC[C@H]1CCc2sc(C(=O)Nc3nccs3)cc2C1 8481824 GOCFLYXLPONPOC-VIFPVBQESA-N 292.429 3.972 0 50 CHAA Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1 153679 CWHKSVGUSBSCQP-UHFFFAOYSA-N 292.216 3.719 0 50 CHAA COC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 2754872 SQRQKNNCJSIEDP-UHFFFAOYSA-N 277.323 3.997 0 50 CHAA O[C@H]1CC[C@H](N[C@@H](Cc2ccccc2)c2ccccc2)CC1 318457758 NUBSNUZNEWSYGN-UFYCRDLUSA-N 295.426 3.864 0 50 CHAA COc1ccc(-c2ncnc3scc(C)c23)c(OC)c1 32576695 HOGNBGJTMLICIF-UHFFFAOYSA-N 286.356 3.684 0 50 CHAA Cc1cc2cc(CN3CC([C@@H]4CCOC4)C3)oc2cc1C 376020646 HALJCPXUGOZWPM-CQSZACIVSA-N 285.387 3.518 0 50 CHAA S=C(NCc1cccnc1)Nc1ccc2ccccc2c1 44051473 HINGPNWZDGGIQH-UHFFFAOYSA-N 293.395 3.721 0 50 CHAA Cc1cc(C)c2[nH]c(C(=O)N(C)Cc3ccoc3)c(C)c2c1 91964876 YCCLVENIRZJUJX-UHFFFAOYSA-N 296.370 3.958 0 50 CHAA CCn1ccc2c(CN3CC(c4ccccn4)C3)cccc21 252494911 OHTFNYCUVBJUGV-UHFFFAOYSA-N 291.398 3.656 0 50 CHAA CC(=O)c1cc(Cl)cc(Cl)c1OC(F)F 263624439 QLXXPKDHWPXFFE-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA O=Cc1c(F)cccc1-c1ccc(F)c(F)c1F 395111310 ZWKFDMCRAXVMGS-UHFFFAOYSA-N 254.182 3.723 0 50 CHAA Cc1ncccc1CN[C@H]1C[C@H](c2ccc(F)cc2)C1 552072023 QAUVOHVHGJVKJX-JCNLHEQBSA-N 270.351 3.565 0 50 CHAA CC(C)c1ccc(-c2ccc(-c3cn[nH]c3)cc2)nn1 1875246423 GLAKGJWVYNQMJB-UHFFFAOYSA-N 264.332 3.657 0 50 CHAA Cc1noc(C)c1CCN[C@H]1CCC[C@@H](C(F)(F)F)C1 129793895 DFPONRXTYWAOFY-NEPJUHHUSA-N 290.329 3.545 0 50 CHAA C[C@@H](NC(=O)Cc1c(F)cccc1Cl)C(C)(C)C 12381095 ODTCBBTYRZJTNJ-SECBINFHSA-N 271.763 3.572 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)c2ccc(CC)cc2)cc1 12651460 RLFWJONUZDITJM-UHFFFAOYSA-N 296.370 3.850 0 50 CHAA C[C@H](C[C@@H]1OC[C@@H](CN2CCCCC2)O1)CC(C)(C)C 13509665 HFXRXQYPTWPANL-BZUAXINKSA-N 283.456 3.676 0 50 CHAA COc1ccc(C(=O)NCCC2=CCCCC2)cc1C 13945945 OZXXXSKVZGAGLJ-UHFFFAOYSA-N 273.376 3.624 0 50 CHAA CCCCOc1ccc(NC(=O)CC)c2cccnc12 15841167 QNEQLHUSUDSFEY-UHFFFAOYSA-N 272.348 3.762 0 50 CHAA O=C(O)c1csc(-c2cccc(C(F)(F)F)c2)n1 167580 OMMDRDBAUFWKPT-UHFFFAOYSA-N 273.235 3.527 0 50 CHAA in-vitro O=C(O)c1cc(-c2ccncc2)nc2c(Cl)cccc12 2521455 MAIRAKWMTLFTER-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA in-vitro Cc1cc(Cl)cc(C)c1OCCOCCNC(C)(C)C 2975033 PWHYPINLKDDWMB-UHFFFAOYSA-N 299.842 3.740 0 50 CHAA CC(=O)c1cccc(NC(=S)Nc2ccc(F)cc2)c1 46169 DSCVSUMCXVBBHV-UHFFFAOYSA-N 288.347 3.837 0 50 CHAA CN1CCc2c(c3ccccc3n2-c2ccccc2)C1 190276 SYYHFBXFRBCBKQ-UHFFFAOYSA-N 262.356 3.618 0 50 CHAA O=C1N[C@@H](c2c(Cl)cccc2Cl)Nc2ccccc21 410199 XNEJBORZTLAGGQ-ZDUSSCGKSA-N 293.153 3.848 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1F 580021 IHKQPKSQSNMSGZ-OAHLLOKOSA-N 273.307 3.622 0 50 CHAA COc1ccc(OCCCC(=O)Nc2ccccc2C)cc1 1778170 IJSBYKVMYVQVLF-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA Cc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1 2918399 BTRPBSQRBUFFHP-UHFFFAOYSA-N 282.368 3.524 0 50 CHAA CSc1ccccc1C(=O)Nc1ccccc1F 4850909 NCZRLGFZTGUOKT-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA Cc1noc(C)c1C(=O)Nc1ccccc1C(C)(C)C 6232437 ADFPLVGWMVQQRV-UHFFFAOYSA-N 272.348 3.841 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)NCc2ccncc2)cc1 6699296 ZNNUFCMVORSFTH-ZDUSSCGKSA-N 283.375 3.917 0 50 CHAA CC[C@@H](C)Sc1nnc(NC(=O)c2cccs2)s1 6703632 FYGSKKYZJJTACS-SSDOTTSWSA-N 299.446 3.743 0 50 CHAA CC[C@H](NC(=O)Cc1cccs1)c1ccccc1 6742259 AJNVHGXUPXNTLB-AWEZNQCLSA-N 259.374 3.558 0 50 CHAA CC(C)NCc1cccc(OCc2ccc(F)cc2)c1 10435947 CCERPQSYPYHXGN-UHFFFAOYSA-N 273.351 3.903 0 50 CHAA CCCc1cc(Br)c(N)c(Br)c1 152814 DTMCGFMOLUVBPL-UHFFFAOYSA-N 293.002 3.746 0 50 CHAA CCC(C)(C)NC(=O)c1csc2c1CCCC2 6273008 WZSYMPZCIUTELF-UHFFFAOYSA-N 251.395 3.545 0 50 CHAA Cc1cc(O)nc(C(=O)N(C)[C@@H](C)c2ccc(C)cc2C)c1 331201016 PXDITXAGAOCALQ-AWEZNQCLSA-N 298.386 3.546 0 50 CHAA CCc1ccc([C@@H]2C[C@@H](C)CCN2Cc2cc[nH]c(=N)c2)o1 331935905 QKQOPZDEOYTYFD-BBRMVZONSA-N 299.418 3.623 0 50 CHAA CC[C@H](Cc1ccccc1)c1nc(-c2cccnc2)no1 603631240 MWRUYNKZCXMFKE-CQSZACIVSA-N 279.343 3.868 0 50 CHAA C[C@H](N(C)C(=O)c1cnc(-c2ccco2)s1)C1(C)CC1 175594629 YUHJWSXTBCOOAS-JTQLQIEISA-N 290.388 3.664 0 50 CHAA Cc1ccc(CNC(=O)c2ccn(C(C)(C)C)c2)s1 220405265 POFCRFXYPSNXBF-UHFFFAOYSA-N 276.405 3.543 0 50 CHAA CN(c1nnc(C(F)F)o1)[C@H]1CCC[C@@H]1c1ccccc1 298856631 JGILGTCNPVVVFK-NEPJUHHUSA-N 293.317 3.780 0 50 CHAA CC(C)(C)NCCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 219523808 HHRYKEYUWVUYIQ-DVOMOZLQSA-N 253.430 3.606 0 50 CHAA CCOC(=O)[C@H](Nc1cccc(F)c1)c1ccccc1 194211 KHKRXSXTKPPCSI-OAHLLOKOSA-N 273.307 3.542 0 50 CHAA CC(C)CN(Cc1cncn1C(C)C)CC(C)C 222439840 JCRFTZRQACKPRT-UHFFFAOYSA-N 251.418 3.578 0 50 CHAA CC(C)n1ccnc1-c1ccc(-c2cn[nH]c2)cc1 1875245437 ZRXMRIXLEZYTPB-UHFFFAOYSA-N 252.321 3.521 0 50 CHAA Clc1cc(Br)ccc1Br 397132 LOWQAATYMJIWOG-UHFFFAOYSA-N 270.351 3.865 0 50 CHAA in-vitro CCC(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 5046749 YCXVMYISLZKCSN-UHFFFAOYSA-N 284.290 3.982 0 50 CHAA CCCc1n[nH]c(SCc2ccccc2Cl)n1 5686253 NNMNFKQMDNPDNV-UHFFFAOYSA-N 267.785 3.703 0 50 CHAA O=C(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1 13080039 XUPCVKCPGXGXEO-UHFFFAOYSA-N 296.244 3.983 0 50 CHAA C[C@H](c1ccccc1)N1CCn2c(nc3ccccc32)C1 19855513 MHEAKYSIFGJRGF-CQSZACIVSA-N 277.371 3.613 0 50 CHAA Cc1ccc(-c2nccn2C2CCOCC2)c2cccnc12 1857672724 YHHFKLIVCLFQTK-UHFFFAOYSA-N 293.370 3.758 0 50 CHAA CCN1CCC[C@@H](n2ccnc2-c2ccc(F)cc2C)C1 1857696626 JROVXFBABBRSOI-OAHLLOKOSA-N 287.382 3.654 0 50 CHAA FC(F)(F)c1cccc(-c2nccn2C2CCOCC2)c1 1857727919 FUFZWTWTNZCJDO-UHFFFAOYSA-N 296.292 3.920 0 50 CHAA O=C(c1ccc(-c2ccc(O)cc2)cc1)N1CCCCC1 32587371 QOQODQYWGUOWCJ-UHFFFAOYSA-N 281.355 3.685 0 50 CHAA in-vitro COc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1 188991 UYXLZQXWQMBYSA-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA O=C(NCc1ccncc1)Nc1ccc(Cl)c(Cl)c1 398185 FUIZSVWEHSCHTN-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1 443660 AMTLMINJXFFKAB-GFCCVEGCSA-N 257.358 3.806 0 50 CHAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F 1724410 XPHPBNGAXWJHHP-UHFFFAOYSA-N 277.245 3.759 0 50 CHAA CC(C)(C)NC(=O)C[C@H](c1ccccc1)c1ccccc1O 2818057 OSEFZLVRZMUDPQ-MRXNPFEDSA-N 297.398 3.829 0 50 CHAA CCN(CC)CCCCCOc1ccc(F)cc1 2899132 QBPXTPVYAXWZMX-UHFFFAOYSA-N 253.361 3.717 0 50 CHAA CCCCCC[C@H](C)S(=O)(=O)c1ccccc1 3132720 PNIHDTDKDYLWPI-ZDUSSCGKSA-N 254.395 3.819 0 50 CHAA COc1cc(NC(=O)c2cccc(C)c2)ccc1C 4869021 KVKYZVLJEPTDOY-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA COc1cccc(NC(=O)Nc2cc(F)ccc2F)c1 6700056 LPKRJHRDGZHRIX-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA CCOc1ccccc1CNCc1ccc(C)cc1 6729615 DQWRMRMLAMDZNO-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA COc1ccccc1-c1noc(/C=C/c2cccs2)n1 109455728 XBNHVZFJIFJACP-CMDGGOBGSA-N 284.340 3.977 0 50 CHAA CCN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101671674 RTMKQKIZAXOKDA-UHFFFAOYSA-N 264.328 3.564 0 50 CHAA C[C@@H](c1cccc(-c2cc(O)c(F)c(F)c2)c1)N(C)C 65383356 AABVPIYNVBURSL-JTQLQIEISA-N 277.314 3.960 0 50 CHAA CC(=O)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl 1397409 ATCNQEAVIYDOML-ZCFIWIBFSA-N 283.702 3.823 0 50 CHAA Cc1ccc([C@@H]2C[C@H](C(F)F)n3nccc3N2)cc1 2784691 UBBGIRLKGPHESJ-NWDGAFQWSA-N 263.291 3.555 0 50 CHAA CCc1onc(C)c1NCc1cnc(C(C)(C)C)s1 328593026 UNBFSTQVYVUSKO-UHFFFAOYSA-N 279.409 3.912 0 50 CHAA c1nc(N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)c2sccc2n1 241707108 QMQQHXJQEXKBSC-VXUPGSCNSA-N 285.416 3.928 0 50 CHAA O=C(Cc1cccnc1)N1CCCC[C@@H]1c1cccc(F)c1 77541088 SBKDIPTZRGGYCI-QGZVFWFLSA-N 298.361 3.517 0 50 CHAA CN(Cc1ccc([C@H]2CCCCO2)o1)Cc1nccs1 215367261 VLLIKDWPOQKMIB-CYBMUJFWSA-N 292.404 3.610 0 50 CHAA O[C@H](c1cccc(Cl)c1)c1ncnn1C1CCCCC1 91665401 DUUDWTIUBLNMKV-CQSZACIVSA-N 291.782 3.518 0 50 CHAA CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1 90470936 ULUBAPWNHROTEU-UHFFFAOYSA-N 282.752 3.717 0 50 CHAA in-vitro Cc1c(Br)c(F)cc(F)c1Br 263625124 WYYBHXCNJNVQRO-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA Brc1cnc2[nH]cc(Cc3ccccc3)c2c1 685943869 FSTYDBJENSMQQE-UHFFFAOYSA-N 287.160 3.916 0 50 CHAA Cc1noc(C)c1[C@@H](C)CNC[C@@H](C)c1ccccc1 194519856 PAFSCRLDADODMS-OLZOCXBDSA-N 272.392 3.788 0 50 CHAA COCC1(CNCc2oc3ccc(C)cc3c2C)CCC1 1506408854 XZLDMOMGYBZZBB-UHFFFAOYSA-N 287.403 3.956 0 50 CHAA CCC(C)(C)NC(=O)Nc1cc(Cl)ccc1OC 6741837 LBOPQYJHVXXGNL-UHFFFAOYSA-N 270.760 3.659 0 50 CHAA CC[C@@H](OC(C)C)c1nnc2n1-c1ccccc1SC2 1772809608 BBLLABFSRADUAG-GFCCVEGCSA-N 289.404 3.749 0 50 CHAA CCCCONC(=O)Nc1cccc2ccccc12 5466067 DMDVSMQPCMWRNN-UHFFFAOYSA-N 258.321 3.693 0 50 CHAA CCCc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1 16603444 JJOBNIBXGUCNLP-ZDUSSCGKSA-N 268.360 3.525 0 50 CHAA O=C1CCCN1[C@@H]1C[C@H](c2ccccc2)Nc2ccccc21 5332011 VAGNKUQGTBABTE-QZTJIDSGSA-N 292.382 3.907 0 50 CHAA Cc1cccc2c(C(=O)O)cc(-c3ccccc3)nc12 6659582 KNNHBYHNBLIQDB-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA biogenic,in-vitro c1ccc([C@H]2C[C@@H](CNCc3ccc4c[nH]nc4c3)C2)cc1 1875267455 JKYYPLRRDFFJKV-RHNCMZPLSA-N 291.398 3.846 0 50 CHAA O=C(COC1CCC1)N(C1CC1)[C@@H]1CCCc2ccccc21 1875342842 JPLPXUVXUMUAKD-GOSISDBHSA-N 299.414 3.624 0 50 CHAA CCCNCc1cccc(-c2cc3c(cc2OC)OCO3)c1 2100556209 INRGZLQKTIWGBA-UHFFFAOYSA-N 299.370 3.591 0 50 CHAA COCCSCc1nc2cc(Cl)cc(Cl)c2[nH]1 2325703445 SKLAKTQVHOCRNA-UHFFFAOYSA-N 291.203 3.749 0 50 CHAA CCOc1ccc(C(=O)N(CC)Cc2ccccc2)cc1 29957 AQTOPVSWMIIXJL-UHFFFAOYSA-N 283.371 3.748 0 50 CHAA Cc1ccc(N2C(=O)CS[C@H]2c2ccc(F)cc2)cc1 179957 XIYYIJMNJAUFBO-INIZCTEOSA-N 287.359 3.913 0 50 CHAA Cc1ccccc1[C@@H]1C[C@H](c2cccs2)Nc2ncnn21 223012 ZTSAUJLQGOIQAM-KGLIPLIRSA-N 296.399 3.794 0 50 CHAA Nc1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1 348469 XVJWVMAMAOICSB-UHFFFAOYSA-N 273.335 3.752 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)CCc2ccccc2)cc1 451075 PEEJAUDONBRROT-HNNXBMFYSA-N 297.398 3.895 0 50 CHAA Cc1ccc(C(=O)NCCCc2ccccc2)cc1C 2753926 CANWROQYHDBVOD-UHFFFAOYSA-N 267.372 3.666 0 50 CHAA COc1ccccc1OCCCCSC(C)C 3106103 HXDIHOQGOXGNQU-UHFFFAOYSA-N 254.395 3.996 0 50 CHAA Cc1ccc(OCCCc2c(C)n[nH]c2C)c(C)c1 3681024 UZAAUCJAALWLAC-UHFFFAOYSA-N 258.365 3.655 0 50 CHAA CC(C)(C)[C@]1(O)[C@@H]2CCCC[C@@H]2C(=O)N1c1ccccc1 4775592 DZYIOWGUAGPDHB-HDMKZQKVSA-N 287.403 3.574 0 50 CHAA COc1ccc(CNC(=O)Nc2ccc(C)cc2C)cc1 6741337 XGANDFIPKBHFIR-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA CC(C)=CCC[C@@H](C)NCC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2 102323425 PWBLZEWFUBCVNI-HZYXIXSESA-N 291.479 3.898 0 50 CHAA CCCOc1cccc(NC(=O)c2ccccc2)c1 9780090 NRKYDRRNCNLYGI-UHFFFAOYSA-N 255.317 3.728 0 50 CHAA CCC(=O)c1cccc(-n2ccnc2-c2ccccn2)c1 65374573 LPSVRZRBLSNMKL-UHFFFAOYSA-N 277.327 3.527 0 50 CHAA CCCCCCOC(=O)/C=C\C(=O)OCCCCCC 100050002 QMCVOSQFZZCSLN-QXMHVHEDSA-N 284.396 3.790 0 50 CHAA C[C@H]1CN(CCCCOc2cccc(Cl)c2)C[C@H](C)O1 20167294 WPIVZRDEHDUZOB-KBPBESRZSA-N 297.826 3.608 0 50 CHAA CCc1c[nH]nc1[C@H]1CCCN(C[C@H]2CC=CCC2)C1 20453047 VKIFRHJNCNERMG-HOCLYGCPSA-N 273.424 3.508 0 50 CHAA CCc1ccc([C@@H]2C[C@@H](C(F)F)n3nccc3N2)cc1 2784985 HJRNFCBDDVTUEI-STQMWFEESA-N 277.318 3.809 0 50 CHAA COc1ccc(F)c(NCc2ccn(-c3ccccc3)n2)c1 123901958 ANSXXZZDQWWCIO-UHFFFAOYSA-N 297.333 3.632 0 50 CHAA CC(C)c1ccccc1N(C)C(=O)C1[C@H]2CCC[C@H]12 253432458 KKVZVEZTASROSM-KBPBESRZSA-N 257.377 3.819 0 50 CHAA C/C(=C/c1ccc(OC(F)F)c(F)c1)c1cnccn1 126523410 MUISNIABKGDCED-TWGQIWQCSA-N 280.249 3.778 0 50 CHAA Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)[C@H]1CC1(C)C 334330597 OPTPYAYKHAVKGA-ZIAGYGMSSA-N 289.423 3.516 0 50 CHAA Cc1cc(C)c(C(=O)O)cc1NC(=O)CC1CCCC1 262424637 BAHWZUJGMSHOKI-UHFFFAOYSA-N 275.348 3.520 0 50 CHAA CC(=O)N1N=C(c2ccc(C)s2)C[C@H]1c1cccs1 242389317 ZWDWIRGLQHCYQH-LBPRGKRZSA-N 290.413 3.816 0 50 CHAA O=Cc1cc(Cl)nc(-c2ccc(Cl)cc2)c1 43162863 RGNVGKRMVDGSBF-UHFFFAOYSA-N 252.100 3.868 0 50 CHAA C[C@@H](CCn1cccn1)NC1(c2cccc(Cl)c2)CC1 534667441 PXFSALBGRAHMMP-ZDUSSCGKSA-N 289.810 3.594 0 50 CHAA Cc1ccc(-n2nc(C3CC3)nc2C2CC2)c(C)c1 825158469 MWBHMCNOCMLMOC-UHFFFAOYSA-N 253.349 3.639 0 50 CHAA c1ccc([C@@H]2CN(Cc3cocn3)Cc3ccccc32)cc1 191924954 BQSQSDVZQPWSAZ-IBGZPJMESA-N 290.366 3.822 0 50 CHAA Cc1sccc1C=Cc1ncc(C(=O)O)c(C(C)C)n1 1857531900 ZXTWSEKNUMPMAK-UHFFFAOYSA-N 288.372 3.839 0 50 CHAA CC[C@H]1CCCCN1C(=O)Nc1ccc(F)cc1F 6725641 HVIITTMNRODWCG-NSHDSACASA-N 268.307 3.761 0 50 CHAA Cc1nc(N2CCCCCCC2)ncc1[C@@H](C)NC(C)C 11878905 CPPJKEJJTIJPAS-CQSZACIVSA-N 290.455 3.615 0 50 CHAA Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1 11892111 MPQSXWBRYQHUQC-UHFFFAOYSA-N 256.301 3.805 0 50 CHAA Cc1nc(N2CC=C(c3ccccc3)CC2)c2[nH]ccc2n1 1857695927 FHVBYUJJWBORDZ-UHFFFAOYSA-N 290.370 3.560 0 50 CHAA CCc1cc(-c2nccn2C[C@@H]2CC[C@H]3CCC[C@H]32)on1 1857732117 CHXIPWVSLKXJCR-VNHYZAJKSA-N 285.391 3.927 0 50 CHAA COc1nc2ccccc2cc1-c1cnc(C)c(N)c1C 1875250844 LUECEIFGACWZAZ-UHFFFAOYSA-N 279.343 3.504 0 50 CHAA C[C@@H](c1cccnc1)n1ccnc1-c1ccc(O)cc1Cl 1875249972 NZMCXGUZXNOEAK-NSHDSACASA-N 299.761 3.913 0 50 CHAA C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1433096 PFVWEAYXWZFSSK-RXMQYKEDSA-N 257.177 3.744 0 50 CHAA in-vitro Cc1cc(NC(=O)C2(C(F)F)CCCCC2)cnc1C 1875328865 PHVIHEDAOXEVIK-UHFFFAOYSA-N 282.334 3.853 0 50 CHAA FC(F)c1ccc(I)c(Cl)c1 238700333 ZYXJWEJUJGSRFF-UHFFFAOYSA-N 288.462 3.882 0 50 CHAA CCC[C@H](NC(=O)c1cccc(N)c1)c1cccs1 49540609 SDQIOBFMBDSJCO-ZDUSSCGKSA-N 274.389 3.602 0 50 CHAA Cc1ccnc(-c2noc(-c3cc(C4CC4)ccc3F)n2)n1 2325800644 ZRTFSMLFAMIVMV-UHFFFAOYSA-N 296.305 3.519 0 50 CHAA c1cc(CN2CC[C@@H]3CCC[C@@H]3CC2)c2cc[nH]c2n1 2325861663 WUQLDXWSXDQRLZ-OKILXGFUSA-N 269.392 3.575 0 50 CHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 29183 YQTYXQQORPXCPT-UHFFFAOYSA-N 295.791 3.555 0 50 CHAA COc1ccc(Nc2nc(-c3ccccn3)cs2)cc1 88221 HESWJWKRXGHKFQ-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA CCc1nn2cc(-c3ccc(Cl)cc3)nc2s1 204916 FKQJMSSKJAJPCW-UHFFFAOYSA-N 263.753 3.674 0 50 CHAA CCOc1ccc(NC(=O)COc2c(C)cccc2C)cc1 361041 AKXIEWYNGPVSJJ-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccco1 362647 YEZSNTMQOWTSBR-UHFFFAOYSA-N 272.087 3.544 0 50 CHAA O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccn1 476869 VLDZQLGBALTOTE-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA Cc1cc(C)cc(C(=O)NCCC2=CCCCC2)c1 496746 NURKWTWZKIBLMU-UHFFFAOYSA-N 257.377 3.924 0 50 CHAA Cc1ccc(C)c(OCCCC(=O)Nc2nccs2)c1 1779957 XJQVIFHMRXBDMW-UHFFFAOYSA-N 290.388 3.558 0 50 CHAA Fc1cccc2ncc(-c3nccc4ncccc34)cc12 2356137472 ZJPOVXHBAWTIMA-UHFFFAOYSA-N 275.286 3.984 0 50 CHAA CCN(CC)c1ccc(NC(=O)NC2CCCCC2)cc1 2755608 QCYKPKORTNNDNE-UHFFFAOYSA-N 289.423 3.987 0 50 CHAA COc1cccc(-c2noc(-c3ccc(C)cc3)n2)c1 4840702 AOHVAOUYDGYFBO-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA CCCc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 6731296 QFUWCZLXXMRKIQ-UHFFFAOYSA-N 293.363 3.579 0 50 CHAA Cc1cccc(CN2CCC(Cc3ccc(F)cc3)CC2)n1 20166717 UXWMOFDKRIUWHZ-UHFFFAOYSA-N 298.405 3.984 0 50 CHAA CC(=O)N1CCCn2c3c(c4cc(C)ccc42)CCC[C@H]31 1428037 WXILJSOOQUCTSI-QGZVFWFLSA-N 282.387 3.579 0 50 CHAA O=C(O)[C@H]1CCCCN1C(c1ccccc1)c1ccccc1 35287380 GKLOPSRZENLNSU-QGZVFWFLSA-N 295.382 3.715 0 50 CHAA CCn1nc(C(C)C)cc1C(=O)NCC(C)(C)CC(C)C 434178134 BDQFMIUNOFYGBL-UHFFFAOYSA-N 293.455 3.829 0 50 CHAA Cc1ccc(CN(C)CC[C@H]2CCCCO2)c2cccnc12 952869333 PIPIYNRZJQRWAZ-QGZVFWFLSA-N 298.430 3.934 0 50 CHAA CCc1cc(OCCO[C@@H]2CCCCO2)ccc1Cl 170616299 BQSYSMIGXVZFLE-OAHLLOKOSA-N 284.783 3.824 0 50 CHAA O=C(Nc1ccccc1NC1CC1)c1ccoc1C1CC1 585127451 AKGQCQFGNHFEIM-UHFFFAOYSA-N 282.343 3.984 0 50 CHAA CCc1cnc(C)nc1NCc1coc(-c2ccccc2)n1 1506406884 PMPNWMPNWVDQDA-UHFFFAOYSA-N 294.358 3.615 0 50 CHAA Cc1noc(-c2ccc(-c3csc(C)n3)s2)n1 904578182 BFBUEBMJDYCCJF-UHFFFAOYSA-N 263.347 3.538 0 50 CHAA CCCNC(=O)Nc1ccccc1Cc1ccccc1 6700002 JDCBYBRYXPGYFJ-UHFFFAOYSA-N 268.360 3.809 0 50 CHAA Cc1cc(O)ccc1C(=O)CSc1nc2ccccc2o1 5540300 MVRNSYUDKBGNIY-UHFFFAOYSA-N 299.351 3.817 0 50 CHAA CCCCC(CCCC)C1CCN(CCO)CC1 15442166 VNOJGOAHSZXTDW-UHFFFAOYSA-N 255.446 3.687 0 50 CHAA CC[C@@H](Sc1cccs1)C(=O)Nc1cc(C)on1 16225588 GYEBHPZKURASMV-SECBINFHSA-N 282.390 3.554 0 50 CHAA Oc1cc(C(F)(F)F)ccc1OCc1ccccc1 201078921 UPJYCUBASVWZQX-UHFFFAOYSA-N 268.234 3.990 0 50 CHAA c1cn([C@H]2CCOC2)c(-c2ccc(OC3CCCC3)cc2)n1 1857737057 VJPGAUBMVWOYHB-HNNXBMFYSA-N 298.386 3.833 0 50 CHAA Cc1cc2c(cc1C)[C@@H](c1ccc(F)cc1)CC(=O)N2 129564 LWTFGPHQTOCTEY-CQSZACIVSA-N 269.319 3.917 0 50 CHAA O=C(Nc1cccc(Cl)c1)N1CCCCCC1 95143 YUFQDZPPZGYQKQ-UHFFFAOYSA-N 252.745 3.748 0 50 CHAA CCc1ccccc1NC(=O)COc1ccccc1C 130092 DUKOYQOKHROERW-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA O[C@H]1CCCN(Cc2ccc(-c3cccc(Cl)c3)o2)C1 214077 WSXJQFNSAGSEJK-AWEZNQCLSA-N 291.778 3.557 0 50 CHAA C[C@H](NC(=O)CSc1ccc(F)cc1)c1ccccc1 470862 LMEUAALZKWNVQD-LBPRGKRZSA-N 289.375 3.795 0 50 CHAA CC(=O)Oc1ccc(C(=O)N[C@@H](C)CCCC(C)C)cc1 2989791 PVCNFEJIDOJQIZ-ZDUSSCGKSA-N 291.391 3.557 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc(OC)cc1 4826960 VIQWOXAGXRZLLV-UHFFFAOYSA-N 270.332 3.902 0 50 CHAA C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccncc1 6125158 DBUJCVPNZKKDAY-CYBMUJFWSA-N 276.339 3.726 0 50 CHAA CC(C)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2 6375505 OQIRPRTYNRDDFH-UHFFFAOYSA-N 297.354 3.834 0 50 CHAA CCOc1c(CN[C@H](C)c2ccccc2)cccc1OC 6702284 YSBIBYJLXUSZPO-CQSZACIVSA-N 285.387 3.945 0 50 CHAA COc1ccc(NC(=O)c2ccccc2OC(C)C)cc1 8722968 BPFRCQBDLVUNFM-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA Cc1c(F)cccc1-c1ccc(CNC[C@@H]2CCCO2)o1 225392242 PRCFDFCWQACROC-ZDUSSCGKSA-N 289.350 3.663 0 50 CHAA CCOc1cccc(NC(=O)COc2cc(C)cc(C)c2)c1 9816300 DQSDACHOQHTEOL-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA Cc1nc(C(=O)Nc2c(C)cccc2C(C)C)co1 22538421 LFRXOCLEBOSXIB-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA CCCc1nnc(S)n1-c1ccc(Cl)cc1Cl 6391486 ZIBFHIRCTGSWGW-UHFFFAOYSA-N 288.203 3.815 0 50 CHAA C[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1 23114821 ZBUQDYOUDXYFBP-HZPDHXFCSA-N 281.399 3.963 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2cccc(Cl)c2)c1 23114614 ANKOAXMWLXVZHG-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA CC/C(=C/c1ccc(Br)s1)[N+](=O)[O-] 336984 KFKMDACEUJVSHR-WAYWQWQTSA-N 262.128 3.538 0 50 CHAA CC(=O)c1cnc(Sc2ccc(Cl)cc2)nc1C 1390157 YRVMUIGGNQRQMP-UHFFFAOYSA-N 278.764 3.792 0 50 CHAA Cc1ccc(-c2cc(CNC(=O)C[C@@H]3C=CCC3)no2)cc1 222751722 HLKJMUNCYDCQTI-CQSZACIVSA-N 296.370 3.623 0 50 CHAA Fc1cc(C(F)(F)F)cc(Br)c1F 141178185 MYXGXAKANXIUDQ-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA Cc1ccc2c(C)c(-c3nc([C@H]4CCOC4)no3)oc2c1 96153380 MDSAEADVAFNHTN-NSHDSACASA-N 284.315 3.604 0 50 CHAA CCNCCO[C@H](c1ccccc1)c1ccc(C)cc1 96027137 HEURDLNVCKKRQX-GOSISDBHSA-N 269.388 3.711 0 50 CHAA CC(C)c1nnsc1CN1CC[C@H]1c1cccs1 240499977 NPYKXPPFLNJVJE-JTQLQIEISA-N 279.434 3.670 0 50 CHAA Fc1ccc(Cn2nc(C3CC3)nc2-c2ccco2)cc1 826589515 ASQVCWBLRCPAOZ-UHFFFAOYSA-N 283.306 3.603 0 50 CHAA CC[C@H]1CCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1685677711 KWNDMCNYIGGDBR-HNKHHVNMSA-N 278.440 3.833 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1 461696 AVYUVLHWLSMEJX-VOTSOKGWSA-N 276.698 3.526 0 50 CHAA CCOc1ccc2ccccc2c1CNC[C@H]1CCCO1 5019259 DBCSHZOYTICMCR-OAHLLOKOSA-N 285.387 3.507 0 50 CHAA CCCSc1nc(=O)c2c3c(sc2[nH]1)CC[C@H](C)C3 13522216 CPBIRHHJIOEGCD-QMMMGPOBSA-N 294.445 3.612 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1C 13945981 SVDWQCUNQVQYOR-HNNXBMFYSA-N 297.398 3.755 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)Cc2ccccc2C)cc1 14562323 ZFBGZDWVPKEBMA-UHFFFAOYSA-N 296.370 3.525 0 50 CHAA Cc1cc(F)ccc1-c1nccn1[C@H]1CCN(C)C[C@@H]1C 1857722402 GZKUPSWENFTMPS-BBRMVZONSA-N 287.382 3.510 0 50 CHAA COc1ccc(-c2cc(=O)c3ccc(C)cc3o2)cc1 280871 WFROFIVUBLIRJP-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic O=C(/C=C/c1ccccc1)N1CC[C@@H](c2ccccc2)C1 217179 FKRPYXCRUAIJQQ-IENJSVCTSA-N 277.367 3.716 0 50 CHAA CC[C@@H](C(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 263921446 FYPZSMLBVMDJNC-GOSISDBHSA-N 294.398 3.766 0 50 CHAA Fc1cccc([C@@H]2CC[C@H](NC3C[C@@H]4CC[C@H](C3)O4)C2)c1 1875334228 FYCPCFWRRYJOQF-HHAVVXDTSA-N 289.394 3.761 0 50 CHAA Cc1nnc(CN(CCSC(C)(C)C)C(C)(C)C)o1 252489481 JRUSWEASHQDZEV-UHFFFAOYSA-N 285.457 3.510 0 50 CHAA CSc1ccc(CNc2ccnc(C(F)(F)F)n2)cc1 91964491 GPKCTWCVXOUSLW-UHFFFAOYSA-N 299.321 3.829 0 50 CHAA Cc1cccc2c(=O)oc(-c3ccccc3Cl)nc12 68535 MOCSZHZXZSPFMB-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 9231975 QGXBDMJGAMFCBF-IWOANEAGSA-N 290.447 3.959 0 50 CHAA in-vitro Cc1cccc(OC(=O)COc2ccc(Cl)cc2C)c1 38400 SXBKWNHRQKQCAG-UHFFFAOYSA-N 290.746 3.941 0 50 CHAA O=C(CCC1CCCC1)Nc1ccc(Br)cn1 50010 SFDGAMGJKMVMDF-UHFFFAOYSA-N 297.196 3.753 0 50 CHAA CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 95135 RFVBDBYICMFWTI-UHFFFAOYSA-N 252.745 3.604 0 50 CHAA Cc1ccc(-c2noc(CN3[C@H](C)CCC[C@H]3C)n2)cc1 203401 CQUMGLVPEKJJSI-ZIAGYGMSSA-N 285.391 3.808 0 50 CHAA aggregator Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 407550 DXSYIXCBJMCHCK-UHFFFAOYSA-N 273.763 3.621 0 50 CHAA COc1c(C)cccc1C(=O)Nc1cccc2cccnc12 556633 CNAZYJNUEOAUPD-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA O=C1C[C@@H](c2cc(F)ccc2F)c2cc3c(cc2N1)CCC3 613194 ULAVWAAWEACZJD-ZDUSSCGKSA-N 299.320 3.928 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 2759065 ZIHCSSPPKOUGKT-KSSFIOAISA-N 295.382 3.648 0 50 CHAA CCCCOc1cccc(-c2cnc3cnccn23)c1 2356169990 PPPMDZISLWNRKX-UHFFFAOYSA-N 267.332 3.575 0 50 CHAA Clc1ccc(CNCc2ccccn2)cc1Cl 4413640 DJSKSKCQEQMUQF-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA COCCn1c(-c2ccc(C)cc2)nc2ccccc21 4809948 BYIFYPGQMLAOFP-UHFFFAOYSA-N 266.344 3.658 0 50 CHAA CCc1ccc(C(=O)N2C[C@@H]3C[C@H]4C[C@H]2C[C@H](C4)C3)cc1 102519190 SWNXOPCFHLKHMM-FIDQPZAXSA-N 283.415 3.900 0 50 CHAA Fc1cccc(C2(c3nc([C@@H]4CCCO4)no3)CCC2)c1 225598849 CIHFZLOTGGRROD-ZDUSSCGKSA-N 288.322 3.530 0 50 CHAA Cc1ccc(C)c(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101831622 BIEWTUZRMARXBF-LNLFQRSKSA-N 284.447 3.614 0 50 CHAA CC1(C)C[C@H](OC=O)[C@]23CCC[C@@](C)(CC[C@H]12)C3 104938026 WXBDWVKJVASAHR-VRKREXBASA-N 250.382 3.935 0 50 CHAA O=C(Cc1c(Cl)cccc1Cl)Nc1ccccn1 332171 AFZNTZTYGQFYEI-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA C[C@H](CCCC(C)(C)O)CCNCc1ccsc1 32561826 XDMUYYWDEGUVFO-CYBMUJFWSA-N 269.454 3.805 0 50 CHAA O=Cc1c(F)ccc(NC(=O)OCc2ccccc2)c1F 77011485 HXSDOJSDJQFUFX-UHFFFAOYSA-N 291.253 3.526 0 50 CHAA COc1ccccc1[C@@H]1CC(O)=Nc2c1cnn2C(C)(C)C 49545841 BHDITSXBKCBZDL-LBPRGKRZSA-N 299.374 3.770 0 50 CHAA CCOc1ccccc1-c1nc2c(cnn2[C@H](C)C2CC2)[nH]1 48087879 JZOLIGOSWPVNAD-LLVKDONJSA-N 296.374 3.796 0 50 CHAA CCc1nnc(N2C[C@@H](c3ccccc3)C(C)(C)C2)s1 426647886 HFJLZGSLLJNCOY-ZDUSSCGKSA-N 287.432 3.731 0 50 CHAA CCn1ccnc1[C@H]1CCCN(Cc2ccc(C)c(C)c2)C1 91493677 XOVDNLQRONKAFK-SFHVURJKSA-N 297.446 3.899 0 50 CHAA C[C@H](O)c1nc2cc(-c3ccc(Cl)cc3)ccc2[nH]1 96150935 YFLFKVRURHONKL-VIFPVBQESA-N 272.735 3.937 0 50 CHAA COCCC[C@H]1CCCCN1C(=O)c1ccc(F)c(C)c1 91829783 IUYYZUYRJYEHTR-OAHLLOKOSA-N 293.382 3.555 0 50 CHAA C[C@@H]1C[C@@H]1[C@H](Nc1cc(Cl)nc(N)n1)c1ccccc1 301270849 HNMGTPLWHKRSSX-OLUVUFQESA-N 288.782 3.521 0 50 CHAA COc1ccccc1CCCN1CCC2(CC1)CC2 679536091 KRXVCSMNKRLZIZ-UHFFFAOYSA-N 259.393 3.504 0 50 CHAA Cc1c(Cl)cc(C(C)C)c(OCC(=O)O)c1Cl 1776111118 JESIWBOYQKYQGZ-UHFFFAOYSA-N 277.147 3.889 0 50 CHAA CC[C@]12C[C@H]1CN(C(=O)c1ccccc1C(F)(F)F)C2 1772813211 VKUANOCQKUEAJM-IINYFYTJSA-N 283.293 3.578 0 50 CHAA Cc1ccc(O[C@@H](C)c2nc(-c3cccnc3)no2)cc1 5002365 ANBXSGALKXUUAB-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA CCc1ccc(NC(=O)c2ccc(C)c(NC(C)=O)c2)cc1 5050966 AAIVVKHAZVNBRG-UHFFFAOYSA-N 296.370 3.768 0 50 CHAA CC[C@H](NC(=O)Cc1cccs1)c1ccc(C)cc1 13329225 HHBFVOHANJEVOY-HNNXBMFYSA-N 273.401 3.867 0 50 CHAA O=C(O)c1ccc(Cl)c(NCc2ccc(F)cc2)c1 16577551 LDXUCTSBORLLQI-UHFFFAOYSA-N 279.698 3.789 0 50 CHAA CCC(=O)N1CCCC[C@H]1c1nc(C2CCCCC2)no1 328981363 DOXZQVZTYDPOHV-ZDUSSCGKSA-N 291.395 3.581 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1 34288717 JPRXSVQGASWWQE-UHFFFAOYSA-N 268.312 3.733 0 50 CHAA in-vitro COc1ccc([C@@H](C)NC(=O)CCc2ccccc2)cc1 50302 KAXRUIICQCRWFA-CQSZACIVSA-N 283.371 3.505 0 50 CHAA biogenic COc1ccc(CC(=O)Nc2ccccc2Cl)cc1 101368 KJRLKGASEBSMIU-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA biogenic c1ccc(-c2cc3c(N4CCCC4)ncnc3s2)cc1 160542 POIBQBDMOHFCFL-UHFFFAOYSA-N 281.384 3.959 0 50 CHAA Cc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1 237587 LWYPCPNQTUTXBI-UHFFFAOYSA-N 270.719 3.687 0 50 CHAA COCc1nc2ccccc2n1CCOc1ccc(C)cc1 246975 VCEPEHKFZPUVBX-UHFFFAOYSA-N 296.370 3.570 0 50 CHAA Brc1ccccc1Cn1cnc2ccccc21 255381 PZMXPZPMJWOSGF-UHFFFAOYSA-N 287.160 3.847 0 50 CHAA Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2F)c1 460766 OLEHWHDFLKTINS-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA Cc1ccc(CNC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1 463330 QYDHJSCBZOXZLT-INIZCTEOSA-N 297.398 3.696 0 50 CHAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C)on2)cc1 468261 YFJZQECUUJBKPR-LLVKDONJSA-N 288.347 3.514 0 50 CHAA Cc1cc(C)c2c(NC3Cc4ccccc4C3)nsc2n1 2356151034 NLCWGWYINYZZDF-UHFFFAOYSA-N 295.411 3.887 0 50 CHAA Cc1cc(C)c(OCCNC(C)(C)C)c(Cl)c1 2490276 IFTDYCKKBCKTAL-UHFFFAOYSA-N 255.789 3.724 0 50 CHAA Fc1ccc(OCCOc2cccc3cccnc23)cc1 2985811 MOEOLOFGZVIRBW-UHFFFAOYSA-N 283.302 3.832 0 50 CHAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCC1 3907676 XRPBSFAVYLAOMH-UHFFFAOYSA-N 290.750 3.621 0 50 CHAA COc1c(Cl)cc(Cl)cc1CNCc1ccco1 4942821 ROHUGCLFRQDYLR-UHFFFAOYSA-N 286.158 3.885 0 50 CHAA CC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1C 6745619 DDSOKZPFZVUEOW-QGZVFWFLSA-N 280.371 3.836 0 50 CHAA O=C([C@@H]1C[C@@H]1c1ccco1)N1CCC[C@H]1c1ccc(F)cc1 225234225 ATEVPZOJIBNDIH-XHSDSOJGSA-N 299.345 3.886 0 50 CHAA CCOc1cc(CN2C[C@H](C)C[C@@H](C)C2)ccc1OC 23283310 WFGJHTWSAFUEAQ-ZIAGYGMSSA-N 277.408 3.572 0 50 CHAA OCc1ccc(CN(Cc2cccc(Cl)c2)C2CC2)o1 65417604 DLXKAUCZKSKNDS-UHFFFAOYSA-N 291.778 3.590 0 50 CHAA CC(C)C(=O)N1CCC[C@@H](CCc2ccccc2F)C1 65535660 UKGBFEALNDSWDZ-AWEZNQCLSA-N 277.383 3.653 0 50 CHAA Cc1cccc(-c2cn([C@H]3CCCc4ccccc43)nn2)n1 67691948 AXBQVEDXAISUOO-SFHVURJKSA-N 290.370 3.574 0 50 CHAA O=C1Nc2nc(-c3ccsc3)ccc2[C@@H]1c1ccccc1 32646595 NPVKRPDOFUNNJJ-HNNXBMFYSA-N 292.363 3.894 0 50 CHAA COCCCCCSCc1nc2ccccc2nc1C 172038539 UYRRZCIYLXDCEA-UHFFFAOYSA-N 290.432 3.988 0 50 CHAA CCOC(=O)[C@]1(c2ccccc2)Nc2ccccc2S1 71772697 MBVOOIQEKSTUAZ-MRXNPFEDSA-N 285.368 3.620 0 50 CHAA CCc1ccc(CN2CCC[C@@H](c3n[nH]cc3CC)C2)cc1 39445382 UWVIDAQTEIXTEG-GOSISDBHSA-N 297.446 3.914 0 50 CHAA CCC[C@H](c1ccccc1)n1ccnc1-c1nccn1C 71416093 CYUGMXNUZUKLSY-OAHLLOKOSA-N 280.375 3.673 0 50 CHAA Cc1ccccc1NC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 138234392 GPPHPWZXJPTMFV-QAQJPARQSA-N 299.414 3.655 0 50 CHAA Cc1ccccc1-c1nnc(CN2CCC[C@@H]3CCC[C@H]32)o1 252481279 UPWMSCPALJQHEC-GOEBONIOSA-N 297.402 3.810 0 50 CHAA Cc1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)cc(C)n1 534647313 PACSFKWHBNQFQN-INIZCTEOSA-N 296.414 3.759 0 50 CHAA Cc1ccc(OC2CN(Cc3cccc4cc[nH]c34)C2)cc1 1506398742 STCGGIXTLGIMLC-UHFFFAOYSA-N 292.382 3.740 0 50 CHAA COc1nccnc1N[C@H]1CC(C)(C)Oc2cc(C)ccc21 1529125078 IFSNGMJBMQPYJC-ZDUSSCGKSA-N 299.374 3.508 0 50 CHAA O=[N+]([O-])/C=C/c1ccc(-c2ccc(Br)cc2)o1 63302 XNSSMTISCNZTBR-BQYQJAHWSA-N 294.104 3.957 0 50 CHAA O=C1OC(C2CCCCC2)=N/C1=C/c1ccccc1 430528 PFPHQXAQHMRLMF-SDNWHVSQSA-N 255.317 3.563 0 50 CHAA CCCc1ccc([C@H](C)NC(=O)c2ccncc2)cc1 13329075 BJGJSQMEAQCGII-ZDUSSCGKSA-N 268.360 3.525 0 50 CHAA C[C@H](CN(CCN(C)C)Cc1ccccc1)c1ccccc1 19849838 DJFLFGGYEOZENV-GOSISDBHSA-N 296.458 3.854 0 50 CHAA CC[C@H](NC(=O)[C@]12CCCC[C@@H]1C2)c1ccccc1OC 828118041 PNIZRJMQRNJZST-XUWXXGDYSA-N 287.403 3.843 0 50 CHAA CC[C@@H](C(=O)Nc1cnncc1C)c1cccc(Cl)c1 1875275990 AATSBPIJUYIMKX-CYBMUJFWSA-N 289.766 3.571 0 50 CHAA OCc1nc2ccc(-c3ccccc3C(F)(F)F)cc2[nH]1 2325821448 PDYSWPQEXSCOBE-UHFFFAOYSA-N 292.260 3.741 0 50 CHAA c1cnc2sc(Nc3ccc4cnccc4c3)nc2c1 2325855219 NCKWBRZIBXMEGU-UHFFFAOYSA-N 278.340 3.983 0 50 CHAA c1ccc(-c2csc3ncnc(N4CCCC4)c23)cc1 38241 QATVHELORFKLOL-UHFFFAOYSA-N 281.384 3.959 0 50 CHAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)Nc2ccccc21 94613 CSVDZWZDDOQYLU-CYBMUJFWSA-N 293.153 3.848 0 50 CHAA CC(C)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 127804 FPVBKKASUJEOFD-UHFFFAOYSA-N 281.768 3.567 0 50 CHAA COc1ccccc1NC(=O)Cc1ccc(Cl)cc1 136800 AEMGYFDZIJRTPJ-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA biogenic CC[C@]1(C)C[C@](CC(=O)O)(c2ccc(F)cc2)CCO1 367122 RMZGDUOTDZVLFS-CVEARBPZSA-N 280.339 3.517 0 50 CHAA CCc1cccc(CC)c1NS(=O)(=O)c1ccccc1 392850 VIJIPNMCOOEVFF-UHFFFAOYSA-N 289.400 3.612 0 50 CHAA Cc1cc(NC(=O)N2CCCCC2)ccc1Cl 395246 XOGLMGDJVHQRHR-UHFFFAOYSA-N 252.745 3.666 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1 436125 SVALSKHRIKOURT-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 1895039 QPYNYRUNWDPUOV-UHFFFAOYSA-N 298.342 3.897 0 50 CHAA Cc1nc(-c2ccc(C(=O)N3CCCCC3)cc2)cs1 2870673 DHZDKKMKYQULQR-UHFFFAOYSA-N 286.400 3.745 0 50 CHAA Cc1c(OC(C)C)ccc2c3c(c(=O)oc12)CCCC3 2967354 AEEHEWFDFBSWOY-UHFFFAOYSA-N 272.344 3.767 0 50 CHAA Cc1ccc(C(=O)CC(=O)c2ccccc2Cl)c(O)c1 4693021 MTCAJYRFJCYRMW-UHFFFAOYSA-N 288.730 3.810 0 50 CHAA CCCN(C/C=C/c1ccccc1)C(=O)[C@H](C)CC(C)=O 55118740 JZXWBZNSPGFKSN-KUCQQTCKSA-N 287.403 3.554 0 50 CHAA c1ccc2cc(OCCCCCN3CCOCC3)ccc2c1 23115437 PFPYIHROXRBBCP-UHFFFAOYSA-N 299.414 3.721 0 50 CHAA CCc1nccn1-c1ccc(-c2ccc(O)cc2)cc1 65528550 BGUYJYMJMDABMB-UHFFFAOYSA-N 264.328 3.807 0 50 CHAA CC1(C)C[C@@H]1C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 300256221 FZIWJFYQQOCAMA-DSZLRUIBSA-N 250.382 3.791 0 50 CHAA CC(=O)Nc1cccc(-c2cnn(Cc3ccccc3)c2)c1 67790352 MACBUPHFCSLGGX-UHFFFAOYSA-N 291.354 3.557 0 50 CHAA Cc1nc(C(=O)Nc2cccc(Cl)c2Cl)co1 22538137 UQKJAOSRPPGKKR-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA CC(C)(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1 1630061 AHZMUXQJTGRNHT-UHFFFAOYSA-N 278.311 3.732 0 50 CHAA biogenic,in-vitro Cc1ccc2nc(CCCn3ccnc3C3CC3)[nH]c2c1C 77285569 CDFACHRKRNURBZ-UHFFFAOYSA-N 294.402 3.886 0 50 CHAA CC(C)(C)OC(=O)c1ccc(Br)cc1F 38536992 ZPGZHSAOCVWZMR-UHFFFAOYSA-N 275.117 3.544 0 50 CHAA Cc1nnc(CN2CCCC[C@H]2c2cccc(F)c2)s1 72145825 XYPHZLDRFSDKFW-AWEZNQCLSA-N 291.395 3.713 0 50 CHAA Cc1ccc(C)c(NC(=O)N2CCC[C@@H]2c2cc(C)no2)c1 47319485 IAHSFLJCKIFHIN-OAHLLOKOSA-N 299.374 3.969 0 50 CHAA Fc1c(Cl)ccc(Cl)c1I 263625082 WOUKXLLABPFZKA-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA COC[C@@H](c1ccccn1)N(C)Cc1sccc1Cl 952976217 DZXCNGAMKKHPEL-ZDUSSCGKSA-N 296.823 3.616 0 50 CHAA CSC[C@H](C)c1nc([C@H]2CC(C)(C)OC2(C)C)no1 1616041353 PEZQTVIWAGJICS-VHSXEESVSA-N 284.425 3.597 0 50 CHAA Cc1ccc(C)c(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 64287 VDEWLEPNNAOIBQ-SOFGYWHQSA-N 295.338 3.684 0 50 CHAA biogenic CN(CCc1c[nH]c2ccccc12)CC[C@H]1CCCCO1 1529161658 NUWSTVKYFIDPAM-MRXNPFEDSA-N 286.419 3.601 0 50 CHAA Clc1ccc(-c2nccn2CC[C@H]2CCCOC2)o1 1857696654 KLELLWQLPBQKBX-LLVKDONJSA-N 280.755 3.613 0 50 CHAA O=C(c1cccc(Cl)c1)[C@@H]1CCCN(C2CCC2)C1 11874456 RXGOVWIQFLQKLY-CYBMUJFWSA-N 277.795 3.787 0 50 CHAA Cc1scc(C(=O)NCCc2ccc(Cl)cc2)c1C 13327881 GZGBMPZOHDMVDL-UHFFFAOYSA-N 293.819 3.991 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13520815 VOXZDWNPVJITMN-ZBRFXRBCSA-N 272.388 3.609 0 50 CHAA endogenous,fda COc1ccc([C@@H](C(=O)O)C2CCCCCC2)cc1 167885470 DQXVRUJNOVSSRJ-HNNXBMFYSA-N 262.349 3.834 0 50 CHAA O[C@@H](c1ccccc1)c1ccccc1C(F)(F)F 4290200 RMAICPATZGPCIL-ZDUSSCGKSA-N 252.235 3.787 0 50 CHAA in-vitro CCC1(CC)CCC(NC(=O)NCc2ccncc2)CC1 239869327 CYHIPIZNPLRKGP-UHFFFAOYSA-N 289.423 3.630 0 50 CHAA C[C@H](CC(F)F)NC(=O)Nc1ccccc1-c1ncco1 1875270297 XVZAKXBBYCLEAP-SECBINFHSA-N 295.289 3.507 0 50 CHAA C[C@H]1Cc2cc([C@@H](N)CCc3ccccc3)ccc2O1 22078693 VUEKMEXVKPGTAQ-GUYCJALGSA-N 267.372 3.643 0 50 CHAA O=C(NCCOc1ccccc1Cl)Nc1ccccc1 4653961 XEIHDAQCBQVIML-UHFFFAOYSA-N 290.750 3.541 0 50 CHAA OCCCCN[C@@H]1CCC[C@H]1c1ccc2ccccc2c1 2325840505 CQUQQLJZDSVPMV-RBUKOAKNSA-N 283.415 3.838 0 50 CHAA Cc1cc2c(cc1C)[C@H](c1ccccc1F)CC(=O)N2 129556 XYUGGYBKXXSLTP-ZDUSSCGKSA-N 269.319 3.917 0 50 CHAA COc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1 201249 KFJCGOHIAXMICK-UHFFFAOYSA-N 292.382 3.735 0 50 CHAA CCc1ccc(NC(=O)CCc2ccccc2)cc1 443253 XLDGDBKMVQMXGO-UHFFFAOYSA-N 253.345 3.820 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(F)cc1 860032 VGXJOGSDKWVMIE-CYBMUJFWSA-N 271.335 3.577 0 50 CHAA COc1cc(OC)cc(C(=O)Nc2c(C)cccc2C)c1 2167422 KAOCRAAWZDISBB-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccco1 2846156 GTCIAVXOEODAPJ-UHFFFAOYSA-N 296.326 3.698 0 50 CHAA Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 3880469 OXLURTNYIGOKJX-UHFFFAOYSA-N 270.376 3.545 0 50 CHAA CCOc1ccc(-c2ccc(C(C)=O)c(O)c2)cc1 4645119 DWDWQXSRXPLKRY-UHFFFAOYSA-N 256.301 3.661 0 50 CHAA COc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1 4840502 UQFLDODGKXHODE-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA Cc1cccc(NC(=O)Nc2cccc(Cl)c2C)n1 6698868 IHBFZBZFHMMEEO-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA COc1cccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1 6741409 PYVDEAGZKWFFOK-AWEZNQCLSA-N 283.371 3.803 0 50 CHAA O=C1CC(C(F)(F)F)=NN1c1ccc(Cl)cc1Cl 1402484 LOCKIUZKCCFZED-UHFFFAOYSA-N 297.063 3.648 0 50 CHAA Brc1ccc2cccc(Br)c2n1 35287370 DPABNLZUYUAAFA-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA Cc1ccc2oc(=O)cc(CSc3ccccn3)c2c1 32634066 GQFZQIKIIRJHLF-UHFFFAOYSA-N 283.352 3.789 0 50 CHAA C[C@@H](c1ccncn1)N(C)Cc1ccccc1-c1ccco1 215052244 BISAAZJJEASEIX-AWEZNQCLSA-N 293.370 3.930 0 50 CHAA CN(C)c1ccc(NC(=O)CCC(F)(F)F)cc1Cl 79657305 RLJQIDRWICKWRF-UHFFFAOYSA-N 294.704 3.687 0 50 CHAA O=C(NC1CC(F)(F)C1)c1cscc1-c1ccccc1 336010402 YUZIRZYPCIODHU-UHFFFAOYSA-N 293.338 3.943 0 50 CHAA Cc1cc(C)n([C@@H]2CCN(Cc3ccc(Cl)s3)C2)n1 72156237 CAKGDXXJHNIWSX-GFCCVEGCSA-N 295.839 3.662 0 50 CHAA CC(=O)Sc1ccccc1C(=O)Nc1ccccc1 71771943 QGWBRPQNEBSYBO-UHFFFAOYSA-N 271.341 3.578 0 50 CHAA O=C(Cc1ccc(F)c(F)c1)c1cccc(F)c1 95052244 DLYPWMYODIXNMX-UHFFFAOYSA-N 250.219 3.529 0 50 CHAA C[Si](C)(C)[C@H](c1ccccc1)n1nnc2ccccc21 195775448 FDJXEXBTVVENFX-MRXNPFEDSA-N 281.435 3.898 0 50 CHAA O=C1[C@H]2CCC[C@H]1[C@]1(O)CCCC[C@H]1[C@H]2c1ccccc1 245239318 HRLRAZZTFFAGBS-LVEJAMMSSA-N 284.399 3.691 0 50 CHAA biogenic CCc1c(C)nc(C)nc1-c1ccc(-n2cccn2)cc1 534585021 CBGXNERQYWHFQC-UHFFFAOYSA-N 278.359 3.509 0 50 CHAA CC(=O)c1cc2c(cc1C)[C@H](C)CC(C)(C)N2C(C)=O 575473079 FTAGWBFYWZRCEF-LLVKDONJSA-N 273.376 3.836 0 50 CHAA CNC(=O)c1ccc(-c2cccc(CNC(C)C)c2)cc1C 629735467 YASVIOPOFLVESY-UHFFFAOYSA-N 296.414 3.520 0 50 CHAA CCn1c([C@@H](C)Oc2cccc(Cl)c2)n[nH]c1=S 17009085 JPGJBFIWJVGLRC-MRVPVSSYSA-N 283.784 3.754 0 50 CHAA in-vitro CCNC(=O)Nc1cc(Cl)c(Cl)cc1Cl 397359 GDSFRSQEXYJFDI-UHFFFAOYSA-N 267.543 3.788 0 50 CHAA CC(C)(C)c1ccc(OC/C=C/Cn2ccnc2)cc1 12381713 RIIDRVWMCQMALS-SNAWJCMRSA-N 270.376 3.816 0 50 CHAA O=C(c1ccccc1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 12704681 VMFXXPQKHRLNJE-QGZVFWFLSA-N 298.361 3.542 0 50 CHAA CCc1cc(C(=O)Nc2nc(C)c(C)s2)cs1 13331226 WDFPVVBLRNQADR-UHFFFAOYSA-N 266.391 3.636 0 50 CHAA Fc1ccc(CNCc2cccc3[nH]ccc23)cc1 14988141 XNKVZGOLAUCKEB-UHFFFAOYSA-N 254.308 3.597 0 50 CHAA CCc1ccccc1NC(=O)c1cc2ccccc2oc1=O 130251 VLWKJHIYPCZEKV-UHFFFAOYSA-N 293.322 3.608 0 50 CHAA Brc1ccc(Br)c2cnccc12 203980 KNBALCRXZUTMBP-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro O=C(C[C@H]1CCCc2ccccc21)NCc1cccc(F)c1 594447793 VUQMHLRONKFNMC-MRXNPFEDSA-N 297.373 3.952 0 50 CHAA Clc1cncc(NC[C@@H](c2ccccc2)C2CC2)n1 814260152 FAYZWWJOQXGNJO-ZDUSSCGKSA-N 273.767 3.736 0 50 CHAA COc1ccccc1N[C@@H]1CCc2ccccc2C1 23549824 OALTTZOIAVHGLT-OAHLLOKOSA-N 253.345 3.665 0 50 CHAA O=C(/C=C/c1cncs1)OCC[C@@H]1CCc2ccccc21 2325756217 RKDMZTDECXBHEN-NPQIQWPPSA-N 299.395 3.820 0 50 CHAA CCc1ccccc1NC(=O)COc1ccc(Cl)cc1 123785 OUBXNIPDTFOKLT-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 280879 QJTBTVKWLSOQTQ-UHFFFAOYSA-N 297.383 3.602 0 50 CHAA S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1 448397 KSLZSPRUTHUAOA-UHFFFAOYSA-N 290.819 3.869 0 50 CHAA COc1ccc(CCC(=O)Nc2cccc(C)c2C)cc1 474140 KPJXTZJKOYVHJA-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA CCO[C@]12c3ccccc3O[C@@H](C)[C@H]1C2(Cl)Cl 1234785 WOEPOBZPXSLMBU-XXILOJSOSA-N 273.159 3.503 0 50 CHAA NC[C@H](c1ccccc1)c1ccc(C(F)(F)F)cc1 2386707 LATNYXQBUMMTKW-CQSZACIVSA-N 265.278 3.796 0 50 CHAA CC[C@H](C)NCCCOc1cccc(Br)c1 2825526 KXVDTKBRUMRXIV-NSHDSACASA-N 286.213 3.606 0 50 CHAA Cc1ccc(NC(=O)C[C@@H](C)n2nc(C)c(C)c2C)cc1 8714553 RNVGPYDPTWYZCG-GFCCVEGCSA-N 285.391 3.707 0 50 CHAA Cc1ccccc1NC(=S)NCCc1ccccc1 8830289 WABSIDMENFBPNO-UHFFFAOYSA-N 270.401 3.524 0 50 CHAA C[C@@H]1CCC[C@@H]2[C@@H]1C2(Br)Br 101037932 DDLGYTAQJREHKY-FSDSQADBSA-N 267.992 3.539 0 50 CHAA OCc1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1 114358197 OUNIAURQBHFYEW-UHFFFAOYSA-N 272.266 3.832 0 50 CHAA CC[C@]1(C)C[C@@](CC(=O)O)(c2ccc(C)cc2)CCO1 4951072 JIZLCLRKAOQRQP-IAGOWNOFSA-N 276.376 3.687 0 50 CHAA biogenic Clc1cccc(OCCn2ccc(-c3ccccn3)n2)c1 328593616 OJKHLSGGMNOSBE-UHFFFAOYSA-N 299.761 3.678 0 50 CHAA c1nc(-c2noc([C@@H]3C[C@H]3C3CCCCC3)n2)cs1 330321315 FWTOZTJVOFMDAF-WDEREUQCSA-N 275.377 3.877 0 50 CHAA Cc1cc(C2CCC2)nc(NCc2cc(C(C)C)on2)n1 71753255 HWRAQSDSIMRWOY-UHFFFAOYSA-N 286.379 3.776 0 50 CHAA C[C@@H]1CCCC[C@@H]1N1CCN(C[C@@H]2CC=CCC2)CC1 224082029 ADQAWJJCVOTDOE-KURKYZTESA-N 276.468 3.539 0 50 CHAA Nc1nccc(-c2cnc(-c3cccc(Cl)c3)s2)n1 221588676 MJZKDHRTCFUOLY-UHFFFAOYSA-N 288.763 3.503 0 50 CHAA COc1ncccc1-c1ccc2oc(C3CC3)nc2c1 426368312 MZBKPBGPZPYCFQ-UHFFFAOYSA-N 266.300 3.776 0 50 CHAA Cc1cc(-c2nc([C@H]3CCOC3)no2)c(-c2ccccc2)o1 96147834 ARCDGZZYQDTCER-ZDUSSCGKSA-N 296.326 3.809 0 50 CHAA O=C(CCc1ccc2ccccc2c1O)N1CCC=C(F)C1 297330558 AHKVJGNBDLFCDX-UHFFFAOYSA-N 299.345 3.564 0 50 CHAA Oc1ccc2c(c1)CN(CCc1ccccc1Cl)C2 625727298 VMQPVEPSHYFIRD-UHFFFAOYSA-N 273.763 3.604 0 50 CHAA COc1ccc(CN2Cc3ccccc3N3CCC[C@H]23)cc1 263586109 QGJFICFQBGWRIL-LJQANCHMSA-N 294.398 3.637 0 50 CHAA biogenic O=Cc1ccc(-c2ccnc(C(F)F)c2)cc1F 725273431 BNJBEHGKAHPISG-UHFFFAOYSA-N 251.207 3.638 0 50 CHAA O=C(NC1CCC1)c1ccc(-c2ccc3c(c2)OCC3)cc1 584899156 HNVKRAYOVJNTCH-UHFFFAOYSA-N 293.366 3.571 0 50 CHAA COC[C@H](C)N(Cc1ccsc1)Cc1cccc(F)c1 952873090 GAJIOOBSFMUHMR-ZDUSSCGKSA-N 293.407 3.924 0 50 CHAA C[C@@H]1CC[C@@H](CNC2(c3ccc(F)cc3F)CCCC2)O1 170608593 PVOVHZVENKVSNS-OCCSQVGLSA-N 295.373 3.891 0 50 CHAA CC(C)[C@H](c1ccccc1)N(C(=O)c1cocn1)C(C)C 585126093 OGLCZOZXCOXPCL-MRXNPFEDSA-N 286.375 3.923 0 50 CHAA Cc1nc([C@@H]2CCCN2c2ccncc2Cl)cs1 189199754 JINKTINCJZQVDF-ZDUSSCGKSA-N 279.796 3.841 0 50 CHAA COc1ccc(-c2noc(C3(OC)CCCCC3)n2)cc1 191578584 OUBLRAUZBZYMAS-UHFFFAOYSA-N 288.347 3.551 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1 443172 KJYLJEDQLXFMCH-MDZDMXLPSA-N 278.311 3.788 0 50 CHAA COc1ccc(-c2csc(COC(C)C)n2)cc1OC 585091557 VCGOYRFDSHONLI-UHFFFAOYSA-N 293.388 3.752 0 50 CHAA CCCc1nc(-c2noc([C@H]3CCC(F)(F)C3)n2)co1 350404911 YHMZIEYKSOGFIE-QMMMGPOBSA-N 283.278 3.580 0 50 CHAA COc1cccc(NC(=O)COc2c(C)cc(C)cc2C)c1 50893 NDWOQQNFEQKYSF-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA O=C(c1cccc(Nc2nccs2)c1)N1CCC[C@@H]2C[C@H]21 935922814 JWJRLYFINDRCSQ-BXUZGUMPSA-N 299.399 3.511 0 50 CHAA CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1C 30066 CYGILRDKJFUZRY-UHFFFAOYSA-N 296.370 3.620 0 50 CHAA Cc1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 137429 HNDXVYCPEGCHCG-UHFFFAOYSA-N 286.278 3.723 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)c1cccs1 145417 KUAGGPJFSBECQT-UHFFFAOYSA-N 281.764 3.971 0 50 CHAA CC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 179537 FZBQCLNFNSXVRS-UHFFFAOYSA-N 287.706 3.502 0 50 CHAA Fc1ccc(-c2nnc(S)n2CCc2ccccc2)cc1 203453 KJYBOUOKDDJSNE-UHFFFAOYSA-N 299.374 3.616 0 50 CHAA CCN(Cc1ccccc1)C(=O)c1ccc(C)c(C)c1 288372 PDGIGRVPHXVPTI-UHFFFAOYSA-N 267.372 3.966 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)NCc1ccco1 395390 BHRSYTWPXUXUEN-UHFFFAOYSA-N 264.712 3.563 0 50 CHAA CCc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 472325 KWEWFZZAWQTIPT-UHFFFAOYSA-N 295.791 3.703 0 50 CHAA CC(=O)Nc1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1 619646 TYPGRVIVUHGTMB-UHFFFAOYSA-N 298.342 3.589 0 50 CHAA C[C@@H]1[C@H](O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 1044345 FAHFBUDMUKEFDS-UTRMSSBJSA-N 281.399 3.802 0 50 CHAA C[C@H]1C[C@@H](C)CN(CCCCOc2ccccc2)C1 2822514 RZZGHPUMDIFXHE-IYBDPMFKSA-N 261.409 3.824 0 50 CHAA CCCCC(=O)Nc1ccc(Br)cc1C 3000222 GQNPTJWQJMENHO-UHFFFAOYSA-N 270.170 3.886 0 50 CHAA C[C@H](CCN(C)C)Nc1ccnc2cc(Cl)ccc12 6176159 ZPMJAVPQXGHUIK-LLVKDONJSA-N 277.799 3.640 0 50 CHAA Cc1cccc(CC(=O)Nc2cccc(C)c2C)c1 6731140 BISNZTBXFNHQLT-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA CO[C@H](c1ccccc1)[C@@H](C)NCc1sc(C)nc1C 225621955 OTSZKCCKRPYESI-WBMJQRKESA-N 290.432 3.626 0 50 CHAA c1ccc2c(c1)oc1c([C@@H]3NCCc4[nH]cnc43)cccc12 65427997 HASWYTPQUJNKBR-INIZCTEOSA-N 289.338 3.544 0 50 CHAA S=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 38337185 ULILTJWAJZIROM-UHFFFAOYSA-N 286.787 3.930 0 50 CHAA in-vitro CCCCn1nc(C2CCCC2)nc1[C@@]1(C)CCCO1 96161388 WAROBRPOHOOVQE-MRXNPFEDSA-N 277.412 3.761 0 50 CHAA CCCCn1ccnc1[C@@H]1CCCN(c2ccncc2C)C1 95501298 QHYUBBHYKCDBHU-MRXNPFEDSA-N 298.434 3.771 0 50 CHAA CC(C)=CCC[C@@H](C)CNC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 248247409 HPMFRUDRULMPMC-HZYXIXSESA-N 291.479 3.898 0 50 CHAA C[C@@H](c1ccc(-c2cncc(C(=O)O)c2)cc1)N1CCCC1 534646709 FBFMUJNPCZHMCF-ZDUSSCGKSA-N 296.370 3.604 0 50 CHAA C[C@@H](NC1CCN(Cc2ccco2)CC1)C1=CCCCC1 820723357 IOQCSPODDWIVPF-OAHLLOKOSA-N 288.435 3.723 0 50 CHAA Cc1ccc2nsnc2c1NC(=O)/C=C/c1ccccc1 444028 VSVACYKFDYSDRZ-CSKARUKUSA-N 295.367 3.652 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(C)n2)cc1 18030052 NCOQPCWESVJBIR-ZDUSSCGKSA-N 286.400 3.818 0 50 CHAA CCn1ccc2c(-c3nccn3C3CCOCC3)cccc21 1857697368 RREMZHBXHCJLOW-UHFFFAOYSA-N 295.386 3.876 0 50 CHAA C[C@@H]1CCCC[C@H]1NCCc1c[nH]c2ccccc12 4997018 VSGLJOVBAUZFSY-CZUORRHYSA-N 256.393 3.879 0 50 CHAA CCN1CC[C@H](CNc2ccc3cccc(Cl)c3n2)C1 823104899 NVOFWRPPERUXOC-GFCCVEGCSA-N 289.810 3.642 0 50 CHAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(N)=O)(C4)C2)C3)cc1C 100217952 MQMWSIJSBQBGJG-QAQJPARQSA-N 283.415 3.627 0 50 CHAA Cc1ncc2c(n1)CCC[C@H]2NC/C=C/c1cccc(F)c1 885991208 ZHVMCIOKIMASDZ-UKINESCASA-N 297.377 3.605 0 50 CHAA O=C(C(c1ccccc1)c1ccccc1)N1CCCCC1 36598 QDZLKJUABRTMOC-UHFFFAOYSA-N 279.383 3.831 0 50 CHAA O=C1CS[C@H](c2cccnc2)N1c1ccc(Cl)cc1 99424 BMJBELLWVIGIMS-CQSZACIVSA-N 290.775 3.514 0 50 CHAA Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)nc1 202307 MXQOUXZQAKJDCN-UHFFFAOYSA-N 299.355 3.668 0 50 CHAA COc1ccccc1CC(=O)Nc1ccc(Cl)cc1C 311064 BSURVWFSFQAFIC-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA COc1cccc(OCCn2cc(C=O)c3ccccc32)c1 453443 IDJJAKXNKDYCBP-UHFFFAOYSA-N 295.338 3.541 0 50 CHAA FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCC2)n1 467400 ZCQQSSGGBYCSHO-UHFFFAOYSA-N 293.292 3.763 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)cc1 2044357 UCXPESOPEKJXJR-CYBMUJFWSA-N 281.138 3.910 0 50 CHAA CCCOC(=O)Nc1ccc(C)c(NC(=O)OCCC)c1 2166546 AZOPMOSYNSRIOO-UHFFFAOYSA-N 294.351 3.912 0 50 CHAA O=C(Cc1ccccc1)c1ccccc1Br 2386242 BOFZOFCSIFMCEB-UHFFFAOYSA-N 275.145 3.875 0 50 CHAA Cc1ccccc1C(=O)NCCSC1CCCCC1 2813647 ZDQBBPOBSHGSNF-UHFFFAOYSA-N 277.433 3.791 0 50 CHAA CSc1ccccc1NC(=O)c1cc(C(C)C)on1 3908841 LUGAKVLTOGJAQC-UHFFFAOYSA-N 276.361 3.772 0 50 CHAA Cc1ccccc1CSc1nnc(-c2ccncc2)o1 4050235 ILKVIRGQIRHLQF-UHFFFAOYSA-N 283.356 3.732 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2F)c1Cl 4542868 RSYAUIHXLOPPLC-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA Fc1ccccc1OCCOc1cccc2cccnc12 4724170 RISSMRCUVABJJU-UHFFFAOYSA-N 283.302 3.832 0 50 CHAA CC[C@@H](C)N(Cc1cccnc1)Cc1ccsc1 55392891 ZVGAFHPAWVCKAB-CYBMUJFWSA-N 260.406 3.944 0 50 CHAA Cc1cc(C)n(CCCN2CCC[C@H](c3ccccc3)C2)n1 20206524 QAKZNOWAIXHPDB-IBGZPJMESA-N 297.446 3.770 0 50 CHAA Cc1ccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101704087 OPJVYVKELWZCHS-DARAHFNDSA-N 257.377 3.550 0 50 CHAA CCN(CCC1=CCCCC1)C(=O)c1csc(C)n1 65417144 SZRCWBSUTCNQCI-UHFFFAOYSA-N 278.421 3.804 0 50 CHAA Cc1nn2c(-c3ccccn3)ccnc2c1-c1ccccc1 67631276 JEJBQQQLASWWHA-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA CC(C)c1ccccc1N(C)C(=O)C1[C@@H]2CCC[C@@H]12 253432460 KKVZVEZTASROSM-ZIAGYGMSSA-N 257.377 3.819 0 50 CHAA CNc1nc(Cl)c(SC)c(NC2CCCCC2)n1 1387586 NXSVSTNGNBGSPO-UHFFFAOYSA-N 286.832 3.638 0 50 CHAA CCn1nccc1-c1ccc(C(=O)C2CCC2)cc1 534576004 KQALGFMVXQLOPL-UHFFFAOYSA-N 254.333 3.553 0 50 CHAA CCn1cc(CNc2cccc(SC)c2C)cn1 271704139 TWGCXGNPZDMAID-UHFFFAOYSA-N 261.394 3.545 0 50 CHAA CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC1 460780 QUHIDZAOLFTSDY-UHFFFAOYSA-N 281.783 3.556 0 50 CHAA COC(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1 464259 GRYIQMBGXXDTFE-UHFFFAOYSA-N 280.707 3.607 0 50 CHAA Cc1cc2ncn(CCc3ccccc3)c2cc1C 572720 RWJOVTSHEMTVJU-UHFFFAOYSA-N 250.345 3.896 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 168528 DWUHGVMULXSMNG-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCOC(=O)c1csc(-c2ccccc2Cl)n1 34492411 FHKIJGQXQOGHAL-UHFFFAOYSA-N 267.737 3.640 0 50 CHAA in-vitro CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 12138426 TZSOALFOVGFEBN-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA CCSc1ncnc2c1c(C)c(C)n2Cc1ccco1 16623435 XHOSXEOCINOWKD-UHFFFAOYSA-N 287.388 3.801 0 50 CHAA Cc1ccccc1NC(=O)CC[C@H](CCC(C)C)C(=O)O 16624677 NLNUZWTXJCJLDI-AWEZNQCLSA-N 291.391 3.851 0 50 CHAA C[C@@H]1C[C@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 680684703 AQXMFFJRKWGGRJ-VXNVDRBHSA-N 284.237 3.759 0 50 CHAA CO[C@@H]1[C@@H](NC(=O)Nc2ccc(C(C)C)cc2)CC1(C)C 1875354442 VZOPAWBWUXQGRV-LSDHHAIUSA-N 290.407 3.745 0 50 CHAA O=C(c1ccc(F)cc1)N1CCC[C@H](c2ccccc2)C1 286608 HGOXDUCHIOIWFR-INIZCTEOSA-N 283.346 3.846 0 50 CHAA CC[C@H](N[C@H](c1ccccn1)C1CC1)c1cccc(C)n1 2325798672 NRNHMKHZBGJKBL-YJBOKZPZSA-N 281.403 3.977 0 50 CHAA O=C(CCc1ccc(Cl)s1)NCCC1=CCCC1 131663026 QBBQIVGCGFLFSR-UHFFFAOYSA-N 283.824 3.951 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)cc1 122848 MBMUVLLITGREQV-KRWDZBQOSA-N 296.370 3.672 0 50 CHAA CC1(C)C(c2ccccc2)=N[C@H](c2ccccc2F)N1O 191900 FBFLSWJEJIDYHP-INIZCTEOSA-N 284.334 3.797 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1ccc(Cl)cc1 446024 SDVRTIFRMROPFQ-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA CCCC(CCC)C(=O)Nc1cccc(C(=O)O)c1 461928 WDBHZKXAAFDCLZ-UHFFFAOYSA-N 263.337 3.540 0 50 CHAA CC(=O)c1ccc(OC(=O)Nc2cc(F)ccc2F)cc1 2165482 YLCRNDCVZRLVRF-UHFFFAOYSA-N 291.253 3.778 0 50 CHAA COc1ccc(NCC[C@@H](O)c2ccc(Cl)cc2)cc1 2510372 BJXLDKJEHCTORC-MRXNPFEDSA-N 291.778 3.884 0 50 CHAA O[C@@H](C(Cl)=C(Cl)Cl)C(Cl)(Cl)Cl 3070141 HCCOSYMHODKUHR-REOHCLBHSA-N 278.777 3.603 0 50 CHAA CCOC(=O)c1sc(-c2c[nH]c3ccccc23)nc1C 4294191 HCDJPXTYNKXBHO-UHFFFAOYSA-N 286.356 3.777 0 50 CHAA O=S(=O)(c1ccccc1)n1ccc2cc(Cl)ccc21 6746347 BIZBWMORZPLKLE-UHFFFAOYSA-N 291.759 3.532 0 50 CHAA O[C@]12CCCC[C@H]1[C@@H](c1ccccc1C(F)(F)F)NCC2 22018137 BPSBHMXEIGURBC-ZNMIVQPWSA-N 299.336 3.661 0 50 CHAA Fc1ccc(-c2nc([C@@H]3CCOC3)cs2)cc1F 334780780 HRYCGRPLOZSPLJ-SECBINFHSA-N 267.300 3.592 0 50 CHAA Cc1nc2ccccc2nc1CSCC(=O)C(C)(C)C 175155577 UZBQLRYDLBPAQV-UHFFFAOYSA-N 288.416 3.787 0 50 CHAA CC(C)CN(CC(C)C)C(=O)[C@H]1C[C@H]2CC[C@H]1C2 136529950 TWBOTIRIQPVIID-KKUMJFAQSA-N 251.414 3.563 0 50 CHAA Cc1nc(C(C)C)sc1C(=O)N1C[C@H]2CC=CC[C@H]2C1 91768845 BZFROIMDGNSOFZ-BETUJISGSA-N 290.432 3.613 0 50 CHAA Fc1ccc(Br)cc1COCC(F)(F)F 230537306 SYKZWEQRVGZADD-UHFFFAOYSA-N 287.050 3.667 0 50 CHAA C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 257356723 JXQJDYXWHSVOEF-VHPHOLNESA-N 286.415 3.999 0 50 CHAA CCCN(C(=O)OCc1ccccc1)c1ccc(O)cc1 261493529 CWNOMELVWDHYIS-UHFFFAOYSA-N 285.343 3.945 0 50 CHAA Cc1ccc(C(=O)NC2CCCCC2)c(Cl)c1 458128 FEXBPOYWGHKVET-UHFFFAOYSA-N 251.757 3.711 0 50 CHAA CC(C)(C)OC(=O)n1ccc2c(Cl)nc(Cl)nc21 169805056 VLWHADKTLVXEID-UHFFFAOYSA-N 288.134 3.521 0 50 CHAA in-vitro OCc1cccc(NCc2cc(F)ccc2Cl)c1 187291213 OGPDGKDHLAFSRS-UHFFFAOYSA-N 265.715 3.584 0 50 CHAA C[C@H](c1nccs1)N(C)Cc1cccc(-n2cccn2)c1 1506396580 VOHORUITUFQGNQ-CYBMUJFWSA-N 298.415 3.522 0 50 CHAA CC(C)c1ccc(/C=C/C(=O)Nc2ccccn2)cc1 207569 QZIUZIGEWJCBNK-DHZHZOJOSA-N 266.344 3.857 0 50 CHAA c1ccc2c(c1)CC(SC[C@H]1CC[C@@H](C3CC3)O1)=N2 1458947128 WTTHDMXNCLNREF-HIFRSBDPSA-N 273.401 3.964 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]21 1704305464 WHYRWBXXJMRMRA-JTDSTZFVSA-N 296.414 3.612 0 50 CHAA Cc1ncc(Cl)c(NCc2ccnc3ccccc23)n1 1772704812 PRJVTNASGTWTAC-UHFFFAOYSA-N 284.750 3.599 0 50 CHAA CC1CCN(C(=O)c2cc3c(s2)CC[C@H](C)C3)CC1 16602788 XJVYLFXIAGLSKS-LBPRGKRZSA-N 277.433 3.745 0 50 CHAA COCOc1cccc(C(=O)c2cccc(Cl)c2)c1 19087669 WAZZHPURGZNSOS-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA OC[C@@H]1CCCCN1Cc1ccc(-c2ccccc2)cc1 215226 GLWSECUMLMZXNP-IBGZPJMESA-N 281.399 3.700 0 50 CHAA Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1 2529157 KORPLZHXGJMWBO-UHFFFAOYSA-N 292.304 3.850 0 50 CHAA in-vitro Cc1cnc(C(=O)N(c2ccccc2)C2CC2)cc1C 905888832 ZXLGGLREZRWAML-UHFFFAOYSA-N 266.344 3.508 0 50 CHAA N[C@@H](CCc1ccc(F)c(F)c1)c1ccc(F)c(F)c1 1775954760 HDNUJQGWSPPGHL-HNNXBMFYSA-N 283.268 3.876 0 50 CHAA Cc1nc2ccc(Cc3ccc4nc(C)[nH]c4c3)cc2[nH]1 3153440 GYVRAJJKSFYCSP-UHFFFAOYSA-N 276.343 3.647 0 50 CHAA c1ccc(-c2csc(Nc3cccnc3)n2)cc1 74519 HNBKFOKGRVAMQI-UHFFFAOYSA-N 253.330 3.949 0 50 CHAA O=C(NC1CCCCCC1)c1ccccc1Br 101494 WGWNDVRLEDJPAD-UHFFFAOYSA-N 296.208 3.902 0 50 CHAA O=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1 165800 CBNXGQUIJRGZRX-UHFFFAOYSA-N 258.170 3.917 0 50 CHAA CC[C@H](C(=O)NCCc1ccc(F)cc1)c1ccccc1 302966 WFXOOOVREPLERX-KRWDZBQOSA-N 285.362 3.678 0 50 CHAA FC(F)n1c(=S)n(C(F)F)c2ccccc21 314534 QTVRSDJOFRROLF-UHFFFAOYSA-N 250.220 3.962 0 50 CHAA COc1ccccc1NC(=O)[C@H](C)Sc1ccccc1 314664 GEFCCQPFUROKCG-LBPRGKRZSA-N 287.384 3.815 0 50 CHAA CCN(CC)C(=O)CSc1cc(C)c2ccccc2n1 417926 XYWSHOMQEIVDGD-UHFFFAOYSA-N 288.416 3.504 0 50 CHAA CC(=O)Oc1ccccc1C(=O)Nc1ccc(C(C)C)cc1 442320 ODNREFZJYSRGEJ-UHFFFAOYSA-N 297.354 3.988 0 50 CHAA CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C 794229 GJIFEOFGHNWOJK-UHFFFAOYSA-N 285.734 3.561 0 50 CHAA CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)O 1529633 DJDSLBVSSOQSLW-GFCCVEGCSA-N 278.348 3.758 0 50 CHAA endogenous,in-man CCCCOC[C@@H](O)Cn1c2ccccc2c2ccccc21 2462470 ZJTRSTNIIHRGTJ-HNNXBMFYSA-N 297.398 3.972 0 50 CHAA Fc1ccccc1OCCCCCCN1CCCC1 2497274 LONMBINMTRDROA-UHFFFAOYSA-N 265.372 3.861 0 50 CHAA Cc1ccc(OCCCOc2ccc(C=O)cc2)cc1 2866712 JOLIYSFJRHJEKS-UHFFFAOYSA-N 270.328 3.655 0 50 CHAA O[C@H](c1ccccc1Cl)[C@H](O)c1ccccc1Cl 4557310 PRPZPQDFVUBHDN-ZIAGYGMSSA-N 283.154 3.760 0 50 CHAA CCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1 4776786 LZQKHIVMVXMUSZ-UHFFFAOYSA-N 296.395 3.990 0 50 CHAA CCC(=O)c1ccc(OCCCCN2CCCCC2)cc1 4842917 WHMCXTZXYFLJFK-UHFFFAOYSA-N 289.419 3.924 0 50 CHAA Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21 4881505 NTMIFJQTQJEULT-DHZHZOJOSA-N 252.292 3.883 0 50 CHAA C[C@@H]1CCC[C@H]1OC[C@H](O)CN1C(C)(C)CCCC1(C)C 35093065 ZLYUPXNPZUWJIQ-BZUAXINKSA-N 297.483 3.596 0 50 CHAA CCCOc1ccc(NC(=O)C2(C)CC2)cc1Cl 124949115 KOISUJIHBQBHEY-UHFFFAOYSA-N 267.756 3.867 0 50 CHAA COCCC[C@H]1CCCN(Cc2ccc3[nH]ccc3c2)C1 77340218 MIRILDZAJUYKBG-OAHLLOKOSA-N 286.419 3.807 0 50 CHAA Clc1cc(-c2ccccn2)c(-c2ccccc2)nn1 72193726 HBHZYLPGIAJEFH-UHFFFAOYSA-N 267.719 3.859 0 50 CHAA Cc1cc(N2CCC[C@@H]2C[C@H]2C[C@H]3CC[C@H]2C3)ncn1 241719873 QQLMAALHLFTSFJ-CAOSSQGBSA-N 271.408 3.580 0 50 CHAA CC(C)(C)OC(=O)n1nc(Br)c2ccccc21 95914979 VQCLLOZSXYTLKF-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA Cc1ccc(C)c(CN2CCC(c3ccnc(C)n3)CC2)c1 97324084 PFVBTCZHQZDGCX-UHFFFAOYSA-N 295.430 3.781 0 50 CHAA O=C(O)c1cc(-c2ccnc(C(F)F)c2)ccc1F 725273456 DQKYHHATFXTAAC-UHFFFAOYSA-N 267.206 3.524 0 50 CHAA C[C@@H](NC1CSCCSC1)c1ccc(Cl)cc1 1506402811 PLQJTVDKZKCHMD-SNVBAGLBSA-N 287.881 3.839 0 50 CHAA CCCCCCc1ccc(-c2ncc(N)cn2)cc1 2497090 XSCOPVUZVBHGEY-UHFFFAOYSA-N 255.365 3.849 0 50 CHAA CCN1CCCC[C@H]1CNc1nccc2ccccc12 1529159026 MQFCNRBOJZZYEB-HNNXBMFYSA-N 269.392 3.521 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)CC1CCCCC1)C2 1704341992 AZULXKTYIZOBHI-AEFFLSMTSA-N 293.451 3.765 0 50 CHAA CC1(C)C[C@H](NC(=O)c2ccccc2F)c2ccccc2O1 11117844 CXUAQRSNQKGSBF-HNNXBMFYSA-N 299.345 3.858 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(F)c(F)c2F)c1 16626453 BBKYZEUPKIAXBZ-UHFFFAOYSA-N 293.244 3.559 0 50 CHAA CC[C@@H](NC(=O)Nc1ccccc1)c1ccc(OC)cc1 18173840 AJJUVFAWFCFPEF-MRXNPFEDSA-N 284.359 3.968 0 50 CHAA Clc1ccc(Cl)c(I)c1 388451 SBHVNORGKIPGCL-UHFFFAOYSA-N 272.900 3.598 0 50 CHAA in-vitro C1CSCCSCCCSCCSC1 4528954 WMVHWZHZRYGGOO-UHFFFAOYSA-N 268.538 3.713 0 50 CHAA in-vitro C[C@@H]1CCCC[C@@H]1NC1CCN(Cc2ccccc2)CC1 4989534 RBOBTSNPUDJFPQ-APWZRJJASA-N 286.463 3.819 0 50 CHAA C[C@@H](C(=O)N1CCC[C@@H]1c1ccccc1)c1cccc(O)c1 877870892 HPUGOECVQJDOMQ-RDTXWAMCSA-N 295.382 3.859 0 50 CHAA CSc1ccc(NC(=O)OC2CCCC2)cc1 399702 UKNQTHTZVKFRIN-UHFFFAOYSA-N 251.351 3.900 0 50 CHAA Cc1ccc(C(=O)NCCC2=CCCCC2)c(C)c1 514561 BMANJZKEBMPWSH-UHFFFAOYSA-N 257.377 3.924 0 50 CHAA O[C@@H]1C=C(c2ccccc2)Sc2nc3ccccc3n21 1070317 SDSKRKVDMRVPLW-OAHLLOKOSA-N 280.352 3.674 0 50 CHAA CCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 2485706 MERSATHXZPWCDI-UHFFFAOYSA-N 265.353 3.571 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2C=O)cc1C 3675814 MGJVJFDLIKOTEH-UHFFFAOYSA-N 265.312 3.964 0 50 CHAA O=C(c1ccccc1)[C@@H]1CC[C@H]1C(=O)c1ccccc1 4530493 YDNZHMYBVQPPRI-HZPDHXFCSA-N 264.324 3.778 0 50 CHAA Cc1ccc(Cl)c(OCCN2CCC[C@H](C)C2)c1 4912986 BWBJSROSMCCHNC-ZDUSSCGKSA-N 267.800 3.759 0 50 CHAA Cc1ccc(CNCc2ccccc2Cl)s1 55027707 FOJNBGPYVHWAES-UHFFFAOYSA-N 251.782 4.000 0 50 CHAA COc1cccc(-c2ccc3ncccc3c2)c1OC 65507403 REZIAPQWQBEOKL-UHFFFAOYSA-N 265.312 3.919 0 50 CHAA Cc1ccc2ncccc2c1-c1cc(C2CC2)ncn1 426486553 ZDRQKMDPDAMUDR-UHFFFAOYSA-N 261.328 3.878 0 50 CHAA Cc1cn(C(C)C)c2cc(Br)cc(C(=O)O)c12 139993014 HNMDJRSGZVKODO-UHFFFAOYSA-N 296.164 3.991 0 50 CHAA CN(CC[C@H]1CCCCO1)Cc1ccc2cc(O)ccc2c1 97402547 ZTKNYLCGKHANGY-LJQANCHMSA-N 299.414 3.936 0 50 CHAA CSc1nc(Cl)c2cc(Br)ccc2n1 66055010 JVOCVKFAENOWJO-UHFFFAOYSA-N 289.585 3.768 0 50 CHAA in-vitro COc1cc(C(=O)O)cc(-c2cccc(Cl)c2)c1 65350328 YAZMTLBTJRBJJH-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro Cc1oc2ccccc2c1CNC(=O)N1CCC(C)(C)C1 185597729 JTGMYYCXYBVSGX-UHFFFAOYSA-N 286.375 3.683 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2ccccc2)c(C)c1 295684 DNHLRBVNDMUTCU-CQSZACIVSA-N 253.345 3.794 0 50 CHAA CC(C)C[C@@H](Nc1ncnc2[nH]ccc12)c1cccnc1 1506429255 WLOGFKMPHHFAST-CQSZACIVSA-N 281.363 3.552 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccco1 570259 AJYOMAAESGKOPW-VOTSOKGWSA-N 261.708 3.893 0 50 CHAA CCO/C=C1\C(=O)N2c3c(cc(C)cc31)C(C)=CC2(C)C 1738810906 SARTUKYBKPBRSO-GDNBJRDFSA-N 283.371 3.915 0 50 CHAA CC[C@@]12C[C@H]1CN(C(=O)Nc1ccccc1C(F)(F)F)C2 1772809705 DARJIEVZINWKGK-HZMBPMFUSA-N 298.308 3.969 0 50 CHAA O=C(c1ccsc1)N1CCO[C@H](CC2CCCCC2)C1 14970466 LTDRZTKCIDRWKD-OAHLLOKOSA-N 293.432 3.560 0 50 CHAA Cc1cccc(-c2c[nH]nc2C2CCN(CC3CC3)CC2)c1 14992935 OYXNRQFFTIRSGP-UHFFFAOYSA-N 295.430 3.975 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2CCc3cc(F)ccc32)c(C)n1 612226360 KRCZPYREDZSLBZ-OAHLLOKOSA-N 284.334 3.506 0 50 CHAA COCc1csc(C(=O)Nc2cncc(C(C)C)c2)c1 888236995 OBIZYRWMIZWGLD-UHFFFAOYSA-N 290.388 3.665 0 50 CHAA Cc1ccc(NC(=S)N(C)CCc2ccccn2)cc1C 13518625 AQMDSQRDCCTGAJ-UHFFFAOYSA-N 299.443 3.570 0 50 CHAA CCC(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1 249022 VGHUNHMCOJGJSJ-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA COc1cccc(NC(=O)c2cccc(Cl)c2)c1 298971 CIBOHALIYVGSAK-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA Cc1cc(C)cc(NC(=S)N2CCC[C@H](C)C2)c1 543848 JFRSSVQGFDUBTM-NSHDSACASA-N 262.422 3.732 0 50 CHAA Cc1nnc(SCC(=O)c2ccc(C(C)C)cc2)s1 2871647 RXLQCIXZUVOSII-UHFFFAOYSA-N 292.429 3.945 0 50 CHAA CCOc1cccc(OCCCCN2CCCCC2)c1 3002000 NORFVNWVMVAAPA-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1 6393652 KDQMODUNGTWEAT-UHFFFAOYSA-N 269.329 3.654 0 50 CHAA O=C(Nc1ccc(F)cc1F)N1CCCCCCC1 6698003 RRVRWQZROMKIDF-UHFFFAOYSA-N 268.307 3.763 0 50 CHAA CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OC 8324719 SIHDTZGLXNRBNZ-AWEZNQCLSA-N 285.387 3.945 0 50 CHAA CC(C)C(=O)Nc1nc2cc(Cl)ccc2s1 8560642 MKHMAGNSIAGDPZ-UHFFFAOYSA-N 254.742 3.544 0 50 CHAA ClC1(Cl)[C@@H]2C=C[C@@H]3[C@@H](C[C@H]21)C3(Cl)Cl 104951843 SRGRKWCJBJKYCR-DBRKOABJSA-N 257.975 3.786 0 50 CHAA CC(=O)N[C@H](C)c1ccc(-c2ccccc2C)cc1 67867485 ITWPTNPDNXECMZ-CYBMUJFWSA-N 253.345 3.859 0 50 CHAA Cc1nc(CN(C)Cc2ccccc2-c2ccccc2)no1 65382814 LAHZXSQKYNWQSS-UHFFFAOYSA-N 293.370 3.677 0 50 CHAA C[C@@H](c1cccc(-c2ccc(CC(=O)O)cc2)c1)N(C)C 32593146 LFYRYQAFGPSCOB-ZDUSSCGKSA-N 283.371 3.603 0 50 CHAA CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C 897002 ZKMNUMMKYBVTFN-HNNXBMFYSA-N 274.408 3.506 0 50 CHAA biogenic,fda COc1ccc(C(=O)[C@H]2O[C@H]2c2ccc(Cl)cc2)cc1 1406627 GXXVVGZUYDEJAQ-JKSUJKDBSA-N 288.730 3.671 0 50 CHAA CCOc1cccc(C(=O)N[C@@H](CC)c2ccccc2)c1 2761714 YHLDISHIMPWOEV-KRWDZBQOSA-N 283.371 3.966 0 50 CHAA O=C(CCCC(=O)c1ccccc1)N[C@H]1CC[C@@H]2CCC[C@@H]21 77419553 LYYUZNNSHJTWRG-XIRDDKMYSA-N 299.414 3.735 0 50 CHAA CC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1 4813496 CSTCJMZYESEFPF-UHFFFAOYSA-N 269.325 3.889 0 50 CHAA Cc1nc(-c2ccc(F)cc2Cl)c2c(C)noc2n1 215290972 CRLZYYYYVZBYMD-UHFFFAOYSA-N 277.686 3.694 0 50 CHAA Cc1nc(N(C)C)nc(-c2ccc(F)c3cccnc23)c1C 426419937 AIFZVNFAKAWGNU-UHFFFAOYSA-N 296.349 3.514 0 50 CHAA C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@H]2O 254489921 MGZZPWXYQSLHGQ-YSDAECDYSA-N 292.463 3.751 0 50 CHAA CC(C)(C)C[C@H](NC(=O)NC1(C)CCC1)c1cccnc1 534651103 UWDHKJLAZIKBGE-AWEZNQCLSA-N 289.423 3.801 0 50 CHAA COc1c(Cl)cc(F)c(Br)c1Cl 675050464 JVHOELHUMSXSKP-UHFFFAOYSA-N 273.916 3.904 0 50 CHAA CC(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc(F)c1 85477186 VYOGZNVHMIOCCF-HNNXBMFYSA-N 277.726 3.705 0 50 CHAA in-vitro CC(C)c1nc(/C=C/c2cccs2)ncc1C(=O)O 169989271 KCSTVEOFJQMWQP-AATRIKPKSA-N 274.345 3.530 0 50 CHAA O=C(O)/C=C/c1ccccc1Oc1ccc(F)cc1 167979 BXEPYPAITBZKTN-BJMVGYQFSA-N 258.248 3.716 0 50 CHAA COc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2)cc1 315287 ADALIOAZKIMNBX-NYYWCZLTSA-N 288.730 3.967 0 50 CHAA CC[C@]12C[C@H]1CN(C(=O)c1c(-c3ccccc3)noc1C)C2 1772815350 HXYCMWIOLQGFBS-KBXCAEBGSA-N 296.370 3.522 0 50 CHAA O=C(c1ccccc1)N1CCC[C@H](Nc2ccc(F)cc2)C1 12704686 VMFXXPQKHRLNJE-KRWDZBQOSA-N 298.361 3.542 0 50 CHAA COc1ccc(Cl)cc1C(=O)N1CCCCCCC1 13323107 JUVJOLXTBSCBFW-UHFFFAOYSA-N 281.783 3.755 0 50 CHAA CC[C@H](C)c1ccccc1OCCCn1ccnc1 16193397 QRJSKSCVCZQPAQ-AWEZNQCLSA-N 258.365 3.866 0 50 CHAA Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 13840570 BQHPTVCTYWEKJL-UHFFFAOYSA-N 254.207 3.958 0 50 CHAA in-vitro CNc1cc(C)nc2c(-c3ccccc3Cl)c(C)nn12 12421751 OWSRPBKEQOAWBQ-UHFFFAOYSA-N 286.766 3.708 0 50 CHAA c1cc2cc(-c3ccc(OC4CCOCC4)cc3)c[nH]c-2n1 2325757992 PQEHAAPIWORRHW-UHFFFAOYSA-N 294.354 3.739 0 50 CHAA C[C@@H](F)[C@@H]1CCCN1C(=O)c1cc2c(s1)CC(C)(C)C2 2325873909 YKTWGZMZUNWVKX-PWSUYJOCSA-N 295.423 3.836 0 50 CHAA COc1ccccc1NC(=O)Nc1cc(C)ccc1C 399194 DWPKVABPDAMBFW-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA C[C@@H](NC(=O)c1ccccc1)[C@H](C)c1ccccc1 409648 RMXROQKIFNNZMR-UONOGXRCSA-N 253.345 3.609 0 50 CHAA CCSc1ccccc1C(=O)N1CCCCCC1 612185 FHMGSYIEYXWUQI-UHFFFAOYSA-N 263.406 3.815 0 50 CHAA CCc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1 1846199 SQUNAWUMZGQQJD-AWEZNQCLSA-N 259.393 3.554 0 50 CHAA world c1ccc(Cc2ncoc2-c2nc3ccccc3[nH]2)cc1 2356145796 IQHYRZYMUVQTQX-UHFFFAOYSA-N 275.311 3.809 0 50 CHAA Clc1ccc(OCCCNC2CCCC2)cc1 2844495 NWYMTPBRXLHNQW-UHFFFAOYSA-N 253.773 3.641 0 50 CHAA CN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 67847235 RAZFCNUAACIWLP-UHFFFAOYSA-N 289.762 3.537 0 50 CHAA N=c1ccn(CC(=O)c2ccc(-c3ccccc3)cc2)cc1 484697 YGECTRZNKKYOAY-UHFFFAOYSA-N 288.350 3.517 0 50 CHAA biogenic S=C(NCCc1ccc(Cl)cc1)NC1CCCCC1 6333642 DYKJQDMHNJTLCW-UHFFFAOYSA-N 296.867 3.679 0 50 CHAA CSc1nc(NCc2ccco2)c2ccccc2n1 6850444 CIGMTZDJSAFWMN-UHFFFAOYSA-N 271.345 3.557 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)N[C@H](C)CCCC(C)(C)O 32576383 UPCQDGVAQASFSA-CABCVRRESA-N 293.451 3.633 0 50 CHAA CN1CCC[C@@H](C(=O)Nc2ccccc2-c2ccccc2)C1 71375747 FVPHJTSCSHHWMC-MRXNPFEDSA-N 294.398 3.634 0 50 CHAA CCc1noc(-c2ccc(NC(=O)c3cccs3)cc2)n1 46018802 MGVKHIUIJSORQZ-UHFFFAOYSA-N 299.355 3.613 0 50 CHAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C1CCCCC1 141530684 SGIDZXXAOQLVBQ-ZDUSSCGKSA-N 283.412 3.685 0 50 CHAA COCC[C@@H]1CCCN(Cc2ccc(C)cc2C)C1 97784937 BPPWQYLDJWBAJP-INIZCTEOSA-N 261.409 3.552 0 50 CHAA Cc1ccsc1CN(C[C@H]1CC[C@@H](N)CC1)C1CC1 243885621 ABABLRMNRQKYIQ-OKILXGFUSA-N 278.465 3.538 0 50 CHAA Cc1c(Nc2ccc(C(=O)O)cn2)cccc1C(F)(F)F 602993652 PSSSUQODLIBSTR-UHFFFAOYSA-N 296.248 3.851 0 50 CHAA c1cc2c3c(c1)ccc[n+]3[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 169407289 VUOCVZUFMDANSE-GVAFMPQTSA-N 254.378 3.573 0 50 CHAA Cc1c(NC(=O)C2(Cc3ccccc3)CC2)n[nH]c1C1CC1 783648517 YYLUUVFPFCJDRH-UHFFFAOYSA-N 295.386 3.557 0 50 CHAA COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1 293493 DUNQQHFHMFISIO-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA CN(C)C(=O)c1ccc(-c2cc(Cl)c(O)cc2F)cc1 1772702204 BYHDYYJKWSPNGM-UHFFFAOYSA-N 293.725 3.554 0 50 CHAA CC[C@]12C[C@@H]1CN(C(=O)Nc1ccccc1C(F)(F)F)C2 1772809707 DARJIEVZINWKGK-QMTHXVAHSA-N 298.308 3.969 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(C2CCC2)C1 11879746 KFDBIWMJGIWFNG-CYBMUJFWSA-N 277.795 3.787 0 50 CHAA Cc1cccnc1NC(=O)Cc1ccc(Cl)cc1Cl 12550581 GTDSQRJXGSRSND-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA C[C@H](O)c1nc2ccccc2n1C/C=C/c1ccccc1 462588 OHNGNSRKAPGHGA-RNVIBTMRSA-N 278.355 3.803 0 50 CHAA biogenic CCCc1c(C(=O)O)cnn1-c1cc(Cl)cc(Cl)c1 115009 CIAUICOJDLJNBL-UHFFFAOYSA-N 299.157 3.830 0 50 CHAA O=C(c1ccccc1Cl)c1coc2ccccc2c1=O 275430 CWDHRDJEIPBRTN-UHFFFAOYSA-N 284.698 3.677 0 50 CHAA CCn1c(COc2ccc(C)cc2)nc2ccccc21 307628 FBXDQANPSGHGFG-UHFFFAOYSA-N 266.344 3.944 0 50 CHAA Cc1ccc2c(c1)[C@H](N1CCCC1=O)C[C@H](c1ccco1)N2 377058 NTSCNXBLLONPBI-HZPDHXFCSA-N 296.370 3.808 0 50 CHAA CCOC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 406686 ZQQOCJVXRQETBR-UHFFFAOYSA-N 284.315 3.507 0 50 CHAA CCC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1 608665 IZFVTUHJHLCNDI-UHFFFAOYSA-N 283.327 3.915 0 50 CHAA CCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1OC 1203989 QUCRLTIIZXMLJK-UHFFFAOYSA-N 296.326 3.852 0 50 CHAA COc1ccc(Cl)cc1C(=O)NCCC1=CCCCC1 2741751 LZNLGUZMOGITNS-UHFFFAOYSA-N 293.794 3.969 0 50 CHAA CC(=O)c1ccccc1OCCOc1ccccc1C(C)=O 2839731 OETZVJLFKVGHKS-UHFFFAOYSA-N 298.338 3.550 0 50 CHAA O=C1CCN(C(=O)c2ccc(Cl)cc2)c2ccccc21 3148967 BGWBXDYXDCHUQI-UHFFFAOYSA-N 285.730 3.573 0 50 CHAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1F 3560955 JDTNLJQMRMFQMP-UHFFFAOYSA-N 299.223 3.977 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2C)c1Cl 4542865 JBJWEHYIHZQARD-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1ccc(CC[C@H](C)NCc2ccc(OC)cc2)cc1 4989530 WXDYBOQYGRPRJT-HNNXBMFYSA-N 299.414 3.815 0 50 CHAA C[C@@H](NC(=O)c1ccc(Cl)s1)c1ccccc1 8195750 RPKPLIRQGQWXKA-SECBINFHSA-N 265.765 3.893 0 50 CHAA O=C(O)c1c(-c2ccccc2)oc2cc(O)ccc12 105642270 OGVLZIUPBVERMN-UHFFFAOYSA-N 254.241 3.504 0 50 CHAA Nc1ccc(Oc2ccc(Br)cc2)c(F)c1 20474907 RFTSFMFXLOFLSK-UHFFFAOYSA-N 282.112 3.963 0 50 CHAA CCc1cn[nH]c1[C@@H]1CCCN(Cc2ccc(C)cc2C)C1 20781365 IMUZFWJHEOFWSL-GOSISDBHSA-N 297.446 3.969 0 50 CHAA Cc1cccc([C@@H](O)c2ccc(Cl)c(F)c2)c1 4242516 UIAIQCCCTNMRRN-CQSZACIVSA-N 250.700 3.869 0 50 CHAA CCOC(=O)c1cccnc1-c1ccc(C)c2ncccc12 65533491 VQCDHNNFOBGSGB-UHFFFAOYSA-N 292.338 3.782 0 50 CHAA c1ccc2c(c1)CCCN(c1ncnc3sccc13)C2 301200181 PUAYBBRDLLEFLM-UHFFFAOYSA-N 281.384 3.644 0 50 CHAA c1ccc(C2=NNC3(S2)C2CC4CC(C2)CC3C4)cc1 2918987 SUBSLBGGPRTQTR-UHFFFAOYSA-N 284.428 3.837 0 50 CHAA O=C(O)c1oc2ccc(Cl)cc2c1-n1cccc1 4125061 DZNILKKKEGCWEO-UHFFFAOYSA-N 261.664 3.575 0 50 CHAA Cc1nc(C(C)C)sc1-c1nc(-c2ccncc2)no1 74456668 XHKFOIVUSYEBEO-UHFFFAOYSA-N 286.360 3.687 0 50 CHAA Cc1ccc2ncccc2c1CN1CC(c2cccnc2)C1 72145584 JZUNONVSFOOYHZ-UHFFFAOYSA-N 289.382 3.538 0 50 CHAA Nc1cccc(C(=O)Nc2ccccc2N2CCCCC2)c1 194121491 VVFNHYREERKCHA-UHFFFAOYSA-N 295.386 3.511 0 50 CHAA O=C(O)C[C@@H](c1ccccc1)[C@@H]1CCc2ccccc2C1=O 196395070 FNJYHUMCHFPHNB-IRXDYDNUSA-N 294.350 3.690 0 50 CHAA Cc1ccc2c(c1)nc(-c1ccc(C)c(F)c1)n2C 614106363 UGHNMYDLTFLTHD-UHFFFAOYSA-N 254.308 3.996 0 50 CHAA Cc1cccc([C@@H](NCc2ncc[nH]2)C(C)(C)C)c1 178614405 IDLKYGRZFJRJHY-OAHLLOKOSA-N 257.381 3.595 0 50 CHAA Cc1ccc(CN(C)Cc2cc(-c3ccccn3)no2)s1 97694897 CPSMQIASEWJODI-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA COC[C@H]1CCC[C@H]1NC(=O)Nc1cccc2ccccc12 96136633 UVNMRISDUONBPG-GDBMZVCRSA-N 298.386 3.776 0 50 CHAA O=c1cc(-c2ccc(F)cc2)oc(-c2ccc(F)cc2)n1 252483693 FGZVDWQZHTXHJG-UHFFFAOYSA-N 285.249 3.647 0 50 CHAA Cc1n[nH]c(C)c1CN[C@@H](C)CCc1c[nH]c2ccccc12 821175253 TXYINSQVQNBHHC-LBPRGKRZSA-N 296.418 3.619 0 50 CHAA COc1ccc(-c2ccc(O)c(Cl)c2)c(F)c1 65343301 DEAFOHQPNYCABT-UHFFFAOYSA-N 252.672 3.860 0 50 CHAA in-vitro Sc1nnc(-c2cccs2)n1CCc1ccccc1 314482 LJYFFCVWGYUOHC-UHFFFAOYSA-N 287.413 3.538 0 50 CHAA CCOC(=O)[C@@H](Nc1cccc(F)c1)c1ccccc1 194214 KHKRXSXTKPPCSI-HNNXBMFYSA-N 273.307 3.542 0 50 CHAA Cc1nc2[nH]cnc2cc1-c1cc(F)cc2cccnc12 1506422261 NHUFLDMLGXBZQB-UHFFFAOYSA-N 278.290 3.621 0 50 CHAA Cc1cc(N2C[C@H]3C[C@]3(C)C2)c2cc(F)cc(F)c2n1 1772817781 WZHQMZAVNZZMFE-QLJPJBMISA-N 274.314 3.668 0 50 CHAA OCC1(CCCc2ccccc2)CCN(C2CCC2)CC1 12713626 QSEKRBGVSGEOLT-UHFFFAOYSA-N 287.447 3.636 0 50 CHAA Cc1cc(NC(=O)c2cc3c(s2)CCCCCC3)no1 13744277 GUCWHCGMIHMMFF-UHFFFAOYSA-N 290.388 3.956 0 50 CHAA COc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 5092009 RGRJEERVXALLTH-UHFFFAOYSA-N 288.372 3.513 0 50 CHAA in-vitro Cc1cc(NC(=O)[C@@H]2C[C@H]2Cc2ccccc2)nn1C(C)C 817510444 KNDLAFWKNMRZGH-HZPDHXFCSA-N 297.402 3.590 0 50 CHAA CCOc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1 44488 YLHRHWMRKCVHGT-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA CC(C)(C)c1cc(Cl)ccc1OCCn1ccnc1 235598 MMRCPWNFCVKIEK-UHFFFAOYSA-N 278.783 3.913 0 50 CHAA Cc1ccccc1CSCC(=O)NC1CCCCC1 260440 AZSVIPYFDAEXPN-UHFFFAOYSA-N 277.433 3.677 0 50 CHAA CSc1cccc(NC(=O)c2cccc(C)c2)c1 365165 HXIKTUXGWPXDLY-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA CC(C)CC(=O)Nc1cccc(NC(=O)CC(C)C)c1 473483 TZCYGQFAGUDRPL-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA O=C(COc1ccccc1Cl)c1ccc(F)cc1 474997 ZPQWSOLELUIJJF-UHFFFAOYSA-N 264.683 3.741 0 50 CHAA CCN(Cc1ccccc1)C(=O)CSc1ccccc1 860527 SXMWUMSYMPSOPN-UHFFFAOYSA-N 285.412 3.827 0 50 CHAA CCCSc1nnc2c3ccccc3n(CC)c2n1 2779918 ZDBVFRKYQYJISA-UHFFFAOYSA-N 272.377 3.502 0 50 CHAA O=C(CCCOc1ccccc1)NC1CCCCCC1 2992981 PTKUFPLLEUEGQT-UHFFFAOYSA-N 275.392 3.685 0 50 CHAA Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 3556192 IDBXZOQWCPFYCP-UHFFFAOYSA-N 251.329 3.736 0 50 CHAA COC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)oc1C 4825359 FOPLEDDDJJUNTM-UHFFFAOYSA-N 274.360 3.842 0 50 CHAA CC(C)COc1ccc(NC(=O)COc2ccccc2)cc1 6697356 YXSYEQFZJYQVLK-UHFFFAOYSA-N 299.370 3.739 0 50 CHAA COc1ccc(NC(=O)Nc2cccc(C)c2)cc1OC 6729079 ZORNTKOFBBUUGA-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CC[C@H](C)N(Cc1cccnc1)Cc1ccsc1 55392892 ZVGAFHPAWVCKAB-ZDUSSCGKSA-N 260.406 3.944 0 50 CHAA O=C(CC(=O)C1CC1)c1ccc(Cl)cc1Cl 109262136 WIVBHTKXAQJJJA-UHFFFAOYSA-N 257.116 3.545 0 50 CHAA COC(=O)c1cccc(OCc2ccccc2Cl)c1 60386458 JYAOGRKPLPMRSK-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA CC[C@@H](C(=O)N(C)C)n1cc(C(C)C)c(-c2ccccc2)n1 60202616 QUSIEZBAGVODFL-INIZCTEOSA-N 299.418 3.713 0 50 CHAA Clc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1 301169 NXESWKOOFSNXRQ-UHFFFAOYSA-N 275.526 3.575 0 50 CHAA biogenic COc1nc2ccccc2cc1-c1nccc(NC(C)C)n1 216410300 OPHKWGCNJWZEQM-UHFFFAOYSA-N 294.358 3.521 0 50 CHAA CN(CCC1(O)CCCC1)Cc1cc2ccccc2o1 215453651 VNDZFUKNYGCKRC-UHFFFAOYSA-N 273.376 3.560 0 50 CHAA CCC(=O)Nc1cc(NC(=O)Nc2ccccc2)ccc1C 36567030 BKIMOKZCIHUKKB-UHFFFAOYSA-N 297.358 3.988 0 50 CHAA CC[C@H](c1ccc(F)cc1F)N1CCC2(CCO2)CC1 377117451 ABKTUOIYUYQFMG-OAHLLOKOSA-N 281.346 3.671 0 50 CHAA CN(C)C[C@H]1CCCC[C@@H]1Sc1cccc(Cl)n1 43191069 NIKHTMIIWYEDBO-NEPJUHHUSA-N 284.856 3.948 0 50 CHAA Cc1ccc2[nH]cc(-c3nc(C(C)(C)C)n[nH]3)c2c1 426425091 ABMIEDOXPHBKII-UHFFFAOYSA-N 254.337 3.559 0 50 CHAA FC(F)(F)c1ccc(N2CCC[C@H]2c2ccncc2)nc1 276528674 BTOWFHZMLSAALR-ZDUSSCGKSA-N 293.292 3.837 0 50 CHAA CCn1ccc(C(=O)N[C@@H]2C[C@H](C(C)C)c3ccccc32)n1 568767390 WDBFQAMEEBZVHW-NVXWUHKLSA-N 297.402 3.517 0 50 CHAA Cc1cc(F)c(F)cc1C(=O)N1[C@@H](C)CCC[C@H]1C 18090083 ZRKUYSSMVKQIRW-PHIMTYICSA-N 267.319 3.676 0 50 CHAA O=C(O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 12404899 BQHAIIFRVZNKAW-UHFFFAOYSA-N 255.248 3.672 0 50 CHAA Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1 12957760 UABIXNSHHIMZEP-UHFFFAOYSA-N 272.417 3.790 0 50 CHAA in-vitro CCCC(=O)Nc1cccc(NC(=O)c2cccs2)c1 14831659 DJQVVEOYNMORMC-UHFFFAOYSA-N 288.372 3.739 0 50 CHAA Cc1ccc(C(=O)CNc2cc(C)ccc2C)cc1 287756 PHICHEJNMFXURK-UHFFFAOYSA-N 253.345 3.907 0 50 CHAA Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C)c(C)c1 29196 VVJSBVKCIMPCNM-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA CC1(C)CCc2sc(C(=O)N3CC(CCF)C3)cc2C1 2325786502 QXFUNFNEAOCXIZ-UHFFFAOYSA-N 295.423 3.695 0 50 CHAA COc1ccc(Nc2nc3c(s2)CCCC3)cc1 41480 IPFYDCKXBRAMPA-UHFFFAOYSA-N 260.362 3.774 0 50 CHAA CCCn1c([C@H](O)c2ccc(C)cc2)nc2ccccc21 233955 JHGYDWJQXBVLNU-QGZVFWFLSA-N 280.371 3.836 0 50 CHAA Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1C 251909 JWDXSBMOVUHKIZ-UHFFFAOYSA-N 264.712 3.506 0 50 CHAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(C)n2)c1 350621 GMIVPVRQKDBWNF-UHFFFAOYSA-N 298.386 3.839 0 50 CHAA C[C@H](OC(=O)c1cc2ccccc2oc1=O)c1ccccc1 471489 AEWLTZSFJNTHSC-LBPRGKRZSA-N 294.306 3.711 0 50 CHAA CCC1=C[C@](C)(CC)N2C(=O)C(=O)c3c(C)ccc1c32 2362466 BEHDAOZYTIKTQC-KRWDZBQOSA-N 269.344 3.500 0 50 CHAA CCCC[C@@H](CC)CNC(=O)[C@@H](C)Oc1ccccc1 2989079 SAZYCQHKLUDYGT-HUUCEWRRSA-N 277.408 3.787 0 50 CHAA COc1ccc2nc(-c3ccc(C)o3)cc(C(=O)O)c2c1 3757693 OXBVROWWURYIFD-UHFFFAOYSA-N 283.283 3.510 0 50 CHAA CCc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 6741124 PELJIQOAQJGWQY-UHFFFAOYSA-N 270.332 3.902 0 50 CHAA CCCc1cc(O)n2nc(-c3ccc(Cl)cc3)cc2n1 100559406 PDBCETPKSORTIU-UHFFFAOYSA-N 287.750 3.708 0 50 CHAA COc1cccc(OCCCCCN2CCCCC2)c1 2494450 BMXXIPHCSDJUTG-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA biogenic CCCN(CC1CC1)C(=O)c1coc2ccccc12 113021072 CRJUAHLITQTDRD-UHFFFAOYSA-N 257.333 3.695 0 50 CHAA Cc1noc(C)c1CN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C 65428868 MWJRGWWTJGXFEG-HOCLYGCPSA-N 274.408 3.716 0 50 CHAA c1ccc(Oc2cccc(C[C@H]3CCCN3)c2)cc1 124092047 KCANWSDWAWRLCO-OAHLLOKOSA-N 253.345 3.773 0 50 CHAA Cc1ccc(C)c(OCCCc2c(C)n[nH]c2C)c1 2494229 QCEPNAPZOBVCFN-UHFFFAOYSA-N 258.365 3.655 0 50 CHAA CNCCc1c[nH]c2ccc(OCc3ccccc3)cc12 2462077 IWCCYXGZEMLZKS-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA CC[C@@H]1CN(Cc2cc(F)cc(Cl)c2)CCN1C(C)C 72168069 ZIBFKRMCSCHCRY-MRXNPFEDSA-N 298.833 3.784 0 50 CHAA Nc1ccccc1-c1ccc(C(=O)Nc2ccccc2)o1 32500667 LMQONONZBUTTQO-UHFFFAOYSA-N 278.311 3.781 0 50 CHAA CC(=O)c1ccc(Oc2cccc(Br)c2)nc1 212853112 UFDAWWJQBCBDLR-UHFFFAOYSA-N 292.132 3.839 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccccc1 13671878 XXQUBWFDSGRFTJ-GFCCVEGCSA-N 252.317 3.670 0 50 CHAA c1ccc2c(C[C@H]3NCCC4=C3CCCC4)c[nH]c2c1 44125792 OLRDBOUBFDLTEI-GOSISDBHSA-N 266.388 3.943 0 50 CHAA C[C@H]1CCCN1[C@@H]1CCc2cc(Br)ccc2C1 146590396 LTNYAOGNSQCGDM-XHDPSFHLSA-N 294.236 3.791 0 50 CHAA CCN(CC)CCCc1ccc(Br)cc1 230531936 IFWIGBTUUAFHPH-UHFFFAOYSA-N 270.214 3.724 0 50 CHAA CN(C(=O)OC(C)(C)C)c1ccccc1Br 140857814 PPPOYFBTHJFMTJ-UHFFFAOYSA-N 286.169 3.820 0 50 CHAA CC1(C)CN(C(=O)CCC2CCC2)[C@H]1c1ccncc1 294048516 VOCMJOLTBYNPHV-INIZCTEOSA-N 272.392 3.571 0 50 CHAA Cc1nc(CN[C@@H](c2ccccc2)c2ccco2)n(C)c1C 952985256 QXHBNGLUVKQDGM-SFHVURJKSA-N 295.386 3.509 0 50 CHAA c1ccc(COCCCN2CCC[C@H]3CCC[C@@H]32)cc1 170594611 QTKDBLKBFNDMTE-MSOLQXFVSA-N 273.420 3.858 0 50 CHAA CSC[C@H](C)NC(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 170632988 LDPWSIKQTMFAND-FRRDWIJNSA-N 271.470 3.707 0 50 CHAA Cc1csc(CN(Cc2ccc(C)s2)C2CC2)n1 1506427343 MJXJVXCCVRCZIL-UHFFFAOYSA-N 278.446 3.986 0 50 CHAA CCCc1cc(O)nc(C(=Cc2scnc2C)CC)n1 1857531800 JBLDWTAVYNHJNB-UHFFFAOYSA-N 289.404 3.850 0 50 CHAA COc1ccc(C)cc1NC(=O)/C=C/c1cccs1 461589 XPEYIQMPZWKWTD-SOFGYWHQSA-N 273.357 3.717 0 50 CHAA O=C(/C=C/c1ccccc1)NCCc1ccc(Cl)cc1 5733835 WZQPBCCCEAWBBZ-DHZHZOJOSA-N 285.774 3.712 0 50 CHAA CC(=O)c1ccc(NC(=O)N2C[C@H]3CCC[C@@H](C3)C2)cc1 335917303 FOBKGDKNQUNIGW-KBPBESRZSA-N 286.375 3.543 0 50 CHAA CC(C)(O)CCCNCc1cccc(CC2CCC2)c1 2325841562 ZYBVXNVXMTZICO-UHFFFAOYSA-N 275.436 3.670 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)s1 35865 SMFDPIVZZGFOPD-UHFFFAOYSA-N 269.325 3.970 0 50 CHAA Cc1oc2ccccc2c1-c1cn2c(n1)SCC2 72519 LGQFSSSTZLKIRM-UHFFFAOYSA-N 256.330 3.710 0 50 CHAA Cc1c(Cl)cccc1NC(=O)CCN1CCCCCC1 176188 AYDXIHVOBGTGMF-UHFFFAOYSA-N 294.826 3.853 0 50 CHAA Cc1ccnc(NC(=O)COc2cc(C)ccc2C(C)C)c1 266854 NZDYRMSAFATPLZ-UHFFFAOYSA-N 298.386 3.839 0 50 CHAA CC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C 318891 TZTPCMCUSXXFCE-UHFFFAOYSA-N 299.761 3.869 0 50 CHAA CC(=O)N(C(C)=O)c1ccc2sc3ccccc3c2c1 399993 QRYUWXKFICOOJV-UHFFFAOYSA-N 283.352 3.954 0 50 CHAA Cc1cccc(NC(=S)NCCc2ccccc2)c1 454907 VGTPMMIGWWESRQ-UHFFFAOYSA-N 270.401 3.524 0 50 CHAA Cc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)c1 618695 CAUGMLBAIGHTNK-NSHDSACASA-N 286.400 3.829 0 50 CHAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1N 2755735 NFEOSFXFCODZBI-UHFFFAOYSA-N 293.370 3.923 0 50 CHAA C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O 4428372 JRIZOGLBRPZBLQ-QXUSFIETSA-N 272.388 3.697 0 50 CHAA in-man CCOc1cc(CNC2CCCCC2)ccc1OC 4685498 YLNHVEHXYXVMFO-UHFFFAOYSA-N 263.381 3.516 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Cc2ccccc2)cc1C 6726788 QTVDFODDGMNPLG-OAHLLOKOSA-N 267.372 3.723 0 50 CHAA CCc1ccccc1NC(=O)NCc1ccccc1OC 6741298 BZQUMINZQQZBDG-UHFFFAOYSA-N 284.359 3.579 0 50 CHAA O=C(NOCc1ccccc1)c1ccc(Cl)cc1Cl 2798020 RWTLNBKGEDZHAJ-UHFFFAOYSA-N 296.153 3.855 0 50 CHAA COc1ccc(NC(=O)c2ccccc2F)c2cccnc12 21800788 OFJVHROUPSPXAQ-UHFFFAOYSA-N 296.301 3.635 0 50 CHAA CC1(C)[C@@H]2CC[C@@]3(C)OC(=O)N(N1c1ccccc1)[C@]23C 4087710 NSUOGCYPVWQKRF-IAOVAPTHSA-N 286.375 3.580 0 50 CHAA CSc1ccc(Oc2ccc(C(=O)O)cc2)cc1 111727232 FSCFSOJHTJBESJ-UHFFFAOYSA-N 260.314 3.899 0 50 CHAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(Cl)c(Cl)c1 22078199 NDOZPBNTVAXUDP-XHDPSFHLSA-N 299.245 3.662 0 50 CHAA COc1ccccc1C(=O)N[C@H](C)c1cc(C)ccc1C 371382 ZKKLCCQMZCDYAI-CQSZACIVSA-N 283.371 3.803 0 50 CHAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 2784022 OAFGHYCNOPLOAQ-RYUDHWBXSA-N 281.281 3.852 0 50 CHAA Cc1ccc([C@@H]2C[C@H]2c2n[nH]c(=S)n2C2CC2)cc1 8550463 BDGOPDFGPRSPQM-QWHCGFSZSA-N 271.389 3.855 0 50 CHAA Cc1nc([C@H](C)N(C)Cc2c(C)noc2C)c(C)s1 77320587 BNDNOODJPWBRDB-VIFPVBQESA-N 279.409 3.558 0 50 CHAA COc1ccc([C@@H]2CCCCCN2C(=O)[C@H]2C[C@H]2C)cc1 246331458 ULQJVFOQBNRMGO-COXVUDFISA-N 287.403 3.795 0 50 CHAA Cc1cc(=O)oc2cc3c(cc12)[C@@H](C)CC(C)(C)N3C 575473315 YGQAIRFSRWLHLF-NSHDSACASA-N 271.360 3.823 0 50 CHAA CCCNc1ccccc1-c1nc(O)c2ccccc2n1 575473279 QLXOJAQIAOSOTF-UHFFFAOYSA-N 279.343 3.824 0 50 CHAA C[C@H](Oc1cccc(Cl)c1)C(=O)NC1CCCCC1 474112 UHHKWOMVPTWTLL-NSHDSACASA-N 281.783 3.556 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1ccc(OC(F)F)cc1 1506404347 TVCYYBJREYWEII-ZDUSSCGKSA-N 295.329 3.859 0 50 CHAA CC(C)CC(=O)[C@@H]1CCCN(c2ncc(Cl)cc2F)C1 1529180577 LCIDXKLCOPNNLH-LLVKDONJSA-N 298.789 3.706 0 50 CHAA CCc1ccc(OCCOc2ccc(OC)cc2)cc1 2985842 HDPDQZBLSDSWEH-UHFFFAOYSA-N 272.344 3.715 0 50 CHAA CC(=O)c1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1 475708 JNEQZHMRHKQXKG-ZHACJKMWSA-N 279.339 3.850 0 50 CHAA COc1ccc(CN2Cc3ccccc3O[C@@H](C)C2)cc1C 12163602 SHVADMUZIRGVLO-HNNXBMFYSA-N 297.398 3.787 0 50 CHAA Cc1ccccc1CNc1ccc(C(=O)O)c(Cl)c1 16578984 YHFXRSOCNRZQDT-UHFFFAOYSA-N 275.735 3.959 0 50 CHAA O=C(O)c1cc(-c2ccc(/C=C/[N+](=O)[O-])o2)ccc1Cl 2821430 RVIQQHUTESHFRT-AATRIKPKSA-N 293.662 3.546 0 50 CHAA COc1ccc2ccccc2c1[C@@H](O)c1cccs1 96498 SOSNXSLGSJAVRV-INIZCTEOSA-N 270.353 3.992 0 50 CHAA C[C@H]1C[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1 13325694 JMMOHJFTXZZVDU-XPUUQOCRSA-N 288.572 3.697 0 50 CHAA COc1cc(-c2cnc3cccc(F)c3c2)ccc1O 1240616223 BAXNJJDPQKDYMY-UHFFFAOYSA-N 269.275 3.755 0 50 CHAA O=C(O)c1c(F)cccc1-c1cccc2cccnc12 161129557 MLOTULZQDAVXDD-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA Nc1cnccc1Sc1cccc(C(F)(F)F)c1 481372 BWEDDESFVSFJRW-UHFFFAOYSA-N 270.279 3.834 0 50 CHAA CCCN(CCC)C(=O)Cc1ccc(Cl)cc1 30677 ILUJJJZJMCZTQA-UHFFFAOYSA-N 253.773 3.531 0 50 CHAA CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(O)ccc1O2 135697 UHRBDHPBCHWWAG-LJQANCHMSA-N 293.366 3.922 0 50 CHAA biogenic COc1ccc(OC)c(NC(=O)CC2CCCCC2)c1 317957 VDADZISSPILABT-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@H]1c1cccc(F)c1 350679 YTIPRWUPQRIBLV-MRXNPFEDSA-N 284.334 3.802 0 50 CHAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1O 4542301 LVANQXVJDDPHAI-UHFFFAOYSA-N 262.696 3.690 0 50 CHAA O=C(CCc1ccccc1)Nc1cc(F)cc(F)c1 4814515 VMPRYWLGBGPHIB-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA CCOc1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1 4867232 BPIYEBQFYGDGSG-UHFFFAOYSA-N 296.326 3.811 0 50 CHAA CC(C)Cc1ccc([C@@H](C)c2nn3cnnc3s2)cc1 9530442 YRMLADDLPRCHLH-LLVKDONJSA-N 286.404 3.536 0 50 CHAA Cc1cn(Cc2nc(-c3cccc(Cl)c3)oc2C)cn1 67967022 BFGGLBFVLPPZQJ-UHFFFAOYSA-N 287.750 3.857 0 50 CHAA Fc1ccc(CNc2cccc3nonc23)cc1Cl 252494702 OCGJGFSNEAKFPF-UHFFFAOYSA-N 277.686 3.627 0 50 CHAA Cc1ccc2cccc(NC3CCC(C(=O)O)CC3)c2n1 261601264 BSJQPPHLWSKHQC-UHFFFAOYSA-N 284.359 3.599 0 50 CHAA CSC[C@@H](C)N(C)C(=O)c1ccc(C(F)(F)F)cc1 132309953 WYCNBOHCSMCIJM-SECBINFHSA-N 291.338 3.529 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)no2)cc1 47323782 KQQIYSMHTKUVRA-AWEZNQCLSA-N 285.347 3.660 0 50 CHAA Oc1cccc(Nc2nc(NC3CC3)c3ccccc3n2)c1 41149557 JVLXUJBCZDGPGU-UHFFFAOYSA-N 292.342 3.653 0 50 CHAA Clc1cccc(Cl)c1-c1nc([C@H]2CCOC2)no1 96139196 AOYJLGUNNCMYAG-ZETCQYMHSA-N 285.130 3.547 0 50 CHAA CC(=O)Nc1ccc(CNc2ccc(Cl)cc2)cc1 410112 KLNYVKKXRCYIPG-UHFFFAOYSA-N 274.751 3.911 0 50 CHAA NC(=O)c1cccc(-c2cccc(-c3ccncc3)c2)c1 1239885939 VJAPSDARJBYGPU-UHFFFAOYSA-N 274.323 3.515 0 50 CHAA COc1cccc(NC(=O)CCCc2ccccc2)c1 50196 NEDZYGCAQONIPX-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA CCCCO[C@]1(c2ccccc2)OC(=O)c2ccccc21 4143576 WLPFDUIJZSEKAF-GOSISDBHSA-N 282.339 3.875 0 50 CHAA O=C(NC[C@@H]1CCCC12CC2)N[C@H]1CCCC2(CCC2)C1 2325879603 AMIVHIQEDARNRL-GJZGRUSLSA-N 290.451 3.979 0 50 CHAA CCN(CC)CCSc1nc2cc(C)c(C)cc2[nH]1 191590 DAMNKJWLMGZOLS-UHFFFAOYSA-N 277.437 3.614 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccco1 192368 IHGVDIPDZJMQJZ-DYEKYZERSA-N 250.338 3.897 0 50 CHAA COc1cccc(NC(=O)O[C@H]2CCCC[C@H]2C)c1 395383 KCRUFKGLTRNCCF-RISCZKNCSA-N 263.337 3.822 0 50 CHAA O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)O 397442 GFSBFEFJWQVKFS-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA CCCCc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1 1761485 LGTIAFIQYOICEK-UHFFFAOYSA-N 280.375 3.654 0 50 CHAA c1ccc(-c2nc3ccccc3n2C2CCNCC2)cc1 2577374 YRJQIVPIIRMQFR-UHFFFAOYSA-N 277.371 3.628 0 50 CHAA O=C1CC[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 3127961 CHBGCZKQJQWZDP-RXQRSOPUSA-N 260.336 3.873 0 50 CHAA CC(C)CCOc1ccc(NC(=O)c2cccnc2)cc1 8561835 ARWWIYAOYCYXOZ-UHFFFAOYSA-N 284.359 3.759 0 50 CHAA C[C@H](CCc1ccccc1)NCC1(N(C)C)CCCCC1 20545321 DGWFWVYRHGQJHI-QGZVFWFLSA-N 288.479 3.862 0 50 CHAA COc1ccc(-c2ccc3cccc(OC)c3n2)cc1 32593208 DYUVSQHNVUDWHD-UHFFFAOYSA-N 265.312 3.919 0 50 CHAA Cc1nc([C@@H](C)Nc2ncnc3sccc23)cs1 32587128 FEDAPWAGAZCVIK-SSDOTTSWSA-N 276.390 3.629 0 50 CHAA C[C@H](c1cccnc1)N(C)Cc1cnc2cc(O)ccc2c1 71761520 FPQSWLSFUAOZEM-CYBMUJFWSA-N 293.370 3.528 0 50 CHAA CC(C)c1nc2cc(N)ccc2n1CCc1ccccc1 30769375 FIAXJUKEYYIAPG-UHFFFAOYSA-N 279.387 3.985 0 50 CHAA OCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 44122568 URYHYZRICUTYIL-UHFFFAOYSA-N 282.261 3.777 0 50 CHAA COc1ccc(/C=C/C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 225101738 JUBKLPFFHRVGHJ-YYJQADBTSA-N 299.414 3.649 0 50 CHAA O=C(NCc1ccnc2ccccc12)N1CCCCCCC1 426392666 CRBSRTZSWFMTLB-UHFFFAOYSA-N 297.402 3.711 0 50 CHAA CCn1nc(C)c(-c2cc(F)c(F)c(F)c2)c1C 426566901 NZXIHBZMDGHXBU-UHFFFAOYSA-N 254.255 3.604 0 50 CHAA COc1cc(F)ccc1C(=O)c1coc2ccc(O)cc12 334160888 OELNNLCVOSPGRU-UHFFFAOYSA-N 286.258 3.517 0 50 CHAA CC(C)(N)COC(c1ccc(F)cc1)c1ccc(F)cc1 252510419 ZJWXCRGDIJOTFN-UHFFFAOYSA-N 291.341 3.808 0 50 CHAA Cc1sc([C@H]2CCCN2)nc1-c1cc(F)ccc1F 170091431 PALMWRXWPLTSNV-GFCCVEGCSA-N 280.343 3.821 0 50 CHAA Fc1cc(C2CC2)ccc1CN[C@@H]1CCCn2nccc21 658018493 REESIRYZOVXVRP-MRXNPFEDSA-N 285.366 3.524 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1 445259 GFNYQIDGPCSBDD-IZZDOVSWSA-N 255.292 3.786 0 50 CHAA CC[C@@H](NC(=O)c1cc(C)on1)c1ccc(C(C)C)cc1 13329206 JZORXWHWHKUHCK-OAHLLOKOSA-N 286.375 3.988 0 50 CHAA CC(C)(C)C(=O)CCc1cccc(Br)c1 36683715 PWOJPHSQPDWIPE-UHFFFAOYSA-N 269.182 3.997 0 50 CHAA in-vitro CC[C@H](C(=O)Nc1ccc(C(=O)OC)cc1)c1ccccc1 30785 RZKRDFDQSKOWQV-INIZCTEOSA-N 297.354 3.606 0 50 CHAA Cc1ccc(-n2cnc3ncnc(-c4ccccc4)c32)cc1 448321 FJRUPQZEHAMSRY-UHFFFAOYSA-N 286.338 3.791 0 50 CHAA O=C(O)[C@@H]1CC=CC[C@H]1c1cccc2ccccc12 758970 WLIGHINCHMOBJZ-JKSUJKDBSA-N 252.313 3.974 0 50 CHAA CN(C)Cc1c(-c2ccccc2)[nH]c2ccccc12 1652112 CECAAFFTTFQGHF-UHFFFAOYSA-N 250.345 3.897 0 50 CHAA CC(=O)[C@@](C)(Cl)Cc1cccc(C(F)(F)F)c1 2147419 XGZAFWAXVGXZIS-NSHDSACASA-N 264.674 3.834 0 50 CHAA C(=C/COCc1ccccc1)\COCc1ccccc1 4800767 SHOJWWNYFPQUHH-BQYQJAHWSA-N 268.356 3.976 0 50 CHAA Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)s1 8918997 BUYSJYBRRBCSSO-UHFFFAOYSA-N 278.402 3.644 0 50 CHAA CC(C)CC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1 9259215 ZQDPBRXUJQZWMY-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA CC(C)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 101151904 OJCCLXSLFFUQLD-XJNFMUPTSA-N 295.382 3.512 0 50 CHAA CN(Cc1c(F)cccc1Cl)C[C@H](O)c1ccccc1 23280514 YGFIQRHMICPRPY-INIZCTEOSA-N 293.769 3.645 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ccc(NC(C)=O)nc2)cc1 65504330 XGNAOUBNBRGZTJ-LBPRGKRZSA-N 284.359 3.805 0 50 CHAA Cc1cnn(-c2ccc(-c3ccc(O)cc3)cc2)c1 65393464 HHDIXRWTYLMXTM-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA Nc1ccccc1SC[C@H]1CCCN2CCCC[C@@H]12 216609773 MPRLHELMLFULGS-HIFRSBDPSA-N 276.449 3.625 0 50 CHAA Cc1sc(N)nc1-c1ccccc1C(F)(F)F 189757115 XOZFXQRQGIAFDI-UHFFFAOYSA-N 258.268 3.720 0 50 CHAA CCc1nc(N2CCCCC2)c2cc(C)sc2n1 41090670 PJBYEUSMJKRBLI-UHFFFAOYSA-N 261.394 3.552 0 50 CHAA Cc1nc(C)c(-c2ccc([C@H](C)N3CCCC3)cc2)[nH]1 426667746 ZNEHTJYRYKWOPZ-ZDUSSCGKSA-N 269.392 3.850 0 50 CHAA COC(=O)c1ccc(-c2ccccc2C(C)=O)cc1Cl 97757040 DVTRCVYWMGHSOY-UHFFFAOYSA-N 288.730 3.996 0 50 CHAA C[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CCC2=O)CC(=O)CC4 257357992 REHQUZZHQLORLC-NUJGCVRESA-N 270.372 3.762 0 50 CHAA CC(=O)N1N=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 170615171 JAKKIHZDBWEEKS-AWEZNQCLSA-N 288.734 3.631 0 50 CHAA CCC(=O)c1ccc(N2CCc3ccccc3C2)c(F)c1 617254 BUBWNNBTGLKWDG-UHFFFAOYSA-N 283.346 3.981 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(Br)cc1 403447 VLGPDTPSKUUHKR-UHFFFAOYSA-N 272.142 3.796 0 50 CHAA in-vitro COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1C 364889 DDWZZQQDYICXIV-CQSZACIVSA-N 299.370 3.718 0 50 CHAA O=C(COc1cccc(Cl)c1)Nc1ccc(F)cc1F 458642 BWAJCLLTLJAMPU-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA CC(C)(C)OC(=O)N1CCNc2cc(Cl)ccc2C1 12648512 BRVJAQILUHAISO-UHFFFAOYSA-N 282.771 3.503 0 50 CHAA CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1 13126481 KCMRQRBEYMBAAY-UHFFFAOYSA-N 268.316 3.906 0 50 CHAA aggregator O=C1Nc2ccccc2[C@@H]1Cc1cc2ccccc2o1 15017258 NDFHAPRUOZRSSR-AWEZNQCLSA-N 263.296 3.711 0 50 CHAA Cc1ccc(CS(=O)(=O)Nc2c(C)cccc2C)cc1 16577723 CRGDGMYFDAQJSG-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc3ccccc23)C1 2739926 JGEUKUBSEKMOPV-ZIAGYGMSSA-N 267.372 3.958 0 50 CHAA O=S(=O)(Oc1cccc2ccccc12)c1ccccc1 1599369 CRRWMSRYYSLEBJ-UHFFFAOYSA-N 284.336 3.608 0 50 CHAA CC(C)[C@H]1NC(=O)OC1(c1ccccc1)c1ccccc1 404151 PHTOJBANGYSTOH-MRXNPFEDSA-N 281.355 3.695 0 50 CHAA in-vitro Cc1ccnc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 1319280800 ZUKVZLZXBTURPQ-AWEZNQCLSA-N 292.386 3.650 0 50 CHAA FC(F)(F)c1ccccc1CC[C@H]1CCCNC1 71750887 BMFTZLDIFBTFMM-LLVKDONJSA-N 257.299 3.638 0 50 CHAA O=C1C[C@H](c2ccco2)c2ccc3ccccc3c2N1 2485919 FDYILVGULSDTRL-AWEZNQCLSA-N 263.296 3.907 0 50 CHAA CC[C@H](C(=O)Nc1ccccc1C(=O)OC)c1ccccc1 30794 QUDAXQDFIPQNRV-AWEZNQCLSA-N 297.354 3.606 0 50 CHAA O=C(Nc1ccncc1)c1ccc(Cl)c(Cl)c1 362772 KVEMRXCPHLKNEB-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA OCc1cccc(OCc2ccc(Br)cc2)c1 473948 MMOZMIINRXBPCC-UHFFFAOYSA-N 293.160 3.520 0 50 CHAA COc1ccc(CCNCc2ccc(C)cc2C)cc1OC 2380263 LZLZCIQFEUCNHX-UHFFFAOYSA-N 299.414 3.653 0 50 CHAA biogenic CCOc1ccccc1NC(=O)c1cc(C)oc1C 3346526 HUGVUIKZOOWGJS-UHFFFAOYSA-N 259.305 3.547 0 50 CHAA O=C(COc1ccccc1)Nc1cccc(C(F)(F)F)c1 3958649 GFGQFWHDTJJGFN-UHFFFAOYSA-N 295.260 3.723 0 50 CHAA COCCNCCCCOc1cc(C)ccc1C(C)(C)C 3003303 RZAXCVYFCWXQCX-UHFFFAOYSA-N 293.451 3.688 0 50 CHAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1ccccc1)C2 100807302 NTWLHHBGBISWLH-ZQIUZPCESA-N 257.377 3.631 0 50 CHAA CC/C=C\CC[C@H]1CC(=O)Nc2cc3c(cc21)OCO3 65383159 HHYIRTARCYQSDG-BYCRGOAPSA-N 273.332 3.588 0 50 CHAA Nc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 140737 GHMQDKBUBCXCIU-UHFFFAOYSA-N 280.249 3.540 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2ccccc2)on1 815032 ZLVKFBHADIKPPB-STQMWFEESA-N 284.359 3.745 0 50 CHAA FC(F)c1cc(-c2ccc(Cl)cc2)nc2ccnn12 2766660 NINOWSUSZMBUSZ-UHFFFAOYSA-N 279.677 3.987 0 50 CHAA CC[C@H](NC(=O)N1CCC2(CCC2)CC1)c1nccs1 376743051 KIOSXYAIWNNLKU-LBPRGKRZSA-N 293.436 3.570 0 50 CHAA Cc1noc(C)c1-c1noc([C@H]2CCCc3ccccc32)n1 333664023 HPGYBTDKPGHSFY-AWEZNQCLSA-N 295.342 3.810 0 50 CHAA C[C@H](c1ccc(-c2cnc3scnc3c2)cc1)N(C)C 426634354 WAOYEWZOFFJZJH-LLVKDONJSA-N 283.400 3.981 0 50 CHAA O=C(NCc1cccc(Cl)c1)Nc1ccccc1 397521 QEYJICQWLSFSMO-UHFFFAOYSA-N 260.724 3.662 0 50 CHAA COc1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 226903 JUEXEMAUTCYMMV-KPKJPENVSA-N 267.328 3.656 0 50 CHAA biogenic O=C1Nc2ccccc2/C1=C/Nc1ccc2c(c1)CCC2 432397 DNYPJKOZKVTTSI-WJDWOHSUSA-N 276.339 3.580 0 50 CHAA CC[C@H]1CCCCN1C(=O)/C=C/c1ccc(F)cc1 461411 BPBSBPQYQFJLGI-SHQCLWGWSA-N 261.340 3.630 0 50 CHAA CCCCN=c1c2c([nH]c3ccccc13)CC(C)(C)C[C@H]2O 5833833 LFWFLIANIUXLHX-MRXNPFEDSA-N 298.430 3.875 0 50 CHAA CO[C@@H]([C@@H]1CCCCC1=O)C1([Si](C)(C)C)CC1 169829547 GMDYHIXLGVANRC-YPMHNXCESA-N 254.446 3.633 0 50 CHAA S=C(NCc1ccco1)Nc1cccc2ccccc12 5594318 SMEKEGGVCJRXLM-UHFFFAOYSA-N 282.368 3.919 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1F 6742078 YRCQOIDATACFMX-CMPLNLGQSA-N 250.317 3.526 0 50 CHAA Fc1ccc2oc(N[C@H]3CCOC4(CCCC4)C3)nc2c1 133451515 KYOBULOQUZVFSP-LBPRGKRZSA-N 290.338 3.871 0 50 CHAA Cc1ccc(NC(=O)Cc2c[nH]c3cc(F)ccc23)cc1O 159102681 SJZOLDCOZZDFCX-UHFFFAOYSA-N 298.317 3.502 0 50 CHAA CC[C@H](NC(=O)c1[nH]c2c(c1C)CCCC2)[C@@H]1CC1(C)C 1875357248 YJMYULJXIJHWON-KBPBESRZSA-N 288.435 3.756 0 50 CHAA CCC1(C)CN(C(=O)c2ccc(Br)cc2C)C1 253428259 IZIHRJNWODRDTF-UHFFFAOYSA-N 296.208 3.630 0 50 CHAA COc1ccc(NC(=O)c2cc3ccccc3o2)cc1OC 128393 TWFIJOFWVNYTBL-UHFFFAOYSA-N 297.310 3.702 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2o1 141653 AXECOEHWSUYONG-AAEUAGOBSA-N 257.333 3.741 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 143013 JSODWGRUZQBMNK-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA CC(C)NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1 282341 IKOKMPCGAKAIOF-KRWDZBQOSA-N 279.383 3.517 0 50 CHAA COc1ccc(CNCc2ccc(Cl)cc2)cc1OC 355343 UAYHEOFEFXRWCU-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA C[C@@H](C(=O)O)c1ccc(OCc2ccccc2)c(F)c1 395762 UEXOQSABTFUOOR-LLVKDONJSA-N 274.291 3.593 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1C 619231 HZIUFCSZDOXXEO-UHFFFAOYSA-N 278.355 3.648 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)c1ccncc1 2624084 OWUJWGNPDHLLIP-UHFFFAOYSA-N 284.359 3.640 0 50 CHAA CNc1ccc(-c2nc3ccc(O)cc3s2)cc1 3816332 ZQAQXZBSGZUUNL-UHFFFAOYSA-N 256.330 3.711 0 50 CHAA in-vivo Cc1ccc(Nc2nc(C)c3c(n2)C[C@@H](C)CC3=O)c(C)c1 9088581 BHWZWQFQVIZWMF-LLVKDONJSA-N 295.386 3.910 0 50 CHAA CC(C)(C)c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101672363 MQCKIWHLRVCIAY-DUVNUKRYSA-N 271.404 3.903 0 50 CHAA CCCCC(=O)NC[C@H](c1ccccc1)N1CCCCC1 28291880 ZIEQJYRJCBGBSX-QGZVFWFLSA-N 288.435 3.520 0 50 CHAA CCSC[C@H](C)NC1CCN(c2cccc(C)c2)CC1 67790735 OBGGIZBBQZWYFX-HNNXBMFYSA-N 292.492 3.695 0 50 CHAA COc1cc(-c2nc3ccccc3[nH]2)cc(Cl)c1O 67886029 PCLIRCXPABBKIU-UHFFFAOYSA-N 274.707 3.598 0 50 CHAA O=C(O)c1ccccc1SCCC(F)=C(F)F 5764100 DMTBGFTWVSWNAF-UHFFFAOYSA-N 262.252 3.945 0 50 CHAA C[C@@H]1CN(C(=O)c2ccoc2)CC[C@H]1c1ccccc1 336400509 PPDLPNKKKZHMLO-CZUORRHYSA-N 269.344 3.545 0 50 CHAA O=C(c1ccoc1)N1CCCC[C@@H]1CCc1cccs1 77535092 OETLGBLVOOZHSY-CQSZACIVSA-N 289.400 3.969 0 50 CHAA CC(C)[C@H]1COC(c2ccccc2C(F)(F)F)=N1 71780989 APIQTEZSTRRTIZ-LLVKDONJSA-N 257.255 3.507 0 50 CHAA CC1(CN[C@@H]2CCOC3(CCOCC3)C2)CCCCCC1 334474316 MMZSHAPVRSKDSI-MRXNPFEDSA-N 295.467 3.665 0 50 CHAA CCCOc1ccc(NC(=O)c2ccc[nH]2)cc1Cl 130834472 GSMQBJGTRRHTIU-UHFFFAOYSA-N 278.739 3.709 0 50 CHAA O=C(NCC1=CCCCC1)N1CC=C(c2ccccc2)C1 458913736 KOXAQDWMZGDGBT-UHFFFAOYSA-N 282.387 3.596 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1F 97604131 LHFJMWAZEBNWPS-SNVBAGLBSA-N 289.272 3.507 0 50 CHAA COc1ccc(Cl)cc1-c1ccc(C(=O)N(C)C)s1 96139454 PDRLMPJQTUXNKK-UHFFFAOYSA-N 295.791 3.779 0 50 CHAA COC[C@H](C)S[C@@H](C)c1nc2ccccc2o1 170592866 CUWLIAJJXLZKCR-UWVGGRQHSA-N 251.351 3.657 0 50 CHAA CC(=O)c1cccc(NC(=O)Oc2ccccc2F)c1 3086137 USSPYXFNFBNYLE-UHFFFAOYSA-N 273.263 3.639 0 50 CHAA O=C(Nc1ccccc1F)c1nc2ccccc2s1 33728636 ODPNTOROVRBRQN-UHFFFAOYSA-N 272.304 3.688 0 50 CHAA Cc1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1 3153551 GAZVKFHPSGGYTA-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CN(Cc1ccoc1)Cc1cc(C2CCCCC2)no1 1772803899 POJDNEKTFVCCOO-UHFFFAOYSA-N 274.364 3.947 0 50 CHAA CCCc1nc(-c2ccccc2O)n(-c2ccccc2)n1 13130658 KHKRMENPIRALFW-UHFFFAOYSA-N 279.343 3.592 0 50 CHAA CCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 6728922 YDSSZAGVBFOAJP-CYBMUJFWSA-N 296.370 3.526 0 50 CHAA OC1=NC(=S)S/C1=C/c1cccc(Cl)c1 2536846 RUBMOEKDIMPMHT-VMPITWQZSA-N 255.751 3.669 0 50 CHAA COc1ccc(C(=O)c2ccc(Cl)cc2)cc1OC 304094 MLLIIHAKTPXMFF-UHFFFAOYSA-N 276.719 3.588 0 50 CHAA biogenic,in-vitro CCCCc1nc(-c2ccc(Br)cc2)no1 2030746 FIZMKFPRRLZZCI-UHFFFAOYSA-N 281.153 3.842 0 50 CHAA in-vitro CCN(CC)C(=O)c1ccc(-c2nc(C)c(C)c(C)n2)cc1 2100539667 SSOGXHIUYVUEKX-UHFFFAOYSA-N 297.402 3.551 0 50 CHAA O=C(NC(=S)Nc1cccc2ccccc12)c1ccco1 170777 SRSFEWIHQTZZBK-UHFFFAOYSA-N 296.351 3.560 0 50 CHAA CC(C)(C)NC[C@H](O)Cn1c2ccccc2c2ccccc21 210439 JNCYAVIHRADDCI-AWEZNQCLSA-N 296.414 3.544 0 50 CHAA COc1ccc(NCc2ccc3c(c2)OCO3)cc1Cl 211253 SFZWMWRNAXUVMW-UHFFFAOYSA-N 291.734 3.689 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(C)cc2C)cc1 444822 XQSIHIZTANEFNN-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 474619 WOQALLDWGMKWRR-UHFFFAOYSA-N 290.706 3.713 0 50 CHAA aggregator COc1ccc(CNCc2cccc(Cl)c2)cc1OC 2577113 FCTFPEAPJBUBCW-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA COC(=O)C[C@H](c1ccccc1)c1cn(C)c2ccccc12 2548256 NFIUVSIKIXOXQK-MRXNPFEDSA-N 293.366 3.873 0 50 CHAA COc1ccccc1C(=O)N[C@@H](C)c1ccc(C)c(C)c1 6699870 BIMORIMHBKANLA-AWEZNQCLSA-N 283.371 3.803 0 50 CHAA COc1cccc(CNC2CC2)c1OCc1ccccc1 6703688 HUMQVLDJTIHGEP-UHFFFAOYSA-N 283.371 3.526 0 50 CHAA C[C@H](c1ccccc1)N(C)c1nnc(-c2ccccc2)n1C 225687739 IVQNHUPUJQLHQP-CQSZACIVSA-N 292.386 3.680 0 50 CHAA CCO[C@]12c3ccccc3O[C@H](C)[C@@H]1C2(Cl)Cl 100326276 WOEPOBZPXSLMBU-JFUSQASVSA-N 273.159 3.503 0 50 CHAA C[C@H](NC(=O)c1ccc(Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2 101706972 NBDWCOHJPGBZBD-TZQJONAQSA-N 277.795 3.895 0 50 CHAA CCC[C@@H](C)NCc1cnc(-c2cccc(C)c2)nc1 55358257 FRYUICRXKXBPIP-CQSZACIVSA-N 269.392 3.730 0 50 CHAA c1ccc2c(CCCc3nc(C4CC4)no3)c[nH]c2c1 20997052 PVMNXLLCJIBCDE-UHFFFAOYSA-N 267.332 3.604 0 50 CHAA COc1cc(/C=C/c2ccccc2)ccc1NC(C)=O 67956218 DQUOMAOOGYRGHC-CMDGGOBGSA-N 267.328 3.824 0 50 CHAA CC[C@@](O)(c1ccccc1)[C@@](O)(CC)c1ccccc1 402277 WHCRBGPYJAJNCO-QZTJIDSGSA-N 270.372 3.582 0 50 CHAA biogenic O=S(=O)(c1ccccc1)n1cc(Cl)c2ccccc21 32301930 UPPRTLFSJHQURM-UHFFFAOYSA-N 291.759 3.532 0 50 CHAA CCN(CC)C(=O)c1cc(Br)ccc1Cl 37974812 HONRUKJXQREPJB-UHFFFAOYSA-N 290.588 3.585 0 50 CHAA Clc1ccc(-c2cnn3c4c(cnc23)CCC4)cc1 71754989 ALRWKFPZVZFYSO-UHFFFAOYSA-N 269.735 3.538 0 50 CHAA COc1cccc(Nc2ccnc3ccccc23)c1 41055557 NVTVDUXZHHRTKI-UHFFFAOYSA-N 250.301 3.987 0 50 CHAA C[C@H](SCCC(=O)OC(C)(C)C)c1cccnc1 239637140 BJBUCCIPBWLLAI-NSHDSACASA-N 267.394 3.608 0 50 CHAA CNC(=O)c1ccc(-c2ccc(F)cc2Cl)cc1 96132090 VUMCDRTUOAPNSN-UHFFFAOYSA-N 263.699 3.506 0 50 CHAA C[C@@H](CNC(=O)c1ccc(C(F)F)nc1)C1CCCCC1 620366306 DUYMUPKVJMASMV-NSHDSACASA-N 296.361 3.965 0 50 CHAA C[C@H](N[C@@H]1C[C@H]2CCCc3cccc1c32)c1cnccn1 685939709 DWSHQHCTHHVTQY-JGGQBBKZSA-N 279.387 3.692 0 50 CHAA CCC[C@H](NC(=O)c1csc(C)n1)c1cccs1 952975262 DEHZGTJQNSCAMM-JTQLQIEISA-N 280.418 3.784 0 50 CHAA COc1ccc(OC)c(-c2ccc([C@@H](C)NC(C)=O)cc2)c1 952968969 HIXBZHSEFNTKTR-GFCCVEGCSA-N 299.370 3.568 0 50 CHAA CC(C)c1ccc([C@H]2CCCCN2CCC(=O)O)cc1 581741644 LAWSNDAIDUNECG-MRXNPFEDSA-N 275.392 3.812 0 50 CHAA Cc1nnc([C@@H](C)N[C@H](C)/C=C/c2cccs2)s1 1615996652 YVIAKKWBFHRMQD-UHHSMLKOSA-N 279.434 3.661 0 50 CHAA COc1ccc(C)cc1NC(=O)/C=C/c1ccccc1 210093 BDRJAEBSLQKKKV-PKNBQFBNSA-N 267.328 3.656 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccoc1C 376433 UJMXSDAFCKRHNF-UHFFFAOYSA-N 265.696 3.502 0 50 CHAA CC[C@@]12C[C@H]1CN(C(=O)c1cccc3cc(C)oc13)C2 1800410715 AGRWCXDOPAKVMM-GUYCJALGSA-N 269.344 3.613 0 50 CHAA CC(=Cc1ccc(OCC(F)F)cc1)c1cnccn1 1857532464 UJBDSNLHDHNNJS-UHFFFAOYSA-N 276.286 3.681 0 50 CHAA CC[C@H]1CCc2sc(C(=O)Nc3ccon3)cc2C1 13745850 CNZXHHMRICAHKW-VIFPVBQESA-N 276.361 3.503 0 50 CHAA CC[C@@H]1CCc2nc3sc(C(C)=O)c(N)c3cc2C1 16527387 FLKYKFJOLJUNRG-SECBINFHSA-N 274.389 3.596 0 50 CHAA Ic1ccc(Cc2ccccc2)cc1 2562422 FCUNNMLRHRWXAM-UHFFFAOYSA-N 294.135 3.882 0 50 CHAA in-vitro O=C(OCc1nc2ccccc2s1)c1cccs1 1051094 RSQVWMYGKZSWDB-UHFFFAOYSA-N 275.354 3.715 0 50 CHAA O=C(/C=C/c1ccccc1)OCCCc1ccccc1 1851016 LYRAHIUDQRJGGZ-BUHFOSPRSA-N 266.340 3.876 0 50 CHAA endogenous,in-man Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)o1 64784 GRJBJZDHYLETNS-UHFFFAOYSA-N 253.257 3.501 0 50 CHAA COc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1OC 114151 SWUNKGWGDUZBSD-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA CC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 392867 WMWBLCFXKIUSDK-UHFFFAOYSA-N 252.745 3.604 0 50 CHAA CO[C@H](C)c1ccc(-c2nc(C)c(C)c(C)n2)cc1 2356169357 ZADIUQNOSDTRLM-CYBMUJFWSA-N 256.349 3.776 0 50 CHAA CC1(C)C(c2cccs2)=N[C@H](c2ccccc2)N1O 4339132 BYBIZRSWXIIGTB-AWEZNQCLSA-N 272.373 3.719 0 50 CHAA CCCCN(C)Cc1c(C)nc2c(C)cccc2c1O 8700874 CBMTVUUEZSXROF-UHFFFAOYSA-N 272.392 3.789 0 50 CHAA biogenic Cc1[nH]ncc1C(=O)OC(c1ccccc1)c1ccccc1 225527966 QZANKHFLLOGCMK-UHFFFAOYSA-N 292.338 3.665 0 50 CHAA CCc1ccc(CN(Cc2ccccc2OC)C2CC2)nc1 55568751 RINBICVBQHDBGS-UHFFFAOYSA-N 296.414 3.817 0 50 CHAA CC(=O)N1CCC[C@@H](CCc2cccc(C(F)(F)F)c2)C1 65525505 PGEMCLMOYRIKQS-AWEZNQCLSA-N 299.336 3.897 0 50 CHAA C/C(=C\c1ccccc1)CN1CC(N2CCCC[C@H]2C)C1 65385202 OMPZPSCQSYZBIV-NWNNTGRJSA-N 284.447 3.649 0 50 CHAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nccc3N2)c1 2526603 FFUKJYONKSCUIL-NEPJUHHUSA-N 297.280 3.552 0 50 CHAA CC(C)[C@@H](NC[C@H]1CC=CCC1)c1nc(C2CC2)no1 122949797 JSERQIRYJMGKNG-GXTWGEPZSA-N 275.396 3.590 0 50 CHAA Cc1cccc2[nH]c([C@@H]3CCCN(c4ccncc4)C3)nc12 77471555 JLUHSTOHZCRICI-CQSZACIVSA-N 292.386 3.650 0 50 CHAA CC(=O)c1c(-c2ccc(Br)cc2)noc1C 139534378 VMXOIFUGLPLFJD-UHFFFAOYSA-N 280.121 3.615 0 50 CHAA COCC[C@H]1CCCN(Cc2ccc(C)cc2C)C1 97784936 BPPWQYLDJWBAJP-MRXNPFEDSA-N 261.409 3.552 0 50 CHAA CCOc1c(Br)cc(F)cc1Br 95147676 ZAIWTYHDTBNIKN-UHFFFAOYSA-N 297.949 3.749 0 50 CHAA Cc1cc(-c2cccc(Cl)c2)nc([C@H]2CCCNC2)n1 242437541 CFEJWGAZUVQLRH-ZDUSSCGKSA-N 287.794 3.572 0 50 CHAA CCC[C@H]1C=CCN1Cc1ccc2c(ccn2C)c1 822804597 JGLQCWCHXHMCPA-INIZCTEOSA-N 254.377 3.719 0 50 CHAA COC(=O)c1cc(Cl)c(Cl)c(Br)c1 36532941 ANUDICAWMRTDOZ-UHFFFAOYSA-N 283.936 3.543 0 50 CHAA in-vitro O=C(C[C@@H](c1ccccc1)c1ccccc1F)N1CCCO1 12298154 NUGCRZGDCJZPIS-INIZCTEOSA-N 299.345 3.512 0 50 CHAA O=C(NCc1cccc(Br)c1)C1CCCCC1 13327412 KEAHNBIESHCPTQ-UHFFFAOYSA-N 296.208 3.646 0 50 CHAA C[C@@H]1CN(C/C=C/c2ccccc2)Cc2ccccc2O1 14994244 QFVLWNNPSFVYHU-OJXHRBAXSA-N 279.383 3.983 0 50 CHAA Cc1nc(NC(=O)c2ccc(OC(C)C)cc2)sc1C 6744077 NDTZQTNYWXECEK-UHFFFAOYSA-N 290.388 3.799 0 50 CHAA CCN(CC)CCOc1ccc(C(=O)c2ccccc2)cc1 1690792 GSTOOYJSPRJGDO-UHFFFAOYSA-N 297.398 3.638 0 50 CHAA in-vitro COc1ccc(Oc2ccc(Cl)cc2CC(=O)O)cc1 328578959 BUIGCIYKSDYLCT-UHFFFAOYSA-N 292.718 3.768 0 50 CHAA in-vitro O=C(Nc1ccc(C2CC2)cn1)N1CC[C@H](c2ccco2)C1 864254594 SVMOGBYWAFWRGO-AWEZNQCLSA-N 297.358 3.573 0 50 CHAA C[C@@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 12584572 VUPHNSBBVBRLKE-LLVKDONJSA-N 291.782 3.764 0 50 CHAA COCCCC(=O)N(C)[C@@H](c1ccccc1Cl)C(C)C 113075743 UXVJUWWUPOKKIN-MRXNPFEDSA-N 297.826 3.922 0 50 CHAA Cc1ccc(C(=O)N2CCCc3ccccc32)cc1 123306 VZHRCTGZYLKICF-UHFFFAOYSA-N 251.329 3.588 0 50 CHAA CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1 132491 AQXAIQHRLUPYLV-UHFFFAOYSA-N 298.386 3.753 0 50 CHAA aggregator CO[C@@H](C(=O)NC1CCCCCCC1)c1ccccc1 310313 IMVFDJZXHBDORJ-MRXNPFEDSA-N 275.392 3.603 0 50 CHAA COc1ccc(NC(=O)Nc2cc(C)ccc2C)cc1 399182 YESAAADKZKHFSP-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA Cc1c(C(=O)NCc2ccccc2)oc2ccc(F)cc12 1057178 UBBNPSJHUARTQA-UHFFFAOYSA-N 283.302 3.810 0 50 CHAA COc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2N)cc1 2532559 QTQACLHBWHXSHS-UHFFFAOYSA-N 299.761 3.784 0 50 CHAA COC(=O)c1sc2cccc(Cl)c2c1Cl 2821682 SKWQDBQCLUXTKF-UHFFFAOYSA-N 261.129 3.995 0 50 CHAA Fc1ccc(CSc2nnc(-c3ccccn3)o2)cc1 4488126 ZZTDOUFMOFPWGX-UHFFFAOYSA-N 287.319 3.563 0 50 CHAA CC1(C)C[C@@H](OC=O)[C@]23CCC[C@@](C)(CC[C@H]12)C3 104938029 WXBDWVKJVASAHR-VDERGJSUSA-N 250.382 3.935 0 50 CHAA O=Cc1ccc(OC(=O)c2ccccc2F)c(Cl)c1 313655 NJKJKARSIPDBPH-UHFFFAOYSA-N 278.666 3.511 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)c1ccc(Cl)cc1 35183898 WLYPTKUXIZZVOF-NSHDSACASA-N 260.720 3.990 0 50 CHAA CCOc1ccc(C(F)(F)F)cc1Br 39325829 QMHCHJWJKGDLLF-UHFFFAOYSA-N 269.060 3.867 0 50 CHAA O=C(O)c1ccc2scc(-c3cccnc3)c2c1 148262369 UEIFVERTLTWACB-UHFFFAOYSA-N 255.298 3.662 0 50 CHAA CC(=O)c1ccc([C@@H]2c3ccccc3CNC2(C)C)cc1O 39347034 RBMULGNRLGMXEU-GOSISDBHSA-N 295.382 3.609 0 50 CHAA Cc1cccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)n1 71761247 ATDYOWPWZYUHOJ-QGZVFWFLSA-N 296.414 3.837 0 50 CHAA COCCN(C)C[C@@H]1CC1(c1ccccc1)c1ccccc1 223293887 GYGHYNOHVSRLMP-IBGZPJMESA-N 295.426 3.571 0 50 CHAA Cc1c(-c2ccccc2)[n+](=O)c(-c2cccs2)c(C)n1O 136711517 CSVVCBJDEVHVAD-UHFFFAOYSA-N 299.375 3.652 0 50 CHAA Fc1cc2c(Cl)nc(Cl)nc2cc1Br 144837502 WJIAEAFMXQJOIU-UHFFFAOYSA-N 295.926 3.838 0 50 CHAA Brc1cscc1-c1noc(C2CCC2)n1 725273697 VVXQJDBGSLHAPY-UHFFFAOYSA-N 285.166 3.828 0 50 CHAA NCCc1ccccc1-c1cccc(C(F)(F)F)c1 67490739 VMBDVZAKSBKGHP-UHFFFAOYSA-N 265.278 3.874 0 50 CHAA in-vitro O=C(COCc1ccccc1)Nc1ccc(C2CC2)cc1 678485523 GCVQXWMOZWBRNS-UHFFFAOYSA-N 281.355 3.719 0 50 CHAA C=CC(=O)N(Cc1ccccc1-c1ccccn1)C(C)C 585124490 FRJPJFSEHCHCIU-UHFFFAOYSA-N 280.371 3.672 0 50 CHAA C[C@H](c1ccncc1)N(C)CCCc1ccc2c(c1)CCO2 190210349 VEKRTRWXDMMDKW-OAHLLOKOSA-N 296.414 3.642 0 50 CHAA COc1cccc(CNc2ccc(Cl)cc2)c1OC 410033 HUGMEOFRWGRYBI-UHFFFAOYSA-N 277.751 3.969 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1ccc(OC(F)F)cc1 1506404331 TVCYYBJREYWEII-CYBMUJFWSA-N 295.329 3.859 0 50 CHAA Oc1ccc(OC(F)(F)F)cc1-c1cccc2ccnn12 1772804317 MBDHJBXZEOTSMP-UHFFFAOYSA-N 294.232 3.606 0 50 CHAA C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C 12381114 YVAGRWOAXDHWQI-VIFPVBQESA-N 273.298 3.870 0 50 CHAA Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)C(C)(C)C)n1 19081399 BJBXSYRQVKVKMT-LBPRGKRZSA-N 297.830 3.563 0 50 CHAA CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 2960342 GHMQUAUOXDPEIX-UHFFFAOYSA-N 292.718 3.979 0 50 CHAA Fc1c(Br)ccc(C(F)(F)F)c1F 2560160 MCORQPVVYSDQAE-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA CC(C)(O)c1ccc2c(c1)CC[C@@H]1[C@@](C)(O)CCC[C@@]21C 257498641 NYEXXEJYGVAGEE-WDSOQIARSA-N 288.431 3.669 0 50 CHAA biogenic O=C(NCc1ccccc1Cl)Nc1ccccc1 395866 BPGUJBLKUDKLRU-UHFFFAOYSA-N 260.724 3.662 0 50 CHAA CC(=O)c1c(C)nc(C)c(C(C)=O)c1-c1ccccc1 1206101 JPSJOMGYWGPSKD-UHFFFAOYSA-N 267.328 3.771 0 50 CHAA Cc1cc(C)c2c(N)c(C(=O)C(C)(C)C)sc2n1 1439230 KJYUVZVDKHKRNU-UHFFFAOYSA-N 262.378 3.724 0 50 CHAA COc1ccc(NC(=O)c2cccc(C)c2)cc1Cl 4956946 BMSSBYAWBRYZDK-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA S=c1nc[nH]c2c1[nH]c1ccc(Br)cc12 6557484 QIAUAJWMHFTHEI-UHFFFAOYSA-N 280.150 3.536 0 50 CHAA O=C(Nc1ccccc1)c1ccc(CN2CCCCC2)cc1 10367487 VUPDBXGRBZQPMN-UHFFFAOYSA-N 294.398 3.925 0 50 CHAA CCc1ccc(CCN[C@@H](C)c2ccnc(OC)c2)cc1 225408601 ZXKRIWGCVBTTFE-AWEZNQCLSA-N 284.403 3.546 0 50 CHAA CC1=CCCN(C(=O)c2csc(-c3ccc(C)cc3)n2)C1 225499016 WCKRLLDIQHCSII-UHFFFAOYSA-N 298.411 3.911 0 50 CHAA Cc1cc(N2CCC[C@H](CC(F)(F)F)C2)ccn1 420618511 DJGXDMVVYSJMAZ-LLVKDONJSA-N 258.287 3.559 0 50 CHAA CC(C)(C)N(Cc1ccccn1)C(=O)/C=C/c1ccccc1 67755397 NRGHSEZFFFPRSF-OUKQBFOZSA-N 294.398 3.922 0 50 CHAA Cc1cc(NC[C@H]2CCCO2)nc2cc(Cl)ccc12 23634328 LSPVRXNPKQWTFZ-GFCCVEGCSA-N 276.767 3.788 0 50 CHAA O=CN1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 267596 ASSLHYVMEAHWEM-MRXNPFEDSA-N 284.746 3.648 0 50 CHAA O=C(Nc1ccc(O)cc1)C1(c2ccccc2)CCCC1 2512637 NDTMHELOORPJRY-UHFFFAOYSA-N 281.355 3.843 0 50 CHAA CCC1(C(=O)NCCc2c[nH]c3c(C)cccc23)CCC1 176169195 JMCJSVOTYBJCKQ-UHFFFAOYSA-N 284.403 3.715 0 50 CHAA CC1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1 263618158 RNMTUMNNBXWYFM-UHFFFAOYSA-N 292.386 3.633 0 50 CHAA CC(C)c1ccc(N(C)C(=O)[C@@H]2Cc3ccccc3O2)cc1 763744777 VJYPWCIOIQBYSB-SFHVURJKSA-N 295.382 3.777 0 50 CHAA CSCCCN(C)Cc1cc(-c2ccccc2)on1 214966735 SQYFUMOGSPCBOZ-UHFFFAOYSA-N 276.405 3.527 0 50 CHAA CCCN(CC1CC1)C(=S)Nc1cccc(OC)c1 1056795 BFKATJCYNOBDRN-UHFFFAOYSA-N 278.421 3.514 0 50 CHAA Cc1ccc(C(=O)CCC(=O)Nc2cccc(C)c2)cc1 382091 DJDWNPWYVXPYDR-UHFFFAOYSA-N 281.355 3.905 0 50 CHAA CNCc1cccc(OC)c1OCc1ccccc1Cl 5910041 HOABALJPEVYKLR-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA O=C(c1cccc(Cl)c1Cl)N1CCCCC1 13326123 UJGRQQZTZHREML-UHFFFAOYSA-N 258.148 3.620 0 50 CHAA CCNCC[C@H](COc1ccccc1)c1ccccc1 96027221 IIXYVQDVCJDUKK-QGZVFWFLSA-N 269.388 3.849 0 50 CHAA Cc1ccc(NC(=O)c2conc2C2CCCC2)c(C)n1 934502358 QFPZQURCGKQOGE-UHFFFAOYSA-N 285.347 3.596 0 50 CHAA Oc1ncccc1-c1noc([C@H]2C[C@@H]2C2CCCCC2)n1 874435245 OXARPYFNCJBBGD-OLZOCXBDSA-N 285.347 3.521 0 50 CHAA COc1cc(NCc2c(F)cccc2F)cc(OC)c1 19909377 IFMGPVBCGAZETB-UHFFFAOYSA-N 279.286 3.594 0 50 CHAA S=c1c(Cl)c(Cl)cnn1-c1ccccc1 48474 FDWMSMVMRBVUCI-UHFFFAOYSA-N 257.145 3.909 0 50 CHAA CCN(C(=O)c1ccccc1OC)c1cccc(C)c1 409935 FYICKJLKZRYUEZ-UHFFFAOYSA-N 269.344 3.670 0 50 CHAA Cc1ccc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)s1 101901393 RFNRIMXQDDDNGY-VOAKCMCISA-N 263.406 3.611 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1CNCc1csc(C2CC2)n1 328643356 YUVPRUVHHLFIIZ-OCCSQVGLSA-N 294.464 3.561 0 50 CHAA CSc1ccccc1CN(C)[C@@H](C)c1ccon1 215877890 IFLRVSFCMDVDEE-NSHDSACASA-N 262.378 3.590 0 50 CHAA CN(C)c1cccc(-c2nc(Br)cs2)c1 214466301 QGHIDAJTCCNEIL-UHFFFAOYSA-N 283.194 3.639 0 50 CHAA O=C(c1ccc[nH]1)N1CCCC[C@@H]1c1ccc(F)cc1 77470433 NDNUNQQANSCVSN-OAHLLOKOSA-N 272.323 3.521 0 50 CHAA C[C@H]1CCC2=C(C3(CC2)SCCS3)[C@@]1(C)CO 45071860 JPHRWWSAJLYWHU-GWCFXTLKSA-N 270.463 3.682 0 50 CHAA c1ccc(-c2noc(-c3cnc([C@H]4CCCO4)s3)n2)cc1 179260917 ZNEYLDORSLRDGZ-LLVKDONJSA-N 299.355 3.712 0 50 CHAA C[C@@]12CCC(=O)N1c1ccccc1-c1nc3ccccc3n12 685944046 YJYIQRAHZBFBAG-GOSISDBHSA-N 289.338 3.516 0 50 CHAA CSc1ncc(C(F)(F)F)cc1Br 65337500 PGEREEIUJMZQTJ-UHFFFAOYSA-N 272.089 3.585 0 50 CHAA in-vitro CC(C)[C@H]1CN(Cc2cnc3n2CCC3)c2ccccc21 668076608 QWZVAIKXSQYKJT-MRXNPFEDSA-N 281.403 3.589 0 50 CHAA Cc1cccc(-c2noc(Cc3cc(C4CC4)no3)n2)c1F 1615551166 OINRGLAGHGMOKZ-UHFFFAOYSA-N 299.305 3.640 0 50 CHAA Cc1ccc(Cn2c(=O)sc3ccccc32)c(C)c1 389908 HJQGGDRXHCSOGI-UHFFFAOYSA-N 269.369 3.728 0 50 CHAA CCc1cccc(NC(=O)Oc2ccc(NC(C)=O)cc2)c1 397659 BVFRDNCDNLBZCJ-UHFFFAOYSA-N 298.342 3.818 0 50 CHAA c1ccc(NNC2=Nc3cccc4cccc2c34)cc1 446074 PGRWLIIVHIMMMO-UHFFFAOYSA-N 259.312 3.848 0 50 CHAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)c2cc(C)on2)cc1 13329105 APRHFYORWSIPMP-DGCLKSJQSA-N 286.375 3.988 0 50 CHAA CC[C@H]1CN(Cc2ccccc2)Cc2cc(OC)ccc2O1 14963529 QYNGAKLFTHDZQR-KRWDZBQOSA-N 297.398 3.868 0 50 CHAA Clc1cccc(B2Nc3cccc4cccc(c34)N2)c1 169975141 YAONLTWUTSQYLJ-UHFFFAOYSA-N 278.551 3.726 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)N[C@H](C)c2ccccc2)c1 2879856 PUPACFAUEHMWGI-HUUCEWRRSA-N 283.371 3.640 0 50 CHAA CCOc1cccc(OCCOc2ccccc2C)c1 2984872 DYFKASVLYYSZLP-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA CC(=O)c1cccc(OCc2nnc(-c3ccccc3)o2)c1 4867334 VJPPJWOSQBCVEG-UHFFFAOYSA-N 294.310 3.518 0 50 CHAA O=C(COc1ccccc1Cl)N1CCCCCCC1 6730902 YCVCLLKKYFSCEU-UHFFFAOYSA-N 281.783 3.512 0 50 CHAA Cc1c(Br)cnc(Cl)c1Br 15020294 PFKZKCIYLRBYBZ-UHFFFAOYSA-N 285.366 3.568 0 50 CHAA in-vitro CC(C)Oc1cc(Br)cc(Br)c1 40571685 YEANGEKXRPNJTL-UHFFFAOYSA-N 293.986 3.999 0 50 CHAA in-vitro COc1ccc([C@H](C)NC(=O)CCc2ccccc2)cc1 50301 KAXRUIICQCRWFA-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA biogenic Cc1ccc(-c2ccccc2)c(-c2cc(CCO)n(C)n2)c1 2325821304 DQANNQFYNBWMFZ-UHFFFAOYSA-N 292.382 3.597 0 50 CHAA Cc1ccc(C(=O)c2coc3ccc(O)cc23)cc1 285567 PZBCCJPEYGBHGM-UHFFFAOYSA-N 252.269 3.678 0 50 CHAA COc1cc(C=O)c(Cl)cc1OCc1ccccc1 466161 CBCMEBJXAPFXBB-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA CC(=O)c1cc2ccc1CCc1ccc(cc1)CC2 3123047 BMIQCMMQLWBYIU-UHFFFAOYSA-N 250.341 3.773 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)Nc1cccc(F)c1 6731265 JIOSQJYXSXAYFN-LLVKDONJSA-N 270.307 3.809 0 50 CHAA C[C@H]1[C@H](OC(=O)c2cccnc2Cl)C[C@H]2C[C@H]1C2(C)C 252460810 IJHZKXKTULKZJV-FPQZTECRSA-N 293.794 3.963 0 50 CHAA Fc1ccc(C2(CNc3cnccn3)CCCC2)cc1 301120269 WHTBSEPCKMZIJQ-UHFFFAOYSA-N 271.339 3.540 0 50 CHAA Nc1sc2c(c1C(=O)NC1CCCC1)CCCCCC2 6293136 MOSOYPAZOVOGFL-UHFFFAOYSA-N 292.448 3.662 0 50 CHAA CC(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc(Cl)cc1 72117235 PYJYUHRLFHUERJ-GFCCVEGCSA-N 289.766 3.592 0 50 CHAA CCC[C@@H]1CN(Cc2[nH]c3ccccc3c2C)C[C@H]1N(C)C 82107702 QWRWWNVFMDJYQU-DNVCBOLYSA-N 299.462 3.638 0 50 CHAA C[C@H]1CN(C(=O)Cc2cccs2)[C@@H]1c1ccccc1 266329792 UURAZPSXEZVCSL-LRDDRELGSA-N 271.385 3.510 0 50 CHAA COc1cccc(C)c1C(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3 824792743 XISFXXSPJRWLQI-PJPHBNEVSA-N 299.414 3.654 0 50 CHAA Fc1cccc(-n2cccn2)c1NCc1ccccc1 732195611 KGBMUVNMWMQEMY-UHFFFAOYSA-N 267.307 3.624 0 50 CHAA CCCc1cnc(C)nc1N[C@@H](C)c1nc(C)cs1 1529179111 VLPHLKAYVGFPNH-JTQLQIEISA-N 276.409 3.676 0 50 CHAA C=Cc1cccc(CN2CCC[C@@H](C(=O)CC)C2)c1 1529187008 NWINFPGPLPVCFN-MRXNPFEDSA-N 257.377 3.521 0 50 CHAA CC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 476702 KWQFXKSLVUGPDJ-KPKJPENVSA-N 279.339 3.850 0 50 CHAA CC(=O)Oc1cccc(-c2nc(-c3cccc(C)c3)no2)c1 4869329 XTYHINGQUMRYHP-UHFFFAOYSA-N 294.310 3.637 0 50 CHAA Clc1cccc(OCCCCN2CCCCC2)c1 2494098 FDEXZUQUIVMUEQ-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA Cc1cnc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)s1 3560758 DMHSUXMZVWPJCP-VIFPVBQESA-N 296.779 3.511 0 50 CHAA CCO[C@@H](C)Cn1ccnc1-c1ccc2ncccc2c1 1857694663 UBEFXMBDZGTVMY-ZDUSSCGKSA-N 281.359 3.523 0 50 CHAA Cc1cc(C(F)(F)F)cc(-c2cccc3nc(O)[nH]c23)n1 1857718112 OVBYNRKQQKACQR-UHFFFAOYSA-N 293.248 3.658 0 50 CHAA CN(C)CCO[C@@H]1c2ccccc2CSc2ccccc21 332420 ILKVRKZECSOYMM-GOSISDBHSA-N 299.439 3.960 0 50 CHAA COC(=O)c1ccccc1NC(=O)c1c(C)cc(C)cc1C 47707 RNRZGIFELHUHBF-UHFFFAOYSA-N 297.354 3.651 0 50 CHAA CCCc1ccc(OC(=O)c2cccc(OC)c2)cc1 149561 MGLJELZHXVTLBV-UHFFFAOYSA-N 270.328 3.867 0 50 CHAA Cc1cc(Cl)ccc1NC(=S)NCc1cccnc1 305208 SDAFWTFJPWGMAX-UHFFFAOYSA-N 291.807 3.530 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 311420 IJHCZFAEEFQFRI-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA O=C(Nc1cccc(Br)c1)c1ccccc1F 438822 XHKIALCPRADHBL-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCc1ccc(OCCCCCN2CCCC2)cc1 2899165 DXXCRGLIUXCRTR-UHFFFAOYSA-N 261.409 3.894 0 50 CHAA CC[C@H](C)NC(=O)CCSc1ccc(Cl)cc1 2964099 XYKNSTGHJQSNGR-JTQLQIEISA-N 271.813 3.737 0 50 CHAA CC(=O)Nc1ccc2c(=O)cc(-c3ccc(C)cc3)oc2c1 9660277 VEYSLBKSEVENCL-UHFFFAOYSA-N 293.322 3.727 0 50 CHAA Cc1ccc(NC(=O)Nc2cccc(C)n2)c(Cl)c1 9875245 APAGMFWJSCOSFN-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA CN(C)c1cc(NC(=O)c2ccccc2)c2ccccc2n1 22205392 LWGHHMZYWXSNBP-UHFFFAOYSA-N 291.354 3.553 0 50 CHAA CNCCCN1c2ccccc2CCc2ccccc21 1530611 HCYAFALTSJYZDH-UHFFFAOYSA-N 266.388 3.533 0 50 CHAA biogenic,fda Cc1cnc(CN(C)Cc2ccc(Cl)c(Cl)c2)[nH]1 215730008 KDBZEXKBNSBOKW-UHFFFAOYSA-N 284.190 3.657 0 50 CHAA CC[C@@H](NC(=O)c1cc2ccccc2n1C)c1nccs1 131088458 XKLWFGKGCXVVLY-GFCCVEGCSA-N 299.399 3.516 0 50 CHAA O=C(NC[C@@H]1C[C@H]2C=C[C@H]1C2)C12CC3CC(CC(C3)C1)C2 225387573 XHWVXMNCTVVAFH-RLPDQUCXSA-N 285.431 3.531 0 50 CHAA COc1ccc(-c2cnn(CC3CC3)c2)c2cccnc12 426361179 NCSUQTFKLDBXJO-UHFFFAOYSA-N 279.343 3.517 0 50 CHAA C[C@H](O)c1cccc(-c2ccccc2C(F)(F)F)n1 97638092 YPMFEEAOYDEJBG-VIFPVBQESA-N 267.250 3.821 0 50 CHAA CCOCC1(CNC(=O)Nc2ccccc2Cl)CCC1 97413285 SUNBQXXMOKWOGO-UHFFFAOYSA-N 296.798 3.668 0 50 CHAA Cc1cc(C)c(NC(=O)N2[C@H]3CC[C@H]2CC2(CC2)C3)c(C)n1 626568215 CCALUMQYZPGTPW-GJZGRUSLSA-N 299.418 3.946 0 50 CHAA CC(C)n1nccc1-c1ccc([C@H](C)N2CCOCC2)cc1 534645405 FJXUWMJHWNJDFS-HNNXBMFYSA-N 299.418 3.524 0 50 CHAA O=C(c1cc(F)cc(Cl)c1)N1CCC2(CCCC2)C1 584901704 RPQWMOZTYQHCCT-UHFFFAOYSA-N 281.758 3.885 0 50 CHAA C=CC(=O)Nc1ccc(Sc2ccc(OC)cc2)cc1 1346090304 DVDRLHQDKYCZQD-UHFFFAOYSA-N 285.368 3.971 0 50 CHAA Cc1nocc1CNC1(c2ccccc2)CCCCC1 555549342 AZDXEGIYLRYNAV-UHFFFAOYSA-N 270.376 3.932 0 50 CHAA CSC(C)(C)CNCc1cncc(Cl)c1Cl 1616034799 USQJYVLDJIRJST-UHFFFAOYSA-N 279.236 3.620 0 50 CHAA C[C@@H](CCN(C)c1nccc2ccccc12)N1CCCC1 1506403223 WVYPQCNSDQOJKO-HNNXBMFYSA-N 283.419 3.545 0 50 CHAA CC(C)(C)C1CCC(C(=O)Nc2nccs2)CC1 1055264 RWZBMBKXQPUQBP-UHFFFAOYSA-N 266.410 3.934 0 50 CHAA Cc1c(C(=O)N(C)CC(C)C)oc2c(F)cccc12 12430487 UNMSTYHDLHUMKK-UHFFFAOYSA-N 263.312 3.608 0 50 CHAA Cc1ccccc1-c1nc2c3ccccc3nc(S)n2n1 15952767 MVHCAJHLEXZKSN-UHFFFAOYSA-N 292.367 3.542 0 50 CHAA C[Sn](C)(C)C1=CCCCCC1 169827704 BKRRTYXRRWFDQS-UHFFFAOYSA-N 258.981 3.754 0 50 CHAA CC(=O)Nc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1 2865418 LXVIDHHRFITSSK-UHFFFAOYSA-N 290.407 3.590 0 50 CHAA O=C(O)/C(Cl)=C(/Cl)C(Cl)=C(Cl)Cl 1674850 RQMWDQMALYNILJ-IWQZZHSRSA-N 270.326 3.646 0 50 CHAA Clc1ccccc1OCc1nnc(-c2ccccc2)o1 4539495 COWLYSYHQRZITH-UHFFFAOYSA-N 286.718 3.969 0 50 CHAA CC[C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 30793 PNIGRGJSPQSGQK-MRXNPFEDSA-N 269.344 3.828 0 50 CHAA CC1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cnc(Cl)c(F)c1 1875296998 YNJGBUXAUNWGPX-UQPYNNQESA-N 297.761 3.669 0 50 CHAA CN(Cc1ccc(-n2cccn2)cc1)[C@@H]1CCC(C)(C)C1 1307738847 PJTVSIKOFCCRAL-QGZVFWFLSA-N 283.419 3.883 0 50 CHAA CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12 3683168 QWAVSGXBYFASKZ-UHFFFAOYSA-N 291.398 3.875 0 50 CHAA Cc1cc(C(F)(F)F)c2c(Br)nsc2n1 58481 XXVIPNOTHSIXQJ-UHFFFAOYSA-N 297.099 3.781 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)c1ccco1 136925 BXUIEAMWAIXJIY-UHFFFAOYSA-N 255.195 3.551 0 50 CHAA CC(=O)O[C@@H](C)C(c1ccccc1)c1ccccc1 402582 NGJZPVSRXLWKBB-ZDUSSCGKSA-N 254.329 3.770 0 50 CHAA O=Cc1cc(Cl)ccc1OCCOc1ccccc1 2824972 AYLJCLXUQPLLMI-UHFFFAOYSA-N 276.719 3.610 0 50 CHAA O=C(Nc1ccc(F)cc1F)NC1CCCCCC1 6725468 ABZWOZKQLKBSEU-UHFFFAOYSA-N 268.307 3.809 0 50 CHAA CCCn1c(NCCCN(CC)CC)nc2ccccc21 101008333 JZLUQBXYIQPCSN-UHFFFAOYSA-N 288.439 3.590 0 50 CHAA C[C@]12CC[C@H]3[C@H](CC[C@H]4CC(=O)CC[C@H]43)[C@@H]1CC[C@@H]2O 29395984 RHVBIEJVJWNXBU-VWGLLUNNSA-N 276.420 3.569 0 50 CHAA O=C1Nc2cccc(Cl)c2/C1=C/c1ccc(O)cc1 6926729 YGQMTJCPNCBMOM-FLIBITNWSA-N 271.703 3.538 0 50 CHAA COc1ccc(F)cc1-c1nc(C)nc2ccccc12 96148618 MFFCGCFQAUZHOD-UHFFFAOYSA-N 268.291 3.753 0 50 CHAA C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@@H]3CC=CC[C@H]3C(=O)N21 252694551 MAFXGFNNEKUFGD-OPWYMKIUSA-N 292.382 3.578 0 50 CHAA biogenic Cc1nc2c(c(N[C@H](C)c3ccccc3)n1)CCCC2 301565934 MAEUBUMYKYWSQD-GFCCVEGCSA-N 267.376 3.837 0 50 CHAA O=C(c1ccon1)N(CCc1ccccc1)c1ccccc1 408526098 YDGLHHANTIGJIC-UHFFFAOYSA-N 292.338 3.564 0 50 CHAA Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccccc2)c1 514733 MUXWSLXCUOKHJL-AWEZNQCLSA-N 253.345 3.794 0 50 CHAA Ic1cc2ccccc2s1 15043002 XNCFWDHWACGQBN-UHFFFAOYSA-N 260.099 3.506 0 50 CHAA Cc1ccc(C)c(NC(=O)c2ccc(F)cc2F)c1 6838464 CWSYFSNPCYECPS-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA CCCCNCCOCCOc1ccc(C(C)C)c(C)c1 4845244 ZPBHPFLDNSXCBF-UHFFFAOYSA-N 293.451 3.904 0 50 CHAA Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl 2525424 JKUFETFGEJPHEM-UHFFFAOYSA-N 263.568 3.960 0 50 CHAA in-vitro Brc1ccc(CN2CCc3ccccc3C2)o1 19537662 MHEBBNFSBVQQAE-UHFFFAOYSA-N 292.176 3.600 0 50 CHAA Cc1ccc(SCCNC(=O)Nc2ccccc2)cc1 1702471 JTRYLKVEOINDHH-UHFFFAOYSA-N 286.400 3.909 0 50 CHAA Cc1nc2cccc(-c3ccncc3Cl)c2cc1O 2325855104 IDYADELICVVPAM-UHFFFAOYSA-N 270.719 3.964 0 50 CHAA COc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1 129721 LQPVMUVOUTZDSK-UHFFFAOYSA-N 256.301 3.531 0 50 CHAA S=C(c1c[nH]c2ccccc12)N1CCc2ccccc2C1 309399 LHOQRMRAXZJNOM-UHFFFAOYSA-N 292.407 3.902 0 50 CHAA CCc1ccc(OCC(=O)Nc2cccc(C)c2C)cc1 316826 ULBXASOPJGKYLZ-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA CC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1 439268 KYOQOVQXBGMFHY-UHFFFAOYSA-N 264.371 3.806 0 50 CHAA CCOCCOC(=O)Nc1c(Cl)cccc1Cl 1590369 FDNZGUWPXCNZNC-UHFFFAOYSA-N 278.135 3.578 0 50 CHAA COCCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1 8723067 IQBCGAWOHZHUEH-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CCCOc1cccc(NC(=O)c2ccc(F)cc2)c1 9779997 GTPQWHBSPBVBKE-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA c1csc(-c2ccnc(N3CCc4ccccc4C3)n2)c1 67320858 BXJMVLBFHFZJSV-UHFFFAOYSA-N 293.395 3.768 0 50 CHAA CC(C)N(C(=O)c1ccoc1)[C@@H]1CCCc2cccnc21 253396523 AMDOAHPXIZFEAE-OAHLLOKOSA-N 284.359 3.603 0 50 CHAA CC(C)c1cccc(Cn2ccc3ccccc3c2=O)n1 120157413 ZFRHHOFLLWXLEL-UHFFFAOYSA-N 278.355 3.568 0 50 CHAA Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)o1 5127246 FYHKWSWKZSPLQQ-UHFFFAOYSA-N 273.376 3.595 0 50 CHAA CC(C)c1ccc(N[C@@H]2CCCN(c3ncccn3)C2)cc1 72151152 WFGLAWDDPOSBRZ-QGZVFWFLSA-N 296.418 3.681 0 50 CHAA Cc1noc(C)c1-c1noc(/C=C2/CC[C@H](C)C2)n1 333221726 MMENLGHMNOCRMP-CLUBXZQOSA-N 259.309 3.545 0 50 CHAA CN(CCc1c[nH]c2ccccc12)Cc1ccccc1 71772919 SULYXIDYHIHCJJ-UHFFFAOYSA-N 264.372 3.842 0 50 CHAA Cc1ccc(OCCCN(C)Cc2ncccc2C)c(C)c1 244673984 HZGCVXCFCKLVNX-UHFFFAOYSA-N 298.430 3.908 0 50 CHAA CCOc1ccc(CNC(C)(C)c2ccccc2)nc1 674862551 BUFAYWDXXWWUAY-UHFFFAOYSA-N 270.376 3.505 0 50 CHAA CCOC(=O)[C@@H](C)[C@@H]1CCCc2c(C)ccc(C)c21 397152 ILBWYBANPKPUQG-ZFWWWQNUSA-N 260.377 3.923 0 50 CHAA CCc1c(C)noc1NC(=O)c1ccccc1C(F)(F)F 1529114979 WJSHRMYDJUCPOG-UHFFFAOYSA-N 298.264 3.817 0 50 CHAA O=C(Nc1ccccc1Cl)N1CCc2ccccc21 380124 FXCLGRWUNMMREO-UHFFFAOYSA-N 272.735 3.935 0 50 CHAA Cc1ccccc1-c1c(-c2ccc(O)cc2O)n[nH]c1C 390271 IAMQHNARMKMUFE-UHFFFAOYSA-N 280.327 3.772 0 50 CHAA C[C@H]1Cc2cc(C(=O)N[C@H](C)c3ccccc3)ccc2O1 16577893 BTXPPVBODNRCMI-QWHCGFSZSA-N 281.355 3.501 0 50 CHAA Fc1ccc(OCC(F)(F)F)c(Br)c1 19519568 OMKBUDDSVHSRTC-UHFFFAOYSA-N 273.023 3.529 0 50 CHAA COC1CCN(c2nc3cc(C(C)(C)C)ccc3o2)CC1 1857668119 MRIYAOFEUDEYJE-UHFFFAOYSA-N 288.391 3.741 0 50 CHAA C[C@H]1CN(Cc2cccc(Cl)c2Cl)C[C@H](C)O1 23114747 JSDZFJRGMMYSSX-UWVGGRQHSA-N 274.191 3.603 0 50 CHAA C[C@@H]1CCc2c(sc(N)c2C(=O)NC2CCCCC2)C1 374669 PJTXSLCASVKCCQ-SNVBAGLBSA-N 292.448 3.518 0 50 CHAA O=Cc1cn(-c2ccc(F)cc2)nc1-c1ccc(F)cc1 732153 SNXWQOYVEXRSFY-UHFFFAOYSA-N 284.265 3.630 0 50 CHAA c1ccc(CNc2ccc(NCc3ccccc3)nn2)cc1 6702178 SVIFMIOZZBAZHQ-UHFFFAOYSA-N 290.370 3.701 0 50 CHAA CCCCC/C=C\C[C@H](O)/C=C/C=C\CCC(=O)O 64858223 KBOVKDIBOBQLRS-ONCCEEIJSA-N 266.381 3.851 0 50 CHAA in-man Cc1cccc(C(=O)N(C)[C@@H](C)c2ccccn2)c1Cl 179014560 MITVRQXQPUZWTD-LBPRGKRZSA-N 288.778 3.877 0 50 CHAA CC(C)Oc1ccc(-c2ccc(Cl)c(F)c2)nn1 97772821 LRKBTOCGGMQHEW-UHFFFAOYSA-N 266.703 3.723 0 50 CHAA CC[C@H](O)Cc1cc(C)c2ccc(SC)cc2n1 91746850 YKHOMYJFBAAHSZ-LBPRGKRZSA-N 261.390 3.579 0 50 CHAA CC[C@H](O)c1ccc(-c2ccc(-n3cccn3)cc2)cc1 96151677 UJNKPJSSABUOPV-SFHVURJKSA-N 278.355 3.983 0 50 CHAA Fc1ccc(-c2cccc3[nH]ncc23)c2ncccc12 1240315189 ZPIHAMFLQMFVTR-UHFFFAOYSA-N 263.275 3.917 0 50 CHAA COC(=O)c1ccc(-c2ccc(O)c(F)c2)cc1Cl 65341181 GYJKDFMONVCQLQ-UHFFFAOYSA-N 280.682 3.638 0 50 CHAA in-vitro COC[C@@H](C)N(Cc1ccsc1)Cc1cccc(F)c1 952873087 GAJIOOBSFMUHMR-CYBMUJFWSA-N 293.407 3.924 0 50 CHAA CC[C@@H]1C=CCN1Cc1cc2cc(C)ccc2n1C 952986196 JZAWSERMZZFFIL-OAHLLOKOSA-N 254.377 3.637 0 50 CHAA COc1cccc(-c2nnc(C)c3ccccc23)c1 1239520180 WMNSSICFVGMNFV-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA CC[C@H](COC)NC(=O)Nc1ccc(Cl)c(Cl)c1 409080 ZCNNBRNJYCDJIO-MRVPVSSYSA-N 291.178 3.540 0 50 CHAA CCc1ccccc1C(=O)N[C@H]1CCCOc2ccccc21 120003723 HLFWBEGERVLZSP-KRWDZBQOSA-N 295.382 3.893 0 50 CHAA Cn1ncc(C2CCC2)c1/C=C/c1ccc2cccnc2n1 871073758 IENCVPVYPPLYFG-MDZDMXLPSA-N 290.370 3.801 0 50 CHAA Cc1nc2cc(-c3ccccc3)nn2c(C)c1Cl 272694 FZRYRNRARMLTOK-UHFFFAOYSA-N 257.724 3.667 0 50 CHAA Cc1ccc(NC(=O)C(C)(C)C)c(Br)c1 253731 HBNZGZDYMNYJMC-UHFFFAOYSA-N 270.170 3.742 0 50 CHAA Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(N)c2)c1 365593 LJGRBXGCVXQZPK-UHFFFAOYSA-N 274.751 3.791 0 50 CHAA COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1 372942 XMXCRBZUGKPCPC-UHFFFAOYSA-N 294.354 3.857 0 50 CHAA O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccco1 397823 QFKNOCSHQDYDMM-UHFFFAOYSA-N 291.306 3.763 0 50 CHAA Cc1ccc(O)c(NC(=O)Nc2ccc(Cl)cc2)c1 406738 HTJFIXZCPBNTDV-UHFFFAOYSA-N 276.723 3.998 0 50 CHAA CC(=O)Oc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 442494 RNAPQOGFFMBSFL-UHFFFAOYSA-N 297.354 3.789 0 50 CHAA O=C(NCc1ccccc1)c1ccccc1C(F)(F)F 450254 SPDLOTUNQPAMDE-UHFFFAOYSA-N 279.261 3.635 0 50 CHAA O=C(Nc1ccccc1N1CCCC1)c1ccccc1 463059 WHRIPVVCGGINEX-UHFFFAOYSA-N 266.344 3.539 0 50 CHAA CC(=O)Nc1cccc(NC(=O)CCC2CCCCC2)c1 464571 HIMYDFZGKDSJMF-UHFFFAOYSA-N 288.391 3.944 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc(F)cc1 472158 JSNMIBWOUZFYMH-NSHDSACASA-N 270.307 3.809 0 50 CHAA CC(C)c1ccc(C(=O)Oc2ccc(C=O)cc2)cc1 615697 DRZVPQCOONOTFA-UHFFFAOYSA-N 268.312 3.842 0 50 CHAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCCCC1 808155 OCLRHAKMNDTYHT-UHFFFAOYSA-N 279.383 3.909 0 50 CHAA O=C(O)c1cc(-c2ccccc2O)nc2c(Cl)cccc12 2521450 KVFZPSDQSZKXFB-UHFFFAOYSA-N 299.713 3.959 0 50 CHAA CCCC[C@@H](CC)C(=O)NCc1ccc(F)cc1 2748870 VUXZNWFEOJKQGV-CYBMUJFWSA-N 251.345 3.658 0 50 CHAA O=C(NCCCc1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 2773698 MMXKWCODVXSRBQ-QZTJIDSGSA-N 279.383 3.539 0 50 CHAA CN(C)Cc1ccc(-c2ccc(F)cc2Cl)c(CO)c1 2356154581 ASYFAPBCMQAXEM-UHFFFAOYSA-N 293.769 3.700 0 50 CHAA Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@@H]1[C@H](C2)C1(C)C 3898988 GRTNSMJZOUBADB-NNSKXNQWSA-N 292.382 3.841 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)Nc2nccc(C)n2)cc1 6731376 NXWZLUDEIGNFJC-LLVKDONJSA-N 284.363 3.943 0 50 CHAA CC(C)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1 6743972 WLWXCCLTVUQSME-UHFFFAOYSA-N 281.315 3.586 0 50 CHAA CCNCc1ccc(OCc2ccc(C)cc2)cc1 6746770 MMRUVKKQDQYPPP-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA CCCc1cc(C(=O)NC2CCCCC2)cs1 1457186 BRPARSZRPDCOAH-UHFFFAOYSA-N 251.395 3.763 0 50 CHAA O=C1/C(=C/c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2 39129714 RUANXNKNYYZHHD-VVTZJZJLSA-N 298.382 3.531 0 50 CHAA Fc1c(Br)cc(Br)c(F)c1F 75915381 MJKUGTVPMSPTJV-UHFFFAOYSA-N 289.876 3.629 0 50 CHAA C[C@@H]1CC/C(=C/c2nc([C@H]3COc4ccccc4O3)no2)C1 333059260 AWYJMQVUBLBJCG-CUCRISDRSA-N 298.342 3.786 0 50 CHAA COc1ccc(SCc2ccc(-n3ccnc3)nc2)cc1 175239565 OCLLFUAJLWRPOV-UHFFFAOYSA-N 297.383 3.568 0 50 CHAA Cc1[nH]ccc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1 175397473 GVNPJHXBFNJKME-SECBINFHSA-N 296.292 3.833 0 50 CHAA Nc1ccc(N2CCCCC2)c(NC(=O)c2ccccc2)c1 226254220 KJUDKQVKSAABRI-UHFFFAOYSA-N 295.386 3.511 0 50 CHAA C[C@@H](c1nccs1)N(C)C(=O)c1cccc2cccnc12 426478872 IWESCONBXOPABQ-NSHDSACASA-N 297.383 3.525 0 50 CHAA CCCc1cc(C(=O)N(C)C2CCSCC2)cs1 244707807 KHTNESCORRHGJD-UHFFFAOYSA-N 283.462 3.668 0 50 CHAA Fc1ccc([C@@H]2CCCN2Cc2cncn2C2CC2)cc1 252485641 HAWIUGYKBTZDSE-KRWDZBQOSA-N 285.366 3.694 0 50 CHAA O=C(O)/C=C/c1c(OC(F)F)ccc(Cl)c1Cl 263623953 MDGRKIPQHJJBJK-DAFODLJHSA-N 283.057 3.693 0 50 CHAA Cc1nc(CNc2ccnc3ccsc23)ccc1[C@@H](C)O 275375082 AHRUADPDJGKPCT-LLVKDONJSA-N 299.399 3.665 0 50 CHAA CCN(CC)C(=O)Nc1c(Cl)cccc1Cl 395449 UITNARUAHHFKQI-UHFFFAOYSA-N 261.152 3.867 0 50 CHAA CC(=O)c1ccccc1-c1ccc(C(=O)O)c(Cl)c1 85476938 OJORRYBFKFJYGU-UHFFFAOYSA-N 274.703 3.908 0 50 CHAA in-vitro Cc1nc2ccc(NC(=O)N3CCCCC3)cc2s1 612982 UEULPQSWNYNREC-UHFFFAOYSA-N 275.377 3.623 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)CC2CCCC2)cc1 11715385 CGAWCPUXBNNNOJ-UHFFFAOYSA-N 288.391 3.800 0 50 CHAA O=C(O)c1csc(-c2cc(Cl)cc(Cl)c2)n1 16678745 PNWWAVUFGSARND-UHFFFAOYSA-N 274.128 3.815 0 50 CHAA CCOc1cc(C=O)ccc1OCc1ccc(F)cc1 258360 DEOVXAQBSWGQPX-UHFFFAOYSA-N 274.291 3.616 0 50 CHAA in-vitro COC(=O)c1sc2cc(Cl)ccc2c1Cl 64780 ZVRUOIZSXBNGBH-UHFFFAOYSA-N 261.129 3.995 0 50 CHAA Cc1[nH]c2ccccc2c1Cc1nc2ccccc2[nH]1 118530 BBGKKWJDHOAKFM-UHFFFAOYSA-N 261.328 3.943 0 50 CHAA CC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 149968 JVWXVCRPLMKZFQ-ZETCQYMHSA-N 261.152 3.913 0 50 CHAA O=C(O)CCc1ccc2ccccc2c1Br 197086 AEPSLJBFHVHPRS-UHFFFAOYSA-N 279.133 3.620 0 50 CHAA Cc1cccc(Cl)c1NC(=O)NCc1ccccc1 396818 UTRKURRLXPSOHR-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA Cc1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C 444790 BRIBZHXSWJHTQD-UHFFFAOYSA-N 288.397 3.727 0 50 CHAA CN(c1ccccc1)S(=O)(=O)c1cccc2ccccc12 572786 PFZNYNSSZLGLOP-UHFFFAOYSA-N 297.379 3.665 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Br)cc2C)o1 1055791 OQZFVEHGCYTZJP-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1 2631228 LSKZDQMPCSMAOG-UHFFFAOYSA-N 272.091 3.625 0 50 CHAA CCCCN(C)Cc1c(C)[nH]c2c(Cl)cccc2c1=O 4036822 VJBYPCXVFUJTBN-UHFFFAOYSA-N 292.810 3.722 0 50 CHAA COc1cc(C)ccc1OCCOc1cccc(C)c1 4701941 YPVDYYVQAVUEEB-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA CC[C@@H](NC(=O)c1cccc(OC)c1)c1ccc(C)cc1 6742311 ZJHPQLLVDGPNJV-QGZVFWFLSA-N 283.371 3.885 0 50 CHAA COc1ccccc1Sc1ccc(/C=C/C(=O)O)cc1 35287411 SJVKNMNBVZCEHU-DHZHZOJOSA-N 286.352 3.944 0 50 CHAA CC[C@@H](C)NCc1cc(-c2ccccc2Cl)on1 65396530 NOSOIHMGTQTKTA-SNVBAGLBSA-N 264.756 3.883 0 50 CHAA O=C1NCCCC[C@H]1c1cccc(OCc2ccccc2)c1 39341956 LINAMJDHAYLHGQ-SFHVURJKSA-N 295.382 3.649 0 50 CHAA COc1cccc([C@H]2CCCCN2C(=O)c2ccoc2)c1 77554114 FALRUCPUIGLEHA-MRXNPFEDSA-N 285.343 3.656 0 50 CHAA Fc1ccccc1CNCCc1ccc2[nH]ccc2c1 441202379 LKLZCBJSOFRVJS-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA Cc1nccn1C[C@H]1CCCN(CCCc2ccccc2)C1 72171307 CJLROCJWBNDUTI-IBGZPJMESA-N 297.446 3.536 0 50 CHAA Brc1ccc(Br)c2occc12 238058922 QIHXCZSCMCCRBD-UHFFFAOYSA-N 275.927 3.958 0 50 CHAA Cc1cnc(C)c(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 534664244 ITKOTWSCSJTZNE-OAHLLOKOSA-N 281.403 3.917 0 50 CHAA CC[C@@H]1C=CCN1C(=O)c1cc2ccccc2s1 822699225 CRIBCQFYMNFFQL-GFCCVEGCSA-N 257.358 3.692 0 50 CHAA CC[C@@H]1C=CCN1Cc1c[nH]nc1-c1cc(C)ccc1C 952970418 AFQVCMMWLJJPSU-MRXNPFEDSA-N 281.403 3.844 0 50 CHAA COC[C@H](c1ccccn1)N(C)Cc1sccc1Cl 952976209 DZXCNGAMKKHPEL-CYBMUJFWSA-N 296.823 3.616 0 50 CHAA CCCCn1nccc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1 585081072 DGQUXFBWTIBJSG-HOTGVXAUSA-N 297.402 3.816 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(-c3cnco3)cc2)cc1 133189451 PGQFKFUFFUUAJM-UHFFFAOYSA-N 292.338 3.831 0 50 CHAA in-vitro O=C(O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc12 147745952 WRDKZHJJZOYRTR-UHFFFAOYSA-N 287.265 3.666 0 50 CHAA c1ccc2nc(C3CC3)c(OC[C@@H]3CCOC3)cc2c1 902870900 UJZLNWLTYQQYOR-GFCCVEGCSA-N 269.344 3.528 0 50 CHAA Cc1nc(CCC(=O)Nc2ccc3cnccc3c2)cs1 1875346565 HLLCUNMTEXFWAA-UHFFFAOYSA-N 297.383 3.571 0 50 CHAA O=C(CCNc1ccc(OC(F)(F)F)cc1)c1ccco1 1428632 BYPOMEQIPXCSGJ-UHFFFAOYSA-N 299.248 3.863 0 50 CHAA c1cc(CSc2ccc(OC3CC3)cc2)ccn1 2325743607 AJKQXMHVJGPFAK-UHFFFAOYSA-N 257.358 3.915 0 50 CHAA COC1(c2cccc(-c3ccnc4[nH]ccc34)c2)CC1 2325873394 FYQCFXRIHGGKRK-UHFFFAOYSA-N 264.328 3.865 0 50 CHAA COC(=O)c1ccc(CSc2ccccc2)cc1 59732 RZFYMLIOQNVJHF-UHFFFAOYSA-N 258.342 3.766 0 50 CHAA CC(C)[C@H]1OC(=O)c2ccccc2N1c1ccccc1 195037 SDVUMDWTFVMDCV-MRXNPFEDSA-N 267.328 3.977 0 50 CHAA C[C@H]([C@H](O)c1ccc2ccccc2c1)N1CCCCC1 276792 PFSKVIADTYAMME-KDOFPFPSSA-N 269.388 3.748 0 50 CHAA CC[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 362420 AAGUMKOIXWDPIV-QGZVFWFLSA-N 267.372 3.539 0 50 CHAA biogenic CCCCN(C(=O)c1ccccc1)C1=C[C@H]2CC[C@@H](C1)N2C 2024816 ZHNFHDHZGDOFNK-SJORKVTESA-N 298.430 3.679 0 50 CHAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccccc1 2442605 CEGOLLTZRXJRNR-UHFFFAOYSA-N 298.773 3.794 0 50 CHAA biogenic CCc1cc(-c2nccc3ncccc23)ccc1O 2356152256 VOUXUMLLWZFLPG-UHFFFAOYSA-N 250.301 3.565 0 50 CHAA O=C(c1ccc(-c2ccccc2)cc1)C1CCNCC1 2527198 MEAYERISLPBAKL-UHFFFAOYSA-N 265.356 3.536 0 50 CHAA Cc1ccc(NC(=O)CCOc2ccccc2)cc1C 2596072 SVACSFBGDSZDQH-UHFFFAOYSA-N 269.344 3.711 0 50 CHAA COc1cc(C)c(CNCCc2ccc(F)cc2)cc1C 2737245 VFWFZVPMAOOPEA-UHFFFAOYSA-N 287.378 3.783 0 50 CHAA CSc1ccccc1C(=O)Nc1ccccc1C 3481376 LJOGTVBRXQNHFJ-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 3814420 CCCIJQPRIXGQOE-XWSJACJDSA-N 284.399 3.719 0 50 CHAA in-man Brc1nsc2nc3c(cc12)CCCCC3 4727343 RCWORJVIRGHEOL-UHFFFAOYSA-N 283.194 3.723 0 50 CHAA CCCCOC[C@@H]1C[C@@H](c2ccccc2)C(=O)CS1 22033164 ZIWUSMXEYBSINY-GJZGRUSLSA-N 278.417 3.662 0 50 CHAA CC(C)(C)OC(=O)c1ccc(Br)c(F)c1 68812870 KLVOTIIVGDSRRO-UHFFFAOYSA-N 275.117 3.544 0 50 CHAA CCS[C@@H]1CCCCN(C(=O)[C@H]2CCC[C@@H](C)C2)C1 230217752 NDPOELAJJWJQHP-QLFBSQMISA-N 283.481 3.947 0 50 CHAA COc1ccc(/C=C/C(=O)O)cc1COc1cccc(C)c1 374020 WZHFSVKLECIXPE-VQHVLOKHSA-N 298.338 3.680 0 50 CHAA Cc1ccc(Sc2nc3sccn3c2C=O)cc1 1399978 UNIGDMGLJKRXHV-UHFFFAOYSA-N 274.370 3.668 0 50 CHAA Cc1nc(-c2cccc3c2OCC3)c2sccc2n1 1242007087 ZHYMQROMCXIXPD-UHFFFAOYSA-N 268.341 3.602 0 50 CHAA c1cc(-c2ccc(CN3CCCCC3)cc2)ns1 649425473 TYOCOYQRNGPEJX-UHFFFAOYSA-N 258.390 3.796 0 50 CHAA CC(C)(C)NC(=O)/C=C/c1cccc2ccccc12 357613 GFDBIFRFDYZEPM-VAWYXSNFSA-N 253.345 3.768 0 50 CHAA Cc1cnnc(N2CCC3(C=Cc4ccccc43)CC2)c1C 1857673734 SZQPATYCPHNJET-UHFFFAOYSA-N 291.398 3.658 0 50 CHAA Cc1ccc2ncccc2c1-c1nccn1C[C@@H]1CCCO1 1857704425 RNROUDHPRZKISO-AWEZNQCLSA-N 293.370 3.586 0 50 CHAA CCOc1cc(C=O)ccc1OCc1cccc(F)c1 450402 YQYJYTSFQKIJPK-UHFFFAOYSA-N 274.291 3.616 0 50 CHAA in-vitro Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2O)cc1 215850034 BFKNNICVIXZPPL-UHFFFAOYSA-N 268.291 3.692 0 50 CHAA in-vitro CC(C)NC(=O)N1CCC(c2ccnc3ccccc23)CC1 882332862 JQDQZMNNDJKOMF-UHFFFAOYSA-N 297.402 3.532 0 50 CHAA Fc1ccc(OCc2nc(-c3cccs3)no2)c(F)c1 1420993 ZWUWGJHLMFZFCR-UHFFFAOYSA-N 294.282 3.655 0 50 CHAA c1cc2c(c(-c3cncc4ccsc34)c1)OCO2 2325854675 PLHHYYMWPFZVDF-UHFFFAOYSA-N 255.298 3.692 0 50 CHAA Fc1ccc(CCc2ccc(-n3ccnc3)cc2)cc1 2325880068 STGBRTVQXAWGQN-UHFFFAOYSA-N 266.319 3.797 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1Cl 137172 GSLAYCGLDVERIV-GWCFXTLKSA-N 251.757 3.649 0 50 CHAA CC(C)OC[C@H](O)Cn1c2ccccc2c2ccccc21 380610 DXCNXVNTVMLLRF-CQSZACIVSA-N 283.371 3.580 0 50 CHAA CCOC(=O)c1cc(-c2cccnc2)nc2ccc(C)cc12 392585 VUWZBYUZTYWLAS-UHFFFAOYSA-N 292.338 3.782 0 50 CHAA Cc1ccc(NC(=O)COc2ccccc2Cl)c(C)c1 398387 YLHVTDOPINPRPD-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA c1ccc(Cc2ncoc2-c2ccc3c[nH]nc3c2)cc1 2356142656 BKOXAMFGPAURKS-UHFFFAOYSA-N 275.311 3.809 0 50 CHAA CC(C)(C)SCCNC(=O)Nc1ccc(Cl)cc1 2881533 LDIGUINKMJCBTJ-UHFFFAOYSA-N 286.828 3.993 0 50 CHAA CC(=O)Nc1cccc(NC(=O)/C(C)=C/c2ccccc2)c1 4677231 JLSTYLHMIRAAJI-ACCUITESSA-N 294.354 3.687 0 50 CHAA C[C@H](Sc1ccccc1)C(=O)N(C)c1ccccc1 10285004 NHDLAPKMYYHCHA-ZDUSSCGKSA-N 271.385 3.830 0 50 CHAA FC(F)(F)c1ccc2nc(Cl)nc(Cl)c2c1 26894482 LHVPNHJCJOCBIS-UHFFFAOYSA-N 267.037 3.955 0 50 CHAA Cc1ccccc1CSCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101370325 YHHUMHROJPMLDH-OFQRWUPVSA-N 289.444 3.533 0 50 CHAA c1cc(-c2cscn2)cc(-n2ccnc2C2CC2)c1 67490876 RIRAXEBUHKYQFY-UHFFFAOYSA-N 267.357 3.873 0 50 CHAA CN(Cc1ccccc1)c1ccc(-c2ccccc2)nn1 20732181 JXGGUOOMBCJQMV-UHFFFAOYSA-N 275.355 3.780 0 50 CHAA COc1ccc(CN(C)CCC[C@H]2CCCO2)cc1Cl 215038416 VEORVMSFDAIBIL-AWEZNQCLSA-N 297.826 3.740 0 50 CHAA CCOC(=O)c1cc(Br)cc(C(F)(F)F)c1 47202679 PWFLIKVCIABLJY-UHFFFAOYSA-N 297.070 3.645 0 50 CHAA Cc1noc(C)c1C(C)(C)NC(=O)CC1=CCCCC1 286223875 ASRRINUJQLPPKE-UHFFFAOYSA-N 276.380 3.533 0 50 CHAA Cc1ccc(C)c([C@H](NC2CCOCC2)c2cccnc2)c1 534587715 RCCJBGXLCMHFNA-LJQANCHMSA-N 296.414 3.556 0 50 CHAA Nc1cc(Br)c(Cl)cc1C(F)(F)F 263623743 KIPRORGSNBMMIT-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA Cc1cc(Cl)cc(I)c1Cl 263622708 ADHCSSLOQVRAGR-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA Clc1cncnc1N1CCCC[C@@H]1CC1CCC1 1472838055 PXEICQABCQQHNN-GFCCVEGCSA-N 265.788 3.679 0 50 CHAA FC1(c2ccccn2)CCN(c2nc3ccccc3o2)CC1 408523455 KFRRYVFGUQMZHH-UHFFFAOYSA-N 297.333 3.688 0 50 CHAA Cc1oc(-c2ccco2)nc1C[S@@](=O)CCCC(C)C 194626516 UBZJEQPLUBTFBW-FQEVSTJZSA-N 295.404 3.928 0 50 CHAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 2963038 LFIXJNYWUQKTMA-UHFFFAOYSA-N 287.187 3.634 0 50 CHAA CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)n[nH]c2C1 12384521 ZCJMBJNZJMDJFE-UHFFFAOYSA-N 274.751 3.885 0 50 CHAA CCOc1cccc(C(=O)Nc2cccc(CC)c2)c1 13326476 HDZAMERYHLQFFP-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA c1ccc([C@H]2CCCN(CCc3cccnc3)C2)cc1 19835961 SWUIYLDRDPOART-SFHVURJKSA-N 266.388 3.504 0 50 CHAA Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1 343339 DDGPPAMADXTGTN-UHFFFAOYSA-N 267.719 3.859 0 50 CHAA in-vitro C=CC(=O)NCC1(c2cccc(Cl)c2F)CCCC1 1120461811 LBPGOMMMVWSCCF-UHFFFAOYSA-N 281.758 3.593 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCCC2(CC1)CC2 1875296542 CJVMTSIQGYLGLI-UHFFFAOYSA-N 297.761 3.672 0 50 CHAA C/C(=C\c1ccccc1)CN(C)C(=O)[C@H]1CCC2(C1)N=N2 2325784914 TWYPCQOCKOPDCI-VOMSXAGXSA-N 283.375 3.511 0 50 CHAA Cc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 44198 AMOUXUIXXQFHJR-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2ccc(C)c(C)c2)c1 44484 FJAHXIJRQSJXNL-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1 196946 LDNGMLUUTSJXLN-QGZVFWFLSA-N 262.356 3.711 0 50 CHAA biogenic CCOC(=O)C1CCN(Cc2ccc(C(C)C)cc2)CC1 238360 PNYKBUPGNZFXIU-UHFFFAOYSA-N 289.419 3.585 0 50 CHAA COc1ccccc1-n1c(C)c(C(C)=O)c(C(C)=O)c1C 313042 WNQAJRVFSPNEOJ-UHFFFAOYSA-N 285.343 3.508 0 50 CHAA O=C(NC(=S)Nc1ccccc1Cl)C1CCCCC1 315150 JTRIXTXTQVREID-UHFFFAOYSA-N 296.823 3.733 0 50 CHAA CCC(CC)NC(=O)c1ccc(Cl)c(Cl)c1 456760 RGAYEQVPWKIXCA-UHFFFAOYSA-N 260.164 3.912 0 50 CHAA C1=CO[C@@H](CN[C@@H](Cc2ccccn2)c2ccccc2)CC1 225585898 HCSYVPMFZHCBQS-MOPGFXCFSA-N 294.398 3.648 0 50 CHAA O=C(NC[C@H]1CCCOC1)c1ccccc1-c1ccccc1 55919906 MLSMYOWPSCFERC-OAHLLOKOSA-N 295.382 3.510 0 50 CHAA COc1ccc(-c2nc(Cn3cccn3)c(C)o2)c(C)c1C 67725977 WIQKQJADRQUBGA-UHFFFAOYSA-N 297.358 3.520 0 50 CHAA COc1cc(OC)cc(-c2cccc([C@H](C)N(C)C)c2)c1 65408577 HHUZQZJSDWZWKH-ZDUSSCGKSA-N 285.387 3.993 0 50 CHAA CC(C)Cc1cc(CN2CCCC[C@@H]2c2ccccn2)no1 20118835 IXWAWJIQMAESQY-GOSISDBHSA-N 299.418 3.995 0 50 CHAA FC(F)(F)c1cccc(OCC[C@@H]2CCCCN2)c1 20593613 AQQSBWDZDVLLSQ-LBPRGKRZSA-N 273.298 3.616 0 50 CHAA c1ccc(CCn2ccnc2-c2cc3ccccc3o2)nc1 67847081 SLRMCLKSIINYHH-UHFFFAOYSA-N 289.338 3.934 0 50 CHAA C/C(=C\c1ccco1)[C@@H]1CC(=O)Nc2cc3[nH]ncc3cc21 65529681 MQTOBRXSVVLFTN-KADSFNECSA-N 293.326 3.685 0 50 CHAA CC[C@]1(C)OC(=O)N2CCc3c([nH]c4ccccc34)[C@@]21C 1425746 UWINOVIQTNZSDT-DLBZAZTESA-N 284.359 3.560 0 50 CHAA CO[C@@H]1CCN(Cc2ccc(SC3CCCCC3)o2)C1 215243513 KBBQWNPGXJAEKG-CYBMUJFWSA-N 295.448 3.925 0 50 CHAA CSc1ccccc1CN(C)[C@H](C)c1ccon1 215877936 IFLRVSFCMDVDEE-LLVKDONJSA-N 262.378 3.590 0 50 CHAA CCNc1nc2ccccc2n1Cc1ccccc1F 4024754 QPPYSFFHXRJQNF-UHFFFAOYSA-N 269.323 3.656 0 50 CHAA OCc1ccc(-c2cc(Cl)cc(Cl)c2)nc1 35630063 LMYUDPMZUDMWTI-UHFFFAOYSA-N 254.116 3.548 0 50 CHAA CCCCc1ccc(NC(=O)NCc2cccnc2)cc1 6629205 YPAPJWWKHSVSRA-UHFFFAOYSA-N 283.375 3.746 0 50 CHAA Cc1ccc(-c2cc(C(=O)N(C)C)c3cc(F)ccc3n2)o1 213416028 FVOONNQJLBZZQK-UHFFFAOYSA-N 298.317 3.644 0 50 CHAA CC[C@H](C)[C@H](C)NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 242273651 YERZNMWMTIBPCC-RVWUJTDLSA-N 278.440 3.545 0 50 CHAA Cc1nc2c(C)cccc2cc1C(=O)N(C)Cc1ccoc1 426730239 ADETYGZEKLTTDK-UHFFFAOYSA-N 294.354 3.717 0 50 CHAA CN(C(=O)Nc1ccc2[nH]ccc2c1)C1CCSCC1 95515144 WKLWEBJZXYMDCA-UHFFFAOYSA-N 289.404 3.527 0 50 CHAA Cc1ccc(F)c(CN2CCCC3(CCOCC3)C2)c1F 97522055 DDNHHSCQGJLKGU-UHFFFAOYSA-N 295.373 3.666 0 50 CHAA COc1cc(F)ccc1-c1coc2ccc(O)cc12 252487014 HQLFKDXASNVGEI-UHFFFAOYSA-N 258.248 3.953 0 50 CHAA Nc1cc(Br)c(OC(F)(F)F)cc1Cl 263623999 MMQBYNTZNDVCRN-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)Nc1c(C)cccc1OC 299797632 OWAPCVXURINOOZ-CQSZACIVSA-N 288.391 3.966 0 50 CHAA O=C(c1ccc(OCc2ccsc2)cc1)N1CCCC1 585137241 OALKYEIRGOEOJC-UHFFFAOYSA-N 287.384 3.563 0 50 CHAA COC(=O)Nc1cccc(N[C@@H]2CCCSCC2)c1 585093595 JIXOXTIKNVARFH-LLVKDONJSA-N 280.393 3.563 0 50 CHAA O=C(NC1CCC(c2ccccc2)CC1)c1ccco1 877358 PFMSCACDPAHSJL-UHFFFAOYSA-N 269.344 3.736 0 50 CHAA CCCN1CCC(Nc2ccc(SC)cc2)CC1 4981557 XVBFDNSINBIEEB-UHFFFAOYSA-N 264.438 3.695 0 50 CHAA CC[C@]12C[C@H]1CN(C(=O)c1cccc3cc(C)oc13)C2 1800410717 AGRWCXDOPAKVMM-SUMWQHHRSA-N 269.344 3.613 0 50 CHAA COc1cc(CSCC[C@H]2CC[C@@H](C)O2)ncc1C 1875298462 BGSFPZDEUNYWSJ-TZMCWYRMSA-N 281.421 3.589 0 50 CHAA CC(=O)Nc1ccc(C(=O)c2cc3ccccc3o2)cc1 12389019 JSRCJLBMWNBFBR-UHFFFAOYSA-N 279.295 3.622 0 50 CHAA O=c1ccc2c(o1)/C(=C/C=C(Cl)Cl)CCC2 12653787 TXIZUPRKXYUHNR-XBXARRHUSA-N 257.116 3.679 0 50 CHAA biogenic C[C@@H](CN1CCN(Cc2ccccc2)CC1)c1ccccc1 19849846 RIIITVMIXRZTNP-SFHVURJKSA-N 294.442 3.608 0 50 CHAA Cc1ccc(SCCCN2C[C@@H](C)O[C@H](C)C2)cc1 19989077 IZURCORKMWHCCJ-HUUCEWRRSA-N 279.449 3.586 0 50 CHAA CC[C@H](Nc1ncnc2ccc(C)nc12)c1ccc(C)cn1 1857668332 PFGXLOWALJWITO-ZDUSSCGKSA-N 293.374 3.600 0 50 CHAA Nc1cnccc1CNc1ccc(OC2CCCCC2)cc1 883004789 VBQNIQVHEFRZAL-UHFFFAOYSA-N 297.402 3.987 0 50 CHAA COc1cc(CNc2ccc3c(c2)CCC3)ccc1O 19913694 VUGWYQWBJGCKSZ-UHFFFAOYSA-N 269.344 3.502 0 50 CHAA CCOC(=O)c1cc2cc(OC(F)(F)F)ccc2o1 1775955730 VSPBCKIJXZTQPA-UHFFFAOYSA-N 274.194 3.508 0 50 CHAA C=CC(=O)Nc1cc(-c2ccc(OCCCC)cc2)no1 1775997282 DQNMNGKTDRHGSN-UHFFFAOYSA-N 286.331 3.645 0 50 CHAA CCOc1ccccc1CNCCc1ccccc1F 19871749 BYFQJAKLUKGCKX-UHFFFAOYSA-N 273.351 3.557 0 50 CHAA CC(=O)c1ccc(C(F)(F)F)cc1Br 40435292 HBGXHUPYBNIJTQ-UHFFFAOYSA-N 267.044 3.671 0 50 CHAA in-vitro NCCCCCNC1(c2ccccc2)CCCCC1 38678629 OKTBCPWVSCKWIW-UHFFFAOYSA-N 260.425 3.565 0 50 CHAA in-vitro Oc1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1 1857797766 NLMLXXKTJTVLSU-UHFFFAOYSA-N 281.290 3.732 0 50 CHAA O=C1CSc2nc(-c3ccccc3)c(-c3ccccc3)n21 173301 HTVCSGZJKQCROL-UHFFFAOYSA-N 292.363 3.963 0 50 CHAA O=C(NCc1ccco1)Nc1c(Cl)cccc1Cl 395466 PPTPASSZFVKIKJ-UHFFFAOYSA-N 285.130 3.908 0 50 CHAA CCc1nc2ccccc2n1C[C@H]1CC1(Cl)Cl 462399 UJZAGOWJNGCRRQ-SECBINFHSA-N 269.175 3.793 0 50 CHAA CCCC(=O)NC(=S)Nc1ccccc1[C@@H](C)CC 464846 PLNIWSXSBZBCLY-NSHDSACASA-N 278.421 3.813 0 50 CHAA CCOc1ccc(OCCOc2ccc(F)cc2)cc1 2994721 WMUXYRYGSYMQNW-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA CCOC(=O)/C=C(C)\C=C\c1c[nH]c2ccccc12 4863138 ZQHPVJWRNLWQIB-ZLNDROGTSA-N 255.317 3.691 0 50 CHAA COc1cccc(NC(=O)CCc2ccc(C)cc2)c1 6702587 DPHMNQSMRGXMGQ-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1ccc2nc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)sc2c1 101082027 XFGAHBKYMOWPIP-SRVKXCTJSA-N 286.400 3.979 0 50 CHAA CC[C@H]1CCCN1C(=O)CCn1c(C)cc2ccccc21 55357807 QFJKVZFZVSMDNR-INIZCTEOSA-N 284.403 3.741 0 50 CHAA C[C@@H]1C[C@@H](C)CN([C@H](C)c2nnc(-c3cccs3)o2)C1 225132463 CTFVTRWWEXZJPZ-IJLUTSLNSA-N 291.420 3.837 0 50 CHAA c1ccc(C[C@H](Nc2ncccn2)c2ccccc2)cc1 22034770 ZTOOLOWLLZZAQM-KRWDZBQOSA-N 275.355 3.873 0 50 CHAA CCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2C)on1 64985058 GRJLFQKRMOAUJM-OAHLLOKOSA-N 299.374 3.914 0 50 CHAA COc1ccc(COCCC(C)(C)/C=C\C(C)=O)cc1 43763464 KXSHABOBGRWYAP-KTKRTIGZSA-N 276.376 3.773 0 50 CHAA CC(C)c1ccc(CNCc2ccccc2C(=O)O)cc1 232772285 OJTNYHYEJNOJEB-UHFFFAOYSA-N 283.371 3.798 0 50 CHAA Cc1ccc(-c2ccccc2C(=O)N(C(C)C)C(C)C)nn1 97547628 LUTKJGUIEDIWDG-UHFFFAOYSA-N 297.402 3.711 0 50 CHAA Oc1c(Cl)cc(Br)cc1C(F)(F)F 90413790 IJRWMQHKKATCDQ-UHFFFAOYSA-N 275.451 3.827 0 50 CHAA in-vitro c1cc2cc(CN3CC(C4CCCC4)C3)ccc2cn1 656729896 SXELINKZBFIFCJ-UHFFFAOYSA-N 266.388 3.857 0 50 CHAA CCc1cc(OCCNCc2ccco2)ccc1Cl 3001941 SYQDOWSLYHCIAT-UHFFFAOYSA-N 279.767 3.664 0 50 CHAA CNC(=O)c1cc(-c2cc(C)c(O)cc2F)ccc1Cl 1772708674 FCQIEPVEJUKQEC-UHFFFAOYSA-N 293.725 3.520 0 50 CHAA Cc1cc(OC2CCCCC2)nc(-c2ccccc2O)n1 13130624 IXSUBNKAZFHJJH-UHFFFAOYSA-N 284.359 3.869 0 50 CHAA C[C@@H]1CN(C2CCCCC2)CC[C@@]1(O)c1ccccc1 16310270 HAAVQZPZYWUDMD-QAPCUYQASA-N 273.420 3.549 0 50 CHAA O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 352242 JHLATFKKYWPLEJ-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA in-vitro O=C(O)Cc1cccc(-c2ccc(F)cc2Cl)c1 313568245 ZIMUTQIAFUAUCP-UHFFFAOYSA-N 264.683 3.773 0 50 CHAA Cc1nc2ccccc2nc1NC[C@@H]1CCC(F)(F)C1 485419297 XSCCXQSQAHNQOL-LLVKDONJSA-N 277.318 3.786 0 50 CHAA C[C@@]12OC3(CCCCC3)[C@@](C)(OC13CCCCC3)O2 61880 NZCCQNTZOZYXFU-ZIAGYGMSSA-N 266.381 3.902 0 50 CHAA Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=CCCCC[C@@H]12 17819876 RNYCSAMRETXICK-SQWLQELKSA-N 255.361 3.926 0 50 CHAA aggregator CCCC[C@H](N)C(=O)Nc1cc(-c2ccncc2)ccc1C 2325753963 BYWXGOIOZRTQHA-INIZCTEOSA-N 297.402 3.513 0 50 CHAA CC(=O)c1nnn(C2CCCCC2)c1NC1CCCCC1 27910 GYIYGYKUXNZAOJ-UHFFFAOYSA-N 290.411 3.731 0 50 CHAA CCOC(=O)c1cc(C)n(CCc2ccccc2)c1C 221469 GTCXPJMNEVMKOO-UHFFFAOYSA-N 271.360 3.524 0 50 CHAA O=C(Nc1ccc2ccccc2c1)Nc1ccccn1 295297 OGPFUIVGUARMKB-UHFFFAOYSA-N 263.300 3.879 0 50 CHAA CC(C)N(C(=O)NCc1ccccc1)C1CCCCC1 397437 VNYANOHXJLAKTI-UHFFFAOYSA-N 274.408 3.939 0 50 CHAA O=C(NCc1cccs1)c1cccc2ccccc12 476120 VVKLNUNDYDSKDZ-UHFFFAOYSA-N 267.353 3.831 0 50 CHAA CCN(CC)c1ccc(C=O)c(OCc2ccccc2)c1 619364 SHLWAEUNKOVQMZ-UHFFFAOYSA-N 283.371 3.924 0 50 CHAA COc1ccc(-c2ccccn2)cc1Br 2563849 LYSIPJHKCFWZRU-UHFFFAOYSA-N 264.122 3.520 0 50 CHAA CCOc1ccccc1CNCCc1c[nH]c2ccccc12 4488631 HDVBXBQHKIFIPF-UHFFFAOYSA-N 294.398 3.899 0 50 CHAA COc1ccc([N+]2=NN(c3ccc(C)cc3)CC2)cc1 4823030 WQNADHKLXSHRRW-UHFFFAOYSA-N 268.340 3.535 0 50 CHAA CC(=O)c1sc(N2CCCc3ccccc32)nc1C 4842916 PBOUXLAJCVVWOM-UHFFFAOYSA-N 272.373 3.738 0 50 CHAA CCCCN(C(=O)c1ccc2c(c1)OCO2)c1ccccc1 4857828 FUTLTBXSZUDMMH-UHFFFAOYSA-N 297.354 3.862 0 50 CHAA COc1cccc([C@H](C)NC(=O)c2csc(C)c2)c1 6740983 ADOQRYSAVIPNTR-NSHDSACASA-N 275.373 3.556 0 50 CHAA C[C@@H](c1ccc(-c2nc3ccccc3[nH]2)cc1)N(C)C 55326727 CVNNZTGCDQHKLC-LBPRGKRZSA-N 265.360 3.853 0 50 CHAA Nc1nc(-c2ccc(-c3ccccc3CO)cc2)cs1 67771108 XVXFCZLHSMIZOQ-UHFFFAOYSA-N 282.368 3.552 0 50 CHAA Cc1nc2ccccc2n1CCCN1CCCC[C@H]1C 20857522 PAENHBPIMHCBDP-CQSZACIVSA-N 271.408 3.609 0 50 CHAA O=Cc1cccnc1Sc1ccc(Br)cc1 168674 QVQRRCCPMMPHGS-UHFFFAOYSA-N 294.173 3.808 0 50 CHAA CCc1ccc([C@H]2C[C@H](C(F)F)n3nccc3N2)cc1 2784986 HJRNFCBDDVTUEI-CHWSQXEVSA-N 277.318 3.809 0 50 CHAA CCOc1ccc(CN2CC[C@H]2c2ccc(F)cc2)cn1 215746867 ZOKVIXRXNJZNOD-INIZCTEOSA-N 286.350 3.566 0 50 CHAA CCn1nc(C)c(CN2CCCC[C@@H]2c2ccccn2)c1C 72125266 QNPDWVMUFFNFQX-GOSISDBHSA-N 298.434 3.642 0 50 CHAA Fc1ccc(OCC(F)(F)F)cc1Br 137560801 NEKCXSBTWPBPLM-UHFFFAOYSA-N 273.023 3.529 0 50 CHAA Cc1ccc(-c2nn(-c3cccc(C)c3)cc2C=O)cc1 44672176 RFPCVEHDIASNMF-UHFFFAOYSA-N 276.339 3.969 0 50 CHAA CC(C)Oc1cc(F)cc(-c2cc(C3CC3)ncn2)c1 97775966 PZJLKXCWTOBCMV-UHFFFAOYSA-N 272.323 3.947 0 50 CHAA CCNCCO[C@@H](c1ccccc1)c1ccc(C)cc1 96027136 HEURDLNVCKKRQX-SFHVURJKSA-N 269.388 3.711 0 50 CHAA CN(Cc1ccc2cc(O)ccc2c1)C[C@H]1CCCCO1 97463649 NAXKMAZDUFRXPU-GOSISDBHSA-N 285.387 3.546 0 50 CHAA Cc1ncsc1CN1CCC2(CCc3ccccc32)CC1 670464634 MHYNSUVNKLWCSM-UHFFFAOYSA-N 298.455 3.932 0 50 CHAA Cc1nc(CC(C)C)c(C(=O)Nc2cccnc2C)s1 268041412 KQCTYTIXVPIZMV-UHFFFAOYSA-N 289.404 3.606 0 50 CHAA COc1ccc(Cl)cc1-c1nc(C)ccc1OC 952983884 XOQNKQNXTBFJEH-UHFFFAOYSA-N 263.724 3.728 0 50 CHAA COc1ccc(CC[S@@](=O)[C@@H](C)c2cccs2)cc1 170610986 ZXHYIAWSICHEBD-HXPMCKFVSA-N 294.441 3.809 0 50 CHAA C[C@@H]1CCC[C@@H](C)N(C(=O)CC2CCCCC2)C1 170638694 ZDBPECIHJJYRFF-ZIAGYGMSSA-N 251.414 3.994 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1 184824 UZNNRGIMOQWKCN-ZDUSSCGKSA-N 254.333 3.878 0 50 CHAA CC(C)Sc1nnc(NC(=O)[C@@H]2CC23CCCC3)s1 1506423431 IKQBVKODNWONDH-VIFPVBQESA-N 297.449 3.557 0 50 CHAA CCc1ccc(CN2CCCC[C@@H]2c2nccs2)nc1 215197330 SLFGEBBQLKJHFY-OAHLLOKOSA-N 287.432 3.828 0 50 CHAA CCCCn1nc(C)cc1NC(=O)c1sccc1C 1506408399 RXTFGVDXWSANIG-UHFFFAOYSA-N 277.393 3.614 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)NC1CCCCC1 474291 ZSLHEZNAFRAOMD-MDZDMXLPSA-N 281.758 3.941 0 50 CHAA Cc1cccc(C)c1NC(=S)NCc1ccccc1 13571393 KELBTDZOUHKALA-UHFFFAOYSA-N 270.401 3.790 0 50 CHAA CC1CCN(C(=O)c2csc3c2CC[C@H](C)C3)CC1 16580809 CCLQGYVCMCWLKQ-LBPRGKRZSA-N 277.433 3.745 0 50 CHAA C[C@H]1C[C@H]1CC(=O)Nc1ccc2c(c1)CC(C)(C)C2 2325873436 HJODSDDQSJSVGV-AAEUAGOBSA-N 257.377 3.796 0 50 CHAA CCc1cccc(CC)c1NC(=O)NCc1ccco1 397288 OGYGQYOVLBFOFP-UHFFFAOYSA-N 272.348 3.726 0 50 CHAA COc1ccc(C)cc1NC(=O)c1ccc(C)cc1C 514655 UAGPBFWZLQJVBR-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1F 1066611 NVUYNJSFOGKMBM-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA CCOc1ccc(OCCOc2cccc(C)c2)cc1 2983727 WGPWUWKUONBRTL-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA Oc1ccc(CC2(N3CCCC3)CCCCC2)cc1 4127540 QOOKRZFUKWNTEE-UHFFFAOYSA-N 259.393 3.733 0 50 CHAA Cc1ccccc1CC(=O)Nc1ccc(F)c(Cl)c1 6698685 VPMFIFQXCNFABD-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA O=C(/C=C/c1ccccc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2 105206916 GSSXOQYSFJCOMR-QJLWXRPLSA-N 275.779 3.658 0 50 CHAA CC[C@H](C)N(Cc1cccnc1)Cc1ccc(Cl)nc1 55245051 MUUHWCIPLGKCDS-ZDUSSCGKSA-N 289.810 3.931 0 50 CHAA COC1([C@H](C)Nc2cccc(C(C)C)c2)CCOCC1 453172902 GXWHDBHNAMLABX-AWEZNQCLSA-N 277.408 3.806 0 50 CHAA Fc1c(I)ccc(Cl)c1Cl 96024764 XOOVYHNHQRYCCG-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA CC(=O)c1ccc(NC(=O)N2C[C@@H]3CCC[C@H](C3)C2)cc1 299799314 FOBKGDKNQUNIGW-ZIAGYGMSSA-N 286.375 3.543 0 50 CHAA c1ccc2c(CSC3CCOCC3)nsc2c1 585118234 HVVBLFWXUFPEAW-UHFFFAOYSA-N 265.403 3.709 0 50 CHAA C[C@H](c1cccnc1)N(C)CCCc1ccc2c(c1)CCO2 192638754 WLAAFASTAUJKAT-OAHLLOKOSA-N 296.414 3.642 0 50 CHAA CC(C)C1=N[C@H](Cc2ccccc2)C(=O)Nc2ccccc21 1615058175 LTQGBCNWEKABKI-QGZVFWFLSA-N 292.382 3.695 0 50 CHAA C[C@H](O)C[C@H]1CCCCN1Cc1csc(C(C)(C)C)n1 225728919 GUNBQHLWLFZASS-GXTWGEPZSA-N 296.480 3.566 0 50 CHAA Fc1ccccc1COc1cccc2cccnc12 6703726 TWPCGDOFTSWAOO-UHFFFAOYSA-N 253.276 3.953 0 50 CHAA CC(C)(C)c1ccc(CN2CC[C@@H](O)C[C@@H]2C2CC2)cc1 1772705547 XRYCYWFJLFEGCD-QZTJIDSGSA-N 287.447 3.719 0 50 CHAA Cc1cc(Cl)cc2c(Br)ccnc12 19721426 YREAKKJLXOJDOW-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1 188255 URBCCRQWKDBWFY-UHFFFAOYSA-N 265.312 3.738 0 50 CHAA CSc1ncccc1C(=O)Nc1c[nH]c2ccccc12 19144289 IOWILRMZCKSUNA-UHFFFAOYSA-N 283.356 3.537 0 50 CHAA Cc1nc2cc(-c3ccc(N4CCCC4)nc3)c(F)cc2[nH]1 1875283205 JMZCGSUFZKSWQB-UHFFFAOYSA-N 296.349 3.673 0 50 CHAA Cc1c(C(=O)OCCC(C)(C)C2CC2)nn2c1CCCC2 1875357654 PSRGMURMXCOQFK-UHFFFAOYSA-N 290.407 3.511 0 50 CHAA Fc1ccc(CN2CCCNc3ccccc32)cc1F 147839208 BZPJNKUEZKFLHD-UHFFFAOYSA-N 274.314 3.787 0 50 CHAA Cc1cc([C@H]2CCN(c3ccnc4cnccc34)C2)cs1 2325703746 ZPGKSECCTFDRCC-ZDUSSCGKSA-N 295.411 3.994 0 50 CHAA O=C(Nc1cccc(Cl)c1Cl)c1ccco1 29986 VDABVLGYWVYSBN-UHFFFAOYSA-N 256.088 3.839 0 50 CHAA CCN(Cc1ccccc1)C(=O)[C@H](C)Oc1ccccc1 30565 BZIHXDIDMJTSTP-HNNXBMFYSA-N 283.371 3.503 0 50 CHAA COc1cc(OC)c2c(C)c(C(=O)c3ccccc3)oc2c1 58207 QLDFAKUGHBXLGN-UHFFFAOYSA-N 296.322 3.989 0 50 CHAA Cc1ccccc1CN1C2=NCCCN2c2ccccc21 182198 TUUPIYGCLBCPAD-UHFFFAOYSA-N 277.371 3.581 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1 243150 HEXCXGXJELSYJW-UHFFFAOYSA-N 297.379 3.949 0 50 CHAA COc1ccc([C@H]2SCC(=O)N2c2ccc(C)cc2)cc1 296083 KRLVWIBDHJUQNJ-QGZVFWFLSA-N 299.395 3.782 0 50 CHAA CC(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1 354346 WWWNVDFXVOPVMS-UHFFFAOYSA-N 275.373 3.611 0 50 CHAA CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1 361980 PPZZKSMWIQPOPK-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Nc1cc2c(cc1Br)-c1ccccc1C2 398754 FKCPMPUVXXITID-UHFFFAOYSA-N 260.134 3.603 0 50 CHAA CC(=O)NCCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 2534157 RVCSUGFMHXVKCB-UHFFFAOYSA-N 296.345 3.653 0 50 CHAA COc1ccc(C(=O)N[C@H](C)CCCC(C)C)cc1 2988635 QAJJRYZHGLMMLP-CYBMUJFWSA-N 263.381 3.640 0 50 CHAA c1c2c(c(CCc3c4c(cc5c3CC5)CC4)c3c1CC3)CC2 3132259 ZXRPBENWDQQMDC-UHFFFAOYSA-N 286.418 3.866 0 50 CHAA CC[C@@H](C(=O)Nc1ncc(C)s1)c1ccccc1 3333537 DRARVYPKQUOSGQ-GFCCVEGCSA-N 260.362 3.584 0 50 CHAA O=[S@]1c2ccccc2Nc2cc(C(F)(F)F)ccc21 4733903 VKRTUWUTKOOJRM-LJQANCHMSA-N 283.274 3.929 0 50 CHAA CCOc1cc(C(=O)O)ccc1OCc1ccccc1F 7604006 PIJGLCWNTUMLSO-UHFFFAOYSA-N 290.290 3.502 0 50 CHAA CC[C@H]1CCc2ccccc2N1C(=O)NCc1cccnc1 225450738 RNEHNMNTISFUHI-INIZCTEOSA-N 295.386 3.523 0 50 CHAA CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CC1 67802716 SOZBQPFCWMFVPR-UHFFFAOYSA-N 267.756 3.854 0 50 CHAA C[C@]12CC=CC[C@@]1(C)C2(Br)Br 71785579 QFUHRMFJUAZJSZ-OCAPTIKFSA-N 280.003 3.849 0 50 CHAA CCN(CC)CCNc1ccc(NC(C)=O)c2ccccc12 71771255 MHWVIDBSAFLKFR-UHFFFAOYSA-N 299.418 3.552 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1ccccc1C1CC1 299756699 DRFBGNHTBXHQHK-ZDUSSCGKSA-N 256.349 3.746 0 50 CHAA c1ccc(CN2C[C@@H]3C[C@H](c4ccccc4)[C@H]3C2)cc1 585138538 ZBAUXQDRYYCZQY-OTWHNJEPSA-N 263.384 3.922 0 50 CHAA Cc1ccc(-c2cccc(O)n2)c(-n2nc(C)cc2C)c1 1506399157 ZQAAXWNPMRQIQN-UHFFFAOYSA-N 279.343 3.565 0 50 CHAA O=C(Nc1cnc2ccccc2c1)N1CCCCCC1 4140832 YHXXXRWDJNVKBM-UHFFFAOYSA-N 269.348 3.643 0 50 CHAA O=C(Nc1ccc(F)cc1Cl)c1cccs1 6650681 QLAAHGCYFRCIRP-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nccs1 13330533 YJSYDKKBUKSLAZ-LLVKDONJSA-N 296.779 3.593 0 50 CHAA O=C(Nc1ccccc1Cl)C1C[C@@H]2CCC[C@H](C1)C2=O 14815474 HUIKEMQTGUAGJJ-FOSCPWQOSA-N 291.778 3.674 0 50 CHAA C[n+]1ccc(/C=C/c2c(Cl)cccc2Cl)cc1 19865730 CPOCPAYGOVJKIF-AATRIKPKSA-N 265.163 3.988 0 50 CHAA FC(F)(Oc1ccccc1)c1nnc2n1CCCCCC2 630951046 HHYLMWVYEPWUDI-UHFFFAOYSA-N 293.317 3.523 0 50 CHAA CCCN1CCC(Nc2ccccc2SC)CC1 23549753 KOKRWZVKUGTTPC-UHFFFAOYSA-N 264.438 3.695 0 50 CHAA CC[C@H]1CC[C@@H](C)N(C(=O)c2ccc3ncccc3c2)C1 952845361 AQMCZQZCMFDGJY-KGLIPLIRSA-N 282.387 3.886 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 30914 ZPJILLLPBCBIKC-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA Cc1ccccc1OCC(=O)Nc1cccc2c1CCCC2 299831 VROPMXZDRSFHCS-UHFFFAOYSA-N 295.382 3.891 0 50 CHAA Cc1ccc(CNC(=O)COc2ccc(C(C)C)cc2)cc1 304137 IFXWGNYFOGFFHD-UHFFFAOYSA-N 297.398 3.814 0 50 CHAA CCCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1 366739 AMKCBBVDJCBSLE-UHFFFAOYSA-N 276.361 3.557 0 50 CHAA CCOc1ccccc1OC(=O)Nc1ccccc1F 398567 ODBVAOAEBFYJFF-UHFFFAOYSA-N 275.279 3.835 0 50 CHAA Cc1cc(C)c(CNC(=O)c2ccccc2)cc1C 406294 CLOITRGHYVQBEQ-UHFFFAOYSA-N 253.345 3.542 0 50 CHAA CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1 464512 BXSNMXGWLDQVQS-UHFFFAOYSA-N 282.343 3.533 0 50 CHAA CC(=O)CSc1nc2ccccc2n1-c1ccccc1 1077900 IEGJQQQOGTXGDH-UHFFFAOYSA-N 282.368 3.707 0 50 CHAA CC(C)n1c(-c2ccc(Br)o2)n[nH]c1=S 2569166 OTNORTFRTDBCHR-UHFFFAOYSA-N 288.170 3.544 0 50 CHAA Cc1ccc(NC(=O)COc2ccccc2)cc1Cl 3066216 GZRASLAFPJVREB-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA Cc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12 4386461 QWIIASMIESUKAV-UHFFFAOYSA-N 276.295 3.645 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Cc2ccccc2F)cc1C 6728690 LKBLHJPWJPKSBQ-CQSZACIVSA-N 285.362 3.862 0 50 CHAA CCc1ccccc1NC(=O)CN(C)C[C@H](C)CC(C)C 225626106 DHUUFUYVSXATHV-OAHLLOKOSA-N 290.451 3.802 0 50 CHAA Cc1cc(C(=O)Nc2ccc(Br)cc2)c(C)o1 9910674 VIMNNCATVXRXED-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA Cc1ccc(Oc2ccc(C(=O)O)o2)c(Br)c1 50907575 IYZJQOWMCFVODI-UHFFFAOYSA-N 297.104 3.841 0 50 CHAA CCOC(=O)N1CCC(Nc2cccc(Cl)c2C)CC1 23283246 OZQBDJOPVZXFLH-UHFFFAOYSA-N 296.798 3.681 0 50 CHAA C[C@@H](NCc1cccc2ccccc12)[C@]1(C)CCCO1 252486014 HHDHAHFRPZZKNU-KDOFPFPSSA-N 269.388 3.887 0 50 CHAA Cc1ccc(CN2CCC[C@@H]2c2nccs2)s1 215116665 DCTOGIGQBGHDJE-GFCCVEGCSA-N 264.419 3.850 0 50 CHAA COc1cccnc1CN[C@H](C)c1cc(C)ccc1C 453354151 GYCUVGZBTVXRAU-CQSZACIVSA-N 270.376 3.558 0 50 CHAA CCc1ccc(O)c(C(=O)N2CCC(C(C)(C)C)CC2)c1 604790466 VXIHCQUCAAKLFG-UHFFFAOYSA-N 289.419 3.853 0 50 CHAA CCC[C@@]1(C)CCCN(C(=O)Cc2c(C)noc2Cl)C1 173660817 PYYJKEBZEKIEEK-HNNXBMFYSA-N 298.814 3.608 0 50 CHAA c1c[nH]c(-c2nc(-c3ccncc3)nn2C2CCCCC2)c1 96140060 BHHSRAJNKPAUMW-UHFFFAOYSA-N 293.374 3.840 0 50 CHAA c1coc([C@@H]2CCCN2Cc2noc(C3CCCC3)n2)c1 252481572 COHOZJLYIWXFPW-ZDUSSCGKSA-N 287.363 3.657 0 50 CHAA Cc1cc(Br)cc(C)c1NC(=O)c1ccco1 1208528 XJRWSONXWMGJLA-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccc(CC)cc1 170615381 WUSAZVNUGUENKB-MRXNPFEDSA-N 296.370 3.930 0 50 CHAA COc1cccc2c(N[C@@H](C)c3nccs3)ccnc12 193482760 BHWFOVYYYKEDNP-JTQLQIEISA-N 285.372 3.873 0 50 CHAA COc1ccccc1OCCOc1cccc(Cl)c1 2987094 MPRDACWQTVUMRC-UHFFFAOYSA-N 278.735 3.806 0 50 CHAA COc1ccc(OCCOc2ccc(C)cc2C)cc1 2984830 DLDFDEJKWOZOBT-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA Cc1cc(C)c2nc(C)cc(NC(=O)c3cccnc3)c2c1 12421876 USVBZSVXDUIXPP-UHFFFAOYSA-N 291.354 3.807 0 50 CHAA Cc1c(Cl)cccc1NC(=O)Nc1cccnc1 13281430 RWYKZTBGWAVELH-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA CCCc1cc(C(=O)N2CCCCCC2)cs1 16602337 WMHRCHHRXXSNKU-UHFFFAOYSA-N 251.395 3.717 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccccc2Cl)C1 18122497 FGHSJDKLSWBRLF-LZGDYBNZSA-N 277.795 3.858 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)c1cccs1 304690 PKGCLWKFKFPQLZ-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA Cc1nc(C)c(C)c(-c2ccc3sc(C)nc3c2)n1 1243938272 DMKALVPERJZVSW-UHFFFAOYSA-N 269.373 3.987 0 50 CHAA CC[C@@](C)(OC)C(=O)Nc1ccc(-c2cccnc2)c(C)c1 1775994077 RZFCSDHPJLPAML-GOSISDBHSA-N 298.386 3.811 0 50 CHAA CC(=O)Nc1c(-c2ccccc2)ncn1Cc1ccccc1 2325730272 VXHDPUHGNZDLBO-UHFFFAOYSA-N 291.354 3.557 0 50 CHAA Cc1cc2n[nH]cc2cc1OCc1nc(C2CC2)cs1 2325855274 PYISBLYRDUKABL-UHFFFAOYSA-N 285.372 3.784 0 50 CHAA c1cncc(Oc2ccc(-c3cscn3)cc2)c1 2325855304 RUZZFPCEILWFAQ-UHFFFAOYSA-N 254.314 3.997 0 50 CHAA CC(C)c1cccc([C@@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)c1 2325863225 AXNUJTTTZJSZLN-IIDMSEBBSA-N 299.462 3.931 0 50 CHAA CCN(CC)c1ncnc2c1sc1nc(C)cc(C)c12 159163 WDBQCTHOCRGRPH-UHFFFAOYSA-N 286.404 3.703 0 50 CHAA O=C(NCc1ccccc1Cl)Nc1ccccc1F 398266 HKIIUQZIXLRIMP-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA Cc1cccc2c1[C@@H]1c3ccccc3C(=O)C[C@@H]1CC2=O 402504 FTPLLENJWAQCDR-BLVKFPJESA-N 276.335 3.916 0 50 CHAA CCOC(=O)c1c(C)n(C)c2c1cc(OC)c1ccccc12 445739 WPBSWIURTQIFSY-UHFFFAOYSA-N 297.354 3.825 0 50 CHAA biogenic CCC(=O)Nc1cccc(C(=O)c2ccc(C)c(C)c2)c1 462312 ZCJXXJDCBAIUTD-UHFFFAOYSA-N 281.355 3.883 0 50 CHAA Cc1cccc(-c2nn3c(-c4ccccc4)nnc3s2)c1 525364 VRXNGWSLXUYPFX-UHFFFAOYSA-N 292.367 3.828 0 50 CHAA COc1ccc(C(=O)OCc2cccc(Cl)c2)cc1 618414 RTRWIUZOGDZNEQ-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1 612117 BSDWGNRHMVNAMC-UHFFFAOYSA-N 294.354 3.874 0 50 CHAA c1ccc(-n2nnnc2Oc2ccc3ccccc3c2)cc1 1228243 QELOYSAGGLSUKS-UHFFFAOYSA-N 288.310 3.608 0 50 CHAA CCC(=O)c1ccccc1OCCCCNC1CCCC1 2845345 JYUAAUPLLDQCCW-UHFFFAOYSA-N 289.419 3.971 0 50 CHAA CC[C@@H](C)NCCOc1cc(Cl)ccc1Cl 4914002 LNLAZEVSEAUBNM-SECBINFHSA-N 262.180 3.760 0 50 CHAA Clc1cccc(OCc2nc(-c3ccccc3)no2)c1 6701531 JRAZGYXLBFYWNL-UHFFFAOYSA-N 286.718 3.969 0 50 CHAA CC(C)NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 6747668 SZGCEZNHRYQMNM-CQSZACIVSA-N 283.371 3.646 0 50 CHAA CC(C)(C)OC(=O)N1CCc2ccc(Br)cc21 26894145 GZRAIVDYVLYXJQ-UHFFFAOYSA-N 298.180 3.747 0 50 CHAA COc1cccc(SCC(=O)c2ccccc2)c1OC 1431452 RDAYTFOHPHOYJA-UHFFFAOYSA-N 288.368 3.679 0 50 CHAA CCc1ccc(OCc2ccc(C(=O)NC(C)C)cc2)cc1 2764224 CUEASVJQWQBBJY-UHFFFAOYSA-N 297.398 3.966 0 50 CHAA Cc1ccc(OCC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1 2763964 IJCHAUYFUDZDHM-INIZCTEOSA-N 297.398 3.868 0 50 CHAA CC(C)c1nccn1Cc1cccc(CN2CCCC2)c1 72147121 OCSVOHSEFJTBJP-UHFFFAOYSA-N 283.419 3.651 0 50 CHAA O=C(O)CCCCCCOc1ccc(Cl)cc1 32109218 ILDVLQJVCVDEMO-UHFFFAOYSA-N 256.729 3.754 0 50 CHAA O=C(CCc1ccccc1)[C@H]1CCCN(Cc2ccco2)C1 72411277 DTGDSCGZFTURSC-KRWDZBQOSA-N 297.398 3.694 0 50 CHAA O=C(NCC1=CCCCC1)c1ccc([C@H]2CCCO2)s1 91535272 TYBZOQRDGQNXQZ-CYBMUJFWSA-N 291.416 3.830 0 50 CHAA O=C(O)CCCCN1Cc2ccccc2-c2ccccc2C1 181553406 ZYSYNKCZFXZZKL-UHFFFAOYSA-N 295.382 3.924 0 50 CHAA Cc1ccc(OCCN(C)C2CCSCC2)c(C)c1 244774241 PQHJEJBGNORWEK-UHFFFAOYSA-N 279.449 3.510 0 50 CHAA CC(C)c1cccc(C(=O)N(C)c2ccc(F)cn2)c1 622880181 NRCANTPTDHLMPW-UHFFFAOYSA-N 272.323 3.621 0 50 CHAA Cc1ccc(-c2ccc([C@H]3COCCN3)cc2)cc1C 629733298 NGBWWJWIFRXFLS-GOSISDBHSA-N 267.372 3.631 0 50 CHAA CN(Cc1ccc(F)c(F)c1)C(=O)C1CCC2(CC1)CC2 665969786 BBYKJLFBSJGPPD-UHFFFAOYSA-N 293.357 3.894 0 50 CHAA CN(Cc1cccc2ccccc12)c1ccccc1CO 1646443344 WFMNWKOFAZVYED-UHFFFAOYSA-N 277.367 3.969 0 50 CHAA O=C(c1cnsc1)N1CCC[C@@H](c2ccccc2)CC1 1857691410 JWKFBVJWLLHZEV-CQSZACIVSA-N 286.400 3.553 0 50 CHAA CCC(CC)N(C)C(=O)[C@H](OC)c1ccccc1Cl 1875347224 ROSMAQMNSZLFJF-CQSZACIVSA-N 283.799 3.675 0 50 CHAA Nc1cc(Cl)c(C(F)(F)F)cc1Br 40564690 NUSMLYKXERNHEB-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA in-vitro Cc1cc(C(F)(F)F)cc(-c2cccc(O)c2)n1 67774280 DCTBEGSBZFXFLT-UHFFFAOYSA-N 253.223 3.781 0 50 CHAA COc1ccc(C(=O)N2CCC[C@H](c3ccccc3)C2)cc1 177772 CBNDGRJUTNDINR-KRWDZBQOSA-N 295.382 3.715 0 50 CHAA O[C@H]1CCc2cc(-c3cccc4cnccc34)ccc2C1 2325854997 CVPBOAAJZBPIOV-KRWDZBQOSA-N 275.351 3.751 0 50 CHAA CCc1cccc(C)c1NC(=O)Cc1cccs1 30811 IFRPWXUHXCYKPT-UHFFFAOYSA-N 259.374 3.800 0 50 CHAA Cc1cc2occ(Br)c(=O)c2cc1Cl 57959 BICIBGQLPWNJLT-UHFFFAOYSA-N 273.513 3.517 0 50 CHAA biogenic,in-vitro CSc1nnc(-c2ccccc2)n1-c1ccccc1 124796 PAKRAHUFFMXUFR-UHFFFAOYSA-N 267.357 3.656 0 50 CHAA CCc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 241744 XLAJPSBESDKJHJ-UHFFFAOYSA-N 295.791 3.703 0 50 CHAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1C 299798 IUIBQXIYGKBEJT-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA Cc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 331249 MXDYVPQMNPCHPP-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA Cc1occc1C(=O)Nc1cccc2ccccc12 446271 WBDRUIASTAIQBB-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA CCCN(CC1CC1)C1CCN(Cc2ccccc2)CC1 757093 OSOPVXUJSREBNR-UHFFFAOYSA-N 286.463 3.773 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(F)cc2F)cc1C 3561538 RJKFDGJHHNECGK-UHFFFAOYSA-N 275.298 3.763 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2C=O)cc1F 3675812 KWHSSVPDXSVLJW-UHFFFAOYSA-N 269.275 3.795 0 50 CHAA C[C@H](Nc1cc(=O)oc2ccccc12)c1ccccc1 4487881 HCWCAMYVZIHBOG-LBPRGKRZSA-N 265.312 3.966 0 50 CHAA CC[C@H](Oc1cccc(C)c1)C(=O)NCc1cccs1 6698097 ZOPOFAVKPGLOGP-HNNXBMFYSA-N 289.400 3.530 0 50 CHAA Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(F)c1 7265146 UKFLHXNPZOPAQK-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1 8731167 ONAOYLIDWZWIIL-UHFFFAOYSA-N 294.442 3.688 0 50 CHAA CC(C)n1ccc(NC(=O)N(C)[C@@H](C)c2cccs2)n1 280551804 RDSZCSXLQRVJBG-NSHDSACASA-N 292.408 3.750 0 50 CHAA CCN(CCOc1c(C)cccc1C)Cc1nccs1 55071627 AQKVFJWKGLWNLJ-UHFFFAOYSA-N 290.432 3.661 0 50 CHAA Cc1cc(C(=O)N2CCC3(CCCC3)C2)ccc1F 173732527 DNNVZGOVWUYNCZ-UHFFFAOYSA-N 261.340 3.540 0 50 CHAA CCn1c([C@@H]2C[C@H]2c2ccc(Cl)cc2)n[nH]c1=S 2791565 XQXSDEDZHJIUCK-WDEREUQCSA-N 279.796 3.885 0 50 CHAA O=C1c2ccccc2CN1C12CC3CC(CC(C3)C1)C2 4651961 FWXLZNDTOKKKMM-UHFFFAOYSA-N 267.372 3.611 0 50 CHAA Cc1cc(NC(=O)N[C@@H]2C[C@H]2Cc2ccccc2)ccc1F 438000449 PXMAULDEKXCHNA-RHSMWYFYSA-N 298.361 3.887 0 50 CHAA Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1c(F)ccc(F)c1F 216220315 IHSNSLZIDQEPSS-SNVBAGLBSA-N 297.324 3.637 0 50 CHAA CCCc1cncnc1-c1cccc([C@@H](C)OC)c1 426405184 SMZBUUCULJZAAG-GFCCVEGCSA-N 256.349 3.804 0 50 CHAA CCCc1ncc(-c2ccc(OC)c3ncccc23)[nH]1 426529280 LFJRXVHAASYEIS-UHFFFAOYSA-N 267.332 3.586 0 50 CHAA CC(C)n1cccc1C(=O)N1CCCC[C@H]1c1ccccn1 221266576 LVZGYOVMOOVANC-INIZCTEOSA-N 297.402 3.831 0 50 CHAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)c(-c2ccccc2)o1 96147833 ARCDGZZYQDTCER-CYBMUJFWSA-N 296.326 3.809 0 50 CHAA Cc1nc2ccc(C(=O)Nc3ccc4[nH]ccc4c3)cc2[nH]1 252486258 HKJKQWVGZGJMFS-UHFFFAOYSA-N 290.326 3.605 0 50 CHAA C[C@H]1CC[C@H](C(=O)Nc2ccnn2C2CCCC2)CC1 257372001 PJWULSARIKLYQR-JOCQHMNTSA-N 275.396 3.763 0 50 CHAA COC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2172100 TWJHTKMFVNCGMG-UHFFFAOYSA-N 253.607 3.537 0 50 CHAA CO[C@H](C)[C@H](C)NCc1ccc(-c2cccc(F)c2C)o1 170087974 DLYLPOIEHIYJGC-QWHCGFSZSA-N 291.366 3.907 0 50 CHAA C[C@H](CCO)SCc1cc(Cl)nc(C(F)(F)F)c1 1616035319 XGKYXDCROCZTGD-SSDOTTSWSA-N 299.745 3.758 0 50 CHAA Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1 263648 HYELQMPJDIFTKU-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1cccc(F)c1 449935 FTVBPWCBCSHTEN-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA COc1ccc(CC[C@@H](C)NCc2csc(C)n2)cc1 41010556 MWFUOCWZZCAKRS-GFCCVEGCSA-N 290.432 3.571 0 50 CHAA COc1ccc([C@@H](C)N(C)CCOCc2ccccc2)cc1 682078143 VEXKXMVPVCLFHD-MRXNPFEDSA-N 299.414 3.905 0 50 CHAA C[C@H](O)c1nc2ccccc2n1CCCOc1ccccc1 12383964 LSVPRYVUYUWUNV-AWEZNQCLSA-N 296.370 3.559 0 50 CHAA O=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1 177730 KBAKFQWFCALQPM-UHFFFAOYSA-N 283.346 3.804 0 50 CHAA CC(C)=CCOc1ccc2c3c(c(=O)oc2c1)CCC3 200898 SJQOWWXLACLBRP-UHFFFAOYSA-N 270.328 3.627 0 50 CHAA biogenic CC(=O)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1 266021 JUUYJCCFMOKJNE-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA Cc1ccc(SCc2nc(-c3cccnc3)no2)cc1 615809 OAGGHKTZJVPDPR-UHFFFAOYSA-N 283.356 3.732 0 50 CHAA COc1ccccc1-c1nc(-c2cccc(C)c2)no1 2890892 OQWLLCHAISGPKT-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1 6715499 PIZNSDUDDWGPBN-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA Cc1nc2c(Cl)cccc2c(O)c1CN1CCCCC1 8700844 GSJMLMQMOQLUHT-UHFFFAOYSA-N 290.794 3.888 0 50 CHAA Cc1ccc2c(NC(=O)C(C)(C)C)c(C)ccc2n1 67630347 MRAIASPQCACTOY-UHFFFAOYSA-N 256.349 3.836 0 50 CHAA Cc1cc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)ccc1O 232385740 AHEJUKPHCCAZOG-HNNXBMFYSA-N 289.419 3.989 0 50 CHAA CCN(C(=S)NCc1ccccc1)C1CCCCC1 109224 FUDHHEKFZIQTPU-UHFFFAOYSA-N 276.449 3.716 0 50 CHAA CCCc1ccc(S(=O)(=O)N2CCCC[C@H]2CC)cc1 1460463 UOOPKYVOLQNGJM-OAHLLOKOSA-N 295.448 3.592 0 50 CHAA Cc1cc(C)n(-c2cc(Cl)ccc2-c2cnccn2)n1 32587316 JLVAZSWTZVRDGK-UHFFFAOYSA-N 284.750 3.600 0 50 CHAA O=C1c2ccccc2OC[C@@]12C[C@@H]2c1ccccc1F 4060873 CYKIHQSGMPJTDU-CXAGYDPISA-N 268.287 3.575 0 50 CHAA Cc1c(C)c(N(C)C)c(C)c(C)c1Br 7023262 ORXQWZWZOYNSTH-UHFFFAOYSA-N 256.187 3.749 0 50 CHAA CNc1c(C(=O)c2ccccc2)oc2ccccc12 34435815 QDMQCUCBTWSZRV-UHFFFAOYSA-N 251.285 3.706 0 50 CHAA CC1(C)C=C(Br)C2(C1)SCCS2 45072062 KLAQCDLWGNPFIZ-UHFFFAOYSA-N 265.241 3.871 0 50 CHAA C[C@H](NCc1ccccn1)c1cccc(C2CC2)c1 293735178 NDTLPLXZRLJTMX-ZDUSSCGKSA-N 252.361 3.810 0 50 CHAA CC1CCN(c2cc(F)cc(Br)c2)CC1 145295931 ORNNWDCQBUKMFN-UHFFFAOYSA-N 272.161 3.825 0 50 CHAA CCCCCCOc1ccc(-c2nc3c([nH]2)CCNC3)cc1 97334240 SJFAEWBBCLBDJN-UHFFFAOYSA-N 299.418 3.682 0 50 CHAA CC(=O)OCc1cc(Br)ccc1C(F)(F)F 604221803 LJHHUQBKFVPPJV-UHFFFAOYSA-N 297.070 3.531 0 50 CHAA CCc1ccc(CN(C)C(=O)NC2(CC)CCCC2)nc1 584899305 FXGNTDXXRMNXHT-UHFFFAOYSA-N 289.423 3.508 0 50 CHAA C[C@@H]1C[C@@H](C)CN(CCC(=O)Nc2ccccc2Cl)C1 176528 MHSVFLHMGULLSY-CHWSQXEVSA-N 294.826 3.647 0 50 CHAA C=Cc1cccc(CN2CCN(C(C)C)[C@H](CC)C2)c1 1506404521 DYTPLPJWTOSETI-GOSISDBHSA-N 272.436 3.634 0 50 CHAA Cc1cc(N2C[C@H](C)O[C@H](C)C2)nc2cc3c(cc12)CCC3 1529111482 ZDLXFIJPMICYBR-OKILXGFUSA-N 296.414 3.646 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cccc(Cl)c1 227222244 JSTMSRZLHGFHHD-SNPRPXQTSA-N 293.794 3.558 0 50 CHAA CC1=C(CCN2C[C@H]3C[C@H](O)C[C@H]3C2)C(C)(C)CCC1 1800411998 SZYSLAMPVIVDOZ-ZSHCYNCHSA-N 277.452 3.606 0 50 CHAA CC(C)(C)c1cccc(I)c1 2383447 DZOSRDFXDIXEEL-UHFFFAOYSA-N 260.118 3.589 0 50 CHAA in-vitro CCOc1ccccc1C[C@H]1C(=O)Nc2ccc(C)cc21 15017350 LUTMUVCJEABKMB-OAHLLOKOSA-N 281.355 3.672 0 50 CHAA C[C@@H](c1nccs1)N(C)Cc1cccc(-c2cn[nH]c2)c1 19740847 ILSGVTFKPHBMNA-LBPRGKRZSA-N 298.415 3.726 0 50 CHAA C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(Cl)cc1Cl 19771277 GMBQVXMEPMJXFC-IAQYHMDHSA-N 299.245 3.662 0 50 CHAA O=[PH](OCc1ccccc1)OCc1ccccc1 150339094 MIBXHGZAARWAGI-UHFFFAOYSA-N 262.245 3.810 0 50 CHAA in-vitro Cc1ccc2c(C=O)cn(C(=O)OC(C)(C)C)c2c1 2563721 OMUFPIBMLHSVAQ-UHFFFAOYSA-N 259.305 3.545 0 50 CHAA in-vitro C[C@H]1CCCC[C@@]1(C)NC(=O)c1ccc2c(c1O)CCC2 1875357371 DVKLJKFMQXAPTG-KPZWWZAWSA-N 287.403 3.580 0 50 CHAA CCC[C@H](C)N(C)C(=O)[C@H](OC)c1ccccc1Cl 1875347736 WVSXAXLVIRAGHN-SMDDNHRTSA-N 283.799 3.675 0 50 CHAA C[C@H](c1cccnc1)N(C)Cc1cnc(C2CC2)s1 195561924 AMBBUUXTMLFMNK-LLVKDONJSA-N 273.405 3.609 0 50 CHAA CN(CCC(=O)c1ccc(Cl)cc1)CCC1CC1 310936330 IOOLZOLAMMEZHP-UHFFFAOYSA-N 265.784 3.645 0 50 CHAA CCCN(CC1CC1)C(=S)Nc1ccccc1OC 112107 VPDWJDMHELKWDS-UHFFFAOYSA-N 278.421 3.514 0 50 CHAA O=C1C[C@H](c2ccc(Cl)cc2)c2sccc2N1 12429135 RPAWZMIMTDYBSE-SNVBAGLBSA-N 263.749 3.876 0 50 CHAA Cc1cnnc(-c2ccccc2OCC(C)C)c1C 2100540764 OYUGQFKPGUPFCE-UHFFFAOYSA-N 256.349 3.795 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc(C)cc1 128773 CHLNUGWGDFQYNR-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CCCn1c(NC(=O)C2CCCCC2)nc2ccccc21 302202 XBSHBYKSQNFIMZ-UHFFFAOYSA-N 285.391 3.965 0 50 CHAA CSc1ccc(NC(=O)Nc2ncccc2C)cc1 398772 BMIPTWBNUJPWCN-UHFFFAOYSA-N 273.361 3.756 0 50 CHAA COc1ccc(-c2noc(-c3ccccc3C)n2)cc1 455293 PKRMXQXLZOSJMU-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA CCn1ncc(-c2cccc(C(=O)N3CCCCC3)c2)c1C 2356157572 LYABQJQTHZBRQL-UHFFFAOYSA-N 297.402 3.505 0 50 CHAA CCC(=O)Oc1c(-c2ccccc2)oc2ccccc2c1=O 2888496 QKCKIZVFLBHINZ-UHFFFAOYSA-N 294.306 3.775 0 50 CHAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)O)c1Cl 4682322 FQHIEEUNXXZOGU-UHFFFAOYSA-N 283.538 3.727 0 50 CHAA CCOc1ccc(CNCc2ccc(C)cc2)cc1 4842593 VAIPLNDPGWDLDW-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA Cc1cccnc1[C@@H]1CCC[C@H](NCc2c(C)noc2C)C1 281197131 JZFOMYFQBUNDST-CVEARBPZSA-N 299.418 3.811 0 50 CHAA CCC[C@@H](NC(=O)CC[C@H]1CCCCO1)c1ccccc1 171826859 SFVZRHPQVCEKTB-IAGOWNOFSA-N 289.419 3.993 0 50 CHAA COc1ccc(CNc2cc(C)ccc2C)cc1OC 263368 OYRADOBWNIEMFH-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA C[C@@H](SC1CCOCC1)c1nccn1-c1ccccc1 286438605 HURWXMUYBDECGM-CYBMUJFWSA-N 288.416 3.846 0 50 CHAA Fc1cc(F)c2c(Br)c(Cl)cnc2c1 41702014 XZKTUMXDHHNZSC-UHFFFAOYSA-N 278.483 3.929 0 50 CHAA in-vitro CCOC(=O)c1ccc(OC(F)F)c(Cl)c1Cl 263624975 VRQIPTVRXVTYKL-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Cc1cc(OCC(=O)O)c(C(C)C)cc1-c1ccc(N)cc1 534578910 KOEGUUVBIJNNIN-UHFFFAOYSA-N 299.370 3.831 0 50 CHAA CC(C)[C@@H](C(=O)Nc1cccc2ncccc12)n1cccc1 575444057 YPFZKGDMYASAJC-KRWDZBQOSA-N 293.370 3.872 0 50 CHAA Fc1ccc(N2CC[C@@H](CNC3CCCCC3)C2)cc1 76354830 APFAZYWVQOPFRS-AWEZNQCLSA-N 276.399 3.574 0 50 CHAA Cc1noc(C)c1Cc1nc(C2C[C@@H](C)C[C@H](C)C2)no1 273981308 KYOIBCUBVKNMBB-UWVGGRQHSA-N 289.379 3.805 0 50 CHAA Cc1cc(-c2ncccc2NC(=O)N[C@@H]2C[C@@H]2C)cs1 189195597 YPJVTNABRWHVAA-TVQRCGJNSA-N 287.388 3.648 0 50 CHAA Cc1cnc(CN(CCC2=CCCCC2)CC2CC2)cn1 1506415779 PZUIACTVTYQQHQ-UHFFFAOYSA-N 285.435 3.888 0 50 CHAA COc1ccc(C(=O)c2cccc(Br)c2)cc1 2242938 VIRBFLHMELPKFP-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA in-vitro CC[C@]12C[C@@H]1CN(C(=O)c1ccccc1C(F)(F)F)C2 1772813212 VKUANOCQKUEAJM-QMTHXVAHSA-N 283.293 3.578 0 50 CHAA O=C(O)c1cccc(-c2ccc(CNCc3ccco3)o2)c1 13686544 NQGROCWFFOVQCZ-UHFFFAOYSA-N 297.310 3.528 0 50 CHAA COc1ccc(C(=O)c2ccc(C)cc2)c(OB(F)F)c1 169806140 RAWZBHFJBKHFQI-UHFFFAOYSA-N 290.074 3.537 0 50 CHAA CC1(C)CC[C@@H](N2CCC(O)(c3ccccc3)CC2)C1 1857674122 RUBOOGADILSZKF-MRXNPFEDSA-N 273.420 3.549 0 50 CHAA C=CC(=O)Nc1ccc(OC(C)C)c(C(F)(F)F)c1 1776003482 RXHHSBJVKPXYAS-UHFFFAOYSA-N 273.254 3.617 0 50 CHAA Cc1ccc(CNc2ccnc(NC3CCCC3)n2)cc1 243782781 QGFVQFSAUKNEAT-UHFFFAOYSA-N 282.391 3.752 0 50 CHAA CCCCOC(=O)c1cccc(NC(=O)c2ccccc2)c1 1801395 WAKHOGZVWZQWDD-UHFFFAOYSA-N 297.354 3.896 0 50 CHAA biogenic Cn1c(-c2ccc3ccccc3c2)nc2ccncc21 2325854947 AWEBCFSFDHLIQN-UHFFFAOYSA-N 259.312 3.789 0 50 CHAA Cc1cccc(C(=O)Nc2ccc3ncccc3c2)c1 31389 CDIKGSIIZJRJTH-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA O=c1oc(-c2ccncc2)nc2sc3c(c12)CCCCC3 35933 VJUYJIMTTPMGKQ-UHFFFAOYSA-N 298.367 3.580 0 50 CHAA O=C(CC1CCCCC1)NCc1ccccc1Cl 316737 GRRMYNPKPCAPRC-UHFFFAOYSA-N 265.784 3.927 0 50 CHAA CC(=O)c1ccc(NCCC(=O)c2cccs2)cc1 446211 WQRSVHWCXZVLGX-UHFFFAOYSA-N 273.357 3.636 0 50 CHAA Cc1ccc(C)c(C(=O)N(C)Cc2ccccc2)c1 514826 YFVOFOXGHVFGRS-UHFFFAOYSA-N 253.345 3.576 0 50 CHAA Cc1ccccc1C(=O)Nc1ccccc1OC(F)F 557755 IZOSZAHPJQAJML-UHFFFAOYSA-N 277.270 3.849 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)cc2C)c(OC)c1 557932 GMJQXRIBBUKZER-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA O=C(O)CCCCCCCCCCCCC(=O)O 3860440 HQHCYKULIHKCEB-UHFFFAOYSA-N 258.358 3.837 0 50 CHAA endogenous,in-man O[C@@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1 4985773 BVMWOQVHTUDLJW-GFCCVEGCSA-N 291.778 3.557 0 50 CHAA COc1ccc2[nH]c(C)c(CCC(C)=O)c(=S)c2c1 6533711 XKXVUZQHGJLRHP-UHFFFAOYSA-N 275.373 3.736 0 50 CHAA CCCCN(C(=O)c1cc(N)ccn1)C1CCCCCC1 55060499 YGHUITDYZRIIED-UHFFFAOYSA-N 289.423 3.629 0 50 CHAA C[C@H](C(=O)OCc1conc1C(F)(F)F)c1ccccc1 225858565 YZWCSEKUXWWAPB-VIFPVBQESA-N 299.248 3.540 0 50 CHAA CCC[Sn](Cl)(Cl)CCC 170031905 CTRHCENQKGMZLE-UHFFFAOYSA-L 275.795 3.726 0 50 CHAA CC[C@H](Nc1cc(C(C)C)nc2ccnn12)c1cccnc1 72172741 BLTKJNFUURJYGR-AWEZNQCLSA-N 295.390 3.811 0 50 CHAA COc1cccc([C@H]2CCN2Cc2ccnc(C(C)C)n2)c1 215436878 YMIDCMWSIDDWOF-QGZVFWFLSA-N 297.402 3.556 0 50 CHAA Cc1ncccc1-c1nnc(-c2cc3c(s2)CCC3)o1 1328224416 XYAVYYNHKSTZIZ-UHFFFAOYSA-N 283.356 3.657 0 50 CHAA O=C(Nc1nc2c(Cl)cccc2s1)c1ccncc1 241160561 JYICDPWEVQGDQE-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Cc1cccc([C@H](NCc2ncc[nH]2)C(C)(C)C)c1 178614394 IDLKYGRZFJRJHY-HNNXBMFYSA-N 257.381 3.595 0 50 CHAA COCCc1noc([C@H](C)Oc2ccc3ccccc3c2)n1 96137904 UVIHDEYOMIQHML-LBPRGKRZSA-N 298.342 3.552 0 50 CHAA Cc1ccc(-c2cn(CCCc3ccncc3)nn2)cc1C 91468801 OQVBCUGJKXYWMQ-UHFFFAOYSA-N 292.386 3.590 0 50 CHAA CC(=O)c1cc(Br)c(F)cc1Br 263623960 MEEOSPCTAOBHNM-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CCOC(=O)Cc1cc(Cl)cc(OC(F)F)c1Cl 263624392 QBDCBWHCEIWBGS-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Cc1n[nH]cc1-c1cc(Br)c(C)s1 725273025 XKCLRAXLGHVXHN-UHFFFAOYSA-N 257.156 3.518 0 50 CHAA c1ccc2c(c1)CCC21CCN(Cc2cncs2)CC1 670471857 ANEXZSMGNRYLPI-UHFFFAOYSA-N 284.428 3.623 0 50 CHAA CC(C)Sc1nnc(NC(=O)[C@H]2CC23CCCC3)s1 1506423430 IKQBVKODNWONDH-SECBINFHSA-N 297.449 3.557 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(OC)cc2)cc1 403344 LGFDQZCUDVWAIQ-UHFFFAOYSA-N 256.301 3.539 0 50 CHAA in-vitro COc1c(Br)cc(C)cc1Br 6069672 IHOLQYYMMKYVLH-UHFFFAOYSA-N 279.959 3.529 0 50 CHAA in-vitro CCCCC[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@H]1[C@H]2C 138949445 KWAQTWWTBCDMPK-NRKLIOEPSA-N 266.425 3.793 0 50 CHAA Cc1ccc(CN2CC[C@H](O)C[C@@H]2C2CC2)c2ccccc12 1772710362 UOTIXQPCFJBFQP-FXAWDEMLSA-N 295.426 3.884 0 50 CHAA O=C(O)CCCCCCCCCC[C@H]1CCOC1=O 5185098 IRSRBMWOTPXSHN-ZDUSSCGKSA-N 270.369 3.535 0 50 CHAA Cc1ccccc1CC[C@@H]1CCCN(C(=O)C2(C)CC2)C1 12715345 HWKLYYNCTSOLJP-INIZCTEOSA-N 285.431 3.966 0 50 CHAA Cc1cccc(OCc2nc3cc(F)ccc3[nH]2)c1C 15833492 YQMVICGEZCGHLQ-UHFFFAOYSA-N 270.307 3.898 0 50 CHAA O=C([C@@H]1C[C@@H]2C[C@@H]2C1)N1CCC(c2cccc(F)c2)CC1 829694883 YBZFEIJVYLSZEU-ZSHCYNCHSA-N 287.378 3.578 0 50 CHAA CC(C)c1ccc([C@@H](C)NC(=O)c2ccncc2)cc1 12382948 VLHIDDNUKGAGBU-CYBMUJFWSA-N 268.360 3.696 0 50 CHAA COc1ccccc1N[C@H]1CCc2ccccc2C1 23549825 OALTTZOIAVHGLT-HNNXBMFYSA-N 253.345 3.665 0 50 CHAA CC[C@@H](C)Cc1nc([C@H]2CC[C@H](N)CC2)n(C(C)(C)C)n1 2100545664 ZUNCDDDHLOMQGE-MGPQQGTHSA-N 292.471 3.607 0 50 CHAA CC(C)c1ccc([C@@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)cc1 2325864082 GJYYYVNIEMSURV-IIDMSEBBSA-N 299.462 3.931 0 50 CHAA COc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 67779 ARYKDRYRIBEUBS-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CC(C)=CCC[C@@H](C)NC(=O)NC1CCCCC1 3217526 UQVYRBNUXLZXRN-CYBMUJFWSA-N 252.402 3.753 0 50 CHAA COc1ccc(NCC[C@H](O)c2ccc(Cl)cc2)cc1 4054385 BJXLDKJEHCTORC-INIZCTEOSA-N 291.778 3.884 0 50 CHAA Cc1ccccc1O[C@@H](C)c1nc(-c2ccncc2)no1 4833435 PFIOBDLFPQMGKH-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA COc1ccc2c(c1)CC1=C2CC[C@@]2(C)C(=O)CC=C12 4975071 DZHKVLWRUMOGTN-GOSISDBHSA-N 266.340 3.704 0 50 CHAA C[C@@H](NC(=O)c1ccccc1O)C12CC3CC(CC(C3)C1)C2 6668515 PPQYHTFSCYZVGE-XUXNNNHQSA-N 299.414 3.727 0 50 CHAA O=C1Nc2nc(-c3ccsc3)ccc2[C@H]1c1ccccc1 100727471 NPVKRPDOFUNNJJ-OAHLLOKOSA-N 292.363 3.894 0 50 CHAA COc1ccccc1NC(=O)Nc1cnc2ccccc2c1 9874542 ZFODNZWERAKJOE-UHFFFAOYSA-N 293.326 3.887 0 50 CHAA CC1(C)C[C@@H](c2noc(-c3ccc(F)cc3)n2)CCO1 351178682 KRPCMCWWEKRKMZ-NSHDSACASA-N 276.311 3.548 0 50 CHAA Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](c1ccccc1)N2 2784443 DXMONELFPBAGKF-RYUDHWBXSA-N 263.291 3.555 0 50 CHAA CC(C)OCCn1ccnc1-c1ccc(Cl)s1 71745229 CFLORVNDDHGOKJ-UHFFFAOYSA-N 270.785 3.690 0 50 CHAA CC(C)[C@@]1(CSc2ccccc2)CCC[C@H]1O 43762664 YKPJWTLXWXELIN-CABCVRRESA-N 250.407 3.966 0 50 CHAA CC[C@@H](O)c1ccc(-c2ccc(C(N)=O)c(Cl)c2)cc1 96133135 KSBKONIIXYGNMF-OAHLLOKOSA-N 289.762 3.549 0 50 CHAA Brc1ccc(-c2nc3cnccc3o2)cc1 91691898 FHOAGYMBRQDLBL-UHFFFAOYSA-N 275.105 3.652 0 50 CHAA O[C@]1([C@@H](c2ccccc2)c2ccccn2)C[C@H]2CC[C@H]1C2 257358434 UKDCMSHMZOGCPU-OYSPMZIOSA-N 279.383 3.765 0 50 CHAA CCCCn1c[n+](CCc2ccccc2)c2ccccc21 252489979 KGPFXFLGDIVZNG-UHFFFAOYSA-N 279.407 3.972 0 50 CHAA C=Cc1cccc(CN2CCC([C@@H](C)COC)CC2)c1 824332678 GWFVAHIHOSJKQZ-HNNXBMFYSA-N 273.420 3.824 0 50 CHAA Cc1ccc(C)c(C(=O)N2CCC(c3ccncc3)CC2)c1 192278010 SZGAXDYMEQKOJZ-UHFFFAOYSA-N 294.398 3.718 0 50 CHAA Cc1nc(CN[C@H](C)c2cc3cccc(F)c3o2)[nH]c1C 569141083 SHDZCNIZZLIMBG-LLVKDONJSA-N 287.338 3.763 0 50 CHAA Oc1cc(F)c(-c2c[nH]c3nccc-3c2)cc1Cl 1245672426 UKRRHXINCUIIJD-UHFFFAOYSA-N 262.671 3.680 0 50 CHAA CCc1cc2c(=O)c(Oc3ccccc3)coc2cc1O 5686751 NQAMVOXUFXPAIP-UHFFFAOYSA-N 282.295 3.853 0 50 CHAA biogenic Cc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1 17920949 QEUUQJSVXPUWNV-UHFFFAOYSA-N 282.368 3.524 0 50 CHAA OCc1ccc(-c2cnc3cccc(F)c3c2)cc1 1241561206 TUTYRXWMTVMNBU-UHFFFAOYSA-N 253.276 3.533 0 50 CHAA C[C@H](N[C@H](C)Cc1ccc(O)cc1)c1cc(O)ccc1F 872033421 GUJHICULAQEYLE-NEPJUHHUSA-N 289.350 3.519 0 50 CHAA Cc1cc2nccnc2cc1-c1ccc([C@H](C)O)cc1 1875315671 CZQNOSYUXGHHIS-LBPRGKRZSA-N 264.328 3.659 0 50 CHAA CCOC(=O)[C@H](Oc1cccc(C)c1)c1ccccc1 44125564 PUQWKAMFMJITJL-MRXNPFEDSA-N 270.328 3.678 0 50 CHAA COc1cccc(NC(=O)CCC2CCCCC2)c1 312038 UKWQZPSXKXPEGD-UHFFFAOYSA-N 261.365 3.994 0 50 CHAA O=C(SC1=NCCS1)c1ccc(Cl)cc1Cl 314547 UMWVUVSDDUHJEA-UHFFFAOYSA-N 292.212 3.970 0 50 CHAA CCc1ccc(NC(=O)c2ccc(OC)cc2OC)cc1 440423 NZCKBDCRBKNZMA-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA CSc1ccccc1NC(=O)c1c(F)cccc1F 442719 UPQCGAJYHNDWNI-UHFFFAOYSA-N 279.311 3.939 0 50 CHAA CCC[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 444066 MUXGYYQUXLSEMG-OAHLLOKOSA-N 273.420 3.904 0 50 CHAA Cc1ccccc1C(=O)Nc1ccccc1N1CCCC1 464647 RWFVOOILXRYRIB-UHFFFAOYSA-N 280.371 3.848 0 50 CHAA O=C(Nc1ccccc1OC(F)F)c1cccs1 557737 ATJBIQLRCBYNBX-UHFFFAOYSA-N 269.272 3.602 0 50 CHAA O=C(CSc1ccccc1)Nc1c(F)cccc1F 562917 UHQSUADRJANOKC-UHFFFAOYSA-N 279.311 3.696 0 50 CHAA COCc1nc2ccccc2n1Cc1ccc(C)cc1 572567 BNZRROPVEYYWSB-UHFFFAOYSA-N 266.344 3.539 0 50 CHAA CCOc1ccccc1NC(=O)Nc1cccc(C(C)=O)c1 610694 COOPVXXBARZITK-UHFFFAOYSA-N 298.342 3.932 0 50 CHAA Fc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1 612508 BKGOMSVHMSHVGQ-UHFFFAOYSA-N 296.330 3.659 0 50 CHAA Cc1cnnc(-c2cc(F)cc(C(F)(F)F)c2)c1C 2356137212 SIRUMOFSQZAIAK-UHFFFAOYSA-N 270.229 3.918 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)NC2CCCCCCC2)c1 2879787 DNSDZBPTBNNDGE-HNNXBMFYSA-N 289.419 3.991 0 50 CHAA CC[C@@H](C)Sc1nnc(NC(=O)C2CCCCC2)s1 6703432 NITKILLIEAWUHH-SECBINFHSA-N 299.465 3.948 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)CC(C)C 8269415 YXYBIUQCIODOCL-UHFFFAOYSA-N 255.745 3.642 0 50 CHAA CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21 26894151 UOCVSZYBRMGQOL-UHFFFAOYSA-N 298.180 3.747 0 50 CHAA in-vitro CCCN(C(=O)Nc1cccnc1)c1ccccc1C 23119793 ZALXVTJSHTXUJB-UHFFFAOYSA-N 269.348 3.839 0 50 CHAA CN(C)Cc1ccccc1Oc1nccc2occc12 67605024 VHOGGQHLHKKVLJ-UHFFFAOYSA-N 268.316 3.682 0 50 CHAA C[C@@]12c3ccccc3CCN1C(=O)OC21CCCCC1 139851 AKOAUEGLJSCRQR-INIZCTEOSA-N 271.360 3.613 0 50 CHAA COc1cc(C)c(-c2nc(Cn3cccn3)c(C)o2)cc1C 67655129 YOPYKYQWLXUSOA-UHFFFAOYSA-N 297.358 3.520 0 50 CHAA COc1ccccc1-c1cc(C(F)F)n2nc(C)cc2n1 2782843 UQONZGWVNGFNOX-UHFFFAOYSA-N 289.285 3.651 0 50 CHAA CC(C)n1ncc2c1NC(=O)C[C@H]2c1ccc(Cl)cc1 72117234 PYJYUHRLFHUERJ-LBPRGKRZSA-N 289.766 3.592 0 50 CHAA Cc1cccc(CNC(=O)c2ccc(-c3ccco3)cc2)n1 215452963 KTHPPDLDKXMMET-UHFFFAOYSA-N 292.338 3.580 0 50 CHAA C[C@@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1ccco1 335868922 MXRSENLXMTZHEX-HIFRSBDPSA-N 269.344 3.688 0 50 CHAA Clc1cc(-c2ccc(Br)o2)nc(Cl)n1 131870503 LVBWONGXGFSCEQ-UHFFFAOYSA-N 293.935 3.806 0 50 CHAA CC(=O)c1c(-c2ccc(C(C)(C)C)cc2)cnn1C 426640386 KLRFQSSDZBFCNU-UHFFFAOYSA-N 256.349 3.587 0 50 CHAA OC(c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1 238854504 OBUVZOOSUBFAQJ-UHFFFAOYSA-N 292.178 3.603 0 50 CHAA C[C@H]1CCCN(C(=O)c2cccnc2)c2ccccc21 183171759 SAIQKWTZVTVKJW-ZDUSSCGKSA-N 266.344 3.626 0 50 CHAA Cc1cc(CN(C)Cc2cc3c(O)cccc3s2)no1 585136835 VDDFWONPZDURRS-UHFFFAOYSA-N 288.372 3.535 0 50 CHAA CCCCc1ccc(CN2CCc3nc(C)[nH]c3C2)cc1 670465613 ISESNTWEEWKQCP-UHFFFAOYSA-N 283.419 3.619 0 50 CHAA CC[C@H]1CCC[C@@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 571752227 HSDBZLITVCDSGH-QWRGUYRKSA-N 282.347 3.858 0 50 CHAA CC(=O)Nc1ccc(NCc2ccc(Cl)cc2)cc1 246082 DXTGWDGBYWKDGZ-UHFFFAOYSA-N 274.751 3.911 0 50 CHAA Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1 137492 KJOYVHWQVBKBBJ-UHFFFAOYSA-N 267.741 3.749 0 50 CHAA aggregator CC(C)Oc1cccc(C(=O)Nc2ccccc2)c1 4843276 VNCGXRPCFGJUIA-UHFFFAOYSA-N 255.317 3.726 0 50 CHAA C[C@@H]1CCCCN1C(=O)c1cc2ccccc2cc1O 4855811 UWBIJOFDVTYYBS-GFCCVEGCSA-N 269.344 3.560 0 50 CHAA COCCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 12137738 WCPMVXWORHENDR-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA Cc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1 12447655 LAMOELIFPBPXFK-WIXUPIFPSA-N 289.334 3.896 0 50 CHAA C[C@@H](c1ccccc1)N1CCn2c(nc3ccccc32)C1 19855514 MHEAKYSIFGJRGF-AWEZNQCLSA-N 277.371 3.613 0 50 CHAA Cc1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1C 301639 MXFLHILIWMWMLE-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA Cc1cc([C@@H](C)NCc2ccccc2OC(C)C)no1 225734586 UYFDUIIVXAYGDF-CYBMUJFWSA-N 274.364 3.621 0 50 CHAA Cc1ccc2nc(-c3coc(C(C)(C)C)n3)nc(O)c2c1 952993355 GSJZFSBXWFAHMB-UHFFFAOYSA-N 283.331 3.596 0 50 CHAA COc1cccc(NC(=O)N2CCCc3ccccc32)c1 157288 KPRLTERGDLTKOL-UHFFFAOYSA-N 282.343 3.680 0 50 CHAA Cc1ccc(-c2nnc(CCc3ccccc3)o2)cc1 359181 XBCFDPAVIQUNFQ-UHFFFAOYSA-N 264.328 3.830 0 50 CHAA Cc1cc2ccc1CCc1ccc(cc1C(=O)O)CC2 4795438 ALLSIMIDXSICOD-UHFFFAOYSA-N 266.340 3.577 0 50 CHAA CCC(=O)Oc1ccc(C(=O)Nc2ccccc2C)cc1 4841089 GUPVJSOMGVWVBB-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA COc1cc(CNC2CC2)ccc1OCc1cccs1 4942828 IKXURUMDZQCCBV-UHFFFAOYSA-N 289.400 3.588 0 50 CHAA Cc1ccc(C)c(NC(=O)Nc2cccc(C)n2)c1 6715543 QRELRZXUEXBJJQ-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA Cc1ccc(CNC(=O)c2c(C)cc(C)cc2C)cc1 6730959 GXSDKOZHMJAOTJ-UHFFFAOYSA-N 267.372 3.850 0 50 CHAA Cc1ccccc1CC(=O)NCCC1=CCCCC1 6741513 QKXWESDHQWEXIL-UHFFFAOYSA-N 257.377 3.544 0 50 CHAA COc1cc(-c2nc(C(C)(C)C)no2)c2ccccc2n1 20586758 PXHPKWDFNMBDAW-UHFFFAOYSA-N 283.331 3.591 0 50 CHAA Cc1cc(Br)c(C)c(Br)c1F 65356409 BXGGXSSMPILBLD-UHFFFAOYSA-N 281.950 3.968 0 50 CHAA O=C(CCC1CCCC1)NCCc1cccc(Cl)c1 474387 LBABDHSRPXHPKW-UHFFFAOYSA-N 279.811 3.969 0 50 CHAA COC(=O)c1ccccc1Nc1ccnc(C(F)(F)F)c1 1405973 RDSNQEHOAXHYIR-UHFFFAOYSA-N 296.248 3.631 0 50 CHAA CCc1cc(Cn2ccnc2-c2ccccc2SC)on1 71776974 MLCFOJJJDKZBSJ-UHFFFAOYSA-N 299.399 3.871 0 50 CHAA Cc1ccc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)o1 72426281 NYINODKBOAJIBR-KRWDZBQOSA-N 297.398 3.612 0 50 CHAA CCc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3 41090194 IXYCQJRBTRUVGQ-UHFFFAOYSA-N 299.399 3.948 0 50 CHAA Nc1ccc(Br)c(C(F)(F)F)c1Cl 238574058 GJPVZSDFSCGEHI-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CC(C)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1 142173557 TVRVBFNDNURZJF-UHFFFAOYSA-N 285.299 3.613 0 50 CHAA CC(=O)NCc1cccc(CCOc2ccc(C)cc2C)c1 91585914 SIYHOUNXLWJGJD-UHFFFAOYSA-N 297.398 3.561 0 50 CHAA C[C@@H]1Cc2cc(NC(=O)NCC3=CCCCC3)ccc2O1 96137392 BYECUJMJAGFIBG-GFCCVEGCSA-N 286.375 3.632 0 50 CHAA Clc1cccc(Cl)c1CN1CC(N2CCCCC2)C1 97638105 BFPUKJCLVFBMGP-UHFFFAOYSA-N 299.245 3.664 0 50 CHAA O=C(O)/C=C/c1cc(Cl)c(OC(F)F)c(Cl)c1 263622780 AWKICYBGHWPBPT-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA CC(C)(C)OC(=O)Nc1sc2c(c1C(=O)O)CCCC2 71863971 CEVUYHUWKGOINS-UHFFFAOYSA-N 297.376 3.672 0 50 CHAA in-vitro CC(C)C[C@@H](C(=O)Nc1ccc(Cl)nc1)n1cccc1 888104792 NBFRVUFDUZJDAV-ZDUSSCGKSA-N 291.782 3.762 0 50 CHAA CSc1ccc(CN2CCOC3(CCCC3)C2)cc1 215561398 OYXPPALLSYFBTK-UHFFFAOYSA-N 277.433 3.554 0 50 CHAA CC(C)[C@@H](CO)CNc1ccc2cc(Cl)ccc2n1 1506396526 TWJNAMHDPOKPPC-GFCCVEGCSA-N 278.783 3.565 0 50 CHAA Cc1ccc(/C=C/C(=O)NCCC2=CCCCC2)o1 474088 ZXQOTXDWZNFJDA-MDZDMXLPSA-N 259.349 3.608 0 50 CHAA CCCC[Si](C)(C)c1c(F)c(F)cc(F)c1F 169816911 AISJNGNGUKUXHY-UHFFFAOYSA-N 264.338 3.959 0 50 CHAA Cc1ccc(C2CC2)cc1CNc1nccn2cncc12 2325855116 IOVDUXLFLPADPD-UHFFFAOYSA-N 278.359 3.527 0 50 CHAA c1ccc2c(-c3cccc4snnc34)cncc2c1 2325855330 SRAODXFTALFYAA-UHFFFAOYSA-N 263.325 3.907 0 50 CHAA CCOc1ccc(NC(=O)Nc2ccccc2)cc1 241460 AMUGGVOYKJDIQP-UHFFFAOYSA-N 256.305 3.729 0 50 CHAA COc1ccc([C@@](C)(O)CCc2ccccc2)cc1 401236 NNCNGEKNKYUWLB-KRWDZBQOSA-N 256.345 3.536 0 50 CHAA CC(C)CCNC(=O)c1cc(Cl)ccc1Cl 441492 XQCYTXACRVZECC-UHFFFAOYSA-N 260.164 3.769 0 50 CHAA COc1ccc(OCCN2CCCc3ccccc32)cc1 469634 GHSIWBOCAORVKD-UHFFFAOYSA-N 283.371 3.527 0 50 CHAA CCc1ccc(OCCCC(=O)NCc2ccccc2)cc1 1773438 RKFFENMMJOAMJA-UHFFFAOYSA-N 297.398 3.724 0 50 CHAA Cc1cc(OCCCn2ccnc2)cc(C)c1Cl 2902041 UOLVTUVNQRAZPK-UHFFFAOYSA-N 264.756 3.622 0 50 CHAA CCOc1ccccc1C(=S)NC1CCCCC1 4810642 RZZMKRQTMVAWJV-UHFFFAOYSA-N 263.406 3.683 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(-n2cccn2)cc1 4868017 WBTNRDJVOUSZSA-UHFFFAOYSA-N 291.354 3.687 0 50 CHAA CCC(=O)c1ccccc1OCCCCN1CCCCC1 4869090 VFWBFVDPBDTPKB-UHFFFAOYSA-N 289.419 3.924 0 50 CHAA Cc1cccc(CC(=O)Nc2ccc(Cl)cc2F)c1 6698381 RPWKOFMCDIPYCL-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA COc1cccc([C@@H](C)NC(=O)Nc2ccc(F)cc2)c1 6699359 QGBFHEDAQKDOSK-LLVKDONJSA-N 288.322 3.717 0 50 CHAA CCn1c(C)nnc1SCc1cccc(Cl)c1 6731142 HNAXYNIEQAJQRJ-UHFFFAOYSA-N 267.785 3.552 0 50 CHAA COc1ccccc1NC(=O)NC1CCCCCC1 6741516 NCGZAALVAPSOIZ-UHFFFAOYSA-N 262.353 3.540 0 50 CHAA CCCCOc1cc(F)c(Br)cc1F 114759648 YWYIEDHGKFYEOK-UHFFFAOYSA-N 265.097 3.906 0 50 CHAA COc1ccnc(CN2CCC[C@H]2c2ccccc2C)c1 106933637 LCHBMZMJMNPJHM-SFHVURJKSA-N 282.387 3.736 0 50 CHAA c1ccc([C@@H]2CCCN(Cc3cccnc3)CC2)cc1 66897880 IDOKPOLEUROBST-GOSISDBHSA-N 266.388 3.851 0 50 CHAA Cc1cnc(C)c(-c2cccc(-c3ccn(CCF)n3)c2)n1 23129251 FFUIDLYJJSZFDR-UHFFFAOYSA-N 296.349 3.593 0 50 CHAA C[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@H](C)O1 23283002 YWHAEDFZOJVVRV-QEFXCSQDSA-N 273.420 3.822 0 50 CHAA Cc1cc(C)c(C)c(I)c1C 1048860 MCRSYYLHVQGFNR-UHFFFAOYSA-N 260.118 3.525 0 50 CHAA biogenic Cc1ccc(O)c([C@H](O)c2ccc(Br)cc2)c1 3846810 AUUDBCZJTUTWFK-CQSZACIVSA-N 293.160 3.545 0 50 CHAA biogenic CC(C)n1ncc2c1N=C(O)C[C@H]2c1cccs1 71280091 QJQAIUSTLADUBQ-SECBINFHSA-N 261.350 3.649 0 50 CHAA c1ccc(CCCn2ccnc2-c2ccccn2)cc1 71551705 MZLTVDGCBKKPIW-UHFFFAOYSA-N 263.344 3.578 0 50 CHAA Oc1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1 40165590 GJOZSICLHIQDTN-UHFFFAOYSA-N 265.190 3.618 0 50 CHAA CC(C)Oc1ccc(NC(=O)Cc2cccs2)cc1 48824899 QKBLANBBAADYIM-UHFFFAOYSA-N 275.373 3.717 0 50 CHAA CCNCC[C@@H](COc1ccccc1)c1ccccc1 96027220 IIXYVQDVCJDUKK-KRWDZBQOSA-N 269.388 3.849 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257346348 YOGRGJCUTNCLJZ-CFOZNBRNSA-N 292.463 3.751 0 50 CHAA Nc1cc(Cl)c(OC(F)(F)F)c(Br)c1 263623779 KQPVENRPYCLNKO-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA Cc1c(CN(C)C(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)[nH]c2ccccc12 1565505621 BJVIHKNVWQKJKP-LZWOXQAQSA-N 294.398 3.647 0 50 CHAA Cc1ccc(N[C@H](C)c2nnnn2C2CCCCC2)cc1C 189727708 SAPCWHLDPHJOAS-CQSZACIVSA-N 299.422 3.968 0 50 CHAA Clc1ccccc1CCn1ccnc1-c1cnsc1 1857691866 ZHEAMDAEIGSNHD-UHFFFAOYSA-N 289.791 3.903 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(C)c(NC(C)=O)c1 5049149 RVIVYQXSRMBVDG-UHFFFAOYSA-N 296.370 3.768 0 50 CHAA C[C@H](NC(=S)Nc1ccccc1)c1ccccc1 5423453 KPHXIOWPVPBEKR-LBPRGKRZSA-N 256.374 3.734 0 50 CHAA CN(C)C(=O)C[C@H](c1ccccc1)c1ccc(Cl)cc1 11841920 FWSSUOQAZYQIAX-MRXNPFEDSA-N 287.790 3.950 0 50 CHAA CCOc1cncc(CNc2ccc3cnsc3c2)c1 2325851741 HSQDWCBJZGIGBV-UHFFFAOYSA-N 285.372 3.702 0 50 CHAA CC(C)[C@@H](C)N(C)C(=O)C1CC2(C1)CC(C)(C)C2 2325871567 QJKJPGXYDZXJFB-GFCCVEGCSA-N 251.414 3.706 0 50 CHAA CCN1C(=O)C(C)(C)N[C@H]1c1ccccc1-c1ccccc1 877860422 MMIPUEOZYIOQGM-QGZVFWFLSA-N 294.398 3.583 0 50 CHAA Cc1ccc(NC(=O)c2cccc3ccccc23)nc1 36087 SDDPCKKETJTCFV-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA O=C(CC(=O)c1cc(Cl)ccc1O)c1ccccc1 130030 VOVLKGWYQQCQHB-UHFFFAOYSA-N 274.703 3.501 0 50 CHAA C[C@H]1S[C@H](c2ccccc2)N(Cc2ccccc2)C1=O 208572 XCLUQWGMVIXYIU-CXAGYDPISA-N 283.396 3.849 0 50 CHAA COc1ccc(C)cc1NCc1cccc(OC)c1OC 263210 LFLKZNKGJNABER-UHFFFAOYSA-N 287.359 3.633 0 50 CHAA O=C(CCC1CCCCC1)Nc1ccc2c(c1)OCCO2 311706 XLPIAWMRARHLKY-UHFFFAOYSA-N 289.375 3.757 0 50 CHAA CCc1cccc(NC(=O)Nc2ccc(Cl)cn2)c1 398264 DLAKZRIUAVXKBJ-UHFFFAOYSA-N 275.739 3.941 0 50 CHAA Cc1cccc(C)c1NC(=O)Nc1cccc(O)c1 399305 LUCRTASOZHKVDJ-UHFFFAOYSA-N 256.305 3.653 0 50 CHAA Cc1ccnc(NC(=O)c2cccc3ccccc23)c1 407962 DFQLFBSKWUNXCL-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA CCN(C(=O)CCc1ccccc1)c1ccccc1C 450123 RJXTVPWMSHANQG-UHFFFAOYSA-N 267.372 3.981 0 50 CHAA COc1ccc2c(C)c(C(=O)c3ccccc3)oc2c1 1385008 KWNOCCDHRFAWPC-UHFFFAOYSA-N 266.296 3.981 0 50 CHAA Cc1ccc(CSCCNC(=O)c2ccc(C)cc2)cc1 2845815 SDYMHENLYSZPCW-UHFFFAOYSA-N 299.439 3.967 0 50 CHAA Cc1ccccc1O[C@H](C)C(=O)NCCCc1ccccc1 2879818 PWDVYCBBTCDTPO-MRXNPFEDSA-N 297.398 3.511 0 50 CHAA Cc1ccc(CSCCNC(=O)c2ccccc2)cc1 2991411 NDNGBIYACWLZQZ-UHFFFAOYSA-N 285.412 3.658 0 50 CHAA COc1ccc(N[C@H](C(=O)O)c2ccc(Cl)cc2)cc1 4244722 SIQJQJYHHWUSBK-AWEZNQCLSA-N 291.734 3.586 0 50 CHAA COc1ccccc1NC(=O)Nc1cccc(C)c1C 4826948 WJEWMQATRUDMHG-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA COc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1 6697948 DYNRSOATSJJRDI-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA COc1ccc(NC(=O)c2occc2C)cc1Cl 9255562 MHHPSBWSNLNASZ-UHFFFAOYSA-N 265.696 3.502 0 50 CHAA FC(F)(F)c1ccnc(N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)n1 247640651 HEGLBDWSXKEASE-LDMBFOFVSA-N 297.324 3.732 0 50 CHAA COC[C@H](C)Nc1cc(C)c2ccc(Cl)cc2n1 23550094 GQOXUBBVWCVIAR-JTQLQIEISA-N 264.756 3.643 0 50 CHAA CCC(=O)c1cccc(-c2ccc(NC(C)=O)cc2)c1 67742065 BSAQDYBFRTXJPR-UHFFFAOYSA-N 267.328 3.905 0 50 CHAA Cc1nc2ccccc2nc1CN(C#N)c1ccc(F)cc1 252485600 GZYOQMZDYYSCCE-UHFFFAOYSA-N 292.317 3.565 0 50 CHAA Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1C 72119411 HBBZJJTXAWFTMB-AWEZNQCLSA-N 283.375 3.555 0 50 CHAA CC[C@H](C(=O)c1ccc(C)cc1)c1ccc(N)cc1 71771306 DFTBHNKZOKAYKN-INIZCTEOSA-N 253.345 3.954 0 50 CHAA C[C@H](O)Cn1ccnc1-c1ccccc1-c1ccccc1 71575318 SGDMRURVUPSJDN-AWEZNQCLSA-N 278.355 3.598 0 50 CHAA c1cc(-c2cc[nH]n2)cc(-c2nncc3ccccc23)c1 426545046 KNPOIQGPEJPRDH-UHFFFAOYSA-N 272.311 3.687 0 50 CHAA Fc1c(Br)ccc2c(Cl)nccc12 142523651 RPVXTOJIUWLACW-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA CN(CCCCCF)Cc1cccc2ncccc12 244866618 VZFYDTPZEJXVQO-UHFFFAOYSA-N 260.356 3.806 0 50 CHAA CCOC(=O)[C@H](C)n1ccc2cc(Br)ccc21 261508205 QKHQRKPQITWNLM-VIFPVBQESA-N 296.164 3.528 0 50 CHAA Cn1nc(NC(=O)Nc2ccccc2Cl)cc1C1CC1 290383921 LAYSZUHTJKIKHA-UHFFFAOYSA-N 290.754 3.595 0 50 CHAA CO[C@@H](C)c1ccc(-c2c(C)nc3n[nH]c(N)c3c2C)cc1 1506396009 FZMOCMBUNBWSPA-NSHDSACASA-N 296.374 3.531 0 50 CHAA CC(C)c1ccc(/C=C/C(=O)NC2CCCC2)cc1 128713 GXCRUFIYPXIWLO-FMIVXFBMSA-N 257.377 3.882 0 50 CHAA Cc1ccc2c(C)cc(N3[C@H]4CC[C@@H]3C[C@H](O)C4)nc2c1C 1529095130 MJGDOLUDGOKWJU-ZSHCYNCHSA-N 296.414 3.652 0 50 CHAA N[C@@H](c1ccc(Cl)cc1)[C@H](N)c1ccc(Cl)cc1 21303909 HHPPUZSHKRJDIW-OKILXGFUSA-N 281.186 3.693 0 50 CHAA in-vitro Cc1cc(C)nc(NC(=O)c2cc(F)c(F)cc2Cl)c1 13325977 KGZQMCYUAZVWDJ-UHFFFAOYSA-N 296.704 3.882 0 50 CHAA Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)c(C)c1 16578626 KQXUVNFTRGQSQF-CYBMUJFWSA-N 281.355 3.879 0 50 CHAA CCc1ccccc1-c1nccn1C[C@H]1CC[C@H](CO)CC1 1857741480 UWIICAJFUIPGFM-WKILWMFISA-N 298.430 3.911 0 50 CHAA COc1nc2ccccc2cc1-c1nc(C)nc(C)c1C 1875249562 BBSNONSLLKXQEG-UHFFFAOYSA-N 279.343 3.626 0 50 CHAA CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1C 118525 DUUHTCZYDUJQBG-UHFFFAOYSA-N 283.393 3.526 0 50 CHAA CCc1ccccc1Nc1nc2ccccc2n1C 512984 LRBOJILHRQGAKH-UHFFFAOYSA-N 251.333 3.879 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1 13325692 JMMOHJFTXZZVDU-SVRRBLITSA-N 288.572 3.697 0 50 CHAA Oc1ncccc1-c1csc(C2CCCCC2)n1 899238580 ZODSZSKQNKZHBJ-UHFFFAOYSA-N 260.362 3.958 0 50 CHAA Cc1ccc(NC(=O)CSc2ccccn2)cc1Cl 31601 BQVAQOUSAUIQSV-UHFFFAOYSA-N 292.791 3.774 0 50 CHAA Cc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1 294136 ZWCOIYVCSKLLNF-UHFFFAOYSA-N 290.366 3.825 0 50 CHAA Cc1oc2ccc(O)cc2c1C(=O)c1ccc(F)cc1 444805 XUTCUWQKSOYFLD-UHFFFAOYSA-N 270.259 3.817 0 50 CHAA COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl 446234 LJXJEXVXPIYSDG-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA O=C(c1sc2cccc(F)c2c1Cl)N1CCCC1 1056482 MAESSPLMOQSJBM-UHFFFAOYSA-N 283.755 3.930 0 50 CHAA O=C1N=C2Nc3cc4ccccc4cc3NC=C2S1 2482929 MNTLKTDOGJLWTH-UHFFFAOYSA-N 267.313 3.784 0 50 CHAA CCCCC(=O)Nc1cc(NC(=O)CC)ccc1Cl 2589400 OCOAVAIYCAHBGM-UHFFFAOYSA-N 282.771 3.817 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 2596075 OUQSJAQGGCKGNL-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA O=C(O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 3887606 HSDSEYKDYSEFBN-UHFFFAOYSA-N 284.340 3.553 0 50 CHAA COc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1 8973069 KFHBTMSLVTWPMY-UHFFFAOYSA-N 284.290 3.597 0 50 CHAA CCCN1CCOc2c(O)cc(-c3ccccc3C)cc2C1 67490022 JOEIKGZNPKBSRA-UHFFFAOYSA-N 297.398 3.972 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C\c1c[nH]c2ccccc12 20470348 IWPGRLOJSCESNO-YBEGLDIGSA-N 288.306 3.512 0 50 CHAA CCOc1ccc2c(C)c(C(=O)N3CCCCC3)oc2c1 35686276 PWRFYQYFBNOBEQ-UHFFFAOYSA-N 287.359 3.766 0 50 CHAA O=C(Cc1cccs1)Nc1cccnc1-c1ccccc1 152663989 YLEPJJGLZSXCQG-UHFFFAOYSA-N 294.379 3.991 0 50 CHAA COc1ccc(CN(Cc2cccnc2)C2CC2)c(C)c1 215006922 KNIBPKNEBGQKPR-UHFFFAOYSA-N 282.387 3.563 0 50 CHAA CC[C@@H](C)NC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 71639138 RDHDGHYSIISHRN-GFCCVEGCSA-N 299.418 3.644 0 50 CHAA O[C@@]1(Cc2ccncc2)CCCC[C@H]1c1ccccc1 88527006 KLYLJIUNGGORKZ-ZWKOTPCHSA-N 267.372 3.713 0 50 CHAA Fc1ccccc1OC[C@@H]1CCN(Cc2ccccc2)C1 299803905 KCHQHGFVHQDZBL-MRXNPFEDSA-N 285.362 3.727 0 50 CHAA C1=CC[C@H]2CN(Cc3ccc([C@@H]4CCCCO4)o3)C[C@H]2C1 820408726 KGTKTXCBWIUPBV-UXLLHSPISA-N 287.403 3.919 0 50 CHAA FC(F)(F)c1cccc(OCC2CCOCC2)c1 65337410 JXLRDUQXXKNUBR-UHFFFAOYSA-N 260.255 3.511 0 50 CHAA in-vitro C[C@H](NCc1cc[nH]n1)c1cc(Cl)cc(Cl)c1F 692315131 RLLZTGWRUNLSLW-ZETCQYMHSA-N 288.153 3.706 0 50 CHAA Cc1nnc(NCCCC[C@H]2CCCO2)c2ccccc12 1506431544 OLXKDPYDPCGBPV-AWEZNQCLSA-N 285.391 3.699 0 50 CHAA CC(C)C(NC(=O)/C=C/c1ccc(F)cc1)C(C)C 452076 JXYXHQLHYTUYIS-JXMROGBWSA-N 263.356 3.636 0 50 CHAA Cc1ccc(F)c(NC(=O)CCc2ccccc2)c1 311004 BOECBBJDMCTSAU-UHFFFAOYSA-N 257.308 3.705 0 50 CHAA CC[C@@H]1CCCCN1C(=O)Nc1ccccc1F 6725453 FNJMOBIPTNXCLW-LLVKDONJSA-N 250.317 3.622 0 50 CHAA Oc1ccc(-c2nc([C@@H]3CCC[C@H]4C[C@@H]43)no2)cc1Cl 656047106 DTWQVCNLKYMSRA-GDPRMGEGSA-N 290.750 3.999 0 50 CHAA CC(C)Cn1nc(-c2ccccc2)c2ccccc2c1=O 127179 DNXIBLBDRWCOAO-UHFFFAOYSA-N 278.355 3.720 0 50 CHAA CC(C)(C)C(=O)Nc1nc2c(Cl)cccc2s1 558594 RBBUVHXUVBDFNV-UHFFFAOYSA-N 268.769 3.934 0 50 CHAA COc1ccccc1-c1ccc([C@H](C)NCC2(N)CC2)cc1 902416809 OOMISPITUUXDPU-AWEZNQCLSA-N 296.414 3.504 0 50 CHAA CC[C@@]1(C)C[C@@](CC(=O)O)(c2ccc(F)cc2)CCO1 367124 RMZGDUOTDZVLFS-JKSUJKDBSA-N 280.339 3.517 0 50 CHAA COc1ccc(C)cc1NC(=O)c1ccc(Cl)cc1 400433 LVRISPVTNFQSBD-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CC(C)C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 443025 WCHAZQLIOPINIQ-UHFFFAOYSA-N 279.343 3.596 0 50 CHAA CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 458185 RINSWVRUQUGXJI-UHFFFAOYSA-N 280.677 3.738 0 50 CHAA Cc1occc1C(=O)Nc1ccccc1C(F)(F)F 473547 PQMFFNCBYTTZJM-UHFFFAOYSA-N 269.222 3.859 0 50 CHAA CCC(CC)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1 614927 RBIBJPCBHKQAOT-UHFFFAOYSA-N 290.407 3.590 0 50 CHAA CC(=O)c1ccc(NC(=O)COc2cc(C)ccc2C)cc1 2980382 ODJYBXYOOQVSTG-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA C1=CC2=CC=C[C@@H]3c4nc5ccccc5nc4C(=C1)[C@H]23 4754564 CGZSXMZAMUYJRG-BLLLJJGKSA-N 256.308 3.793 0 50 CHAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1 4957923 YHHVYTFJKJJFGH-UHFFFAOYSA-N 273.351 3.524 0 50 CHAA CCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1 6697409 VQDMGPUZZKXYES-UHFFFAOYSA-N 294.354 3.904 0 50 CHAA CC(=O)Nc1cc(NC(=O)c2ccccc2C)ccc1C 10772954 UXLKOZQVXFENOT-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CCSc1ccccc1C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101983323 KCUBVSXBUKTQJA-OBJOEFQTSA-N 275.417 3.717 0 50 CHAA CC(C)c1nc2ccc(NC(=O)[C@H](C)n3cccc3)cc2[nH]1 409413064 AXZJVXUHWYUDLI-LBPRGKRZSA-N 296.374 3.688 0 50 CHAA Cc1ccc2[nH]cc(CN(C)Cc3ncccc3C)c2c1 67587410 UYAMZDMQOITUSH-UHFFFAOYSA-N 279.387 3.812 0 50 CHAA CCC[C@@H]1CCCN(C(=O)c2cc(C(C)C)on2)CC1 252538959 NMHLMQYYXBAHOL-CYBMUJFWSA-N 278.396 3.840 0 50 CHAA CC(C)[C@H]1CCCN(Cc2nnc(-c3ccco3)o2)CC1 172177097 ADHLKQQLSPYJOR-ZDUSSCGKSA-N 289.379 3.588 0 50 CHAA CCOC(=O)C(C)(C)Oc1cc(C)c(Cl)c(C)c1 6655343 VYSFONMFINDBSC-UHFFFAOYSA-N 270.756 3.677 0 50 CHAA C[C@H](CC(F)(F)F)NC[C@H]1CCO[C@@H]1c1ccccc1 328630222 PPTFFKDWQQNEEZ-MRVWCRGKSA-N 287.325 3.695 0 50 CHAA FC(F)(F)c1cccc(-c2noc([C@@H]3CCCCO3)n2)c1 151650019 LZCHMSVFOAMLLS-NSHDSACASA-N 298.264 3.997 0 50 CHAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(C(C)(F)F)nc1 334730050 YLLFOQMNEMKJKV-PHIMTYICSA-N 282.334 3.596 0 50 CHAA Cc1oc(C(C)C)cc1C(=O)Nc1nnc(C(C)C)s1 285088814 KYBCOWKOQIDBTD-UHFFFAOYSA-N 293.392 3.939 0 50 CHAA CCc1noc(CC)c1CN[C@H](C)c1sc(C)nc1C 178401114 TWNNTICUVCZXLM-SECBINFHSA-N 293.436 3.724 0 50 CHAA CC(C)(C)C1CCC(c2nc([C@H]3CCOC3)no2)CC1 96159831 WXLALDCDCQTRDG-CPCZMJQVSA-N 278.396 3.893 0 50 CHAA O=C(O)c1occc1CN1CCC[C@@H]1/C=C/c1ccccc1 565663011 VZHGOCMMVIIDOK-ROJDOSBLSA-N 297.354 3.656 0 50 CHAA Fc1cc(Cl)cc(-c2nccn2Cc2cccnc2)c1 1875249635 LMVHJYJOQXEWCV-UHFFFAOYSA-N 287.725 3.786 0 50 CHAA CC(=O)c1cccc(NC(=O)/C=C/c2cccs2)c1 2774070 KGNGJHZJRCOCKK-BQYQJAHWSA-N 271.341 3.603 0 50 CHAA CC(C)C1=NO[C@H](C(=O)Nc2ccc(C(C)C)cc2)C1 1875353863 JAKAYDZMNQWDKG-HNNXBMFYSA-N 274.364 3.549 0 50 CHAA CC(C)Oc1cccc(N[C@@H](c2cc[nH]n2)C(F)(F)F)c1 1775994068 RRCRTQSDPLSQIF-ZDUSSCGKSA-N 299.296 3.912 0 50 CHAA COc1ccc2occ(C(=O)c3ccccc3)c2c1 36640 WBIYZPQWXHJJEE-UHFFFAOYSA-N 252.269 3.672 0 50 CHAA CC(=O)Oc1c[nH]c2cc(Cl)c(Br)cc12 57216 ZGNSHSQWMJVXLS-UHFFFAOYSA-N 288.528 3.509 0 50 CHAA in-vitro CC(=O)c1ccccc1OC(=O)c1ccc(Cl)cc1 78607 KEETUTROZVJPCV-UHFFFAOYSA-N 274.703 3.762 0 50 CHAA CC[C@@H](NC(=O)c1ccc(F)cc1)c1ccccc1 275262 NBZDLNTWELSDOO-OAHLLOKOSA-N 257.308 3.707 0 50 CHAA CCN(C(=O)COc1ccccc1Cl)c1ccccc1 358967 BWDZIFTZPQESRJ-UHFFFAOYSA-N 289.762 3.772 0 50 CHAA Cc1cc(C)c(C)c(OCC(=O)NC2CCCCCC2)c1 382540 ZKSOABJUVRLOGF-UHFFFAOYSA-N 289.419 3.830 0 50 CHAA COc1ccccc1NC(=O)O[C@@H]1CCCC[C@H]1C 396514 NAPJGNIEIAQPDH-DGCLKSJQSA-N 263.337 3.822 0 50 CHAA COc1ccc(OC(=O)c2ccccc2Cl)cc1 397511 LSSGHRSKHZXKOD-UHFFFAOYSA-N 262.692 3.568 0 50 CHAA O[C@H]1CCCC[C@H]1Sc1nc2ccccc2s1 470160 IPCPHLYCAQONTG-CMPLNLGQSA-N 265.403 3.692 0 50 CHAA Cc1cccc(NC(=O)CCCOc2ccccc2)c1 1779418 XDYTWJADDJRNQO-UHFFFAOYSA-N 269.344 3.793 0 50 CHAA COCCCNCCOc1ccc(Cl)cc1C(C)(C)C 3003885 MBPHQMNDFLITOS-UHFFFAOYSA-N 299.842 3.642 0 50 CHAA COc1ccc(OC)c2c(C)cc(N3CCCCC3)nc12 4997290 FERAXXDBHBNPQZ-UHFFFAOYSA-N 286.375 3.551 0 50 CHAA CCOc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1 6714816 AFPRENHEFCRIOT-UHFFFAOYSA-N 285.347 3.741 0 50 CHAA CCCCN(Cc1ccsc1)C(=O)[C@@H](C)OC(C)C 55226962 KODJFAXTPXUXCE-CYBMUJFWSA-N 283.437 3.690 0 50 CHAA Cc1ccc(S[C@H](C)CN(C)C2CCOCC2)cc1 20998138 IFQDMHBPNJULMY-CQSZACIVSA-N 279.449 3.586 0 50 CHAA COc1ccc(Cl)cc1NC(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101761113 CZNYJRCEGGWUIH-QYAIJTBZSA-N 291.778 3.579 0 50 CHAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 2784021 OAFGHYCNOPLOAQ-VXGBXAGGSA-N 281.281 3.852 0 50 CHAA Fc1ccc(F)c2c1OCC[C@H]2NCc1cccs1 361237002 HXKGVDPDWIZRNW-GFCCVEGCSA-N 281.327 3.640 0 50 CHAA CCC[C@@](OC(=O)CC)(c1ccccc1)[C@H]1CCN(C)C1 71772261 VCMZAYBZVOWQJQ-FUHWJXTLSA-N 289.419 3.587 0 50 CHAA COc1cc2ccccc2cc1CN[C@H]1CCCOCC1 449254854 YVYUNXYZLLKPOM-KRWDZBQOSA-N 285.387 3.507 0 50 CHAA CCc1ccc([C@@H]2CCN(C(=O)c3ccc(C)nc3)C2)cc1 293225373 CLKXCDRGSFLNKP-GOSISDBHSA-N 294.398 3.582 0 50 CHAA CSc1ccc(CN2CCC[C@@H](c3ccncn3)C2)cc1 97823206 AHKYFPWOPWAPEZ-OAHLLOKOSA-N 299.443 3.578 0 50 CHAA CN(C)CCCN(Cc1cccs1)c1ccccc1 96027976 RNUDDEGCFZNQRS-UHFFFAOYSA-N 274.433 3.706 0 50 CHAA Cc1cc2c3c(c1)[C@@H](C)CC1(CCCCC1)N3C(=O)C2=O 253495659 MRXNDOONGSLVEG-LBPRGKRZSA-N 283.371 3.734 0 50 CHAA Cc1ncc(NC(=O)CC2CCC(F)(F)CC2)s1 626245200 CHHVOADFHNNLEP-UHFFFAOYSA-N 274.336 3.606 0 50 CHAA NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 299784888 NCKZPALTUXLPME-AWEZNQCLSA-N 298.773 3.751 0 50 CHAA C[C@H]1CCCc2ccccc2[C@H]1Nc1ncccn1 170596139 AFSWDQXCLCDUHO-WFASDCNBSA-N 253.349 3.602 0 50 CHAA Clc1ccc(-c2nccn2CC[C@@H]2CCCOC2)o1 1857696655 KLELLWQLPBQKBX-NSHDSACASA-N 280.755 3.613 0 50 CHAA O=C(O)c1ccccc1SCCOc1ccccc1 13944176 KNXMIOAEXLFVOJ-UHFFFAOYSA-N 274.341 3.556 0 50 CHAA Nc1cc(-c2ccccc2)nn1-c1nc2ccccc2s1 16607118 QUXLIGSLFKVHIN-UHFFFAOYSA-N 292.367 3.731 0 50 CHAA Cc1cc(Cl)ccc1CN1CCCC[C@@H]1C1(O)CC1 839143390 PNBQAWLXYDEWIM-OAHLLOKOSA-N 279.811 3.528 0 50 CHAA COC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1 90830 UGUWJFLJUFYFQW-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1 133096 GXIYCSNSKFMPFT-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA CC(=O)Nc1ccc(OCc2ccccc2Cl)cc1 471514 JPZSDGFDFSGJKB-UHFFFAOYSA-N 275.735 3.877 0 50 CHAA CC(=O)SCCCCCCCCSC(C)=O 2581156 QJAYCBKJPCEYSJ-UHFFFAOYSA-N 262.440 3.886 0 50 CHAA CC(=O)Nc1cccc(-c2nnc(-c3ccccc3C)o2)c1 4843109 WCKVKQOPXLYPBO-UHFFFAOYSA-N 293.326 3.670 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1 6701210 QBEVQKHJEDRANH-CYBMUJFWSA-N 287.790 3.630 0 50 CHAA CC[C@H](NC(=O)c1c(F)cccc1F)c1ccccc1 6742424 WJTAXUPQDWBMRF-AWEZNQCLSA-N 275.298 3.846 0 50 CHAA Fc1cc(Br)cc2cnn([C@H]3CCCCO3)c12 114545748 DGWXHIXZDXUKHH-LLVKDONJSA-N 299.143 3.637 0 50 CHAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC1CCCCC1 217907484 NIXRWAKIVVHSPX-GJZGRUSLSA-N 296.455 3.745 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]3CCO[C@H]3C2(C)C)C1(C)C 239722610 CDTJVLHIKRCGAJ-NJVJYBDUSA-N 292.419 3.582 0 50 CHAA CC[C@@H](NC(=O)N1CCCCCCC1)c1ccncc1 74438750 ILUYJSSWXQJLEV-OAHLLOKOSA-N 275.396 3.508 0 50 CHAA Cc1ccc(S[C@@H]2C[C@H]3CCCC[C@H]3NC2=O)cc1 450630521 SWTJTPPJSJBBDR-BPLDGKMQSA-N 275.417 3.534 0 50 CHAA O=C(CC1CCCCC1)Nc1c[nH]nc1-c1ccccc1 178501585 VZSDYEKSJMETHV-UHFFFAOYSA-N 283.375 3.986 0 50 CHAA Cc1ccc2ncc(-c3nccn3C(C)C)cc2c1 426503496 LMEWOKMYJOFXOD-UHFFFAOYSA-N 251.333 3.988 0 50 CHAA CC(C)(C)OC(=O)N1C(=O)CCC[C@@H]1c1ccccc1 238084143 VXCZMGHTEDGIIW-CYBMUJFWSA-N 275.348 3.675 0 50 CHAA C[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1 93725430 KRIROHZWSALYAG-LTCOOKNTSA-N 279.383 3.914 0 50 CHAA COc1ccc2c(c1)N=C/C2=C\C=C1C=CN(C)C=C1 334157085 DSYYFEGPVKENMU-LNKIKWGQSA-N 264.328 3.694 0 50 CHAA C[C@@H]1CN(C)CC2=C1Oc1ccc3ccccc3c1C2 96028019 YMGGONRCAIZPMW-GFCCVEGCSA-N 265.356 3.610 0 50 CHAA C[C@@H]1CCCN1Cc1ccc(-c2cn[nH]c2)cc1Cl 96150390 HFHBAKAWVUEFGD-LLVKDONJSA-N 275.783 3.714 0 50 CHAA CCN(CCSc1ccccc1)C[C@@H]1CCCOC1 244641234 GLVHGJVAVFUHET-HNNXBMFYSA-N 279.449 3.527 0 50 CHAA C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccncc1Cl 245446765 LLGNSNBENWELGK-JTNHKYCSSA-N 278.783 3.528 0 50 CHAA Cc1cccc(C2(NC(=O)c3cccn3C3CC3)CC2)c1 534590940 NZKZAASNQWOOKD-UHFFFAOYSA-N 280.371 3.551 0 50 CHAA Cc1ccccc1N1CCC(N[C@@H](C)c2cccnc2)CC1 534661901 NGNLANXPJMIQIU-INIZCTEOSA-N 295.430 3.710 0 50 CHAA CC(C)n1nccc1/C=C/c1ncc(Cl)s1 585136087 PKLFQRVWJLSLFF-ONEGZZNKSA-N 253.758 3.744 0 50 CHAA CCCC[C@H](NC(=O)c1cc(C)oc1C)c1cccnc1 670457179 FOZDOYMDTJUQNP-INIZCTEOSA-N 286.375 3.953 0 50 CHAA CC(C)NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 131180 KPDYHYRSQDRVLV-JLHYYAGUSA-N 295.382 3.803 0 50 CHAA C[C@H]1Cc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2O1 16577887 BTXPPVBODNRCMI-STQMWFEESA-N 281.355 3.501 0 50 CHAA Cc1ccc(C2=CCN([C@H](C)c3nnc(C)o3)CC2)cc1 918186676 REGYGZAQRKOXGN-CYBMUJFWSA-N 283.375 3.537 0 50 CHAA FC(F)(F)Oc1ccc(CN2CCCCC2)cc1 23280682 NTWRZYAZBPXMLC-UHFFFAOYSA-N 259.271 3.571 0 50 CHAA COCc1cccc(CN[C@@H](C)c2ccc(Cl)cn2)c1 274933490 RISLISULCWMKRG-LBPRGKRZSA-N 290.794 3.732 0 50 CHAA Cc1cc(C2CCN(C(=O)C[C@@H]3CCC[C@@H]3C)CC2)on1 2325818027 RQBQLPBQTNBRRX-WFASDCNBSA-N 290.407 3.515 0 50 CHAA Cc1cc(-c2cn([C@H](C)c3ccc(C(C)C)cc3)nn2)on1 2325840014 LXCDYJDDPNJWHB-CYBMUJFWSA-N 296.374 3.974 0 50 CHAA OC[C@@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 215275 OBSMXOMTTVWPPX-QGZVFWFLSA-N 281.399 3.558 0 50 CHAA CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 307479 GWTVMUKCRYINJA-UHFFFAOYSA-N 278.311 3.967 0 50 CHAA Cc1ccc2nc(NC(=O)C3CCCC3)sc2c1 362492 LMLYSKGYUMHEKV-UHFFFAOYSA-N 260.362 3.733 0 50 CHAA CCc1c(C(C)=O)oc2ccc3c(C)cc(=O)oc3c12 452131 YQPFMLGSSPWXGT-UHFFFAOYSA-N 270.284 3.613 0 50 CHAA biogenic Cc1c(F)cccc1NC(=O)COc1ccc(Cl)cc1 565879 RLFBDSBSPGYBHV-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA CSc1ccccc1-c1nc(-c2ccccn2)no1 1397989 DNZLPWBQKKMNJA-UHFFFAOYSA-N 269.329 3.521 0 50 CHAA COc1ccc2c(c1)CCC1=C2CC[C@@H](C(=O)O)[C@H]1C 1670319 LSKSKLUVAZWZLX-IINYFYTJSA-N 272.344 3.526 0 50 CHAA Cc1ccc(OCCCOc2cccc(C=O)c2)c(C)c1 2875541 XIIRPUHFOIBFRY-UHFFFAOYSA-N 284.355 3.964 0 50 CHAA CCCC[C@@H](CC)C(=O)Nc1nnc(C(C)(C)C)s1 2988427 WQILCYDRJYFHAV-SNVBAGLBSA-N 283.441 3.991 0 50 CHAA c1ccc(OCCn2c(C3CC3)nc3ccccc32)cc1 4385565 BGDILPKAWCJMNY-UHFFFAOYSA-N 278.355 3.993 0 50 CHAA Cc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2 4529120 FYBMNYNCNOSAQX-UHFFFAOYSA-N 269.388 3.694 0 50 CHAA COc1ccc(C(=O)Nc2ccc(F)cc2)cc1Cl 4541819 WPKWPLPOABSWNQ-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA C[C@H](NC(=O)c1ccccc1O)C12CC3CC(CC(C3)C1)C2 6668514 PPQYHTFSCYZVGE-UHSVVUDUSA-N 299.414 3.727 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1C 8040871 GVEBHAAVNPUPEA-HOTGVXAUSA-N 297.398 3.948 0 50 CHAA CCN(CC)c1ccc(NC(=O)C2[C@H]3CCCC[C@H]23)cc1 100290439 DCZIUASTBOBRRT-HOTGVXAUSA-N 286.419 3.908 0 50 CHAA S=c1sc(S)nn1-c1ccc(Cl)cc1 3285334 SDKVGOSKIBFBEF-UHFFFAOYSA-N 260.796 3.605 0 50 CHAA Cc1cccc(CN(C(=O)c2csc(C)n2)C(C)C)c1 55243874 GNSJJHGHGSLPLM-UHFFFAOYSA-N 288.416 3.811 0 50 CHAA Cc1sc(/C=C/c2cnc(C(C)C)s2)nc1C(=O)O 352034632 FPWGJRNGZSIXFQ-SNAWJCMRSA-N 294.401 3.900 0 50 CHAA C[C@H](O)CCn1ccnc1-c1cccc(-c2ccco2)c1 67908519 MZLOEMNOSUZMOM-ZDUSSCGKSA-N 282.343 3.581 0 50 CHAA C[C@H]1CCC[C@@H](C)CN1C(=O)CO[C@H]1CCCC[C@H]1C 252515558 LNWXUPKUVXVJTR-WCVJEAGWSA-N 281.440 3.619 0 50 CHAA O=C(Nc1cccc(O)c1)c1scc2c1CCCC2 90996 ZGNBXTUZOQIRDE-UHFFFAOYSA-N 273.357 3.585 0 50 CHAA Cc1cc(Cl)ccc1OCCN1CCCCC1 5023774 OAYDPLWHBMDICC-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA N/C(=C(\C(=O)O)c1ccc2ccccc2c1)c1ccccc1 43761401 GHNOMVYHIPSIMC-ZCXUNETKSA-N 289.334 3.751 0 50 CHAA CC(C)COc1ccccc1-c1ccc(C(=O)N(C)C)o1 426414461 DLPSQPRSHMVWAP-UHFFFAOYSA-N 287.359 3.683 0 50 CHAA COc1ccc(-c2nc(C(C)C)cs2)cc1C=O 725242492 LDTHYRRPSQAQGR-UHFFFAOYSA-N 261.346 3.755 0 50 CHAA C=CC(=O)N[C@H](c1ccc(CC(C)C)cc1)C1CC1 1335284044 NIQXHYXCZPWPJA-QGZVFWFLSA-N 257.377 3.638 0 50 CHAA C[C@H](N[C@@H]1C[C@@H](C)N(C2CC2)C1)c1cc2c(s1)CCC2 166286612 COGVIGNXRLVBQL-MBNYWOFBSA-N 290.476 3.513 0 50 CHAA Cc1cn(C[C@H](C)C(C)C)c(=O)n1-c1ccc(Cl)cc1 1875356113 FYDRTJSRLRZVNT-LBPRGKRZSA-N 292.810 3.893 0 50 CHAA CC(C)(C)c1nc(-c2nc3ccccc3s2)c(N)o1 1775965042 RUNZLXIELMOQPB-UHFFFAOYSA-N 273.361 3.831 0 50 CHAA O=C(O)C[C@H](c1ccccc1)c1cccc(Cl)c1 11629079 YGWFEBLGVWKAGO-CQSZACIVSA-N 260.720 3.947 0 50 CHAA CC(=O)c1oc2ccccc2c1NC(=O)CC(F)(F)F 154066887 YKHJJYBUVDSSPO-UHFFFAOYSA-N 285.221 3.526 0 50 CHAA CC(=O)c1ccc(C)c(-n2ccnc2-c2cnsc2)c1 1857686292 PMVWSHFZJRHPCF-UHFFFAOYSA-N 283.356 3.507 0 50 CHAA C=CC(=O)Nc1cccc(COc2ccccc2)c1C 1120553477 AYTOCNZKFFJGCF-UHFFFAOYSA-N 267.328 3.699 0 50 CHAA CO[C@@H]1[C@H](NC(=O)Nc2ccc(C(C)C)cc2)CC1(C)C 1875354441 VZOPAWBWUXQGRV-HUUCEWRRSA-N 290.407 3.745 0 50 CHAA c1ccc(-c2nnc(-c3ccccc3)n2-c2ccncc2)cc1 258513 SKLFZRLFDWOHMG-UHFFFAOYSA-N 298.349 3.996 0 50 CHAA CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1Cl 152715 VTLWFGZACOOWFR-UHFFFAOYSA-N 288.105 3.857 0 50 CHAA C[C@H](O)Cn1c2ccccc2c2cc(Cl)ccc21 161277 HDRKRXOQDXXAMB-JTQLQIEISA-N 259.736 3.829 0 50 CHAA O=C(Nc1ccccc1)OC(C(F)(F)F)C(F)(F)F 298530 ALMJZSGYPIWRIE-UHFFFAOYSA-N 287.159 3.728 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)Nc1ccc2[nH]ncc2c1 431801 DLPIJXYHYLZKPZ-LBPRGKRZSA-N 281.359 3.702 0 50 CHAA COc1c(Cl)cc(C(=O)NC(C)(C)C)cc1Cl 442370 ZOXKTQVQGASEEM-UHFFFAOYSA-N 276.163 3.530 0 50 CHAA CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1F 1077158 HKMQTDAJWNCOBT-GOSISDBHSA-N 296.345 3.832 0 50 CHAA CCCCC[C@@H](C)NC(=O)c1ccc(Br)o1 2479908 ZFVYCTIRZHJYFW-SECBINFHSA-N 288.185 3.741 0 50 CHAA CCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 2496560 XNIVOPSVZKMGRB-UHFFFAOYSA-N 279.380 3.961 0 50 CHAA c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1 2890914 GOTFOTVSQWHRPI-UHFFFAOYSA-N 291.354 3.689 0 50 CHAA aggregator Cc1cc(OCCCCN2CCCC2)ccc1Cl 2933346 WEJDVUFQRGVQMX-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA F[C@@H](c1nc2ccc(Cl)cc2[nH]1)C(F)(F)F 3832452 AOMNWTOCPWGKKB-ZETCQYMHSA-N 252.598 3.789 0 50 CHAA Cc1ccc2cccc(OC(=O)c3cccs3)c2n1 4321318 QSPCZVHZFALMRP-UHFFFAOYSA-N 269.325 3.824 0 50 CHAA CCN(CC)C(=O)C(C)(c1ccccc1)c1ccccc1 463613 IROPYLIJGJLFSX-UHFFFAOYSA-N 281.399 3.861 0 50 CHAA CC[C@H](NC(=O)Cc1ccccc1C)c1ccccc1 6726951 MJWRTEBJGYBIBZ-KRWDZBQOSA-N 267.372 3.805 0 50 CHAA CCC(=O)Nc1ccc(C)c(NC(=O)c2cccc(C)c2)c1 10778982 WMACSYWDCAANBH-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA COc1ccc(-c2ncc(Cl)cn2)c2ccc(C)nc12 67673912 PXYALSQLLYVSGC-UHFFFAOYSA-N 285.734 3.662 0 50 CHAA FC(F)(Br)C(Cl)(Cl)Br 63148422 JZIAAMATGHHTAT-UHFFFAOYSA-N 292.732 3.500 0 50 CHAA in-vitro O=C(O)c1csc(-c2ccc(C(F)(F)F)c(F)c2)n1 8730100 WNAGSVOVHQPALY-UHFFFAOYSA-N 291.225 3.666 0 50 CHAA O=C(O)/C=C/c1cc(C(F)(F)F)ccc1C(F)(F)F 2569906 MSTZFZJTSGSPPB-DAFODLJHSA-N 284.155 3.822 0 50 CHAA CC[C@H](NC(=O)c1cc(C)nn1C)c1ccc(C(C)C)cc1 2747889 HPQOLYILSNNMJS-INIZCTEOSA-N 299.418 3.733 0 50 CHAA Cc1ccoc1C(=O)Nc1cccc2ccccc12 4851362 WJXARCAHTFCSIW-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA Cc1cc(-c2nnc3cc(C)c4ccc(Cl)cc4n23)[nH]n1 32582146 ZQJCGBCRWSPSLQ-UHFFFAOYSA-N 297.749 3.543 0 50 CHAA Cc1ccc(C)c([C@@H]2CCCN2C(=O)CC(F)(F)F)c1 335759085 WFHOAXUBJFJMEO-ZDUSSCGKSA-N 285.309 3.919 0 50 CHAA CC1(C)CN(Cc2cscn2)C[C@H]1c1ccccc1 426503995 MGNKFWJXHFHFQA-HNNXBMFYSA-N 272.417 3.769 0 50 CHAA COc1ccc(Cl)cc1[C@@]12C[C@H]3CN[C@@H](C[C@@H](C3)C1)C2 601014239 CSBKWFLWMNJGHF-CXUUEIJPSA-N 291.822 3.768 0 50 CHAA Cc1nc(C2CC2)oc1-c1nc(-c2cccs2)no1 273531772 ZCNPJWPLLQVPRP-UHFFFAOYSA-N 273.317 3.639 0 50 CHAA CCCn1ccnc1CN(C)Cc1csc(C(C)C)n1 215659845 HOSSCOWKTSGDSL-UHFFFAOYSA-N 292.452 3.505 0 50 CHAA CCOC(=O)c1cc2ccc(Br)cc2s1 40448025 QNZMCEMVNKFVOA-UHFFFAOYSA-N 285.162 3.841 0 50 CHAA in-vitro COC(=O)c1ccc(CNc2ccccc2SC)cc1 4980390 OXKGBZFPDLNPQU-UHFFFAOYSA-N 287.384 3.807 0 50 CHAA Cc1nc([Si](C)(C)C(C)(C)C)sc1Br 169919170 RKBPKSMLIGSKAS-UHFFFAOYSA-N 292.318 3.930 0 50 CHAA COCCNc1nc(-c2cccc(C)c2)nc2ccccc12 1775567 CGPPGSQJPLCMKA-UHFFFAOYSA-N 293.370 3.664 0 50 CHAA O=C(O)[C@@H](c1ccc(Br)cc1)C1CCCC1 19726570 QXBDOMRNBZRJKA-GFCCVEGCSA-N 283.165 3.808 0 50 CHAA in-vitro c1cnc2cc(-c3ccc4scnc4c3)ccc2n1 1241490631 IFHWFJFJQBEPQD-UHFFFAOYSA-N 263.325 3.907 0 50 CHAA CC(C)C[C@H](NCC[C@@H]1OCC[C@@H]1C)c1ccncc1 1875283869 GUFNJAZXKNGPGK-XIRDDKMYSA-N 276.424 3.574 0 50 CHAA C[C@@H]1C[C@@H](c2ccsc2)CN1C(=O)C1=C(Cl)CC1 1875324017 YMOYLQBEZZAGKR-MWLCHTKSSA-N 281.808 3.739 0 50 CHAA C[C@@H](CC(=O)N[C@@H]1CCCC2(C1)N=N2)c1ccc(F)cc1 1776006940 ZXXRMXJADVCXAF-SMDDNHRTSA-N 289.354 3.540 0 50 CHAA CCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 118141 BZWJMUOEKDRRHN-UHFFFAOYSA-N 281.315 3.547 0 50 CHAA CCN(C(=O)COc1cc(C)ccc1C)c1ccccc1 358961 UKFIFAUSHXISNR-UHFFFAOYSA-N 283.371 3.735 0 50 CHAA O=C1O[C@@H](c2ccccc2)Nc2ccc(Cl)cc21 410037 AURCZBXKBFKGMZ-ZDUSSCGKSA-N 259.692 3.621 0 50 CHAA Cc1cccc(Nc2nc(-c3ccccn3)cs2)n1 612464 YZBDZUOXXAUYMV-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA Cc1c(C(=O)Nc2ccccc2)oc2c1C(=O)CC(C)(C)C2 613115 VIGLOZXNLGUYGN-UHFFFAOYSA-N 297.354 3.995 0 50 CHAA CC(=O)Nc1sccc1C(=O)Nc1ccc(Cl)cc1 1055837 CZSGWTAEYWIIGA-UHFFFAOYSA-N 294.763 3.612 0 50 CHAA CCN(CC)CCOC(=O)Nc1cccc2ccccc12 2015160 RDIBZKPSUBFQEP-UHFFFAOYSA-N 286.375 3.730 0 50 CHAA O=C(O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2521454 FUVYVTRILLYVLA-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA C[C@@H](c1ccccc1)[C@@H](C)OC(=O)c1ccccc1C(=O)O 3132689 MECVHYVOTUSIFV-CHWSQXEVSA-N 298.338 3.734 0 50 CHAA Cc1ccc2c(CC(=O)NCCc3ccccc3)coc2c1 6337649 CJEDLCFAHLSCRP-UHFFFAOYSA-N 293.366 3.643 0 50 CHAA COc1ccc([C@H]2C[C@H]3C[C@@H](c4ccccc4)N2O3)cc1 101170188 HMVKUDOMJCCSHK-FGTMMUONSA-N 281.355 3.887 0 50 CHAA CCCNC(=O)c1ccc(-c2cccc3cnccc23)o1 65491314 YXVVKXWBOAVBHV-UHFFFAOYSA-N 280.327 3.635 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)N1CC[C@H](CC)[C@H]1C 253370294 OWJYKVIRVZWAAY-IPYPFGDCSA-N 293.382 3.630 0 50 CHAA C[C@H]1CC/C(=C/c2nc([C@H]3COc4ccccc4O3)no2)C1 333059264 AWYJMQVUBLBJCG-DJWLAJMSSA-N 298.342 3.786 0 50 CHAA Cc1nn(C)c(C)c1CN1C[C@@H](C(C)C)c2ccccc21 447098435 ONKGGKGRFXUCEY-INIZCTEOSA-N 283.419 3.797 0 50 CHAA c1ccc(Oc2ncccc2CN2CCCCC2)cc1 221272015 DSHSVHISTBRZLJ-UHFFFAOYSA-N 268.360 3.860 0 50 CHAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ccn(C)c1C 952970016 RFVKTEVWKJNVTD-KRWDZBQOSA-N 299.418 3.732 0 50 CHAA Cc1cc(F)ccc1CNc1ccc(C)c(C(=O)O)c1 551059049 HWDDKUBSWIDKOF-UHFFFAOYSA-N 273.307 3.753 0 50 CHAA CC(=O)c1cccc(NC(=O)N(C)C2CCCCC2)c1 1741626 QMVJUSUNRYNAGJ-UHFFFAOYSA-N 274.364 3.686 0 50 CHAA C[C@@]12C[C@@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2 1772817037 FRGROCBLFGWWOC-PBHICJAKSA-N 299.805 3.639 0 50 CHAA CCC[C@H](Nc1ncc(F)c(N(C)C)n1)c1cccs1 1772703036 GCUQDOXAHHVXSL-NSHDSACASA-N 294.399 3.697 0 50 CHAA O=C(NCc1ccc(F)cc1)c1csc2ccccc12 13327468 RMXZALINRLNHST-UHFFFAOYSA-N 285.343 3.970 0 50 CHAA FC(F)(F)c1ccc(OCc2ccccc2)nc1 38537174 GTCSVNJYAKOGBO-UHFFFAOYSA-N 253.223 3.679 0 50 CHAA in-vitro CSc1nc(-c2ccccc2)nc(-c2ccccc2)n1 2031252 KZTKYEIHHXCHCS-UHFFFAOYSA-N 279.368 3.928 0 50 CHAA Clc1ccccc1CCN[C@H](C1CCC1)[C@H]1CCOC1 924854131 QXKLPDPOIQIOEX-DOTOQJQBSA-N 293.838 3.677 0 50 CHAA CCN(CC)C(=O)CCc1ccc(Cl)c(Cl)c1 394439 BFHRGATUTRRSQC-UHFFFAOYSA-N 274.191 3.794 0 50 CHAA CCOC(=O)c1c(C(C)(C)C)oc2ccc(O)cc12 307903 BRCITODEJQWUIL-UHFFFAOYSA-N 262.305 3.613 0 50 CHAA biogenic Cc1ccc(NC(=O)CSc2ccccc2)cc1 407618 SZJOKPRRZBVYLP-UHFFFAOYSA-N 257.358 3.726 0 50 CHAA Cc1ccc2c(C(=O)O)cc(-c3ccncc3)nc2c1C 1459180 GNDKYYUFMPDBSD-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA CCCOc1cccc(C(=O)Nc2cccc(OC)c2)c1 3002411 YYAVTDSNUHFZBZ-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA O=C(CSCc1ccc(F)cc1)Nc1ccccc1 4573439 LYIJFZPGMKYJEK-UHFFFAOYSA-N 275.348 3.698 0 50 CHAA CC(=O)Nc1cccc(NC(=O)Nc2cccc(C)c2)c1 6742204 GPAFSCTUOHIAAM-UHFFFAOYSA-N 283.331 3.597 0 50 CHAA CCN(Cc1ccc(OC(F)F)cc1)C[C@@H]1CCCCO1 216331294 XVDPBHYJDVAIOC-HNNXBMFYSA-N 299.361 3.679 0 50 CHAA CCn1ccnc1[C@H]1CCCCN1CCc1ccc(C)cc1 253430922 YLIJJKMXTWJCNY-GOSISDBHSA-N 297.446 3.981 0 50 CHAA CC1(C)CN(c2noc(C3CC3)n2)C[C@H]1c1ccccc1 426533976 FKXIMZPINAXEKD-AWEZNQCLSA-N 283.375 3.577 0 50 CHAA Cc1cc(F)c(CC(=O)NC2(CC(C)C)CC2)cc1F 620286270 JUXHXWAVLNGCBC-UHFFFAOYSA-N 281.346 3.511 0 50 CHAA CC(C)c1ocnc1C(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 245338804 OPOSAVOLQDAOBA-FRRDWIJNSA-N 276.380 3.591 0 50 CHAA O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 247724779 CZMYRKIVAKHYLK-XXINRUCKSA-N 261.752 3.571 0 50 CHAA CC(C)Nc1ncc2c(Cl)cc(C(F)(F)F)cn12 263639895 NMLWDVLPNXSNAE-UHFFFAOYSA-N 277.677 3.827 0 50 CHAA C[C@@H](NC(=O)c1ccc2scnc2c1)C1=CCCCC1 670448133 HULCXBDCODDFOI-LLVKDONJSA-N 286.400 3.915 0 50 CHAA CCC[C@@H](C(=O)Nc1ccc2c(ccn2C)c1)n1cccc1 952987191 SQQKPXVVLWHZGU-KRWDZBQOSA-N 295.386 3.960 0 50 CHAA CC/C=C(\C)C(=O)N1CC2(CCOCC2)[C@@H]1c1ccccc1 585087217 UUGHYBSNOGOVKU-QRMGNNRRSA-N 299.414 3.723 0 50 CHAA CC[C@@H](Nc1cc(C2CC2)ncn1)c1cccs1 91526897 ZWPVPRVNXJWQJO-LLVKDONJSA-N 259.378 3.979 0 50 CHAA CN(C(=O)Nc1cccc([C@@H](F)C(F)(F)F)c1)C1CC1 1615058977 TVKXZHWHBGQXRX-LLVKDONJSA-N 290.260 3.886 0 50 CHAA Cc1ccc(COc2ccc(CO)cc2Cl)cc1 476147 SHMMZOFXICPFCT-UHFFFAOYSA-N 262.736 3.720 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)CCCc1ccccc1 16580503 HNMGMGXGAYDEBZ-OAHLLOKOSA-N 279.383 3.987 0 50 CHAA O=c1[nH]cnc2scc(-c3ccc4ccccc4c3)c12 18169471 MPDNREGXVQZJCN-UHFFFAOYSA-N 278.336 3.805 0 50 CHAA Brc1ccc2sc(Br)nc2c1 11920205 XJVJGOIARLIDRN-UHFFFAOYSA-N 292.983 3.821 0 50 CHAA in-vitro COC(=O)C[C@]1(C)O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 247862945 WNVJVFWHEQPCPV-MPTYRVRUSA-N 278.392 3.624 0 50 CHAA biogenic COc1ccnc(CSC[C@@H]2CC[C@@H]3C[C@H]3C2)c1OC 1166595361 UUGRGWQKODICDE-JHJVBQTASA-N 293.432 3.768 0 50 CHAA CC(C)c1nc(CN(C)Cc2ccsc2)cs1 46054359 LAVQUDBRLLJZMB-UHFFFAOYSA-N 266.435 3.960 0 50 CHAA c1ccc([C@@H]2CCc3nnc(-c4ccco4)n3CC2)cc1 2100557683 ZFYUKGNNQXUHFF-CQSZACIVSA-N 279.343 3.658 0 50 CHAA C[C@H](NC[C@H](O)c1ccco1)c1cccc2ccsc12 2325744464 KILLUZKSDQRERV-FZMZJTMJSA-N 287.384 3.879 0 50 CHAA COc1ccccc1CC(=O)Nc1cc(Cl)ccc1C 30315 VTFXEONJZKJJBJ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CCCC(=O)c1c(NCc2ccccc2)cc(C)oc1=O 207929 ZYQLOKIFVAZKKZ-UHFFFAOYSA-N 285.343 3.543 0 50 CHAA CCN(CC)CCOc1c(Cl)cccc1Cl 244745 HOTCNUOKQNKWQK-UHFFFAOYSA-N 262.180 3.714 0 50 CHAA Cc1ccc(C)c(NC(=S)NC(=O)c2ccccc2C)c1 309455 ISCMVXDYCWGKHP-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA O=C(COc1ccccc1Cl)Nc1cc(F)ccc1F 355271 CVQMSYLTOUTXAH-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2cccs2)cc1C 370807 PFLJDSVIHIJCCE-LBPRGKRZSA-N 259.374 3.856 0 50 CHAA c1ccc(CCOc2nc3ccccc3s2)cc1 405470 PKMHXMHCPCWQCN-UHFFFAOYSA-N 255.342 3.918 0 50 CHAA O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1Cl 410283 DTJOJPZWXDUSAX-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA O=CN[C@@H](c1ccccc1)c1ccc(Cl)cc1Cl 437725 YHAIDEJRJWLUCE-AWEZNQCLSA-N 280.154 3.829 0 50 CHAA Cc1ccc(C(=O)NCCc2ccccc2)c(Cl)c1 458278 HUYHZHYXQJIMCC-UHFFFAOYSA-N 273.763 3.621 0 50 CHAA CCOc1ccc(NC(=O)CC2CCCCC2)cc1 859501 KTEDZTZCVHPYTM-UHFFFAOYSA-N 261.365 3.994 0 50 CHAA Fc1cc(C(F)(F)F)cc(F)c1Br 2598088 MJDJSTBBLBVDDK-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA CC(C)CCNC(=O)/C=C/c1ccccc1Cl 2856327 NAJIXQNEJKWHPC-BQYQJAHWSA-N 251.757 3.516 0 50 CHAA COc1ccc(CNC2CCCCC2)cc1Br 4685512 BTPGFGCYSXXOID-UHFFFAOYSA-N 298.224 3.880 0 50 CHAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCC1 6747336 DEAPTSOZXZKLAP-CQSZACIVSA-N 281.783 3.556 0 50 CHAA Cc1ccc2nc(C)c(CN3CCCCC3)c(O)c2c1 8700834 FUFZRSBQYMMXIF-UHFFFAOYSA-N 270.376 3.543 0 50 CHAA biogenic CC(C)n1ncc2[nH]c(-c3ccc(Cl)s3)nc21 20201598 BYPZZJTUWHJVIL-UHFFFAOYSA-N 266.757 3.722 0 50 CHAA CCc1ccc(OCc2ccc(C(=O)OC)cc2)cc1 373773 PDFMDHNDDSKTNE-UHFFFAOYSA-N 270.328 3.615 0 50 CHAA CN(CCCOc1cccc(Cl)c1)C(=O)C1CC=CC1 77738299 QJJHOWLKPYNUMG-UHFFFAOYSA-N 293.794 3.534 0 50 CHAA CN(C)CC[C@@H]1CCCCN1Cc1ccc2occc2c1 72468059 ZDHVMIIHLSWWLH-KRWDZBQOSA-N 286.419 3.739 0 50 CHAA CC1(C)C[C@@H](c2nccn2C2Cc3ccccc3C2)CCO1 71681204 PBBXFJJCFGRQRB-INIZCTEOSA-N 296.414 3.896 0 50 CHAA C[C@@H]1CCC2=C(C3(CC2)SCCS3)[C@@]1(C)CO 45071858 JPHRWWSAJLYWHU-MFKMUULPSA-N 270.463 3.682 0 50 CHAA C[C@H](c1ccc(-c2cccc(-n3cnnc3)c2)cc1)N(C)C 96133167 PGVDAIGQNZEBDL-CQSZACIVSA-N 292.386 3.557 0 50 CHAA C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@H]3C(=O)N21 252694550 MAFXGFNNEKUFGD-KEIZMWOVSA-N 292.382 3.578 0 50 CHAA biogenic COCC[C@@H](C)NCCc1c(C)[nH]c2c(C)c(C)ccc12 584888316 PKMXRLMALKNSGY-CYBMUJFWSA-N 288.435 3.650 0 50 CHAA c1cc2c(cc1[C@H]1CCCN1CC1CCCC1)OCCO2 170621955 BQNJAMOUAUKGJO-MRXNPFEDSA-N 287.403 3.785 0 50 CHAA CC(C)CCNc1ccc(Cl)c(C[S@](C)=O)c1 190807981 CEMKKHPORNLVAO-KRWDZBQOSA-N 273.829 3.677 0 50 CHAA Cc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)o1 176486 WJGUZPUWBQZSQT-JYRVWZFOSA-N 287.702 3.586 0 50 CHAA O=C(/C=C/c1ccccc1)N1CCCc2ccccc21 139534 SFOVHKYYGVAXCU-OUKQBFOZSA-N 263.340 3.679 0 50 CHAA CCc1cc(Br)ccc1-n1cccc1C=O 2582737 CXAWYTYTUDQXAQ-UHFFFAOYSA-N 278.149 3.615 0 50 CHAA in-vitro Fc1ccc2oc(N[C@@H]3CCOC4(CCCC4)C3)nc2c1 133451291 KYOBULOQUZVFSP-GFCCVEGCSA-N 290.338 3.871 0 50 CHAA CCCO[C@@H]1CCCN(Cc2ccc(CC)s2)C1 952988770 SCMYKRGOEACCHK-CYBMUJFWSA-N 267.438 3.702 0 50 CHAA O=C(c1ccc(Cl)cc1)N1CCc2ccccc21 294777 HOZHAYZUTHDZCJ-UHFFFAOYSA-N 257.720 3.543 0 50 CHAA CC(C)CC(=O)Nc1ccccc1NC(=O)CC(C)C 475083 LEXORVSZDBRZGJ-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA CCn1cc(C(=O)c2cccs2)c2ccccc21 1049414 COFVRVDZUOIADU-UHFFFAOYSA-N 255.342 3.954 0 50 CHAA CSc1ccccc1C(=O)NCc1ccc(C)cc1 2875967 ZABBMEVBBSCEFQ-UHFFFAOYSA-N 271.385 3.647 0 50 CHAA COCCNCCCCOc1c(C)cccc1C(C)(C)C 3001811 DDHKVTFERDAQCG-UHFFFAOYSA-N 293.451 3.688 0 50 CHAA C[C@@H]1[C@@H](c2ccccc2)N(C)CC[C@]1(O)c1ccccc1 4011747 MIQQNFDIJGZCGD-AYOQOUSVSA-N 281.399 3.587 0 50 CHAA C[C@@H]1CCC[C@H](NCCc2c[nH]c3ccccc23)C1 4989340 CAKPKLPFTPLQEJ-HIFRSBDPSA-N 256.393 3.879 0 50 CHAA Cc1cc(C)cc(NC(=O)Cc2ccccc2C)c1 6699161 ILJDZPNEEDXENZ-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA COc1cccc([C@H](C)NC(=O)Nc2ccc(C)cc2)c1 6699252 MCOKWMPVGCZAGH-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA Cc1cnc(NC(=O)c2ccc3ccccc3c2)s1 7800843 OLOQQUYLWWILHP-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA Cc1cc(C)cc(NC(=O)c2ccc3snnc3c2)c1 8843795 LAKKFDIYAUUUDT-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA O=C(Nc1ccccn1)c1cc2ccccc2s1 21893939 XUNFCHCFICNIRW-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA Cc1cc2c[nH]nc2cc1NC(=O)C[C@H]1CCC[C@@H]1C 347701807 DCJDOGHUKLMXLT-CMPLNLGQSA-N 271.364 3.636 0 50 CHAA O=C(O)c1cc2cc(-c3cccc(Cl)c3)ccc2[nH]c1=O 170622742 NNIKOAGHROPRQZ-UHFFFAOYSA-N 299.713 3.547 0 50 CHAA Cc1cc([C@H]2Nc3cc(Cl)ccc3C(=O)N2C)c(C)o1 119044241 BCCLHIMGCKSLFI-AWEZNQCLSA-N 290.750 3.746 0 50 CHAA Cc1cc(NC(=O)Cc2ccccc2)c2ccccc2n1 285630 JQTXPKJQHBHFPF-UHFFFAOYSA-N 276.339 3.724 0 50 CHAA biogenic c1ccc(CSCCSc2nnc(C3CC3)[nH]2)cc1 253428860 RKIQBPMNPSJVGX-UHFFFAOYSA-N 291.445 3.708 0 50 CHAA CCCCc1nc(-c2nccn2-c2ccc(C)c(O)c2)c[nH]1 77407835 FOHFLYCCEACUTM-UHFFFAOYSA-N 296.374 3.619 0 50 CHAA CN(CCC[C@@H]1CCCO1)C(=O)c1cc(F)ccc1Cl 219119196 DXQLINBHWPNIOI-GFCCVEGCSA-N 299.773 3.510 0 50 CHAA CC(C)c1cc(CN(C)Cc2coc(C(C)C)n2)no1 216442506 TWCYTFHVAIFMEB-UHFFFAOYSA-N 277.368 3.541 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 81132362 QGXBDMJGAMFCBF-HHHNKWSNSA-N 290.447 3.959 0 50 CHAA COC(=O)c1cc(Cl)cc(-c2ccsc2)c1 97757120 VFQWGEORCDAXQA-UHFFFAOYSA-N 252.722 3.855 0 50 CHAA Cc1cc(-n2cnnc2)ncc1/C=C/C1CCCCC1 96163906 GAHYRURVRQPOHX-BQYQJAHWSA-N 268.364 3.564 0 50 CHAA FC(F)(F)c1cccc(OCc2ccncc2)c1 96027416 JYYNLMYEXADLPR-UHFFFAOYSA-N 253.223 3.679 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccncc1)N2 257371824 VDXDYLVGDYUSRS-BMGDILEWSA-N 296.370 3.725 0 50 CHAA Clc1ccc(-c2ccnc3nc(C4CCC4)nn23)cc1 253413755 VPGMORXHVTUHMK-UHFFFAOYSA-N 284.750 3.712 0 50 CHAA Nc1nc2c(Br)ccc(C(F)(F)F)c2s1 216939784 UJMBRRHMBBOEMU-UHFFFAOYSA-N 297.099 3.660 0 50 CHAA C[C@H]1CC[C@@H](CNC2(c3ccc(F)cc3F)CCCC2)O1 170608594 PVOVHZVENKVSNS-JSGCOSHPSA-N 295.373 3.891 0 50 CHAA C[C@H](c1ccsc1)n1ccnc1-c1cccnc1 1875245537 DQDDSCINSMROOE-LLVKDONJSA-N 255.346 3.616 0 50 CHAA C[C@@H](CNc1cncc(Br)c1)c1nccs1 230610782 YKEFKVPSSQZUKS-QMMMGPOBSA-N 298.209 3.516 0 50 CHAA CC(C)(C)c1csc(NC(=O)Cc2ccccc2F)n1 12381784 YVMFIYSSSLEHNV-UHFFFAOYSA-N 292.379 3.761 0 50 CHAA Cc1ccc2oc(C(=O)N3CCc4ccccc4C3)cc2c1 12274830 RBCIQOHMYSAYJG-UHFFFAOYSA-N 291.350 3.940 0 50 CHAA C[C@H](NC(=O)c1c(F)cccc1Cl)C(C)(C)C 12381108 JPOZCSXIWIHUPA-QMMMGPOBSA-N 257.736 3.644 0 50 CHAA COc1ccc(Cl)cc1C(=O)N[C@H](C)C(C)(C)C 12381111 OREJPQQMXJLMCL-SECBINFHSA-N 269.772 3.513 0 50 CHAA Sc1nnc(C(c2ccccc2)c2ccccc2)o1 17946026 YCCKTVQLIQQBMK-UHFFFAOYSA-N 268.341 3.539 0 50 CHAA in-vivo O=C(Nc1ccc(O)cc1)Nc1ccc(-c2ccon2)cc1 1209527165 SWWBUQARQIQQAJ-UHFFFAOYSA-N 295.298 3.691 0 50 CHAA CCCC[C@H](NCc1ccc2c(c1)CCCC2)[C@H](C)O 2325841967 LAQBBVMEFORHPY-KSSFIOAISA-N 275.436 3.595 0 50 CHAA CC(C)c1ccccc1[C@H](C)NC1=NC[C@H]2CC[C@@H](C)CN12 2325864313 LZRQFANVRRUUIK-OWCLPIDISA-N 299.462 3.931 0 50 CHAA Cc1ccc(F)c(C(=O)NCC[C@H]2CCc3ccccc32)c1 1436545803 GIOLLNXRJFKGLD-OAHLLOKOSA-N 297.373 3.984 0 50 CHAA Cc1ccc(-c2nnc(Cc3ccccc3)o2)cc1 42625 ONUKQDKAGUCCKD-UHFFFAOYSA-N 250.301 3.636 0 50 CHAA Cc1ccc(OCC(=O)Nc2cc(C)ccc2C)cc1 69001 FRDTUNCABUNXSU-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA c1ccc(-c2nc(N3CCCC3)nc3ccccc23)cc1 337008 JSAXOTHFRQJSMK-UHFFFAOYSA-N 275.355 3.897 0 50 CHAA CCNC(=O)Oc1c(C)cc(Cl)cc1Br 397750 RASHLCLKLCJACO-UHFFFAOYSA-N 292.560 3.519 0 50 CHAA O=C(Nc1cccc2nsnc12)c1cc2ccccc2o1 443479 YGAASGDZWVBXMS-UHFFFAOYSA-N 295.323 3.690 0 50 CHAA Cc1c(C(=O)N2CCC[C@H](C)C2)oc2ccccc12 462014 IUYWMKLVSKRXFD-NSHDSACASA-N 257.333 3.613 0 50 CHAA COc1ccc(C)cc1NC(=O)[C@@H](C)c1ccccc1 476371 VJGXBBIPVDPXGS-ZDUSSCGKSA-N 269.344 3.746 0 50 CHAA N[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1 4005965 ZQNFUXDRYQQYAQ-IBGZPJMESA-N 289.378 3.623 0 50 CHAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1 4520667 FNYWOWAYWVWKOU-OAHLLOKOSA-N 295.382 3.743 0 50 CHAA CC(C)(C)[C@]1(O)[C@H]2CCCC[C@@H]2C(=O)N1c1ccccc1 4775594 DZYIOWGUAGPDHB-RLFYNMQTSA-N 287.403 3.574 0 50 CHAA Cc1ccc(C)c(OCCCn2ccnc2)c1Cl 4841917 CSXPIXWJFODVLA-UHFFFAOYSA-N 264.756 3.622 0 50 CHAA COc1ccc(CCN(C)Cc2cccc(C)c2)cc1OC 4948488 LGELAFZDEQTBPK-UHFFFAOYSA-N 299.414 3.687 0 50 CHAA Cc1cccc(Cl)c1OCCN1CCCCC1 4989998 RQANIHRWKDXHLY-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA COc1ccc(C)cc1NC(=O)N1[C@H](C)CCC[C@H]1C 6742651 HXVNRUITOVFLHJ-CHWSQXEVSA-N 276.380 3.798 0 50 CHAA Cc1nc2c(s1)[C@@H](N[C@H](C)c1cncc(F)c1)CCC2 225566416 HOPZOCASTKEOQR-RNCFNFMXSA-N 291.395 3.714 0 50 CHAA CCC(=O)N(Cc1ccc(OC)cc1)Cc1cccc(C)c1 55183095 QDVUYFCVPBKVIN-UHFFFAOYSA-N 297.398 3.942 0 50 CHAA CC1(C)CCN(C(=O)c2cncc(-c3ccccc3)c2)C1 134291123 FLYMUZAHJXPWJF-UHFFFAOYSA-N 280.371 3.621 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)N2CCc3ccccc32)c(C)c1 1459206 ZMQCGOLFDHNLKG-HNNXBMFYSA-N 295.382 3.660 0 50 CHAA Cn1cc(-c2nc3ccccc3[nH]2)c(-c2ccccc2F)n1 72129377 WKVWGPFGSOQUEM-UHFFFAOYSA-N 292.317 3.770 0 50 CHAA c1ccc2c(NCCNC3CCCC3)cccc2c1 71771291 IMSIFPXEXMTWPP-UHFFFAOYSA-N 254.377 3.784 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H]1c1ccccc1 239128689 KQIKUEMEPOYEBC-AYOQOUSVSA-N 293.410 3.928 0 50 CHAA COC(=O)c1ccc(CNc2cccc(CF)c2)cc1 96025009 LEDCISRSHODNRJ-UHFFFAOYSA-N 273.307 3.555 0 50 CHAA O=C(Nc1ccnn1C1CCCC1)N1CCCCCCC1 95510039 PJRSMCQZQCUDBS-UHFFFAOYSA-N 290.411 3.796 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2CCCS2)n1 299748119 GCUHYKVVONWIBB-AXFHLTTASA-N 282.409 3.556 0 50 CHAA C[C@H]1CCCc2ccccc2[C@@H]1Nc1ncccn1 170596137 AFSWDQXCLCDUHO-SWLSCSKDSA-N 253.349 3.602 0 50 CHAA C[C@](CC=C(Cl)Cl)(C(=O)O)c1ccccc1 405170785 NJPDKVBMIPGAGJ-GFCCVEGCSA-N 259.132 3.738 0 50 CHAA O=C(c1ccc(F)c(F)c1)N1CC[C@@H]1c1cccs1 1857694188 DISOJWYSDCMEQZ-GFCCVEGCSA-N 279.311 3.614 0 50 CHAA Cc1ccc(NC(=O)Cn2c(C)nc3ccccc32)c(C)c1 5627990 FMISZQCDQBXCSA-UHFFFAOYSA-N 293.370 3.600 0 50 CHAA Cc1ccc(N[C@@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C 12198539 LKAWXYXMOSMQGX-MRXNPFEDSA-N 288.435 3.752 0 50 CHAA COC(=O)c1cc2cccc(C(F)(F)F)c2s1 12336629 WONOABLALBFIRZ-UHFFFAOYSA-N 260.236 3.707 0 50 CHAA CC[C@@H]1CCCCN1CCCn1cnc2ccccc21 19744732 LXNQKACMCHMKRX-OAHLLOKOSA-N 271.408 3.691 0 50 CHAA O=C(Nc1nc2ccccc2n1C1CCCC1)c1ccoc1 133871179 IBUQRWGGOUUBAG-UHFFFAOYSA-N 295.342 3.997 0 50 CHAA Fc1c(-c2nc3cnccc3[nH]2)cccc1C1CC1 1875328912 RYIMHDAOCKYRGD-UHFFFAOYSA-N 253.280 3.641 0 50 CHAA C=CC(=O)N1CCC[C@]1(C)Cc1ccc(C(F)F)cc1 888098562 KPKPLEPXWOPRHK-MRXNPFEDSA-N 279.330 3.734 0 50 CHAA CSc1ccc(Cl)c(C(=O)Nc2cccnc2)c1 224275 GPMRQKSOROHFFJ-UHFFFAOYSA-N 278.764 3.709 0 50 CHAA O[C@@H](c1ccc(Cl)cc1)c1nccc2ccccc12 337426 HKOVMSWNKKIKHC-INIZCTEOSA-N 269.731 3.970 0 50 CHAA OCCCCN[C@@H]1CC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840863 UVVRQQWLHNJBEO-BXUZGUMPSA-N 288.218 3.602 0 50 CHAA Cc1ccc(COC(=O)COc2ccc(C)c(C)c2)cc1 150899 RLMHOVVIRJBKNN-UHFFFAOYSA-N 284.355 3.734 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 241846 MQJJOMILOVWRFI-UHFFFAOYSA-N 297.354 3.935 0 50 CHAA C[C@H]1CCCCN1C1CCN(CCc2ccccc2)CC1 279673 CRUMGYMOSHONKN-KRWDZBQOSA-N 286.463 3.568 0 50 CHAA CC(=O)c1ccc(NCCC(=O)c2ccccc2)cc1 446479 MIVYAZFQSZOXAK-UHFFFAOYSA-N 267.328 3.574 0 50 CHAA COc1ccc(Nc2nnc(C)c3ccccc23)cc1 499874 CLPZGJXKBAKLOK-UHFFFAOYSA-N 265.316 3.690 0 50 CHAA Cc1ccc(CN2CCc3c([nH]c4ccccc34)C2)o1 757512 FQQPDHRKPICQFN-UHFFFAOYSA-N 266.344 3.628 0 50 CHAA CN(C)Cc1ccc(-c2cccc(Cl)c2F)c(CO)c1 2356158657 UGRUDVFGHCZKBN-UHFFFAOYSA-N 293.769 3.700 0 50 CHAA CN(C)C(=O)N1c2ccccc2Sc2ccccc21 3014186 JVEMOBBCUXTLCS-UHFFFAOYSA-N 270.357 3.971 0 50 CHAA in-vivo O=C1CC[C@@H](c2ccccc2)N1C(=O)c1ccc(Cl)cc1 4010680 JWYWOZSXXJIVTQ-HNNXBMFYSA-N 299.757 3.844 0 50 CHAA O=C(O)c1ccccc1NCc1ccccc1Cl 4636447 ASWGAADDSLXJHP-UHFFFAOYSA-N 261.708 3.650 0 50 CHAA COc1ccc([C@@H](C)NC(=O)Nc2ccccc2C)cc1 6699243 KVCJOZVTVSXANF-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA Cc1noc(C)c1CN[C@H](C)[C@H]1C[C@H]1c1ccccc1 248259626 QANRNMUWCPZKAL-LYRGGWFBSA-N 270.376 3.573 0 50 CHAA Cc1ccc2[nH]c(C(=O)N(C)[C@@H](C)c3ccon3)c(C)c2c1 67672906 IRZGKZXJRLOZFT-LBPRGKRZSA-N 297.358 3.606 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)Nc1ccccc1F 6850763 IZKMPVCLQCXBEO-ZDUSSCGKSA-N 286.350 3.969 0 50 CHAA Cc1cc(C)c2c(N)c(-c3ccncc3)sc2n1 44901045 HAKYLIJORQFJNE-UHFFFAOYSA-N 255.346 3.557 0 50 CHAA CCCCNC[C@H]1COc2c(C)cc(Cl)c(C)c2C1=O 96026842 WDRDIOBNUTZOIX-LBPRGKRZSA-N 295.810 3.538 0 50 CHAA CCN(O)C(=O)OCC1c2ccccc2-c2ccccc21 95627588 HTBJENWMKDBHRJ-UHFFFAOYSA-N 283.327 3.647 0 50 CHAA O=C(CCc1ccoc1)NC1(Cc2ccccc2)CCCC1 182978921 QVWLLZJHTPWARK-UHFFFAOYSA-N 297.398 3.884 0 50 CHAA COc1ccc(C(F)(F)F)c(F)c1Br 261494377 WATQBUWFAVYMDL-UHFFFAOYSA-N 273.023 3.616 0 50 CHAA CC(C)c1noc([C@H](C)NCc2cccc3cc[nH]c23)n1 952966906 KTNZLUHCWRNEPW-NSHDSACASA-N 284.363 3.525 0 50 CHAA Cc1n[nH]cc1CNc1ccc(Oc2ccccc2)cn1 170596928 ZFCIBKSJRIZSNA-UHFFFAOYSA-N 280.331 3.518 0 50 CHAA CC(C)CC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 14832592 IEOFAWMFSYQTGF-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA O=c1c2c([nH]c3ccccc13)C(=C1CCCC1)CC2 18283288 AEJMHTYAQKKYTD-UHFFFAOYSA-N 251.329 3.802 0 50 CHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)NC(C)(C)C2 19640158 UOIZCSYSAXLUDJ-SFHVURJKSA-N 297.398 3.718 0 50 CHAA Cc1cccc(N[C@@H](C)c2cn(-c3ccccc3)nn2)c1 150836688 MKXAZFHLNFLPBA-AWEZNQCLSA-N 278.359 3.749 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCCC12CCCC2 1875264072 OGMQNIDEGUAALP-UHFFFAOYSA-N 279.771 3.676 0 50 CHAA FC(F)(F)c1cccc(-c2ccn(C3CCOCC3)n2)c1 1875290199 FOCUSIFJHKGKGE-UHFFFAOYSA-N 296.292 3.920 0 50 CHAA FC(F)c1cnc(N2C[C@H](F)C[C@@H]2c2ccccc2)nc1 1875306549 KBOSZQUVNUWBFZ-CHWSQXEVSA-N 293.292 3.704 0 50 CHAA Cc1cc(NC(=O)[C@@H]2CC[C@H]2c2ccccc2)cnc1C 1875328921 SQFFMPRYPCYUTR-DLBZAZTESA-N 280.371 3.831 0 50 CHAA Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccccc2)c1 30447 SQGGPWGUQQMWOZ-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA O=C(Cc1ccc(F)cc1)Nc1nc2ccccc2s1 73881 MYYDFFRHMBEAAO-UHFFFAOYSA-N 286.331 3.617 0 50 CHAA C[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2)C1 341187 UQWNQSQLJJGULA-JTQLQIEISA-N 286.400 3.707 0 50 CHAA COc1ccc2c(c1)CCC1=C2CC[C@H](C(=O)O)[C@@H]1C 1670316 LSKSKLUVAZWZLX-YGRLFVJLSA-N 272.344 3.526 0 50 CHAA FC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 2506626 PGKMVPFJFKOUDA-INIZCTEOSA-N 255.336 3.652 0 50 CHAA Cc1ccccc1CSCCNC(=O)c1ccccc1C 2817605 QVMAHZNDMXJYDG-UHFFFAOYSA-N 299.439 3.967 0 50 CHAA CCCCOc1ccc(C(=O)N2CCC(C)CC2)cc1 2880176 RSYRJRNPXRNWEJ-UHFFFAOYSA-N 275.392 3.738 0 50 CHAA CCCCCCOc1ccc([C@@H](O)CCC(=O)O)cc1 4517787 WJEYJYLPLPNYTA-HNNXBMFYSA-N 280.364 3.544 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)c(C)c1 6731773 BZQWPVYFQYHBKR-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA O=C(Nc1ccc(OCCc2ccccc2)cc1)C1CC1 8723119 YYJZDUSAQIRNJS-UHFFFAOYSA-N 281.355 3.657 0 50 CHAA Cc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1 815059 ZIGRXTSTFNWCHD-UHFFFAOYSA-N 294.310 3.608 0 50 CHAA CC(=O)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1 65525504 PGEMCLMOYRIKQS-CQSZACIVSA-N 299.336 3.897 0 50 CHAA CCOC(=O)c1c(-c2ccc(OC)cc2)cn2ccccc12 3883482 ABHJVAZWQJYWSZ-UHFFFAOYSA-N 295.338 3.792 0 50 CHAA CN(CCC[C@H]1CCCO1)C(=O)c1cc(F)ccc1Cl 219119282 DXQLINBHWPNIOI-LBPRGKRZSA-N 299.773 3.510 0 50 CHAA COC(=O)c1ccc(-c2ccc(Cl)c(F)c2)cc1 6379953 MZQWYZCTCRTZHU-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1cc(-c2ccccc2)on1 82138395 CHJPRLJVYCBIGA-HNNXBMFYSA-N 296.370 3.912 0 50 CHAA CCCOc1c(Cl)cc(Br)cc1OC 95495710 SAMKMGGLRKLFKE-UHFFFAOYSA-N 279.561 3.900 0 50 CHAA Cc1cc2c3c(c1)[C@H](C)CC1(CCCCC1)N3C(=O)C2=O 253495658 MRXNDOONGSLVEG-GFCCVEGCSA-N 283.371 3.734 0 50 CHAA COC(=O)c1cc(Br)cc(C(F)(F)F)c1C 575713716 XYSCGGKJDWBLHC-UHFFFAOYSA-N 297.070 3.563 0 50 CHAA Clc1ccc(CSc2nncc3ccccc23)nc1 135462156 BBQHUQFRMBIJJE-UHFFFAOYSA-N 287.775 3.971 0 50 CHAA CCCOc1ccc(NC(=O)c2occc2C)cc1 12274742 CCOJAICIGXYUJC-UHFFFAOYSA-N 259.305 3.629 0 50 CHAA O=C(O)Cc1cccc(-c2c(O)ccc3ccccc23)c1 1857735631 IFNVJIGHCMVJHZ-UHFFFAOYSA-N 278.307 3.840 0 50 CHAA COC(=O)c1c(C)oc2ccc(OCC=C(C)C)cc12 307881 RXARWFPBOSBXMO-UHFFFAOYSA-N 274.316 3.873 0 50 CHAA biogenic Cc1ccc([C@H](O)c2ccc(Br)cc2)cc1 36407022 OZBSVWMYQPYYSC-AWEZNQCLSA-N 277.161 3.839 0 50 CHAA in-vitro CCc1cnc(-c2ccc3sc(C)nc3c2)nc1 1243935129 QKXAJFDAFOQFHR-UHFFFAOYSA-N 255.346 3.624 0 50 CHAA CC(C)(C)c1ccc(CCNc2cccc(C(=O)O)n2)cc1 2325776545 XBIHEDNZCZAJHT-UHFFFAOYSA-N 298.386 3.732 0 50 CHAA Cc1cc(C(=O)N=c2cc(CC(C)(C)C)o[nH]2)c(C)s1 2325840918 XJYNAYGZNDGGQR-UHFFFAOYSA-N 292.404 3.616 0 50 CHAA CN(C)c1cccc(C(=O)Nc2cccc(Cl)c2)c1 60787 CVTHNNWZRJCXFN-UHFFFAOYSA-N 274.751 3.658 0 50 CHAA O=C(O)c1ccccc1C(=O)c1cccc2ccccc12 236302 OXCYAVHGYGKEJY-UHFFFAOYSA-N 276.291 3.769 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)NCc1ccccc1 395366 OYUSEAURFKRCQH-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA CC1(C)NN(c2ccccc2)C(=S)N1c1ccccc1 446257 JYKVSBUOMRIMIE-UHFFFAOYSA-N 283.400 3.539 0 50 CHAA Cc1cccc(OCCC(=O)Nc2ccc(F)c(F)c2)c1 455392 JAIGSEVMLZARAT-UHFFFAOYSA-N 291.297 3.681 0 50 CHAA COc1cc(C=O)ccc1OC(=O)c1ccc(C(C)C)cc1 1060325 RCMBUAQVYSGDHK-UHFFFAOYSA-N 298.338 3.850 0 50 CHAA CCN(CC)CCCOc1c(C)cccc1Cl 2899449 ZLSSYEQUTMGISH-UHFFFAOYSA-N 255.789 3.759 0 50 CHAA CCCCS(=O)(=O)Nc1cc(Cl)cc(Cl)c1 6698558 SCUNXUWQPZOXJC-UHFFFAOYSA-N 282.192 3.535 0 50 CHAA CC(C)[C@H](Cn1cccn1)NCC(C)(C)Cc1ccccc1 225409920 PYNJDZAVPKXLDR-SFHVURJKSA-N 299.462 3.766 0 50 CHAA O=C1CCCC(=O)C1C1c2ccccc2Oc2ccccc21 102763514 HBBVDKIONWHKSB-UHFFFAOYSA-N 292.334 3.863 0 50 CHAA O=C(CC(=O)C(F)(F)F)c1cc(Cl)ccc1Cl 100503231 ASSCOENQJVQDRE-UHFFFAOYSA-N 285.048 3.698 0 50 CHAA C[C@@H](Cc1ccc2c(c1)OCO2)c1nc2ccc(F)cc2[nH]1 67695911 HBKUIUNKWHYKCS-JTQLQIEISA-N 298.317 3.777 0 50 CHAA C[C@H](NC(=O)Cc1cccnc1)c1ccc2ccccc2c1 171916953 CHNAYVFDYAODDE-AWEZNQCLSA-N 290.366 3.655 0 50 CHAA Oc1cc(O)c(-c2cccc(C(F)(F)F)c2)c(Cl)n1 5626221 UDXLBWATOSGLQT-UHFFFAOYSA-N 289.640 3.832 0 50 CHAA CC(C)[C@H](NC[C@H]1CC=CCC1)c1nc(C2CC2)no1 122949598 JSERQIRYJMGKNG-JSGCOSHPSA-N 275.396 3.590 0 50 CHAA Fc1ccc(-c2cnn3c(-c4cccnc4)ccnc23)cc1 71376475 YTJCDTPSFGVMOW-UHFFFAOYSA-N 290.301 3.597 0 50 CHAA CC(C)Oc1ccccc1-c1cccc2ccnn12 72161567 KGDMSWJVQZPUIE-UHFFFAOYSA-N 252.317 3.789 0 50 CHAA COc1ccc(-c2nc3cc(C)ccc3cc2CO)cc1F 426478892 KNEHUQOTRDBOKA-UHFFFAOYSA-N 297.329 3.850 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2ccncc2)C1 91707911 XPQMWPBKXRDKAZ-GOSISDBHSA-N 286.419 3.957 0 50 CHAA CCC[C@@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)C[C@]1(C)O 245261316 KRWCRLSHEPHBQC-KFZJALRRSA-N 289.375 3.816 0 50 CHAA CCCN(CCC1=CCCCC1)Cc1cnn(C)c1 1506424877 CVUYSSHLKKQXGO-UHFFFAOYSA-N 261.413 3.523 0 50 CHAA COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccccc2)c1 466353 LOJQXKHHWUOMJX-DHZHZOJOSA-N 296.322 3.517 0 50 CHAA O[C@@H]1CCC[C@]12CCCN(Cc1ccc(F)c(Cl)c1)C2 1704297001 BYRNBQJGJIBKIZ-HZPDHXFCSA-N 297.801 3.606 0 50 CHAA Cc1cnc([C@@H](C)Nc2ccc(Cl)c(F)c2)o1 336469586 ZILINNGDRKCUBR-MRVPVSSYSA-N 254.692 3.949 0 50 CHAA C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)CCC[C@H]12 5276482 TUAKQCBZMOACQA-KMSCNQLFSA-N 292.463 3.751 0 50 CHAA CC(C)Oc1cccc(/C=C2/SC(=S)N=C2O)c1 17008165 OMFWLYLAOJXAOG-YRNVUSSQSA-N 279.386 3.803 0 50 CHAA CC(C)C1=NO[C@@H](c2nc(-c3cccc(Cl)c3)no2)C1 19146248 VBESPLKHOZTUQE-GFCCVEGCSA-N 291.738 3.863 0 50 CHAA Cc1nc2cc(-c3ccc4c(c3)CN(C)C4=O)ccc2s1 1243937955 ZNLPCEZLCUZTJI-UHFFFAOYSA-N 294.379 3.857 0 50 CHAA Cc1cc2cc(-c3ccc([C@@H](O)C4CC4)s3)ccn2n1 1875302259 HRCKNXPWJFRCAE-INIZCTEOSA-N 284.384 3.815 0 50 CHAA Cc1nn(C(C)C)cc1NC(=O)Nc1ccc(F)cc1F 2325777676 UXXIWWXQZBUBNK-UHFFFAOYSA-N 294.305 3.695 0 50 CHAA CC1(C)Cc2cc(C(=O)N3CC[C@H]3CC3CC3)sc2C1 2325873670 PITOJDWBPPDEAI-ZDUSSCGKSA-N 289.444 3.888 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)NC1CCCCCC1 35540 BYNQYIFSLUHTNV-UHFFFAOYSA-N 295.810 3.866 0 50 CHAA C[C@H]1S[C@@H](c2ccccc2)N(Cc2ccccc2)C1=O 208577 XCLUQWGMVIXYIU-DYVFJYSZSA-N 283.396 3.849 0 50 CHAA CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 408062 XALFPKYELSESKS-UHFFFAOYSA-N 269.344 3.954 0 50 CHAA CCC(=O)Nc1ccc(Br)c2ccccc12 461450 NVFLICMEEOZSIS-UHFFFAOYSA-N 278.149 3.951 0 50 CHAA CCN(CC)C(=O)C[C@H](c1ccccc1)c1ccco1 552337 CSDKRFMEFOJJRL-OAHLLOKOSA-N 271.360 3.670 0 50 CHAA Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1 1392798 DAPFHKNFOZNRMW-UHFFFAOYSA-N 272.329 3.930 0 50 CHAA Cc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)n1 1514599 LNUDTUYHTYKYBK-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1 2532579 GZEMJWSTADRWPR-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA Cc1sc2ncnc(N3CCC[C@H](C)C3)c2c1C 2876401 DKLFDWKNQKSJAS-VIFPVBQESA-N 261.394 3.544 0 50 CHAA CCCCCC[C@H](C)S(=O)(=O)N(C)c1ccccc1 3137102 LZWJSZRQEVHSAB-AWEZNQCLSA-N 283.437 3.812 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)o2)cc1Cl 4858182 MUTYJGQGGVNBQD-UHFFFAOYSA-N 265.696 3.502 0 50 CHAA Cc1cc(N2CCC[C@@H]2C[C@@H]2C[C@H]3CC[C@H]2C3)ncn1 225424012 QQLMAALHLFTSFJ-YHUYYLMFSA-N 271.408 3.580 0 50 CHAA CC[C@@H](Nc1ccccc1)c1nc(C)nn1-c1ccccn1 65429217 VATOBHBMJVAYNI-OAHLLOKOSA-N 293.374 3.534 0 50 CHAA COc1ccc(-c2cn3c(C)c(C(C)=O)sc3n2)cc1 1395341 DPKVKLFDYJZWJI-UHFFFAOYSA-N 286.356 3.582 0 50 CHAA Fc1ccc(Br)c(F)c1OC(F)(F)F 307115488 WDVASDORAKSUSV-UHFFFAOYSA-N 276.986 3.626 0 50 CHAA CNc1cc(-c2cc(C(F)(F)F)ccn2)c2cc[nH]c2n1 72165202 OMEXPYMEQOEQLK-UHFFFAOYSA-N 292.264 3.685 0 50 CHAA O=C(O)c1ccc2scc(-c3ccncc3)c2c1 148268568 QAFHXCAKHIQMBQ-UHFFFAOYSA-N 255.298 3.662 0 50 CHAA FC(F)Cn1cc(N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cn1 128703138 XCWUOYUYOAAWPO-RKDXNWHRSA-N 297.271 3.681 0 50 CHAA CSc1ccccc1CN1CCC([C@@H](C)N(C)C)CC1 77454738 FOUOTAMVTVCEIH-CQSZACIVSA-N 292.492 3.571 0 50 CHAA CC1(CN[C@H]2CCOC3(CCOCC3)C2)CCCCCC1 334474314 MMZSHAPVRSKDSI-INIZCTEOSA-N 295.467 3.665 0 50 CHAA CC[C@](C)(NCc1cnc(Cl)s1)c1nccs1 175452273 NGBPTIIMIYFKHF-NSHDSACASA-N 287.841 3.668 0 50 CHAA O=C(C1CCC(F)(F)CC1)N1CC(Cc2ccccc2)C1 378502511 YZTNGPITOMHVBZ-UHFFFAOYSA-N 293.357 3.513 0 50 CHAA CCCN1CCC(N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)CC1 138587747 QWKNMBPZRXEFQS-AEFFLSMTSA-N 278.484 3.761 0 50 CHAA Cn1c(CN2CCCC3(CCOCC3)C2)cc2ccccc21 97696322 NFHBUELOAUQXMT-UHFFFAOYSA-N 298.430 3.571 0 50 CHAA COC(=O)c1cc(Cl)c2c(c1)C1(CC1)CC(C)(C)O2 140779385 RLRRZBSDTKQTDX-UHFFFAOYSA-N 280.751 3.719 0 50 CHAA c1ccc(-c2ccccc2-c2nc([C@H]3CCOC3)no2)cc1 96140988 MRJQNPQJFOLXOI-AWEZNQCLSA-N 292.338 3.908 0 50 CHAA O=C1[C@H]2CCC[C@H]1[C@]1(O)CCCC[C@@H]1[C@H]2c1ccccc1 245239317 HRLRAZZTFFAGBS-ATIFRJIPSA-N 284.399 3.691 0 50 CHAA biogenic COc1ccc2[nH]c(CN[C@@H](C)CC(F)(F)F)cc2c1 824758451 DWSRTCCVNMOPTM-VIFPVBQESA-N 286.297 3.607 0 50 CHAA C/C(=C\c1ccccc1)CNCc1cncn1CC(C)C 952869705 NEUXQLZGSDUKPK-CXUHLZMHSA-N 283.419 3.732 0 50 CHAA c1ccc(CN2C[C@H]3[C@@H](c4ccccc4)C[C@H]3C2)cc1 166618714 ZBAUXQDRYYCZQY-IPMKNSEASA-N 263.384 3.922 0 50 CHAA Fc1ncc(Br)cc1OCc1ccccc1 95616391 XCCUAQPTKFITSD-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA in-vitro Cc1ccc(-c2cncc([C@@H]3OCC[C@H]3C(=O)O)c2)cc1C 657206223 CBUISZWDKCZWFW-SJORKVTESA-N 297.354 3.528 0 50 CHAA Cc1cc(NC[C@@]2(C)CCCO2)c2ccccc2n1 94804720 UWKKCMTUHWUQBU-MRXNPFEDSA-N 256.349 3.524 0 50 CHAA CCCn1c(-c2ccc(N)cc2)nc2ccccc21 5071999 JIRGLJLYLOWMPD-UHFFFAOYSA-N 251.333 3.696 0 50 CHAA CC(C)Oc1cccc(NC(=O)c2ccccc2)c1 12138108 HXQJZEQKOYPLTA-UHFFFAOYSA-N 255.317 3.726 0 50 CHAA CCCOc1ccc(/C=C/C(=O)NC2CCCC2)cc1 1778373 PLVGRSHRPRJRAO-FMIVXFBMSA-N 273.376 3.547 0 50 CHAA O[C@H]1CCCC[C@@H]1n1ccnc1-c1ccc2ncccc2c1 1857688247 YXEMNBGCIJBQOZ-IRXDYDNUSA-N 293.370 3.574 0 50 CHAA Cc1nc(NC2CCCC2)c2c(C)c(C)sc2n1 572946 NIQDSIUZMVFBEA-UHFFFAOYSA-N 261.394 3.971 0 50 CHAA Cc1cc(Br)ccc1NC(=O)c1ccoc1 9514790 QMTSXZNIIYOKMR-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA CC(C)c1cccc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)c1 2325863228 AXNUJTTTZJSZLN-VKJFTORMSA-N 299.462 3.931 0 50 CHAA CC[C@H]1OC(=O)c2cc(-c3ccnc4[nH]ccc34)ccc21 2325873756 SGGJSKNBTCRJLE-OAHLLOKOSA-N 278.311 3.851 0 50 CHAA CCC(C)(C)CCNC(=O)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 2325880190 XZZJSZOLLFKFSI-RFBLXINOSA-N 292.467 3.937 0 50 CHAA Cc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 247730 CNQCMKHNIQPEMO-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2C)cc1OC 361960 ZEEDBILELSYUBC-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC(C)=CCOc1ccc2c(C)c(C)c(=O)oc2c1 388779 JPXNBDJQCQURSE-UHFFFAOYSA-N 258.317 3.755 0 50 CHAA biogenic CC[n+]1c(/C=C/Nc2ccccc2)sc(C)c1C 406361 MHZFUYIJOTUCTJ-UHFFFAOYSA-O 259.398 3.755 0 50 CHAA Cc1ccc(C2=N/C(=C/c3sccc3C)C(=O)O2)cc1 430141 UBRFLUPZKHBHEE-UKTHLTGXSA-N 283.352 3.709 0 50 CHAA COc1ccc(C(=O)CCNc2ccc(C)cc2)cc1 446204 AHQAIRLTDATYSF-UHFFFAOYSA-N 269.344 3.689 0 50 CHAA CCOc1cccc(C(=O)Nc2cccc3cccnc23)c1 556540 QLROKNUWSYFLHE-UHFFFAOYSA-N 292.338 3.886 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)c1cccs1 1052205 JQWLBRXPVGGQEN-UHFFFAOYSA-N 257.358 3.650 0 50 CHAA O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1 1758771 GWVWUZJOQHWMFB-LJQANCHMSA-N 290.362 3.656 0 50 CHAA biogenic COc1cccc(OCCCCN2CCCCCC2)c1 2825265 MHIZBYIPGGYXHT-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA Cc1cc(C)cc(OS(=O)(=O)c2ccc(Cl)cc2)c1 3000124 AOHQPLHKOOOYOO-UHFFFAOYSA-N 296.775 3.725 0 50 CHAA CCOc1ccccc1NC(=O)NCc1ccc(F)cc1 6742460 GVFZGQHHJKCGLN-UHFFFAOYSA-N 288.322 3.546 0 50 CHAA Cc1nc2ccccc2c(O)c1CN(C)Cc1ccccc1 8584566 GJRLAFXGKXGLNH-UHFFFAOYSA-N 292.382 3.881 0 50 CHAA COc1cc(NCc2sccc2C)cc(OC)c1 19909430 AYWPSYKRUNXDBH-UHFFFAOYSA-N 263.362 3.686 0 50 CHAA C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 36025260 KRIROHZWSALYAG-DACLVMHWSA-N 279.383 3.914 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccccc2CCN)cc1 67910320 RFBHFNJUVZVNQM-ZDUSSCGKSA-N 255.361 3.562 0 50 CHAA CCN1C(=O)c2cc(Cl)ccc2N[C@H]1c1ccccc1 71771438 ILPNRJRETXVUBB-OAHLLOKOSA-N 286.762 3.926 0 50 CHAA O=C(N[C@@H]1CCOC2(CCCC2)C1)c1coc2ccccc12 159323967 NYDLUGVWECMUEB-CYBMUJFWSA-N 299.370 3.654 0 50 CHAA CCOC(=O)CCc1csc(-c2ccc(F)c(C)c2)n1 190120943 GXTRQTZXWQAEHB-UHFFFAOYSA-N 293.363 3.753 0 50 CHAA CCN(CC)c1ccc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1 239296712 DCZIUASTBOBRRT-FVQHAEBGSA-N 286.419 3.908 0 50 CHAA Cc1nc([C@@H]2CCCN2C(=O)N(C)C2CCCC2)cs1 241383224 MTKMOZCWXVZRNU-AWEZNQCLSA-N 293.436 3.583 0 50 CHAA CC[C@](C)(O)CN1CCC(c2cccc3cnccc23)CC1 365103557 ZUIHUHGPKAEOHP-IBGZPJMESA-N 298.430 3.575 0 50 CHAA CC(C)c1cnc(NC(=O)NC2(C)CCCC2)s1 408367797 XWSFXTHRKSYDNX-UHFFFAOYSA-N 267.398 3.721 0 50 CHAA Cc1ccccc1CC(=O)N[C@H](c1ncccc1C)C1CC1 534589077 IPANZHVFUFHMEX-IBGZPJMESA-N 294.398 3.508 0 50 CHAA Cc1ccc2c(CCNC(=O)[C@@H]3CC3(C)C)c(C)[nH]c2c1C 952975202 SIWMXQPJHKQMON-INIZCTEOSA-N 298.430 3.798 0 50 CHAA CC(C)(O)c1cncc(-c2cnc3cccc(F)c3c2)c1 1240671633 SPENYUJUWCXRKH-UHFFFAOYSA-N 282.318 3.663 0 50 CHAA Cc1cc(F)ccc1-c1nccn1[C@@H]1CCC[C@H](CO)C1 1857719116 DUIVYMUOMNOBPE-DZGCQCFKSA-N 288.366 3.721 0 50 CHAA CC(C)c1cccc([C@@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)c1 2325863226 AXNUJTTTZJSZLN-RKVPGOIHSA-N 299.462 3.931 0 50 CHAA Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1 30739 VEBZADRJUGSNPS-CQSZACIVSA-N 269.344 3.709 0 50 CHAA COC(=O)c1cc(-c2ccccc2)nc2ccccc12 119586 FDNMMBMNYRTPLC-UHFFFAOYSA-N 263.296 3.688 0 50 CHAA COc1ccccc1NC(=O)COc1ccccc1C(C)C 133449 TZYDHSUVEDHPIB-UHFFFAOYSA-N 299.370 3.836 0 50 CHAA Cc1cccc(NC(=O)c2cccc3ccccc23)n1 326784 YWBQGTAROKCSLP-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA COc1ccc(-c2noc(CC3CCCCC3)n2)cc1 462788 HMBCEDVTSJAYLW-UHFFFAOYSA-N 272.348 3.868 0 50 CHAA CCN(C(=O)Cc1ccc(C)cc1)C1CCCCC1 465353 WMXYYEXYBTUCQJ-UHFFFAOYSA-N 259.393 3.719 0 50 CHAA COC(=O)c1ccc(COc2ccc3ccccc3c2)o1 465767 JRNFUWKVSHFCQA-UHFFFAOYSA-N 282.295 3.798 0 50 CHAA CC[C@@]1(C)C[C@](CC(=O)O)(c2ccc(C)cc2)CCO1 2930279 JIZLCLRKAOQRQP-IRXDYDNUSA-N 276.376 3.687 0 50 CHAA biogenic Cc1nc2c(C)cccc2c(O)c1CN1CCCCCC1 8714602 NFPJNMWIZIPSSF-UHFFFAOYSA-N 284.403 3.933 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(F)cc1F 22204736 RSJXFPVCFSEOMI-QGZVFWFLSA-N 298.336 3.990 0 50 CHAA CC1=CC[C@@H]2CN(C(=O)c3cccc4cc[nH]c34)C[C@@H]2C1 71762188 NSTZQTLIYQFBLS-CABCVRRESA-N 280.371 3.596 0 50 CHAA CC(C)(C)c1nc(COC(=O)CCc2cccs2)co1 253392779 FTMNWKAQGOECMX-UHFFFAOYSA-N 293.388 3.710 0 50 CHAA C[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3ccccc3c2)C1 72431418 PTBVAEHGABMZTM-LSDHHAIUSA-N 297.398 3.866 0 50 CHAA CC(=O)C1(c2ccccc2)CCN(Cc2ccsc2)CC1 72120775 INFHLRQPZMJRHX-UHFFFAOYSA-N 299.439 3.871 0 50 CHAA Cc1cnc([C@H](C)NC(=O)c2occc2C(C)C)s1 284733621 GTFCCOITYDXIEI-JTQLQIEISA-N 278.377 3.659 0 50 CHAA C[Si](C)(C)[C@@H](c1ccccc1)n1nnc2ccccc21 195775446 FDJXEXBTVVENFX-INIZCTEOSA-N 281.435 3.898 0 50 CHAA N=c1ccc(Br)c(-c2ccc(Cl)cc2)[nH]1 585672407 ARTDOHKUOIPFAN-UHFFFAOYSA-N 283.556 3.577 0 50 CHAA O=C(C[C@H](c1ccccc1)c1ccccc1F)NCC1CC1 11761745 PCCPRNRFPQOEGI-QGZVFWFLSA-N 297.373 3.874 0 50 CHAA CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc(Cl)cc1 11841918 FWSSUOQAZYQIAX-INIZCTEOSA-N 287.790 3.950 0 50 CHAA CNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 13118303 QJJHVTCDNCFOQD-MYMYQCDVSA-N 283.415 3.579 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)N2CCC[C@H](C)C2)cc1 13668163 QXTBGRIRUFYZFM-UONOGXRCSA-N 277.433 3.734 0 50 CHAA Cc1cccc(CN2CCN([C@H]3CCC(C)(C)C3)CC2)c1 1857668629 OQWKCYCONNKRMU-SFHVURJKSA-N 286.463 3.691 0 50 CHAA CO[C@H](C)CCn1ccnc1-c1ccc2ncccc2c1 1857688462 KUVWCULAGZGXPG-CYBMUJFWSA-N 281.359 3.523 0 50 CHAA COc1ccccc1O[C@H](C)C(=O)Nc1cc(C)cc(C)c1 11636415 LBDPSSTXDLNDHI-CQSZACIVSA-N 299.370 3.718 0 50 CHAA C=CC(=O)Nc1ccc(Oc2cccc(F)c2)c(F)c1 2069391522 DPHGJJYMZVMRTI-UHFFFAOYSA-N 275.254 3.882 0 50 CHAA Cc1cccc(C(=O)Nc2ccnc3ccc(F)cc23)c1 28539247 UBFKBZURAQCPAJ-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA C[C@@H](N=c1[nH]c2cc(Cl)ccc2n1C)c1ccccc1 2325874560 RPEATFSFJHMPIQ-LLVKDONJSA-N 285.778 3.822 0 50 CHAA CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 57127 POTVAILTNPOQJH-UHFFFAOYSA-N 280.371 3.809 0 50 CHAA Clc1ccc(OCc2nc(-c3ccccc3)no2)cc1 87921 BWQVYPUSWGEMLK-UHFFFAOYSA-N 286.718 3.969 0 50 CHAA COc1ccc(NC(=O)c2ccco2)c2ccccc12 123402 VVUDNUVLOFWMHQ-UHFFFAOYSA-N 267.284 3.694 0 50 CHAA CC(C)c1ccccc1OCC(=O)Nc1ccccc1F 133488 SHLLRBNCQDCHBE-UHFFFAOYSA-N 287.334 3.967 0 50 CHAA Cc1ccc(C(=O)Nc2cc(C)c(O)cc2C)cc1 268519 FHKCVSFGTRLJSM-UHFFFAOYSA-N 255.317 3.570 0 50 CHAA O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1 349812 IJPNRBZMRINMMR-UHFFFAOYSA-N 256.179 3.664 0 50 CHAA in-vivo O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)O 397443 LCZQWCSGKIRNIT-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA COc1ccc(O[C@H](C)c2nc(-c3ccccc3)no2)cc1 514484 DAIPTNBTEJEIJJ-GFCCVEGCSA-N 296.326 3.885 0 50 CHAA O=C(Nc1ccc2ccccc2c1)c1ccc2c(c1)OCO2 568357 HCMVZOSMUOEOKA-UHFFFAOYSA-N 291.306 3.821 0 50 CHAA CCc1ccc(OCCCOc2ccc(C=O)cc2)cc1 2866727 QZRVEUZVVANPKC-UHFFFAOYSA-N 284.355 3.909 0 50 CHAA CCc1ccc(OCCCOc2cccc(C=O)c2)cc1 2874798 HHFAGBDDSVQHKL-UHFFFAOYSA-N 284.355 3.909 0 50 CHAA COc1cccc(OCCCOc2ccccc2F)c1 2904345 RGRBGJGXWFKFAE-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA COc1ccc(OCCCOc2ccc(F)cc2)cc1 2904516 WTOUXPZIABIDDM-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA CC(=O)c1cccc(OCCCCN2CCC[C@H](C)C2)c1 4841427 JDBJDACDKSYXJK-HNNXBMFYSA-N 289.419 3.780 0 50 CHAA CCOC(=O)c1cccc(NC(=O)c2ccccc2C)c1C 10442010 XISUACWLYBIMLI-UHFFFAOYSA-N 297.354 3.732 0 50 CHAA CCc1cnc(CNC(=O)Nc2ccc(C(C)C)cc2)o1 225389389 FVSYWXONRYOVKB-UHFFFAOYSA-N 287.363 3.682 0 50 CHAA CC1(C)CCCN(CCCC(=O)OC(C)(C)C)CC1 225519335 HKBPGCBQAJCVBK-UHFFFAOYSA-N 269.429 3.620 0 50 CHAA CCC(CC)n1ncc(C)c1NC(=O)c1cncc(C)c1 55369475 DDULBOLAIYXYEK-UHFFFAOYSA-N 286.379 3.508 0 50 CHAA CC(C)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1 100497139 RBHOXSNQVCLOCL-UHFFFAOYSA-N 258.239 3.514 0 50 CHAA CSc1ccc(CN(C)C[C@@H](O)c2ccccc2)cc1 23280361 RBIIRMRDFYETDX-QGZVFWFLSA-N 287.428 3.574 0 50 CHAA CCN1C(=O)c2ccccc2N[C@@H]1C1=CC[C@H]2C[C@H]1C2(C)C 249691537 LONBKADNOGSFCD-MJEQTWJJSA-N 296.414 3.893 0 50 CHAA Cc1nc2c(C(=O)N[C@H]3CCCc4occc43)cccc2o1 280641631 ZMLZPELDGJEKTD-ZDUSSCGKSA-N 296.326 3.537 0 50 CHAA CC(C)CC(=O)Nc1ccc2c3c(cccc13)CC2 455727 DNAIQSLCBFLKRQ-UHFFFAOYSA-N 253.345 3.923 0 50 CHAA biogenic COc1ccc(C(=O)n2cc(C(C)=O)c3ccccc32)cc1 4089562 APRIISRIZGSNGH-UHFFFAOYSA-N 293.322 3.541 0 50 CHAA O=C(c1cc2sccc2[nH]1)N1CC(Cc2ccccc2)C1 365370826 XTNDKSKFPJQCIS-UHFFFAOYSA-N 296.395 3.544 0 50 CHAA CCN(C/C=C/c1ccc(F)cc1)C[C@H]1CCCCO1 214973575 RERULZSSIZXLMV-FUTAKVPZSA-N 277.383 3.730 0 50 CHAA Cc1c(CN2CCC(F)(F)CC2)oc2ccccc12 216491978 DJWANJAMIDLDGG-UHFFFAOYSA-N 265.303 3.972 0 50 CHAA CCOC(=O)C(F)(F)c1ccc(C(C)(C)C)cc1 31829524 WZGDUQNRJSHKRC-UHFFFAOYSA-N 256.292 3.639 0 50 CHAA Cc1ccc(CCC(=O)[C@H]2Cc3ccc(C)cc3C2=O)cc1 257173696 VGHPUJPQLJPBEL-GOSISDBHSA-N 292.378 3.860 0 50 CHAA Cc1cccc([C@@H](NC(=O)CCc2ccccc2)C2CC2)n1 584885829 LLFZWNVOVDSLAF-IBGZPJMESA-N 294.398 3.590 0 50 CHAA Clc1ccc2c(c1)N(Cc1cccnc1)CCN2C1CC1 170599864 WIBOJPQXWVYROH-UHFFFAOYSA-N 299.805 3.724 0 50 CHAA Cc1ccc(-c2nccn2C2CCOCC2)cc1Cl 1857708528 YETAMEXHYVTHPT-UHFFFAOYSA-N 276.767 3.863 0 50 CHAA CC[C@H](C)NC(=O)c1ccc(-c2ccc(F)c(C)c2O)o1 1772708843 CQFWBVJSEBHYQQ-VIFPVBQESA-N 291.322 3.628 0 50 CHAA Brc1ccc2oc(-c3cccnc3)nc2c1 19087835 XXVXIUHYSJGBIB-UHFFFAOYSA-N 275.105 3.652 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(C(=O)O)cc1 1875244233 FSBVFTFZYCTLDZ-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA C[C@H](c1cccnc1)n1ccnc1-c1ccc(O)cc1Cl 1875249971 NZMCXGUZXNOEAK-LLVKDONJSA-N 299.761 3.913 0 50 CHAA Cc1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C 85160 JVLAOJFMJWITIO-UHFFFAOYSA-N 299.355 3.750 0 50 CHAA CC(C)OC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1 2528967 YAKLXVIMPZGSIR-UHFFFAOYSA-N 284.311 3.617 0 50 CHAA in-vitro CC(=O)Nc1ccc2c(=O)cc(-c3ccccc3F)oc2c1 9660279 IYDMRXZAORZZDV-UHFFFAOYSA-N 297.285 3.558 0 50 CHAA CCc1ccc2nc(C)cc(Br)c2c1 32099860 ALBMSDIUFYWOPN-UHFFFAOYSA-N 250.139 3.868 0 50 CHAA in-vitro Cc1cc(-c2cccnc2)ccc1OC[C@H]1C[N@@]1C1CCC1 1875378401 BYDNQUCXNPNCFW-NQIIRXRSSA-N 294.398 3.673 0 50 CHAA Cn1cncc1-c1cccc(OC2CCCCC2)c1 1875339633 RCNWLTAEZFTCIJ-UHFFFAOYSA-N 256.349 3.799 0 50 CHAA CCc1ccc(OCC(=O)Nc2cc(C)c(C)cc2O)cc1 172937 TUBJENDJLQDXPV-UHFFFAOYSA-N 299.370 3.589 0 50 CHAA O=C(Nc1ccccc1F)c1ccc(Br)cc1 299733 BTBSSDCOFAYXER-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCOc1ccccc1OC(=O)Nc1ccc(OC)cc1 401551 YSTSAHOKDLZECB-UHFFFAOYSA-N 287.315 3.705 0 50 CHAA O=C(NCc1ccccc1)c1cccc(Cl)c1Cl 452308 NOBRGQYHMUFXPC-UHFFFAOYSA-N 280.154 3.923 0 50 CHAA O=C(Nc1ccccc1Cl)c1ccc2nccnc2c1 784668 BTPJELZANNPGOY-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA Cc1ccc(C(=O)N2CCC(C)CC2)cc1Cl 858922 HZYOJNYSUREUNH-UHFFFAOYSA-N 251.757 3.521 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Cc2cccs2)cc1C 1056345 DNUIWUTXGKSBEY-ZDUSSCGKSA-N 273.401 3.785 0 50 CHAA Cc1nc2ccccn2c1C(=O)CSc1ccccc1 1383984 FARUBGQZBUXMEL-UHFFFAOYSA-N 282.368 3.618 0 50 CHAA CCc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 2143232 PDAKUDZZLHMIRR-UHFFFAOYSA-N 266.555 3.558 0 50 CHAA O=C(Cc1ccccc1)c1cccc(Br)c1 2392935 YTGJKIFAZROQBQ-UHFFFAOYSA-N 275.145 3.875 0 50 CHAA CC(C)Oc1ccc(C(=O)N(C)Cc2ccccc2)cc1 6743091 QCGOERGTVLDECO-UHFFFAOYSA-N 283.371 3.746 0 50 CHAA CCCOc1ccccc1C(=O)Nc1ccccc1F 14036520 YJXUUYXPNGLELU-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA Cc1cc(N2CCSCC2)nc2cc(Cl)ccc12 23634145 UZBLQOMHNDTEST-UHFFFAOYSA-N 278.808 3.750 0 50 CHAA CCc1ccccc1-c1cc(-c2nc(C)no2)ccn1 67954246 UAZURRFADJDBBU-UHFFFAOYSA-N 265.316 3.669 0 50 CHAA CCc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 72115812 OOVLNKAPVOROEK-AWEZNQCLSA-N 297.402 3.675 0 50 CHAA O=C(c1ccoc1)N1CCCC[C@H]1c1cccc(F)c1 77439531 AFDAUYJOQRCCLA-HNNXBMFYSA-N 273.307 3.786 0 50 CHAA CN(C)C(=O)c1ccccc1CCCOCc1ccccc1 91951334 NMWGNRWUMBLLAU-UHFFFAOYSA-N 297.398 3.538 0 50 CHAA CN(C)C(=O)c1ccccc1-c1ccc2[nH]ccc2c1 96133578 UAXYORGENAYDIJ-UHFFFAOYSA-N 264.328 3.537 0 50 CHAA Cc1ccc(C)c2c(C)c(-c3nc([C@H]4CCOC4)no3)[nH]c12 96160890 SOIAQMNVXMJVBW-LBPRGKRZSA-N 297.358 3.647 0 50 CHAA C[C@@H](c1cccnc1)N(C)Cc1cnc(CC2CCCC2)[nH]1 97698795 UTSXKAVWQCPJGG-AWEZNQCLSA-N 298.434 3.730 0 50 CHAA COC(=O)c1ccc(-c2ccc(C)c(F)c2)c(F)c1 97757324 AHFIJSFFYDZCBO-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA CC(=O)c1ccc(NCc2cc(-c3ccccc3)on2)nc1 170604185 HYLMMQNTWFJQPU-UHFFFAOYSA-N 293.326 3.551 0 50 CHAA C[C@@H]1CCCC[C@H]1CNc1ccc(C(=O)N(C)C)cc1 170619360 KWMICYCAUFDXQZ-HIFRSBDPSA-N 274.408 3.627 0 50 CHAA C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NC1CCCCCC1 170628932 GIQUYTLZSGUQLU-IJEWVQPXSA-N 281.440 3.809 0 50 CHAA Fc1ccc(-c2nc3ccccn3c2Br)cc1 220130082 LOVBYFAXGPAXBM-UHFFFAOYSA-N 291.123 3.903 0 50 CHAA Oc1nc([C@@H]2CCC(F)(F)C2)nc2sc3c(c12)CCC3 241869069 SUEVBKYZVVXLLQ-SSDOTTSWSA-N 296.342 3.788 0 50 CHAA Fc1ccc2oc(N3CCC[C@H]4CCC[C@H]43)nc2c1 246230247 SAKGENMTEVQTBG-ZWNOBZJWSA-N 260.312 3.736 0 50 CHAA Cc1[nH]cnc1CN(Cc1c(F)cccc1Cl)C1CC1 252505479 VRUOMHKABUTNTE-UHFFFAOYSA-N 293.773 3.675 0 50 CHAA Cc1cc(CN2CCC[C@H]2[C@@H]2CCCO2)c2ccccc2n1 284825718 QBYDOBIAFNJPSB-OALUTQOASA-N 296.414 3.687 0 50 CHAA CC[C@@H]1CCC[C@@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 571752226 HSDBZLITVCDSGH-MNOVXSKESA-N 282.347 3.858 0 50 CHAA COc1ccc(NC(=O)[C@]23CC[C@H]4C[C@@H](CC2)[C@H]3C4)cc1 824678984 NCCZDYMSSNCHPR-TVFIUFHYSA-N 285.387 3.850 0 50 CHAA Fc1ccccc1-c1ccc(-c2nccn2[C@@H]2CCOC2)o1 1857668350 LSDGVDMSVDNIGS-GFCCVEGCSA-N 298.317 3.911 0 50 CHAA c1cc2c(c(-c3cncc4nccnc34)c1)CCCC2 1875339202 DEWOSFRVIVHOPR-UHFFFAOYSA-N 261.328 3.571 0 50 CHAA Cc1[nH]nc2c1N(CC[C@@H]1CCc3ccccc31)CCC2 2325823896 HUUQVFUUJFVEHJ-HNNXBMFYSA-N 281.403 3.591 0 50 CHAA Cc1cc(-c2ccc(CCCC(=O)O)cc2)c2nccn2c1 2325869387 LLPPNKNYNVUHMK-UHFFFAOYSA-N 294.354 3.717 0 50 CHAA Cc1sc2ncn(CCCc3ccccc3)c(=O)c2c1C 132395 JLYOJBDQWCLLDD-UHFFFAOYSA-N 298.411 3.708 0 50 CHAA Cc1ccc(NC(=O)COc2c(C)ccc(C)c2C)cc1 144482 YHWZARMWSIYOKF-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1ccc(F)c(NC(=O)NC2CCCCC2)c1 182215 RQXXUWVWTHNKSE-UHFFFAOYSA-N 250.317 3.588 0 50 CHAA Cc1ccccc1[C@H]1C[C@@H](c2cccs2)Nc2ncnn21 223006 ZTSAUJLQGOIQAM-UONOGXRCSA-N 296.399 3.794 0 50 CHAA c1ccc2cc(CNCc3ccc4c(c3)OCO4)ccc2c1 275586 TZZVGIJLPKBTPD-UHFFFAOYSA-N 291.350 3.858 0 50 CHAA Cc1cccnc1NC(=O)c1ccc(Cl)c(Cl)c1 395854 XROFWDZSKQZZRN-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA Cc1ccc(-n2nc(-c3cccc(C)c3)cc2N)cc1 2532554 VXLAWRPVIGYKPX-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA CCc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1 6699438 IZZGOAIGVNIIOV-UHFFFAOYSA-N 297.358 3.851 0 50 CHAA CCN(CC)CCN(CC)Cc1ccc(Cl)cc1 22027581 ZTQRGIODKAYFHX-UHFFFAOYSA-N 268.832 3.504 0 50 CHAA Fc1ccc(-c2ccn(CCC3CCCC3)n2)nc1 419065068 YUAZTQRJUCNRKW-UHFFFAOYSA-N 259.328 3.665 0 50 CHAA c1ccc(N2CCC(N[C@@H](C3CCC3)C3CC3)CC2)cc1 324897797 HINYCZIEHOVTEM-IBGZPJMESA-N 284.447 3.824 0 50 CHAA COc1ccccc1CCC(=O)N[C@@H](C)C1=CCCCC1 824816129 IKTCNSPKXRSOMM-AWEZNQCLSA-N 287.403 3.633 0 50 CHAA Fc1ccc(Br)c2[nH]c3c(c12)CSCC3 675077015 WDSIYPFPRWHYJX-UHFFFAOYSA-N 286.169 3.859 0 50 CHAA CCCCNC(=O)Nc1cc(Cl)ccc1Cl 4774934 COUSXGMGRSSMBP-UHFFFAOYSA-N 261.152 3.915 0 50 CHAA CC[C@@H](c1ccc(OC)c(Cl)c1)c1cnn(C)c1 1772814767 AOJLEQBDXDGNFA-LBPRGKRZSA-N 264.756 3.624 0 50 CHAA CC(C)(C)c1cc(NC(=O)c2ccccc2Cl)no1 12381630 NPBQRLZTLGKWQT-UHFFFAOYSA-N 278.739 3.878 0 50 CHAA CCc1noc(C)c1C(=O)N[C@H](C)c1cc(C)ccc1C 13328709 KGCGDODDKIUHMX-GFCCVEGCSA-N 286.375 3.653 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2cccc(Cl)c2)C1 16226124 WCNKERLJJIZBDU-PHIMTYICSA-N 266.772 3.850 0 50 CHAA C=CC(=O)N(C)[C@H](C)c1ccc(C(F)(F)F)cc1F 1875375632 GWKJJKKVGHMQIQ-MRVPVSSYSA-N 275.245 3.550 0 50 CHAA COc1c(C)cc(-c2ccc(C(C)=O)cn2)cc1C 65506043 ZPJFGBSCVIKMTB-UHFFFAOYSA-N 255.317 3.577 0 50 CHAA Cc1ccncc1[C@@H](C)Nc1cnc2ccccc2n1 678408909 USXRJKWFCIPANP-GFCCVEGCSA-N 264.332 3.506 0 50 CHAA Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(O)c1 194767 DUXFMSOLDITMGJ-UHFFFAOYSA-N 273.332 3.843 0 50 CHAA CC1(C)CN(C(=O)C[C@]23CCC[C@@H]2C3)Cc2ccccc2O1 2325791545 NDTXFCBCFQLFJX-DNVCBOLYSA-N 299.414 3.767 0 50 CHAA Cc1ccc(SCC(=O)NC(C(C)C)C(C)C)cc1 37731 ADPIYZSLVOCYQN-UHFFFAOYSA-N 279.449 3.884 0 50 CHAA COC(=O)c1cc2oc(-c3ccc(Cl)cc3)cc2[nH]1 409421 MCGNIWPQWGGHRS-UHFFFAOYSA-N 275.691 3.868 0 50 CHAA CCC[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 449719 ARDYECYBETXQFD-QMMMGPOBSA-N 260.164 3.912 0 50 CHAA in-vitro c1ccc(CCc2nc(-c3ccccc3)no2)cc1 467225 HSYBBVYQVLUDBT-UHFFFAOYSA-N 250.301 3.522 0 50 CHAA CCCNC(=O)Oc1cc(C)c(Br)cc1C 2167717 FOZNHVSNOFILRQ-UHFFFAOYSA-N 286.169 3.564 0 50 CHAA CC(C)(C)NCCCCOc1ccccc1Cl 2898274 YDXLLGOFDZIIKT-UHFFFAOYSA-N 255.789 3.887 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccccc1OC 4826975 GEHHGJQTYDVXAD-UHFFFAOYSA-N 270.332 3.902 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)CN(C)C1CCCCC1 7786529 CVCBPQBHUKNIIT-UHFFFAOYSA-N 294.826 3.851 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101514798 HLLMKAGHNZRMKS-YXWQFLTLSA-N 289.444 3.780 0 50 CHAA c1cc(-c2cc[nH]n2)cc(-c2cnc3ccccc3n2)c1 23159337 AIXFNGUIYKJQRK-UHFFFAOYSA-N 272.311 3.687 0 50 CHAA CSc1ccc(-c2nc(Cn3cc(C)cn3)c(C)o2)cc1 67909369 AMPCUNGBGRMKQS-UHFFFAOYSA-N 299.399 3.925 0 50 CHAA CC[C@@H](CO)N(CCc1ccccc1)Cc1cccs1 55357867 OVHPHCDHIFHRMC-INIZCTEOSA-N 289.444 3.564 0 50 CHAA Fc1cc(Br)c(Br)c(F)c1F 2545243 NTYZYDKXGZFYGE-UHFFFAOYSA-N 289.876 3.629 0 50 CHAA C[C@H](c1ccccc1)n1cnnc1CCc1ccccc1 67856081 BSEJUZQPUCIECY-OAHLLOKOSA-N 277.371 3.673 0 50 CHAA CC(C)c1nccc(CN(C)[C@H](C)c2cccs2)n1 71639255 ODQSRQQWAOJAPM-GFCCVEGCSA-N 275.421 3.855 0 50 CHAA CCn1nc(C)c(CN2CCCC[C@H]2c2ccccn2)c1C 72125267 QNPDWVMUFFNFQX-SFHVURJKSA-N 298.434 3.642 0 50 CHAA Cc1nn(C2CCCCC2)c2[nH]c(-c3ccco3)nc12 48501673 HGSTUQDQORTKAI-UHFFFAOYSA-N 270.336 3.833 0 50 CHAA C[C@H](NCc1ccc(C(=O)O)cc1)[C@@H](C)c1ccccc1 263571795 JXMONZFFAVBJFX-KGLIPLIRSA-N 283.371 3.667 0 50 CHAA CC(C)[C@@H]1N(C(=O)Nc2ccnn2C(C)(C)C)CC1(C)C 296938248 QNEDVSNSGVBZMO-ZDUSSCGKSA-N 292.427 3.536 0 50 CHAA Nc1c(Br)ccc(OC(F)(F)F)c1Cl 263622848 BJQLMQNQZXWAFT-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CC(C)[C@H]1CN(Cc2ccncc2)C[C@@H](c2ccccc2)O1 1529126786 PVQOROQDVBTQNI-MOPGFXCFSA-N 296.414 3.680 0 50 CHAA O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 445182 JYTTUZGNGPOHCQ-CMDGGOBGSA-N 296.351 3.699 0 50 CHAA O=C(C1CC1)N1CCC[C@@H](CCc2c(F)cccc2F)C1 12075845 FWOXWVMSHZJGTQ-LBPRGKRZSA-N 293.357 3.546 0 50 CHAA CC1(C)Cc2ccccc2-c2nnc(-c3cccs3)n21 71540 SGHVNADXQPDNSL-UHFFFAOYSA-N 281.384 3.965 0 50 CHAA biogenic O=C1C[C@@H](c2ccco2)c2ccc3ccccc3c2N1 52763 FDYILVGULSDTRL-CQSZACIVSA-N 263.296 3.907 0 50 CHAA CC1(C)CCc2ccccc2[C@H](NC[C@@H]2[C@@H]3CCOC[C@@H]32)C1 2325875524 UZRXHISSSFHPHB-ZSYWTGECSA-N 299.458 3.962 0 50 CHAA CCC(=O)c1ccc(OC(=O)Nc2ccc(OC)cc2)cc1 400443 YREAXYWAGJFMHN-UHFFFAOYSA-N 299.326 3.899 0 50 CHAA O=C(Nc1ccc(Cl)cc1F)c1cccc(F)c1 476487 VPHMQWIWYRCTTR-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CCCNC(=O)CCCOc1ccc(Cl)cc1Cl 1794261 WIDIYOTVXYFVPH-UHFFFAOYSA-N 290.190 3.679 0 50 CHAA Cc1ccc(F)cc1NC(=O)c1ccc(Br)o1 3566372 WRWPEWMMGIROMS-UHFFFAOYSA-N 298.111 3.742 0 50 CHAA CC[C@@H](C)NCCCOc1ccccc1Br 2823207 PHFQKJYHBLEBKI-LLVKDONJSA-N 286.213 3.606 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)N2CCCc3ccccc32)cc1 2887373 AREJFPFDSNICFM-OAHLLOKOSA-N 295.382 3.742 0 50 CHAA Cc1cccc(C)c1OS(=O)(=O)c1ccc(Cl)cc1 2998135 PDHXRMTZKRAIEE-UHFFFAOYSA-N 296.775 3.725 0 50 CHAA CCc1c(C)nc2c(C)c(-c3ccc(C)cc3)nn2c1O 100697212 IOMYXQFGYHDHDF-UHFFFAOYSA-N 281.359 3.590 0 50 CHAA OC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1 1249069 AKPLHCDWDRPJGD-UHFFFAOYSA-N 270.719 3.779 0 50 CHAA biogenic,world FC(F)[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2ccnn21 2784751 OEFKRFDOUVYBDN-GHMZBOCLSA-N 283.709 3.900 0 50 CHAA c1cc(-c2ccc(Cn3ccnc3)cn2)c2ccncc2c1 216098676 PVLXMNHMRNWGDX-UHFFFAOYSA-N 286.338 3.542 0 50 CHAA CCOC1CC(CN(CC)c2ccc3[nH]ccc3c2)C1 285339654 PEDHTKLRAOMRTH-UHFFFAOYSA-N 272.392 3.809 0 50 CHAA COc1ccc([C@H](O)CCNc2ccccc2C)cc1 49865692 CCWOAQHJXRFKMB-QGZVFWFLSA-N 271.360 3.539 0 50 CHAA CCCSCCC(=O)N(C)Cc1ccc(Cl)cc1 44122864 XBEDEFHQKWEOFG-UHFFFAOYSA-N 285.840 3.832 0 50 CHAA CCO[C@H](C)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1 426399334 CQXHGCYCYWYNOE-MRVPVSSYSA-N 285.269 3.588 0 50 CHAA CC[C@@H](C)CCNC(=O)N(C)Cc1ccc2ccccc2n1 426510421 SGBXRRGRIVFUMQ-CQSZACIVSA-N 299.418 3.812 0 50 CHAA Cc1cc(C)c(NC(=O)N(C)Cc2ccc(C)o2)c(C)n1 95508849 FNLDHLRLBYOCDY-UHFFFAOYSA-N 287.363 3.572 0 50 CHAA CCCOC[C@@H]1CCN(Cc2ccc(OC(F)F)cc2)C1 670473275 SRPGJFMCPHPEIW-CQSZACIVSA-N 299.361 3.537 0 50 CHAA C[C@]12CC=C3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O 71772613 SONVSJYKHAWLHA-NUJGCVRESA-N 268.356 3.727 0 50 CHAA Fc1ccc(-c2n[nH]cc2-c2nc3ccccc3[nH]2)c(F)c1 72411027 OKEZHPJOAFLYRE-UHFFFAOYSA-N 296.280 3.898 0 50 CHAA CCN(CC)C(=O)c1ccc(NCc2cccs2)cc1 170598231 OWZSPNSEKNZCIC-UHFFFAOYSA-N 288.416 3.842 0 50 CHAA COc1ccc(CNc2ncnc3ccc(C)cc23)c(C)c1 170669875 CTAAPRXIZKMKGE-UHFFFAOYSA-N 293.370 3.867 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ncnc(CC)c2F)cc1 1506408008 LVUWROJHAATQKI-NSHDSACASA-N 274.339 3.943 0 50 CHAA CNCCCC(=O)Nc1ccc(SC(C)(C)C)cc1C 237225746 XALJZSWBNSNLFY-UHFFFAOYSA-N 294.464 3.824 0 50 CHAA Cc1ccc(Oc2ncccc2CNC2CCCCC2)cn1 12304212 WEXIBNCRRMVNOI-UHFFFAOYSA-N 297.402 4.000 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1 16552490 KBZRAXWEBITPRN-LSDHHAIUSA-N 283.371 3.640 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C[C@@H](O)C[C@H]12 17148478 SLNMIOMHGWEGBR-LDFOPSEGSA-N 286.415 3.912 0 50 CHAA Cc1onc(-c2cc(Cl)ccc2Cl)c1C(=O)O 204472261 OYXASESHDYTQHJ-UHFFFAOYSA-N 272.087 3.655 0 50 CHAA O[C@H](c1nc(-c2cnsc2)no1)C1CCCCCCC1 904133903 YLGMCZIOALFMBE-LBPRGKRZSA-N 293.392 3.587 0 50 CHAA CC(C)(C)n1cc(CNc2ccc(-c3cn[nH]c3)cc2)cn1 1875284373 XLQJTQJEHXVZCX-UHFFFAOYSA-N 295.390 3.640 0 50 CHAA O=C1CCCN1c1ccc([C@@]23CCCC[C@H]2C3)cc1 1875304551 NKQFQBRKNRWZFZ-YOEHRIQHSA-N 255.361 3.645 0 50 CHAA CCN(CC)CCN(C)Cc1ccc(Cl)c(Cl)c1 19636864 PYWIUZJTLYUWQB-UHFFFAOYSA-N 289.250 3.767 0 50 CHAA Cc1nocc1Cc1noc(-c2ccc(C(C)C)cc2)n1 896751698 NINKSRMIRPOYMQ-UHFFFAOYSA-N 283.331 3.747 0 50 CHAA CC(C)n1cncc1CN[C@H]1CCc2sc(Cl)cc21 424168672 GIDIOGIOLXAGCJ-LBPRGKRZSA-N 295.839 3.956 0 50 CHAA Cc1cnccc1CN(C)Cc1c(Cl)cncc1Cl 952985343 BAIFJGGBSWGUES-UHFFFAOYSA-N 296.201 3.724 0 50 CHAA C(=C/c1ccco1)\CNc1ccccc1Cn1ccnc1 2325710633 UXSSNAWKSVEJBB-ZZXKWVIFSA-N 279.343 3.650 0 50 CHAA CCCc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 123878 QNRJFONKUAEAIA-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA CC[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1 621069 VIZQRBBDKZBTNE-HNNXBMFYSA-N 283.327 3.517 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1F 1059788 ROFWDWBZKHHBRP-AWEZNQCLSA-N 271.335 3.577 0 50 CHAA O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O 1689027 MICXLNBRHZDDBX-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA Cc1cc(C)c(OCCCN2CCCCC2)c(C)c1 2899173 JGKKGHIZWYJVII-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA COc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1OC 3565501 FDGFGZQMSFWLLR-UHFFFAOYSA-N 299.370 3.502 0 50 CHAA C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccncc1 6715698 OWMRQAZBHSLNLE-ZDUSSCGKSA-N 282.387 3.870 0 50 CHAA CC(C)(C)c1ccc(CCC(=O)N2CCCC2)cc1 10372283 QMCNRIACUUNYTG-UHFFFAOYSA-N 259.393 3.539 0 50 CHAA CCC[C@H](NC(=O)CC[C@H]1CCCCO1)c1ccccc1 171826854 SFVZRHPQVCEKTB-SJORKVTESA-N 289.419 3.993 0 50 CHAA FCCCN1CCC[C@H](CCc2ccccc2F)C1 72161924 RTTNUKRXSXZUOP-CQSZACIVSA-N 267.363 3.830 0 50 CHAA Cc1cc(C)n(C(=O)CC23CC4CC(CC(C4)C2)C3)n1 4652467 MHFZFJLYGDJBKY-UHFFFAOYSA-N 272.392 3.747 0 50 CHAA O=C1c2ccccc2COc2cc(C(F)(F)F)ccc21 76914552 LJXVSEITOIGFPP-UHFFFAOYSA-N 278.229 3.829 0 50 CHAA CC(=O)N[C@@H](c1ccc(C)cc1)c1ccccc1Cl 125601720 LXJSPNUQEHRQKN-INIZCTEOSA-N 273.763 3.874 0 50 CHAA FC(F)Cn1cc(N[C@H]2CCC[C@H](C(F)(F)F)C2)cn1 128702886 XCWUOYUYOAAWPO-IUCAKERBSA-N 297.271 3.681 0 50 CHAA C[C@H]1c2cc(F)ccc2CCN1Cc1cc(C2CC2)on1 244817199 SVXVIVKFBGANCH-NSHDSACASA-N 286.350 3.810 0 50 CHAA Brc1ccnc(NC2CCCCC2)c1 65337578 HHMGKFCQUAJFSL-UHFFFAOYSA-N 255.159 3.589 0 50 CHAA in-vitro COc1cccc(-c2cccc(C(=O)O)c2)c1Cl 65336962 DRYXFJQEEDVSFI-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro CCSc1cccc(CNCCCCCCC(=O)O)c1 170612908 MTFYRRHKEXDXMT-UHFFFAOYSA-N 295.448 3.923 0 50 CHAA COc1ccc(-c2ccc(C(=O)C3CC3)s2)c(CO)c1 665209174 QTDYUFKGJHVMMO-UHFFFAOYSA-N 288.368 3.509 0 50 CHAA COc1ccc(OCCCN[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 5013504 CJZJFYUPSOMPHQ-IIDMSEBBSA-N 291.435 3.878 0 50 CHAA C[C@H]1CN(CCSc2ccc(Cl)cc2)C[C@@H](C)O1 16247795 YGSDISOYYPDMDD-TXEJJXNPSA-N 285.840 3.541 0 50 CHAA COc1ccc2cc(-c3nccn3[C@H]3CCOC3)ccc2c1 1857666307 KTFCHXQDRJUQNL-INIZCTEOSA-N 294.354 3.673 0 50 CHAA Cc1cc(-c2cccnc2N(C)C)c2cc(F)ccc2n1 1875247398 LIBGMDRBHHXJQW-UHFFFAOYSA-N 281.334 3.810 0 50 CHAA C=CC(=O)N[C@H]1CCc2ccc(-c3ccccc3)cc21 1262556192 CCBUJCDLGUNOJC-KRWDZBQOSA-N 263.340 3.643 0 50 CHAA Cc1cc([C@@H]2CCCN2Cc2csc(C)c2)on1 336215598 IZVPJYVEWWRZLL-ZDUSSCGKSA-N 262.378 3.690 0 50 CHAA Cc1cccc2[nH]c(=NCC3(c4ccncc4)CC3)sc12 2325741917 KJNZLRKVCLNZNY-UHFFFAOYSA-N 295.411 3.565 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)O)o1 269382 DUCSZMIJGJYKKG-UHFFFAOYSA-N 287.315 3.528 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)C(Cl)(Cl)Cl 458517 QATBMMMRSWAITJ-UHFFFAOYSA-N 286.973 3.957 0 50 CHAA CC(=O)c1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1 843507 JTEQORFZJNWSBC-UHFFFAOYSA-N 297.354 3.702 0 50 CHAA CC(C)(C)NCCCOc1ccc(Br)cc1 2466155 LUEUBOONEJQHPB-UHFFFAOYSA-N 286.213 3.606 0 50 CHAA Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)c(Cl)c1 4024565 FKEBRCPVZPTAMC-UHFFFAOYSA-N 296.201 3.851 0 50 CHAA C[C@@H](NC(=O)c1cc(-c2cccs2)on1)c1ccccc1 3908463 PRSCTAXLCSTWAE-LLVKDONJSA-N 298.367 3.894 0 50 CHAA COc1cccc(-c2noc([C@@H](C)Oc3ccccc3)n2)c1 4782909 WHNOEBITPIKOGD-GFCCVEGCSA-N 296.326 3.885 0 50 CHAA COc1cccc(CNC(C)C)c1OCc1ccccc1 10435750 ZRZOGSDWIOVJAZ-UHFFFAOYSA-N 285.387 3.772 0 50 CHAA CCC[C@H](NC(=O)CC[C@H]1CC[C@@H](C)O1)c1ccccc1 246784031 SUYFUXMTPQJNAR-OIISXLGYSA-N 289.419 3.992 0 50 CHAA Cc1cc(C)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)n1 440716 QQZJKAXTSFEMES-UHFFFAOYSA-N 293.374 3.706 0 50 CHAA CC[C@]1(C)CCCN(C(=O)c2cc(C(C)C)on2)CC1 253393750 LGDOEDRNTBPRGR-MRXNPFEDSA-N 278.396 3.840 0 50 CHAA Fc1ccc(Cn2ccnc2-c2ccccn2)c(Cl)c1 72469040 NOMLFGZKUFBASI-UHFFFAOYSA-N 287.725 3.786 0 50 CHAA CO[C@H]1CCCN(Cc2ccc(-c3ccc(C)cc3)o2)C1 509125891 SKIWLYLHXITVHW-INIZCTEOSA-N 285.387 3.866 0 50 CHAA COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]12 137592411 KAECVEVIXKMEOP-VMXHOPILSA-N 284.399 3.688 0 50 CHAA Cc1noc(C)c1-c1csc(N2CCC[C@H](C)C2)n1 170599414 AXYMKWKYEYQHQZ-VIFPVBQESA-N 277.393 3.651 0 50 CHAA FC(F)(F)c1ccccc1-c1noc([C@H]2CCCO2)n1 273675836 GYPZRIXZEAQWDA-SNVBAGLBSA-N 284.237 3.607 0 50 CHAA Cc1cnc2c(C)cccc2c1N1CC[C@]2(CCCOC2)C1 585082612 QLDWXFKBLGQVFG-LJQANCHMSA-N 296.414 3.859 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)Nc1ccccc1 406690 BYOXWYSJODSEBH-AWEZNQCLSA-N 268.360 3.829 0 50 CHAA CCCc1cnc(C)nc1-c1ccc(OC)c(F)c1 1506400942 DAXRRLZJCQVCSF-UHFFFAOYSA-N 260.312 3.552 0 50 CHAA CCCC[C@@H](c1cccnc1)N(C)Cc1nccn1C1CC1 1506410771 XCJMWUIJXKJMHJ-KRWDZBQOSA-N 298.434 3.976 0 50 CHAA C[n+]1c(/C=C/c2ccc(F)cc2)ccc2ccccc21 5211952 JIQUVNFLHUAJFM-XYOKQWHBSA-N 264.323 3.974 0 50 CHAA CCc1ccc(NC(=O)c2sc(C)nc2C)cc1 5183456 HTOUDIYADQCBHP-UHFFFAOYSA-N 260.362 3.575 0 50 CHAA Cc1cccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1 14738031 UKRLNVKXWXGNMJ-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA CCCOc1ccc(NC(=O)CCC)c2cccnc12 15841041 QVPFBIQTOXLAJC-UHFFFAOYSA-N 272.348 3.762 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 12496215 MUMGGOZAMZWBJJ-WXJALIKYSA-N 288.431 3.879 0 50 CHAA biogenic c1ccc(Cn2cncc2CN2C[C@H]3CCC[C@@H](C3)C2)cc1 352718422 ZDXYKQQHZNXTJK-ROUUACIJSA-N 295.430 3.553 0 50 CHAA Fc1cccc2ncc(-c3cnn(CC4CC4)c3)cc12 1240516318 OGDNHZYIWVKXSI-UHFFFAOYSA-N 267.307 3.647 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1 36086 HOLGMGFRFOWLGQ-UHFFFAOYSA-N 272.691 3.734 0 50 CHAA COc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 311755 HXPNDUAAZMQWIE-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA Cc1ccc(OCCn2cc(C=O)c3ccccc32)cc1 331576 MOQFAKITSOFEFT-UHFFFAOYSA-N 279.339 3.841 0 50 CHAA COc1ccc(OCCCOc2ccc(C)cc2)cc1 2904926 YPYFOBFXKOIFSB-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA Cc1ccccc1CC(=O)Nc1cc(F)ccc1C 6741585 OOFNJSAUROYDJC-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CC[C@H](NC(=O)Cc1ccc(OC)cc1)c1ccccc1 6741748 UFUKIXICNBQSOW-KRWDZBQOSA-N 283.371 3.505 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1c(F)cccc1F 9448193 YAJPGKMSLMCGKH-SECBINFHSA-N 295.260 3.510 0 50 CHAA Clc1ccc(OCCNC2CCCC2)cc1Cl 2845279 RNUJOGYIOGOJOU-UHFFFAOYSA-N 274.191 3.904 0 50 CHAA Cc1ccc([C@H](c2noc(-c3cc(C)[nH]n3)n2)C(C)C)cc1 347284647 LFIUGNYHIJHGOZ-OAHLLOKOSA-N 296.374 3.864 0 50 CHAA CCc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)no2)cc1 64984563 RJZFITYOISZOEL-OAHLLOKOSA-N 299.374 3.914 0 50 CHAA CC(=O)c1cn(Cc2c(Cl)cccc2Cl)c(C)n1 3125421 IMTYJKUAUBVJRG-UHFFFAOYSA-N 283.158 3.749 0 50 CHAA Fc1cc(Br)c(Br)cc1S 36533078 CKHGGYKGZYRHJM-UHFFFAOYSA-N 285.963 3.639 0 50 CHAA O=C(Cc1ccc(Cl)cc1)NCC1CCCCC1 6883136 GBBJFZQZGNKNTK-UHFFFAOYSA-N 265.784 3.579 0 50 CHAA COC(=O)C[C@@H](C)c1nc(-c2ccc(C(C)C)cc2)no1 355505530 HHKPQLKFPJRXAG-LLVKDONJSA-N 288.347 3.527 0 50 CHAA CCOC(=O)N(Cc1ccccc1)OCc1ccccc1 33903666 ZNCMUGOJWKFPBU-UHFFFAOYSA-N 285.343 3.777 0 50 CHAA Cc1cc(C[S@](=O)CC[C@@H]2C[C@@H](C)C[C@@H](C)C2)on1 242263278 XXPKOAYKPJCIEH-LTWKPYLXSA-N 283.437 3.694 0 50 CHAA Fc1cccc(Cl)c1CN1CCC[C@@H]1c1ncc[nH]1 371432154 QJSZDQCQIFADJB-CYBMUJFWSA-N 279.746 3.539 0 50 CHAA Nc1c([S@@](=O)c2ccccc2)sc2ccccc12 48564237 ABCRMAXVRMOFJN-GOSISDBHSA-N 273.382 3.650 0 50 CHAA CC(C)(C)C[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221032034 FXZCTBCVFGPHRI-RYUDHWBXSA-N 299.411 3.523 0 50 CHAA CCC(CC)C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221031739 XWSNHYHGZYOUTP-OLZOCXBDSA-N 299.411 3.523 0 50 CHAA CC(C)(C)CCC(=O)N[C@@H](Cn1ccnc1)c1ccccc1 426550085 UGKQQDFIRCTRLP-INIZCTEOSA-N 299.418 3.567 0 50 CHAA CCOC(=O)c1cc2c(C)c(Br)ccc2o1 91691514 FSIUXWVJERJNOX-UHFFFAOYSA-N 283.121 3.680 0 50 CHAA Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCC2=O 253495424 DEOAKVZQINZUHF-UHFFFAOYSA-N 278.311 3.596 0 50 CHAA Oc1ccc2cc(CN3CCO[C@H]4CCCC[C@@H]43)ccc2c1 1565511054 MJKRYMWTFYUPPR-OALUTQOASA-N 297.398 3.689 0 50 CHAA C[C@@H](C(=O)N(C)Cc1ccc(F)cc1)c1ccccc1 163526363 USJONLDVNPCLPW-CYBMUJFWSA-N 271.335 3.588 0 50 CHAA Cc1nc2ccccc2n1CCN1CCC[C@H]1c1ccc[nH]1 170592512 IZIBNMDOTVZFQT-KRWDZBQOSA-N 294.402 3.510 0 50 CHAA C=Cc1ccc(C(=O)Oc2ccc(NC(=O)OC)cc2)cc1 191942989 KLOXOUFVLVEIPO-UHFFFAOYSA-N 297.310 3.727 0 50 CHAA Cc1cc(NC(=O)c2ccc[nH]2)ccc1Oc1ccncc1 192592795 TZVNICGTUZGAMB-UHFFFAOYSA-N 293.326 3.763 0 50 CHAA O=C(Nc1cccc2ncccc12)c1ccc(F)cc1 433456 ONNCSAQFZYAHEX-UHFFFAOYSA-N 266.275 3.626 0 50 CHAA c1ccc(Cc2nc([C@H]3C[C@@H]3c3ccccc3)n[nH]2)cc1 210180355 SVNCVGFCHMJPQV-CVEARBPZSA-N 275.355 3.667 0 50 CHAA O=C(O)c1ccccc1OCc1cccc(Cl)c1 7603984 ZZLXYZLVZBXJBY-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA in-vitro CCc1cccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1 5465277 ZBWBHMGQAZPPJU-GFCCVEGCSA-N 287.334 3.794 0 50 CHAA COc1ccc(NC(=O)c2csc(C)c2)c(C)c1 13327605 BOMQBFIJUWRKME-UHFFFAOYSA-N 261.346 3.626 0 50 CHAA Cc1ccc(NC(=S)NCc2cccs2)c(C)c1 13468674 XUZWOZKFEMGGGC-UHFFFAOYSA-N 276.430 3.852 0 50 CHAA FC(F)Oc1cc(Br)cc2cc[nH]c12 169725918 VHNRRSPUMMGSSH-UHFFFAOYSA-N 262.053 3.532 0 50 CHAA CCC[C@]1(CO)CCN(c2c(C)c(C)nc3ccccc23)C1 808163622 PDEQQTQLXNZNLF-IBGZPJMESA-N 298.430 3.841 0 50 CHAA Cc1nc2cc(-c3ccccc3C(=O)O)ccc2s1 1242877416 DGSNIGVXKPNFAF-UHFFFAOYSA-N 269.325 3.970 0 50 CHAA Cc1cscc1NC(=O)NCc1nc(C(C)(C)C)co1 930502219 HNFMYEIJXFJGJP-UHFFFAOYSA-N 293.392 3.664 0 50 CHAA C=CC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 848979087 AILUHDHLABOMKX-UHFFFAOYSA-N 285.387 3.763 0 50 CHAA COc1ccc(NC(=O)CC2CCC3(CC2)CC3)cc1 2325841527 YPTGYLCJEXARSR-UHFFFAOYSA-N 273.376 3.994 0 50 CHAA O=C(Nc1ccc(Cl)c2ncccc12)N1CCCCC1 929497258 BTHUPDPSEDUYDV-UHFFFAOYSA-N 289.766 3.906 0 50 CHAA c1ccc([C@@H]2Nc3ccccc3[C@H]3OCC[C@H]32)cc1 211878 LZVNOMSZAGXFQZ-BHYGNILZSA-N 251.329 3.931 0 50 CHAA biogenic CCN(CC)c1ccc(C(=O)n2cnc3ccccc32)cc1 279266 ORPXTNFWZCYREN-UHFFFAOYSA-N 293.370 3.571 0 50 CHAA CCCOc1cccc(-c2ccc(CN(C)C)cc2CO)c1 2356134558 RZVJKEYYGRHDBT-UHFFFAOYSA-N 299.414 3.696 0 50 CHAA CSc1ccccc1C(=O)Nc1ccc(C)cc1 3547953 YKYVIRBLPMVRAE-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA CC1(C)C(=N)N(c2ccccc2)C(=O)N1c1ccccc1 4206053 PTEMGSLFKJSCEJ-UHFFFAOYSA-N 279.343 3.889 0 50 CHAA CCc1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1 4817026 RBYGTNWSGUKNCN-CQSZACIVSA-N 283.371 3.505 0 50 CHAA CC(C)COc1ccc(NC(=O)c2ccco2)cc1 6698096 SKNXYOSUVXXDBH-UHFFFAOYSA-N 259.305 3.567 0 50 CHAA Cc1cccnc1NC(=O)Nc1ccc(F)c(Cl)c1 6714938 JCPSEAHBEXASKY-UHFFFAOYSA-N 279.702 3.827 0 50 CHAA COc1cccc(NC(=O)N[C@@H]2CCCc3ccccc32)c1 6729917 DJNPTRCFBVKWJQ-QGZVFWFLSA-N 296.370 3.894 0 50 CHAA CSc1ccc(-c2nccn2CCCn2ccnc2)cc1 67675560 FUVJSKRVIXTPQK-UHFFFAOYSA-N 298.415 3.559 0 50 CHAA COc1cccc(NC(=O)c2ccc(OC(F)F)cc2)c1 373482 DLSAXMYTQMEDAB-UHFFFAOYSA-N 293.269 3.549 0 50 CHAA O=C(Nc1nncs1)c1ccccc1Oc1ccccc1 457089 KGRCKUPNZPLPMX-UHFFFAOYSA-N 297.339 3.583 0 50 CHAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 2783607 OTZFRPSVWHWSLY-PSASIEDQSA-N 287.310 3.913 0 50 CHAA c1cc(NCc2ccn3ccnc3c2)c2sccc2n1 357424144 QQUBWLDJBHOLRH-UHFFFAOYSA-N 280.356 3.556 0 50 CHAA C[C@@H](OC1CCCCCC1)C(=O)OC1(C2CC2)CC1 121597978 SUZQYBVKJRPIGX-GFCCVEGCSA-N 266.381 3.600 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)C(C)(C)Br 71647469 PODHNEXJCPSSHS-UHFFFAOYSA-N 290.588 3.760 0 50 CHAA CC(C)CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221031856 QLTYCOLKLOGRSB-STQMWFEESA-N 299.411 3.523 0 50 CHAA O=C(c1ccnc(-c2ccccc2F)c1)N1CCCCC1 426550380 HHCCVGPIEAWTPR-UHFFFAOYSA-N 284.334 3.514 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C[C@@H](O)[C@H]2O 254793056 YSIYIHBXKQHUCK-KCASJNGSSA-N 292.463 3.751 0 50 CHAA CSc1ccc(OC(F)F)cc1Br 263624694 SRLKBPPRJGQNJX-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N[C@H](c1ccc(F)cc1)c1cccs1 222005829 FKASBOJEBLZWFT-RIEGTJTDSA-N 289.375 3.749 0 50 CHAA CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccc(Cl)o1 170619424 FOUMBLVMWVEZQM-LLVKDONJSA-N 294.763 3.692 0 50 CHAA CCCOc1ccc(C(=O)Nc2cccc(C)c2)cc1N 169865490 XUZRLGKWDQUPQU-UHFFFAOYSA-N 284.359 3.618 0 50 CHAA CCN(CC)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 5672118 HDGPHUNVRQRIAL-UHFFFAOYSA-N 297.354 3.758 0 50 CHAA CCc1ccc(-c2csc(N3N=C(C)[C@H](C)C3=O)n2)cc1 5046931 VASJPLKJADJPMP-JTQLQIEISA-N 299.399 3.731 0 50 CHAA CC(=O)Nc1ccc2[nH]c(C3CCCCC3)nc2c1 13114037 XEXQEMFMAYLGIT-UHFFFAOYSA-N 257.337 3.569 0 50 CHAA Cc1noc(C)c1CCC(=O)O[C@@H]1CCCC(C)(C)C1 836163356 AAFNJYOGIIEIKG-CYBMUJFWSA-N 279.380 3.736 0 50 CHAA CC(C)c1ccc(NC(=O)N[C@H](C)CC2(O)CCC2)cc1 1875288619 PDESNTKMJDSRLP-CYBMUJFWSA-N 290.407 3.625 0 50 CHAA Fc1cc(-c2nc3cnccc3[nH]2)ccc1C(F)F 1875328866 PKGPTBRLCXEIKB-UHFFFAOYSA-N 263.222 3.702 0 50 CHAA CC(C)(C)CC(=O)Nc1ccc(Br)cc1F 30829 JDUPRLSFGXRZQV-UHFFFAOYSA-N 288.160 3.963 0 50 CHAA Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2Cl)n1 30956 KTABDGJWRGYSDS-UHFFFAOYSA-N 296.157 3.653 0 50 CHAA Cc1ccc(NC(=O)COc2cccc(C)c2C)cc1C 122181 KHDFFRAGCAUXKB-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA O=C(Nc1ccccc1Cl)c1cc2ccccc2oc1=O 139067 JYCBSPPGCIWHLC-UHFFFAOYSA-N 299.713 3.699 0 50 CHAA COc1ccc(CNCc2cccc(Cl)c2)cc1 172111 XSIGKBGYHPTLBF-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA C[C@H](NC(=O)CSc1ccccc1)c1ccccc1 443930 IMKDWHSFLXKZTF-ZDUSSCGKSA-N 271.385 3.656 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1cc(C)cc(C)c1 496677 CVBYBSHOOWEHEN-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1cc(OCc2nc3ccccc3s2)ccc1N 528983 VRRXFBYQWMLHGE-UHFFFAOYSA-N 270.357 3.766 0 50 CHAA CCC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 1216744 UGJRUOCCNCHHOY-UHFFFAOYSA-N 279.343 3.887 0 50 CHAA CCN(Cc1ccccc1)C(=O)c1ccccc1C 1230410 YDZKXFVWJQBRDV-UHFFFAOYSA-N 253.345 3.657 0 50 CHAA Cc1ccc(C)c(OCCCN2CCCCC2)c1C 2933531 KNFWIZQORVGZQJ-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA O=C(Oc1cccc2cccnc12)N1CCCCCC1 3903793 SXCKQTRGLFHYJT-UHFFFAOYSA-N 270.332 3.610 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)o1 4248215 FUMBUFXJYOBRLM-SNVBAGLBSA-N 294.763 3.692 0 50 CHAA Brc1ccc(-c2noc(-c3ccccc3)n2)o1 4597933 MFTLYVBFNAAAHY-UHFFFAOYSA-N 291.104 3.759 0 50 CHAA CCSc1nnc(-c2cc(Cl)ccc2OC)o1 4512930 JKLPMLRAPBQDIS-UHFFFAOYSA-N 270.741 3.511 0 50 CHAA COc1ccc([C@H]2OC(=O)c3ccccc3S2)cc1 4537079 LDNYSHVCLQQWTK-HNNXBMFYSA-N 272.325 3.657 0 50 CHAA COc1cc(CNCc2ccc(C)cc2C)cc(OC)c1 4891720 ZHSUMWAFUFKGOU-UHFFFAOYSA-N 285.387 3.610 0 50 CHAA CSc1ccccc1C(=O)Nc1nc(C)c(C)s1 6703186 MAAOVMMMCULXSW-UHFFFAOYSA-N 278.402 3.734 0 50 CHAA Cc1ccccc1[C@@H](C)Cc1nc(-c2ccc(F)cn2)no1 460648698 MNPSDDMZPYFVBR-LBPRGKRZSA-N 297.333 3.925 0 50 CHAA CCCCn1cnc2sc3c(c2c1=N)CCCCC3 100305003 ZENDCRXXUSVMNN-UHFFFAOYSA-N 275.421 3.646 0 50 CHAA CC[C@H](C)Oc1ccc(C(=O)Nc2nccs2)cc1 10288460 YTQKYIUNVLGXJO-JTQLQIEISA-N 276.361 3.573 0 50 CHAA CC1=C[C@@H](C)C2(COC3(CCCC3)OC2)[C@H](C)C1 439663 CVRCHHRUSASDOO-ZIAGYGMSSA-N 250.382 3.912 0 50 CHAA biogenic c1ccc(COc2ccc(CN3CCSCC3)cc2)cc1 757506 GWTUOJRDMFMHAX-UHFFFAOYSA-N 299.439 3.814 0 50 CHAA C[C@H](CCc1ccco1)NC[C@H]1CCO[C@@H]1c1ccccc1 328631698 RIPCXLLGQOOPLA-SZVBFZGTSA-N 299.414 3.968 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2CCN(C)C)cc1 71771244 XIPMWDVTCMZFPD-UHFFFAOYSA-N 294.398 3.948 0 50 CHAA Cc1cc(C)c2c(c1)[C@@H](NCc1cnc(C)o1)CCCO2 335281525 SVWOVHPYHHRYSF-INIZCTEOSA-N 286.375 3.603 0 50 CHAA Cc1cc([C@@H]2CCCN2C(=O)Nc2cccc(C)c2C)on1 47322187 NCDAZRNXQWNMQF-HNNXBMFYSA-N 299.374 3.969 0 50 CHAA Cc1cc(CN2CCC[C@@H]2[C@H]2CCCO2)c2ccccc2n1 284825722 QBYDOBIAFNJPSB-RTBURBONSA-N 296.414 3.687 0 50 CHAA O=C(O)c1ccccc1-c1ccnc2c(F)cc(F)cc12 220505150 RVHDTXCBJUDPDK-UHFFFAOYSA-N 285.249 3.878 0 50 CHAA CC(=O)c1sccc1-c1ccc(-n2cccn2)cc1 426667593 OEFRRSGLGNSUHF-UHFFFAOYSA-N 268.341 3.803 0 50 CHAA CC(C)(C)C(=O)N1CCCc2cc(Br)ccc21 238856868 XLOWTROUAQKNST-UHFFFAOYSA-N 296.208 3.774 0 50 CHAA CC(=O)c1ccc(Br)c(C(F)(F)F)c1 96373502 PXWQPRQCBQCKFI-UHFFFAOYSA-N 267.044 3.671 0 50 CHAA c1cc(-c2ccco2)cc(-c2nc([C@H]3CCOC3)no2)c1 96149841 DOSVURGLVRQJGS-ZDUSSCGKSA-N 282.299 3.501 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCC(=O)C[C@@]43C)[C@@H]1CC[C@H]2O 257345595 CFEYHVZVJOAJTE-JDYKWCSTSA-N 290.447 3.959 0 50 CHAA CC/C=C/CC(=O)N[C@@H](CC(C)C)c1cccnc1 252498924 RQSISSNDOACPGB-NFAHFFEMSA-N 260.381 3.641 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCCCSC1CCCCC1 952978157 KIQPRRIPSAMVCY-CYBMUJFWSA-N 269.454 3.605 0 50 CHAA CCC1(CC)CCN(C(=O)C2[C@H]3CCCC[C@H]23)CC1 170600915 UMTHSTYIUOFXTC-KBPBESRZSA-N 263.425 3.851 0 50 CHAA N=c1cc[nH]c2c(-c3cc(Cl)c(O)cc3F)cccc12 1772712410 RMOUHMDTKWYUDB-UHFFFAOYSA-N 288.709 3.812 0 50 CHAA Cc1ccc(C(C)C)cc1OCCN1C[C@H](C)O[C@H](C)C1 16247350 CLJAWXKAMZIUMV-IYBDPMFKSA-N 291.435 3.606 0 50 CHAA CN(Cc1ccccc1)c1ncccc1CNC1CCCC1 19144254 CYWHEBXVVPFZPE-UHFFFAOYSA-N 295.430 3.750 0 50 CHAA CN1CC[C@H](n2ccnc2-c2ccc(C(C)(C)C)cc2)C1 1857731279 NTBBPYGFZNOSSR-INIZCTEOSA-N 283.419 3.724 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c(C)c1 157141428 FSUJQMCAZHYBDU-INIZCTEOSA-N 297.402 3.621 0 50 CHAA Cc1nc(-c2ccc(C(=O)NC3CC=CC3)cc2)cs1 585079846 PURXMKVFIRLZQS-UHFFFAOYSA-N 284.384 3.567 0 50 CHAA CC1(C)CCC[C@@H]1c1nc(Cc2ccc3c[nH]nc3c2)no1 809479215 PVESFNBHEFQQNC-CYBMUJFWSA-N 296.374 3.830 0 50 CHAA CCOc1cccc(NC(=O)Nc2ccccc2)c1 9816443 MMIMUZBIKIXQPP-UHFFFAOYSA-N 256.305 3.729 0 50 CHAA CCC[C@H](C)N(C)C(=O)[C@@H](OC)c1ccccc1Cl 1875347734 WVSXAXLVIRAGHN-FZMZJTMJSA-N 283.799 3.675 0 50 CHAA COCOc1ccc(-c2cccc(C(C)=O)n2)cc1Cl 1875327544 YSQBKRLFIQULGC-UHFFFAOYSA-N 291.734 3.587 0 50 CHAA CC(C)c1cccc(-c2cc3c(s2)C(=O)NCC3)c1 1875354661 ZUNQUYRZSYUDKP-UHFFFAOYSA-N 271.385 3.824 0 50 CHAA CCN(Cc1cccc(Cl)c1)CC1CCOCC1 65374713 WFVOSHBMZHRFTQ-UHFFFAOYSA-N 267.800 3.589 0 50 CHAA COc1ccccc1CNc1ccc2c(c1)nc(C)n2C 84578 UGEBYRUWDRHAAW-UHFFFAOYSA-N 281.359 3.502 0 50 CHAA CCOC(=O)/C(=C/c1ccccc1)c1ccccc1 330200 LHBZQXYESNTQML-DTQAZKPQSA-N 252.313 3.790 0 50 CHAA O=Cc1cc(C(F)(F)F)cc(Br)c1Cl 575679343 VLKHAZMFWDCYOC-UHFFFAOYSA-N 287.462 3.934 0 50 CHAA CC(=O)c1ccc(NC(=O)COc2ccc(C)cc2C)cc1 305903 WADVPDXHTSHEDG-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA Cn1c([C@H](O)c2cccc3ccccc23)nc2ccccc21 266667 GLOGZXXDXYUMSN-GOSISDBHSA-N 288.350 3.808 0 50 CHAA CC1=C[C@H](C)C2(COC(c3cccnc3)OC2)[C@H](C)C1 286773 HQQCPGVJMZLJRT-HOBHPSKFSA-N 273.376 3.736 0 50 CHAA biogenic COc1ccc(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 6741604 YPTYXXHUHDPLJE-OAHLLOKOSA-N 297.398 3.732 0 50 CHAA CCc1nc(C(C)C)ccc1Cn1nc(C)cc1C 418915172 UUYFOOZABYCSKR-UHFFFAOYSA-N 257.381 3.629 0 50 CHAA COC(=O)[C@@H](c1ccccc1)N1CCC[C@]2(CC=CCC2)C1 230129629 BKAATQKPXWVGSZ-IEBWSBKVSA-N 299.414 3.723 0 50 CHAA CCS[C@@H]1CCCCN(C(=O)[C@@H]2CCC[C@@H](C)C2)C1 230217742 NDPOELAJJWJQHP-RBSFLKMASA-N 283.481 3.947 0 50 CHAA COC(=O)c1sccc1OCc1ccc(Cl)cc1 146473 DUVIRIQWBNKRPB-UHFFFAOYSA-N 282.748 3.767 0 50 CHAA COc1ccc([C@H]2C[C@H]2C(=O)c2ccccc2)cc1 1389495 YJPKQLQORKPVBN-HZPDHXFCSA-N 252.313 3.682 0 50 CHAA c1ccc([C@@H]2CCCCN2Cc2ccsc2)nc1 216205791 NLXAEOONDFVCAQ-HNNXBMFYSA-N 258.390 3.870 0 50 CHAA CCn1c(CN2CCC[C@H]2c2ccc[nH]2)nc2ccccc21 127424053 WHOKQPGQGRKDGQ-INIZCTEOSA-N 294.402 3.721 0 50 CHAA Cc1ccc(F)c(C(=O)N(C)[C@H](C)c2cccnc2)c1F 216295045 HPCHPWJJCYPRPR-LLVKDONJSA-N 290.313 3.501 0 50 CHAA COC(=O)[C@@H](SCCC(F)(F)F)c1ccsc1 241338609 MCJDYXPBMUYFGL-QMMMGPOBSA-N 284.324 3.648 0 50 CHAA C[C@H](N[C@@H](C)[C@@H](O)c1ccccc1)c1cccnc1Cl 290280948 MFSORKBWTZSMRS-SLEUVZQESA-N 290.794 3.508 0 50 CHAA O=C(O)/C=C/c1cc(OC(F)F)cc(Cl)c1Cl 263622721 AGCYPGVUQPCRHP-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA CCc1nc([C@H](C)NCc2nc3ccccc3o2)cs1 170077555 LRPNROJKPYBDFS-JTQLQIEISA-N 287.388 3.698 0 50 CHAA O=C(O)c1ccc(Oc2ccc(Br)cc2)cc1 5125484 GQZGWHFUVISZQO-UHFFFAOYSA-N 293.116 3.940 0 50 CHAA Cc1cc(C)c2nc(C)cc(NC(=O)C(C)C)c2c1 12421887 RNRFCZCYZNFRHJ-UHFFFAOYSA-N 256.349 3.755 0 50 CHAA Nc1c(Cl)cc(Br)cc1C(F)(F)F 12957242 GAOGWONUOUYZFD-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA Fc1cc(Br)cc2c(Cl)ccnc12 35731095 BOJKYFPXJBYPIZ-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro CN1CC[C@H](n2ccnc2-c2c(Cl)cccc2Cl)C1 1857740754 YCGNLEPOUNZJSY-JTQLQIEISA-N 296.201 3.734 0 50 CHAA CC1CCN(c2ccc(N)cc2C(F)(F)F)CC1 2563859 CVNRTMAXNXUMHG-UHFFFAOYSA-N 258.287 3.524 0 50 CHAA in-vitro Cc1n[nH]c(NC2CCCCCCCCCCC2)nc1=O 8768271 WIRWPPCPIIFZQE-UHFFFAOYSA-N 292.427 3.559 0 50 CHAA Cc1ncsc1CN[C@@H](C)c1ccc(C(C)(C)O)cc1 863982471 OCPLAMBIZVCFPT-NSHDSACASA-N 290.432 3.530 0 50 CHAA Cc1cc(F)c(F)cc1C(=O)Nc1ccccc1F 51642 RIWOTOJQXZXAPD-UHFFFAOYSA-N 265.234 3.665 0 50 CHAA Cc1cc(OCC(=O)NC2CCCCCC2)ccc1Cl 371639 ZXUXBANGOSYERO-UHFFFAOYSA-N 295.810 3.866 0 50 CHAA Cc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)c(C)o1 372341 VDDZCUMMPCZKIS-UHFFFAOYSA-N 299.355 3.667 0 50 CHAA CC[C@](C)(C(=O)Nc1ccccc1)c1ccccc1 393415 KKWLDCKDVWFNIU-KRWDZBQOSA-N 253.345 3.993 0 50 CHAA CCC(CC)NC(=O)c1ccc(Cl)cc1Cl 456983 BIRFOTBXHXGEBD-UHFFFAOYSA-N 260.164 3.912 0 50 CHAA O=C(NCc1ccncc1)Nc1cccc(Cl)c1Cl 611468 DEQBPINVLAPOLN-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA CCCCn1cnc2cc(NCc3ccncc3)ccc21 2073200 ZOTYJDGTMGAPFX-UHFFFAOYSA-N 280.375 3.844 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(CC)cc2)cc1 3483064 OPPDPMLTYNHKIM-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA Cc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 4295092 NULXVMQDZNZODE-UHFFFAOYSA-N 292.386 3.613 0 50 CHAA Cc1cc(C)c(NC(=O)OC[C@H]2CCCCN2C)c(C)c1 4566640 QRGQQZCHPZTODT-OAHLLOKOSA-N 290.407 3.645 0 50 CHAA Cc1ccc(C(=O)Nc2cc(-c3cccc(C)c3)n[nH]2)cc1 6406867 MHBGDOFDWWHWOA-UHFFFAOYSA-N 291.354 3.946 0 50 CHAA CC1=C(C)C[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2C1 100513049 CRFQGQMFEJWQPP-VXGBXAGGSA-N 289.762 3.576 0 50 CHAA CCn1cncc1CN[C@@H](C)c1cccc(C2CC2)c1 418079360 QHBWKPBBYGEIMB-ZDUSSCGKSA-N 269.392 3.631 0 50 CHAA Cc1ccsc1CN1CCN(c2ccccc2F)CC1 55543683 UELIRQBKTMIJPV-UHFFFAOYSA-N 290.407 3.518 0 50 CHAA Cc1ccc(Oc2ccccc2CN2CCCCC2)nn1 67896319 KPSDTEBBCRBCNH-UHFFFAOYSA-N 283.375 3.563 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1C[C@@H]1C 2777206 PVMUYNYJZNOCDN-JQWIXIFHSA-N 261.365 3.587 0 50 CHAA CC12C[C@H](CO)C(C)(c3ccccc31)c1ccccc12 4237734 RPFVNPBEXJXBTJ-XYJCDUHRSA-N 264.368 3.624 0 50 CHAA biogenic COc1cccc(C(=O)[C@H](C)CN(C)Cc2ccccc2)c1 77028766 LPCUZXHCGXGQPJ-OAHLLOKOSA-N 297.398 3.646 0 50 CHAA Cc1ccc2c(cnn2[C@H]2CCCCO2)c1Br 87493374 QYBLJMHBINRKQM-GFCCVEGCSA-N 295.180 3.806 0 50 CHAA Cc1ocnc1C(=O)N[C@@H]1CCCc2sc(Cl)cc21 292287252 HEYFTGCNDGXQIH-SECBINFHSA-N 296.779 3.505 0 50 CHAA CO[C@@H](C)c1cccc(-c2cc(C)c(C(=O)O)c(C)n2)c1 534671678 OFZOBGBLPAJJDX-LBPRGKRZSA-N 285.343 3.771 0 50 CHAA CCc1nc2cc(NC(=O)C3CC=CC3)ccc2n1CC 952974691 WWSWOPBEMLUHFC-UHFFFAOYSA-N 283.375 3.523 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccc(F)cc1F 210082 XXXUTJMRWNVAON-RMKNXTFCSA-N 259.255 3.617 0 50 CHAA O=C1OC(/C=C/c2ccccc2)=N/C1=C\C=C\c1ccco1 360986 ZBVYRGYHZAXHOO-BXPXXIIUSA-N 291.306 3.845 0 50 CHAA CCOC(=O)c1cc(C)sc1NC(=O)C1CCCCC1 13326625 BUQKDZQVXKIDCI-UHFFFAOYSA-N 295.404 3.752 0 50 CHAA Cc1ccc(C)c(-n2c(S)nnc2-c2ccccc2)c1 17744221 BWAJQXLXCLDKTM-UHFFFAOYSA-N 281.384 3.840 0 50 CHAA C[C@@H](Nc1ncnc2sccc12)c1cccs1 7981089 IIBONDZJQDQLGZ-MRVPVSSYSA-N 261.375 3.926 0 50 CHAA CNC(=O)N1c2ccccc2C=Cc2ccccc21 173775 YLDWLMOCTYJIFS-UHFFFAOYSA-N 250.301 3.648 0 50 CHAA Cc1cc(C)c(OCC(=O)Nc2ccccc2F)c(C)c1 459209 WWVIKMWKHMRZKQ-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA Cc1cc2ncn(C(=O)C3CCCCC3)c2cc1C 860320 RGAFZVOCIZAZHP-UHFFFAOYSA-N 256.349 3.874 0 50 CHAA CC[C@H](C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 2813100 WXBZYWDWFAEFQT-SRXBQZRASA-N 259.393 3.912 0 50 CHAA CCc1ccccc1OCCOc1ccc(C)cc1C=O 2877917 AKMOTPKZPNTQEN-UHFFFAOYSA-N 284.355 3.828 0 50 CHAA Cc1csc(NC(=O)c2cccc3ccccc23)n1 3280508 GUUXAKHBEZTRBK-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 4082211 FMGSKLZLMKYGDP-JJJXKZEHSA-N 288.431 3.879 0 50 CHAA endogenous,in-man O=C(O)[C@@H](Nc1ccc(F)cc1)c1ccc(Cl)cc1 4253464 WGJQEOYZFXXWBI-ZDUSSCGKSA-N 279.698 3.717 0 50 CHAA CC(C)=CCC[C@H](C)C[C@@H]1OC[C@H](CN2CCCCC2)O1 6182931 BABQJPAGASLVKB-OKZBNKHCSA-N 295.467 3.986 0 50 CHAA Cc1ccc(SCCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101797580 ZUJNREYWFOHQDP-DZKIICNBSA-N 289.444 3.782 0 50 CHAA CCN1C(=O)O[C@@]2(C)CC(C)(C)c3ccccc3[C@@]12C 1430405 UAORVLMKANAOQU-DLBZAZTESA-N 273.376 3.814 0 50 CHAA C[C@H](CN1CCC(CCn2cccn2)CC1)c1ccccc1 214994101 NSVKNNZLVWCAKZ-QGZVFWFLSA-N 297.446 3.789 0 50 CHAA FC(F)C(F)(F)Oc1cccc(Br)c1 2243269 ALQQXORYKLCHJY-UHFFFAOYSA-N 273.023 3.686 0 50 CHAA biogenic,in-vitro COCCC[C@@H]1CCCCN1Cc1csc(C(C)=O)c1 77288157 AJNZQMQJEZUZTD-HNNXBMFYSA-N 295.448 3.732 0 50 CHAA CCCC[C@H](Nc1cc(C)nc2ccnn12)c1cccnc1 72411692 JUCPLQVHOAUIEI-HNNXBMFYSA-N 295.390 3.776 0 50 CHAA Oc1cc(CC[C@H]2CCCCN2)cc(-c2ccccn2)c1 71749642 IGLQJQPHLOAMRU-MRXNPFEDSA-N 282.387 3.529 0 50 CHAA CNc1nc(Nc2ccc(F)cc2)nc2ccccc12 41146520 UAVZHIJNRNZEKR-UHFFFAOYSA-N 268.295 3.554 0 50 CHAA CCn1c([C@@H]2CCCO2)nc2cc(C(F)(F)F)ccc21 40417148 PWSCKBVGWWWNGS-LBPRGKRZSA-N 284.281 3.927 0 50 CHAA CN(Cc1cc(-c2ccccc2)no1)c1ccncc1F 95361782 FOJRZHLBKUBIPG-UHFFFAOYSA-N 283.306 3.512 0 50 CHAA Cc1cc([C@H]2CCCCN2CCc2ccccc2)no1 97307473 ZKPOGZUCUBAJBR-QGZVFWFLSA-N 270.376 3.753 0 50 CHAA CC(C)c1noc([C@@H]2CCCN2CCCc2ccco2)n1 252499130 RVUZGUGRRGCZKR-AWEZNQCLSA-N 289.379 3.556 0 50 CHAA Cc1cccc(-c2nc3c(C)nn(C4CCCC4)c3[nH]2)n1 825230892 HZGRXJANIXDFQU-UHFFFAOYSA-N 281.363 3.553 0 50 CHAA c1ccc(OC[C@H](NC2CCOCC2)c2ccccc2)cc1 408513806 KRWDIEIQBVVICY-IBGZPJMESA-N 297.398 3.575 0 50 CHAA COc1ccc(C[C@H](C)NCc2ccc(F)cc2)cc1 4989412 OTGCLWDVGADXKV-ZDUSSCGKSA-N 273.351 3.555 0 50 CHAA COC(C)(C)Cn1ccnc1-c1ccc2cccnc2c1 1857689662 USNSIYRVDBNFGZ-UHFFFAOYSA-N 281.359 3.523 0 50 CHAA O=C(Nc1cnc(Cl)cc1Cl)[C@@H]1CC[C@H]2C[C@@H]2C1 890996218 ADZGKESZTPVYDE-DJLDLDEBSA-N 285.174 3.763 0 50 CHAA Clc1c(-c2ccc3nc[nH]c3c2)ccc2c[nH]nc12 2325855422 ZAKUORXBEKUNCU-UHFFFAOYSA-N 268.707 3.760 0 50 CHAA CCOc1cccc(Nc2ncnc3ccccc23)c1 151216 IGMMCQLNYFYAKI-UHFFFAOYSA-N 265.316 3.772 0 50 CHAA CCn1c(C)nc2cc(C(=O)Nc3ccccc3)ccc21 281263 SXQVCYRZSRAQMB-UHFFFAOYSA-N 279.343 3.617 0 50 CHAA CCOc1ccccc1C(=O)N[C@H](C)CCc1ccccc1 318186 KTIOZUMYZKHZJU-OAHLLOKOSA-N 297.398 3.836 0 50 CHAA O=C(O)C[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 395748 OZWWBBUADNEKHF-AWEZNQCLSA-N 288.730 3.781 0 50 CHAA O=C(Nc1cccc(Br)c1)c1cccc(F)c1 409494 ZOTYGAKBXXZPLU-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCC[C@H](C)NC(=O)c1cc(Cl)ccc1Cl 442211 YNMDRJLJMOCFIH-QMMMGPOBSA-N 260.164 3.912 0 50 CHAA CC(=O)c1ccc(COc2ccccc2C(C)=O)cc1 613918 CBCOHHPQBXSDPJ-UHFFFAOYSA-N 268.312 3.671 0 50 CHAA c1ccc(-c2ccc(CNCc3ccncc3)o2)cc1 4942844 KGEXTLFGHDYOMC-UHFFFAOYSA-N 264.328 3.631 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)Nc1cccc(C)c1C 6702414 UQISYEABGGKKCL-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA Cc1c(F)cccc1-c1ccc(CNCCCF)o1 225484179 ARQNBFPWYVOXBV-UHFFFAOYSA-N 265.303 3.843 0 50 CHAA CC(=O)c1ccc(NC(=S)NCc2ccc(C)cc2)cc1 6965995 WRKUZDPZWCNLRE-UHFFFAOYSA-N 298.411 3.684 0 50 CHAA Cc1ccc(C[C@@H]2CCCN2C(=O)C2C=CC=CC=C2)cc1 253405044 XVSRGSCBLFQGIX-IBGZPJMESA-N 293.410 3.827 0 50 CHAA Cc1ccccc1[C@H](C)NC(=O)c1ccccc1CN(C)C 433123525 VHDVXJMSUJCALK-HNNXBMFYSA-N 296.414 3.548 0 50 CHAA Cc1cc(C(=O)N[C@@H]2CCCc3sc(Cl)cc32)no1 292073653 IWDFQOAGSIQTNF-SECBINFHSA-N 296.779 3.505 0 50 CHAA ClC1(Cl)[C@H]2C[C@H]3[C@@H](C=C[C@H]21)C3(Cl)Cl 230117114 SRGRKWCJBJKYCR-JWXFUTCRSA-N 257.975 3.786 0 50 CHAA CCCCc1nccc(-c2ccnc(CCCC)n2)n1 252493672 NFEMQFIRQADODY-UHFFFAOYSA-N 270.380 3.619 0 50 CHAA CCN(CC)CCOc1ccc(Cl)c2cccnc12 1857524120 LLWBUUWHYXOKCL-UHFFFAOYSA-N 278.783 3.609 0 50 CHAA FC(F)(F)c1cccc(OC[C@@H]2CCCCO2)c1 65337405 PIVAHMJYMPDCKX-LBPRGKRZSA-N 260.255 3.653 0 50 CHAA in-vitro O=C(Cc1c[nH]c2ncccc12)NCCC1=CCCCCC1 186002519 WUFQFCPCUZXTNQ-UHFFFAOYSA-N 297.402 3.502 0 50 CHAA Fc1cc(OC(F)(F)F)cc(F)c1Br 95215543 MGSXSXJQGYMGIG-UHFFFAOYSA-N 276.986 3.626 0 50 CHAA in-vitro Cc1cc(C)c(C(=O)Nc2ccc3sncc3c2)o1 170601792 ISEKZLGXNJBEFG-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA O=Cc1ccccc1OCc1ccc(Br)cc1 151807 JQBAWYNQHBJOPD-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro Nc1ccnc2ccc(-c3cc(Cl)c(O)cc3F)cc12 1772815394 KRCQKXBYZDUEDB-UHFFFAOYSA-N 288.709 3.982 0 50 CHAA c1ccc2sc(SCn3nnc4ccccc43)nc2c1 5520824 AMXYIXOZWARDJP-UHFFFAOYSA-N 298.396 3.791 0 50 CHAA CC(C)(C)OC(=O)CSc1nc2cc(Cl)ccc2[nH]1 18258180 OIWYJMJLCPJOAZ-UHFFFAOYSA-N 298.795 3.650 0 50 CHAA CCCc1nc(C)cc(-c2cccc(-c3cc[nH]n3)c2)n1 19228651 UKYGGHWKOACSBH-UHFFFAOYSA-N 278.359 3.795 0 50 CHAA CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1C2 200259034 KRARTKCUKUVFKE-UHFFFAOYSA-N 287.403 3.803 0 50 CHAA CC[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 30792 PNIGRGJSPQSGQK-INIZCTEOSA-N 269.344 3.828 0 50 CHAA Cc1cc(NC(=O)[C@@H]2CC[C@@H]2c2ccccc2)cnc1C 1875328922 SQFFMPRYPCYUTR-IAGOWNOFSA-N 280.371 3.831 0 50 CHAA Cc1ccc(-c2cccnc2)cc1OC[C@H]1C[N@]1CC1CC1 1875381363 RYDVANJEGYVSHX-NQIIRXRSSA-N 294.398 3.530 0 50 CHAA CC1(C)CC[C@@H](N2CCC(c3ccncc3)CC2)C1 348905644 RXFLFJYCHLPWNT-MRXNPFEDSA-N 258.409 3.840 0 50 CHAA Cc1nc(Oc2ccc(F)cc2)c(C(=O)O)c(C)c1Cl 269544 VJKGIIUIVVCWRP-UHFFFAOYSA-N 295.697 3.981 0 50 CHAA Oc1nccc2c(-c3ccccc3Cl)cncc12 2325776804 AUVPRHBUACFVBG-UHFFFAOYSA-N 256.692 3.656 0 50 CHAA CC(F)(F)c1cccc(-c2c[nH]c(=O)c3ccncc23)c1 2325821482 SDIZOLPQENVYAN-UHFFFAOYSA-N 286.281 3.702 0 50 CHAA CCN(CC)Cc1cc2ccccc2c2c1COC2 243646 BHPLHWSYFOPVQY-UHFFFAOYSA-N 255.361 3.712 0 50 CHAA CC(C)C[C@@H](C)NC(=O)Nc1ccc(Cl)cc1 398189 DVPPXCXCGJFRLF-SNVBAGLBSA-N 254.761 3.896 0 50 CHAA CCOc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 447780 VSFWYUITZFXCCA-UHFFFAOYSA-N 292.338 3.886 0 50 CHAA Fc1ccccc1NC(=S)NCc1ccc(Cl)cc1 454895 QWDSKAUNEGUKKN-UHFFFAOYSA-N 294.782 3.966 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)cc1 461452 LMSHXWITFSFMMF-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](C)Oc2ccccc2)c1 476109 VUHLTSXWQQFEPB-JKSUJKDBSA-N 297.398 3.948 0 50 CHAA O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)c1cccs1 2382491 PGLWXILEHVBBGX-NSHDSACASA-N 286.274 3.983 0 50 CHAA CO[C@@H]1C=Cc2ccccc2N1C(=O)OCc1ccccc1 3626010 VSUWLJBAVIYETB-QGZVFWFLSA-N 295.338 3.829 0 50 CHAA CC[C@H](C)[C@H](N)c1nnc(SCc2ccc(C)cc2)o1 6440756 SHBJBTOGZLZXAC-AAEUAGOBSA-N 291.420 3.716 0 50 CHAA Cc1ccc(NC(=O)Nc2cc(C)ccc2C)nc1 6700479 VLODYWYYBPUZTP-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 6742825 SMPWMQSEQGLIGR-CQSZACIVSA-N 293.363 3.591 0 50 CHAA c1csc(-c2nc(-c3nc(C4CC4)n[nH]3)cs2)c1 65381061 XPSWTYFPIKWNJO-UHFFFAOYSA-N 274.374 3.534 0 50 CHAA CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 1699600 VOKSWYLNZZRQPF-JVPBZIDWSA-N 285.431 3.883 0 50 CHAA in-vitro O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1sccc1Cl 261581134 FUVLZEADDSAMAK-JLLWLGSASA-N 299.823 3.619 0 50 CHAA CCc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)nn1C 426382817 VAGUEJMFLBJPCM-CQSZACIVSA-N 298.434 3.591 0 50 CHAA Cc1occc1C(=O)N[C@@H](CC(C)C)c1cccnc1 299780304 PSQKICUPTJINSA-HNNXBMFYSA-N 272.348 3.500 0 50 CHAA Cc1ccc(CN(C)Cc2cccc(O)c2Cl)o1 294785856 BZVKBJYXSIPBKQ-UHFFFAOYSA-N 265.740 3.579 0 50 CHAA c1coc(-c2nc(C3CC3)nn2C2CCCCC2)c1 670435279 SVKDXQZSIYRABO-UHFFFAOYSA-N 257.337 3.921 0 50 CHAA C[C@@H](NCc1cnc(-c2ccccn2)nc1)C1=CCCCC1 952869111 XIAPBQBWHZRMIO-CQSZACIVSA-N 294.402 3.517 0 50 CHAA Cc1ccccc1[C@H](N[C@H](C)[C@H](C)c1ccccc1)C(=O)O 408521855 VBIQCCDTRMEGBS-DAYGRLMNSA-N 297.398 3.903 0 50 CHAA Cc1cccc([C@@H](C)OC(=O)c2cc(CC(C)C)n[nH]2)c1 170633963 AADZXVSTOZXYDG-CYBMUJFWSA-N 286.375 3.835 0 50 CHAA Cc1nc(C2CCNCC2)sc1-c1ccccc1 170091419 ZIWCWVFUIRIHHZ-UHFFFAOYSA-N 258.390 3.586 0 50 CHAA COc1ccc2c(N[C@H]3CCC[C@H](N(C)C)C3)ccnc2c1 765517565 QDYYKQCGXBKCSI-KBPBESRZSA-N 299.418 3.528 0 50 CHAA CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1 228885 JJIZGFRMYDAVKA-YRNVUSSQSA-N 267.328 3.799 0 50 CHAA O=C(NCC1CCCCC1)c1ccc(F)cc1Cl 6742029 XTRQTPFMBWLGKS-UHFFFAOYSA-N 269.747 3.789 0 50 CHAA CCC(=O)Nc1cccc(C(=O)N(CC)c2ccccc2)c1 13618597 WBYQAXKKQMDDOL-UHFFFAOYSA-N 296.370 3.702 0 50 CHAA Cc1cc(C=O)ccc1-c1ccc(F)c(F)c1F 161632110 GAOPAVWTYOXXBB-UHFFFAOYSA-N 250.219 3.892 0 50 CHAA C[C@H](CCc1c[nH]c2ccccc12)N[C@@H]1CC[C@@H](F)C1 1875269488 GMQOJMVEJSJYJD-BPLDGKMQSA-N 274.383 3.969 0 50 CHAA Fc1cccc(Nc2nnc([C@H]3CCCS3)o2)c1 899247036 KYWDZSLOONLLSR-SNVBAGLBSA-N 265.313 3.520 0 50 CHAA C[C@H]1CC[C@](CO)(NCc2cccc(CC3CCC3)c2)C1 2325842201 RCCNBYGUVPVABC-KXBFYZLASA-N 287.447 3.670 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 30913 ZPJILLLPBCBIKC-JTQLQIEISA-N 293.725 3.885 0 50 CHAA C[C@@H](Sc1nnc(N)s1)c1ccccc1Cl 105466 SHPPWRBIXFGFBY-ZCFIWIBFSA-N 271.798 3.627 0 50 CHAA CCc1ccc(NC(=O)[C@H](C)Oc2ccc(OC)cc2)cc1 119596 YLIYEVQJJRNHJP-ZDUSSCGKSA-N 299.370 3.664 0 50 CHAA COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 123549 SPKOXUOZUKBVLV-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)no1 386280 ZQXJYENAFIFUPA-UHFFFAOYSA-N 290.278 3.510 0 50 CHAA O=C(Cc1cccs1)Nc1cccc(C(F)(F)F)c1 449919 NKHHWFPOYQYPPE-UHFFFAOYSA-N 285.290 3.948 0 50 CHAA Cc1cc(C)cc(NC(=O)C(Cl)(Cl)Cl)c1 458055 GXYPTPCCPKQDQB-UHFFFAOYSA-N 266.555 3.612 0 50 CHAA CC1CCN(c2ccccc2NC(=O)c2ccco2)CC1 558457 WJWOFTXPYRMQGD-UHFFFAOYSA-N 284.359 3.768 0 50 CHAA CC[C@H](c1ccc(OC)cc1)[C@@H](N)c1ccc(OC)cc1 1595245 ISFKIIUDJLSBCL-MSOLQXFVSA-N 285.387 3.897 0 50 CHAA CCCCCCNc1cc(C)oc(=O)c1C(=O)CCC 2811194 CFMLXPAYJFMICE-UHFFFAOYSA-N 279.380 3.923 0 50 CHAA CC(C)Oc1ccc([C@@H](CCN)c2ccccc2)cc1 4038446 RPELLWPYGBNSOG-SFHVURJKSA-N 269.388 3.955 0 50 CHAA biogenic CCc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1 4841987 NNAVZMMPPIGUIA-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA CCOc1ccc(CNC(=O)CCc2ccc(C)cc2)cc1 10448895 PPUQLKNIBVAULV-UHFFFAOYSA-N 297.398 3.643 0 50 CHAA c1ccc2c(c1)ncn2CCc1nc(C2CCCCC2)no1 113712448 OGVNVXMNAKIVKY-UHFFFAOYSA-N 296.374 3.710 0 50 CHAA Cc1c(-c2ccccc2)ncn1CCNc1ccccc1 65409487 BMMJYUACPUONRC-UHFFFAOYSA-N 277.371 3.971 0 50 CHAA CC[C@@H](C)[C@H](NCc1nccn1C)c1ccc(Cl)cc1 253417930 NIKWKRILYGAPOL-WBMJQRKESA-N 291.826 3.951 0 50 CHAA O=C(Nc1cccc2ncccc12)C1CCC(F)(F)CC1 122731369 FLOOPRKHMCWRCO-UHFFFAOYSA-N 290.313 3.999 0 50 CHAA c1cc(-c2ncnc3sccc23)cc(-n2cccn2)c1 32603576 GHVDLNRJCIIBHZ-UHFFFAOYSA-N 278.340 3.544 0 50 CHAA COc1cc(Br)c(OC)c2ccccc12 36431622 CUDFWADTRPHTIQ-UHFFFAOYSA-N 267.122 3.620 0 50 CHAA Cc1nc(C)c(C(=O)N2CC3(CCCCC3)[C@H]2C(C)C)o1 334614173 MJXDKEOJYYYQNI-OAHLLOKOSA-N 290.407 3.722 0 50 CHAA CCc1ccc2occ(C(=O)N3CC(C(F)(F)F)C3)c2c1 335149802 YORIKOANCNEYRM-UHFFFAOYSA-N 297.276 3.630 0 50 CHAA Cc1ccc([C@@H](C)Nc2cc(C)nc3c(C)c(C)nn23)cn1 72447923 AFSXNHBQLSGESS-CQSZACIVSA-N 295.390 3.531 0 50 CHAA CC[C@H](O)c1ccc(-c2ccc(C(=O)N3CCC3)cc2)cc1 426491394 IBUWFLDVXFHCLQ-SFHVURJKSA-N 295.382 3.643 0 50 CHAA CCN(CC)[C@H](CNC(=O)OC(C)(C)C)c1ccccc1 82609091 LBFZKTNUEFENLG-OAHLLOKOSA-N 292.423 3.594 0 50 CHAA O=C(c1ccc2ncccc2c1)N1CC2(CCC2)[C@@H]1C1CC1 291020611 DHOGRLDEQJDYPG-KRWDZBQOSA-N 292.382 3.640 0 50 CHAA Clc1csc(CN2CC3(CCOCC3)[C@@H]2C2CC2)c1 293659362 NTBNFSGYRLGPDH-AWEZNQCLSA-N 297.851 3.793 0 50 CHAA NCc1cc(F)ccc1-c1ccc(CN2CCCCC2)cc1 96150389 OQGGDVCEJLDBDR-UHFFFAOYSA-N 298.405 3.937 0 50 CHAA Cc1ncc(CNCCCc2ccc(C(C)C)cc2)cn1 344314694 GRTJLYUHFFUERY-UHFFFAOYSA-N 283.419 3.631 0 50 CHAA Cc1cccc(NC(=O)COc2cccc(Cl)c2)c1 94073 DUPFTCHZLHRHGN-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA Cc1cc(C(=O)Nc2cccc(Cl)c2Cl)no1 13325637 DVZIZCXDPNVFJM-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA COc1ccc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)c1 18060295 MRUVKUTZLJLBAM-UHFFFAOYSA-N 296.326 3.892 0 50 CHAA biogenic C[Si](C)(C)[Si](C)(c1ccccc1)[Si](C)(C)C 169817988 HGPBJAMQWFNHCU-UHFFFAOYSA-N 266.609 3.805 0 50 CHAA COc1cc(-c2nc3cc(C)ccc3o2)cc(OC)c1OC 187405 DSDOODVQCBKOSR-UHFFFAOYSA-N 299.326 3.829 0 50 CHAA O=C(O)[C@H]1CC(c2ccccc2)=Nc2ccccc2S1 187342 BUHNCRFGISFTRP-OAHLLOKOSA-N 283.352 3.756 0 50 CHAA in-vitro Cc1[nH]c2ccccc2c1NC(=O)CCCc1ccccn1 1875320190 KJUFVWOOWHRSEP-UHFFFAOYSA-N 293.370 3.833 0 50 CHAA C[C@H](C(=O)Nc1nnc(CC2CCCC2)o1)C1CCCC1 1875349803 NGFVTZUMEMKQOO-NSHDSACASA-N 291.395 3.567 0 50 CHAA CC(C)(C)c1ccc(C(=O)NCc2ccco2)cc1 37531 SVRFJMBJZYKSBU-UHFFFAOYSA-N 257.333 3.507 0 50 CHAA CCCC(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1 341949 AVVAMXLEDYDNTF-UHFFFAOYSA-N 291.203 3.607 0 50 CHAA CCC[C@H](C)C(=O)Nc1cc(OC)c(Cl)cc1OC 455602 UHDFJTGUWFNEND-VIFPVBQESA-N 285.771 3.732 0 50 CHAA CO[C@@H](C(=O)Nc1ccccc1SC)c1ccccc1 479842 NWTBNCIMZDWNNG-OAHLLOKOSA-N 287.384 3.735 0 50 CHAA CCCn1c([C@@H](O)c2ccccc2OC)nc2ccccc21 502196 QIEKOLCLJVSZDT-KRWDZBQOSA-N 296.370 3.537 0 50 CHAA Fc1ccc(NC(=S)N2N=CC[C@H]2c2ccccc2)cc1 536984 QEIBHTVPODJYPT-HNNXBMFYSA-N 299.374 3.955 0 50 CHAA Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1 1430602 GRGDWLDSVPJEJU-UHFFFAOYSA-N 273.332 3.808 0 50 CHAA CC(C)(C)NCCCOc1ccccc1Br 2899991 AZGXBXKUZJBFMN-UHFFFAOYSA-N 286.213 3.606 0 50 CHAA O=C(NCCc1ccccc1)C12CC3CC(CC(C3)C1)C2 3958834 MIMGGDFBUATHFE-UHFFFAOYSA-N 283.415 3.562 0 50 CHAA CCCN(Cc1ccc(SC)cc1)Cc1nccn1C 55227822 FKQISPFTRKGXQZ-UHFFFAOYSA-N 289.448 3.554 0 50 CHAA CC(C)Oc1cccc(F)c1-c1cnc(Cl)cn1 67714667 XIJUFERUGWWJCX-UHFFFAOYSA-N 266.703 3.723 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)s1 2772735 LEAZLIUXPJECNZ-DTWKUNHWSA-N 257.786 3.710 0 50 CHAA Cc1ccsc1CNc1cnc2cc(F)c(F)cc2n1 605569029 VPFQZJCRJDFNIY-UHFFFAOYSA-N 291.326 3.890 0 50 CHAA CCO[C@@H](C)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1 426399335 CQXHGCYCYWYNOE-QMMMGPOBSA-N 285.269 3.588 0 50 CHAA CCO[C@@H](C)c1ccc(-c2nc(C)cnc2C)cc1 426628851 UVPSVISCYKCONH-ZDUSSCGKSA-N 256.349 3.858 0 50 CHAA Cc1nc(C(C)C)sc1-c1nc(C(C)C)no1 95378032 UDJZKYMYEFSCQZ-UHFFFAOYSA-N 251.355 3.748 0 50 CHAA C[C@]12CCC[C@@H]1[C@H]1C[C@@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 253595354 CJPFOFKWQJELAW-LVJXWLTRSA-N 292.463 3.751 0 50 CHAA CCc1cc(CN2CCCCC[C@H]2c2ccco2)on1 252482218 DAVCCPSYXSJDSQ-HNNXBMFYSA-N 274.364 3.947 0 50 CHAA CC(C)Oc1ccc(-c2noc([C@H]3CCCCO3)n2)cc1 273733365 KYZAJIPIGJVUIC-CQSZACIVSA-N 288.347 3.765 0 50 CHAA CC(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1 299321 FHZWBHDYSWXZGX-KPKJPENVSA-N 266.296 3.508 0 50 CHAA CC(C)c1noc([C@@H]2CCCN2c2nc3ccccc3o2)n1 1529168597 HAWQKSKLQYWJHC-LBPRGKRZSA-N 298.346 3.676 0 50 CHAA CCCOc1ccccc1C(=O)Nc1onc(C)c1CC 1529110051 JUGPXICHCWLQQU-UHFFFAOYSA-N 288.347 3.587 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1 444632 IVQWGPYRAGKHFV-MDWZMJQESA-N 294.354 3.687 0 50 CHAA CC(=O)c1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1 460390 PXWIUDDOHJFDIG-JXMROGBWSA-N 283.302 3.680 0 50 CHAA COc1cc(C(=O)O)ccc1OCc1cccc(Cl)c1 11863823 MKKHRLMGOCPXBP-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA C[C@@H]1CCc2c(C(=O)Nc3cccnc3)csc2C1 16580653 BPIKTSGRRXZEIH-SNVBAGLBSA-N 272.373 3.520 0 50 CHAA C[C@H](OC(=O)c1cc(Cl)c[nH]1)c1nc2ccccc2o1 781832699 XXFMEPBVZDJOGW-QMMMGPOBSA-N 290.706 3.727 0 50 CHAA Cc1nn(-c2ccccc2)c2c1[C@H](O)C[C@H](c1ccco1)C2 2080385658 VMFHFHFJJIWUDK-CZUORRHYSA-N 294.354 3.537 0 50 CHAA CCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 87982 ZPFLSPBYGZXWKJ-UHFFFAOYSA-N 264.325 3.688 0 50 CHAA Nc1ccc2oc(-c3ccccc3Br)nc2c1 123019 QUKTZXBKSASZIN-UHFFFAOYSA-N 289.132 3.840 0 50 CHAA Cc1cccnc1NC(=O)Nc1ccc(Cl)cc1 198421 SQEVRJGQDVQFKB-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA CCc1ccccc1NC(=O)[C@H]1C[C@H]1c1ccccc1 241455 GJLYORBCYYOBCN-HOTGVXAUSA-N 265.356 3.991 0 50 CHAA O=C(Nc1ccc(F)cc1F)c1ccc(Cl)cc1 299790 NZAIUCVDBAEIHJ-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA COc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 311847 ZJHPFJVITCEUBE-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCc1ccc(OCC(=O)NC2CCCCCCC2)cc1 317701 ACCBCVIRBHOGFU-UHFFFAOYSA-N 289.419 3.857 0 50 CHAA CCc1cccc(NC(=O)c2cccc(OC)c2)c1 473393 ZPXNFMJWJVRWKE-UHFFFAOYSA-N 255.317 3.510 0 50 CHAA Cc1ccc(NC(=S)NC(=O)c2ccccc2C)c(C)c1 513272 OGBBSOKGCOEBLQ-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA COc1ccc(C=O)cc1CSCc1ccco1 2755828 OUUNDDNGUOPFBR-UHFFFAOYSA-N 262.330 3.534 0 50 CHAA CCN(CC)Cc1ccc(C(=O)OC2(C3CC3)CC2)cc1 225389088 SNAGSSYTAJZGCM-UHFFFAOYSA-N 287.403 3.628 0 50 CHAA Cc1ccsc1-c1nccn1CCc1ccccn1 67713921 IMXZVFCBSPJRFH-UHFFFAOYSA-N 269.373 3.558 0 50 CHAA CCCCN(C)c1cc(C)c2cccc(OC)c2n1 23550134 YJJZPMBNGAMGNI-UHFFFAOYSA-N 258.365 3.788 0 50 CHAA c1cc(CN2CCC[C@@]3(CCCO3)CC2)c2cccnc2c1 216036645 ULLUOIMQTCDCGW-LJQANCHMSA-N 296.414 3.770 0 50 CHAA COc1ccc(F)c(F)c1CN(C)[C@H](C)c1ccncc1 216437233 GLDZBODHZPTWDR-LLVKDONJSA-N 292.329 3.561 0 50 CHAA O=C1CCc2c1ccc1ccc(Br)cc21 43214934 OAIANASUXPLMFT-UHFFFAOYSA-N 261.118 3.731 0 50 CHAA C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)OC1=O 44628603 QOFFHGNEJBQKRF-DGWLBADLSA-N 288.387 3.590 0 50 CHAA c1cc(-c2cc[nH]n2)cc(-c2nc3ccccc3[nH]2)c1 82039633 GNEXQQBOZWWOPL-UHFFFAOYSA-N 260.300 3.620 0 50 CHAA c1ccc([C@@H]2CCCCN2Cc2nc3ccccc3[nH]2)nc1 97784990 XQCFMBFNOLEGSV-KRWDZBQOSA-N 292.386 3.685 0 50 CHAA Cc1nnc(-c2ccccc2-c2ccncc2)s1 96180122 BVYGEAUCTYQGKJ-UHFFFAOYSA-N 253.330 3.576 0 50 CHAA C[C@@H](Cc1ccsc1)NC(=O)c1ccc2ccn(C)c2c1 97813795 PQTUYEIBAVLJGQ-LBPRGKRZSA-N 298.411 3.601 0 50 CHAA CC1(C)C[C@H]1C(=O)NCc1ccc(F)c(C(F)(F)F)c1 97436961 FYTOQJWROLNYCI-JTQLQIEISA-N 289.272 3.507 0 50 CHAA C[C@@H]1CCCc2ccccc2[C@@H]1Nc1ncccn1 170596136 AFSWDQXCLCDUHO-IUODEOHRSA-N 253.349 3.602 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cccc(C)c3F)C[C@@H]21 1704339920 QJCUKCAMKXCQOB-UWWQBHOKSA-N 291.410 3.507 0 50 CHAA CC[C@H](Oc1cccc(Cl)c1)C(=O)NC1CCCC1 13328200 ZCRXIVIIQIWUBM-AWEZNQCLSA-N 281.783 3.556 0 50 CHAA Cc1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1 14291431 MSEVUVOTJMRCKB-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA Cc1ccc2nc3c(c(N)c2c1)CCN3c1ccccc1 18149290 RMFDFWIUWQZPBH-UHFFFAOYSA-N 275.355 3.820 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(O)cc12 522722 LJJGRVZPZCEJHG-UHFFFAOYSA-N 281.311 3.717 0 50 CHAA Cc1cnnc(-c2cccc(OCC(C)C)c2)c1C 2100473503 NOCCVAQBDQQOPE-UHFFFAOYSA-N 256.349 3.795 0 50 CHAA Cc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1 129418 MTCUVYYQEOGLBP-UHFFFAOYSA-N 270.328 3.596 0 50 CHAA COc1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1 253435 CAULMPCRVFAFAN-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA CC(C)(C)[C@]1(O)c2ccccc2C(=O)N1c1ccccc1 396959 OYKCGSHHYMLTQC-GOSISDBHSA-N 281.355 3.538 0 50 CHAA Cc1c(C(=O)NCc2ccccc2F)oc2ccccc12 1052360 WXPUIELHLJLLEF-UHFFFAOYSA-N 283.302 3.810 0 50 CHAA COc1ccc(Cl)cc1N1Cc2ccccc2C1 2486696 NPGVEXFQYJJTHT-UHFFFAOYSA-N 259.736 3.869 0 50 CHAA COc1cccc(OCCCOc2ccc(F)cc2)c1 2904354 YIEUFBBALVYUAX-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA Cn1c(SCc2ccc(F)cc2Cl)nnc1C1CC1 6725628 GANPVXUPRFCILA-UHFFFAOYSA-N 297.786 3.777 0 50 CHAA CCOc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1 6741168 CAXIJYPHMGDYPB-QGZVFWFLSA-N 283.371 3.966 0 50 CHAA Cc1cccc(C)c1OCCCO[C@H]1CCCCO1 225827132 CTXWBOHTUYNJQN-HNNXBMFYSA-N 264.365 3.616 0 50 CHAA COCc1ccc(Oc2ccc(COC)cc2)cc1 1841183 BMWBYLGWPWDACF-UHFFFAOYSA-N 258.317 3.772 0 50 CHAA CCCc1nnc(S)n1-c1ccc(Cl)c(Cl)c1 6391351 DNSHPAZDSAOVRZ-UHFFFAOYSA-N 288.203 3.815 0 50 CHAA CC(C)N(C(=O)c1ccoc1)[C@H]1CCCc2cccnc21 253396502 AMDOAHPXIZFEAE-HNNXBMFYSA-N 284.359 3.603 0 50 CHAA C[C@@H](CCCC(C)(C)O)CCNCc1ccsc1 32561825 XDMUYYWDEGUVFO-ZDUSSCGKSA-N 269.454 3.805 0 50 CHAA O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21)C12CC3CC(CC(C3)C1)C2 244691013 JAZKDACWVNPJNO-SJTAYQDKSA-N 299.458 3.611 0 50 CHAA c1ccc(CN(C[C@H]2CCCOC2)C2CCCCC2)nc1 244626834 FTOANSYITFPJCQ-MRXNPFEDSA-N 288.435 3.643 0 50 CHAA CC(=O)c1ccc2c(c1C)N(C(C)=O)C(C)(C)C[C@H]2C 575473205 NEGPMIYRDYQNHW-SNVBAGLBSA-N 273.376 3.836 0 50 CHAA CCCCc1ncc(CNCC2(C)CCCCC2)[nH]1 952973871 KEBCPKUNNDMHPU-UHFFFAOYSA-N 263.429 3.812 0 50 CHAA CCC[C@@H](NC(=O)c1csc(C)n1)c1cccs1 952975280 DEHZGTJQNSCAMM-SNVBAGLBSA-N 280.418 3.784 0 50 CHAA Clc1ccc2ncn3nc(C4CCCCC4)nc3c2c1 170614820 NGRABCLHQSGZQL-UHFFFAOYSA-N 286.766 3.979 0 50 CHAA Cc1noc(C)c1[C@@H](C)CNC[C@H](C)c1ccccc1 194519890 PAFSCRLDADODMS-STQMWFEESA-N 272.392 3.788 0 50 CHAA FC(F)(F)[C@@H]1CC[C@@H](c2nc([C@@H]3CCCCO3)no2)C1 1616035895 BDRWFTINCWTXJA-BBBLOLIVSA-N 290.285 3.757 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C)cc1 28331 MWMXPURAIZURGW-DHZHZOJOSA-N 281.355 3.964 0 50 CHAA biogenic O=Cc1c(F)c(Br)cc(C(F)(F)F)c1F 259431574 CRWXNWOJTIFVLC-UHFFFAOYSA-N 288.997 3.559 0 50 CHAA Cc1ccccc1O[C@H](C)C(=O)Nc1cccc(F)c1 13325606 BLFLTKILJSBOPK-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA CC[C@H](C)N([C@H](C)CC)S(=O)(=O)c1ccc(C)cc1 17009073 PCHFKWZWBZLRHZ-OKILXGFUSA-N 283.437 3.583 0 50 CHAA COCOc1cccc(C(=O)c2ccc(Cl)cc2)c1 19087681 TUOYUPPWCASZBI-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA c1c[nH]c(-c2noc([C@@H]3CC[C@H]4CCCC[C@@H]4C3)n2)n1 328972866 AKTPWHDFKUUJFE-IJLUTSLNSA-N 272.352 3.534 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Br)cc1 1017031 WTGMYDSRFATLGF-GWCFXTLKSA-N 296.208 3.758 0 50 CHAA Cc1coc(C(=O)N2CCC[C@H]2c2ccccc2)c1 878053330 FPIWIVABVNBZET-AWEZNQCLSA-N 255.317 3.565 0 50 CHAA Cc1cncc(NC(=O)[C@@H](C)c2ccc(F)c(Cl)c2)c1 2325850375 WKONPBXMEMBLPH-JTQLQIEISA-N 292.741 3.925 0 50 CHAA CCN1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31 91107 KCLUBMVVJCKVBS-INIZCTEOSA-N 254.377 3.663 0 50 CHAA CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 101253 JKKPUSMYLQAMPT-UHFFFAOYSA-N 295.791 3.703 0 50 CHAA COc1ccc([C@@H]2OC(=O)c3ccccc3S2)cc1 122624 LDNYSHVCLQQWTK-OAHLLOKOSA-N 272.325 3.657 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 357392 AWUQSEUMFGWOOV-JKSUJKDBSA-N 251.329 3.737 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C)cc2C)cc1 1640126 LOLXKEWWJKVRSJ-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA O[C@]12CCCC[C@@H]1[C@H](c1cccc(C(F)(F)F)c1)NCC2 4031350 SSBAEOONJVCWQK-ILXRZTDVSA-N 299.336 3.661 0 50 CHAA CCc1n[nH]c(SCc2ccc(OCC(C)C)cc2)n1 6519456 NRIBYXIOCGUVEW-UHFFFAOYSA-N 291.420 3.694 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1 6699664 VTNLBNAWZLMLRK-ZDUSSCGKSA-N 284.359 3.968 0 50 CHAA Cc1ccccc1CC(=O)Nc1nc2c(s1)CCCC2 6725691 GGMOGRJXKSIHEQ-UHFFFAOYSA-N 286.400 3.512 0 50 CHAA CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)CC 55244192 AZMYCURKYLVDCQ-LLVKDONJSA-N 253.773 3.877 0 50 CHAA Cc1cc(C(=O)N(C)Cc2ccco2)c2cccc(C)c2n1 55270915 JTLCAWUFBIJYAY-UHFFFAOYSA-N 294.354 3.717 0 50 CHAA COc1c(F)cc(CN(C)[C@H](C)c2ccncc2)cc1F 215870129 FJPADCVXDQDJMN-LLVKDONJSA-N 292.329 3.561 0 50 CHAA C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)N[C@H]1CC[C@H](C)CC1 252515370 JBDXAQWWLGXLLM-LJIZCISZSA-N 281.440 3.665 0 50 CHAA CCOC(=O)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21 71772938 REWRFWDUBCAGBP-WBVHZDCISA-N 297.354 3.998 0 50 CHAA CCOc1ccccc1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 239046342 FNZYFOACEQKRGE-UMVBOHGHSA-N 275.392 3.640 0 50 CHAA CCCCCC[C@@H](C(=O)OCCC)N1CCCCC1 96026410 UKMOXTAAWNVKPN-HNNXBMFYSA-N 269.429 3.765 0 50 CHAA COC(=O)c1ccc(-c2ccc(F)cc2C)cc1F 97757323 NWJWFJKBDMRJNB-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA O=C(N[C@@H]1C[C@H]1C1CCCCC1)c1c(F)ccnc1Cl 1336756101 DRENOVVASAYEIX-CMPLNLGQSA-N 296.773 3.573 0 50 CHAA CCCNc1ccccc1NC(=O)[C@@H](C)C1CCOCC1 170611306 BZXXTNYKIVQPAV-ZDUSSCGKSA-N 290.407 3.510 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)c(C)c1 5060769 QDYDCPDRRQQNFH-UHFFFAOYSA-N 298.342 3.850 0 50 CHAA C[C@H](C(=O)N[C@H]1CCCc2ccccc21)c1cccc(O)c1 929201936 WBNNUDZKSLUCLD-UGSOOPFHSA-N 295.382 3.690 0 50 CHAA Cc1ccncc1-c1ccc(OC[C@@H]2C[N@]2CC2CC2)cc1 1875384905 JUZKUXSYHXMJQA-UWJYYQICSA-N 294.398 3.530 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)c1cccc(Cl)c1 1428365 NXTHHLFKRAPDFN-NSHDSACASA-N 271.747 3.931 0 50 CHAA Cc1cc(OCC(=O)Nc2cccc(F)c2)ccc1Cl 128441 BPWPSERNGXYYBU-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA CCC(=O)Nc1nc(-c2cc(C)ccc2C)cs1 151114 BJZLVGANCKWACX-UHFFFAOYSA-N 260.362 3.775 0 50 CHAA Cc1ccc(OCCC(=O)Nc2cc(C)ccc2F)cc1 318911 SQJNTUBVJUNJQO-UHFFFAOYSA-N 287.334 3.850 0 50 CHAA O=CNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 437687 BKVTZJMXNVXSLR-UHFFFAOYSA-N 280.154 3.829 0 50 CHAA Cc1ccc(C)c(Cn2c([C@H](C)O)nc3ccccc32)c1 572494 IIIKCEKPMUWIPM-AWEZNQCLSA-N 280.371 3.755 0 50 CHAA O=C(NC1CC1)[C@H](Sc1ccccc1)c1ccccc1 2748749 AHUBSUDLFWETFI-MRXNPFEDSA-N 283.396 3.799 0 50 CHAA COc1ccccc1OCCCOc1ccc(F)cc1 2904694 GMDZYUZMOWLWMF-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA O=C(CCN1CCCCC1)C12CC3CC(CC(C3)C1)C2 4006763 SQJMUKJHIWFEFN-UHFFFAOYSA-N 275.436 3.648 0 50 CHAA Cc1cc(C)c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1 100825047 SIQGKPGBLYKQBB-KKUMJFAQSA-N 257.377 3.987 0 50 CHAA in-vitro CC(=O)c1ccc(Oc2ncnc3ccsc23)c(C)c1 342962693 HYNVJTGXUZYECU-UHFFFAOYSA-N 284.340 3.995 0 50 CHAA CCCC(=O)c1cc(Cc2ccccc2)ccc1O 110161595 LMOUFPPGLGIAFM-UHFFFAOYSA-N 254.329 3.966 0 50 CHAA c1ccc(C(OC2CCNCC2)c2ccccc2)cc1 22056059 OQAOREVBRZVXDS-UHFFFAOYSA-N 267.372 3.545 0 50 CHAA in-vitro CC(C)C[C@@H]1CCCCCN1C(=O)c1ccn(C(C)C)n1 252533151 FZNJXSTVPCLUED-HNNXBMFYSA-N 291.439 3.895 0 50 CHAA CC(=O)c1cccc(NC(=O)COc2ccc(C)cc2C)c1 121433 GMAVFCJFDIWOTI-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA C[C@]12CC=C3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O 3811004 SONVSJYKHAWLHA-BQFCYCMXSA-N 268.356 3.727 0 50 CHAA biogenic CN(C)c1ccccc1-c1nc(Br)cs1 214466211 RZBCTJGIMDATJQ-UHFFFAOYSA-N 283.194 3.639 0 50 CHAA Cc1nn(C)cc1-c1cccc([C@@H](C)N2CCCC2)c1 426420278 VQBBKDNCOYJWOC-CQSZACIVSA-N 269.392 3.552 0 50 CHAA C[C@@H](c1ccc(-c2ncc(Cl)cn2)cc1)N1CCCC1 426491561 QXLXMGJYKZTYIX-LBPRGKRZSA-N 287.794 3.954 0 50 CHAA CC(C)c1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426358151 BDKPHZJWWBUVSE-UHFFFAOYSA-N 283.375 3.573 0 50 CHAA O=C(CC1CCOCC1)N1CC2(CCCC2)c2ccccc21 177668362 LBZOBEUNBGGBRW-UHFFFAOYSA-N 299.414 3.662 0 50 CHAA CC(=O)Nc1ccc(CN2CCC[C@@H]3CCCC[C@H]32)cc1 230136034 VXAOILQJGGWAGN-FUHWJXTLSA-N 286.419 3.800 0 50 CHAA CCOC(=O)c1csc(-c2cccc(Cl)c2)n1 44136715 HSOTXXRVHCFIHM-UHFFFAOYSA-N 267.737 3.640 0 50 CHAA in-vitro Clc1cccc(CN2CCC(N3CCCCC3)CC2)c1 212310 UOSMKTQSOOTMMY-UHFFFAOYSA-N 292.854 3.790 0 50 CHAA Cc1n[nH]c(C)c1CN[C@@H]1CCCCc2ccccc21 225479973 MUNOEHIQUHMUQD-QGZVFWFLSA-N 269.392 3.584 0 50 CHAA c1ccc2c(OCCN3CCCCC3)cccc2c1 4989725 NXWKJSRHEYFCMV-UHFFFAOYSA-N 255.361 3.705 0 50 CHAA Cc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1 5926411 WNUNABZQIBKHFZ-UHFFFAOYSA-N 297.383 3.646 0 50 CHAA Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2ccccc12 13746609 JDXQCVLAOZDROK-UHFFFAOYSA-N 299.355 3.722 0 50 CHAA c1ccc(OCCSc2nnc(-c3ccccc3)[nH]2)cc1 18227697 XPMHOKOEYGEESA-UHFFFAOYSA-N 297.383 3.643 0 50 CHAA CCCCOc1ccc(CN(C)CCN(CC)CC)cc1 19635135 VLGZCERXIKDULK-UHFFFAOYSA-N 292.467 3.639 0 50 CHAA CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)O 21297178 MQWDISMNBYOLAB-UHFFFAOYSA-N 297.442 3.911 0 50 CHAA in-vitro Oc1cccc(CN[C@@H]2CCC[C@@H]2c2ccccc2)c1F 1875318144 NMUDMYNDWVTKQI-HZPDHXFCSA-N 285.362 3.957 0 50 CHAA Fc1cc2c(c(-c3cncc4ccccc34)c1)OCC2 2325854471 FXWDVOHUNOVEDT-UHFFFAOYSA-N 265.287 3.976 0 50 CHAA CN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1 146640 MSMCEZCIFFFJKW-UHFFFAOYSA-N 274.751 3.658 0 50 CHAA Cc1ccnc(NC(=O)c2ccc(C(C)C)cc2)c1 306852 PCXMSTKRZIFIJD-UHFFFAOYSA-N 254.333 3.766 0 50 CHAA O=Cc1cn(CCOc2ccc(F)cc2)c2ccccc12 336394 LZDGENIAAFJSHO-UHFFFAOYSA-N 283.302 3.672 0 50 CHAA Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1 421897 UAXALMYFSXJXSD-UHFFFAOYSA-N 283.356 3.732 0 50 CHAA Cc1ccc(C(=O)NCc2ccc(Cl)cc2)c(C)c1 514670 FIFREKFQCMEUJK-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA Cc1ccc(-c2cc(C(=O)NCc3cccs3)no2)cc1 815088 GKQABTLRUGGLMW-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA aggregator COCc1nc2ccccc2n1CCCOc1ccccc1 1926905 KQJWQKYXWDGTAF-UHFFFAOYSA-N 296.370 3.652 0 50 CHAA O=C(Nc1ccccc1)c1ccccc1C(F)(F)F 2168844 ZKPGLQPSAPAFAP-UHFFFAOYSA-N 265.234 3.958 0 50 CHAA in-vitro CCCCOc1ccc2c(C)c(CC)c(=O)oc2c1 2949899 JNDOCQWXHKJQSZ-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C)nc1 6714732 YUHKCWWSTZNEJH-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA Clc1ccccc1-c1ccc(CNC[C@@H]2CCCO2)o1 6746084 FCTMGISVRDPTGY-LBPRGKRZSA-N 291.778 3.869 0 50 CHAA COc1ccc([C@@H](C)[C@@H](C)NCc2ccccc2)cc1 309882482 KAEJVAARGKLQPM-LSDHHAIUSA-N 269.388 3.977 0 50 CHAA CCN(C(=O)Cc1ccc(F)cc1)C1CCCCC1 860497 JNIYUSIIRXWZLB-UHFFFAOYSA-N 263.356 3.549 0 50 CHAA CCc1cc(NCc2cccc(SC)c2)n2nccc2n1 72170434 GKIITWIMYIBAPL-UHFFFAOYSA-N 298.415 3.626 0 50 CHAA C(=C/[C@@H]1CCCN1CCCn1ccnc1)\c1cccs1 375179871 YQXZBPDMABRMBR-LFAOLKIESA-N 287.432 3.513 0 50 CHAA CC(C)(C)OC(=O)N1CCC(=Cc2cccc(O)c2)CC1 40449962 MNSYEWZEZPNKJN-UHFFFAOYSA-N 289.375 3.807 0 50 CHAA Clc1ccc(CN2CC3(CCOCC3)[C@@H]2C2CC2)s1 293532986 CAQVZDHUMQUCHE-AWEZNQCLSA-N 297.851 3.793 0 50 CHAA COCc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 97447031 KZNJMLNXHFNUFL-UHFFFAOYSA-N 256.349 3.588 0 50 CHAA C[C@@H]1[C@@H](n2cnc3cc(C(=O)O)ccc32)CCC[C@H]1C 242538761 JFJGSDXMDSYRFY-SUNKGSAMSA-N 272.348 3.732 0 50 CHAA C[C@H](c1cccnc1)n1ccnc1-c1cccs1 1940195946 XNBAQRZSAXLCCZ-LLVKDONJSA-N 255.346 3.616 0 50 CHAA O=Cc1ccc(-c2cc(Cl)ccc2C(=O)O)cc1 65349760 XFSIDDHHIXPRNR-UHFFFAOYSA-N 260.676 3.518 0 50 CHAA in-vitro COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1 85476719 HFGVMPXCMVSOFF-UHFFFAOYSA-N 253.223 3.776 0 50 CHAA in-vitro c1coc(Cn2c(SCC3CCC3)nnc2C2CC2)c1 170000052 DRDQOVSTXGXIJQ-UHFFFAOYSA-N 289.404 3.689 0 50 CHAA CCc1cc(N2C[C@@H](c3ccc(C)cc3)C[C@H]2C)ncn1 683758248 FFWNHJOGNQFUAT-ZBFHGGJFSA-N 281.403 3.730 0 50 CHAA c1ccc(CC2CCN(Cc3ccncc3)CC2)cc1 757018 GJYPLRGRRZZXHF-UHFFFAOYSA-N 266.388 3.536 0 50 CHAA CCCC[C@@H]1CN(c2ccncc2)C[C@H](C(C)C)O1 1529181351 MWHDZMGOSAJOBV-HZPDHXFCSA-N 262.397 3.502 0 50 CHAA CC[C@]12C[C@@H]1CN(Cc1ccc3cc(O)ccc3c1)C2 1775983741 ABCMPJWRMPCHCJ-SJLPKXTDSA-N 267.372 3.777 0 50 CHAA CC[C@@]12C[C@H]1CN(C(=O)Cc1coc3cc(C)cc(C)c13)C2 1772805938 VZYCSGZDXGJRAI-KXBFYZLASA-N 297.398 3.851 0 50 CHAA C[C@H](NC(=O)c1cccnc1)c1ccc(C(C)(C)C)cc1 12383689 LSLGWWNUFWWYPC-ZDUSSCGKSA-N 282.387 3.870 0 50 CHAA O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)c1cccs1 14808155 PGLWXILEHVBBGX-LLVKDONJSA-N 286.274 3.983 0 50 CHAA FC(F)Oc1ccc(Br)c2cc[nH]c12 169725922 UUUSZIQSDQTTHL-UHFFFAOYSA-N 262.053 3.532 0 50 CHAA Cc1ccn2c(/C=C/C(=O)O)c(-c3ccc(F)cc3)nc2c1 2599593 TULQDWPLGAOFRM-VOTSOKGWSA-N 296.301 3.547 0 50 CHAA O=C1S/C(=C/c2ccc(O)cc2)C(=O)N1c1ccccc1 13841693 IXAZKCSHTIIWNJ-GXDHUFHOSA-N 297.335 3.633 0 50 CHAA CC(C)c1ocnc1-c1nc(C2(c3ccccc3)CC2)no1 1875304606 PIDHFQYJAWKRKG-UHFFFAOYSA-N 295.342 3.928 0 50 CHAA COc1cc(NCCCc2ccccc2)cc(OC)c1 20046133 RIKJHURCTZXMHD-UHFFFAOYSA-N 271.360 3.749 0 50 CHAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)nc1 36080 DCLGMJRAUXDUCG-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA FCc1ccc(Br)cc1Br 201498276 SZJGAKHDLQYBRC-UHFFFAOYSA-N 267.923 3.681 0 50 CHAA C[C@](O)(CNCc1ccc2c(c1)CCCC2)[C@@H]1CC=CCC1 2325842235 SBDGSHDGVOTRKG-UXHICEINSA-N 299.458 3.762 0 50 CHAA Cc1c[nH]c2nccc(-c3ccc(C(F)F)nc3)c12 2325873396 FZFKIJUJPOTOAY-UHFFFAOYSA-N 259.259 3.871 0 50 CHAA COCCCCC(=O)N(C)[C@H](C)c1ccccc1Cl 121029848 CSHRTXUVRLLENJ-GFCCVEGCSA-N 283.799 3.676 0 50 CHAA Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccccc2)c1 30691 FCMJKHWULBTGQQ-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA CCOc1ccccc1C(=O)N[C@@H](C)CCc1ccccc1 318183 KTIOZUMYZKHZJU-HNNXBMFYSA-N 297.398 3.836 0 50 CHAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc2ccccc12 341410 IJHXQOHCEWIYQS-HUUCEWRRSA-N 297.354 3.669 0 50 CHAA Clc1cccc(N2CCN(C[C@@H]3CC=CCC3)CC2)c1 753463 KFKMYTIGQRGQPI-OAHLLOKOSA-N 290.838 3.818 0 50 CHAA COC(=O)c1cc(Br)cc(C(C)(C)C)c1 2513872 XKPPDPWHRHLELX-UHFFFAOYSA-N 271.154 3.533 0 50 CHAA CN(CC(=O)Nc1ccc(Cl)cc1)C1CCCCC1 4976654 KZPYNAAHAXETPZ-UHFFFAOYSA-N 280.799 3.543 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)Cc2cccs2)c1 6730875 VZQHEFVGTZRHSI-CYBMUJFWSA-N 273.401 3.785 0 50 CHAA Cc1ccc(-c2nnc(N(C)c3ccccc3)n2C)s1 225687387 MVCYVLSTRGUFKF-UHFFFAOYSA-N 284.388 3.620 0 50 CHAA CN(C(=O)c1cc2ccccc2o1)C1Cc2ccccc2C1 55627887 JSXUFEUCMKFZQU-UHFFFAOYSA-N 291.350 3.672 0 50 CHAA CC(C)N(CCc1ccccc1)C(=O)[C@H]1CC=CCC1 67878546 JXGQEMAIIFHHDA-KRWDZBQOSA-N 271.404 3.822 0 50 CHAA O=Cc1cc2ccc(OC(F)(F)F)cc2nc1Cl 306146049 PVACEIOQUUWABM-UHFFFAOYSA-N 275.613 3.599 0 50 CHAA O=C(CCc1ccccc1)[C@@H]1CCCN(Cc2ccco2)C1 72411276 DTGDSCGZFTURSC-QGZVFWFLSA-N 297.398 3.694 0 50 CHAA OCCCCCN1C[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 367252903 PKYVCGZVJVJMNW-SZMVWBNQSA-N 273.420 3.622 0 50 CHAA CCc1ccc(-c2nccn2Cc2sc(C)nc2C)nc1 77524115 GMERXUBOORNLLY-UHFFFAOYSA-N 298.415 3.629 0 50 CHAA COc1c(C(=O)Nc2ccccn2)sc2ccccc12 45068727 RWUHLCAKHGTQIT-UHFFFAOYSA-N 284.340 3.557 0 50 CHAA c1ccc(O[C@H]2CCCN[C@H]2c2ccccc2)cc1 96027214 NMSLARHWBMBDOA-IRXDYDNUSA-N 253.345 3.559 0 50 CHAA Cc1[nH]c(C(=O)O)cc1-c1ccc([C@H](C)N2CCCC2)cc1 534586664 PPNRHOVFXAPUFW-ZDUSSCGKSA-N 298.386 3.845 0 50 CHAA O=C(Nc1ccccc1C1CC1)N1C[C@H]2CC[C@H]1C2 299777333 KKIJXNVOYNXHKV-AAEUAGOBSA-N 256.349 3.580 0 50 CHAA CC[C@@H]1C=CCN1Cc1ccc(CN2CCCCC2)s1 952868188 CVVZPOPUYKYPKB-OAHLLOKOSA-N 290.476 3.884 0 50 CHAA Cc1cccc(NC(=O)COc2ccc(F)c(Cl)c2)c1 5616918 LTEUYMRHRMREPA-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA Cc1cnc(NC(=O)[C@H](C)Oc2ccccc2Cl)s1 13330305 QLPMKKMVGXXOKB-VIFPVBQESA-N 296.779 3.511 0 50 CHAA C[C@@H]1CCC[C@@H](N2CCN(Cc3ccccc3F)CC2)C1 19842425 YQJPGSDHPPYAJK-NVXWUHKLSA-N 290.426 3.522 0 50 CHAA O=C(c1ccccc1)c1ccccc1C(F)(F)F 156502 JXIWJBWMQXDALU-UHFFFAOYSA-N 250.219 3.936 0 50 CHAA in-vitro c1ccc2cc(NCn3nnc4ccccc43)ccc2c1 242144 BULIYNSZVODELS-UHFFFAOYSA-N 274.327 3.654 0 50 CHAA in-vitro CC[C@H](NC(=O)c1[nH]c2c(c1C)CCCC2)[C@H]1CC1(C)C 1875357249 YJMYULJXIJHWON-KGLIPLIRSA-N 288.435 3.756 0 50 CHAA Cc1ccc2sc(N3CC(F)(c4cccnc4)C3)nc2c1 2325855199 MFNDYPBDADBKDI-UHFFFAOYSA-N 299.374 3.685 0 50 CHAA CCN(CC)c1ncnc2sc3c(c12)CC[C@@H](C)C3 144754 PSYYAQYTAHDOOV-SNVBAGLBSA-N 275.421 3.662 0 50 CHAA Cc1cccc2c1S[C@H]1CCCC[C@H]1OC(=O)N2 269061 WDJHSLNMSZQCRD-NEPJUHHUSA-N 263.362 3.960 0 50 CHAA CC1(C)CC[C@](CCN2CCCC2)(c2ccccc2)CO1 341240 NMVDSCNOGAKXCC-LJQANCHMSA-N 287.447 3.999 0 50 CHAA O=C(NCCc1ccccc1)c1cccc2ccccc12 343839 RKZFDDKTKLBRSU-UHFFFAOYSA-N 275.351 3.812 0 50 CHAA CC[C@]1(C)C[C@](CC(=O)O)(c2ccc(C)cc2)CCO1 367118 JIZLCLRKAOQRQP-SJORKVTESA-N 276.376 3.687 0 50 CHAA biogenic COc1ccc(C=O)cc1COc1ccc(F)c(Cl)c1 373469 VQWQSTGVJDBHFF-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA CC(=O)c1ccc(-c2ccc(C(C)=O)s2)s1 1737434 DZBDNNDXPKNUGF-UHFFFAOYSA-N 250.344 3.882 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccncc1 4757533 GNHIFHKOLFXIPL-UHFFFAOYSA-N 270.376 3.627 0 50 CHAA CCOC(=O)c1sc(-c2ccc(CC)cc2)nc1C 7952266 VRHCKBIBFDYJKC-UHFFFAOYSA-N 275.373 3.858 0 50 CHAA Cc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2 100653627 SWZNDZTVCBHPRH-KRWDZBQOSA-N 288.354 3.643 0 50 CHAA CCc1nc(C)cc(-c2c(Cl)cccc2OC)n1 67884863 UFNMGVAKVUTEPD-UHFFFAOYSA-N 262.740 3.676 0 50 CHAA CC1=C[C@H](C)C2(COC3(CCCC3)OC2)[C@@H](C)C1 439664 CVRCHHRUSASDOO-KBPBESRZSA-N 250.382 3.912 0 50 CHAA biogenic Cc1cccnc1NC(=O)N[C@@H](Cc1ccccc1)C1CC1 172344064 HESVXTLQSHXUGE-INIZCTEOSA-N 295.386 3.533 0 50 CHAA CO[C@@H]1CCCN(Cc2cccc(OC3CCCC3)c2)C1 509149196 CLUYUUIKWWHKGO-GOSISDBHSA-N 289.419 3.619 0 50 CHAA CCC(=O)CCCN(CC)Cc1c(F)cccc1F 253427071 CVBKDIROYDTMMD-UHFFFAOYSA-N 269.335 3.546 0 50 CHAA CO[C@H]1CCCN(Cc2cccc(OC3CCCC3)c2)C1 509149198 CLUYUUIKWWHKGO-SFHVURJKSA-N 289.419 3.619 0 50 CHAA COC[C@@H]1CCCCN1Cc1ccc(C)c2ncccc12 215304089 ZASZNJHLLQPCPH-INIZCTEOSA-N 284.403 3.544 0 50 CHAA O=C([C@@H]1CC12CCCCC2)N1CCc2ccsc2C1 334306085 DFAKWDBAPWLJIT-ZDUSSCGKSA-N 275.417 3.603 0 50 CHAA CCc1cnc(C)nc1-c1ccccc1OC(C)C 426544572 XONMCEPGNFXVPU-UHFFFAOYSA-N 256.349 3.802 0 50 CHAA CCCc1nc(-c2noc(C3CCCCC3)n2)co1 289028448 GCPFZUHHDRUGNR-UHFFFAOYSA-N 261.325 3.725 0 50 CHAA CC(C)C1(CNC(=O)c2c(Cl)cncc2Cl)CC1 294791299 ANFNQKVOCBFJAX-UHFFFAOYSA-N 287.190 3.554 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C[C@H](O)C[C@@H]12 199412666 SLNMIOMHGWEGBR-HBRVENNYSA-N 286.415 3.912 0 50 CHAA CC(=O)O[C@@]1(c2ccccc2)CCN(C(C)(C)C)C[C@H]1C 230209331 RJPQYHOYVZTHMX-KDOFPFPSSA-N 289.419 3.585 0 50 CHAA CC[C@H]1CCCN1C(=O)Nc1ccc(F)c(C)c1 97694825 YGIOWXYZBBNKEN-LBPRGKRZSA-N 250.317 3.540 0 50 CHAA Fc1cc2sc(Cl)nc2cc1Br 261507262 GXGNSXRGBXCRSI-UHFFFAOYSA-N 266.522 3.851 0 50 CHAA O=C(Nc1ccccc1)N1CCC[C@@H]1c1ccco1 15837776 FWZNUVLRBVIOFV-CYBMUJFWSA-N 256.305 3.649 0 50 CHAA CN(C)c1nnc(SC2CCC(C)(C)CC2)s1 170600473 YFEGCRUDZGQODP-UHFFFAOYSA-N 271.455 3.665 0 50 CHAA CCN(CC)C(=O)c1ccc(-c2ccccc2)cc1 292580 JDYNDIYPHHIEGW-UHFFFAOYSA-N 253.345 3.836 0 50 CHAA Cc1ccsc1CN(CCn1cc(Cl)cn1)C1CC1 1506417157 LFSDPIKVZWYUMX-UHFFFAOYSA-N 295.839 3.571 0 50 CHAA CCCC[C@H](c1cccnc1)N(C)Cc1nnc(C)s1 1506413213 INNWMGFKIDAVFG-CQSZACIVSA-N 290.436 3.605 0 50 CHAA Clc1ccc(OCCCN2CCCCC2)cc1 2880373 CBCQAEIRNSCPRP-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA CC[C@H](C)Cc1nc([C@H]2CC[C@H](N)CC2)n(C(C)(C)C)n1 2100545662 ZUNCDDDHLOMQGE-IHRRRGAJSA-N 292.471 3.607 0 50 CHAA c1ccc(Nc2ccccc2Nc2ccccn2)nc1 63328 SOKRFGDZIFVBTM-UHFFFAOYSA-N 262.316 3.964 0 50 CHAA COc1ccccc1CNC(=O)C[C@@H](C)c1ccccc1 73907 DPAUKNOBGJKDOA-CQSZACIVSA-N 283.371 3.505 0 50 CHAA Brc1ccc(-c2nc(-c3cccs3)no2)o1 118399 QZEKTENCKUWNLL-UHFFFAOYSA-N 297.133 3.821 0 50 CHAA Cc1cc(Cl)ccc1NS(=O)(=O)c1cccs1 170185 GBIGZDOOXKHBGD-UHFFFAOYSA-N 287.793 3.511 0 50 CHAA COc1cccc(F)c1C(=O)Nc1cccc(Cl)c1 409501 JGCSYBRTBUETQM-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA Cc1ccc(-c2noc(Cc3ccccc3)n2)cc1 859300 JODCKKFDYVPPJE-UHFFFAOYSA-N 250.301 3.636 0 50 CHAA CCCCC(=O)Nc1cc(C)c(Cl)cc1OC 1777588 XQHWTHIMYFYYRM-UHFFFAOYSA-N 255.745 3.786 0 50 CHAA Cc1ccc([C@H](OCCN(C)C)c2ccccc2C)cc1 1999765 BYKJZUIFODXLEW-IBGZPJMESA-N 283.415 3.971 0 50 CHAA OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 2386694 YCVFDTRUBSFXSA-UHFFFAOYSA-N 252.235 3.865 0 50 CHAA O=C1C=CC(=O)N1c1ccc2c3c(cccc13)-c1ccccc1-2 2584368 TUISHUGHCOJZCP-UHFFFAOYSA-N 297.313 3.917 0 50 CHAA CN(C)Cc1ccc(-c2ccc(C3CC3)cc2)c(CO)c1 2356152333 ZEBUAYYLBRKXKU-UHFFFAOYSA-N 281.399 3.785 0 50 CHAA CC[C@H](C)NCCOCCSc1ccc(Cl)cc1 2822062 KCNTUDCFSRPKPU-LBPRGKRZSA-N 287.856 3.837 0 50 CHAA O=C(Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2 3997244 RIRIZBNSIWAXNX-UHFFFAOYSA-N 273.351 3.981 0 50 CHAA CC(C)c1ccc(OC[C@@H](C)NC(=O)c2ccco2)cc1 4269646 ZGVLIRPUUSDGEV-CYBMUJFWSA-N 287.359 3.600 0 50 CHAA CCc1c(C(=O)N(CC)Cc2ccncc2)csc1C 6713987 VZFHRVBZFWNXKJ-UHFFFAOYSA-N 288.416 3.676 0 50 CHAA CCc1ccc(CCC(=O)N2CCc3ccccc32)cc1 10365038 MSPSYZDJPQHYIX-UHFFFAOYSA-N 279.383 3.771 0 50 CHAA CC(C)(O)c1nc2ccccc2n1CCCc1ccccc1 8785943 GOHZWARDTXPWBJ-UHFFFAOYSA-N 294.398 3.897 0 50 CHAA CCc1ccccc1NC(=O)CN(C)C[C@@H](C)CC(C)C 225626136 DHUUFUYVSXATHV-HNNXBMFYSA-N 290.451 3.802 0 50 CHAA CC(C)n1cc(NC(=O)C[C@H]2CCc3ccccc32)cn1 115214442 IRGBMZLUEMIZSX-CQSZACIVSA-N 283.375 3.523 0 50 CHAA O=C(Nc1ccc(-c2ncc[nH]2)cc1)[C@H]1CC12CCCC2 329990820 JIHCJFPKADYHQL-CQSZACIVSA-N 281.359 3.596 0 50 CHAA C[C@]12c3ccccc3CCN1C(=O)OC21CCCCC1 139850 AKOAUEGLJSCRQR-MRXNPFEDSA-N 271.360 3.613 0 50 CHAA CO[C@H](C)C(=O)N(C1CCCC1)[C@H](C)c1ccccc1 328595376 SOVVWABKADNPLR-ZIAGYGMSSA-N 275.392 3.554 0 50 CHAA Clc1cc(Cl)cc(-c2ccc(-n3cnnc3)nc2)c1 426701790 YRUIAAYPLSCTHJ-UHFFFAOYSA-N 291.141 3.636 0 50 CHAA CCCc1cnc(-c2cccc([C@H](C)OC)c2)nc1 426596448 HAIOHDMNPXSTHB-LBPRGKRZSA-N 256.349 3.804 0 50 CHAA Cc1nnc(-c2ccccc2C[C@H]2CCCCO2)s1 91694423 JCNNUTWMOTXEPC-CYBMUJFWSA-N 274.389 3.625 0 50 CHAA CCCC[C@H](C)C(=O)N1Cc2cnn(-c3ccccc3)c2C1 294414795 NAPZCVBGQQZTGW-AWEZNQCLSA-N 297.402 3.541 0 50 CHAA Cc1cnn(CCCN2CCC[C@H]2c2ccc(F)cc2)c1 244874500 XCKCJTDIQRMMGS-KRWDZBQOSA-N 287.382 3.558 0 50 CHAA CN(c1nnc(C(F)F)o1)[C@H]1CCC[C@H]1c1ccccc1 298856637 JGILGTCNPVVVFK-RYUDHWBXSA-N 293.317 3.780 0 50 CHAA CCc1ccc(CN2CCC[C@H](c3[nH]ncc3CC)C2)o1 299772620 AGKBCSPILYUEJH-AWEZNQCLSA-N 287.407 3.507 0 50 CHAA Cc1cc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2o1 825307225 JOVFBEVXUUBOCB-UHFFFAOYSA-N 295.294 3.722 0 50 CHAA C[Si](C)(C)CN(Cc1ccccc1)[C@H]1CCCC[C@@H]1N 685965962 CPYLMAUPYBSKIC-IRXDYDNUSA-N 290.527 3.636 0 50 CHAA C[C@@H]1COCC[C@@H]1c1nc(-c2ccccc2Cl)no1 194895417 VNUBKHVKUDADAI-ZJUUUORDSA-N 278.739 3.530 0 50 CHAA C[C@@H](CNc1ccnc(C2CC2)n1)c1nc2ccccc2o1 747226428 HZRFNHIUMCRQMG-NSHDSACASA-N 294.358 3.711 0 50 CHAA COC(=O)NCCC(c1ccccc1)c1ccccc1 375302 XYUDYANMAIPTEC-UHFFFAOYSA-N 269.344 3.565 0 50 CHAA C[C@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1 474037 STUCBNRKSRALGB-PMDBQALLSA-N 263.768 3.754 0 50 CHAA Cc1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1 5687256 XSXDKUAJMHOYCY-UHFFFAOYSA-N 297.383 3.602 0 50 CHAA O=C1CC(/C=C/c2ccccc2)=Nc2ccccc2N1 6257869 YXOTZFPASAWCAO-ZHACJKMWSA-N 262.312 3.815 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1ccc(N)cc1 482331 CGVIKZPBYMTMAZ-UHFFFAOYSA-N 268.360 3.646 0 50 CHAA CC(C)Cn1nccc1NC(=O)c1occc1C(C)C 240412821 FOAJGHNWDDFVBU-UHFFFAOYSA-N 275.352 3.508 0 50 CHAA COC(=O)[C@@](C)(O)c1cccc(-c2ccc(C(C)C)cc2)c1 1875354616 YLOLAQFITVIFFS-IBGZPJMESA-N 298.382 3.858 0 50 CHAA CC(C)c1cncc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1 1875310619 VZOHOSWTRAJRNS-MRXNPFEDSA-N 294.398 3.835 0 50 CHAA C[C@H]1CCC[C@H](NC(=O)c2ccccc2Cl)C1 390009 DZMPVDVUFAHUEK-QWRGUYRKSA-N 251.757 3.649 0 50 CHAA Cc1cc(C)c(C)c(OCC(=O)N[C@@H](C)c2ccccc2)c1 462201 IABHDUCSIGQRCE-INIZCTEOSA-N 297.398 3.868 0 50 CHAA CCOC(=O)c1cnc2cc(C)cc(C)c2c1Cl 1391838 VTIBBHSQWPMQAQ-UHFFFAOYSA-N 263.724 3.682 0 50 CHAA CCOC(=O)CC1c2ccccc2-c2ccccc21 2382618 KSSIOELMUJKEML-UHFFFAOYSA-N 252.313 3.752 0 50 CHAA Cc1ccc(-c2ocnc2Cc2ccccc2)nc1 2356141767 OWQIMHRGBQNJIV-UHFFFAOYSA-N 250.301 3.636 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)C1CCCCC1 2873680 CJVSMQUQSJMRCR-MRXNPFEDSA-N 259.393 3.704 0 50 CHAA CCOc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 3524092 WZHGHLYJWXJGDH-AWEZNQCLSA-N 299.370 3.800 0 50 CHAA CCOc1ccc(-c2nc(-c3ccccc3)no2)cc1 4810935 FTALHKPQPYNDPQ-UHFFFAOYSA-N 266.300 3.802 0 50 CHAA CCN(C(=O)c1ccc2c(c1)CCC2)[C@@H](C)c1cccnc1 115227714 WNINVPGFIJTTLM-AWEZNQCLSA-N 294.398 3.794 0 50 CHAA C[C@@H]1CN(C)[C@@H](c2ccccc2)C[C@]1(O)c1ccccc1 103218656 NVRHPKDNICAHBX-ATZDWAIDSA-N 281.399 3.587 0 50 CHAA CC(=O)c1cc(CN2CCC[C@H]2c2ccccn2)cs1 65404676 CNPGIGISNUTMOQ-HNNXBMFYSA-N 286.400 3.683 0 50 CHAA Cc1cc(Cl)c2cc(Br)ccc2n1 290659 OCNREXWJWVKEEB-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA biogenic,in-vitro O=C(C1CC1)N(Cc1ccccc1)Cc1ccccc1 474608 ZWFQBJBGRRMBBZ-UHFFFAOYSA-N 265.356 3.625 0 50 CHAA CCN(Cc1ccncc1)Cc1cc2ccccc2[nH]1 215101299 KQIOBGPKUZRVTO-UHFFFAOYSA-N 265.360 3.585 0 50 CHAA CC[C@H](NC)c1ccc(-c2cc(NC)nc3[nH]ccc23)cc1 72166873 VIUIQXQNEBVCNR-INIZCTEOSA-N 294.402 3.942 0 50 CHAA Brc1cccc(COC2CCCC2)c1 49600861 OQIINGGDWDBKDX-UHFFFAOYSA-N 255.155 3.908 0 50 CHAA Cc1ncsc1C(=O)N(C)[C@H]1CCCc2ccccc21 46753422 KMNDUWZXOUMVDX-AWEZNQCLSA-N 286.400 3.601 0 50 CHAA CCOC(=O)/C=C/CCCCCCO[C@H]1CCCCO1 43764005 AXXTXZDFSADIJE-AYAUWGRQSA-N 284.396 3.599 0 50 CHAA CCCCc1ccc(-c2cnn3cccnc23)cc1 426432051 SKNZVMWIUJEMKZ-UHFFFAOYSA-N 251.333 3.739 0 50 CHAA COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O 145369034 GCQVVLKDJOMDOY-UHFFFAOYSA-N 289.331 3.554 0 50 CHAA CCCCn1c[n+](Cc2ccc(F)cc2)c2ccccc21 252489110 JFPMAJVMWKLFRD-UHFFFAOYSA-N 283.370 3.916 0 50 CHAA COc1ccccc1OCC(=O)c1ccc(C)c(C)c1 476194 LVVWMYXMPDSXPM-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA C[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1433095 PFVWEAYXWZFSSK-YFKPBYRVSA-N 257.177 3.744 0 50 CHAA in-vitro c1cc(C2CCCCC2)ccc1-c1cnc2nonc2n1 1848444206 WCHQLPPTQDPOCQ-UHFFFAOYSA-N 280.331 3.728 0 50 CHAA C[C@@H]1CC[C@@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 2325772709 SVXHIKVMOIVFTM-MLGOLLRUSA-N 278.359 3.854 0 50 CHAA COc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1 64765 UXSWVZUYPHGYTB-UHFFFAOYSA-N 295.791 3.799 0 50 CHAA Cc1ccc(C(=O)NC(=S)Nc2c(C)cccc2C)cc1 309390 SXZRTQBSNPPALL-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA COc1cccc(NC(=O)c2ccc(C)c(Cl)c2)c1 859598 KYHHURUAMMUDOY-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA Cc1sc(N)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2597436 BGFPACGIVOJWHF-UHFFFAOYSA-N 274.389 3.528 0 50 CHAA Cc1nn(C)c2nc(-c3ccco3)cc(C(F)(F)F)c12 2740931 OTLZOWXVBUSXRP-UHFFFAOYSA-N 281.237 3.556 0 50 CHAA CCCCNCCCOc1ccc(Cl)c(C)c1 2900887 CYKMRVAVUSQMRJ-UHFFFAOYSA-N 255.789 3.807 0 50 CHAA Cc1cccc(C)c1OCCCCCN1CCCC1 3106131 OTKPZAHQPBHBAM-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA CCOC(=O)[C@@H]1CCCN(Cc2cccc3ccccc23)C1 4834103 SJCRQQDKUWTIJP-QGZVFWFLSA-N 297.398 3.615 0 50 CHAA COc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1 4839725 MZBHJWBXISYYMS-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA Cc1cccc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 101708660 UQOHXOZETQDWMQ-HOSILWTGSA-N 257.377 3.550 0 50 CHAA CCC(CC)n1ncc(C)c1NC(=O)c1ncccc1C 55360193 PKWDWFRTJCLVIX-UHFFFAOYSA-N 286.379 3.508 0 50 CHAA Cc1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1 10371868 XYEXCTUOVVILHY-UHFFFAOYSA-N 294.398 3.843 0 50 CHAA CC(C)C[C@@H](NC1CCSCC1)c1cccnc1 65404554 CVFOITXKLYQVFZ-OAHLLOKOSA-N 264.438 3.654 0 50 CHAA C[C@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 124085303 BXPLVMYBFSKQHM-OXJKWZBOSA-N 291.341 3.696 0 50 CHAA Cc1c(-c2nccn2CCn2ccnc2)oc2ccccc12 67867282 CMNVDJZITMUWLW-UHFFFAOYSA-N 292.342 3.501 0 50 CHAA Cc1cccc(N(C)C(=S)Nc2ccccc2)c1 71771114 ZGRGSAGLXWSIHT-UHFFFAOYSA-N 256.374 3.828 0 50 CHAA COC[C@H]1CCN(Cc2[nH]c3ccc(Cl)cc3c2C)C1 215423791 INGUVOILEFOGRI-LBPRGKRZSA-N 292.810 3.598 0 50 CHAA O=C(O)CCCCC(=O)N1CCC[C@H]1CC1CCCCC1 263347162 ZJKWZBYWSYJOMT-HNNXBMFYSA-N 295.423 3.593 0 50 CHAA CC(C)(C)OC(=O)[C@H](c1ccccc1)N1CCCCC1 96026415 ZVVPXXIGFUUHNP-HNNXBMFYSA-N 275.392 3.555 0 50 CHAA Cc1cncc([C@@H](C)NCc2ccc(OC(C)(C)C)nc2)c1 184479652 WPOIZNVERFEMEF-CQSZACIVSA-N 299.418 3.813 0 50 CHAA CCc1cccnc1NC(=O)c1cccc2c1OCC2(C)C 279687640 BHMMETLDWDFXDU-UHFFFAOYSA-N 296.370 3.566 0 50 CHAA COc1ccc2c(c1)CCC[C@H]2Nc1nc(C)cc(C)n1 621265199 JLVBMWMZSBCJBF-MRXNPFEDSA-N 283.375 3.592 0 50 CHAA CC[C@@H](Nc1nc(C(C)C)no1)c1nc(C)cs1 170633607 XAQYJVRTACZZLM-SECBINFHSA-N 266.370 3.521 0 50 CHAA CC(=O)Nc1cccc(NC(=O)Nc2ccsc2)c1C 191080657 XQDDOQUOCTXGHI-UHFFFAOYSA-N 289.360 3.659 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2C)cc1 439272 RVVZPPWBDPYYAE-UHFFFAOYSA-N 256.305 3.648 0 50 CHAA CC(C)SCCN(C)Cc1ccc2ncccc2c1 1506405062 KROJVQPDKSPJPI-UHFFFAOYSA-N 274.433 3.808 0 50 CHAA CC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 1512512 GPZLRJQDHGFKGC-UHFFFAOYSA-N 250.301 3.537 0 50 CHAA CC(C)(C)OC(=O)n1cc(CO)c2c(Cl)cccc21 2563730 HUSIAONIRALTNE-UHFFFAOYSA-N 281.739 3.570 0 50 CHAA in-vitro CCc1cc(O)ccc1-c1n[nH]c2cccc(C)c12 1772815309 GHBKFFAGHTTWCL-UHFFFAOYSA-N 252.317 3.806 0 50 CHAA CCN(CC)CCOc1c(C)cc(Cl)cc1C 5004107 LJOBMTSTDYHGSY-UHFFFAOYSA-N 255.789 3.677 0 50 CHAA CCCc1ncc(-c2cc3ccccc3nc2OC)[nH]1 1875246010 XBXXAOCTFBPQCB-UHFFFAOYSA-N 267.332 3.586 0 50 CHAA Cc1ccoc1C(=O)Nc1ccc2ccccc2c1 50236 PMWZOEUCNNFFKC-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA CC(C)(CCNc1ccccc1-n1nccn1)C1CC1 2325823933 JCDLECHQAMXUBW-UHFFFAOYSA-N 270.380 3.506 0 50 CHAA CN(C(=O)c1ccc(Br)cc1)c1ccccc1 29216 XOSDDMWRQAMQII-UHFFFAOYSA-N 290.160 3.726 0 50 CHAA CC(C)N(C(=O)Nc1cccc(Cl)c1)C(C)C 239609 DCLJPFHSPJTWOC-UHFFFAOYSA-N 254.761 3.991 0 50 CHAA CCCN(CCO)CC(c1ccccc1)c1ccccc1 279065 JDUMUSOSKPAOAG-UHFFFAOYSA-N 283.415 3.523 0 50 CHAA C[C@H](NC(=O)c1ccnc(C(C)(C)C)c1)c1ccccc1 347154 IUPRYKYWURXOOT-ZDUSSCGKSA-N 282.387 3.870 0 50 CHAA Brc1cccc(-c2nnc(-c3ccco3)o2)c1 453420 CHACKWAUJMUHJD-UHFFFAOYSA-N 291.104 3.759 0 50 CHAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2F)c1 460765 OLEHWHDFLKTINS-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1C 1056361 OKZJINDFQNUWPO-CYBMUJFWSA-N 297.354 3.523 0 50 CHAA CC[C@H](N[C@H]1C[C@H]2CC[C@H]1O2)c1cccc(Cl)c1 245951690 BGACAWNRXVPVDI-CBBWQLFWSA-N 265.784 3.701 0 50 CHAA CCO[C@H](C)c1ccc(-c2ccc(NC(C)=O)nc2)cc1 65504336 XGNAOUBNBRGZTJ-GFCCVEGCSA-N 284.359 3.805 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)on1 20601604 PFBZBBBZPZIQLJ-OAHLLOKOSA-N 298.386 3.818 0 50 CHAA C[C@H](Cc1ccc2c(c1)OCO2)c1nc2ccc(F)cc2[nH]1 67695914 HBKUIUNKWHYKCS-SNVBAGLBSA-N 298.317 3.777 0 50 CHAA CCOc1cc(-c2c(-c3ccccc3)ncn2C)ccc1O 65386128 CBMXBTYAZDADLD-UHFFFAOYSA-N 294.354 3.858 0 50 CHAA CCOC(=O)c1c(Cc2cccc(Cl)c2)c[nH]c1C 2707143 YWKUHQWROJZBHT-UHFFFAOYSA-N 277.751 3.744 0 50 CHAA CC(C)C[C@@H]1CCCCCN1C(=O)c1cn(C(C)C)cn1 252490960 LGJKUTSVKFMCNI-HNNXBMFYSA-N 291.439 3.895 0 50 CHAA Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccccc1 5375198 RKOAHYSTRTWPQV-UHFFFAOYSA-N 286.356 3.502 0 50 CHAA CC[C@H](Nc1cc(C)nc2ccnn12)c1cccs1 72453423 ZPZSPCOLPVZWHR-NSHDSACASA-N 272.377 3.662 0 50 CHAA Cc1cc(O)nc(C(=O)N(C)[C@H](C)c2ccc(C)cc2C)c1 331201017 PXDITXAGAOCALQ-CQSZACIVSA-N 298.386 3.546 0 50 CHAA CCC1(CNC(=O)c2cnc(-c3ccsc3)s2)CC1 178190483 XYOFQAAZCVQRMT-UHFFFAOYSA-N 292.429 3.792 0 50 CHAA CCc1c(-c2cccc([C@@H](C)N3CCCC3)c2)cnn1C 426370445 ZVILHYRSXJQJTR-CQSZACIVSA-N 283.419 3.806 0 50 CHAA CC(C)CCN1C[C@H](C)[C@@](O)(c2ccccc2)C[C@H]1C 248264594 NRNKPUIJZXENIG-LZLYRXPVSA-N 275.436 3.651 0 50 CHAA CC1=CCN(C(=O)Nc2ccccc2OC(C)C)CC1 270168163 URYPTPMHUYDKKT-UHFFFAOYSA-N 274.364 3.658 0 50 CHAA CCC[C@@H]1C=CCN1Cc1cc(CN2CCCC2)cs1 822804586 FGVXSAJJZRRSDP-MRXNPFEDSA-N 290.476 3.884 0 50 CHAA CCCCN(Cc1cccnc1)Cc1cc(C(C)C)no1 1529182621 WLVCIKQDFWPUJZ-UHFFFAOYSA-N 287.407 3.995 0 50 CHAA COc1ccccc1-c1cc2ccccc2nc1OC 1875241014 LIZWIUAXLRMCMX-UHFFFAOYSA-N 265.312 3.919 0 50 CHAA C[C@H]1CCC[C@H](C(=O)Nc2nc(C3CC3)cs2)C1 150785038 MNTBKMFSKWIGJZ-ONGXEEELSA-N 264.394 3.785 0 50 CHAA Cc1cc2c(cc1Cl)OCc1nnc([C@H]3CC3(C)C)n1-2 1772810689 OGBRMMDXLSMDHX-SECBINFHSA-N 289.766 3.635 0 50 CHAA Nc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1 19950808 VOPVWCAVZVULBG-UHFFFAOYSA-N 271.703 3.696 0 50 CHAA CN(Cc1cccc(Cl)c1)C[C@@H](O)c1ccccc1 23280341 JVNLXMPRYAPDDJ-MRXNPFEDSA-N 275.779 3.505 0 50 CHAA Cc1cc(Br)cc(Nc2nccc(C)n2)c1 117793737 UPNUBFXGVUTGGF-UHFFFAOYSA-N 278.153 3.600 0 50 CHAA COc1ccc(NC(=O)c2csc3c2CCCC3)cc1 237654 LWCFXZIGXYIWKP-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)CC1CCCCC1 859303 RILBXKJJUHARLD-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA Nc1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1 2532548 BREFARZBMCPRCN-UHFFFAOYSA-N 287.725 3.914 0 50 CHAA CCC(=O)O[C@]1(c2cccc(C)c2)C[C@@H](C)N(C)C[C@@H]1C 4388763 SABQXRSQNPFMEG-HDMKZQKVSA-N 289.419 3.504 0 50 CHAA COCCn1cc(C(=O)c2ccccc2F)c2ccccc21 9668565 LGGHVICHWDUUAE-UHFFFAOYSA-N 297.329 3.658 0 50 CHAA CN(CCc1ccccn1)Cc1ccc(C(F)(F)F)cc1 23115277 QOYVDVRMMSDUFV-UHFFFAOYSA-N 294.320 3.775 0 50 CHAA Cc1cc(C)c(CN(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c(C)c1 252514312 CBNNSWWTCKVURO-KBAYOESNSA-N 287.447 3.857 0 50 CHAA CCCN(CC(=N)O)c1ncc(-c2ccccc2)s1 328596510 YAGVQIQHSMZPFV-UHFFFAOYSA-N 275.377 3.562 0 50 CHAA CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1 3874894 FNKBVTBXFLSTPB-GFCCVEGCSA-N 265.372 3.511 0 50 CHAA biogenic,in-vivo Cc1ccc(-c2n[nH]cc2CN(C)Cc2ccco2)cc1C 72426805 SORRFXBJBUEORJ-UHFFFAOYSA-N 295.386 3.919 0 50 CHAA Cc1ccc(CN2CCC[C@H]2c2nccs2)s1 215116716 DCTOGIGQBGHDJE-LBPRGKRZSA-N 264.419 3.850 0 50 CHAA Nc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1 35696791 NLNQGBJFOKQUTC-UHFFFAOYSA-N 271.707 3.639 0 50 CHAA CSCc1ccc(-c2cccc3c2OCC3)nc1 426419700 GJFAFICGAWTLPT-UHFFFAOYSA-N 257.358 3.547 0 50 CHAA Cc1ccc(C(F)(F)F)cc1-c1nc([C@@H]2CCOC2)no1 96166546 SYNSLETYNHDBKE-SECBINFHSA-N 298.264 3.568 0 50 CHAA CC(C)[C@H]1COC(=O)N1Cc1ccc(C(F)(F)F)cc1 95523068 YTQRQIPPBXCGQX-GFCCVEGCSA-N 287.281 3.682 0 50 CHAA Cc1nc(C)c(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)o1 73057441 BMKRIEHGMMMVFA-CVEARBPZSA-N 298.386 3.748 0 50 CHAA CN(C)C(=O)c1cccc(-c2cccc3c2CCC3)c1 665188277 LDJYFMJTCUPCKC-UHFFFAOYSA-N 265.356 3.544 0 50 CHAA CC[C@H]1c2ccccc2CCN1C(=O)c1ocnc1C1CC1 585083656 WXBOHBPFUOXVAQ-HNNXBMFYSA-N 296.370 3.702 0 50 CHAA COc1cccc(C(=O)COc2ccc(C)c(C)c2)c1 461642 ABIBDFYSDIBFJM-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA COc1cc(C=O)ccc1OCc1ccccc1Cl 80941 LFWIJFJRPYJCEU-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro C[C@H]1CCC[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19637428 ZQDARDVOOYNGKW-MQLVUKKUSA-N 298.474 3.896 0 50 CHAA Cc1cc(OCCOCCNC(C)C)ccc1C(C)C 3003147 UJJQSLKBEZCCCY-UHFFFAOYSA-N 279.424 3.512 0 50 CHAA CC[C@@H](NC(=O)/C=C/c1ccc2ccccc2n1)C(C)C 920028571 BVGUHXLINGYRCE-LPQFERQCSA-N 282.387 3.799 0 50 CHAA CC(C)(C)c1ccc(-c2cnn(-c3ccccn3)c2)cn1 1875318704 STPWHHRUIQBFSK-UHFFFAOYSA-N 278.359 3.627 0 50 CHAA COc1c(C)cnc(CN(C)[C@H](C)c2cccs2)c1C 67227071 KXBZONBLBAEJPP-CYBMUJFWSA-N 290.432 3.962 0 50 CHAA Cc1[nH]c2ccccc2c1CCNC(=O)C1CCCCC1 141296 VPASZECBZFZZAY-UHFFFAOYSA-N 284.403 3.715 0 50 CHAA CCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21 4385577 DZJCBLFMCQMWFT-UHFFFAOYSA-N 296.370 3.664 0 50 CHAA Fc1cc2c(cc1-c1ccncc1Cl)CCCN2 2325855998 YHTDDFNSEQIMHS-UHFFFAOYSA-N 262.715 3.899 0 50 CHAA Cc1cccc(OCC(=O)NC2CCCCCCC2)c1 326679 CASCSRFJUMCXET-UHFFFAOYSA-N 275.392 3.603 0 50 CHAA COc1cc(C)c(CN2C[C@H](C)C[C@@H](C)C2)cc1C 757755 VOCITIISMLBSFE-CHWSQXEVSA-N 261.409 3.790 0 50 CHAA COc1ccc(-n2c(S)nnc2-c2ccc(C)cc2)cc1 1261281 CCJUUPLSYPGETI-UHFFFAOYSA-N 297.383 3.540 0 50 CHAA Cc1scc(-c2nnc(S)n2C)c1-c1ccccc1 2536764 VVBADVQNDGSUSZ-UHFFFAOYSA-N 287.413 3.808 0 50 CHAA CCCC(CCC)n1nc(O)c2c(C)cc(C)nc21 4278296 JZDYFDGGERUYTL-UHFFFAOYSA-N 261.369 3.895 0 50 CHAA CCc1cccc(C)c1NC(=O)c1ccccc1C(=O)O 4542526 HOLOWUHANUEGLO-UHFFFAOYSA-N 283.327 3.508 0 50 CHAA O=C(CSCc1cccc(Cl)c1)Nc1cccnc1 4701865 CFBFQSBSBHPUAR-UHFFFAOYSA-N 292.791 3.607 0 50 CHAA CCSc1ccccc1C(=O)NCc1ccc(F)cc1 6698143 ZBCUQNDWBPCEKP-UHFFFAOYSA-N 289.375 3.868 0 50 CHAA CCCCc1nc(CN(CCC)Cc2cccnc2)c[nH]1 55073707 VVRAPJJOTBXIHV-UHFFFAOYSA-N 286.423 3.560 0 50 CHAA CCC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1 5116035 SARJGSNHCUVSLY-PKNBQFBNSA-N 280.327 3.929 0 50 CHAA CC[C@H](C)[C@H](C)NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 242273652 YERZNMWMTIBPCC-YOBHKWJMSA-N 278.440 3.545 0 50 CHAA CC1(C)CCc2ccccc2[C@@H](NC(=O)c2cccnc2)C1 622581897 FJSIVJZBXPDQIY-KRWDZBQOSA-N 294.398 3.915 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@H]4CC[C@@]35C)[C@H]1CCC2=O 257357309 NIDVKCKYZAQGOI-HENCASAXSA-N 288.431 3.569 0 50 CHAA Fc1ccccc1C1(CN[C@H]2CCSC2)CCCC1 534645429 NXRKFCWXDTWHFD-ZDUSSCGKSA-N 279.424 3.733 0 50 CHAA C[C@H](Nc1cccc(OCCF)c1)c1ccc(F)cn1 170592794 XDSXZWJNGOVTOY-NSHDSACASA-N 278.302 3.742 0 50 CHAA Cc1c(NC(=O)[C@]2(C)CC=CCC2)c[nH]c2nccc1-2 1635616227 UMIAOGYPHUUSKG-MRXNPFEDSA-N 269.348 3.508 0 50 CHAA C[C@H](NC(=O)Cc1ccc(Br)cc1)C(C)(C)C 12381096 WJVGZQDYISQGDR-JTQLQIEISA-N 298.224 3.542 0 50 CHAA Cc1ccc2c(c1)c1c(n2CN2CCCCC2)C(=O)CCC1 19639488 UTUROIWRZALJEU-UHFFFAOYSA-N 296.414 3.912 0 50 CHAA COc1ccc(O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1 514499 APOGNKGUPSRVJJ-CQSZACIVSA-N 299.370 3.718 0 50 CHAA COc1ccc(-c2csc(N)n2)c2ccccc12 2545435 XJZGNIZGIRORJQ-UHFFFAOYSA-N 256.330 3.554 0 50 CHAA in-vitro Cc1[nH]c2c(C)ccc3c2c1CCN1C(=O)OC(C)(C)[C@]31C 4727695 NNGLUQJLJFGADW-SFHVURJKSA-N 298.386 3.787 0 50 CHAA CCn1ccn(Cc2ccc(C3CCCCC3)cc2)c1=O 2325864290 LMPVRUKRYNGQQM-UHFFFAOYSA-N 284.403 3.766 0 50 CHAA CC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 107813 NICPLUIHBLIYFB-UHFFFAOYSA-N 287.706 3.502 0 50 CHAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C)c1 364672 PKFCIHWBOYLPEF-CQSZACIVSA-N 269.344 3.709 0 50 CHAA CC[C@](C)(NC(=O)c1ccccc1)c1ccccc1 409650 PGYZQHXTJVDDBU-KRWDZBQOSA-N 253.345 3.742 0 50 CHAA CCCC(CCC)C(=O)Nc1ccc(C(=O)O)cc1 461177 JKFXKAWFDNZROY-UHFFFAOYSA-N 263.337 3.540 0 50 CHAA Cc1nn2cc(-c3ccc(Br)cc3)nc2s1 1194304 GPFKIFYQAKWUFM-UHFFFAOYSA-N 294.177 3.529 0 50 CHAA CCCCc1cc2ccccc2c(OCCN(C)C)n1 1671507 XNMYNYSCEJBRPZ-UHFFFAOYSA-N 272.392 3.518 0 50 CHAA in-man O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccccc1 3958679 OIADVGWFJUXPCK-UHFFFAOYSA-N 287.318 3.636 0 50 CHAA COc1ccc(Cl)cc1NC(=O)NCc1ccccc1 6698829 NDHMBUQTKSYVEX-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA ON1C(c2cc(Cl)cc(Cl)c2)=NNc2ccccc21 25758743 CPORDNVURYHTRH-UHFFFAOYSA-N 294.141 3.976 0 50 CHAA C[C@H](NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccccc1 252452760 AJRQIYJFFMFPCK-SCBNPTDVSA-N 298.430 3.872 0 50 CHAA CCOC(=O)c1ccccc1NC(=O)Nc1cccc(C)c1 2762745 FYLBCNHJZZMOGT-UHFFFAOYSA-N 298.342 3.816 0 50 CHAA O=C1c2ccccc2OC[C@@]12C[C@H]2c1ccccc1F 4060871 CYKIHQSGMPJTDU-SUMWQHHRSA-N 268.287 3.575 0 50 CHAA CNCc1csc(-c2ccc(C(F)(F)F)cc2)n1 4277411 IBCDDBBGPGTKNC-UHFFFAOYSA-N 272.295 3.548 0 50 CHAA Clc1ccc2oc(SC3CCOCC3)nc2c1 128830812 QKYNJIWIYMCJNK-UHFFFAOYSA-N 269.753 3.752 0 50 CHAA C[C@@H]1CN(C(=O)C[C@H]2C=CCC2)[C@H]1c1ccccc1 173958563 WHQRAZCVVAKPGF-JKIFEVAISA-N 255.361 3.562 0 50 CHAA CC(=O)N[C@@H](C)c1ccc(-c2ccccc2N(C)C)cc1 426627810 OPJCUNYIPDTCNZ-ZDUSSCGKSA-N 282.387 3.617 0 50 CHAA CCOc1ccc(Cl)cc1-c1cnn(CC)c1C 96153668 RTBFFGAOPMVVKT-UHFFFAOYSA-N 264.756 3.931 0 50 CHAA O=[S@](C1=C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1C2)c1ccccc1 254815580 XDWNQKXWIIDWPR-YLAPVJLTSA-N 280.392 3.830 0 50 CHAA Nc1ccnc(-c2ccc(OCc3ccccc3)cc2)c1 606241629 KGZBEXICOGAKKB-UHFFFAOYSA-N 276.339 3.910 0 50 CHAA CN(CCCOCc1ccccc1)C(C1CC1)C1CC1 170594608 IFGQOPFYJPOLIZ-UHFFFAOYSA-N 273.420 3.714 0 50 CHAA COc1cccc(CNc2ccc(C)cc2)c1OC 410032 RAMUIBWIZBWCLT-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1 146159 JZVLKIQYMZXIBR-OUKQBFOZSA-N 295.338 3.515 0 50 CHAA CCCOC(=O)c1c(N)sc(C)c1-c1ccccc1 5793487 VXUOQKYZCSCSBP-UHFFFAOYSA-N 275.373 3.873 0 50 CHAA Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl 3785289 XGLHZTBDUXXHOM-WMZJFQQLSA-N 274.538 3.779 0 50 CHAA investigational C[C@@H](OC(=O)c1cc(Cl)c[nH]1)c1nc2ccccc2o1 781832697 XXFMEPBVZDJOGW-MRVPVSSYSA-N 290.706 3.727 0 50 CHAA O=C(Nc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 3996955 TTZQRXNXZRWGHT-UHFFFAOYSA-N 273.351 3.981 0 50 CHAA Cc1cc(C)c2nc(C)cc(NC(=O)c3ccncc3)c2c1 12421875 IMGIZCKCYXSNOM-UHFFFAOYSA-N 291.354 3.807 0 50 CHAA CC(C)C(=O)N1CCC[C@]1(c1ccccc1)C(F)(F)F 162211370 VWAHNAOVAGVRDX-AWEZNQCLSA-N 285.309 3.723 0 50 CHAA CC(C)(C)C(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1 149153 ATLRNCINOQLXTE-UHFFFAOYSA-N 297.354 3.890 0 50 CHAA CC(C)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 113961 NYTCUHJCCYJJIL-INIZCTEOSA-N 266.344 3.664 0 50 CHAA COc1cccc(F)c1C(=O)Nc1ccc(Cl)cc1 409499 DGXFYFCGFZXQHN-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA Nc1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1 2532583 RLEPIXFIWCZQGP-UHFFFAOYSA-N 287.725 3.914 0 50 CHAA CCOc1ccc(OCCCN2C[C@@H](C)C[C@H](C)C2)cc1 2825074 CBACYGAANQKZQR-HOTGVXAUSA-N 291.435 3.832 0 50 CHAA COc1ccc(CC[C@H](C)NCc2ccccc2OC)cc1 4989274 VXNOXHOGDBXKJQ-HNNXBMFYSA-N 299.414 3.815 0 50 CHAA c1cncc(-c2noc(-c3ccc4ccccc4c3)n2)c1 6697160 TVVPNYVYLPHGEZ-UHFFFAOYSA-N 273.295 3.952 0 50 CHAA CC(C)C(=O)Nc1ccc(Br)c(Cl)c1 10778966 RDTJJEVPLFZTAP-UHFFFAOYSA-N 276.561 3.697 0 50 CHAA O=C(OCc1ccc(N2CCCCC2)c(F)c1)C1CCC1 225689695 VVMDBPCVANJDJD-UHFFFAOYSA-N 291.366 3.659 0 50 CHAA COc1cc(CNc2ccc3c(c2)CCC3)cc2c1OCO2 23282943 CSJITEISYQLICN-UHFFFAOYSA-N 297.354 3.525 0 50 CHAA Cn1cccc1CN1CCC[C@H](c2nc3ccccc3o2)C1 126875966 SBUANZRZJUIOGK-AWEZNQCLSA-N 295.386 3.546 0 50 CHAA O=C(OCc1cnc(Cl)s1)c1ccc(Cl)cc1 6221406 IYBHEWJORCKXQK-UHFFFAOYSA-N 288.155 3.807 0 50 CHAA Cc1ccc(CN2CCC[C@H]2c2nc3ccccc3n2C)o1 72163987 PJRKUXKOVQETMG-KRWDZBQOSA-N 295.386 3.812 0 50 CHAA CC(=O)c1c[nH]c(NCCCCCCc2ccccc2)n1 34082999 OBHZJLLKYBJLLW-UHFFFAOYSA-N 285.391 3.827 0 50 CHAA CCN(Cc1cccc2[nH]ccc12)[C@H]1CCOC(C)(C)C1 290992409 AAXAEVNVOXAHIP-HNNXBMFYSA-N 286.419 3.947 0 50 CHAA CO[C@@H](C)c1cccc(-c2ccc(C(=O)N(C)C)s2)c1 426410430 FRDYNAQKGSSOLH-NSHDSACASA-N 289.400 3.824 0 50 CHAA C[C@H](c1ccc(-c2ccc(C(N)=O)o2)cc1)N1CCCCC1 96152259 SMXZALGDIFNMHH-CYBMUJFWSA-N 298.386 3.592 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 252438204 BTTWKVFKBPAFDK-GVIBCLJVSA-N 290.447 3.671 0 50 CHAA Nc1c(Cl)ccc(OC(F)(F)F)c1Br 263624534 RIOKKCQSHAVXBH-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA c1ccc(C2(CN[C@H]3CCCOC3)CCCCC2)cc1 584886957 HOMFTZGVHOLTGU-KRWDZBQOSA-N 273.420 3.657 0 50 CHAA C[C@H](NC1CSCCSC1)c1ccc(Cl)cc1 1506402791 PLQJTVDKZKCHMD-JTQLQIEISA-N 287.881 3.839 0 50 CHAA COc1ccc2nc(-n3c(C)ccc3C)sc2c1 470539 YJVKSPHVZKQVPL-UHFFFAOYSA-N 258.346 3.712 0 50 CHAA CCOc1ccccc1CN1CCc2ccccc2C1 240899 ZKLUISNUWXHAHN-UHFFFAOYSA-N 267.372 3.644 0 50 CHAA CCc1cnc(C)nc1N(C)Cc1cccc2ncccc12 1529105238 ZGQJZSABZRSRSK-UHFFFAOYSA-N 292.386 3.532 0 50 CHAA Cc1ccc2[nH]c(C(=O)N3C[C@H]4CCC[C@@H]3C4)c(C)c2c1 220298731 IPEYZOQBBSNKAF-UONOGXRCSA-N 282.387 3.799 0 50 CHAA O=C(Nc1cc(F)ccc1F)c1ccc(Cl)cc1 5069403 PRCMACGXJMABAT-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CSc1cccc(NC(=O)Cc2ccc(F)cc2)c1 5560264 KOADUARQTDNIBO-UHFFFAOYSA-N 275.348 3.729 0 50 CHAA Cc1cccc(Oc2coc3cc(O)ccc3c2=O)c1 5730718 WLBAIDJMWRKCNT-UHFFFAOYSA-N 268.268 3.599 0 50 CHAA biogenic Cc1ccccc1CC[C@@H]1CCCN(C(=O)C(C)C)C1 11879455 VMWDSIUQNIFUPJ-INIZCTEOSA-N 273.420 3.822 0 50 CHAA Cc1cc(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)no1 13465489 XYHVTTSNAVPQMC-TWDRJXRQSA-N 288.391 3.918 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1 14838842 UFFBEWMQTVNMIG-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA Cc1oc(-c2ccccc2)cc1C(=O)NCc1cccnc1 1135404387 YDADFPRQFWBLDN-UHFFFAOYSA-N 292.338 3.580 0 50 CHAA Cc1cccc2ccnc(N[C@H]3CCCOCC3)c12 1875270114 MULQBNSAGMFLEJ-AWEZNQCLSA-N 256.349 3.524 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1 137251 VYMXJPIDPRKQFO-ZWNOBZJWSA-N 251.757 3.649 0 50 CHAA Cc1ccc(CCNC(=O)Nc2cccc(C)c2)cc1 137626 MJQLEPXISOGEAC-UHFFFAOYSA-N 268.360 3.668 0 50 CHAA Cc1ccc2cc(C)c(NCc3cccnc3)nc2c1 191194 NJXUISTVTNNJHJ-UHFFFAOYSA-N 263.344 3.859 0 50 CHAA COc1ccc(C(=O)Nc2cccc(C)c2C)cc1 335657 VNVMBZOIQOPPHC-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1 406469 MESZMFJIBADYLT-UHFFFAOYSA-N 256.305 3.648 0 50 CHAA Cc1cc(NCc2cccnc2)ccc1Br 438964 NVVYVLBVJNIORZ-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA CC(C)(C)C(=O)c1sc(Nc2ccccc2)nc1N 614468 ZBWOXOUOMPHDLR-UHFFFAOYSA-N 275.377 3.698 0 50 CHAA Cc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1 619206 YULIIXIGJJKDEB-UHFFFAOYSA-N 285.416 3.870 0 50 CHAA O=C(Nc1ccccc1Cc1ccccc1)c1ccncc1 1056178 KIFQKKNHWZQQTM-UHFFFAOYSA-N 288.350 3.925 0 50 CHAA CCCCn1c(NCc2ccncc2)nc2ccccc21 2073201 WHALOJPBMFQSLS-UHFFFAOYSA-N 280.375 3.844 0 50 CHAA Cc1cnnc(-c2ccc([C@@H](C)N3CCCC3)cc2)c1C 2356154716 HGBFQCNNPUXRBR-OAHLLOKOSA-N 281.403 3.917 0 50 CHAA Cc1ccc(OCCCOc2ccc(C=O)cc2)c(C)c1 2866725 HZJIELRAVLYMRQ-UHFFFAOYSA-N 284.355 3.964 0 50 CHAA Cc1cccc(C(=O)Nc2cc(Cl)ccc2O)c1 2878981 LYLALVIXUCNBBC-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA c1ccc2cc(OCCCN3CCCC3)ccc2c1 2880540 IDLCZFVPLYDJSI-UHFFFAOYSA-N 255.361 3.705 0 50 CHAA CC(C)CCC[C@H](C)CCOC(=O)CN1CCCCC1 2911202 LWOLFMVSELLFPY-INIZCTEOSA-N 283.456 3.868 0 50 CHAA COc1ccc(NC(=O)Cc2ccccc2F)cc1Cl 3427741 RBNHXYNATLHSMO-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA CCOc1ccccc1-c1noc(-c2cccs2)n1 4433610 ZMTQBUAWQMSSHT-UHFFFAOYSA-N 272.329 3.864 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2C)cc1Cl 4541791 MUXWUUSJQZNPBB-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCCCC(=O)Nc1cccc(NC(=O)c2ccco2)c1 4803275 GIAKAYULFWKQMJ-UHFFFAOYSA-N 286.331 3.661 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc(F)cc1F 6698429 IXWVSKMCXWGURX-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(F)c(F)c2)c1 6741418 HDIJEWZWJUWILH-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA CC[C@@H](O)c1nc2ccccc2n1Cc1ccc(F)cc1 6745726 UDADSRPPVGPVMF-MRXNPFEDSA-N 284.334 3.667 0 50 CHAA Cc1nc2c(s1)[C@@H](N[C@@H](C)c1cncc(F)c1)CCC2 225566385 HOPZOCASTKEOQR-ZANVPECISA-N 291.395 3.714 0 50 CHAA O=C(Nc1cccc(Cl)c1)N[C@@H]1C[C@H]2CC[C@H]1C2 101352566 KHWMXALDGHPVGM-OUJBWJOFSA-N 264.756 3.650 0 50 CHAA O=Cc1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1O 2381118 IPSPQCYVIYGWQO-UHFFFAOYSA-N 297.137 3.808 0 50 CHAA Cc1cnccc1CN(C)Cc1coc(-c2ccccc2)n1 65462289 HLNWQFWCDJMGQK-UHFFFAOYSA-N 293.370 3.677 0 50 CHAA CO[C@H](C)c1nsc(Oc2ccc3ncccc3c2)n1 252490468 KUGYKYZSUGSCOU-SECBINFHSA-N 287.344 3.586 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccc(F)cc1 6795674 QQWDCMGTEYILPJ-QWRGUYRKSA-N 250.317 3.621 0 50 CHAA O=C(O)CCn1ccc2cc(OCc3ccccc3)ccc21 40162956 VGRZZZKWULRNPM-UHFFFAOYSA-N 295.338 3.695 0 50 CHAA CCCC[C@H](C(=O)OCC)[C@@H](CCCC)C(=O)OCC 113359593 RPFNAJGCHRWCRI-OKILXGFUSA-N 286.412 3.725 0 50 CHAA CC1(C)[C@]2(c3ccccc3)[C@H]3[C@@H](O)C[C@H]3[C@@]12c1ccccc1 253592558 WZTHKHSGKBYGRU-SQAAOVBZSA-N 290.406 3.913 0 50 CHAA Nc1ccc(Br)c(Cl)c1C(F)(F)F 263623566 INPFPNYHWWAOHK-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CCCc1ccc(CN2CCO[C@H](c3ccccc3)C2)o1 952861243 YPHGAEYZSWNTQT-SFHVURJKSA-N 285.387 3.806 0 50 CHAA FC(F)(F)c1cncc(-c2ccc3c(n2)CCCN3)c1 629733778 GNAUSGSRFOCLHR-UHFFFAOYSA-N 279.265 3.521 0 50 CHAA COc1cccc(OC)c1CNc1ccc2ncccc2c1 671717125 APXMLHMRFIOBQK-UHFFFAOYSA-N 294.354 3.864 0 50 CHAA CCCn1nc(C)cc1NC(=O)c1ccc(Cl)c(C)c1 1529178063 GSKOPVKZNQWIIU-UHFFFAOYSA-N 291.782 3.816 0 50 CHAA Oc1ccc(Oc2ccc(Br)cc2)cc1 12957325 HMBBTPMHPQGJMR-UHFFFAOYSA-N 265.106 3.947 0 50 CHAA in-vitro COc1ccc2[nH]c(COc3ccccc3Cl)nc2c1 16903864 PUFMHEQTJLOTKS-UHFFFAOYSA-N 288.734 3.804 0 50 CHAA Cc1c(Br)cc(F)cc1Br 168032581 IPMPJTQRCBFUMU-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA CC1(C)CCC(CSCCc2cn[nH]c2)CC1 1875356593 RRBCGZTZZFQRKC-UHFFFAOYSA-N 252.427 3.902 0 50 CHAA CC1(CN2CCO[C@@H](c3ccccc3Cl)C2)CCC1 252482297 DCOHQEPFPNTPEY-OAHLLOKOSA-N 279.811 3.904 0 50 CHAA Cc1cc(CN2CCC[C@H]2c2c(F)cccc2Cl)n[nH]1 2325854394 BQSRUCNDWPLYQQ-AWEZNQCLSA-N 293.773 3.848 0 50 CHAA Fc1ccc(-c2cnn(-c3ccccn3)c2)c2ccncc12 2325854961 BJAOGJQKKPMRDU-UHFFFAOYSA-N 290.301 3.622 0 50 CHAA CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 41867 ALIGMCLBODTFRV-UHFFFAOYSA-N 286.356 3.572 0 50 CHAA O=C(Nc1cccc2ncccc12)c1cccc(F)c1 360494 WUECSVLCCZMVSC-UHFFFAOYSA-N 266.275 3.626 0 50 CHAA CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C 452480 XSPLSSQXYLDBEB-UHFFFAOYSA-N 272.222 3.519 0 50 CHAA COc1ccc(O[C@@H](C)c2nc(-c3ccccc3)no2)cc1 514483 DAIPTNBTEJEIJJ-LBPRGKRZSA-N 296.326 3.885 0 50 CHAA CC1CCC(NC(=O)c2ccccc2Br)CC1 3557812 AGIIKGLZESDZOG-UHFFFAOYSA-N 296.208 3.758 0 50 CHAA CCOP(=O)(Cc1cnc(Cl)s1)OCC 4198745 LPAZMLMRYFXTQX-UHFFFAOYSA-N 269.690 3.563 0 50 CHAA Cc1[nH]c2ccccc2c1C1CCN(Cc2cn[nH]c2)CC1 225534499 BRMGTHNIRBOTBY-UHFFFAOYSA-N 294.402 3.579 0 50 CHAA Cc1cc([C@H](C)NCc2ccnc(N3CCCC3)c2)oc1C 225732295 VTOLEMDHVGYKAG-AWEZNQCLSA-N 299.418 3.742 0 50 CHAA O=C(CC(=O)c1cc(Cl)ccc1O)c1cccc(F)c1 100590013 IAYZJBXKYNHXMK-UHFFFAOYSA-N 292.693 3.640 0 50 CHAA OCC[C@H]1CCCCN1CCCc1ccccc1Cl 20909426 WUFVVBDJZVHKLF-OAHLLOKOSA-N 281.827 3.510 0 50 CHAA Cc1ccc(CN(C/C=C/c2ccco2)CCCO)s1 55385885 DMLCWEBPHSSXCG-GORDUTHDSA-N 291.416 3.547 0 50 CHAA Cc1nc(Nc2ccccc2)nc2c1C(=O)CC(C)(C)C2 10156530 QXRUJLGSPRMUPO-UHFFFAOYSA-N 281.359 3.684 0 50 CHAA CCOC(=O)c1ccc(NC(=O)Nc2ccccc2)c(C)c1 10446208 RRMVACFIWODBFU-UHFFFAOYSA-N 298.342 3.816 0 50 CHAA COC(=O)c1ccc2oc(-c3cccc(OC)c3)cc2c1 114954950 IDYPHGPEUWSRMW-UHFFFAOYSA-N 282.295 3.895 0 50 CHAA CCc1cc(-c2ccc3c(c2)OCO3)ccc1NC(C)=O 67755764 AQYFCFFROAZVAT-UHFFFAOYSA-N 283.327 3.603 0 50 CHAA OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1 1482149 RQXCLMGKHJWMOA-UHFFFAOYSA-N 295.426 3.799 0 50 CHAA biogenic,world Cc1ccc([C@H](C)CCN(C)Cc2noc(C(C)C)n2)o1 77439797 NMVIOBVEWLWIHM-GFCCVEGCSA-N 291.395 3.720 0 50 CHAA Cc1[nH]c2c(CN3CCC[C@H](N(C)C)CC3)cccc2c1C 72140036 JZGRNHWVSLILAM-KRWDZBQOSA-N 299.462 3.701 0 50 CHAA C[C@H](NC(=O)N[C@@H](C)C(C)(C)C)[C@H]1C[C@H]2CC[C@H]1C2 242389387 ZWTKVNFOPRVJLC-HTVCTNPSSA-N 266.429 3.545 0 50 CHAA CC(=O)c1c(-c2ccc(C)c3ccccc23)cnn1C 426485720 LFIGYUJVJQBLOL-UHFFFAOYSA-N 264.328 3.751 0 50 CHAA O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@H]2CCCC[C@H]21 334157211 UABKPNBWBBZDMR-QWHCGFSZSA-N 285.323 3.526 0 50 CHAA COc1ccc(O)c(-c2ccc(-c3cc[nH]n3)s2)c1 426525791 DLFVVYLYRJRTFM-UHFFFAOYSA-N 272.329 3.519 0 50 CHAA CCN(CC)Cc1ccc(Br)c(Cl)c1 90413779 MQUUCGVJXCDSDG-UHFFFAOYSA-N 276.605 3.944 0 50 CHAA O=C(NCCC[C@H]1CCOC1)Nc1ccccc1C1CC1 299780651 CCPFMSCUHOCRLB-ZDUSSCGKSA-N 288.391 3.502 0 50 CHAA CCC[C@H]1C=CCN1C(=O)Nc1ccc2scnc2c1 299773654 FBMCTCSVXBQNBA-LBPRGKRZSA-N 287.388 3.869 0 50 CHAA C=Cc1ccc(NC(=O)N2CCC(CSC)CC2)cc1 299793147 JNPPTFXOSJVEJW-UHFFFAOYSA-N 290.432 3.937 0 50 CHAA Cc1cc(Cl)ccc1O[C@H](C)c1nc(C2CC2)n[nH]1 670453216 YDCFHEIUVRRZQA-SECBINFHSA-N 277.755 3.784 0 50 CHAA CC(C)CCOc1ccc(NC(=O)C2CCC2)c(F)c1 654317160 HUBQXJRZQCIOFR-UHFFFAOYSA-N 279.355 3.989 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccc(OC(F)F)cc1 134727 DNHVTNYMQVVLKM-IZZDOVSWSA-N 289.281 3.940 0 50 CHAA CCOc1ccccc1OC/C=C/CN1CCC[C@H](C)C1 16624019 ONOGONBMDGSOEO-MOEXGYKKSA-N 289.419 3.752 0 50 CHAA O=C(/C=C/c1ccco1)Nc1nc2ccccc2s1 3559716 HYENOZZWPYZLRI-BQYQJAHWSA-N 270.313 3.541 0 50 CHAA Cc1cscc1NC(=O)NCC(C)(C)C1CCOCC1 930499265 ARAHRPJROSGKNH-UHFFFAOYSA-N 296.436 3.631 0 50 CHAA C=CC(=O)N[C@@H]1CCc2ccc(-c3ccccc3)cc21 1262556193 CCBUJCDLGUNOJC-QGZVFWFLSA-N 263.340 3.643 0 50 CHAA CC1=NNC(SCc2ccc(F)cc2)=NC(C)(C)C1 4772559 OGGONXNLGKBJJA-UHFFFAOYSA-N 279.384 3.563 0 50 CHAA Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)C[C@H](C)C2 9938810 UUNHRAVMAZDJKK-SECBINFHSA-N 297.383 3.555 0 50 CHAA O=C(Nc1cccc(Cl)c1)Nc1nc2ccccc2[nH]1 375545 YBMWQUIVUSOXGD-UHFFFAOYSA-N 286.722 3.860 0 50 CHAA CCC(CC)C(=O)Nc1sc(C)c(C)c1C(=O)OC 434014 HJWRREGZQIERNY-UHFFFAOYSA-N 283.393 3.526 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 475917 ZIHCSSPPKOUGKT-KBXCAEBGSA-N 295.382 3.648 0 50 CHAA Clc1ccc(OCCCN2CCCC2)cc1Cl 3000513 NIRXFWNBVKSCOD-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA Cc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1 4511843 JKXOYNDYJOEESN-UHFFFAOYSA-N 298.396 3.890 0 50 CHAA O=C(Nc1cc(F)cc(F)c1)c1ccc(Cl)cc1 4814477 POSJMLIOTMEWRK-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)c1c(C)noc1C 6508304 FIMFOGVRMJUIDA-UHFFFAOYSA-N 264.712 3.506 0 50 CHAA Brc1ccc2nc(Br)ccc2c1 59790110 OISLXVPFMYSILE-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA C[C@@H](NC(=O)/C=C/c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 105882892 XBXVJWLMSVDMJL-QTCRHSPRSA-N 269.388 3.641 0 50 CHAA CCCc1cc(-c2ccccc2C(C)=O)nc(C)n1 67691450 WNZKXTVZGNPPPG-UHFFFAOYSA-N 254.333 3.607 0 50 CHAA CCNC(=O)c1ccc(-c2ccccc2OCC)s1 67473155 UKXKFLRHZRHLSH-UHFFFAOYSA-N 275.373 3.564 0 50 CHAA CC[C@@H](C)N(C(=O)c1ccc2nccn2c1)C1CCCC1 65508858 NEVQZJPMRVHFOM-CYBMUJFWSA-N 285.391 3.518 0 50 CHAA C[C@H]1CN(CCCSc2ccc(Cl)cc2)C[C@H](C)O1 20167424 DFVNXPWWTNMKPT-STQMWFEESA-N 299.867 3.931 0 50 CHAA CCC[C@@](OC(=O)CC)(c1ccccc1)[C@@H]1CCN(C)C1 71772257 VCMZAYBZVOWQJQ-SJLPKXTDSA-N 289.419 3.587 0 50 CHAA CC(=O)c1ccccc1C(=O)N1Cc2ccccc2[C@@H]1C 334435737 PBLNFABMFOEHKB-LBPRGKRZSA-N 279.339 3.606 0 50 CHAA CCOc1ccc(Br)c(Cl)c1F 91302257 UDCBZSCKSHVCID-UHFFFAOYSA-N 253.498 3.640 0 50 CHAA CCn1cccc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 426634365 XZWIHVPGJACZKX-INIZCTEOSA-N 296.414 3.774 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2ccncc2)C1 91707913 XPQMWPBKXRDKAZ-SFHVURJKSA-N 286.419 3.957 0 50 CHAA CCCN(Cc1ccccc1F)Cc1[nH]c(CC)nc1C 952983119 UXPNKWHEKXTGOO-UHFFFAOYSA-N 289.398 3.832 0 50 CHAA Cc1cc([C@@H](C)Nc2ncnc3onc(C)c23)c(C)s1 195508140 ODOXKXBDXKLKOF-MRVPVSSYSA-N 288.376 3.778 0 50 CHAA C[C@H]1C[C@@H](C)CN(CCC(=O)Nc2cccc(Cl)c2)C1 452829 ZNGZMOAFFPQHLK-BETUJISGSA-N 294.826 3.647 0 50 CHAA CC1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1 474167 IKSPANMANSWUJU-AATRIKPKSA-N 281.758 3.751 0 50 CHAA C[C@H](c1ccccc1)c1nccn1-c1cccc2c1CCO2 1772809894 GQCDOMPBAXVJRT-CQSZACIVSA-N 290.366 3.959 0 50 CHAA O=C(NOCc1ccccc1)c1cccc2ccccc12 5736899 MLCOSMACNQBHBV-UHFFFAOYSA-N 277.323 3.701 0 50 CHAA CCOC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1 5953300 DNBJQDUHQJKJCR-UHFFFAOYSA-N 292.338 3.716 0 50 CHAA Cc1ccc(-c2nc(C(F)F)no2)c2ncccc12 1875340213 QLYMZIUDHKCOKE-UHFFFAOYSA-N 261.231 3.531 0 50 CHAA CCN(CC)CCN(C)C1CCC(C(C)(C)C)CC1 97053540 ZNELDUHRBLIWJQ-UHFFFAOYSA-N 268.489 3.865 0 50 CHAA C[C@@H](c1ccc(-c2cncc3nc[nH]c23)cc1)N1CCCC1 2100541148 XDPAXBVLWQOAQA-ZDUSSCGKSA-N 292.386 3.782 0 50 CHAA Cc1ccc([C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)s1 2325741319 DGRPWSSUUMMQIK-DRZSPHRISA-N 265.422 3.855 0 50 CHAA CC(=O)N[C@H](c1ccc(C)cc1)c1ccccc1Cl 125601886 LXJSPNUQEHRQKN-MRXNPFEDSA-N 273.763 3.874 0 50 CHAA Cc1ccc(OCC(=O)Nc2cccc(C)c2C)cc1C 44479 WISXVFFTSCJSFL-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1sc2ncnc(N3CCCCCC3)c2c1C 41568 VPVRBNCIPDCORM-UHFFFAOYSA-N 261.394 3.689 0 50 CHAA CN1[C@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1 122939 UICNNPDZLGFJRO-HDICACEKSA-N 265.356 3.764 0 50 CHAA CC1CCC(NCCc2c[nH]c3ccccc23)CC1 279839 QDLITQIXKCQBEE-UHFFFAOYSA-N 256.393 3.879 0 50 CHAA CC(=O)O[C@@H]1Cc2ccc(cc2)CCc2ccc1cc2 402588 IVQDYCDOQJQUOS-GOSISDBHSA-N 266.340 3.632 0 50 CHAA CCc1ccc(NC(=O)COc2ccc(C)cc2)cc1 449675 ABJKLHKVOVVATA-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CCC(C)(C)NC(=O)c1c(Cl)cccc1Cl 620140 CJVDIFFMZGRBBX-UHFFFAOYSA-N 260.164 3.912 0 50 CHAA c1ccc(CNCCc2c[nH]c3ccccc23)cc1 1999164 PRRZWJAGZHENJJ-UHFFFAOYSA-N 250.345 3.500 0 50 CHAA biogenic CCOc1ccc(NC(=O)Nc2ccccc2F)cc1 2889973 MRBLGJJNXMWHMQ-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1 4520666 FNYWOWAYWVWKOU-HNNXBMFYSA-N 295.382 3.743 0 50 CHAA CCn1c(/C=C/c2ccccc2F)nc2ccccc2c1=O 4770202 HLMJJBGQNRQJLY-VAWYXSNFSA-N 294.329 3.726 0 50 CHAA CC[C@H](C)CN1CCC(n2cc(C3CCCC3)nn2)CC1 55369750 CYJHGFCNUZLSOO-AWEZNQCLSA-N 290.455 3.619 0 50 CHAA OC[C@@H]1CCCCN1Cc1ccc(-c2ccc(F)cc2)cc1 20600243 FWXWPFQDMCQXRX-IBGZPJMESA-N 299.389 3.840 0 50 CHAA CCc1cc2c(n1Cc1ccccc1)CCCC2=O 38285032 WAZKIRPFJTZRDA-UHFFFAOYSA-N 253.345 3.618 0 50 CHAA in-vitro CCOc1cc(CNc2ccc3c[nH]nc3c2)ccc1OC 8579850 IWYBBIVRTFTKFX-UHFFFAOYSA-N 297.358 3.582 0 50 CHAA O=C(C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12)N1CCC[C@H]1c1cccs1 241837566 SLECUNGBSGSPOX-JQPXUNLUSA-N 287.428 3.704 0 50 CHAA CC[C@H](C)c1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426535294 XVRGANXXOOMJIN-ZDUSSCGKSA-N 297.402 3.963 0 50 CHAA Cc1cccnc1C[C@@H](C)N(C)Cc1cc(C(C)C)on1 243932503 BWEDWQSDQSANGY-CQSZACIVSA-N 287.407 3.564 0 50 CHAA CC[C@H](C)NC(=O)Nc1cc(Cl)ccc1Cl 6731569 CFLISSPNZDRJCD-ZETCQYMHSA-N 261.152 3.913 0 50 CHAA CC[C@]12C[C@H]1CN(C(=O)Cc1coc3cc(C)cc(C)c13)C2 1772805936 VZYCSGZDXGJRAI-HNAYVOBHSA-N 297.398 3.851 0 50 CHAA Cc1ccc([C@H](C)NC(=O)COc2ccccc2C)cc1C 13323715 YDTNFZYMWJNYNG-INIZCTEOSA-N 297.398 3.868 0 50 CHAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(Cl)cc1Cl 19771275 GMBQVXMEPMJXFC-ABAIWWIYSA-N 299.245 3.662 0 50 CHAA Cc1nsc(NC(=O)N2C[C@H]3CCC[C@H]2C3)c1Cl 1857531487 CXRNMENYXCBXDT-IUCAKERBSA-N 285.800 3.511 0 50 CHAA FC(F)(F)c1cccc(OC[C@@H]2CC3CCN2CC3)c1 1857704061 BPUGCWAVWIOPIX-ZDUSSCGKSA-N 285.309 3.569 0 50 CHAA Cc1cccc(C)c1NC(=O)c1cc2ccccc2oc1=O 439436 DFEGOCIFDTWAPK-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1cccs1 298957 UURSYCGBTJXWQC-UHFFFAOYSA-N 257.358 3.879 0 50 CHAA C[C@H]1CCC(=O)N1Cc1cc(F)c(Cl)cc1Cl 95511007 LMPJJTURMLGIPZ-ZETCQYMHSA-N 276.138 3.643 0 50 CHAA Cc1ccc([C@@H]2SCC(=O)N2c2ccccc2)cc1 83420 CJWNCGFQSIAFQW-INIZCTEOSA-N 269.369 3.774 0 50 CHAA Cc1cc(C(F)(F)F)nc2snc(Br)c12 377477 IGQITGHMHKUCAQ-UHFFFAOYSA-N 297.099 3.781 0 50 CHAA O=C(Nc1ccccc1Oc1ccccc1)C(F)(F)F 63229 VDRUORLTTNSZSG-UHFFFAOYSA-N 281.233 3.980 0 50 CHAA Cn1c(NCc2c[nH]c3ccccc23)nc2ccccc21 99267 FOIVXEQNSMOVOD-UHFFFAOYSA-N 276.343 3.667 0 50 CHAA Cc1ccc2oc(=O)c(-c3nc4ccccc4[nH]3)cc2c1 111274 AHDRAUGWDUXXFF-UHFFFAOYSA-N 276.295 3.645 0 50 CHAA Cc1cc(F)c(F)cc1C(=O)N1[C@@H](C)CCC[C@@H]1C 172948 ZRKUYSSMVKQIRW-QWRGUYRKSA-N 267.319 3.676 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)Cc2ccc(F)cc2)cc1 371023 WWLHHWWNMRIGDN-CYBMUJFWSA-N 285.362 3.808 0 50 CHAA Cc1ccc(CNC(=O)Nc2ccccc2)c(C)c1 401748 JBPIUKOTCREPNU-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA Nc1sc2c(c1C(=O)NC1CCCCC1)CCCCC2 2558510 VDVQSYPEPJEGSW-UHFFFAOYSA-N 292.448 3.662 0 50 CHAA COc1ccc(CNCCc2ccc(Cl)cc2)cc1 2573310 QENTZLVVHHHDSF-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA COc1ccccc1OCCCOc1ccc(C)cc1 2904434 XTIVYTGKSGDDOD-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA Fc1ccc(-c2cc(C(F)(F)Cl)n3nccc3n2)cc1 2756197 HVXCFKAOIDLBJB-UHFFFAOYSA-N 297.667 3.824 0 50 CHAA CC(C)(C)C1=C[C@H](O)n2c(nc3ccccc32)S1 4386309 GXTLFEGBVINSBL-LBPRGKRZSA-N 260.362 3.563 0 50 CHAA COc1ccc(-c2n[nH]cc2-c2ccc(F)cc2)c(O)c1 4643798 OKQAODDUGOVSLD-UHFFFAOYSA-N 284.290 3.597 0 50 CHAA CC(C)C[C@H](NC1CSCCSC1)c1cccnc1 67955851 BERAAPHPPWCDNF-HNNXBMFYSA-N 296.505 3.607 0 50 CHAA Fc1cc(S)c(Br)cc1Br 36533077 WRSGBQOTQHQHFN-UHFFFAOYSA-N 285.963 3.639 0 50 CHAA Cc1ncc(C(C)C)c(-c2ccc(CN(C)C)cc2)n1 97679999 NBPUVXLZRZZKGH-UHFFFAOYSA-N 269.392 3.637 0 50 CHAA CC[C@H]1CCN1Cc1nc2cc(C(F)(F)F)ccc2o1 292297366 CXLDMBHWENWJBK-JTQLQIEISA-N 284.281 3.831 0 50 CHAA CCCCS[C@@H](C)C(=O)Nc1c(C)cccc1O 179559319 VOVFBWDZKCJLOU-NSHDSACASA-N 267.394 3.561 0 50 CHAA CCCOC[C@H]1CCN(Cc2cccc(OC(F)F)c2)C1 670451876 ZCPBOEMKDUXZJY-AWEZNQCLSA-N 299.361 3.537 0 50 CHAA Cc1cc(SCc2ccncc2)nc(-c2ccccn2)n1 1472886059 LJBRXVKJALXRBR-UHFFFAOYSA-N 294.383 3.534 0 50 CHAA O=C(O)c1c(-c2ccc(Cl)cc2)noc1C(F)(F)F 86014486 ZJHAYVJVAXHPHX-UHFFFAOYSA-N 291.612 3.712 0 50 CHAA in-vitro Cc1csc([C@H](C)CNc2nc(CC(C)C)ns2)n1 302485896 YZUZVINOFVSSJJ-SECBINFHSA-N 296.465 3.717 0 50 CHAA O=C(c1csc(Cl)c1)N(CC(F)(F)F)C1CCC1 187988501 IAUGAWVZTOSMIR-UHFFFAOYSA-N 297.729 3.959 0 50 CHAA O=C(O)c1cccc(-c2cccc(Oc3cnccn3)c2)c1 581827093 CFTQXBNAGHOUPS-UHFFFAOYSA-N 292.294 3.634 0 50 CHAA CCNc1cc(C)ccc1NC(=O)Cc1ccsc1 252503756 VGPRRYILZTVVGD-UHFFFAOYSA-N 274.389 3.670 0 50 CHAA Cc1nc2ccccc2n1CC(=O)Nc1cccc(Cl)c1 5627971 BPEYQHVWEVAIPK-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA CCOc1cccc(NC(=O)CCc2ccc(C)cc2)c1 13674293 LXAWMFISLRREBR-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA Cc1ccc(-c2nc3c(Cl)cccc3c(=O)o2)cc1 16622501 NICJHHDNXACXLR-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA Cc1cc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)cnc1Cl 859781474 QJOUJYCOJOBGIF-RRFJBIMHSA-N 298.773 3.568 0 50 CHAA CCC[C@@H](C)C(=O)Nc1cccc(Br)c1 30675 GVLNBCTVDISGDG-SECBINFHSA-N 270.170 3.824 0 50 CHAA CN(C)c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 191180 POPOHICIAVUBQK-UHFFFAOYSA-N 263.344 3.810 0 50 CHAA Cc1ccc(O)c(NC(=S)Nc2ccccc2)c1 357894 IWTSZDMGUWBRDZ-UHFFFAOYSA-N 258.346 3.510 0 50 CHAA COC[C@H](C)OC(=O)Nc1ccc(Cl)c(Cl)c1 390095 LBMKDMODTCUEHT-ZETCQYMHSA-N 278.135 3.577 0 50 CHAA Cc1ccc(CNC(=O)[C@H](C)SCc2ccccc2)cc1 452017 XZQOTIUVENCCFR-HNNXBMFYSA-N 299.439 3.933 0 50 CHAA Cc1cc(OCC(=O)N(C)c2ccccc2)ccc1Cl 455268 GLLGMVBUXLZRHM-UHFFFAOYSA-N 289.762 3.690 0 50 CHAA Fc1cccc(NC2CCN(CCc3ccccc3)CC2)c1 766481 NDGQTNDWAZPEQV-UHFFFAOYSA-N 298.405 3.945 0 50 CHAA CCC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 2519837 HCILDZHGAKQADS-UHFFFAOYSA-N 267.328 3.840 0 50 CHAA Cc1nc(N(C)Cc2csc(C(C)C)n2)nc(C)c1C 2356154827 LVQXAPIQOKOUTJ-UHFFFAOYSA-N 290.436 3.618 0 50 CHAA CCCC[C@H](CC)C(=O)Nc1nnc(C(F)(F)F)s1 2813373 MNSPMGMMJFURAB-ZETCQYMHSA-N 295.330 3.712 0 50 CHAA CCCNCc1cc(OCC)c(OCC)cc1Cl 2884243 JSJVWJVYGRVNCD-UHFFFAOYSA-N 271.788 3.637 0 50 CHAA Clc1ccc(OCCn2ccnc2)c2ccccc12 3876250 KXNPESKMWXONKH-UHFFFAOYSA-N 272.735 3.769 0 50 CHAA COc1ccc(CNC[C@H](C)c2ccccc2)cc1 10475403 DPNBCHNGXQMDIW-AWEZNQCLSA-N 255.361 3.589 0 50 CHAA CC(=O)c1cccc(-c2c(C)nn(-c3ccccc3)c2N)c1 67894249 VKJSUZNDKJWNNS-UHFFFAOYSA-N 291.354 3.633 0 50 CHAA Cc1ccc(-c2nc(CN3CCSCC3)c(C)o2)s1 64131657 WEIQDEJJOCVYNI-UHFFFAOYSA-N 294.445 3.569 0 50 CHAA C[C@H](c1ccccc1-n1cccn1)n1ccnc1C1CC1 72144747 VULHJHKPBYQLEB-CYBMUJFWSA-N 278.359 3.556 0 50 CHAA CSC[C@H](C)N(C)C(=O)c1ccc(C(F)(F)F)cc1 132309742 WYCNBOHCSMCIJM-VIFPVBQESA-N 291.338 3.529 0 50 CHAA Nc1cccc(C(=O)N2CCC[C@H]2CCc2ccccc2)c1 178404995 XWYOJPGOBDIBLL-SFHVURJKSA-N 294.398 3.506 0 50 CHAA CC(C)n1ncnc1-c1cccc([C@@H](C)N2CCCC2)c1 426370421 IASNHXNQCZDPFY-CQSZACIVSA-N 284.407 3.683 0 50 CHAA COC(=O)c1cncc(-c2ccc(Cl)c(Cl)c2)c1 97757289 LNJKNYCNSSODGP-UHFFFAOYSA-N 282.126 3.842 0 50 CHAA COc1ccccc1CCC(=O)N[C@H](C)C1=CCCCC1 824816130 IKTCNSPKXRSOMM-CQSZACIVSA-N 287.403 3.633 0 50 CHAA COc1ccc(C(=O)COc2cc(C)ccc2C)cc1 475551 XRERYNUPQKYBDP-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA CC(C)N(C)C[C@@H](C)NC1(Cc2ccc(Cl)cc2)CC1 1506419662 HLPDVJXRHCMLLI-CQSZACIVSA-N 294.870 3.733 0 50 CHAA COc1ccc(Cn2nnc3ccccc32)c2ccccc12 5358383 YRQTWZHGSZNCNX-UHFFFAOYSA-N 289.338 3.641 0 50 CHAA CC(C)N[C@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21 12466980 HUPXIYRLGBLRAH-ZDUSSCGKSA-N 275.440 3.786 0 50 CHAA Cc1ccc(-c2nccn2[C@@H](C)CN(C)C)c2cccnc12 1857687694 ADHHHNAMSJUCEP-AWEZNQCLSA-N 294.402 3.529 0 50 CHAA Cc1nc(-c2nccn2[C@@H]2CCCc3ccccc32)cn1C 1857718248 QDTALKFGVCKOQB-QGZVFWFLSA-N 292.386 3.518 0 50 CHAA COc1ccc(C=O)cc1OCc1ccccc1Cl 2571657 JPLWJAASTJIKBC-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro Cc1cnc([C@H](C)N(C)Cc2cc3ccccc3o2)cn1 428209369 QTIJUULPSRTRMT-ZDUSSCGKSA-N 281.359 3.724 0 50 CHAA N[C@H](c1ccccc1)c1ccc(C(F)(F)F)cc1 335640 AKMMVPFDNDRZLO-CYBMUJFWSA-N 251.251 3.754 0 50 CHAA Cc1cc(C)cc(OCC(=O)Nc2cc(F)ccc2F)c1 371087 LFOYXAKFRZEPTR-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA Cc1cc(OCC(=O)Nc2ccccc2F)ccc1Cl 128437 RTTZFHPYGQVSPR-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA O=C(Nc1cccnc1Cl)c1ccc(F)cc1Cl 160172 ZTFAIODYRNJODX-UHFFFAOYSA-N 285.105 3.780 0 50 CHAA COc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1 236017 DKBGDVKITVBKPN-GFCCVEGCSA-N 270.332 3.578 0 50 CHAA CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 260995 LGNQWWNHKHRIAU-UHFFFAOYSA-N 268.341 3.922 0 50 CHAA CCNc1cc2oc(=O)cc(C(F)(F)F)c2cc1C 266374 NRZJOTSUPLCYDJ-UHFFFAOYSA-N 271.238 3.552 0 50 CHAA C[C@H]1CCCC[C@@H]1Cn1c(=O)sc2ccccc21 404906 JHEVLGJJLYARCJ-NWDGAFQWSA-N 261.390 3.889 0 50 CHAA CCC[C@@H](C)C(=O)Nc1ccccc1Br 456358 DSUGLEWBONMUDU-SECBINFHSA-N 270.170 3.824 0 50 CHAA Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1 613471 RLAPDBJXZHVVCY-UHFFFAOYSA-N 269.329 3.654 0 50 CHAA CCOCCCNCc1ccccc1OCc1ccccc1 2178109 HJVLPYHYXNHOHO-UHFFFAOYSA-N 299.414 3.782 0 50 CHAA CC1CCN(C(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)CC1 2900419 XUTRDPRVRHWBAM-ZYHUDNBSSA-N 290.234 3.836 0 50 CHAA CC[C@@H](C)NC(=O)CCSc1ccc(Cl)cc1 2964097 XYKNSTGHJQSNGR-SNVBAGLBSA-N 271.813 3.737 0 50 CHAA O=C(NC(C(F)(F)F)C(F)(F)F)OC1CCCCC1 198258 CKNGEVQLYHOZKU-UHFFFAOYSA-N 293.207 3.539 0 50 CHAA biogenic Cc1cnccc1CN(C)Cc1cc2ccccc2o1 65410859 OAHLAKIXZCPXRL-UHFFFAOYSA-N 266.344 3.768 0 50 CHAA O=C(CC(F)(F)F)Nc1cccnc1-c1ccccc1 152546688 BATLSKXGBOTIEN-UHFFFAOYSA-N 280.249 3.640 0 50 CHAA Cc1cc2cccc(C(=O)N3CCc4ccccc4C3)c2o1 97288758 DVKKEQOFVCINMU-UHFFFAOYSA-N 291.350 3.940 0 50 CHAA C[C@H](Cc1cccs1)Nc1ncnc2cc(F)ccc12 95363666 KEBGJUTXZMHZOS-SNVBAGLBSA-N 287.363 3.874 0 50 CHAA CC(C)C[C@@H](C(=O)Nc1ccc(Cl)cn1)n1cccc1 575443329 ZJGUSFCRCWQTCW-ZDUSSCGKSA-N 291.782 3.762 0 50 CHAA Cc1ccc2ccc3nc(-c4ccc(O)cc4)cn3c2n1 585145580 COWOZKIBUQTIRM-UHFFFAOYSA-N 275.311 3.564 0 50 CHAA CCN1CCCC[C@H]1CNCc1ccc2cc(O)ccc2c1 952963044 FEKDARJRBLGYMF-SFHVURJKSA-N 298.430 3.509 0 50 CHAA COc1cccc(-c2cc(O)cc(Cl)c2)c1F 65343299 ICUMVTUMOGNIIL-UHFFFAOYSA-N 252.672 3.860 0 50 CHAA in-vitro c1cc(N2CCC[C@@H]2C2CCCCC2)nc(C2CC2)n1 170626208 WRFBUWXONAPLII-OAHLLOKOSA-N 271.408 3.903 0 50 CHAA CC(C)(C)c1cc(NC(=O)Cc2ccccc2Cl)no1 12381598 XBEYNPZZCCLJIM-UHFFFAOYSA-N 292.766 3.807 0 50 CHAA Cc1ccc(OCC(=O)Nc2cc(C)ccc2F)c(C)c1 13331757 IIXIDKGZSOXYCI-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA CC(C)(C)OC(=O)C([Si](C)(C)C)[Si](C)(C)C 169837616 QDQNUGPFAAPFEX-UHFFFAOYSA-N 260.526 3.914 0 50 CHAA O=C1S/C(=C/c2ccccc2)C(=O)N1c1ccccc1 1560282 IDLXBFUTWNUDIE-SDNWHVSQSA-N 281.336 3.928 0 50 CHAA Brc1cnc(C2=CCOCC2)c2ccccc12 1857787268 CHUVWLOCLYKZDZ-UHFFFAOYSA-N 290.160 3.801 0 50 CHAA Cc1cc(C(=O)N2CC[C@H](C3CCCCC3)C2)[nH]c1C 1875342648 AXPRURJMIWCIHR-HNNXBMFYSA-N 274.408 3.674 0 50 CHAA O=c1sc2ccccc2n1Cc1ccccc1Cl 271597 OHHZLGDXPYWUAW-UHFFFAOYSA-N 275.760 3.765 0 50 CHAA CSc1ccc(Cl)c(C(=O)NCc2ccco2)c1 291468 SVXVEBYNNBQSPT-UHFFFAOYSA-N 281.764 3.585 0 50 CHAA Cc1cc(Nc2ccc(O)cc2)c2ccccc2n1 534398 WHTXSCUAVHWJSF-UHFFFAOYSA-N 250.301 3.992 0 50 CHAA Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1 2494084 QFGHANDYKKUADO-UHFFFAOYSA-N 258.365 3.737 0 50 CHAA Clc1cccc(OCCCCN2CCCC2)c1 2497259 AYXKIPILEYYCCV-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1N 2655189 VOIKQRXCKXHXNF-UHFFFAOYSA-N 281.764 3.827 0 50 CHAA CCCCOCCCNC(=O)C[C@H](C)c1ccccc1 2743527 YCNSKDIRTUCLJW-HNNXBMFYSA-N 277.408 3.503 0 50 CHAA COc1ccc(OCCCOc2ccccc2F)cc1 2904729 AFIPIFILCWZQGE-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA Cc1nc2c(N3CCC[C@H]3c3ccccc3C)ncnc2o1 55369585 JWVXFVGLRGLYLW-AWEZNQCLSA-N 294.358 3.576 0 50 CHAA OCCc1nc2ccccc2n1CCC1CCCCC1 8786088 GHNDEQIASWTSJE-UHFFFAOYSA-N 272.392 3.542 0 50 CHAA CC[C@@H]1CCCCN1c1nnc(-c2ccc(C)s2)n1C 225687538 ISWWOETZWMLGSK-GFCCVEGCSA-N 290.436 3.621 0 50 CHAA CC1=Nc2ccccc2N(Cc2ccccc2)C(=O)C1 100898142 SKUWOQJFMJLLLN-UHFFFAOYSA-N 264.328 3.716 0 50 CHAA CCOC(=O)c1csc(Cc2cccc(Cl)c2)n1 106424643 OGHBTTVCZQGEGU-UHFFFAOYSA-N 281.764 3.564 0 50 CHAA O=C(O)c1c(Cl)cc(Br)c(Cl)c1F 36532827 NABZUAHIFQFLAU-UHFFFAOYSA-N 287.899 3.593 0 50 CHAA C[C@H](c1ccc(-c2csc(C(=O)O)c2)cc1)N(C)C 32598250 PUTNVAXAGJDPPM-SNVBAGLBSA-N 275.373 3.736 0 50 CHAA CC(=O)N[C@H](C)c1ccc(-c2ccc(F)c(F)c2)cc1 426403519 MUTRCKASTAWCRN-SNVBAGLBSA-N 275.298 3.829 0 50 CHAA CCCc1nc(C(=O)N[C@@H](C)Cc2cccs2)cs1 91694890 ONPGQMNZHLWNMD-JTQLQIEISA-N 294.445 3.518 0 50 CHAA CC(C)C[C@@H](C(=O)N1CCc2ccccc2C1)n1cccc1 575443456 WYVJLTXPXRYZAO-SFHVURJKSA-N 296.414 3.660 0 50 CHAA O=C(C[C@@H](c1ccccc1)c1ccco1)NCc1ccco1 827802444 MVXIVSXQMRKLBB-INIZCTEOSA-N 295.338 3.711 0 50 CHAA CC(C)c1ccc([C@@H]2CCCCN2CCC(=O)O)cc1 581741643 LAWSNDAIDUNECG-INIZCTEOSA-N 275.392 3.812 0 50 CHAA Clc1ccccc1CNc1cccc(-c2nc[nH]n2)c1 584509034 DEZCKELFWIKVFN-UHFFFAOYSA-N 284.750 3.737 0 50 CHAA CC[C@@H](NC(=O)NC1CCCCC1)c1ccccc1 6727111 QSZPCLNTVDKPBW-OAHLLOKOSA-N 260.381 3.770 0 50 CHAA O=C(O)c1ccccc1OCc1c(F)cccc1Cl 11833368 OSYLQTGYMDLYGS-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA O=C(Nc1cc(F)ccc1F)c1ccc(Cl)s1 13325553 OYDXGSJDMXXEKW-UHFFFAOYSA-N 273.691 3.932 0 50 CHAA CS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 16488690 YGOFDNVCADVZHW-UHFFFAOYSA-N 297.763 3.504 0 50 CHAA Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)C(C)(C)C)n1 19081401 BJBXSYRQVKVKMT-GFCCVEGCSA-N 297.830 3.563 0 50 CHAA c1ccc2nc(-c3nccn3C3(C4CC4)CC3)ccc2c1 1857674523 LWUVNTPMMNTTCK-UHFFFAOYSA-N 275.355 3.997 0 50 CHAA CCC(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1C 471325 AWJFOCMXMJLECW-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA COC(=O)c1ccc(CSc2nc3ccccc3o2)cc1 620831 GIZBVPAOYYGNLE-UHFFFAOYSA-N 299.351 3.907 0 50 CHAA CC(C)NC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2172078 GDXNQHIXMJGTCU-UHFFFAOYSA-N 280.677 3.889 0 50 CHAA CC(C)(C)c1ccc(-c2noc(CC[C@@H]3CCNC3)n2)cc1 843226957 JMGQNIWPEQELDR-CYBMUJFWSA-N 299.418 3.576 0 50 CHAA Oc1cccc2sc(-c3cnn(-c4ccncc4)c3)cc12 1875339684 UBKZVZQDBRAXJZ-UHFFFAOYSA-N 293.351 3.855 0 50 CHAA Nc1cc(C(F)(F)F)c(Cl)cc1Br 40564678 XVITUACFGUYVKU-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA in-vitro Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(F)cc2)cc1 179955 XIYYIJMNJAUFBO-MRXNPFEDSA-N 287.359 3.913 0 50 CHAA Cc1ccccc1OCCC(=O)Nc1ccc(F)c(F)c1 319222 CKUJEYNUQTXBJL-UHFFFAOYSA-N 291.297 3.681 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)c1ccccc1F 1059790 ROFWDWBZKHHBRP-CQSZACIVSA-N 271.335 3.577 0 50 CHAA Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1 1390544 XUYXSEVDAHKAQM-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA O=C(Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2 4833815 QHOQBJVTBYWUPR-UHFFFAOYSA-N 297.442 3.952 0 50 CHAA FC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2ccnn21 2766466 KPMVYNZUQPQUAR-IONNQARKSA-N 273.283 3.605 0 50 CHAA COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C 9140039 LADPBSJFJQVGJB-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA C[C@@H](c1ccccc1)n1cnnc1CCc1ccccc1 67856079 BSEJUZQPUCIECY-HNNXBMFYSA-N 277.371 3.673 0 50 CHAA O=C(Nc1cccnc1-c1cnc2ccccc2c1)C1CC1 67785704 IEEGZWORTKAPCA-UHFFFAOYSA-N 289.338 3.645 0 50 CHAA CN(CC[C@@H]1CCCCO1)Cc1ccc(F)c(Cl)c1 215986356 WHWOMVRWIWUUEW-ZDUSSCGKSA-N 285.790 3.870 0 50 CHAA CCc1cnc(C)nc1N[C@@H](c1ccccn1)C(C)C 65529969 QTILIVVFKRHIBS-OAHLLOKOSA-N 270.380 3.552 0 50 CHAA CCc1ccnc(-c2noc(-c3ccc(C(C)C)cn3)n2)c1 354168879 FYAJUQNNFMYURF-UHFFFAOYSA-N 294.358 3.879 0 50 CHAA O=C(c1ccccc1CCc1ccccc1)N1CCCC1 1064924 WTDATDWOGBLXCI-UHFFFAOYSA-N 279.383 3.708 0 50 CHAA O=C(O)[C@@H](Cc1ccc(O)cc1)c1cccc2ccccc12 71772159 ZKRUCPOTLVEBGO-SFHVURJKSA-N 292.334 3.956 0 50 CHAA CC(C)[C@@H](CO)CCCSCc1ccccc1 43763530 JVPXKACZLBTVSK-OAHLLOKOSA-N 252.423 3.965 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2nc[nH]c2C)C1 91738395 HRJYQTSPKDDCQO-KRWDZBQOSA-N 289.423 3.593 0 50 CHAA CN1[C@H](c2ccccc2)C[C@@](C)(O)C[C@@H]1c1ccccc1 239433770 YKVNCLSIBPRPTL-BWTSREIZSA-N 281.399 3.946 0 50 CHAA Cc1ccc(NC(=O)c2cccs2)cc1Cl 256658 QKWCTGSFVYAMRD-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA CCc1cnc(C)nc1N[C@@H](CC)c1cccs1 952870065 RCOKXOLFMBKDOU-LBPRGKRZSA-N 261.394 3.972 0 50 CHAA CC1=CC[C@](C)(C(=O)N2CCC[C@H](c3cccnc3)C2)CC1 633537551 RSHIWUFBYCLNQR-HKUYNNGSSA-N 298.430 3.924 0 50 CHAA O=C(O)/C=C/c1ccc(OCc2ccccc2F)cc1 5061638 QISKGXAMXJUFSG-JXMROGBWSA-N 272.275 3.503 0 50 CHAA OCc1ccc(Oc2ccc(Br)cc2)cc1 20435351 GJIZQCNMCIBKAD-UHFFFAOYSA-N 279.133 3.734 0 50 CHAA in-vitro CC(C)Cc1cn[nH]c1[C@@H]1CCCN(Cc2ccco2)C1 19788936 CKKPAZQIXXQEFD-CQSZACIVSA-N 287.407 3.581 0 50 CHAA CC(=O)c1c(F)cncc1N1CCCCCCCC1 894090622 WHDJVDFSSHYRTF-UHFFFAOYSA-N 264.344 3.584 0 50 CHAA Cc1cc(C(=O)Nc2ccc(C(C)(C)C)nn2)c(C)s1 118231488 ZDDSXBULPCRJMQ-UHFFFAOYSA-N 289.404 3.705 0 50 CHAA CC[C@@H](C(=O)N1CCc2ccccc21)c1ccccc1 30711 NXIITAWWFFFKTL-MRXNPFEDSA-N 265.356 3.770 0 50 CHAA Cc1cc(NC(=O)c2cccc(Cl)c2)cc(C)c1O 92422 CUUMQAZZNLCVSP-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA O=C(NCc1ccccc1)Nc1ccc(Cl)cc1 143525 LPAFKALFDTZCSC-UHFFFAOYSA-N 260.724 3.662 0 50 CHAA O=C(O)[C@H](Sc1cnc2ccccc2n1)c1ccccc1 156732 HCPSYWQSQVFIRP-OAHLLOKOSA-N 296.351 3.548 0 50 CHAA Cc1cccc(OCC(=O)Nc2nc3ccccc3s2)c1 449222 NTJUIOTWFGINDP-UHFFFAOYSA-N 298.367 3.622 0 50 CHAA COc1ccc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc1 473303 KALCUPJKZWNVOK-LBPRGKRZSA-N 299.345 3.816 0 50 CHAA CC(=O)N1c2ccc(F)cc2[C@@H](C)CC12CCCC2 527918 IDNZIBIHMGGZFI-NSHDSACASA-N 261.340 3.999 0 50 CHAA COc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl 557666 LKTXRVWBVKLAPE-UHFFFAOYSA-N 298.795 3.943 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cccnc1 1055487 OLPWWQCODHCEPG-UHFFFAOYSA-N 284.359 3.640 0 50 CHAA CC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl 1287981 ULQZYDDZLCABPO-UHFFFAOYSA-N 299.761 3.696 0 50 CHAA Cc1ccc(C)c([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)c1 1461161 DAUPVAXQUGFYHC-CYBMUJFWSA-N 295.338 3.506 0 50 CHAA COc1ccc([C@H](O)Cc2ccc3ccccc3n2)cc1 1494989 FBZNXNGYOHLNQT-GOSISDBHSA-N 279.339 3.520 0 50 CHAA Cc1c(Cl)cccc1OCc1ccc2c(n1)NCC2 2356155187 BAFOIYIPOPIVDP-UHFFFAOYSA-N 274.751 3.590 0 50 CHAA CC(=O)c1cccc(OCc2cnc(Cl)s2)c1 2574856 RFQDYUIPLDLTSP-UHFFFAOYSA-N 267.737 3.578 0 50 CHAA Clc1ccc(SCCCCn2cncn2)cc1 2845281 IHXYEQMXUPRGBI-UHFFFAOYSA-N 267.785 3.504 0 50 CHAA CC[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1 6731961 PLPJTLDUEOMDMJ-MRXNPFEDSA-N 299.370 3.585 0 50 CHAA CC(C)n1ncc2[nH]c(/C=C/c3ccccc3)nc21 20233513 PYZOIJHOEXINLO-CMDGGOBGSA-N 252.321 3.511 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1ccc(Cl)cc1Cl 501276515 WWDWVGSCBDWBLC-SNVBAGLBSA-N 272.175 3.656 0 50 CHAA CN(C)Cc1c(C(=O)c2ccccc2)oc2ccccc12 43191095 KRYRPLBWLKPZET-UHFFFAOYSA-N 279.339 3.725 0 50 CHAA Cc1cc(C(F)(F)F)ccc1I 91675731 IRCKGZNGYDUSAN-UHFFFAOYSA-N 286.034 3.618 0 50 CHAA COC(=O)c1ccccc1-c1ccc(Cl)cc1OC 97757050 KLSLNTHHNGDDHT-UHFFFAOYSA-N 276.719 3.802 0 50 CHAA O=C(Nc1ccncc1)N1CCCC[C@@H]1Cc1ccccc1 299678601 QSCKRUIPBWUQJC-QGZVFWFLSA-N 295.386 3.711 0 50 CHAA CC[C@H](C)Oc1ccccc1CN(C)Cc1cscn1 822645494 SASHIYUDUAVTDZ-ZDUSSCGKSA-N 290.432 3.952 0 50 CHAA Cc1occc1CNc1cccc(N=S(C)(C)=O)c1 585118595 VKGNPQOYUJPXBI-UHFFFAOYSA-N 278.377 3.559 0 50 CHAA O=C(NCCSc1ccccc1)Nc1ccccc1 18182402 YAAOGANEPJARDC-UHFFFAOYSA-N 272.373 3.600 0 50 CHAA O=C(Cc1ccc2c(c1)CCCC2)NC1CCCCC1 1062199 ICRPDLHRDACJKT-UHFFFAOYSA-N 271.404 3.557 0 50 CHAA O=C1OC(c2ccccc2F)=N/C1=C/C=C/c1ccccc1 187742 WCPZDGRIPZJFTL-LVEAOLTQSA-N 293.297 3.726 0 50 CHAA Cc1n[nH]c(C)c1CN[C@H]1CCCCc2ccccc21 225480005 MUNOEHIQUHMUQD-KRWDZBQOSA-N 269.392 3.584 0 50 CHAA CC[C@H](C)NCCOCCOc1cccc(C(C)C)c1 2822957 ZATYJKIKMXKVMW-HNNXBMFYSA-N 279.424 3.594 0 50 CHAA Cc1ccc(C(C)C)cc1OCCCN1CCCC1 3001750 GBYXKUWJLSAVOP-UHFFFAOYSA-N 261.409 3.983 0 50 CHAA COc1nc2ccccc2cc1-c1sc(C)nc1C 1875245734 NZPSWRIHVKULRY-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA C=CCN(Cc1ccco1)C(=O)[C@H]1C[C@@H]1c1ccccc1 209918410 MUNIVVPJYONSIJ-SJORKVTESA-N 281.355 3.598 0 50 CHAA Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)c1 443322 PDRXYPVMVSFCMS-ZHACJKMWSA-N 296.395 3.521 0 50 CHAA C[n+]1c(/C=C/c2ccccc2)sc2ccccc21 5677328 KJCPOALBXTXZKU-VAWYXSNFSA-N 252.362 3.896 0 50 CHAA Clc1cccc(Cl)c1CNCc1cccnc1 5322999 GAASKWJATDKLAP-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA c1ccc(CCNc2cc(-c3ccccc3)ncn2)cc1 1286843 WTDSCKZRJOINJP-UHFFFAOYSA-N 275.355 3.798 0 50 CHAA CCCOc1ccc(/C=C/C(=O)N2CCCCCC2)cc1 1778360 CHGHBNKXQBKGNN-FMIVXFBMSA-N 287.403 3.891 0 50 CHAA biogenic c1cncc(CCn2ccnc2C2CCCCC2)c1 71776386 DPYNGTCZGXQCHL-UHFFFAOYSA-N 255.365 3.569 0 50 CHAA CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 181279 ULFKTRMEKNZDRI-UHFFFAOYSA-N 279.339 3.906 0 50 CHAA Cc1nc2ccccc2c(C(=O)O)c1-c1ccccc1 291519 GRHDYCQGEGLWCR-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA CC(C)=CCOc1ccc2c3c(c(=O)oc2c1C)CCC3 388780 BFWKNDJMMDSBLL-UHFFFAOYSA-N 284.355 3.935 0 50 CHAA biogenic O=C(Nc1ccc(F)c(F)c1)[C@@H]1C[C@H]1c1ccccc1 441606 ICQOAWOCSOHASF-QWHCGFSZSA-N 273.282 3.707 0 50 CHAA CC(=O)Nc1cc(NC(=O)c2cccs2)ccc1Cl 451883 BBILODSATBECLK-UHFFFAOYSA-N 294.763 3.612 0 50 CHAA c1ccc(CSc2nnc(-c3ccco3)o2)cc1 499380 SIDIOYPYAKCOQQ-UHFFFAOYSA-N 258.302 3.622 0 50 CHAA COC(=O)c1ccc(OCc2ccccc2Cl)cc1 608990 MNRSVFXJNTUKMK-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA Fc1ccc(NC(=S)Nc2ccc(Cl)cn2)c(F)c1 610581 WBGUOCIFMFIREB-UHFFFAOYSA-N 299.733 3.822 0 50 CHAA CCCSc1nc2sc3c(c2c(=O)[nH]1)[C@@H](C)CCC3 2867316 CKNKXUCJJRIYED-QMMMGPOBSA-N 294.445 3.927 0 50 CHAA Cc1nc(NC(=O)c2ccccc2O)sc1C(C)C 2903255 HNEAWSQGHFMCAI-UHFFFAOYSA-N 276.361 3.533 0 50 CHAA CCOc1cccc(OCCOc2ccc(F)cc2)c1 2991400 TXKNYJPFWXQZQI-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA CSc1ccccc1NC(=O)c1cc(CC(C)C)on1 3909118 SHQQIBNGLRBJNE-UHFFFAOYSA-N 290.388 3.847 0 50 CHAA aggregator CCOC(=O)c1ccc(N[C@@H](C)c2ccccc2)c(N)c1 4343399 FQLVXJMZSUWDOB-LBPRGKRZSA-N 284.359 3.619 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2 4705788 DVMAUGGKVWJBDV-IREHDKGXSA-N 272.388 3.609 0 50 CHAA in-vitro Cc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1 6533856 ULZZRAYOQWREQK-UHFFFAOYSA-N 281.384 3.840 0 50 CHAA S=C(Nc1ccc(Cl)cc1)Nc1ccccn1 8555461 NQGQESLZYNUKTB-UHFFFAOYSA-N 263.753 3.544 0 50 CHAA O=C(c1ccc(OCCc2ccccc2)cc1)N1CCCC1 8564239 WUESOBNQGJZGGH-UHFFFAOYSA-N 295.382 3.544 0 50 CHAA Cc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)c1C 9028998 LIELEGDUYOKVFE-GFCCVEGCSA-N 281.355 3.879 0 50 CHAA CN1[C@@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1 54957090 UICNNPDZLGFJRO-QZTJIDSGSA-N 265.356 3.764 0 50 CHAA CCOc1ccc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 104288394 GITAKVTZYVRZDB-HPZZRFSDSA-N 287.403 3.640 0 50 CHAA COC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1 3874249 CPJBKHZROFMSQM-LLVKDONJSA-N 258.292 3.769 0 50 CHAA biogenic,in-vitro C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(Cl)c(Cl)c1 22078193 NDOZPBNTVAXUDP-NHYWBVRUSA-N 299.245 3.662 0 50 CHAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc2ccccc2c1 22078273 RUZOSVXUXMDZIJ-BEFAXECRSA-N 280.415 3.508 0 50 CHAA CCCc1cnc(-c2ccc(C)c3ncccc23)nc1 65455040 YOMSMELVRGRXNX-UHFFFAOYSA-N 263.344 3.953 0 50 CHAA COc1ccc(N(C(=O)c2ccncc2)[C@@H](C)C2CC2)cc1 124603943 DVPBQANWMSAYAG-ZDUSSCGKSA-N 296.370 3.536 0 50 CHAA O=C(c1cc(C2CC2)no1)N1CCCC[C@H]2CCCC[C@@H]21 252507653 WQQIOUMSBNGODC-HIFRSBDPSA-N 288.391 3.737 0 50 CHAA Cc1c([C@H](C)NCc2ccc(F)cc2)cnn1C(C)C 252536338 IEWDEEFLTPHGQJ-LBPRGKRZSA-N 275.371 3.762 0 50 CHAA C[n+]1cccc([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)c1 229822766 RSUINDYISXUKNH-HCXYKTFWSA-N 284.423 3.868 0 50 CHAA biogenic O[C@@H]1CCN(Cc2cccc3ccccc23)[C@@H](C2CC2)C1 1772703503 XSLYVYFUYDVIQL-IEBWSBKVSA-N 281.399 3.575 0 50 CHAA CNC(=O)C[C@@H](c1ccccc1)c1ccccc1Cl 12048904 KEBCIVHDEIQTRY-AWEZNQCLSA-N 273.763 3.608 0 50 CHAA COc1cccc2cc(CSC)c(-c3c[nH]c(C)n3)nc12 19221899 FGLSXBRYQHVBDB-UHFFFAOYSA-N 299.399 3.805 0 50 CHAA Cc1ccc(Cl)c(-c2nccn2[C@H]2CCOC2)c1F 1857676435 STEGYPWXLDNJIW-JTQLQIEISA-N 280.730 3.612 0 50 CHAA COc1nc2ccccc2cc1-c1ccc([C@@H](C)O)cc1 1875250692 XHGDXCHCNFWTNB-GFCCVEGCSA-N 279.339 3.964 0 50 CHAA COc1cc2c(cc1OC)CN([C@@H]1CCC(C)(C)C1)CC2 344514462 LTFGROBHGZZLIE-OAHLLOKOSA-N 289.419 3.641 0 50 CHAA CC(C)(C)[C@H]1COC(c2cccc(-c3ccccc3)n2)=N1 114525593 YVXPCSYTPPMTHS-MRXNPFEDSA-N 280.371 3.940 0 50 CHAA Cc1cccc([C@H]2C[C@H](N=c3cc[nH]c4ccncc34)C2)c1 2325743378 YTRTWMJHGKDUQE-WKILWMFISA-N 289.382 3.718 0 50 CHAA c1cncc(CNc2c3c(nc4ccccc24)CCC3)c1 122797 KGKSYNMCYWYGFF-UHFFFAOYSA-N 275.355 3.731 0 50 CHAA Cc1ccccc1NC(=O)c1c(N)sc2c1CCCC2 127258 VNJKMIQMXNBGFR-UHFFFAOYSA-N 286.400 3.770 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@@H]1O[C@H]1c1ccccc1 157982 WDBQFPCVLLFPRH-GJZGRUSLSA-N 258.704 3.663 0 50 CHAA C[C@@H]1CCCCN1C1CCN(CCc2ccccc2)CC1 279676 CRUMGYMOSHONKN-QGZVFWFLSA-N 286.463 3.568 0 50 CHAA CC(=O)Nc1ccc2ccccc2c1Br 392734 ANOJTMSMKHYLBB-UHFFFAOYSA-N 264.122 3.561 0 50 CHAA COC(=O)c1c(-c2ccc(C(C)C)cc2)csc1N 442708 SNPDDVOTBJHGPB-UHFFFAOYSA-N 275.373 3.907 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)OCO2 475811 WBIAALUDHGAOCF-UHFFFAOYSA-N 297.354 3.792 0 50 CHAA O=Cc1cccn1Cc1ccc(Cl)c(Cl)c1 615733 NXLQSORICMVTDU-UHFFFAOYSA-N 254.116 3.656 0 50 CHAA Cc1sc(NC(=O)C2CCC2)nc1-c1ccc(F)cc1 1055074 GNOHLFFDHUGSMJ-UHFFFAOYSA-N 290.363 3.996 0 50 CHAA Cc1cccc(Nc2nc3ccc(C)cc3n3cnnc23)c1 1059506 WEURYKXQMPYVLZ-UHFFFAOYSA-N 289.342 3.638 0 50 CHAA Cc1cc(Nc2cccc(-n3cccn3)c2)cn2ccnc12 2356163959 YLGIXLYIGWHOMR-UHFFFAOYSA-N 289.342 3.572 0 50 CHAA COc1ccccc1-c1noc(-c2ccccc2C)n1 2885320 LGNAEYFVFIFHAK-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)n1cnc2ccccc21 3876850 KYVMBLSCOSIGTE-JXMROGBWSA-N 266.275 3.529 0 50 CHAA CCCN(Cc1ccc(OC)c(C)c1OC)CC1CC1 6667534 WMCXZBYQOAKBMK-UHFFFAOYSA-N 277.408 3.634 0 50 CHAA Cc1ccc(-c2cnn3c(NC(C)C)cc(C)nc23)cc1 7636223 YPLGWWOCLNLKNF-UHFFFAOYSA-N 280.375 3.833 0 50 CHAA Cc1cccc(-c2nc(CN3C[C@H]4CC[C@H]3C4)c(C)o2)c1 101843346 RBNCYJPKOFUDHM-HOCLYGCPSA-N 282.387 3.943 0 50 CHAA Cc1ccc(N2CCN(Cc3sccc3C)CC2)cc1 55291970 XFFNIGNDFRAHHF-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA COc1ccc(Cl)cc1N1Cc2ccccc2C1=N 100745802 XYYLJJSQUGVNDN-UHFFFAOYSA-N 272.735 3.694 0 50 CHAA C[C@H](c1cccnc1)N(C)Cc1ccccc1OC(F)F 179141762 SXKBFJOFTOWUQR-GFCCVEGCSA-N 292.329 3.876 0 50 CHAA CN(C)c1ccc(Cl)cc1NC(=O)CC1CCCC1 69247781 OHTMYSNZGXZWQF-UHFFFAOYSA-N 280.799 3.925 0 50 CHAA Nc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1 35696773 ZXZYNQDLWJFJAP-UHFFFAOYSA-N 271.707 3.639 0 50 CHAA Cc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1 815087 QGZPNUGWIAAZNY-UHFFFAOYSA-N 284.359 3.666 0 50 CHAA COc1ccc(-c2ccc(C(=O)C3CC3)cc2)cc1 1386654 CASXYKFSVICGKG-UHFFFAOYSA-N 252.313 3.955 0 50 CHAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nccc3N2)cc1 2770881 QVIOHUHOVGIIIK-NWDGAFQWSA-N 281.281 3.852 0 50 CHAA c1ccc2[nH]c([C@@H]3CCCCN3Cc3cscn3)nc2c1 216468909 AONCXLAMQOTCHV-HNNXBMFYSA-N 298.415 3.747 0 50 CHAA CN(Cc1ccc([C@@H]2CCCCO2)o1)Cc1nccs1 215367217 VLLIKDWPOQKMIB-ZDUSSCGKSA-N 292.404 3.610 0 50 CHAA Nc1nccc(-c2cnc(-c3ccccc3Cl)s2)n1 221580275 KMEABKLIJCNTOY-UHFFFAOYSA-N 288.763 3.503 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(C)c(O)c2C)c(C)c1 177805157 UWLSMKFBFWFRLD-UHFFFAOYSA-N 269.344 3.878 0 50 CHAA CC1(C)O[C@H]2CCC34C=CCC3(CC=C4)CC[C@H]2O1 43762763 LTMYDZZEZZIUBC-HOBHPSKFSA-N 260.377 3.973 0 50 CHAA CCCn1nc(C2CC2)nc1-c1cc2ccccc2[nH]1 670440757 KOMDGTXYIQMZGT-UHFFFAOYSA-N 266.348 3.714 0 50 CHAA COC1(C(=O)N[C@H]2CCCc3sccc32)CCCCC1 185942738 BSVDODDKPRWJFB-ZDUSSCGKSA-N 293.432 3.591 0 50 CHAA Clc1ccc(B2Nc3cccc4cccc(c34)N2)cc1 169975116 DTZJYYHPSJQREU-UHFFFAOYSA-N 278.551 3.726 0 50 CHAA in-vitro CC(C)(C)[C@@H]1CN(C(=O)c2ccnc(O)c2)c2ccccc21 278492050 VVNLXVZZOGMJMR-CQSZACIVSA-N 296.370 3.577 0 50 CHAA CC(C)[C@@H](F)C(=O)N1CC2(CCC2)c2c(F)cccc21 784087300 VZCBXSLHVSLPAV-CQSZACIVSA-N 279.330 3.588 0 50 CHAA CC[C@@H]1CCc2sc(C(=O)Nc3ccon3)cc2C1 13745848 CNZXHHMRICAHKW-SECBINFHSA-N 276.361 3.503 0 50 CHAA Cc1nc(CCN2CCC[C@H]2c2ccccc2)cs1 163336573 VPCLOOZDQXEGNV-INIZCTEOSA-N 272.417 3.831 0 50 CHAA CCCCNC(=S)Nc1cccc(C(F)(F)F)c1 2824267 DEKYDHXLEZJPFA-UHFFFAOYSA-N 276.327 3.792 0 50 CHAA COc1cccc(-c2cccc3c2[C@@H](C)CC(=O)N3)c1OC 1875324010 YKQMQVNWYAHXSV-NSHDSACASA-N 297.354 3.817 0 50 CHAA COc1cc(OC)cc(C(=O)NC2CCCCCCC2)c1 62892 GAAFEICINCLNRL-UHFFFAOYSA-N 291.391 3.547 0 50 CHAA Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)OCO2 168514 YAOLWTZGQQZUNH-UHFFFAOYSA-N 289.718 3.629 0 50 CHAA CCN(C(=O)[C@H](C)Oc1ccc(F)cc1)c1ccccc1 469558 YDSPGPLEWCIMBE-ZDUSSCGKSA-N 287.334 3.646 0 50 CHAA O=Cc1cc(Cl)ccc1OC(=O)c1ccccc1F 1163455 NSYSDECYLJQMNC-UHFFFAOYSA-N 278.666 3.511 0 50 CHAA C[C@H](CCN(CCO)Cc1ccccc1)c1ccccc1 2497758 FTKVQIKBBWRAIS-QGZVFWFLSA-N 283.415 3.675 0 50 CHAA CCc1cc(Br)ccc1-n1ccc(C=O)c1 2534171 WYTDPRRPVAVWFX-UHFFFAOYSA-N 278.149 3.615 0 50 CHAA CCCCNC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 3995891 SIQBZSYIWWBCEK-ORVZXPRGSA-N 278.440 3.691 0 50 CHAA COc1cc(CNC2CCCCC2)cc(Cl)c1OC 4657530 DDQURXYJUQBVKD-UHFFFAOYSA-N 283.799 3.780 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(C)cc2C)c1 6731246 AXJZHHALHMKXDO-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA CCc1ccccc1NC(=O)Nc1cccc(C(=O)OC)c1 6742246 JQVKJKBYDUATRE-UHFFFAOYSA-N 298.342 3.680 0 50 CHAA CCOc1ccccc1[C@@H]1CC(=O)Nc2ccsc21 65362711 RGGPIAXJTSPKOD-NSHDSACASA-N 273.357 3.621 0 50 CHAA Cc1cccc(OCC(=O)Nc2ccccc2Cl)c1C 122254 MGNIPPIXYAYBKD-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2100022 LUJVUUWNAPIQQI-BGJMDTOESA-N 284.399 3.863 0 50 CHAA biogenic COc1ccc(-c2ccnn2C(C)C)c2cccnc12 426434988 SQDWGVKSZORVDT-UHFFFAOYSA-N 267.332 3.688 0 50 CHAA COC(=O)Cc1ccc(-c2cc(C)ccc2F)cc1 97757180 PSQXMDGVTCDYPN-UHFFFAOYSA-N 258.292 3.517 0 50 CHAA CC[C@H](C)NC(=O)N[C@@H]1CCCC[C@H]1C(C)(C)C 239038486 DGVMMHFVJFILKI-YNEHKIRRSA-N 254.418 3.689 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 246936397 BXOPIUFYQJHKJO-XXINRUCKSA-N 295.304 3.936 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 245328139 SAILSUJYPAJUGC-XXINRUCKSA-N 295.304 3.936 0 50 CHAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 246429104 CZNYJRCEGGWUIH-LRQZZLGCSA-N 291.778 3.579 0 50 CHAA CC(C)(CCO)Nc1ccc2c(c1)Cc1ccccc1-2 257373269 TXWLZMKGGXBIST-UHFFFAOYSA-N 267.372 3.831 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2CCCS2)n1 299748120 GCUHYKVVONWIBB-DCAQKATOSA-N 282.409 3.556 0 50 CHAA CCOC(=O)c1ccc(Cl)c(Cl)c1OC(F)F 263625399 ZOQRFQXELOXGSH-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Cc1[nH]c2ccc(F)cc2c1Cc1n[nH]c(CC(C)C)n1 821471685 YOKYWTJNTBERLU-UHFFFAOYSA-N 286.354 3.523 0 50 CHAA COc1ccc(F)c(F)c1CNC(C)(C)CC(C)C 952872273 MGIOTLUSHBSCNB-UHFFFAOYSA-N 271.351 3.888 0 50 CHAA COc1cc(SC)ccc1NCc1cnn(C(C)C)c1 194500113 NBQXJNRMSBXSRX-UHFFFAOYSA-N 291.420 3.807 0 50 CHAA Cc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 5093454 XJAWIVPIADILPV-UHFFFAOYSA-N 283.415 3.828 0 50 CHAA Cc1c(Cl)cccc1-c1ccc(CNc2nc[nH]n2)o1 16577003 JXYQAQQSBULNPF-UHFFFAOYSA-N 288.738 3.639 0 50 CHAA COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12 1912 YQBNJPACAUPNLV-UHFFFAOYSA-N 258.273 3.671 0 50 CHAA biogenic,in-vitro O=C(O)CCCN1CCCC[C@H]1c1cc2ccccc2[nH]1 121014513 UQIKKLVXLXBCAO-INIZCTEOSA-N 286.375 3.560 0 50 CHAA CC(C)[C@@H]1CCC[C@@H]1NC(=O)c1nc(C(C)(C)C)co1 1875356452 LAYXKFWQZDSTBG-RYUDHWBXSA-N 278.396 3.527 0 50 CHAA C1=CC[C@H](COc2ccc(CNC3CC3)cc2)CC1 299756467 FLYQMUANWYQIJN-HNNXBMFYSA-N 257.377 3.674 0 50 CHAA Cc1ccc(C(=O)c2coc3cc(C)ccc3c2=O)cc1 187406 NCXJVHVODUHUHX-UHFFFAOYSA-N 278.307 3.641 0 50 CHAA COc1cc2c(cc1OC)C(c1ccccc1)=NC(C)(C)C2 194308 QUMZJYWZNLLZMT-UHFFFAOYSA-N 295.382 3.876 0 50 CHAA biogenic Clc1ccc(Cc2nc(-c3ccccc3)no2)cc1 203226 NVYIRSJWIQLOMY-UHFFFAOYSA-N 270.719 3.981 0 50 CHAA Cc1ccc(-c2noc(CN3[C@@H](C)CCC[C@H]3C)n2)cc1 203398 CQUMGLVPEKJJSI-OKILXGFUSA-N 285.391 3.808 0 50 CHAA aggregator Cc1ccc(-c2cc(C(F)F)nc(N3CCCC3)n2)cc1 215018 CJYJAWXGOUSIOV-UHFFFAOYSA-N 289.329 3.990 0 50 CHAA COc1ccc(OC(=O)Nc2ccc(F)cc2F)cc1 397866 FTULBLNZMVUKCO-UHFFFAOYSA-N 279.242 3.584 0 50 CHAA CC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1 6690868 RQDDINWVJVDFBJ-UHFFFAOYSA-N 266.753 3.730 0 50 CHAA Cc1ccccc1CC(=O)Nc1ccc(Cl)cc1F 6725541 ATHNLMYGUOQKIW-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA Cc1ccc(NC(=O)C[C@H](C)n2nc(C)cc2C)c(C)c1 8714441 YTZVGZPHRPPUIH-HNNXBMFYSA-N 285.391 3.707 0 50 CHAA F[C@H](C(F)(F)F)C(F)(F)OC(Cl)(Cl)Cl 8715651 CPUOWSYOQOXXNZ-PVQJCKRUSA-N 285.398 3.824 0 50 CHAA Cc1nc(-c2ccccc2)sc1Br 159077 XNYKJKJMPCGEQI-UHFFFAOYSA-N 254.152 3.881 0 50 CHAA in-vitro CC1=C(C)C[C@H](C(=O)c2ccc(C)cc2)[C@@H](C(=O)O)C1 193414 LSCGIYLABOLXML-GJZGRUSLSA-N 272.344 3.625 0 50 CHAA C[C@H](CN(C)Cc1cccc(-n2cccn2)c1)C(F)(F)F 72454456 TZZULZQECIIJTQ-GFCCVEGCSA-N 297.324 3.503 0 50 CHAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC=C(c2ccncc2)C1 285948779 WTVNVHXVAWJRMD-ZVZYQTTQSA-N 296.414 3.524 0 50 CHAA Cc1cc(CN2CCCC2)cc(-c2ccnc(C)c2)c1 426684558 SWVGPUCGCQRUOM-UHFFFAOYSA-N 266.388 3.961 0 50 CHAA COC(=O)Cc1cccc(-c2cc(C)cc(C)c2)c1 97757110 NAUOXJOOAYJFKK-UHFFFAOYSA-N 254.329 3.686 0 50 CHAA Fc1ccc(COc2cc(Br)ccn2)cc1 255187666 GAKGFHWITZZHJG-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA C[C@@H](N)c1cccc(Br)c1OCC(C)(F)F 585662247 QJEGAWYSFLPVFG-SSDOTTSWSA-N 294.139 3.503 0 50 CHAA Cc1ccc(-c2ccc(C(=O)N(C)CC(C)(C)O)cc2)cc1 952983520 ULAUAXFKWMMRFA-UHFFFAOYSA-N 297.398 3.505 0 50 CHAA CC[C@H]1CCN(CCCc2nc3ccccc3o2)[C@@H]1C 170599724 MLEANKHUJMHCKQ-KGLIPLIRSA-N 272.392 3.881 0 50 CHAA COc1ccc(CNc2ncnc3ccccc23)cc1C 170614841 AJPCFAWDNKZTLG-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA c1ccc(-c2ccc3n[nH]cc3c2)c(OC[C@H]2CCOC2)c1 630486526 MPONGKPICFWDIQ-ZDUSSCGKSA-N 294.354 3.645 0 50 CHAA CC(C)c1ccc([C@@H](C)CC(=O)Nc2ccc[n+]([O-])c2)cc1 585130983 HWAWPQWIHMQHQX-AWEZNQCLSA-N 298.386 3.576 0 50 CHAA CCOc1ccc(CN2CCc3ccccc3C2)cc1 4977467 LJPCMXXHLBHZSR-UHFFFAOYSA-N 267.372 3.644 0 50 CHAA C[C@]12C[C@@H]1CN(Cc1nc(-c3ccccc3)cs1)C2 1772810472 ICNPKMIETVVETR-CZUORRHYSA-N 270.401 3.652 0 50 CHAA Cc1noc(C)c1C(=O)Nc1ccc(C(C)C)cc1 5638320 AWVZFXQHCJAKOT-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA CC[C@@H](O)Cn1ccc(-c2cccc(-c3ccoc3)c2)n1 19339984 DAIFWSZJSDHUSR-MRXNPFEDSA-N 282.343 3.581 0 50 CHAA Cc1cnccc1NC(=O)N[C@H]1CC(C)(C)c2ccccc21 121356367 SAYRWBXPJYYGRE-INIZCTEOSA-N 295.386 3.934 0 50 CHAA Cc1ccc(C2=CCN([C@@H](C)c3nnc(C)o3)CC2)cc1 918186677 REGYGZAQRKOXGN-ZDUSSCGKSA-N 283.375 3.537 0 50 CHAA Clc1ccccc1CN1CCN(C2CCCCC2)CC1 19789057 NGKRWFPGCVYVKA-UHFFFAOYSA-N 292.854 3.790 0 50 CHAA Oc1cc(F)c(-c2cnc3ccccc3n2)cc1Cl 1245667671 GVQUYDNECADSLH-UHFFFAOYSA-N 274.682 3.795 0 50 CHAA CC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1 4294180 IKJBTSOZFZEFFG-UHFFFAOYSA-N 269.300 3.524 0 50 CHAA Cc1nc2ccc(Nc3ncc(C)c(N(C)C)n3)cc2s1 2100545397 SQJWUEYFIZSAFG-UHFFFAOYSA-N 299.403 3.513 0 50 CHAA CCSc1ccc2nc(-c3ccc(C=O)cc3)cn2c1 337686 GBQXHVYTLBESMJ-UHFFFAOYSA-N 282.368 3.926 0 50 CHAA c1ccc2c([C@@H]3CCN(c4cnccn4)C3)cccc2c1 2325854557 KACNLVPEVCEGBD-OAHLLOKOSA-N 275.355 3.624 0 50 CHAA CCCc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 128411 UFKMAGDRRPNAKC-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA O=C(OCc1ccccc1Cl)c1cccs1 149193 DAOHFNBBDSOMEU-UHFFFAOYSA-N 252.722 3.759 0 50 CHAA Clc1ccc(Cn2nnc3ccccc32)c(Cl)c1 450466 IXURHHYNICUFTP-UHFFFAOYSA-N 278.142 3.786 0 50 CHAA COC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1 463991 OFXUNJOLPKFEMR-UHFFFAOYSA-N 282.339 3.541 0 50 CHAA CC[C@H](C(=O)NCc1cccs1)c1ccccc1 1056543 YUKTTWXFFFNHKL-AWEZNQCLSA-N 259.374 3.558 0 50 CHAA CC(C)Oc1ccc(-c2ccc(CN(C)C)cc2CO)cc1 2356138677 FASDSDRROVMIHL-UHFFFAOYSA-N 299.414 3.695 0 50 CHAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1N 2387688 KCBQLCZOZOIVJP-UHFFFAOYSA-N 275.373 3.873 0 50 CHAA COc1cc(OC)c2nc(C(F)(F)F)cc(Cl)c2c1 3091433 SCPAPVGKSNLOFN-UHFFFAOYSA-N 291.656 3.924 0 50 CHAA O=c1cc[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 8715699 VMUHDGVEVRDEMW-UHFFFAOYSA-N 281.155 3.566 0 50 CHAA CCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC)cc1 1460465 UOOPKYVOLQNGJM-HNNXBMFYSA-N 295.448 3.592 0 50 CHAA CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 1530940 BZEWSEKUUPWQDQ-UHFFFAOYSA-N 289.419 3.924 0 50 CHAA biogenic,fda CCCCOc1ccc(C(=O)Nc2ccncc2)cc1 37867317 YZZMLZCSPXWQRI-UHFFFAOYSA-N 270.332 3.513 0 50 CHAA Brc1cccc(CSc2cccnn2)c1 335954598 JTKGIWFQJIUQST-UHFFFAOYSA-N 281.178 3.531 0 50 CHAA CC(C)n1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1 97694972 ONYAYHLVBPRRCP-CXAGYDPISA-N 289.423 3.505 0 50 CHAA Fc1ccc2cc(-c3ccc4c(c3)OCCO4)cnc2c1 1239602558 JJDWVUSHIVVRPL-UHFFFAOYSA-N 281.286 3.812 0 50 CHAA CSc1ccc2nc(NCCc3ncc[nH]3)cc(C)c2c1 824939769 JNYJNRJDBSKLCU-UHFFFAOYSA-N 298.415 3.643 0 50 CHAA Nc1c(Cl)nc(SCc2ccccc2)nc1Cl 95616406 SVNIYLGANBOUOG-UHFFFAOYSA-N 286.187 3.658 0 50 CHAA in-vitro O=C(OC1CCCC1)C1CCC(n2cccc2)CC1 170626090 WHTHUCMVGSUTDJ-UHFFFAOYSA-N 261.365 3.705 0 50 CHAA Cc1cc(F)ccc1C(=O)N(c1ccccc1)[C@H]1CCOC1 192064112 DKDAUARJVJYOHQ-INIZCTEOSA-N 299.345 3.570 0 50 CHAA COc1ccc(Nc2ncnc3oc(C)c(C)c23)cc1 5345662 NJCNPYPPUQEQRB-UHFFFAOYSA-N 269.304 3.592 0 50 CHAA C/C=C(\C)CN1CCC[C@H](Nc2cccc(F)c2)C1 12050953 FKNYLVWADQTXRH-JORANLSZSA-N 262.372 3.668 0 50 CHAA Cc1cc(Br)cc(OC(F)(F)F)c1 15443788 GXQMGWZTALZAFC-UHFFFAOYSA-N 255.033 3.656 0 50 CHAA COc1ccc(-c2n[nH]c(SCc3ccccc3)n2)cc1 18118500 TVJONTNYQQWZMH-UHFFFAOYSA-N 297.383 3.773 0 50 CHAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]21 248329284 DBPIPTPJHVEPCI-DQYPLSBCSA-N 291.350 3.541 0 50 CHAA C[C@@H]1CC(C)(C)CN1C(=O)Cc1ccc(Cl)c(F)c1 857537804 CWXAZEHAYSOUFF-SNVBAGLBSA-N 283.774 3.669 0 50 CHAA Cc1ccc(-c2ccc3sncc3c2)c2c1NC(=O)C2 1875324701 JNFLHTMQCFYUDU-UHFFFAOYSA-N 280.352 3.766 0 50 CHAA CC(C)(C)OC(=O)N1CCC(Oc2cccc(F)c2)CC1 113694854 XMLYKKDRXNWYMG-UHFFFAOYSA-N 295.354 3.604 0 50 CHAA COc1ccc(C(=O)Oc2c(C)cccc2C)cc1OC 129560 FUVPYENAEZQAGB-UHFFFAOYSA-N 286.327 3.540 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(O)cc1 148031 VABHVSYCGJYIOA-UHFFFAOYSA-N 281.233 3.663 0 50 CHAA CC(=O)N1Cc2ccccc2[C@H](C)CC12CCCC2 295256 ALBZBWWWGPJPCB-CYBMUJFWSA-N 257.377 3.855 0 50 CHAA COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C)cc2)c1 451080 FSGYCYFAWUZTHO-ZDUSSCGKSA-N 299.370 3.503 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@H](C)Cc1ccc(F)cc1 3680929 SLKXXSXUKFOWKK-UONOGXRCSA-N 281.415 3.676 0 50 CHAA COc1ccc(CN[C@@H]2CCCc3ccccc32)c(OC)c1 4891726 STSLPNQNBVMGPK-GOSISDBHSA-N 297.398 3.871 0 50 CHAA Fc1ccc(CN2CCCCCC2)cc1Br 4977921 QUVLKVFSBXEMRH-UHFFFAOYSA-N 286.188 3.964 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c1 6377677 NQGDJEMHJUZISA-NSHDSACASA-N 291.297 3.679 0 50 CHAA Cc1nc2ccc(F)cc2c(O)c1CN1CCCCCC1 8717120 YEGPPOPSNALHEY-UHFFFAOYSA-N 288.366 3.764 0 50 CHAA C[C@@H](NC1CCOCC1)c1ccc(OC(C)(C)C)cc1 156811677 OMHSPALZVJDCKR-CYBMUJFWSA-N 277.408 3.694 0 50 CHAA Cc1ccc(-c2cnn(-c3ccc(F)cc3F)c2N)cc1 215851520 MDYYCWYQXXEZNO-UHFFFAOYSA-N 285.297 3.708 0 50 CHAA Cc1ccsc1-c1nccn1Cc1c(C)noc1C 77297838 ZLFIWFNFOYNVDK-UHFFFAOYSA-N 273.361 3.573 0 50 CHAA Cc1ccc(C(=O)N2CCC(C3CCCC3)CC2)c(C)n1 608168761 PVIPDVMTDSAEKY-UHFFFAOYSA-N 286.419 3.741 0 50 CHAA Brc1ccc(Oc2ccccc2)nc1 42389067 ZHIHQFMWBOTCQR-UHFFFAOYSA-N 250.095 3.636 0 50 CHAA in-vitro CC(C)Oc1ccc(C(=O)NCCC2CCCCC2)nc1 622303644 ROIONBHOGNCOGO-UHFFFAOYSA-N 290.407 3.569 0 50 CHAA O=C(O)/C=C/c1cc(Cl)c(Cl)cc1OC(F)F 263624715 SWANWYKECKASEC-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA CCCCOc1nccc(Br)c1Cl 261493512 CNNWJUYLBFIVNJ-UHFFFAOYSA-N 264.550 3.676 0 50 CHAA COc1ccc2c(c1)CCC[C@@H]2Nc1nc(C)cc(C)n1 621265198 JLVBMWMZSBCJBF-INIZCTEOSA-N 283.375 3.592 0 50 CHAA CN(CC[C@H]1CC1(F)F)Cc1nc2ccc(Cl)cc2[nH]1 670436110 OSDKUEFAUYVOBJ-VIFPVBQESA-N 299.752 3.693 0 50 CHAA CCNc1cc(CNc2nc3cccc(C)c3o2)ccn1 1336826807 XEUOYWFLHIUYAZ-UHFFFAOYSA-N 282.347 3.575 0 50 CHAA CC(C)c1cc(NC(=O)N2CC[C@@H](C)C3(CCC3)C2)no1 271392816 VOTCHFVMNALYST-GFCCVEGCSA-N 291.395 3.842 0 50 CHAA CC(C)(C)c1ccccc1OCCCn1ccnc1 2497161 FJRGRCYACAJMGH-UHFFFAOYSA-N 258.365 3.650 0 50 CHAA CC(C)(C)c1cc(NC(=O)c2c(F)cccc2F)no1 12381604 PUUQGSUJUZHIMQ-UHFFFAOYSA-N 280.274 3.503 0 50 CHAA COc1c(C)cc(-c2cn3ccccc3n2)cc1C 12404840 NZARPCUXAHQSLU-UHFFFAOYSA-N 252.317 3.627 0 50 CHAA Cc1ccc(C(=O)c2ccc(C)cc2OB(F)F)cc1 169806133 OLPWMFIISWTCGV-UHFFFAOYSA-N 274.075 3.837 0 50 CHAA C(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)o1 1794328 HJYOPPDMSXUXHM-VMPITWQZSA-N 295.367 3.937 0 50 CHAA CCn1c(S)nnc1[C@H](C)Oc1ccc(Cl)cc1C 2522230 NIPWGMLIALRKCJ-VIFPVBQESA-N 297.811 3.689 0 50 CHAA in-vitro CC(C)(C)OC(=O)n1cc(Br)c2cccnc21 8730226 LRMPSYYFDWATPN-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro Cc1ccccc1[C@@H](O)c1ccc(Br)cc1 37464425 ZSFDPTJAQOQSJI-AWEZNQCLSA-N 277.161 3.839 0 50 CHAA in-vitro O=Cc1c(-c2ccccc2)noc1Nc1ccccc1 336637 DKSJRSYKHDKWJE-UHFFFAOYSA-N 264.284 3.898 0 50 CHAA CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(O)ccc1O2 135695 UHRBDHPBCHWWAG-IBGZPJMESA-N 293.366 3.922 0 50 CHAA biogenic Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)c(C)c1 364328 JYMPWJAUPDGTLV-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA CC1=C[C@](O)([C@@]2(O)C=C(C)CC(C)(C)C2)CC(C)(C)C1 394004 CBBUQJJELRASKJ-QZTJIDSGSA-N 278.436 3.981 0 50 CHAA Cc1ccccc1-c1nnc2sc(-c3cccs3)nn12 531196 TUMFHMHBRZPAHG-UHFFFAOYSA-N 298.396 3.890 0 50 CHAA O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCCO1 1060191 WOXGUKOTQJRXDG-HNNXBMFYSA-N 299.395 3.955 0 50 CHAA Brc1ccc(-c2ncc3ccccn23)cc1 1428233 VIKRGAAPIRGMFX-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA CO[C@@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)s1 2356155738 LJPHZICYGQMXFQ-LBPRGKRZSA-N 299.399 3.709 0 50 CHAA CCc1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1 2755594 CDNIWRNMHWCQAU-DLBZAZTESA-N 265.356 3.991 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)c1cccc(C)c1 2873943 DPUHLSJUSLJJKJ-KRWDZBQOSA-N 267.372 3.746 0 50 CHAA C[C@@H](CC(=O)Nc1ccc(Cl)cn1)c1ccccc1 4548831 IAXMKUWCEICTCE-NSHDSACASA-N 274.751 3.867 0 50 CHAA COc1ccccc1C(=O)N[C@H](C)c1ccc(C)c(C)c1 6699869 BIMORIMHBKANLA-CQSZACIVSA-N 283.371 3.803 0 50 CHAA O=C(N[C@@H]1CCCc2ccccc21)c1c(F)cccc1F 6890489 RTBTVVRFQSFENZ-OAHLLOKOSA-N 287.309 3.772 0 50 CHAA CC(=O)Oc1c(C)cc(-c2nc3ccccc3[nH]2)cc1C 55414979 JODNAKRQXKLHRY-UHFFFAOYSA-N 280.327 3.772 0 50 CHAA C[C@@H]1CCC[C@@H]2CCCN(CC(=O)Nc3ccccc3)[C@@H]12 229649313 RQMKDTOHBAISKM-RKVPGOIHSA-N 286.419 3.526 0 50 CHAA CN(C)c1cc(C(F)(F)F)cc(-c2cccc(C=O)c2)n1 66323353 QMZHNNFJQYTASK-UHFFFAOYSA-N 294.276 3.646 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@@H]2c2ccccc2)no1 120363361 IKNLTCUOYIVNOC-OAHLLOKOSA-N 284.359 3.775 0 50 CHAA CC[C@@H](C)Oc1c(Cl)cc(-c2ncc[nH]2)cc1OC 67641282 JXUFPJQGSOKBBL-SECBINFHSA-N 280.755 3.916 0 50 CHAA CC(C)(C)[C@H]1COC(c2ccc(Br)cc2)=N1 74934302 JLWQQWPXJJGMSW-LLVKDONJSA-N 282.181 3.641 0 50 CHAA CNC(=O)c1ccccc1-c1cccc2ccccc12 32586956 XRIMNRVRGHIYCC-UHFFFAOYSA-N 261.324 3.866 0 50 CHAA CCCN(Cc1ccsc1)C(=O)c1cc(C)nc(C)c1 215276434 APJOBRBNXFOVGT-UHFFFAOYSA-N 288.416 3.812 0 50 CHAA Cc1ccc([C@H](C)NC(=O)CCCCc2ccccc2)cn1 223936719 BEEPDFRSGQDQKH-INIZCTEOSA-N 296.414 3.980 0 50 CHAA C/C(=C\c1cccc(Cl)c1)C(=O)N1C[C@H]2CC[C@H]1C2 179055889 QSSBQHIYMSJYCQ-BWVWPTMKSA-N 275.779 3.754 0 50 CHAA CC(=O)N[C@H](c1ccc(Cl)cc1)c1cccc(F)c1 85477188 VYOGZNVHMIOCCF-OAHLLOKOSA-N 277.726 3.705 0 50 CHAA in-vitro CC1=CC[C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@H]2C1 216476560 NCTLCZPYQALLLI-GOEBONIOSA-N 294.398 3.525 0 50 CHAA C[C@H](NC(=S)N[C@H](C)c1ccccc1)c1ccccc1 17009350 OCIUEYSMBBAERM-OKILXGFUSA-N 284.428 3.973 0 50 CHAA O=C1OC(c2ccccc2Cl)=N/C1=C\c1cccs1 4508173 FQNBYCBCFDMMKA-WQLSENKSSA-N 289.743 3.746 0 50 CHAA CC1(C)C[C@@H](NC(=O)NCc2ccco2)c2ccccc21 119534477 ZATXXEULWNCHDL-OAHLLOKOSA-N 284.359 3.501 0 50 CHAA OCCCc1cn(-c2ccccc2)c2ccccc12 2475165 HMHRRBMIINDSLL-UHFFFAOYSA-N 251.329 3.555 0 50 CHAA O=Cc1ccccc1OCc1cccc(Br)c1 2566617 YASCLTFMVVWLAN-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro C=CC(=O)N[C@@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1 1875367824 PUZRGCDMHNDLRE-CYBMUJFWSA-N 287.256 3.598 0 50 CHAA Clc1ccc(CN2CCN(C3CCCCC3)CC2)cc1 19788921 UYIZMAPXJJRKPV-UHFFFAOYSA-N 292.854 3.790 0 50 CHAA COc1cc(-c2cccc(CC(=O)O)c2)ccc1Cl 313568334 OSKRHPBGHQHDJE-UHFFFAOYSA-N 276.719 3.643 0 50 CHAA c1cc(-c2c[nH]nc2C2CC2)cc(OC2CCCC2)n1 2325806058 PXDYINJAATWCHW-UHFFFAOYSA-N 269.348 3.671 0 50 CHAA CC(=O)c1c(Nc2ccc(C)cc2C)oc(C)cc1=O 33693 ZLMAGJFYYZSMNJ-UHFFFAOYSA-N 271.316 3.511 0 50 CHAA CCOc1ccc(NC(=O)c2ccccc2OCC)cc1 438581 RFCFHAXIOHWLGX-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA C[C@H](CC(=O)N1CCc2ccccc21)c1ccccc1 860115 WOHXPAZYMPXJEU-CQSZACIVSA-N 265.356 3.770 0 50 CHAA CCCCOC(=O)[C@H](C)OC(=O)Nc1cccc(Cl)c1 1635516 NTQRSNGITNDNRT-JTQLQIEISA-N 299.754 3.620 0 50 CHAA Clc1ccc(OCCCCN2CCCC2)cc1 2497231 NGTJDPRWXZUBSA-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA COc1ccc(C=O)cc1COc1ccc2c(c1)CCC2 2573200 UMKDOEKYAAWKDG-UHFFFAOYSA-N 282.339 3.575 0 50 CHAA biogenic,in-vitro CCc1ccc(CNCCc2ccccc2OC)cc1 4614720 ZJXROLFTOMMAQX-UHFFFAOYSA-N 269.388 3.590 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCC(C)CC2)ccc1Cl 4842744 CWXCNCGWDQUNDK-CYBMUJFWSA-N 295.810 3.674 0 50 CHAA CC(C)CCOc1cccc(NC(=O)c2ccco2)c1 9783962 NHIXPSQCKSFUEC-UHFFFAOYSA-N 273.332 3.957 0 50 CHAA CCCN(C(=O)Nc1cccnc1)c1ccccc1 23119789 KDKXHIZOHKYOBQ-UHFFFAOYSA-N 255.321 3.530 0 50 CHAA CC(C)C(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 65405742 ZKEIEBKYHNNYRT-HNNXBMFYSA-N 277.383 3.653 0 50 CHAA CCC(CC)N(CCc1ccccc1)C(=O)c1cccnc1 63833541 MXCLHSNQAYEESY-UHFFFAOYSA-N 296.414 3.955 0 50 CHAA O=C(Nc1ccccc1)c1scc2c1CCCC2 141041 SLWWGWCNQWVBII-UHFFFAOYSA-N 257.358 3.879 0 50 CHAA CC[C@H](c1ccccc1)c1nc(-c2cccnc2)no1 311786 AOTXEHCTXXYAIZ-CQSZACIVSA-N 265.316 3.674 0 50 CHAA Cc1cccnc1NC(=O)N[C@H](Cc1ccccc1)C1CC1 172344066 HESVXTLQSHXUGE-MRXNPFEDSA-N 295.386 3.533 0 50 CHAA O=C1N[C@H]2CCCC[C@@H]2C1(c1ccccc1)c1ccccc1 149602016 VQOALIIWEHHEIA-ROUUACIJSA-N 291.394 3.661 0 50 CHAA c1ccc(CCN(CCCn2ccnc2)C2CCCC2)cc1 182725393 XYLQQQOVBSFYMO-UHFFFAOYSA-N 297.446 3.761 0 50 CHAA C[C@@]12[C@H]3[C@@H]4C[C@H]5[C@@H]6[C@H]4[C@@H]1[C@H]1[C@H]4[C@@H]2[C@@H]2[C@H]3C[C@@H]3[C@H]2[C@H]4[C@](C)([C@H]16)[C@H]53 253595583 GIOLPCYFILVKLC-PKPQSXEISA-N 290.450 3.774 0 50 CHAA CCCCCOc1cc(O)cc(OC(F)(F)F)c1 261494266 TUEORNNPAXAFDB-UHFFFAOYSA-N 264.243 3.860 0 50 CHAA Clc1cccc([C@@H]2CCN(Cc3cncs3)C2)c1 552316868 QDIABWZTWPNLHA-GFCCVEGCSA-N 278.808 3.786 0 50 CHAA FC(F)(F)COc1ccccc1NCC[C@H]1CCCO1 189590324 OCZOUFXPKICWJM-LLVKDONJSA-N 289.297 3.609 0 50 CHAA CC(C)C1(CNC(=O)Nc2ccc3cc[nH]c3c2)CC1 194239799 MZOLGLTWOLLJBJ-UHFFFAOYSA-N 271.364 3.726 0 50 CHAA Fc1cccc(Cl)c1CN1CCOC2(CCCC2)C1 215374964 XRRWJAXOWJLBDE-UHFFFAOYSA-N 283.774 3.624 0 50 CHAA CC(=O)c1cccc(NC(=O)CCC2CCCC2)c1 375615 PAUYTWLSCLCCAE-UHFFFAOYSA-N 259.349 3.798 0 50 CHAA O=C(Nc1cc(Cl)c(Cl)cc1F)c1cccnc1 225597403 QQZKECIIOQBGBD-UHFFFAOYSA-N 285.105 3.780 0 50 CHAA O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1F 132139852 OSHDIJPWAWZEPE-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 32222130 RGHKCERLJWBJSF-UHFFFAOYSA-N 285.130 3.560 0 50 CHAA in-vitro Cc1ccc(C)c(NC(=S)Nc2ncccc2C)c1 13521096 XONJNLJNVJLCRC-UHFFFAOYSA-N 271.389 3.816 0 50 CHAA c1ccc(CN2CCN(C3CCCCCCC3)CC2)cc1 19635952 HHMXVRDILPTTKR-UHFFFAOYSA-N 286.463 3.917 0 50 CHAA Cc1cc(C)c(-c2ccc3nc(CO)n(C)c3c2)c(C)c1 1875283059 DCMXHYKEIWFNFX-UHFFFAOYSA-N 280.371 3.658 0 50 CHAA Fc1ccc2[nH]c(COc3ccccc3Cl)nc2c1 21658790 IKIOYEOSPCTTKM-UHFFFAOYSA-N 276.698 3.934 0 50 CHAA O=C(Nc1ccccc1)Nc1ccc(Cl)cc1C(=O)O 42320976 UOZRYRRBMIFWMO-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA C[C@H](C[C@@H]1CCOC1)NCc1ccccc1-c1ccncc1 2325738537 LZDRELCXUAJBFL-CVEARBPZSA-N 296.414 3.653 0 50 CHAA O=C(Nc1ccccc1)c1ccc(Br)cc1 61528 QVTGXXQAVWWJRO-UHFFFAOYSA-N 276.133 3.701 0 50 CHAA O=C(c1ccccc1F)N1CCC[C@@H](c2ccccc2)C1 177758 SEONMRTYCREPFJ-OAHLLOKOSA-N 283.346 3.846 0 50 CHAA Nc1ccccc1C(=O)Nc1cccc2ccccc12 386867 RYYOPTIXOPRDBT-UHFFFAOYSA-N 262.312 3.674 0 50 CHAA Cc1ccc(C(=O)CCNc2cccc(Cl)c2)o1 446291 HJUBVAWVFSHZLS-UHFFFAOYSA-N 263.724 3.926 0 50 CHAA Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2571068 DXGQKQYLXHGLRJ-UHFFFAOYSA-N 287.775 3.876 0 50 CHAA O=C(Nc1cccc(Cl)c1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101597469 CZMYRKIVAKHYLK-VDUILEQBSA-N 261.752 3.571 0 50 CHAA Cc1cc2c(c(-c3ccccc3Cl)c1)O[C@@H](CN)C2 67955435 IDUSADGOTJBJQJ-GFCCVEGCSA-N 273.763 3.578 0 50 CHAA Clc1ccc(-c2nc3c(cnn3CC3CC3)[nH]2)s1 20999320 WKBPVENWIVWBMU-UHFFFAOYSA-N 278.768 3.551 0 50 CHAA CCCOC(=O)[C@H](c1ccccc1)N1CCCCCC1 55421386 JXFYZRRLAICRSG-INIZCTEOSA-N 275.392 3.557 0 50 CHAA c1ccc(-c2nnc(-c3cccc([C@@H]4CCOC4)c3)o2)cc1 1327786517 YMRNRYQHMVDJPN-MRXNPFEDSA-N 292.338 3.908 0 50 CHAA CC[C@H](C)[C@H](NCc1nccn1C)c1ccc(Cl)cc1 253417921 NIKWKRILYGAPOL-LRDDRELGSA-N 291.826 3.951 0 50 CHAA Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl 56414 IBOFVQJTBBUKMU-UHFFFAOYSA-N 267.159 3.749 0 50 CHAA biogenic,in-vitro Nc1cccc(C2CCN(Cc3ccccc3)CC2)c1 217186244 ZYYBTJCNKSLEIP-UHFFFAOYSA-N 266.388 3.648 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@@H](C)CCc1ccc(O)cc1 32576381 UPCQDGVAQASFSA-GJZGRUSLSA-N 293.451 3.633 0 50 CHAA FC(F)(Br)C(F)(F)Sc1ccccn1 144416566 FFPOSHMYMNENMK-UHFFFAOYSA-N 290.079 3.754 0 50 CHAA COCc1cc(-c2ccccc2-c2ccccc2)ncn1 97694941 FTECRTXEZDEQMK-UHFFFAOYSA-N 276.339 3.957 0 50 CHAA COCCC(=O)N(Cc1cccc(C)c1)C1CCCCC1 952987371 MBZCTWJITRHUHS-UHFFFAOYSA-N 289.419 3.693 0 50 CHAA Cc1ccncc1NC(=O)c1ccc(SC(F)F)cc1 729404614 HRICKNUEQRHVJN-UHFFFAOYSA-N 294.326 3.957 0 50 CHAA Cc1ccc(Br)c(OC(F)(F)F)c1 202746870 VTFZOAJPIPNXTB-UHFFFAOYSA-N 255.033 3.656 0 50 CHAA CCCO[C@H]1CCCN(c2ccnc3ccccc23)C1 1506411074 WRORAZKZATZMHI-AWEZNQCLSA-N 270.376 3.630 0 50 CHAA CCO[C@@H](C)c1ccc(-c2cnn(C)c2CC)cc1 1506424357 ADFPAMYVWMIURG-LBPRGKRZSA-N 258.365 3.747 0 50 CHAA CCOc1ccccc1OCCOc1ccc(C)cc1 2985920 NWNXRQLPMYRYJS-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA CC(=O)c1cccc(NC(=S)Nc2cc(C)cc(C)n2)c1 610325 OKZYPQYOMVIZQT-UHFFFAOYSA-N 299.399 3.710 0 50 CHAA CCCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 4043885 LSCFFQUJZVINKI-UHFFFAOYSA-N 295.404 3.542 0 50 CHAA COc1ccc(C)cc1[C@H](CC(=O)O)c1ccccc1 5542838 KSLPLDLDQANKOD-CQSZACIVSA-N 270.328 3.610 0 50 CHAA in-vitro O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1 1773849 OARKARSCCJXROT-UHFFFAOYSA-N 295.810 3.902 0 50 CHAA CC(C)CCC[C@@H](C)NC(=O)Cc1ccc(F)cc1 2989043 IOXYJRLBQHEGPH-CYBMUJFWSA-N 265.372 3.699 0 50 CHAA CCC(=O)Nc1ccccc1OC(=O)c1ccc(C)cc1 6743694 JSTSFAMGALJFCB-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA Cc1ccc(OCCSc2ccccc2C(=O)O)cc1 4702097 REIWEPQQWHHOCY-UHFFFAOYSA-N 288.368 3.864 0 50 CHAA C[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)c1cccc(O)c1 929201934 WBNNUDZKSLUCLD-FZKQIMNGSA-N 295.382 3.690 0 50 CHAA CCn1nc(C)c(CNc2ccc(-c3cn[nH]c3)cc2)c1C 1776005700 NFUJCDJYPDNCMQ-UHFFFAOYSA-N 295.390 3.522 0 50 CHAA CCN(CC)CCn1c2ccccc2c2nc(C)sc21 541646 MKWNXTOAYQUENM-UHFFFAOYSA-N 287.432 3.901 0 50 CHAA Cn1nc(C2=CCC(F)(F)CC2)cc1-c1ccc(F)cn1 2325802264 VDDNPJXXISCSPG-UHFFFAOYSA-N 293.292 3.824 0 50 CHAA CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1 177509 IHRSQNKXVPNGOQ-UHFFFAOYSA-N 299.370 3.898 0 50 CHAA CC[C@]1(O)CCC[C@H]2CN(Cc3cccc4cc[nH]c34)C[C@H]21 2356156809 SAKBAIJRMBGMMP-WDYCEAGBSA-N 298.430 3.541 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)c2cccs2)c1 6730716 HYUKTUWNGVENMJ-LBPRGKRZSA-N 259.374 3.856 0 50 CHAA C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2 101706975 NBDWCOHJPGBZBD-REJLFOLJSA-N 277.795 3.895 0 50 CHAA COc1ccccc1[C@]1(O)C(C)(C)[C@H]2CC[C@@]1(C)C2 100561068 SGISQVBZQSXLCD-ZLIFDBKOSA-N 260.377 3.729 0 50 CHAA Cc1cc(Cl)c(-c2cnc3c(c2)CCN3C)cc1F 1875248892 WGHIPGXWWZKDNX-UHFFFAOYSA-N 276.742 3.842 0 50 CHAA Oc1ccc([C@H](c2ccccn2)c2ccccc2O)cc1 205935764 IUAQDGAFHHTBPU-SFHVURJKSA-N 277.323 3.673 0 50 CHAA in-vitro C1CCCC(NCC2CCN(C3CCCC3)CC2)CC1 65396698 CCSADCVVYVBUMT-UHFFFAOYSA-N 278.484 3.953 0 50 CHAA C[C@@H](CN1CCCC1)CN(C)C1CC(c2ccccc2)C1 32534926 QKNKYZKIEPSIMN-IPJUCJBFSA-N 286.463 3.596 0 50 CHAA CCOCCN1CCC[C@@H](CCc2ccc(F)cc2F)C1 72152736 OAJJEGZVPYNNQF-AWEZNQCLSA-N 297.389 3.646 0 50 CHAA C[C@@H]1CCC[C@@H]1OC[C@H](O)CN1C(C)(C)CCCC1(C)C 35093062 ZLYUPXNPZUWJIQ-OAGGEKHMSA-N 297.483 3.596 0 50 CHAA Fc1nc(OCc2ccccc2)ccc1Br 261493643 GLSCAGAVYFBSEL-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA NC(=O)c1ccc(NC[C@@H]2CC[C@@H](c3ccccc3)C2)cc1 580785498 YXRNSLCNGRNBQS-RHSMWYFYSA-N 294.398 3.781 0 50 CHAA COc1cccc(C(=O)OCc2c(F)cccc2Cl)c1 616058 LJJBBIAOSGEBIQ-UHFFFAOYSA-N 294.709 3.845 0 50 CHAA COc1ccc(NC(=O)CCCc2ccccc2)c(OC)c1 458551 PMAQRVHXVJGNKU-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(F)c1F 5050911 QUQDQJBSTDSJEE-UHFFFAOYSA-N 291.341 3.663 0 50 CHAA CCO[C@H]1CC(c2ccccc2)=NN1c1ccccc1 5316556 PYXWEMLGLLDITE-KRWDZBQOSA-N 266.344 3.664 0 50 CHAA C[C@@H](NC(=O)c1c(F)cccc1Cl)C(C)(C)C 12381109 JPOZCSXIWIHUPA-MRVPVSSYSA-N 257.736 3.644 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 12971366 ARBGHIXYDPMYTK-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA Cc1ccc(-c2nn3c(C(C)(C)C)nnc3s2)cc1C 13945096 CUHHXNQBCYFKPU-UHFFFAOYSA-N 286.404 3.767 0 50 CHAA Cc1ccc(CN2CCN(Cc3ccccc3)CC2)c(C)c1 19536770 KCRCSRXSRKWLCT-UHFFFAOYSA-N 294.442 3.621 0 50 CHAA CCC[C@]1(c2cccc(OC(C)C)c2)CCN(C)C1 96027466 SASPIDXJSZVDCG-KRWDZBQOSA-N 261.409 3.847 0 50 CHAA C1=C(c2ccc(Oc3cccnc3)cc2)COCC1 1875333628 FCKHCYWRQHXQFC-UHFFFAOYSA-N 253.301 3.678 0 50 CHAA O=C1C[C@H](c2ccccc2F)c2cc3c(cc2N1)CCC3 94869 YDRIYWMIRZADEV-CQSZACIVSA-N 281.330 3.789 0 50 CHAA CC[C@H](C(=O)Nc1cc(OC)ccc1OC)c1ccccc1 30787 OIAFLMQIEPFIPY-HNNXBMFYSA-N 299.370 3.836 0 50 CHAA Cc1ccc(NC(=O)c2ccco2)c(Br)c1 240760 GHVSTLARUCKYMM-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA COc1ccc(OC)c(Nc2ccc3ccccc3n2)c1 315980 LQHCNCUITLIQOT-UHFFFAOYSA-N 280.327 3.996 0 50 CHAA O=C(NCc1ccc(F)cc1)c1ccc2ccccc2c1 326579 FHWYLBUZUMSCAK-UHFFFAOYSA-N 279.314 3.909 0 50 CHAA CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(C)c2)cc1C 347006 YYWOGMJTPSCQAN-UHFFFAOYSA-N 296.370 3.887 0 50 CHAA COc1ccc(OC)c(NC(=O)OC2CCCCC2)c1 398119 NFEODVDPDSEEQI-UHFFFAOYSA-N 279.336 3.585 0 50 CHAA c1cc2c(cc1NC1C3CC4CC(C3)CC1C4)OCO2 431490 OHOPSESJFDBQQR-UHFFFAOYSA-N 271.360 3.652 0 50 CHAA CO[C@H](C)Cn1ccnc1-c1cccc(-c2cccnc2)c1 2356141237 ZIFLXCLNSYXAHV-CQSZACIVSA-N 293.370 3.647 0 50 CHAA COC(=O)COc1ccc(-c2nc3ccccc3s2)cc1 4813900 YOYGUQMRCLLPCC-UHFFFAOYSA-N 299.351 3.515 0 50 CHAA Cc1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)no1 6726375 SWNGXWLWHWUVJQ-UHFFFAOYSA-N 286.118 3.934 0 50 CHAA COCCOc1ccccc1C(=O)Nc1ccc(C)c(C)c1 8723000 DLKDFEHULTUUQD-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CCCCOc1cccc(NC(=O)c2ccncc2)c1 9778186 NUWWMUSZJHEWCC-UHFFFAOYSA-N 270.332 3.513 0 50 CHAA Cc1ccncc1C(=O)N(Cc1ccco1)[C@H](C)C(C)C 55385146 DFFAEXFZSGAXSK-CQSZACIVSA-N 286.375 3.670 0 50 CHAA FC(F)(F)c1cc(-c2ccoc2)c2[nH]cnc2c1 67643449 VMUXHLFZVAUKTP-UHFFFAOYSA-N 252.195 3.842 0 50 CHAA Cc1c(CN2CC(c3ccccn3)C2)[nH]c2ccc(F)cc12 72153390 UOPBJTVKFFSKSX-UHFFFAOYSA-N 295.361 3.610 0 50 CHAA Cc1noc(C)c1[C@H](C)CNC[C@@H](C)c1ccccc1 194519875 PAFSCRLDADODMS-CHWSQXEVSA-N 272.392 3.788 0 50 CHAA Cc1nc(CN2CC[C@H](C(F)(F)F)C(C)(C)C2)c(C)o1 660400846 OTMDSHOMSYMMBB-LBPRGKRZSA-N 290.329 3.702 0 50 CHAA CC(=O)Nc1cccc(N[C@@H]2CCOC[C@H]2CC(C)C)c1 1616041517 XWVARHNVWTVYPK-RHSMWYFYSA-N 290.407 3.508 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1 28333 LLSMORTVHPBACF-FMIVXFBMSA-N 281.355 3.964 0 50 CHAA O=C(Nc1ccccc1)N1N=CC[C@@H]1c1ccccc1 551315 OPPQJMOJMXRLBQ-OAHLLOKOSA-N 265.316 3.651 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C)cc1)C2 1704299956 PCMMJTFJBUBYSR-MSOLQXFVSA-N 273.420 3.776 0 50 CHAA CC1C[C@H](C)N(C(=O)c2cc(-c3ccccc3)on2)[C@@H](C)C1 815050 CITMQXUHLUOKSO-KBPBESRZSA-N 298.386 3.991 0 50 CHAA O=C(O)/C(=C/C=C/c1ccccc1)c1ccccc1 2173204 KBVJPYCDOSNQRI-NJKRNUQASA-N 250.297 3.868 0 50 CHAA Cc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1C 3188561 JXYNBAMORPBUAM-UHFFFAOYSA-N 285.730 3.757 0 50 CHAA CC(C)[C@H]1CC[C@H](C)C[C@H]1OCn1nnc2ccccc21 5376344 JDMBZFBJWZCYSH-JJRVBVJISA-N 287.407 3.866 0 50 CHAA CC(C)Sc1ccccc1C(=O)NCc1cccnc1 12382824 UYIDVPIUMODXMM-UHFFFAOYSA-N 286.400 3.512 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Nc2cccc(F)c2)cc1 15330997 CRAGZDOJUUXBLA-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA Clc1ccc(CCNCc2ccncc2)c(Cl)c1 19720386 UYPUCXYEVMBBJL-UHFFFAOYSA-N 281.186 3.721 0 50 CHAA COc1nc2ccccc2cc1-c1ccc2nc[nH]c2c1 1875250924 CSDHLEVTUYVOTB-UHFFFAOYSA-N 275.311 3.787 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(C)c(C)c2)c1 449768 YRLFNHTUTVQRJR-UHFFFAOYSA-N 267.328 3.758 0 50 CHAA Cc1n[nH]cc1CN[C@H](c1ccc(F)c(Cl)c1)C1CC1 449453655 XNERKVVXOQOPRZ-HNNXBMFYSA-N 293.773 3.752 0 50 CHAA FC(F)(F)c1cccnc1N1CCC[C@@H](C2CC2)C1 808125480 AOXWYBMGOHCGNO-LLVKDONJSA-N 270.298 3.727 0 50 CHAA c1ccc([C@H]2CCc3nnc(-c4ccco4)n3CC2)cc1 2100557682 ZFYUKGNNQXUHFF-AWEZNQCLSA-N 279.343 3.658 0 50 CHAA Cc1ccc(F)c(-c2ccc(Cn3cc(CO)cn3)cc2)c1 2325844115 ZGISIEOZGGEYPX-UHFFFAOYSA-N 296.345 3.538 0 50 CHAA Cc1cccc2sc(=NCC3(c4ccncc4)CC3)[nH]c12 2325855173 KVRWLBZKSFTISY-UHFFFAOYSA-N 295.411 3.565 0 50 CHAA CCCCOc1cccc(CCNC(=O)OC(C)(C)C)c1 142761041 JTVVOZLXESVEPH-UHFFFAOYSA-N 293.407 3.933 0 50 CHAA CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 168460 NRLPIFSZXPPQNL-UHFFFAOYSA-N 295.791 3.703 0 50 CHAA CC[C@@](C)(C(=O)Nc1ccccc1)c1ccccc1 393416 KKWLDCKDVWFNIU-QGZVFWFLSA-N 253.345 3.993 0 50 CHAA Cn1c(SCc2ccccc2F)nnc1-c1ccco1 416141 HBHOELNKEBNPIG-UHFFFAOYSA-N 289.335 3.507 0 50 CHAA COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2C)c1 1176888 LHXVTVYTIGHLHU-CYBMUJFWSA-N 299.370 3.503 0 50 CHAA Cc1cccc(-c2cc(N)n(-c3ccccc3C)n2)c1 2532590 IAMQOQCSCFQSMS-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA CCCCn1c2ccc(C)cc2c2nnc(SC)nc21 3612934 VHDSSDZNFHKAOH-UHFFFAOYSA-N 286.404 3.810 0 50 CHAA O=C(Nc1ccc2c(c1)CCC2)NC1CCCCC1 2764677 RAZMNOVGQDARFM-UHFFFAOYSA-N 258.365 3.630 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 9228233 FMGSKLZLMKYGDP-UEFGCPDKSA-N 288.431 3.879 0 50 CHAA world COc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1C(C)C 54683529 HCAGMOAQCZNCQN-QGZVFWFLSA-N 296.370 3.670 0 50 CHAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1 2526596 QVIOHUHOVGIIIK-NEPJUHHUSA-N 281.281 3.852 0 50 CHAA C[C@@H](c1ccccn1)N(Cc1ccccc1)Cc1cnc[nH]1 328593546 ICUZOQZHQYIAKQ-HNNXBMFYSA-N 292.386 3.568 0 50 CHAA CC(C)N1CCC(Nc2ccc(C3CC3)c(F)c2)CC1 240894798 IPYVOBKUOWADDW-UHFFFAOYSA-N 276.399 3.988 0 50 CHAA COc1cccc([C@H]2CCCCN2Cc2cc(C)no2)c1 215772249 XWQKKFBMQIPLMB-QGZVFWFLSA-N 286.375 3.719 0 50 CHAA c1ccc(-c2nc3nccc(-c4cccs4)n3n2)cc1 71754955 NCHPMVKSFQHWKC-UHFFFAOYSA-N 278.340 3.520 0 50 CHAA CC(C)c1cc(C(=O)NCCCc2cccnc2)cs1 222871039 GCRDGKOMIWTRBB-UHFFFAOYSA-N 288.416 3.629 0 50 CHAA COc1ccc2cc([C@H](C)NC(=O)N3CCCC3)ccc2c1 426615377 FZIWCWUOJCNORV-ZDUSSCGKSA-N 298.386 3.715 0 50 CHAA Cc1ccc(-c2cnn([C@H]3CCCCO3)c2)c(C)c1 426597314 XXSPUVYSHPGHFP-MRXNPFEDSA-N 256.349 3.866 0 50 CHAA CC(C)(C)OCc1cc(Br)ccc1F 230537161 GIPQGBLNUGGCSA-UHFFFAOYSA-N 261.134 3.903 0 50 CHAA CC(=O)c1ccc(-c2ccccc2-c2nnc(C)o2)cc1 96161890 FCKLJEYCPKMYIW-UHFFFAOYSA-N 278.311 3.915 0 50 CHAA CC/C=C(\C)C(=O)Nc1nc2ccc(C)cc2s1 207098209 YXSWQUJNGUXUGK-BJMVGYQFSA-N 260.362 3.900 0 50 CHAA Cc1cc(C(=O)N2CC[C@H](c3ccccc3)[C@H](C)C2)co1 187406794 VUQSKELZAFACKM-DYVFJYSZSA-N 283.371 3.854 0 50 CHAA C[C@@H](CCCCCCCC[C@H](C)C(=O)O)C(=O)O 2029360 VIOXNPPYWFKBCR-RYUDHWBXSA-N 258.358 3.549 0 50 CHAA Cc1ccc(NS(=O)(=O)Cc2cccc(Cl)c2)cc1 16579647 YWCQQECRZRZTIN-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA COc1ccccc1C[C@@H](C)N[C@H](C)CCCC(C)(C)O 2499173 XKAWVQWKRHVDFP-HUUCEWRRSA-N 293.451 3.546 0 50 CHAA CC(C)c1ccccc1NC(=O)C[C@H]1C[C@@H](O)C1(C)C 1875292935 XAMWJERKQQXBMT-IUODEOHRSA-N 275.392 3.546 0 50 CHAA Cc1cccc([C@H]2CCN(C(=O)N3CCCC4(CC4)C3)C2)c1 1875343373 ZHCVIOPLAARVCU-KRWDZBQOSA-N 298.430 3.780 0 50 CHAA COc1ccc([C@@H](C)NC(=O)Nc2ccccc2)cc1 20460221 AUIJMHGJNKKVIV-GFCCVEGCSA-N 270.332 3.578 0 50 CHAA O=C(CCC1CCCCC1)NCCc1ccccc1 224876 DRGREWWWFIRJSV-UHFFFAOYSA-N 259.393 3.706 0 50 CHAA biogenic C[C@H](C[C@@H]1CCOC1)NC[C@@H]1CCCCc2ccccc21 2325752156 VFGMHAKNUIWSGI-RYRKJORJSA-N 287.447 3.901 0 50 CHAA CC(C)=CCOc1c2occc2cc2ccc(=O)oc12 1904 OLOOJGVNMBJLLR-UHFFFAOYSA-N 270.284 3.884 0 50 CHAA endogenous,in-man CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12 36618 FXHQPYDEYABRMX-UHFFFAOYSA-N 295.338 3.821 0 50 CHAA in-vitro COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 215108 SLSPVEMEGSKNRK-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1ccc(CN2C[C@@H](C)C[C@H](C)C2)c(C)c1C 220104 QLODLMUCFHGYSF-STQMWFEESA-N 261.409 3.790 0 50 CHAA CC(C)COC(=O)Oc1cccc(Br)c1 276817 BGVXUCZFFMKOEG-UHFFFAOYSA-N 273.126 3.621 0 50 CHAA Cn1c(-c2ccc(Cl)cc2Cl)[n+](C)c2ccccc21 279156 JYOXFBSLLIPFKL-UHFFFAOYSA-N 292.189 3.977 0 50 CHAA Oc1ccc(-c2ccccc2)cc1I 400276 RXRDOSHIMLSXKG-UHFFFAOYSA-N 296.107 3.664 0 50 CHAA CCOc1ccccc1NC(=O)[C@H](C)c1ccccc1 475900 GILNCGJOKNAIRF-CYBMUJFWSA-N 269.344 3.828 0 50 CHAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 2740915 AKVDOZHRGXLZCR-UHFFFAOYSA-N 291.276 3.963 0 50 CHAA CCc1nnc2sc(-c3cccc4ccccc34)nn12 4487567 DAYPVHUSLDACGH-UHFFFAOYSA-N 280.356 3.568 0 50 CHAA Cc1ccc(C)c(OCCCCCn2ccnc2)c1 6797268 APBHFMBWFNWTEH-UHFFFAOYSA-N 258.365 3.749 0 50 CHAA CCc1ccc2nc(C)c(CN(CC)CC)c(O)c2c1 8714140 YJCBOLNQTLYHTO-UHFFFAOYSA-N 272.392 3.653 0 50 CHAA CCOc1ccc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 104288388 GITAKVTZYVRZDB-RMRKRWHISA-N 287.403 3.640 0 50 CHAA CCc1c(C(=O)N[C@@H](CC)c2ccccn2)csc1C 67677442 SOUJDOHVNMWURW-AWEZNQCLSA-N 288.416 3.895 0 50 CHAA Oc1csc(Cc2nc(-c3ccccc3)cs2)n1 1395311 INERSTGRFNBJNM-UHFFFAOYSA-N 274.370 3.563 0 50 CHAA CCn1ncc(C(=O)Nc2c(C)cccc2C(C)C)c1C 2764754 FLAQNCGSUIQGOU-UHFFFAOYSA-N 285.391 3.896 0 50 CHAA Cc1cnccc1NCCn1ccnc1-c1sccc1C 72146160 MUCGLINZNNHYAN-UHFFFAOYSA-N 298.415 3.736 0 50 CHAA C[C@@H]1c2ccccc2CN1C(=O)CC1=CCCCC1 334175139 BNSMUBBKCPEMJX-CYBMUJFWSA-N 255.361 3.980 0 50 CHAA COc1ccc(-c2cccc(CN)c2)c2ccc(C)nc12 32603485 VJSGJOHHIZXRND-UHFFFAOYSA-N 278.355 3.678 0 50 CHAA CC(=O)c1cc(CN(Cc2ccncc2)C2CC2)cs1 97642002 FHZAARRLGUDWDN-UHFFFAOYSA-N 286.400 3.510 0 50 CHAA O=C1CC[C@@H](c2c[nH]c3cc(Br)ccc23)C1 145657664 TWDVYIPKPMKBCL-MRVPVSSYSA-N 278.149 3.767 0 50 CHAA CC(=O)Nc1ccc(CN2CCC[C@H]3CCCC[C@H]32)cc1 93480681 VXAOILQJGGWAGN-SJLPKXTDSA-N 286.419 3.800 0 50 CHAA c1cc(-c2noc(-c3ccc([C@H]4CCCO4)s3)n2)ccn1 96165289 NBOSASNNDZSKPQ-LLVKDONJSA-N 299.355 3.712 0 50 CHAA C[C@H](c1ccon1)N(C)C(=O)c1ccc2sccc2c1 91973844 SSNSDQSNEQCNRG-SNVBAGLBSA-N 286.356 3.723 0 50 CHAA C[C@@H](c1ccc(-c2ccnc(CO)c2)cc1)N1CCCCC1 534581619 METXOJVBPNDCRA-HNNXBMFYSA-N 296.414 3.788 0 50 CHAA CCCCNC(=O)CC1(Cn2cccc2)CCCCC1 888103950 NMVPRQZUGJZPIW-UHFFFAOYSA-N 276.424 3.745 0 50 CHAA C[C@@H]1C[C@H]1c1noc([C@H]2CC(C)(C)Oc3ccccc32)n1 575029489 HWRQSSYGIRYCPT-RTXFEEFZSA-N 284.359 3.886 0 50 CHAA c1ccc([C@@H]2CN(Cc3ccoc3)C[C@H](C3CC3)O2)cc1 1529172850 QJFPAHODYHXXJZ-ZWKOTPCHSA-N 283.371 3.632 0 50 CHAA c1ccc(-c2ccc(CN3CCSCC3)cc2)cc1 4990092 GONVYAOQFZRFPH-UHFFFAOYSA-N 269.413 3.902 0 50 CHAA Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1Cl 472323 XPAOUFKLYQQJKR-UHFFFAOYSA-N 283.158 3.796 0 50 CHAA Cc1ccc(C)c(NS(=O)(=O)Cc2ccccc2C)c1 16578747 XPUOMRICTOPADT-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2C)c1 16578882 DAURNXAKECMBSE-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA Cc1nc2c(s1)CCC[C@@H]2n1ccnc1-c1cccnc1 1857723048 UWGBNWFCYGIWBO-ZDUSSCGKSA-N 296.399 3.636 0 50 CHAA CCn1c(COc2ccc(OC)cc2)nc2ccccc21 118464 FZAGBIIYFVFVNN-UHFFFAOYSA-N 282.343 3.644 0 50 CHAA Cc1cccc(NC(=O)c2ccc(Br)o2)c1 290618 QFGQKZTXYFTFRW-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA Cc1cc(O)c(NC(=O)c2cccc(Cl)c2)cc1C 330814 DQRJFZAJQLTIKB-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1 6846 KZENBFUSKMWCJF-UHFFFAOYSA-N 292.381 3.721 0 50 CHAA aggregator,in-vitro CC[C@@H](C)NCCCOc1ccc(C)cc1Cl 2823520 LSTXSRURRVUZHP-GFCCVEGCSA-N 255.789 3.805 0 50 CHAA COc1ccc(-c2nc3ccccc3n2C)c(Cl)c1O 63868106 KTVSLWQSDZRXNS-UHFFFAOYSA-N 288.734 3.608 0 50 CHAA CC(C)(C)OC(=O)Nc1cnc(Cl)c(Cl)c1 66055036 DKHGGFHSPXVTDE-UHFFFAOYSA-N 263.124 3.735 0 50 CHAA O=C1N[C@H]2CCCC[C@H]2C1(c1ccccc1)c1ccccc1 149601812 VQOALIIWEHHEIA-MSOLQXFVSA-N 291.394 3.661 0 50 CHAA COc1cc(Br)c(Cl)cc1Cl 36532753 SJIIFORJBWPNPM-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA CC(C)c1noc(Cc2ccc(NC(=O)CC3CC3)cc2)n1 283267107 SHTMBFCSAYDAPL-UHFFFAOYSA-N 299.374 3.522 0 50 CHAA CC(C)Oc1cccc(-c2ccc(C(=O)N(C)C)cc2)c1 96154048 ZSCXOCSSQWYWQX-UHFFFAOYSA-N 283.371 3.843 0 50 CHAA C=CC(=O)N[C@H](C)c1ccc(Oc2ccccc2)c(F)c1 1336706373 RJANZPNDTHYCSE-GFCCVEGCSA-N 285.318 3.981 0 50 CHAA Fc1cccc2ncnc(Nc3ccc4[nH]ccc4c3)c12 204051443 FSZZZYSBTGOPBN-UHFFFAOYSA-N 278.290 3.994 0 50 CHAA COc1ccc(C(=O)[C@H](C)Oc2ccccc2Cl)cc1 466841 KPVPETIHAUGNES-NSHDSACASA-N 290.746 3.999 0 50 CHAA COc1ccc(Cc2noc(-c3ccccc3C)n2)cc1 443116 UBRGOMYUCKTEAV-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA COc1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1 456801 LJVIDRQEMOHZLB-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA O=C(Nc1ccccc1Cl)c1ccc2nsnc2c1 871602 JTKVGPTZSWJNKZ-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA CC1(CCC(=O)N2CCC[C@@H](Nc3ccccc3)C2)CC1 11938158 IMWYVMIHNISRFH-MRXNPFEDSA-N 286.419 3.670 0 50 CHAA O=C(c1ccccc1)[C@@H](Sc1ncn[nH]1)c1ccccc1 18116351 QYSLYQQIXGIZCS-HNNXBMFYSA-N 295.367 3.521 0 50 CHAA CO[C@H]([C@@H]1CCCCC1=O)C1([Si](C)(C)C)CC1 169829548 GMDYHIXLGVANRC-DGCLKSJQSA-N 254.446 3.633 0 50 CHAA CCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1 6698533 MZDGNHGHSZFQBE-UHFFFAOYSA-N 296.370 3.676 0 50 CHAA Cc1cc(C)n2ncc(-c3ccc(Cl)cc3)c2n1 208575 GQLPYRWAOLDNSK-UHFFFAOYSA-N 257.724 3.667 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C)cc1 104207 WSOPYWQFBJOLCZ-KRWDZBQOSA-N 280.371 3.972 0 50 CHAA COc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1 406735 AFZKCDKVAOIZFD-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA CC[C@@H](C)N([C@H](C)CC)S(=O)(=O)c1ccc(C)cc1 461480 PCHFKWZWBZLRHZ-ZIAGYGMSSA-N 283.437 3.583 0 50 CHAA O=Cc1cccn1-c1ccc(Cl)c(C(F)(F)F)c1 1527083 ZXUPASXBZUWDHF-UHFFFAOYSA-N 273.641 3.962 0 50 CHAA CCOC(=O)c1cc2ccc(Cl)c(Cl)c2[nH]1 2534084 FMVMKBJJIJVITG-UHFFFAOYSA-N 258.104 3.651 0 50 CHAA CCOc1ccc2ccccc2c1CNCc1cccnc1 4413466 VTAJDVZPSLDTAP-UHFFFAOYSA-N 292.382 3.923 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101514799 HLLMKAGHNZRMKS-HOSILWTGSA-N 289.444 3.780 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)c1ccc(Cl)cc1 35183899 WLYPTKUXIZZVOF-LLVKDONJSA-N 260.720 3.990 0 50 CHAA CC(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C=C3C 334160658 JMPHVEXCKQHMMN-UHFFFAOYSA-N 297.354 3.627 0 50 CHAA CC(=O)c1cc(CN(C)[C@H](C)c2nc(C)cs2)cs1 244882496 XSZGCZAWMHVJMG-SNVBAGLBSA-N 294.445 3.909 0 50 CHAA CC[C@H](NC1CCN(c2ccccc2)CC1)c1cccnc1 534592138 JMGLMFZISHYNEW-IBGZPJMESA-N 295.430 3.791 0 50 CHAA O=C(O)Cc1cccc2c1[nH]c1c(Cl)cccc12 205069964 NUTYGMIYEFIHFA-UHFFFAOYSA-N 259.692 3.602 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2)c(C)c1 364836 VAYGVZMHMPXTDG-CQSZACIVSA-N 269.344 3.709 0 50 CHAA O=C(NC1CCCCC1)c1cc(F)c(F)cc1Cl 1117016 UMXQYPSJWGNNNY-UHFFFAOYSA-N 273.710 3.681 0 50 CHAA C[C@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1 617759 XRQZRQODBILACV-AWEZNQCLSA-N 267.372 3.641 0 50 CHAA CC(C)c1ccc(-c2cnc3cccc(F)c3c2)nn1 1875246233 BVPUNKDQEOVDBQ-UHFFFAOYSA-N 267.307 3.954 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 444395 AWIFVPNLXKARDL-UHFFFAOYSA-N 282.343 3.678 0 50 CHAA Cc1ccc2nc(-c3c(F)cccc3Cl)[nH]c2n1 162969837 MMFKAFJUTYJTMI-UHFFFAOYSA-N 261.687 3.726 0 50 CHAA CCc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1 476979 CDNIWRNMHWCQAU-IAGOWNOFSA-N 265.356 3.991 0 50 CHAA CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1 13326467 TZUGCTXLJIBNCA-UHFFFAOYSA-N 295.382 3.755 0 50 CHAA Cc1cc(Cn2ccnc2-c2cccc(O)c2Cl)ccn1 1875245035 HFMTZTYZXOTICV-UHFFFAOYSA-N 299.761 3.661 0 50 CHAA CCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1 1068857 UKMXDTRGNSMMJX-UHFFFAOYSA-N 266.296 3.859 0 50 CHAA biogenic O=C(NC1CCCCCCC1)c1cc2ccccc2oc1=O 2772473 DKBRUXRCZMHYIM-UHFFFAOYSA-N 299.370 3.636 0 50 CHAA Cc1onc(-c2cccs2)c1C(=O)NC1CC(C)(C)C1 1120670667 USQRWLDLNQFMQL-UHFFFAOYSA-N 290.388 3.630 0 50 CHAA C=CC(=O)N[C@H](C)c1ccccc1-c1ccc(F)cc1 1875376142 NHRFXPGTHXEQQU-GFCCVEGCSA-N 269.319 3.856 0 50 CHAA CC(C)c1cccc(C(C)C)c1NC(=O)Cc1nccn1C 1875335432 JASLIELJUQTLJC-UHFFFAOYSA-N 299.418 3.848 0 50 CHAA FC(F)(F)Oc1cc(Br)c2c(c1)CCCN2 1775955630 MDVBDLPWHCPUPW-UHFFFAOYSA-N 296.086 3.706 0 50 CHAA FC(F)(F)Cn1ncc(N[C@@H]2C[C@H]3CC[C@H]2C3)c1C1CC1 2325827467 HAKJDUAGCCZTQV-ZMLRMANQSA-N 299.340 3.923 0 50 CHAA O[C@H]1CCc2cc(-c3cccc(-c4ccccn4)c3)cnc21 2325875542 VQFZVGZCFKXPSJ-SFHVURJKSA-N 288.350 3.790 0 50 CHAA COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 298916 MCHUCDBSAXDFOC-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCOC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 357744 WZSJJTWEKRPQAH-UHFFFAOYSA-N 280.327 3.511 0 50 CHAA CCn1c(S)nnc1-c1ccc(Cl)cc1Cl 408523 URGAJCLVURYCLJ-UHFFFAOYSA-N 274.176 3.561 0 50 CHAA C[C@H]1CCCN(CC(=O)Nc2cccc3ccccc23)C1 411568 HTDXYODRGKMOEA-AWEZNQCLSA-N 282.387 3.510 0 50 CHAA OCc1cn(Cc2ccccc2Cl)c2ccccc12 469467 QBFIKCLKGNONKP-UHFFFAOYSA-N 271.747 3.835 0 50 CHAA CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)cc2)c1C 4007933 QMYAWBHQISSURJ-UHFFFAOYSA-N 269.344 3.808 0 50 CHAA c1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1 57353341 MXNUCQWENGRCBP-UHFFFAOYSA-N 294.354 3.510 0 50 CHAA FC(F)(F)Oc1ccc2nc(Br)sc2c1 38537397 KDMNQLMJVHMDCQ-UHFFFAOYSA-N 298.083 3.957 0 50 CHAA in-vitro CCOC(=O)c1c(-c2ccc3ccccc3c2)c[nH]c1N 168347 XECMUZLIYVINON-UHFFFAOYSA-N 280.327 3.594 0 50 CHAA CC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21 343668 OUNBBIYHRZELDA-UHFFFAOYSA-N 291.354 3.609 0 50 CHAA biogenic CNc1cc(C)nc(NCc2ccc3[nH]c(C)c(C)c3c2)n1 71730514 PPGDPTZJEJVGLX-UHFFFAOYSA-N 295.390 3.537 0 50 CHAA CSc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)cc1 39454742 UIXXCPIZWSSKOW-AWEZNQCLSA-N 287.432 3.511 0 50 CHAA CC[C@H](C)CN1CCC[C@H](c2n[nH]cc2CC(C)C)C1 43041573 PDKBWNGWHZWMNM-GJZGRUSLSA-N 277.456 3.834 0 50 CHAA O=C(Nc1ccc(-n2ccnc2)cc1)N1CCCCCCC1 95519715 XUQHDZWRMXCJKK-UHFFFAOYSA-N 298.390 3.670 0 50 CHAA COc1ccc(CN(C)C2CCSCC2)cc1Cl 97173163 JSYZUQJHNPHQOS-UHFFFAOYSA-N 285.840 3.676 0 50 CHAA COc1cc(/C=C(\C)c2cnccn2)ccc1SC 180382069 IPVGPWXCNVLZKK-DHZHZOJOSA-N 272.373 3.768 0 50 CHAA c1cc2cc(CN(Cc3cscn3)C3CC3)ccc2[nH]1 244652068 GZDSMQQLSOVZCT-UHFFFAOYSA-N 283.400 3.789 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C=C[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2O 257346277 XGWRPPUOKMMEOO-IFHBXBJUSA-N 290.447 3.527 0 50 CHAA CC(C)(CNc1cccc2c1OCC[C@@H]2O)c1ccccc1 184068834 CDRXGWYMVXDXME-KRWDZBQOSA-N 297.398 3.892 0 50 CHAA CCO[C@@H](C)C(=O)OC1CCC(C(C)(C)C)CC1 170620454 NTSSOITWBLURLA-HIFPTAJRSA-N 256.386 3.560 0 50 CHAA C[C@@H]1CCC[C@@H](OCC(=O)N2CCC[C@@H]2C2CCCC2)C1 170626226 PATINMGCBUPUQC-DJIMGWMZSA-N 293.451 3.763 0 50 CHAA Oc1ccc(Cl)cc1-c1nc2ccc(F)cc2[nH]1 37439972 YGSKPYOLWPWBLM-UHFFFAOYSA-N 262.671 3.728 0 50 CHAA Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C 572713 AEVLJEGVEXIGQU-SNVBAGLBSA-N 269.175 3.847 0 50 CHAA Cc1ncsc1C(=O)Nc1onc(-c2ccccc2)c1C 1529191660 AXMUPWRHKXYUMI-UHFFFAOYSA-N 299.355 3.667 0 50 CHAA Cc1cc2cc(Br)ccc2nc1Cl 2583877 VKGSTGZYRFTWNA-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro C[C@H](Sc1ccccc1)C(=O)NC1CCCCC1 443579 XPKSWDHOJFBZPN-LBPRGKRZSA-N 263.406 3.616 0 50 CHAA CN(C)C(=O)C[C@H](c1ccccc1)c1ccccc1Cl 14949706 BFYGTLALFCCCGU-OAHLLOKOSA-N 287.790 3.950 0 50 CHAA C[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 4460518 SXTRFJRVKOWQPO-ZDUSSCGKSA-N 297.354 3.590 0 50 CHAA COc1ccc([C@@H](C)NC(=O)Nc2ccc(F)cc2)cc1 6700036 AFDQHYXTFSZDGC-LLVKDONJSA-N 288.322 3.717 0 50 CHAA COc1ccc([C@H](C)NC(=O)CCC2CCCC2)cc1 6728538 XMJUGTMNQHBZQO-ZDUSSCGKSA-N 275.392 3.843 0 50 CHAA Cc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1 4295219 ZKQFIAVYHONUFC-UHFFFAOYSA-N 292.386 3.695 0 50 CHAA O=C(Cc1c(Cl)cccc1Cl)Nc1nccs1 6505309 HLOWGVVOKAHZMO-UHFFFAOYSA-N 287.171 3.631 0 50 CHAA CCCSc1ccccc1C(=O)Nc1cc(C)on1 4731910 YQTCOZZFLQMOLC-UHFFFAOYSA-N 276.361 3.737 0 50 CHAA CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C 8498636 YRZOIRJNJLZJKN-HNNXBMFYSA-N 299.370 3.800 0 50 CHAA Cc1onc(NC(=O)c2c(-c3ccccc3)noc2C)c1C 1775988854 MQBAGMQERPAYQM-UHFFFAOYSA-N 297.314 3.507 0 50 CHAA C[C@H]1CCCCN1C1CCN(Cc2ccccc2)CC1 757881 LGWGJGAVDCGFRS-INIZCTEOSA-N 272.436 3.525 0 50 CHAA COc1ccc(CNC(=O)C[C@@H](C)c2ccccc2)cc1 860279 BBCQYMLKCFLNHW-CQSZACIVSA-N 283.371 3.505 0 50 CHAA biogenic Cc1ccc(N[C@@H]2SC(=O)N(c3ccccc3)C2=O)cc1 1196177 AEOCIORIVULVPD-CQSZACIVSA-N 298.367 3.633 0 50 CHAA CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12 2540738 WVMANZPBOBRWCB-UHFFFAOYSA-N 281.359 3.976 0 50 CHAA in-vitro COc1ccccc1O[C@H](C)C(=O)Nc1ccc(C)cc1C 6703061 FKNDSWNZQPJQON-CQSZACIVSA-N 299.370 3.718 0 50 CHAA CC(C)Cc1nnc(NC(=O)c2cccc(Cl)c2)s1 8743191 ZFNQOSKSHOVPAT-UHFFFAOYSA-N 295.795 3.642 0 50 CHAA C1=CO[C@@H](CN[C@H](Cc2ccccn2)c2ccccc2)CC1 225585845 HCSYVPMFZHCBQS-RTBURBONSA-N 294.398 3.648 0 50 CHAA O=c1ccsc2c1[nH]c1ccc(Br)cc12 59944113 UUTHXLRZZHOYIR-UHFFFAOYSA-N 280.146 3.505 0 50 CHAA CC(=O)c1cccc(NC(=O)OC[C@@H]2C[C@H]3C=C[C@H]2C3)c1 100971219 ATBXXGYSMIORHO-QEJZJMRPSA-N 285.343 3.650 0 50 CHAA C[C@@H](CO)N(Cc1ccccc1)Cc1sccc1Cl 65376243 LFXHWYXKFRFNAT-LBPRGKRZSA-N 295.835 3.785 0 50 CHAA CCn1c(C(C)C)nnc1N1CCC[C@@H]1c1ccc(C)o1 358755660 MKYYNIYXLJNEFP-CYBMUJFWSA-N 288.395 3.664 0 50 CHAA Cc1ccc(Nc2ncnc3cccc(F)c23)cc1F 480349471 QZWXHZYZZWYJLW-UHFFFAOYSA-N 271.270 3.960 0 50 CHAA O=C(Cc1cccnc1)N1CCCC[C@H]1c1cccc(F)c1 77541085 SBKDIPTZRGGYCI-KRWDZBQOSA-N 298.361 3.517 0 50 CHAA Cc1cc(-c2ccc(N3CCOCC3)cc2)cs1 426521179 GMCHEQNVTRWPEB-UHFFFAOYSA-N 259.374 3.560 0 50 CHAA CCSC[C@H](C)NCc1coc(-c2ccccc2)n1 823421486 YMNVJMORGBMYNK-LBPRGKRZSA-N 276.405 3.573 0 50 CHAA O[C@H]1CCOc2c(NCc3ccccc3C3CC3)cccc21 766087176 ZUGZWZFDEORPBR-SFHVURJKSA-N 295.382 3.992 0 50 CHAA Cc1cc(C)c2cc(C(=O)OCc3cncc(F)c3)[nH]c2c1 795408077 IAWBPNKLLBEYEG-UHFFFAOYSA-N 298.317 3.676 0 50 CHAA CCCc1nc(N2CCC[C@H](C(C)(C)C)CC2)no1 1529144170 PMHPIPRRVFAPQF-LBPRGKRZSA-N 265.401 3.675 0 50 CHAA Oc1cc(C2CCN(C3CCCCCC3)CC2)ccn1 1772807155 KRFAELAXTSQWCI-UHFFFAOYSA-N 274.408 3.689 0 50 CHAA CC(C)(C)c1csc(NC(=O)Cc2ccccc2)n1 12381783 UFDDTNHYIKKXOJ-UHFFFAOYSA-N 274.389 3.622 0 50 CHAA c1ccc2c(CN3CCC(N4CCCC4)CC3)cccc2c1 4745775 BWEOLLJHOQRUMH-UHFFFAOYSA-N 294.442 3.900 0 50 CHAA CCc1cccc(NC(=O)c2cccc3ncsc23)n1 2100548030 SLUZUWAZMFEIHG-UHFFFAOYSA-N 283.356 3.506 0 50 CHAA Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 140422 YSPFTDIQDFVVLO-UHFFFAOYSA-N 280.249 3.540 0 50 CHAA CC(=O)Nc1ccc(NC(=O)CCCc2ccccc2)cc1 363270 HZHQOOPZPYTVMY-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA O=C(NC1CCCC1)c1cccc(OCc2ccccc2)c1 359593 VNEFYFQPTYPZCQ-UHFFFAOYSA-N 295.382 3.938 0 50 CHAA CCN(CC)CCSc1nc2ccccc2s1 1586335 OEPRMKCQSMXWSG-UHFFFAOYSA-N 266.435 3.730 0 50 CHAA Sc1ccccc1-c1nc(Cc2ccccc2)no1 4031034 FJRJQPWYQQXHIG-UHFFFAOYSA-N 268.341 3.616 0 50 CHAA c1ccc2c(c1)CCC[C@@H]2NCc1ccc2c(c1)OCO2 4891863 UZGDMLFZPIJWMB-INIZCTEOSA-N 281.355 3.583 0 50 CHAA FC1(F)CCC(c2csc(-c3cnccn3)n2)CC1 225451881 CZNCCVRQQKXUKS-UHFFFAOYSA-N 281.331 3.893 0 50 CHAA Cc1cc(C)c(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c(C)c1 102990519 DUIWOWWTTVTZGJ-BYNSBNAKSA-N 269.388 3.842 0 50 CHAA CC[C@@H](NC(=O)c1cccc(F)c1OC)c1cccs1 67654616 ZJXAGYMSTROQRY-GFCCVEGCSA-N 293.363 3.777 0 50 CHAA Clc1cc(N2CCCCC2)nc(-c2ccccc2)n1 826979 DCEZBJWEWQNVGS-UHFFFAOYSA-N 273.767 3.787 0 50 CHAA COc1ccc(C(=O)c2oc3ccccc3c2C)cc1 1388671 ABEDUINFUWIUNI-UHFFFAOYSA-N 266.296 3.981 0 50 CHAA CC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccccc34)[C@@]21C 1425747 UWINOVIQTNZSDT-IAGOWNOFSA-N 284.359 3.560 0 50 CHAA Cc1c([C@H]2CCCN2c2ccnc3ccccc23)cnn1C 253417187 KFIDZHBWVOAKNT-QGZVFWFLSA-N 292.386 3.618 0 50 CHAA Nc1ccc(Br)cc1OCc1ccccc1 74938163 JDMZGIUVZRLWQT-UHFFFAOYSA-N 278.149 3.610 0 50 CHAA O=C(O)c1cc(-c2ccccc2Cl)ccc1F 38078175 DVTKENLTAJBRPP-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro COCCCN(Cc1ccccc1)Cc1ccccc1 71887948 YSEKPLJPWJCMEB-UHFFFAOYSA-N 269.388 3.725 0 50 CHAA COCC1(N(C)C(=O)Nc2c(C)ccc3ccccc23)CC1 96136033 SGCXXXASSKOSMG-UHFFFAOYSA-N 298.386 3.791 0 50 CHAA c1ccc(-c2nnc(CN3CC[C@@H]3c3cccs3)o2)cc1 244852606 UVPRQBFGILHCIS-CYBMUJFWSA-N 297.383 3.745 0 50 CHAA Fc1cc(Br)c(C(F)F)c(F)c1F 263620210 ZCFGGGRQSWIMIG-UHFFFAOYSA-N 260.987 3.804 0 50 CHAA Nc1cc(C(F)(F)F)cc(Cl)c1Br 263624071 NDGKNYZJUIZWHK-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA Cc1nc([C@H]2CC23CCC3)n(-c2ccccc2C)n1 825292230 ZTXUTASWMBTOFE-CYBMUJFWSA-N 253.349 3.542 0 50 CHAA CC[C@@H]1CCCC[C@@H]1NC(=O)N(C)CC1CCCC1 170599933 UAPRKBALIAJFSB-CABCVRRESA-N 266.429 3.787 0 50 CHAA O=C(Nc1n[nH]c(C2CCC2)n1)c1ccc(C2CCC2)cc1 190231066 AGNSRSFKUZJRIP-UHFFFAOYSA-N 296.374 3.592 0 50 CHAA Cc1ncc(C(C)C)c(N(C)Cc2sccc2C)n1 1529153554 FVCOKHGJEHTZRV-UHFFFAOYSA-N 275.421 3.915 0 50 CHAA COc1ccccc1CNC(=O)c1oc2ccccc2c1C 1052221 NGDKKVZLKRITMR-UHFFFAOYSA-N 295.338 3.680 0 50 CHAA Cc1ccc(SCC(=O)N[C@H](C)c2ccccc2)cc1 379595 LLLMPTXKIGLDPC-CQSZACIVSA-N 285.412 3.965 0 50 CHAA C[C@@H]1CCCN(C(=O)c2cccc(Cl)c2Cl)C1 13328889 PNSLQKWMLAXDSE-SECBINFHSA-N 272.175 3.866 0 50 CHAA Nc1nc(-c2ccccc2)c2c(-c3ccccc3)ccnn12 169681441 QCPRGQDGWBAJND-UHFFFAOYSA-N 286.338 3.646 0 50 CHAA Clc1cccc(OCCCN2CCCCC2)c1 2497245 RKZDLFVSZUDGIW-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA C[C@H](C(=O)Nc1cccc(C(F)F)c1)C1CCOCC1 127440437 SAXPIEQXRHTTTJ-JTQLQIEISA-N 283.318 3.625 0 50 CHAA COC(=O)C[C@]1(C)O[C@@H]2CCCC[C@H]2C2=CCCC[C@H]21 247862944 WNVJVFWHEQPCPV-HWMZRRJGSA-N 278.392 3.624 0 50 CHAA biogenic Clc1ccc2ccnc(N[C@H]3CCCOCC3)c2c1 1875295457 YOHVXQVKSYQMCR-ZDUSSCGKSA-N 276.767 3.869 0 50 CHAA CC(C)c1ccccc1O[C@@H](C)C(=O)N1CCCCC1 20495103 BGJIEFRMVDYYRK-AWEZNQCLSA-N 275.392 3.590 0 50 CHAA O=C(Nc1ccc(Cl)cc1Cl)c1ccco1 240759 INHZUTJGFJFPRQ-UHFFFAOYSA-N 256.088 3.839 0 50 CHAA OCc1ccc(-c2ccc(Br)cc2Cl)o1 4856186 AOQCLVQPCDXCKU-UHFFFAOYSA-N 287.540 3.855 0 50 CHAA Cc1ccc(C)c(N2CCN(CCc3ccccc3)CC2)c1 4981114 IDAVULAGODHNKZ-UHFFFAOYSA-N 294.442 3.668 0 50 CHAA FC(F)(F)c1cccc(-c2noc(-c3ccncc3)n2)c1 6704350 PLUYOHSJFZBZIJ-UHFFFAOYSA-N 291.232 3.817 0 50 CHAA CCCN(Cc1cccc(Cl)c1)C(=O)[C@H](CC)OC 55392911 WTDZXJBMWZYVBO-AWEZNQCLSA-N 283.799 3.504 0 50 CHAA O=C(Nc1ccncc1)N[C@@H]1CCC[C@H]1Cc1ccccc1 120749474 SPQXVEXGNHMKKM-DOTOQJQBSA-N 295.386 3.615 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)CC[C@H](O)[C@H]12 36370837 UMFJXEJVAKBCPM-WLLVXSAASA-N 292.463 3.751 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(Cl)cc1C 3553915 FRENLLHTOOXIPZ-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1ccc(-c2cc(C3(O)CCCCC3)on2)cc1 4344200 JNJDFBDWIZJCLQ-UHFFFAOYSA-N 273.332 3.502 0 50 CHAA C[C@H](Cc1cccnc1)Nc1nccc(C2CCCC2)n1 71415797 KNIKGBNVDLFKBI-CYBMUJFWSA-N 282.391 3.572 0 50 CHAA CCn1c([C@H]2C[C@@H]2c2ccc(C)cc2)n[nH]c1=S 8339814 GUVZGKRXASSIMU-NEPJUHHUSA-N 259.378 3.540 0 50 CHAA Oc1cc(F)ccc1-c1ccnn1-c1ccc(F)cc1 328579134 UAXQNFYOQKSSHL-UHFFFAOYSA-N 272.254 3.523 0 50 CHAA CCc1nnc(N2C[C@H](c3ccccc3)C(C)(C)C2)s1 426647885 HFJLZGSLLJNCOY-CYBMUJFWSA-N 287.432 3.731 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3O)[C@H]1[C@H]2C 230053620 YHPKSMCKTAILCI-BFOVYPLBSA-N 258.361 3.928 0 50 CHAA COC(=O)c1cncc(-c2cc(Cl)cc(Cl)c2)c1 91351981 XTZJNKHBQDNDOG-UHFFFAOYSA-N 282.126 3.842 0 50 CHAA COc1cccc([C@H](C)Nc2nccc(C(F)(F)F)n2)c1 298729724 MXOFGDOXNPQGQI-VIFPVBQESA-N 297.280 3.677 0 50 CHAA c1ccc(-c2ncn3c2ncc2sccc23)cc1 252500190 SORVZODPZJTWKZ-UHFFFAOYSA-N 251.314 3.611 0 50 CHAA CC(C)COc1nccc(Br)c1Cl 261493772 IXRYCQQMONAEHY-UHFFFAOYSA-N 264.550 3.532 0 50 CHAA O=C(c1ccc[nH]1)N1CCCC[C@H]1CCc1cccs1 952981200 MGADCBARDPYTEB-ZDUSSCGKSA-N 288.416 3.704 0 50 CHAA CCCCCC[C@@H]1CCC[C@@H]1NCc1ccno1 170595404 PRXZIFJVJZTLHL-HIFRSBDPSA-N 250.386 3.903 0 50 CHAA Cc1cnc(CNc2cc(Br)c(F)cc2C)o1 190868354 PZNIWXYPZFFPJT-UHFFFAOYSA-N 299.143 3.805 0 50 CHAA COc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1 621223 QFKZMAYGUGUBLN-UHFFFAOYSA-N 294.709 3.845 0 50 CHAA CCOc1ccccc1NC(=O)Cc1ccc(Cl)cc1 383543 NUXAPQGXRHEUJT-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CC(C)(C)OC(=O)c1cccc2c1-c1ccccc1C2=O 392556 DPQIRJJPFMVSDP-UHFFFAOYSA-N 280.323 3.853 0 50 CHAA Cc1ccc2ccccc2c1NS(=O)(=O)c1ccccc1 397785 XOVRAMKLFPYFHF-UHFFFAOYSA-N 297.379 3.949 0 50 CHAA C[C@H]1CN(C(=O)Nc2ccccc2)C2(CCCCCC2)O1 406077 NXNWBPCCJHHBBQ-AWEZNQCLSA-N 288.391 3.990 0 50 CHAA Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)cc1 6316528 BSRJGWIZJUXMQU-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA Cc1ccc(CNC(=O)Nc2cccc(C)c2)cc1 6698351 UIGJHBZSHDYWCS-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C)cc1C 6703062 FKNDSWNZQPJQON-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA COc1ccccc1-c1noc(-c2cccc(C)c2)n1 2884089 LPFWNKGKQCTTBK-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA COc1cc2nc(C)sc2cc1N[C@H]1CCC[C@H]1F 1875361323 ROLRQLRPJIYWQD-ZJUUUORDSA-N 280.368 3.916 0 50 CHAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1C(F)(F)F 170652403 DTYHLCHMLPYVNX-UWVGGRQHSA-N 281.318 3.880 0 50 CHAA Cc1n[nH]c(C)c1-c1ccc(-c2c(C)n[nH]c2C)cc1 211413232 JTBBGJWFYXAFGX-UHFFFAOYSA-N 266.348 3.700 0 50 CHAA O=C(O)c1cc(-c2ccnc3[nH]ccc23)c(C2CC2)s1 2325873468 IHGRYJHFFIQNJT-UHFFFAOYSA-N 284.340 3.867 0 50 CHAA COc1cc(SC)ccc1C(=O)N(C)c1ccccc1 30604 GMEMKYCEOFGSPR-UHFFFAOYSA-N 287.384 3.694 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1F 38877 BBRFANCGWIATPZ-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 146637 ZONNVJGZQKZEGK-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA CC[C@H](C(=O)Nc1ccccc1C(=O)O)c1ccccc1 621170 AVWXAXAJRWROND-ZDUSSCGKSA-N 283.327 3.517 0 50 CHAA COc1cccc(NC(=O)Nc2cc(C)ccc2F)c1 2856089 WCYNFXFNXQVLND-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA Cc1ccc(-c2nn3c(O)c(Cl)c(C)nc3c2C)cc1 6556805 IVQORKRTSVBDAZ-UHFFFAOYSA-N 287.750 3.681 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 104014920 IZDKSFJXJNRJJR-DXGHHDSJSA-N 275.779 3.658 0 50 CHAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCc2c([nH]c3ccccc23)C1 103572915 OBUIFGBBXSRWAU-SOUVJXGZSA-N 278.399 3.738 0 50 CHAA CC(=O)OCC12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13 101045612 JHQWQHZFZGIOGP-YBXZHIRMSA-N 276.335 3.576 0 50 CHAA Cc1ccc2[nH]cc(-c3cccc(-n4cnnc4)c3)c2c1 67770632 SNEAJWQRGKEISH-UHFFFAOYSA-N 274.327 3.724 0 50 CHAA C[C@H](NC(=O)c1cc(F)c(F)cc1Cl)c1ccncc1 38139214 UNYPLWIXGSZFBZ-QMMMGPOBSA-N 296.704 3.504 0 50 CHAA Cc1ccc(CN[C@@H](c2cccs2)C2(CO)CCC2)o1 449767772 QXCKAYOTFGZYGI-HNNXBMFYSA-N 291.416 3.643 0 50 CHAA COc1cc(C23CC4CC(CC(C4)C2)C3)ccc1N 139824803 NEHPZVPFVRREGQ-UHFFFAOYSA-N 257.377 3.745 0 50 CHAA c1csc(CN[C@@H]2c3ccccc3CC23CCOCC3)c1 290104386 IZAAQDFVLHIGOL-QGZVFWFLSA-N 299.439 3.932 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(N)c(Cl)c2)cc1 86005567 YJAALMZJWKGXKG-UHFFFAOYSA-N 275.735 3.766 0 50 CHAA Cc1ccnc(-c2ccc([C@H](C)N3CCCC3)cc2)n1 426723860 KCIATYPFENBGBJ-AWEZNQCLSA-N 267.376 3.609 0 50 CHAA Cc1ccc([C@H]2CC(=O)c3cnn(-c4ccccc4)c3C2)o1 95117736 RKAZEWKUGIWXHI-CYBMUJFWSA-N 292.338 3.686 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2ccccn2)C1 91893298 MOCFJJNGNVIIHK-SFHVURJKSA-N 286.419 3.957 0 50 CHAA Cc1ccccc1Cc1nc(C2CC2)nn1C(C)(C)C 95512745 ZVDFAEUTIKDAIC-UHFFFAOYSA-N 269.392 3.810 0 50 CHAA COc1cc(C(=O)N(C(C)C)C(C)C)c2ccccc2n1 622796907 UYUCSTIKHJBTBR-UHFFFAOYSA-N 286.375 3.502 0 50 CHAA CC(C)(C)C(=O)OCOc1cccc(Cl)c1Cl 170591380 WZJPWVCEKNLRBL-UHFFFAOYSA-N 277.147 3.919 0 50 CHAA CC(=O)Nc1cccc(N[C@H]2CCOC[C@H]2CC(C)C)c1 1616041516 XWVARHNVWTVYPK-PBHICJAKSA-N 290.407 3.508 0 50 CHAA CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1 456235 FALODDURDKXEHO-CQSZACIVSA-N 283.371 3.963 0 50 CHAA Cc1cc(-c2cn(C)nc2-c2ccccc2)c(F)cc1O 1772819512 NDNUGASPPDVFKZ-UHFFFAOYSA-N 282.318 3.907 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2F)c1 19422886 OJVBGHMKEHJBKT-UHFFFAOYSA-N 291.709 3.934 0 50 CHAA Cc1ccccc1CC[C@@H]1CCCN(Cc2nccn2C)C1 12307188 QIXZRMGUNHMMPB-KRWDZBQOSA-N 297.446 3.573 0 50 CHAA COc1ccc(-c2noc([C@H](C)Oc3ccccc3)n2)cc1 6409333 BQZNKWZFLUGJEB-LBPRGKRZSA-N 296.326 3.885 0 50 CHAA C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1F 2854096 IPSNEJDNJHOSJA-MRVPVSSYSA-N 273.710 3.633 0 50 CHAA CC[C@H]1CC[C@H](C(=O)N[C@H](C)c2c(C)noc2C)CC1 252570599 WWWNWMOJUKDYOG-LERXQTSPSA-N 278.396 3.685 0 50 CHAA O=C1NCc2ccc(-c3cccc(F)c3C3CC3)cc21 1875387058 LUPIVMGNDWXLOU-UHFFFAOYSA-N 267.303 3.614 0 50 CHAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1 29315 OSNIVPSEQOLUPZ-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2OCC)cc1 29954 ACNPXHGGSDIZRD-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA CCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 108723 GFJZRJAYPJKHNF-UHFFFAOYSA-N 295.342 3.937 0 50 CHAA O=C(Nc1ccc(F)cc1)c1cc2ccccc2o1 133052 FEUYULCIWUILDN-UHFFFAOYSA-N 255.248 3.824 0 50 CHAA Cc1cccc(NC(=O)c2c(F)cccc2F)c1C 210616 ZFUXRLHELQWOHQ-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA C[C@@H](CCN(CCO)Cc1ccccc1)c1ccccc1 2497756 FTKVQIKBBWRAIS-KRWDZBQOSA-N 283.415 3.675 0 50 CHAA CC(C)n1c(S)nnc1-c1csc2c1CCCC2 2569146 GXYQMRCSDPKVFL-UHFFFAOYSA-N 279.434 3.755 0 50 CHAA CCc1ccc(-c2ocnc2Cc2ccccc2)nc1 2356147881 VJPQSJBEJJPRCC-UHFFFAOYSA-N 264.328 3.890 0 50 CHAA COc1ccc(C(=O)c2ccccc2Br)cc1 4550449 KAQIWWJREILQAQ-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA Cc1ccc(CCC(=O)N2CCCc3ccccc32)cc1 10328215 RMICROZIHWHULV-UHFFFAOYSA-N 279.383 3.907 0 50 CHAA CCCCN(Cc1ccc(C)s1)C(=O)[C@@H]1CCCCO1 55371312 FPUMJYHCNYNTDH-HNNXBMFYSA-N 295.448 3.754 0 50 CHAA CN[P@](=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl 1557007 BOFHKBLZOYVHSI-SFHVURJKSA-N 291.715 3.990 0 50 CHAA biogenic,in-man CCc1cc(Nc2cnn(CC(C)C)c2C2CC2)nc(C)n1 340908128 YFGONVHTXGLCAB-UHFFFAOYSA-N 299.422 3.821 0 50 CHAA Cc1cccc(CNC(=O)Nc2cccc(Cl)c2)c1 48438730 KLFDTMKTGRMQAW-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA C[C@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1 80823791 MBZJACXZRIUXFP-MRXNPFEDSA-N 281.399 3.789 0 50 CHAA Cc1ccc2c(c1)[C@@H](NC(=O)c1scnc1C)CCC2 179476610 UPCLMAUXHWOFIC-AWEZNQCLSA-N 286.400 3.567 0 50 CHAA CC[C@@H]1CCCCCN1C(=O)c1cc(C(C)C)on1 179681326 SSYZAEWRDGPMRG-GFCCVEGCSA-N 264.369 3.593 0 50 CHAA Cc1cc([C@H]2CCCCN2CCCc2ccco2)no1 299795057 KQCQECIBFLDAHY-MRXNPFEDSA-N 274.364 3.736 0 50 CHAA O=C(O)c1c(-c2cccc(F)c2)coc1C(F)(F)F 725245083 AAWJJGAKQFOLCB-UHFFFAOYSA-N 274.169 3.803 0 50 CHAA COC(=O)c1cc2cc(C(F)(F)F)ccc2s1 1390455 JWHOGTDVUZFYNO-UHFFFAOYSA-N 260.236 3.707 0 50 CHAA in-vitro CC(=O)c1cc(C)ccc1OC(=O)c1ccc(F)cc1 433441 RIXQBCMKXOVRJN-UHFFFAOYSA-N 272.275 3.556 0 50 CHAA CCC(CC)NC(=O)/C=C/c1ccccc1Cl 456828 HZCADUPMUKWSCR-MDZDMXLPSA-N 251.757 3.658 0 50 CHAA COc1ccccc1NC(=O)N[C@@H](C)c1ccc(C)cc1 6741968 OJMXDESRIAXKIG-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA Cc1cc(Br)cc(C)c1Br 2571856 XXFGKGMZLZIPCN-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA in-vitro C[C@H]1CCCN(C(=O)C(C)(C)Oc2ccc(F)cc2)CC1 499113717 FLOBPTMZPUQAKO-ZDUSSCGKSA-N 293.382 3.632 0 50 CHAA COc1cccnc1CN1CCC(Cc2ccccc2)CC1 1206611418 VNQFIMLECMRJEF-UHFFFAOYSA-N 296.414 3.545 0 50 CHAA CC(C)c1ccccc1[C@H](C)NC(=O)C[C@@H]1OCC[C@@H]1C 1875353684 CCKIDWFDFDPPTA-ZQIUZPCESA-N 289.419 3.802 0 50 CHAA C=CC(=O)Nc1ccc2c(Oc3ccccc3)ncnc2c1 1776007204 YTQPQWUOQWSRCB-UHFFFAOYSA-N 291.310 3.547 0 50 CHAA Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)no1 30959 NFZPLDOANRZRPJ-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA c1ccc2oc(Cc3nc4ccccc4o3)nc2c1 208374 HZCFBULZGPEMOB-UHFFFAOYSA-N 250.257 3.560 0 50 CHAA Oc1ccccc1OCc1nc2ccccc2s1 230250 RBWODSZEUGEGOO-UHFFFAOYSA-N 257.314 3.581 0 50 CHAA O=C1C[C@@H](c2ccccc2)Sc2nc3ccccc3n21 240040 GXFUOCQAEIOYDU-AWEZNQCLSA-N 280.352 3.914 0 50 CHAA COc1ccc(OC)c(NC(=O)c2ccc(C)c(C)c2)c1 368765 JQNACHKTTMMNTF-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1ccc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 470592 SMAKUSOBLCASSB-DZGCQCFKSA-N 277.433 3.782 0 50 CHAA C[C@H](NC(=S)Nc1ccccc1)c1cccs1 858582 VPBKMESCEAYGDR-JTQLQIEISA-N 262.403 3.796 0 50 CHAA Cc1nnc(Nc2ccc(F)cc2)c2ccccc12 1244249 HZRPVTOBRLNPKR-UHFFFAOYSA-N 253.280 3.821 0 50 CHAA CO[C@H](C)c1ccc(-c2ccc(CN(C)C)cc2CO)cc1 2356136261 MOZYMEMYWNACKN-CQSZACIVSA-N 299.414 3.615 0 50 CHAA CSc1ccccc1NC(=O)c1cccc(F)c1 3432704 XCNXRSYUBPBANV-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA COc1cnccc1-c1ccc([C@H](C)N2CCCC2)cc1 2356165732 HQOUKDVBFGLFET-AWEZNQCLSA-N 282.387 3.914 0 50 CHAA Cc1cccc(OCc2nnc(-c3ccccc3)o2)c1C 4841291 JFTBDGORGZYPHZ-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA O=C(CCC1CCCCC1)Nc1ccccc1C(=O)O 4907476 RHLNCMBSPPKPDG-UHFFFAOYSA-N 275.348 3.684 0 50 CHAA COc1ccc(CN(C)C(=O)CCc2ccc(C)cc2)cc1 10434186 RVQSIHKNOQDCGV-UHFFFAOYSA-N 297.398 3.595 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3cccc(F)c3)CC2)c1 55292372 RPMHTPUVGMYAJN-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA CCCc1nnc(S)n1-c1ccc(C(C)C)cc1 6391391 JHBBRAIHCYIQIC-UHFFFAOYSA-N 261.394 3.632 0 50 CHAA O=C(NCc1ccccc1Cl)C1CCCCC1 443057 KYOARFPRRWJROA-UHFFFAOYSA-N 251.757 3.537 0 50 CHAA CC(=O)c1ccn(Cc2csc(C3CCCCC3)n2)n1 253415562 HOUCBBAWMXTLMB-UHFFFAOYSA-N 289.404 3.638 0 50 CHAA CC(C)[C@H](NC(=O)N1CCCCCCC1)c1cccnc1 534647233 FMYRBWDAXIRBLC-INIZCTEOSA-N 289.423 3.754 0 50 CHAA FC(F)Oc1cc(Cl)ccc1NCC[C@H]1CCCO1 189679729 STMUVIUSNKMWSD-SNVBAGLBSA-N 291.725 3.922 0 50 CHAA Cc1occc1CNc1ccc(N=S(C)(C)=O)cc1 585118448 PDTOXMJDAVMPAM-UHFFFAOYSA-N 278.377 3.559 0 50 CHAA CCCn1nc(C)c(NC(=O)c2sccc2C)c1C 1506396786 ODEJYLLFASRZPS-UHFFFAOYSA-N 277.393 3.532 0 50 CHAA CCCC[C@@H]1CN(Cc2cncs2)C[C@H](C(C)C)O1 1857717735 VUIKPDCIFLEXKI-UKRRQHHQSA-N 282.453 3.559 0 50 CHAA C[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12 5529653 RXLYGEIDLJOVMZ-GWCFXTLKSA-N 270.357 3.638 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1c(F)cccc1Cl 16605518 DVTAHVIMNDNQQK-UHFFFAOYSA-N 285.105 3.780 0 50 CHAA Cc1nc2cc(NC(=O)CSc3ccccc3)ccc2[nH]1 18039328 XZUQNTONMBPQSJ-UHFFFAOYSA-N 297.383 3.602 0 50 CHAA c1ccc(-c2cccc(OC[C@H]3C[C@]34CCOC4)c2)nc1 902584876 RLGLUXIOZMEOFV-QAPCUYQASA-N 281.355 3.554 0 50 CHAA Cc1nc2cc(-c3ccc(CCO)cc3)ccc2s1 1243845500 CNVQPVIKZQAYCY-UHFFFAOYSA-N 269.369 3.807 0 50 CHAA Cc1conc1CN[C@@H]1CCCc2c1[nH]c1ccccc21 1775988004 PGBRSXWHIQKPOQ-OAHLLOKOSA-N 281.359 3.632 0 50 CHAA Fc1ccc(NC(=S)Nc2cccnc2)c(Cl)c1 13520061 JLMNJLNAWWYITD-UHFFFAOYSA-N 281.743 3.683 0 50 CHAA O=C(Nc1cccc2ccc(O)cc12)c1ccccc1 406651 JMSFXRZVVNHDDC-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA COC(=O)c1cc2oc(-c3ccc(C)cc3)cc2[nH]1 409420 QPQWCUUXHVFTNM-UHFFFAOYSA-N 255.273 3.523 0 50 CHAA COc1cc(C)c(Br)c(C)c1Br 330168 KTCIMCOZFMPVQR-UHFFFAOYSA-N 293.986 3.837 0 50 CHAA CCCCCC[C@@H](C)OC(=O)c1ccccc1C(=O)O 2154763 DUJBEEUYBSLMGM-GFCCVEGCSA-N 278.348 3.901 0 50 CHAA CCOC(=O)N1CCN(CCCCCCC=C(C)C)CC1 2494852 PVAOBBKCNGYWLP-UHFFFAOYSA-N 296.455 3.677 0 50 CHAA c1ccc(Oc2cccc(OCCCn3cncn3)c2)cc1 2845321 FHAGGGNBDKEMMD-UHFFFAOYSA-N 295.342 3.540 0 50 CHAA Cc1ccc(C)c(NC(=O)C(=O)c2c[nH]c3ccccc23)c1 4163241 ZRBCGBSMBKDZCO-UHFFFAOYSA-N 292.338 3.606 0 50 CHAA Cc1ccc(N[C@H](C(=O)O)c2ccccc2)cc1C 4244769 GNWPCRABGHIXGH-HNNXBMFYSA-N 255.317 3.541 0 50 CHAA Clc1cccc(CNCc2ccccn2)c1Cl 4935183 QOLJAOVQVMCVDQ-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA Cc1occc1C(=O)NCc1csc(-c2ccccc2)n1 6731034 IRLLXVOBUQKUPI-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA Cc1ccccc1CN1CCN(c2ccccc2C)CC1 55543000 RIFLQOHTXCCIMN-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA O=C(Nc1cccnc1/C=C/c1ccccc1)C1CC1 65376608 RDRMYOMYAGERQC-DHZHZOJOSA-N 264.328 3.601 0 50 CHAA CCC(=O)NCc1ccccc1-c1cnc2ccccc2c1 65374603 UTWAEKWKGONUEM-UHFFFAOYSA-N 290.366 3.928 0 50 CHAA Cc1nc(CC(C)C)oc1C(=O)N[C@@H]1CCc2ccccc21 252490055 KIDPOVGUFPTGSL-OAHLLOKOSA-N 298.386 3.599 0 50 CHAA COc1ccc(CNC2CCCC2)cc1-c1cccnc1 32561739 XABKWYWKNOHBQK-UHFFFAOYSA-N 282.387 3.789 0 50 CHAA Cc1cccc([C@H](C)NC(=O)c2cc(C3CC3)on2)c1C 172268207 YYAGADSLTYNWFC-LBPRGKRZSA-N 284.359 3.660 0 50 CHAA Cc1ccccc1NC(=O)N1CCC[C@@H]1c1c(C)noc1C 33270537 WUMXRZACBVQCCL-OAHLLOKOSA-N 299.374 3.969 0 50 CHAA Fc1ccccc1Nc1nc2c(Cl)ncnc2s1 71257061 DUPZWNFYCBSGMS-UHFFFAOYSA-N 280.715 3.622 0 50 CHAA COC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCC[C@H]1O 43762372 GKSJLDZFAFLHLL-PBHICJAKSA-N 278.392 3.527 0 50 CHAA Nc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1 74938310 FZVKMFDXUPLACE-UHFFFAOYSA-N 280.371 3.562 0 50 CHAA in-vitro C[C@H]1CCC[C@H](NC(=O)c2ccc(-c3cn[nH]c3)cc2)CC1 1633173267 YUNRLVPUJWSWNA-GUYCJALGSA-N 297.402 3.775 0 50 CHAA C[C@H]1CC2=C(C[C@@H]1CN1CCN(C)CC1)C(C)(C)CCC2 19703374 DNZOJJXQVWDKTC-DOTOQJQBSA-N 290.495 3.787 0 50 CHAA biogenic Cc1c(C(=O)N(C)Cc2cccc(O)c2)oc2ccccc12 617076340 MNRAMAORRIMDOJ-UHFFFAOYSA-N 295.338 3.719 0 50 CHAA c1ccc2oc(-c3noc(C45CCCN4CCC5)n3)cc2c1 253431457 RZEHOUIZIFZCDF-UHFFFAOYSA-N 295.342 3.568 0 50 CHAA Cc1cn(C[C@@H](C)C(C)C)c(=O)n1-c1ccc(Cl)cc1 1875356112 FYDRTJSRLRZVNT-GFCCVEGCSA-N 292.810 3.893 0 50 CHAA C/C(=C\c1ccccc1)CN(C)C(=O)[C@@H]1CCC2(C1)N=N2 2325784913 TWYPCQOCKOPDCI-NRMKIYEFSA-N 283.375 3.511 0 50 CHAA c1cc(-c2ccc(C3OCCCO3)cc2)c2cn[nH]c2c1 2325861642 WFFUTTAOIHFDDS-UHFFFAOYSA-N 280.327 3.665 0 50 CHAA Cn1ncc2ncc(-c3ccsc3C(F)(F)F)cc21 2325862625 AEZDKVDWWNIAHS-UHFFFAOYSA-N 283.278 3.716 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2cccc(N)c2)cc1 344957 KHYCYSDEMRRTKK-UHFFFAOYSA-N 268.360 3.819 0 50 CHAA Cc1ccc(SCC(=O)N[C@@H](C)c2ccccc2)cc1 379594 LLLMPTXKIGLDPC-AWEZNQCLSA-N 285.412 3.965 0 50 CHAA O=C(NC1CCCCC1)c1ccc(CNc2ccccc2)o1 812239 LMPYIFVYUWGIHC-UHFFFAOYSA-N 298.386 3.954 0 50 CHAA Clc1cccc(CNCc2cccnc2)c1Cl 4413479 BRNFTDCVWXBEQC-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA COc1cccc(C(=O)Nc2ccc(F)cc2F)c1Cl 4542866 PQXIFQBHDKHOJK-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA COc1ccc(NC(=O)CCc2ccccc2F)c(C)c1 6701175 BZGRGCQGGCWRPI-UHFFFAOYSA-N 287.334 3.714 0 50 CHAA O=C(O)Cc1ccc(NCc2ccc3c(c2)CCCC3)cc1 417590206 VZAXNZCMHIVIOM-UHFFFAOYSA-N 295.382 3.805 0 50 CHAA COc1ccc(OCCCCCCn2ccnc2)cc1 23115344 KECZJRPGRIATBX-UHFFFAOYSA-N 274.364 3.531 0 50 CHAA Cc1ccc(-c2cc(O)cc(C(=O)O)c2)c2cccnc12 67908884 LUNMHBRITRYTNA-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA Cc1cccc(-c2ccc([C@@H]3NCCc4[nH]cnc43)cc2)c1 67818773 ZUSAMLXLDYNPHB-SFHVURJKSA-N 289.382 3.620 0 50 CHAA Cc1ccc(-c2csc(NC(=O)COC(C)C)n2)s1 63685224 FFWWDGVTLQVNMA-UHFFFAOYSA-N 296.417 3.544 0 50 CHAA COc1ccc(/C=C/c2ccnc(N3CCCCC3)n2)cc1 67320883 YAGSZIRGVCTGBI-VMPITWQZSA-N 295.386 3.646 0 50 CHAA Cc1cnccc1C(=O)N1CCC(C)(CC(C)C)CC1 356459298 OFFHCOCRWXSPJM-UHFFFAOYSA-N 274.408 3.678 0 50 CHAA CCc1ccc([C@H]2C[C@@H](C)CCN2Cc2cc[nH]c(=N)c2)o1 331935916 QKQOPZDEOYTYFD-XJKSGUPXSA-N 299.418 3.623 0 50 CHAA O=C(c1cc2ccncc2s1)N1CC2(CCC2)[C@H]1C1CC1 451872236 XEHFEWFGEPUILN-OAHLLOKOSA-N 298.411 3.701 0 50 CHAA Cc1noc(C)c1[C@@H](C)CNC(=O)c1ccsc1Cl 612841976 CLYHJESFLGOJAE-ZETCQYMHSA-N 298.795 3.540 0 50 CHAA CC(C)COc1ncc(Br)cc1Cl 143701626 MWBJHRBHKGTXAP-UHFFFAOYSA-N 264.550 3.532 0 50 CHAA Cc1nccnc1[C@@H](C)NCc1ccc(C2CC2)cc1F 293716718 PGYUUKZBOSTEQF-GFCCVEGCSA-N 285.366 3.652 0 50 CHAA Cc1ccc(C)c(CC(=O)Nc2cnc3c(c2)CCCC3)c1 622502538 UADGIRBDVQODCM-UHFFFAOYSA-N 294.398 3.758 0 50 CHAA CC(=O)c1cc(Br)cc(Br)c1F 263623284 GFHNZPZNTOYPNX-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CN(C)C(=O)c1cccc(-c2cc(Cl)c(O)cc2F)c1 1245670629 ZVONTIQJNZMYIM-UHFFFAOYSA-N 293.725 3.554 0 50 CHAA C[C@@H]1C[C@@H](N[C@H](c2cccc(Cl)c2)C(F)F)CCO1 1616039250 YTTQWRQXSWSOMM-JIMOISOXSA-N 289.753 3.803 0 50 CHAA Oc1cccc2ccc(/C=C/c3ccc4c(c3)OCO4)nc12 4302803 JBRXQRJDXQJFIS-QPJJXVBHSA-N 291.306 3.840 0 50 CHAA CCCNC(=O)/C=C/c1c(Cl)cccc1Cl 2767045 IFAAIOXPQIOZHQ-VOTSOKGWSA-N 258.148 3.533 0 50 CHAA CC(=O)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 5317923 KMNCCCLXSHQXTM-UHFFFAOYSA-N 290.322 3.719 0 50 CHAA CC(C)=CCCc1nc(-c2ccccc2)nn1[C@H]1CCOC1 2100539650 ROJDMKCVDHVLCJ-INIZCTEOSA-N 297.402 3.805 0 50 CHAA c1ccc2c(c1)CCCC[C@@H]2CNC[C@H]1C[C@]12CCOC2 2325788790 FIPZQLQXUYADHS-LMMKCTJWSA-N 285.431 3.513 0 50 CHAA CCC(=O)Nc1cccc2c(NC(=O)CC)cccc12 143270 KASQAWDJNAPRLD-UHFFFAOYSA-N 270.332 3.537 0 50 CHAA CCSc1nc2ccccc2c(=O)n1Cc1ccccc1 292433 CDUUJQHNYSJTID-UHFFFAOYSA-N 296.395 3.557 0 50 CHAA Cc1ccc(-c2noc(COc3ccccc3C)n2)cc1 443102 YNKNINZSRGAGEB-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA O=C(CCCc1ccccc1)Nc1cccc(F)c1 457920 QJYBOPNJWDEQQN-UHFFFAOYSA-N 257.308 3.787 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Cc1ccc(C)cc1 465103 SDZGCXPNFZFZFJ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA O=C(NCCCCc1ccccc1)Nc1ccccc1 1864074 YQKZUJHPZGIMLH-UHFFFAOYSA-N 268.360 3.831 0 50 CHAA O=C(Cc1ccccc1Cl)Nc1ccc(Cl)cn1 2730198 IFEIDWTXVHYJDR-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA C[C@@H]1c2ccccc2CCN1c1ssc(=O)c1Cl 3785312 BEJJGVDFQORITE-MRVPVSSYSA-N 297.832 3.947 0 50 CHAA Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 3866590 AYPFEYDGZDPAPE-UHFFFAOYSA-N 251.688 3.640 0 50 CHAA in-vitro CCOC(=O)[C@@H]1CCCN(Cc2ccc3ccccc3c2)C1 4977474 ZFCMHXQDHOCIMW-GOSISDBHSA-N 297.398 3.615 0 50 CHAA CC(=C\C(=O)O)/C(=C\C[C@@H](C)CCCC(C)C)C(=O)O 4996999 AFAUEBFIKITXQG-CJKXAKFJSA-N 282.380 3.881 0 50 CHAA Cc1cnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 7800840 QJWSCZOSXDEPRZ-UHFFFAOYSA-N 290.432 3.997 0 50 CHAA COc1ccc(Cl)cc1NC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101761107 CZNYJRCEGGWUIH-WBRVRECLSA-N 291.778 3.579 0 50 CHAA O=C(Nc1ccc(NC(=O)C2CCCC2)cc1)c1ccco1 8907614 OALPCETVKHRSNX-UHFFFAOYSA-N 298.342 3.661 0 50 CHAA Cc1ccc(-n2nccc2-c2ccc(F)cc2O)cc1 116711251 FMJNNCUZOXVUPG-UHFFFAOYSA-N 268.291 3.692 0 50 CHAA COc1ccc(NC(=O)c2ccc(F)cc2)c2cccnc12 21800785 WYWRNSWNAXSKRK-UHFFFAOYSA-N 296.301 3.635 0 50 CHAA Cc1ccc2nc(CN[C@@H](C)Cc3cccs3)[nH]c2c1C 67920150 VJDBMFQARLWHFS-LBPRGKRZSA-N 299.443 3.962 0 50 CHAA Br/C=C\c1ccc(Br)cc1 66375048 AASXNYRCBGBZJK-WAYWQWQTSA-N 261.944 3.815 0 50 CHAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cccs2)on1 33270046 HAYHMRJKSYQKKO-GFCCVEGCSA-N 290.388 3.837 0 50 CHAA Cc1ccc(OC2CCN(c3ccncc3C)CC2)cc1 357538491 ROPKZNRDLSTIKS-UHFFFAOYSA-N 282.387 3.746 0 50 CHAA Nc1c(C(=O)c2ccccc2)sc2ccccc12 34459016 PNQXXUJEXCCYND-UHFFFAOYSA-N 253.326 3.715 0 50 CHAA CC[C@H](NC(=O)c1c(C)coc1C)c1nc(C)cs1 283283220 BQUUREHCKPFBEK-NSHDSACASA-N 278.377 3.542 0 50 CHAA CCCCOC(=O)[C@@H](c1ccccc1)N1CCCCC1 44124393 LNMDSBNLWJRHEY-MRXNPFEDSA-N 275.392 3.557 0 50 CHAA C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NC[C@H]1CCC[C@@H](C)C1 241586469 OWEXEDULHIJEPO-UHDSXZAQSA-N 295.467 3.913 0 50 CHAA Cc1cccc(C(=O)Nc2c[nH]nc2-c2ccccc2)c1 178508388 BUUUHBJBUWCWPY-UHFFFAOYSA-N 277.327 3.637 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H]1c1ccccc1 239128690 KQIKUEMEPOYEBC-MNEFBYGVSA-N 293.410 3.928 0 50 CHAA C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CNC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C 261361507 BYNFXCWZFITGRK-IFPOKBMLSA-N 261.453 3.940 0 50 CHAA Cc1cc2cc(NC(=O)[C@@H]3CCCCCN3C)ccc2o1 825151497 GZLWTECISUJBIM-HNNXBMFYSA-N 286.375 3.554 0 50 CHAA Cc1ncoc1CN1CC=C(c2c[nH]c3ccccc23)CC1 585136844 VNZSVWSMOJPZAJ-UHFFFAOYSA-N 293.370 3.754 0 50 CHAA Cc1ccc(CN(C)CC[C@@H]2CCCCO2)c2cccnc12 952869330 PIPIYNRZJQRWAZ-KRWDZBQOSA-N 298.430 3.934 0 50 CHAA C/C(=C\C(=O)NCC1(c2ccncc2)CCCCC1)C1CC1 222286388 LUUVLCNWDQPPNK-FYWRMAATSA-N 298.430 3.756 0 50 CHAA CC(C)c1ccc2c(c1)[C@H](NC(=O)N1CCCC1)CC2 187126630 NWFXNNQDDPCNMT-MRXNPFEDSA-N 272.392 3.603 0 50 CHAA CN(Cc1ccco1)Cc1cc(C2CCCCC2)no1 1506396887 ONPWPHDOWLYURR-UHFFFAOYSA-N 274.364 3.947 0 50 CHAA CCOc1ccc([C@H](CC)Nc2ccnc(C)n2)cc1 1506419782 JQJJORORFWEYGA-HNNXBMFYSA-N 271.364 3.747 0 50 CHAA CCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1 70803 FQEMOVHNAPADBV-MDWZMJQESA-N 282.339 3.876 0 50 CHAA CCC(=O)c1ccccc1OCCCN1CCCCC1 4868742 BJCOVAOYOLFQEM-UHFFFAOYSA-N 275.392 3.534 0 50 CHAA CC(C)c1ccc(N[C@H]2CCCN(Cc3cc[nH]n3)C2)cc1 11817157 OSBXDGRXCIEXQA-KRWDZBQOSA-N 298.434 3.610 0 50 CHAA Cc1ccccc1CC[C@H]1CCCN(Cc2ncc[nH]2)C1 12316722 QCKDVNJBNBPFOS-MRXNPFEDSA-N 283.419 3.563 0 50 CHAA c1ccc(-c2cccc(OC[C@@H]3C[N@]3CC3CC3)c2)cc1 1875381091 KFTFXAZTORSYRF-ICSRJNTNSA-N 279.383 3.827 0 50 CHAA Cc1nc(N[C@H](C)c2ccncc2)c2cc(C)sc2n1 1875310122 FHLXZHJUQNWQJG-SNVBAGLBSA-N 284.388 3.876 0 50 CHAA CCn1cc(Cl)cc1C(=O)Nc1n[nH]c(C(C)C)c1C 899208161 VTSWQWIBAODZAR-UHFFFAOYSA-N 294.786 3.569 0 50 CHAA CC[C@H](c1nc2ccccc2n1C)[C@@H](O)c1ccccc1 52726 YKGFYWNAKNSVHW-YOEHRIQHSA-N 280.371 3.801 0 50 CHAA c1cncc(-c2nc3sc(-c4cccnc4)nc3s2)c1 186857 TWKMGKATSXDDNN-UHFFFAOYSA-N 296.380 3.877 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc32)c(Cl)c1 1168920 MIUISDIONNZDES-UHFFFAOYSA-N 271.747 3.851 0 50 CHAA CC[C@H](C)NCCOCCOc1ccc(C(C)(C)C)cc1 2822135 XNRADCHVBXGIRR-HNNXBMFYSA-N 293.451 3.768 0 50 CHAA O=C(CCSc1ccccc1)N1CCc2ccccc21 2876116 JZZPBCBJMYEICT-UHFFFAOYSA-N 283.396 3.758 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)s1 3534026 WARTYTGYPISBJO-UHFFFAOYSA-N 283.299 3.910 0 50 CHAA O=S1(=O)c2ccccc2Nc2cc(C(F)(F)F)ccc21 4006066 WGRDNRTXTGIOBY-UHFFFAOYSA-N 299.273 3.595 0 50 CHAA O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)c1ccccc1 6344323 OMMYNTCMVSHGPD-AWEZNQCLSA-N 293.288 3.590 0 50 CHAA CC(C)Oc1cccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)c1 6728968 YXJHFAHDNYSVQA-KBPBESRZSA-N 275.392 3.877 0 50 CHAA CCc1ccccc1NC(=O)NCCc1ccccc1 6731160 ZDBILJHIGJGEEO-UHFFFAOYSA-N 268.360 3.613 0 50 CHAA Cc1ccc2nc(NC[C@H]3CCCOC3)cc(C)c2c1 55310748 NCHBUCVKACGPEG-CQSZACIVSA-N 270.376 3.690 0 50 CHAA O=C1CCC[C@@H]2[C@H]1CCC[C@@]2(O)CCc1ccccc1 100818857 NFYFKILLGXOWOJ-JFIYKMOQSA-N 272.388 3.520 0 50 CHAA CCSCc1ccc(C(=O)O[C@]2(C)CCSC2)cc1 225607014 AZNFNGIOGDJBFO-OAHLLOKOSA-N 296.457 3.992 0 50 CHAA COCCN(C/C=C/c1ccco1)Cc1ccc(C)cc1 55211612 BMQCDSPQRHLLEI-HWKANZROSA-N 285.387 3.750 0 50 CHAA CC(C)C(=O)Nc1ccc(N2CCCC[C@H]2C)cc1 9064433 JUCOFSVZQICEQK-CYBMUJFWSA-N 260.381 3.660 0 50 CHAA Oc1ccc(Nc2ncnc3c2oc2ccccc23)cc1 9328868 HWZPKCFYZUQJKX-UHFFFAOYSA-N 277.283 3.825 0 50 CHAA CCCc1nnc(S)n1-c1ccccc1C(F)(F)F 6391571 FKWBYXXTOMCCCG-UHFFFAOYSA-N 287.310 3.527 0 50 CHAA CCOc1ccc2nc(-c3cccc(N)c3)ccc2c1 5327638 XZMKYTOBGZQJDD-UHFFFAOYSA-N 264.328 3.883 0 50 CHAA C[C@H]1C[C@@H](C)O[C@H]1c1nc(-c2cccc3ncccc23)no1 329667151 LGDMZBOERYQSBW-FIXISWKDSA-N 295.342 3.771 0 50 CHAA Oc1ccccc1-c1csc(-c2cccnc2)n1 84846927 UZIQCKWDELLOOL-UHFFFAOYSA-N 254.314 3.578 0 50 CHAA Cc1sc(-c2ccccn2)nc1-c1ccccc1O 84847015 WTOGFSFJHGXFRI-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1C(=O)C2 257346158 SPJUEQDDFYWVQF-UUZKEEIJSA-N 290.447 3.959 0 50 CHAA CNc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1 263639631 AYPPDWFFUTYZTA-UHFFFAOYSA-N 293.701 3.919 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)C1(C)C 170634936 CDTJVLHIKRCGAJ-ARILJUKYSA-N 292.419 3.582 0 50 CHAA CCc1cc(N2C[C@H](c3ccc(C)cc3)C[C@@H]2C)ncn1 683758246 FFWNHJOGNQFUAT-GOEBONIOSA-N 281.403 3.730 0 50 CHAA CC(C)(C)C(=O)NC(c1ccccc1)c1ccccc1 401936 DBVXSBBPNMBKNP-UHFFFAOYSA-N 267.372 3.938 0 50 CHAA Clc1ccc(-c2cn3cccnc3n2)c(Cl)c1 12404630 LCGQJBUEYULFLW-UHFFFAOYSA-N 264.115 3.703 0 50 CHAA in-vitro C[C@H]1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2 4741286 LZAMNZVSXOYSIG-ORVZXPRGSA-N 276.424 3.539 0 50 CHAA COc1cccc(C=O)c1OCc1ccc(Cl)cc1 463625 IORIHJOYBMWTAZ-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro CCOC(=O)Nc1cccc(NC(=O)c2cccs2)c1 4841449 VXKNDIWOIJMZTJ-UHFFFAOYSA-N 290.344 3.569 0 50 CHAA CCN(C(=O)[C@H](C)Oc1ccccc1)C1CCCCC1 30922 FUXWFTSPDRKGND-AWEZNQCLSA-N 275.392 3.635 0 50 CHAA Cc1ccc2occ(C(=O)c3ccccc3C)c(=O)c2c1 187397 SUXKWVMCVPVZMB-UHFFFAOYSA-N 278.307 3.641 0 50 CHAA c1ccc(CSc2ncn(-c3ccccc3)n2)cc1 255654 QBOOFBZUFALUFX-UHFFFAOYSA-N 267.357 3.560 0 50 CHAA CC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 272541 NXSPVAMXDGIDFR-UHFFFAOYSA-N 272.175 3.866 0 50 CHAA CC(C)COc1ccc([C@@H](O)c2ccccc2)cc1 284546 OKODQRDLCOIERQ-KRWDZBQOSA-N 256.345 3.803 0 50 CHAA CN1c2ccccc2N(C)C1c1ccc(Br)o1 333190 LZQYUSRDQWHKRO-UHFFFAOYSA-N 293.164 3.627 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)ccc2O)cc1Cl 367848 ADBXWIXFNWVUPL-UHFFFAOYSA-N 291.734 3.615 0 50 CHAA CC[C@@H](C(=O)Nc1ccccc1OC)c1ccccc1 439027 YHWPXOPBOXXUOV-CQSZACIVSA-N 269.344 3.828 0 50 CHAA Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)no1 621457 IKVBVRXRCHJSEN-UHFFFAOYSA-N 285.225 3.646 0 50 CHAA Fc1ccc(CSc2ncc(-c3ccccc3)nn2)cc1 1117066 CGIRSTCMBLMORX-UHFFFAOYSA-N 297.358 3.970 0 50 CHAA COc1cc(C)ccc1OCCCOc1ccc(F)cc1 2984811 DGPIIIBXXHNWPM-UHFFFAOYSA-N 290.334 3.991 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)Nc1ccccn1 6714247 IIDVRVOZROKHFU-UHFFFAOYSA-N 265.675 3.518 0 50 CHAA C1=CC2(CCN(Cc3ccoc3)CC2)c2ccccc21 23279635 JLQSSAUWRPHKGP-UHFFFAOYSA-N 265.356 3.840 0 50 CHAA C[C@@H](C1CC1)n1ncc2[nH]c(-c3cc(F)cc(F)c3)nc21 20862207 AEDRZERQTSWRPR-QMMMGPOBSA-N 288.301 3.676 0 50 CHAA CCn1ccc(NC(=S)Nc2ccc(C(C)C)cc2)n1 6948323 QVPSZIVTXBMZBB-UHFFFAOYSA-N 288.420 3.835 0 50 CHAA CO[C@@H]1CCC[C@H]1OC(=O)[C@@H](C)CC1CCCCC1 230212540 NGHASNSBVBDLFC-NWANDNLSSA-N 268.397 3.704 0 50 CHAA CC(C)C(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 65410396 ALLNVNVDRANGEP-AWEZNQCLSA-N 295.373 3.792 0 50 CHAA COc1ccccc1-c1noc([C@@H](C)N[C@@H]2C=CCCC2)n1 253431101 TZYTXXYUILMGCZ-CHWSQXEVSA-N 299.374 3.505 0 50 CHAA C[C@H](c1ccccc1)c1nccn1CCC1(O)CCCC1 72474624 MVINWGRTTXIMLE-OAHLLOKOSA-N 284.403 3.730 0 50 CHAA CCOCCCn1c(-c2ccccc2)cc(C(=O)O)c1C 32919460 UCJAEKOJQDQXRJ-UHFFFAOYSA-N 287.359 3.588 0 50 CHAA CCn1ccnc1CN(Cc1ccsc1)CC(C)C 252479774 BMSMVNBIHQBJJW-UHFFFAOYSA-N 277.437 3.623 0 50 CHAA COc1ccc(C)cc1[C@@H]1C[C@@H](C(=O)O)C(C)(C)[C@H]1C 252515580 LWFAZDJFNGDVSA-SCRDCRAPSA-N 276.376 3.854 0 50 CHAA CSC(C)(C)C[C@H](C)NCc1ccc2nsnc2c1 824870998 JYPQHODCOPQPDU-JTQLQIEISA-N 295.477 3.701 0 50 CHAA Cc1cc(-c2ccccc2Cl)n([C@@H]2CCCOC2)n1 634621936 TWUZWZQRXSILBW-GFCCVEGCSA-N 276.767 3.863 0 50 CHAA Cc1nc([C@@H]2CCCN2c2nc3ccccc3[nH]2)cs1 275012882 JWRKCELGYBWLLP-AWEZNQCLSA-N 284.388 3.669 0 50 CHAA Fc1ccc(OC(F)(F)C(F)(F)Br)cc1 1083805662 JTRAZHSZJKXMOR-UHFFFAOYSA-N 291.013 3.785 0 50 CHAA COc1cc([C@@H]2CCCCCN2)cc(Cl)c1OC 4237913 LSKIDPJVZPRYAP-LBPRGKRZSA-N 269.772 3.562 0 50 CHAA in-vitro CSc1ccccc1NC(=O)COc1ccc(C)cc1 14737958 UJHVYEIVGNDFRR-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA NOC(c1ccccc1)(c1ccccc1)c1ccccc1 4521907 NZFHJBSDSXDUAO-UHFFFAOYSA-N 275.351 3.869 0 50 CHAA in-vitro CC[C@@H]1C[C@H]1c1nc(CC2(C(C)(F)F)CC2)no1 1875306228 YARCGDCREPUEQB-RKDXNWHRSA-N 256.296 3.561 0 50 CHAA CCCCC1CCC(C(=O)NC[C@@H]2CC23CC3)CC1 1875332633 BVSGGGONMILUOL-NRXISQOPSA-N 263.425 3.899 0 50 CHAA Cc1cccc(OCC(=O)Nc2cccc(Cl)c2C)c1 299338 BTKZQZGEDFFXQP-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA COc1ccccc1[S@](=O)c1c(C)cc(C)cc1C 348822 DBNVRABVHLSFSH-LJQANCHMSA-N 274.385 3.787 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2cccc(C)c2)cc1OC 451297 QJMMRDNYYIYGIE-CYBMUJFWSA-N 299.370 3.503 0 50 CHAA CN1Cc2ccccc2C(c2ccc(Cl)cc2)=N1 2172335 UJZBEVAMULPBFA-UHFFFAOYSA-N 256.736 3.538 0 50 CHAA c1ccc2c(c1)oc1c(NC3CCCC3)ncnc12 4476228 KHPDABWBGPCMQK-UHFFFAOYSA-N 253.305 3.731 0 50 CHAA Fc1ccccc1-c1ccc(CNCc2ccco2)o1 6669361 BLNSWNVKKDHIED-UHFFFAOYSA-N 271.291 3.969 0 50 CHAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cccc2ccccc12 100429425 XZINMLPIDKXZJO-GJZGRUSLSA-N 279.339 3.519 0 50 CHAA CCOCCOc1ccc(NC(=O)C2CCCCC2)cc1 9878466 FWBLYVQXAZJIKW-UHFFFAOYSA-N 291.391 3.621 0 50 CHAA C[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](C)O1 23114825 ZBUQDYOUDXYFBP-HOTGVXAUSA-N 281.399 3.963 0 50 CHAA O=C(N[C@@H]1CC=CCC1)c1ccccc1C(F)(F)F 172481683 APFCOMIQTFCAAJ-SNVBAGLBSA-N 269.266 3.544 0 50 CHAA Cc1ccc(SCCCN(C)C(=O)[C@@H]2CC23CC3)cc1 97413415 TURZLWOVKWYRTB-HNNXBMFYSA-N 289.444 3.736 0 50 CHAA COC(=O)c1cccc(-c2ccc(OC)cc2Cl)c1 97756957 LJEVBTDOGANNOB-UHFFFAOYSA-N 276.719 3.802 0 50 CHAA C[C@H](CC(=O)N(C)[C@H](C)c1ccncc1)c1ccccc1 299275522 KTMHWIFTYWVCBZ-HUUCEWRRSA-N 282.387 3.795 0 50 CHAA Clc1c(Br)ccnc1OC1CCCC1 261493795 JKYAMCRDJYGMBH-UHFFFAOYSA-N 276.561 3.819 0 50 CHAA O=C(CCCC1CCCC1)Nc1cnc(C2CC2)nc1 170643279 JITVSKQSZGUQQH-UHFFFAOYSA-N 273.380 3.653 0 50 CHAA C[C@H]1COCC[C@@H]1c1nc(-c2ccccc2Cl)no1 194895429 VNUBKHVKUDADAI-UWVGGRQHSA-N 278.739 3.530 0 50 CHAA Cc1scnc1-c1ccc(O)c(OC(F)(F)F)c1 1772818325 QBGPXAOZIITOHO-UHFFFAOYSA-N 275.251 3.723 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2ccccc2O)CC1 11114468 ALRGNSRGOUNZAX-UHFFFAOYSA-N 277.364 3.507 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2cc(C)ccc2C)c1 16577236 DJBWZDWUBKMKRA-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(-c2ccc(Cl)cn2)cn1 904758145 NIRVRHFJRAHURC-UHFFFAOYSA-N 289.766 3.782 0 50 CHAA O=C1CCCN1c1ccc([C@]23CCCC[C@@H]2C3)cc1 1875304549 NKQFQBRKNRWZFZ-RHSMWYFYSA-N 255.361 3.645 0 50 CHAA COc1ccc(NC2C[C@@H]3CC[C@H](C2)O3)cc1OC(C)C 1775993221 CWMOADKGSJFZLH-GOOCMWNKSA-N 291.391 3.604 0 50 CHAA COc1ccc([C@H](C)N(C)CCOCc2ccccc2)cc1 682078139 VEXKXMVPVCLFHD-INIZCTEOSA-N 299.414 3.905 0 50 CHAA COc1ccc(-c2cc(C(=O)c3ccccc3)on2)cc1 6667879 ZPLPOZFLKPGDFQ-UHFFFAOYSA-N 279.295 3.581 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)csc1NC(C)=O 41914 BTVGAQBRKLATQO-UHFFFAOYSA-N 289.356 3.550 0 50 CHAA COc1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1 46579 CNQQAOYJWRFRNR-UHFFFAOYSA-N 273.357 3.958 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)c1cccc(Cl)c1 304505 URUXJIQKMRJZOT-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA Cc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 447935 KNKFPXZUWSBJPR-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA COc1ccccc1C(=O)Sc1ccc(C)cc1 459028 QGIXXLJZOSKJOH-UHFFFAOYSA-N 258.342 3.936 0 50 CHAA CC(C)Nc1ncc(-c2ocnc2Cc2ccccc2)cn1 2356143656 REGOGPUUJKKOQW-UHFFFAOYSA-N 294.358 3.543 0 50 CHAA O=C(CNCc1ccccc1)C12CC3CC(CC(C3)C1)C2 3897123 QVYNJEKIYOVTPN-UHFFFAOYSA-N 283.415 3.562 0 50 CHAA O=C(Nc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 4725425 FOOWWAYPUANUPS-UHFFFAOYSA-N 288.366 3.916 0 50 CHAA CCn1c(Sc2ccc(C=O)o2)nnc1-c1ccccc1 4840203 YLGJJYPDIBXCHN-UHFFFAOYSA-N 299.355 3.522 0 50 CHAA CCN(Cc1ccccc1)Cc1c(F)cccc1F 4996365 GHGXISCVVAWUCM-UHFFFAOYSA-N 261.315 3.987 0 50 CHAA Cc1ccccc1CC(=O)N1CCCc2ccccc21 6726396 VDDOJEBABSSIKI-UHFFFAOYSA-N 265.356 3.517 0 50 CHAA Cc1cc(C)nc(SCc2nc3ccccc3nc2C)n1 6743033 VRIVZWQURNEKTN-UHFFFAOYSA-N 296.399 3.637 0 50 CHAA FC(F)(F)c1ccccc1CN1CCO[C@@H]2CCCC[C@H]21 215557501 YPILMXYEDQMIRS-HUUCEWRRSA-N 299.336 3.849 0 50 CHAA CC(C)(C)[S@](=O)N1CCC[C@H]1c1cc(F)ccc1F 217575106 KNGQIERPRIBUMA-DJJJIMSYSA-N 287.375 3.564 0 50 CHAA Cc1ccccc1[C@@H](C)Cc1nc(-c2cncs2)no1 445579446 KODHCODSHFQIDN-NSHDSACASA-N 285.372 3.848 0 50 CHAA Cc1nc(CN2CCC3(C=Cc4ccccc43)CC2)co1 215244934 YZROIJSSGFLDDB-UHFFFAOYSA-N 280.371 3.544 0 50 CHAA O=Cc1c(Cl)ccc(Br)c1Cl 238582042 RUPMIAWNFMQYGR-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA Cc1ccc(-c2cn(CCSC(C)C)nn2)c(F)c1 91985858 ZCHODEYHEKSDIE-UHFFFAOYSA-N 279.384 3.534 0 50 CHAA COCC[C@H]1CCCCN1Cc1ccc2cc(O)ccc2c1 97743577 SBCQZMMNNVCXKW-GOSISDBHSA-N 299.414 3.936 0 50 CHAA CSc1ccc(OC(F)F)c(Br)c1 263623024 CXOLIKUOGXQYCU-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA Cc1noc(C)c1[C@H](C)CNC[C@H](C)c1ccccc1 194519906 PAFSCRLDADODMS-QWHCGFSZSA-N 272.392 3.788 0 50 CHAA CC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 438152 FDVFDILGKPNZHV-KPKJPENVSA-N 265.312 3.541 0 50 CHAA O=C(NCCc1ccc(F)cc1)c1ccc(F)cc1Cl 6731100 HWHKIDUHUPZISZ-UHFFFAOYSA-N 295.716 3.591 0 50 CHAA Cc1ccc(OCCSc2ncccn2)c(Cl)c1 5013265 WUCMGQZFJRUBNY-UHFFFAOYSA-N 280.780 3.610 0 50 CHAA O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)cs1 5682248 RHYDNPBESMLDTF-UHFFFAOYSA-N 294.379 3.991 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1F 5735852 ZMBOHDXJNWYDSR-MRXNPFEDSA-N 284.334 3.802 0 50 CHAA Cc1nc2ccccc2nc1Nc1ccc(F)c(F)c1 16677539 SNKDEZPPYKQZQH-UHFFFAOYSA-N 271.270 3.960 0 50 CHAA Fc1ccc(-c2cncc(Br)c2)cc1 20358031 DWWNZCMYXUKIBW-UHFFFAOYSA-N 252.086 3.650 0 50 CHAA in-vitro CCC[C@H](NC(=O)/C=C/c1nc(C)co1)c1ccccc1 1875260500 SWIQKBCCBMFGTP-NKSUMMKUSA-N 284.359 3.654 0 50 CHAA CC(C)c1ccccc1[C@H](C)NC(=O)C[C@H]1OCC[C@@H]1C 1875353681 CCKIDWFDFDPPTA-GRDNDAEWSA-N 289.419 3.802 0 50 CHAA CN(C)C(=O)c1cccc(Nc2nccc3sccc23)c1 1875322432 STVYPTWGUSAKSD-UHFFFAOYSA-N 297.383 3.742 0 50 CHAA C=CC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1 1775997290 FBXKZWXWTUHUTM-UHFFFAOYSA-N 278.764 3.896 0 50 CHAA OC[C@]1(NCc2cccc(CC3CCC3)c2)CCC[C@@H]2C[C@@H]21 2325841940 KPLJPNTVLVAPJE-HSALFYBXSA-N 299.458 3.670 0 50 CHAA COc1cccc2sc(NC(=O)c3ccc(C)cc3)nc12 84267 BHXLPGLWQNJNFP-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA COc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1OC 299122 OSRWIYZVBPUBKC-UHFFFAOYSA-N 292.718 3.576 0 50 CHAA COc1ccccc1NC(=O)Oc1cccc2cccnc12 395158 JBVRTTHNWJYOJW-UHFFFAOYSA-N 294.310 3.854 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCCC1 435273 INUMSCPXTSJOAB-UHFFFAOYSA-N 284.359 3.666 0 50 CHAA c1nc(NC2CCCC2)c2c3c(sc2n1)CCC3 572949 BURZCHJJCYVNPF-UHFFFAOYSA-N 259.378 3.535 0 50 CHAA O=C(CC(=O)c1ccco1)Nc1cc(Cl)ccc1Cl 615881 SWIATHGFBDBEGU-UHFFFAOYSA-N 298.125 3.798 0 50 CHAA Cc1cc(NCCCN(C)C)nc2cc(Cl)ccc12 2466143 NAJXDKYDBDSLBG-UHFFFAOYSA-N 277.799 3.560 0 50 CHAA O=C(O)CCc1cc(C(F)(F)F)ccc1C(F)(F)F 2569908 CHIXRVUEUZNLNI-UHFFFAOYSA-N 286.171 3.741 0 50 CHAA CCN(CC)c1ccc(NC(=O)COc2ccccc2)cc1 2591234 YFWPCDMNKRFBCF-UHFFFAOYSA-N 298.386 3.550 0 50 CHAA CCCC[C@H](CC)CNC(=O)c1ccccc1OC(C)=O 2743551 HILMFVYTUDMPEW-AWEZNQCLSA-N 291.391 3.558 0 50 CHAA CSc1nsc(SCc2ccc(F)cc2)n1 2868938 ZVAZVKMDCRYPAQ-UHFFFAOYSA-N 272.395 3.691 0 50 CHAA CC(=O)C(C(C)=O)[C@@H]1c2ccccc2Oc2ccc(F)cc21 4702202 ZXSIIYOGAZGASR-GOSISDBHSA-N 298.313 3.858 0 50 CHAA CC[C@H](C)N(C(=O)NC1CCCCC1)[C@@H](C)CC 6728774 RUPGADVRMVHYCL-STQMWFEESA-N 254.418 3.928 0 50 CHAA CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1 6762798 PBSGPWXEACCHLT-NTCAYCPXSA-N 294.379 3.793 0 50 CHAA O=C(Nc1ccccc1)c1cc(Br)ccc1F 7609448 OUKUYYMHCJYPPC-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA Cc1ccc(NC(C)C)c(C(=O)N2CCCCCC2)c1 55269595 BAPXWDBAIHSLJT-UHFFFAOYSA-N 274.408 3.832 0 50 CHAA C[C@]12CC[C@@H](O)[C@@H](C[C@@H]3[C@@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 101125321 MEAPGCUXQDUQKX-ZKEJJCLDSA-N 276.420 3.569 0 50 CHAA Fc1cnc(Nc2cccc(OC3CCCC3)c2)nc1 225495344 RJCUDQLKOZCGSU-UHFFFAOYSA-N 273.311 3.681 0 50 CHAA CCCCc1ccc(-n2c(S)nnc2CCC)cc1 6390632 RDACQFCCKSQAQO-UHFFFAOYSA-N 275.421 3.851 0 50 CHAA COc1ccc(-c2nc3ccccc3o2)c(OC)c1OC 67772854 CRVHTAWNTLIFDY-UHFFFAOYSA-N 285.299 3.521 0 50 CHAA CC1=C[C@@H](C)C2(COC3(CCCC3)OC2)[C@@H](C)C1 439662 CVRCHHRUSASDOO-KGLIPLIRSA-N 250.382 3.912 0 50 CHAA biogenic CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1 1486281 YEWGIGCYIAMFMA-UHFFFAOYSA-N 290.410 3.789 0 50 CHAA biogenic,in-vivo CNCC[C@@H](Oc1ccccc1C)c1ccccc1 1842633 VHGCDTVCOLNTBX-QGZVFWFLSA-N 255.361 3.725 0 50 CHAA biogenic,fda O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3 5252880 XXKCDMKSNNHWFU-UHFFFAOYSA-N 288.362 3.994 0 50 CHAA Cc1cnc(-c2c[nH]nc2-c2cc3ccccc3o2)[nH]1 72169688 DPBRQKMDVBHOCM-UHFFFAOYSA-N 264.288 3.521 0 50 CHAA CO[C@@H](C)c1cccc(NCc2noc(C(C)(C)C)n2)c1 172897400 ZZHWUZWSTHUWKU-NSHDSACASA-N 289.379 3.687 0 50 CHAA COc1ccc2c(c1)CCN[C@H]2Cc1c[nH]c2ccccc12 71772033 SDWUNMAJTAEURG-IBGZPJMESA-N 292.382 3.606 0 50 CHAA C[C@@H](Cc1cccnc1)Nc1nccc(C2CCCC2)n1 71415796 KNIKGBNVDLFKBI-ZDUSSCGKSA-N 282.391 3.572 0 50 CHAA CC[C@@](C)(NCc1ccccc1OC)c1nc(C)cs1 174502535 QGVYPGXMSVVXKT-MRXNPFEDSA-N 290.432 3.875 0 50 CHAA Cc1ccc(C(=O)Nc2c[nH]nc2-c2ccccc2)cc1 178506064 RMBWNARZSBDCBW-UHFFFAOYSA-N 277.327 3.637 0 50 CHAA CCn1nc(C(C)C)cc1C(=O)N[C@@H](C)C1=CCCCC1 91526877 QBFFARKUJWZWAR-ZDUSSCGKSA-N 289.423 3.645 0 50 CHAA Cc1nc(-c2ccc(CN(C)C)cc2)cc(C(C)C)n1 97307510 BUHOJFLXOQROMC-UHFFFAOYSA-N 269.392 3.637 0 50 CHAA Cc1c(Cl)ccc(Cl)c1I 263624568 RQISEVATHMATGN-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA CC(C)CNc1ccc(C(=O)N2CCCC[C@@H]2C)cc1 170616016 APOVJBGJUCJTIN-AWEZNQCLSA-N 274.408 3.769 0 50 CHAA CCCCc1ccc(CNCc2cccc(CO)c2)s1 1506406866 RVLVUALNNUIWPD-UHFFFAOYSA-N 289.444 3.873 0 50 CHAA O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 1775974947 AFDCLEVNIRQHSK-MANSERQUSA-N 291.394 3.710 0 50 CHAA Clc1cccc(OCCN2CCCCC2)c1Cl 5023909 HFGDSKFNCLEQQM-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA COc1ccc(C)cc1[C@@H](CC(=O)O)c1ccccc1 5542832 KSLPLDLDQANKOD-AWEZNQCLSA-N 270.328 3.610 0 50 CHAA in-vitro C[C@@H](Oc1ccc(C(C)(C)C)cc1)c1n[nH]c(=S)n1C 17022781 JGNUIOGFUDACOT-SNVBAGLBSA-N 291.420 3.915 0 50 CHAA COc1ccc(Nc2ncnc3ccc(C)cc23)cc1 122930 DGKCFCAEKHZWMW-UHFFFAOYSA-N 265.316 3.690 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@H]1O[C@H]1c1ccccc1 157978 WDBQFPCVLLFPRH-LSDHHAIUSA-N 258.704 3.663 0 50 CHAA CCOc1cccc(C(=O)Nc2cccc(Cl)c2)c1 342166 VXGJYPQLITVVSB-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA Cc1cc2c(C(=O)O)cc1CCc1ccc(cc1)CC2 391260 UQPHXXZNPIWDGM-UHFFFAOYSA-N 266.340 3.577 0 50 CHAA CSc1ccc(NC(=O)OCc2ccncc2)cc1 398269 VWTLNRWXNZHYGO-UHFFFAOYSA-N 274.345 3.552 0 50 CHAA CC(C)CNC(=O)Nc1ccc(Cl)cc1Cl 396855 FJOTZXMKFGLOIT-UHFFFAOYSA-N 261.152 3.771 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1C 619316 HYMDDEKDKOPGOH-UHFFFAOYSA-N 276.339 3.969 0 50 CHAA CCCCCC[C@H](C)[P@](=O)(O)c1ccccc1 3132795 QNZNGRLBRJBBSQ-ZDUSSCGKSA-N 254.310 3.941 0 50 CHAA CCN(Cc1nc2ccccc2n1C)c1ccccc1 4386053 IOBCYLYDLSHIOH-UHFFFAOYSA-N 265.360 3.600 0 50 CHAA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 8602992 MUMGGOZAMZWBJJ-VEAXJEOVSA-N 288.431 3.879 0 50 CHAA biogenic,investigational CC[C@H](C)N(Cc1ccc(C)cc1)Cc1c[nH]c(C)n1 55099136 MOPYQLMODYTHTA-AWEZNQCLSA-N 271.408 3.827 0 50 CHAA Clc1nc2ccc(Br)cc2nc1Cl 62152704 PSSGUHOTRLMJNO-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA CNC(=O)c1cccc(-c2ccccc2OC(C)C)c1 67490889 KTEHYSCKFXAWGI-UHFFFAOYSA-N 269.344 3.500 0 50 CHAA COC(=O)c1ccc(-c2cccc(Br)c2)cc1 1259163 GTZWFAKNQXXWHV-UHFFFAOYSA-N 291.144 3.903 0 50 CHAA in-vitro CC(C)Oc1cccc(NC(=O)Cc2cccs2)c1 72115581 XWHHTCBVQSWIJF-UHFFFAOYSA-N 275.373 3.717 0 50 CHAA NC(=O)c1cccc(NC2CCC(c3ccccc3)CC2)c1 120345241 RLHFXPPWJSIWDV-UHFFFAOYSA-N 294.398 3.924 0 50 CHAA c1cc(CN2CCCC[C@@H]2CN2CCCC2)c2[nH]ccc2c1 216044609 PPKLUWMIWJNHKM-GOSISDBHSA-N 297.446 3.618 0 50 CHAA Cc1cc(Nc2ccccc2Oc2ccccc2)nc(N)n1 72437541 JPLPOHWDFDMEPX-UHFFFAOYSA-N 292.342 3.903 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1F 97474922 YTVCQLGGWLGYSY-SNVBAGLBSA-N 289.272 3.507 0 50 CHAA COCC[C@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1 95530008 DQLREDBNRXJZQB-CQSZACIVSA-N 296.798 3.763 0 50 CHAA Cc1cc(C)c(C(=O)NCC[C@@H]2CCO[C@H](C)C2)c(C)c1 273542959 LOXTWNBATVQXCY-HZPDHXFCSA-N 289.419 3.547 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2O 34051555 BTTWKVFKBPAFDK-SLMGBJJTSA-N 290.447 3.671 0 50 CHAA CC[C@](O)(C(N)=O)c1ccc(-c2ccc(C(C)C)cc2)cc1 1875353646 ATJPJKAHPOBOPX-LJQANCHMSA-N 297.398 3.560 0 50 CHAA CCC(CC)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1 884021764 KUAOGWJKHVDKIC-GWCFXTLKSA-N 292.345 3.549 0 50 CHAA CC[C@H](C(=O)N(C)c1ccccc1)c1ccccc1 30599 CNMYWOVUTPAJMI-INIZCTEOSA-N 253.345 3.843 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 35884 CVLAIHFFZMMZAG-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA Clc1ccc(CN2C3=NCCCN3c3ccccc32)cc1 301943 NUDBAUWWKREJBT-UHFFFAOYSA-N 297.789 3.926 0 50 CHAA O=C(CCC1CCCC1)Nc1ccc(Cl)cn1 310403 VDRUJMPILIQLFL-UHFFFAOYSA-N 252.745 3.644 0 50 CHAA Cc1cc(C)cc(OC(=O)c2ccc(Br)o2)c1 317632 UNGLBQUVVVOICW-UHFFFAOYSA-N 295.132 3.878 0 50 CHAA Cc1ccccc1-c1nc(Cc2ccccc2)no1 333427 TXVRFNQILNCHHL-UHFFFAOYSA-N 250.301 3.636 0 50 CHAA C[C@H]1CCCCN1C(=O)c1cc(F)c(F)cc1Cl 444646 VNCRHGNHNFJOFK-QMMMGPOBSA-N 273.710 3.633 0 50 CHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2C)c1 453275 ROYIBYVDWNNOJM-UHFFFAOYSA-N 282.339 3.652 0 50 CHAA Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1C 467889 LWQCUDYGADBARF-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA Cc1ccnc(Nc2nc(-c3ccc(O)cc3)cs2)c1 613177 ICXWPIREUGUFIF-UHFFFAOYSA-N 283.356 3.963 0 50 CHAA Cc1nc(SC(F)F)c2c3c(sc2n1)CCC3 1465330 LAPAEDWRZNEBQI-UHFFFAOYSA-N 272.345 3.803 0 50 CHAA Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C 2521004 GMZIHYHDVHHOJG-UHFFFAOYSA-N 297.354 3.717 0 50 CHAA biogenic,in-vitro CN(C)Cc1ccc(-c2ccccc2Cl)c(CO)c1 2356140476 KPFJJXNNIYDMEV-UHFFFAOYSA-N 275.779 3.561 0 50 CHAA CSc1ccccc1NC(=O)Cc1ccc(C)cc1 6730679 PPUNATRWPIVZPW-UHFFFAOYSA-N 271.385 3.898 0 50 CHAA CC(C)CCNC(=O)c1ccccc1SC(C)C 8478043 ZPOYUKGMQNYGGL-UHFFFAOYSA-N 265.422 3.963 0 50 CHAA CC1(C)C(=O)[C@@]2(C(=O)Nc3ccc(Cl)cc3)CC[C@H]1C2 100769246 MOTMTBSQXPJLGU-MGPLVRAMSA-N 291.778 3.674 0 50 CHAA CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)Nc2ccccc21 55100 DAEIGXKHWXBLJL-UGSOOPFHSA-N 280.371 3.985 0 50 CHAA Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1C 120344 FZCFEGHYRWGCEB-UHFFFAOYSA-N 265.765 3.832 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)cn2ccccc12 4060711 UFZCVNIUMATMLR-UHFFFAOYSA-N 265.312 3.783 0 50 CHAA COc1cccc(-c2ccc(C(F)(F)F)cc2)n1 74934341 QLUISBKTHWCQPO-UHFFFAOYSA-N 253.223 3.776 0 50 CHAA CCn1cc(-c2ccc([C@H](C)N3CCCC3)cc2)cn1 426589151 WNWFIVHYDIVMMU-AWEZNQCLSA-N 269.392 3.727 0 50 CHAA Cc1ccc(F)c(NC(=O)N(C)CCC[C@@H]2CCCO2)c1 96140322 IIVXPPYSPYRAAF-CYBMUJFWSA-N 294.370 3.557 0 50 CHAA CSc1cccc(OC(F)F)c1Br 263623057 DHXJCENQIWKHHG-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA Cc1cc(F)c(Br)c(F)c1Br 263623708 JXTFFYFEFFXUPC-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA COc1cc(C)ccc1-c1cccc(CCCN)c1 629753988 JESCEVOCNFHUKZ-UHFFFAOYSA-N 255.361 3.562 0 50 CHAA Nc1cc(Br)c(F)cc1NC1CCCC1 85105393 YTSAEWCCFSDLQP-UHFFFAOYSA-N 273.149 3.525 0 50 CHAA in-vitro CN(CCC1CCOCC1)Cc1c(F)cccc1Cl 97295275 OVMNVDCSGZVANS-UHFFFAOYSA-N 285.790 3.728 0 50 CHAA O=C(N1CCCCCCC1)C12CC3CC(CC(C3)C1)C2 12343551 JJLSAXXJBGNVMG-UHFFFAOYSA-N 275.436 3.996 0 50 CHAA CCNC(=O)C[C@H](c1ccccc1)c1ccc(Cl)cc1 12701976 WMAKUQFVDPRQCA-MRXNPFEDSA-N 287.790 3.998 0 50 CHAA CCc1ccc(C(=O)NCCCc2ccccc2)s1 13327979 SJOPDOBKHBLWQE-UHFFFAOYSA-N 273.401 3.673 0 50 CHAA Brc1cc(Br)c2cc[nH]c2c1 13450450 PXUDJVIHHHIEGO-UHFFFAOYSA-N 274.943 3.693 0 50 CHAA O=Cc1cn(Cc2ccc(Cl)nc2)c2ccccc12 3883980 JGASNBSYPGOSFV-UHFFFAOYSA-N 270.719 3.551 0 50 CHAA in-vitro CC(C)(C)OC(=O)N1CCC2(C=Cc3ccccc32)CC1 5838039 HRTHPQOIDCOMHE-UHFFFAOYSA-N 285.387 3.982 0 50 CHAA in-vitro CC(C)(C)c1ccc(-c2cccc3nc(O)[nH]c23)cn1 1875283070 DYRDRKYBWVULQD-UHFFFAOYSA-N 267.332 3.628 0 50 CHAA Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1C 44477 QLVBBIBEFXFSMR-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA O=C(NC1CCCCC1)c1ccccc1Br 101481 KBGIFYWNZXHYIR-UHFFFAOYSA-N 282.181 3.512 0 50 CHAA Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1C 130243 KOCLPGRVWVWXQW-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA CCOC(=O)c1ccc2nc(C)c(CC)c(Cl)c2c1 247833 XQPWTWZVPRUXQW-UHFFFAOYSA-N 277.751 3.936 0 50 CHAA O=C(CCCc1ccccc1)Nc1ccc(F)c(F)c1 303145 SBYPEIGHEPWVHT-UHFFFAOYSA-N 275.298 3.926 0 50 CHAA COc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1 314215 FIXACCRITJENIW-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1 410323 PKIOTAHZAPIZMX-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA CCc1ccc(C(=O)COC(=O)c2cccc(C)c2)cc1 482470 FEVKNJNSSZPDCX-UHFFFAOYSA-N 282.339 3.597 0 50 CHAA C[C@@H](CN1CCN(c2ccccc2F)CC1)c1ccccc1 757443 CPVJFTNVBNYKLO-INIZCTEOSA-N 298.405 3.751 0 50 CHAA Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3 2126888 FODKCDRLHQWYJR-UHFFFAOYSA-N 258.317 3.513 0 50 CHAA biogenic COc1ccccc1CNCCc1c[nH]c2ccccc12 2380272 HJCSKFSDXDPIKM-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 2412644 QJMIJTSFKLLFHZ-UHFFFAOYSA-N 296.374 3.559 0 50 CHAA aggregator Cc1cccc(Cl)c1OCc1ccc(C(=O)O)o1 2521394 IJRZZPXUKJUXDF-UHFFFAOYSA-N 266.680 3.519 0 50 CHAA CCCCCC(=O)Nc1nc2ccc(F)cc2s1 2852747 MMYFXHVNZSCJNI-UHFFFAOYSA-N 266.341 3.954 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1N 3874044 SOXAGEOHPCXXIO-XJKCOSOUSA-N 275.392 3.886 0 50 CHAA biogenic,world Cc1ccc([C@@H](C)NC(=O)Nc2ccc3c(c2)OCO3)cc1 6699896 ZPTXJZYVANWYBU-GFCCVEGCSA-N 298.342 3.606 0 50 CHAA Cc1ccc(-c2noc(-c3cccc(F)c3)n2)cc1 6729643 PTTNBHNLAMZTOQ-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA CC[C@H](Nc1ccccc1)c1nc(C2CCC2)no1 65399109 VOJBSZKJRPRJFL-ZDUSSCGKSA-N 257.337 3.900 0 50 CHAA Fc1cccc2[nH]c(/C(Cl)=C/c3cncs3)nc12 130061202 QGMUBCQXBXQXPW-YWEYNIOJSA-N 279.727 3.895 0 50 CHAA CCC1(CNC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)CC1 241383177 MTBMIEXIHJSFNE-JTQLQIEISA-N 292.345 3.549 0 50 CHAA C[C@@H](c1ccccc1)[C@@H](C)NCc1ccc(C(=O)O)cc1 263571797 JXMONZFFAVBJFX-ZIAGYGMSSA-N 283.371 3.667 0 50 CHAA CCCc1nc(C)cc(-c2c(OC)cc(C)cc2OC)n1 426478261 ZFTSMWCUCXVOLB-UHFFFAOYSA-N 286.375 3.730 0 50 CHAA CC[C@@H](NC(=O)CCc1ccccc1C)c1cc(C)ccn1 534584467 AQYIJQMUVZTKRM-QGZVFWFLSA-N 296.414 3.899 0 50 CHAA CC1(C)CC[C@H](N2CC(c3nc4ccccc4[nH]3)C2)C1 1857675088 KHRWMTMKWWQVDT-ZDUSSCGKSA-N 269.392 3.541 0 50 CHAA CC[C@H]1CCCCN1C(=O)Nc1ccc(F)cc1 612045 IPRVEXLJEPGCPC-ZDUSSCGKSA-N 250.317 3.622 0 50 CHAA CSc1ccc(C(=O)Nc2cc(C(C)C)nn2C)cc1 1875248688 GZLQDYLACYFLAM-UHFFFAOYSA-N 289.404 3.518 0 50 CHAA CC(C)C(=O)Nc1ccc(OCc2ccccc2)cc1 302166 DJJDQFCPCFDGTN-UHFFFAOYSA-N 269.344 3.860 0 50 CHAA CC[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1775996434 DZZSGMGRJZNULP-OAHLLOKOSA-N 294.358 3.836 0 50 CHAA CCOc1ccc(Cl)cc1-c1cc(OC)c(C)[nH]c1=N 2100482510 FETXXNYEVJITRY-UHFFFAOYSA-N 292.766 3.530 0 50 CHAA C[C@@H](NCc1ccc(-n2ccnc2)c(F)c1)c1ccccc1 127820173 HUAATYXZCGVHQQ-CQSZACIVSA-N 295.361 3.862 0 50 CHAA Cc1cccc(Cl)c1NC(=O)NCc1ccco1 396807 IBMHZWMMGJPZRS-UHFFFAOYSA-N 264.712 3.563 0 50 CHAA O=C(Nc1ccc(O)cc1)Nc1ccc(Cl)cc1 406733 LEKANEWXBWPVMY-UHFFFAOYSA-N 262.696 3.690 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 438248 SHUZWRHJBGCMJR-UHFFFAOYSA-N 283.327 3.540 0 50 CHAA C[C@@H](NC(=O)Nc1ccccc1F)c1ccccc1 2034952 BIZDHSJZXOELEG-LLVKDONJSA-N 258.296 3.708 0 50 CHAA COc1ccccc1C[C@@H](C)N[C@@H](C)CCCC(C)(C)O 2499171 XKAWVQWKRHVDFP-LSDHHAIUSA-N 293.451 3.546 0 50 CHAA Cc1cc(C)cc(OCCCCCN2CCCC2)c1 2894437 SOURYEXBVLUAHT-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA CCOc1cc2[nH]c(C(=O)OC)cc2c2ccccc12 4235099 APTSMXTVWZVWIF-UHFFFAOYSA-N 269.300 3.506 0 50 CHAA Cc1sc(Br)cc1Br 6069002 OGAJGUIMFMRGRB-UHFFFAOYSA-N 255.962 3.582 0 50 CHAA in-vitro CCc1ncnc(N2CCCC[C@H]2c2ccccc2)c1F 225603147 WGFUZGXLEVVUSK-HNNXBMFYSA-N 285.366 3.910 0 50 CHAA CCc1noc([C@@H](C)N[C@H](C)Cc2ccc(Cl)cc2)n1 20598757 DFIUWZSFFNEWFE-GHMZBOCLSA-N 293.798 3.567 0 50 CHAA Cc1oc2ccc(O)cc2c1[C@H](O)c1ccccc1 485470 ZOLVCWFRMNNUJZ-MRXNPFEDSA-N 254.285 3.529 0 50 CHAA biogenic CC(C)Cc1noc(-c2ccc(-c3ccc(O)cc3)nc2)n1 72130847 QECBIWUFTWUOSW-UHFFFAOYSA-N 295.342 3.703 0 50 CHAA CC[C@@](C)(NCc1ccsc1)c1nc(C)cs1 174499267 YAGHGELKMFRRRX-CYBMUJFWSA-N 266.435 3.928 0 50 CHAA Clc1ccc(-c2ncc(-c3ccncn3)s2)cc1 221588392 WEOBDPVPRKSUTO-UHFFFAOYSA-N 273.748 3.921 0 50 CHAA CC(C)O[C@H]1C[C@@H](NC(=O)c2cccc(C(C)(C)C)c2)C1 622686575 MTNWUMLCUYDIDJ-IYBDPMFKSA-N 289.419 3.670 0 50 CHAA O=C(NCc1cc2ccccc2[nH]1)[C@@H]1C[C@H]1c1ccccc1 670452761 OSAYXTCNEHEWIV-DLBZAZTESA-N 290.366 3.588 0 50 CHAA Cc1occc1CNC(=O)N1CC2(CCCC2)[C@@H]1C(C)C 655138645 YPTZVEIVBVRHOM-HNNXBMFYSA-N 290.407 3.698 0 50 CHAA CC(=O)c1cccc(NC(=O)c2cc(C)cc(C)c2)c1 588394 ZDYVJPSUHSNHRX-UHFFFAOYSA-N 267.328 3.758 0 50 CHAA OC1=NC(=S)S/C1=C/c1ccc(Cl)cc1 1311506 HIWUQEXWRIIIKB-VMPITWQZSA-N 255.751 3.669 0 50 CHAA CC[C@H](c1ccc(OC)c(Cl)c1)c1cnn(C)c1 1772814766 AOJLEQBDXDGNFA-GFCCVEGCSA-N 264.756 3.624 0 50 CHAA Cc1ccnc(NC(=O)Nc2cc(C)ccc2C)c1 13283719 BJPLZAGJKQZTAU-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA O=Cc1cc(Br)ccc1OCc1ccccc1 147912 LXYOEDGDQBDZFK-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro CCOc1ccc(N[C@@H](C)c2nc3ccccc3n2C)cn1 124919332 YALIMHVFHSRWSB-LBPRGKRZSA-N 296.374 3.540 0 50 CHAA FC(F)(F)c1ccc(NCCc2ccccc2)nc1 20564629 OXVBDWQZFXYFOC-UHFFFAOYSA-N 266.266 3.755 0 50 CHAA CC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cn1 1240821159 WOTZXOMTBKHXKF-UHFFFAOYSA-N 280.249 3.726 0 50 CHAA O=C(O)c1ccccc1-c1cnc2cc(F)ccc2c1 1242879067 UHZXOAVMOCBGBJ-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA N[C@H](CCc1ccc(F)c(F)c1)c1ccc(F)c(F)c1 1775954761 HDNUJQGWSPPGHL-OAHLLOKOSA-N 283.268 3.876 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)cc1 120559 IXPZLXMPIZPVST-UHFFFAOYSA-N 298.386 3.794 0 50 CHAA Cc1cccc(C(=O)OCc2ccc(Cl)cc2)c1O 482437 JYQVGKWEALZZPT-UHFFFAOYSA-N 276.719 3.711 0 50 CHAA O=C(O)C[C@@H](Sc1ccccc1)c1ccccc1 1724661 CDSMEKVWCGNQNJ-CQSZACIVSA-N 258.342 3.995 0 50 CHAA in-vitro CC(C)NCCOC(c1ccccc1)c1ccccc1 1999756 RRPVHSLFGZOQRZ-UHFFFAOYSA-N 269.388 3.791 0 50 CHAA OCCCCNc1ncnc2scc(-c3ccccc3)c12 2377232 XTMGEGVDFCLZJN-UHFFFAOYSA-N 299.399 3.543 0 50 CHAA COc1cccc(CNCCc2c[nH]c3ccccc23)c1 2380266 BNHZZSKSDXENCK-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA O=C(O)c1cccc(NC(=O)c2csc3ccccc23)c1 4750454 PODARTPBQOQHLN-UHFFFAOYSA-N 297.335 3.852 0 50 CHAA CC(C)(C)C(=O)NCCC12CC3CC(CC(C3)C1)C2 4833658 GYGFSPNCFHXCAV-UHFFFAOYSA-N 263.425 3.755 0 50 CHAA O=C(Cc1cccs1)NCC12CC3CC(CC(C3)C1)C2 4903357 MUVMSFFDLYOACE-UHFFFAOYSA-N 289.444 3.623 0 50 CHAA S=c1nc(Cc2ccccc2)[nH]c2ccccc12 6534160 UYYOSQDRLIXLIH-UHFFFAOYSA-N 252.342 3.883 0 50 CHAA Cc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1 8683545 LJACZIFBPQBKSH-UHFFFAOYSA-N 270.401 3.849 0 50 CHAA Cc1c(C(=O)O)c(-c2ccccc2)nn1Cc1ccccc1 66442607 FOJZTJWOSKGABB-UHFFFAOYSA-N 292.338 3.605 0 50 CHAA COc1ccc(-c2ccc([C@H](C)O)cc2)c2cccnc12 65455408 RHUYZGMYDMDURT-LBPRGKRZSA-N 279.339 3.964 0 50 CHAA CC/C=C(\C)[C@@H]1CC(=O)Nc2c1c(C)nn2CCCC 65434680 QVXUQIIUCVFKQD-YKWSONSWSA-N 275.396 3.774 0 50 CHAA COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 35978229 SNHCRNMVYDHVDT-UHFFFAOYSA-N 279.343 3.715 0 50 CHAA investigational CC[C@H](N)C(=O)N(C1CC1)[C@H](C)c1ccc2ccccc2c1 155459854 XCFJBCVSMVGXHZ-ACJLOTCBSA-N 296.414 3.629 0 50 CHAA CC(=O)Oc1ccc2c(-c3ccc(F)cc3)noc2c1 32101221 WOANUIOOANORLD-UHFFFAOYSA-N 271.247 3.559 0 50 CHAA Cc1ccc(CNc2cc3cn[nH]c3cc2C)s1 240894761 IPPDFRICSWSECL-UHFFFAOYSA-N 257.362 3.853 0 50 CHAA CCc1ccnc(C(=O)N(C)Cc2cc3ccccc3o2)c1 181914129 SYAXHCDFIBUZDH-UHFFFAOYSA-N 294.354 3.662 0 50 CHAA O[C@@H](c1cccs1)C1CCN(Cc2cccs2)CC1 952968332 KXAFCOSRZCKOHJ-OAHLLOKOSA-N 293.457 3.755 0 50 CHAA Cc1cccc(C)c1NC(=O)N1CCC=C(Cl)C1 583651819 UBDTXHZLACCTMK-UHFFFAOYSA-N 264.756 3.664 0 50 CHAA COC[C@@H]1CCCCN1Cc1ccccc1C(F)(F)F 97173098 HJHSVVSVRROGCZ-ZDUSSCGKSA-N 287.325 3.706 0 50 CHAA CC1(C)C=Cc2cccc(NCc3ccncc3)c2O1 1662975511 OZZDOMNKLFYNHU-UHFFFAOYSA-N 266.344 3.878 0 50 CHAA Nc1cc(-c2ccccc2)nn1Cc1cccc(Cl)c1 51046 FHEISEGOBKMYOS-UHFFFAOYSA-N 283.762 3.834 0 50 CHAA COC(C)(C)C[C@@H](C)NC1(c2ccccc2C)CC1 1772804421 OUZLLOGLBQQMPQ-CQSZACIVSA-N 261.409 3.777 0 50 CHAA O[C@@H]1C[C@@H]2CN(Cc3ccc(C4CCCC4)s3)C[C@@H]2C1 1775983944 WKCQUXPAQQDXBV-QDMKHBRRSA-N 291.460 3.608 0 50 CHAA CCN(CC)CCN(C)Cc1c(Cl)cccc1Cl 19634208 GYAKZLARCFRFDC-UHFFFAOYSA-N 289.250 3.767 0 50 CHAA CCCN1CCC[C@@H](c2[nH]ncc2-c2cccc(F)c2)C1 12338212 YWQSVLKOPBUAOC-CQSZACIVSA-N 287.382 3.805 0 50 CHAA CC(C)C(O)(/C=C/C(O)(C(C)C)C(C)C)C(C)C 15635930 UCUXOMWHIYCHHS-MDZDMXLPSA-N 256.430 3.629 0 50 CHAA C[C@@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccccc1 269707 QMDNPYZLNJTKJP-CQSZACIVSA-N 292.382 3.978 0 50 CHAA CC[C@@H](C(=O)O)N1CCC(c2cccc3ccccc23)CC1 262424829 QXUYLTATZHCPSN-SFHVURJKSA-N 297.398 3.882 0 50 CHAA CCOc1ccc2nc(C)cc(Br)c2c1 32099863 HWNKSJFISFTFTO-UHFFFAOYSA-N 266.138 3.704 0 50 CHAA in-vitro C[C@H]1Cc2ccccc2N1C(=O)Nc1ccccc1 13671879 XXQUBWFDSGRFTJ-LBPRGKRZSA-N 252.317 3.670 0 50 CHAA O=C(c1ccc(F)cc1)N1CCC[C@@H](c2ccccc2)C1 286610 HGOXDUCHIOIWFR-MRXNPFEDSA-N 283.346 3.846 0 50 CHAA C[C@H](Cc1ccncc1)N=c1ccc2cccc(Cl)c2[nH]1 2325729288 KYSFUVDNLZLCIR-GFCCVEGCSA-N 297.789 3.748 0 50 CHAA c1ccc2nc(Nc3ccc([C@@H]4CCOC4)cc3)ncc2c1 2325822725 KWZNXOZFYQDFNK-OAHLLOKOSA-N 291.354 3.877 0 50 CHAA c1cnc2ccc(Oc3nccc4cnccc34)cc2c1 2325854570 KNMBMLZHDMFOLF-UHFFFAOYSA-N 273.295 3.970 0 50 CHAA Fc1ccc(OCCCCN=c2cc[nH]cc2Cl)cc1 2325873330 DEDGDALDNDYORL-UHFFFAOYSA-N 294.757 3.567 0 50 CHAA Cn1c(Oc2ccc(F)cc2)c(C=O)c2ccccc21 168719 JJGZWWUCCMVYAL-UHFFFAOYSA-N 269.275 3.922 0 50 CHAA CCCc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 284133 ZGXCVVHYHWAOSX-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)[C@H]1C[C@@H]1c1ccccc1 441607 ICQOAWOCSOHASF-OLZOCXBDSA-N 273.282 3.707 0 50 CHAA COc1nc(-c2ccccc2)ccc1-c1noc(C(C)C)n1 498664 OREOVHBLOLXNAL-UHFFFAOYSA-N 295.342 3.931 0 50 CHAA CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 569584 JHQOFEFPSSCZMT-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA CC[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 2140199 JTMQBKLVQMOPBR-JEBQAFNWSA-N 291.435 3.563 0 50 CHAA biogenic OCCN1CCC[C@@H](c2ccccc2)[C@H]1c1ccccc1 4777645 HIQQFDVZPBVYFL-RBUKOAKNSA-N 281.399 3.600 0 50 CHAA CCCCN(Cc1ccco1)C(=O)c1cc(C(C)C)no1 55074799 MGPUSNMAPTZRCE-UHFFFAOYSA-N 290.363 3.834 0 50 CHAA CCC(C)(C)N(C)C(=O)Cc1c[nH]c2cc(C)ccc12 225401151 XLYCLHPTQLKZNL-UHFFFAOYSA-N 272.392 3.666 0 50 CHAA Cc1cccc(OCCOC(=O)/C=C\c2ccccc2)c1 25665178 OTAHCEAUKQPXDF-KHPPLWFESA-N 282.339 3.630 0 50 CHAA C/C=C/C(=O)Nc1ccccc1-c1cccc(NC(C)=O)c1 67754991 ZYUKBXJAHOFBFM-XVNBXDOJSA-N 294.354 3.827 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(F)c2)c1 370755 IXTKCRKXERJURN-CYBMUJFWSA-N 271.335 3.934 0 50 CHAA Cc1ccc([C@@H]2[C@@H](C)CCCN2CCCC(=O)O)cc1 151157623 FGGNKJCLSLMTSC-YOEHRIQHSA-N 275.392 3.633 0 50 CHAA CCOC(=O)C[C@@H](c1cccc(Cl)c1)n1cccc1 1393786 AVZVGPCQQVUHFR-AWEZNQCLSA-N 277.751 3.684 0 50 CHAA Cc1nc(CN2CCCC[C@H]2CCc2ccccc2)co1 72425604 QFRDELOMDPKDFK-SFHVURJKSA-N 284.403 3.970 0 50 CHAA CC(C)(C)OC(=O)NCCc1ccc2ccccc2c1 38303528 RFEWTYBARDMNDQ-UHFFFAOYSA-N 271.360 3.907 0 50 CHAA O=c1oc2ccc(O)c(-c3ccccc3Cl)c2s1 5091868 YVSUTVTYDWETNO-UHFFFAOYSA-N 278.716 3.881 0 50 CHAA COc1cccc([C@H]2c3ccccc3CNC2(C)C)c1 39257948 KFGOAPJYWKXBHI-KRWDZBQOSA-N 267.372 3.709 0 50 CHAA CO[C@H](C)c1cccc(NCc2noc(C(C)(C)C)n2)c1 172897405 ZZHWUZWSTHUWKU-LLVKDONJSA-N 289.379 3.687 0 50 CHAA COCC1(CNc2ncc(Cl)cc2Cl)CCC1 336701093 JULZVIMECVVUKW-UHFFFAOYSA-N 275.179 3.617 0 50 CHAA O=C([C@@H]1CCCC2(CC2)C1)N1CC[C@H](C2CCCC2)C1 616375229 ICZDWTJYALITNR-CVEARBPZSA-N 275.436 3.996 0 50 CHAA Cc1cc(C(=O)NCc2ccccn2)c(-c2ccccc2)o1 426538084 KUGMQCOIYSQOKW-UHFFFAOYSA-N 292.338 3.580 0 50 CHAA COc1ccccc1OCCCc1ccc2cn[nH]c2c1 91536122 MJIXXRLQHDGIJG-UHFFFAOYSA-N 282.343 3.583 0 50 CHAA Cc1cccc(NC(=O)[C@@H]2[C@H]3CCC=CCC[C@H]32)c1 245326823 LSADUGVIPYIOCK-ZSHCYNCHSA-N 255.361 3.926 0 50 CHAA CC[C@@H](C)CCNCc1cc(F)ccc1-n1cccn1 952861191 DPQNVIHEHHTDFX-CYBMUJFWSA-N 275.371 3.537 0 50 CHAA CC(C)Cc1nc(-c2ccc(Oc3ncccn3)cc2)no1 273829458 YIOPJYTVZWZLKO-UHFFFAOYSA-N 296.330 3.517 0 50 CHAA CC[C@H](C(=O)O)N(CC)Cc1ccc(Cl)c(Cl)c1 191411165 PAFJVXWUNADQJN-GFCCVEGCSA-N 290.190 3.679 0 50 CHAA CN1CCC[C@H]1CCNC1CCC(C(C)(C)C)CC1 213411 HZUKJJUBLVWOMG-GPANFISMSA-N 266.473 3.665 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2ccccc2F)c1 1752756 PFTUHSAQQSRXOG-UHFFFAOYSA-N 272.279 3.672 0 50 CHAA COc1ccc2cccc(OCc3ccccc3)c2n1 118654574 ZSEKOQOZBSHNTG-UHFFFAOYSA-N 265.312 3.822 0 50 CHAA Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1 157926 XKXPBJBODVHDAW-UHFFFAOYSA-N 253.132 3.825 0 50 CHAA in-vitro CN(C(=O)c1ccccc1Br)C1CCCCC1 2871085 PDEAYYAQSYOTJP-UHFFFAOYSA-N 296.208 3.854 0 50 CHAA in-vitro FC(F)(F)[C@@H]1CCC[C@H](c2nnc(-c3cccnc3)o2)C1 1117195354 SELSOOSOFGJYLO-GXSJLCMTSA-N 297.280 3.968 0 50 CHAA Brc1cc2c(cc1Br)CC=C2 202932175 ZKNIBHOXVMZFSA-UHFFFAOYSA-N 273.955 3.781 0 50 CHAA Cc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)cc1C 44476 QLVBBIBEFXFSMR-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA COc1ccc(-c2noc(C3CCCCC3)n2)cc1 299063 APGNGFWJBVCSRX-UHFFFAOYSA-N 258.321 3.793 0 50 CHAA COc1ccc(NC(=O)c2cccs2)cc1Cl 447685 CBPNVNUKEJASSX-UHFFFAOYSA-N 267.737 3.662 0 50 CHAA CCc1ccccc1NC(=O)COc1cccc(C)c1 449692 LHZMNXFBOSPDHB-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)Nc2ccc(F)cc2)c1C 463424 IZORNELVZRTDLJ-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA CC(C)CN(CC(C)C)C(=O)Nc1ccccc1F 2889959 CVEMZNWFQHFLMM-UHFFFAOYSA-N 266.360 3.972 0 50 CHAA c1ccc(-c2noc(Cc3cccc4ccccc34)n2)nc1 6697807 UJFQDANWZPHKTG-UHFFFAOYSA-N 287.322 3.876 0 50 CHAA Cc1ccc(C[C@@H]2CCCN2C(=O)Nc2ccncc2)cc1 113366102 YIUNAHWWDUZVPG-KRWDZBQOSA-N 295.386 3.629 0 50 CHAA Clc1cc(Br)ccc1C1CCNCC1 135064020 LSCBNWNQMJDUBL-UHFFFAOYSA-N 274.589 3.570 0 50 CHAA COc1ccccc1CCNCc1cccc(Cl)c1 13719098 YWMGDLZFINPWLD-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA Fc1cccc(-c2noc3c2CN(CC2CCC2)CC3)c1 67872428 APNAAQLIZRFMCZ-UHFFFAOYSA-N 286.350 3.639 0 50 CHAA Cc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1 1388500 QKNAEJHPGGLPJG-UHFFFAOYSA-N 265.360 3.592 0 50 CHAA COc1cccc(OCCCOc2ccccc2)c1 2904374 KTBJFGAYAGVUCX-UHFFFAOYSA-N 258.317 3.543 0 50 CHAA Cc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1 6556604 QULQXWHMKKYITQ-UHFFFAOYSA-N 253.396 3.634 0 50 CHAA Cc1nc(CN2CCC[C@@H]2c2nc3ccccc3s2)co1 77343944 LXLRPZQNRAGRSG-CQSZACIVSA-N 299.399 3.930 0 50 CHAA CCn1ncc2[nH]c(-c3c(OC)ccc4ccccc34)nc21 48501574 DYMLSEGCWLNORF-UHFFFAOYSA-N 292.342 3.608 0 50 CHAA Cc1cc2cc(C(=O)N(C)Cc3c(C)noc3C)ccc2o1 91690171 MVPHVMSAPNXFFX-UHFFFAOYSA-N 298.342 3.618 0 50 CHAA CC(C)(C)OC(=O)N[C@@H]1CCc2c([nH]c3ccccc23)C1 263622885 BRSGWCPBZJLKNS-LLVKDONJSA-N 286.375 3.550 0 50 CHAA COc1cccc2ccc(NCC(C)(C)N3CCCC3)nc12 952869931 QIJIGRSFQCBUBM-UHFFFAOYSA-N 299.418 3.530 0 50 CHAA C[C@@H](c1ccccc1)N(C)Cc1nc(-c2ccoc2)no1 170938790 STQNFTWFPLTBAJ-LBPRGKRZSA-N 283.331 3.523 0 50 CHAA c1ccc2sc(SCCCn3ccnc3)nc2c1 194431958 BHOXXXRIVNAEOW-UHFFFAOYSA-N 275.402 3.675 0 50 CHAA CCc1nocc1CNC1(c2ccccc2)CCCC1 1615554798 ZTOYDBFVRXMPJP-UHFFFAOYSA-N 270.376 3.796 0 50 CHAA Cc1ccc(C2=N/C(=C/c3ccc(Cl)cc3)C(=O)O2)cc1 359667 LXZFARBLGKKKKU-XNTDXEJSSA-N 297.741 3.993 0 50 CHAA O=C(CCN1CCCCCC1)Nc1cccc(Cl)c1 4152900 RVUJOKVCKJNZPW-UHFFFAOYSA-N 280.799 3.545 0 50 CHAA Fc1ccc(CNCCc2c[nH]c3ccccc23)cc1F 19855975 MVTIHLJDCGBEBG-UHFFFAOYSA-N 286.325 3.778 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccco1)N2 169620118 JRMFPRLCQZRNAX-XFBWCDHKSA-N 255.317 3.832 0 50 CHAA biogenic O=C(O)c1csc(-c2ccc(Cl)cc2Cl)n1 16678747 BAMRISRVXZTIMQ-UHFFFAOYSA-N 274.128 3.815 0 50 CHAA in-vitro Oc1ccc(-c2nc([C@@H]3CCC[C@H]4C[C@H]43)no2)cc1Cl 656047108 DTWQVCNLKYMSRA-JMJZKYOTSA-N 290.750 3.999 0 50 CHAA c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 337319821 ANUJDLRACOBTTB-UHFFFAOYSA-N 259.378 3.535 0 50 CHAA Cc1cc(-c2ccc(C(=O)c3cncnc3)cc2)ccc1F 2325855088 HJIAWIJQMAAREP-UHFFFAOYSA-N 292.313 3.822 0 50 CHAA COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 101618 SRJQPDFYRJTJHV-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CC[C@@H](C(=O)Nc1cc(OC)cc(OC)c1)c1ccccc1 312219 ILJICNIDVTVYPT-QGZVFWFLSA-N 299.370 3.836 0 50 CHAA CC(C)c1ccccc1OCC(=O)N1CCc2ccccc21 359115 CNECIUNPRUQUNR-UHFFFAOYSA-N 295.382 3.778 0 50 CHAA Cc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1 406388 IDICWBXZRWNVIU-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA C[C@H](Sc1ccccn1)C(=O)Nc1ccc(Cl)cc1 616531 RMNMEGDZHZQXBZ-JTQLQIEISA-N 292.791 3.854 0 50 CHAA CN(C)CCCN[C@@H]1CCCC[C@@H]1C1=CCCCC1 2273773 YHQYFTPUPICJHP-IAGOWNOFSA-N 264.457 3.587 0 50 CHAA Cc1ccc(OCCCCc2c(C)n[nH]c2C)cc1 2494177 UYCIXFJKJQZJNC-UHFFFAOYSA-N 258.365 3.737 0 50 CHAA CCc1cccc(C)c1NC(=O)c1ccccc1F 2902973 WWOQHJYPHLHONS-UHFFFAOYSA-N 257.308 3.949 0 50 CHAA CC(C)CCC[C@H](C)NC(=O)C(Cl)(Cl)Cl 2988929 CRLLHQHHLKHLLL-QMMMGPOBSA-N 274.619 3.688 0 50 CHAA c1ccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)cc1 4386847 ARJRVNGLTCECOM-KRWDZBQOSA-N 278.355 3.936 0 50 CHAA CC[C@@H](C)N(C(=O)Nc1ccc2c(c1)OCO2)[C@H](C)CC 6699992 JSFFJQRYMRMXRN-VXGBXAGGSA-N 292.379 3.846 0 50 CHAA c1cc(-c2nn3c(-c4ccsc4)nnc3s2)cs1 65356331 YQXKBFKMGGONIF-UHFFFAOYSA-N 290.398 3.643 0 50 CHAA C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C)(C)C1 393812 WSSJONWNBBTCMG-NWDGAFQWSA-N 262.349 3.764 0 50 CHAA biogenic,in-man CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1 77439967 BMLWIURZCVSRFY-UHFFFAOYSA-N 287.388 3.966 0 50 CHAA COc1ccccc1NC(=O)NCCCCc1ccccc1 8169301 WZHRJKSRUHJGEA-UHFFFAOYSA-N 298.386 3.840 0 50 CHAA C[C@@H](N[C@H]1CCCC[C@@H]1N)c1cccc2ccccc12 215375460 PVWXIUFHZKUKLO-BVGQSLNGSA-N 268.404 3.760 0 50 CHAA CCc1cc(N[C@H](C)c2ccccc2F)n2nccc2n1 72420092 OXUIPUYHZSXUNE-LLVKDONJSA-N 284.338 3.604 0 50 CHAA CN(C)C[C@@H]1CCCC[C@@H]1Sc1cccc(Cl)n1 43191067 NIKHTMIIWYEDBO-RYUDHWBXSA-N 284.856 3.948 0 50 CHAA CC(C)n1ccnc1-c1cccc([C@@H](C)N(C)C)c1 96131650 MBRLLNKDOBMOHE-CYBMUJFWSA-N 257.381 3.754 0 50 CHAA CCCCOc1cc(F)ccc1-c1cnn2cccnc12 534666289 RRPHHICMJKIPCF-UHFFFAOYSA-N 285.322 3.714 0 50 CHAA CCNC(=O)c1ccccc1-c1cc(Cl)c(O)cc1F 1245669202 ATNXXBMWPPIJGE-UHFFFAOYSA-N 293.725 3.601 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1F 303316 MGXVKAFLWRAWBO-ZDUSSCGKSA-N 271.335 3.577 0 50 CHAA O=c1sc2ccccc2n1/C=C/c1ccccc1 247723 HDFJJNBNBQVMLI-ZHACJKMWSA-N 253.326 3.691 0 50 CHAA Oc1cccc(Nc2ncnc3c2oc2ccccc23)c1 17249819 ZNPALUCYIHQDOL-UHFFFAOYSA-N 277.283 3.825 0 50 CHAA COc1ncc(-c2ccc3c(c2)C(=O)C[C@@H]3C)cc1C 1875339316 ZXXHTCGBSKKTPK-JTQLQIEISA-N 267.328 3.756 0 50 CHAA Clc1cccc(Nc2nncc(NC3CCCC3)n2)c1 244183939 VKSWOGZVKBJHLJ-UHFFFAOYSA-N 289.770 3.623 0 50 CHAA Cc1cccc(C(C)C)c1NC(=O)c1cnc(Cl)nc1 312683071 ANHDNGADPZFCSA-UHFFFAOYSA-N 289.766 3.814 0 50 CHAA CCCCN(CCCC)CC1OCc2ccccc2CO1 1741316 CSKUMZNKDOLGDT-UHFFFAOYSA-N 291.435 3.962 0 50 CHAA Cc1ccc(N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)nc1 2325737346 ASPHDIBJVWGBMA-HIFRSBDPSA-N 270.351 3.912 0 50 CHAA CCc1nc(NC(=O)N2[C@H]3CC[C@@H]2C[C@@H](F)C3)sc1C 2325807686 LRZKGICEPIDYKE-RTCCRHLQSA-N 297.399 3.511 0 50 CHAA Clc1ccc(I)cc1Cl 91479 NADPFZNWCQIJJW-UHFFFAOYSA-N 272.900 3.598 0 50 CHAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](C)C3 98381 ZGPZGRJZVJMQOH-NSHDSACASA-N 290.432 3.629 0 50 CHAA CCOC(=S)NC(=O)c1sc2ccccc2c1Cl 272970 FQXABAQOMCATPV-UHFFFAOYSA-N 299.804 3.606 0 50 CHAA CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1O 280294 ILKAHUTVVHEAHQ-UHFFFAOYSA-N 283.371 3.892 0 50 CHAA FC(F)(F)[C@@H]1CN(C2CCCCC2)C(=S)S1 284669 RUNASMDOHSKRFO-QMMMGPOBSA-N 269.357 3.584 0 50 CHAA COc1cc(SC)ccc1C(=O)Nc1cccc(C)c1 372591 QTYUNKIWRBGWGC-UHFFFAOYSA-N 287.384 3.978 0 50 CHAA CCCc1cc(=O)oc2c(OCC)c(OCC)ccc12 615055 LGGMWYLUHQUZEV-UHFFFAOYSA-N 276.332 3.543 0 50 CHAA Cc1ccc2[nH]cc(CCNC(=O)c3cccs3)c2c1 2196675 ZQOGQDRNSPUZKT-UHFFFAOYSA-N 284.384 3.510 0 50 CHAA c1ccc(-c2ccc(OCCNC[C@H]3CCCO3)cc2)cc1 4841320 RNSGWAMTDPYHTM-LJQANCHMSA-N 297.398 3.501 0 50 CHAA COc1ccc(CC(=O)Nc2cccc(OC(C)C)c2)cc1 10715439 NINIGYWFRUWKSY-UHFFFAOYSA-N 299.370 3.664 0 50 CHAA CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@H]2c2ccccn2)C1(C)C 248191429 LJBYGTTVEVMYBP-PVAVHDDUSA-N 298.430 3.984 0 50 CHAA CCN1C(=O)c2ccccc2N[C@H]1C1=CC[C@H]2C[C@H]1C2(C)C 249691538 LONBKADNOGSFCD-XGWLTEMNSA-N 296.414 3.893 0 50 CHAA O=Cc1c(Cl)cc(Br)c(Cl)c1F 36532829 SAAPVTRBKYRGLT-UHFFFAOYSA-N 271.900 3.708 0 50 CHAA CCCNCc1cccc(OC)c1OCc1ccccc1 4857252 BNQDNORRBDXERA-UHFFFAOYSA-N 285.387 3.774 0 50 CHAA COC[C@@H]1CCCN1Cc1ccc(OC2CCCC2)cc1 215418035 QQPRKZLFYIFJBB-INIZCTEOSA-N 289.419 3.619 0 50 CHAA Fc1ccc([C@H]2CC[C@@H](Nc3ccccn3)C2)cc1 480574916 HJJXEEPCWQRQHM-DZGCQCFKSA-N 256.324 3.969 0 50 CHAA CC[C@@H](c1ccncc1)N(C)C(=O)c1cc(F)ccc1C 128025994 OMORXXSQDWRSDE-INIZCTEOSA-N 286.350 3.752 0 50 CHAA CN(C[C@@]1(c2ccccc2)CC1(C)C)c1nnc(C2CC2)o1 91818292 CJDFZQZRJXKAQA-GOSISDBHSA-N 297.402 3.751 0 50 CHAA CN(C)C(=O)c1ccc(-c2ccc(Cl)s2)cc1 96164590 ZQVYVOLYYMEUJS-UHFFFAOYSA-N 265.765 3.770 0 50 CHAA CC(C)n1c(C=O)c(Br)c2ccccc21 261508771 WTGYNOMDKFDEBT-UHFFFAOYSA-N 266.138 3.797 0 50 CHAA C1=CC[C@H]2CN(Cc3ccc([C@H]4CCCCO4)o3)C[C@H]2C1 820408725 KGTKTXCBWIUPBV-HLLBOEOZSA-N 287.403 3.919 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccco2)cc1 15837851 MPHTVCGJTFPBQD-AWEZNQCLSA-N 270.332 3.957 0 50 CHAA CC(=O)c1ccc(C(=O)Nc2ccsc2Cl)cc1 186933160 KERNMVBZXFZYTJ-UHFFFAOYSA-N 279.748 3.856 0 50 CHAA CCc1nnc(CN[C@H](C)c2ccc(C(F)(F)F)cc2)o1 170606438 HZVNRWRNIGSNKY-SECBINFHSA-N 299.296 3.502 0 50 CHAA Fc1cc(Br)cc2ccnc(Cl)c12 150300879 HJWTZNMYQGDTCH-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA O=C(Nc1c[nH]c2ccccc12)[C@H]1CCc2ccccc2C1 1639397114 OAVWASLTYAORIJ-HNNXBMFYSA-N 290.366 3.912 0 50 CHAA Cc1ccc(F)c(C(=O)N[C@@H]2C=CCCC2)c1Cl 1857688309 CBRVQUTWDACEOW-SNVBAGLBSA-N 267.731 3.626 0 50 CHAA c1ccc2cc3[nH]c(CN4CCCCC4)nc3cc2c1 4902932 LLGYEYCMOOHSIE-UHFFFAOYSA-N 265.360 3.702 0 50 CHAA Cc1cc(C)cc(NC(=O)Cc2ccc(F)cc2)c1 5268431 LTTCRAMIYJRLHD-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA Cc1ccc(SCCSc2ncccn2)cc1 5013353 SRWOANFVXCQHMS-UHFFFAOYSA-N 262.403 3.669 0 50 CHAA COc1ccc(C=Nc2ccc(/C=C\C(=O)O)cc2)cc1 4578152 UIELBEHBZKVMEI-MGGYQKONSA-N 281.311 3.544 0 50 CHAA FC1(F)C[C@@H]1Cn1ccnc1-c1cccc2cnccc12 1857707532 VWATVCWRJNHCIE-GFCCVEGCSA-N 285.297 3.754 0 50 CHAA CCn1c(S)nnc1[C@@H](C)Oc1ccc(Cl)cc1C 17024429 NIPWGMLIALRKCJ-SECBINFHSA-N 297.811 3.689 0 50 CHAA in-vitro FC(F)(F)c1cnc(-c2ccc(Br)cc2)[nH]1 40433920 QEUNUPPUTHMOPF-UHFFFAOYSA-N 291.070 3.858 0 50 CHAA in-vitro c1ccc([C@@H]2CC3C[C@@H](c4ccccc4)N2O3)cc1 88224 NHBSPOPJKZNDFC-IRXDYDNUSA-N 251.329 3.879 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1ccc(C)cc1C 149598 PYOSBLVWCOCRRY-PKNBQFBNSA-N 281.355 3.964 0 50 CHAA C[C@@H](c1ccccc1)n1c(S)nnc1-c1ccccc1F 477234 ADIDUSGLMOEIIO-NSHDSACASA-N 299.374 3.982 0 50 CHAA Cc1cc(C)cc(OCc2nc(-c3ccccc3)no2)c1 509748 UFRFCHNDZWGWIB-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA C[C@@H]1CCCCN1C1CCN(Cc2ccccc2)CC1 757882 LGWGJGAVDCGFRS-MRXNPFEDSA-N 272.436 3.525 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1 1060731 LJXYTXMEROHGOQ-MRXNPFEDSA-N 271.335 3.577 0 50 CHAA CN(C)c1nc(-c2ccccc2)c(O)c(-c2ccccc2)n1 1511312 XHVDDSMBBBANIJ-UHFFFAOYSA-N 291.354 3.582 0 50 CHAA CCCCSC(=O)Nc1cc(OC)ccc1OC 2167704 JSAVWAUFSNAPLY-UHFFFAOYSA-N 269.366 3.769 0 50 CHAA CCOc1ccccc1-c1noc(-c2ccc(F)cc2)n1 2887669 GEXDIPMBCBZRMO-UHFFFAOYSA-N 284.290 3.941 0 50 CHAA COc1cccc(OCCCCN2CCC(C)CC2)c1 2957001 ARJKXLJVQKDIRF-UHFFFAOYSA-N 277.408 3.586 0 50 CHAA COc1ccc(OCCOc2cccc3cccnc23)cc1 2985130 OMHRKUVWXOEUAZ-UHFFFAOYSA-N 295.338 3.701 0 50 CHAA COc1c(Cl)cc(Cl)cc1CNCc1cccnc1 4450501 ORGXDGCVVPFOGL-UHFFFAOYSA-N 297.185 3.687 0 50 CHAA CCC(=O)Nc1ccc(C(=O)Nc2c(C)cccc2C)cc1 4814395 HBLQZEKXTGPPBT-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1 6698338 PGQOKKDQQXXICH-ZDUSSCGKSA-N 284.359 3.968 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)N1CCCC1 6702219 SRCJHYNBJKBZTK-UHFFFAOYSA-N 280.371 3.581 0 50 CHAA c1ccc(CC[C@H]2CN(Cc3ccsc3)CCO2)cc1 20601157 CMEAXKKPDFOITE-KRWDZBQOSA-N 287.428 3.582 0 50 CHAA COc1ccc(CNc2ncccc2C)cc1SC 130943107 BERFHPWKKLEQJE-UHFFFAOYSA-N 274.389 3.733 0 50 CHAA CCc1ccc(CN2CC[C@@H](c3ccc(F)cc3)C2)nc1 216435742 NAEWZTQYELOOSV-MRXNPFEDSA-N 284.378 3.773 0 50 CHAA C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)N1CC[C@@H]2CCCC[C@@H]21 241132992 JNVMOAKWMPCOKZ-YXMSTPNBSA-N 278.440 3.785 0 50 CHAA COC(=O)c1ccc(-c2ccccc2C(F)(F)F)cn1 97757019 CERRREKUUVNJQD-UHFFFAOYSA-N 281.233 3.554 0 50 CHAA C[C@H]1[C@H]2C[C@@]3(C)C[C@@]1(C)C[C@@]([C@]1(C)CC(=O)O1)(C2)C3 584904286 YTAMVWRZSKFWDR-JEQHVAPUSA-N 262.393 3.935 0 50 CHAA CCCn1nc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1C 1615734008 BYMREPRRIINRDR-CVEARBPZSA-N 297.402 3.652 0 50 CHAA c1cc(NCC[C@@H]2C[C@H]3CC[C@H]2C3)nc(C2CC2)n1 225419741 GKGWXMMMRNJZDO-FPMFFAJLSA-N 257.381 3.592 0 50 CHAA C[C@]12C[C@H]1CN(c1ccnc3cc(Cl)ccc13)C2 1772806280 BAFWXHPEXYTGSC-ZUZCIYMTSA-N 258.752 3.734 0 50 CHAA Cc1nc(-c2cccc(Br)c2)sc1C(=O)O 5592392 SUQBOUSBANHDAL-UHFFFAOYSA-N 298.161 3.579 0 50 CHAA NC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 5061752 VIBCGOMUTWCUSF-UHFFFAOYSA-N 270.376 3.645 0 50 CHAA CCN(CC)CCN[C@@H]1CCCc2c1[nH]c1ccc(C)cc21 19790622 ATSUAZDYAGLGCM-GOSISDBHSA-N 299.462 3.785 0 50 CHAA CC(C)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 200490 WASRRXYMRFYFOG-LSDHHAIUSA-N 289.375 3.640 0 50 CHAA Cc1cccc(CCN[C@@H](C)/C=C/c2cccs2)n1 952876585 CHZVPNHAIZWDQT-XEHSLEBBSA-N 272.417 3.686 0 50 CHAA Cc1cc(=N)[nH]cc1-c1cc2cccc(C)c2s1 1875341869 LNXRCNMNIILQHL-UHFFFAOYSA-N 254.358 3.993 0 50 CHAA Oc1cc(C(F)(F)F)ccc1-c1cnn(C(F)F)c1 1875320495 RLYMNDPSGQXSGG-UHFFFAOYSA-N 278.180 3.670 0 50 CHAA CC1=C(C(=O)Nc2c[nH]nc2C2CC2)CCC(C)(C)C1 2325762156 GXJXYVBDYPMIDI-UHFFFAOYSA-N 273.380 3.752 0 50 CHAA O=C1N[C@H](c2c(Cl)cccc2Cl)Nc2ccccc21 410200 XNEJBORZTLAGGQ-CYBMUJFWSA-N 293.153 3.848 0 50 CHAA COc1ccc(C)cc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 433738 ILWFNCDBGMJBKA-CABCVRRESA-N 281.355 3.746 0 50 CHAA O=C(CSCc1c(F)cccc1F)Nc1ccccc1 439676 PYJVCRHKZHSKOR-UHFFFAOYSA-N 293.338 3.837 0 50 CHAA C[C@@H](Sc1ccccn1)C(=O)Nc1cccc(Cl)c1 611703 YRLNKYNUUCOZJH-SNVBAGLBSA-N 292.791 3.854 0 50 CHAA C[C@H]1CN(C2CCCCC2)CC[C@]1(O)c1ccccc1 971905 HAAVQZPZYWUDMD-MAUKXSAKSA-N 273.420 3.549 0 50 CHAA O=C(NCc1ccncc1)c1ccc(-c2ccccc2)cc1 2466339 JBXPVMOIWQIHRH-UHFFFAOYSA-N 288.350 3.679 0 50 CHAA COc1ccc(-c2cc(N)n(-c3cccc(Cl)c3)n2)cc1 2532584 JGXJRQQVZANLKK-UHFFFAOYSA-N 299.761 3.784 0 50 CHAA C[C@@H](Nc1cc(=O)oc2ccccc12)c1ccccc1 4487882 HCWCAMYVZIHBOG-GFCCVEGCSA-N 265.312 3.966 0 50 CHAA COc1ccc(CNCc2cc(Cl)ccc2OC)cc1 4868577 QLZVAUDSMCSKEP-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)Cc2cccs2)c1 6730876 VZQHEFVGTZRHSI-ZDUSSCGKSA-N 273.401 3.785 0 50 CHAA CC(C)Oc1cccc(NC(=O)OC(C)(C)C)c1 10715494 CNTBJCFSGPTUCG-UHFFFAOYSA-N 251.326 3.821 0 50 CHAA c1ccc([C@H](CN2CCCCC2)Oc2ccccn2)cc1 8581424 MZPHZMLXLGXMTG-KRWDZBQOSA-N 282.387 3.688 0 50 CHAA O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 110452805 AFDCLEVNIRQHSK-WJFTUGDTSA-N 291.394 3.710 0 50 CHAA CC(C)(C)c1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101672369 MQCKIWHLRVCIAY-NOLJZWGESA-N 271.404 3.903 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccc(OC(C)C)nn2)cc1 67674115 GGGKUHSXCUZHIT-LBPRGKRZSA-N 272.348 3.638 0 50 CHAA CCCN(CCC)C(=O)Cc1ccc(Br)cc1 449939 SOQYWWRESWCCKP-UHFFFAOYSA-N 298.224 3.640 0 50 CHAA CCOC(=O)c1sc(-c2cccc(C)c2)nc1C 36532719 ULDYDQHFMPBOPW-UHFFFAOYSA-N 261.346 3.604 0 50 CHAA O=C(Nc1ccc2ncccc2c1)c1cccc2cc[nH]c12 172981104 VDUBJUIUZQMWJJ-UHFFFAOYSA-N 287.322 3.968 0 50 CHAA CCSCCN(C(=O)c1cc(C)on1)C1CCCCC1 216464898 NGUIGJKZTJPJRJ-UHFFFAOYSA-N 296.436 3.511 0 50 CHAA CC(=O)N[C@@H](C)c1ccc(-c2cscc2C)cc1 426652178 YTJVLNDPKIFPDH-NSHDSACASA-N 259.374 3.921 0 50 CHAA COc1ccc(OC)c(-c2ccc(CSC)cn2)c1 426434878 QXPCNHGKCNEORB-UHFFFAOYSA-N 275.373 3.629 0 50 CHAA CO[C@H](C)c1cccc(-c2cc(C3CC3)ncn2)c1 97641940 PURKYOMWYNEOIJ-LLVKDONJSA-N 254.333 3.728 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 256445377 SLNMIOMHGWEGBR-NTDXCCSUSA-N 286.415 3.912 0 50 CHAA CCOC(=O)c1c(Cl)ccc(Cl)c1OC(F)F 263623022 CWVQJRSXIMOUQI-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA CSc1cccc(CN(C)C(=O)NC[C@@H]2CC2(C)C)c1 534673451 KPAMYLCLCZHRAM-ZDUSSCGKSA-N 292.448 3.596 0 50 CHAA CSc1ccc(CN[C@H]2COc3ccccc3C2)cc1 15066861 KWYSAFRBEQKSAG-OAHLLOKOSA-N 285.412 3.502 0 50 CHAA CC(=O)Nc1ccc(/C=C/c2nc3cnccc3s2)cc1 408514456 RRDAQMMQLXKYJS-QPJJXVBHSA-N 295.367 3.820 0 50 CHAA COc1ccc(CNc2ccc(C)c(C)c2)c(OC)c1 263789 DAGMXDCZADSPCD-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA CCc1cnc(C)nc1N[C@@H](C)c1ccc(F)cc1F 1529187354 SDKFGBOGCWXUSE-VIFPVBQESA-N 277.318 3.799 0 50 CHAA O=C(Nc1cccnc1)N(CC1CC1)c1ccc(F)cc1 12321335 LOFXDZSINUWZKG-UHFFFAOYSA-N 285.322 3.669 0 50 CHAA COc1cc(CO)ccc1OCc1cccc2ccccc12 6421791 GYHIHHAQIMQPOW-UHFFFAOYSA-N 294.350 3.920 0 50 CHAA Cc1cc2nccnc2cc1-c1ccc([C@@H](C)O)cc1 1875315670 CZQNOSYUXGHHIS-GFCCVEGCSA-N 264.328 3.659 0 50 CHAA Cc1cccnc1CN(C)[C@@H](C)c1ccc(Cl)cn1 2325778998 ZUTUKNDXSXXUIF-LBPRGKRZSA-N 275.783 3.631 0 50 CHAA Cc1cncc(C(=O)O[C@H]2C[C@@H](Sc3ccccc3)C2)c1 2325855057 GILLJLFNZPOBFC-FZNQNYSPSA-N 299.395 3.870 0 50 CHAA CCC(=O)N[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1 14092 RCYLUNPFECYGDW-WMZOPIPTSA-N 279.383 3.660 0 50 CHAA in-vitro Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1 186075 RSKDNGOGPUOHMI-UHFFFAOYSA-N 291.354 3.694 0 50 CHAA Cc1ccc(-c2noc(COc3ccccc3)n2)cc1 205782 WTAFXRDHOFMKGA-UHFFFAOYSA-N 266.300 3.624 0 50 CHAA CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 447319 GZXGEVPIMJVUOJ-UHFFFAOYSA-N 298.338 3.645 0 50 CHAA Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1 467812 PUOKFGFSKDLUKS-ZWKOTPCHSA-N 285.387 3.719 0 50 CHAA CO[C@H](C(=O)Nc1ccccc1SC)c1ccccc1 479841 NWTBNCIMZDWNNG-HNNXBMFYSA-N 287.384 3.735 0 50 CHAA CC(=O)N1c2ccc(F)cc2[C@H](C)CC12CCCC2 527919 IDNZIBIHMGGZFI-LLVKDONJSA-N 261.340 3.999 0 50 CHAA O=C(c1ccc(F)cc1)c1ccc2ccccc2c1C(=O)O 1600359 WZZGNSQXZZKCKM-UHFFFAOYSA-N 294.281 3.908 0 50 CHAA CN(C)CCCOc1ccc(-c2ccccc2)cc1 4842179 ITTYRYJIHNHJBL-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA in-vivo Cc1cc(OCCCn2ccnc2)cc(C(C)C)c1 6404268 XWTMOXUFUNZXNB-UHFFFAOYSA-N 258.365 3.784 0 50 CHAA Cc1cnc(NC(=O)c2oc3ccccc3c2C)s1 7800650 FGDFGRDRAJSUKO-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA Cc1ccc2cc(CNCCC[C@@H]3CCC[C@@H]3O)ccc2n1 225464940 RTJZBTCZMSASQC-LPHOPBHVSA-N 298.430 3.574 0 50 CHAA O=Cc1cccc(-c2ccccc2C(F)(F)F)c1O 65342028 PQTXWLFODJFGFX-UHFFFAOYSA-N 266.218 3.891 0 50 CHAA COc1ccc(-c2nc(Cn3ccnc3)c(C)o2)c(C)c1C 67878363 FVQDDVGXZLNUMP-UHFFFAOYSA-N 297.358 3.520 0 50 CHAA C[C@@H]1C[C@H](NC(=O)[C@]2(C)CC2(Cl)Cl)CC(C)(C)C1 4652633 RJOWTKXJOABMPB-NRUUGDAUSA-N 292.250 3.901 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccsc1 71283020 CYJDWLLJXIUJIK-SNVBAGLBSA-N 261.350 3.649 0 50 CHAA Nc1nc(Cl)cnc1-c1cccc(Cl)c1Cl 137294457 UAZFZHXRKHSGLQ-UHFFFAOYSA-N 274.538 3.686 0 50 CHAA CC(C)[C@H](Nc1nccc(C(F)(F)F)n1)c1ccccn1 95352814 HCDRCVYSKBXSRR-LBPRGKRZSA-N 296.296 3.700 0 50 CHAA O[C@@H](c1cccc(Cl)c1)c1ncnn1C1CCCCC1 91665400 DUUDWTIUBLNMKV-AWEZNQCLSA-N 291.782 3.518 0 50 CHAA O=C(c1cccnc1-c1ccc(Cl)cc1)N1CCCC1 97294994 UIWPEFVKGYYVCU-UHFFFAOYSA-N 286.762 3.638 0 50 CHAA Clc1ccccc1CN1CCN(c2ccccc2)CC1 55544058 UDOBKOKKWOJYNO-UHFFFAOYSA-N 286.806 3.662 0 50 CHAA CCCCS[C@H](C)C(=O)N1C[C@H](C)CCC[C@@H]1C 170638710 ZPRQYCJUFYXYGB-HZSPNIEDSA-N 271.470 3.945 0 50 CHAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1C(F)(F)F 170652405 DTYHLCHMLPYVNX-VHSXEESVSA-N 281.318 3.880 0 50 CHAA CC(C)c1ncc(NC(=O)c2ccccc2Cl)cn1 336078261 PHHFDBYUUMKURX-UHFFFAOYSA-N 275.739 3.506 0 50 CHAA Cc1cccc(C)c1NC(=O)Cc1ccc(F)cc1 15992657 XNAADBUOILOXNK-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCN1CC[C@H](n2ccnc2-c2cc(Cl)ccc2F)C1 1857733559 ONNAGPASAZDAQR-LBPRGKRZSA-N 293.773 3.609 0 50 CHAA C[C@@H]1CCCC[C@@H]1NCCc1c[nH]c2ccccc12 4997015 VSGLJOVBAUZFSY-CJNGLKHVSA-N 256.393 3.879 0 50 CHAA CCc1ncoc1C(=O)N[C@H](CC)c1cc(C)ccc1C 1120763375 VRMCWHPGIJXANO-CQSZACIVSA-N 286.375 3.735 0 50 CHAA Cc1cc2cc(-c3ccc([C@H](O)C4CC4)s3)ccn2n1 1875302260 HRCKNXPWJFRCAE-MRXNPFEDSA-N 284.384 3.815 0 50 CHAA C[C@H]1CCC[C@H](C)N1CCCC(=O)c1ccccc1 37322778 ILYDOLPBZRLXMK-GJZGRUSLSA-N 259.393 3.912 0 50 CHAA O=C(Nc1ccccc1CN1CCCC1)c1ccsc1 41971051 MEQWYOFDCDSBBY-UHFFFAOYSA-N 286.400 3.596 0 50 CHAA Cc1cc2c(cc1C)[C@H](c1ccc(F)cc1)CC(=O)N2 129561 LWTFGPHQTOCTEY-AWEZNQCLSA-N 269.319 3.917 0 50 CHAA Cc1ccc(C)c(N2CCN(C[C@H]3CC=CCC3)CC2)c1 4981159 SXJVGQSBOLALOD-SFHVURJKSA-N 284.447 3.782 0 50 CHAA CC1(C)CN(C(=O)[C@H]2CCC23CCC3)c2ccccc2O1 2325841148 GBJCGPKONZALFJ-CYBMUJFWSA-N 285.387 3.771 0 50 CHAA CC1(C)CN(C(=O)[C@H]2CCC3(CC3)C2)c2ccccc2O1 2325841539 ZAKQIWNVTGFIJE-ZDUSSCGKSA-N 285.387 3.771 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 362924 PSMSSIUNLXMEEM-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1cccc(OCCCCNCc2ccccc2)c1 2822002 NDGJWALAIPMMKH-UHFFFAOYSA-N 269.388 3.944 0 50 CHAA O=C(Cc1ccccc1)OCCCC(F)(F)C(F)(F)F 2875143 KGBOQCGUFVUHBC-UHFFFAOYSA-N 296.235 3.750 0 50 CHAA CCc1ccccc1NC(=O)COc1cccc(Cl)c1 2902408 PQCJDQNTMHSFHM-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CCC(=O)c1ccccc1OCCCN1CCC(C)CC1 4842239 UFPPIFKRHJEXDL-UHFFFAOYSA-N 289.419 3.780 0 50 CHAA Cc1cc2c(cc1C)C(Nc1nccs1)=NC(C)(C)C2 4871422 AAHFAQWMLGQKQW-UHFFFAOYSA-N 285.416 3.953 0 50 CHAA COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1 4981364 QNXBCGRPMDFXCW-UHFFFAOYSA-N 283.371 3.805 0 50 CHAA CCCCS(=O)(=O)Nc1ccc([C@H](C)CC)cc1 6706468 BSESFKMPJPKWNN-GFCCVEGCSA-N 269.410 3.742 0 50 CHAA c1ccc2c(CCNCc3ccsc3)c[nH]c2c1 7525048 VQLDFXXJOXFZHI-UHFFFAOYSA-N 256.374 3.562 0 50 CHAA CCCN(Cc1cccc(Cl)c1)C(=O)c1ccncc1 55308637 JDWHIMGIEPKNCJ-UHFFFAOYSA-N 288.778 3.787 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)N[C@H](C)c2ccccc2)cc1C 8040874 GVEBHAAVNPUPEA-HZPDHXFCSA-N 297.398 3.948 0 50 CHAA CC1(C)C[C@H](c2nc(CC3CC3)no2)c2ccccc2O1 417264655 AHXCTLHPNHVMSU-ZDUSSCGKSA-N 284.359 3.715 0 50 CHAA CC(C)N(C(=O)c1cc2c(s1)CCCC2)C(C)C 110294609 ONSXBRFJJBBFRH-UHFFFAOYSA-N 265.422 3.886 0 50 CHAA COc1ccc(C[C@H](C)NCCc2ccccc2F)cc1 23283542 WVYJFHFSAVTSMH-AWEZNQCLSA-N 287.378 3.598 0 50 CHAA Cc1ccccc1-c1noc([C@H]2CC(C(C)C)=NO2)n1 32590396 FAUVAIQLIFMQHY-CYBMUJFWSA-N 271.320 3.518 0 50 CHAA Cc1cccc(C(C)C)c1NCc1nc(C2CC2)no1 155008768 CWAATTXEQFJBIN-UHFFFAOYSA-N 271.364 3.991 0 50 CHAA CC(=O)c1ccc(F)cc1-c1ccnc2[nH]ccc12 72135588 NPPVWOXCPKDVQT-UHFFFAOYSA-N 254.264 3.572 0 50 CHAA Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 239426013 VPKFJWHZOJMBQE-RHMLRGBNSA-N 255.361 3.534 0 50 CHAA C[C@@H]1CCCN1[C@@H]1CCc2cc(Br)ccc2C1 146590201 LTNYAOGNSQCGDM-IAQYHMDHSA-N 294.236 3.791 0 50 CHAA CN(C)Cc1ccc(-c2cc(F)cc(Cl)c2)nc1 97744902 BWNNVXPJWZBZDS-UHFFFAOYSA-N 264.731 3.603 0 50 CHAA Cc1cccc(Br)c1NC(=O)c1ccco1 409514 CFXPPIREIMNBBF-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA CCc1ccc(NC(=O)/C=C/c2ccccc2)cc1 146135 GIKXDECTKUYAMO-JLHYYAGUSA-N 251.329 3.901 0 50 CHAA C[C@H](NC(=O)c1ccc2c(c1)C[C@@H](C)O2)c1ccccc1 16577885 BTXPPVBODNRCMI-OLZOCXBDSA-N 281.355 3.501 0 50 CHAA CC[C@H](C)Nc1ccc(-c2nc(CC(C)C)no2)cn1 19836236 APSRWONEFKYYAO-NSHDSACASA-N 274.368 3.541 0 50 CHAA Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1 1867107 CWCMQKWNHUXBFQ-UHFFFAOYSA-N 298.363 3.916 0 50 CHAA in-vitro CCc1cc2c(NCc3cccnc3)nc(C)nc2s1 4934850 OCGOUQRCSHHORZ-UHFFFAOYSA-N 284.388 3.569 0 50 CHAA CC1(C)C[C@H](O)c2cc(-c3ccc4c[nH]nc4c3)ccc2O1 1875266689 PBOIFFKWQNMGGQ-INIZCTEOSA-N 294.354 3.824 0 50 CHAA Cc1cncc(-c2ccc(OC3CCCC3)cc2)n1 2325854967 BNJMIUOAAHYJDN-UHFFFAOYSA-N 254.333 3.773 0 50 CHAA Cc1cccc(-c2cccc([C@@H](O)Cn3ccnc3)c2)c1F 2325880120 VGDZPDUNKRXPRC-KRWDZBQOSA-N 296.345 3.731 0 50 CHAA Cc1ccc2nc(NC(=O)CCC3CC3)sc2c1 114999522 SZNXSBURKLZBGL-UHFFFAOYSA-N 260.362 3.733 0 50 CHAA c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1 92094 XWYBMWPWWXTZHA-UHFFFAOYSA-N 281.340 3.996 0 50 CHAA CCCn1cnc2scc(-c3ccc(C)cc3)c2c1=O 98463 KBABMKGUAZSBSM-UHFFFAOYSA-N 284.384 3.843 0 50 CHAA C[C@H](CCc1ccc(O)cc1)N1CCc2ccccc2C1 227340 YUFAIZYZYYQMKL-OAHLLOKOSA-N 281.399 3.772 0 50 CHAA Cc1cccc(NC(=O)Nc2ccc(C)c(C)c2)n1 250002 IPMJRPNBEDTQGJ-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA aggregator C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(Cl)c1 363680 XZZZLTIUMXTGAR-LLVKDONJSA-N 275.735 3.746 0 50 CHAA Cc1ccc(NC(=O)NCc2ccccc2)cc1Cl 396543 DCQPGISTEZHVTI-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA CC[C@@H](COC)NC(=O)Nc1ccc(Cl)c(Cl)c1 409079 ZCNNBRNJYCDJIO-QMMMGPOBSA-N 291.178 3.540 0 50 CHAA Cn1c(SCc2ccc(F)cc2)nnc1-c1ccccc1 467516 IXJCGNWKMDZWNW-UHFFFAOYSA-N 299.374 3.914 0 50 CHAA Cc1ccnc(SCC(=O)c2c(C)[nH]c3ccccc23)n1 523594 VTEXAZJKWHABJK-UHFFFAOYSA-N 297.383 3.550 0 50 CHAA O=C(NCc1ccccc1)c1cc(F)c(F)cc1Cl 1117020 KJYNVWFMRFIEOW-UHFFFAOYSA-N 281.689 3.548 0 50 CHAA c1ccc(Cc2ncoc2-c2ccc3c(c2)OCO3)cc1 2356152317 YFGWIEJWPLEOSO-UHFFFAOYSA-N 279.295 3.661 0 50 CHAA CC(C)COc1ccc(-c2nc(-c3ccncc3)no2)cc1 4842003 UDZRDIFQJWEYAM-UHFFFAOYSA-N 295.342 3.833 0 50 CHAA c1ccc(COc2cccc(CN3CCSCC3)c2)cc1 4987016 GPTYMYCDWQKBSY-UHFFFAOYSA-N 299.439 3.814 0 50 CHAA COc1ccc(CCN[C@H](C)CCc2ccc(O)cc2)cc1 4989295 NWPBZZZSRRSPMT-OAHLLOKOSA-N 299.414 3.554 0 50 CHAA CCCCS(=O)(=O)Nc1ccc([C@@H](C)CC)cc1 6706467 BSESFKMPJPKWNN-LBPRGKRZSA-N 269.410 3.742 0 50 CHAA CCOc1cccc(CNC2CC2)c1OCc1ccccc1 6729458 ADTBFVIFOHKAIO-UHFFFAOYSA-N 297.398 3.916 0 50 CHAA COc1cc(-c2ccc(O)c(Cl)c2)ccc1F 65343314 KYLIFURNUXTZIG-UHFFFAOYSA-N 252.672 3.860 0 50 CHAA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1ccco1 67713731 MJHVKRYHRNJAQC-GOSISDBHSA-N 283.371 3.720 0 50 CHAA C[C@@H]1CCC[C@@H]1NC[C@@H]1CCO[C@H]1c1ccccc1 252486916 OJLYCWOBLDGNPS-IWCQGFGOSA-N 259.393 3.542 0 50 CHAA Cc1nc(-c2ccccc2O)nc2c1Cc1ccccc1O2 1391384 AIJVLQFVHAYLOI-UHFFFAOYSA-N 290.322 3.854 0 50 CHAA Nc1ccc(Sc2ccc(Br)cc2)nc1 5635211 MNYGSKVEMMXWKI-UHFFFAOYSA-N 281.178 3.578 0 50 CHAA CCc1ccc(-c2nccn2Cc2nc(C(C)C)no2)cc1 71763790 PFVNJQGKGJPURX-UHFFFAOYSA-N 296.374 3.667 0 50 CHAA CN(Cc1ccc([C@H]2CCCO2)s1)C1CCSCC1 215847024 STQCKRVYCAXNHJ-CQSZACIVSA-N 297.489 3.927 0 50 CHAA C=C[C@]1(C)C[C@H]([C@]2(C)C3=C(CCC3=O)CC[C@H]2C)OC1=O 44628598 QOFFHGNEJBQKRF-PDLPPMLWSA-N 288.387 3.590 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1cccc(N2CCCC2)c1C 96140523 WNBZDDYVZMEACJ-HNNXBMFYSA-N 299.418 3.778 0 50 CHAA Cc1nc(COc2ccccc2Cl)n(C(C)(C)C)n1 95391937 XSRLUSGOIDKFLQ-UHFFFAOYSA-N 279.771 3.574 0 50 CHAA Cc1c(-c2ncnn2C(C)(C)C)[nH]c2ccc(F)cc12 670467770 CXSPYNUAKVILLP-UHFFFAOYSA-N 272.327 3.629 0 50 CHAA CNc1nc(C)cc(NC[C@@]2(c3ccccc3)CC2(C)C)n1 952872296 NHNSKLGYOWWBNR-GOSISDBHSA-N 296.418 3.607 0 50 CHAA C/C=C(\F)C(=O)N[C@@H](C)c1nc2ccccc2n1C(C)C 585089394 JVOIKRUQVHNZLH-KQDRGBMMSA-N 289.354 3.668 0 50 CHAA c1ccc(C2CCC(NCc3ccncc3)CC2)cc1 221050 MDRMFSZJRZFTCN-UHFFFAOYSA-N 266.388 3.898 0 50 CHAA CCc1cc(O)ccc1-c1cccc2c(=N)cc[nH]c12 1772705099 KJSLLPFTLXUZQM-UHFFFAOYSA-N 264.328 3.582 0 50 CHAA C[C@@H](N)c1ccc2cc(Br)ccc2c1 163279945 ULQUJKPUWDEUTB-MRVPVSSYSA-N 250.139 3.622 0 50 CHAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1N 145058 YHJWJJKFFNCDCK-UHFFFAOYSA-N 281.764 3.827 0 50 CHAA in-vitro Cc1ccc(CN[C@@H](C)c2nccnc2C)c(Cl)c1 873186365 NJTZDOKJSCILNN-LBPRGKRZSA-N 275.783 3.598 0 50 CHAA COc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1 101644 SIOIUDOXZNNRBW-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CC(=O)c1cccc(NC(=S)Nc2ccccc2)c1 143359 UUAVFIDGZHCXKP-UHFFFAOYSA-N 270.357 3.698 0 50 CHAA COc1ccc(OCC(=O)c2c(C)[nH]c3ccccc23)cc1 188245 JSVUSMDPAHTOEN-UHFFFAOYSA-N 295.338 3.747 0 50 CHAA c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 229414 BMJUSKUKEOQRFS-UHFFFAOYSA-N 254.358 3.942 0 50 CHAA CC(C)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 444037 YKLZGTNKGDSRCA-QGZVFWFLSA-N 297.354 3.589 0 50 CHAA CO[C@H](C(=O)Nc1ccc(Cl)cc1C)c1ccccc1 454357 VWKMCXUWVBXCPO-HNNXBMFYSA-N 289.762 3.975 0 50 CHAA COc1cc(NC(=O)CCc2ccccc2)ccc1Cl 465677 ZSZFPOFTSBFAFI-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1 467068 KYAOHVOCGNUFIE-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(F)cc1 480584 HBSKJUIYDCEXCH-QGZVFWFLSA-N 296.345 3.913 0 50 CHAA COc1ccccc1CC(=O)Nc1ccc(C(C)C)cc1 1217600 RJEJJKMBRNGGJF-UHFFFAOYSA-N 283.371 4.000 0 50 CHAA CC(=O)NC(c1ccccc1)(c1ccccc1)C(F)(F)F 1592598 BMTNKSYHPHRYRB-UHFFFAOYSA-N 293.288 3.629 0 50 CHAA CCCCNCCCCCOc1ccc(F)cc1 2902541 VJCKXGMKGOMTDN-UHFFFAOYSA-N 253.361 3.765 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@H]4CC[C@]35C)[C@@H]1CCC2=O 6200104 NIDVKCKYZAQGOI-WEZHHOKNSA-N 288.431 3.569 0 50 CHAA CCc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1 6727090 NGXFCTQXVMHFJN-UHFFFAOYSA-N 284.315 3.622 0 50 CHAA COc1cc(C)c(CNCCc2ccccc2F)cc1C 23550183 GBRGWDGUHKCCPI-UHFFFAOYSA-N 287.378 3.783 0 50 CHAA Cc1sc2ncnc(N[C@H](C)Cc3ccncc3)c2c1C 65506233 WGNCDVRIIUYZTQ-SNVBAGLBSA-N 298.415 3.746 0 50 CHAA Cc1nc(C(C)C)oc1CN1CCC[C@H]1c1ccc[nH]1 428393472 YASOIQFUSJAIHG-AWEZNQCLSA-N 273.380 3.772 0 50 CHAA C[C@@H](CCc1ccco1)NC[C@H]1CCO[C@@H]1c1ccccc1 328631697 RIPCXLLGQOOPLA-KVSKMBFKSA-N 299.414 3.968 0 50 CHAA Cc1noc(-c2ccc(NC(=O)c3ccccc3C)cc2)n1 35476559 MTJLGHPHAQIDQO-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA CCOc1ccc(CN2CCC[C@@H](COC)C2)cc1Cl 215034225 WHDFEKRYJMVYRP-CQSZACIVSA-N 297.826 3.597 0 50 CHAA CCOC(=O)CCCSc1ccccc1CC 97758860 KKFCQIPITVIWLM-UHFFFAOYSA-N 252.379 3.684 0 50 CHAA O[C@H]1CCOc2c(NCc3ccc4c(c3)CCC4)cccc21 184068691 IICBNHMNNSUDEB-SFHVURJKSA-N 295.382 3.603 0 50 CHAA C1=CC[C@H]2CN(Cc3ccc([C@H]4CCCO4)s3)C[C@H]2C1 820420196 IVJWYURTPAMXJN-IJEWVQPXSA-N 289.444 3.998 0 50 CHAA O[C@@H]1c2ccccc2SCc2c1ccc(F)c2F 1592053689 OBEXFUFBCNVOKB-AWEZNQCLSA-N 264.296 3.652 0 50 CHAA O[C@@H](CNC1CCC2(CC1)CC2)c1cc(F)cc(Cl)c1 785615343 NQQXTHRFNGXHTN-HNNXBMFYSA-N 297.801 3.825 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)c1ccc(C)cc1 476406 QZHLRQRQVQEYGS-ZDUSSCGKSA-N 270.328 3.654 0 50 CHAA Cc1cc(C)c(NC(=O)c2cccnc2)c(Cl)c1 145400 ZBIGAGUOUCZMSM-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA O=C(CSCc1ccc(F)cc1)NC1CCCCC1 262680 VYVZOWJPQHQYAG-UHFFFAOYSA-N 281.396 3.508 0 50 CHAA CC(C)(Oc1ccc(C2CCCCC2)cc1)C(=O)O 448134 NHMCFXAIHLRPQR-UHFFFAOYSA-N 262.349 3.976 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2C)cc1 450257 HAKORUMSHBKYRK-YRNVUSSQSA-N 281.355 3.964 0 50 CHAA Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 19272929 YUWBBWHECQSIKL-UHFFFAOYSA-N 280.249 3.540 0 50 CHAA O=C(Nc1ccccc1)C12CC3CC(CC(C3)C1)C2 6658395 ZZPUAFLZMYOTPH-UHFFFAOYSA-N 255.361 3.842 0 50 CHAA Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(F)cc1 5123813 SLHWDVOAHKLWKF-UHFFFAOYSA-N 284.290 3.602 0 50 CHAA Cc1c([C@@H](C)NCC(C)(C)C)cnn1-c1ccccc1 12430996 GMFRTEGRTFLEDE-CYBMUJFWSA-N 271.408 3.877 0 50 CHAA Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2)no1 13326249 QADXDQLAOMFNOK-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA O=C(O)/C=C/c1cn(Cc2ccccc2)c2ccccc12 5572153 NTLPZTFJWQUKOR-ZHACJKMWSA-N 277.323 3.787 0 50 CHAA Cc1cccc2c1[C@@H](NCC1(O)CCC(F)(F)CC1)CC2 926725234 RJEBSXQDEZOMTL-AWEZNQCLSA-N 295.373 3.512 0 50 CHAA Cc1cnccc1SCc1cc2ccccc2nc1O 2325854842 XQAYBUBTVGFDIY-UHFFFAOYSA-N 282.368 3.936 0 50 CHAA Cc1cccc([C@@H](C)C(=O)Nc2snc3ncccc23)c1 2325860305 BYLSFWJDNNUOMH-LLVKDONJSA-N 297.383 3.742 0 50 CHAA FC(F)(F)c1cc(-c2ccc3nccnc3n2)cs1 2325875040 DXMYRZMHIHPHDU-UHFFFAOYSA-N 281.262 3.772 0 50 CHAA O[C@@H](Cc1ccc2ccccc2n1)C(Cl)(Cl)Cl 123634 NZHSXBNFZVWFFB-NSHDSACASA-N 290.577 3.508 0 50 CHAA Cc1cc(C)n(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 190844 RFPHHXDNNSODBS-UHFFFAOYSA-N 284.146 3.887 0 50 CHAA c1ccc(-c2ccc(CNC[C@H]3CCCO3)cc2)cc1 357562 QQYXAQMPMRUBMI-GOSISDBHSA-N 267.372 3.622 0 50 CHAA Cc1cc(C)nc(SCC(=O)c2ccc(F)c(C)c2)n1 384360 SEMGUGTWABODRN-UHFFFAOYSA-N 290.363 3.516 0 50 CHAA Cc1cccc(Cn2c(=O)sc3ccccc32)c1C 389910 QATQZBZZGLXZPM-UHFFFAOYSA-N 269.369 3.728 0 50 CHAA O=Cc1ccc(-c2ccccc2Br)o1 2381316 FWPDRAIMKVWEGB-UHFFFAOYSA-N 251.079 3.522 0 50 CHAA Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2 2481612 SJKZSURXGGPPSD-UHFFFAOYSA-N 275.373 3.733 0 50 CHAA Cc1ccc(SCCC(=O)N2CCC[C@H](C)C2)cc1 9286867 DJWCPNGSCOYOKU-AWEZNQCLSA-N 277.433 3.736 0 50 CHAA Cc1cc(C(=O)Nc2ccccc2-c2ccccc2)no1 9452109 KFJJOVARXGKNFZ-UHFFFAOYSA-N 278.311 3.902 0 50 CHAA CCOc1ccc(-c2c[nH]c(-c3ccc(O)cc3)n2)cc1 65435486 JVJLCAJGAKVMAP-UHFFFAOYSA-N 280.327 3.848 0 50 CHAA COc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c1 371065 VZCOAZOUDMIVFY-AWEZNQCLSA-N 283.371 3.803 0 50 CHAA c1ccc2c(c1)CCC[C@@H]2[C@@H]1CCCN1Cc1cncnc1 361155935 YBKZLZWYWZKOBJ-OALUTQOASA-N 293.414 3.561 0 50 CHAA Cc1nc([C@H]2CCCN2C(=O)[C@@H]2CC23CCCC3)cs1 335848598 VALKQIIZFAPFNO-GXTWGEPZSA-N 290.432 3.695 0 50 CHAA Cc1nn(C2CCCCC2)c2sc(C(=O)O)cc12 41067261 BGQGATWUIONTFY-UHFFFAOYSA-N 264.350 3.610 0 50 CHAA COC(=O)/C=C(/C)c1ccc(Br)cc1Cl 135054594 KGURHYDSIDUWCQ-ALCCZGGFSA-N 289.556 3.679 0 50 CHAA Cc1noc(C)c1C(=O)N(C)[C@H](C)c1cc2ccccc2o1 192617750 QWUVOUWBCFXHCG-LLVKDONJSA-N 298.342 3.871 0 50 CHAA CCN(C[C@@H]1CCCCO1)C(=O)c1ccc(Cl)c(C)c1 220322799 WOHAOCCVBGVMOF-AWEZNQCLSA-N 295.810 3.680 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc2occc2c1 263524416 SOZUGJGOAJTHAP-KBMXLJTQSA-N 299.370 3.651 0 50 CHAA CC[C@H](C)c1ccc(-c2ccc(-n3ccnc3)nn2)cc1 426429099 TUJZTQJVLFTQRH-ZDUSSCGKSA-N 278.359 3.843 0 50 CHAA Cc1ccc(CN(C)Cc2ccc3cccc(F)c3n2)o1 1506409835 USMBHFQRYYIIHJ-UHFFFAOYSA-N 284.334 3.907 0 50 CHAA COc1ccccc1CN[C@@H]1CCCc2ccccc21 2734466 NKUSQXVRDAGVMH-QGZVFWFLSA-N 267.372 3.862 0 50 CHAA Cc1ccc(OCCCN2CCCC2)c(Cl)c1 2898075 CZFNZDOCDHGYRN-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA COC(=O)c1cc2c(Br)cc(F)cc2s1 214475632 DNVXQMFBXUOGCR-UHFFFAOYSA-N 289.125 3.590 0 50 CHAA COc1ccc(-c2n[nH]c(C)c2-c2ccc(F)cc2)c(O)c1 5123814 QDXRHGKAGJWXAX-UHFFFAOYSA-N 298.317 3.905 0 50 CHAA CC1(C)CC(=O)c2cnc(Nc3ccc(F)cc3)nc2C1 17208650 DEEMVIYBZUVSSY-UHFFFAOYSA-N 285.322 3.514 0 50 CHAA C[C@H](CCc1ccc(O)cc1)Nc1cccc(F)c1 12383419 PAEZHXISRUSNOT-GFCCVEGCSA-N 259.324 3.965 0 50 CHAA COc1cc2c(cc1OC)CN([C@H]1CCC(C)(C)C1)CC2 344514461 LTFGROBHGZZLIE-HNNXBMFYSA-N 289.419 3.641 0 50 CHAA COc1ccccc1CCNCc1ccc(Cl)cc1 19787110 ALDZEBAEBBMHRS-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA O[C@H](c1ccc(F)cc1)c1ccc(Br)cc1 37464413 QARMUHMNUCVWDD-ZDUSSCGKSA-N 281.124 3.670 0 50 CHAA in-vitro c1ccc(N2CCN(CC3CCCCCC3)CC2)cc1 20255804 PBXPHSUOGOWZLA-UHFFFAOYSA-N 272.436 3.779 0 50 CHAA O=C(/C(=C/c1ccccc1)c1ccccc1)n1ccnc1 1908708305 RHVDTWUCGFSRAN-GHRIWEEISA-N 274.323 3.764 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccc(C)cc1 101537 KGNNKXQPEWEVFP-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COC(=O)c1c(N)sc(C)c1-c1cccc(Cl)c1 115455 HPDKWAMZPUBCKB-UHFFFAOYSA-N 281.764 3.746 0 50 CHAA CCOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C=O 165885 XFOQMTOCKSVCBO-UHFFFAOYSA-N 278.691 3.589 0 50 CHAA O=Cc1cn(Cc2cnc(Cl)s2)c2ccccc12 169554 ZBXXBNWXTDBIIP-UHFFFAOYSA-N 276.748 3.612 0 50 CHAA CCc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12 306224 JJLNRXAHXDWIKB-UHFFFAOYSA-N 294.306 3.575 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1cccc(C)c1 435725 VXIIKXVTPBWFSG-ZHACJKMWSA-N 267.328 3.656 0 50 CHAA Cc1cc2ncn(C(=O)c3ccccc3Cl)c2cc1C 441525 GHDPFLYHLKKCKV-UHFFFAOYSA-N 284.746 3.995 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)CCc2ccccc2)cc1 451074 PEEJAUDONBRROT-OAHLLOKOSA-N 297.398 3.895 0 50 CHAA Cc1cccc(C(=O)NCCc2cccc(Cl)c2)c1 476636 ZDULXPPMCZZCQB-UHFFFAOYSA-N 273.763 3.621 0 50 CHAA CCCOC(=O)c1c(-c2ccccc2)csc1N 2387653 LKXQNNNAZINRAA-UHFFFAOYSA-N 261.346 3.564 0 50 CHAA CCCCc1ccc(NC(=O)NCc2ccccn2)cc1 6629204 KHVBLAZBHLHPDV-UHFFFAOYSA-N 283.375 3.746 0 50 CHAA Cc1cccc(CC(=O)Nc2ccccc2Cl)c1 6731253 LAUNSJCJJCUFRL-UHFFFAOYSA-N 259.736 3.830 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1C 6742306 QXGCOGSTJXWQGA-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA Cc1cccc(N2CCN(Cc3ccccc3F)CC2)c1C 55544028 APMUDNBQQDGVCM-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA Cc1ccsc1C(=O)Nc1ccccc1Cl 9218598 ZHORXMLYMDRAMC-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA Cc1c(-c2ccccc2)ncn1CCCCN1CCCC1 65396618 CRSAGUVZFROHCO-UHFFFAOYSA-N 283.419 3.735 0 50 CHAA COc1cccc(/C=C/c2ccccc2C(=O)O)c1 36460491 HLHAZVUTKZVLPO-MDZDMXLPSA-N 254.285 3.564 0 50 CHAA CC[C@H](c1ccccc1)c1nc(-c2ccncc2)no1 205830 FOFWPSUSYJYZBZ-CQSZACIVSA-N 265.316 3.674 0 50 CHAA Cc1ccc(NC(=O)c2ccccc2OC(F)F)cc1F 374679 PYNNBFCFKVPSDU-UHFFFAOYSA-N 295.260 3.988 0 50 CHAA Cc1cc(C(=O)C(F)(F)F)c(C)n1Cc1ccccc1 225326353 QNSIRAJXGSFGNF-UHFFFAOYSA-N 281.277 3.898 0 50 CHAA CCCCOc1cc(F)ccc1-c1cnn(C)c1C(C)=O 426578528 CRLLGQRUCXINAJ-UHFFFAOYSA-N 290.338 3.608 0 50 CHAA CC(C)(C)C1CCC(c2nc([C@@H]3CCOC3)no2)CC1 96159830 WXLALDCDCQTRDG-OTTFEQOBSA-N 278.396 3.893 0 50 CHAA C[C@@H]1CC[C@H](n2cc(C(=O)C(F)(F)F)cn2)C[C@H]1C 251958269 XIXBRAQXQGCRHW-KKZNHRDASA-N 274.286 3.625 0 50 CHAA Cc1nnc([C@@H](C)N[C@H](C)C23CC4CC(CC(C4)C2)C3)o1 183641821 HCULHIJYTYTXLU-WOEPTQCBSA-N 289.423 3.634 0 50 CHAA O=C(O)/C=C/c1cc(Cl)c(OC(F)F)cc1Cl 263625350 ZCSWBRIYDPOKTK-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA CSc1c(Br)cccc1OC(F)F 263624127 NRDGUWQFMPJKLO-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA Brc1ccccc1-c1noc(C2CCC2)n1 274244428 UZIVBCBMYNZFSG-UHFFFAOYSA-N 279.137 3.767 0 50 CHAA C[Si](C)(C)CCSCc1cccc(C(=O)O)c1 725244759 AWYZNILRTLEZKD-UHFFFAOYSA-N 268.454 3.956 0 50 CHAA Cc1cccc([C@H]2CCCN(Cc3nnc(C)s3)C2)c1 670452168 NJIZMJGDHTUUKR-HNNXBMFYSA-N 287.432 3.535 0 50 CHAA Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1 267311 AQDKTHFYGXJVBN-UHFFFAOYSA-N 259.312 3.965 0 50 CHAA Cc1ccoc1C(=O)Nc1nc2c(F)cccc2s1 1506416001 RWSNYQITTJITFR-UHFFFAOYSA-N 276.292 3.589 0 50 CHAA CCc1ccc(CN(C)[C@H](C)c2nc(C)sc2C)nc1 1506418282 GWGAJBHWMRWYJN-LLVKDONJSA-N 289.448 3.910 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(C)cc(F)c3)C[C@@H]21 1704302597 ACDFQGQCDDWZTD-BPQIPLTHSA-N 291.410 3.507 0 50 CHAA O=C(O)c1cnc2c(Cl)cc(Cl)cc2c1Cl 169725185 XAUCCNHSIDWTLS-UHFFFAOYSA-N 276.506 3.893 0 50 CHAA Cc1ccc(NC(=O)[C@@]23CC[C@@H](C2)C(C)(C)C3=O)c(C)c1 352924 QAAXOJXLDCDAKL-UGSOOPFHSA-N 285.387 3.637 0 50 CHAA Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1Cc2ccccc2[C@H]1C 335937464 ZLCOPGXWSOZXME-SMDDNHRTSA-N 297.402 3.624 0 50 CHAA O=C(O)Cc1cc(Cl)ccc1Oc1ccccc1 12336759 PKMKNEIUKHPJAX-UHFFFAOYSA-N 262.692 3.759 0 50 CHAA in-vitro S=c1[nH]nc(Cc2ccccc2)n1-c1ccccc1 3576 NORNNMHDCZHPNP-UHFFFAOYSA-N 267.357 3.521 0 50 CHAA CC(C)NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1 282340 IKOKMPCGAKAIOF-QGZVFWFLSA-N 279.383 3.517 0 50 CHAA COc1ccc(-c2csc(-n3nc(C)cc3C)n2)cc1 352209 TYRGAFDFPYFMAA-UHFFFAOYSA-N 285.372 3.621 0 50 CHAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2)c(C)c1 362300 GVQUUBIGCMVDNL-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA O=C(Nc1ccc(Cl)cn1)Nc1ccc(F)cc1F 621260 HLHNTBPUCRGBJH-UHFFFAOYSA-N 283.665 3.657 0 50 CHAA CCCCCCOC(=O)Cc1c[nH]c2ccccc12 1626864 KDMAWFBFPMXBLI-UHFFFAOYSA-N 259.349 3.834 0 50 CHAA O=C(NCc1cccs1)c1cc(F)c(F)cc1Cl 3495766 SMLPGNODEIISKY-UHFFFAOYSA-N 287.718 3.610 0 50 CHAA CCN(CC)C/C=C/c1c(F)c(F)c(OC)c(F)c1F 4858349 GXZHTDWHASSMQW-VOTSOKGWSA-N 291.288 3.607 0 50 CHAA Cc1ccc2cccc(NC(=O)c3cccs3)c2n1 4934546 QAXSCPQZJDEPTB-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA CN(C)c1ccc(NC(=O)NCCC2CCCCC2)cc1 6703782 XPCHTVJIWADJPO-UHFFFAOYSA-N 289.423 3.845 0 50 CHAA CCN(C)C(=O)N1CC[C@H](C)C[C@@H]1c1ccccc1OC 344837736 WCCTXVVYPZHTCV-DZGCQCFKSA-N 290.407 3.540 0 50 CHAA Cc1ccc(OCCCCN2C[C@H](C)O[C@@H](C)C2)c(C)c1 20118710 BSCUWRHXLUUACY-IRXDYDNUSA-N 291.435 3.572 0 50 CHAA Cc1cc(Br)c(C)cc1Br 388108 QENIALCDPFDFHX-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA biogenic c1ccc2c3c([nH]c2c1)CCN(c1ccc2cc[nH]c2n1)C3 72140413 UDVSYBUFPJGABT-UHFFFAOYSA-N 288.354 3.607 0 50 CHAA COc1cccc(-c2cc(C(F)F)n3nc(C)cc3n2)c1 2783781 AZUMNNIZNFPCED-UHFFFAOYSA-N 289.285 3.651 0 50 CHAA CCOc1ccccc1-c1nc2c(cnn2[C@@H](C)C2CC2)[nH]1 48087878 JZOLIGOSWPVNAD-NSHDSACASA-N 296.374 3.796 0 50 CHAA Nc1ccc(OCc2ccccc2)cc1Br 74938182 AFMNBZDOIKPUMR-UHFFFAOYSA-N 278.149 3.610 0 50 CHAA CO[C@@H](C)c1ccc(-c2n[nH]c(C3CCCC3)n2)cc1 426435412 OBCHNMLNSOKDBX-NSHDSACASA-N 271.364 3.837 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cc(C)on2)C1 92038998 VKCIYEMFQAMWEZ-KRWDZBQOSA-N 290.407 3.858 0 50 CHAA CNc1nc(C)cc(-c2cccc([C@H](C)N3CCCC3)c2)n1 97805713 NDWXBPBJFOIOTJ-AWEZNQCLSA-N 296.418 3.651 0 50 CHAA CC1(C)CN(C(=O)CCC2CCC2)[C@@H]1c1ccncc1 294048522 VOCMJOLTBYNPHV-MRXNPFEDSA-N 272.392 3.571 0 50 CHAA c1cc(-c2ccco2)cc(-c2nc([C@@H]3CCOC3)no2)c1 96149840 DOSVURGLVRQJGS-CYBMUJFWSA-N 282.299 3.501 0 50 CHAA Cc1nc(CC[C@@H](C)N2CCCC2)n(C2CCCCC2)n1 96161984 FMGKFSIWIYJLOY-CQSZACIVSA-N 290.455 3.509 0 50 CHAA CCC[C@@H]1C=CCN1C(=O)c1cccc2c(C)c(C)[nH]c12 96137588 YSSPGQGBVAUKKT-CQSZACIVSA-N 282.387 3.965 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3 98187818 DPZVCTUREBJLTG-UHFFFAOYSA-N 286.375 3.770 0 50 CHAA in-vitro Cc1ccc2oc(-c3noc(COCC4CC4)n3)cc2c1 278213284 OCKGBWDHNICUCM-UHFFFAOYSA-N 284.315 3.718 0 50 CHAA C[S@](=O)Cc1cc(NCC(C)(C)C)ccc1Cl 170594047 SFJAHXATOPHVBS-KRWDZBQOSA-N 273.829 3.677 0 50 CHAA Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1 2227 CBEQULMOCCWAQT-WQRHYEAKSA-N 278.399 3.918 0 50 CHAA in-vitro Cc1cc(N[C@H]2CCOC2)c2ccc(C(F)(F)F)cc2n1 1529089673 WDQGSJQDJROHSV-NSHDSACASA-N 296.292 3.763 0 50 CHAA CCOc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 13325602 RDCXBYLGCAGKCM-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA Clc1ccc(OCCCn2ccnc2)cc1Cl 16192722 GTODKSBPPVFPNV-UHFFFAOYSA-N 271.147 3.659 0 50 CHAA CC1(C)C(Cn2ccnc2-c2cccc(O)c2)C1(C)C 1857709002 YOZAIUAGDXVOGB-UHFFFAOYSA-N 270.376 3.938 0 50 CHAA CCc1ccc(-c2noc([C@@H]3CCCCO3)n2)cc1 151686428 YYFKWQMJFQLLKC-ZDUSSCGKSA-N 258.321 3.541 0 50 CHAA CCc1ccc(NC(=O)Nc2cnn(C3CCCC3)c2)nc1 932428152 PTTPLMNVJLOPKA-UHFFFAOYSA-N 299.378 3.600 0 50 CHAA Cc1ccccc1C[C@H](NCC1=CCCOC1)c1ccco1 863983303 FNZGWDKCLASMFV-SFHVURJKSA-N 297.398 3.808 0 50 CHAA CC1=NN(C(=O)Cc2ccccc2)[C@H](c2ccccc2)C1 1164155 MAPQLJILVAHRKE-KRWDZBQOSA-N 278.355 3.579 0 50 CHAA biogenic CC[C@@H]1CCC[C@@H]1CNC(=O)NCCC1CCCC1 2325879989 OYCVACPOLPSERL-HUUCEWRRSA-N 266.429 3.692 0 50 CHAA O=C(c1cccc(Nc2nccs2)c1)N1CCC[C@H]2C[C@@H]21 935922815 JWJRLYFINDRCSQ-FZMZJTMJSA-N 299.399 3.511 0 50 CHAA Cc1ccc(OCC(=O)Nc2c(C)cccc2C)c(C)c1 362528 DQBAPVNZKVQBGR-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA COc1ccc(C=O)cc1COc1cccc(Cl)c1 35786 KQHNXOYGFYZRLR-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA CCOC(=O)c1[nH]c(C)c(C(=O)CCC2CCCC2)c1C 37839 NJSNVEDQLTXXCZ-UHFFFAOYSA-N 291.391 3.961 0 50 CHAA CN1CCC(SCc2cccc(Cl)c2)CC1 2529354 MRFFNOGKJUWALW-UHFFFAOYSA-N 255.814 3.667 0 50 CHAA COc1cc2c(cc1NC(=O)c1cccs1)CCCC2 2989334 AOVLHTQBZCVWFO-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA Cc1ccc(NC(=O)c2sc3ncccc3c2N)c(C)c1 10009993 DVMXWUNOPAXBHV-UHFFFAOYSA-N 297.383 3.748 0 50 CHAA CN1CCN2CCc3ccccc3[C@H]2c2cc(Cl)ccc21 8575866 VJIOOEKUNBUDGM-SFHVURJKSA-N 298.817 3.737 0 50 CHAA Cc1ccc2nc(-c3cccc(Cn4cccn4)c3)[nH]c2c1 55393292 WHADARONLVCQBH-UHFFFAOYSA-N 288.354 3.783 0 50 CHAA CC(C)(C)OC(=O)c1c(-c2ccccc2)csc1N 117147924 USIZETBQENNKCX-UHFFFAOYSA-N 275.373 3.953 0 50 CHAA Clc1ccccc1-c1nnc2cccc(Cl)n12 92560 NXCKYHALRYIAFN-UHFFFAOYSA-N 264.115 3.703 0 50 CHAA CC(C)(C)c1nnc(CN[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)o1 253427658 AKHCCUCCVPGSQC-PSTGCABASA-N 291.439 3.672 0 50 CHAA CC(C)(C)OC(=O)c1ccccc1C(=O)OC(C)(C)C 5353715 RYCNBIYTZSGSPI-UHFFFAOYSA-N 278.348 3.597 0 50 CHAA biogenic,in-vitro COc1cccc(Cl)c1-c1cccc(C(=O)O)c1 314910303 LKSHCVLGQQZGMO-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA FC(F)(F)c1cc(S)cc(Br)c1 36532976 BIOUKJLBCCXLHW-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA Cc1ccccc1-c1cccc(C(=O)c2nccn2C)c1 32592870 IDSPJYZTYMQXLV-UHFFFAOYSA-N 276.339 3.627 0 50 CHAA C[C@H](N[C@@H]1CCC[C@H]1c1ccc(F)cc1)c1cnccn1 241774118 RNEWVPWFYIIHIL-VBNZEHGJSA-N 285.366 3.603 0 50 CHAA CCn1c([C@H]2CCCO2)nc2cc(C(F)(F)F)ccc21 40417149 PWSCKBVGWWWNGS-GFCCVEGCSA-N 284.281 3.927 0 50 CHAA Oc1ccccc1-c1csc(-c2ccccn2)n1 198746544 YVNSTLNSERRUHA-UHFFFAOYSA-N 254.314 3.578 0 50 CHAA CCCCN1CCN(c2ccccc2SCC)CC1 96026630 FOOBSEINSXQYFP-UHFFFAOYSA-N 278.465 3.721 0 50 CHAA CCCn1c(C)nc2cc(NC(=O)c3ccco3)ccc21 823026496 WHFPFXUUKXXMQJ-UHFFFAOYSA-N 283.331 3.600 0 50 CHAA CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)CC1(O)CCCCC1 170626691 MEZFDJMZUKNJDS-GJZGRUSLSA-N 295.467 3.793 0 50 CHAA O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 266884 LYDQZIXGFBEQKT-UHFFFAOYSA-N 257.072 3.952 0 50 CHAA in-vitro OC1=NC(=S)S/C1=C/c1ccccc1Cl 1268950 AAIBSXUAGRXSIQ-VMPITWQZSA-N 255.751 3.669 0 50 CHAA Cc1cccc(OCCCCn2nnc3ccccc32)c1C 5015525 SZYRAPDVNQQCKC-UHFFFAOYSA-N 295.386 3.907 0 50 CHAA CCCOc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1 15017170 BFOHBMBFZCWHKD-INIZCTEOSA-N 281.355 3.754 0 50 CHAA O=C(Nc1ccncc1)c1csc2ccccc12 16604059 HWBVNWZXVJYLSM-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA Cc1scc(C(=O)NCCC2=CCCCC2)c1C 16605018 NDDFBTONSGWPLG-UHFFFAOYSA-N 263.406 3.985 0 50 CHAA Cc1cc([C@H](C)NCc2ccccc2OC(C)C)no1 225734617 UYFDUIIVXAYGDF-ZDUSSCGKSA-N 274.364 3.621 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1ccccc1N 7468076 CNGOMKYAOLNFAV-UHFFFAOYSA-N 268.360 3.646 0 50 CHAA O=C(NCc1cocn1)Nc1ccccc1-c1ccccc1 594215202 BQCZYFDWYPOZAL-UHFFFAOYSA-N 293.326 3.663 0 50 CHAA CC1(CCc2nc(-c3ccc(-c4nnco4)cc3)no2)CC1 904051294 UQNZNOHXYQXYHP-UHFFFAOYSA-N 296.330 3.519 0 50 CHAA COc1ccc2sc(-c3cncc(F)c3)nc2c1 1857778133 GNICGMDJBIPMIE-UHFFFAOYSA-N 260.293 3.506 0 50 CHAA Oc1cccc(CN[C@H]2CCC[C@@H]2c2ccccc2)c1F 1875318142 NMUDMYNDWVTKQI-CVEARBPZSA-N 285.362 3.957 0 50 CHAA C=CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cn1 1776000160 HEZHSBAZPVANNK-UHFFFAOYSA-N 292.260 3.892 0 50 CHAA C[C@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1 12228611 UIAPUMMNWHJDPP-NSHDSACASA-N 291.782 3.622 0 50 CHAA Fc1ccc(-c2ccc(Br)cn2)cc1 38538277 HHIUIEAVRHPVNY-UHFFFAOYSA-N 252.086 3.650 0 50 CHAA in-vitro Clc1cncc(Cl)c1COc1cccn2ccnc12 2325854552 JNAWMAFWLKZEBJ-UHFFFAOYSA-N 294.141 3.615 0 50 CHAA Cc1cncc(N2CC[C@H](c3cccc4ccccc34)C2)n1 2325855985 XTVRQGQZJMONEC-INIZCTEOSA-N 289.382 3.932 0 50 CHAA Cc1cc(F)c(F)cc1C(=O)Nc1cccc(F)c1 53868 JKORNPDHTPAPDK-UHFFFAOYSA-N 265.234 3.665 0 50 CHAA O=C(NCc1ccccc1)c1cc2ccccc2s1 175453 ZBMXYFCVTCXGFP-UHFFFAOYSA-N 267.353 3.831 0 50 CHAA Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1 180609 XCUHWYYHTLENLP-UHFFFAOYSA-N 268.341 3.709 0 50 CHAA COc1ccc(C(=O)Oc2cccc3ccc(C)nc23)cc1 309892 UAHQXXAAYKFRNC-UHFFFAOYSA-N 293.322 3.771 0 50 CHAA COc1ccc(C=O)cc1COc1ccc(F)cc1Cl 373336 JQMALKLOYRVXJY-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA CCc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 441422 AIKJBRBXEPBNTL-DLBZAZTESA-N 265.356 3.991 0 50 CHAA O=C(Nc1ccccc1-c1ccccc1)C(F)(F)F 1229092 IVLXNKDWTNRZCT-UHFFFAOYSA-N 265.234 3.854 0 50 CHAA Cc1ccccc1-c1cc(N)n(-c2ccccc2F)n1 2532594 TVMMWDQPBKGDJJ-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA O=C(Nc1ncccn1)c1sc2ccccc2c1Cl 2765554 OTMBQRDBWCLPGT-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA O=C(Nc1ccon1)c1cccc(Oc2ccccc2)c1 6699625 PSOPUVKTBPAJFN-UHFFFAOYSA-N 280.283 3.719 0 50 CHAA Cc1nn(C)c(C)c1-c1ccnc(NC2CCCCCC2)n1 55060472 PNNSWFPGEORLOL-UHFFFAOYSA-N 299.422 3.629 0 50 CHAA O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCC2)cc1 10333737 QRFLESIRXUPKAP-UHFFFAOYSA-N 298.361 3.674 0 50 CHAA C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N[C@H]1CC[C@H](C)CC1 252515369 JBDXAQWWLGXLLM-IBEHDNSVSA-N 281.440 3.665 0 50 CHAA C[C@H](c1ccccc1)c1nccn1CCC1CCN(C)CC1 71765645 IXABWTGHUYUHMF-MRXNPFEDSA-N 297.446 3.767 0 50 CHAA Cc1cnc(C(=O)N(c2ccccc2F)C2CCCC2)cn1 335720377 IYZFVCFNUGAJFK-UHFFFAOYSA-N 299.349 3.514 0 50 CHAA CC(C)OCCn1cc(-c2ccc3ccccc3c2)nn1 82097340 HRVBCHFRUAGVTD-UHFFFAOYSA-N 281.359 3.523 0 50 CHAA Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1 200116424 YRSOXYVELWTHAE-AATRIKPKSA-N 263.296 3.816 0 50 CHAA Oc1cccc(C2CCN(CCCc3cccnc3)CC2)c1 252482902 DPZYUECNHYRTOP-UHFFFAOYSA-N 296.414 3.599 0 50 CHAA COc1ccc(F)cc1-c1nc(C)nc2ccsc12 1239718437 YKIZTWSJYOJCCP-UHFFFAOYSA-N 274.320 3.814 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)C2=Cc3ccccc3[C@@H]2C)o1 390832792 RFWWXQAKJBKANF-QWHCGFSZSA-N 281.355 3.966 0 50 CHAA Brc1ccc2ccc(Br)nc2c1 85210010 IDHADAAFHVDGIL-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro Cc1cccc(C)c1CC(=O)OCc1csc(Cl)n1 170617204 RPRRENCXZGGHEV-UHFFFAOYSA-N 295.791 3.699 0 50 CHAA Cc1cc2ccccc2nc1N1CCC([C@H]2CCOC2)CC1 680066785 VEGUYWDKNSPECU-KRWDZBQOSA-N 296.414 3.796 0 50 CHAA Cc1ccc2[nH]c(Cc3nc4ccc(C)cc4[nH]3)nc2c1 16348343 QQCCTVHPJCKWRA-UHFFFAOYSA-N 276.343 3.647 0 50 CHAA CCN1C(=O)S/C(=C/c2cccn2-c2ccccc2)C1=O 4687975 STHPTMBKKYQJOG-SDNWHVSQSA-N 298.367 3.534 0 50 CHAA CC(C)CNC(=O)Nc1c(Cl)cccc1Cl 396809 XFTACIKVHBHRCW-UHFFFAOYSA-N 261.152 3.771 0 50 CHAA Cc1ccc(COC(=O)c2cnn(CC(C)C)c2)cc1C 1875355665 DHKFDQJKYUMEHS-UHFFFAOYSA-N 286.375 3.513 0 50 CHAA CC1CCC(CNC(=O)NCC2CC3(CCC3)C2)CC1 1875336774 HHKAGNYBFOQKHR-UHFFFAOYSA-N 278.440 3.692 0 50 CHAA CCCNc1cc(C)nc2c(-c3ccccc3)cnn12 5533401 JILRXKCLGGBXFT-UHFFFAOYSA-N 266.348 3.527 0 50 CHAA O=Cc1ccc(OCc2ccccc2Br)cc1 107329 LNIYYHBOWYPIAC-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA COc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc1 119572 FFRRVSXREZDXES-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA Cc1ccccc1NC(=S)Nc1ccc(O)cc1 619314 UIWYMHMCKLYRSP-UHFFFAOYSA-N 258.346 3.510 0 50 CHAA Cc1cccc(C)c1OCCNC(=O)OCc1ccccc1 2171965 WCXAWMWEBWSZBK-UHFFFAOYSA-N 299.370 3.609 0 50 CHAA COc1ccccc1OCCCCN1CCC(C)CC1 2190776 RZNOKHNYXVKTKY-UHFFFAOYSA-N 277.408 3.586 0 50 CHAA CC[C@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1 6731957 PLPJTLDUEOMDMJ-INIZCTEOSA-N 299.370 3.585 0 50 CHAA COCC[C@@H](C)NCc1ccc(-c2cccc(F)c2C)o1 225392633 CLEIWPUEFFYQTR-GFCCVEGCSA-N 291.366 3.909 0 50 CHAA CCCN(Cc1cccnc1)Cc1cc(C(C)(C)C)[nH]n1 55325789 APGPFZKVYCSSKF-UHFFFAOYSA-N 286.423 3.514 0 50 CHAA Cc1c(Br)ccc(Br)c1F 63339586 DIHFJZRFCAKXCU-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA CCc1noc(C)c1NC(=O)N1C[C@H](C)[C@H]1c1ccccc1 120235603 UTKBNAYLYQRKPG-ZBEGNZNMSA-N 299.374 3.770 0 50 CHAA CC(=O)Nc1ccc(Oc2ccc(C(C)=O)cc2)cc1 197089645 VFBWDWVAAGJFCV-UHFFFAOYSA-N 269.300 3.640 0 50 CHAA CC(=O)c1c(F)ccc(Br)c1Br 263625018 WBKMVJMCWYYQMZ-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA Cc1nc(-c2ccc3sc(C)nc3c2)n(C(C)C)n1 670465562 VOGBQDFEPAKDQD-UHFFFAOYSA-N 272.377 3.753 0 50 CHAA CCCCn1nc(CC(C)C)nc1-c1oc(CC)nc1C 952968839 DTCFGXUCQVWBNO-UHFFFAOYSA-N 290.411 3.803 0 50 CHAA CC1(C)[C@H]2OCCC[C@H]2[C@H]1NCCc1c[nH]c2ccccc12 169992551 OFROQGZJFGOMIK-JQHSSLGASA-N 298.430 3.504 0 50 CHAA C[C@@H](C1CC1)N(C(=O)c1cnc(-c2ccccc2)o1)C1CC1 585125757 DVNDDKGTACHNPN-LBPRGKRZSA-N 296.370 3.745 0 50 CHAA CCN1CCC[C@@H](NCc2ccnc(C)c2)c2ccccc21 1616031403 MQJNDHMAELIFHI-GOSISDBHSA-N 295.430 3.841 0 50 CHAA Cn1c(NCc2ccccc2Cl)nc2ccccc21 530664 PBTQSNQMDKWLNT-UHFFFAOYSA-N 271.751 3.839 0 50 CHAA aggregator CN(CCCCCF)Cc1cccc2cnccc12 1529098335 ANSBMCYANJNSQB-UHFFFAOYSA-N 260.356 3.806 0 50 CHAA COc1cc(-c2nc3ccccc3s2)ccc1O 13111071 KRVBOHJNAFQFPW-UHFFFAOYSA-N 257.314 3.678 0 50 CHAA O=C(Nc1ccc(F)cc1)c1ccc(Cl)cc1F 15577112 YLZVRZOZZJWCHV-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA COc1ccc(NC(=S)Nc2ccccc2)cc1 18116055 JMKRMQGOPWYOGL-UHFFFAOYSA-N 258.346 3.504 0 50 CHAA in-vitro Cc1ccccc1NC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CO2 169363653 VEXFIHOUSZHFJY-QCSYZSNVSA-N 285.387 3.529 0 50 CHAA CN1CC[C@@H]2CN(Cc3ccc(-c4ccccc4)s3)C[C@@H]21 248138913 PNHQPSMIEYQPIR-WBVHZDCISA-N 298.455 3.551 0 50 CHAA COc1ccc2[nH]cc(CNCCc3ccccc3)c2c1 30714463 RPMBSELIDJQQMX-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA biogenic,in-vitro Cc1cc(Cl)ccc1OCCN1CCCCCC1 4978642 QRNHHXQEMRYQRP-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA CC(C)(C)OC(=O)n1cc(C2CC2)c2cccc(N)c21 1857782986 HHCXSGRIMQTHAM-UHFFFAOYSA-N 272.348 3.884 0 50 CHAA CCC(C)(C)c1csc([C@H]2CCCN2C(C)=O)n1 864368466 ODUHMHQKJVZFFL-LLVKDONJSA-N 266.410 3.514 0 50 CHAA Cc1cc(NC(=O)C2CC(C)(C)OC(C)(C)C2)cnc1C 1875276250 PAVLHGLJNTWBJO-UHFFFAOYSA-N 290.407 3.621 0 50 CHAA CCN1CC[C@@H](CNc2ccc3cccc(Cl)c3n2)C1 823104900 NVOFWRPPERUXOC-LBPRGKRZSA-N 289.810 3.642 0 50 CHAA Cc1cccc([C@@H](C)CN=c2cc[nH]c3cnccc23)c1 2325855317 SGDMGSQYVDSHHK-AWEZNQCLSA-N 277.371 3.576 0 50 CHAA Cc1ccccc1OCCn1cc(C=O)c2ccccc21 331574 VLODCKSYZHDUEN-UHFFFAOYSA-N 279.339 3.841 0 50 CHAA CC(=O)[C@H](Sc1ccccc1)C(=O)c1ccccc1 448897 ZTGXKGGOORUUBD-INIZCTEOSA-N 270.353 3.619 0 50 CHAA O=Cc1cn(-c2ccccc2F)nc1-c1ccc(F)cc1 732168 CPXRAIGPPQYQPH-UHFFFAOYSA-N 284.265 3.630 0 50 CHAA CCCCc1ccc(C(=O)Nc2ccccc2O)cc1 2023200 IKXKVFLYQGESHW-UHFFFAOYSA-N 269.344 3.987 0 50 CHAA CCOc1ccccc1OCCCNCc1ccccc1 2822631 BYFXERFODMGPTP-UHFFFAOYSA-N 285.387 3.644 0 50 CHAA CC[C@H](C)NCCOc1ccc(Cl)c(Cl)c1 2823891 YYLQGFRYJDWUEZ-VIFPVBQESA-N 262.180 3.760 0 50 CHAA O=C(CCN1CCCCCC1)Nc1ccc(Cl)cc1 4162953 NERUSDIYICYLPA-UHFFFAOYSA-N 280.799 3.545 0 50 CHAA CC[C@@H]1CCCCN1C(=O)/C(C)=C\c1ccccc1 4918379 AHIZHALHZLRDQL-OMACXJQVSA-N 257.377 3.881 0 50 CHAA Cc1c(O)ccc2c(=O)c(Oc3ccc(F)cc3)coc12 6556310 UWYRSSOEJKQRHU-UHFFFAOYSA-N 286.258 3.738 0 50 CHAA biogenic COc1cccc(NC(=O)c2cc(F)c(F)c(F)c2F)c1 6897999 CJSNEYJRMYDRJV-UHFFFAOYSA-N 299.223 3.504 0 50 CHAA CC[C@H](CO)N(CCCC(F)(F)F)Cc1ccsc1 55371444 QFTAONOKQYVESX-GFCCVEGCSA-N 295.370 3.664 0 50 CHAA OCCCCCn1ccc2ccc(Br)cc21 129356502 NDDUHSQULOUSJB-UHFFFAOYSA-N 282.181 3.566 0 50 CHAA CN(C)c1cccc(NC(=O)c2cc3ccccc3o2)c1 291958 ZFGXKWCTPCMIGL-UHFFFAOYSA-N 280.327 3.751 0 50 CHAA COc1cccc(OC)c1-c1cccc(-c2nnc(C)o2)c1 32507752 OHHIUVJFZMIQQA-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA C[C@@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O 1303752 PDRGHUMCVRDZLQ-FUHWJXTLSA-N 266.340 3.944 0 50 CHAA biogenic CC(C)c1ncsc1C(=O)N1CC(C)(C)[C@@H]1C1CC1 336293439 PQVNTJHJVSJRCU-ZDUSSCGKSA-N 278.421 3.527 0 50 CHAA CN(Cc1cccc2cccnc12)C[C@@H]1CCOC(C)(C)C1 216013442 PLTYVQDQPGHEBV-OAHLLOKOSA-N 298.430 3.872 0 50 CHAA Cc1nc2sccn2c1-c1nc(C2CC2)cs1 176375546 IIFFJQAULZIFEI-UHFFFAOYSA-N 261.375 3.705 0 50 CHAA CCCc1nc(C)cc(-c2ccccc2OCC)n1 426727531 SBYLTNURAFPTGV-UHFFFAOYSA-N 256.349 3.803 0 50 CHAA FC(F)(F)C(F)(F)Oc1cccc(Br)c1 146489355 NTLDIVRYEZEFTO-UHFFFAOYSA-N 291.013 3.983 0 50 CHAA C[C@@H](SCCC(=O)OC(C)(C)C)c1cccnc1 239637139 BJBUCCIPBWLLAI-LLVKDONJSA-N 267.394 3.608 0 50 CHAA CCC[C@H](O)c1ccc(-c2ccc(OC)nc2)cc1 96138534 GEUWHCMZOCLWHA-HNNXBMFYSA-N 257.333 3.591 0 50 CHAA Cc1ccc2ccccc2c1NC(=O)NC[C@@H]1CCCOC1 95507490 RCDGHKDPQSTRFJ-AWEZNQCLSA-N 298.386 3.696 0 50 CHAA Cc1cc(Cl)c(Cl)c(Br)c1N 242495143 FWKRERQLWUHRDK-UHFFFAOYSA-N 254.942 3.647 0 50 CHAA CC[C@H]1COCCN1C(=O)CC1CCC(C(C)(C)C)CC1 622375634 JURYPRIFNQSASV-GPANFISMSA-N 295.467 3.866 0 50 CHAA Cc1cc(Cl)ccc1OCCCNC(C)(C)C 2932732 SOQMTBGUNRBVOQ-UHFFFAOYSA-N 255.789 3.805 0 50 CHAA Cc1cccc(Cl)c1C(=O)Nc1cnn(C(C)C)c1 563677839 JLKBWPOEBRWBDZ-UHFFFAOYSA-N 277.755 3.678 0 50 CHAA CC(C)[C@H](NCc1cccc(-c2ccccc2)c1)C(=O)O 170090845 SWNWYRCXQSWZCN-KRWDZBQOSA-N 283.371 3.552 0 50 CHAA C[C@H](c1cccnc1)N(C)Cc1cnc(C2CCC2)s1 170594873 XKSNJDRGTFXJID-GFCCVEGCSA-N 287.432 3.999 0 50 CHAA CCc1c(NCc2coc(C)n2)cnn1-c1ccccc1C 573575955 GTSFVJWCVOLPDP-UHFFFAOYSA-N 296.374 3.652 0 50 CHAA Cc1ccc(OCC(=O)NC2CCCCCC2)c(C)c1 307583 KAQZOKBJMUIJAD-UHFFFAOYSA-N 275.392 3.521 0 50 CHAA CC[C@@]12C[C@@H]1CN(C(=O)c1c(-c3ccccc3)noc1C)C2 1772815351 HXYCMWIOLQGFBS-KDOFPFPSSA-N 296.370 3.522 0 50 CHAA O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]1c1ccccc1 1775974948 AFDCLEVNIRQHSK-RDGPPVDQSA-N 291.394 3.710 0 50 CHAA Fc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1 19300568 XRGMJPZNCWYTRL-MRXNPFEDSA-N 266.319 3.542 0 50 CHAA biogenic COc1ccccc1O[C@H](C)C(=O)Nc1ccc(C)c(C)c1 315501 SHBYKMCHCNTZFP-CQSZACIVSA-N 299.370 3.718 0 50 CHAA COc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 562774 SCICITJXDOPKGE-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA Cc1ccc(C)c(CNc2ccc3cn[nH]c3c2)c1 6667604 DRQNAOFDPZJTGL-UHFFFAOYSA-N 251.333 3.792 0 50 CHAA CC(C)(C)NC(=O)Nc1ccc(Cl)cc1Cl 6728991 NVNAURCZHKYROM-UHFFFAOYSA-N 261.152 3.913 0 50 CHAA CC1(C)C[C@H](c2ccccc2)CN1C(=O)[C@@]12C[C@@H](F)[C@@H]1C2 1875396557 MPSYFNZWYADSHE-AFIMGQEJSA-N 287.378 3.529 0 50 CHAA O=C1NCc2ccc(NCCCCc3ccccc3)cc2N1 1776003334 JUNAPIDZTARBLY-UHFFFAOYSA-N 295.386 3.757 0 50 CHAA O=C(Nc1ccccc1F)c1cc2ccccc2o1 133056 JAWXPNIIQDGISE-UHFFFAOYSA-N 255.248 3.824 0 50 CHAA Cc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O 140641 CEQHOPZYRCRTMN-UHFFFAOYSA-N 268.360 3.644 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(Cl)cc1 383505 ZYCAHGLNWQHDLN-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C)c(F)c2)cc1 440220 HFTYJKPGSTZFAI-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA CCC[C@@H](C)C(=O)Nc1cc(OC)c(Cl)cc1OC 455601 UHDFJTGUWFNEND-SECBINFHSA-N 285.771 3.732 0 50 CHAA O=C(Nc1ccccc1)N1N=CC[C@H]1c1ccccc1 551316 OPPQJMOJMXRLBQ-HNNXBMFYSA-N 265.316 3.651 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(F)cc2F)c(C)c1 612261 TVKLLDDVGJAVAH-UHFFFAOYSA-N 292.285 3.926 0 50 CHAA c1ccc(C(Nc2nccs2)Nc2nccs2)cc1 1572855 GMINQFJXPAFTMO-UHFFFAOYSA-N 288.401 3.822 0 50 CHAA CCCCN(CCCC)C(=S)NC(=O)C1CCCCC1 2999248 BTCDNQZLRFDSPG-UHFFFAOYSA-N 298.496 3.870 0 50 CHAA Cc1ccc(C(=O)NCc2cccc(Cl)c2)s1 3451675 WNOSNUDYFKMXDU-UHFFFAOYSA-N 265.765 3.640 0 50 CHAA CCOc1ccc(Cl)cc1CSc1nc(CC)n[nH]1 4313012 RMQSGLCHRNUGNT-UHFFFAOYSA-N 297.811 3.712 0 50 CHAA CCOc1cc(C(=O)O)ccc1OCc1ccc(C)cc1 4856936 ACAWBINAMCTOLD-UHFFFAOYSA-N 286.327 3.671 0 50 CHAA Cc1nnc(SCC(=O)c2cc3ccccc3o2)s1 7193191 RDEXUEYBBWKDFC-UHFFFAOYSA-N 290.369 3.568 0 50 CHAA C[C@H]1CN(CCCCSc2ccccc2)C[C@H](C)O1 20639470 PBXPZYNSLFKSLY-GJZGRUSLSA-N 279.449 3.668 0 50 CHAA CNC(=O)c1cc(-c2c(F)cccc2OC)ccc1Cl 67784044 STFPYPVOZCQEQM-UHFFFAOYSA-N 293.725 3.514 0 50 CHAA CC(=O)O[C@@H](c1ccccc1)C(Cl)(Cl)Cl 1645024 JKRWZLOCPLZZEI-VIFPVBQESA-N 267.539 3.661 0 50 CHAA biogenic Cc1cc(C)nc(N[C@@H](CC(C)C)c2cccnc2)n1 65505340 MCEATBZOHBVHSW-HNNXBMFYSA-N 270.380 3.688 0 50 CHAA CCc1nnc(CN2C[C@@H]3CCCC[C@]32c2ccccc2)o1 230111447 PFQZGNVAZMMRLA-YJBOKZPZSA-N 297.402 3.533 0 50 CHAA O=C(O)C[C@H](c1cccc2ccccc12)n1cccc1 6942847 WPHZWPLPYKHTTE-MRXNPFEDSA-N 265.312 3.705 0 50 CHAA O=C(O)[C@H](Cc1ccc(O)cc1)c1cccc2ccccc12 71772156 ZKRUCPOTLVEBGO-GOSISDBHSA-N 292.334 3.956 0 50 CHAA CCc1nc(NCc2ccco2)c2cc(C)sc2n1 41090663 AWHDMQDZAFAIEV-UHFFFAOYSA-N 273.361 3.767 0 50 CHAA CC[C@H](CN)Cc1cccc(-c2cc(F)ccc2CO)c1 629732160 LWUVMWMNCAGISR-ZDUSSCGKSA-N 287.378 3.512 0 50 CHAA Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NCc1ccncc1 82504977 IWGRUROCEWJTBP-INIZCTEOSA-N 282.387 3.782 0 50 CHAA C[C@@H](c1nccs1)S(=O)(=O)CC1(C)CCCCC1 1615553183 UULGYMPNRSWRFW-NSHDSACASA-N 287.450 3.589 0 50 CHAA CC[C@H]1CCCCN1C(=O)Nc1cccc(F)c1 6698891 CWVYOAHALVXIOG-ZDUSSCGKSA-N 250.317 3.622 0 50 CHAA Cc1cnc(NC(=O)[C@@H](C)Oc2ccccc2Cl)s1 13330302 QLPMKKMVGXXOKB-SECBINFHSA-N 296.779 3.511 0 50 CHAA CCOc1ccc(Br)cc1Br 13450785 RUJWQUSDHUJXRD-UHFFFAOYSA-N 279.959 3.610 0 50 CHAA CCN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1 13940352 VQUZMEVMJDTHHJ-UHFFFAOYSA-N 285.387 3.726 0 50 CHAA O=c1cc(-c2ccccc2)nc(SCc2ccccc2)[nH]1 18284418 WRDMBAGAWMSBHV-UHFFFAOYSA-N 294.379 3.729 0 50 CHAA Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1Cc2ccccc2[C@@H]1C 335937463 ZLCOPGXWSOZXME-RISCZKNCSA-N 297.402 3.624 0 50 CHAA O=C(NCCc1ccc(Cl)cc1)C1CCCCC1 409043 HQUSSAZMHZVTAV-UHFFFAOYSA-N 265.784 3.579 0 50 CHAA c1ccc2c(N3CCCCC3)nc(N3CCCCC3)nc2c1 204123 FBLIPIFFUYCEGY-UHFFFAOYSA-N 296.418 3.610 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2CC)cc1 227793 HOTIWQXGMGOKIG-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA CCC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1 285366 HXZDSTWVFRFVSU-UHFFFAOYSA-N 268.312 3.807 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2ccc(C)s2)cc1 372391 UOERGYKEPHIMQN-NSHDSACASA-N 275.373 3.556 0 50 CHAA Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 407559 GNXJHAHAWMYUOE-HNNXBMFYSA-N 267.372 3.746 0 50 CHAA Cc1cc(O)c(C(=O)Cc2ccccc2)cc1Cl 1081528 GUOVVAMSUAANAZ-UHFFFAOYSA-N 260.720 3.779 0 50 CHAA O=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1F 1388068 DCDRFJYNISERRW-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA FC(F)=C(F)Oc1ccc(Br)cc1 2525310 KGNLXBIRBHMRHB-UHFFFAOYSA-N 253.017 3.863 0 50 CHAA Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C 2529900 DDLQAOJQQSJPIH-UHFFFAOYSA-N 272.188 3.616 0 50 CHAA CCc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1 4855832 MRQLMGOFNTZVEO-UHFFFAOYSA-N 297.383 3.814 0 50 CHAA CC(C)COc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1 6468215 LOPBIKRBHXRJLT-CQSZACIVSA-N 275.392 3.594 0 50 CHAA COc1ccccc1-c1nc(-c2ccc(F)cc2)no1 6703442 YWMZLPUFIRCWAU-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA CCCCCOc1ccc(Br)cc1C(=O)O 6778198 YYEDWMFBBMTXFJ-UHFFFAOYSA-N 287.153 3.716 0 50 CHAA FC(F)[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ccnn21 2784752 OEFKRFDOUVYBDN-WDEREUQCSA-N 283.709 3.900 0 50 CHAA CCCn1ncc(CN2CCCC[C@H]2c2cccnc2)c1C 215196434 BWJDZGFURVAMBG-SFHVURJKSA-N 298.434 3.724 0 50 CHAA CC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1 38804900 DEEVITBIJFESEP-UHFFFAOYSA-N 263.124 3.735 0 50 CHAA CC(C)OCCC(=O)N1CC2(CCC2)[C@H]1c1ccccc1 294240579 QWWJPNIFTIUDRT-QGZVFWFLSA-N 287.403 3.555 0 50 CHAA COc1ccccc1[C@@H](C)Nc1nccc(C(F)(F)F)n1 298147596 DFPDKCLCRKEGAE-SECBINFHSA-N 297.280 3.677 0 50 CHAA CC(=O)c1ccc(Cl)c(Cl)c1OC(F)F 263625071 WMHBGRRXSYGHAI-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA Cc1cnc(N[C@H](c2cccc(F)c2)c2ccccn2)nc1 301850376 ABNPKEJKYTUVBO-MRXNPFEDSA-N 294.333 3.521 0 50 CHAA CC(C)c1ccc(C(=O)NCc2ccccc2)cc1 475783 ZNUYJGXLVGIPMH-UHFFFAOYSA-N 253.345 3.740 0 50 CHAA O=C(c1ccncc1)N1CCC[C@H](CCc2ccccc2)C1 12054642 YBYJUUNJQGOJEZ-QGZVFWFLSA-N 294.398 3.567 0 50 CHAA O[C@](c1ccccc1)(c1ccncc1)C1CCCCC1 15781945 RBUHFRYWXLKAPF-SFHVURJKSA-N 267.372 3.898 0 50 CHAA O=C(Nc1ccccc1Cl)c1ccc(F)c(F)c1 16648354 VRTWDISKGJTVNH-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA C[C@H]1CCCC[C@@H]1NC1CCN(Cc2ccccc2)CC1 4989535 RBOBTSNPUDJFPQ-LPHOPBHVSA-N 286.463 3.819 0 50 CHAA O[C@H](c1ccc(Br)cc1)c1cccc(F)c1 37464419 DYEJGILJRSUTDH-CYBMUJFWSA-N 281.124 3.670 0 50 CHAA in-vitro COC[C@@H](NC1(C(C)C)CC1)c1ccc2[nH]ccc2c1 2325803347 BJXSZAPJVSSSGG-MRXNPFEDSA-N 272.392 3.634 0 50 CHAA CCc1ccccc1-c1ccc(Cn2cc(CO)cn2)cc1 2325843870 SEHUZSXXKKJVQE-UHFFFAOYSA-N 292.382 3.653 0 50 CHAA Cc1cc(-c2ccc(Cn3cc(CO)cn3)cc2)ccc1F 2325844021 WPTDMIUJRVQYLJ-UHFFFAOYSA-N 296.345 3.538 0 50 CHAA O=C(Nc1cnc2ccccc2c1)c1cccc(F)c1 31413 RLHSCSHOVAEBEG-UHFFFAOYSA-N 266.275 3.626 0 50 CHAA Nc1nnc(SCc2cc(Cl)ccc2Cl)s1 88134 YAEYKSSQBUZEDV-UHFFFAOYSA-N 292.216 3.719 0 50 CHAA CC(C)N(C(=O)Nc1ccccc1Cl)C(C)C 396318 RIIDSSDXCJINLM-UHFFFAOYSA-N 254.761 3.991 0 50 CHAA Cc1ccc(NC(=O)c2cc(C(C)C)on2)cc1C 3908833 SXCKRQQNXDYUGK-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1c(C)coc1C 4838180 HKACFLMXHZFJIN-ZDUSSCGKSA-N 288.372 3.656 0 50 CHAA O=C(N1CCCCCC1)C12CC3CC(CC(C3)C1)C2 4990343 XICGPKIYVIIEFX-UHFFFAOYSA-N 261.409 3.605 0 50 CHAA C[C@H](c1ccc(-c2ccnc(N)c2)cc1)N1CCCCC1 65465272 VHHNYXIJMRKBJG-CQSZACIVSA-N 281.403 3.878 0 50 CHAA Oc1cc(-c2csc3ccccc23)cc2c1OCCNC2 67589080 GIKOLCXSCRAGJC-UHFFFAOYSA-N 297.379 3.756 0 50 CHAA O[C@@H]1CCCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C1 23280075 CLTYSGARAHLXKA-CQSZACIVSA-N 291.778 3.557 0 50 CHAA Cc1ccc2[nH]c(C(=O)N(C)[C@H](C)c3ccon3)c(C)c2c1 67672907 IRZGKZXJRLOZFT-GFCCVEGCSA-N 297.358 3.606 0 50 CHAA COc1ccc(CN(C)CC[C@H]2CCCCO2)cc1Cl 215457166 NGASUFCSKDZLKY-CQSZACIVSA-N 297.826 3.740 0 50 CHAA Cc1nc2ccc(NC(=O)C3CCCCCC3)cc2[nH]1 338383605 GAWZROKODXEYMM-UHFFFAOYSA-N 271.364 3.780 0 50 CHAA c1cc(-c2nccn2-c2ccc3scnc3c2)ccn1 71498492 MFYLRWQBOGGYSP-UHFFFAOYSA-N 278.340 3.544 0 50 CHAA Fc1ccc2ncc(Cl)c(Br)c2c1 41702616 SQXCYHQHKQKMGS-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA FC(F)(F)c1ccnc(CCCc2cccnc2)c1 91643832 XOZYMOZLDPBVCE-UHFFFAOYSA-N 266.266 3.671 0 50 CHAA CC1(C)CCCC[C@H]1NC(=O)NCc1ccc(Cl)cn1 180935486 IGBOIMAZVGSLHB-CYBMUJFWSA-N 295.814 3.503 0 50 CHAA CO[C@H](C)c1ccc(-c2cccc(CNC(C)=O)c2)cc1 96137489 ZLUYOHDZWCYYDT-CYBMUJFWSA-N 283.371 3.697 0 50 CHAA C[C@]12[C@H]3[C@H]4[C@H]5[C@H]6[C@H]3[C@@H]3[C@H]1[C@@H]1[C@H]7C[C@H]8[C@H]([C@@H]5C[C@@H]4[C@H]72)[C@@]6(C)[C@@H]3[C@H]81 253595581 GIOLPCYFILVKLC-OBZBBWCTSA-N 290.450 3.774 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC(=O)[C@]45C[C@H]4CC[C@@]35C)[C@H]1CCC2=O 257345526 ABXKYAJHLPGJLD-LYIFSASXSA-N 286.415 3.777 0 50 CHAA Cc1ncc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cn1 952872206 KQOGAMAXTOAYRN-LBPRGKRZSA-N 297.402 3.574 0 50 CHAA COc1ccc(CNc2ccc(C)c(C)c2)cc1OC 183593 YYOONJRTGSVRSH-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA O=C(Cn1ccc2ccccc21)Nc1ccccc1Cl 581153 FLUZYGNIKGUWSP-UHFFFAOYSA-N 284.746 3.933 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(F)c2)c(F)c1F 5060153 RHDNUXAAQMFLGX-UHFFFAOYSA-N 265.234 3.665 0 50 CHAA Cc1ccc(COc2ccc(/C=C/C(=O)O)cc2)cc1 5794264 ZOWBWOIRBZVAHK-DHZHZOJOSA-N 268.312 3.672 0 50 CHAA Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1 5224913 LJROKJGQSPMTKB-UHFFFAOYSA-N 277.323 3.673 0 50 CHAA biogenic,in-vitro CC(C)CN(CC(C)C)C(=S)Nc1ccccc1 5453885 JZLRCXAGPTUZSL-UHFFFAOYSA-N 264.438 3.997 0 50 CHAA CCc1ccc(NC(=O)Cn2c(C)nc3ccccc32)cc1 5509823 TUDGSXMJEZFRFB-UHFFFAOYSA-N 293.370 3.546 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2cccc(F)c2)cc1C 13328775 XHJZMGLMJKOYDY-ZDUSSCGKSA-N 271.335 3.934 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1 16552496 KBZRAXWEBITPRN-GJZGRUSLSA-N 283.371 3.640 0 50 CHAA CCOP(=O)(Cc1cc(F)ccc1F)OCC 167209681 XOCUKRWGXXYSJL-UHFFFAOYSA-N 264.208 3.731 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 2534659 IUEHZBNNNDWSIJ-VMPITWQZSA-N 295.338 3.684 0 50 CHAA N[C@@H]1CCC[C@H](n2ccnc2-c2ccc3ncccc3c2)C1 1857693304 QPNAIPQVDIGGNQ-CVEARBPZSA-N 292.386 3.541 0 50 CHAA COc1cc(C=O)ccc1OCc1cccc(Cl)c1 151802 ZKWDJZYQDNHQDH-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro COc1cccc(C=O)c1OCc1cccc(Cl)c1 151839 RNINKNNHHKSNBN-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(C(=O)O)s1 114330690 BOVWWZSFTTXBDQ-VIFPVBQESA-N 297.376 3.518 0 50 CHAA c1cc2c3c(c1)ccc[n+]3[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 253588845 VUOCVZUFMDANSE-RKLWJJNISA-N 254.378 3.573 0 50 CHAA Cc1cc(Oc2ccc(NC(=O)C3CCCC3)cc2)n[nH]1 162518173 CDXRERNZTRNSEO-UHFFFAOYSA-N 285.347 3.639 0 50 CHAA Cc1ccc(CN(c2nc(C(F)F)co2)C2CC2)o1 1775998802 KEOSYLKAEHDMGF-UHFFFAOYSA-N 268.263 3.683 0 50 CHAA Oc1cc(F)c(-c2ncnc3sccc23)cc1Cl 1245667678 HBPUQPHPKFUOOJ-UHFFFAOYSA-N 280.711 3.856 0 50 CHAA CC(C)(C)c1ccc(C2=CSC3=NCCN23)cc1 42074 JYQXRBUBZOMXJX-UHFFFAOYSA-N 258.390 3.701 0 50 CHAA Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1 114228 LTSQSXLNOUAASC-UHFFFAOYSA-N 287.725 3.914 0 50 CHAA O=C(NC1C2CC3CC(C2)CC1C3)c1cccc(Cl)c1 258035 GMRKTNOBTJTZEP-UHFFFAOYSA-N 289.806 3.895 0 50 CHAA O=C(NCc1ccc(Cl)cc1)c1ccccc1Cl 395821 NYMXRCCHQVWRJT-UHFFFAOYSA-N 280.154 3.923 0 50 CHAA CC1(C)C(C(=O)Nc2ccccc2Cl)C1(C)C 409447 WASQGHBZOXNLGE-UHFFFAOYSA-N 251.757 3.961 0 50 CHAA Cc1cc(C(=O)N[C@H]2CCCc3ccccc32)cs1 1052153 PPXVJMFRFVDZHB-HNNXBMFYSA-N 271.385 3.864 0 50 CHAA ClC(Cl)(Cl)c1ccn(-c2ccccc2)n1 1669284 PDEMFAXJHHSQET-UHFFFAOYSA-N 261.539 3.699 0 50 CHAA Cc1ccc(F)cc1NC(=O)Cc1ccc(Cl)cc1 3566380 UWAKPWRVYRHQNW-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA NCc1nc(-c2ccc(Cl)cc2Cl)cs1 3709646 SLZFKBZHWPHQHL-UHFFFAOYSA-N 259.161 3.576 0 50 CHAA CC1(C)C(c2cccs2)=N[C@@H](c2ccccc2)N1O 4339135 BYBIZRSWXIIGTB-CQSZACIVSA-N 272.373 3.719 0 50 CHAA Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1 4788378 QRVRLDSYOGTBSX-UHFFFAOYSA-N 265.356 3.978 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)Nc2nccc(C)n2)cc1 6731377 NXWZLUDEIGNFJC-NSHDSACASA-N 284.363 3.943 0 50 CHAA C[C@H](NC(=O)Nc1cccc2ccccc12)[C@H]1CCCO1 6731746 AECSJCCSYOZRGK-BLLLJJGKSA-N 284.359 3.529 0 50 CHAA COc1ccc(-c2ccncc2)cc1CNC1CCCC1 67893993 AQDNEZFJYBMBGW-UHFFFAOYSA-N 282.387 3.789 0 50 CHAA CSC[C@H]1CCCN(c2nc(C)c3ccccc3n2)C1 603388947 UXPYQBRTMKTFGR-ZDUSSCGKSA-N 287.432 3.518 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(F)c2F)s1 71778701 HGYMIYCABHPTFT-UHFFFAOYSA-N 253.273 3.587 0 50 CHAA Cc1cccc2[nH]c(C3CCN(c4ccncc4)CC3)nc12 77472046 HSENBHBUDVUQOX-UHFFFAOYSA-N 292.386 3.650 0 50 CHAA CN(C)CC(C)(C)CNc1cccc2ccccc12 71771267 KLRGKMJCZIGJHR-UHFFFAOYSA-N 256.393 3.840 0 50 CHAA CCOC(=O)[C@@]1(CC)CCCCCCCCC1=O 45027646 HFNYSHDNNDVJHC-HNNXBMFYSA-N 254.370 3.649 0 50 CHAA CN(Cc1cccc2ccccc12)C(=O)[C@@H]1CC1(C)C 502029757 FHOQGPKETPFZHT-INIZCTEOSA-N 267.372 3.844 0 50 CHAA COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12 254679959 TXQRANBDSQOWKX-QQCJEOGWSA-N 282.383 3.699 0 50 CHAA CC(C)(C)c1nccc(Oc2ccc(-n3cccn3)cc2)n1 301585684 OWMFMXNDRCVJOI-UHFFFAOYSA-N 294.358 3.752 0 50 CHAA FC(F)(F)c1ccc(NCc2cc3n(n2)CCCC3)cc1 650112413 SLYOSPIBAMAMGS-UHFFFAOYSA-N 295.308 3.850 0 50 CHAA CCn1ncc(C)c1NC(=O)N[C@@H]1CCC(C)(C)C[C@H]1C 667813263 JUXAVYHXAZKJTJ-DGCLKSJQSA-N 292.427 3.548 0 50 CHAA CCO[C@H](C)c1ccc(-c2csc(C(N)=O)c2)cc1 1506422692 BZCBKXKISWRNBX-SNVBAGLBSA-N 275.373 3.612 0 50 CHAA O=C(c1cccc(Br)c1)c1cccs1 4779403 RQQDVYVFIYKWNT-UHFFFAOYSA-N 267.147 3.742 0 50 CHAA in-vitro Cc1ccccc1CS(=O)(=O)Nc1cccc(Cl)c1 16578580 BKRCZZDFZXPWBD-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA CO[C@@H]([C@H]1CCCCC1=O)C1([Si](C)(C)C)CC1 169829551 GMDYHIXLGVANRC-AAEUAGOBSA-N 254.446 3.633 0 50 CHAA O=C(NCCn1ccc2ccccc21)[C@H]1CC[C@@H]2CCC[C@@H]21 1857713786 NUFONKHSBDNCPL-XIRDDKMYSA-N 296.414 3.584 0 50 CHAA CC(C)Oc1ccc(CNCc2cccc3[nH]ccc23)cn1 236788065 QKDHCHDATQDJQE-UHFFFAOYSA-N 295.386 3.640 0 50 CHAA C(=C/c1ccccc1)\CN1CCN(Cc2ccccc2)CC1 19823439 YWXKCOCOLZXNMU-KPKJPENVSA-N 292.426 3.518 0 50 CHAA Clc1ccncc1CN1CCC2(CCCC2)C1 825601661 QPEJBOWENUBJBV-UHFFFAOYSA-N 250.773 3.501 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(C)c(Cl)c2)cc1 271887 IAYIWTNYMMLPCQ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CCOc1ccc(OC(=O)c2cccc(C)c2)cc1 295375 GBUXBODBMPJNNJ-UHFFFAOYSA-N 256.301 3.613 0 50 CHAA C[C@@H](O)c1nc2ccccc2n1Cc1ccccc1Cl 316850 OMWUTNBNZBOBHS-LLVKDONJSA-N 286.762 3.791 0 50 CHAA Cc1ccc([C@@]23CCCN2c2ccccc2C(=O)N3)c(C)c1 398950 WQEIGCARKMFJHC-LJQANCHMSA-N 292.382 3.500 0 50 CHAA O=C(Nc1ccc(C2CCCCC2)cc1)c1cnccn1 418319 ITBDHVOHQMXCCD-UHFFFAOYSA-N 281.359 3.777 0 50 CHAA CCSc1ccccc1C(=O)NCCc1ccccc1 610966 JJIJAJOTBUUNDK-UHFFFAOYSA-N 285.412 3.771 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(-c3cnco3)cc2)o1 133310072 UDHKCDYLBQVYAW-UHFFFAOYSA-N 282.299 3.749 0 50 CHAA CC(C)(C)c1cccc(OCc2ccc3c(n2)NCC3)c1 2356143136 WFOOHNHJXFFEGB-UHFFFAOYSA-N 282.387 3.926 0 50 CHAA C[C@@]12CC3CC(NCc4cccnc4)(C1)C[C@](C)(C3)C2 4897505 YIVMSNQMFCYNQE-ZTOOSOLZSA-N 270.420 3.920 0 50 CHAA COc1ccc(C)cc1NC(=O)N[C@@H]1CCCC[C@@H]1C 6741788 MMUGAEWLCJIEHG-QWHCGFSZSA-N 276.380 3.704 0 50 CHAA COc1cccc(-c2cccc(CNC3CC3)c2)c1OC 67713925 VRTHOMTYBBIDHH-UHFFFAOYSA-N 283.371 3.623 0 50 CHAA Cc1c(Br)cc(Cl)c(N)c1Br 71792225 SWQQKGVCPFESCT-UHFFFAOYSA-N 299.393 3.756 0 50 CHAA Fc1ccc([C@@H]2CCCN2Cc2nccs2)cc1 216179430 FJOMPYNCOZKYAI-ZDUSSCGKSA-N 262.353 3.619 0 50 CHAA c1cn(CCCCN2CCCCCC2)c(-c2ccoc2)n1 72149793 ZPYDBQYXPDWXTC-UHFFFAOYSA-N 287.407 3.799 0 50 CHAA COc1ccc2sc(C(=O)N3CCC[C@H]3C)c(C)c2c1 173128235 QPUVZBZOZGBPGC-SNVBAGLBSA-N 289.400 3.843 0 50 CHAA CC[C@@H](Nc1cc(C(C)C)nc2ccnn12)c1cccnc1 72172742 BLTKJNFUURJYGR-CQSZACIVSA-N 295.390 3.811 0 50 CHAA Cc1cccnc1C[C@H](C)N(C)Cc1cc(C(C)C)on1 243932502 BWEDWQSDQSANGY-AWEZNQCLSA-N 287.407 3.564 0 50 CHAA Cc1cnc(CN2CCCC[C@H]2c2ccccn2)c(C)c1O 253537186 AMUIKTDAKWFELN-KRWDZBQOSA-N 297.402 3.526 0 50 CHAA COc1ccc(-c2cccc(C(=O)O)c2C)c(C)c1 65350716 KKZFCRYYCBTJAE-UHFFFAOYSA-N 256.301 3.677 0 50 CHAA in-vitro COC[C@H](C)S[C@H](C)c1nc2ccccc2o1 170592868 CUWLIAJJXLZKCR-VHSXEESVSA-N 251.351 3.657 0 50 CHAA CCc1noc(NC(=O)[C@@H](CC)c2ccccc2)c1C 1529119410 HABCQKIZOCLPEB-ZDUSSCGKSA-N 272.348 3.678 0 50 CHAA c1ccc2c([C@@H](c3ccncc3)N3CCCC3)c[nH]c2c1 1775970879 KGHMOFKMUCLXJG-GOSISDBHSA-N 277.371 3.748 0 50 CHAA CCCCCOc1ccc(CN2CCOCC2)cc1Cl 19287525 JQGJGTZXBCSRMG-UHFFFAOYSA-N 297.826 3.741 0 50 CHAA Oc1ccccc1C(c1ccccn1)c1ccccc1O 1857775456 LWGGTLYPMKAJHV-UHFFFAOYSA-N 277.323 3.673 0 50 CHAA CCc1ccc(NCCC(=O)c2ccc(C)o2)cc1 47321 AAWFMKSXDZXGRE-UHFFFAOYSA-N 257.333 3.835 0 50 CHAA Cc1ccc(NC(=O)CCOc2ccccc2)c(C)c1 133013 HHQIDSXSZWBSCQ-UHFFFAOYSA-N 269.344 3.711 0 50 CHAA CN(Cc1ccccc1)Cc1c[nH]c2ccccc12 205714 HDZOBZVWWSWEGP-UHFFFAOYSA-N 250.345 3.800 0 50 CHAA CCC[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 383584 YZFKJEOWLYSGIP-MRVPVSSYSA-N 260.164 3.912 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)OC1CCCC1 400350 CVQXDVGDWCLOHZ-UHFFFAOYSA-N 257.692 3.970 0 50 CHAA COc1cc(Cl)ccc1NC(=O)Nc1ccccc1O 400419 IYODSFWRYWPVSR-UHFFFAOYSA-N 292.722 3.698 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 461434 FCIPZMSIATZNGQ-KRWDZBQOSA-N 298.386 3.549 0 50 CHAA Cc1ccc(O)c(NC(=O)c2ccc(Cl)cc2)c1 1016989 GFSUNYTXIFGVDY-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA C[C@@H](NC(=O)c1cc2c(s1)CCCC2)C(C)(C)C 1055775 OBDMRBLHXRKZJR-SNVBAGLBSA-N 265.422 3.791 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 1807966 UWAVPEWURXIZKS-UHFFFAOYSA-N 297.354 3.814 0 50 CHAA S=c1nc2c(n[nH]1)c1ccccc1n2Cc1ccccc1 3109992 CMWAFGJNLNZSMR-UHFFFAOYSA-N 292.367 3.690 0 50 CHAA COc1ccccc1CCN[C@@H](C)CCc1ccccc1 4989428 MZJVROWQWQSLFB-INIZCTEOSA-N 283.415 3.849 0 50 CHAA CCc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1 8273729 HHLMSPDXTSMRFX-UHFFFAOYSA-N 297.354 3.549 0 50 CHAA CCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 8767887 IXDPOQYOWLPASY-UHFFFAOYSA-N 296.783 3.788 0 50 CHAA COc1cccc(CCn2ccnc2-c2cccc(O)c2)c1 67789189 UXYDREDFENRHBC-UHFFFAOYSA-N 294.354 3.507 0 50 CHAA CC1=C[C@H](C)C2(COC3(CCCC3)OC2)[C@H](C)C1 439665 CVRCHHRUSASDOO-UONOGXRCSA-N 250.382 3.912 0 50 CHAA biogenic CCOC(=O)c1ccc(-c2ccc(OC)cc2)s1 2385704 YUXBXDQIEMWBMS-UHFFFAOYSA-N 262.330 3.600 0 50 CHAA N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 3861799 AFAIELJLZYUNPW-UHFFFAOYSA-N 287.366 3.799 0 50 CHAA biogenic,in-man C1=CC[C@H](CN2CCCC[C@@H]2c2cccnc2)CC1 4008085 CIBSHJVEIGZLPS-DOTOQJQBSA-N 256.393 3.965 0 50 CHAA Nc1cccc(-c2noc(-c3ccccc3Cl)n2)c1 35697089 ODCLPELOSNERSG-UHFFFAOYSA-N 271.707 3.639 0 50 CHAA c1ccc2c(-c3nccn3CC[C@H]3CCOC3)ccnc2c1 77285067 GBGXQUFHBJMAPS-AWEZNQCLSA-N 293.370 3.525 0 50 CHAA Cc1cc2nnc(-c3ccncc3)n2c2cc(Cl)ccc12 32576239 VTRUBEBCUWAMGJ-UHFFFAOYSA-N 294.745 3.906 0 50 CHAA CC1CCN(CCNc2cccc3ccccc23)CC1 71771277 ZNVDDEPOONLLBN-UHFFFAOYSA-N 268.404 3.984 0 50 CHAA CC(C)CCNC(=O)N1CCC[C@@H]1c1cc(C(C)C)no1 35511507 HQOMRFBZBGKOPY-CQSZACIVSA-N 293.411 3.691 0 50 CHAA C[C@H]1CC[C@@H](c2nc(Cc3ccc(Cl)cc3)no2)O1 129370180 RKAMCZGOQPNLMR-CABZTGNLSA-N 278.739 3.554 0 50 CHAA Cc1nc2ccc(NC(=O)CCC3CCCC3)cc2[nH]1 340982342 ZSOXIVWRHFOJIG-UHFFFAOYSA-N 271.364 3.780 0 50 CHAA C[C@H](c1cccc(-c2nccs2)c1)N1CCCC1 534588889 JYPBRSIMJFCMKU-GFCCVEGCSA-N 258.390 3.967 0 50 CHAA Cc1ccnn1-c1cc(Cl)ccc1C(=O)C(F)(F)F 165466297 DPXBCYTZBHTXIX-UHFFFAOYSA-N 288.656 3.579 0 50 CHAA Fc1cc(OC(F)(F)F)c(F)cc1Br 91675768 VZGIQFLXELBTGP-UHFFFAOYSA-N 276.986 3.626 0 50 CHAA in-vitro CCc1nc(C)ccc1OCc1csc([C@H](C)OC)n1 190768343 NBYKFOQQHGJYCV-NSHDSACASA-N 292.404 3.695 0 50 CHAA C[C@@H]1C[C@H]1c1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1 575029488 HWRQSSYGIRYCPT-RAIGVLPGSA-N 284.359 3.886 0 50 CHAA COC(=O)Nc1cccc(N[C@H]2CCCSCC2)c1 585093596 JIXOXTIKNVARFH-NSHDSACASA-N 280.393 3.563 0 50 CHAA Cc1c(Cl)c(Br)cc2cccnc12 38537061 QWMCRDQMAVQABM-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro Brc1ccnc2c(Br)cccc12 32099842 LNJMYWNYBSIPIS-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro COc1ccccc1NC(=S)Nc1ccccc1F 13483246 MYFSVRYCVKHBJY-UHFFFAOYSA-N 276.336 3.643 0 50 CHAA Cc1ccc2ccccc2c1-c1nccn1[C@H]1CCOC1 1857676523 PBHVRHSDNQCVSO-HNNXBMFYSA-N 278.355 3.973 0 50 CHAA CC(C)c1nc2cc(N[C@@H](C)c3cnc[nH]3)ccc2o1 1875285350 KOKVYZWUNWIWQF-JTQLQIEISA-N 270.336 3.847 0 50 CHAA C/C(=C\C(=O)N[C@@H](C)Cc1ccccc1)c1ccccc1 98393 IHORYMULLKVGHT-MDJJKAFGSA-N 279.383 3.837 0 50 CHAA biogenic Cn1cncc1/C=C/c1nc(-c2ccccc2)cs1 2325854612 MLJWOHFFGXNUBO-BQYQJAHWSA-N 267.357 3.714 0 50 CHAA CC1(C)Cc2cc(C(=O)N3CC[C@@H]3CC3CC3)sc2C1 2325873669 PITOJDWBPPDEAI-CYBMUJFWSA-N 289.444 3.888 0 50 CHAA COc1ccc(-c2ccc3c(N)c(C(C)=O)sc3n2)cc1 125977 QLEDSVQCFSWJDC-UHFFFAOYSA-N 298.367 3.757 0 50 CHAA Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 184579 NRFFJCOKMHKYKB-UHFFFAOYSA-N 295.382 3.682 0 50 CHAA Cc1ccccc1C(=O)N[C@@H](C)CCc1ccccc1 406455 FDGTVZWTGMUYFL-HNNXBMFYSA-N 267.372 3.746 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2cc(C)oc2C)cc1 476261 FBPAXWNTVGOTLM-LBPRGKRZSA-N 257.333 3.696 0 50 CHAA Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccccc12 1053954 BJHMONQJUFIRQO-UHFFFAOYSA-N 291.350 3.940 0 50 CHAA Cc1ccccc1OCCCC(=O)Nc1ccccc1F 1772499 BIFJIQHRTRXGFB-UHFFFAOYSA-N 287.334 3.932 0 50 CHAA Cc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C 2531001 RFNALUUJDJPIET-UHFFFAOYSA-N 293.366 3.848 0 50 CHAA CCOc1ccccc1C(=O)NCCCCc1ccccc1 2757055 BQTISHCYQUMYDW-UHFFFAOYSA-N 297.398 3.838 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(Cl)cc1 4744561 PKMDOGQJFLVZEJ-UVTDQMKNSA-N 283.714 3.685 0 50 CHAA Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1 4942867 YKEHBFCVWLNGQP-UHFFFAOYSA-N 282.318 3.771 0 50 CHAA C[C@H]1CN(C(=O)c2ccccc2)C2(CCCCCC2)O1 25558913 JLZBPEQFLFLNHX-AWEZNQCLSA-N 273.376 3.598 0 50 CHAA Cc1nnc(-c2ccccc2-c2ccc(O)cc2)s1 67740461 POVTWLPFMJNXDX-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA c1ccc2c(c1)CCC[C@H]2CNc1ncnc2ncccc12 147075683 OZNMZYRCZGZBAW-AWEZNQCLSA-N 290.370 3.557 0 50 CHAA Cn1nc(-c2ccccc2)c(CO)c1Oc1ccc(F)cc1 1388783 IDOBEROHAJSXNH-UHFFFAOYSA-N 298.317 3.511 0 50 CHAA Clc1cccc(OCCCCN2CCSC2)c1 31598802 YUBPEBLOZNCENP-UHFFFAOYSA-N 271.813 3.505 0 50 CHAA c1ccc2[nH]c([C@H]3CCCCN3Cc3cscn3)nc2c1 216468958 AONCXLAMQOTCHV-OAHLLOKOSA-N 298.415 3.747 0 50 CHAA Cc1nc(Oc2ccccc2Cl)sc1C(=O)O 44890576 JFTPBEZDYSGECQ-UHFFFAOYSA-N 269.709 3.595 0 50 CHAA CCc1ccc(Nc2nc(N)c3ccccc3n2)cc1 41146329 FHIJMTDSQBFGEI-UHFFFAOYSA-N 264.332 3.518 0 50 CHAA CCCCOc1ccc(C)cc1-c1cc(C)nnc1O 426479874 YNTBTFJUQDSIIG-UHFFFAOYSA-N 272.348 3.645 0 50 CHAA O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1 95616582 YTRRAUACYORZLX-WMZOPIPTSA-N 282.387 3.784 0 50 CHAA investigational C[C@H](c1ccc(-c2nc(C3CCCC3)n[nH]2)cc1)N(C)C 96151449 LLIRQLJXMZRWTH-GFCCVEGCSA-N 284.407 3.752 0 50 CHAA CC(C)CC(C)(C)NCc1ccc(OC(C)C)c(CO)c1 952976395 SBWRQIOIUVEOSN-UHFFFAOYSA-N 293.451 3.880 0 50 CHAA c1cc2c3c(c1)ccc[n+]3[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 169407305 VUOCVZUFMDANSE-APYUEPQZSA-N 254.378 3.573 0 50 CHAA Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)s1 5442875 CMPPUMAJEZUJRO-CQSZACIVSA-N 271.385 3.864 0 50 CHAA CCCOc1ccc(NC(=O)NC2CCCCC2)cc1 7660289 XJEWZDWSBZRWEC-UHFFFAOYSA-N 276.380 3.930 0 50 CHAA Cc1ccc([S@@](=O)Nc2cccc(Cl)c2)cc1 15636934 RAIZUGUTAYXZJE-KRWDZBQOSA-N 265.765 3.783 0 50 CHAA C[C@@H](c1ccco1)N(C)Cc1c(Cl)cccc1C(=O)O 652389239 HAOSKLAMEXYUKC-JTQLQIEISA-N 293.750 3.824 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 253475945 QADHLRWLCPCEKT-GVIBCLJVSA-N 290.447 3.671 0 50 CHAA in-vitro COc1ccc(C(=O)Nc2c(C)cccc2C)cc1 24582 GPQWVHPHWNPAGJ-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CN(C)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 129350 RVBCDGNNEJFSOA-UHFFFAOYSA-N 274.751 3.658 0 50 CHAA Cc1ccc(C[C@@H](C)CC(=O)NCc2ccccc2)cc1 264166 JJGVEPLALDHXCZ-MRXNPFEDSA-N 281.399 3.880 0 50 CHAA Sc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 441237 XEEMRZODAMAXOV-UHFFFAOYSA-N 287.775 3.876 0 50 CHAA CCN(CC)Cc1cc(C(C)=O)ccc1OCC(C)C 532848 BPICPKNZFQHOTE-UHFFFAOYSA-N 277.408 3.766 0 50 CHAA COc1ccc(OCCCCSC(C)C)cc1 2497096 GDAJQBJYCQSVGN-UHFFFAOYSA-N 254.395 3.996 0 50 CHAA O=C(c1csc2c1CCCC2)N1CCc2ccccc21 4750483 COOQAFKSHGGEIU-UHFFFAOYSA-N 283.396 3.830 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2cccc(Cl)c2)cc1 6726632 VDTZPVVZNOBXOH-LLVKDONJSA-N 289.762 3.840 0 50 CHAA O=S(=O)(Cc1ccccc1)Nc1ccc2ccccc2c1 7417426 VVJRVGQENWJBRY-UHFFFAOYSA-N 297.379 3.782 0 50 CHAA CC[C@H](C)N(Cc1ccncc1)C(=O)c1ccccc1NC 55228177 VYJLMKVMILPNAV-AWEZNQCLSA-N 297.402 3.564 0 50 CHAA COc1cccc(CCn2ccnc2-c2ccsc2)c1 67434142 NWKAUJIQEBBFMD-UHFFFAOYSA-N 284.384 3.863 0 50 CHAA O=C1CCNc2ccccc2N1Cc1ccc(Cl)cc1 4053883 GYABWNUVUZUMFZ-UHFFFAOYSA-N 286.762 3.689 0 50 CHAA O=c1oc(/C=C/c2ccco2)nc2sc3c(c12)CCC3 4833580 PQBNFYQMPFQBEZ-VOTSOKGWSA-N 285.324 3.502 0 50 CHAA Cc1cccnc1-c1nc(-c2ccccc2O)cs1 219039476 DIVZQLIZKVKPML-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)Nc1ccccc1F 6852822 IZKMPVCLQCXBEO-CYBMUJFWSA-N 286.350 3.969 0 50 CHAA S=C(Nc1ccc(OCc2ccccc2)cc1)NC1CC1 7094712 KJYVESIBEMGLLO-UHFFFAOYSA-N 298.411 3.714 0 50 CHAA CC(C)C[C@@H]1CCN(C(=O)c2ccccc2OC(F)F)C1 73188023 HOLWITHOBYUSCM-LBPRGKRZSA-N 297.345 3.796 0 50 CHAA CC(C)c1nnc(CN(C)[C@@H]2CCCc3ccccc32)o1 72167260 CXAMZNIDWITUMN-OAHLLOKOSA-N 285.391 3.702 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1CCc1ccncc1 71404052 YFJHEXWKQMNZPS-HNNXBMFYSA-N 277.371 3.673 0 50 CHAA CC(C)c1ccc(-c2nccn2CCn2cccn2)cc1 71761113 DFENJIBQWWOROA-UHFFFAOYSA-N 280.375 3.570 0 50 CHAA Cc1ccc(-c2ccc(CN(C)Cc3ncc[nH]3)cc2)o1 215196308 JHRRJSNEWXLTCO-UHFFFAOYSA-N 281.359 3.610 0 50 CHAA CC[C@H](O)c1ccc(OCc2noc3c2CCCC3)cc1 131863192 WZFLFTMBMPDBHS-INIZCTEOSA-N 287.359 3.576 0 50 CHAA CCCCCC[C@H](C(=O)OC(C)C)N1CCCCC1 96026413 RTFRDOBETQOWMF-OAHLLOKOSA-N 269.429 3.763 0 50 CHAA CC(C)Oc1cccc(-c2cccc([C@H](C)O)n2)c1 96141134 MTJBOVJDDUNBBN-LBPRGKRZSA-N 257.333 3.589 0 50 CHAA Cc1cccc(C(=O)N[C@H](C)C2CCC(F)(F)CC2)c1O 622744117 MYNSTIDXIBBGRZ-LLVKDONJSA-N 297.345 3.644 0 50 CHAA Clc1cc2ncnc(Cl)c2cc1Br 114715550 FKUZYQQFPBBHKU-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA CCCNC(=O)c1ccc(Br)c2ccccc12 85477053 GMJKVZQBTQAATB-UHFFFAOYSA-N 292.176 3.742 0 50 CHAA in-vitro COc1nc2ccccc2cc1-c1cccc(C)n1 1875245740 OFVRVAFOJGPJML-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA O=[S@](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 5005661 YCKHXUSTUFHYKI-IOZUWNBXSA-N 281.465 3.541 0 50 CHAA C[C@H](c1nccs1)N(C)Cc1cccc(-c2cn[nH]c2)c1 19740845 ILSGVTFKPHBMNA-GFCCVEGCSA-N 298.415 3.726 0 50 CHAA CC1(C)CC[C@H](N2CCC(OCc3cccnc3)CC2)C1 1857672781 HYBRGFYQVJVCPK-INIZCTEOSA-N 288.435 3.641 0 50 CHAA O=C(/C=C/c1ccccc1)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857689579 HJIGMRQZBTWJTP-KKOWCDRQSA-N 269.388 3.642 0 50 CHAA C[C@@H](NCc1ccc(C(=O)O)cc1)C(C)(C)c1ccccc1 263569588 HORRSMVGQTXDED-CQSZACIVSA-N 297.398 3.841 0 50 CHAA C/C(=C\c1ccccc1)CN(C)Cc1cc(C(=O)O)oc1C 902269546 FWHDTVFXDFTVMY-UKTHLTGXSA-N 299.370 3.822 0 50 CHAA O=C(CSc1nc2ccccc2o1)c1ccccc1 51121 RYEGAFBEIASFNC-UHFFFAOYSA-N 269.325 3.803 0 50 CHAA Cc1sc2ncn(-c3ccc(Cl)cc3)c(=O)c2c1C 238772 UWJGRNZEKFBJDM-UHFFFAOYSA-N 290.775 3.717 0 50 CHAA Fc1ccccc1N1CCN(CC2CCCCC2)CC1 278285 RKQADKJEAHNBPK-UHFFFAOYSA-N 276.399 3.528 0 50 CHAA CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 296185 IGWDEVSBEKYORK-UHFFFAOYSA-N 270.284 3.884 0 50 CHAA biogenic,in-vitro CSc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 571603 ZBGCNCFBUZRJGE-UHFFFAOYSA-N 293.413 3.518 0 50 CHAA CCCCN(CCCC)C[C@H](O)COc1ccccc1C 2989833 IGOYYRBLQWESAP-KRWDZBQOSA-N 293.451 3.637 0 50 CHAA O=C(O)[C@H](Nc1ccc(F)cc1)c1ccc(Cl)cc1 4253466 WGJQEOYZFXXWBI-CYBMUJFWSA-N 279.698 3.717 0 50 CHAA c1ccc2c(CNCc3ccc4c(c3)OCO4)cccc2c1 4685482 RSIPHLXVRPEPPJ-UHFFFAOYSA-N 291.350 3.858 0 50 CHAA COc1cccc([C@H](C)NC(=O)Nc2cccc(C)c2)c1 6742216 BHLSUMFOGMGQQJ-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA C[C@@H](NC(=O)c1cncs1)c1ccc2c(c1)CCCC2 9256088 DXPXRKJTUBPCLQ-LLVKDONJSA-N 286.400 3.513 0 50 CHAA CCc1nc(C)sc1CN[C@@H](C)Cc1ccccc1F 65370867 HZWUYAIFTFSJHU-NSHDSACASA-N 292.423 3.874 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1nc(C)c(C)s1 461268 GMECCJOOBPILGQ-CYBMUJFWSA-N 290.388 3.556 0 50 CHAA CSc1ccc(CC(=O)c2ccc(C)nc2)cc1 34279699 QCTITLPDUACHDS-UHFFFAOYSA-N 257.358 3.537 0 50 CHAA CC[C@@H]1C(c2ccc(OC)cc2)=CC[C@H](C(=O)OC)[C@@H]1C 215985108 HFTICJLFJBIGSI-KCXAZCMYSA-N 288.387 3.934 0 50 CHAA O=C(NCc1cccnc1)Nc1cccc2ccsc12 337344310 KDHOIAWAUUIEPY-UHFFFAOYSA-N 283.356 3.618 0 50 CHAA C[C@@]12CCCN1c1ccccc1C(=O)N2Cc1ccccc1 71375409 AGGZNHZDPVJPAL-LJQANCHMSA-N 292.382 3.659 0 50 CHAA C[C@H](c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCCCC1 426428866 HKDPLSMJOAZXJQ-CYBMUJFWSA-N 296.418 3.896 0 50 CHAA CCCc1ccc(C(=O)Oc2ccc(OC)cc2)cc1 44137101 BXCOVVDVVWZRDC-UHFFFAOYSA-N 270.328 3.867 0 50 CHAA Cc1ccc(C)c(-c2cc(C)c3nc(C)nn3c2)c1 426628158 GEWRGSDTUSZJQI-UHFFFAOYSA-N 251.333 3.630 0 50 CHAA Cc1ccc(F)c(NC(=O)N(C)CCC[C@H]2CCCO2)c1 96140323 IIVXPPYSPYRAAF-ZDUSSCGKSA-N 294.370 3.557 0 50 CHAA C[C@@H](c1ccc(-c2n[nH]c3ncccc23)cc1)N1CCCC1 426511853 XSNAAUHRMNONOC-ZDUSSCGKSA-N 292.386 3.782 0 50 CHAA COC(=O)c1cc(F)cc(-c2cccc(Cl)c2)c1 97757105 DGJNAWXZRZEEDF-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA Nc1cc(Cl)c(Br)c(OC(F)(F)F)c1 263624137 NTPIMBRNIVPLTI-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1sc(C)nc1CC 299796993 PPBWUINXYXIJPU-GFCCVEGCSA-N 278.421 3.585 0 50 CHAA CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccsc1 170618292 ZLSNBLGYRRASIT-ZDUSSCGKSA-N 290.413 3.897 0 50 CHAA CC(C)CO[C@H]1C[C@H](OC(=O)C2CCCC2)C1(C)C 170634862 KRXWKNXCPREILP-KBPBESRZSA-N 268.397 3.560 0 50 CHAA COc1ccc(NCc2ccc(C)cc2C)cc1OC 279533 MHWBWFHJZZOYAM-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA CCNC(=O)Cc1ccc(-c2cc(C)c(OC)c(C)c2)cc1 1506423139 CQNKEQHZUMZPFG-UHFFFAOYSA-N 297.398 3.658 0 50 CHAA C[C@H](CCN(C)c1ccnc2ccccc12)N1CCCC1 1506395748 MDWPUEQQDKJKSW-OAHLLOKOSA-N 283.419 3.545 0 50 CHAA CCC(CC)n1nccc1NC(=O)c1cccs1 1529154074 GPPIXAAISXQABP-UHFFFAOYSA-N 263.366 3.558 0 50 CHAA C[C@@H]1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2 4741285 LZAMNZVSXOYSIG-JISDDCRVSA-N 276.424 3.539 0 50 CHAA CC(C)c1cc(C(=O)N[C@H](C)c2ccncc2)cs1 12382874 BBLJBOCBJVOSCX-LLVKDONJSA-N 274.389 3.758 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc1 15330999 CRAGZDOJUUXBLA-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccc(F)c(F)c1 16652565 HEYUBUXULIETCP-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1Oc1ccccc1 18189281 HXVFRQYCTJRNBG-UHFFFAOYSA-N 296.326 3.897 0 50 CHAA Cc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1 2744765 ZPAMVTVKHANCDI-BUHFOSPRSA-N 279.383 3.757 0 50 CHAA CNc1cc(-c2cccc(-c3ccncc3)c2)ccn1 1244780307 BNRYDWJIKUWYOC-UHFFFAOYSA-N 261.328 3.852 0 50 CHAA Cc1cccc(C(=O)N(C)Cc2ccccc2)c1Cl 339064027 OJAMHIVLCMSARD-UHFFFAOYSA-N 273.763 3.921 0 50 CHAA O=C(O)c1c2c(nc3ccccc13)-c1ccccc1C2 127617 VVCCVYMFSIACNJ-UHFFFAOYSA-N 261.280 3.504 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2SC)cc1 134715 DNZBXDFVAZEVAH-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA c1ccc(COc2ccc(OCCn3ccnc3)cc2)cc1 311321 BFYZRUOHTKHDMN-UHFFFAOYSA-N 294.354 3.541 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2ccccn2)cc1 341686 QBIUSEXCAPEVCP-UHFFFAOYSA-N 254.333 3.631 0 50 CHAA COc1ccc(C)cc1NC(=O)COc1ccc(C)c(C)c1 371261 CBVMVSLQSCCRMR-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA COc1cccc(NC(=O)C2[C@@H]3CCC=CCC[C@@H]23)c1 551506 WDAXOBKVWURYGP-HUUCEWRRSA-N 271.360 3.626 0 50 CHAA C[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCCC1 3607468 WBUNHEJKJDADFJ-NSHDSACASA-N 281.783 3.556 0 50 CHAA COc1ccc(C[C@H](C)N[C@@H]2CCCC[C@H]2C)cc1OC 4021997 DBBKYSFKMHTXAC-IJEWVQPXSA-N 291.435 3.803 0 50 CHAA CC(C)CO[C@@]1(c2ccccc2)OC(=O)c2ccccc21 4984908 NAGJGSKTKUNUCG-SFHVURJKSA-N 282.339 3.731 0 50 CHAA O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccccc1 6702781 AJTBJCBAJQKQEU-UHFFFAOYSA-N 297.745 3.778 0 50 CHAA CC[C@H](NC(=O)Nc1ccccc1OC)c1ccccc1 6725890 QFMNZWGLAXHIOW-AWEZNQCLSA-N 284.359 3.968 0 50 CHAA O=S(=O)(Oc1ccccc1)c1ccc2ccccc2c1 3156199 AMZOVRCWZOIZHH-UHFFFAOYSA-N 284.336 3.608 0 50 CHAA Cc1ccc(CN(C)[C@H](C)c2nc(C)sc2C)o1 72125459 WBEKWUSWDYPGPQ-SNVBAGLBSA-N 264.394 3.854 0 50 CHAA COc1ccc2c(c1)CC[C@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@H]12 71772570 HAEKHUDOKPDLPV-RDGPPVDQSA-N 284.399 3.822 0 50 CHAA COc1ccc(-c2cnn(CC3CC3)c2)cc1Cl 426471700 UAPKAQHKDLVCOF-UHFFFAOYSA-N 262.740 3.622 0 50 CHAA COc1ccc2cnc(Cl)nc2c1C1CCCC1 147327101 PFOHFZUUJOLANJ-UHFFFAOYSA-N 262.740 3.949 0 50 CHAA CC(C)n1nc(C2CC2)nc1[C@H](Cc1ccccc1)N(C)C 96164457 PNSHJSDNAVFBRS-INIZCTEOSA-N 298.434 3.582 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1n1cnc2cc(C(=O)O)ccc21 242538762 JFJGSDXMDSYRFY-UHIISALHSA-N 272.348 3.732 0 50 CHAA C[C@H]1CCCN(C(=O)Cc2cccnc2)c2ccccc21 183169408 ROZNKSNPCUSUBB-AWEZNQCLSA-N 280.371 3.555 0 50 CHAA Nc1cc(Br)cc(Cl)c1OC(F)(F)F 263623556 IMSULBZZGGNROJ-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA Cc1c(CN2CCC[C@H](c3ncc[nH]3)C2)[nH]c2ccccc12 670473775 VCWUUOYXKVWLKF-AWEZNQCLSA-N 294.402 3.579 0 50 CHAA C[C@H](c1ccccc1F)N(Cc1ccc(CO)o1)C1CC1 170591336 LHDUEPUWYXZBLX-GFCCVEGCSA-N 289.350 3.637 0 50 CHAA Cc1ccccc1[C@@H](C)Cc1nc(-c2ccco2)no1 551036046 IWPXFCSDHMBXHY-LBPRGKRZSA-N 268.316 3.984 0 50 CHAA COc1cccc(CNc2cccc(C)c2)c1OC 279873 OIYOSGGPHPVANQ-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA CC(C)(C)c1cc(NC(=O)CCC2CCCC2)no1 12381578 HJLPFZXCAZFGLP-UHFFFAOYSA-N 264.369 3.881 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(C(C)C)nn1 1875249808 CEQNWWCVIUNVGS-UHFFFAOYSA-N 279.343 3.824 0 50 CHAA C[C@@]12C[C@H]3C[C@@](CO)(C1)C[C@@](c1ccccc1)(C3)C2 100318102 VXVYHNLYSSEXRR-DZOHQFGASA-N 256.389 3.907 0 50 CHAA CCn1c(S)nnc1[C@H](C)Oc1cc(C)ccc1Cl 2522239 SZNHMVNSXBLPAA-VIFPVBQESA-N 297.811 3.689 0 50 CHAA in-vitro OCc1ccccc1-c1ccc2c(c1)NCCCC2 906177653 HXHNEFZFBUHLRA-UHFFFAOYSA-N 253.345 3.594 0 50 CHAA Cc1ccc(F)cc1-c1noc([C@@H](O)C2CCCCC2)n1 896008369 ULEMZBROPGTMGJ-AWEZNQCLSA-N 290.338 3.798 0 50 CHAA COC1CC(CNc2ccc(-c3ccccn3)cc2)C1 714544377 ICYXBWQIOLIPMM-UHFFFAOYSA-N 268.360 3.586 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1 137255 VYMXJPIDPRKQFO-GWCFXTLKSA-N 251.757 3.649 0 50 CHAA CC(C)Oc1ccc(CN[C@H]2CCOC(C)(C)C2)cc1 288906 LXLNQDXQTIDKMZ-HNNXBMFYSA-N 277.408 3.521 0 50 CHAA biogenic CCc1ccc(OCC(=O)Nc2cc(F)ccc2C)cc1 312703 SMULBEGACZBXPS-UHFFFAOYSA-N 287.334 3.714 0 50 CHAA C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)c1ccccc1 407422 FPNRSHVORWTZFP-LLVKDONJSA-N 282.368 3.926 0 50 CHAA COc1ccc(OC)c(N2Cc3cc(C)c(C)cc3C2)c1 471163 PBTYGGSCITYNLD-UHFFFAOYSA-N 283.371 3.841 0 50 CHAA CCOC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2379306 NBWZJMOEFTYMOF-UHFFFAOYSA-N 286.171 3.901 0 50 CHAA Cc1cc2ncn(C(=O)Oc3ccccc3)c2cc1C 2519724 HVNMZESJRLMUQK-UHFFFAOYSA-N 266.300 3.700 0 50 CHAA Cc1ccc2c(C(=O)O)cc(-c3ccco3)nc2c1C 2521471 IDMLFUWRDFYFPS-UHFFFAOYSA-N 267.284 3.810 0 50 CHAA O=C1CC[C@@H](c2ccccc2)CCN1CCCCCF 2356146139 UFBMEOBQNYWJEW-MRXNPFEDSA-N 277.383 3.923 0 50 CHAA COc1ccc(OC)c(NC(=O)C[C@@H](C)c2ccccc2)c1 2739679 DVQLLJLUPWHJLF-CYBMUJFWSA-N 299.370 3.836 0 50 CHAA Clc1ccccc1OCCCN1CCCCCC1 2838950 BJSOCBSTHCMLTG-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA C[C@@H](CCCC(C)(C)O)NC1C2CC3CC(C2)CC1C3 3683596 KSJXTMFEFVOTFC-CNSOWSRNSA-N 279.468 3.730 0 50 CHAA Nc1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1 4237622 ZDCXCBMORHFCCT-UHFFFAOYSA-N 262.527 3.619 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 6152041 BKYPLDLAXANRRQ-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA COc1cccc(NC(=O)Nc2cc(F)ccc2C)c1 6742316 MWJJKJDPDIJYQH-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cccc2ccccc12 100429422 XZINMLPIDKXZJO-GASCZTMLSA-N 279.339 3.519 0 50 CHAA CC(=O)N[C@@H](C)c1ccc(-c2ccccc2C)cc1 67867487 ITWPTNPDNXECMZ-ZDUSSCGKSA-N 253.345 3.859 0 50 CHAA O=C(Nc1cccc2cnccc12)[C@@H]1C[C@@H]1c1ccccc1 144982303 AGKLSGSLLXBNIS-IAGOWNOFSA-N 288.350 3.977 0 50 CHAA C[C@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc(C2CC2)on1 172238661 DRYUWJSPAPYAMK-SWLSCSKDSA-N 296.370 3.570 0 50 CHAA CCOC(=O)c1cc(CC)sc1NC(=O)C1CCCC1 2762010 QOXGKJSKBYSIAP-UHFFFAOYSA-N 295.404 3.616 0 50 CHAA CO[C@@H](C)c1ccc(-c2nc(C)nc3c2CCC3)cc1 215086913 LHNGSEABSPBXJR-NSHDSACASA-N 268.360 3.648 0 50 CHAA CC1(C)CN(C(=O)Nc2ccccn2)[C@H]1c1cccs1 287032804 IZEORWGYZIOKHN-ZDUSSCGKSA-N 287.388 3.758 0 50 CHAA Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C2CC2)nc1 184206305 YRWXFVYIPCZSDI-INIZCTEOSA-N 295.386 3.533 0 50 CHAA COCCC1(CNCc2cnn(C(C)C)c2)CCCCC1 185228911 GMEJENFQWMHTEN-UHFFFAOYSA-N 293.455 3.541 0 50 CHAA C[C@H]1CCC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3)cc2)CC1 1633173269 YUNRLVPUJWSWNA-SUMWQHHRSA-N 297.402 3.775 0 50 CHAA COc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 286465 UVGPQLMHIRNFEE-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA in-vitro c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@@H]23)cc1 12661678 LZVNOMSZAGXFQZ-XIRDDKMYSA-N 251.329 3.931 0 50 CHAA biogenic Cc1cc(C(=O)O)ccc1NCc1ccc(Cl)cc1 16576941 QLRWQWYGWTZXLL-UHFFFAOYSA-N 275.735 3.959 0 50 CHAA Cc1nc(CN2CCCC[C@@H]2c2ccc(F)cc2)cn1C 1857690750 RDZPQSGLIKGDPS-QGZVFWFLSA-N 287.382 3.595 0 50 CHAA O[C@@H]1CCC[C@H](n2ccnc2-c2ccc3cccnc3c2)C1 1857695850 BDRTVCALOLFXMP-JKSUJKDBSA-N 293.370 3.574 0 50 CHAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)CC2=O 309070 CBGXENVQPGIOEM-SJORKVTESA-N 289.350 3.550 0 50 CHAA biogenic CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCC(C)(C)C1 355577869 CACJDBNLXVQJFD-GFCCVEGCSA-N 257.381 3.573 0 50 CHAA CC(C)c1ccc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)cc1 2325864084 GJYYYVNIEMSURV-RVKKMQEKSA-N 299.462 3.931 0 50 CHAA CCCCc1ccc(CC(=O)Nc2ccns2)cc1 1462213856 AASRIOIHDIWQQJ-UHFFFAOYSA-N 274.389 3.667 0 50 CHAA Cc1ccc2sc(N3CC[C@@H](c4ccncc4)C3)nc2c1 1472821241 YHRGYSJPZLFZMG-CQSZACIVSA-N 295.411 3.994 0 50 CHAA CCc1ccccc1NC(=O)[C@@H](C)Oc1ccc(OC)cc1 119588 FQDUHGAPXPSLPV-CYBMUJFWSA-N 299.370 3.664 0 50 CHAA CN1C(=O)N[C@@H](c2ccccc2)c2cc(Cl)ccc21 228190 RUWFNDLURNRNAE-AWEZNQCLSA-N 272.735 3.589 0 50 CHAA COc1ccccc1NC(=O)N(CC(C)C)CC(C)C 396912 CZLVBXYUFRHWGL-UHFFFAOYSA-N 278.396 3.841 0 50 CHAA Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 447506 CHAMDSHHLSPFOW-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2F)c1 462073 YAGKGYVSMASJAF-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA CCc1ccc(NCCC(=O)c2ccc(OC)cc2)cc1 2521033 GCZTXDBPKGTWIN-UHFFFAOYSA-N 283.371 3.943 0 50 CHAA CC[C@H](C)c1ccccc1OCC(=O)Nc1nccs1 2909361 DHFVZWUGNKZGRN-NSHDSACASA-N 290.388 3.674 0 50 CHAA CCOc1ccccc1NC(=O)CCc1cccc(F)c1 4541947 OQXUIWKSVAROMA-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA C1=CC2=CC=C[C@H]3c4nc5ccccc5nc4C(=C1)[C@H]23 4754563 CGZSXMZAMUYJRG-MLGOLLRUSA-N 256.308 3.793 0 50 CHAA CC(=O)N1N=C(c2c(C)coc2C)C[C@H]1c1cccs1 4942326 IUOLAFFWGPBMBA-ZDUSSCGKSA-N 288.372 3.656 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2cccc(F)c2)c(C)c1 6731283 SDWYIVYHOXRUCJ-CYBMUJFWSA-N 271.335 3.934 0 50 CHAA Cc1cc2c[nH]nc2cc1NC(=O)C[C@@H]1CCC[C@@H]1C 347701808 DCJDOGHUKLMXLT-JQWIXIFHSA-N 271.364 3.636 0 50 CHAA Cc1ccc([C@@H]2CN(C)C[C@@H]2C(=O)c2ccc(F)cc2)cc1 5617800 BYKGNHGDMQKYEE-ROUUACIJSA-N 297.373 3.662 0 50 CHAA C[C@@H]1CCCCN1CCCc1ccc(N(C)C)cc1 20118168 JLWKHBTUZZWYKK-OAHLLOKOSA-N 260.425 3.560 0 50 CHAA COc1ccc(Cn2c(C)nc3c(N)c(C)c(C)cc32)cc1 1391905 XMQXMFALUHOZBS-UHFFFAOYSA-N 295.386 3.601 0 50 CHAA O=C(O)c1ccc(-c2ccc(Br)s2)cc1 84198060 KZLZFZNQHIRXDH-UHFFFAOYSA-N 283.146 3.876 0 50 CHAA CN(C)C[C@@H](CCOc1ccccc1)c1ccccc1 96027138 BIXXIEVJZJDCAP-QGZVFWFLSA-N 269.388 3.801 0 50 CHAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc[nH]1 96948785 DPNGARZYGHOKAX-UHFFFAOYSA-N 287.319 3.530 0 50 CHAA CN(CC1CCCCC1)C(=O)Nc1cnn(C(C)(C)C)c1 180930496 NAKDEFZJNVBYNS-UHFFFAOYSA-N 292.427 3.682 0 50 CHAA Cc1ccc2c(c1O)N(C)[C@H]1c3ccccc3C[C@H]21 252494047 NJNRMBJEQZJGPR-CABCVRRESA-N 251.329 3.531 0 50 CHAA CC(C)n1cc(NC(=O)C[C@@H](C)c2ccccc2)cn1 550445651 FYMAKDQHLLTQEP-CYBMUJFWSA-N 271.364 3.596 0 50 CHAA CC(C)c1onc(-c2sccc2Cl)c1C(=O)O 675058281 ZPSAXRQWMXNPNB-UHFFFAOYSA-N 271.725 3.878 0 50 CHAA CCCCOC(=O)[C@H](C)N1CCC[C@@]2(CC=CCC2)C1 170639734 UOPMUMWVDWYHNI-RDJZCZTQSA-N 279.424 3.541 0 50 CHAA C[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1681705120 WIUSNFLAFQBYAN-BVUBDWEXSA-N 278.440 3.833 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(F)c1 259079 OFHYYHQVHMQMBB-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA O=C1OC(C2CCCCC2)=N/C1=C/c1ccccc1F 283363 WHSUYWHAKYYZCW-GXDHUFHOSA-N 273.307 3.702 0 50 CHAA CC(C)c1ccc(CN2CC[C@H](O)C[C@@H]2C2CC2)cc1 1772706405 NZKCSIHOFCXJIG-ZWKOTPCHSA-N 273.420 3.545 0 50 CHAA O=C(c1ccoc1)N1CCC[C@@H](CCc2ccccc2)C1 12028342 YNGAJFXMCYXPFR-INIZCTEOSA-N 283.371 3.765 0 50 CHAA Cc1nc2cc(-c3ccccc3Cl)nn2c(O)c1Cl 13470570 OICSRKCWQYCEMI-UHFFFAOYSA-N 294.141 3.717 0 50 CHAA O=C(O)c1cccc(-c2ccc(CNC3CCCC3)o2)c1 13730315 KZYGJGBQGZFOHH-UHFFFAOYSA-N 285.343 3.677 0 50 CHAA c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1 18137510 BGMSTNYJYPSLHN-UHFFFAOYSA-N 292.367 3.798 0 50 CHAA in-vitro COc1ccc(/C=C(\C)C(=O)Nc2ccc(OC)cc2)cc1 4528877 HFDFCQJGXZMSQW-OUKQBFOZSA-N 297.354 3.746 0 50 CHAA Cc1cc2scc(CC(=O)OCc3cnco3)c2s1 1875339152 BGCUPMXRNFDMRH-UHFFFAOYSA-N 293.369 3.545 0 50 CHAA c1ccc(Oc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)cc1 1875382387 ZKPHTPJKMGWZTC-OXJNMPFZSA-N 295.382 3.952 0 50 CHAA Cc1cc(CNC(=O)c2cccc(F)c2)c2ccccc2n1 4623106 FXXQBRPKMHLNCN-UHFFFAOYSA-N 294.329 3.612 0 50 CHAA Cc1cc(NC(=O)c2ccccc2Cl)cc(C)c1O 92429 GZNHWMUJFOVTJH-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA C=C1c2cc(OC)ccc2NC(=O)N1c1ccccc1 169724 UHKVHNSRXRAVPO-UHFFFAOYSA-N 266.300 3.718 0 50 CHAA CCN(CC)C(=O)c1cc(Br)c(C)c(C)c1C 308873 GAENYCGEHSFZMQ-UHFFFAOYSA-N 298.224 3.856 0 50 CHAA O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@H]1c1ccccc1 460567 DUBRZIVUORENJU-IRXDYDNUSA-N 299.801 3.802 0 50 CHAA O=C(CCC1CCCCC1)NCCc1ccc(F)cc1 464286 KSDQFDAPCNIMFS-UHFFFAOYSA-N 277.383 3.845 0 50 CHAA Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1 612413 VSOXNKKUQGJVEA-UHFFFAOYSA-N 284.340 3.965 0 50 CHAA COc1ccccc1OCCCn1cnc2ccccc21 2868223 IDWOKKSHKDTGIT-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1coc2cc3oc(=O)cc(C(F)(F)F)c3cc12 4540311 NIOVVQSNZGQNON-UHFFFAOYSA-N 268.190 3.866 0 50 CHAA CC(C)c1ccc(CCC(=O)NCc2ccco2)cc1 10338545 JJNWKQOZPKFNQH-UHFFFAOYSA-N 271.360 3.652 0 50 CHAA Cc1cccc2c(N3CC[C@H]4CCCC[C@H]43)ncnc12 225575886 FDRHSNGIDHXNHE-UKRRQHHQSA-N 267.376 3.707 0 50 CHAA COc1cccc(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@H]32)c1 100372802 PGDMXBZVARMRRJ-BZUAXINKSA-N 271.360 3.626 0 50 CHAA CC(C)C[C@@H]1CCCC[C@H]1OC(=O)CN1CCCCC1 171877 SIXWBKPDADVZKS-JKSUJKDBSA-N 281.440 3.620 0 50 CHAA C[C@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1 393814 WSSJONWNBBTCMG-RYUDHWBXSA-N 262.349 3.764 0 50 CHAA biogenic,in-man Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1 72117534 CVFDVDHHJVVMMF-AWEZNQCLSA-N 297.402 3.729 0 50 CHAA COC(=O)c1ccc(-c2ccc(Cl)cc2OC)c(F)c1 97757258 VSERHPIRLCHQRJ-UHFFFAOYSA-N 294.709 3.941 0 50 CHAA c1cc(-c2nc([C@@H]3CCOC3)nn2C2CCCCC2)co1 97797495 YIFFSTANEWOUCQ-GFCCVEGCSA-N 287.363 3.547 0 50 CHAA CCCn1ccc(-c2ccc(Br)cc2)n1 95217950 MGRMNQSHOVHVAZ-UHFFFAOYSA-N 265.154 3.723 0 50 CHAA Cc1csc(SCc2nnc(C3CC3)n2C2CC2)n1 181013668 HTISCTKUONZYNQ-UHFFFAOYSA-N 292.433 3.548 0 50 CHAA Cc1[nH]nc(C2CC2)c1-c1cc(F)cc2cccnc12 534590771 NSXKNYWXCUBZLI-UHFFFAOYSA-N 267.307 3.950 0 50 CHAA C[C@@H](c1ccc(-c2cc(C(=O)O)n(C)c2)cc1)N1CCCC1 534654994 LIVRJZDZSJYXTF-ZDUSSCGKSA-N 298.386 3.547 0 50 CHAA Brc1ccsc1-c1noc(-c2ccco2)n1 904885288 WMDRHZIUZUBZNG-UHFFFAOYSA-N 297.133 3.821 0 50 CHAA CC(C)(C)C[C@@H](NCc1nccs1)c1cccnc1 952979093 DIACCJXMJSFRFJ-CYBMUJFWSA-N 275.421 3.805 0 50 CHAA CCc1nc(C)c([C@H](C)Nc2ccc(OC)nc2)s1 170591801 LNUKOKWWXOVHPY-VIFPVBQESA-N 277.393 3.591 0 50 CHAA c1ccc2sc(CSc3nccn4ccnc34)nc2c1 193589775 SLSUYUZIIBJNNB-UHFFFAOYSA-N 298.396 3.631 0 50 CHAA CCCC[C@H]1CN(Cc2cccc(C)n2)C[C@@H](C2CC2)O1 1616068400 BOKYKCOWFNTJHI-ROUUACIJSA-N 288.435 3.560 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)NCc1cccs1 475547 MEECPSQKDPOBDW-VMPITWQZSA-N 277.776 3.731 0 50 CHAA CC[C@H](Nc1cc(C(C)C)ncn1)c1ccc(O)cc1 1772705132 PHOIQAXYQOGULW-AWEZNQCLSA-N 271.364 3.869 0 50 CHAA Fc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2)cc1 13124781 AIVYERHOQDMJPY-HZPDHXFCSA-N 294.333 3.564 0 50 CHAA c1ccc2c(-c3cnc4c(c3)NCCS4)cncc2c1 2325855391 WWXBERGYSZSQAV-UHFFFAOYSA-N 279.368 3.814 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2nccs2)cc1 41479 ZJAQBIMUSPDQDL-UHFFFAOYSA-N 260.362 3.693 0 50 CHAA CCc1ccccc1NC(=O)CCOc1ccccc1 133018 BNWBKZRVOXHUFG-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA COc1c(Cl)cc(Cl)cc1C(=O)n1nc(C)cc1C 247355 CLSRDTWIENRSRN-UHFFFAOYSA-N 299.157 3.504 0 50 CHAA C[n+]1c(CCc2ccccc2)sc2ccccc21 272089 ITMBHFBACYDGLG-UHFFFAOYSA-N 254.378 3.511 0 50 CHAA CC(=O)Nc1ccc(CNc2ccc3c(c2)CCC3)cc1 279919 WMHWOUBRCWHJRF-UHFFFAOYSA-N 280.371 3.746 0 50 CHAA O=C(COc1ccc2ccccc2c1)Nc1ccccc1 293522 JWSYJYQAHCEGBA-UHFFFAOYSA-N 277.323 3.857 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@@H]1c1cccc(F)c1 350677 YTIPRWUPQRIBLV-INIZCTEOSA-N 284.334 3.802 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)C(C)C)c(Cl)c1 470440 JZVHVZNSBKEXKJ-UHFFFAOYSA-N 282.771 3.529 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2cccc(Cl)c2)C1 475051 WCNKERLJJIZBDU-GHMZBOCLSA-N 266.772 3.850 0 50 CHAA COc1c(C)cccc1C(=O)Nc1cccc2ncccc12 556632 HKXHBAVAJRAOPN-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA C[C@@H](NC(=O)c1ccc(Br)s1)C(C)(C)C 1021605 YJCOYUUXVOPZRG-SSDOTTSWSA-N 290.226 3.675 0 50 CHAA CC(=O)c1cn(Cc2ccc(Cl)nc2)c2ccccc12 3883981 VGINOHVFAPQCRV-UHFFFAOYSA-N 284.746 3.941 0 50 CHAA O=C(O)[C@H]1CC=CC[C@@H]1c1cccc2ccccc12 4031378 WLIGHINCHMOBJZ-CVEARBPZSA-N 252.313 3.974 0 50 CHAA COc1cc2c(cc1OC)CN(Cc1ccc(C)cc1)CC2 4977723 FIBODPWDQHJZDK-UHFFFAOYSA-N 297.398 3.571 0 50 CHAA O=C(Nc1nncs1)c1ccc(Oc2ccccc2)cc1 6475669 AWMCMKMIZOHANA-UHFFFAOYSA-N 297.339 3.583 0 50 CHAA CCc1ccc(C(=O)N[C@@H](C)c2ccc(OC)cc2)s1 6726663 IPAUMXWMRDGBEU-NSHDSACASA-N 289.400 3.810 0 50 CHAA COc1ccccc1CNC(=O)Nc1ccccc1Cl 6741565 YSVGCXDNGNAASV-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA CC[C@@H](C)NC(=O)c1ccc(OCc2ccccc2)cc1 10120518 IIDSSJMXIPAGQK-CQSZACIVSA-N 283.371 3.794 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccc(F)cc1F 8222790 RUPFCQMTOAPACD-SNVBAGLBSA-N 288.297 3.948 0 50 CHAA CCCCCN1CCC(n2cc(C3CCCC3)nn2)CC1 55242644 LADNCHODXPRNJY-UHFFFAOYSA-N 290.455 3.763 0 50 CHAA CCSc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101983320 KCUBVSXBUKTQJA-SGMGOOAPSA-N 275.417 3.717 0 50 CHAA CC[C@H](C)N(Cc1ccsc1)Cc1[nH]cnc1C 55359416 ITUVYRWOBVVCGP-NSHDSACASA-N 263.410 3.580 0 50 CHAA Cc1ccc(F)c(CN(C)C(=O)C2CCC(F)(F)CC2)c1 470180441 NEBXMQOKHBXPRC-UHFFFAOYSA-N 299.336 3.918 0 50 CHAA COC(=O)c1ccccc1SCc1cccc(F)c1 167477 HZYHMYGNFVXVGY-UHFFFAOYSA-N 276.332 3.905 0 50 CHAA O=C1C(c2cccc3ccccc23)=[N+]([O-])c2ccccc21 71784641 YUGFNYUDLAYMRK-UHFFFAOYSA-N 273.291 3.667 0 50 CHAA CN1CCC(CC(=O)Nc2cccc3ccccc23)CC1 71376276 LVNMDZZFIYHEEI-UHFFFAOYSA-N 282.387 3.510 0 50 CHAA CCc1nnc(CN(CC)CC[C@@H](C)c2ccccc2)o1 215894099 RCTKEJTYAXRBEX-CQSZACIVSA-N 287.407 3.648 0 50 CHAA CC[C@@H](SCC(=O)Nc1ccncc1)c1ccccc1 156382492 BLRZSJGASNUHPZ-OAHLLOKOSA-N 286.400 3.905 0 50 CHAA CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1cccc2cc[nH]c12 216058410 BWDQWOJOAMTSAQ-UHFFFAOYSA-N 296.418 3.821 0 50 CHAA O=C(O)c1sc(-c2cccnc2)nc1-c1ccccc1 41439067 ZVZHNRJKBGFMGC-UHFFFAOYSA-N 282.324 3.570 0 50 CHAA CC[C@@H]1CCCN1C(=O)Nc1ccc(F)c(C)c1 97694824 YGIOWXYZBBNKEN-GFCCVEGCSA-N 250.317 3.540 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](N)(=O)c1ccccc1 263621515 JEIUEGUEQPISEY-BCEDRHLLSA-N 295.363 3.941 0 50 CHAA O=C(NCCCCc1ccccc1)NCc1ccsc1 642676138 VLLFJIMXAZWCGI-UHFFFAOYSA-N 288.416 3.570 0 50 CHAA CCc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1 5877646 CJDZSVQMIGFPAG-UHFFFAOYSA-N 284.315 3.591 0 50 CHAA C[C@H](NC(=O)c1ccccc1Br)C(C)(C)C 12381118 RXIVZCRDKXBHMF-VIFPVBQESA-N 284.197 3.614 0 50 CHAA CC[C@@H](NC(=O)Cc1cccs1)c1ccc(C)cc1 13329223 HHBFVOHANJEVOY-OAHLLOKOSA-N 273.401 3.867 0 50 CHAA OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 176719 RGRYFKFGOCASDE-UHFFFAOYSA-N 284.746 3.685 0 50 CHAA in-vitro CCOc1ccc(OCC)c(NC(=O)c2ccccc2)c1 393625 OEZDYMAFWLGKFC-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA in-vitro Cc1cc(C)c2c(CC(=O)NC3CCCC3)coc2c1 4808810 WYIZGZUOCYOZKI-UHFFFAOYSA-N 271.360 3.651 0 50 CHAA COc1cccc(CO[C@H]2CCCc3c[nH]nc32)c1Cl 664014702 COLCALWUROPHLC-ZDUSSCGKSA-N 292.766 3.666 0 50 CHAA Cc1cc(-c2noc(CCCC3CC3)n2)cc2nc[nH]c12 585085351 NUVTYJLWWWOZSO-UHFFFAOYSA-N 282.347 3.654 0 50 CHAA O=C1Nc2cc(-c3cncc(C(F)F)c3)ccc2C12CC2 904810127 LCAPRLBVZVVTNG-UHFFFAOYSA-N 286.281 3.670 0 50 CHAA Cc1cc([C@H]2CCCN2Cc2nc(C(C)(C)C)co2)on1 891718797 NZZVWIIMZDVPSL-GFCCVEGCSA-N 289.379 3.606 0 50 CHAA CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cncc(F)c1 2325865807 QZSLKPGVVZLNRQ-GLQYFDAESA-N 279.355 3.838 0 50 CHAA O=C(Nc1ccccc1)N(O)c1ccc(Cl)cc1 212975 VPKUSXKFSBUBSQ-UHFFFAOYSA-N 262.696 3.768 0 50 CHAA Cc1cccc2c1S[C@H]1CCCC[C@@H]1OC(=O)N2 269063 WDJHSLNMSZQCRD-RYUDHWBXSA-N 263.362 3.960 0 50 CHAA Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1 480032 YXHJWRIAKFQKER-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA COc1ccc(NC(=O)CCC2CCCC2)c(OC)c1 503936 DLEGOBJQEPBDMQ-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@@H](O)c1ccc(Cl)cc1 1555467 UCXPESOPEKJXJR-ZDUSSCGKSA-N 281.138 3.910 0 50 CHAA C[C@H](NC(=O)c1cc(-c2ccccc2)on1)c1ccccc1 2873553 XOAAOOZWWUAVDN-ZDUSSCGKSA-N 292.338 3.833 0 50 CHAA aggregator C/C(=C\c1ccccc1)C(=O)N(C)c1ccccc1 4673152 AJQXNUNRYNLSSS-BUHFOSPRSA-N 251.329 3.753 0 50 CHAA COc1ccc(-c2ccc(CNC3CC3)o2)cc1Cl 4942958 PNECKVWZNNCNMG-UHFFFAOYSA-N 277.751 3.861 0 50 CHAA O=C(Nc1ccccc1)c1cc(F)ccc1Br 8007170 VQCCPYHMYIDTKO-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCCC[C@@H]1CCCN1Cc1ccccc1C(=O)O 67920329 IHZZRISGPWRSPO-CQSZACIVSA-N 261.365 3.539 0 50 CHAA Cc1cc2cc(NC(=O)c3n[nH]c4ccccc34)ccc2o1 20911545 VQAONQWRYQRNOU-UHFFFAOYSA-N 291.310 3.870 0 50 CHAA CCc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)no2)cc1 64984564 RJZFITYOISZOEL-HNNXBMFYSA-N 299.374 3.914 0 50 CHAA O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 388307 GPAPPPVRLPGFEQ-UHFFFAOYSA-N 287.167 3.826 0 50 CHAA biogenic,in-vitro Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1 335387907 WNGGAWMEODUSED-NSHDSACASA-N 274.751 3.786 0 50 CHAA FC(F)(F)c1ccnc(-c2cccc3c2OCC3)c1 825720092 FMLJSYSYTSBTBJ-UHFFFAOYSA-N 265.234 3.702 0 50 CHAA FC(F)Oc1ccc(Cl)cc1Br 47203163 XFRGUUPMGQRCGB-UHFFFAOYSA-N 257.461 3.704 0 50 CHAA in-vitro CCNC(=O)Nc1cccc(NCc2ccccc2)c1C 408515066 FDTCLPWVSWBIIY-UHFFFAOYSA-N 283.375 3.749 0 50 CHAA CC1(C)CN(Cc2cncs2)CC[C@@H]1C(F)(F)F 191663875 IQXRAASISIBMCK-JTQLQIEISA-N 278.343 3.554 0 50 CHAA c1ccc(CCSc2nc3ccccc3[nH]2)cc1 202635 YXSILMYONHYNFY-UHFFFAOYSA-N 254.358 3.898 0 50 CHAA COc1cc(C=O)cc(Cl)c1OCc1cccc(F)c1 453447 ZXRHLHVARQYYTA-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2CCCN2C(C)(C)C)c(C)c1 257540392 MKTVZRJGDMBSMH-HNNXBMFYSA-N 274.408 3.505 0 50 CHAA CC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)nc1C 149121 RJASYARWPWIJED-UHFFFAOYSA-N 294.763 3.560 0 50 CHAA COc1ccc([C@@H]2SCC(=O)N2c2ccc(C)cc2)cc1 296086 KRLVWIBDHJUQNJ-KRWDZBQOSA-N 299.395 3.782 0 50 CHAA C[C@H](OC(=O)c1ccccc1C(=O)O)[C@@H](C)c1ccccc1 390820 MECVHYVOTUSIFV-OLZOCXBDSA-N 298.338 3.734 0 50 CHAA CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1 445655 SKCJKBXIMKWSQV-UHFFFAOYSA-N 292.338 3.800 0 50 CHAA Cc1cc(C)c(C)c(OCC(=O)N[C@H](C)c2ccccc2)c1 462203 IABHDUCSIGQRCE-MRXNPFEDSA-N 297.398 3.868 0 50 CHAA CCc1cccc(C)c1NC(=O)c1cccc(F)c1 859635 CQZSLKNAFCBFCV-UHFFFAOYSA-N 257.308 3.949 0 50 CHAA CC(=O)c1cccc(NC(=O)CCc2ccc(C)s2)c1 4540258 OSAGHBUKYPFSBT-UHFFFAOYSA-N 287.384 3.830 0 50 CHAA CCOc1c(CNCc2ccc(F)cc2)cccc1OC 4657557 HDHIIQHMXNPICW-UHFFFAOYSA-N 289.350 3.523 0 50 CHAA O=C(Nc1nc2ccc(Cl)cc2s1)c1ccncc1 6335361 NWOPWQRAULTCFN-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Cc2ccccc2)cc1C 6726789 QTVDFODDGMNPLG-HNNXBMFYSA-N 267.372 3.723 0 50 CHAA Cc1cccc(O[C@@H](C)c2nc(-c3ccccn3)no2)c1 6730411 DBJBMNAEEDXJLB-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA O=c1oc2ccccc2c(O)c1[C@H]1CCCc2ccccc21 100025462 ULSLJYXHZDTLQK-AWEZNQCLSA-N 292.334 3.967 0 50 CHAA in-vitro Cc1ccc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101704079 OPJVYVKELWZCHS-SDADXPQNSA-N 257.377 3.550 0 50 CHAA CCN(C(=O)c1sc2ncccc2c1N)c1ccccc1 10010684 WYKLULJZYPDLDI-UHFFFAOYSA-N 297.383 3.545 0 50 CHAA CCCCNC(=O)c1ccccc1OCc1ccccc1 10471953 DRVGBRYNBMYGGY-UHFFFAOYSA-N 283.371 3.796 0 50 CHAA Cc1cc(CNC2CCC3(CCNCC3)CC2)ccc1F 67772289 RCWDWHJUNAYECB-UHFFFAOYSA-N 290.426 3.536 0 50 CHAA Cc1nc([C@H](C)Nc2ccc3cc[nH]c3n2)cs1 72163712 UHPRYCMMMIZWAO-QMMMGPOBSA-N 258.350 3.501 0 50 CHAA Cc1ccc(-c2n[nH]c(Nc3ccccc3)n2)cc1 6492163 INDCVHFFYIEZRU-UHFFFAOYSA-N 250.305 3.524 0 50 CHAA aggregator O=C(CCCC1CCOCC1)N(C1CCC1)C1CCC1 253419647 DQWXBFAPZDEPPU-UHFFFAOYSA-N 279.424 3.517 0 50 CHAA CN(C)c1nc(Nc2ccc(F)cc2)nc2ccccc12 41146917 ZEJDFYUJOJAUMF-UHFFFAOYSA-N 282.322 3.579 0 50 CHAA CC(C)[C@H]1C=CCN1C(=O)c1csc(-c2ccccc2)n1 426701670 SKQJJXVTRJCUJW-OAHLLOKOSA-N 298.411 3.847 0 50 CHAA COc1cccc(C)c1NC(=O)N1CCC2(CCCC2)C1 194997553 YMNLXBPPNAXEPK-UHFFFAOYSA-N 288.391 3.802 0 50 CHAA CCCC[C@H](NCc1nc(-c2ccoc2)no1)C1CCC1 184875855 SHQWBPQZAZZXFQ-AWEZNQCLSA-N 289.379 3.778 0 50 CHAA C[C@@H](NC(=O)c1cccc(OC(F)F)c1)C1=CCCCC1 825701952 UIMZMRNHBUOLMK-LLVKDONJSA-N 295.329 3.907 0 50 CHAA COc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 95163 LECRHGUJKBBYEQ-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA CCO[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)C12CCCC2 170637327 GGQRZRHTSVASLX-CHWSQXEVSA-N 283.412 3.591 0 50 CHAA Fc1ccc(NCc2ccc(OCC3CC3)cc2)nc1 191521060 NHIIFARTKKBJTG-UHFFFAOYSA-N 272.323 3.622 0 50 CHAA C[C@@H](c1ccccc1)n1cc(Nc2ncncc2Cl)cn1 1651171559 FBDUPVZBRMNVEW-NSHDSACASA-N 299.765 3.679 0 50 CHAA Cc1n[nH]c(C)c1-n1ccnc1-c1c(F)cccc1Cl 1857707642 XGONHLVPDBMGJE-UHFFFAOYSA-N 290.729 3.672 0 50 CHAA Cc1nc2ccc(NC(=O)c3ccccc3)cc2s1 86785 HAJUZHWOPHZKNZ-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA CN1CC(SC(=O)c2ccccc2)=Nc2ccccc21 5569882 YGDCKFAVMXDSBP-UHFFFAOYSA-N 282.368 3.740 0 50 CHAA Cc1cc(C)c2c(CC(=O)NCc3ccco3)coc2c1C 16607160 HDXDVTVWKCPLTL-UHFFFAOYSA-N 297.354 3.810 0 50 CHAA c1ccc(C(c2ccccc2)C2CCNCC2)cc1 1575611 LUYLEMZRJQTGPM-UHFFFAOYSA-N 251.373 3.818 0 50 CHAA in-vitro CC(C)c1ccc(-c2cnc3c(c2)C[C@H](C(=O)O)C3)cc1 1875353956 MCOBVMMPFKEYHU-HNNXBMFYSA-N 281.355 3.671 0 50 CHAA c1ccc2c(c1)CCCC[C@@H]2CNC1([C@H]2CCOC2)CC1 2325784242 MDCRDXRVPCVPEE-SJORKVTESA-N 285.431 3.655 0 50 CHAA Cc1ccc(-c2noc(-c3cccc4c[nH]nc34)n2)s1 2325854785 UQRQYAQSFDESOM-UHFFFAOYSA-N 282.328 3.650 0 50 CHAA c1ccc(-c2ccccc2OCCn2ccnc2)cc1 235527 LZRXOIQLVZVDRV-UHFFFAOYSA-N 264.328 3.629 0 50 CHAA Cc1ccc(-c2cc(NC(=O)c3cccc(C)c3)[nH]n2)cc1 378234 ONKVHDJWWGQLQR-UHFFFAOYSA-N 291.354 3.946 0 50 CHAA Cc1ccc(NC(=O)N(C)Cc2ccco2)cc1C 399205 SRDAWEULVIMUHT-UHFFFAOYSA-N 258.321 3.560 0 50 CHAA O=c1c2ccccc2[nH]c(=S)n1C1CCCCC1 410182 MCTGJKRPXXKWGV-UHFFFAOYSA-N 260.362 3.564 0 50 CHAA CC[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 443957 FNZRAZGXSLEOCO-QGZVFWFLSA-N 267.372 3.805 0 50 CHAA CCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1 874624 LECABASQVIMJIL-UHFFFAOYSA-N 296.779 3.646 0 50 CHAA Fc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1 1384299 ANQAPBLHXFJUMQ-UHFFFAOYSA-N 290.301 3.597 0 50 CHAA O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2)on1 2465508 QJHJTCWMRMJRBM-UHFFFAOYSA-N 290.750 3.667 0 50 CHAA Cc1cc(Cl)cc(C)c1OCCCn1ccnc1 2903256 OPEONFVBUCNFIE-UHFFFAOYSA-N 264.756 3.622 0 50 CHAA CCOc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 2915666 SOJUDQIQZPAFPF-INIZCTEOSA-N 284.384 3.782 0 50 CHAA C[C@@H](NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1 3215044 OMFNCCVYXYKSNC-MRVPVSSYSA-N 297.251 3.734 0 50 CHAA C[C@H]1CCC[C@@H](NC2CCN(Cc3ccccc3)CC2)C1 4989426 DDTFZLQLMMIXHG-QFBILLFUSA-N 286.463 3.819 0 50 CHAA Cc1cc(C)c(C(=O)Nc2nc(C)cs2)c(C)c1 6725434 ADLVECWKHRDKNN-UHFFFAOYSA-N 260.362 3.629 0 50 CHAA Cc1ccsc1CN(Cc1c[nH]cn1)C1CCCC1 55089384 DQUZYUXKDGWMOF-UHFFFAOYSA-N 275.421 3.724 0 50 CHAA CCCN(C/C=C/c1ccccc1)C(=O)[C@@H](C)CC(C)=O 55118738 JZXWBZNSPGFKSN-SHQCLWGWSA-N 287.403 3.554 0 50 CHAA CCCCNC(=O)c1ccc(OCc2ccccc2)cc1 10471979 BBJNXVJKOMBBIL-UHFFFAOYSA-N 283.371 3.796 0 50 CHAA CNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 33948846 UMMNJTHHRSOGJU-UHFFFAOYSA-N 269.735 3.992 0 50 CHAA CC1=CC[C@@H]2CN(C(=O)c3cc(Cl)ccc3F)C[C@@H]2C1 219465741 YJBBKSXEDZVULI-NEPJUHHUSA-N 293.769 3.907 0 50 CHAA COc1ccc(NC(=O)NCCC[Si](C)(C)C)c(C)c1 253424470 GRSQAWUURRTRMR-UHFFFAOYSA-N 294.471 3.853 0 50 CHAA CCCCn1ccnc1[C@H]1CCCN(c2ncccc2C)C1 95361544 BVCJDJRHJFYIFF-INIZCTEOSA-N 298.434 3.771 0 50 CHAA Cc1ccc2ccccc2c1NC(=O)NC(C)(C)CN(C)C 299766587 FTPIXJNGYHEEQQ-UHFFFAOYSA-N 299.418 3.610 0 50 CHAA C=CC(=O)Nc1cc(C)ccc1Oc1ccccc1 1336726502 WRDCWXYOKCOPNL-UHFFFAOYSA-N 253.301 3.912 0 50 CHAA c1cc(-c2ccc(OC[C@@H]3CCCCO3)cc2)sn1 629706625 QNLPDYYWBDTEJN-AWEZNQCLSA-N 275.373 3.758 0 50 CHAA CC(C)CC[C@H](C)NC(=O)c1ccncc1C(F)(F)F 170614560 KQHPQNHKDIRMRS-JTQLQIEISA-N 288.313 3.655 0 50 CHAA CC(C)[C@@H](F)C(=O)N1CC2(CCCC2)c2ccccc21 784129315 PHCRDFKDIDFAMW-OAHLLOKOSA-N 275.367 3.839 0 50 CHAA CN1CC=C(CNc2cccc3ccccc23)CC1 6660175 ZSULOGSJFVNXSK-UHFFFAOYSA-N 252.361 3.514 0 50 CHAA Cc1ccccc1NC(=O)NCc1ccccc1Cl 6731024 SYVIWPJJJVORAH-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA CCCOc1ccc(NC(=O)c2ccsc2)cc1 12274847 SYYJBSNERAKEQR-UHFFFAOYSA-N 261.346 3.789 0 50 CHAA c1ccc(CSc2nnc3[nH]c4ccccc4n23)cc1 5491414 NHOMVVJPWGFSHQ-UHFFFAOYSA-N 280.356 3.503 0 50 CHAA Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(F)c1 13325608 BLFLTKILJSBOPK-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA CC(=O)c1ccc(-c2ccc(C(F)F)s2)nc1 1875339924 CRCVBUSQWUJRQF-UHFFFAOYSA-N 253.273 3.950 0 50 CHAA COc1cccc(OCCN(C)[C@@H]2CCC(C)(C)C2)c1 1169943137 SDAPGIJFCPWNHJ-CQSZACIVSA-N 277.408 3.585 0 50 CHAA CC[C@H](C)Nc1ncnc2sc3c(c12)CCCC3 116798 FNEVQNKBTZENSN-VIFPVBQESA-N 261.394 3.781 0 50 CHAA O=C(C1c2ccccc2Oc2ccccc21)N1CCCCC1 117311 PDKJTZPBKHXUOB-UHFFFAOYSA-N 293.366 3.937 0 50 CHAA O=c1c2c(-c3ccccc3)csc2nc2n1CCCCC2 126496 TVVSOKALYIIYGY-UHFFFAOYSA-N 296.395 3.851 0 50 CHAA COc1ccc([C@@H]2N=C(c3ccccc3)C(C)(C)N2O)cc1 275542 UKIBVZMINPNSNM-QGZVFWFLSA-N 296.370 3.667 0 50 CHAA CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 408704 DACZDACZDBBEEH-OAHLLOKOSA-N 259.736 3.566 0 50 CHAA Cc1cc(C)c(C)c(OCc2nc(-c3cccnc3)no2)c1 460884 JUWNYORFKADCPF-UHFFFAOYSA-N 295.342 3.636 0 50 CHAA C[C@@H](CC(=O)NCCc1ccc(F)cc1)c1ccccc1 860108 NWYAKFKDBRUKBH-AWEZNQCLSA-N 285.362 3.678 0 50 CHAA CCc1ccc(OCCCC(=O)NC2CCCCC2)cc1 1773859 FJHVZUDYFLFNAW-UHFFFAOYSA-N 289.419 3.857 0 50 CHAA CCCCNc1ncnc2sc3c(c12)CCCC3 2058046 ISUZHSOLHOCRBT-UHFFFAOYSA-N 261.394 3.782 0 50 CHAA CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3 2295469 ARKAUEMREGEDDB-UHFFFAOYSA-N 272.344 3.851 0 50 CHAA O=C(O)c1ccccc1-c1ccc(Br)cc1 2513023 NTCVMUBIEDDKML-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 4534007 LUJVUUWNAPIQQI-BQUOXIOCSA-N 284.399 3.863 0 50 CHAA in-vitro Cc1ccc(C(=O)COC(=O)c2cccc(Cl)c2)cc1 4593040 SMMZYESRIIDIOG-UHFFFAOYSA-N 288.730 3.688 0 50 CHAA Cc1nn(-c2ccccc2)c(O)c1-c1ccccc1 101382073 FHTQNZVFYHIKPF-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@@H]2C 100244596 VRAQFSFGVZLHAG-CEMKMUMLSA-N 286.371 3.951 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@H](c3ccccc3)C2)on1 20601605 PFBZBBBZPZIQLJ-HNNXBMFYSA-N 298.386 3.818 0 50 CHAA Cc1nc[nH]c1CN(Cc1cccc(Cl)c1)C1CC1 65374182 DAEHAHIZKPPNJY-UHFFFAOYSA-N 275.783 3.536 0 50 CHAA CNc1nccnc1-c1ccc([C@H](C)N2CCCCC2)cc1 216543425 KTRMFPHGRUFOGR-AWEZNQCLSA-N 296.418 3.732 0 50 CHAA Cn1cccc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1 77301922 UMCQKJHKKHASNW-HNNXBMFYSA-N 286.350 3.532 0 50 CHAA Oc1ccc(-c2noc(C3(c4cccc(F)c4)CC3)n2)cc1 436534201 NYPBYOLXASFXRB-UHFFFAOYSA-N 296.301 3.661 0 50 CHAA Cc1nccn1C[C@@H]1CCCN(CCCc2ccccc2)C1 72171306 CJLROCJWBNDUTI-LJQANCHMSA-N 297.446 3.536 0 50 CHAA COc1cccc2c1N[C@H](CCc1cccc(N)c1)CC2 36559205 XHYXRZFRPKKLDW-MRXNPFEDSA-N 282.387 3.637 0 50 CHAA CCCCc1oc2ccccc2c1CN1CCC(O)CC1 162245789 WMCOCSDFZQXPNV-UHFFFAOYSA-N 287.403 3.732 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1ccccc1 441526 ZXSDEMMHOBIDMY-UHFFFAOYSA-N 256.305 3.648 0 50 CHAA CC(C)N1CCC[C@H]1CNc1ccc2ccccc2n1 1506397093 NAFASLKJHDZEOT-HNNXBMFYSA-N 269.392 3.520 0 50 CHAA COc1ccc(OCCOc2ccc(C)c(C)c2)cc1 2987045 HNJLLWRBDMIMNC-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA O=C(NCc1ccccc1)c1cc(Cl)c(O)c(Cl)c1 408526007 RTPYFZMZFPTDPZ-UHFFFAOYSA-N 296.153 3.629 0 50 CHAA C[C@@H]1CCC[C@H](C(=O)Nc2nc(C3CC3)cs2)C1 150785012 MNTBKMFSKWIGJZ-KOLCDFICSA-N 264.394 3.785 0 50 CHAA O=C(CSc1nc2ccccc2[nH]1)c1ccccc1 50018 NRCVVKRZQAPHQO-UHFFFAOYSA-N 268.341 3.538 0 50 CHAA COc1ccc(CN2CCc3ccccc3C2)c(OC)c1C 239204 QQJYYTYDWYJKRP-UHFFFAOYSA-N 297.398 3.571 0 50 CHAA O=C(Nc1cccc(Cl)c1Cl)Oc1ccccn1 398252 OMCBSTSITUKOMC-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA Cc1ccc(NC(=O)Cc2ccc(F)cc2)c(C)c1 398669 JMZPARLOCTUDFE-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA O=C(COc1ccccc1)Nc1cccc2ccccc12 398815 CNLKWENHJGIEDX-UHFFFAOYSA-N 277.323 3.857 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 451327 USEBIRWDRKZILN-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1cc(C)c(S(=O)(=O)NC(C(C)C)C(C)C)c(C)c1 617680 WIMHHISYTPYSAI-UHFFFAOYSA-N 297.464 3.571 0 50 CHAA COc1ccccc1/C=C/C(=O)NCCC1=CCCCC1 1137520 AWMWIHBPICIQEQ-VAWYXSNFSA-N 285.387 3.715 0 50 CHAA CCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O 2476635 LGKXKXHLMZBIGB-UHFFFAOYSA-N 268.360 3.822 0 50 CHAA biogenic CCC(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1 3002581 VHRUNBWDYKYEOG-UHFFFAOYSA-N 284.290 3.982 0 50 CHAA COc1cccc(C(=O)Nc2cccc(OC(C)C)c2)c1 6702658 KNMVQSUYQYHINS-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA COc1ccc(CCNC/C=C/c2ccccc2)cc1 6703307 NHKFDXYROIKQJL-VMPITWQZSA-N 267.372 3.541 0 50 CHAA CCCCn1c([C@H](O)c2ccccc2)nc2ccccc21 6753096 KFULYNYZIHQEBF-QGZVFWFLSA-N 280.371 3.918 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 66198153 OUOFLUZZYQHTLJ-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA C[C@H](C(=O)Nc1ccccc1)N1CC[C@@H](c2ccccc2)C1 229720044 HULAMQHRSAXYQB-NVXWUHKLSA-N 294.398 3.503 0 50 CHAA COc1cccc(Cl)c1-c1ccc(C=O)s1 404889227 VUOZCUHNUKLJFM-UHFFFAOYSA-N 252.722 3.890 0 50 CHAA CCOCCN1CCC[C@H](CCc2ccccc2F)C1 72144119 XAVPMTKROVUHFA-OAHLLOKOSA-N 279.399 3.507 0 50 CHAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC1CCCCC1 217907566 NIXRWAKIVVHSPX-CABCVRRESA-N 296.455 3.745 0 50 CHAA COCCCCCc1ncnn1-c1cccc(Cl)c1C 91459470 ZGRPCGDPDCJGKZ-UHFFFAOYSA-N 293.798 3.588 0 50 CHAA CCn1nc(C2CC2)nc1-c1ccccc1C(F)(F)F 91690657 DNMXVSWTJZTWKZ-UHFFFAOYSA-N 281.281 3.861 0 50 CHAA FC(F)(F)c1cc(Cl)c(Br)cn1 95763741 SWQDICUZSAFQSM-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA Cc1ccc2nc(-c3cccn3-c3nccs3)[nH]c2c1 97637834 YSCCWZYLPMEFHA-UHFFFAOYSA-N 280.356 3.786 0 50 CHAA CC1(C)C[C@@H]1C(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1 952967882 FBSQHAGDCNXUER-OAHLLOKOSA-N 282.387 3.705 0 50 CHAA COCc1cc(F)ccc1NC(=O)c1cccc2c1CCC2 186847268 XBEBAVFSRXWGLA-UHFFFAOYSA-N 299.345 3.713 0 50 CHAA C[C@@H]1C[C@H]1c1cc(NC(=O)Nc2ccsc2Cl)[nH]n1 192379054 JMIJHAVGJVWFIX-RNFRBKRXSA-N 296.783 3.892 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1-c1cccc2c1CCO2 1772809893 GQCDOMPBAXVJRT-AWEZNQCLSA-N 290.366 3.959 0 50 CHAA CC[C@H](NC(=O)c1cc(C)on1)c1ccc(C(C)C)cc1 13329208 JZORXWHWHKUHCK-HNNXBMFYSA-N 286.375 3.988 0 50 CHAA CC(C)=CCC[C@@H](C)NC[C@@H]1CCCN(C(=O)C(C)C)C1 19761424 AQLJPIVUCCPIHH-SJORKVTESA-N 294.483 3.606 0 50 CHAA CC(C)Cc1cn[nH]c1[C@@H]1CCCN(CC(C)(C)C)C1 200484854 MYRPGNWPGOADOY-CQSZACIVSA-N 277.456 3.834 0 50 CHAA Cc1cc(C)nc(Cn2ccnc2[C@@H](O)C2CCCCC2)c1 901578568 IUFLDYSCHHITHJ-KRWDZBQOSA-N 299.418 3.557 0 50 CHAA COCCCc1nc(-c2ccc(C)cc2OC)cs1 864097355 UEKOKARVUSCJKI-UHFFFAOYSA-N 277.389 3.706 0 50 CHAA COc1ncc(-c2ccc3c(c2)C(=O)C[C@H]3C)cc1C 1875339317 ZXXHTCGBSKKTPK-SNVBAGLBSA-N 267.328 3.756 0 50 CHAA O=C(Nc1cnc(Cl)cc1Cl)[C@@H]1CC[C@@H]2C[C@H]2C1 890996220 ADZGKESZTPVYDE-HLTSFMKQSA-N 285.174 3.763 0 50 CHAA CCCCNC(=O)c1c(Cl)nc(C)c(Cl)c1C 2054174 ZDHGJXPBMGVLTB-UHFFFAOYSA-N 275.179 3.535 0 50 CHAA CCN(CC)C(=O)COc1ccc(-c2ccccc2)cc1 116481 PEPIPQQWFDMYDN-UHFFFAOYSA-N 283.371 3.601 0 50 CHAA COc1ccccc1CC(=O)Nc1ccccc1C(C)C 121838 BSAJMTZEZNRWPF-UHFFFAOYSA-N 283.371 4.000 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1ccc(C)c(C)c1 149606 AIDKFIMQCMIXLQ-PKNBQFBNSA-N 281.355 3.964 0 50 CHAA O=C(O)c1sccc1OCc1ccc(Cl)cc1 169909 PYVFVAJZMRXLTE-UHFFFAOYSA-N 268.721 3.679 0 50 CHAA O=C1c2ccccc2C(=O)N1c1cccc2ccccc12 261116 LPCGITYWEFRRFS-UHFFFAOYSA-N 273.291 3.640 0 50 CHAA CC[C@H](NC(=O)c1ccc(F)cc1)c1ccccc1 275261 NBZDLNTWELSDOO-HNNXBMFYSA-N 257.308 3.707 0 50 CHAA CCC(CC)C(=O)Nc1nnc(C2CCCCC2)s1 464004 TXHFEJDZIPQTHY-UHFFFAOYSA-N 281.425 3.961 0 50 CHAA C[C@H](C(=O)N[C@H](C)CCc1ccccc1)c1ccccc1 476712 ZXGNEZFCKCQOLF-CVEARBPZSA-N 281.399 3.928 0 50 CHAA Cc1cc(C)c(S(=O)(=O)n2ccc3ccccc32)c(C)c1 507688 JUVBNOZJBTVSBC-UHFFFAOYSA-N 299.395 3.804 0 50 CHAA Fc1ccc(NC(=S)Nc2ccccc2F)cc1 619529 YCWSSNONPGHWMD-UHFFFAOYSA-N 264.300 3.774 0 50 CHAA CCCC(=O)Nc1nnc(SCc2ccccc2)s1 620087 HGCCQEUWUUHBLL-UHFFFAOYSA-N 293.417 3.569 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)F 2143458 ATXCXBAHNZQECW-OPRDCNLKSA-N 252.276 3.553 0 50 CHAA CC(C)[C@@H](N)C(F)(c1ccccc1)c1ccccc1 2506631 MJIXRSWLVFUMCB-MRXNPFEDSA-N 257.352 3.883 0 50 CHAA CCN(CC)CCCCCOc1ccc(OC)cc1 2880301 GVYKGLVUQYSDPM-UHFFFAOYSA-N 265.397 3.586 0 50 CHAA CC(=O)Nc1ccc(OCCC2CCCCC2)cc1 8722925 XXEWOEJZHUIISK-UHFFFAOYSA-N 261.365 3.994 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3ccccc3C)CC2)c1 55292334 PDOGPIRDBACISK-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA Clc1cccc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101832123 XVQLXPBCFBLINW-GRDNDAEWSA-N 290.838 3.651 0 50 CHAA CC[C@H](C)N(C(=O)CCc1cccnc1)C1CCCC1 55308790 ZWLMOOJRWWMURC-AWEZNQCLSA-N 274.408 3.584 0 50 CHAA OCC1(Cn2cnc(-c3ccccc3)c2C2CC2)CCC1 65529318 JFILQEGCOXYGAM-UHFFFAOYSA-N 282.387 3.590 0 50 CHAA Cc1cc(Br)cc(F)c1Br 67802768 OFUAPBKAKZQRIS-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA Cc1ccc(Nc2ccc(NC(=O)C(C)(C)C)cc2)nn1 72434103 WDIOOKKXVHSCBQ-UHFFFAOYSA-N 284.363 3.513 0 50 CHAA COc1cccc(-c2onc3ccc(C(C)=O)cc23)c1 4072809 BBOVQEBXVCWZFV-UHFFFAOYSA-N 267.284 3.706 0 50 CHAA Cc1ccsc1CN1CCCC[C@H]1CCn1ccnc1 77339315 YJNGWELNXDMMAZ-HNNXBMFYSA-N 289.448 3.698 0 50 CHAA c1ccc(Sc2ncnc3c2oc2ccccc23)nc1 37868880 DPEHOXYNMRXRAB-UHFFFAOYSA-N 279.324 3.922 0 50 CHAA CC(C)NC(=O)N1CCC[C@H]1c1ccc(Cl)cc1 35476490 FNBNQCQKWQYJII-ZDUSSCGKSA-N 266.772 3.595 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCC[C@@H]2CCC[C@@H]21 173242397 RCJWOCIVPXHRCD-JQWIXIFHSA-N 279.771 3.531 0 50 CHAA Cc1ccc([C@H](NC(=O)[C@H]2C[C@H]2C)c2ccccc2)cc1 241774165 RNPPWNQPHOBLCG-FHLIZLRMSA-N 279.383 3.857 0 50 CHAA C[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3ccccc3c2)C1 72431417 PTBVAEHGABMZTM-HUUCEWRRSA-N 297.398 3.866 0 50 CHAA CC(=O)C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 820557478 LJOQISOXZLVDAS-YALNPMBYSA-N 266.425 3.959 0 50 CHAA CC[C@@H]1C=CCN1C1CCN(c2ccc(F)cc2C)CC1 952977616 NRXMYOSOEAQNHN-MRXNPFEDSA-N 288.410 3.753 0 50 CHAA COCc1nc(CNc2cccc3c(C)nccc23)cs1 1616038462 NSVNKWLNQMQIDL-UHFFFAOYSA-N 299.399 3.758 0 50 CHAA CCCCn1nc(C)cc1NC(=O)c1sccc1Cl 1529099401 WSKABMSJCYCPML-UHFFFAOYSA-N 297.811 3.959 0 50 CHAA CC(C)(C)c1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1 340246 PEMKTCAQKSKWFX-KAMYIIQDSA-N 295.338 3.922 0 50 CHAA Cc1oc2c(C)c3o/c(=N/O)cc(C)c3cc2c1C 13693404 LNTNRHIPMHBMLU-DTQAZKPQSA-N 257.289 3.703 0 50 CHAA S=C1N=C(c2ccccc2)O/C1=C/Nc1ccccc1 5647977 ZVWZBLGGTPSJDV-SDNWHVSQSA-N 280.352 3.744 0 50 CHAA Clc1ccc(OC[C@H]2CCCNC2)c2ccccc12 12137824 NXOSDRYWPZAGJR-LBPRGKRZSA-N 275.779 3.872 0 50 CHAA O=C(Nc1ccnc2ccc(Cl)cc12)c1ccncc1 12408208 ZACSZMWNPTVFIW-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA Cc1ccc(SCCCN2C[C@H](C)O[C@H](C)C2)cc1 16488746 IZURCORKMWHCCJ-GASCZTMLSA-N 279.449 3.586 0 50 CHAA c1ccc(-c2ccc(-c3nccn3[C@@H]3CCOC3)cc2)nc1 1857701559 NVDRAHXNGRTTEW-MRXNPFEDSA-N 291.354 3.574 0 50 CHAA Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1 31681 XYPSVVKRIGYDLB-UHFFFAOYSA-N 258.321 3.533 0 50 CHAA Cc1cc(O[C@@H](C)c2n[nH]c(=S)n2C)cc(C)c1Cl 17024441 WPDKZGFYSUMDLJ-VIFPVBQESA-N 297.811 3.888 0 50 CHAA in-vitro Cc1cc(C)nc(-c2ccc3sc(C)nc3c2)n1 1243935623 ZQKXYNZHCMBTLQ-UHFFFAOYSA-N 255.346 3.679 0 50 CHAA C(=C/c1ccncc1)\CNc1ccc(-c2ccon2)cc1 1875338585 CTMNSNVASDRHTH-OWOJBTEDSA-N 277.327 3.862 0 50 CHAA CC1(COC(=O)c2cnc(CC3CC3)s2)C[C@@H]2C[C@H]2C1 1875357391 FIWDYYQASNLTEX-RYUDHWBXSA-N 291.416 3.689 0 50 CHAA O=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl 396223 APAAMPFYURFOSJ-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA O=C(Nc1cccc(O)c1)c1ccc(Cl)c(Cl)c1 397597 YGDAKFDKWGPCGX-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA CC(C)(C)S(=O)(=O)c1ccccc1Cc1ccccc1 399870 XSJVKGYLHSIOEU-UHFFFAOYSA-N 288.412 3.850 0 50 CHAA Fc1ccc(NC(=S)N2CCc3ccccc3C2)cc1 459095 WARGNCIYEIPLSX-UHFFFAOYSA-N 286.375 3.581 0 50 CHAA CC[C@@H](Oc1ccccc1)c1nc(-c2cccnc2)no1 471690 NMHFLLVRFJIBLG-CQSZACIVSA-N 281.315 3.662 0 50 CHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCCCCC1 461442 PCMWGMHVHUTUCU-CYBMUJFWSA-N 295.810 3.818 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccncc1)N2 4167923 YZFLWQYXBOQANK-XOKHGSTOSA-N 266.344 3.634 0 50 CHAA O=C(Nc1ccc(Cl)cn1)C12CC3CC(CC(C3)C1)C2 4278947 SQOVWRHPUIWJJE-UHFFFAOYSA-N 290.794 3.890 0 50 CHAA C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc2ccccc2c1 22078278 RUZOSVXUXMDZIJ-DNVCBOLYSA-N 280.415 3.508 0 50 CHAA CCc1cc(CCCN[C@@H](C)c2csc(CC)n2)on1 242263333 XYEZXIDFMOQSLD-NSHDSACASA-N 293.436 3.539 0 50 CHAA Cc1ccccc1OC[C@@H]1CCCN2CCCC[C@H]12 72162287 OXLJELGHTLWXPW-JKSUJKDBSA-N 259.393 3.638 0 50 CHAA C[C@@H]1[C@H](O)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 239297308 FAHFBUDMUKEFDS-ZWQIFLOQSA-N 281.399 3.802 0 50 CHAA COc1nc(-c2ccccc2)ccc1Br 238380834 SITRKUQVZVKQHQ-UHFFFAOYSA-N 264.122 3.520 0 50 CHAA Oc1cc(OCc2ccccc2)cc(OC(F)(F)F)c1 261493747 ILPATPFGRIYDFQ-UHFFFAOYSA-N 284.233 3.870 0 50 CHAA Cc1nccn1CCCCOc1ccc(Cl)cc1 16247750 HRCJSNNEDGJCJZ-UHFFFAOYSA-N 264.756 3.704 0 50 CHAA CCO[C@H](C)c1nc(CN(C)c2cccc(O)c2)cs1 170639750 ASVUABHSLJZBHQ-LLVKDONJSA-N 292.404 3.583 0 50 CHAA Cc1ccc(NC(=O)N2c3ccccc3C[C@H]2C)cc1 6746523 UJYUQBOJJTUMFM-CYBMUJFWSA-N 266.344 3.978 0 50 CHAA CC(C)N[C@@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21 12466978 HUPXIYRLGBLRAH-CYBMUJFWSA-N 275.440 3.786 0 50 CHAA C[C@@H]1CC[C@@]2(C)c3c(c4ccccc4n3C)CCN2C1 5091772 MSXQRQHGKWQLBE-ACJLOTCBSA-N 268.404 3.682 0 50 CHAA Cc1ccc([C@@H](OC(C)C)n2nnc3ccccc32)cc1 5416779 ZDQKNNFFGHWUII-QGZVFWFLSA-N 281.359 3.712 0 50 CHAA C[C@@H](Oc1cccc2ccccc12)C(=O)NCc1ccco1 13709055 ATGQAJGGRULRHS-CYBMUJFWSA-N 295.338 3.517 0 50 CHAA Cc1cc(C(=O)Nc2cc(C(C)(C)C)on2)cs1 16604436 JJWSGZKNPSOXAP-UHFFFAOYSA-N 264.350 3.594 0 50 CHAA Cc1cc(-c2cccc(CC(=O)O)c2)c2ccccc2n1 1242263795 PFPJOBMKOWCPIU-UHFFFAOYSA-N 277.323 3.837 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccccc2Cl)c1 53025 SZABMXGQPVAKPR-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccccc1F 124302435 MIEYHINZLRGBKM-VIFPVBQESA-N 276.311 3.563 0 50 CHAA CCC[C@@H](C)C(=O)Nc1nnc(C2CCCCC2)s1 249726 QUOSFWRFWKAFDT-SNVBAGLBSA-N 281.425 3.961 0 50 CHAA C[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1Cl 461036 FYHNKEBENIPLFQ-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA CC(C)(C)CC(C)(C)NC(=O)c1ccc2snnc2c1 612572 RHFOUDVLAGRSEK-UHFFFAOYSA-N 291.420 3.636 0 50 CHAA O=C(COc1cccc(Cl)c1)Nc1c(F)cccc1F 3516047 KNRIIKGWFKKWOS-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA Cc1cccc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)c1 4163627 HUGZZWSYBUHSRL-UHFFFAOYSA-N 292.338 3.606 0 50 CHAA C[C@H]1CC(c2ccccc2)(c2ccccc2)C(=N)O1 4477042 LALCASFRVNYUKT-ZDUSSCGKSA-N 251.329 3.759 0 50 CHAA O=C(Cc1ccc(Cl)cc1)Nc1cc(F)cc(F)c1 4740668 MCMXOUCMZUEIEA-UHFFFAOYSA-N 281.689 3.799 0 50 CHAA COc1ccc(CCc2nc(-c3ccc(F)cc3)no2)cc1 6704603 VYCTYUYLAXLNNB-UHFFFAOYSA-N 298.317 3.670 0 50 CHAA Cc1ccc(NC(=O)NCc2ccccc2F)cc1C 6729574 AUBNUWCTVWBFOE-UHFFFAOYSA-N 272.323 3.764 0 50 CHAA C[C@H](Oc1ccccc1)c1nc(-c2ccccc2)no1 6730248 GEWZPCOHFIEEKC-LBPRGKRZSA-N 266.300 3.877 0 50 CHAA CCCCn1c([C@@H](O)c2ccccc2)nc2ccccc21 6753097 KFULYNYZIHQEBF-KRWDZBQOSA-N 280.371 3.918 0 50 CHAA O[C@H]1CCCC[C@]23C=CC[C@@]2(C=CC3)CCCC[C@H]1O 101144157 VIWVEZZYZQTWKJ-KNCDZKKRSA-N 276.420 3.735 0 50 CHAA CCCC(=O)N(CCC)Cc1ccc(SC)cc1 55271683 JHMJLLGQXHPJLK-UHFFFAOYSA-N 265.422 3.947 0 50 CHAA COc1ccc(NC(=O)CCc2ccccc2)cc1Cl 51422486 UWKURAKWAPAKOB-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA O[C@@H](c1cccc(F)c1)c1cc(Br)ccc1F 68860803 WOMAJKXLVYKLBY-ZDUSSCGKSA-N 299.114 3.809 0 50 CHAA CC[C@H]1CN(Cc2ccc(Cl)cc2F)CCN1C(C)C 72130668 ZOEKNZBEPVHGCM-HNNXBMFYSA-N 298.833 3.784 0 50 CHAA CC(C)c1nnc2sc(C[C@H]3CCc4ccccc43)nn12 71759430 IRAIVIPJVBNMKL-GFCCVEGCSA-N 298.415 3.582 0 50 CHAA CC(C)(O)CCc1ccc(CN2CCC(F)(F)CC2)cc1 72439255 KGIOIJHHSNLHLV-UHFFFAOYSA-N 297.389 3.621 0 50 CHAA CC[C@@H]1C=CCN1Cc1cc(CN2CCCCC2)cs1 952872940 SABTUYIVMAORFX-MRXNPFEDSA-N 290.476 3.884 0 50 CHAA CCc1nc(C)c(CN[C@@H](CC)c2cccs2)[nH]1 952991153 ZPZHNKHQCMNAOX-NSHDSACASA-N 263.410 3.583 0 50 CHAA Fc1ccc(N2CC[C@H](CNC3CCCCC3)C2)cc1 76354827 APFAZYWVQOPFRS-CQSZACIVSA-N 276.399 3.574 0 50 CHAA CC(C)COc1ccccc1NCC[C@H]1CCCO1 189621676 KEMDXDMVXCQXOR-CQSZACIVSA-N 263.381 3.702 0 50 CHAA CCOc1ccccc1OCc1nc(C)c2ccccc2n1 193489195 NNDHPIBHUYVAKS-UHFFFAOYSA-N 294.354 3.916 0 50 CHAA O[C@H](CNCc1ccc(Cl)cc1Cl)c1ccccc1 19872049 ICQOIJORMATPJZ-OAHLLOKOSA-N 296.197 3.817 0 50 CHAA Cc1ccc(CN(C)CC[C@@H]2CCCCO2)cc1F 1506430826 CELHHAUXVIUHRP-HNNXBMFYSA-N 265.372 3.525 0 50 CHAA Cc1cnc(CN(Cc2sccc2C)CC(C)C)cn1 1506405095 BZFPKSOZKICGAY-UHFFFAOYSA-N 289.448 3.813 0 50 CHAA O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCC1 465918 IGAFVKINHLXYDC-MDZDMXLPSA-N 282.343 3.532 0 50 CHAA CCCc1nc(C)cc(-c2cc(Cl)c(O)cc2F)n1 1772711410 YGKKYAXVNNUOQC-UHFFFAOYSA-N 280.730 3.903 0 50 CHAA CCc1ccc(CN2Cc3ccccc3O[C@@H](C)C2)o1 12190874 BFACBVABQIRKBG-ZDUSSCGKSA-N 271.360 3.625 0 50 CHAA O=C(Nc1nc2cc(Cl)ccc2s1)c1cccnc1 13552959 BTOCUHNFFQPRIU-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA O=C(c1ccsc1)N1CCO[C@@H](CC2CCCCC2)C1 14970462 LTDRZTKCIDRWKD-HNNXBMFYSA-N 293.432 3.560 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2C(=O)O)cc1OC 19724903 JATXOJDWXYZSJM-UHFFFAOYSA-N 297.310 3.550 0 50 CHAA CC(C)Oc1cccc(CN2CCCC[C@H]2c2ncc[nH]2)c1 152077485 YQVKGYXKKJILHF-KRWDZBQOSA-N 299.418 3.924 0 50 CHAA c1ccc([C@@H]2CN3C(=N2)Sc2ccccc23)cc1 35803946 YGCWPCVAVSIFLO-LBPRGKRZSA-N 252.342 3.710 0 50 CHAA in-vitro CCC1CCC(NC(=O)N[C@H]2CCCC[C@H]2C)CC1 1875342454 RZBZWAVHRZUEGN-URGYJCLVSA-N 266.429 3.833 0 50 CHAA Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1 85555 KTSCRLVWGYIJDL-UHFFFAOYSA-N 263.724 3.813 0 50 CHAA Clc1nc(Cl)nc(Nc2ccccc2Cl)n1 154979 IMHBYKMAHXWHRP-UHFFFAOYSA-N 275.526 3.575 0 50 CHAA in-vitro C[C@H]([C@@H](O)c1ccc2ccccc2c1)N1CCCCC1 276794 PFSKVIADTYAMME-RDTXWAMCSA-N 269.388 3.748 0 50 CHAA CC(C)(C)c1ccc(NC(=O)NCc2ccco2)cc1 303919 OKDYHXLNLTUQNR-UHFFFAOYSA-N 272.348 3.899 0 50 CHAA COc1ccccc1NC(=O)C[C@@H](C)c1ccccc1 318924 ABGMMEHHMLYMRH-CYBMUJFWSA-N 269.344 3.828 0 50 CHAA CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 364567 VEXWLEPNRUKBDY-CQSZACIVSA-N 297.354 3.604 0 50 CHAA O=c1oc2ccccc2n1Cc1ccc(Cl)cc1Cl 368338 DUVLKJJCHBNAOR-UHFFFAOYSA-N 294.137 3.950 0 50 CHAA CCN(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 443565 KZLKYJJWOOAZRA-UHFFFAOYSA-N 287.790 3.931 0 50 CHAA CCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1 456763 VWAAQFHFTMNBBL-UHFFFAOYSA-N 298.367 3.799 0 50 CHAA CC(C)OC(=O)c1c(-c2ccccc2)csc1N 484465 UTTXADKTKIRQHK-UHFFFAOYSA-N 261.346 3.563 0 50 CHAA COc1ccccc1[C@H]1CC(=O)Nc2cc3c(cc21)CCC3 614731 WLFUZLJMWPJRLY-OAHLLOKOSA-N 293.366 3.658 0 50 CHAA CCCCN(CCCC)C(=O)[C@@H](C)Oc1ccccc1 2739363 WIYXDDBIDRKHHW-OAHLLOKOSA-N 277.408 3.883 0 50 CHAA Cc1cc(C)cc(OCCCOc2ccc(C=O)cc2)c1 2866724 XXVCZQILFMWKOP-UHFFFAOYSA-N 284.355 3.964 0 50 CHAA CCc1ccccc1NC(=O)N1CCc2ccccc21 6730793 CJMDHOWSESNBQI-UHFFFAOYSA-N 266.344 3.844 0 50 CHAA O=C1Nc2ccc(Cl)cc2[C@@H]1Cc1cccs1 101014710 HZRGWHGJOUIYBL-NSHDSACASA-N 263.749 3.680 0 50 CHAA Cc1ccccc1[C@H]1CCCN1C(=O)c1cc(C2CC2)on1 21791048 KYIYABGFMKMAGL-MRXNPFEDSA-N 296.370 3.838 0 50 CHAA CN(C)c1ccc(Cl)cc1NC(=O)[C@@H]1CC=CCC1 69247592 QIKMQTCIIUCDDO-LLVKDONJSA-N 278.783 3.701 0 50 CHAA c1ccc2oc(-c3nccn3C3CCOCC3)cc2c1 67677925 UXFZLGRNSLIJLA-UHFFFAOYSA-N 268.316 3.648 0 50 CHAA Clc1cc(Cl)nc(/C=C/c2ccccc2)n1 114180421 UPWCSGSRXYDRKP-VOTSOKGWSA-N 251.116 3.954 0 50 CHAA C[C@@H]1C[C@H]1C(=O)Nc1nc2ccc(Cl)cc2s1 372088 DTVGDEPUWYDANL-HTRCEHHLSA-N 266.753 3.544 0 50 CHAA CC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1 619107 VKXWYEHFHJJSJN-UHFFFAOYSA-N 250.729 3.979 0 50 CHAA OCc1cc(-c2ccccc2-c2ccccc2)ccn1 32577636 KGFYABZIGNOTGS-UHFFFAOYSA-N 261.324 3.908 0 50 CHAA CSCCCN(C)[C@H](C)c1nc(C)sc1C 215542519 WJQLSVRBOKTMDD-SECBINFHSA-N 258.456 3.506 0 50 CHAA C[C@@H]1CN(C(=O)C[C@H]2C=CCC2)[C@@H]1c1ccccc1 173958532 WHQRAZCVVAKPGF-KEYYUXOJSA-N 255.361 3.562 0 50 CHAA CCSc1c(Cl)cnn(C2CCCCC2)c1=O 196094531 KWXYKRHGRORKOW-UHFFFAOYSA-N 272.801 3.514 0 50 CHAA CCOc1ccnc(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 426627598 AMAASXTUCYQIHF-CQSZACIVSA-N 297.402 3.699 0 50 CHAA COCC(=O)Nc1cccc(-c2ccc([C@H](C)OC)cc2)c1 1506397674 WNXZFJBAYDALTI-ZDUSSCGKSA-N 299.370 3.646 0 50 CHAA Cc1nnc(-c2ccccc2C[C@@H]2CCCCO2)s1 91694420 JCNNUTWMOTXEPC-ZDUSSCGKSA-N 274.389 3.625 0 50 CHAA COCc1cc(-c2csc3ccccc23)ncn1 97696344 YNORULGQQJFPJB-UHFFFAOYSA-N 256.330 3.505 0 50 CHAA FC(F)(F)C[C@@H]1CCCC[C@@H]1NCc1cncs1 295043037 MTOHAPPUFNJMLD-ONGXEEELSA-N 278.343 3.744 0 50 CHAA Cc1ccc(Cl)nc1C(=O)c1nc(Cl)ccc1C 78494404 UCGLQPWLJVQQFV-UHFFFAOYSA-N 281.142 3.631 0 50 CHAA in-vitro CC[C@@H](NC(=O)Nc1ccccc1)c1ccccc1 184807 KXRHTXNSZHOAPO-OAHLLOKOSA-N 254.333 3.959 0 50 CHAA O=C(NCCC1=CCCCCC1)c1ccc2c(c1)CCO2 170596746 ORCBRTBVVVAIRE-UHFFFAOYSA-N 285.387 3.632 0 50 CHAA CC(C)C1=NN(c2nc(-c3ccccc3)cs2)C(=O)CC1 634585532 JOBKZTFQLDOAKY-UHFFFAOYSA-N 299.399 3.949 0 50 CHAA CC(C)c1nc(CN[C@H]2COCc3ccccc32)cs1 705573994 UPNYWOOKGINIFZ-HNNXBMFYSA-N 288.416 3.628 0 50 CHAA Cc1cc(NC(=O)N2CCc3c(cccc3C(C)C)C2)no1 191535225 AYRCGQCVWHQJDB-UHFFFAOYSA-N 299.374 3.697 0 50 CHAA COc1ccc(C(=O)[C@@H](C)Oc2ccccc2Cl)cc1 466842 KPVPETIHAUGNES-LLVKDONJSA-N 290.746 3.999 0 50 CHAA C[C@@H](NC(=O)Nc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 101899808 KVGMTVUPUOMKSE-UKTARXLSSA-N 258.365 3.633 0 50 CHAA Cc1nc([C@@]2(c3cccs3)CC2(C)C)n(C(C)C)n1 1857680243 FIJDTVJXGFEMPK-HNNXBMFYSA-N 275.421 3.945 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)N1CCCCCC1 475558 CLPBIGXTWWUMJM-CMDGGOBGSA-N 281.758 3.895 0 50 CHAA O=C(O)c1ccc(OCc2ccccc2Cl)cc1 5998389 LPILWQCXDRPDBT-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA in-vitro FC(F)(F)c1ccc(Cl)c(NC[C@H]2CCCN2)c1 6658214 RKXSUNILEHMVLP-SECBINFHSA-N 278.705 3.523 0 50 CHAA in-vitro CC(C)(C)SCCNC(=O)c1ccccc1Cl 5613681 QUPPZNALYFFVQT-UHFFFAOYSA-N 271.813 3.602 0 50 CHAA Fc1cccc(-c2cnnc(NC3CCCCCC3)n2)c1 12430123 YQXDBCFOJDAPPV-UHFFFAOYSA-N 286.354 3.812 0 50 CHAA CCCCCc1ccc(-c2ccc(/C=C/C(N)=O)cc2)nc1 17441815 YALIPMYQZOWTDL-UKTHLTGXSA-N 294.398 3.980 0 50 CHAA Cc1cccc(C)c1N[C@H](C)c1nc(-c2ccncc2)no1 19838199 AKWKYGOSOMMZMY-CYBMUJFWSA-N 294.358 3.922 0 50 CHAA CC(C)(C1=N[C@H](C(C)(C)C)CO1)C1=N[C@H](C(C)(C)C)CO1 56894 DPMGLJUMNRDNMX-RYUDHWBXSA-N 294.439 3.699 0 50 CHAA in-vitro C=CC(=O)Nc1ncc([C@@H]2CCC[C@@H](C)C2)s1 1775997706 QARIDEJJYWUVQH-NXEZZACHSA-N 250.367 3.561 0 50 CHAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(F)cc1 102426 KFYLTOOSQRSNRF-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1 134539 KLWWLRRDDYPSEM-UHFFFAOYSA-N 283.352 3.679 0 50 CHAA O=C(O)c1ccc(-c2cccc(Cl)c2Cl)o1 157395 BSMKDXIJGSTBNT-UHFFFAOYSA-N 257.072 3.952 0 50 CHAA Cc1noc(C)c1C(=O)Nc1ccc2ccccc2c1 251957 NSHVPOJDTHGDMP-UHFFFAOYSA-N 266.300 3.697 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)c1ccccn1 437925 KVROYCMRRHGSKF-UHFFFAOYSA-N 288.350 3.601 0 50 CHAA CC(C)N(C(=O)COc1ccc2ccccc2c1)C(C)C 443124 LPYQBODNEYWQPG-UHFFFAOYSA-N 285.387 3.864 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=S)Nc1ccccc1 448143 QMUMPXVZOAMMDU-ZDUSSCGKSA-N 270.401 3.604 0 50 CHAA Cc1cccc(-c2noc(COc3ccccc3C)n2)c1 468167 CYZKMAMHPGZYEB-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA CN(C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 618541 UDQVQKQERULKOV-UHFFFAOYSA-N 289.379 3.701 0 50 CHAA CN(CCc1ccccn1)C(=O)c1cccc2ccccc12 1457791 GXLCZGDZYCYXBD-UHFFFAOYSA-N 290.366 3.550 0 50 CHAA CCCCCCc1nnc(NC(=O)c2ccco2)s1 2896910 PMDROYQTVCQGFK-UHFFFAOYSA-N 279.365 3.506 0 50 CHAA C/C=C/C=C/C(=O)Nc1ccccc1Br 3085971 LTYNBZWROKSWQM-DSXPNFDZSA-N 266.138 3.520 0 50 CHAA C/C(=C/c1ccccc1)C(=O)N1C[C@H](C)C[C@@H](C)C1 4949365 GUWFBLMVCZZGAU-WTYWISTRSA-N 257.377 3.594 0 50 CHAA C[C@@H]1CCC[C@@H](NC2CCN(Cc3ccccc3)CC2)C1 4989425 DDTFZLQLMMIXHG-VQIMIIECSA-N 286.463 3.819 0 50 CHAA CCc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1 7685773 NJPBMZJGMLXILC-UHFFFAOYSA-N 260.362 3.575 0 50 CHAA CC(C)c1noc(Cn2c(C(C)C)nc3ccccc32)n1 20535498 FWSUBVQHWBCPSA-UHFFFAOYSA-N 284.363 3.714 0 50 CHAA COCC[C@@H]1CCCCN1Cc1ccc(Cl)s1 65430554 FHJCZBHDSVPRCA-NSHDSACASA-N 273.829 3.793 0 50 CHAA COc1cc(CCO)ccc1NCc1ccc(C(C)C)cc1 328593552 IGEHMBJFKXMSIO-UHFFFAOYSA-N 299.414 3.966 0 50 CHAA CC(C)c1nnc2sc(C[C@@H]3CCc4ccccc43)nn12 71759429 IRAIVIPJVBNMKL-LBPRGKRZSA-N 298.415 3.582 0 50 CHAA C[C@@H](c1ccc(-c2cccc(-n3cnnc3)c2)cc1)N(C)C 96133166 PGVDAIGQNZEBDL-AWEZNQCLSA-N 292.386 3.557 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C=C[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 257346278 XGWRPPUOKMMEOO-IQPTWIOHSA-N 290.447 3.527 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1[C@H](O)C[C@H]3CCCC[C@]3(C)[C@@H]1C[C@@H]2O 257346173 TUAKQCBZMOACQA-UYKRBRGISA-N 292.463 3.751 0 50 CHAA Cc1cc(=O)oc2cc3c(cc12)[C@H](C)CC(C)(C)N3C 575473314 YGQAIRFSRWLHLF-LLVKDONJSA-N 271.360 3.823 0 50 CHAA CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)CC1(O)CCCCC1 170626690 MEZFDJMZUKNJDS-CABCVRRESA-N 295.467 3.793 0 50 CHAA Fc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1 219349 UMRQQTNMOHVOBF-QPJJXVBHSA-N 296.389 3.661 0 50 CHAA O=Cc1ccc(OCc2ccccc2)c(Br)c1 1410690 LMAYCCCBNRUZPC-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro O=C(/C=C/c1c(F)cccc1Cl)NCc1cccs1 474855 KKTIIMNRSILKJN-VOTSOKGWSA-N 295.766 3.870 0 50 CHAA CC[C@@H]1CCc2sc(C(=O)Nc3cc(C)on3)cc2C1 13744271 RJDVZOXRTFPBAS-SNVBAGLBSA-N 290.388 3.812 0 50 CHAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cccnc2)c1 15435590 AALFLYCKZXNXCY-UHFFFAOYSA-N 284.359 3.531 0 50 CHAA CC(=O)N1CCCc2cc(-c3ccc(N)c(C)c3)ccc21 1875283490 UNNVRDOXLSXBGH-UHFFFAOYSA-N 280.371 3.543 0 50 CHAA Cc1ncncc1-c1noc(-c2ccc(C(C)C)cc2)n1 1875266201 GVHIIYZCEOZEPX-UHFFFAOYSA-N 280.331 3.625 0 50 CHAA c1ccc(-c2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2)cc1 1875381090 KFTFXAZTORSYRF-AZUAARDMSA-N 279.383 3.827 0 50 CHAA COCC[C@@H]1CCCN(CCCCc2ccccc2)C1 670449229 QJVZXIMPHUPYFK-SFHVURJKSA-N 275.436 3.758 0 50 CHAA Cc1nc2c(C(=O)OC[C@]34CCCC[C@@H]3C4)cccc2o1 2325823983 KMXARXJYDYYLLZ-SJKOYZFVSA-N 285.343 3.873 0 50 CHAA C[C@@H](NC1CCC2(CC1)COC2)c1ccccc1Cl 883378380 KDZYZIVXSFSNPR-GFCCVEGCSA-N 279.811 3.950 0 50 CHAA COc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1 250245 YDUVMUQDYDYTRI-UHFFFAOYSA-N 297.383 3.932 0 50 CHAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1 395863 QZVLALCHSFACLK-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA in-vitro O=C(NCc1ccccc1Cl)c1c(F)cccc1F 442731 PFYYIINPLJXDKN-UHFFFAOYSA-N 281.689 3.548 0 50 CHAA COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(C)c2)c1 451175 JSEBSMOJRPUSND-CYBMUJFWSA-N 299.370 3.503 0 50 CHAA CCCCNC(=S)Nc1ccc(C(C)C)cc1 2164261 KKTZOAAEFNOGBS-UHFFFAOYSA-N 250.411 3.897 0 50 CHAA CC(C)c1ccc(CNCc2ccc3c(c2)OCO3)cc1 6720018 FETXKHAZVOGYIQ-UHFFFAOYSA-N 283.371 3.829 0 50 CHAA Cc1ccc(CNC(=O)Nc2ccccc2Cl)cc1 6725696 MPAWWNGUCPFEES-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA C[C@@H](NC(=O)C1(C)CCCCC1)[C@H]1C[C@H]2CC[C@H]1C2 101512809 ZEDXCBOWIYGFBY-CBBWQLFWSA-N 263.425 3.898 0 50 CHAA Cc1ccc(-c2cncc(C(=O)N3CCC(C)(C)C3)c2)cc1 134291230 YLVNIPAGRBJYFQ-UHFFFAOYSA-N 294.398 3.929 0 50 CHAA O=C(c1ccc(Br)cc1Cl)C(F)(F)F 306452220 MTVYLXGRYYAVTG-UHFFFAOYSA-N 287.462 3.848 0 50 CHAA CCc1cnc(C)nc1N[C@H](c1ccccn1)C(C)C 65529973 QTILIVVFKRHIBS-HNNXBMFYSA-N 270.380 3.552 0 50 CHAA CC[C@H](Nc1ccc2cc[nH]c2n1)c1cc(C)ccn1 72146332 OSUFVGGFOGVEAT-ZDUSSCGKSA-N 266.348 3.830 0 50 CHAA Cc1ccc(-c2n[nH]cc2-c2nc3ccncc3[nH]2)cc1C 72426381 MTKXCANQIXXZQK-UHFFFAOYSA-N 289.342 3.632 0 50 CHAA Fc1ccc(-c2cnn3c(-c4ccco4)ccnc23)cc1 71376166 XULOJXVJQPFASE-UHFFFAOYSA-N 279.274 3.795 0 50 CHAA Oc1cc(Cl)c(Br)cc1Br 221603540 DDYJQUSXDYZKSC-UHFFFAOYSA-N 286.350 3.571 0 50 CHAA COc1ccc(-c2cccc3ccnn23)c2cccnc12 426487323 JQLQHVYZZMSAOC-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA Cc1cc(Nc2c(C)cccc2C(C)C)nc(N)n1 72441497 HAJMURZPLVLHOJ-UHFFFAOYSA-N 256.353 3.543 0 50 CHAA Cc1nc(C2(NCc3ccc(C)c(Cl)c3)CCC2)no1 195440402 FYYCHEBKKAJMFH-UHFFFAOYSA-N 291.782 3.509 0 50 CHAA C[C@@H]1CCC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3)cc2)CC1 1633173264 YUNRLVPUJWSWNA-CXAGYDPISA-N 297.402 3.775 0 50 CHAA COc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1 401703 IBRLLFXACNGIRR-UHFFFAOYSA-N 282.771 3.803 0 50 CHAA Cc1ccc(O)cc1CCC(=O)CCc1cc(O)ccc1C 1777699116 JQSGJKMKNAOSMA-UHFFFAOYSA-N 298.382 3.849 0 50 CHAA Cc1ccoc1-c1nnc(-c2ccccc2Cl)o1 12274777 LGJTXNMCQPSITL-UHFFFAOYSA-N 260.680 3.958 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2csc(C)c2)cc1 13329306 OOZIZKKPZFVRCG-LBPRGKRZSA-N 289.400 3.946 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)/C=C/c2c(F)cccc2Cl)C1 16226206 ZBIMNGQNARNEQM-PKRZQGHMSA-N 295.785 3.997 0 50 CHAA Cc1c(-c2nc3ccccc3s2)nnn1-c1ccccc1 19811666 QCTMWONXRKJBFI-UHFFFAOYSA-N 292.367 3.852 0 50 CHAA CCCNc1cc(C)nc2cc(-c3ccccc3OC)nn12 15670928 YETGSEZHBWNRNQ-UHFFFAOYSA-N 296.374 3.535 0 50 CHAA Clc1ccc2c(Cl)nc(-c3ccccn3)nc2c1 953056991 NYDKWZKPSPSVJK-UHFFFAOYSA-N 276.126 3.999 0 50 CHAA O=C(Nc1cccnc1)c1cccc(Cl)c1Cl 128515 KANCFDSDRCOWMN-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA CC(C)c1ccc(NS(=O)(=O)c2cccs2)cc1 170197 PAJUSWBENXLKEQ-UHFFFAOYSA-N 281.402 3.672 0 50 CHAA O=C1CS[C@H](c2ccccc2)N1CCc1ccccc1 193226 DJFLTNZHNFZPMK-QGZVFWFLSA-N 283.396 3.503 0 50 CHAA Cc1ccc([C@H]2C[C@H](c3ccccc3)Nc3ncnn32)cc1 407817 AADZTPCEHBQRGA-IAGOWNOFSA-N 290.370 3.733 0 50 CHAA Cc1ccc(C)c(C(=O)Nc2ccc(N(C)C)cc2)c1 514746 ITPAXDOQXYZOPR-UHFFFAOYSA-N 268.360 3.622 0 50 CHAA CCCCOc1ccc2c(C)cc(=O)oc2c1C(=O)CC 2134620 NEORCCRCDRHJTK-UHFFFAOYSA-N 288.343 3.873 0 50 CHAA biogenic CN(CCCOc1ccccc1F)Cc1ccccc1 2823623 LQJMUOZKVJSPNH-UHFFFAOYSA-N 273.351 3.727 0 50 CHAA CCCCCC(=O)Nc1nnc(Cc2ccccc2)s1 2848837 UMUFEBOOQNAGBD-UHFFFAOYSA-N 289.404 3.648 0 50 CHAA CCC(=O)Oc1ccc(C(=O)Nc2cccc(C)c2)cc1 4869828 CVSKCYHAYYRVRN-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 4942969 BWONXQSHDZNSMM-UHFFFAOYSA-N 253.704 3.849 0 50 CHAA O=C(NC1CCCCC1)N[C@H]1CCCc2ccccc21 6229544 VSFFAVKICNPBPW-INIZCTEOSA-N 272.392 3.696 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2ccc(OC)cc2)cc1 6741268 FNTSYVFSRWIOHF-CYBMUJFWSA-N 283.371 3.749 0 50 CHAA Cc1cc(C)c(C)c(C(=O)N[C@@H](C)Cc2ccncc2)c1C 55310581 BPMLBEWBKFXYBG-AWEZNQCLSA-N 296.414 3.676 0 50 CHAA O=C(NCc1ccccc1)N1CCC[C@@H]1c1ccc(F)cc1 25228320 SZASQXCOFLEWJY-QGZVFWFLSA-N 298.361 3.872 0 50 CHAA Cc1cnn(Cc2nc(-c3ccccc3Cl)oc2C)c1 67726358 GHCUTGAOUQPWMN-UHFFFAOYSA-N 287.750 3.857 0 50 CHAA Cc1cc2nc(C3CC3)oc2cc1Br 62536488 KREGOYMGZLDVSQ-UHFFFAOYSA-N 252.111 3.776 0 50 CHAA CC1(C)CCC(=O)c2ccc(Br)cc21 36468411 HWRLTYBJEKHTJG-UHFFFAOYSA-N 253.139 3.703 0 50 CHAA C[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(Cl)cc2s1 372091 DTVGDEPUWYDANL-XPUUQOCRSA-N 266.753 3.544 0 50 CHAA COc1ccc2cc(C(C)=O)ccc2c1Br 2145003 KDDYYAXVVDTNND-UHFFFAOYSA-N 279.133 3.814 0 50 CHAA biogenic,in-vitro CO[C@@H](C)c1ccc(-c2nc(C)nc(C)c2C)cc1 216195543 XARQKXQNPJXNNO-LBPRGKRZSA-N 256.349 3.776 0 50 CHAA CC[C@@H]1C(c2ccc(OC)cc2)=CC[C@@H](C(=O)OC)[C@@H]1C 71772630 HFTICJLFJBIGSI-UHOFOFEASA-N 288.387 3.934 0 50 CHAA COC(=O)c1cc(OCc2ccccc2)c2cc[nH]c2c1 44184904 UFOBJRJIGGDCOI-UHFFFAOYSA-N 281.311 3.534 0 50 CHAA Cc1cccc(OCCn2c(=O)ccc3ccccc32)c1C 95385820 LCXVZWPLLDLHCB-UHFFFAOYSA-N 293.366 3.697 0 50 CHAA CC(=O)c1ccc(CCCCc2ccncc2)cc1 96027127 IPSQWVLFCQEHHR-UHFFFAOYSA-N 253.345 3.850 0 50 CHAA c1ccc(-c2nnc(CN3CC[C@H]3c3cccs3)o2)cc1 244852607 UVPRQBFGILHCIS-ZDUSSCGKSA-N 297.383 3.745 0 50 CHAA CC1(C)CC(NCCCc2ccccc2F)CC(C)(C)N1 826626652 DPHBYZGUBOLMBD-UHFFFAOYSA-N 292.442 3.657 0 50 CHAA CCOC(=O)c1cncc(-c2ccc(Cl)cc2)c1 74938295 NIALGMCPMKETDW-UHFFFAOYSA-N 261.708 3.579 0 50 CHAA in-vitro COc1ccc(OC)c(-c2ccc([C@H](C)NC(C)=O)cc2)c1 952968976 HIXBZHSEFNTKTR-LBPRGKRZSA-N 299.370 3.568 0 50 CHAA COc1cccc(N(C(=O)COC(C)C)c2ccccc2)c1 585124694 NICZQWYIKGXJTD-UHFFFAOYSA-N 299.370 3.785 0 50 CHAA CC(C)(C)c1ccc(OCCCN2CCCC2)cc1 2497276 MDTHCEKLWKWYKG-UHFFFAOYSA-N 261.409 3.849 0 50 CHAA C[C@](O)(CNCc1ccc2c(c1)CCC2)C1CCCCC1 1474112207 WUFKIRPKRREGAE-IBGZPJMESA-N 287.447 3.596 0 50 CHAA Cc1noc(C)c1CCN[C@@H]1CCC[C@H](C(F)(F)F)C1 129793233 DFPONRXTYWAOFY-NWDGAFQWSA-N 290.329 3.545 0 50 CHAA CCc1ccccc1CN1CCC(c2ccnc(O)c2)CC1 1772803947 GVJDICVGAFBUJS-UHFFFAOYSA-N 296.414 3.729 0 50 CHAA Clc1cccc(Cl)c1CNCc1ccccn1 5205264 RRCWDIUTWQOCHD-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA Cc1cccc(CN2CCC[C@H](Nc3ccc(F)cc3)C2)n1 12448129 YQAJEANRKGUCNZ-SFHVURJKSA-N 299.393 3.606 0 50 CHAA CCc1noc(C)c1C(=O)Nc1c(C)cc(C)cc1C 13326577 FRXKCCLKQXJPIJ-UHFFFAOYSA-N 272.348 3.723 0 50 CHAA CC[C@H]1CCc2sc(C(=O)Nc3cc(C)on3)cc2C1 13744273 RJDVZOXRTFPBAS-JTQLQIEISA-N 290.388 3.812 0 50 CHAA COc1ccccc1NC(=O)N1CCCc2cc(C)ccc21 16552269 UFCXIYGDYOJAHL-UHFFFAOYSA-N 296.370 3.988 0 50 CHAA O=C(N1CCc2sccc2[C@@H]1c1ccccc1)C12CC1C2 2325897901 MCUNZNVIWATLOZ-MNQCNDSGSA-N 295.407 3.632 0 50 CHAA CCOc1ccccc1C(=O)Nc1cccc(C)c1 128771 OVMMQUSWEDWNJT-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Brc1cc(Br)c2[nH]ccc2c1 390444 JBAQNCIQGHTHGK-UHFFFAOYSA-N 274.943 3.693 0 50 CHAA CCc1cccc(CC)c1NC(=O)Cc1ccccc1 398773 HWHDNVXLYPKXRN-UHFFFAOYSA-N 267.372 3.993 0 50 CHAA O=C(CSc1ccccc1)Nc1cc(Cl)ccc1O 468292 ZTYHFTWFJMEQBV-UHFFFAOYSA-N 293.775 3.776 0 50 CHAA CCOC(=O)N(Cc1ccccc1)c1ccccc1 1648327 ATIPBKCFGLKIGH-UHFFFAOYSA-N 255.317 3.850 0 50 CHAA CCCc1ccc(-c2csc(N)c2C(=O)OC)cc1 2387650 QFCWGVYJQBMRMX-UHFFFAOYSA-N 275.373 3.736 0 50 CHAA Cc1ccc(C)c(NC(=O)CCN(C)Cc2ccccc2)c1 2760774 YHOPAKGYXZDCID-UHFFFAOYSA-N 296.414 3.764 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)Nc1nc2ccccc2s1 2807441 WGXJLSXKUHGEQW-NSHDSACASA-N 298.367 3.702 0 50 CHAA CCc1cccc(NC(=O)CSc2ccccc2)c1 3383213 DZNQOLQIZUNZKS-UHFFFAOYSA-N 271.385 3.980 0 50 CHAA C[C@H](CCCC(C)(C)O)NC1C2CC3CC(C2)CC1C3 3683597 KSJXTMFEFVOTFC-XXXXFFMBSA-N 279.468 3.730 0 50 CHAA Cc1ccccc1CNC(=O)[C@H](C)SCc1ccccc1 4179452 YEUXWVUJXLGOAG-HNNXBMFYSA-N 299.439 3.933 0 50 CHAA CC(=O)c1ccc(NC(=O)c2csc(C)c2C)cc1 6255133 LQHYMMPBXDIYKP-UHFFFAOYSA-N 273.357 3.820 0 50 CHAA CC(=O)Nc1ccc2nc(-c3cccc(C)c3)oc2c1 6701543 KNEKJJKZERAOSH-UHFFFAOYSA-N 266.300 3.762 0 50 CHAA Cc1ccccc1CC(=O)N1c2ccccc2C[C@@H]1C 6741291 KRMVBIPISPQXMF-AWEZNQCLSA-N 265.356 3.515 0 50 CHAA CCCc1nnc2sc(-c3cc4ccccc4o3)nn12 6745317 GINGLXRAUVRCJH-UHFFFAOYSA-N 284.344 3.552 0 50 CHAA Cc1cccc(C(=O)Nc2cc(-c3ccccc3)no2)c1 8869644 ASAUYOCXDOKXRG-UHFFFAOYSA-N 278.311 3.902 0 50 CHAA C[C@H](CCc1ccc(O)cc1)NCCc1cccc(F)c1 23283188 JXINFYKMYHWWLQ-CQSZACIVSA-N 287.378 3.685 0 50 CHAA Cc1c(I)cccc1C(F)(F)F 59792185 RGOUOPUELKSWEC-UHFFFAOYSA-N 286.034 3.618 0 50 CHAA CCc1ccc(-c2csc(N3N=C(C)[C@@H](C)C3=O)n2)cc1 104158704 VASJPLKJADJPMP-SNVBAGLBSA-N 299.399 3.731 0 50 CHAA C(=C/c1ccco1)\c1ccnc(Nc2ccccc2)n1 67320904 ZCKVPXYNTVFCSR-CMDGGOBGSA-N 263.300 3.984 0 50 CHAA COc1ccc2oc(-c3ccccc3C)cc(=O)c2c1 5061534 SZVPPZIRTYDZBD-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA Cc1ccc2ncccc2c1CN(C)C1CCSCC1 216511709 WFCRQYUNTIJGMX-UHFFFAOYSA-N 286.444 3.871 0 50 CHAA Cc1cc(CN(C)Cc2oc3ccccc3c2C)on1 214974237 VRWGBDNRLVLEEO-UHFFFAOYSA-N 270.332 3.670 0 50 CHAA C[C@H]1CCN(C(=O)CC(C)(F)F)[C@@H]1c1cccc(F)c1 241926423 UGCYNSTZVGPEPQ-HZMBPMFUSA-N 285.309 3.781 0 50 CHAA Cc1cccc(OC2CCN(C(=O)c3ccoc3C)CC2)c1 77470823 ULZFJNSSDKESDO-UHFFFAOYSA-N 299.370 3.580 0 50 CHAA CCC(CC)[C@H](C)C(=O)Nc1cccc(CCC(=O)O)c1 263333205 MTGHTNKMCJZGDH-LBPRGKRZSA-N 291.391 3.715 0 50 CHAA O=C(c1cc(F)cc(F)c1)c1ccccc1Br 43210122 NHLZFQRSSRCKGQ-UHFFFAOYSA-N 297.098 3.958 0 50 CHAA COc1ccc(-c2cc(Cl)ccc2OC(C)C)nn1 96139965 IYVBWWRDBBEPSW-UHFFFAOYSA-N 278.739 3.593 0 50 CHAA COc1cccc2ccc(-c3cccc(CC(=O)O)c3)nc12 1242259789 BDFLNELYUINZNU-UHFFFAOYSA-N 293.322 3.538 0 50 CHAA C[C@H](c1ccc(-c2ccccc2C(N)=O)cc1)N1CCCC1 534636358 DFNYLMIIYAYKPZ-CQSZACIVSA-N 294.398 3.609 0 50 CHAA CN(C)[C@H]1CCC[C@@H](Nc2ccnc3c(F)cccc23)C1 302679183 OFIGVAQPECIACA-OLZOCXBDSA-N 287.382 3.659 0 50 CHAA OCc1ccc(OCc2cccc(F)c2)c(Cl)c1 461707 LFZXDGMGNGGFJO-UHFFFAOYSA-N 266.699 3.550 0 50 CHAA COC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 13327581 XWQBHJDKCQIWFE-UHFFFAOYSA-N 253.607 3.537 0 50 CHAA CC(C)(C)OC(=O)n1cc(C=O)c2c(Cl)cccc21 2563729 FSJLIFCBCGGQFT-UHFFFAOYSA-N 279.723 3.890 0 50 CHAA in-vitro Cc1cccc2nc(N3Cc4cncnc4[C@H](C)C3)sc12 952994550 WPFFBCKZUNNQIK-LLVKDONJSA-N 296.399 3.518 0 50 CHAA Cc1cc(NC(=O)[C@H]2CC[C@@H]2c2ccccc2)cnc1C 1875328924 SQFFMPRYPCYUTR-SJORKVTESA-N 280.371 3.831 0 50 CHAA CCCc1nc(C)c(CNc2ccc(C(C)=O)cc2)o1 888093165 FWVUDZCGCDZGPX-UHFFFAOYSA-N 272.348 3.750 0 50 CHAA Clc1cc2c(c(CN3CCCC34CCC4)c1)OCOC2 365636357 JHHCFEYSNVFQBL-UHFFFAOYSA-N 293.794 3.725 0 50 CHAA COc1ccc(C(=O)Sc2ccc(C)cc2)cc1OC 307131 IRERUYUCZHFHSG-UHFFFAOYSA-N 288.368 3.945 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1C 1077267 NLQHAMDSFLGUTD-HNNXBMFYSA-N 284.384 3.754 0 50 CHAA O=C1CC2(CCCC2)CC(=O)N1c1ccccc1Cl 2840898 GZKVJJZPBBGTKR-UHFFFAOYSA-N 277.751 3.554 0 50 CHAA Cc1ccc(Cl)c(OCCCCN2CCCC2)c1 2932308 GPUVIOWBBSFJJI-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA Cc1ccc(F)cc1NC(=O)CSc1ccccc1 3383220 BQBPECDJHQGEEG-UHFFFAOYSA-N 275.348 3.865 0 50 CHAA COc1ccccc1C(=O)Nc1ccccc1OC(F)F 3550669 ZNRIUQYOSCLOBB-UHFFFAOYSA-N 293.269 3.549 0 50 CHAA Cc1cccc(NS(=O)(=O)Cc2ccccc2Cl)c1 4742277 QUYLPFJXHJXZTD-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA O=C(OCc1cccc(Cl)c1Cl)c1ccco1 4841401 FJISSPFUXIMEAI-UHFFFAOYSA-N 271.099 3.943 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@@H]1C[C@H]2CC[C@H]1O2 225510135 TUYPUPLZXBOFKD-QRVDHSFSSA-N 296.414 3.763 0 50 CHAA COc1ccc(CN(C)[C@@H]2C[C@@H]2c2ccccc2)c(OC)c1 225542386 KIQHISXRKJPWKZ-QZTJIDSGSA-N 297.398 3.692 0 50 CHAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1 100078160 UWPMIBVQZDSYNA-JDPPGYRCSA-N 270.372 3.918 0 50 CHAA COc1cc2c(cc1C)[C@@H](c1sccc1C)CC(=O)N2 65380439 AIHIVSIDEYCNGM-LBPRGKRZSA-N 287.384 3.848 0 50 CHAA O=C1C[C@H](/C=C/C=C/c2ccc(Cl)cc2)c2c[nH]nc2N1 67673703 SNJLNMATSKRGIV-IWFLCBSFSA-N 299.761 3.759 0 50 CHAA CC(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cn1 65470263 TWSWFEOSFADUCQ-UHFFFAOYSA-N 254.333 3.632 0 50 CHAA Cc1ccc(Oc2ccccc2CCC(=O)O)cc1 170430 YPZDUVFPRLBCEP-UHFFFAOYSA-N 256.301 3.805 0 50 CHAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1 2770879 QVIOHUHOVGIIIK-RYUDHWBXSA-N 281.281 3.852 0 50 CHAA C[C@H]1C[C@H]1CC(=O)N(Cc1ccccc1)c1ccncc1 362026295 RLENUKIMIBGANO-HOCLYGCPSA-N 280.371 3.661 0 50 CHAA c1ccc(C(OCCN2CCCC2)c2ccccc2)cc1 33856899 TVHMTKGECLFVJE-UHFFFAOYSA-N 281.399 3.888 0 50 CHAA CC1(C)C[C@@H](OC=O)[C@]23CCC[C@@](C)(CC[C@@H]12)C3 256605704 WXBDWVKJVASAHR-XRGAULLZSA-N 250.382 3.935 0 50 CHAA COc1ccc2[nH]cc(CN3CCCCCC3)c2c1 261508411 SCAVQEYTRUNNEU-UHFFFAOYSA-N 258.365 3.553 0 50 CHAA Cc1cc(Br)cnc1OCc1ccccc1 91362237 IYQUGOYFVFTNMR-UHFFFAOYSA-N 278.149 3.732 0 50 CHAA in-vitro COc1c(C)cc(CN(C)c2ccnc(C3CC3)n2)cc1C 170624848 PFULLZGSUSZCOD-UHFFFAOYSA-N 297.402 3.616 0 50 CHAA CCN(CC)C(=O)/C=C/c1cccc2ccccc12 45843 PJVJESCEUZCGKW-OUKQBFOZSA-N 253.345 3.721 0 50 CHAA COc1cnc(C)cc1-c1ccc2sc(C)nc2c1 1875246628 SLGRHBVOCMNXNP-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA CCc1ccc(C(=O)Nc2nc3c(s2)CCCC3)s1 13331446 ZFXWHXYMJQPWJS-UHFFFAOYSA-N 292.429 3.898 0 50 CHAA Cc1cc(C)n(C(=O)C(c2ccccc2)c2ccccc2)n1 260755 LRHWFIRIQMURNE-UHFFFAOYSA-N 290.366 3.972 0 50 CHAA C[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1 10381642 YIRKVIDVZNHUJW-LBPRGKRZSA-N 295.342 3.550 0 50 CHAA Cc1ccc(CC(=O)N[C@@H](C)CCc2ccccc2)cc1 463937 NMBOYSMGGUZSCD-INIZCTEOSA-N 281.399 3.675 0 50 CHAA CC(C)c1ccccc1[C@@H](C)NC1=NC[C@@H]2CC[C@@H](C)CN12 2325864312 LZRQFANVRRUUIK-OAGGEKHMSA-N 299.462 3.931 0 50 CHAA C[C@H]1CCCC[C@H]1Cn1c(=O)sc2ccccc21 404904 JHEVLGJJLYARCJ-RYUDHWBXSA-N 261.390 3.889 0 50 CHAA CC(C)Oc1cccc(C(=O)N2CCc3ccccc32)c1 442779 CGNQOICBIPWJGE-UHFFFAOYSA-N 281.355 3.677 0 50 CHAA CCOC(=O)c1c(C)oc2cc(Cl)c(OC)c(OC)c12 431657 JPBCJOFFYXJTPS-UHFFFAOYSA-N 298.722 3.589 0 50 CHAA COc1ccc(NC(=O)Cc2cccc(C)c2)cc1Cl 6730647 PIBLJXSLDAIBCY-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CCc1ccccc1NC(=O)c1sc2ncccc2c1N 10010448 KNPXHMGUHQUUQO-UHFFFAOYSA-N 297.383 3.693 0 50 CHAA Cc1cc(N)ccc1C1CCN(C(=O)OC(C)(C)C)CC1 115361038 OLCJRLSBFJRSMZ-UHFFFAOYSA-N 290.407 3.692 0 50 CHAA CN1CCCC[C@@H]1Cn1cnc(-c2ccccc2)c1C1CC1 65406107 SSVOIILOKQILHB-QGZVFWFLSA-N 295.430 3.912 0 50 CHAA CC(C)n1cnc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)c1 252497285 QCYFVMCIUMQTSW-GDBMZVCRSA-N 289.423 3.649 0 50 CHAA O=C(Nc1ccc(OCc2ccncc2)cc1)C1CCCC1 354938857 GCVKCDLAVHCNLE-UHFFFAOYSA-N 296.370 3.789 0 50 CHAA COC(=O)c1cc(Cl)c2cccc(C(F)(F)F)c2n1 38537287 PDSWVGRWFMQPLK-UHFFFAOYSA-N 289.640 3.694 0 50 CHAA in-vitro COc1cc(C(C)=O)ccc1SCCc1ccncc1 123453796 VAFAGXOIAJFBOZ-UHFFFAOYSA-N 287.384 3.628 0 50 CHAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1 176644882 YDGXKTSYDWXTCZ-IUODEOHRSA-N 296.370 3.570 0 50 CHAA CCn1cc(-c2cccc([C@H](C)N3CCCC3)c2)cn1 426433685 QTUJYEYFFWAQTK-AWEZNQCLSA-N 269.392 3.727 0 50 CHAA COc1ccc(NC(=O)N2CC=C(C)CC2)cc1Cl 270193984 YWWKWXPUFBWHEE-UHFFFAOYSA-N 280.755 3.533 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)Nc1cccnc1Cl 299781190 TUVDQMFMWMHPGJ-LLVKDONJSA-N 279.771 3.698 0 50 CHAA Cc1nc(CNc2nc(C3CCCCC3)ns2)[nH]c1C 1348311239 HIAZCKVRPFWBSG-UHFFFAOYSA-N 291.424 3.538 0 50 CHAA Cc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1 470932 MBBXVRCTQGCTLI-UHFFFAOYSA-N 288.354 3.734 0 50 CHAA c1ccc(COCCCN2CCC[C@@H]3CCC[C@@H]32)cc1 170594612 QTKDBLKBFNDMTE-ROUUACIJSA-N 273.420 3.858 0 50 CHAA CNC(=O)C[C@@H](c1ccccc1)c1ccc(Cl)cc1 12385717 WKICJQJBKDLCJP-HNNXBMFYSA-N 273.763 3.608 0 50 CHAA CN(C)C(=O)C[C@@H](c1ccccc1)c1cccc(Cl)c1 14948779 SKEQGARNUJIZGZ-INIZCTEOSA-N 287.790 3.950 0 50 CHAA c1ccc(-c2cccc(OC[C@H]3C[N@@]3CC3CC3)c2)cc1 1875381093 KFTFXAZTORSYRF-UYAOXDASSA-N 279.383 3.827 0 50 CHAA C[C@@H]1C[C@H]1CN(C)C(=O)c1cc2c(s1)CC(C)(C)C2 2325873775 SWEYEDKILHIWHS-PWSUYJOCSA-N 277.433 3.601 0 50 CHAA Cc1ccc(-c2cccc([C@@H](O)Cn3ccnc3)c2)s1 2325879947 NIZZQFSYJKAQCZ-HNNXBMFYSA-N 284.384 3.654 0 50 CHAA COc1ccccc1NC(=O)c1cc2ccccc2o1 37937 UBABOSHNJXQEGT-UHFFFAOYSA-N 267.284 3.694 0 50 CHAA O=C(COc1ccc2ccccc2c1)c1ccc(O)cc1O 136923 PZWONDJKMIEKIL-UHFFFAOYSA-N 294.306 3.513 0 50 CHAA BrC1(Br)[C@H]2CCC=CCC[C@@H]21 1765161 STKCBSOKXZTMOU-YUMQZZPRSA-N 280.003 3.849 0 50 CHAA CC(C)(C)Nc1nc(Cl)nc(Cl)c1Cl 2975501 BNKMIPPLVGXMKG-UHFFFAOYSA-N 254.548 3.647 0 50 CHAA biogenic CCCOc1cccc(C(=O)Nc2cccc(F)c2)c1 2998062 UMXIBJVAESZPEW-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA Oc1ccccc1-c1csc(Nc2ccccn2)n1 4414026 FAXUAMIJKRBTRW-UHFFFAOYSA-N 269.329 3.654 0 50 CHAA CCOc1ccc(Cl)cc1CNCc1ccco1 4488576 PHTYQMRXMCYLGV-UHFFFAOYSA-N 265.740 3.622 0 50 CHAA COc1ccc(C)cc1NC(=O)NCc1ccc(C)cc1 6728070 QBZLLMQKVRLVKG-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA Cc1ccc(OCCCCN2C[C@@H](C)O[C@H](C)C2)cc1C 20168147 MPQYZXUZHVKOLR-IAGOWNOFSA-N 291.435 3.572 0 50 CHAA CN(CCOC1CCCCC1)CCOC1CCCCC1 25559102 FEGGAMGPNYYUJE-UHFFFAOYSA-N 283.456 3.617 0 50 CHAA CC(=O)c1sc(-c2ccc(Cl)cc2)cc1N 80698 DLQVOIFYJQATMI-UHFFFAOYSA-N 251.738 3.853 0 50 CHAA COC[C@H]1CCN(Cc2oc3ccc(C)cc3c2C)C1 215695663 RKCOGEIVCAASDP-AWEZNQCLSA-N 273.376 3.518 0 50 CHAA CC(F)(F)CC(=O)N1CCCC[C@H]1c1ccc(F)cc1 253433428 WTCZFVKQBOCBRG-ZDUSSCGKSA-N 285.309 3.925 0 50 CHAA Cc1cc(NC(=O)c2ccccc2)nc(-c2ccccc2)n1 253429354 SVVBUEHYRNBIQN-UHFFFAOYSA-N 289.338 3.704 0 50 CHAA Nc1nc(NC2CCCCC2)cc(-c2cccs2)n1 214081970 VVZCKBSIEHRXSS-UHFFFAOYSA-N 274.393 3.532 0 50 CHAA O=C(NCc1ccc(Cl)cc1)Nc1ccc(Cl)cn1 175812859 JBKTWOWSEIWSTL-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1cccc(C)c1[C@@H](OCCN(C)C)c1ccccc1 44559816 MDOKGWJPAAPILV-IBGZPJMESA-N 283.415 3.971 0 50 CHAA Cc1ccsc1-c1nc(-c2cnccn2)cs1 225455460 NBCPKQLXKGOJSD-UHFFFAOYSA-N 259.359 3.637 0 50 CHAA Cc1ccc2oc(-c3nc([C@@H]4CCOC4)no3)c(C)c2c1 96139818 PLUHPDUFDGJARY-LLVKDONJSA-N 284.315 3.604 0 50 CHAA Cc1ncn(C[C@@H](C)NC2(c3ccccc3)CCC2)c1C 170067278 FIXNBFCQYNWWRX-CQSZACIVSA-N 283.419 3.557 0 50 CHAA CCc1oc2ccccc2c1CN(C)[C@H](C)c1nnc(C)o1 170908914 ZXQPBNHYPZBEDI-LLVKDONJSA-N 299.374 3.880 0 50 CHAA COc1cccc(SC)c1NC(=O)CSC(C)(C)C 408521741 SGOQUHFTILCSPC-UHFFFAOYSA-N 299.461 3.887 0 50 CHAA CSc1cccc(CN(C)CCN2CCCC[C@H]2C)c1 1506402859 PXWYNQFNFTWSRB-OAHLLOKOSA-N 292.492 3.715 0 50 CHAA Cc1cnn(C2CCCC2)c1NC(=O)[C@H]1CC=CCC1 1506396585 CNTPDZXPIFQYCP-ZDUSSCGKSA-N 273.380 3.601 0 50 CHAA Cc1ccc(C)c(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1 445789 QPRPRBASVJQBFV-YBEGLDIGSA-N 295.313 3.787 0 50 CHAA Cc1nc(NC(=O)CCC2CCCCC2)nc(C)c1C 1875247125 KGTILHYYKKXOHQ-UHFFFAOYSA-N 275.396 3.701 0 50 CHAA O=C(Nc1ccccc1)Nc1ccn(-c2ccccc2)n1 5683986 ZGFBYYCQBLPNMZ-UHFFFAOYSA-N 278.315 3.516 0 50 CHAA COCCn1cc(C(=O)c2ccccc2)c2ccccc21 16475617 NBZMUGGRPWIGFQ-UHFFFAOYSA-N 279.339 3.519 0 50 CHAA CCOc1cc(C=O)ccc1OCc1ccc(C)cc1 86075 FIIGHSVEHALSOP-UHFFFAOYSA-N 270.328 3.785 0 50 CHAA in-vitro O=C(O)CCCc1ccc2c(c1)CCc1ccccc1-2 1594862 ATBNZVJRYSEKAE-UHFFFAOYSA-N 266.340 3.860 0 50 CHAA in-vitro Cc1ccc(F)cc1-c1ccc([C@@H]2OCCN[C@H]2C)cc1 863725054 GXWQNPLKCAPIIC-SCLBCKFNSA-N 285.362 3.851 0 50 CHAA Nc1ccccc1Sc1cc(Cl)nnc1Cl 337138 MHBYRKMAOVBKEN-UHFFFAOYSA-N 272.160 3.517 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1 29208 RGEVOBUFCUKOAC-UHFFFAOYSA-N 265.234 3.958 0 50 CHAA O=C(CCc1ccccc1)Nc1cccc(Cl)c1 383580 WNWRTBIACAYQKW-UHFFFAOYSA-N 259.736 3.911 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1cc(F)ccc1F 401964 BERHDRKTNDBTEC-UHFFFAOYSA-N 292.285 3.926 0 50 CHAA COc1cc(NC(=O)c2ccccc2Cl)cc(OC)c1 435924 RVEKIVIZXVABPX-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1ccc2c(c1)OCO2 467718 GFUHFJIWUDUYRF-UHFFFAOYSA-N 295.338 3.546 0 50 CHAA c1ccc2c(c1)CC[C@H](NCCc1c[nH]c3ccccc13)C2 2498870 DPDTXZNDKKOIDJ-SFHVURJKSA-N 290.410 3.858 0 50 CHAA CCCCNCCOCCOc1c(C)cc(Cl)cc1C 2981012 SZZDFNHPJPFCAE-UHFFFAOYSA-N 299.842 3.742 0 50 CHAA c1ccc(Cc2nn3c(-c4cccs4)nnc3s2)cc1 4511853 FNYPLWIYCHNNPA-UHFFFAOYSA-N 298.396 3.505 0 50 CHAA Cc1ccc(F)cc1NC(=O)Nc1ccc2c(c1)OCO2 6726677 GUQQMHUHQIDULD-UHFFFAOYSA-N 288.278 3.507 0 50 CHAA Cc1ccc(NC(=O)[C@H](C)Cn2nc(C)c(C)c2C)c(C)c1 8714419 ZEJQETOWJUXKNF-CYBMUJFWSA-N 299.418 3.700 0 50 CHAA C[C@@H](O)c1ccc(-c2cccc(-n3cccn3)c2)cc1 67975518 KVCZJIAMSXVKBB-CYBMUJFWSA-N 264.328 3.593 0 50 CHAA COc1cccc(F)c1-c1ccc(C(=O)NC(C)(C)C)o1 67740041 BMEDHMXHBZMMKL-UHFFFAOYSA-N 291.322 3.623 0 50 CHAA CCCn1cnc2cc(NCc3ccco3)ccc21 4757906 HBJPAECIWORRFG-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA CC[C@@H](Nc1cc(C)nc2ccnn12)c1cccs1 72453424 ZPZSPCOLPVZWHR-LLVKDONJSA-N 272.377 3.662 0 50 CHAA CCO[C@H](C)c1ccc(-c2ccc(C(=O)N(C)C)cn2)cc1 97679845 IDCBOANDZGLXAL-CYBMUJFWSA-N 298.386 3.548 0 50 CHAA CCCc1noc(-c2oc3cc(OC)ccc3c2C)n1 95371237 SSYOUSDDFLPWHN-UHFFFAOYSA-N 272.304 3.752 0 50 CHAA CCCCC(=O)c1ccc(Br)cc1F 74934350 WCMNQUAKMCMKJJ-UHFFFAOYSA-N 259.118 3.961 0 50 CHAA in-vitro COCCC(C)(C)NC(=O)C[C@@H](C)C1CCCCC1 170649062 FAINAOSZTXRGIJ-CYBMUJFWSA-N 269.429 3.524 0 50 CHAA Cc1cc(OCc2nccn2C(F)F)c2ccccc2n1 170612187 GWTFXNTYRGZWBW-UHFFFAOYSA-N 289.285 3.714 0 50 CHAA CSc1ccccc1C(=O)Nc1nccn1CC(C)C 194349468 QBWYAJYMIPHELN-UHFFFAOYSA-N 289.404 3.513 0 50 CHAA O=C(COc1ccccc1Cl)NC1CCCCCC1 361003 QTTPKPYUKNIZLJ-UHFFFAOYSA-N 281.783 3.558 0 50 CHAA Cc1ccc(C)c(/C=C2\N=C(c3ccccc3F)OC2=O)c1 325397 XQKWTXFCYJDDMO-YBEGLDIGSA-N 295.313 3.787 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1 441536 OZJHOSCCLOHJRA-RUDMXATFSA-N 289.281 3.625 0 50 CHAA ClC(Cl)(Cl)c1nc(-c2ccccc2)no1 2039764 DYLKAZGGQBPFEM-UHFFFAOYSA-N 263.511 3.563 0 50 CHAA in-vitro Cc1ccccc1NC(=O)NCc1cccc(Cl)c1 6726372 MWRVHVHIPWMHRE-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O 4521756 DNXHEGUUPJUMQT-KONPQCLYSA-N 270.372 3.817 0 50 CHAA biogenic,in-vitro CC(C)Cn1c([C@@H](O)c2ccccc2)nc2ccccc21 6753103 WTMMEAZWQXGTLL-KRWDZBQOSA-N 280.371 3.774 0 50 CHAA Cc1cc(NC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)cnc1Cl 859781473 QJOUJYCOJOBGIF-RBSFLKMASA-N 298.773 3.568 0 50 CHAA CCC1(CC)CCC(N[C@@H]2CCc3nccn3C2)CC1 651697661 OHYOWSQXAAZWOG-OAHLLOKOSA-N 275.440 3.537 0 50 CHAA C(/C=C/c1nc2cnccc2s1)=C\c1ccncc1 2325750024 MMLLDDULVDOXLW-ZPUQHVIOSA-N 265.341 3.813 0 50 CHAA O=C(O)c1ccc(-c2nc3ccccc3s2)s1 351255 GKBJZPGWTJQYCN-UHFFFAOYSA-N 261.327 3.723 0 50 CHAA COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 189781 ZGTJGDONIKWWKA-UHFFFAOYSA-N 268.268 3.594 0 50 CHAA biogenic CC(C)C(=O)Nc1cccc(-c2cn3ccsc3n2)c1 203500 GACXKBYMPFKXEK-UHFFFAOYSA-N 285.372 3.657 0 50 CHAA CC[n+]1c(C)n(-c2ccccc2)c2ccc(Cl)cc21 289570 FMFCBXDQAHUDTF-UHFFFAOYSA-N 271.771 3.900 0 50 CHAA Cc1cccc(NC(=O)CCC(=O)c2ccc(F)cc2)c1 451331 XKDRXUUPXXPKLX-UHFFFAOYSA-N 285.318 3.736 0 50 CHAA Cc1cc(C)cc(NC(=S)NC(=O)c2cccc(C)c2)c1 457243 MQXFRYYELADRCA-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA O=C(CCCc1ccccc1)NCc1ccc(Cl)cc1 457851 OWNOLRYIEBCRLL-UHFFFAOYSA-N 287.790 3.979 0 50 CHAA CCc1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1 486838 MMKFZHAYIMPDHG-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA CC(C)c1cc(Br)c2[nH]c(C(=O)O)cc2c1 4234963 SSSGGFJDQYICFI-UHFFFAOYSA-N 282.137 3.752 0 50 CHAA COc1cc(CNCc2ccccc2)cc(Cl)c1OC 4657534 CQTFTVQWSBEAHG-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA O=C(CCCc1ccccc1)Nc1ccc2[nH]ncc2c1 6700170 IUPHXUOKGYPASJ-UHFFFAOYSA-N 279.343 3.524 0 50 CHAA CCc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2 6741037 KZTFIHDMQCCISF-UHFFFAOYSA-N 298.342 3.930 0 50 CHAA Cc1ccc(C2=CN3c4ccccc4S[C@@H]3N2)cc1 101035864 YYBQKLKYRUONPU-MRXNPFEDSA-N 266.369 3.793 0 50 CHAA Cc1ccc(CCC(=O)NCc2ccccc2C)cc1 10339058 MCZOLOHVEFDUEL-UHFFFAOYSA-N 267.372 3.552 0 50 CHAA CC(C)N(C)c1ccc(CNc2noc3ccccc23)cn1 225515938 HNTKDAPWIKNWAB-UHFFFAOYSA-N 296.374 3.680 0 50 CHAA CC(C)=CCC[C@H](C)C[C@@H]1OC[C@@H](CN2CCCCC2)O1 20130672 BABQJPAGASLVKB-RCCFBDPRSA-N 295.467 3.986 0 50 CHAA CC[C@@H](C)NCCC(=O)Nc1cccc2ccccc12 65504754 RSFULAPJBJZFDW-CYBMUJFWSA-N 270.376 3.557 0 50 CHAA C[C@@H]1CCC[C@@H]2[C@H]1C2(Br)Br 71786850 DDLGYTAQJREHKY-QYNIQEEDSA-N 267.992 3.539 0 50 CHAA COCCC[C@@H]1CCCN(Cc2ccc3[nH]ccc3c2)C1 77340215 MIRILDZAJUYKBG-HNNXBMFYSA-N 286.419 3.807 0 50 CHAA CC(C)[C@H](C)NC1CCN(c2cccc(Cl)c2)CC1 32511617 UAKJDOFJJBVSNW-ZDUSSCGKSA-N 280.843 3.943 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccccc2)on1 815031 ZLVKFBHADIKPPB-CHWSQXEVSA-N 284.359 3.745 0 50 CHAA O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C3CCC(CC3)[C@H]2C1 71405641 BCRWGMUUCPDJKF-QDIASNEPSA-N 294.398 3.676 0 50 CHAA C[C@H](NC(=O)N(C)Cc1ccc(Cl)s1)C(C)(F)F 455252884 DCHPHHGATATXAQ-ZETCQYMHSA-N 296.770 3.587 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1 669368717 FRTLFBDOCJHNHY-AWEZNQCLSA-N 290.366 3.596 0 50 CHAA O=c1c2cccc(C(F)(F)F)c2ncn1C1CCCC1 584889718 GEFYVIVTSAKJHC-UHFFFAOYSA-N 282.265 3.530 0 50 CHAA Cc1nc([C@H](C)NC/C(=C\CC(C)C)c2ccccc2)n[nH]1 952868403 NFGYVMDAKFHRRA-MPMPPSQCSA-N 298.434 3.893 0 50 CHAA Cc1oc2ccccc2c1CNC(=O)C[C@@H]1C=CCC1 170596876 NFYLCXUYVKVNKB-CYBMUJFWSA-N 269.344 3.714 0 50 CHAA CCc1ccc(O)c(C(=O)N2CCC[C@]3(CC=CCC3)C2)c1 170626939 QRCADADDRCHIJN-LJQANCHMSA-N 299.414 3.917 0 50 CHAA O=c1ccc(-c2ccccc2)nn1Cc1ccc(Cl)cc1 5388301 WWUSDPLPFOKTLP-UHFFFAOYSA-N 296.757 3.612 0 50 CHAA COc1ccc(NC(=O)OC(C)(C)C)cc1Cl 5050232 JGPAKYOLDPBLQI-UHFFFAOYSA-N 257.717 3.696 0 50 CHAA COc1cccc(OCCCCn2cnc3ccccc32)c1 16490005 PFDBBGBPMKRZCV-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA Cc1scc(C(=O)N2CCc3ccccc32)c1C 16602383 FXBLSTHSGZGHGI-UHFFFAOYSA-N 257.358 3.568 0 50 CHAA Nc1nc2ccccc2cc1C(=O)Nc1cccc(Cl)c1 19943946 BGMFRTKBPBZPBN-UHFFFAOYSA-N 297.745 3.723 0 50 CHAA Cc1nn(C)c2c1[C@H](NC1CC3(CCCCC3)C1)CCC2 1857674586 OSBRKSGFDIZCQX-OAHLLOKOSA-N 287.451 3.808 0 50 CHAA CC(C)c1ocnc1C(=O)N[C@]1(c2ccccc2)CC1(C)C 857681806 RRLZBWOCXKUBAB-SFHVURJKSA-N 298.386 3.853 0 50 CHAA O=c1c2ccsc2ccn1Cc1nc2ccccc2s1 166445921 BOGIRCDLKUKDCG-UHFFFAOYSA-N 298.392 3.721 0 50 CHAA C[C@@H](O)c1cc(C(F)(F)F)ccc1Br 113214187 AUXUUPYNPNIXQA-RXMQYKEDSA-N 269.060 3.521 0 50 CHAA O=c1oc(-c2cccs2)nc2cc(Cl)ccc12 172922 ZRBLGTMUYZEIPC-UHFFFAOYSA-N 263.705 3.570 0 50 CHAA CCSc1nnc(NC(=O)CCC2CCCC2)s1 371993 GSOQNCDVRIXAMA-UHFFFAOYSA-N 285.438 3.559 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2)cc1OC 450982 FJFGWPLIVWWMJK-CYBMUJFWSA-N 299.370 3.503 0 50 CHAA Cc1nc2cc(NC(=O)NC3CCCCC3)ccc2o1 471068 YOVGCZXDORCIJC-UHFFFAOYSA-N 273.336 3.590 0 50 CHAA CCNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 475819 BPHDDXJKZJFUFO-UHFFFAOYSA-N 290.366 3.960 0 50 CHAA CC[C@@H]1CCCCN1C(=O)CCCc1ccccc1 860511 DILNABHPCIRKMY-MRXNPFEDSA-N 259.393 3.800 0 50 CHAA Cc1cccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)c1 2202581 NMSWQBHOTOTXRE-UHFFFAOYSA-N 292.382 3.757 0 50 CHAA biogenic O=C(CSc1ccc2ccccc2c1)N1CCCC1 2846142 GJSFSNOJSWXMEU-UHFFFAOYSA-N 271.385 3.554 0 50 CHAA c1ccc([C@H]2CCc3nnc(C4CCC4)n3CC2)cc1 2356167320 XCTSZBUOWDGPAE-AWEZNQCLSA-N 267.376 3.666 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)/C=C/c1ccc(F)cc1 4738344 LSQVROVJGLHLQI-NALFIARHSA-N 261.340 3.628 0 50 CHAA CCOC(=O)[C@H]1CCCCN1Cc1ccc(C(C)C)cc1 4838207 JGADOBIXRVNWFJ-QGZVFWFLSA-N 289.419 3.728 0 50 CHAA CC(C)Sc1ccccc1C(=O)N1CCCCC1 8498738 ZNGYYZGDVDVCJV-UHFFFAOYSA-N 263.406 3.813 0 50 CHAA COc1ccc(OC)c(NC(=O)CCc2ccc(C)cc2)c1 8908929 WBTPFDBBSIPSRR-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA Cc1ccc2cc(CNCCC[C@H]3CCC[C@H]3O)ccc2n1 225464842 RTJZBTCZMSASQC-VQIMIIECSA-N 298.430 3.574 0 50 CHAA Cc1ccc(NC(=O)OC(C)(C)C)cc1N[C@@H]1CCOC1 307660439 UKTHJOFAZOCSJY-CYBMUJFWSA-N 292.379 3.543 0 50 CHAA COc1cccc2c(C)cc(N3CCC[C@@H](C)C3)nc12 23634380 CXRHQGJWSSLUNE-GFCCVEGCSA-N 270.376 3.788 0 50 CHAA CC(=O)C[C@H](CC(=O)NC1CCCCC1)c1ccccc1 374618 ODUQZSWDJNIIIG-MRXNPFEDSA-N 287.403 3.588 0 50 CHAA Cc1cc(Cl)ccc1Oc1ncccc1C(=O)O 2571144 JKKQLRXESWUKIY-UHFFFAOYSA-N 263.680 3.534 0 50 CHAA CC[C@@H](NC(=O)N1CCC2(CCC2)CC1)c1nccs1 376743048 KIOSXYAIWNNLKU-GFCCVEGCSA-N 293.436 3.570 0 50 CHAA CC(C)OC[C@H](C)NCc1csc2ccccc12 337335720 LQXWFMMPPRWRKD-LBPRGKRZSA-N 263.406 3.804 0 50 CHAA Cc1ccc(-c2n[nH]cc2CNCC2(C(C)C)CC2)o1 175802648 BYJHMRCKLHHDGJ-UHFFFAOYSA-N 273.380 3.504 0 50 CHAA CCn1nc(C)nc1-c1cccc(Cl)c1Cl 426487620 WHWPZYPCKZBBBG-UHFFFAOYSA-N 256.136 3.580 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25CC=CC[C@]12[C@H]5[C@H]34 247920086 XMXRUOZBHCNPLA-GCSNKARASA-N 292.378 3.727 0 50 CHAA CC[C@@H](NCc1nc(C)c(C)s1)c1c(C)noc1C 182408233 PUSXTLAQJIGHCC-GFCCVEGCSA-N 279.409 3.606 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1cc2cc(OC)ccc2[nH]1 952990764 WXYRFSOWNHLTSG-AWEZNQCLSA-N 298.386 3.747 0 50 CHAA Cc1nc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)[nH]c1C 583034186 FQQAQLPRYGBWFO-RYUDHWBXSA-N 289.345 3.627 0 50 CHAA Cc1ccc(CNC(=O)Nc2cc(C)ccc2C)cc1 16551425 XHOBTZASAWBFEE-UHFFFAOYSA-N 268.360 3.934 0 50 CHAA CCn1c([C@H](C)Oc2ccc(C)c(C)c2)n[nH]c1=S 2522219 NKIRMRVLGUIHBU-NSHDSACASA-N 277.393 3.717 0 50 CHAA in-vitro C[C@H](CCc1ccccc1)NCc1ccc2c(c1)OCO2 4989507 IQQSZVDAPCWOQU-CQSZACIVSA-N 283.371 3.526 0 50 CHAA CC(C)(C)[C@@H]1CCC(=O)[C@H](C(=O)C#Cc2ccccc2)C1 32602648 CICOZPVPDDFBMS-CVEARBPZSA-N 282.383 3.639 0 50 CHAA COCCC1CCN(CCC2CCCCC2)CC1 1207262660 QHMLSKALQTXPSS-UHFFFAOYSA-N 253.430 3.705 0 50 CHAA O=C1C[C@@H](c2ccccc2F)c2cc3c(cc2N1)CCC3 94872 YDRIYWMIRZADEV-AWEZNQCLSA-N 281.330 3.789 0 50 CHAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)C 68405 OODGQTKDNJTQEK-UHFFFAOYSA-N 295.342 3.793 0 50 CHAA Cc1nn(C(=O)C2CC2)c(C)c1Sc1ccccc1 84730 ALILASMFVIFZIL-UHFFFAOYSA-N 272.373 3.701 0 50 CHAA CCOC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12 271879 LACRTLJNSBXKQZ-UHFFFAOYSA-N 293.322 3.784 0 50 CHAA Clc1cccc(NCn2cnc3ccccc32)c1 291628 SXKZFBSCQLVQJE-UHFFFAOYSA-N 257.724 3.759 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)s1 2772736 LEAZLIUXPJECNZ-RKDXNWHRSA-N 257.786 3.710 0 50 CHAA O=C(OCc1nc2ccccc2s1)c1ccccc1 1075932 OLEDMXDBAVQASQ-UHFFFAOYSA-N 269.325 3.653 0 50 CHAA CC[C@H](C(=O)NCCCc1ccccc1)c1ccccc1 3003806 SXIUAIIOTPDKMU-SFHVURJKSA-N 281.399 3.929 0 50 CHAA O[C@]12CCCC[C@@H]1[C@@H](c1ccc3ccccc3c1)NCC2 3684550 LNMZDLQETPKCDD-QRVBRYPASA-N 281.399 3.796 0 50 CHAA COc1ccc(CC[C@H](C)NCc2cccc(F)c2)cc1 4986980 QDHNOLCPGQGJBR-AWEZNQCLSA-N 287.378 3.945 0 50 CHAA CCCC(=O)Nc1nc2cc(Cl)ccc2s1 8560640 ACINYACELPYIAM-UHFFFAOYSA-N 254.742 3.688 0 50 CHAA C[C@@H](c1ccccc1)N(C)c1nnc(-c2ccccc2)n1C 225687766 IVQNHUPUJQLHQP-AWEZNQCLSA-N 292.386 3.680 0 50 CHAA CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 57233 SUZMCIRGERDWMV-UHFFFAOYSA-N 280.371 3.809 0 50 CHAA biogenic,in-vitro FC(F)(F)[C@H]1C[C@H](c2cccs2)Nc2ccnn21 2766465 KPMVYNZUQPQUAR-VXNVDRBHSA-N 273.283 3.605 0 50 CHAA Cc1ccc([C@@H](C)CCN2CC(c3ccccn3)C2)o1 72169156 LPZOEIHITLVMOB-ZDUSSCGKSA-N 270.376 3.576 0 50 CHAA CC[C@@H](C(=O)O)N(CC)Cc1ccc2ccccc2c1 262373619 KIQQITDHRYRWOK-INIZCTEOSA-N 271.360 3.525 0 50 CHAA Cc1ccc(Oc2nc(C)nc3scc(C)c23)cn1 133240841 XMXKFILEGSNCMK-UHFFFAOYSA-N 271.345 3.804 0 50 CHAA Fc1cc2[nH]ncc2cc1SCc1ccccc1 143057325 HVQNLMVZPJQGFB-UHFFFAOYSA-N 258.321 3.994 0 50 CHAA Nc1cnccc1-c1cc(OC(F)(F)F)ccc1Cl 96138085 QDQADDLLNLEVPW-UHFFFAOYSA-N 288.656 3.883 0 50 CHAA Cc1ccc2cc(CNCc3ncc(C)s3)ccc2n1 189364084 XGZMGEVRRQVFCJ-UHFFFAOYSA-N 283.400 3.598 0 50 CHAA Cc1csc2c(Oc3cncc(Cl)c3)ncnc12 192610801 KXVQUAOXTNFXBI-UHFFFAOYSA-N 277.736 3.840 0 50 CHAA Cc1nnc([C@@H](C)N[C@@H](C)/C=C/c2cccs2)s1 1615996629 YVIAKKWBFHRMQD-LOSXEJPUSA-N 279.434 3.661 0 50 CHAA O=C(NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2 4865516 KIARHHCFUPPAMF-UHFFFAOYSA-N 298.430 3.702 0 50 CHAA C[C@]12C[C@H]1CN(Cc1nc(-c3ccccc3)cs1)C2 1772810473 ICNPKMIETVVETR-XJKSGUPXSA-N 270.401 3.652 0 50 CHAA COc1ccc([C@@H]2C[C@H]3C[C@@H](c4ccccc4)N2O3)cc1 13371158 HMVKUDOMJCCSHK-SQNIBIBYSA-N 281.355 3.887 0 50 CHAA [O-][n+]1ccc(C(c2ccccc2)c2ccccc2)cc1 15442121 OCPWHHPNXAMDEA-UHFFFAOYSA-N 261.324 3.500 0 50 CHAA C[C@@H]1CCc2c(C(=O)Nc3ccncc3)csc2C1 16604370 AYEFOFDFVBDXCD-SNVBAGLBSA-N 272.373 3.520 0 50 CHAA O[C@]12CCCC[C@@H]1[C@@]1(O)CCCC[C@@H]1C1(CCCCC1)O2 12436943 GATCEJCAKDSFNO-AHCXZYCDSA-N 294.435 3.520 0 50 CHAA CC1(CCc2nc(-c3cnccc3C(F)(F)F)no2)CC1 904106164 KBSWNEORTXYUCF-UHFFFAOYSA-N 297.280 3.883 0 50 CHAA Clc1cccc2cc(OC[C@@H]3C[N@]3C3CCC3)cnc12 1875380434 OVWSCVWEYVTWCR-ORAYPTAESA-N 288.778 3.504 0 50 CHAA Fc1ccc(CN2CCC[C@@H]2c2ccsc2)cn1 372422577 QXIAKGQFUTXDON-CYBMUJFWSA-N 262.353 3.619 0 50 CHAA Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccccc2)c1 30690 FCMJKHWULBTGQQ-CQSZACIVSA-N 269.344 3.709 0 50 CHAA Cc1ccc(OCC(=O)N2CCCc3ccccc32)c(C)c1 444786 FNYXNTFEUKWUES-UHFFFAOYSA-N 295.382 3.662 0 50 CHAA C[C@@H]1CCCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1 463833 PLIJLLYEPHOWNY-GFCCVEGCSA-N 295.810 3.898 0 50 CHAA COc1ccccc1NC(=O)c1ccccc1C(F)(F)F 1187201 VEVFIRMZJLZYDL-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA O=C(C[C@@H](C(=O)O)c1cccc(Cl)c1)c1ccccc1 1397568 JPDTZXQICAHODL-CQSZACIVSA-N 288.730 3.781 0 50 CHAA COc1ccccc1C(=O)Nc1ccc2nc(C)sc2c1 1510142 NPPQGBWTDPZSRD-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2C(C)=O 2248935 UGZBJYJHXQUNDM-UHFFFAOYSA-N 293.322 3.860 0 50 CHAA Fc1ccc(OCCCCCCN2CCCC2)cc1 2898288 NMAPRKAVIGYTDD-UHFFFAOYSA-N 265.372 3.861 0 50 CHAA Clc1ccc(SCCOCCN2CCCCC2)cc1 3462293 RSWRBALYBXCPPU-UHFFFAOYSA-N 299.867 3.935 0 50 CHAA O=C(NCc1cccs1)c1ccc2ccccc2c1 3557905 NVXFNZPWMLPKEP-UHFFFAOYSA-N 267.353 3.831 0 50 CHAA CCCCc1cc(-c2nnc(S)o2)c2ccccc2n1 3646742 HNTRHPHSXKKCGS-UHFFFAOYSA-N 285.372 3.916 0 50 CHAA COc1ccc(NC(=O)NC2CCCCCC2)c(OC)c1 6730928 CHYOOUUVGRGWRT-UHFFFAOYSA-N 292.379 3.548 0 50 CHAA COCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1 8723084 XGAIFXIVPRYDNW-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CCC[C@H](C)c1c(-c2ccccc2)ncn1CCNC(C)=O 65396440 XXOMYMNKUJHGEV-AWEZNQCLSA-N 299.418 3.590 0 50 CHAA Cc1cc(C(=O)N2CCC[C@@H]2CC2CCCCC2)no1 145956405 KXAKRBJUJYJASF-CQSZACIVSA-N 276.380 3.558 0 50 CHAA N=c1c2c(n(Cc3ccccc3)c3ccccc13)CCC2 4321454 HHJPBEIGILDJNU-UHFFFAOYSA-N 274.367 3.658 0 50 CHAA biogenic CCCc1cc(C(=O)N(CC)Cc2ccncc2)cs1 6714187 PFEUKJBVJRBJEB-UHFFFAOYSA-N 288.416 3.758 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(F)c(Br)c1 72194466 XPHQSYXWFLVFDU-UHFFFAOYSA-N 290.132 3.935 0 50 CHAA CCOC1(C(=O)Nc2cnc3ccccc3c2)CCCC1 283850760 MJTWPKLUWWHWGP-UHFFFAOYSA-N 284.359 3.523 0 50 CHAA CC(=O)Nc1ccc2cc(Br)ccc2c1 130633976 CNNZNISXSGSKPS-UHFFFAOYSA-N 264.122 3.561 0 50 CHAA O=C1C2(CCCCC2)[C@H](N2CCCC2)[C@]12CC=CCC2 43215042 XPHRGMDHYLOARH-NVXWUHKLSA-N 273.420 3.711 0 50 CHAA CC(C)Oc1ccc(Br)c(F)c1F 261494318 UWISUSMHGTYZFD-UHFFFAOYSA-N 251.070 3.515 0 50 CHAA CC(=O)c1ccccc1C(=O)NCC1(CC(C)C)CCC1 362581644 WNCBRSLIPZKBHU-UHFFFAOYSA-N 287.403 3.835 0 50 CHAA C[C@@H](CCN1CCC[C@@H](c2cn[nH]c2)C1)c1ccccc1 221935785 SSIIDAABHMNGBG-DOTOQJQBSA-N 283.419 3.783 0 50 CHAA O=C(/C=C/c1ccccc1)N1CCC[C@@H](C(F)(F)F)C1 92871 KGACJAACYQJDGL-MMQHEFTJSA-N 283.293 3.501 0 50 CHAA COc1ccccc1OCCOc1c(C)cccc1C 2984256 PQXMRXKWSIOKGO-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA NCc1cccc(-c2nc(-c3ccccc3)cs2)c1 11851547 UIVBJRVVGHDQJQ-UHFFFAOYSA-N 266.369 3.936 0 50 CHAA CCn1c(-c2csc3c2CCCC3)n[nH]c1=S 13111480 HSOCTHYUPRPDNH-UHFFFAOYSA-N 265.407 3.568 0 50 CHAA CC(C)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 16156539 UIBNLKOODFRJCP-GASCZTMLSA-N 289.419 3.978 0 50 CHAA c1c[nH]c(-c2noc([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)n2)n1 328972869 AKTPWHDFKUUJFE-QJPTWQEYSA-N 272.352 3.534 0 50 CHAA CCN(C(=O)c1ncoc1C)c1ccc(C(F)(F)F)cc1 240444183 FWKUBDWLSNKQOL-UHFFFAOYSA-N 298.264 3.669 0 50 CHAA CC(C)(CO)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@@H]21 248174162 UUJKDBXPGVPHKQ-ZVDSWSACSA-N 264.409 3.545 0 50 CHAA biogenic Fc1ccccc1[C@H]1NCCc2c1[nH]c1ccccc21 19688758 HICUPXVNZAHKJG-MRXNPFEDSA-N 266.319 3.542 0 50 CHAA biogenic,in-vitro Cc1ccc(C)c([C@H](C)NC(=O)c2ccccc2F)c1 10542761 AKXOIVPOXLGFIN-ZDUSSCGKSA-N 271.335 3.934 0 50 CHAA Cc1cc2n[nH]cc2cc1-c1ccc(C2(O)CCC2)cc1 1875357239 YCVLQEWZQORSIW-UHFFFAOYSA-N 278.355 3.910 0 50 CHAA C[C@H](C(=O)N1CCC[C@@H]1c1ccccc1)c1cccc(O)c1 877870887 HPUGOECVQJDOMQ-KBXCAEBGSA-N 295.382 3.859 0 50 CHAA O=C(Nc1cnc(Cl)cc1Cl)[C@@H]1CC[C@@H]2C[C@@H]2C1 890996221 ADZGKESZTPVYDE-IWSPIJDZSA-N 285.174 3.763 0 50 CHAA O=C(NC[C@@H]1C[C@H]1C1CCC1)N[C@H]1CCCC2(CCC2)C1 2325843107 UPAJHNDMPSFSHG-JYJNAYRXSA-N 290.451 3.835 0 50 CHAA O=C1CCCc2c1cccc2-c1ccncc1Cl 2325855374 VHQHLCRRLSFFSN-UHFFFAOYSA-N 257.720 3.921 0 50 CHAA COc1ccccc1Nc1nc2c(s1)CCCC2 51611 LQLVHVMHQMPEIW-UHFFFAOYSA-N 260.362 3.774 0 50 CHAA CCCc1nc2c(o1)C[C@H](C[C@H](C)SCC)CC2=O 196786 KXVYGGBZZONUMV-WDEREUQCSA-N 281.421 3.904 0 50 CHAA Cc1ccc(C)c(CN2CCN(c3ccccc3F)CC2)c1 239604 MOXSMRPAPDXNGK-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@H]1c1ccccc1 460565 DUBRZIVUORENJU-DLBZAZTESA-N 299.801 3.802 0 50 CHAA CCCC(=O)Nc1ccccc1NC(=O)c1cccs1 462275 BPLSIQFWUZLNJJ-UHFFFAOYSA-N 288.372 3.739 0 50 CHAA Cc1cccc(-c2noc(-c3ccccc3F)n2)c1 467213 MBQMCGPVXJRANE-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA Clc1ccc(Nc2nc(-c3ccncc3)cs2)nc1 613108 LWISJGQYFFFIIN-UHFFFAOYSA-N 288.763 3.997 0 50 CHAA O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccn1 2860990 RWEIKSQLMMKJDJ-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA CCCCNC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 3995892 SIQBZSYIWWBCEK-JISDDCRVSA-N 278.440 3.691 0 50 CHAA O[C@H](c1ccc(F)cc1)c1ccc(Cl)c(F)c1 4242386 MCUPLIOWSWQUOC-CYBMUJFWSA-N 254.663 3.700 0 50 CHAA O=c1c(CN2CCCCCC2)coc2ccc(Cl)cc12 4988728 BZWCQUZVQHKTNF-UHFFFAOYSA-N 291.778 3.822 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1C 8040872 GVEBHAAVNPUPEA-JKSUJKDBSA-N 297.398 3.948 0 50 CHAA Cc1ccc(C[C@H]2CCCN2C(=O)Nc2ccncc2)cc1 113366103 YIUNAHWWDUZVPG-QGZVFWFLSA-N 295.386 3.629 0 50 CHAA COc1cccc2c1O[C@H]1c3ccccc3O[C@H]2[C@H]1C 100399663 XIEVWUKEQUCDRJ-JQAFLVLXSA-N 268.312 3.899 0 50 CHAA CCOc1ccccc1-n1nc(C)c(-c2ccccc2)c1N 1076030 SIWWLXUAPMCQLO-UHFFFAOYSA-N 293.370 3.829 0 50 CHAA O=C(Cc1ccc(Cl)cc1F)Nc1ccccc1F 71376332 APOUDAHZQDWGSC-UHFFFAOYSA-N 281.689 3.799 0 50 CHAA CSc1nc2nccc(-c3ccc4ccccc4c3)n2n1 39404040 NITHUQJJDDPFEV-UHFFFAOYSA-N 292.367 3.666 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCCc1ccc(Cl)cc1Cl 501199723 NGBSKEISGPFUDV-LLVKDONJSA-N 286.202 3.698 0 50 CHAA CCc1nc(NCCCOC(C)C)c2cc(C)sc2n1 41090647 SNSJYUZOEUZNOE-UHFFFAOYSA-N 293.436 3.789 0 50 CHAA Clc1cccc(Cc2cnc([C@H]3CCCCN3)o2)c1 96032185 LJSQCUJIFSBJLP-CQSZACIVSA-N 276.767 3.733 0 50 CHAA CCCC[C@H](CC)CNC(=O)Cc1ccccc1C 248142675 GACYQWNQYVBILR-HNNXBMFYSA-N 261.409 3.870 0 50 CHAA COC(C)(C)C[C@@H](C)NCc1c(C)ccc2ncccc12 670453893 JGAYDEPZCNNSME-CQSZACIVSA-N 286.419 3.836 0 50 CHAA COc1ccc(NC(=O)c2cc(F)ccc2F)cc1Cl 16649415 ACEBZJFFOWBKHN-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA CC(C)c1ccoc1-c1noc([C@]2(C)C[C@H]3CC[C@H]2O3)n1 568464585 CWYPHJBEOGFVCF-NSODJVPESA-N 288.347 3.662 0 50 CHAA Fc1ccc(N2CCC(N[C@H]3C=CCCC3)CC2)cc1F 1506422538 QCLQBAPAOAWILU-ZDUSSCGKSA-N 292.373 3.632 0 50 CHAA C=Cn1cc(CN[C@H](C)c2cc3cccc(F)c3o2)cn1 408514791 XSDGPQYAUVTCBM-LLVKDONJSA-N 285.322 3.720 0 50 CHAA Cc1ccc(C(C)C)c(OCc2nnc3n2CCCC3)c1 630061670 ZRIKEPSAPACPRK-UHFFFAOYSA-N 285.391 3.625 0 50 CHAA C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@H](C)O1 19607153 FAIAGMVQEOPUTH-UWVGGRQHSA-N 274.191 3.603 0 50 CHAA CC(C)c1ccc(CN(C)Cc2ccc(C(=O)O)o2)cc1 2325762361 YKZNTYFDPPSCKY-UHFFFAOYSA-N 287.359 3.733 0 50 CHAA O=C1Cc2c(-c3cccc(O)c3Cl)ccc(Cl)c2N1 2325821550 XZOPTVSYMZYSFM-UHFFFAOYSA-N 294.137 3.861 0 50 CHAA Cc1noc(C)c1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C 218489248 RNTDQYNXFZFFCK-KBPBESRZSA-N 289.375 3.831 0 50 CHAA C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1 137258 VYMXJPIDPRKQFO-MFKMUULPSA-N 251.757 3.649 0 50 CHAA O=C(Nc1ccc(Cl)cc1)NC1Cc2ccccc2C1 171393 OENIQFQLGRNWPW-UHFFFAOYSA-N 286.762 3.629 0 50 CHAA CCn1c(-c2ccc(OC)cc2)nc2ccccc21 194315 UATFBFQAUPUTHE-UHFFFAOYSA-N 252.317 3.732 0 50 CHAA COc1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 262662 FANVIQCUZMBUEB-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA O=C(Cc1ncc(-c2ccccc2)cn1)c1ccccc1 300020 KTEBRVWKILSSTG-UHFFFAOYSA-N 274.323 3.569 0 50 CHAA Cc1ccc(C)c(OCC(=O)Oc2ccc(Cl)cc2)c1 358998 DYNJWEIFEFMUFA-UHFFFAOYSA-N 290.746 3.941 0 50 CHAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1 379634 PXKQPHKMDSKKAF-CYBMUJFWSA-N 271.385 3.947 0 50 CHAA CCc1cccc(C)c1NC(=O)c1ccc(NC(C)=O)cc1 434699 PVAHQWZVQSEPSV-UHFFFAOYSA-N 296.370 3.768 0 50 CHAA CC[C@@H](C)NCCCOc1ccccc1OC(C)C 2821817 SWTVYLBHHVFUBF-CQSZACIVSA-N 265.397 3.631 0 50 CHAA COc1cccc(NC(=O)NC2CCCCCC2)c1 2857824 NJORTZPOOGEHIJ-UHFFFAOYSA-N 262.353 3.540 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)Nc2cccc(F)c2)c1 2881637 MWRWHJLIEISCQL-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA COc1cccc(OCCCCOc2ccccc2)c1 2904290 WONCITBNMXIOJZ-UHFFFAOYSA-N 272.344 3.933 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1C 6699499 OFWUMWJYXLGQGF-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccccc1F 6703419 QORVXYRAMKDAOT-OAHLLOKOSA-N 287.334 3.930 0 50 CHAA CC(C)C(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1 9231745 OIFALLMADQBIIE-UHFFFAOYSA-N 278.352 3.628 0 50 CHAA CC(C)CC[C@@H](c1ccccc1)N(C)C(=O)Cc1c[nH]cn1 55283922 WAJVMMQWOOFDLG-KRWDZBQOSA-N 299.418 3.588 0 50 CHAA O=c1c2ccccc2sn1-c1ccc(Cl)cc1 26740555 XZZLYYYXSWYYKL-UHFFFAOYSA-N 261.733 3.706 0 50 CHAA Cc1cc(C)cc(NC(=S)Nc2cc(C)ccn2)c1 7143293 ZPRVMFMWAFXWMY-UHFFFAOYSA-N 271.389 3.816 0 50 CHAA CC[C@H]1CCCCCN1C(=O)c1ccc(-c2ncon2)cc1 155513349 HGDQKZRUSWZRDV-HNNXBMFYSA-N 299.374 3.531 0 50 CHAA O[C@]12CCCC[C@@H]1[C@H](c1ccccc1C(F)(F)F)NCC2 43157569 BPSBHMXEIGURBC-ILXRZTDVSA-N 299.336 3.661 0 50 CHAA CSCCCNC(=O)Nc1cc(C)ccc1Cl 95503951 GNFDPQWMIWXTSP-UHFFFAOYSA-N 272.801 3.523 0 50 CHAA COC(=O)c1ccc(-c2ccc(F)c(OC)c2)cc1Cl 97757030 CZUVSTLHAJGVIE-UHFFFAOYSA-N 294.709 3.941 0 50 CHAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccncc1Cl 245446766 LLGNSNBENWELGK-UHIISALHSA-N 278.783 3.528 0 50 CHAA Cc1nscc1C(=O)N[C@@H]1CC(C)(C)c2ccccc21 182271629 FNNWVGIUTFQVNQ-CQSZACIVSA-N 286.400 3.604 0 50 CHAA Clc1cc(OCc2ccccc2)cc(Cl)n1 149184414 ZQQFOHVNHOYXQN-UHFFFAOYSA-N 254.116 3.967 0 50 CHAA C[C@H]1CCCC[C@@H]1CC(=O)Nc1c[nH]nc1C(F)(F)F 1471838657 RCYMZHYNPURXKZ-DTWKUNHWSA-N 289.301 3.583 0 50 CHAA CNCc1ccccc1OCc1ccc(Cl)cc1 5910042 OASATMBJKFGJQT-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2 12404800 TZWPNDBTKAFONR-UHFFFAOYSA-N 275.373 3.594 0 50 CHAA CC1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1 16602901 FFSHZFBEFOGJPB-UHFFFAOYSA-N 277.433 3.889 0 50 CHAA COc1ccc(Cl)cc1/C=C1/SC(=S)N=C1O 2536809 YCJQKTBKSKFQEJ-WEVVVXLNSA-N 285.777 3.678 0 50 CHAA Cc1nn(C)c2c1[C@@H](NC1CC3(CCCCC3)C1)CCC2 1857674585 OSBRKSGFDIZCQX-HNNXBMFYSA-N 287.451 3.808 0 50 CHAA COc1ccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1 514500 APOGNKGUPSRVJJ-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA O=C(Nc1ccccc1)c1cccc(-n2cc[nH]c2=S)c1 36378471 YDVGVOCKHNAJPE-UHFFFAOYSA-N 295.367 3.787 0 50 CHAA in-vitro Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1 86545 KGEAJPRQZWFCDT-UHFFFAOYSA-N 298.367 3.933 0 50 CHAA COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1 390703 KCCWFEBUXOXYST-UHFFFAOYSA-N 286.258 3.733 0 50 CHAA Cc1cc(C)nc(NC(=O)Nc2ccc(Cl)cc2)c1 433850 CBKDSIMWLPLELC-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccccc1 461687 DGGIRTJTQPHLGE-HOTGVXAUSA-N 285.774 3.760 0 50 CHAA CN(C(=O)c1ccc2ccccc2n1)c1ccccc1 3207049 YWKGLOQLXDEZJN-UHFFFAOYSA-N 262.312 3.511 0 50 CHAA Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)o2)no1 4854868 SUGBYJSSPTZCAB-UHFFFAOYSA-N 296.326 3.814 0 50 CHAA COc1cccc(NC(=O)N2c3ccccc3C[C@H]2C)c1 6698529 YMCKBTFYIMCPCL-GFCCVEGCSA-N 282.343 3.678 0 50 CHAA CC(C)(C)c1ccc2[nH]c(-c3nccs3)nc2c1 55324990 XFVPCBPLVSBRJZ-UHFFFAOYSA-N 257.362 3.984 0 50 CHAA CC(C)Oc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 10715474 HEGSFNOFVGIFQK-CQSZACIVSA-N 299.370 3.880 0 50 CHAA COC(=O)[C@@]1(C)[C@]2(C)c3cccc4cccc(c34)[C@]12C 100809515 LZCPNBGUKPUDNP-PIIMJCKOSA-N 266.340 3.562 0 50 CHAA Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)no1 21790748 SDOHDWXEWGZWEU-CQSZACIVSA-N 290.750 3.614 0 50 CHAA CC(C)Cc1ccc([C@H](C)C(=O)NC(C)(C)C)cc1 185534 IGKKVISEKRGBLP-ZDUSSCGKSA-N 261.409 3.903 0 50 CHAA Cc1nn(-c2cccc3ccccc23)c(=O)c2ccccc12 198193 ZFJSRIWDRGQODO-UHFFFAOYSA-N 286.334 3.847 0 50 CHAA biogenic CC(=O)c1ccc(Oc2noc(-c3ccccc3F)n2)cc1 4104960 QZJZLHNMOOJCRW-UHFFFAOYSA-N 298.273 3.871 0 50 CHAA C[C@@H](c1ccccc1-n1cccn1)n1ccnc1C1CC1 72144745 VULHJHKPBYQLEB-ZDUSSCGKSA-N 278.359 3.556 0 50 CHAA c1ccc(CCCCc2nn3c(C4CC4)nnc3s2)cc1 71551726 UNICKNNQKJEQOQ-UHFFFAOYSA-N 298.415 3.629 0 50 CHAA Brc1ccc([C@@H]2CNc3ccccc3O2)cc1 127828376 NGWJJSPOZWNEEM-AWEZNQCLSA-N 290.160 3.995 0 50 CHAA CC(C)C[C@@H]1CCCCCN1C(=O)c1cccc(N)c1 178589008 HVYKHZDKDVDBLG-INIZCTEOSA-N 274.408 3.700 0 50 CHAA COc1ccc(-c2cc(C)nc(C(C)C)n2)cc1F 426504643 TZRWSOXLVRYUES-UHFFFAOYSA-N 260.312 3.723 0 50 CHAA COC(=O)c1ccc(-c2ccc(F)c(C)c2)c(F)c1 97757256 RTQCILKFCKWCKM-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA COc1cc([C@@H]2OC[C@@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)ccc1O 245380189 SOHWVJPJRLXISV-NRAMMSJHSA-N 288.387 3.937 0 50 CHAA CC(C)Oc1cc(Br)c(F)cc1F 261494209 RYASCQVCFBMVSS-UHFFFAOYSA-N 251.070 3.515 0 50 CHAA Fc1ccc(CNCCCc2ccccc2F)cc1 475557732 DCTCXEQANGGWON-UHFFFAOYSA-N 261.315 3.687 0 50 CHAA CC[C@H](NCc1cnc(SC)nc1)c1cccs1 952982753 QRHNVBNYZZMTSP-NSHDSACASA-N 279.434 3.501 0 50 CHAA Cc1ccccc1NC(=O)COc1cccc(C)c1C 122172 RGPWQRDWPLFTGJ-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA CN(CCCOc1cccc(Cl)c1)C1CCSCC1 1529172283 BWSHLZPQRXROSU-UHFFFAOYSA-N 299.867 3.936 0 50 CHAA CC(C)c1nc(-c2nccn2-c2cccc3c2CCO3)co1 1772807139 JSKMNJLEWXXTLW-UHFFFAOYSA-N 295.342 3.586 0 50 CHAA Cc1cccc([C@H](Nc2nc(C)ncc2Cl)C2CC2)n1 1772708700 AQWBMPQLJBMRJK-CQSZACIVSA-N 288.782 3.705 0 50 CHAA COc1ccc(Cl)c2nccc(Br)c12 36075611 BCCYFKPZAHJIKQ-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA in-vitro C[C@H]1CCc2sc(C(=O)Nc3ccncc3)cc2C1 16602245 KZWGOQZSFQVHQL-JTQLQIEISA-N 272.373 3.520 0 50 CHAA CCC[C@H](NC(=O)c1ccoc1C)c1ccccc1 19865755 MLOYOCFYKLCGJT-HNNXBMFYSA-N 257.333 3.859 0 50 CHAA Cc1cc(C)c(C2=NO[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c(C)c1 169688223 WKLZNTYMDOPBSE-YOKBYHGQSA-N 255.361 3.761 0 50 CHAA in-vitro Fc1ccc(-c2nccn2CC[C@H]2CCCOC2)cc1F 1857683187 XJOZXMZVBMRQPG-GFCCVEGCSA-N 292.329 3.645 0 50 CHAA CCc1ccc2occ(C(=O)NCc3oc(C)nc3C)c2c1 348557516 RDFOQEAYUYEPRR-UHFFFAOYSA-N 298.342 3.530 0 50 CHAA Cc1cc(NC(=O)[C@@]23CCCC[C@@H]2C3)cnc1C(F)F 1262816483 YIQRJZDHYDTUQL-MEBBXXQBSA-N 280.318 3.846 0 50 CHAA C[C@H](Oc1ccccc1F)c1nnc2n1CC(C)(C)CC2 952881594 QBJPJUHJNLRUCI-NSHDSACASA-N 289.354 3.530 0 50 CHAA CCC1CCC(NC(=O)N[C@@H]2CCCC[C@@H]2C)CC1 1875342455 RZBZWAVHRZUEGN-VXGQWTEUSA-N 266.429 3.833 0 50 CHAA C[C@@H](Nc1cc(NCc2ccccc2)ccn1)[C@H]1CCOC1 1875310860 FFRZVTFTUTVXKD-ZBFHGGJFSA-N 297.402 3.531 0 50 CHAA O=C(CSc1nc2ccccc2o1)Nc1ccccc1 55265 YMSYXWPCDBRESY-UHFFFAOYSA-N 284.340 3.559 0 50 CHAA Cc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1 129495 JFEPYPGHXXDEMT-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA COc1nc(-c2ccccc2)c2cc(C)ccc2n1 229158 DTUSRJSYXKDFQF-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA Cc1cc(C)cc(NC(=S)NCCc2ccccc2)c1 306413 JHAPRSJTGNACTN-UHFFFAOYSA-N 284.428 3.833 0 50 CHAA CC[C@H]1CCCCN1C(=O)C[C@@H](C)c1ccccc1 1457005 HWWOCLKKOZDATO-ZBFHGGJFSA-N 259.393 3.971 0 50 CHAA CC(C)CCNC(=O)COc1ccc(Cl)cc1Cl 2086336 DGWMIHZATOZKGN-UHFFFAOYSA-N 290.190 3.535 0 50 CHAA CC[C@@H](C)NCCOCCOc1ccc2ccccc2c1 2822266 BIDIPKJEYOTRAV-OAHLLOKOSA-N 287.403 3.623 0 50 CHAA C[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21 3905688 GRMAEIFGYNRRLN-RMKNXTFCSA-N 290.342 3.563 0 50 CHAA CCC(=O)N[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1 3995799 RCYLUNPFECYGDW-FUHWJXTLSA-N 279.383 3.660 0 50 CHAA in-vitro c1ccc(Cc2ccc(OCCn3ccnc3)cc2)cc1 4810590 MWFRKGOVHDYIDY-UHFFFAOYSA-N 278.355 3.553 0 50 CHAA COc1cccc([C@H]2Nc3ccccc3C(=O)N2C(C)C)c1 54683459 ODQNUMQYSPBICX-KRWDZBQOSA-N 296.370 3.670 0 50 CHAA COc1ccc(Nc2ccc3ccccc3n2)cc1 59280144 GQACZYQLUYMKPJ-UHFFFAOYSA-N 250.301 3.987 0 50 CHAA CC(C)(C)c1ccccc1C(=O)NNc1ccc(F)cc1 137183874 GZRPWDXJAWWRDS-UHFFFAOYSA-N 286.350 3.880 0 50 CHAA CCc1noc(C)c1NC(=O)N1C[C@H](C)[C@@H]1c1ccccc1 120235285 UTKBNAYLYQRKPG-MEDUHNTESA-N 299.374 3.770 0 50 CHAA CN(C)CCCN1c2ccccc2CCc2ccccc21 20245 BCGWQEUPMDMJNV-UHFFFAOYSA-N 280.415 3.875 0 50 CHAA biogenic,fda Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F 1467 NOOCSNJCXJYGPE-UHFFFAOYSA-N 296.248 3.851 0 50 CHAA biogenic,in-man C[C@@H](CC(C)(C)c1ccccc1)Nc1cnccn1 301131036 UQQUMEIGQRAWCG-ZDUSSCGKSA-N 255.365 3.645 0 50 CHAA C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O 4156653 BHTWZQKERRCPRZ-RYRKJORJSA-N 270.372 3.762 0 50 CHAA biogenic,in-vitro Nc1ncccc1CN1CCCCC[C@@H]1c1cccc(F)c1 215128705 AWNUNOMNQZSAMF-QGZVFWFLSA-N 299.393 3.920 0 50 CHAA COC1CCN(Cc2ccccc2OC2CCCC2)CC1 216066064 YLQAMZDVXFEQBH-UHFFFAOYSA-N 289.419 3.619 0 50 CHAA CSc1cccc(CN(C)C(=O)N[C@H](C)C(C)C)c1 426550661 QOYGVLXKJIZZIW-GFCCVEGCSA-N 280.437 3.594 0 50 CHAA CCCOc1c(F)cc(Br)cc1F 95915492 NKSUOXIHAGRDGG-UHFFFAOYSA-N 251.070 3.516 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@@H]3[C@H]45 247868279 BYMOLZMTZMIORZ-PXLUNZKZSA-N 292.378 3.727 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2N 245229299 SXFQJBRXNODJBV-GVIBCLJVSA-N 289.463 3.637 0 50 CHAA biogenic N[C@@H](c1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1)C1CCC1 629729807 FBBHVWYMIPIEBE-CQSZACIVSA-N 295.308 3.895 0 50 CHAA Cc1nc(C)c(-c2nc(CC(C)C)nn2C(C)(C)C)o1 952967825 CBZNJCOAERQUDB-UHFFFAOYSA-N 276.384 3.503 0 50 CHAA C[C@@H](c1cccc(O)c1)N(C)Cc1cc(O)cc(Cl)c1 1474385373 FLWVJQABDHFJOG-NSHDSACASA-N 291.778 3.944 0 50 CHAA CNCCCCOc1cccc(Oc2ccccc2)c1 2844569 ZIAAAJKPQJIVSP-UHFFFAOYSA-N 271.360 3.857 0 50 CHAA CC[C@@H]1CCCCN1C(=O)Nc1cccc(F)c1 6698890 CWVYOAHALVXIOG-CYBMUJFWSA-N 250.317 3.622 0 50 CHAA Cc1cccc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)n1 1772804290 LFSFMRKPEWWLOD-ZDUSSCGKSA-N 291.354 3.566 0 50 CHAA CCN1CC[C@@H](n2ccnc2-c2ccc(C)c(Cl)c2)C1 1857732328 LXUFDRUJEVZJPI-CQSZACIVSA-N 289.810 3.779 0 50 CHAA CC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 37939 RKYMAFVQPILVSG-UHFFFAOYSA-N 279.295 3.888 0 50 CHAA FC(F)(F)[C@@H]1CCC[C@@H](c2nnc(-c3cccnc3)o2)C1 1117195356 SELSOOSOFGJYLO-MWLCHTKSSA-N 297.280 3.968 0 50 CHAA O=C(O)/C=C/c1cc(Cl)cc(Br)c1Cl 575680904 MAAWUZBAGKOHSP-OWOJBTEDSA-N 295.947 3.854 0 50 CHAA CC(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 5380308 GPWYOGIKBATJLT-UHFFFAOYSA-N 289.375 3.771 0 50 CHAA CC(F)(F)c1ccnc(Nc2ccc3[nH]ccc3c2)n1 2325854127 OYJAONZJYCCOID-UHFFFAOYSA-N 274.274 3.813 0 50 CHAA O=c1c2oc3ccccc3c2cnn1[C@@H]1C[C@H]2CC[C@H]1C2 899353720 XFYCWNDEFPHWSX-COPLHBTASA-N 280.327 3.504 0 50 CHAA Cc1ccccc1-c1nc2ccc(Cl)cc2c(=O)o1 260998 WWQLUPYGHYFLAX-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA COc1cc(SC)ccc1C(=O)NC1CCCCCC1 337739 CUCVXFVDELDIQB-UHFFFAOYSA-N 293.432 3.870 0 50 CHAA O=C(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2143233 CWUXLDOMGYBJFB-UHFFFAOYSA-N 272.946 3.649 0 50 CHAA O=Cc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3676479 IPXFBRJMPVSEMF-UHFFFAOYSA-N 258.129 3.929 0 50 CHAA COc1ccc(C(F)(F)F)cc1NC(=O)CC(C)C 4838798 UTGFLDQXENLIAB-UHFFFAOYSA-N 275.270 3.699 0 50 CHAA CC[C@H](CO)N(CCc1ccccc1)Cc1cccs1 55357869 OVHPHCDHIFHRMC-MRXNPFEDSA-N 289.444 3.564 0 50 CHAA C[C@@H](N[P@@](C)(=O)c1ccccc1)c1ccccc1 101013543 FWGLYSIXSWYMEO-ACJLOTCBSA-N 259.289 3.571 0 50 CHAA CCc1ccc(CN[C@@H]2CCCc3cnn(C(C)C)c32)cn1 606446284 MXWPVIMIOASQOL-QGZVFWFLSA-N 298.434 3.589 0 50 CHAA C(=C/c1csc(-c2cccs2)n1)\c1ccncn1 157256725 FWSSEKCHKPHASF-ONEGZZNKSA-N 271.370 3.832 0 50 CHAA FC(F)(F)c1cccc(Nc2ccnc(Cl)n2)c1 40448064 GDUOQVTYODIQLI-UHFFFAOYSA-N 273.645 3.892 0 50 CHAA COc1cccc(OCCc2ccc(C(F)(F)F)nc2)c1 91769844 KLTFXKXMIYCDIX-UHFFFAOYSA-N 297.276 3.731 0 50 CHAA FC(F)(F)c1cc(Br)cc(Cl)n1 95495785 JYWXFFQZXLODDU-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA CC[C@@H]1C[C@H]2CCN1[C@@H]([C@H](O)c1ccnc3ccccc13)C2 247694078 YGSPYMMGHMAUNZ-TWKYDXJASA-N 296.414 3.531 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@H]1[C@@H]2C 245380291 VRAQFSFGVZLHAG-GONLNZINSA-N 286.371 3.951 0 50 CHAA CNC(=O)c1ccc(-c2c[nH]c3c(C)cccc23)cc1 534655266 QQECGZMWCIGAML-UHFFFAOYSA-N 264.328 3.503 0 50 CHAA FC(F)(F)Oc1cc(Br)cc2cccnc12 65337061 BRADLZHKEDVMNB-UHFFFAOYSA-N 292.054 3.896 0 50 CHAA in-vitro CCC(=O)c1cc(Br)ccc1OC(F)(F)F 85476715 XBWOEZQMXBRJDF-UHFFFAOYSA-N 297.070 3.940 0 50 CHAA in-vitro CCCC[C@@H](c1cccnc1)N(C)Cc1nnc(C)s1 1506413203 INNWMGFKIDAVFG-AWEZNQCLSA-N 290.436 3.605 0 50 CHAA Cc1cc(Cl)ccc1CNCc1nc(C)c(C)o1 220918632 IGJDDXBENIURML-UHFFFAOYSA-N 264.756 3.543 0 50 CHAA CC[C@@]12C[C@@H]1CN(Cc1ccc3cc(O)ccc3c1)C2 1775983739 ABCMPJWRMPCHCJ-AEFFLSMTSA-N 267.372 3.777 0 50 CHAA CC(C)Cc1nnc2sc(/C=C/c3ccccc3)nn12 11278870 FQBIUGQIRHUVKL-CMDGGOBGSA-N 284.388 3.555 0 50 CHAA Fc1ccc(N[C@H]2CCCN(C3CCSCC3)C2)cc1 15063524 SOJPUUBHPRGZDQ-HNNXBMFYSA-N 294.439 3.598 0 50 CHAA C[C@H]1CCc2c(C(=O)Nc3cccnc3)csc2C1 16580654 BPIKTSGRRXZEIH-JTQLQIEISA-N 272.373 3.520 0 50 CHAA CC[C@@H]1C([Sn](C)(C)C)=CC[C@H]1C 169829378 CEXAFSFFYJTIPI-PCZIFVQPSA-N 273.008 3.856 0 50 CHAA CCC[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccccc1 1875275448 WBFYOAFMQLZIIA-ZACQAIPSSA-N 294.398 3.843 0 50 CHAA CC(C)(C)c1nccn1Cc1nc2ccccc2s1 71753715 OJOSNXHVRFXJPF-UHFFFAOYSA-N 271.389 3.839 0 50 CHAA Nc1cnccc1-c1cncc2c(Cl)cccc12 2325855360 UNKBRGYISPQJFA-UHFFFAOYSA-N 255.708 3.532 0 50 CHAA Cc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1 307039 RSDMLVLCJKCMTK-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA CCc1ccc2nc(-c3ccncc3)cc(C(=O)O)c2c1 416402 ZTMORCBSJDCVCN-UHFFFAOYSA-N 278.311 3.557 0 50 CHAA O=C(Nc1ccc(F)cc1F)N1CCc2ccccc21 453162 PIMZMVRQDVLHDH-UHFFFAOYSA-N 274.270 3.559 0 50 CHAA CCOC(=O)Nc1sc(C)nc1-c1ccccc1 828170 IXKUYQKVBJOMNT-UHFFFAOYSA-N 262.334 3.687 0 50 CHAA O=C1c2ccccc2-c2cc(Br)ccc21 1698872 XWRAQISPRVFAQK-UHFFFAOYSA-N 259.102 3.661 0 50 CHAA CCC[C@H](NCC(C)C)C(=O)Nc1c(C)cc(C)cc1C 2495697 MXNCAQDYAWMWQF-INIZCTEOSA-N 290.451 3.965 0 50 CHAA COc1ccc(C[C@H](C)N[C@H]2CCCC[C@@H]2C)cc1OC 2498403 DBBKYSFKMHTXAC-DZKIICNBSA-N 291.435 3.803 0 50 CHAA Cc1cccc(-c2cc(N)n(-c3ccc(F)cc3)n2)c1 2532568 BIJSBZCJQGAYLA-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA CSc1ccccc1C(=O)NCCSC(C)(C)C 2872252 QCKYFXJZVICNJR-UHFFFAOYSA-N 283.462 3.670 0 50 CHAA CCCN(CCC)C(=O)Nc1ccc(F)cc1F 6727246 BQGXDFUGJBNDEG-UHFFFAOYSA-N 256.296 3.619 0 50 CHAA CCC[C@H](C)C(=O)Nc1nc2ccc(OC)cc2s1 9016136 SRNLPPAWUMYVLS-VIFPVBQESA-N 278.377 3.680 0 50 CHAA O=C(Nc1nc2cccc(Cl)c2o1)c1cccc(F)c1 67631100 NEJVZQOSCQHGMN-UHFFFAOYSA-N 290.681 3.873 0 50 CHAA COc1nccnc1-c1ccc([C@@H](C)N2CCCCC2)cc1 65489728 DTVUQVLKOBWZKQ-CQSZACIVSA-N 297.402 3.699 0 50 CHAA Cc1cccc(-c2cc(NC(=O)c3ccc(F)cc3)[nH]n2)c1 378247 QLPDOBMQOXKXHJ-UHFFFAOYSA-N 295.317 3.777 0 50 CHAA CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 968337 SEBMTIQKRHYNIT-UHFFFAOYSA-N 290.410 3.708 0 50 CHAA biogenic,world C[C@@H](c1cccs1)n1ccnc1-c1cccc(O)c1 71753045 SGZYKQUTHNASBX-NSHDSACASA-N 270.357 3.927 0 50 CHAA COc1ccc2c(c1)/C(=C\C=C1C=CN(C)C=C1)C=N2 334157086 DTOJGWRGDGMHBF-CPSFFCFKSA-N 264.328 3.694 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 252428238 VMYTXBKVYDESSJ-UEFGCPDKSA-N 288.431 3.879 0 50 CHAA Cc1cc([C@@H]2CCCCN2CCCc2ccco2)no1 299795046 KQCQECIBFLDAHY-INIZCTEOSA-N 274.364 3.736 0 50 CHAA CCNc1ccc(Oc2ccc3sc(C)nc3c2)nn1 1800411941 QMLWXIMRPDKVLH-UHFFFAOYSA-N 286.360 3.619 0 50 CHAA CCC(=O)c1ccc(OCc2ccc(F)cc2)cc1 5060012 RNDPZOVVJNDKFP-UHFFFAOYSA-N 258.292 3.997 0 50 CHAA Cc1ccccc1CC(=O)Nc1nc(C(C)(C)C)cs1 13323015 SITNEKXMXASJIB-UHFFFAOYSA-N 288.416 3.930 0 50 CHAA CN(Cc1cc(C2CC2)nc2ccccc12)C1CCOCC1 19146349 PTFPQFFXDKMCIK-UHFFFAOYSA-N 296.414 3.723 0 50 CHAA O[C@H]1CC[C@@H](n2ccnc2-c2cccc(C(F)(F)F)c2)C1 1875243680 SGGIVORQAZGIII-OLZOCXBDSA-N 296.292 3.655 0 50 CHAA CCn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O 3316229 KJXBXAGTUNSNBE-UHFFFAOYSA-N 288.397 3.807 0 50 CHAA in-vitro Cc1ccc(C(C)C)c(OC[C@H]2C[N@@]2CC2CC2)c1 1875381679 CZIIYLASSLZGRG-CRAIPNDOSA-N 259.393 3.591 0 50 CHAA C(=C/c1nn2c(-c3ccco3)nnc2s1)\c1ccccc1 4511815 BIXISWUWXHQLJV-CMDGGOBGSA-N 294.339 3.616 0 50 CHAA Cc1ccc(Cl)cc1NS(=O)(=O)c1cccs1 378906 MZCANGYKZADNNF-UHFFFAOYSA-N 287.793 3.511 0 50 CHAA CCN(C(=O)OCCCF)[C@H](C)c1ccc(F)cc1 841478106 SYNYOFWMDRFPOT-LLVKDONJSA-N 271.307 3.705 0 50 CHAA COc1ccc(Cl)cc1C(=O)N(C)Cc1ccccc1 30821 FBBDAMSXOLUQDG-UHFFFAOYSA-N 289.762 3.621 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2C(C)=O)cc1 313954 WXUHAMFKYRVZPC-UHFFFAOYSA-N 284.315 3.542 0 50 CHAA Cc1ccc(CC(=O)N2CCCc3ccccc32)cc1 463994 KJGLUIWVUNNLFK-UHFFFAOYSA-N 265.356 3.517 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 467635 YWNLOMZLBCZQCV-STQMWFEESA-N 295.810 3.817 0 50 CHAA Cc1ccc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)o1 474312 SCJXTXSOLZWCID-SNVBAGLBSA-N 273.307 3.709 0 50 CHAA CCn1c(SCCC(C)C)nc2ccccc2c1=O 2884716 DMOKCFSDCAHCKN-UHFFFAOYSA-N 276.405 3.555 0 50 CHAA O=C1C(=O)N(Cc2cccc3ccccc23)c2ccccc21 2941584 JZHKGMPFIUHFTK-UHFFFAOYSA-N 287.318 3.569 0 50 CHAA CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 10805349 VTEFEWJTQNCAJR-UHFFFAOYSA-N 286.331 3.517 0 50 CHAA Cc1noc(C)c1CC(=O)Nc1ccc(Cl)c(Cl)c1 9256764 KUFYMKSDHGRGKS-UHFFFAOYSA-N 299.157 3.779 0 50 CHAA Cc1ccc(NC(=O)c2cccc(O)c2)c(Cl)c1 20298990 SKSYBYRPGKHVEL-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA Cc1cc(CN2CCC[C@H](c3ccccc3)CC2)on1 66898249 WKYGYCQWKATKJP-INIZCTEOSA-N 270.376 3.753 0 50 CHAA CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1ccnc1 164 OWEGWHBOCFMBLP-AWEZNQCLSA-N 292.766 3.729 0 50 CHAA biogenic,world COC(=O)c1cnc(Sc2ccccc2)c(Cl)c1 168862 SBVZEAMHMGSABW-UHFFFAOYSA-N 279.748 3.673 0 50 CHAA Cc1cc(C)n(-c2cccc(-c3ccc(CN)cc3)c2)n1 32573363 XRGQENWUCCDYMC-UHFFFAOYSA-N 277.371 3.615 0 50 CHAA CC(C)(C)c1nccn1CC1CCN(C2CCCC2)CC1 71639309 XMVVEUNAPPPVTN-UHFFFAOYSA-N 289.467 3.835 0 50 CHAA CC[C@@H]1C(c2ccc(OC)cc2)=CC[C@@H](C(=O)OC)[C@H]1C 71772626 HFTICJLFJBIGSI-VBNZEHGJSA-N 288.387 3.934 0 50 CHAA COc1ccc2c(c1)/C(=C/C=C1C=CN(C)C=C1)C=N2 334157087 DTOJGWRGDGMHBF-LNKIKWGQSA-N 264.328 3.694 0 50 CHAA Cc1nc([C@@H]2CCCN2C(=O)[C@H]2CCC(C)(C)C2)cs1 336303810 YPFOMPOTRQPYKI-JSGCOSHPSA-N 292.448 3.941 0 50 CHAA CCO[C@@H](C)Oc1ccc2nc(Cl)ccc2c1 149036535 XABIJNPIHDWPAB-SECBINFHSA-N 251.713 3.650 0 50 CHAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@H]3CC[C@@]12C 257345614 CPKPUIIUQANSBI-HVCLVNRYSA-N 262.393 3.633 0 50 CHAA CCc1cc(Br)cc(Br)c1 60249284 IHFAYHLKBUGUOQ-UHFFFAOYSA-N 263.960 3.774 0 50 CHAA in-vitro CCSc1ccccc1NC(=O)[C@H]1CC12CCC2 952970286 KHYROLRWTLSCKD-LLVKDONJSA-N 261.390 3.927 0 50 CHAA CC[C@](C)(NCC[C@H]1CCCCO1)c1nc(C)cs1 170076836 QQIAVNYMQSXZIM-HIFRSBDPSA-N 282.453 3.626 0 50 CHAA CC(C)Oc1ccc(NC(=O)NCC(F)F)c(Cl)c1 187258261 OSUSNOBEITXXJR-UHFFFAOYSA-N 292.713 3.514 0 50 CHAA C[C@H](c1ccccc1)n1cc(Nc2ncncc2Cl)cn1 1651171558 FBDUPVZBRMNVEW-LLVKDONJSA-N 299.765 3.679 0 50 CHAA O=C(Nc1cccc(OC(F)F)c1)c1ccccc1F 2889957 YWJOMXUMUMMQLR-UHFFFAOYSA-N 281.233 3.679 0 50 CHAA CCCNC(=O)c1cc(-c2ccc(C)cc2)oc1C 11667577 LPIXOASYVQFLHD-UHFFFAOYSA-N 257.333 3.703 0 50 CHAA Fc1ccc(CN2CCc3ccccc3C2)c(F)c1 19536801 QBBLAPNBBNWOLZ-UHFFFAOYSA-N 259.299 3.523 0 50 CHAA CCCCOP(=O)(OCCCC)OCC[C@H](C)O 5821495 LJBNHONKIDIOPD-LBPRGKRZSA-N 282.317 3.515 0 50 CHAA in-vitro CCOC(=O)[C@@H](C)Sc1cc(C)c2cccc(C)c2n1 11907516 NLSAIKXXIYFTQZ-GFCCVEGCSA-N 289.400 3.895 0 50 CHAA Cc1cccnc1NC(=O)Cc1ccc(Cl)c(Cl)c1 12550808 ZSWGRQYAJPQXKN-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA Cc1noc(C)c1[C@H](C)Nc1nc(C(F)(F)F)cs1 301744248 WIBNYSFCOMGJKH-YFKPBYRVSA-N 291.298 3.940 0 50 CHAA Cc1[nH]c2c(C)ccc3c2c1CCN1C(=O)OC(C)(C)[C@@]31C 4727696 NNGLUQJLJFGADW-GOSISDBHSA-N 298.386 3.787 0 50 CHAA Cc1nc2ccccc2n1CCOc1ccc(F)cc1 233364 RZZOCRPOZNQGBC-UHFFFAOYSA-N 270.307 3.563 0 50 CHAA C[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1 396442 LABSAYPVJHVXER-SNVBAGLBSA-N 252.745 3.746 0 50 CHAA O=C(CCC1CCCC1)NCc1ccccc1Cl 618284 NMUZPTDWPXYZQQ-UHFFFAOYSA-N 265.784 3.927 0 50 CHAA Oc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 4253982 QEIRHBKKYVWAOM-UHFFFAOYSA-N 276.335 3.676 0 50 CHAA Cc1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1 6339420 CUPJJYIYWSECNT-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA Fc1ccc(-c2noc(CCc3ccccc3)n2)cc1 6703414 QAFRFMZBEAAICN-UHFFFAOYSA-N 268.291 3.661 0 50 CHAA Cc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)c[nH]1 65387959 KFQWMXSEPHNTBU-GFCCVEGCSA-N 255.365 3.542 0 50 CHAA CC(C)C[C@H]1COC(C(C)(C)C2=N[C@@H](CC(C)C)CO2)=N1 114623594 HVMXJQXADXIDCS-KBPBESRZSA-N 294.439 3.699 0 50 CHAA O=C(Cc1ccc2c(c1)CCC2)Nc1ccc2[nH]ccc2c1 171962644 RPNOHOUZGFGQSU-UHFFFAOYSA-N 290.366 3.838 0 50 CHAA c1nc(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)c2sccc2n1 230143535 QMQQHXJQEXKBSC-MPLKPFFPSA-N 285.416 3.928 0 50 CHAA Cc1ccc(Nc2nc(Cl)nc(NC(C)(C)C)n2)cc1 270572 QTGDVOOEMHTAPS-UHFFFAOYSA-N 291.786 3.787 0 50 CHAA biogenic CC(F)(F)CC(=O)N1CCCC[C@@H]1c1ccc(F)cc1 253433427 WTCZFVKQBOCBRG-CYBMUJFWSA-N 285.309 3.925 0 50 CHAA Cc1cccc2c(CCNCc3cccc(O)c3)c[nH]c12 174448271 ZXPCKUDJESFIHR-UHFFFAOYSA-N 280.371 3.514 0 50 CHAA CC(C)c1nc(CN(C)Cc2ccc3occc3c2)no1 77440424 LTAMJJORVCJGIL-UHFFFAOYSA-N 285.347 3.571 0 50 CHAA CCO[C@H](C)c1nccn1CCSC(C)(C)C 239761016 CJEXPLBWDOEHDV-LLVKDONJSA-N 256.415 3.512 0 50 CHAA COc1cccc(-c2nc(C)nc3ccccc23)c1OC 96166825 BVVLEINEVUMBAJ-UHFFFAOYSA-N 280.327 3.622 0 50 CHAA Cc1ccc([C@H](C)CCN(C)CCc2ccncc2)o1 97495114 UKSKTHUUFGISAO-CQSZACIVSA-N 272.392 3.651 0 50 CHAA Cc1ccnc([C@@H](NC(=O)[C@H]2CC[C@H](C)CC2)C2CC2)c1 534659704 XIFVGIDROKHPTF-NUTKFTJISA-N 286.419 3.784 0 50 CHAA CC(C)c1cc2c(F)c(Br)cnc2[nH]1 261509008 YZUYACONCWOCQC-UHFFFAOYSA-N 257.106 3.588 0 50 CHAA CCOc1cc2c(cc1Br)ncn2C(C)(C)C 74937767 UTWAHJMUSZXDKQ-UHFFFAOYSA-N 297.196 3.953 0 50 CHAA in-vitro O=C(c1ccccc1-c1ccccc1)N1CCCC1 618312 VVWNLFVAGHVRLA-UHFFFAOYSA-N 251.329 3.590 0 50 CHAA CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nccs1 13330535 YJSYDKKBUKSLAZ-NSHDSACASA-N 296.779 3.593 0 50 CHAA N=c1[nH]sc2ccc(-c3cnc4c(c3)CCCC4)cc12 2325802237 SKCGSIWTICKSQD-UHFFFAOYSA-N 281.384 3.650 0 50 CHAA NC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 283918 YOOQXVNSJQLHRB-UHFFFAOYSA-N 280.249 3.548 0 50 CHAA CCc1ccc(CN2CCN(c3ccccc3F)CC2)cc1 294142 JYRHOQLMCDJWOD-UHFFFAOYSA-N 298.405 3.710 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 378738 ATMLDQMLXLKDFK-NSHDSACASA-N 276.386 3.507 0 50 CHAA Cc1ccc(C(=O)CSc2ncnc3ccccc23)cc1 389383 QXHJWSCIWAEJQX-UHFFFAOYSA-N 294.379 3.913 0 50 CHAA Cc1sc2nc(-c3ccccc3F)oc(=O)c2c1C 445763 ZVKGLFPBLOCIKU-UHFFFAOYSA-N 275.304 3.672 0 50 CHAA NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1 2513117 GAZDAGUTSSIBIJ-UHFFFAOYSA-N 267.250 3.956 0 50 CHAA Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)O)c2c1 4174839 NASQRPYCEFNUAQ-UHFFFAOYSA-N 267.284 3.810 0 50 CHAA C[C@H]1CCCCN1c1ccc(NC(=O)c2cccnc2)cc1 4865864 QNFKINCVWMICML-AWEZNQCLSA-N 295.386 3.713 0 50 CHAA COc1ccc(C(=O)c2oc3ccc(N)cc3c2C)cc1 6645696 VCPXEDRLTIMQSM-UHFFFAOYSA-N 281.311 3.563 0 50 CHAA biogenic Cc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1 6667483 VRDRTVUWSKRXQT-VMPITWQZSA-N 292.426 3.830 0 50 CHAA CC[C@@H](C)N(C(=O)Cc1ccccc1OC)[C@H](C)CC 6731598 ACCCQESRSRYPGL-ZIAGYGMSSA-N 277.408 3.663 0 50 CHAA CC(C)[C@H](NC(=O)N[C@@H]1CCC12CCCC2)C(F)(F)F 417437410 RAAKNVWUFIOXQR-MNOVXSKESA-N 292.345 3.595 0 50 CHAA Cc1nc(Nc2nc3ccccc3s2)nc2c1CCC2 9090001 JIZLZFHLXYDEJX-UHFFFAOYSA-N 282.372 3.627 0 50 CHAA CCOc1cc(CN2C[C@@H](C)C[C@@H](C)C2)ccc1OC 23283309 WFGJHTWSAFUEAQ-OKILXGFUSA-N 277.408 3.572 0 50 CHAA CC(=O)c1c(N)cc(C(F)(F)F)cc1C(F)(F)F 8857430 POBCVRAJLJFLIX-UHFFFAOYSA-N 271.160 3.509 0 50 CHAA Cc1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1C 122183041 NLKQFLFMOYBZSV-INIZCTEOSA-N 296.414 3.599 0 50 CHAA CCCCCC[C@H](CC)C(=O)N1CCO[C@H]2CCC[C@H]21 253393334 WHABYKIYEGYECI-XHSDSOJGSA-N 281.440 3.763 0 50 CHAA COCC[C@@H]1CCCN(C/C=C/c2ccc(F)cc2)C1 215848827 ZRFZSHSDZQPUBQ-ICTCPBKTSA-N 277.383 3.587 0 50 CHAA CCOc1ccc(CN2CCC[C@H](COC)C2)cc1Cl 215034184 WHDFEKRYJMVYRP-AWEZNQCLSA-N 297.826 3.597 0 50 CHAA C[C@@]1(O)c2ccccc2[C@]2(C)C[C@H]1c1ccccc12 253595887 KDXRXFMOGDIKSH-RCCFBDPRSA-N 250.341 3.701 0 50 CHAA CCC[C@@H](C(=O)Nc1ccc(F)cc1)n1cccc1 952962724 JUWVUPPMLPCTFA-AWEZNQCLSA-N 260.312 3.607 0 50 CHAA CCc1cccnc1NC(=O)c1csc(C(C)(C)C)n1 269848449 DAZHSVSTZLZBTD-UHFFFAOYSA-N 289.404 3.650 0 50 CHAA CCc1nn(C)c(NC(=O)c2cccc3cc(C)oc23)c1C 1529120161 VJJZOBDULVVZEP-UHFFFAOYSA-N 297.358 3.598 0 50 CHAA CC[C@@H](C)Oc1ccccc1CNc1ccnc(C)n1 1704357400 RZPJWUBRMQWFIN-GFCCVEGCSA-N 271.364 3.574 0 50 CHAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1 430889 KFOCYQMPTOGCSL-UVTDQMKNSA-N 283.714 3.685 0 50 CHAA CC(C)(C)OC(=O)N1CCc2cccc(Br)c21 21982625 LHLSVTIQYUAATK-UHFFFAOYSA-N 298.180 3.747 0 50 CHAA in-vitro OC1=NC(=S)S/C1=C/c1c(F)cccc1Cl 1241064 KBELKNAFHSPQRM-XBXARRHUSA-N 273.741 3.808 0 50 CHAA CC[C@@H](C)NC(=O)c1ccc(-c2ccc(F)c(C)c2O)o1 1772708837 CQFWBVJSEBHYQQ-SECBINFHSA-N 291.322 3.628 0 50 CHAA COc1cc(C)oc(=O)c1-c1ccc(C(F)(F)F)cc1 15778858 LUJPMZKVKZUTES-UHFFFAOYSA-N 284.233 3.643 0 50 CHAA Cc1ccccc1-c1coc(-c2cccc(N)c2)n1 15869147 AZKITSUWDWWBSK-UHFFFAOYSA-N 250.301 3.899 0 50 CHAA CNc1cccc(-c2ccc([C@@H]3CCCC(=O)N3)cc2)c1 904805090 HVYCREZZTTXGFH-KRWDZBQOSA-N 280.371 3.737 0 50 CHAA Cc1cccc2c(-c3ccc(CCN)cc3)cncc12 1875349732 KMJOBQFRSZRZDL-UHFFFAOYSA-N 262.356 3.711 0 50 CHAA c1ccc([C@H]2C[C@@H]3C[C@H]2C[C@H]3NCC2CCOCC2)cc1 1875311234 QXGDMPDTURYMGN-INDMIFKZSA-N 285.431 3.585 0 50 CHAA COc1cccc([C@H]2CC(=O)Nc3cc(C)c(C)cc32)c1 36531 FKFAALVXZXNOBT-OAHLLOKOSA-N 281.355 3.786 0 50 CHAA Cc1cccc(OCC(=O)Nc2ccc(OC(C)C)cc2)c1 144446 QTXXEEZAHIJOLY-UHFFFAOYSA-N 299.370 3.800 0 50 CHAA CCc1nc(C)ccc1OC(=O)C1C2CC3CC(C2)CC1C3 445008 LQPPBMUDYILELC-UHFFFAOYSA-N 299.414 3.930 0 50 CHAA COc1ccc(NC(=O)c2cc(C)ccc2C)cc1 514619 RDMGRKBFHGUQEY-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA O=C(Nc1ccccc1)c1ccccc1Br 2485736 BHHGABOCAHPYMA-UHFFFAOYSA-N 276.133 3.701 0 50 CHAA CCCOc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2958208 FLZFCIRXBKKHKB-UHFFFAOYSA-N 290.750 3.776 0 50 CHAA Cc1noc(C)c1C(=O)Nc1cccc(C(F)(F)F)c1 3533494 LCWMOCQMMPMTDS-UHFFFAOYSA-N 284.237 3.563 0 50 CHAA CC[C@@H](C)N(Cc1cccnc1)Cc1cccc(O)c1 55099106 DPAGHYMEWIWBSW-CQSZACIVSA-N 270.376 3.588 0 50 CHAA O=C(O)CCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100243607 FRKSRQAWMIEBEW-ITSCGTHASA-N 287.197 3.585 0 50 CHAA O=C(Nc1ccccn1)C12CC3C[C@H](CC[C@@H](C3)C1)C2 101042951 AWOLXBUPSZYHME-YRFCHQJDSA-N 270.376 3.627 0 50 CHAA c1ccc(CCOc2ccccc2-c2ncc[nH]2)cc1 67817090 GNVKFIZLHHDZNB-UHFFFAOYSA-N 264.328 3.698 0 50 CHAA Cc1ccc(OCCCCN2C[C@H](C)O[C@@H](C)C2)cc1C 20168153 MPQYZXUZHVKOLR-IRXDYDNUSA-N 291.435 3.572 0 50 CHAA Cc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1 1383983 RMFPWYPUTRMOMU-UHFFFAOYSA-N 296.395 3.926 0 50 CHAA Cc1nnc(-c2ccccc2-c2ccnc3c2ccn3C)o1 72431036 WVDYUWBPGSOEFO-UHFFFAOYSA-N 290.326 3.599 0 50 CHAA CCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1 252480882 CFVWBABGRDWFLG-UHFFFAOYSA-N 294.354 3.570 0 50 CHAA O=C(C[C@@H]1CCCOC1)Nc1ccc(-c2ccccc2)cn1 192817225 DMOOPHCHQKHQHV-AWEZNQCLSA-N 296.370 3.504 0 50 CHAA CC(C)Oc1cncc(-c2ccc3c(c2)CCN3)c1 212563896 YIOIWKWCWLIIGU-UHFFFAOYSA-N 254.333 3.504 0 50 CHAA O=C1C=CC(=O)N1c1ccc(N=Nc2ccccc2)cc1 12359921 DVNPYLMPVFDKGZ-UHFFFAOYSA-N 277.283 3.531 0 50 CHAA c1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1 15952636 DRUMPVMKOJHDRC-UHFFFAOYSA-N 279.388 3.538 0 50 CHAA OC[C@H]1CCC[C@@H](n2ccnc2-c2cccc3cc[nH]c23)C1 1857728510 DWHXZHBMDDINNJ-DZGCQCFKSA-N 295.386 3.755 0 50 CHAA Fc1ccc2cc(-c3ccc4c(n3)CCC4)cnc2c1 1875249901 IYLDUGWMYFDCRU-UHFFFAOYSA-N 264.303 3.925 0 50 CHAA Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1 122887 PDCRUJGQDJKQDP-UHFFFAOYSA-N 262.312 3.674 0 50 CHAA in-vitro COc1ccc(OC)c(-c2[nH]c3ccccc3c2C=O)c1 12404979 WXRUGZWPCXALJF-UHFFFAOYSA-N 281.311 3.665 0 50 CHAA in-vitro FC(F)(F)COc1ncnc2c(Cl)cc(Cl)cc12 1857779397 MBIOZCMTJBHJSH-UHFFFAOYSA-N 297.063 3.878 0 50 CHAA Cc1cc(C)c(NC(=O)Nc2ccccc2)c(Cl)n1 54355 YHOKEJRVXHLRCY-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA COc1ccc(/C=C(/C(=O)O)c2ccc(Cl)cc2)cc1 11589321 BMBTWCRRKXKFMM-XNTDXEJSSA-N 288.730 3.974 0 50 CHAA Cc1ccc(-c2cnc(O)c3ccc(F)cc23)c(C)n1 2325821340 GNAQOLKZYTVYPR-UHFFFAOYSA-N 268.291 3.758 0 50 CHAA Fc1cnccc1SCCn1cc(-c2ccccc2)cn1 2325854717 RGLKYLWEMWIGRH-UHFFFAOYSA-N 299.374 3.877 0 50 CHAA CCN(C(=O)[C@H](C)Oc1ccccc1)c1ccccc1 30910 CDSCCBBZPYJYGE-AWEZNQCLSA-N 269.344 3.507 0 50 CHAA CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1 57269 UIMOXRDVWDLOHW-UHFFFAOYSA-N 285.265 3.658 0 50 CHAA in-vitro CC(C)CNC(=S)Nc1ccc(Cl)cc1Cl 301618 HIEYHXZXVMWEFA-UHFFFAOYSA-N 277.220 3.936 0 50 CHAA CCN(CC)c1nc(-c2ccncc2)nc2ccccc12 337363 IESLVRFIHGPJGL-UHFFFAOYSA-N 278.359 3.538 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2Cl)c1OC 496516 KYXRTCNYXFYDDH-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CCc1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 514122 NCWYKJDQEJJQTM-UHFFFAOYSA-N 291.297 3.545 0 50 CHAA CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 558020 QQIZDFMHQDWRPN-UHFFFAOYSA-N 286.297 3.654 0 50 CHAA CC(C)(C)c1cc(N)n(-c2ccc(Br)cc2)n1 2527281 FCDQYVXCGSUWJN-UHFFFAOYSA-N 294.196 3.515 0 50 CHAA CO[C@@H](C(=O)Nc1cccc(Cl)c1C)c1ccccc1 2982260 OGAFWOVNKLGESD-OAHLLOKOSA-N 289.762 3.975 0 50 CHAA COc1ccc(CCC(=O)Nc2ccc3c(c2)CCC3)cc1 3556158 ISAWAPHOSYXORO-UHFFFAOYSA-N 295.382 3.755 0 50 CHAA CC(=O)Oc1ccc(NC(=O)c2cc3ccccc3o2)cc1 4519998 VUSJHPWLCQSMRY-UHFFFAOYSA-N 295.294 3.610 0 50 CHAA CNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 4942887 KVRNDHJOFNNVSM-UHFFFAOYSA-N 256.132 3.973 0 50 CHAA COc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 4982744 DQVHMLVFTJQPBH-GOSISDBHSA-N 282.387 3.817 0 50 CHAA CC(=O)Nc1ccc2nc(-c3ccccc3C)oc2c1 6703330 VUVMYRDCVBBYLA-UHFFFAOYSA-N 266.300 3.762 0 50 CHAA c1csc(COc2ccc(CNC3CC3)cc2)c1 7524040 QKXZVMKHXOSLPL-UHFFFAOYSA-N 259.374 3.579 0 50 CHAA O=C(NCCCn1ccc2ccccc21)[C@H]1CC=CCC1 52894481 DIBJAGAMJGIQFM-INIZCTEOSA-N 282.387 3.504 0 50 CHAA CCOc1ccccc1C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101710299 MQGJHHCSHAIAKK-HOSILWTGSA-N 287.403 3.640 0 50 CHAA Cc1cc2nc(-c3ccc(F)cc3)cc(C(F)F)n2n1 2783934 XWJIRGSKDMNLNY-UHFFFAOYSA-N 277.249 3.781 0 50 CHAA CC[C@H]1CN(Cc2cc(F)cc(Cl)c2)CCN1C(C)C 72168070 ZIBFKRMCSCHCRY-INIZCTEOSA-N 298.833 3.784 0 50 CHAA FC1(F)CC[C@H](c2noc([C@@H]3C[C@H]3c3cccnc3)n2)C1 333846510 OLVYXTSYOYRLOX-ZMLRMANQSA-N 291.301 3.639 0 50 CHAA O=C(Nc1ccccc1CN1CCCC1)c1ccc(F)cc1 41970241 OPSBRAUXYUMWRZ-UHFFFAOYSA-N 298.361 3.674 0 50 CHAA Fc1cc(Br)c2[nH]c3c(c2c1)CCCC3 238554151 ABCSFWICHWXKQD-UHFFFAOYSA-N 268.129 3.948 0 50 CHAA CC(C)(C)c1nnc(NCc2coc(-c3ccccc3)n2)o1 91724724 LQSFSDJIWIYQRB-UHFFFAOYSA-N 298.346 3.634 0 50 CHAA O=C(NCc1ccc2occc2c1)N[C@@H]1CCCC[C@H]1F 661323814 YCRDFGFDGTZVAH-ZIAGYGMSSA-N 290.338 3.513 0 50 CHAA O=C(c1cc2ccccc2s1)N1CCC(F)(F)CC1 684517607 NNLOCLOUWRUDHH-UHFFFAOYSA-N 281.327 3.773 0 50 CHAA O=C(CCC1CCCCC1)Nc1ccc2[nH]ncc2c1 13322814 RZURGDKMLDSIHO-UHFFFAOYSA-N 271.364 3.862 0 50 CHAA CC(C)Oc1ccc(NC(=O)c2cccc(F)c2)cc1 5644351 RWKXYGOKHAXBOI-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA Cc1ccc(OCCCCN2C[C@H](C)O[C@H](C)C2)c(C)c1 16193425 BSCUWRHXLUUACY-CALCHBBNSA-N 291.435 3.572 0 50 CHAA CC(C)C1=NO[C@H](c2nc(-c3cccc(Cl)c3)no2)C1 19146250 VBESPLKHOZTUQE-LBPRGKRZSA-N 291.738 3.863 0 50 CHAA Cc1ccc(OCCCCCCN2CCOCC2)c(C)c1 19607280 WRBGHWQRJKDVDA-UHFFFAOYSA-N 291.435 3.575 0 50 CHAA Cc1cc(C(=O)N[C@@H]2CCCc3sc(Cl)cc32)on1 370667916 QZCDBMBGAZNWRW-SECBINFHSA-N 296.779 3.505 0 50 CHAA CC(C)c1ccc(-c2n[nH]c(-c3ccccc3N)n2)cc1 1775971270 QAPXZGYYRYMGAG-UHFFFAOYSA-N 278.359 3.844 0 50 CHAA CC1CCC2(CC1)SCC(=O)N2c1ccccc1 88282 CMAKZOWJUAXUJJ-UHFFFAOYSA-N 261.390 3.673 0 50 CHAA C[C@@H](c1ccccc1)n1c(CCCO)nc2ccccc21 12383930 IXKDNEGPEZPGGZ-AWEZNQCLSA-N 280.371 3.571 0 50 CHAA O=C(N[C@@]12C=C[C@@H](CC1)C2)c1ccc(-c2ccncc2)cc1 2325794873 UTDVDSCUYKXVOX-LIRRHRJNSA-N 290.366 3.587 0 50 CHAA Cc1cccc2c1C(=O)N[C@@H](c1cccc(C(C)C)c1)N2 877848895 XKGCSSFIWFMHEW-KRWDZBQOSA-N 280.371 3.973 0 50 CHAA O=C(c1ccccc1Cl)N1CCc2ccccc2C1 29254 KOMIWKBMNBXJQN-UHFFFAOYSA-N 271.747 3.539 0 50 CHAA O=C(OCc1c(Cl)cccc1Cl)c1cccnc1 618402 USTNFWOTUMUQQV-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA Cc1cccc(NCc2n[nH]c(=S)n2-c2ccccc2)c1 1440105 LHRLOMASZKBQCT-UHFFFAOYSA-N 296.399 3.850 0 50 CHAA COc1ccc(NC(=O)Cc2ccccc2C)cc1Cl 6725636 BKFLEUZSMJPHMG-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CC[C@H]1CCCCN1c1nnc(-c2ccc(C)s2)n1C 225687561 ISWWOETZWMLGSK-LBPRGKRZSA-N 290.436 3.621 0 50 CHAA CC1(C)C[C@H](c2[nH]cnc2-c2ccccc2)CCO1 65398864 KQUMIOCFCNGOFL-CYBMUJFWSA-N 256.349 3.749 0 50 CHAA O[C@H](c1ccccc1)c1cccc(C(F)(F)F)c1 156398 KRMIEGLFYDWJOT-CYBMUJFWSA-N 252.235 3.787 0 50 CHAA biogenic,in-vitro Clc1cccc(-c2nccn2CCc2cccnc2)c1 71759191 MKEFYHALOAWBPO-UHFFFAOYSA-N 283.762 3.841 0 50 CHAA CCOc1cc(C)c2cc(Br)ccc2n1 38537434 RISONBQHKATDEZ-UHFFFAOYSA-N 266.138 3.704 0 50 CHAA in-vitro CN(C)C[C@@H]1CCCC[C@H]1Sc1cccc(Cl)n1 43191071 NIKHTMIIWYEDBO-NWDGAFQWSA-N 284.856 3.948 0 50 CHAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(C)c2)on1 47322518 YWVZICIUBAONAG-OAHLLOKOSA-N 299.374 3.969 0 50 CHAA O=C(Nc1cccc(F)c1)c1cccc2c1CCCC2 238791261 BAOKXFURYUESJD-UHFFFAOYSA-N 269.319 3.957 0 50 CHAA C[C@H](c1ccc(-c2cc(N)ccn2)cc1)N1CCCCC1 96180396 VRESRDYBBFEJMU-CQSZACIVSA-N 281.403 3.878 0 50 CHAA Oc1cc(C2CC2)nc(SCc2cccc(F)c2F)n1 299836089 GDQKGVCSBBIFKK-UHFFFAOYSA-N 294.326 3.630 0 50 CHAA CCOc1cc(Br)cc(Br)c1 85223410 HEDQSPZEQCVFEQ-UHFFFAOYSA-N 279.959 3.610 0 50 CHAA in-vitro Cc1cc(C)c(CN(C)[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c(C)c1 170637229 CBNNSWWTCKVURO-JQHSSLGASA-N 287.447 3.857 0 50 CHAA COc1ccc(CNc2ncnc3cccc(C)c23)cc1C 170652379 LCHQDJCDAXTSHZ-UHFFFAOYSA-N 293.370 3.867 0 50 CHAA CC(C)SCCN1Cc2ccccc2OC(C)(C)C1 568911086 HUULPEKVZVIKIO-UHFFFAOYSA-N 279.449 3.801 0 50 CHAA Clc1ccccc1CN1CCc2ccccc2C1 19536508 FFVHTUGWVKEQQG-UHFFFAOYSA-N 257.764 3.898 0 50 CHAA CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCn1nnc2ccccc21 5376368 JDMBZFBJWZCYSH-VBQJREDUSA-N 287.407 3.866 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C(C)C)n2cccc2)cc1C 12137315 KPCZWMSGCJLOAZ-MRXNPFEDSA-N 270.376 3.941 0 50 CHAA c1c[nH]c(-c2noc([C@@H]3CC[C@@H]4CCCC[C@H]4C3)n2)n1 328972870 AKTPWHDFKUUJFE-SDDRHHMPSA-N 272.352 3.534 0 50 CHAA CCCCO[C@@]1(c2ccccc2)OC(=O)c2ccccc21 4143575 WLPFDUIJZSEKAF-SFHVURJKSA-N 282.339 3.875 0 50 CHAA CC[C@@H]1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1 8690492 DHJUDOCHINHUTQ-OAHLLOKOSA-N 290.432 3.851 0 50 CHAA c1ccc2[nH]c(CCSc3nc4ccccc4[nH]3)nc2c1 29039 YQQZGWBINJCVEO-UHFFFAOYSA-N 294.383 3.774 0 50 CHAA O=C(NCc1nc(-c2ccccc2)cs1)c1ccccc1 128203 XNRCEIBOXIEVLI-UHFFFAOYSA-N 294.379 3.740 0 50 CHAA Cc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2 1623610 AQNRLAMITQQAKZ-UHFFFAOYSA-N 284.315 3.676 0 50 CHAA CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OC 4056178 JPAKUZYUMUFDRP-MRXNPFEDSA-N 270.328 3.684 0 50 CHAA CCOc1cc(CNCc2ccco2)cc(Cl)c1OC 7523730 PJEZPPFGCMSMRS-UHFFFAOYSA-N 295.766 3.630 0 50 CHAA COc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c1 8480777 JUXKWJSXZKSBCJ-CQSZACIVSA-N 299.370 3.718 0 50 CHAA O=C(O)c1cccc(-c2ccc(Cl)cc2Cl)n1 65348584 APXQBASWXZPQAJ-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA Brc1ccc(-c2nc(C3CCCC3)no2)nc1 171793767 YOBQIBIXOCMOPI-UHFFFAOYSA-N 294.152 3.552 0 50 CHAA COc1ccc(CNC(=O)c2csc3ccccc23)cc1 2764350 UAZMVGZEEMBPFP-UHFFFAOYSA-N 297.379 3.840 0 50 CHAA CC(C)C[C@H](C)OC(=O)c1cccc(Cn2ccnc2)c1 253425143 PVLXNFHTPSBHEF-AWEZNQCLSA-N 286.375 3.523 0 50 CHAA Cc1cccc([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)c1 72117902 VGYRAQFSTIHYIM-OAHLLOKOSA-N 295.386 3.781 0 50 CHAA COCC[C@H]1CCCN(C/C=C/c2ccc(F)cc2)C1 215848871 ZRFZSHSDZQPUBQ-WPTTZPOMSA-N 277.383 3.587 0 50 CHAA CCc1ccc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 239338597 KUKVSHBNCMBBDX-XJKCOSOUSA-N 259.393 3.804 0 50 CHAA CSc1cccc(-c2ccc(C(=O)N3CCCC3)o2)c1 96162165 CYEILFZRGCOGHY-UHFFFAOYSA-N 287.384 3.905 0 50 CHAA Fc1ccc([C@H]2CCN2Cc2ccc(-c3cc[nH]n3)o2)cc1 97610238 IJYOEXHAWGZOCI-MRXNPFEDSA-N 297.333 3.756 0 50 CHAA CCOC(=O)Cc1cc(Cl)c(Cl)cc1OC(F)F 263624148 NVKNZPSUFAENLB-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA CCOC(=O)c1cc(Cl)c(OC(F)F)c(Cl)c1 263623902 LRFHGNSBYRIFTN-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA CCCn1ccc2c3ccc(OC)cc3nc-2c1C 367743831 QFGPVRWNFTZFLG-UHFFFAOYSA-N 254.333 3.868 0 50 CHAA COc1cc(C(=O)O)cc(-c2cc(C)ccc2F)c1 65350035 LCUKFALQXGSDAY-UHFFFAOYSA-N 260.264 3.508 0 50 CHAA in-vitro Cc1nsc(Nc2cnn(CC(C)C)c2C(C)C)n1 678406927 MMOYHMSRBJZFNK-UHFFFAOYSA-N 279.413 3.566 0 50 CHAA C[C@@H](CCCCCCCC[C@@H](C)C(=O)O)C(=O)O 2029355 VIOXNPPYWFKBCR-TXEJJXNPSA-N 258.358 3.549 0 50 CHAA CN(Cc1cccc2cnccc12)C(=O)NC1CCCCC1 1506412442 CUJDXFMENDPOAD-UHFFFAOYSA-N 297.402 3.709 0 50 CHAA CCCc1nc(N2CCC[C@@H](C(C)(C)C)CC2)no1 1529144169 PMHPIPRRVFAPQF-GFCCVEGCSA-N 265.401 3.675 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)Nc1ccc(F)cc1 432896 WYMUAHBBJOGNFC-XCVCLJGOSA-N 259.255 3.617 0 50 CHAA CC[C@@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1 3124330 BEQJCLACNHESOR-MRVPVSSYSA-N 260.259 3.625 0 50 CHAA COc1ccc(OCCOc2cc(C)ccc2C)cc1 4702026 GREXPSBTQRACQR-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2cc[nH]c2c1 1857686026 FGBQRDPKYIDZDV-MAZHCROVSA-N 282.387 3.724 0 50 CHAA CCc1onc(C)c1CNc1ccc(-c2cn[nH]c2)cc1 1776005308 HBXOJQGWDJFMQC-UHFFFAOYSA-N 282.347 3.548 0 50 CHAA Nc1ncc(Cc2cccc(Cl)c2Cl)s1 115844 FHYYBLWDYNACNA-UHFFFAOYSA-N 259.161 3.623 0 50 CHAA O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCC1 197395 UHMZALZVTWPKDP-UHFFFAOYSA-N 290.750 3.873 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2C)c1 363416 SAHHZBUIRVAMMZ-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA O=C(O)c1ccc(OCc2ccccc2)cc1Cl 389313 NLSYAGPPJSQRGM-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA COc1ccc(C(=O)CCCC(=O)Oc2ccccc2)cc1 393144 OOKAWSNESNNBPK-UHFFFAOYSA-N 298.338 3.654 0 50 CHAA CCOC(=O)c1cc2c(s1)-c1cc(C)ccc1OC2 404194 CKYQIEPRZRXATF-UHFFFAOYSA-N 274.341 3.793 0 50 CHAA Cc1ccnc(NC(=O)c2ccc(C)cc2Cl)c1 457986 PEZBWMDOUQCCOQ-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA CCn1c(SCc2ccccc2)nnc1-c1ccco1 525020 MXWCHTWLVRGQDC-UHFFFAOYSA-N 285.372 3.850 0 50 CHAA Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 2034069 VIZXMHCBZLGUET-UHFFFAOYSA-N 278.373 3.778 0 50 CHAA in-man Cc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)n1 4688510 DPDQUKKYDKIRFI-UHFFFAOYSA-N 283.356 3.963 0 50 CHAA c1ccc2c(c1)CSc1sccc1[C@@H]2n1cncn1 6344973 BSORVCRTWGIAMC-CYBMUJFWSA-N 285.397 3.583 0 50 CHAA Cc1ccc(O)c(CN(Cc2ccco2)[C@@H](C)C(C)C)n1 55393683 SXRYYJURSAFUCL-AWEZNQCLSA-N 288.391 3.735 0 50 CHAA COC(=O)c1ccc2[nH]c(-c3cccc(C)c3C)nc2c1 67867777 OQNAOAOQVNNOCJ-UHFFFAOYSA-N 280.327 3.633 0 50 CHAA Cc1cnc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)s2)o1 330711609 PWYMKNLALSOUAZ-SNVBAGLBSA-N 292.404 3.833 0 50 CHAA COc1ccc(-c2sc(C)nc2C)c2cccnc12 65431728 CDOGMVQAPRDURI-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA COC(=O)c1cccc(COc2cc(C)cc(C)c2)c1 2549404 WPZDIBRPBIXICZ-UHFFFAOYSA-N 270.328 3.669 0 50 CHAA Cn1ccnc1SCc1cccc(C(F)(F)F)c1 5941964 RATXCQUAMPTPPU-UHFFFAOYSA-N 272.295 3.731 0 50 CHAA Cc1nc[nH]c1-c1nccn1Cc1ccc2sccc2c1 71589643 GWUHTHBTZIRPFE-UHFFFAOYSA-N 294.383 3.845 0 50 CHAA Cc1ccc(C)n1CCCNCCCn1c(C)ccc1C 71771654 IZPSKUKMUCBKNI-UHFFFAOYSA-N 287.451 3.593 0 50 CHAA COc1cc(Nc2nccc3ccccc23)cc(OC)c1 1175103376 RFTXQNBMRYPLEZ-UHFFFAOYSA-N 280.327 3.996 0 50 CHAA CC(C)(CNC(=O)c1cccc2cc(O)ccc12)C1CC1 1558599539 RJIDSTZIKNBLOS-UHFFFAOYSA-N 283.371 3.711 0 50 CHAA Cc1ccc2c(c1)OC(C)(C)C[C@H]2NCc1ccncc1 82504979 IWGRUROCEWJTBP-MRXNPFEDSA-N 282.387 3.782 0 50 CHAA FC(F)(F)[C@@H]1CC[C@H](c2nc([C@@H]3CCCCO3)no2)C1 1616035890 BDRWFTINCWTXJA-AEJSXWLSSA-N 290.285 3.757 0 50 CHAA CCCC[C@@H]1CN(Cc2ccco2)C[C@H](C(C)C)O1 1529168620 IDGWGQYDAPQEDV-HZPDHXFCSA-N 265.397 3.695 0 50 CHAA Cc1ccc(NC(=O)c2ccc(Br)o2)cc1F 16576777 CHCNJJZSYJOOJH-UHFFFAOYSA-N 298.111 3.742 0 50 CHAA CC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1 16580231 GYDXZIWHUKTVQO-UHFFFAOYSA-N 275.436 3.851 0 50 CHAA CC(C)n1cncc1CN[C@@H]1CC(C)(C)Oc2ccccc21 424157027 QHSRSEMEUSDDNG-MRXNPFEDSA-N 299.418 3.856 0 50 CHAA c1ccc(COCCN2CCCc3ccccc3C2)cc1 1207235599 KATRIIIWBIZOFH-UHFFFAOYSA-N 281.399 3.652 0 50 CHAA CC(C)C[N@@]1C[C@@H]1COc1ccc(Oc2ccccn2)cc1 1875381533 XZXXVKGDBBESDH-QRWLVFNGSA-N 298.386 3.593 0 50 CHAA O=C1Nc2ccc(-c3c[nH]c4ncccc34)cc2C12CCC2 1875349529 AQYMGGXOJAAGRY-UHFFFAOYSA-N 289.338 3.604 0 50 CHAA Cc1cc(-c2ccccn2)ccc1OC[C@H]1C[N@]1CC(C)C 1875384362 GEDNFYGQIWJKCS-UTKZUKDTSA-N 296.414 3.776 0 50 CHAA CCc1c[nH]c2ncc(-c3ccc(CCN)cc3C)cc12 2325869575 USVBBCVEIGLPFE-UHFFFAOYSA-N 279.387 3.602 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O 125040 VOXZDWNPVJITMN-WKULXVSPSA-N 272.388 3.609 0 50 CHAA biogenic,in-vitro Cc1ccc(C)c(NC(=O)COc2ccccc2C)c1 130089 DYIDTKBVCYQPAU-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA O[C@H](c1ccccc1)c1ccc(C(F)(F)F)cc1 156394 LIZDGCXCDJOWBS-CYBMUJFWSA-N 252.235 3.787 0 50 CHAA biogenic,in-vitro COc1ccc(Cl)cc1C(=O)N[C@H](C)c1ccccc1 235463 QYKKGSISNSJAFU-LLVKDONJSA-N 289.762 3.840 0 50 CHAA CC(C)OC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 316935 HXDVJNJPAAOTJE-UHFFFAOYSA-N 292.718 3.978 0 50 CHAA CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1 404150 PHTOJBANGYSTOH-INIZCTEOSA-N 281.355 3.695 0 50 CHAA in-vitro Cc1cccc(OCCCC(=O)Nc2nccs2)c1C 1786402 FGWRMUOPHJCPHC-UHFFFAOYSA-N 290.388 3.558 0 50 CHAA C=COCCOCCn1c2ccccc2c2ccccc21 2261009 MDGNTWMTYSAUPV-UHFFFAOYSA-N 281.355 3.971 0 50 CHAA COc1ccc(C=O)cc1COc1cc(C)ccc1C 2505986 USJICQGUHGTYTO-UHFFFAOYSA-N 270.328 3.704 0 50 CHAA CCCn1c(S)nnc1-c1csc2c1CC[C@H](C)C2 2569149 DPKFXPSPPVGVIW-VIFPVBQESA-N 293.461 3.830 0 50 CHAA CCc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1 2747960 UTKBHASIRAUAJJ-UHFFFAOYSA-N 273.286 3.896 0 50 CHAA C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)O 5608174 KXNUIPJWPYXKIL-CYBMUJFWSA-N 284.355 3.864 0 50 CHAA COc1ccccc1NC(=O)Nc1cc(C)ccc1OC 6698822 CKGLNZMVLJLXGO-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1C 7786519 QJVIVHRUSYCVRW-UHFFFAOYSA-N 274.408 3.506 0 50 CHAA COc1ccc(/C=C\c2cc[n+](C)c3ccccc23)cc1 8773177 OTFFHIUDKFLHPM-YFHOEESVSA-N 276.359 3.843 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)COc2ccccc2C)cc1C 13323713 YDTNFZYMWJNYNG-MRXNPFEDSA-N 297.398 3.868 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)c(Cl)c2)C1 13737079 UATIMJRSIQCQTM-AOOOYVTPSA-N 284.762 3.989 0 50 CHAA Cc1ccccc1CNc1nc(C)c(-c2ccn(C)n2)s1 14955618 XPFHVWHUXWCAJR-UHFFFAOYSA-N 298.415 3.773 0 50 CHAA Cc1cccc(NS(=O)(=O)Cc2cccc(Cl)c2)c1 16579089 GYPXMYXIVRCETL-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA CC[C@@H](C)c1ccccc1OCCCCN1CCOCC1 20118493 OQURUCLNXSYDCY-MRXNPFEDSA-N 291.435 3.691 0 50 CHAA COC(=O)c1ccccc1-c1ccc2ccccc2n1 32592884 HFQMYTAZPQVTRS-UHFFFAOYSA-N 263.296 3.688 0 50 CHAA CCCc1nc(C(=O)Nc2ccnn2[C@H](C)CC)cs1 55359201 LNWKYVZINOKIRG-SNVBAGLBSA-N 292.408 3.515 0 50 CHAA CCc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2)on1 64984966 ADDMPRINKDFGJJ-AWEZNQCLSA-N 285.347 3.606 0 50 CHAA COc1ccc(-c2ccccc2-c2nnc(C)s2)cn1 67847455 YZSAVBRCZGAWHR-UHFFFAOYSA-N 283.356 3.584 0 50 CHAA Cc1cccc(OC2CCN(Cc3ccco3)CC2)c1 72476310 WSZNMXUUTMEVIN-UHFFFAOYSA-N 271.360 3.631 0 50 CHAA COC[C@H]1CCCCN1Cc1ccccc1C(F)(F)F 97173100 HJHSVVSVRROGCZ-CYBMUJFWSA-N 287.325 3.706 0 50 CHAA O=C(Nc1ccc(F)cn1)N1CCC[C@H]1c1cccs1 123018996 ONGYMMRXZPAPEM-NSHDSACASA-N 291.351 3.651 0 50 CHAA C[C@H](c1ccco1)N(C)Cc1ccccc1-n1cccn1 131027900 PQZUINMNXJLKLR-CQSZACIVSA-N 281.359 3.658 0 50 CHAA CC[C@H]1C([Sn](C)(C)C)=CC[C@@H]1C 169829380 CEXAFSFFYJTIPI-CFACWHMASA-N 273.008 3.856 0 50 CHAA CC(C)c1ccc(-c2cnc(Br)[nH]2)cc1 259159574 UGBUGTZLQKKOGO-UHFFFAOYSA-N 265.154 3.963 0 50 CHAA c1ccc2ncc(CSC3CCOCC3)cc2c1 280938318 HXIUYXPPEJDBQD-UHFFFAOYSA-N 259.374 3.647 0 50 CHAA CCn1c(S[C@@H]2CC[C@H](C)C2)nnc1-c1cccnc1 292643734 LTCNFPOJJGRQQS-WCQYABFASA-N 288.420 3.641 0 50 CHAA CCCCn1ncnc1-c1ccc([C@@H]2CCCO2)s1 670438605 JPUNMANOBCHPCX-NSHDSACASA-N 277.393 3.658 0 50 CHAA Cc1ccc(NC(C)(C)C(=O)N2CCCCCC2)cc1 952978075 WUBSOOSIEVNAEH-UHFFFAOYSA-N 274.408 3.588 0 50 CHAA CC(C)C1CCC(NC(=O)N[C@H]2CCC23CCC3)CC1 2325828014 WNLVERXZKSJYNG-NRXISQOPSA-N 278.440 3.833 0 50 CHAA O=C1CCc2c(Cl)cc(-c3cncc(F)c3)cc21 2325854377 ARBNNMRMYPYGJE-UHFFFAOYSA-N 261.683 3.670 0 50 CHAA Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O 56435 MDNWOSOZYLHTCG-UHFFFAOYSA-N 269.127 3.995 0 50 CHAA biogenic,world COc1ccc(O[C@H](C)C(=O)Nc2cc(C)cc(C)c2)cc1 119583 MXHLQPZQZDZVAA-CQSZACIVSA-N 299.370 3.718 0 50 CHAA COc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 444086 JBFGLULUHDSKTC-GFCCVEGCSA-N 287.384 3.815 0 50 CHAA CCC(=O)Oc1cc2oc(=O)c(CC)c(C)c2cc1CC 449672 OTMPXEKQUNSDNF-UHFFFAOYSA-N 288.343 3.542 0 50 CHAA biogenic Cc1ccc(C(=O)NC(=S)Nc2cc(C)cc(C)c2)cc1 455687 SCRNJOXIXKVTSG-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1C 2494414 OXCLLPCQMCBHFO-UHFFFAOYSA-N 258.365 3.655 0 50 CHAA CC(C)[C@H](N)C(F)(c1ccccc1)c1ccccc1 2506632 MJIXRSWLVFUMCB-INIZCTEOSA-N 257.352 3.883 0 50 CHAA O=C(NCCCc1ccccc1)[C@H]1C[C@@H]1c1ccccc1 2773697 MMXKWCODVXSRBQ-MSOLQXFVSA-N 279.383 3.539 0 50 CHAA CCOC(=O)[C@@H]1CCCCCCCCCCC1=O 4829866 ZFGBLKFUXOMVBB-CYBMUJFWSA-N 254.370 3.649 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCCCCC2)ccc1Cl 4841633 NRBARURONWEDSX-ZDUSSCGKSA-N 295.810 3.818 0 50 CHAA O=C(c1ccc(Cl)s1)N1CCCCCCC1 6698898 RONJWZOMQILXCJ-UHFFFAOYSA-N 257.786 3.808 0 50 CHAA Cc1cc(CN2CCC(Cc3ccccc3F)CC2)no1 19227744 LWVKNDUTXYEIFP-UHFFFAOYSA-N 288.366 3.577 0 50 CHAA COc1ccc(CCNCc2ccccc2Cl)cc1 19832213 ZGLXLHFLEFATAX-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA Cc1ccc(CN2CCCC[C@H]2c2cccnc2)o1 22023262 GWRJELWYUFTEQN-INIZCTEOSA-N 256.349 3.710 0 50 CHAA CC(C)Sc1ccccc1NC(=O)NC1CCC1 96162676 FRDUZPPDXPIWKR-UHFFFAOYSA-N 264.394 3.861 0 50 CHAA Cc1ccc(C(c2ccc(C)cc2)N2CCC[C@H]2O)cc1 142493223 OJVQTPHTCZUEFO-GOSISDBHSA-N 281.399 3.807 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@H]2Cc2ccccc2)no1 179638220 DXELZDYCHJNCCT-HNNXBMFYSA-N 298.386 3.645 0 50 CHAA CCCOc1cc(Br)c(F)cc1F 261493424 ASDLMIZOIBLOGB-UHFFFAOYSA-N 251.070 3.516 0 50 CHAA C[C@H]1CC(C)(C)c2c(Br)ccc(N)c21 306198060 UMGVSEGDDIIYBG-ZETCQYMHSA-N 254.171 3.816 0 50 CHAA CCCC[C@@H](NC(=O)c1occc1C)c1cccnc1 822830929 SCDLBGGTCJAWEL-CQSZACIVSA-N 272.348 3.644 0 50 CHAA CC[C@H](NC(=O)[C@]12CCCC[C@H]1C2)c1ccccc1OC 828118042 PNIZRJMQRNJZST-YEWWUXTCSA-N 287.403 3.843 0 50 CHAA c1ccc2c(-c3nccn3C3(C4CC4)CC3)ccnc2c1 1857678148 CFFWFDHTYBXKLA-UHFFFAOYSA-N 275.355 3.997 0 50 CHAA Cc1nc(-c2cnc3cc(F)ccc3c2)ccc1F 1875245147 LYQRDFDVDYYENW-UHFFFAOYSA-N 256.255 3.883 0 50 CHAA CN1CCc2cc(-c3ccc(C4(O)CCC4)cc3)ccc21 2325869304 ICNXRUCIJIBVPT-UHFFFAOYSA-N 279.383 3.717 0 50 CHAA CCOC(=O)c1c(N)sc2c1CCC1(CCCCC1)C2 197388 VMFWZGNDWDJUGS-UHFFFAOYSA-N 293.432 3.946 0 50 CHAA Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1[C@H]2O 398879 CEUFYXORISZJGP-CYBMUJFWSA-N 266.127 3.638 0 50 CHAA CCOc1ccc(NC(=O)Nc2ccccc2OC)cc1 399586 GMPOSMRYHWDREL-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA COc1ccccc1NC(=O)c1ccc(C)cc1C 557898 XKBZNCGSOSRISD-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA O=C(O)c1cccnc1SC/C=C/c1ccccc1 2383716 QJXFXWNDLUHFEU-VMPITWQZSA-N 271.341 3.585 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)NCCCCc1ccccc1 2747269 FZJHJVVZQOPEKY-SDNWHVSQSA-N 297.373 3.978 0 50 CHAA CCCc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1 2873315 YWYJLVITOZAZSO-UHFFFAOYSA-N 297.398 3.756 0 50 CHAA CC(C)COC(=O)COc1ccc(-c2ccccc2)cc1 4056183 GDTIYEYRRVZFDD-UHFFFAOYSA-N 284.355 3.932 0 50 CHAA CNC(=O)Oc1ccccc1CSc1ccccc1 4948387 BWZXRTCJTAZHGM-UHFFFAOYSA-N 273.357 3.697 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccccc2F)cc1C 6741482 QDASAOALSYZLCO-ZDUSSCGKSA-N 271.335 3.934 0 50 CHAA Cc1cnc(NC(=O)c2cc(F)c(F)cc2Cl)s1 6790486 YUFRVEURGYQVPS-UHFFFAOYSA-N 288.706 3.635 0 50 CHAA COc1ccccc1NC(=O)c1cc(F)c(F)c(F)c1F 6898646 JPHMAXRAACQYQG-UHFFFAOYSA-N 299.223 3.504 0 50 CHAA CCCCc1nnc2sc(-c3c[nH]c4ccccc34)nn12 9576074 VOSGCIBNXQOMHR-UHFFFAOYSA-N 297.387 3.677 0 50 CHAA CC(=C/c1ccccc1)/C=C1\N=C(c2ccccc2)OC1=O 16136481 UVKZWZBCYDRXJB-PNKQLNASSA-N 289.334 3.977 0 50 CHAA C[C@H]1CCCCN1C(=O)CSCc1ccc(Cl)cc1 16527194 TTZMCNCMEYWCMD-LBPRGKRZSA-N 297.851 3.974 0 50 CHAA Brc1ccc2[nH]c(-c3ccccc3)nc2c1 22002144 GVFCYTFUNNARML-UHFFFAOYSA-N 273.133 3.992 0 50 CHAA in-vitro C[C@H](c1ccc(-c2ccsc2)cc1)N1CCOCC1 32553297 JUKFBTKSPQGVBH-CYBMUJFWSA-N 273.401 3.808 0 50 CHAA COc1cccc(NC(=O)c2ccc(-c3ccncc3)o2)c1 32565471 DUKOBOZCVZMBHY-UHFFFAOYSA-N 294.310 3.603 0 50 CHAA CO[C@@H](C)c1cccc(-c2ccc(C(=O)NC3CC3)cc2)c1 96179634 XVNFTPOKOAUIJU-ZDUSSCGKSA-N 295.382 3.953 0 50 CHAA C[C@@]12C[C@@]3(C)O[C@@](C)(C[C@@](C)(O1)P3c1ccccc1)O2 101650963 AVVSJWUWBATQBX-VGWMRTNUSA-N 292.315 3.529 0 50 CHAA Cc1nc2ncnn2c(NCC2CCCCCCC2)c1C 170637092 UURNZFGWAGSHQK-UHFFFAOYSA-N 287.411 3.514 0 50 CHAA Cc1nc(CCCC(=O)NC2CCC(C)(C)CC2)cs1 177063432 VPMBMTDCGWJBQI-UHFFFAOYSA-N 294.464 3.859 0 50 CHAA COc1ccc(/C=C/C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 225101665 JUBKLPFFHRVGHJ-JAHYRBLJSA-N 299.414 3.649 0 50 CHAA Fc1ccccc1OC[C@H]1CCN(Cc2ccccc2)C1 299803904 KCHQHGFVHQDZBL-INIZCTEOSA-N 285.362 3.727 0 50 CHAA O=C(c1ccc(Br)c(Cl)c1)C(F)(F)F 306699062 DZAOFDQVVPTFQV-UHFFFAOYSA-N 287.462 3.848 0 50 CHAA CN1CCC[C@H]1c1ccc(-c2cccc3nsnc23)nc1 2325777937 PTGMHRRCDNVBHC-HNNXBMFYSA-N 296.399 3.520 0 50 CHAA O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1 142574 MWPWBJOBJRJKKU-UHFFFAOYSA-N 252.317 3.779 0 50 CHAA Cc1ccccc1C(=O)Oc1cccc2cccnc12 192013 GEEKIHPDSZXCMY-UHFFFAOYSA-N 263.296 3.762 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1 242302 LSOIYQMAEOVIGQ-IZZDOVSWSA-N 257.720 3.992 0 50 CHAA COc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1 380276 MNIFWLDFGRJZEU-UHFFFAOYSA-N 297.383 3.932 0 50 CHAA CC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)c(C)cc1C 384534 GMLUDRXWBXMIPB-OAHLLOKOSA-N 295.448 3.565 0 50 CHAA O=C(O)[C@H](OCc1ccc(Cl)cc1)c1ccccc1 395695 MWJMWZFIFMBIMM-CQSZACIVSA-N 276.719 3.683 0 50 CHAA CC1CCN(C(=O)c2ccc3ccccc3c2)CC1 455334 GNYIWGXSJRWLNH-UHFFFAOYSA-N 253.345 3.712 0 50 CHAA O=C(NCc1ccc(Cl)c(Cl)c1)C1CCCC1 461483 YDVSRTAWKIETTF-UHFFFAOYSA-N 272.175 3.800 0 50 CHAA CC(=O)c1cccc(NC(=O)NCCC2=CCCCC2)c1 612190 FUZJRNWDHIXOFW-UHFFFAOYSA-N 286.375 3.901 0 50 CHAA Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1Cl 860488 USUKIPJOWHHZIF-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA Cc1c(C(=O)N[C@H](C)c2ccncc2)oc2ccccc12 1055743 AQEKEURITODLTD-GFCCVEGCSA-N 280.327 3.627 0 50 CHAA CCCCN(CCCC)C(=O)Cc1cccs1 2727544 YLNPITQJUFDMHH-UHFFFAOYSA-N 253.411 3.719 0 50 CHAA CCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C 2811627 ZLBGARAULKZWKT-UHFFFAOYSA-N 286.249 3.909 0 50 CHAA Fc1ccccc1NC1CCN(Cc2ccccc2)CC1 4612716 IJZSOVIRNVAJRZ-UHFFFAOYSA-N 284.378 3.902 0 50 CHAA C[C@H]1C[C@@H](C)CN(CCOc2ccc(Cl)cc2)C1 4845252 WORAIGZOZLJABA-BETUJISGSA-N 267.800 3.697 0 50 CHAA CCCCOc1ccc(CNC2CCCC2)cc1OC 4858085 CPROKBJOFLGSPG-UHFFFAOYSA-N 277.408 3.906 0 50 CHAA COc1cccc2c(C)cc(N3CCCCC3)nc12 4996749 GQXCHYIVSAYTHT-UHFFFAOYSA-N 256.349 3.542 0 50 CHAA Cc1ccnc(SCc2ccc(F)cc2Cl)n1 6699272 UCIJJWKDNDSSCC-UHFFFAOYSA-N 268.744 3.870 0 50 CHAA COc1cccc(OCc2nc3cc(C)c(C)cc3[nH]2)c1 15833468 IBYTVFNPIWZSOL-UHFFFAOYSA-N 282.343 3.767 0 50 CHAA CC[C@@H]1CCc2sc(C(=O)Nc3ccncc3)cc2C1 16603240 FWAANMYVOIGNMI-LLVKDONJSA-N 286.400 3.910 0 50 CHAA CCc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1 19359629 KBQRNTCAIKTVIE-LJQANCHMSA-N 298.474 3.723 0 50 CHAA CCOC(=O)CSc1c(Cl)cccc1Cl 37374642 SGGWSWIBLWEIGM-UHFFFAOYSA-N 265.161 3.649 0 50 CHAA CC(C)Oc1ccccc1-c1cc(CN)ccc1F 67676263 MEUSAYLYNIHLAF-UHFFFAOYSA-N 259.324 3.739 0 50 CHAA COc1cccc(NC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 101807330 XADCVSJYYXXUHF-LMOYCYGVSA-N 288.391 3.641 0 50 CHAA O=C(O)C[C@@H](c1ccccc1)[C@H]1CCc2ccccc2C1=O 196395088 FNJYHUMCHFPHNB-SJORKVTESA-N 294.350 3.690 0 50 CHAA O=C(O)c1cc(-c2cc(Cl)cc(C(F)(F)F)c2)no1 259578183 XBOMUUKTTVEDEZ-UHFFFAOYSA-N 291.612 3.712 0 50 CHAA CCCN(C(=O)OC(C)(C)C)c1ccc(O)c(F)c1 261494257 SVGSOGXSZUUDDL-UHFFFAOYSA-N 269.316 3.683 0 50 CHAA CCCC[C@@H](C)C(=O)N1Cc2cnn(-c3ccccc3)c2C1 294414799 NAPZCVBGQQZTGW-CQSZACIVSA-N 297.402 3.541 0 50 CHAA C=CC(=O)N1C[C@@H](C)C[C@H]1c1ccc(C(F)(F)F)cc1 888102286 URCUSZOHEZLEOT-GWCFXTLKSA-N 283.293 3.801 0 50 CHAA Oc1cc(F)c(-c2ncc3c(n2)CCCC3)cc1Cl 1245669627 HPTVYVKGHYDSSQ-UHFFFAOYSA-N 278.714 3.521 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(c3cccc(C(C)C)n3)C[C@@H]21 1704303613 LVBPYKUOTNWWMW-RVKKMQEKSA-N 288.435 3.582 0 50 CHAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C 364727 RQKYSYSBZGFFCF-CQSZACIVSA-N 299.370 3.800 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccc(C)cc1 389263 BSPBDTZZKFPGLW-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA C[C@H]1CCCN(C(=O)Nc2ccccc2Cl)C1 396497 GXEGTVBNHGEXJP-JTQLQIEISA-N 252.745 3.604 0 50 CHAA COc1ccc2oc(-c3cccc(C)c3)cc(=O)c2c1 441092 KLYGYQWXCMHYDP-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C 619833 GXISPGZALMVSHI-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1 3093319 SGYOZOYWIMPKAO-UHFFFAOYSA-N 276.719 3.588 0 50 CHAA COc1cc(NC(=O)Nc2ccccc2C)cc(OC)c1 6728887 WLPQUCAHCJHVTH-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1c(C)noc1C 10225212 UUPZFGCJZICZTJ-UHFFFAOYSA-N 272.348 3.669 0 50 CHAA Cc1ccc(CC(=O)N[C@@H](C)c2ccccc2)cc1C 8181616 VEFNHUBXLOXXMR-HNNXBMFYSA-N 267.372 3.723 0 50 CHAA O=C(Cc1ccccc1)NCc1cccc(C(F)(F)F)c1 9512531 XYVRSAAXEZBFNV-UHFFFAOYSA-N 293.288 3.564 0 50 CHAA CC/C=C(\C)[C@H]1CC(=O)Nc2c1c(C)nn2CCCC 65434682 QVXUQIIUCVFKQD-RUNBWSAHSA-N 275.396 3.774 0 50 CHAA CCCOc1ccc(-c2ccnc3c2ccn3C)cc1CO 77425427 VPOXBDCJXJUOSK-UHFFFAOYSA-N 296.370 3.521 0 50 CHAA COc1cccc(NC(=O)Cc2ccc(Cl)cc2F)c1 71754980 IXDBLJRHQZQZTO-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA Cc1c(-c2ccccc2)ncn1CCCNc1cccnc1 65398161 MJOOWMGCPLZUSW-UHFFFAOYSA-N 292.386 3.756 0 50 CHAA Cc1cccn2cc(CNc3ccc(Cl)cc3)nc12 1430245 PGGPYLVHSRPSTM-UHFFFAOYSA-N 271.751 3.908 0 50 CHAA O=C(Nc1ccncc1)Nc1cc(Cl)c(O)c(Cl)c1 162833252 NARURRAMHWHUFT-UHFFFAOYSA-N 298.129 3.738 0 50 CHAA Cc1c(F)cc(Br)c(Br)c1F 263623267 GBDCRBZYEXKRDM-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA O=C1CCCCN1c1ccc(Cl)cc1Br 65337404 WRIPMODGDVAJTK-UHFFFAOYSA-N 288.572 3.619 0 50 CHAA in-vitro c1cc(CNc2ccc3nscc3c2)n(CC2CC2)n1 1875276499 SQQYXNHDVNIHAQ-UHFFFAOYSA-N 284.388 3.515 0 50 CHAA Cc1ncncc1-c1noc(CC(C2CCC2)C2CCC2)n1 888100146 PWWGYTNQIKUGCT-UHFFFAOYSA-N 298.390 3.594 0 50 CHAA CCO[C@@H]1C[C@H](N(C)C(=O)C2CCCCC2)C12CCCC2 170636779 FLIMWETZOOGOLN-JKSUJKDBSA-N 293.451 3.763 0 50 CHAA CCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1 459021 QMJVRSIJDFVZMA-GOFCXVBSSA-N 295.382 3.976 0 50 CHAA CC[C@@]12C[C@H]1CN(Cc1c(C)nn(-c3ccccc3)c1C)C2 1800412144 VARLIXCVDQUNCV-LPHOPBHVSA-N 295.430 3.721 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2)cc1C 13582244 KQLIIMFVGJGROX-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CCN1CCC[C@H](n2ccnc2-c2cccc3cc[nH]c23)C1 1857675623 GAANSLBSDKFESR-HNNXBMFYSA-N 294.402 3.688 0 50 CHAA Cc1ccc2sc(N[C@@H](CCO)c3ccco3)nc2c1 1650997116 STIDMNGFRLZXRE-NSHDSACASA-N 288.372 3.733 0 50 CHAA c1cc2c3c(c1)ccc[n+]3[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 253588846 VUOCVZUFMDANSE-YXAMBPQSSA-N 254.378 3.573 0 50 CHAA C[C@@H](Cc1ccncc1)N=c1ccc2cccc(Cl)c2[nH]1 2325729289 KYSFUVDNLZLCIR-LBPRGKRZSA-N 297.789 3.748 0 50 CHAA Cc1cc(C2CCN(C(=O)C[C@H]3CCC[C@@H]3C)CC2)on1 2325818026 RQBQLPBQTNBRRX-SWLSCSKDSA-N 290.407 3.515 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)c1ccco1 145416 GLHALOZSBAQYIY-UHFFFAOYSA-N 265.696 3.502 0 50 CHAA Cc1sc2nc(-c3cccs3)oc(=O)c2c1C 314527 CGBFTRSRTDRGBV-UHFFFAOYSA-N 263.343 3.595 0 50 CHAA Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 357393 AWUQSEUMFGWOOV-CVEARBPZSA-N 251.329 3.737 0 50 CHAA COc1ccc(NCCC(=O)c2ccc(C)cc2)c(OC)c1 2520999 WUPOXNFIQSYVGU-UHFFFAOYSA-N 299.370 3.697 0 50 CHAA CCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 2752978 JYJSBUCEGYVYHH-UHFFFAOYSA-N 281.355 3.678 0 50 CHAA CC(C)(C)NCCOCCOc1ccc2ccccc2c1 2980669 LBBMBHHYARWREJ-UHFFFAOYSA-N 287.403 3.623 0 50 CHAA Fc1ccccc1-c1nnc2sc(-c3ccccc3)nn12 4855897 ZFTSQNHMWMOXNG-UHFFFAOYSA-N 296.330 3.659 0 50 CHAA C/C(=C/c1ccccc1)C(=O)N1C[C@@H](C)C[C@H](C)C1 4949363 GUWFBLMVCZZGAU-IFEHCOMVSA-N 257.377 3.594 0 50 CHAA CC(C)Cn1ncnc1CN[C@H](C)c1ccc(C2CC2)cc1 419342109 PALLNCQKRHWTDX-CQSZACIVSA-N 298.434 3.662 0 50 CHAA CC(=O)OC[C@@H]1CC2c3ccccc3C1c1ccccc12 400404 ZZRBJKCHMGEJLC-MDAWKPQNSA-N 278.351 3.847 0 50 CHAA biogenic Cc1cc2nc(-c3ccc(Cl)nc3)[nH]c2cc1C 1403031 HEMAPVZNILLLKO-UHFFFAOYSA-N 257.724 3.895 0 50 CHAA Cc1ccc(F)c(C(=O)N(C)[C@@H](C)c2cccnc2)c1F 216294997 HPCHPWJJCYPRPR-NSHDSACASA-N 290.313 3.501 0 50 CHAA CC(C)CNCc1ccc(-c2ccc(C(=O)O)s2)cc1 32597772 GPQSAGOCBAKQLA-UHFFFAOYSA-N 289.400 3.859 0 50 CHAA O[C@]12CC=CC[C@]1(O)CCCCCCCCCC2 43198590 QHAYDKMWMYTXND-HZPDHXFCSA-N 252.398 3.713 0 50 CHAA CC(=O)c1ccc2oc(-c3ccccc3)c(CC(=O)O)c2c1 1776001102 JGGXUIQHENUFNL-UHFFFAOYSA-N 294.306 3.930 0 50 CHAA CCO[C@H]1C[C@@H](N(C)C(=O)C2CCCCC2)C12CCCC2 170636784 FLIMWETZOOGOLN-CVEARBPZSA-N 293.451 3.763 0 50 CHAA CC[C@@H](OC1CCCCC1)c1nc(C2CCOCC2)no1 585083964 AZSPUCAKCGANKN-CQSZACIVSA-N 294.395 3.764 0 50 CHAA CCOc1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1 459023 QMJVRSIJDFVZMA-ATGUSINASA-N 295.382 3.976 0 50 CHAA COc1ccc(CNc2ccc(-c3ccccc3)nn2)cc1 12391108 PFVNAQILWZYKNM-UHFFFAOYSA-N 291.354 3.764 0 50 CHAA CCC(=O)N1CCC[C@H](CCc2ccccc2C)C1 12712497 MLMVJWZQGFBZAT-OAHLLOKOSA-N 259.393 3.576 0 50 CHAA Cc1cc(-c2nccn2C2CCOCC2)cc(C)c1F 1857711441 ZZNWGMNUCHALEQ-UHFFFAOYSA-N 274.339 3.658 0 50 CHAA CCc1cc2c(NCc3ccc(O)cc3)nc(C)nc2s1 1642095201 BQLJERHXQKBOOG-UHFFFAOYSA-N 299.399 3.880 0 50 CHAA Cc1cc(F)c(F)c(C(=O)N2CCC(C)CC2)c1Cl 139525 WJJUUUMYJRYAGW-UHFFFAOYSA-N 287.737 3.799 0 50 CHAA C[C@H](F)COC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1 2325852828 UYOYETVZMHAHPI-NSHDSACASA-N 298.317 3.745 0 50 CHAA Cc1cc(NC(=O)Nc2cccc3ccccc23)no1 31410 GKOCMEUWNPXLON-UHFFFAOYSA-N 267.288 3.780 0 50 CHAA CCOC(=O)c1c(N)sc2c1CC[C@H](C(C)(C)C)C2 218458 WQXAUZCQEXYAOJ-VIFPVBQESA-N 281.421 3.658 0 50 CHAA Cc1noc(C)c1C(=O)Nc1cccc2ccccc12 251961 WRRFOSAMKUJSLD-UHFFFAOYSA-N 266.300 3.697 0 50 CHAA COc1ccc(NC(=O)CC(C)(C)C)cc1Cl 382444 HWWOXAIRTILTKD-UHFFFAOYSA-N 255.745 3.723 0 50 CHAA Cc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1 465186 UXYAEDBZLKLWTM-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA CC(C)c1ccc(C(=O)NCCc2ccccc2)cc1 476662 FXUNMVQFUCSVFU-UHFFFAOYSA-N 267.372 3.783 0 50 CHAA O=C1N(c2ccccc2)N[C@H](c2ccco2)C12CCCCC2 529639 OIMBWBDZKQPEFI-MRXNPFEDSA-N 296.370 3.823 0 50 CHAA COc1ccc(CC(=O)N[C@@H](c2ccccc2)C(C)C)cc1 615440 SOLBVRSPSDRLAH-LJQANCHMSA-N 297.398 3.751 0 50 CHAA CNc1ccccc1C(=O)OCc1ccc(Cl)cc1 1164997 JAKREMRIAXERDW-UHFFFAOYSA-N 275.735 3.739 0 50 CHAA CCOC(=O)C(Cl)(c1ccccc1)c1ccccc1 1678942 MSBGLMWCKRSNHW-UHFFFAOYSA-N 274.747 3.732 0 50 CHAA COc1ccccc1NC(=O)Cc1c(F)cccc1Cl 2621122 MNVHZSHGVXBAJN-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA CCCCNCCCCCOc1ccc(OC)cc1 2900224 WUVZRCMJWIAOMS-UHFFFAOYSA-N 265.397 3.634 0 50 CHAA CCCCc1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O 5807080 HPKKSTXALNKAOB-UHFFFAOYSA-N 286.158 3.883 0 50 CHAA CCOc1ccccc1NC(=O)NC1CCCCCC1 6741710 HVQOPHICZFCJGB-UHFFFAOYSA-N 276.380 3.930 0 50 CHAA CC[C@H](O)c1nc2ccccc2n1Cc1ccc(F)cc1 6745716 UDADSRPPVGPVMF-INIZCTEOSA-N 284.334 3.667 0 50 CHAA CCc1ccc(NC(=S)Nc2ncccc2C)cc1 7367997 ODLDHIXFQJMSJG-UHFFFAOYSA-N 271.389 3.761 0 50 CHAA Cc1ncccc1CN1CCC(Cc2ccc(F)cc2)CC1 19952889 UREINXJFPWMQCH-UHFFFAOYSA-N 298.405 3.984 0 50 CHAA O=C(c1cccc(F)c1)N1CCC[C@@H]1c1ccccc1F 36619690 SVQMXQDOBFGUJX-MRXNPFEDSA-N 287.309 3.942 0 50 CHAA O=C(c1ccco1)N1CCCC[C@@H]1c1ccc(F)cc1 77518905 KGWJCPMREZWXNC-CQSZACIVSA-N 273.307 3.786 0 50 CHAA CN(C)c1ncc(C(F)(F)F)cc1-c1cccc(O)c1 79387197 LGNFJDXQNONGHY-UHFFFAOYSA-N 282.265 3.539 0 50 CHAA CCCCn1nc(C)nc1[C@@H](C)Oc1cccc(OC)c1 96160398 PFZGYUJVYPQCMN-GFCCVEGCSA-N 289.379 3.535 0 50 CHAA Cc1csc(N(C(=O)c2cc(F)ccc2F)C2CC2)n1 151064352 KDTDHTGWTITVTJ-UHFFFAOYSA-N 294.326 3.539 0 50 CHAA FC(F)(F)c1cc(Br)cc2cc[nH]c12 199795567 MUEZLIMDSQLWFD-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA in-vitro Cc1ncsc1-c1nc(-c2ccc3cc[nH]c3c2)no1 225592164 WEPQUTMSWRMARJ-UHFFFAOYSA-N 282.328 3.650 0 50 CHAA CO[C@@H](c1ccccc1)[C@@H](C)NCc1sc(C)nc1C 225621935 OTSZKCCKRPYESI-MLGOLLRUSA-N 290.432 3.626 0 50 CHAA Cc1ccc([C@H](C)N(C)C(=O)C[C@H](N)c2ccccc2)cc1 237597377 LUKKNAATFTWUDS-YJBOKZPZSA-N 296.414 3.605 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 253475946 QADHLRWLCPCEKT-LPJTWDLVSA-N 290.447 3.671 0 50 CHAA in-vitro Cc1nc(NCc2ccc(O)cc2)c2c(C)c(C)sc2n1 336850041 VOHIUHMZJGRGAQ-UHFFFAOYSA-N 299.399 3.934 0 50 CHAA Cc1ccsc1CN(C)CC[C@H](O)c1ccccc1 383633378 KWOIESUGVZXIJL-HNNXBMFYSA-N 275.417 3.612 0 50 CHAA CCc1ncc(CN[C@H](c2ccccc2C)C2CC2)cn1 414348693 JKWQXHZOUPXCKA-SFHVURJKSA-N 281.403 3.588 0 50 CHAA CSCc1nnc(SCC2(C)CCCC2)o1 585133015 MTWMZOGAQIDFFI-UHFFFAOYSA-N 258.412 3.605 0 50 CHAA Cc1cc(C)n(Cc2nc(C3CC3)nn2C2CCCCC2)n1 670444357 CGUDTHKWEWYXKG-UHFFFAOYSA-N 299.422 3.522 0 50 CHAA CCc1ccc(CN(CC)C(=O)[C@@H]2CC2(C)C)cc1 1506415600 ZCFPXTKNPXMYST-HNNXBMFYSA-N 259.393 3.644 0 50 CHAA O=C(c1ccc(Cl)o1)N1CCCC[C@@H]1c1ccccn1 1857688521 NYRQOHAWTYKRIG-GFCCVEGCSA-N 290.750 3.695 0 50 CHAA COC(=O)c1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1 302892 SWDWVWLCVSJMMU-CYBMUJFWSA-N 297.354 3.606 0 50 CHAA Brc1cccc(-c2cn3ccsc3n2)c1 433046 FXOQEMTVRAXLKM-UHFFFAOYSA-N 279.162 3.825 0 50 CHAA O=C(NCc1ccccn1)c1ccccc1-c1ccccc1 618388 BRJVJIFWOIZWMY-UHFFFAOYSA-N 288.350 3.679 0 50 CHAA COc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1 4240018 UIIDLHTYIPNMEH-UHFFFAOYSA-N 271.404 3.754 0 50 CHAA Cc1cccc(-c2nc3sc4c(c3c(=O)o2)CCC4)c1 4575244 XSBFOPSZGFYAJO-UHFFFAOYSA-N 283.352 3.714 0 50 CHAA NCCCCc1c(-c2cccnc2)[nH]c2ccccc12 6658154 HJDJYXLTFIMZCX-UHFFFAOYSA-N 265.360 3.511 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 9426481 LZVRJVPMCWVZDJ-GFCCVEGCSA-N 285.774 3.860 0 50 CHAA Cc1ccc(C2=C[C@@H](c3ccccc3)n3ncnc3N2)cc1 100486039 OZJZEAJMAKJHAP-KRWDZBQOSA-N 288.354 3.643 0 50 CHAA COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2nccc2N1 2774940 HBCXWEXMERAVIT-JQWIXIFHSA-N 297.280 3.552 0 50 CHAA FC(F)[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2ccnn21 2784749 OEFKRFDOUVYBDN-MNOVXSKESA-N 283.709 3.900 0 50 CHAA CSCCCN(C)[C@@H](C)c1nc(C)sc1C 215542569 WJQLSVRBOKTMDD-VIFPVBQESA-N 258.456 3.506 0 50 CHAA Cc1cc(Cn2cc(Cl)ccc2=N)c2ncccc2c1 334157747 XTRRFAPNIKFCFV-UHFFFAOYSA-N 283.762 3.526 0 50 CHAA Clc1ccc(Cn2nccc2NCc2ccccn2)cc1 237721532 PJSPYUFYTWPHOB-UHFFFAOYSA-N 298.777 3.592 0 50 CHAA C[C@@H]1CC2(CCC2)CN1C(=O)Nc1ccc2c(c1)CCCN2 334861180 ISOOJQLJQHVCDS-CYBMUJFWSA-N 299.418 3.841 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)NCc2ccsc2)cc1 42936592 DYXGAWWIWCMEIQ-LBPRGKRZSA-N 291.441 3.854 0 50 CHAA CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)C1CCCCC1 147971630 SGIDZXXAOQLVBQ-CYBMUJFWSA-N 283.412 3.685 0 50 CHAA CCC[C@@H]1CCCCN1C(=O)Nc1c(C)noc1CC 183402524 QYOLQAJXLGVUHK-GFCCVEGCSA-N 279.384 3.732 0 50 CHAA CC(=O)c1c(Br)ccc(F)c1Br 263625206 XRTYZXGAQWWUMO-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA COc1ccc(-c2ccc(O)c(Cl)c2)cc1F 65343309 BGJSWYUYDPQDAA-UHFFFAOYSA-N 252.672 3.860 0 50 CHAA in-vitro Cc1csc2c(=O)n(Cc3ccc(Cl)s3)cnc12 32561099 AYJDDXJAGMGCJV-UHFFFAOYSA-N 296.804 3.530 0 50 CHAA Fc1cc2cnn([C@@H]3CCCCO3)c2cc1Br 71790122 AALBWOZBUDEMEV-LBPRGKRZSA-N 299.143 3.637 0 50 CHAA in-vitro COc1ccnc(CSC[C@@H]2CC[C@@H]3C[C@@H]3C2)c1OC 1166595362 UUGRGWQKODICDE-UPJWGTAASA-N 293.432 3.768 0 50 CHAA CC(C)CNc1ccc(C(=O)N2CCCC[C@H]2C)cc1 170616015 APOVJBGJUCJTIN-CQSZACIVSA-N 274.408 3.769 0 50 CHAA Fc1cc2ncnc(NCCc3ccccc3)c2cc1F 170632556 JUSZEOFUSRCXSE-UHFFFAOYSA-N 285.297 3.563 0 50 CHAA O=C(Nc1cccnc1)Nc1ccc(F)c(Cl)c1 611836 UWJPQLWOHYXMFB-UHFFFAOYSA-N 265.675 3.518 0 50 CHAA COC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl 6020191 YTAXYXOJOYIQQO-YFKPBYRVSA-N 283.538 3.587 0 50 CHAA in-vitro CCC(=O)c1ccc(NC(=O)c2cccs2)cc1 390167 JBQVGXAALIKTEY-UHFFFAOYSA-N 259.330 3.593 0 50 CHAA CCOC(=O)c1sc(Nc2cccc(C)c2C)nc1C 529012 UCRJCBNECWQCPB-UHFFFAOYSA-N 290.388 3.989 0 50 CHAA CC(C)NC(=O)c1ccc(COc2ccccc2Cl)o1 5032822 CXBQBJPYVRIMKZ-UHFFFAOYSA-N 293.750 3.650 0 50 CHAA Cc1cc(N2C[C@H]3C[C@@]3(C)C2)c2cc(F)cc(F)c2n1 1772817778 WZHQMZAVNZZMFE-HWPZZCPQSA-N 274.314 3.668 0 50 CHAA COc1ccccc1/C=C/CN(C)C1CCCCC1 16662808 CPKGKGZUEHHRRA-CSKARUKUSA-N 259.393 3.973 0 50 CHAA CC[C@@H](O)c1nccn1Cc1c(Cl)oc2ccccc12 857245976 WERLJVXYHTYQCB-GFCCVEGCSA-N 290.750 3.774 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(Cl)cc1 227218840 DYJFROHVVAUQDU-SNPRPXQTSA-N 293.794 3.558 0 50 CHAA CCc1ccsc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1 2325840690 LOHDQYXZEQSDTK-UHFFFAOYSA-N 292.404 3.561 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@@H]2CCC[C@@H]21)c1cccc(F)c1 2325874921 BGTRHRIEGUCNQW-PCBIJLKTSA-N 276.351 3.909 0 50 CHAA O=C(COc1ccc(F)cc1)Nc1cccc2ccccc12 37891 NELGPGVVBDOERT-UHFFFAOYSA-N 295.313 3.996 0 50 CHAA CN(C(=O)Oc1cccc2cccnc12)c1ccccc1 83140 YBBHRQSZPDDWNW-UHFFFAOYSA-N 278.311 3.870 0 50 CHAA CC(=O)c1ccc(OCc2cnc(Cl)s2)cc1 170263 FWMMAMJSDCWVEP-UHFFFAOYSA-N 267.737 3.578 0 50 CHAA O=C1C=C(c2ccc(Cl)cc2)OC2(CCCC2)O1 203621 MCHDTTSGVWGQNU-UHFFFAOYSA-N 264.708 3.525 0 50 CHAA Cc1ccc(-c2nc(-c3ccncc3)no2)cc1Cl 317161 QTCYFCFPPOXVSX-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA Cc1ccc(-c2ccc(C=O)o2)c(Br)c1 444607 JRJUEVPOZMWWNK-UHFFFAOYSA-N 265.106 3.830 0 50 CHAA CCOc1ccc(NCCC(=O)c2cccs2)cc1 446363 DKVGYCOOGZSUTR-UHFFFAOYSA-N 275.373 3.832 0 50 CHAA Cc1cc(C)nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 4999144 IKHKHYNDNBGOJN-UHFFFAOYSA-N 299.418 3.789 0 50 CHAA O=C(Nc1ccccc1OC(F)(F)F)c1ccc(F)cc1 9337210 ACDGUZNYOUBXMD-UHFFFAOYSA-N 299.223 3.977 0 50 CHAA CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1 27399839 VMGHJYZGEQOTFD-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA COc1ccc(NC(=O)Nc2cccc3[nH]ccc23)cc1 170889033 XUVLCDYFNBSDTK-UHFFFAOYSA-N 281.315 3.821 0 50 CHAA Cc1ccc(F)cc1-c1noc(-c2scnc2C)n1 328593884 VVYLQGFCUPXJAT-UHFFFAOYSA-N 275.308 3.616 0 50 CHAA O=C(c1cccc(F)c1)N1CCC[C@H]1c1ccccc1F 36619689 SVQMXQDOBFGUJX-INIZCTEOSA-N 287.309 3.942 0 50 CHAA CN(C)C(=O)CSCC1CCC(c2ccccc2)CC1 342010708 CBBLJLXSMHTCRB-UHFFFAOYSA-N 291.460 3.782 0 50 CHAA Cc1cc([C@H]2CCCN2C(=O)Nc2cccc(C)c2C)no1 43136124 GSECRYNUIQOABW-MRXNPFEDSA-N 299.374 3.969 0 50 CHAA CC[C@H](C)c1ccc(-c2cnn(C)c2C(C)=O)cc1 426528174 ZYIJWCMORFRSJS-NSHDSACASA-N 256.349 3.803 0 50 CHAA O=C(NCCC[C@@H]1CCOC1)Nc1cccc2ccccc12 96150964 VPPVEEYRUREMAO-CQSZACIVSA-N 298.386 3.778 0 50 CHAA Cc1nc(-c2ccccc2N(C)C)c2ccccc2n1 96166749 LHANEXXIYOCUQF-UHFFFAOYSA-N 263.344 3.671 0 50 CHAA Cc1nc(Cc2sc(C)nc2C)n(C2CCCCC2)n1 96154074 PIFGJOSTNBFAJU-UHFFFAOYSA-N 290.436 3.756 0 50 CHAA CC[C@@H](c1cccnc1)N(C)C(=O)Nc1ccc(C)nc1C 97492516 ROLDDTCCKSXTCO-INIZCTEOSA-N 298.390 3.708 0 50 CHAA C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@H]2O 257345889 MGZZPWXYQSLHGQ-AVNVQCJHSA-N 292.463 3.751 0 50 CHAA C=CC(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 1875381553 YMHCLBNMCIASQS-UHFFFAOYSA-N 278.783 3.701 0 50 CHAA CCc1nc(S[C@@H]2CCCc3c(Cl)ccnc32)n[nH]1 1458901219 ZXWPOQBSNZYWEF-SNVBAGLBSA-N 294.811 3.585 0 50 CHAA Cc1cc(F)ccc1CNCc1cc(CC(C)C)no1 952872870 QOGNMUNVCGNEBJ-UHFFFAOYSA-N 276.355 3.610 0 50 CHAA C=CC(=O)N1CC2(CCCC2)c2cccc(Cl)c21 1776007298 RERQXCYCXDKTHG-UHFFFAOYSA-N 261.752 3.684 0 50 CHAA CCOC(=O)C(F)(F)c1cccc(Cl)c1Cl 40456607 FMQWWLXSJWBVAJ-UHFFFAOYSA-N 269.074 3.648 0 50 CHAA in-vitro Cc1nc(NC(=O)/C=C/c2ccc(F)cc2)sc1C 291534 NYRCJFJZSLCUDE-VMPITWQZSA-N 276.336 3.551 0 50 CHAA CC(C)c1ncc(-c2cccc(CC(=O)O)c2)s1 1875250084 WLAPLYVDXCNTRA-UHFFFAOYSA-N 261.346 3.561 0 50 CHAA Cc1cccc(Cn2ncc(C)c2NC(=O)C2CCCC2)c1 1529182664 YVEUIHYHJOUXDX-UHFFFAOYSA-N 297.402 3.677 0 50 CHAA COc1cc(SC)ccc1C(=O)Nc1ccc(F)cc1 373372 KKCCVICIGVTCHW-UHFFFAOYSA-N 291.347 3.809 0 50 CHAA CCCC(=O)c1ccc(NC(=O)c2cccs2)cc1 390168 WVOTYJWXHWVIAP-UHFFFAOYSA-N 273.357 3.983 0 50 CHAA Cc1cccc(NC(=O)c2c(Cl)cccc2Cl)n1 434543 AXMJXZBWHBVWSQ-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA Cc1oc(-c2ccoc2)nc1CN1C[C@H]2CCC[C@@H]1C2 138511130 XOWPHZCWVOPGJJ-GXTWGEPZSA-N 272.348 3.617 0 50 CHAA CCOc1ccccc1NC(=O)/C=C/c1ccc(C)o1 476170 LGDFJGPBNILKAH-ZHACJKMWSA-N 271.316 3.639 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccc2c1CCCC2 1170349 PFUOBXUFHURHNO-CQSZACIVSA-N 295.382 3.971 0 50 CHAA CC(C)(C)NC(=O)[C@@H](Nc1ccccc1)c1ccccc1 5284049 ALUQCQYATHIIEI-INIZCTEOSA-N 282.387 3.755 0 50 CHAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCCCC1 13688988 PJKCHLRBJXKIFJ-CQSZACIVSA-N 283.371 3.620 0 50 CHAA O[C@@](c1ccccc1)(c1ccncc1)C1CCCCC1 15781943 RBUHFRYWXLKAPF-GOSISDBHSA-N 267.372 3.898 0 50 CHAA O=C(CSc1ccc2ccccc2c1)NCc1ccco1 4842307 OKMNRROBUZLFRR-UHFFFAOYSA-N 297.379 3.841 0 50 CHAA FC(F)(F)c1cnc(Br)c(Cl)c1 157713 SMTKGMYGLYWNDL-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA in-vitro COc1ccc(C)cc1-c1[nH]c2ccccc2c1C=O 3675813 XFKGQINCPUDDBC-UHFFFAOYSA-N 265.312 3.964 0 50 CHAA in-vitro Cc1ccc2c(-c3ccc4c(c3)OCCO4)cccc2n1 1239604251 PCYGVYZVEGVGCK-UHFFFAOYSA-N 277.323 3.981 0 50 CHAA CC[C@@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 149967 JVWXVCRPLMKZFQ-SSDOTTSWSA-N 261.152 3.913 0 50 CHAA Cc1ccc2c(=O)cc(-c3cccc(F)c3)oc2c1 266003 MROIBHULTUGBPV-UHFFFAOYSA-N 254.260 3.908 0 50 CHAA Cc1cc(Cl)c(C(=O)N[C@@H](C)C2CC2)cc1Cl 283607 AXTBBWABUSUUBN-QMMMGPOBSA-N 272.175 3.830 0 50 CHAA C[C@H](NC(=O)C(C)(C)C)c1ccc(Br)cc1 439383 ZLUNJWQJXQFSAM-VIFPVBQESA-N 284.197 3.672 0 50 CHAA OCc1nc2ccccc2n1Cc1cccc2ccccc12 452637 IIFKREJQNZCTQL-UHFFFAOYSA-N 288.350 3.730 0 50 CHAA CC(=O)Nc1c(-c2ccc(C)cc2)nc2ccc(Cl)cn12 459318 QVKUBYDFFZHEPS-UHFFFAOYSA-N 299.761 3.922 0 50 CHAA Cc1n[nH]c(C)c1CCCCOc1ccc(F)cc1 2484813 DKLQEUBYAKTIKE-UHFFFAOYSA-N 262.328 3.567 0 50 CHAA CC(C)c1ccc(O[C@@H](C)c2n[nH]c(=S)n2C)cc1 6359061 ORCYKNXZCPJCCG-JTQLQIEISA-N 277.393 3.741 0 50 CHAA Cc1ccc(CCC(=O)NCc2ccc(Cl)cc2)cc1 10365788 HYJIBLOVQNZTEB-UHFFFAOYSA-N 287.790 3.897 0 50 CHAA CCCN(Cc1ccccc1F)C(=O)[C@H]1CC=CCC1 67790381 GVHNCRRBHVBDMF-AWEZNQCLSA-N 275.367 3.921 0 50 CHAA COCCCN[C@@H](C)CC[C@@H](C)Oc1ccccc1C 22064852 JKGRVROLTFTBSL-JKSUJKDBSA-N 279.424 3.557 0 50 CHAA O=C1C[C@H](c2cccs2)Sc2nc3ccccc3n21 167022 YPNVMTXOCFYHSH-GFCCVEGCSA-N 286.381 3.975 0 50 CHAA O=C1CCCCCN1Cc1cccc(F)c1C(F)(F)F 95530426 FAGHCSRCGBYOFT-UHFFFAOYSA-N 289.272 3.747 0 50 CHAA C[C@@H]1[C@@H](NC(=O)[C@@]2(C)CC2(Cl)Cl)CCC[C@H]1C 239046887 FYNCDKRQFLAWQU-FYLLDIAZSA-N 278.223 3.511 0 50 CHAA O=C(C[C@@H]1C=CCC1)NC1(Cc2ccc(Cl)cc2)CC1 534588266 DKLRBAYLBJZGOE-CYBMUJFWSA-N 289.806 3.888 0 50 CHAA O=C1CCCCN1c1cccnc1[C@@H]1[C@H]2CCCC[C@H]21 1875272792 VDPUFWOMFCUJCC-VIKVFOODSA-N 270.376 3.502 0 50 CHAA COc1cc(F)cc(-c2nc3cc(C)ccc3n2C)c1 1875406177 YWLVPVIXXLGMMR-UHFFFAOYSA-N 270.307 3.696 0 50 CHAA CSc1ccccc1NC(=O)c1cc(F)ccc1F 16649099 HVRRKOQLKYFVBQ-UHFFFAOYSA-N 279.311 3.939 0 50 CHAA c1ccc2oc(N3CCC[C@H](c4ccncc4)C3)nc2c1 408522838 MKKOBGUFHHJXMU-AWEZNQCLSA-N 279.343 3.607 0 50 CHAA CC(C)/C=C1\CCCC[C@H]1N(C)C(=O)NC(C)C 121007 JOHPYQQZBNTPHM-JWAFFJSPSA-N 252.402 3.561 0 50 CHAA CSc1ccc(-c2cccc(CC(=O)O)c2)cc1 1257598 YOHAYEFGZFABAN-UHFFFAOYSA-N 258.342 3.703 0 50 CHAA in-vitro CCC(CC)n1nccc1NC(=O)c1ccc(F)cc1C 1529189682 UMBKQRZGZVQRQH-UHFFFAOYSA-N 289.354 3.944 0 50 CHAA CC(C)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 444038 YKLZGTNKGDSRCA-KRWDZBQOSA-N 297.354 3.589 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 458293 WVEXHEIHIBTLOF-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCCCN(CC)C(=O)Nc1cccc(Cl)c1 2161846 LYAXBGCYHBHYFO-UHFFFAOYSA-N 254.761 3.994 0 50 CHAA CCNC(=O)c1ccc(-c2cc(Cl)c(O)cc2F)cc1 1772711016 YAUVHYWPOMLYNV-UHFFFAOYSA-N 293.725 3.601 0 50 CHAA COc1cnc(C)cc1-c1cc(Cl)c(O)cc1F 1772819864 VYLIGHBIKFCHTD-UHFFFAOYSA-N 267.687 3.564 0 50 CHAA CN(Cc1ccccc1)C(=O)c1cccc(Cl)c1 5509918 URUPOGRTXPSOOR-UHFFFAOYSA-N 259.736 3.612 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Nc1cc(C)ccn1 13281654 CEVVCLUYPYSMAR-UHFFFAOYSA-N 291.738 3.696 0 50 CHAA O=Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 16159057 HIAPYMWYTXDSDE-UHFFFAOYSA-N 267.206 3.705 0 50 CHAA CCN(CC)CCN(CC)Cc1ccc(SC)cc1 19637464 ODPFCIPHXVBCRH-UHFFFAOYSA-N 280.481 3.572 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2ccc(C)cc2)c1 3958901 KSXMTRFECJQCKX-UHFFFAOYSA-N 268.316 3.842 0 50 CHAA COc1ccccc1O[C@H](C)C(=O)c1cccc(Cl)c1 466879 AHEPHZRPIYWIHD-LLVKDONJSA-N 290.746 3.999 0 50 CHAA Fc1ccccc1-c1nnc2ccc3ccccc3n12 78574 PEEMALHNFXTACH-UHFFFAOYSA-N 263.275 3.689 0 50 CHAA c1cc(-c2ccc3sncc3c2)cc(-n2cncn2)c1 2325854789 VAHGQKKEFZHJET-UHFFFAOYSA-N 278.340 3.544 0 50 CHAA CC(=O)c1ccc(C)c(-c2ccnc3[nH]ccc23)c1 2325873616 NGBHQBXYWMPMAA-UHFFFAOYSA-N 250.301 3.741 0 50 CHAA CCN(CC)CCOc1ccc(Cc2ccccc2)cc1 2139 NFIXBCVWIPOYCD-UHFFFAOYSA-N 283.415 3.998 0 50 CHAA investigational O=Cc1ccc(-c2cccc(Br)c2)o1 369709 NUOIWDFBKGEKJD-UHFFFAOYSA-N 251.079 3.522 0 50 CHAA COc1ccccc1NC(=O)Nc1ccccc1Cl 395157 QFGFWIFBPJMEES-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA C[C@H]1CC[C@@H](c2nc(-c3cccc(Cl)c3F)no2)O1 225605088 IARPDIMHDJATGA-XVKPBYJWSA-N 282.702 3.769 0 50 CHAA C(=C/c1ccccc1)\CN1CCCC2(CCNCC2)CC1 67821166 JGPUSVBNSXCMBE-XBXARRHUSA-N 284.447 3.556 0 50 CHAA Cc1ccc(Oc2c(CO)c(-c3ccccc3)nn2C)cc1 168661 TWPSAPBHHKSMAC-UHFFFAOYSA-N 294.354 3.680 0 50 CHAA CC(C(=O)NC1CCCCC1)(C(F)(F)F)C(F)(F)F 3124638 JPSDJTXLDLNODQ-UHFFFAOYSA-N 291.235 3.566 0 50 CHAA biogenic Fc1ccc(-c2ccc(N3C[C@H]4CC=CC[C@H]4C3)nn2)cc1 71749356 QAXCLYSKSCXZKN-GASCZTMLSA-N 295.361 3.685 0 50 CHAA CC(C)CCN(CCC(C)C)C[C@@H]1CCCCCN1 39706271 FHUGWLMGVKKUOL-KRWDZBQOSA-N 268.489 3.913 0 50 CHAA FC(F)[C@@H](NCc1nnc(C2CC2)s1)c1ccccc1 451060139 FNSQEGFJWJGDFX-LBPRGKRZSA-N 295.358 3.512 0 50 CHAA CC(C)n1ccc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)n1 241739121 RAEITRUGDSPZGE-ZBFHGGJFSA-N 289.423 3.649 0 50 CHAA C[C@@H](N(C)C(=O)c1cnc(-c2ccco2)s1)C1(C)CC1 175594644 YUHJWSXTBCOOAS-SNVBAGLBSA-N 290.388 3.664 0 50 CHAA C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1 176644910 YDGXKTSYDWXTCZ-DOMZBBRYSA-N 296.370 3.570 0 50 CHAA C[Si](C)(C)C(n1nnc2ccccc21)[Si](C)(C)C 195776036 HDSDUAMLGKQKHL-UHFFFAOYSA-N 277.520 3.727 0 50 CHAA O=C([C@H]1CC=CCC1)N1CC[C@@H](c2c(F)cccc2F)C1 184934147 JCKOIEVMABGXKO-QWHCGFSZSA-N 291.341 3.637 0 50 CHAA CC[C@H](Nc1nc(C(C)C)no1)c1nc(C)cs1 170633606 XAQYJVRTACZZLM-VIFPVBQESA-N 266.370 3.521 0 50 CHAA C[C@@H](N[C@H](C)c1ccnc(O)c1)c1ccc(C(F)F)nc1 658024533 YKXVFDCFNRSLQF-NXEZZACHSA-N 293.317 3.532 0 50 CHAA COc1cc(Cl)c(Cl)c(Br)c1 113435192 BVZMVWRQCWSDSK-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cn2)C1(C)C 784036 GMNKPXQTZMAAPJ-YPMHNXCESA-N 278.783 3.912 0 50 CHAA CSc1ccccc1C(=O)[C@@H]1CCCN(C2CCC2)C1 12584653 NDWCHZVKDYKROF-CYBMUJFWSA-N 289.444 3.856 0 50 CHAA Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1Cl 3656461 IZSBXYOXGHBRFL-UHFFFAOYSA-N 271.751 3.999 0 50 CHAA COc1ccc(C(=O)Nc2ccc(Cl)cc2)c(OC)c1 5513275 WLYUBJCCNATTIS-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA COCCCCN1C[C@H](C(C)C)O[C@H](c2ccccc2)C1 1857722584 ZATVHUFSUBRJST-MSOLQXFVSA-N 291.435 3.511 0 50 CHAA NCc1ccccc1Oc1ccc(C(F)(F)F)cc1 2513067 ZBZCERFGQGUNDC-UHFFFAOYSA-N 267.250 3.956 0 50 CHAA in-vitro CN(C(=O)c1cccc2cn[nH]c12)C1CCC(C)(C)CC1 124874509 AOMVJUPEJZZIEN-UHFFFAOYSA-N 285.391 3.604 0 50 CHAA CC[C@@H](COC)n1cc(-c2ccc(C(F)(F)F)cc2)nn1 2325822523 AGJMLSFEVNTSJB-LBPRGKRZSA-N 299.296 3.561 0 50 CHAA COc1ccc(Br)cc1CN1CCC(C)CC1 182799 IMTRDCJINBPCEG-UHFFFAOYSA-N 298.224 3.690 0 50 CHAA Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 251490 PEGGJXXXZVXBPM-UHFFFAOYSA-N 295.367 3.645 0 50 CHAA Cc1ccccc1-c1nnc(Cc2ccccc2)o1 304959 JZHCEMJHDDBPPQ-UHFFFAOYSA-N 250.301 3.636 0 50 CHAA Cc1c(C(=O)c2ccccc2)oc2cc(O)ccc12 337362 SLMKWQHNVPQJAE-UHFFFAOYSA-N 252.269 3.678 0 50 CHAA COc1ccc2nc(-c3ccccc3)cc(C(=O)O)c2c1 409815 AMQMKQXMOAQMSJ-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA NC(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 437561 GORUPQJHFVSDIY-UHFFFAOYSA-N 295.169 3.751 0 50 CHAA Cc1cc(F)ccc1NC(=O)CSc1ccccc1 3524372 WVRNVUIZRROINV-UHFFFAOYSA-N 275.348 3.865 0 50 CHAA C[n+]1c(/C=C\c2ccc3c(c2)OCO3)ccc2ccccc21 4578829 GRMAEIFGYNRRLN-TWGQIWQCSA-N 290.342 3.563 0 50 CHAA CCN(CC)CCOc1c(C)cc(C)cc1Cl 5024248 DNXHSEIBVKNNLO-UHFFFAOYSA-N 255.789 3.677 0 50 CHAA CCOc1ccc(NP(=O)(OCC)OCC)cc1 5718769 MHLUZQMYGYOZIR-UHFFFAOYSA-N 273.269 3.678 0 50 CHAA CC(=O)Nc1ccc2oc(-c3ccccc3C)cc(=O)c2c1 9659942 LIPPGQBBFCQLMG-UHFFFAOYSA-N 293.322 3.727 0 50 CHAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)c(F)c1 12380784 SGMPHDYAHUJKLF-VIFPVBQESA-N 295.260 3.510 0 50 CHAA CCOc1ccc(C(=S)NC2CCCCC2)cc1 13483389 MUQIHLDVVKALPU-UHFFFAOYSA-N 263.406 3.683 0 50 CHAA CC(C)Cc1cc(CN2CCCC[C@H]2c2ccccn2)no1 20118837 IXWAWJIQMAESQY-SFHVURJKSA-N 299.418 3.995 0 50 CHAA Nc1ccc(OCc2cccc(F)c2)cc1Cl 50470726 HTOOFJHPCPQRAB-UHFFFAOYSA-N 251.688 3.640 0 50 CHAA CCCCn1ncc2cc(Br)ccc21 65337569 WZKCPFIDHKMCCK-UHFFFAOYSA-N 253.143 3.599 0 50 CHAA in-vitro c1cncc(Cc2nc(CC3CC3)nn2C2CCCCC2)c1 95386813 SXKNTELCICPLHM-UHFFFAOYSA-N 296.418 3.722 0 50 CHAA CCSc1ccccc1NC(=O)N1CC=C[C@@H]1CC 97766427 RRUGSPCYXBTUOE-LBPRGKRZSA-N 276.405 3.981 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@@H](C(C)C)CC2)no1 122059046 UKYNKTCOTRFOQY-CYBMUJFWSA-N 278.396 3.696 0 50 CHAA CC(C)(O)c1ccc(CN[C@@H]2CCCc3occc32)cc1 193305050 KBNFAQQVJJKJDE-MRXNPFEDSA-N 285.387 3.674 0 50 CHAA C[C@H]1[C@H](C(=O)c2ccccc2)[C@@H]1C(=O)c1ccccc1 239306275 GQQMNGZUUPRBMD-DVSIDAKKSA-N 264.324 3.634 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1[C@@H](O)CC2=O 254759072 NDMWORHBIUVARH-HETZHPRYSA-N 290.447 3.959 0 50 CHAA O=C(O)c1ncc(C(F)(F)F)cc1Sc1ccccc1 390822252 GHRXTUYZHPNCDI-UHFFFAOYSA-N 299.273 3.950 0 50 CHAA CCCC[C@@H](C)N(C)C(=O)Cc1ccsc1C 565278600 VOGLRQSIEUPCCW-LLVKDONJSA-N 253.411 3.636 0 50 CHAA CC(=O)N[C@@H](C)c1ccc(-c2ccc(F)c(C)c2O)cc1 1772809055 KTTQGCVRNXNWBZ-NSHDSACASA-N 287.334 3.704 0 50 CHAA Cc1cnnc(N2CCC[C@@H](c3ccccc3)CC2)c1C 1857674540 MQLACGMDKNERPB-QGZVFWFLSA-N 281.403 3.868 0 50 CHAA CC(C)Cc1cc(C(=O)N2CC[C@@H]2c2cccs2)on1 1857702672 GNTAJMSHPUHVRG-GFCCVEGCSA-N 290.388 3.522 0 50 CHAA O=C([C@H]1CCC2(CC2)C1)N1CC[C@@H](c2cccs2)C1 1875315813 IUAFECDFNWPMGU-QWHCGFSZSA-N 275.417 3.644 0 50 CHAA CC(C)c1ccc(OCC(=O)NCCc2ccccc2)cc1 128654 AZZFQZQTMLQCPD-UHFFFAOYSA-N 297.398 3.548 0 50 CHAA O=C(O)Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 395785 KKXGLNWTKMTBHC-UHFFFAOYSA-N 294.709 3.685 0 50 CHAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C)ccc2C)c1 608854 DGGSUNSJCPMYRX-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA CN(C)CCCN(c1ccccc1)c1ccccc1 1670187 FTUYMJDJFCWGRF-UHFFFAOYSA-N 254.377 3.776 0 50 CHAA CCOc1cccc(NC(=O)COc2ccc(CC)cc2)c1 9816661 FNCWTAXIHWROPR-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA Fc1cccnc1Oc1cccc(CN2CCCC2)c1F 67846971 HLOTXHLQDXDMAK-UHFFFAOYSA-N 290.313 3.748 0 50 CHAA Cc1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1 170015611 MRLZQIFOPGKHBR-UHFFFAOYSA-N 290.326 3.605 0 50 CHAA CC(C)n1cnc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)c1 252497286 QCYFVMCIUMQTSW-GOEBONIOSA-N 289.423 3.649 0 50 CHAA CC(C)[C@@H](CNC(=O)CCc1ccoc1)Cc1ccccc1 252489661 JVSSHACMDCHWKA-GOSISDBHSA-N 299.414 3.843 0 50 CHAA CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1 4072833 FTFKSPMNZBTEOQ-UHFFFAOYSA-N 255.248 3.837 0 50 CHAA Cc1nc2ccc(NC(=O)NCC3(C(C)C)CC3)cc2o1 176257315 QVOYNJBDPKDUHY-UHFFFAOYSA-N 287.363 3.694 0 50 CHAA CC(=O)N(Cc1cccnc1)c1cc(C)ccc1Cl 239637066 BIRCSTPUDILSOS-UHFFFAOYSA-N 274.751 3.597 0 50 CHAA Cc1nc(C)c(C(=O)N(C)[C@@H]2CCC[C@@H]2c2ccccc2)o1 297129003 HLPVBPFHTVNTCW-HZPDHXFCSA-N 298.386 3.700 0 50 CHAA C[C@]12CC[C@H](O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253497551 BTTWKVFKBPAFDK-XDQBVRMPSA-N 290.447 3.671 0 50 CHAA CC[C@H](CO)Nc1ccc(-c2ccccc2Cl)cn1 629689948 CWSMRUOAIQGWAP-GFCCVEGCSA-N 276.767 3.585 0 50 CHAA O=C(NCC[C@H]1CCOC1)c1ccccc1-c1ccccc1 534631773 NNHPQBUJFBWTLB-HNNXBMFYSA-N 295.382 3.510 0 50 CHAA Cc1cccc(-n2nc(C3CC3)nc2-c2ccsc2)n1 670463854 OXPSFLZGNFTPSF-UHFFFAOYSA-N 282.372 3.577 0 50 CHAA COCc1nc(-c2cccs2)n(C2CCCCC2)n1 670474368 PPGRJGOVQPCALX-UHFFFAOYSA-N 277.393 3.658 0 50 CHAA Nc1cc(F)cc(Br)c1OCc1ccccc1 37250566 BRWDOSSHMJXEOM-UHFFFAOYSA-N 296.139 3.749 0 50 CHAA in-vitro O=C(Nc1ccc(Cl)nc1)N1CC2(CCCCC2)C1 273702906 DCXZFXDMEXXGPW-UHFFFAOYSA-N 279.771 3.533 0 50 CHAA C=Cc1ccc(C(=O)N(CCOC)Cc2ccc(C)o2)cc1 170595941 ULYQVFCXWCBFAK-UHFFFAOYSA-N 299.370 3.520 0 50 CHAA COC[C@H](NCc1ccc(Cl)cc1F)c1ccco1 189185472 ADRSIWGSYDMRLH-ZDUSSCGKSA-N 283.730 3.549 0 50 CHAA C[C@@H](NCc1ccnc(N)c1)c1ccc(Cl)cc1Cl 191556946 NPKFSJUGZHIWFX-SECBINFHSA-N 296.201 3.821 0 50 CHAA Cc1sc(-c2ccc3c(c2)CCCC3)nc1CCO 665128135 DJVYTPFFTLTUMO-UHFFFAOYSA-N 273.401 3.532 0 50 CHAA O=C(OCc1ccccc1F)c1cc(Cl)ccc1O 527811 FPZNNULQMRNFJW-UHFFFAOYSA-N 280.682 3.542 0 50 CHAA CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 2015833 VOKSWYLNZZRQPF-CCKFTAQKSA-N 285.431 3.883 0 50 CHAA in-vitro CC[C@H]1CCc2sc(C(=O)Nc3cccnc3)cc2C1 15435783 VPCIMTKEHJTASC-NSHDSACASA-N 286.400 3.910 0 50 CHAA COc1cc(F)cc(CN2CCC3(CCCC3)CC2)c1 1140478214 ZIXSGTYYJXCJST-UHFFFAOYSA-N 277.383 3.991 0 50 CHAA c1ncn(-c2nc(-c3ccc(C4CCC4)cc3)cs2)n1 2325792020 USGOUQFFTOWBIS-UHFFFAOYSA-N 282.372 3.658 0 50 CHAA Cn1c(-c2cccc3ccccc23)nc2ccncc21 2325854482 GKOJJEQXNOJUEB-UHFFFAOYSA-N 259.312 3.789 0 50 CHAA Cc1cc2[nH]c(=S)[nH]c2c(Br)c1C 53085 QMKQEBRZTFNBSQ-UHFFFAOYSA-N 257.156 3.605 0 50 CHAA COc1ccc(/C=C/C(=O)Oc2ccccc2Cl)cc1 70825 ITULFRGSWGNFJO-DHZHZOJOSA-N 288.730 3.967 0 50 CHAA O=C(O)CCn1c(C2CCCCC2)nc2ccccc21 84990 RLVPNSMMTGHJBC-UHFFFAOYSA-N 272.348 3.559 0 50 CHAA CCOC(=O)c1csc(-c2ccc(Cl)cc2)n1 91312 XNLWONXVKLZJMC-UHFFFAOYSA-N 267.737 3.640 0 50 CHAA in-vitro CC(C)N(C(C)C)S(=O)(=O)c1ccc2ccccc2c1 318768 CICSYGHKYYPSGP-UHFFFAOYSA-N 291.416 3.647 0 50 CHAA Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1 352499 IQYSTSHQRRVQGE-UHFFFAOYSA-N 277.534 3.928 0 50 CHAA biogenic,in-vitro C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(F)cc1 398231 IEXKJDWCPMMFHZ-GXFFZTMASA-N 251.301 3.953 0 50 CHAA COc1ccccc1NC(=O)NCc1cc(C)ccc1C 398723 GZDRCQLOHMWCMW-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA CCCC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2 456444 QDCSSDFXKNGDOJ-UHFFFAOYSA-N 298.411 3.552 0 50 CHAA Cc1ccc(CC(=O)Nc2cc(C)ccc2C)cc1 463787 MTPSCOAPUVGVBV-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA COc1ccc(NC(=O)c2ccoc2C)cc1Cl 779103 VYVSMMQDKPLMOX-UHFFFAOYSA-N 265.696 3.502 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)o1 1056258 PPLYBGYHPONFKS-UHFFFAOYSA-N 269.222 3.859 0 50 CHAA Cc1cc(C)c2oc(-c3cccs3)c(O)c(=O)c2c1 1788345 TVHDFNBZDIZXJG-UHFFFAOYSA-N 272.325 3.844 0 50 CHAA Cc1ccc(OCCOc2cccc(C=O)c2)cc1C 2834403 VWDVWCAGEAGSPF-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)Nc2nccs2)ccc1Cl 4842631 XVGBNRNTOJQNTD-VIFPVBQESA-N 296.779 3.511 0 50 CHAA CCC(=O)Nc1cccc(OC(=O)c2cccc(C)c2)c1 12137762 VBYCTURHNKTJTN-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA CC(C)(C)NCCCOc1cccc2ccccc12 12381483 YLLLSRKPFDXYFM-UHFFFAOYSA-N 257.377 3.997 0 50 CHAA Cc1c(Cl)cccc1NCc1ccc2c(c1)OCO2 16663277 XBJBEAATQZZRCO-UHFFFAOYSA-N 275.735 3.989 0 50 CHAA C1CCC(CCCN2CCC[C@H](N3CCCC3)C2)C1 19221983 FJOZOAVBQUVKAF-KRWDZBQOSA-N 264.457 3.517 0 50 CHAA O=C1C2(CCCCC2)[C@@H](N2CCCC2)[C@@]12CC=CCC2 43215041 XPHRGMDHYLOARH-RDJZCZTQSA-N 273.420 3.711 0 50 CHAA Cc1ncsc1C(=O)N(C)[C@@H]1CCCc2ccccc21 46753421 KMNDUWZXOUMVDX-CQSZACIVSA-N 286.400 3.601 0 50 CHAA Cc1ccncc1C(=O)N(Cc1ccco1)[C@@H](C)C(C)C 55385144 DFFAEXFZSGAXSK-AWEZNQCLSA-N 286.375 3.670 0 50 CHAA COCc1cccc(NC(=O)Cc2cccc(Cl)c2)c1 67801029 GHWZCZAFYCYSHN-UHFFFAOYSA-N 289.762 3.668 0 50 CHAA CSc1ccc(-c2nccn2Cc2ccccn2)cc1 67872078 SCBBVAKGPUPQQI-UHFFFAOYSA-N 281.384 3.715 0 50 CHAA CC1(C)CCC[C@@]2(C)[C@@H]3CC(=O)O[C@@]3(C)CC[C@H]12 80572978 IMKJGXCIJJXALX-KOZAUXTDSA-N 250.382 3.935 0 50 CHAA endogenous,in-man Cc1ccccc1[C@H](C)Nc1cccc2c1OCCO2 178020672 WZEZGMUZOZCTLP-ZDUSSCGKSA-N 269.344 3.939 0 50 CHAA CCc1cc(NC(=O)N2CCC[C@H]2CSC)ccc1C 181975137 AXBDYNKVSXDDQT-HNNXBMFYSA-N 292.448 3.917 0 50 CHAA O=C(O)C[C@H](c1ccccc1)[C@H]1CCc2ccccc2C1=O 196395079 FNJYHUMCHFPHNB-IAGOWNOFSA-N 294.350 3.690 0 50 CHAA Cc1cncc(CSc2nnc(-c3cccs3)[nH]2)c1 225499958 CHDIXFGAWWNIJE-UHFFFAOYSA-N 288.401 3.529 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 244866480 VWWRZBUAFTXZNP-FQOPFDEGSA-N 275.779 3.879 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](N)(=O)c1ccccc1 263621516 JEIUEGUEQPISEY-KHTYJDQRSA-N 295.363 3.941 0 50 CHAA Cc1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)o1 275534202 MCQXSZCDRHDXRQ-INIZCTEOSA-N 285.391 3.527 0 50 CHAA CC[C@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1 1650847056 FXDOCGSBMQQCGG-AWEZNQCLSA-N 292.386 3.633 0 50 CHAA COc1nc2ccccc2cc1-c1ccn2ccnc2c1 1875251080 VFDDJYOLJWNJSQ-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccco1 85816 KZSMQYCOVOZCSB-UHFFFAOYSA-N 278.311 3.518 0 50 CHAA c1ccc(Nc2nc(-c3cccnc3)cs2)cc1 281270 HRURRSSTVJWJKN-UHFFFAOYSA-N 253.330 3.949 0 50 CHAA Cc1cc(C)c(NC(=O)OCc2ccccn2)c(C)c1 392574 RDAWLJZXMQARIJ-UHFFFAOYSA-N 270.332 3.756 0 50 CHAA CCOC(=O)c1cc2cc3cc(OC)ccc3nc2s1 469305 JGYRHLTXWVCZNR-UHFFFAOYSA-N 287.340 3.635 0 50 CHAA FC(F)C(F)(F)Oc1ccc(Br)cc1 2168605 VKJYIOCMIHTAET-UHFFFAOYSA-N 273.023 3.686 0 50 CHAA c1ccc(OCCCn2cnc3ccccc32)cc1 2311088 SEZLNVHHXVVOLV-UHFFFAOYSA-N 252.317 3.505 0 50 CHAA COC(=O)C(C)(C)CCCOc1cc(C)ccc1C 2524892 YKCQSETYDHFYFZ-UHFFFAOYSA-N 264.365 3.662 0 50 CHAA in-vitro CC(C)COC(=O)Oc1ccccc1Br 3099562 UXUIEDUKQXVYKH-UHFFFAOYSA-N 273.126 3.621 0 50 CHAA Cc1ccnc(NCc2ccc(Br)cc2)c1 4205165 SQCMGRPAYBKDBS-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA C[C@@H](NC1CCCCC1)[C@@H](O)C12CC3CC(CC(C3)C1)C2 4363350 QHPUFCJLHPLOQB-ZPHDHXEYSA-N 291.479 3.875 0 50 CHAA CCCCNC(=O)c1c2c(nc3ccccc13)CCCC2 4542410 GLWVFSXRCHILIR-UHFFFAOYSA-N 282.387 3.644 0 50 CHAA O=C(Nc1cc(F)ccc1F)c1cccc(Cl)c1 4820842 XGWXJIKPBPQQTR-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA COC(=O)c1cc(-c2ccco2)nc2ccc(C)cc12 6279275 VZCBAMRQZBKRPW-UHFFFAOYSA-N 267.284 3.590 0 50 CHAA CC1(C)CC(NC(=O)CCC2CCCCC2)CC(C)(C)N1 12384374 OOVIXRPCOCEOQR-UHFFFAOYSA-N 294.483 3.772 0 50 CHAA c1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1 18106273 CBPCFMMAXNCEHC-UHFFFAOYSA-N 267.357 3.764 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2)c1C 31112866 FJZZWECAEVTBEC-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CN(c1ccc(Br)cn1)C1CCCCC1 38538311 KUXLHBACHKOIHP-UHFFFAOYSA-N 269.186 3.613 0 50 CHAA in-vitro CC[C@H](C)N(C(=O)c1ccc2nccn2c1)C1CCCC1 65508860 NEVQZJPMRVHFOM-ZDUSSCGKSA-N 285.391 3.518 0 50 CHAA Cc1cccc(-c2ccc([C@H]3NCCc4[nH]cnc43)cc2)c1 67818772 ZUSAMLXLDYNPHB-GOSISDBHSA-N 289.382 3.620 0 50 CHAA c1ccc2ncc(Cn3ccnc3-c3ccoc3)cc2c1 71746753 PEEJHLOSDWLENZ-UHFFFAOYSA-N 275.311 3.740 0 50 CHAA O=S(=O)(C1=C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2)c1ccccc1 101037609 GAWUOEBTRWCIMM-RMRHIDDWSA-N 298.407 3.720 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@H]3C=C[C@H](O)[C@@]3(C)CC[C@@H]21 169620390 KAECVEVIXKMEOP-OYSTVDSJSA-N 284.399 3.688 0 50 CHAA CC(C)[C@H]1CN(C(=O)CC2CCC2)c2ccccc2N1 176092706 WFVASRUSUZWNMY-OAHLLOKOSA-N 272.392 3.660 0 50 CHAA OC1CCN(Cc2ccc(C3CCCCC3)s2)CC1 219151866 HLCOKMRIMQUMSU-UHFFFAOYSA-N 279.449 3.753 0 50 CHAA C[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)[C@H]1c1ccccc1 247022003 WHQRAZCVVAKPGF-CKEIUWERSA-N 255.361 3.562 0 50 CHAA ClC1(Cl)[C@H]2C=C[C@@H]3[C@H](C[C@@H]21)C3(Cl)Cl 254828670 SRGRKWCJBJKYCR-VZFHVOOUSA-N 257.975 3.786 0 50 CHAA Cc1ccc2cc(CN[C@@H](C3CC3)C(F)(F)F)ccc2n1 288336953 BBSJBBMMNNRNNA-HNNXBMFYSA-N 294.320 3.974 0 50 CHAA CCCNC(=O)c1cccc(-c2ccc(C(C)=O)s2)c1 426534347 BVIRLLXQSHFGRV-UHFFFAOYSA-N 287.384 3.758 0 50 CHAA C[C@@H](C1CC1)N(C)Cc1ccc2ccc(F)c(F)c2n1 637918991 GCFKFKRLLIOBCP-JTQLQIEISA-N 276.330 3.743 0 50 CHAA Cc1occ(-c2cccc(Br)c2)c1C(=O)O 725245821 IIGJZSOXKFTIEC-UHFFFAOYSA-N 281.105 3.716 0 50 CHAA CC(C)c1ccc(-c2cnc3cn(C)nc3c2)cc1 1875354021 OKXNMKGMCAGVQO-UHFFFAOYSA-N 251.333 3.759 0 50 CHAA C[C@@H]1CCCC[C@]1(C)NC(=O)c1ccc2c(c1O)CCC2 1875357374 DVKLJKFMQXAPTG-XIKOKIGWSA-N 287.403 3.580 0 50 CHAA C[C@@H]1CCN(Cc2cc(C3CC3)nn2C)[C@@H](c2ccco2)C1 1875397152 NSCVGVRUMSYGRT-CXAGYDPISA-N 299.418 3.864 0 50 CHAA Cc1nc(Nc2cccc(-n3cccn3)c2)c(C)s1 2356165927 RBSGKVPYUGXAIT-UHFFFAOYSA-N 270.361 3.689 0 50 CHAA Cc1ccccc1CNC(=O)[C@@H](C)SCc1ccccc1 328928 YEUXWVUJXLGOAG-OAHLLOKOSA-N 299.439 3.933 0 50 CHAA c1ccc2sc(SCc3cn4cccnc4n3)nc2c1 439823 SFRNMLHQAOLMJW-UHFFFAOYSA-N 298.396 3.631 0 50 CHAA O=C1O[C@H](c2ccccc2)C2(CCCC2)C(=O)C12CCCC2 467920 OAPCIDDDYFWMLN-OAHLLOKOSA-N 298.382 3.974 0 50 CHAA Brc1ccc(OCCCCN2CCCC2)cc1 2494251 KLNCBGGXQDSBJF-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA Cc1ccc(NC(=O)c2ccc(O)cc2)c(Cl)c1 20363018 OZCKMUSJRXYFBT-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA CC(=O)c1cccc(NC(=O)OC[C@H]2C[C@H]3C=C[C@H]2C3)c1 100971221 ATBXXGYSMIORHO-AEGPPILISA-N 285.343 3.650 0 50 CHAA Cc1ccc2nc(N(C)Cc3snnc3C)cc(C)c2c1 55153963 ZOIMHSMLAZYAOX-UHFFFAOYSA-N 298.415 3.648 0 50 CHAA Cc1c([C@@H](C)NCc2ccc(F)cc2)cnn1C(C)C 252536337 IEWDEEFLTPHGQJ-GFCCVEGCSA-N 275.371 3.762 0 50 CHAA Cc1ccc(F)c(-c2nccn2CC[C@H]2CCOC2)c1F 77287756 PXBNRBIBYCYZGX-LBPRGKRZSA-N 292.329 3.563 0 50 CHAA O=C(c1ccc(F)c(F)c1)c1ccccc1Br 36941599 GSNIMPNFULRTQO-UHFFFAOYSA-N 297.098 3.958 0 50 CHAA O=C1Cc2ccccc2C(=O)N1c1ccc2ccccc2c1 71772397 MEUFPBGEYOOEMV-UHFFFAOYSA-N 287.318 3.569 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)CCCCc2ccccc2)cn1 223936663 BEEPDFRSGQDQKH-MRXNPFEDSA-N 296.414 3.980 0 50 CHAA Cc1ccc(-c2cc(Cl)ccc2OC(C)C)nn1 97660513 SOAYBDWJOBTRRQ-UHFFFAOYSA-N 262.740 3.893 0 50 CHAA Cc1nc(-c2ccc(F)c(F)c2)c2sccc2n1 1239581041 IOUTZNLAWYBNJV-UHFFFAOYSA-N 262.284 3.945 0 50 CHAA O=C(O)CCCCc1cccc(-c2ccncc2)c1 534650476 AEKDUOWCYRDSFM-UHFFFAOYSA-N 255.317 3.546 0 50 CHAA CCOC(=O)c1cc(-c2cccc(Cl)c2)n2c1CCC2 263617271 MZZDFULAMBAHCG-UHFFFAOYSA-N 289.762 3.931 0 50 CHAA C[C@H](Nc1cc(C(F)(F)F)cc2ncnn12)c1ccoc1 1875360248 CMZIMZMGABSZOK-QMMMGPOBSA-N 296.252 3.514 0 50 CHAA CCOP(=O)(CC(=O)Nc1c(C)cccc1C)OCC 1776003995 IZHRYEFAVKUPOZ-UHFFFAOYSA-N 299.307 3.508 0 50 CHAA CCC(CC)(CN[C@@H](C)c1cc2cnccc2o1)OC 668189082 YUKHKVUDYNODAY-LBPRGKRZSA-N 276.380 3.684 0 50 CHAA Cc1c(C(=O)N[C@H](C)C(C)(C)C)oc2ccccc12 1052294 XCMDQBUNJUFANI-LLVKDONJSA-N 259.349 3.906 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)NCc1ccccc1 395218 XORYHWJMBIITTQ-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)c1nnc2n1CC(C)(C)CC2 1616038567 MATGKUQSSFGJSU-LLVKDONJSA-N 289.354 3.530 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)c2nn(C)cc2Cl)cc1 468134 OQAZIPJMKJOVQC-JTQLQIEISA-N 291.782 3.839 0 50 CHAA CCc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1 5701805 AXBQXNRRBAPHCZ-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA C/C=C(\C)CN1CCC[C@H](Nc2ccc(F)c(F)c2)C1 11839365 RUTJARMMUFWHMM-RRIZPTRRSA-N 280.362 3.807 0 50 CHAA CC1(C)CCN2CCC(C)(C)c3cc(C=O)cc1c32 12647627 FDVCQFAKOKLXGE-UHFFFAOYSA-N 257.377 3.668 0 50 CHAA CC(C)N(Cc1ccccc1)C(=S)Nc1cccnc1 13520077 JUUOJDDXVLKCOR-UHFFFAOYSA-N 285.416 3.689 0 50 CHAA Cc1scc(C(=O)Nc2ccc(Cl)cn2)c1C 13746870 BZOLRUUVTPITAJ-UHFFFAOYSA-N 266.753 3.666 0 50 CHAA C[C@H]1S[C@@H](c2ccccc2)N(CCc2ccccc2)C1=O 2496673 MHTPHNMQFNQPQF-KDOFPFPSSA-N 297.423 3.892 0 50 CHAA Cc1ccc(-c2cnn3c(N4CCCC4)cc(C)nc23)cc1 5323158 YOGCLCKXGWQYQD-UHFFFAOYSA-N 292.386 3.613 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 3814411 CBMYJHIOYJEBSB-KHOSGYARSA-N 292.463 3.751 0 50 CHAA endogenous,in-man C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12 3817763 MQIMZDXIAHJKQP-UHFFFAOYSA-N 271.247 3.688 0 50 CHAA in-man CC1(C)CC[C@@H](N2CCC(Cc3ccc(O)nc3)CC2)C1 1857680312 KIQNUZRYDMVDPZ-MRXNPFEDSA-N 288.435 3.620 0 50 CHAA COc1ccc(COC(=O)Nc2cccc(C(C)=O)c2)cc1 2172804 GWWYWONXKVYPLV-UHFFFAOYSA-N 299.326 3.647 0 50 CHAA CC[C@@H]1CCC[C@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1685677712 KWNDMCNYIGGDBR-SLBVQIDZSA-N 278.440 3.833 0 50 CHAA Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1 3958898 ADDCFQQOXUULHP-UHFFFAOYSA-N 266.344 3.980 0 50 CHAA Oc1ccc(Br)c(CNCc2cccs2)c1 124630262 VMGONKGHKQZPDN-UHFFFAOYSA-N 298.205 3.506 0 50 CHAA c1ccc2c(OCCCCn3ccnc3)cccc2c1 23115424 RZGJMYVUFOAMCK-UHFFFAOYSA-N 266.344 3.896 0 50 CHAA O=c1cc(Sc2ncc3ccccn23)c2ccccc2o1 2325843408 DTZXCKNNLZSITC-UHFFFAOYSA-N 294.335 3.592 0 50 CHAA O=C(c1cccs1)N1CCC[C@@H](c2ccccc2)C1 177797 UYDXHDOMLSUUEF-CQSZACIVSA-N 271.385 3.768 0 50 CHAA c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1 272395 ZCMDXDQUYIWEKB-UHFFFAOYSA-N 280.415 3.806 0 50 CHAA in-vitro COc1cc(C=O)cc(Cl)c1OCc1ccccc1 457764 WEMFQFIVISYIOP-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA O=C(CCC1CCCC1)NCc1ccc(Cl)cc1 476717 OKEZKBYJOJDSOH-UHFFFAOYSA-N 265.784 3.927 0 50 CHAA Cc1ccc(N[C@H]2SC(=O)N(c3ccccc3)C2=O)cc1 1196178 AEOCIORIVULVPD-AWEZNQCLSA-N 298.367 3.633 0 50 CHAA Cc1ccc(OCc2nc3ccccc3nc2C)cc1 1425424 PTWFDLZHFHXSOC-UHFFFAOYSA-N 264.328 3.826 0 50 CHAA Cc1cc(Cl)cc(C)c1OCCCN1CCCC1 2472347 CXBQXKFXEFNMHT-UHFFFAOYSA-N 267.800 3.822 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)CCCC(C)C)cc1 2988636 QAJJRYZHGLMMLP-ZDUSSCGKSA-N 263.381 3.640 0 50 CHAA CCCOc1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 2995094 QAQHKPVXTNJUAL-UHFFFAOYSA-N 297.354 3.930 0 50 CHAA CCO[C@@H](C)c1ccc(-c2cnn(CC)c2C)cc1 2356169938 MXUIDCCNOYRROI-ZDUSSCGKSA-N 258.365 3.976 0 50 CHAA CCCCc1ccc2nc(C)c(CN(C)C)c(O)c2c1 8717209 OIHKUHGWJHOYPT-UHFFFAOYSA-N 272.392 3.653 0 50 CHAA Cc1nc(C(F)(F)F)ccc1C(=O)N(C(C)C)C(C)C 171635420 XKPPRMVPGCZKKM-UHFFFAOYSA-N 288.313 3.668 0 50 CHAA Clc1ccc(SCCCCN2CCOCC2)cc1 22309973 BPXLLEHARUTIFS-UHFFFAOYSA-N 285.840 3.545 0 50 CHAA CC(C)c1noc([C@H]2CCCN2Cc2ccccc2)n1 65286683 IQJGHGIPYCUJRP-CQSZACIVSA-N 271.364 3.530 0 50 CHAA CC(C)c1nc(-c2ccc(=S)[nH]c2)n(-c2ccccn2)n1 65536574 YOYKFMSSODUEFR-UHFFFAOYSA-N 297.387 3.510 0 50 CHAA CN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc(-c3ccccc3)cc12 319877362 PTVQTTPHLNWHSL-MAUKXSAKSA-N 294.354 3.548 0 50 CHAA CC(=O)c1ccccc1OCc1cnc(Cl)s1 167673 CJOFVPPYQGMNCL-UHFFFAOYSA-N 267.737 3.578 0 50 CHAA c1ccc(-c2nc3cncnc3nc2-c2ccccc2)cc1 331600 KEWTUEFFVXGDRQ-UHFFFAOYSA-N 284.322 3.754 0 50 CHAA CC1(C)CN(C(c2ccccc2)c2ccccc2)CC[C@@H]1O 282498471 NDXIULBODGAQJJ-SFHVURJKSA-N 295.426 3.869 0 50 CHAA C[C@@]1(O)CCCN(Cc2cccc(Cl)c2Cl)CC1 215524959 HJQKEVBHLNMLKY-CQSZACIVSA-N 288.218 3.730 0 50 CHAA CCC[C@H]1C=CCN1C(=O)c1ccc(-c2ccccc2)n1C 215085332 JSWGMEGJVCMEBQ-INIZCTEOSA-N 294.398 3.873 0 50 CHAA Cc1nnc(-c2ccccc2NC(=O)[C@@H]2C[C@H]2CC(C)C)o1 459992157 QELBSRDBRACOHW-TZMCWYRMSA-N 299.374 3.666 0 50 CHAA Fc1ccc(-c2nc3c(cnn3Cc3cccs3)[nH]2)cc1 48501586 MKGMPDYIGBGOGL-UHFFFAOYSA-N 298.346 3.675 0 50 CHAA c1ccc(Oc2ccc(-c3nc([C@@H]4CCOC4)no3)o2)cc1 96136051 HEHZIZMSRDCCIX-LLVKDONJSA-N 298.298 3.626 0 50 CHAA Cc1cccnc1N1CCC(c2nccn2C(C)C)CC1 95370372 HDBLPPPHAZQCOE-UHFFFAOYSA-N 284.407 3.551 0 50 CHAA Cc1cc(-c2cccnc2)ccc1OC[C@@H]1C[N@@]1C1CCC1 1875378402 BYDNQUCXNPNCFW-RXVVDRJESA-N 294.398 3.673 0 50 CHAA CCc1cc(CN(C)Cc2cccc(C(F)(F)F)c2)n[nH]1 952986369 LKFSOXYTHOBQJJ-UHFFFAOYSA-N 297.324 3.623 0 50 CHAA CC(C)c1ccccc1-c1nc([C@@]2(C)CCCO2)no1 896175481 MHNOYZUIZFCFAH-MRXNPFEDSA-N 272.348 3.886 0 50 CHAA CCC(C)(C)C(=O)Nc1ccc(SC)cc1OC 192974190 SSGDOTKUXMRJEA-UHFFFAOYSA-N 267.394 3.792 0 50 CHAA CCN(CC)c1nc(-c2cccnc2)nc2ccccc12 439251 TZYUOZOYQMDGFR-UHFFFAOYSA-N 278.359 3.538 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc32)cc1Cl 859417 HDBINIJJZODGNR-UHFFFAOYSA-N 271.747 3.851 0 50 CHAA Cc1cc(OCCN2CCCCC2)ccc1Cl 5028648 OPXHWMXRAHAFDJ-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA CCCc1cc(NC)n2nc(C)c(-c3ccccc3)c2n1 12421744 CBRPEWZDSJRETE-UHFFFAOYSA-N 280.375 3.699 0 50 CHAA Cc1cccnc1NC(=O)C12CC3CC(CC(C3)C1)C2 5008073 NKBASVWWFCWZRV-UHFFFAOYSA-N 270.376 3.545 0 50 CHAA CC1(C)CC[C@H](N2CCC(CCn3cccn3)CC2)C1 1857678788 RLKLFRFEAYWLQU-INIZCTEOSA-N 275.440 3.564 0 50 CHAA CC(C)Cc1ccc(-c2nccn2[C@@H]2CCOC2)cc1 1857701490 LPDBSRNWXCCCSL-MRXNPFEDSA-N 270.376 3.710 0 50 CHAA CCc1cccc(NC(=O)Nc2cncc(Cl)c2)c1 1202874420 QWMLWRSINPFTDS-UHFFFAOYSA-N 275.739 3.941 0 50 CHAA CC(C)(C)c1nnc2n1CC[C@H](c1ccccc1)CC2 2100544595 AHCRWEVZQUXQGV-CQSZACIVSA-N 269.392 3.696 0 50 CHAA O=c1oc2ccccc2c(O)c1Sc1ccccc1 185234 ZTMBRCRTMABELR-UHFFFAOYSA-N 270.309 3.650 0 50 CHAA COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 101638 KHZREMOGHQWRLC-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 313196 VJFRKFYDSQXEDH-UHFFFAOYSA-N 286.331 3.517 0 50 CHAA Cc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2 100653631 SWZNDZTVCBHPRH-QGZVFWFLSA-N 288.354 3.643 0 50 CHAA CCc1noc([C@H](C)N[C@H](C)Cc2ccc(Cl)cc2)n1 20598758 DFIUWZSFFNEWFE-MNOVXSKESA-N 293.798 3.567 0 50 CHAA Cc1cc(NCC(C)C)n2ncc(-c3ccc(F)cc3)c2n1 21799069 BODNQHHAQJVLQA-UHFFFAOYSA-N 298.365 3.912 0 50 CHAA CC(C)Cc1cc(CNC2CCCCCC2)no1 65381213 UONQBLDXGAXCQF-UHFFFAOYSA-N 250.386 3.686 0 50 CHAA C[C@H](CN(C)Cc1sccc1Cl)CN1CCCC1 1506424400 KBMFYPUNLKYCEN-GFCCVEGCSA-N 286.872 3.565 0 50 CHAA CC(C)N1CCC[C@@H](c2n[nH]cc2-c2ccccc2)C1 67725284 DGXSVEFESPKSEU-OAHLLOKOSA-N 269.392 3.665 0 50 CHAA CCN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccccc1F 252570445 WTNUFUJWNBVXKS-JYAVWHMHSA-N 261.340 3.615 0 50 CHAA CCCC(=O)NN1c2ccccc2CCc2ccccc21 285636 QGJDYFNQGFVLJX-UHFFFAOYSA-N 280.371 3.755 0 50 CHAA biogenic CC[C@@H](NC(=O)c1ccc(CC(C)C)cc1)c1nc(C)c[nH]1 217859197 YSLKCYQUDKCKSX-MRXNPFEDSA-N 299.418 3.798 0 50 CHAA CC[C@@H](CCO)c1cccnc1OCc1ccccc1 1534067611 QKILWQKYYMJQBW-HNNXBMFYSA-N 271.360 3.537 0 50 CHAA C[C@H]1CCCN(CCNc2cccc3ccccc23)C1 71771281 QMQSUAWODIMSAN-HNNXBMFYSA-N 268.404 3.984 0 50 CHAA Cc1nc(NC(=O)c2ccc3ccn(C)c3c2)sc1C 49546269 XROATWZBDNMHAO-UHFFFAOYSA-N 285.372 3.504 0 50 CHAA Cc1occc1C(=O)N1CCCC[C@@H]1CCc1ccccn1 220435210 KKPPDWFKGGPXAH-MRXNPFEDSA-N 298.386 3.611 0 50 CHAA CN(C)C(=O)Cc1ccc(/C=C/C2CCCCC2)cc1 96138041 ZLJIJEFKYDOZRW-CMDGGOBGSA-N 271.404 3.911 0 50 CHAA Cc1nc(C2(NC[C@H](C)Cc3ccccc3)CCCC2)no1 182060255 LGFRITQXSUWXSH-CQSZACIVSA-N 299.418 3.616 0 50 CHAA CC(C)[C@@H](NC(=O)C1CC1)c1nc2ccccc2n1C(C)C 252483766 FHZNGJNAGNPFAC-MRXNPFEDSA-N 299.418 3.841 0 50 CHAA Cc1cc(C)c(C(=O)NCC[C@H]2CCO[C@@H](C)C2)c(C)c1 273542956 LOXTWNBATVQXCY-HOTGVXAUSA-N 289.419 3.547 0 50 CHAA CC[C@@H]1CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(C)cc1C 170616767 PZTJABGYETUPEC-ZMSDIMECSA-N 288.435 3.799 0 50 CHAA Oc1ccc(OC(F)(F)F)cc1-c1ccc2nc[nH]c2c1 1244459325 MQQDCHRDFRDOGT-UHFFFAOYSA-N 294.232 3.834 0 50 CHAA CC[C@H](NC(=O)c1ccc(C)cc1)c1ccccc1 370699 JJNFTHVYLXRUHX-INIZCTEOSA-N 253.345 3.876 0 50 CHAA COc1cccc(NC(=O)CSc2ccc(C)cc2)c1 379517 YROOYBFLSHLWBQ-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA O=C(CSCc1ccccc1)Nc1cccc(F)c1 459913 KLVSYNKBKVOBEV-UHFFFAOYSA-N 275.348 3.698 0 50 CHAA Cc1ccccc1[C@@](O)(c1ccccc1)C(C)(C)N(C)C 96027442 VXUNRZVIYQMYOU-IBGZPJMESA-N 283.415 3.571 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)Cc1ccccc1 16580212 AYMKMKKZPHMRMP-UHFFFAOYSA-N 265.356 3.517 0 50 CHAA COCOc1ccc(C(=O)c2cccc(Cl)c2)cc1 19087674 WVZZHKAJJKAHHV-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA CCCCC[Sn](=O)CCCCC 169808457 RPITYOFBUIYBJD-UHFFFAOYSA-N 276.996 3.789 0 50 CHAA O=C(c1ccccc1)c1ccc(OC(=O)c2ccco2)cc1 1464811 CWTUHHDJXXLWOV-UHFFFAOYSA-N 292.290 3.730 0 50 CHAA O=C(/C=C/c1ccccc1)N1CC[C@H](c2ccccc2)C1 217183 FKRPYXCRUAIJQQ-DXRVJIQQSA-N 277.367 3.716 0 50 CHAA Clc1cccc(Br)c1[C@H]1CCCN1 218400659 PVKRFGHDWFZAIP-SECBINFHSA-N 260.562 3.527 0 50 CHAA C[C@H](CCc1ccco1)Nc1nccc(C(F)(F)F)n1 70275858 ZZVYYHNJKCQUFV-SECBINFHSA-N 285.269 3.522 0 50 CHAA CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1 53426 QIXKYXXWDJREDM-AWEZNQCLSA-N 286.371 3.830 0 50 CHAA Cc1sc(-c2cc(N)ccn2)nc1-c1ccc(F)cc1 2325874954 BZIPIPAYMKQFIU-UHFFFAOYSA-N 285.347 3.902 0 50 CHAA Cc1cccc(C)c1NC(=O)COc1ccc(Cl)cc1 42699 QGQRSMFSYXIFNT-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CC(C)c1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 98614 VZPNWTYPCGBUCL-VIFPVBQESA-N 286.404 3.587 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(OC)cc1 101628 KJEGCHZMKIJDGA-UHFFFAOYSA-N 255.317 3.510 0 50 CHAA biogenic COc1ccccc1C(=O)Oc1ccc(Cl)cc1C 122481 GTNRHAHBIGEAER-UHFFFAOYSA-N 276.719 3.876 0 50 CHAA Cc1ccc([C@@H](NC(=O)C(F)(F)F)c2ccccc2)cc1 438730 YLMZEYPJWWCXHV-AWEZNQCLSA-N 293.288 3.763 0 50 CHAA C[C@@H](Oc1ccccc1Cl)C(=O)NC1CCCCC1 6730367 OESQMCDQDOCQRJ-LLVKDONJSA-N 281.783 3.556 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@H](C)c1cccnc1 65428284 RSGQWUAJUMKKQW-JWAFFJSPSA-N 256.349 3.771 0 50 CHAA OCC[C@@H]1CCCCN1CCCc1ccccc1Cl 20909423 WUFVVBDJZVHKLF-HNNXBMFYSA-N 281.827 3.510 0 50 CHAA Cc1ccc2[nH]cc(-c3cccc(N4CCNCC4)c3)c2c1 67964919 RIMSRHZZWBHPLZ-UHFFFAOYSA-N 291.398 3.553 0 50 CHAA Fc1ccccc1-c1noc2c1CN(CC1CCC1)CC2 67855511 JXZNGGCRLOBLEB-UHFFFAOYSA-N 286.350 3.639 0 50 CHAA O=Cc1c(SCc2ccccc2)nc2sccn12 2508414 QXLSEUVUODMJTO-UHFFFAOYSA-N 274.370 3.501 0 50 CHAA C[C@@H](CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1 4054632 GLOVRAPRUKWBAB-LBPRGKRZSA-N 293.769 3.867 0 50 CHAA CCn1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21 4817102 LSZIRBAWCJUNIP-UHFFFAOYSA-N 283.327 3.830 0 50 CHAA Cc1sc2nc(C)n3c(-c4ccco4)nnc3c2c1C 66091658 GWJDZRROVPIMGO-UHFFFAOYSA-N 284.344 3.524 0 50 CHAA O=C(O)c1c(Cl)cc(C(F)(F)F)cc1Cl 32628325 YCKXVVIPFMCOPF-UHFFFAOYSA-N 259.010 3.710 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccc2occc2c1 263524414 SOZUGJGOAJTHAP-BPUTZDHNSA-N 299.370 3.651 0 50 CHAA Cc1c(-n2cccc2C=O)cccc1C(F)(F)F 602993670 WDKVOVTTYAVJQU-UHFFFAOYSA-N 253.223 3.617 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@H]2C[C@@H]2C2CC2)o1 299746878 BNERKZPRJDEXLZ-RNJOBUHISA-N 276.380 3.502 0 50 CHAA CC(=O)c1cc(OC(F)F)cc(Cl)c1Cl 263623361 GUFNGJQNOYWTTP-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA Cc1ncc(CN(C)Cc2cc3ccccc3s2)[nH]1 584904101 OWDLJXNKEUQWGM-UHFFFAOYSA-N 271.389 3.565 0 50 CHAA O=C(O)c1cc(F)cc(-c2ccc(C(=O)O)c(Cl)c2)c1 65353989 ZFXHNLDPBUCFRO-UHFFFAOYSA-N 294.665 3.543 0 50 CHAA in-vitro Cc1ccc(C(=O)N(C)Cc2cc(Cl)ccn2)c(C)c1 1875296686 IYTGPBDWKFRFIB-UHFFFAOYSA-N 288.778 3.624 0 50 CHAA Cc1nn(C(C)(C)C)cc1[C@@H](C)Nc1ccnc(C2CC2)n1 274332824 WVNSOMUIWFXNPK-LLVKDONJSA-N 299.422 3.787 0 50 CHAA CC[C@H](CC(F)(F)F)NC(=O)Cc1cccc(Cl)c1 170595313 OJHOBMNJTMSZNP-LLVKDONJSA-N 293.716 3.730 0 50 CHAA Cc1nc2c(C(=O)N[C@@H]3CCCc4occc43)cccc2o1 280641627 ZMLZPELDGJEKTD-CYBMUJFWSA-N 296.326 3.537 0 50 CHAA C[C@@H]1C[C@@H]1c1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1 575029487 HWRQSSYGIRYCPT-KGYLQXTDSA-N 284.359 3.886 0 50 CHAA Cc1ccc(C(=O)C[C@H](C(=O)O)c2ccc(C)cc2)cc1 390418 JBSWKVOSLWWAIQ-INIZCTEOSA-N 282.339 3.745 0 50 CHAA CCN(CC)CCCCCCOc1ccc(OC)cc1 3106142 UXZWMCMPDVBHDC-UHFFFAOYSA-N 279.424 3.976 0 50 CHAA COc1ccccc1NC(=O)Nc1cc(F)ccc1C 5049812 UVYBTKUOBRDHAA-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA CC[C@H](C(=O)Nc1ccccc1OC)c1ccccc1 4113309 YHWPXOPBOXXUOV-AWEZNQCLSA-N 269.344 3.828 0 50 CHAA Cc1ccc(N2CCOC2=O)c(-c2ccc(O)cc2C)c1 1772704272 HHCAIEHTUIQTDE-UHFFFAOYSA-N 283.327 3.633 0 50 CHAA Cc1ccc(NC(=O)NCc2ccccc2F)c(C)c1 6730781 LKBGOYAXGASXID-UHFFFAOYSA-N 272.323 3.764 0 50 CHAA O=C(CCC(=O)c1cccs1)c1cccs1 3127015 QJGKCQWQNOPAMG-UHFFFAOYSA-N 250.344 3.655 0 50 CHAA in-vitro O=C(O)Cc1cccc(-c2cccc3ccncc23)c1 313555438 BFWCDVLAKPOTGQ-UHFFFAOYSA-N 263.296 3.529 0 50 CHAA C(=C/c1cnccn1)\c1ccc(-n2cnc3ccccc32)cc1 2325855731 MRYBNNLFWVCJQW-VMPITWQZSA-N 298.349 3.986 0 50 CHAA CC1(C)CCc2ccccc2[C@H](NC[C@H]2[C@H]3COCC[C@@H]32)C1 2325875521 UZRXHISSSFHPHB-AKHDSKFASA-N 299.458 3.962 0 50 CHAA CCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 262234 DRSCWSKFWPKNNR-UHFFFAOYSA-N 281.315 3.628 0 50 CHAA CCCC(=O)NC(=S)Nc1cccc(Cl)c1Cl 455639 XCIFEOPBAVFEQK-UHFFFAOYSA-N 291.203 3.607 0 50 CHAA Cc1cccc(OCc2nc(-c3ccccc3)no2)c1 459440 WNYMBWBZTZONFD-UHFFFAOYSA-N 266.300 3.624 0 50 CHAA COc1cccc(OC)c1Oc1ccc(C(F)(F)F)cn1 471404 LADOCCQNSYUOLF-UHFFFAOYSA-N 299.248 3.910 0 50 CHAA O=C(O)c1cccc(COc2ccc(Cl)cc2)c1 548897 OQKCKBQDCXPSQE-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA Cc1nc2ccc(NC(=O)NC3CCCCC3)cc2nc1C 780574 NOQLKGUVSGPJAB-UHFFFAOYSA-N 298.390 3.701 0 50 CHAA C[C@H](CC(=O)Nc1ccc(F)cc1)c1ccccc1 860267 XIVWSKHDSZZPLG-GFCCVEGCSA-N 257.308 3.958 0 50 CHAA O=C(c1cc2c(s1)CCCC2)N1CCc2ccccc21 1056676 SEFLUXKKMLGBHY-UHFFFAOYSA-N 283.396 3.830 0 50 CHAA CCc1nc(NC[C@H]2CCCO2)c2oc3ccccc3c2n1 2554468 AMPDMRCJIODYTI-LLVKDONJSA-N 297.358 3.529 0 50 CHAA CCCC[C@H](CC)CNC(=O)Cc1ccccc1OC 2743609 ADAQDZVVPMJPBE-AWEZNQCLSA-N 277.408 3.570 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 3861661 QGXBDMJGAMFCBF-LUJOEAJASA-N 290.447 3.959 0 50 CHAA endogenous,in-man COc1ccc(NC(=O)CCc2ccc(C)cc2)cc1 4842850 RXCHVVHYGFDYKX-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA COc1ccc(CC[C@@H](C)NCc2cccc(F)c2)cc1 4986984 QDHNOLCPGQGJBR-CQSZACIVSA-N 287.378 3.945 0 50 CHAA O=c1c2ccccc2[nH]c(=S)n1CC1CCCCC1 6494044 HRAILZZHHQBJAB-UHFFFAOYSA-N 274.389 3.639 0 50 CHAA C[C@H](Oc1ccc(F)cc1)C(=O)N1CCCc2ccccc21 12380387 HSLNJQZXLWAVGI-ZDUSSCGKSA-N 299.345 3.572 0 50 CHAA Cc1ccccc1C(=O)Nc1c(C)ccc2nsnc12 16362598 QTYNUDMSYKULOR-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA CC(C)Oc1ccc(CNC(=O)Nc2ccccc2)cc1 36559421 ZZTIAZXMQXCHPZ-UHFFFAOYSA-N 284.359 3.796 0 50 CHAA OCc1csc(-c2ccccc2-c2ccccc2)n1 67725453 UJKJRWWKTFGGBP-UHFFFAOYSA-N 267.353 3.969 0 50 CHAA O=C(c1cncc(-c2ccccc2)c1)N1CCCC2(CC2)C1 185411572 NFCKIBJWSWGRSG-UHFFFAOYSA-N 292.382 3.765 0 50 CHAA C[C@H]1CCCN([C@H](C)c2nnc(-c3cccs3)o2)C1 225256577 XXQWTMSXVMQLIY-WDEREUQCSA-N 277.393 3.591 0 50 CHAA CCOc1ccc(Br)c(Br)c1F 261494339 VGFZZAFVGBYXPQ-UHFFFAOYSA-N 297.949 3.749 0 50 CHAA Cc1ccc(C[C@H](C)N(C)Cc2ccc(C(=O)O)cc2)cc1 263575468 PBIDKJMCEYTWNZ-HNNXBMFYSA-N 297.398 3.756 0 50 CHAA O=C(O)C[C@@H]1CCCN(Cc2c(F)cccc2Cl)CC1 299742068 GRRAMGGOALSUEM-LLVKDONJSA-N 299.773 3.556 0 50 CHAA COCCC1(c2nc(-c3occc3C(C)C)no2)CC1 426190498 GAGWGGDAIHZGTD-UHFFFAOYSA-N 276.336 3.521 0 50 CHAA CC(C)n1ccnc1CNc1ccc2nscc2c1 1615613895 BDQVGXFAKMNSSV-UHFFFAOYSA-N 272.377 3.686 0 50 CHAA O=C(NCCCCc1ccccc1)[C@H]1CC[C@@H]2CCC[C@@H]21 1857696263 UEYFBKMUEDFDPN-BZSNNMDCSA-N 285.431 3.952 0 50 CHAA c1cc(CNCCCC2CCC2)cc(-c2cncnc2)c1 2325849722 YRWQDZBEMOSUFS-UHFFFAOYSA-N 281.403 3.814 0 50 CHAA COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 126787 YPCASVCAZYPZOI-UHFFFAOYSA-N 286.114 3.743 0 50 CHAA in-vitro Oc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1 250266 OITLEIUIKHANSW-UHFFFAOYSA-N 283.356 3.629 0 50 CHAA CC[C@H](C(=O)Nc1ccccc1NC(C)=O)c1ccccc1 312157 GXLIDVWJNKZMSG-HNNXBMFYSA-N 296.370 3.777 0 50 CHAA CC[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1OC 372620 ASRUPMZXUYWITP-GFCCVEGCSA-N 281.783 3.753 0 50 CHAA c1cnc2ccc(-c3ocnc3CC3CC3)cc2c1 2356139109 AIKPWLUKOKZWIN-UHFFFAOYSA-N 250.301 3.842 0 50 CHAA COc1ccc(N[C@@H](C(=O)O)c2ccc(Cl)cc2)cc1 4244723 SIQJQJYHHWUSBK-CQSZACIVSA-N 291.734 3.586 0 50 CHAA CC(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 4542517 YJSINRLZEAJBFC-UHFFFAOYSA-N 283.327 3.761 0 50 CHAA CC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)c(F)c1 1392776 NINVBXFSKFFZCK-GFCCVEGCSA-N 258.292 3.849 0 50 CHAA C[C@H](NC(=O)/C=C/c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 105882897 XBXVJWLMSVDMJL-BYOJYURUSA-N 269.388 3.641 0 50 CHAA CC(C)Cn1ncnc1CN[C@@H](C)c1ccc(C2CC2)cc1 419342108 PALLNCQKRHWTDX-AWEZNQCLSA-N 298.434 3.662 0 50 CHAA COc1ncccc1-c1ccc(-c2ncc(C)cn2)cc1 67842503 CRCBZATWZWAREW-UHFFFAOYSA-N 277.327 3.523 0 50 CHAA CCS[C@@H]1CCCCN(C(=O)N[C@H]2CC[C@H](C)CC2)C1 252516960 YKXCLUMMLJQHLU-RBSFLKMASA-N 298.496 3.882 0 50 CHAA CCc1noc(C)c1CNc1ccc(-n2cccn2)cc1C 252507635 WQFXMQYCQZGLKI-UHFFFAOYSA-N 296.374 3.652 0 50 CHAA O=C(NCCc1ccccc1)c1scc2c1CCCC2 32781 INQMBHVBEKHRRC-UHFFFAOYSA-N 285.412 3.599 0 50 CHAA Oc1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1 37403 CKHPZINYHPOQNG-UHFFFAOYSA-N 296.754 3.994 0 50 CHAA CN[P@@](=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl 2040871 BOFHKBLZOYVHSI-GOSISDBHSA-N 291.715 3.990 0 50 CHAA biogenic,in-man C[C@H](CCc1ccccc1)NCc1cnc(Cl)s1 5721008 OIWOVKUIMUZSTC-LLVKDONJSA-N 280.824 3.907 0 50 CHAA COc1cccc(CN2CC=C(c3ccccc3F)CC2)n1 127829689 LLXFEVPGUSIESU-UHFFFAOYSA-N 298.361 3.519 0 50 CHAA Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1Cl 71772466 WRZHNTKVHYRWHJ-ZDUSSCGKSA-N 268.143 3.657 0 50 CHAA CC(=O)c1cc(C(=O)N[C@H](C)C2=CCCCC2)cs1 97785058 ACTWSOBWGPXWER-SNVBAGLBSA-N 277.389 3.569 0 50 CHAA CC(C)(C)c1n[nH]c(-c2ccccc2OC(F)(F)F)n1 426491546 PHQWBOSDRCXGDA-UHFFFAOYSA-N 285.269 3.668 0 50 CHAA O=C(C[C@@H]1CCc2ccccc21)NCc1ccccc1F 91829222 HMHCLFQEWXRCSC-AWEZNQCLSA-N 283.346 3.562 0 50 CHAA COCCC[C@@H]1CCCN(Cc2c(F)cccc2F)C1 97514381 OQJGDMNSZQTMKV-ZDUSSCGKSA-N 283.362 3.603 0 50 CHAA CCN(CC)Cc1c(Cl)cccc1Br 261493653 GPMGAVGABHMJET-UHFFFAOYSA-N 276.605 3.944 0 50 CHAA CSCc1ccc(C(=O)N[C@H](C)Cc2ccccc2)o1 669368753 HULBOTZMVNBPPC-GFCCVEGCSA-N 289.400 3.504 0 50 CHAA COC(=O)C[C@@H](C)SCc1cnc(-c2ccccc2)o1 864096834 JPYYIMHNLYZVPT-LLVKDONJSA-N 291.372 3.526 0 50 CHAA Cc1nc(CNCC2=CC[C@H]3C[C@@H]2C3(C)C)cs1 952870351 XIWUZFMSBASSOU-JSGCOSHPSA-N 262.422 3.534 0 50 CHAA Cc1ccc([C@@H](O)c2cccc(Br)c2)cc1 37465035 XZFDYPBRCKHIJS-CQSZACIVSA-N 277.161 3.839 0 50 CHAA in-vitro C=CC(=O)Nc1ncc([C@H]2CCC[C@H](C)C2)s1 1775997707 QARIDEJJYWUVQH-UWVGGRQHSA-N 250.367 3.561 0 50 CHAA FC(F)(F)[C@H]1CCC[C@@H](c2nnc(-c3ccccn3)o2)C1 1322283273 KMEUJNJHDXBXHE-ZJUUUORDSA-N 297.280 3.968 0 50 CHAA COc1nc2ccccc2cc1-c1ncccc1Cl 1875243573 NGWJWFHSOORKML-UHFFFAOYSA-N 270.719 3.959 0 50 CHAA Cc1ccc(F)c(C(=O)OCc2cnccc2Cl)c1 241171112 KEHYNZHUBABJCU-UHFFFAOYSA-N 279.698 3.540 0 50 CHAA Cc1ccc2c(C)c(C(=O)NC3CCC3)oc2c1C 15064794 LDNQLZBNWSKTPG-UHFFFAOYSA-N 257.333 3.640 0 50 CHAA CCCCOc1ccc(/C=C/C(=O)NC2CCCC2)cc1 1779894 VEQCOAXDRYGUAD-JLHYYAGUSA-N 287.403 3.938 0 50 CHAA CC(C)(C)N1CCC(Nc2nc3cc(F)ccc3o2)CC1 114447965 CYDZONNZIHSTEP-UHFFFAOYSA-N 291.370 3.642 0 50 CHAA CC(C)[C@H](Cc1ccccc1)c1nc(-c2ncccn2)no1 265757656 GTXOOMWKFHETEI-AWEZNQCLSA-N 294.358 3.509 0 50 CHAA O=C(C[C@@H]1CCCc2ccccc21)NCc1cccc(F)c1 594447792 VUQMHLRONKFNMC-INIZCTEOSA-N 297.373 3.952 0 50 CHAA Cc1cncc(NCc2sccc2Br)c1 231323162 KSSJNVRJABCVKT-UHFFFAOYSA-N 283.194 3.826 0 50 CHAA Cc1cc(C)c(CNC(=O)c2ccccc2)c(C)c1 6521544 HEPUZONIZFENSO-UHFFFAOYSA-N 253.345 3.542 0 50 CHAA C[C@H](Oc1ccccc1Cl)C(=O)N1CCCCCC1 12380383 DNGLQOYGRNLACI-LBPRGKRZSA-N 281.783 3.510 0 50 CHAA COc1ccc(-c2nncc(C)c2C)c2ccc(C)nc12 2100547338 GMGJDGZBLKTBFW-UHFFFAOYSA-N 279.343 3.626 0 50 CHAA O=C(Nc1cccnc1)c1ccc(Cl)cc1Cl 92107 RQQYPUUCNNBJEH-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA in-vitro COc1ccc(CNCc2cc(C)c(OC)cc2C)cc1 172194 QRDAZGAASWROBE-UHFFFAOYSA-N 285.387 3.610 0 50 CHAA biogenic O=C(Nc1ccc2nc(S)sc2c1)c1ccccc1 273534 SHXZWSLYYMNABN-UHFFFAOYSA-N 286.381 3.837 0 50 CHAA CC[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 443952 YAVYSEFYLXUBLR-KRWDZBQOSA-N 283.371 3.505 0 50 CHAA biogenic Cc1c(C(=O)NCc2cccs2)oc2ccccc12 1056034 XTTSAJQJIJWWBC-UHFFFAOYSA-N 271.341 3.733 0 50 CHAA Cc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1 2668941 DTBKMWVLOSLSNO-UHFFFAOYSA-N 297.354 3.680 0 50 CHAA CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1 2863628 HAKPWUVWCJBIOT-UHFFFAOYSA-N 292.338 3.614 0 50 CHAA CC(=O)N(Cc1ccco1)C[C@@H]1[C@@H](C)C=C(C)C[C@@H]1C 4028888 UYZWGOWZOGYDPO-GRDNDAEWSA-N 275.392 3.867 0 50 CHAA biogenic Nc1nc(-c2cc(C(F)(F)F)ccc2F)cs1 4245287 FPIUGVQEXYOXEA-UHFFFAOYSA-N 262.231 3.550 0 50 CHAA CCCOc1ccccc1NC(=O)Cc1cccs1 4841119 MAQHHLOFQQBBOA-UHFFFAOYSA-N 275.373 3.718 0 50 CHAA CCNC(=O)c1cc(Cl)ccc1OCc1ccccc1 6698009 DVANERWIYNGHDR-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA O=C(Nc1ccc(Cl)c(F)c1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101698775 BLVRXTQZLSIEME-GYBADROVSA-N 279.742 3.710 0 50 CHAA CCc1c(-c2ccccc2)ncn1CCCn1ccc(C)n1 65407110 ZWMNPAFKNZTLIF-UHFFFAOYSA-N 294.402 3.708 0 50 CHAA COc1cccc(Cl)c1-c1ccc2cc[nH]c(=O)c2c1 67935251 OJCKNUJIDJOGEC-UHFFFAOYSA-N 285.730 3.857 0 50 CHAA Oc1nc(-c2cccnc2)sc1-c1ccccc1 12808 NUIQGOIIFWLRQL-UHFFFAOYSA-N 254.314 3.578 0 50 CHAA C[C@@H]1C[C@@H](C(=O)N2CC(CC(F)F)C2)CC(C)(C)C1 335499335 FUIFGWDEPVCPKP-ZYHUDNBSSA-N 273.367 3.562 0 50 CHAA CCC[C@H]1CCCN1Cc1cc(=O)c2cc(C)ccc2[nH]1 91587057 TZPDLIDTNFZGRM-HNNXBMFYSA-N 284.403 3.601 0 50 CHAA Cc1nc(-c2cccc(CCC(C)(C)O)c2)n(C(C)C)n1 96154000 VSFMMKHCLVZABV-UHFFFAOYSA-N 287.407 3.538 0 50 CHAA CN[C@H](C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1 261361092 HWRBGLOICMEQJI-KRWDZBQOSA-N 282.387 3.709 0 50 CHAA COCC1(CNCc2ccc(-c3cccnc3)cc2)CCC1 638694474 GENDMCRQBXKCKN-UHFFFAOYSA-N 296.414 3.655 0 50 CHAA CC[C@@H](NC(=O)N1CCCC1)c1ccc(C)c(C)c1 584898797 LTYBFPYGQAKAIG-OAHLLOKOSA-N 260.381 3.560 0 50 CHAA COc1ccc(F)cc1-c1ccc(Cn2ccnc2)cc1 1239721245 LFWCLYXBTYUTJD-UHFFFAOYSA-N 282.318 3.746 0 50 CHAA CC[C@H](OC1CCCCC1)c1nc(C2CCOCC2)no1 585083963 AZSPUCAKCGANKN-AWEZNQCLSA-N 294.395 3.764 0 50 CHAA CCCCNc1nc(C)nc2c1oc1ccccc12 5196529 AKNULDQOXJLQLI-UHFFFAOYSA-N 255.321 3.896 0 50 CHAA CCCC[Sn](F)(F)CCCC 169809770 UTLYKVGGKZYRRQ-UHFFFAOYSA-L 270.939 3.968 0 50 CHAA C(=Cc1ccccc1)COc1cccc(-c2nnco2)c1 1857532169 WHWWQEFRECYNNI-UHFFFAOYSA-N 278.311 3.829 0 50 CHAA CCC[C@H]1C[C@@H]1NC(=O)c1oc2ccccc2c1C 225431457 WOZNEIYPNKWGEO-AAEUAGOBSA-N 257.333 3.660 0 50 CHAA CCc1cccc(NC(=O)c2scc3c2CCCC3)n1 1875244318 QSQFHMSCYCSNPS-UHFFFAOYSA-N 286.400 3.837 0 50 CHAA Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1 31565 GQSWRZXYRMATDC-UHFFFAOYSA-N 292.791 3.722 0 50 CHAA CC1(C)CC(=O)C[C@](c2ccccc2)(C(F)(F)F)O1 183031 ADUYBQMUWKTOQB-ZDUSSCGKSA-N 272.266 3.602 0 50 CHAA Cc1ccc(Cc2cnc(CN3CCCCC3)c(O)c2)cc1 321197 NVHMLKDFDKFDBY-UHFFFAOYSA-N 296.414 3.672 0 50 CHAA biogenic Cc1cccnc1NC(=O)Nc1cccc(Cl)c1 363749 LVJSOWNPJNNUDT-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Nc1cc(Cl)ccc1Cl)Oc1cccnc1 395363 NMLCGIMNGWRECL-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1 522504 LDZFYUYLCDXWRK-UHFFFAOYSA-N 293.370 3.841 0 50 CHAA O=C(NCCC1=CCCCC1)c1nc2ccccc2s1 612743 XNZKGTKNYOOQOK-UHFFFAOYSA-N 286.400 3.917 0 50 CHAA Cc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1 1227299 XAZPHVWPNBGRDI-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA CN(C)C(C)(C)/C=C/C(O)(c1ccccc1)c1ccccc1 1901897 HBWSJIDIFKREEZ-FOCLMDBBSA-N 295.426 3.819 0 50 CHAA COc1ccc(/C=C/C(=O)O)cc1COc1ccc(C)cc1 2578410 SUMBAEQLKIWNPR-UXBLZVDNSA-N 298.338 3.680 0 50 CHAA COc1ccccc1OCCCOc1ccccc1F 5008630 DAXSJICRGMXPHU-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA CCCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F 5308234 ADYUICOKNOJPEJ-UHFFFAOYSA-N 267.197 3.511 0 50 CHAA Cc1ccc2nc(SCC(=O)c3cccs3)[nH]c2c1 5687259 SNOACWUEVNMIOK-UHFFFAOYSA-N 288.397 3.908 0 50 CHAA Cc1ccsc1-c1n[nH]c(=S)n1CC(C)C 6557106 IMWGXVPWTZIDRL-UHFFFAOYSA-N 253.396 3.634 0 50 CHAA Cc1ccc(N2CCCCC2)cc1Br 36156123 NYLCUCRPNIVCSQ-UHFFFAOYSA-N 254.171 3.748 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2c(O)cccc2F)CC1 40450096 CMSDEXYWZHZUFX-UHFFFAOYSA-N 295.354 3.646 0 50 CHAA COc1cccc([C@@H]2Nc3ccccc3C(=O)N2C(C)C)c1 54683456 ODQNUMQYSPBICX-QGZVFWFLSA-N 296.370 3.670 0 50 CHAA Fc1ccc(Br)c(C(F)(F)F)c1F 67794487 DKRBFARXIWUPMN-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro CCc1nc(C)sc1CNc1nccc(C(C)C)n1 95390134 OEGPNGYNWDALST-UHFFFAOYSA-N 276.409 3.539 0 50 CHAA NC(=O)Nc1cccc(Oc2ccc(Cl)cc2)c1 147319334 NJMSRPQLZWDARE-UHFFFAOYSA-N 262.696 3.623 0 50 CHAA CN(Cc1ccc(Cl)c(Cl)c1)C1CCOCC1 214966006 IGXBWCZGSXUSCA-UHFFFAOYSA-N 274.191 3.604 0 50 CHAA CC(C)CO[C@@H]1C[C@@H](OC(=O)[C@@H]2CC=CCC2)C1(C)C 229817033 NUZJKHWOGZJRMY-RBSFLKMASA-N 280.408 3.726 0 50 CHAA CCO[C@@H]1C[C@H](NC(=O)C[C@@H]2CCC[C@@H](C)C2)C12CCC2 230217914 KRJKOXVRSSOURJ-LVQVYYBASA-N 293.451 3.667 0 50 CHAA COc1ccc(Br)c(F)c1OCC(C)C 261494523 ZSPMDOUZOQWCIL-UHFFFAOYSA-N 277.133 3.632 0 50 CHAA CC(=O)c1c(Cl)cc(Cl)cc1OC(F)F 263623240 FWHODGGCRODMQA-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CCCC[C@H](NC(=O)c1cc(C)n(C)c1C)c1cccnc1 299772478 ZBKBKWNDGHHBSM-KRWDZBQOSA-N 299.418 3.698 0 50 CHAA Cc1cc(NC(=O)[C@@H]2C[C@@H]2Cc2ccccc2)nn1C(C)C 817510445 KNDLAFWKNMRZGH-JKSUJKDBSA-N 297.402 3.590 0 50 CHAA CN1Cc2cc(-c3ccc4occc4c3)ccc2C1=O 1240426293 VDADFKPRWRZYDV-UHFFFAOYSA-N 263.296 3.685 0 50 CHAA O=C(O)Cc1cccc(-c2ccc(OC(F)F)cc2)c1 1242262485 MHWWYJSITIGZRK-UHFFFAOYSA-N 278.254 3.582 0 50 CHAA CCO[C@H](C)c1ccc(-c2ncnc(CC)c2F)cc1 1506407999 LVUWROJHAATQKI-LLVKDONJSA-N 274.339 3.943 0 50 CHAA Fc1cccc2cc(-c3cncc4[nH]ccc34)cnc12 2325855456 BGXVCGGPDXWTOC-UHFFFAOYSA-N 263.275 3.917 0 50 CHAA CCOC(=O)C1=C(Nc2ccc(C)cc2)CCCC1 106687 IOXSBEMQDJJFLB-UHFFFAOYSA-N 259.349 3.798 0 50 CHAA COc1ccccc1NC(=O)c1ccc(Cl)cc1 146660 UIZFQFAZVNUDFJ-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)N1CCc2ccccc2C1 227337 YUFAIZYZYYQMKL-HNNXBMFYSA-N 281.399 3.772 0 50 CHAA Cc1ccc(Cl)cc1NS(=O)(=O)Cc1ccccc1 288033 UCOCXEZMVKOXJS-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA CCc1ccc(OCC(=O)N(CC)c2ccccc2)cc1 358966 OBXNZVNEYNTEFX-UHFFFAOYSA-N 283.371 3.681 0 50 CHAA CCOc1ccc(NC(=O)COc2cc(C)ccc2C)cc1 363419 WIMDYAHWONMLMK-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA O=C(OCc1ccc(Cl)c(Cl)c1)c1ccco1 466931 ZZWYFEWBQOAVOX-UHFFFAOYSA-N 271.099 3.943 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)o1 476435 NSNASDKECFKIHQ-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA O=C1N(c2ccccc2)N[C@@H](c2ccco2)C12CCCCC2 529640 OIMBWBDZKQPEFI-INIZCTEOSA-N 296.370 3.823 0 50 CHAA COc1ccc(CCC(=O)N2c3ccccc3C[C@@H]2C)cc1 1056617 LZBRNWFWTJDQAW-AWEZNQCLSA-N 295.382 3.606 0 50 CHAA CC(C)c1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1 2548539 SUWQRAVLPFQGNZ-UHFFFAOYSA-N 294.807 3.839 0 50 CHAA C[C@@H]1S[C@H](c2ccc(OCc3ccccc3)cc2)NC1=O 3098216 RBSJVEAHHJUHJQ-YVEFUNNKSA-N 299.395 3.516 0 50 CHAA O=C1CCCCCc2ccc(cc2)CCCCC[C@@H]1O 4530409 KLRMLSYMPUPJLZ-KRWDZBQOSA-N 274.404 3.836 0 50 CHAA Cc1cc(C(C)(C)C)ccc1OCCCn1ccnc1 4540807 OZBLJTAQPUECEW-UHFFFAOYSA-N 272.392 3.958 0 50 CHAA CCOc1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 4851448 IPRPFWFRGRVAKJ-UHFFFAOYSA-N 283.327 3.540 0 50 CHAA COc1cc(OC)c2nc(-c3c(C)noc3C)cc(C)c2c1 20821055 PUALBXVLSUOKTN-UHFFFAOYSA-N 298.342 3.832 0 50 CHAA CCCC(=O)Nc1cccc(OCCOc2ccccc2)c1 9826573 GFDPELPQCKLCNE-UHFFFAOYSA-N 299.370 3.883 0 50 CHAA C[C@H]1C[C@@H](Nc2cccc(C[S@](C)=O)c2)CC[C@H]1C 134832860 QPMCOMMUNDISSV-IECZYAKXSA-N 279.449 3.802 0 50 CHAA CC(C)(C)OC(=O)NCc1cccc(-c2ccco2)c1 115039395 GNTKEEZUTBEJTP-UHFFFAOYSA-N 273.332 3.971 0 50 CHAA CC[C@H](C)NC(=O)c1ccc(OCc2ccccc2)cc1 10120519 IIDSSJMXIPAGQK-AWEZNQCLSA-N 283.371 3.794 0 50 CHAA O=C(c1ccc(-n2ccc(-c3cccnc3)n2)cc1)C1CC1 65535014 RKSXXDBIKIFDLP-UHFFFAOYSA-N 289.338 3.527 0 50 CHAA CCc1noc([C@H](CC)n2c(CC)nc3ccccc32)n1 20775285 RUMNWLMPBJXTQY-LBPRGKRZSA-N 284.363 3.544 0 50 CHAA O=C(c1cscn1)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 253397048 HEOXCQOEFPKPCT-HUUCEWRRSA-N 296.395 3.604 0 50 CHAA Cc1nc([C@H]2CCCN2C(=O)[C@H]2CC23CCCC3)cs1 335848601 VALKQIIZFAPFNO-TZMCWYRMSA-N 290.432 3.695 0 50 CHAA C[C@H](O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 226273061 HVBHQYOJGBEMQN-JTQLQIEISA-N 275.735 3.646 0 50 CHAA CC(C)n1cncc1CN(C)Cc1ccnc2ccccc12 97773189 SEPMEWVKYZJSME-UHFFFAOYSA-N 294.402 3.644 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@H]2CCC[C@H]21 1875296894 UCEGWKMXMYPCFE-BXKDBHETSA-N 297.761 3.671 0 50 CHAA Cc1ccc(N2CCC(N(C)Cc3ccoc3)CC2)cc1 1506405195 YCSQCQUYXUDAKU-UHFFFAOYSA-N 284.403 3.689 0 50 CHAA CC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1 2383634 MTEXCGYPBCMAQA-ZHACJKMWSA-N 271.404 3.911 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccco1)N2 168498861 ZAYPLRCYKMEKKL-XFBWCDHKSA-N 271.316 3.533 0 50 CHAA biogenic Cc1nc(-c2nccn2[C@H](C)C2=CCCCC2)cn1C 1857728324 WXZMAEUCBOKBLC-GFCCVEGCSA-N 270.380 3.653 0 50 CHAA Cc1occc1-c1nnc(SC[C@@H]2CC23CC3)o1 2325764964 FJBJXFDLBJCDBG-VIFPVBQESA-N 262.334 3.530 0 50 CHAA C[C@@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 1857795352 VMYTXBKVYDESSJ-JLZSVDHQSA-N 288.431 3.879 0 50 CHAA CCCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1 341953 VPUIBOAUWFDGGY-UHFFFAOYSA-N 291.203 3.607 0 50 CHAA CCCCOC[C@H](O)Cn1c2ccccc2c2ccccc21 2462469 ZJTRSTNIIHRGTJ-OAHLLOKOSA-N 297.398 3.972 0 50 CHAA Cc1cc2c(NCc3ccccc3)ncnc2s1 2874791 UMWDYBZXNCMBRO-UHFFFAOYSA-N 255.346 3.612 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2 6236287 ZSLGUWCMUCJUDC-CYBMUJFWSA-N 281.355 3.581 0 50 CHAA Cc1ccc(NC(=O)Nc2ncccc2C)cc1C 6714393 AJCJNOGTKJDPBM-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA CC(C)(CO)[C@H](NCc1cccs1)c1ccccc1 225636645 QPAFHUKNSBRVDX-OAHLLOKOSA-N 275.417 3.598 0 50 CHAA C[C@@H](NC(=O)C1(C)CCCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 101512807 ZEDXCBOWIYGFBY-QPSCCSFWSA-N 263.425 3.898 0 50 CHAA Cc1ccc(C(C)C)cc1OCCN1C[C@@H](C)O[C@H](C)C1 20167004 CLJAWXKAMZIUMV-HZPDHXFCSA-N 291.435 3.606 0 50 CHAA Cc1cc(C(F)(F)F)n2nc(-c3ccccc3)cc2n1 96442 MSZMOELUYHCFJA-UHFFFAOYSA-N 277.249 3.724 0 50 CHAA biogenic CO[C@@H](C)C(=O)N(C1CCCC1)[C@H](C)c1ccccc1 328595374 SOVVWABKADNPLR-KGLIPLIRSA-N 275.392 3.554 0 50 CHAA Cc1nc(-c2ccccc2)sc1CSc1cnn[nH]1 156011942 FAZLJZXLKOGAGW-UHFFFAOYSA-N 288.401 3.529 0 50 CHAA COc1cccc([C@@H]2CCCCN2C(=O)c2ccco2)c1 220442071 YTKBOKNYTZZLDV-HNNXBMFYSA-N 285.343 3.656 0 50 CHAA CCOC(=O)Cc1c(Cl)ccc(Cl)c1OC(F)F 263624511 RFENNERNAILPTK-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Cc1ccncc1-c1ccc(OC[C@H]2C[N@]2CC2CC2)cc1 1875384904 JUZKUXSYHXMJQA-UTKZUKDTSA-N 294.398 3.530 0 50 CHAA O=C1CCCN1c1ccc([C@]23CCCC[C@H]2C3)cc1 1875304550 NKQFQBRKNRWZFZ-WMLDXEAASA-N 255.361 3.645 0 50 CHAA O=C1OC(C2CCCCC2)=N/C1=C\c1ccccc1 430529 PFPHQXAQHMRLMF-KAMYIIQDSA-N 255.317 3.563 0 50 CHAA COc1ccc(Cl)cc1NC(=O)N1CCCCCC1 2858416 GYNSQNPCUIXKKO-UHFFFAOYSA-N 282.771 3.757 0 50 CHAA CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 12622916 OSADAWOWYCSGTF-UHFFFAOYSA-N 282.368 3.846 0 50 CHAA CCC/C(=C\c1cccc(Br)c1)C(=O)O 4528878 VTLBEMVXZUNGFN-JXMROGBWSA-N 269.138 3.717 0 50 CHAA CCC[C@]1(c2cccc(OC)c2)CCN(CC2CC2)C1 44124848 PIYFGKXCUDCMSV-SFHVURJKSA-N 273.420 3.849 0 50 CHAA Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21 119416 SXPSZIHEWFTLEQ-UHFFFAOYSA-N 250.345 3.601 0 50 CHAA COc1ccc(Oc2ccccc2CCC(=O)O)cc1 170441 AXWBEDNZYYTKTB-UHFFFAOYSA-N 272.300 3.505 0 50 CHAA Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1 236321 ZKRJPAJJWLVWOM-UHFFFAOYSA-N 282.387 3.971 0 50 CHAA in-vitro CC(=O)c1ccc(Cc2ccc(C(C)=O)cc2)cc1 241157 UTELZOWACOGDKG-UHFFFAOYSA-N 252.313 3.683 0 50 CHAA O=C(O)c1ccccc1COc1ccc(Cl)cc1 332399 HAHXHVBOEOOXNS-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA Cc1c(Br)cccc1NC(=O)c1ccco1 395990 YSPLRJJNHXZPEO-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA CCC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1 452581 NFNOPZRPSYTEFH-UHFFFAOYSA-N 266.772 3.679 0 50 CHAA COC(=O)c1ccc(COc2cc(C)c(Cl)c(C)c2)o1 2506003 LWRGYOFYRSGRHE-UHFFFAOYSA-N 294.734 3.915 0 50 CHAA COc1ccc(C[C@@H](C)NC2CCCCCC2)cc1 4989372 JKGBOWFDMJUQFV-CQSZACIVSA-N 261.409 3.939 0 50 CHAA CCOc1cc(CNC2CC2)ccc1OCc1ccccc1 6662799 SCFUZZIGERORGG-UHFFFAOYSA-N 297.398 3.916 0 50 CHAA CCNCc1cccc(OC)c1OCc1ccccc1F 6697175 LBHBIAJHLSGEQI-UHFFFAOYSA-N 289.350 3.523 0 50 CHAA Cc1ccc(C)c(NC(=O)NCCc2ccccc2)c1 6698576 VNSHZUDBKBEPSY-UHFFFAOYSA-N 268.360 3.668 0 50 CHAA CCCCc1ccc(NC(=O)NCc2ccco2)cc1 6741127 SXSARDPNNWSJAX-UHFFFAOYSA-N 272.348 3.944 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1F 6742077 YRCQOIDATACFMX-ZYHUDNBSSA-N 250.317 3.526 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(Cl)c2)s1 7652695 JILDHXRJMZGOED-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA CCOC(=O)c1c(-c2ccc(Cl)cc2)c[nH]c1C 11920005 WJWXCBYJZNQSNG-UHFFFAOYSA-N 263.724 3.820 0 50 CHAA CSC[C@@H](C)NCc1ccc2[nH]c(C)c(C)c2c1 12074453 UDCRNHAELDETHY-SNVBAGLBSA-N 262.422 3.626 0 50 CHAA Cc1cc(NC(=O)c2cccc(Cl)c2Cl)no1 13326742 YNXKXTGPDPCBNW-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H](C)O1 13468370 FAIAGMVQEOPUTH-AOOOYVTPSA-N 274.191 3.603 0 50 CHAA Cc1ccccc1CN1CCN(C2CCCCCC2)CC1 19789199 GQGZDAIJASMBNA-UHFFFAOYSA-N 286.463 3.835 0 50 CHAA CC(=O)Nc1cccc(-c2cccc(-c3nnc(C)o3)c2)c1 32561898 BLCSLYQZQUYFJC-UHFFFAOYSA-N 293.326 3.670 0 50 CHAA Cc1ccn(-c2cc(Cl)ccc2Br)n1 59098785 QYIGOGBGVKONDY-UHFFFAOYSA-N 271.545 3.597 0 50 CHAA in-vitro O=C1C[C@H](CCc2ccccc2)c2c(n[nH]c2C2CCC2)N1 65435289 DHFCUCNVTKEFQA-AWEZNQCLSA-N 295.386 3.736 0 50 CHAA OC1[C@H]2C=C[C@H]1[C@H]1C3c4ccccc4C(c4ccccc43)[C@H]21 101036738 MAPFTTZRFDJOEU-MTDYCHKHSA-N 286.374 3.687 0 50 CHAA COCCC1(CNc2nc3cc(F)ccc3o2)CCCC1 151814245 XZCQORPWTVLZLQ-UHFFFAOYSA-N 292.354 3.976 0 50 CHAA CCCn1c(C)nnc1CSc1cc(C)ccc1C 162347773 SPSVDISOQTYOSF-UHFFFAOYSA-N 275.421 3.906 0 50 CHAA CC(=O)c1cc(Cl)cc(C)c1OCCOCC(F)F 253419457 NFUDLICZQVMLIH-UHFFFAOYSA-N 292.709 3.512 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1CC(=O)C2 253615087 WDSIJVKJXHSMCM-XGURWNGZSA-N 290.447 3.959 0 50 CHAA Cc1nnc(CN(CC(C)C)[C@@H](C)c2ccccc2C)o1 284372398 FBYVOVLHQQPURF-AWEZNQCLSA-N 287.407 3.906 0 50 CHAA Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1 88152 GIGNWEDIMLUWCT-UHFFFAOYSA-N 269.329 3.654 0 50 CHAA in-vitro COc1ccc(CC(=O)Nc2cccc(Cl)c2C)cc1 237574 JROLYZCLIHJMHD-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA O=C(CCSc1ccc(Cl)cc1)NCc1ccco1 331331 WYJUMADUJFZYPW-UHFFFAOYSA-N 295.791 3.732 0 50 CHAA O=C(Cc1cccs1)Nc1ccccc1Br 363073 GHNNLFWOPNLVFP-UHFFFAOYSA-N 296.189 3.692 0 50 CHAA C[C@@H]1CCCCN1c1ncnc2c1oc1ccccc12 383006 HCSJONRSIJXDFD-LLVKDONJSA-N 267.332 3.755 0 50 CHAA Cc1ccc(OCc2nc(-c3ccccc3)no2)c(C)c1 444999 BGFFFENMWCWZKE-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1 458216 SYGQTAJFDDBHFJ-UHFFFAOYSA-N 289.718 3.629 0 50 CHAA Cc1ccc(C(=O)CCC(=O)Nc2ccccc2)cc1 563617 NZJIAIJHNZJNAO-UHFFFAOYSA-N 267.328 3.597 0 50 CHAA O=C(c1cc2c(s1)CCCC2)N1CCc2ccccc2C1 1055630 XBRFEKNFCCLOQG-UHFFFAOYSA-N 297.423 3.825 0 50 CHAA Cc1ccc(OCCCCCN2CCCC2)c(C)c1 2494249 CDDCMAVTFMUAOY-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA Brc1ccccc1OCCCN1CCCCC1 2497158 WDXXHZCEGZJNTB-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA COc1cccc([C@@H](C)NC(=O)Nc2ccccc2C)c1 6699805 BNOSGTPPGAUMQW-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA Cc1cc(NC(=O)c2ccccc2SC(C)C)no1 12865259 KVXLQSZQQOSJKD-UHFFFAOYSA-N 276.361 3.736 0 50 CHAA O=C1C[C@@H](c2cccc(F)c2)c2cnn(C3CCCC3)c2N1 72115735 PUHRPGGEBYITHW-AWEZNQCLSA-N 299.349 3.611 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1ccc(OC(F)F)cc1C 97744880 FJVCBUAOTIEWES-NSHDSACASA-N 296.317 3.779 0 50 CHAA Cc1nc(CN[C@H](c2ccc(Cl)cc2)C2CCC2)no1 182573893 SSZQGVGOFLRURH-HNNXBMFYSA-N 291.782 3.662 0 50 CHAA Cc1nnc([C@H](C)N[C@H](C)C23CC4CC(CC(C4)C2)C3)o1 183641832 HCULHIJYTYTXLU-UQBAYUNRSA-N 289.423 3.634 0 50 CHAA COc1cc(CNc2ccc3scnc3c2)ccc1O 195003712 XHFKCYVYMBUWJA-UHFFFAOYSA-N 286.356 3.623 0 50 CHAA FC(F)(F)c1cnn(-c2ccc(Br)cc2)c1 219246992 LMYGKPMFLNCNGL-UHFFFAOYSA-N 291.070 3.654 0 50 CHAA Cn1c(SCCCC(C)(C)C)nnc1C(F)F 225437038 MKBTYRYSVXREPJ-UHFFFAOYSA-N 263.357 3.671 0 50 CHAA c1ccc([C@@H]2OCC[C@@H]2Nc2ncnc3ccsc23)cc1 225442171 LQUCTSYWKDDHMN-JSGCOSHPSA-N 297.383 3.633 0 50 CHAA Cc1cc([C@H]2CCCCN2CCCc2cccnc2)no1 243956766 CDPQHBAYBNQDPO-QGZVFWFLSA-N 285.391 3.538 0 50 CHAA CC(C)C[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)no1 252485378 GSTWGJJPKCPLJT-AWEZNQCLSA-N 290.407 3.983 0 50 CHAA C[C@@]12CCC[C@@H]1[C@H]1C[C@@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 254814391 CJPFOFKWQJELAW-JDGMNOCOSA-N 292.463 3.751 0 50 CHAA CCc1ccc2nccc(N3CC[C@@H](C(F)F)C3)c2c1 649355439 RNOQWFLSOAHFEK-GFCCVEGCSA-N 276.330 3.889 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)/C=C/c1ccccc1)C2 1704298069 DBEUIJNADXZMEP-LTFCCEMQSA-N 299.414 3.508 0 50 CHAA CC(C)Cc1ccc(-c2nc3ccncc3[nH]2)cc1 1875328955 UWPNTXNRTSNXQW-UHFFFAOYSA-N 251.333 3.823 0 50 CHAA C[C@@H]1CCCC[C@@]1(C)NC(=O)c1ccc2c(c1O)CCC2 1875357372 DVKLJKFMQXAPTG-KZULUSFZSA-N 287.403 3.580 0 50 CHAA Fc1cncc(-c2cc(OC3CCCCC3)ccn2)c1 2325855370 VBBGANAGYOAQJR-UHFFFAOYSA-N 272.323 3.994 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccccc1CC 44003 AJGZXWAJYAXQDC-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA CCN(C(=O)c1cccc(C)c1)c1ccccc1C 69842 HZXZKPQOKBFZCV-UHFFFAOYSA-N 253.345 3.970 0 50 CHAA CCc1cccc(C)c1NC(=O)c1ccc(OC)cc1 101591 WWAWASLYXVILAN-UHFFFAOYSA-N 269.344 3.818 0 50 CHAA biogenic Clc1ccc(CN2CCC(N3CCCCC3)CC2)cc1 182740 NYMIRQOSMIXFHE-UHFFFAOYSA-N 292.854 3.790 0 50 CHAA CCn1c([C@H](C)NC(=O)c2ccccc2)nc2ccccc21 200745 HALAVSXUIXQHSL-ZDUSSCGKSA-N 293.370 3.547 0 50 CHAA COc1cc(CNc2ccccc2SC)ccc1O 280240 MVAFKNJHVWDJGK-UHFFFAOYSA-N 275.373 3.735 0 50 CHAA Cc1ccc(SC(=O)COc2ccc(F)cc2)cc1 307194 WETITXMEYMRACD-UHFFFAOYSA-N 276.332 3.832 0 50 CHAA Cc1cc(C)n(-c2cc(C)c(C)cc2Br)n1 619257 WRKBRXXNKGQSEQ-UHFFFAOYSA-N 279.181 3.868 0 50 CHAA Cc1ccccc1COC(=O)c1ccc(-n2cccn2)cc1 1431926 UFWDIKURUGOCIP-UHFFFAOYSA-N 292.338 3.538 0 50 CHAA O=C(CCSc1ccccc1)NC1CCCCC1 3350185 ICAAHWXPQRIMCQ-UHFFFAOYSA-N 263.406 3.618 0 50 CHAA CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 4122440 OGMIACRZUZFHFJ-UHFFFAOYSA-N 295.342 3.937 0 50 CHAA CCc1cccc(C)c1NC(=O)Nc1ccc(C(=O)O)cc1 4776691 JRQQBIQONSGGGA-UHFFFAOYSA-N 298.342 3.900 0 50 CHAA CCCC[C@H](CC)C(=O)Nc1ccc2c(c1)OCCO2 4902013 IIAGIGHRMXXKRS-LBPRGKRZSA-N 277.364 3.613 0 50 CHAA CCCCc1ccc(NC(=O)Cc2cc(C)no2)cc1 5591167 UOVMZPIRXYEOEQ-UHFFFAOYSA-N 272.348 3.507 0 50 CHAA Clc1cccc(-c2ccc(CNC[C@H]3CCCO3)o2)c1 6697425 HJTPZEDYTAWLQR-CQSZACIVSA-N 291.778 3.869 0 50 CHAA COc1ccc(NC(=O)NC2CCCCCC2)cc1OC 6726383 FPSJDGIPWQAMJL-UHFFFAOYSA-N 292.379 3.548 0 50 CHAA O=C(Nc1cccc(OCc2ccccc2)c1)C1CC1 12137967 AXUQAFNGVDBVRI-UHFFFAOYSA-N 267.328 3.614 0 50 CHAA CC[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@H]1O 13468200 OKNRTYWYWMOJGO-FCGDIQPGSA-N 281.399 3.849 0 50 CHAA COc1ccc(NC(=O)c2cccc(C)c2)c2cccnc12 15840587 XDUOFJPQQCJYQA-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA CC(=O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1C 22607346 XFWXREOODHJQJU-UHFFFAOYSA-N 285.734 3.561 0 50 CHAA NCc1ccccc1-c1ccc(OC(F)(F)F)cc1 38072433 GQWVPUHZBFEBTL-UHFFFAOYSA-N 267.250 3.711 0 50 CHAA C[C@H]1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1 60846200 NZJNKKLYCAFBMJ-JTQLQIEISA-N 295.308 3.885 0 50 CHAA Cc1ccc(-c2cccc(-n3cnnc3)c2)c2cccnc12 65530965 HWQGYKKDZWODNQ-UHFFFAOYSA-N 286.338 3.791 0 50 CHAA CC[C@H](c1ccccc1)c1nn2c(C(C)C)nnc2s1 71760126 YOJBHKGPSFJFIZ-GFCCVEGCSA-N 286.404 3.851 0 50 CHAA CCCC[C@@H](C(=O)OCC)[C@@H](CCCC)C(=O)OCC 113359595 RPFNAJGCHRWCRI-ZIAGYGMSSA-N 286.412 3.725 0 50 CHAA CO[C@@H](C)[C@H](C)NCc1ccc(-c2cccc(F)c2C)o1 170087977 DLYLPOIEHIYJGC-STQMWFEESA-N 291.366 3.907 0 50 CHAA CC[C@H](C)c1ccc([C@@H](CC)NC(=O)[C@H]2CCCO2)cc1 239121171 JLUUSXYQFJQHRS-IAOVAPTHSA-N 289.419 3.946 0 50 CHAA CCn1cncc1CN1C[C@@H](c2ccccc2)C(C)(C)C1 417790052 HGXDNGCZSCSFCC-KRWDZBQOSA-N 283.419 3.529 0 50 CHAA O=C(c1cc2sccc2[nH]1)N1CC[C@H](C2CCCC2)C1 421957444 ZHNQFEWZEBGYCC-LBPRGKRZSA-N 288.416 3.882 0 50 CHAA Cn1cc(-c2ccc(-c3ccc4c(n3)NCCC4)cc2)cn1 426397626 SRXBVLBTDYNNRA-UHFFFAOYSA-N 290.370 3.507 0 50 CHAA Cc1n[nH]cc1CN[C@@H](c1ccc(F)c(Cl)c1)C1CC1 449453832 XNERKVVXOQOPRZ-OAHLLOKOSA-N 293.773 3.752 0 50 CHAA CN(Cc1cnc2ccccc2n1)[C@H]1CCC(C)(C)C1 660452881 JNKSFBNKOTWVLH-AWEZNQCLSA-N 269.392 3.640 0 50 CHAA Cc1cc(OCCCOc2ccc(Cl)cc2)nnc1C 730440637 RJAKXYPZBSQDHB-UHFFFAOYSA-N 292.766 3.595 0 50 CHAA CCc1oc2c(NC(=O)COC)cc(Cl)cc2c1C 824313296 GUKKHPZMLBHJKL-UHFFFAOYSA-N 281.739 3.542 0 50 CHAA CON(Cc1ccccc1)Cc1cc(O)ccc1Cl 1459806881 LWYQVUKDYPDWKI-UHFFFAOYSA-N 277.751 3.609 0 50 CHAA C=Cc1cccc(CN2CCN(C(C)C)[C@@H](CC)C2)c1 1506404522 DYTPLPJWTOSETI-SFHVURJKSA-N 272.436 3.634 0 50 CHAA C[C@H](CN[C@H](C)c1nc(Cl)ccc1F)c1nccs1 1614691980 PYJMJWKDWBZLPF-RKDXNWHRSA-N 299.802 3.785 0 50 CHAA Cc1cc(-c2cccnc2)ccc1OC[C@H]1C[N@]1C1CCC1 1875378403 BYDNQUCXNPNCFW-WIYYLYMNSA-N 294.398 3.673 0 50 CHAA c1cc(-c2ccc3nncn3c2)cc(-c2nccs2)c1 2325824543 GBKZGZMNSLLDAE-UHFFFAOYSA-N 278.340 3.520 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 48343 CDKSNULVQSWZFE-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl 57298 HUWXDEQWWKGHRV-UHFFFAOYSA-N 253.132 3.825 0 50 CHAA biogenic,in-vitro CCN(CC)c1ccc(C(=O)Nc2ccccc2F)cc1 60741 XOKNNLDQOWVYOJ-UHFFFAOYSA-N 286.350 3.924 0 50 CHAA O=C(Cc1ccccc1)c1ccc(Br)cc1 85619 MOSIKPSTRPODHQ-UHFFFAOYSA-N 275.145 3.875 0 50 CHAA in-vitro COc1cc(C=O)ccc1OCc1ccc(Cl)cc1 117573 PNIMHQCVOZNYCG-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA CC(C)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 200498 WASRRXYMRFYFOG-CABCVRRESA-N 289.375 3.640 0 50 CHAA Fc1ccccc1NC1CCN(CCc2ccccc2)CC1 221453 WUNLGTOLOUTCPE-UHFFFAOYSA-N 298.405 3.945 0 50 CHAA in-vitro CCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1 301723 QMUGFKZMCIKQSF-JLHYYAGUSA-N 273.376 3.547 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C)c(C)c1 315503 SHBYKMCHCNTZFP-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C)c2)c1 348194 JKLPZLLXGLBNPH-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA O=c1oc(-c2ccc(F)cc2)nc2sc3c(c12)CCC3 349871 BAWKOFLWHIEYNR-UHFFFAOYSA-N 287.315 3.544 0 50 CHAA O=C(Nc1ccc(Br)cc1)C1CCCC1 362315 XPDHLCLPWLLADG-UHFFFAOYSA-N 268.154 3.578 0 50 CHAA Cc1c(-c2ccccc2)[nH]c(-c2c[nH]c3ccccc23)[n+]1[O-] 389960 BZALVLFUMUBEFI-UHFFFAOYSA-N 289.338 3.772 0 50 CHAA CCn1cnc2cc(NCc3cccs3)ccc21 423367 XPMFXDUQDTUZEU-UHFFFAOYSA-N 257.362 3.730 0 50 CHAA C[C@H](CCc1ccc(O)cc1)Nc1ccc2[nH]ncc2c1 431802 DLPIJXYHYLZKPZ-GFCCVEGCSA-N 281.359 3.702 0 50 CHAA COc1ccccc1OCc1nc(-c2cccc(C)c2)no1 469776 ZSICIGWNGVKCHH-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA Cc1cccnc1Nc1nc(-c2cccnc2)cs1 613425 OPHSVDBEADSZFU-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1F 1053414 JRLHHSQLUXGXNW-UHFFFAOYSA-N 269.319 3.727 0 50 CHAA CCCCNC(=O)COc1ccc(-c2ccc(C)cc2)cc1 1779404 CRAUMBDXBCYYGC-UHFFFAOYSA-N 297.398 3.957 0 50 CHAA CCCCNC(=O)Nc1cc(Cl)cc(Cl)c1 2143132 DTZHYEXMVTWWLQ-UHFFFAOYSA-N 261.152 3.915 0 50 CHAA O=C(Cc1ccc(Cl)cc1)NCCCc1ccccc1 2748434 ANVZWNSPZLTANT-UHFFFAOYSA-N 287.790 3.632 0 50 CHAA Cc1cccc(-c2nnc(S)n2Cc2ccccc2)c1 2856278 IZMAPVDOLCBTKI-UHFFFAOYSA-N 281.384 3.591 0 50 CHAA Cc1c(NC(=O)Nc2ccccc2)sc(=S)n1C 4093739 KWVXKAAQSDDDDA-UHFFFAOYSA-N 279.390 3.769 0 50 CHAA CC(C)(C)NC(=O)[C@H](Nc1ccccc1)c1ccccc1 5284045 ALUQCQYATHIIEI-MRXNPFEDSA-N 282.387 3.755 0 50 CHAA COc1ccc(CNC(=O)Nc2cc(C)ccc2C)cc1 13522953 FKYKNKJUEOCOQU-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA c1cnc(Oc2cccc(CNC3CCCCC3)c2)nc1 13731518 UNQFMQXJLYGCMG-UHFFFAOYSA-N 283.375 3.691 0 50 CHAA FC(F)Oc1cc(Br)ccc1Cl 15444652 NGPWNGKVKQXTBJ-UHFFFAOYSA-N 257.461 3.704 0 50 CHAA c1ccc(CC[C@@H]2CN(Cc3cccs3)CCO2)cc1 20233798 VWAIWZGTVNWQCY-MRXNPFEDSA-N 287.428 3.582 0 50 CHAA O=C(/C=C\c1ccccc1)NC/C=C/c1ccccc1 33858591 MCQDJXMRZFVXCG-QSYVVUFSSA-N 263.340 3.529 0 50 CHAA CSc1ccccc1-c1ccc(C(=O)O)cc1F 65350816 UXVKDWAWWSHTRY-UHFFFAOYSA-N 262.305 3.913 0 50 CHAA in-vitro C[C@@H](O)c1ccc(-n2ccnc2-c2ccccc2)cc1 65371922 PEYPWHDYFPSITE-CYBMUJFWSA-N 264.328 3.593 0 50 CHAA CCSC[C@@H](C)NC1CCN(c2cccc(C)c2)CC1 67790734 OBGGIZBBQZWYFX-OAHLLOKOSA-N 292.492 3.695 0 50 CHAA CN(C)[C@@H](Cn1ccnc1C1CC1)c1ccccc1Cl 72426921 DEKDWHWAJOTBPG-HNNXBMFYSA-N 289.810 3.717 0 50 CHAA CSCCCNC(=O)Nc1cccc2cc(C)oc12 95513015 UTGAARIIFDZUDC-UHFFFAOYSA-N 278.377 3.616 0 50 CHAA CCOc1ccc(N(CC)C(=O)Nc2ccncc2)cc1 225837428 ITRLDKFTWNVXEK-UHFFFAOYSA-N 285.347 3.539 0 50 CHAA c1cn(CC[C@@H]2CCCOC2)c(-c2ccc3[nH]ccc3c2)n1 1857694965 NEWAZTMIIKHASE-AWEZNQCLSA-N 295.386 3.848 0 50 CHAA Clc1cc2nccnc2cc1-c1ccc2n[nH]cc2c1 1875360045 XKCYJQSDZZXWPG-UHFFFAOYSA-N 280.718 3.827 0 50 CHAA Cc1ccc2oc(CNc3nccc4ncncc34)cc2c1 2325876272 OYHBUJJWDNTHIT-UHFFFAOYSA-N 290.326 3.692 0 50 CHAA COc1ccc(Cl)cc1C(=O)NC1CCCCCC1 450199 AZKZTLXFZIYBAV-UHFFFAOYSA-N 281.783 3.801 0 50 CHAA O=C(O)CCc1c(-c2ccccc2)cc2ccccn12 617243 DBKYPINCUSWWAT-UHFFFAOYSA-N 265.312 3.624 0 50 CHAA COc1ccc(CN(C)C(=O)c2ccc(Cl)cc2)cc1 6697886 HYFKIJXSHXTWHW-UHFFFAOYSA-N 289.762 3.621 0 50 CHAA COc1ccccc1CC(=O)Nc1ccccc1SC 6700175 DTEIIVCBJDUCSA-UHFFFAOYSA-N 287.384 3.598 0 50 CHAA CC(C)Oc1ccccc1C(=O)Nc1ccccc1F 8723003 FNELHMOCADMEAJ-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA O=C(Nc1ccccc1F)C1(c2ccccc2)CCOCC1 32645796 SSLONNBUNWGBCT-UHFFFAOYSA-N 299.345 3.513 0 50 CHAA CN(Cc1ccon1)C(=O)c1ccccc1-c1ccccc1 215975525 UKGXHGJWIPXGNA-UHFFFAOYSA-N 292.338 3.614 0 50 CHAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2C)on1 47321650 CUIWKUFBMBMPFN-AWEZNQCLSA-N 285.347 3.660 0 50 CHAA COC(=O)c1cc(F)cc(-c2ccc(C)c(F)c2)c1 97757062 KWTDSIBCIOUYDG-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA C[C@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C1 239306242 GPNLJAZAPSEYDT-BCDXTJNWSA-N 267.372 3.603 0 50 CHAA Cc1cc(Oc2ccc(NC(=O)c3ccoc3C)cc2)n[nH]1 162519412 YAPXXYNVETVHJM-UHFFFAOYSA-N 297.314 3.664 0 50 CHAA Cc1ccc(CN(C)CCC[C@H]2CCCO2)c2cccnc12 97574929 QWGLLUPNNDEAQL-KRWDZBQOSA-N 298.430 3.934 0 50 CHAA CCN1CCCC[C@H]1CNc1ccc2cccc(OC)c2n1 823113240 WYUWTBZMXKZTBZ-HNNXBMFYSA-N 299.418 3.530 0 50 CHAA Fc1cccc(-c2n[nH]cc2CN2CCCCCCC2)c1 826621365 QPKFCSSHTOBAMG-UHFFFAOYSA-N 287.382 3.982 0 50 CHAA CCc1noc([C@@H]2C[C@H]2c2ccccc2Br)n1 1875298799 NUDDHHMQWZPKOI-VHSXEESVSA-N 293.164 3.666 0 50 CHAA Cc1cnc(N[C@@H](c2cccc(F)c2)c2ccccn2)nc1 301850375 ABNPKEJKYTUVBO-INIZCTEOSA-N 294.333 3.521 0 50 CHAA CCCCCC[C@H]1CCC[C@H]1NCc1ccno1 170595407 PRXZIFJVJZTLHL-DZGCQCFKSA-N 250.386 3.903 0 50 CHAA CCOP(=O)(OCC)Oc1cc(-c2ccccc2)on1 5859732 VLBRWDJSOHOVGF-UHFFFAOYSA-N 297.247 3.902 0 50 CHAA CC(=O)Nc1ccc(-c2cn(Cc3ccccc3)cn2)cc1 5378522 PBMYLURUFFZNMT-UHFFFAOYSA-N 291.354 3.557 0 50 CHAA C[C@H]1CN(Cc2cc(F)ccc2F)Cc2ccccc2O1 12040397 LGYQJHRTEAXZQZ-LBPRGKRZSA-N 289.325 3.748 0 50 CHAA O=C(Cc1ccc(Cl)cc1Cl)Nc1nccs1 13329719 MZXPTZWPTSDMEU-UHFFFAOYSA-N 287.171 3.631 0 50 CHAA CC[C@H]1CCc2sc(C(=O)Nc3ccncc3)cc2C1 16603242 FWAANMYVOIGNMI-NSHDSACASA-N 286.400 3.910 0 50 CHAA O[C@@H](c1ccccc1)c1ccc([C@H](O)c2ccccc2)cc1 18036321 LTOKTCJUEYLBCU-BGYRXZFFSA-N 290.362 3.850 0 50 CHAA CCCCC[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 239338635 KWAQTWWTBCDMPK-WOYTXXSLSA-N 266.425 3.793 0 50 CHAA CC(C)C(=O)Nc1ccc(NCc2cccs2)cc1 498808 GXVDZJCQTLHGCU-UHFFFAOYSA-N 274.389 3.955 0 50 CHAA CCc1ccc([C@@H](C)OC(=O)c2ccccc2C(=O)O)cc1 5045463 PLYOFYDFIQEUKM-GFCCVEGCSA-N 298.338 3.865 0 50 CHAA Clc1ccc(OCCN2CCc3ccccc3C2)cc1 22385621 HPJRHECWVIOENY-UHFFFAOYSA-N 287.790 3.777 0 50 CHAA CCn1nc(C2CC2)cc1CNc1cccc2ncccc12 2325792275 RWXSVJDHDRXLKO-UHFFFAOYSA-N 292.386 3.941 0 50 CHAA OC[C@@]1(NCc2ccc3c(c2)CCCC3)CC2CCC1CC2 2325841150 GCJZZVUQHUFSGQ-OAAAQFAESA-N 299.458 3.596 0 50 CHAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N1CCCCC1 41079 ZJWDOFFPWVGJRL-MWLCHTKSSA-N 276.207 3.590 0 50 CHAA O=C(O)c1cccc(CSc2cccs2)c1 124714 WSMPZJFCOIZVQR-UHFFFAOYSA-N 250.344 3.739 0 50 CHAA CC(=O)c1sc2nc(-c3cccs3)ccc2c1N 267273 MMKINTDODOUCGX-UHFFFAOYSA-N 274.370 3.810 0 50 CHAA C[C@@H](OC(=O)c1ccccc1Cl)C(=O)c1ccccc1 313454 YXASCDPHHLOPKM-LLVKDONJSA-N 288.730 3.768 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1 369210 VUJUXUVDGRJDLR-IAGOWNOFSA-N 279.339 3.631 0 50 CHAA c1ccc(-c2ccc(-n3nnnc3-c3ccccc3)cc2)cc1 406352 PFFQMGSHOOODCW-UHFFFAOYSA-N 298.349 3.996 0 50 CHAA CCNC(=O)c1ccccc1SCc1ccccc1 471340 LXCPEFNLQDHPIP-UHFFFAOYSA-N 271.385 3.729 0 50 CHAA CC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12 521533 LMGCBOPMDMNNTC-UHFFFAOYSA-N 284.267 3.756 0 50 CHAA Cc1cnc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)s1 1055405 NXJALLYIWCOQGT-VIFPVBQESA-N 296.779 3.511 0 50 CHAA Cc1cc(C)c(OCCCCN2CCCC2)c(C)c1 2897856 MEVPKGCHXWFHKA-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2 3636369 GAWYHDNGLSXHFO-UHFFFAOYSA-N 261.321 3.829 0 50 CHAA COc1cc(CN[C@H](C)CCc2ccccc2)cc(OC)c1 4989284 ASZCXAYHOHWMGK-OAHLLOKOSA-N 299.414 3.815 0 50 CHAA CC(C)Oc1cccc(-c2nc(-c3cccnc3)no2)c1 6730001 WLIUKEHLNFPGSV-UHFFFAOYSA-N 281.315 3.586 0 50 CHAA O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2CC[C@H]1C2 101352573 KHWMXALDGHPVGM-KWBADKCTSA-N 264.756 3.650 0 50 CHAA C[C@H](NCc1ccc2c(c1)COC2)c1ccncc1Cl 421830658 BWGKILMGBQGBAT-NSHDSACASA-N 288.778 3.616 0 50 CHAA C[C@@H]1CN(CCCCOc2ccc(Cl)cc2)C[C@@H](C)O1 20118086 LXEXTDQLQRFWCC-ZIAGYGMSSA-N 297.826 3.608 0 50 CHAA Cc1ccc(NC(=O)CNC[C@@H](C)c2ccccc2)c(C)c1 65372074 QRIBZXJRBHJZRN-MRXNPFEDSA-N 296.414 3.635 0 50 CHAA O=C(Nc1ccncc1)N[C@H]1CCC[C@H]1Cc1ccccc1 120749160 SPQXVEXGNHMKKM-RDJZCZTQSA-N 295.386 3.615 0 50 CHAA CCOC(=O)c1nc(-c2ccc(Cl)cc2)cs1 39249349 RCSJMEGGOPRTDG-UHFFFAOYSA-N 267.737 3.640 0 50 CHAA CC(C)c1nnc2sc([C@@H]3CCc4ccccc4C3)nn12 71746357 KEOXAMITMRGFAX-CYBMUJFWSA-N 298.415 3.582 0 50 CHAA CCc1ccccc1C(=O)N1CCCC[C@H]1CCCOC 82120034 ITKFLSAUFVCECQ-INIZCTEOSA-N 289.419 3.670 0 50 CHAA Cc1cc(C(=O)N2Cc3ccccc3-c3ccccc32)no1 612666355 OWJDAEZXXAQVSG-UHFFFAOYSA-N 290.322 3.810 0 50 CHAA O[C@]1(Cc2ccncc2)CCCC[C@@H]1c1ccccc1 88527005 KLYLJIUNGGORKZ-MSOLQXFVSA-N 267.372 3.713 0 50 CHAA c1ccc(-c2ccc(-c3nc([C@H]4CCOC4)no3)cc2)cc1 96136681 YECJNSSLDYHDHK-INIZCTEOSA-N 292.338 3.908 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC2(CCCC2)C1 1875296544 CMQPDOAQRWHKER-UHFFFAOYSA-N 297.761 3.672 0 50 CHAA CC(=O)N1CCC[C@@]1(C)Cc1ccc(C(F)F)cc1 1875267255 MPQLAHPWLYQWBK-HNNXBMFYSA-N 267.319 3.568 0 50 CHAA CC(C)C[N@]1C[C@@H]1COc1cccc2c1CCC(C)(C)O2 1875379786 WUCJLRJNOZEQSZ-AUUYWEPGSA-N 289.419 3.509 0 50 CHAA CCO[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)C12CCCC2 170637328 GGQRZRHTSVASLX-OLZOCXBDSA-N 283.412 3.591 0 50 CHAA FC(F)Oc1cc(Cl)ccc1NCC[C@@H]1CCCO1 189679709 STMUVIUSNKMWSD-JTQLQIEISA-N 291.725 3.922 0 50 CHAA C[C@]12C[C@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2 1772804775 UEPGYTCTJNHMIY-XHDPSFHLSA-N 274.364 3.795 0 50 CHAA C[C@H](c1ccccc1)c1cc(C(=O)N2CCCCCC2)on1 12280277 BXFXTYXNEWPOGX-CQSZACIVSA-N 298.386 3.843 0 50 CHAA Cc1nc(N2C[C@@H](C)C[C@@H](C)C2)nc(O)c1CCC(C)C 17028765 WKJXVHLLUOBVNG-BETUJISGSA-N 291.439 3.562 0 50 CHAA COc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1 1726877 WERFLPDFGFSTQK-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA in-vitro CCc1n[nH]c(=O)c(-c2nc([C@@H](C)CC)cs2)c1CC 130403467 TXTKWWQKQVCYPK-VIFPVBQESA-N 291.420 3.532 0 50 CHAA Cc1ccncc1NC(=O)Nc1cccc(Cl)c1 1202238024 SXMQMOJIKMECGG-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA COc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1 20460222 AUIJMHGJNKKVIV-LBPRGKRZSA-N 270.332 3.578 0 50 CHAA Cc1csc(CN2CC[C@H]2c2ccc(F)cc2)n1 252489424 JQWHCHCXMFGMMI-ZDUSSCGKSA-N 262.353 3.538 0 50 CHAA CC(C)(C)N1CC[C@@H](Nc2ccc3ccccc3n2)C1 693905382 DDNBMFHEEYVFBL-CQSZACIVSA-N 269.392 3.520 0 50 CHAA Cc1[nH]nc2c1N(CC[C@H]1CCc3ccccc31)CCC2 2325823897 HUUQVFUUJFVEHJ-OAHLLOKOSA-N 281.403 3.591 0 50 CHAA CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 160756 IWYBNMQBSPKPRB-JLHYYAGUSA-N 282.339 3.842 0 50 CHAA in-vitro CCOC(=O)c1c(C)nsc1N[C@@H](C)c1ccccc1 214139 QVVHYDSYBJKVQP-JTQLQIEISA-N 290.388 3.801 0 50 CHAA O=C(COc1ccc(F)cc1)Oc1ccc2ccccc2c1 302309 DWEZICKLNQRTLY-UHFFFAOYSA-N 296.297 3.963 0 50 CHAA O=C(c1ccc(F)cc1)c1cccc(Br)c1 404132 QLWGPEHYNFONNA-UHFFFAOYSA-N 279.108 3.819 0 50 CHAA in-vitro C[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1F 527727 JYUCTAMJWHFRDA-JTQLQIEISA-N 293.725 3.885 0 50 CHAA O[C@]12CCCC[C@H]1[C@H](c1ccc3ccccc3c1)NCC2 758950 LNMZDLQETPKCDD-FHWLQOOXSA-N 281.399 3.796 0 50 CHAA Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 1426047 VUOPTWFKEGSQOE-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3C)cc2CO)cc1 2544749 JCSZMDJISJAIFX-UHFFFAOYSA-N 278.355 3.648 0 50 CHAA CCCCOCCCNC(=O)/C=C/c1ccccc1Cl 2739588 IIIBAWVGXUIUKH-MDZDMXLPSA-N 295.810 3.676 0 50 CHAA CCCOc1ccc(C(=O)n2nc(C)c(Cl)c2C)cc1 2764418 FCNNQIGMEHKBFV-UHFFFAOYSA-N 292.766 3.631 0 50 CHAA O=C(OCC1CC1)c1ccc(-c2ccccc2)cc1 2884785 DDCKVRLSZCBLMN-UHFFFAOYSA-N 252.313 3.920 0 50 CHAA CCCCOCP(=O)(CC)COCCCC 3105900 WWUFPAIDEGERFH-UHFFFAOYSA-N 250.319 3.918 0 50 CHAA Nc1nnc(-c2cccc(Oc3ccccc3)c2)s1 3716762 VBDYSFDCYGGHBA-UHFFFAOYSA-N 269.329 3.580 0 50 CHAA CCc1ccc(Nc2nc3ccccc3c(=O)s2)cc1 4117067 FSECYCJPCKJOTP-UHFFFAOYSA-N 282.368 3.963 0 50 CHAA Cc1ccc(-c2nc3c(C)cccn3c2C=O)cc1C 4237771 AAFNQOYDMBXGPX-UHFFFAOYSA-N 264.328 3.739 0 50 CHAA O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCC1 4542727 BXXCNMWEOWBCRU-UHFFFAOYSA-N 275.735 3.836 0 50 CHAA O=C(O)/C=C/c1sc2ccccc2c1Br 4542773 IRZGJNQLUINRPF-AATRIKPKSA-N 283.146 3.762 0 50 CHAA O=C(O)[C@@]1(Cl)CC2c3ccccc3C1c1ccccc12 4565691 QOSMOEVXOHGGQR-VMBOVVBDSA-N 284.742 3.730 0 50 CHAA COc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1 4756246 UUPYUAVPEXZMMD-UHFFFAOYSA-N 282.299 3.583 0 50 CHAA biogenic Cc1ccccc1O[C@H](C)C(=O)NCCC1=CCCCC1 4833237 DUBIIACQPWDQPT-OAHLLOKOSA-N 287.403 3.769 0 50 CHAA C[C@@H](O)c1ccc(-c2ccc(CNC(C)(C)C)o2)cc1 4942984 JKAOLJRLHBQLCE-GFCCVEGCSA-N 273.376 3.888 0 50 CHAA Cc1cc(C)c(OCCN2CCCCC2)c(Cl)c1 5023799 PNBKSGYLIJSISN-UHFFFAOYSA-N 267.800 3.822 0 50 CHAA CC(C)COc1ccccc1C(=O)NCc1ccccc1 6730299 ORIZFZHQRFPQFW-UHFFFAOYSA-N 283.371 3.651 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)C(C)(C)C 13744467 ACFCZYMVGMRHNV-LBPRGKRZSA-N 286.375 3.814 0 50 CHAA COC(=O)C1=C(C)CCC[C@@]1(C)CCC1=CCCC1=O 43762374 LBICIKMVJYKJNM-KRWDZBQOSA-N 276.376 3.736 0 50 CHAA CC(C)(C)n1ncc2c1N=C(O)C[C@H]2c1ccccc1 49544765 SUJMAXROUTWNTF-LBPRGKRZSA-N 269.348 3.762 0 50 CHAA Cc1ccnc([C@H](NC2Cc3ccccc3C2)C2CC2)c1 65373017 YBEJMGHHHIKWPR-LJQANCHMSA-N 278.399 3.598 0 50 CHAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)c1cccc2ccccc12 71772405 IIMIUKWQEUEQOF-HOTGVXAUSA-N 282.339 3.914 0 50 CHAA CC1(C)CCCN(C(=O)Nc2ccc(Cl)cc2)C1 72116111 LZYBWHZRIBHIOY-UHFFFAOYSA-N 266.772 3.994 0 50 CHAA O=C(Cc1cccnc1)N1CCCC[C@@H]1c1ccc(F)cc1 77459098 KCZFJHZVHHTUKJ-QGZVFWFLSA-N 298.361 3.517 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1ccc(F)c(C(F)(F)F)c1 97436960 FYTOQJWROLNYCI-SNVBAGLBSA-N 289.272 3.507 0 50 CHAA CCOc1c(Cl)ccc(Br)c1F 115595173 VFTYBZGFFKKWHC-UHFFFAOYSA-N 253.498 3.640 0 50 CHAA Cc1nnc(-c2cccc(NC(=O)CC3=CCCCC3)c2)o1 174382694 KSWUSEQWYVASQQ-UHFFFAOYSA-N 297.358 3.874 0 50 CHAA CC(C)Cc1cn[nH]c1[C@H]1CCCN(CC(C)(C)C)C1 200484888 MYRPGNWPGOADOY-AWEZNQCLSA-N 277.456 3.834 0 50 CHAA C[C@H]1C[C@@H](C)CN([C@H](C)c2nnc(-c3cccs3)o2)C1 225132525 CTFVTRWWEXZJPZ-GRYCIOLGSA-N 291.420 3.837 0 50 CHAA CC[C@]1(C)C[C@H]([C@H](CCN)c2ccccc2)CCO1 252370235 XFYDEOVNLBSXAJ-BRWVUGGUSA-N 261.409 3.714 0 50 CHAA biogenic CC(=O)Oc1ccc(Cc2csc(CC3CC3)n2)cc1 252489654 JVOBGUKBAIIZPV-UHFFFAOYSA-N 287.384 3.612 0 50 CHAA CCc1cccc(NC(=O)c2cnc(O)c3ccccc23)c1 253536994 XRAGLCGZIHARBB-UHFFFAOYSA-N 292.338 3.755 0 50 CHAA O=C(O)/C=C/c1ccc(Cl)c(Cl)c1OC(F)F 263623113 DTRPNPKQKNAVJC-DUXPYHPUSA-N 283.057 3.693 0 50 CHAA Nc1cc(Cl)cc(Br)c1C(F)(F)F 263624260 OUHKRIYIPQKMEW-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(-c2ncccc2Cl)cn1 904757713 KTLAREZDNPRKMS-UHFFFAOYSA-N 289.766 3.782 0 50 CHAA CN(C)Cc1ccc([C@@H]2CCCN2c2ccncc2F)cc1 1529090510 JCOPALFGNZXBCG-KRWDZBQOSA-N 299.393 3.624 0 50 CHAA Cc1nc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)[nH]c1C 1875283867 GTRQCGBOBFQKND-UHFFFAOYSA-N 295.390 3.646 0 50 CHAA O=C(c1c(F)cccc1C1CC1)N1CC[C@H](C2CCC2)C1 1875342809 IGPIXSLPOUGYIE-AWEZNQCLSA-N 287.378 3.965 0 50 CHAA Clc1cccc2cc(OC[C@H]3C[N@@]3C3CCC3)cnc12 1875380435 OVWSCVWEYVTWCR-YJYMSZOUSA-N 288.778 3.504 0 50 CHAA CCCCOc1cccc(-c2nncc(C)c2C)c1 2100536979 FRYQTVILEXJXFO-UHFFFAOYSA-N 256.349 3.939 0 50 CHAA CC(C)CC(=O)N1CCC(Cc2ccccc2)CC1 30522 DCFKCGDSKXYYQW-UHFFFAOYSA-N 259.393 3.514 0 50 CHAA CCOc1cc(-c2cc(=O)c3ccccc3o2)ccc1O 112014 SGVLEYQKGFPCKV-UHFFFAOYSA-N 282.295 3.564 0 50 CHAA biogenic CCN(CC)c1ccc(NC(=O)c2ccoc2C)cc1 218560 RAMAIQJJMBWDKE-UHFFFAOYSA-N 272.348 3.687 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 234722 SYULUGXEZUGLET-JKGDOXCYSA-N 279.383 3.837 0 50 CHAA biogenic COc1ccc(CCCC(=O)Nc2ccc(F)cc2)cc1 366321 MRHQVAUPFWPCJY-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA CC[C@H](C(=O)Nc1nc(C)c(C)s1)c1ccccc1 474599 YXNKPMQBSYSJPF-ZDUSSCGKSA-N 274.389 3.892 0 50 CHAA Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1 476512 VSVLFRPQQUCSIR-RDRICISKSA-N 265.356 3.886 0 50 CHAA O=C(NC1CCCC1)c1cc(-c2ccccc2Cl)on1 815163 ZCNJHLUETDACJM-UHFFFAOYSA-N 290.750 3.667 0 50 CHAA O=C(Nc1cccc(Cl)c1)c1cc(-c2ccco2)on1 2465623 DXBYQRJSCQFVHC-UHFFFAOYSA-N 288.690 3.840 0 50 CHAA CCOC(=O)c1ccc(COc2ccccc2Cl)o1 2751795 DGHKGVYXUKCHHC-UHFFFAOYSA-N 280.707 3.689 0 50 CHAA CCC(=O)N[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1 3995796 RCYLUNPFECYGDW-AEFFLSMTSA-N 279.383 3.660 0 50 CHAA in-vitro CSc1ccc(Cl)c(C(=O)Nc2ccccn2)c1 4841407 PGEWINBADDXDBH-UHFFFAOYSA-N 278.764 3.709 0 50 CHAA CCCCNC(=O)c1ccc(-c2ccccc2)nc1C 5165962 ZYHJMVZKRHYPNO-UHFFFAOYSA-N 268.360 3.587 0 50 CHAA COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc1 5687774 XSCGKIDMJUFUJZ-UHFFFAOYSA-N 297.383 3.914 0 50 CHAA COc1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1 6959248 GQGAXRIORUYGMD-LBPRGKRZSA-N 298.411 3.843 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2cccc(F)c2)cc1C 13328773 XHJZMGLMJKOYDY-CYBMUJFWSA-N 271.335 3.934 0 50 CHAA c1ccc(C2=Nc3ccccc3C(c3ccncc3)=NN2)cc1 16667494 QDBQZHXEXPFLBZ-UHFFFAOYSA-N 298.349 3.516 0 50 CHAA Cc1cccc([C@H]2CCCN2C(=O)c2cc(C3CC3)on2)c1 21790925 ZAUYNNWZIZUVJX-MRXNPFEDSA-N 296.370 3.838 0 50 CHAA O=C(O)CCn1ccc2ccc(OCc3ccccc3)cc21 40162955 PGFBWFPGEYRHRT-UHFFFAOYSA-N 295.338 3.695 0 50 CHAA Cc1cccc(C(=O)N(Cc2ccco2)[C@@H](C)C(C)C)n1 55169151 QLEJIZZHHXJGSO-AWEZNQCLSA-N 286.375 3.670 0 50 CHAA O=C(c1ccc(F)cc1)[C@@H](c1ccccc1)N1CCCC1 60186968 WXELWIIYFRIPOZ-QGZVFWFLSA-N 283.346 3.846 0 50 CHAA CCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2)on1 64984968 ADDMPRINKDFGJJ-CQSZACIVSA-N 285.347 3.606 0 50 CHAA CCCCn1cc2cc(Br)ccc2n1 65337570 QKZSHANUPWXRQI-UHFFFAOYSA-N 253.143 3.599 0 50 CHAA in-vitro C1=CCC(n2cnc(-c3ccccc3)c2[C@H]2CCOC2)C1 65508512 VLTAGKHUCGFMRB-HNNXBMFYSA-N 280.371 3.945 0 50 CHAA CCC[C@@H](C)c1cn(Cc2ccc3cc[nH]c3c2)nn1 91625739 OHERTQTZGXZKIB-GFCCVEGCSA-N 268.364 3.711 0 50 CHAA Nc1nc(-c2ccccc2)c2ccc(-c3ccccc3)nn12 169681385 KVLLXQZLVIEFII-UHFFFAOYSA-N 286.338 3.646 0 50 CHAA c1ccc(-c2nnc[nH]2)c(OCC2CCCCCC2)c1 183791713 TZLJZULSFFJUSB-UHFFFAOYSA-N 271.364 3.821 0 50 CHAA COc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 222336500 AHINMLWQRAQVPW-QIIPPGSGSA-N 287.403 3.640 0 50 CHAA F[C@]1(Br)[C@@H]2[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C3(CC3)[C@@H]21)C41CC1 245246847 PQVHWNNEXXKKEF-TXPJEZAWSA-N 295.195 3.915 0 50 CHAA CCCCCC[C@@H](CC)C(=O)N1CCO[C@H]2CCC[C@H]21 253393333 WHABYKIYEGYECI-OAGGEKHMSA-N 281.440 3.763 0 50 CHAA CCCCCC(=O)Nc1cc(NC(=O)CC)ccc1C 481948968 YEWMIEUJLONVIM-UHFFFAOYSA-N 276.380 3.862 0 50 CHAA O=C(c1cc[nH]c1)N1CCCC[C@H]1CCc1cccs1 952870272 VBPMMCPKIVVWKW-AWEZNQCLSA-N 288.416 3.704 0 50 CHAA C[C@@H](NC(=O)NCCc1ccccc1F)C1=CCCCC1 952962231 CQIJVZOQDPDGSC-CYBMUJFWSA-N 290.382 3.556 0 50 CHAA CCc1nc(C)c(CNC[C@]2(c3ccccc3)CC2(C)C)[nH]1 952971999 YWFQHSNEQLQUMV-IBGZPJMESA-N 297.446 3.738 0 50 CHAA CN(C)Cc1ccc([C@H]2CCCN2c2ccncc2F)cc1 1529090521 JCOPALFGNZXBCG-QGZVFWFLSA-N 299.393 3.624 0 50 CHAA CS(C)(=O)=Nc1nc(C2CCC(F)(F)CC2)cs1 1775998365 XKRGIZRGRZPQTH-UHFFFAOYSA-N 294.392 3.795 0 50 CHAA C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1c1ccn2nccc2n1 1875333721 JGLSNUNZAYSYCG-FMKPAKJESA-N 292.386 3.500 0 50 CHAA C=CC(=O)N(CC(C)(C)CC)[C@H](C)c1c(C)nn(C)c1C 1875382892 VXJVYLPRQGZTKJ-CQSZACIVSA-N 291.439 3.549 0 50 CHAA c1ccc([C@H]2CC3C[C@H](c4ccccc4)N2O3)cc1 88227 NHBSPOPJKZNDFC-IAGOWNOFSA-N 251.329 3.879 0 50 CHAA O=c1oc2c(-c3cccc(Cl)c3)cc(O)cc2s1 137432 VPTFYMNILPYFRK-UHFFFAOYSA-N 278.716 3.881 0 50 CHAA COc1ccc(-c2c(C)oc3cc(OC)ccc3c2=O)cc1 189910 QHMHKLMWWCUVOU-UHFFFAOYSA-N 296.322 3.786 0 50 CHAA biogenic O=C(Nc1ccccn1)C1(c2ccccc2)CCCC1 300247 HRUNDILHNQLVLY-UHFFFAOYSA-N 266.344 3.532 0 50 CHAA Cc1nccn1-c1ncnc2scc(-c3ccccc3)c12 305100 HWIUDVGABXOJME-UHFFFAOYSA-N 292.367 3.852 0 50 CHAA CC(C)c1ccccc1NC(=O)c1ccccc1N 309284 HYIWMYVRKLVBNN-UHFFFAOYSA-N 254.333 3.645 0 50 CHAA O=C(Nc1ccccc1)c1cccc(Br)c1 395132 SAGPZJDZARMYKP-UHFFFAOYSA-N 276.133 3.701 0 50 CHAA in-vitro Oc1c(Cl)cc(Br)cc1Br 397569 MQSIWVCWTVYFDP-UHFFFAOYSA-N 286.350 3.571 0 50 CHAA biogenic Cc1ccc(OC(=O)c2ccc(Br)o2)cc1 448506 AFERWRQYCZNTSB-UHFFFAOYSA-N 281.105 3.570 0 50 CHAA Cc1nc2ccc(C(=O)Nc3ccc(F)cc3)cc2s1 612651 CACSNASVEVLPFI-UHFFFAOYSA-N 286.331 3.996 0 50 CHAA CCOc1ccc2ccccc2c1C(=O)NCc1ccco1 1056424 FHAJEYROZJNKEW-UHFFFAOYSA-N 295.338 3.762 0 50 CHAA O=Cc1cccc(OCc2ccc(Br)cc2)c1 1410695 ZYCYRFSDPSJVJO-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro O=C(Nc1cccc(Cl)c1)OCCCc1ccncc1 1560658 CYPUSRVOYBOKBY-UHFFFAOYSA-N 290.750 3.916 0 50 CHAA C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CO 1589787 YJUJEOHFRXOTNW-WNRVHTHHSA-N 250.341 3.522 0 50 CHAA Cc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 2886263 HIDVIEJKWAUXHX-UHFFFAOYSA-N 293.370 3.841 0 50 CHAA CCCC[C@@H](CC)CNC(=O)c1ccc(NC(C)=O)cc1 2988391 CSKVPWQAGGCDIN-CQSZACIVSA-N 290.407 3.591 0 50 CHAA C[C@H]1C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 3427750 BNDULEGBQAZDIA-XJKSGUPXSA-N 265.356 3.548 0 50 CHAA C[C@@H](N1CCCCC1)C(O)(c1ccccc1)c1ccccc1 3638117 ZOCMPVMKPVJTEP-QGZVFWFLSA-N 295.426 3.797 0 50 CHAA COc1ccccc1CNC12CC3CC(CC(C3)C1)C2 4240020 MIQSIHPLVJIADK-UHFFFAOYSA-N 271.404 3.754 0 50 CHAA Cc1cccnc1NC(=O)COc1ccc(C(C)C)cc1 4710400 JAQZGYAIRYXJRI-UHFFFAOYSA-N 284.359 3.531 0 50 CHAA CCn1c(-c2cn(CC)c3ccccc23)n[nH]c1=S 4758950 XYPAUYRJGRVNHC-UHFFFAOYSA-N 272.377 3.602 0 50 CHAA Cc1ccc(C(C)C)c(OCCCn2ccnc2)c1 4810518 GAZHSMWUSXJXCI-UHFFFAOYSA-N 258.365 3.784 0 50 CHAA Cc1ccc([C@H](OC(C)C)n2nnc3ccccc32)cc1 5416421 ZDQKNNFFGHWUII-KRWDZBQOSA-N 281.359 3.712 0 50 CHAA O=C(NCCC1=CCCCC1)Nc1cccc(F)c1 6700398 XOLIBEFTQYFNOE-UHFFFAOYSA-N 262.328 3.838 0 50 CHAA CCc1ccc(NC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 6727217 CRZRTICXYDEWSY-CHWSQXEVSA-N 260.381 3.759 0 50 CHAA Cc1ccc(CCC(=O)NCc2ccccc2Cl)cc1 10335310 FJZLQQOPGLPACZ-UHFFFAOYSA-N 287.790 3.897 0 50 CHAA O=C(NCc1cccc2[nH]ccc12)c1cc2ccccc2o1 20773726 UTNQLDVFHQIHGK-UHFFFAOYSA-N 290.322 3.844 0 50 CHAA Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1 41470892 AWIVHRPYFSSVOG-UHFFFAOYSA-N 271.270 3.520 0 50 CHAA in-vitro Cc1noc(C)c1[C@H]1CCCN1Cc1ccsc1 65394995 CMZNZTFPNDDBFG-CYBMUJFWSA-N 262.378 3.690 0 50 CHAA Cc1nc(C)c(-c2ccc(-n3cccn3)cc2)s1 67833453 ZAWRUYDWUPOJQF-UHFFFAOYSA-N 255.346 3.613 0 50 CHAA Cc1ccc(CNCc2ccco2)c(Br)c1 125917656 PJRQAGLTUVEZAB-UHFFFAOYSA-N 280.165 3.640 0 50 CHAA COc1ccc(-c2cnn3ccccc23)c2cccnc12 426429823 OQLKZENGVHLCGM-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA CC[C@@H](NC(=O)c1nc(C(C)C)cs1)c1nccs1 534584488 YXPFEFVMHSJJOT-SECBINFHSA-N 295.433 3.604 0 50 CHAA CCc1cc(O)ccc1-c1cccc2c(=O)cc(C)[nH]c12 1772710755 OSGCFUXEGHVBKY-UHFFFAOYSA-N 279.339 3.772 0 50 CHAA O=C(c1cc(C2CC2)ccn1)N1CC[C@H](c2ccccc2)C1 1875290574 QOMCFSXODSRKDY-KRWDZBQOSA-N 292.382 3.589 0 50 CHAA Cc1cc(O)ccc1NC(=O)c1ccccc1Cl 92284 MFKGVGCSHSKPAB-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 138765 DOFIDSAUNIUPOY-UHFFFAOYSA-N 266.300 3.843 0 50 CHAA Cc1ccnc(NC(=O)Nc2cccc(Cl)c2)c1 253683 FTIZKIFBULUFQD-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1 379633 PXKQPHKMDSKKAF-ZDUSSCGKSA-N 271.385 3.947 0 50 CHAA Cc1nnc2c3ccccc3nc(-c3ccc(Cl)cc3)n12 453057 ZAASOSQMQCRRNH-UHFFFAOYSA-N 294.745 3.906 0 50 CHAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)CC2=O 468027 VINHUFDSNVOWBY-SJORKVTESA-N 289.350 3.550 0 50 CHAA COc1ccc(C(=O)CCC(=O)Nc2ccc(C)cc2)cc1 1013590 GQCHUKGRESLQAW-UHFFFAOYSA-N 297.354 3.605 0 50 CHAA O=C(Nc1ccncc1)c1cccc(Cl)c1Cl 1056124 ZDWCEBBUOBPDRY-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 2007530 SATGIBNNISQKBG-SNVBAGLBSA-N 284.746 3.518 0 50 CHAA c1ccc(OCCSc2nc3ccccc3[nH]2)cc1 2329491 UEYUFQWEHMSHIX-UHFFFAOYSA-N 270.357 3.734 0 50 CHAA in-vitro O[C@@H](c1ccc(F)cc1)c1ccc(Cl)c(F)c1 4242384 MCUPLIOWSWQUOC-ZDUSSCGKSA-N 254.663 3.700 0 50 CHAA O=C(O)c1cc(/C=C/c2ccco2)nc2ccccc12 5669298 LYIDIGKZISHYIG-BQYQJAHWSA-N 265.268 3.696 0 50 CHAA CCc1noc(C)c1C(=O)N[C@@H](C)c1cc(C)ccc1C 13328707 KGCGDODDKIUHMX-LBPRGKRZSA-N 286.375 3.653 0 50 CHAA C[C@H]1CCC[C@@H](C)N1C(=O)Nc1cccc(F)c1 17041305 PXGWNGONRNECHL-PHIMTYICSA-N 250.317 3.621 0 50 CHAA O=c1cccc(-c2ccccc2OCc2ccccc2)[nH]1 65339642 HTIOFVLCODGQOA-UHFFFAOYSA-N 277.323 3.621 0 50 CHAA in-vitro Cc1ccc(CN(C)Cc2cc(C3CC3)on2)c(F)c1F 97657143 AHRWHYAEYLQGJP-UHFFFAOYSA-N 292.329 3.771 0 50 CHAA CC(=O)N(Cc1ccco1)C[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 102225086 UYZWGOWZOGYDPO-JJRVBVJISA-N 275.392 3.867 0 50 CHAA CSCc1ccc(-c2nc(-c3ccncc3)no2)cc1 113740462 ZEPVNBMKFUOCGX-UHFFFAOYSA-N 283.356 3.662 0 50 CHAA O=C(Cc1cccc(Cl)c1Cl)Nc1ccncc1F 193147591 UMOLIPKFDVKOTK-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA CCCCn1c[n+](COC2CCCC2)c2ccccc21 230519845 OYOCZURQGMGBSU-UHFFFAOYSA-N 273.400 3.646 0 50 CHAA Nc1cc(OC(F)(F)F)cc(Cl)c1Br 263622787 AXJGITPZICYMPS-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CNC(=O)Cc1nc(-c2ccc(C(C)C)cc2)c(C)s1 426177030 QKUMULCVYWRWSW-UHFFFAOYSA-N 288.416 3.530 0 50 CHAA CCc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)n[nH]1 426623196 IVVFLKIISGGJOF-ZDUSSCGKSA-N 284.407 3.581 0 50 CHAA Cc1cccnc1C(=O)N[C@H](CC(C)(C)C)c1cccnc1 534639496 VGSUQFHQBOMZBQ-OAHLLOKOSA-N 297.402 3.692 0 50 CHAA C[C@H](c1ccc(-c2cc(C(=O)O)n(C)c2)cc1)N1CCCC1 534654993 LIVRJZDZSJYXTF-CYBMUJFWSA-N 298.386 3.547 0 50 CHAA Cc1ccc(Cl)c(-c2nccn2CCC(C)(C)O)c1F 1857680148 CLXMOXYSCQGCTI-UHFFFAOYSA-N 296.773 3.812 0 50 CHAA O=C([C@H]1CCC2(CC2)C1)N1CC[C@H](c2ccccc2)C1 1875306337 AORGTGHOTGATJY-HOTGVXAUSA-N 269.388 3.583 0 50 CHAA Cc1nc(-c2ccc(-c3n[nH]cc3C)cc2)cs1 2325855258 PAHYMAUOCYOSHZ-UHFFFAOYSA-N 255.346 3.817 0 50 CHAA CC[C@@H](C(=O)Nc1ccccc1C(=O)OC)c1ccccc1 30795 QUDAXQDFIPQNRV-CQSZACIVSA-N 297.354 3.606 0 50 CHAA CCOc1ccc(NC(=O)c2ccccc2Cl)cc1 123222 XDFMWWQAEWHTFM-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA CC[C@H](C(=O)Nc1cc(OC)cc(OC)c1)c1ccccc1 312218 ILJICNIDVTVYPT-KRWDZBQOSA-N 299.370 3.836 0 50 CHAA CC(C)CC(=O)Nc1ccc(N2CCCCC2)cc1 316875 KDWWSOWSFAESLJ-UHFFFAOYSA-N 260.381 3.662 0 50 CHAA O=C(NC1CC1)c1cc(-c2cccs2)nc2ccccc12 433162 HIWHZOGXOUBJDO-UHFFFAOYSA-N 294.379 3.856 0 50 CHAA CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1 484000 XVOUKNDICGZRTM-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA Cc1cc(O)ccc1Nc1nc(-c2cccnc2)cs1 613454 PQGFKOQKMYHLRJ-UHFFFAOYSA-N 283.356 3.963 0 50 CHAA CC(C)(C)OC(=O)c1ccc(C(=O)OC(C)(C)C)cc1 1764335 JAIQCFIFVNAAAY-UHFFFAOYSA-N 278.348 3.597 0 50 CHAA C[C@@H](c1cccnc1)N(C)C(=O)c1cccc2ncsc12 2356139297 VVDYKSFOKIRHLN-NSHDSACASA-N 297.383 3.525 0 50 CHAA CC(C)(C)c1cc(CCCO)cc(C(C)(C)C)c1O 2566526 KPYNPYLYIYBHEI-UHFFFAOYSA-N 264.409 3.912 0 50 CHAA CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1F 6703418 QORVXYRAMKDAOT-HNNXBMFYSA-N 287.334 3.930 0 50 CHAA CC(C)n1ccc(-c2cccc(-c3cnn(C)c3)c2)n1 23478609 HHFZSMWCSRSSMX-UHFFFAOYSA-N 266.348 3.532 0 50 CHAA CC1=C(C)C[C@@H](C(=O)c2ccc(C)cc2)[C@H](C(=O)O)C1 193410 LSCGIYLABOLXML-HUUCEWRRSA-N 272.344 3.625 0 50 CHAA C[C@@H](C(=O)Nc1ccccc1)N1CC[C@@H](c2ccccc2)C1 229720035 HULAMQHRSAXYQB-DOTOQJQBSA-N 294.398 3.503 0 50 CHAA Cc1ccccc1C1(C(=O)Nc2ccn(C)n2)CCCCC1 121513741 FFVMAUKPDVCBNA-UHFFFAOYSA-N 297.402 3.569 0 50 CHAA CC1(C)CN(Cc2cc3ccccc3[nH]2)[C@@H]1[C@@H]1CCCO1 367945337 VZODFKQHMQUWID-DLBZAZTESA-N 284.403 3.557 0 50 CHAA Clc1ccc(CN2CCC[C@@H]2c2ccccn2)o1 215122703 CWUOZJVBNQFPDB-CYBMUJFWSA-N 262.740 3.665 0 50 CHAA CCO[C@@H]1C[C@H](NC(=O)C[C@H]2CCC[C@@H](C)C2)C12CCC2 241231031 KRJKOXVRSSOURJ-FXUDXRNXSA-N 293.451 3.667 0 50 CHAA CCC1(C)CN(C(=O)N[C@@H](c2ncccc2C)C(C)C)C1 291353414 OIFNGINLRBXRLF-CQSZACIVSA-N 289.423 3.529 0 50 CHAA O=C(O)c1cc(NCc2cccs2)ccc1Cl 16577790 WALKCNNEZLEBIT-UHFFFAOYSA-N 267.737 3.712 0 50 CHAA O[C@@H]1CCC[C@]12CCCN(Cc1cc(F)ccc1Cl)C2 1704299269 HKQUKXPURJRYMA-HZPDHXFCSA-N 297.801 3.606 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2c(C)cccc2C)cc1 445580 CQOXOPCADYTRAJ-FMIVXFBMSA-N 281.355 3.964 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCC1 2167186 HPNGCTGBVCDHAO-UHFFFAOYSA-N 272.270 3.770 0 50 CHAA COc1cc(Br)c(C)cc1Br 40571459 HHVFUXWLPJZAIU-UHFFFAOYSA-N 279.959 3.529 0 50 CHAA CCc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 441424 AIKJBRBXEPBNTL-IAGOWNOFSA-N 265.356 3.991 0 50 CHAA Cc1cc(C(F)(F)F)nn1C(=O)c1ccc(Cl)cc1 2760909 HNGCBKHDWPUECA-UHFFFAOYSA-N 288.656 3.552 0 50 CHAA COc1ccc(OCCCCCN2CCCCC2)cc1 2880413 PPZNFWBRPMBUHS-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA CCCC[C@@H](CC)CNC(=O)[C@H](C)Oc1ccccc1 2989081 SAZYCQHKLUDYGT-LSDHHAIUSA-N 277.408 3.787 0 50 CHAA C[C@H](O)[C@@H]1CC2c3ccccc3C1c1ccccc12 3127989 SWJSSFKTBMOHTA-GUUKOKDOSA-N 250.341 3.665 0 50 CHAA O=C(OCc1cccc(Cl)c1Cl)c1ccncc1 4841102 LGBDQTWJNZQIRW-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA COc1ccc(CCCC(=O)Nc2ccccc2)c(C)c1 5854132 AIHPVCSYGIBUBU-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2ccc(Cl)s2)cc1 6726095 XNHYTAZAAVOFKB-VIFPVBQESA-N 295.791 3.901 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)c2cccs2)c1 6730715 HYUKTUWNGVENMJ-GFCCVEGCSA-N 259.374 3.856 0 50 CHAA Fc1ccc(CC2CCN([C@@H]3CCSC3)CC2)cc1 32578278 KZAKJDHIZFROIR-MRXNPFEDSA-N 279.424 3.586 0 50 CHAA CCCc1cc(C(=O)N(C)[C@@H](C)c2ccncc2)cs1 67856003 GGLQDTWAWQBWLN-LBPRGKRZSA-N 288.416 3.929 0 50 CHAA C[C@]12CC=C3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O 71772611 SONVSJYKHAWLHA-JZXOWHBKSA-N 268.356 3.727 0 50 CHAA Cc1cc(NCc2ccc(Cl)s2)n2nc(C)cc2n1 72475398 HWJROMNOWSEOIO-UHFFFAOYSA-N 292.795 3.673 0 50 CHAA Fc1c(Br)cccc1CN1CCCCC1 85476844 JXFAJXZRZYUIJN-UHFFFAOYSA-N 272.161 3.574 0 50 CHAA in-vitro Cc1nn(C)cc1CNc1ccc(Oc2ccccc2)cn1 162282693 LAUCRUDKFGLMDY-UHFFFAOYSA-N 294.358 3.528 0 50 CHAA Cc1nc(C)c(CSCCCn2ccnc2C)s1 170591980 DXHDKEJMILOJST-UHFFFAOYSA-N 281.450 3.588 0 50 CHAA C[C@H](N)Cc1csc2ccc(Br)cc12 215365618 PHTXCTRFPMOTAR-ZETCQYMHSA-N 270.195 3.554 0 50 CHAA C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)N1CC[C@@H]2CCCC[C@H]21 230211657 JNVMOAKWMPCOKZ-OLMNGRFOSA-N 278.440 3.785 0 50 CHAA C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NC[C@H]1CCC[C@@H](C)C1 241586468 OWEXEDULHIJEPO-NRKLIOEPSA-N 295.467 3.913 0 50 CHAA O=C(O)CN[C@@H](c1ccccc1)[C@@H]1CCCc2ccccc21 263573105 LXNICDSATORWSI-MJGOQNOKSA-N 295.382 3.522 0 50 CHAA Cc1ccc(-c2ccc(C)c(NC(=O)[C@@H]3CCOC3)c2)o1 279794068 KTTAALOCUFXJDU-CQSZACIVSA-N 285.343 3.538 0 50 CHAA C=CC(=O)N1CCC[C@@H](c2nc3ccccc3n2C(C)C)C1 328594452 KYJYDKMGOREALQ-CQSZACIVSA-N 297.402 3.509 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1c(C)cc(C)cc1C 822699231 GUPVQVMYKWWVMS-AWEZNQCLSA-N 258.365 3.794 0 50 CHAA CNc1ccc(-c2ccc(O)c(OC(F)(F)F)c2)cc1 1772813338 XJVOGGMHEPMRSO-UHFFFAOYSA-N 283.249 4.000 0 50 CHAA O[C@H]1CCC[C@@H](n2ccnc2-c2ccc(F)cc2Cl)C1 1857716225 CDUQJENRPOTZFS-NEPJUHHUSA-N 294.757 3.819 0 50 CHAA C1=C[C@H]2C[C@@H](C1)C[C@@H](c1nc(-c3ccncc3)no1)C2 2325812320 GULOLXOIVLLRSB-SCRDCRAPSA-N 267.332 3.591 0 50 CHAA CC1(C)Cc2ccccc2-c2nnc(C(F)(F)C(F)F)n21 91718 MGIGYBJXDTYVGN-UHFFFAOYSA-N 299.271 3.593 0 50 CHAA COc1ccc(Cl)cc1C(=O)N[C@@H](C)c1ccccc1 235462 QYKKGSISNSJAFU-NSHDSACASA-N 289.762 3.840 0 50 CHAA CC(C)CCNC(=O)c1ccc(Cl)c(Cl)c1 362724 HAXQOCZYGVENEQ-UHFFFAOYSA-N 260.164 3.769 0 50 CHAA CCOc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 442889 CCYDRVQORPGDRH-LFYBBSHMSA-N 285.318 3.876 0 50 CHAA Cc1ccc(C)c(C(=O)N2CCc3ccccc32)c1 514802 CVIPYBJFGBLVFT-UHFFFAOYSA-N 251.329 3.506 0 50 CHAA COc1ccc(-c2nc3ccccc3s2)cc1O 618456 BWCLPNGLALERQB-UHFFFAOYSA-N 257.314 3.678 0 50 CHAA O=Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1 732169 JNXPOQMTTAUBOY-UHFFFAOYSA-N 284.265 3.630 0 50 CHAA Cc1cc(-c2ccccc2C(=O)NCc2ccccc2)on1 1069429 QDGHHFSZVQMVAP-UHFFFAOYSA-N 292.338 3.580 0 50 CHAA CC(=O)c1ccc(CCc2ccc(C(C)=O)cc2)cc1 1670087 ZSLCVLSXAOHWBQ-UHFFFAOYSA-N 266.340 3.877 0 50 CHAA Cc1ccc([C@@H](OCCN(C)C)c2ccccc2C)cc1 1999766 BYKJZUIFODXLEW-LJQANCHMSA-N 283.415 3.971 0 50 CHAA CCC[C@@H](NCC(C)C)C(=O)Nc1c(C)cc(C)cc1C 2495699 MXNCAQDYAWMWQF-MRXNPFEDSA-N 290.451 3.965 0 50 CHAA O=C(O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2521458 JUPGJLOVMZDPEO-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA Cc1ccc2nc(-c3ccc(C)o3)cc(C(=O)O)c2c1 2730500 PMFGXMLJWRBNPW-UHFFFAOYSA-N 267.284 3.810 0 50 CHAA CCc1ccc(OCCCCN2CCCCC2)cc1 2901205 WYUNCLZVAHTIPA-UHFFFAOYSA-N 261.409 3.894 0 50 CHAA Brc1ccc([C@H]2CCCCCN2)cc1 3734892 KVYLZYCUTHZRNA-GFCCVEGCSA-N 254.171 3.654 0 50 CHAA CC(C)(C)NC(=O)c1cc2c(s1)CCCCC2 4749615 QVRGPCIPPQDBPJ-UHFFFAOYSA-N 251.395 3.545 0 50 CHAA COc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1 10542732 JYEHSULIQQIEJI-CQSZACIVSA-N 283.371 3.803 0 50 CHAA Cc1ccc(OCCCCN2C[C@H](C)O[C@H](C)C2)cc1C 16247762 MPQYZXUZHVKOLR-CALCHBBNSA-N 291.435 3.572 0 50 CHAA CCCC(=O)Nc1ccc(N2CCCCC2)c(F)c1 16579138 LFWYUMQSZCTXQF-UHFFFAOYSA-N 264.344 3.555 0 50 CHAA O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccn1 16603437 BKDVZUCYRSADJZ-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA CCN(CC)CCN(C)Cc1cccc2ccccc12 19635923 SIXYNFWXRLBTFM-UHFFFAOYSA-N 270.420 3.613 0 50 CHAA Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@H](C2)C1(C)C 100491080 GRTNSMJZOUBADB-YPIYOKMSSA-N 292.382 3.841 0 50 CHAA CCc1nc([C@@H](C)NCc2nc3ccccc3o2)cs1 170077552 LRPNROJKPYBDFS-SNVBAGLBSA-N 287.388 3.698 0 50 CHAA CCOC(=O)[C@@H]1CCC[C@H](CN(C2CC2)[C@@H](C)C(C)C)C1 170598158 BERZTNXWTQQVHJ-HRCADAONSA-N 295.467 3.865 0 50 CHAA CC[S@](=O)[C@@H]1CCCC[C@H]1N[C@@H]1CCCCC1(C)C 252477823 VXVCAWZWHQOQIN-GPINWOSQSA-N 285.497 3.625 0 50 CHAA Cc1cccc(CN(C)Cc2ncc(C)c(O)c2C)c1C 253536857 QCLGHUGIPQJXMN-UHFFFAOYSA-N 284.403 3.653 0 50 CHAA CC(C)(O)c1cncc(-c2ccc(F)c(Cl)c2)c1 426399222 MLYZAUGYFMODAB-UHFFFAOYSA-N 265.715 3.769 0 50 CHAA Cc1nn(C)cc1-c1ccc([C@H](C)N2CCCC2)cc1 426484430 KFCFIRSQCGYXGT-AWEZNQCLSA-N 269.392 3.552 0 50 CHAA COc1cncc(-c2ccc([C@H](C)N3CCCC3)cc2)c1 426606795 SZQYEQIJWIPQAU-AWEZNQCLSA-N 282.387 3.914 0 50 CHAA CC1(C)C[C@H]1C(=O)NCCc1ccc(Cl)cc1Cl 501199725 NGBSKEISGPFUDV-NSHDSACASA-N 286.202 3.698 0 50 CHAA COc1c(C)cc(C(=O)Nc2cnoc2C(C)C)cc1C 1120691227 QZJIQJGJLPGKPS-UHFFFAOYSA-N 288.347 3.676 0 50 CHAA CC[C@H]1COCc2nnc(-c3cc(Cl)ccc3Cl)n21 1772804196 JBHPJKYUNLJEPG-VIFPVBQESA-N 298.173 3.733 0 50 CHAA c1ccc(N2CC[C@H](N3CCCc4ccccc4C3)C2)cc1 2356170298 AUDPREPAIQQCIJ-FQEVSTJZSA-N 292.426 3.714 0 50 CHAA Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 160735 ILZSNYCMULKIOG-UHFFFAOYSA-N 264.353 3.964 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2Cl)c1 311516 JVYUSYYTKGNBIQ-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 359723 ASJLRULUJVZGMJ-UHFFFAOYSA-N 280.371 3.848 0 50 CHAA CCCC(=O)NC(=S)Nc1ccccc1[C@H](C)CC 464848 PLNIWSXSBZBCLY-LLVKDONJSA-N 278.421 3.813 0 50 CHAA CCOc1ccccc1NC(=O)COc1cc(C)ccc1C 859150 UUQLNPZYHLHANU-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA CCCCOC(=O)c1ccccc1C(=O)OCCCC 1693431 DOIRQSBPFJWKBE-UHFFFAOYSA-N 278.348 3.600 0 50 CHAA metabolite,world C[C@@H](CCc1ccccc1)NC(=O)CCOc1ccccc1 2885252 DCVSWCPOHLGKST-INIZCTEOSA-N 297.398 3.593 0 50 CHAA CCOC(=O)c1cnc2c(C)cc(C)cc2c1Cl 3118797 QOCJKSWVYYUBSD-UHFFFAOYSA-N 263.724 3.682 0 50 CHAA CC(C)COc1ccc(-c2nc(-c3cccnc3)no2)cc1 4868454 VKVNVIOFCZJGEG-UHFFFAOYSA-N 295.342 3.833 0 50 CHAA Brc1cccc(OCCN2CCCCCC2)c1 4978669 OAYPOBLSOOQPLO-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA CC[C@@H](C)[C@H](N)c1nnc(SCc2ccc(C)cc2)o1 5070769 SHBJBTOGZLZXAC-YPMHNXCESA-N 291.420 3.716 0 50 CHAA Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O 5730811 ZGYGAINWBYACRH-UHFFFAOYSA-N 266.296 3.782 0 50 CHAA CCN(Cc1ccncc1)C(=O)c1oc2ccccc2c1C 6699811 OWNDCJNHDPYFOB-UHFFFAOYSA-N 294.354 3.799 0 50 CHAA CC(C)c1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1 6700513 ZKVORGMMICOZRC-UHFFFAOYSA-N 279.343 3.939 0 50 CHAA Cc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1 6703286 IUPMVBXOZVZULJ-ZDUSSCGKSA-N 251.329 3.586 0 50 CHAA O=C(Nc1nc2ccccc2s1)c1c(F)cccc1F 8974447 CPCPGRVWGSRACB-UHFFFAOYSA-N 290.294 3.827 0 50 CHAA CCCOc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 9780335 MITALGSUBDWREE-CQSZACIVSA-N 299.370 3.881 0 50 CHAA CCCc1cc(C(=O)N[C@H](C)c2ccncc2)cs1 16580452 ATQRKTTVDCJOAU-LLVKDONJSA-N 274.389 3.587 0 50 CHAA COC(=O)c1cncc(-c2ccc(C(C)(C)C)cc2)c1 16948059 JQZUHYUKGVBFCQ-UHFFFAOYSA-N 269.344 3.833 0 50 CHAA CCOc1ccccc1CNc1ccc2nccnc2c1 19218220 VJXXCBQLPKCIMH-UHFFFAOYSA-N 279.343 3.641 0 50 CHAA Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1 19845576 FIAOUPJCAYAKHY-UHFFFAOYSA-N 270.279 3.834 0 50 CHAA Cc1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c(Cl)c1 20167970 MBDOBPOTRVDBQP-ZIAGYGMSSA-N 297.826 3.527 0 50 CHAA O=C(O)/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 33373878 IZKCKOPHMWHBHR-UPHRSURJSA-N 284.155 3.822 0 50 CHAA O[C@H](c1ccc(F)cc1)c1cccc(Br)c1 37465025 YBUFCLFBGOTIMD-CYBMUJFWSA-N 281.124 3.670 0 50 CHAA in-vitro OC1(C2(O)CCCCCCC2)CCCCCCC1 39218492 JBSBTNORMYKPMS-UHFFFAOYSA-N 254.414 3.937 0 50 CHAA Cc1cc([C@H]2CCCN2C(=O)Nc2cccc(C)c2C)on1 47322186 NCDAZRNXQWNMQF-OAHLLOKOSA-N 299.374 3.969 0 50 CHAA C[C@H](c1ccc(-c2cnc3ccccc3n2)cc1)N(C)C 65406193 JWUCVQIGGJUVOO-CYBMUJFWSA-N 277.371 3.919 0 50 CHAA O=[S@@](Cc1ccccc1)c1cccc2cccnc12 71765918 DLYMKPQNSHPXNO-LJQANCHMSA-N 267.353 3.543 0 50 CHAA CC(=O)c1ccc(F)c(CCOCc2ccccc2)c1 82092887 CSVZVWYPXVWGPC-UHFFFAOYSA-N 272.319 3.788 0 50 CHAA CC(C)(NC(=O)OCc1ccccc1)c1ccc(F)cc1 95217953 ADSNFANCPXTXQJ-UHFFFAOYSA-N 287.334 3.987 0 50 CHAA Cc1ccc2ccccc2c1NC(=O)NC[C@H]1CCCOC1 95507491 RCDGHKDPQSTRFJ-CQSZACIVSA-N 298.386 3.696 0 50 CHAA CCN(CC)CC(=O)n1c2ccccc2c2ccccc21 96026545 GGNAPKNZTUFGMV-UHFFFAOYSA-N 280.371 3.777 0 50 CHAA O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1c(Cl)cccc1Cl 101964281 OTDGJRIHNWDMMQ-AUTRQRHGSA-N 284.186 3.912 0 50 CHAA CC[C@H](C)c1cc(C(=O)N2CCC[C@@H]2C2CCCC2)on1 152025016 JTDCSXKRLMFPCK-SWLSCSKDSA-N 290.407 3.983 0 50 CHAA COC[C@H](C)CN(C)Cc1csc2ccccc12 178030189 RSFQRLXZHDCGTJ-GFCCVEGCSA-N 263.406 3.616 0 50 CHAA Cc1cc([C@@H]2CCCCN2Cc2cc(C3CC3)on2)no1 244763913 OXTMQXKBDLVMPK-HNNXBMFYSA-N 287.363 3.576 0 50 CHAA O=S1(=O)CCC[C@@H](CSCC2CCCCCC2)C1 253415818 BXUOYRSZCXQIAE-AWEZNQCLSA-N 290.494 3.515 0 50 CHAA Clc1ccc(OCc2nc([C@H]3CCOC3)cs2)cc1 273917722 QALQYVHHQRAUCG-JTQLQIEISA-N 295.791 3.879 0 50 CHAA CN(C[C@H]1CCCO1)c1ccnc2ccc(Cl)cc12 301498228 CDKVYNMHSYNZJO-GFCCVEGCSA-N 276.767 3.503 0 50 CHAA Cc1nc2ncnn2c(Nc2ccc(C(C)C)cc2)c1C 301534603 IQAYVPWYUNMMTJ-UHFFFAOYSA-N 281.363 3.608 0 50 CHAA C[C@H]1CC/C(=C/c2nc([C@@H]3COc4ccccc4O3)no2)C1 333059266 AWYJMQVUBLBJCG-YSAQHLAJSA-N 298.342 3.786 0 50 CHAA C/C=C/C=C/C(=O)N1CCn2cccc2[C@H]1c1ccccc1 365550660 VVKCZLVLYXRTGD-CAMCBGCKSA-N 292.382 3.552 0 50 CHAA O=C(NCc1nsc2ccccc12)c1ccoc1C1CC1 585126658 FISFUPMJZPPRBN-UHFFFAOYSA-N 298.367 3.697 0 50 CHAA CCC[C@@H](Nc1ncc(C)c(N(C)C)n1)c1cccs1 1704354018 RDAQLICNNGUHDX-GFCCVEGCSA-N 290.436 3.866 0 50 CHAA COc1nc2ccccc2cc1-c1cccc2ccnn12 1875250210 GKTFDWBCKXMQGP-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA COc1ccccc1CC(=O)Nc1c(C)cc(C)cc1C 30387 PQETWIZXQIGLJL-UHFFFAOYSA-N 283.371 3.802 0 50 CHAA Cc1ccc(OC(=O)CCc2ccccc2)cc1C 149054 NXEBGMVPVMMZCE-UHFFFAOYSA-N 254.329 3.842 0 50 CHAA Cc1ccccc1-c1nc2sc(C)c(C)c2c(=O)o1 314372 JRTBODMKJIMMOP-UHFFFAOYSA-N 271.341 3.842 0 50 CHAA Cc1ccccc1O[C@H](C)C(=O)N1CCCc2ccccc21 1064724 SSJJZMPCQNXTRL-OAHLLOKOSA-N 295.382 3.742 0 50 CHAA O=Cc1ccccc1OCCCCOc1ccccc1C=O 2170653 WNEFNKQASOEBOX-UHFFFAOYSA-N 298.338 3.550 0 50 CHAA COc1cccc2c(=O)c(C/C=C(/C)Cl)c(C)[nH]c12 2349909 HZEDDZHFSQFBGP-CLFYSBASSA-N 277.751 3.530 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 3875364 QGXBDMJGAMFCBF-BNSUEQOYSA-N 290.447 3.959 0 50 CHAA endogenous,in-man NC(c1ccccc1)(c1ccccc1)c1ccccc1 4283529 BZVJOYBTLHNRDW-UHFFFAOYSA-N 259.352 3.937 0 50 CHAA in-vivo C[C@@H](CCN(C)C)Nc1ccnc2cc(Cl)ccc12 6175381 ZPMJAVPQXGHUIK-NSHDSACASA-N 277.799 3.640 0 50 CHAA Cc1cccc(-c2noc(-c3cccc(F)c3)n2)c1 6729375 OXBOBQXVXMKASH-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA Cc1ccc([C@H](C)NC(=O)COc2ccccc2)c(C)c1 6741092 QEVORCJAYPNYBB-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA CC(C)(C)OC(=O)Nc1csc(Br)c1 34742615 XYKJEMNFRNXVIG-UHFFFAOYSA-N 278.171 3.858 0 50 CHAA O=Cc1ccc(Br)cc1OCCC(F)(F)F 131671837 ZUOALKRYLSJNRW-UHFFFAOYSA-N 297.070 3.593 0 50 CHAA Cc1ccccc1CC[C@H](C(=O)O)c1ccccc1 134176997 IZFSNBYITMFEKH-INIZCTEOSA-N 254.329 3.796 0 50 CHAA Cc1nn(C)cc1-c1ccc([C@@H](C)N2CCCC2)cc1 426484431 KFCFIRSQCGYXGT-CQSZACIVSA-N 269.392 3.552 0 50 CHAA CC(=O)N[C@H](C)c1ccc(-c2cscc2C)cc1 426652177 YTJVLNDPKIFPDH-LLVKDONJSA-N 259.374 3.921 0 50 CHAA CC(C)c1ccc(C(=O)NC2CCC(C)(C)CC2)nc1 622390321 WIEZBJRGFGTBKY-UHFFFAOYSA-N 274.408 3.904 0 50 CHAA CCn1c(=O)n(CC)c2c(Cl)c(Cl)c(Cl)cc21 669371100 WPZXNQMCVFOCLG-UHFFFAOYSA-N 293.581 3.803 0 50 CHAA C=CC(=O)N[C@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875366772 UBZBWSCGRLQBQP-OLZOCXBDSA-N 283.293 3.644 0 50 CHAA Cc1cccc(-c2nc(CN3C[C@H]4C[C@@]4(C)C3)c(C)o2)c1 1772818023 LSAMYSPZVBWBGW-QAPCUYQASA-N 282.387 3.800 0 50 CHAA C[C@@H]1CC[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19608936 JZMSNXHBFBQKRJ-HNTCUJBNSA-N 284.447 3.506 0 50 CHAA C[C@H](N)c1ccc2cc(Br)ccc2c1 163279868 ULQUJKPUWDEUTB-QMMMGPOBSA-N 250.139 3.622 0 50 CHAA CCCn1c([C@@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 4910684 RGYWMSGNNNCCKW-CYBMUJFWSA-N 299.418 3.561 0 50 CHAA Cc1nc(CC2CC2)oc1C(=O)N[C@@H](C)C1CCCCC1 252503239 UZWDZWNMDIWNGS-NSHDSACASA-N 290.407 3.634 0 50 CHAA COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1 2019269 AMVYOVYGIJXTQB-UHFFFAOYSA-N 286.331 3.581 0 50 CHAA in-vitro C1=C(c2ccc(OCc3ccccc3)cc2)CCNC1 19399986 CCWCFKPGSZQLMX-UHFFFAOYSA-N 265.356 3.642 0 50 CHAA in-vitro Cc1cc(O)cc(NC(=O)[C@H](CC(C)C)C(C)C)c1 1875271296 XKONEYXXEMTNQO-OAHLLOKOSA-N 263.381 3.957 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1681705121 WIUSNFLAFQBYAN-HNKHHVNMSA-N 278.440 3.833 0 50 CHAA O=C(Nc1ccc(O)cc1)c1cccc2ccccc12 362215 GQSAPPJXLYBOOV-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA Nc1cncnc1SCCc1ccc2ccccc2c1 2325854966 BMPIPXCBPHUZFQ-UHFFFAOYSA-N 281.384 3.547 0 50 CHAA Fc1cncc(Cl)c1Oc1ccc(-c2nnco2)cc1 2325855101 HYIADQVBWFDUCH-UHFFFAOYSA-N 291.669 3.716 0 50 CHAA O=C1CS[C@@H](c2cccnc2)N1c1ccc(Cl)cc1 99420 BMJBELLWVIGIMS-AWEZNQCLSA-N 290.775 3.514 0 50 CHAA Cc1ccc2cccc(OC(=O)c3ccccc3)c2n1 310539 MGWVENWANVOZBU-UHFFFAOYSA-N 263.296 3.762 0 50 CHAA COc1ccc(-c2nc3ccccc3cc2O)cc1 392245 LQXGLEIJLFJYBE-UHFFFAOYSA-N 251.285 3.616 0 50 CHAA C[C@@H]1CCCC[C@H]1OC(=O)Nc1ccc(F)cc1 398232 IEXKJDWCPMMFHZ-ZWNOBZJWSA-N 251.301 3.953 0 50 CHAA O=C(CCCc1ccccc1)NCc1ccccc1Cl 458252 QVLXISZNYUCCCP-UHFFFAOYSA-N 287.790 3.979 0 50 CHAA Cc1cc(F)c(F)c(C(=O)NCc2ccccc2)c1Cl 1117022 ZKEOWLQHIBRDEQ-UHFFFAOYSA-N 295.716 3.857 0 50 CHAA CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl 2493723 CFODOAVIOMAZJY-UHFFFAOYSA-N 290.190 3.677 0 50 CHAA CCC(=O)Nc1cc(C(=O)OCc2ccccc2)ccc1C 2823796 GHZNVYIPXOBGJT-UHFFFAOYSA-N 297.354 3.701 0 50 CHAA CN(C)CCCOc1ccc2ccccc2c1Cl 4870178 XLLFMCBDPVPDGU-UHFFFAOYSA-N 263.768 3.824 0 50 CHAA SC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1 4890596 NYYCNKZZWVEVIR-UHFFFAOYSA-N 264.781 3.741 0 50 CHAA COc1cccc([C@@H](C)NC(=O)c2cccc(Cl)c2)c1 6731318 MVCITPZENIGUDJ-LLVKDONJSA-N 289.762 3.840 0 50 CHAA CC(C)c1nc(-c2ncoc2C(C)C)n(-c2ccccn2)n1 65528540 BCNKBWWOHOKKNC-UHFFFAOYSA-N 297.362 3.564 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)cn2c(C)cc(C)nc12 168991 AROQIPUWZFGQRH-UHFFFAOYSA-N 294.354 3.795 0 50 CHAA CCC[C@@]1(c2cccc(OC)c2)CCN(CC2CC2)C1 44124852 PIYFGKXCUDCMSV-GOSISDBHSA-N 273.420 3.849 0 50 CHAA Cc1cc(F)ccc1NC(=O)NCCCC[C@@H]1CCCO1 96162129 LMAAYSKZVKAXMM-CQSZACIVSA-N 294.370 3.605 0 50 CHAA CCCC(=O)c1c(O)cc(C)c(Br)c1C 232913045 YPBIIINZRMVABQ-UHFFFAOYSA-N 271.154 3.754 0 50 CHAA CC[C@@H](c1ccccn1)N(C)Cc1cc(C(C)C)on1 252509484 YOPNVNYZWBDXAT-HNNXBMFYSA-N 273.380 3.776 0 50 CHAA C=CC(=O)N(Cc1cnc(C2CC2)o1)Cc1ccccc1C 1875376517 ZNSBCKAMSGXYHZ-UHFFFAOYSA-N 296.370 3.575 0 50 CHAA O=C(Nc1cncc(Cl)c1)C1C2CC3CC(C2)CC1C3 1875317225 SIKCHUGQUHWWSX-UHFFFAOYSA-N 290.794 3.746 0 50 CHAA Oc1cccc(CN[C@@H]2CCC[C@H]2c2ccccc2)c1F 1875318145 NMUDMYNDWVTKQI-JKSUJKDBSA-N 285.362 3.957 0 50 CHAA Fc1ccc(CC2(NCc3ccccc3)CC2)cc1 408525917 OPJOVCZNKDSDMV-UHFFFAOYSA-N 255.336 3.691 0 50 CHAA C[C@@H]1CCCN(Cc2cc(N3CCC[C@@H](C)C3)ccn2)C1 222020994 ZTKMJXOZSKARBH-HZPDHXFCSA-N 287.451 3.550 0 50 CHAA Cc1c([C@H](NCc2cn(C)cn2)C(C)C)oc2ccccc12 585083804 RBXOXDHRDOHUPK-QGZVFWFLSA-N 297.402 3.962 0 50 CHAA CCOC(OCC)c1ccccc1Br 403391 APDGYQVYBWGBSD-UHFFFAOYSA-N 259.143 3.521 0 50 CHAA in-vitro Oc1ccc(-c2c(C(F)(F)F)nc3ccccn23)cc1 1772805318 KIFFELOETCRTOP-UHFFFAOYSA-N 278.233 3.726 0 50 CHAA Cc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)c1 16578119 BAMKLPQVOPMVDX-LBPRGKRZSA-N 267.328 3.571 0 50 CHAA CCc1ccc(NC(=O)[C@@]23CC[C@@H](C2)C(C)(C)C3=O)cc1 352971 ZFBPDCMVHFIDKD-UGSOOPFHSA-N 285.387 3.583 0 50 CHAA COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC 3105981 ZHAOAOADOMXAJV-UHFFFAOYSA-N 299.370 3.881 0 50 CHAA CCc1ccc([C@H](C)N[C@@H](C)[C@H]2CCCOC2)cc1 252512923 WTRTZUAMIRKDFU-ZQIUZPCESA-N 261.409 3.715 0 50 CHAA Cc1ncc(-c2cncc3ccccc23)c(C2CC2)n1 2325855500 CWUXGNKJFSOMHE-UHFFFAOYSA-N 261.328 3.878 0 50 CHAA CC1(C)OCc2cc(-c3ccc4oc(=N)[nH]c4c3)ccc21 2325866269 GBHBEYFYTASXOM-UHFFFAOYSA-N 280.327 3.673 0 50 CHAA O=c1c2oc3ccccc3c2cnn1[C@H]1C[C@H]2CC[C@H]1C2 899353721 XFYCWNDEFPHWSX-MJVIPROJSA-N 280.327 3.504 0 50 CHAA Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)no1 175126 SOBOOVWVWQROCF-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA COc1ccc(CN2CCCCCC2)cc1Br 239444 DDNRJKJHZMTOHY-UHFFFAOYSA-N 298.224 3.834 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)/C=C/c2ccccc2Cl)C1 456687 FGHSJDKLSWBRLF-FVWNJDPFSA-N 277.795 3.858 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2)cc1C 462979 BXIKMDOURROOHP-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA Cc1ccc(C)c(CN2CCN(c3ccccc3C)CC2)c1 1227136 HEZYRHAHNXFXCA-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA O=C1c2ccccc2OC[C@]12C[C@@H]2c1ccccc1F 4060876 CYKIHQSGMPJTDU-DYVFJYSZSA-N 268.287 3.575 0 50 CHAA CO[C@@H]1CCCC[C@H]1N[C@@H]1CCCc2ccccc21 4133238 CRUFBTYGTDNZMU-BRWVUGGUSA-N 259.393 3.611 0 50 CHAA COc1ccccc1OCCOc1cccc(C)c1C 4701997 GJXMPKSAGQOTLI-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA CCN(C(=O)c1ccccc1F)c1cccc(C)c1 4821447 GHVWFBDKKHYOBV-UHFFFAOYSA-N 257.308 3.801 0 50 CHAA O=C(NCc1cccnc1)c1cccc2c(Cl)cccc12 4842330 OEWYNGKYEDBGGI-UHFFFAOYSA-N 296.757 3.818 0 50 CHAA CCc1cc2c(NCc3ccccn3)nc(C)nc2s1 4934858 RAZKCGHEASFYHQ-UHFFFAOYSA-N 284.388 3.569 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2C(=O)C[C@@]2(C)CCC[C@H]12 5276525 SPJUEQDDFYWVQF-LHGYKDIASA-N 290.447 3.959 0 50 CHAA O=C(O)c1ccc(OCc2ccc(Cl)cc2)cc1 5996927 WRELJNMKLNHYCU-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA CNC(=S)Nc1cc2oc3ccccc3c2cc1OC 6319963 JNVPQRBYDONCFS-UHFFFAOYSA-N 286.356 3.511 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccc(C)cc2C)c1 6714934 NEFDOSIQSJQPEB-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA CCOc1ccccc1NC(=O)c1cc(F)cc(F)c1 7310557 CZLNPVAWOJJTAV-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccc2ccccc2c1 7940853 FCWBZFXQSZHWCQ-UHFFFAOYSA-N 280.327 3.951 0 50 CHAA CNC(=O)C[C@H](c1ccccc1)c1cccc(Cl)c1 12058285 BTNRMZWKOOXFND-OAHLLOKOSA-N 273.763 3.608 0 50 CHAA C[C@@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1 12228605 UIAPUMMNWHJDPP-LLVKDONJSA-N 291.782 3.622 0 50 CHAA CC(C)c1cccc(C(C)C)c1OCCN1CCOCC1 19637874 NDTNJULLLQXYPM-UHFFFAOYSA-N 291.435 3.644 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3ccsc3)CC2)c1 23282203 RQWZDJWWBYJQTC-UHFFFAOYSA-N 286.444 3.687 0 50 CHAA COc1ccc(Nc2nccc(-c3ccsc3)n2)cc1 26650037 MDRTZEABHFJTDX-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA CCOC(=O)c1cc2cc(Cl)cc(C)c2nc1C 32099554 RHNLYNLLYLFJSZ-UHFFFAOYSA-N 263.724 3.682 0 50 CHAA CCCc1cc(C(=O)N(CCC)Cc2ccsc2)no1 77354492 HYWJDBRNAUBPBV-UHFFFAOYSA-N 292.404 3.741 0 50 CHAA Cn1cccc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1 77406367 NZQMRVBKDNKKRA-OAHLLOKOSA-N 286.350 3.532 0 50 CHAA C[C@H](Nc1nccc(-c2cccnc2)n1)c1cccs1 96152064 TYJQPCTWBGEWQC-NSHDSACASA-N 282.372 3.773 0 50 CHAA Cc1cc(COc2ccc(C(=O)O)cc2)c2ccccc2n1 116376128 HZDDOASQIVIDKZ-UHFFFAOYSA-N 293.322 3.820 0 50 CHAA C[C@@H]1CC[C@H](c2nc(Cc3ccc(Cl)cc3)no2)O1 129369495 RKAMCZGOQPNLMR-BXKDBHETSA-N 278.739 3.554 0 50 CHAA O=Cc1ccc(Cl)c(Br)c1Cl 140243595 BLAPYROPARINOZ-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA C[C@H](NCc1ccc(OC(C)(C)C)nc1)c1ccoc1 181344665 ONCJHKOEGFZLCJ-LBPRGKRZSA-N 274.364 3.703 0 50 CHAA CC(C)(C)Oc1ccccc1NCC[C@H]1CCCO1 189650579 SBNZHIUQKOMBPG-CYBMUJFWSA-N 263.381 3.845 0 50 CHAA Cc1cc(CN(C)CC[C@H](C)c2ccc(C)o2)on1 216245443 HGCITQINHLDGLP-NSHDSACASA-N 262.353 3.510 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@@H]2C[C@H]2C2CC2)o1 299746879 BNERKZPRJDEXLZ-RVMXOQNASA-N 276.380 3.502 0 50 CHAA CC(C)n1cncc1CN[C@H]1CC(C)(C)Oc2ccccc21 424157025 QHSRSEMEUSDDNG-INIZCTEOSA-N 299.418 3.856 0 50 CHAA CC1(C)CN(c2nccs2)C[C@H]1c1ccccc1 426498776 VRLMOXYTWCWIAZ-ZDUSSCGKSA-N 258.390 3.773 0 50 CHAA CN1CC[C@@H](n2ccnc2-c2ccc(C(C)(C)C)cc2)C1 1857731280 NTBBPYGFZNOSSR-MRXNPFEDSA-N 283.419 3.724 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(-c3ccon3)cc2)o1 1875309353 KTRASUPWBZJDCG-UHFFFAOYSA-N 282.299 3.749 0 50 CHAA CCc1nc(COC(=O)[C@H]2C[C@H]3C=CC[C@H](C3)C2)cs1 1875333487 XMDYRLVHXMNCMH-XQQFMLRXSA-N 291.416 3.741 0 50 CHAA Cn1c(Oc2ccccc2)c(C=O)c2ccccc21 168724 QGCSITWXJMWQDS-UHFFFAOYSA-N 251.285 3.783 0 50 CHAA O=C(O)C[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 395747 OZWWBBUADNEKHF-CQSZACIVSA-N 288.730 3.781 0 50 CHAA Cc1c(C(=O)NCCc2ccccc2)oc2ccccc12 459170 JVCPSZQKSNVHKC-UHFFFAOYSA-N 279.339 3.714 0 50 CHAA Cc1cccc(OCCCC(=O)Nc2ccc(F)cc2)c1 1775861 WCPJLXXELHBUMZ-UHFFFAOYSA-N 287.334 3.932 0 50 CHAA CC(C)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1 2548226 ZWLAXLXECFRUPM-LJQANCHMSA-N 283.415 3.706 0 50 CHAA Cc1ccc(N)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 4629081 OMRYCFAZVJLDTJ-UHFFFAOYSA-N 284.403 3.732 0 50 CHAA O=C(O)c1ccc(CSc2nncc3ccccc23)cc1 6829915 OHXQEZHOXRQQFE-UHFFFAOYSA-N 296.351 3.620 0 50 CHAA CC[C@@H](C(=O)Nc1cc(C)cc(C)n1)c1ccccc1 8337182 YVNNLOFVWUZMSK-OAHLLOKOSA-N 268.360 3.831 0 50 CHAA CC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1 11907521 LKSONUJUCFCGFM-UHFFFAOYSA-N 259.374 3.841 0 50 CHAA CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21 12370488 CAQGDWLRIQCXSP-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc2ccccc2c1 22078276 RUZOSVXUXMDZIJ-KXBFYZLASA-N 280.415 3.508 0 50 CHAA O=C(O)c1sc(-c2ccncc2)nc1-c1ccccc1 41581432 XIUFXYLUJWNFRF-UHFFFAOYSA-N 282.324 3.570 0 50 CHAA C[C@]12CCC3(C=C1CCC[C@H]2CO)SCCS3 71786881 ROCQXWJAMOOLSL-STQMWFEESA-N 270.463 3.682 0 50 CHAA c1cncc(CN2CCCC[C@@H]2c2nc3ccccc3[nH]2)c1 97243651 OOWDHXAPEUPKFM-QGZVFWFLSA-N 292.386 3.685 0 50 CHAA CC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 170615172 JAKKIHZDBWEEKS-CQSZACIVSA-N 288.734 3.631 0 50 CHAA CO[C@@H](C(=O)Nc1cccc(C(F)F)c1)c1ccccc1 183721203 BLNGXNONGHQULL-CQSZACIVSA-N 291.297 3.950 0 50 CHAA CC[C@@H]1CCC[C@@H](CNc2ccc(C(=O)NC)cc2)C1 225511861 XRNHNXSTUVYKRM-ZIAGYGMSSA-N 274.408 3.675 0 50 CHAA c1ccc2c(c1)CC(CN[C@@H]1CCOc3ccccc31)C2 225545168 HUHYTOMURBQNOR-GOSISDBHSA-N 279.383 3.515 0 50 CHAA Cc1cc([C@@H]2CCCCN2CCCc2cccnc2)no1 243956765 CDPQHBAYBNQDPO-KRWDZBQOSA-N 285.391 3.538 0 50 CHAA CCOC(=O)c1cc(Cl)c(Cl)cc1OC(F)F 263623771 KPDSEUYAPKVRCZ-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA C[C@H](CC(C)(C)c1ccccc1)Nc1cnccn1 301131035 UQQUMEIGQRAWCG-CYBMUJFWSA-N 255.365 3.645 0 50 CHAA Cn1nccc1-c1ccc(F)cc1OCC1CCCC1 478876400 QEMCVHUBRIMDJV-UHFFFAOYSA-N 274.339 3.795 0 50 CHAA Cc1nc(-c2ccc(C(=O)N3CCC[C@@H]4C[C@@H]43)cc2)cs1 585082273 VDFHEHADOPCIIA-ZBFHGGJFSA-N 298.411 3.743 0 50 CHAA CCc1ccccc1CC(=O)NC(C1CCC1)C1CCC1 622598397 UJZBHNPRKRWTLM-UHFFFAOYSA-N 285.431 3.877 0 50 CHAA O=C(c1cc[nH]c1)N1CCCC[C@@H]1CCc1cccs1 952870275 VBPMMCPKIVVWKW-CQSZACIVSA-N 288.416 3.704 0 50 CHAA CC(C)(C)c1ccc(C(=O)Cc2ccccc2)nc1 1772717631 RZBXRKXMBZISIS-UHFFFAOYSA-N 253.345 3.805 0 50 CHAA CCN1CCC[C@H](n2ccnc2-c2ccc(OC)c(C)c2)C1 1857678721 MARISSYDRMHCQM-INIZCTEOSA-N 299.418 3.524 0 50 CHAA Fc1cc(OC[C@H]2C[N@]2C2CCC2)cc(-c2cccnc2)c1 1875380126 GBTCBHZPPNMGBM-DYESRHJHSA-N 298.361 3.503 0 50 CHAA CCN(Cc1ccccc1)C(=O)[C@@H](C)Oc1ccccc1 30564 BZIHXDIDMJTSTP-OAHLLOKOSA-N 283.371 3.503 0 50 CHAA CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1 43089 PWBXCAUFJPXZFV-UHFFFAOYSA-N 266.296 3.859 0 50 CHAA biogenic Cc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1 188993 UMALXHRJLXCILE-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA CCN(CC)Cc1ccccc1[C@H](O)c1ccccc1 228511 TVVQMHPFHACSJP-GOSISDBHSA-N 269.388 3.610 0 50 CHAA Cc1cc(OCC(=O)N2CCC(C)CC2)cc(C)c1Cl 318871 QETNNYBLPJXBQS-UHFFFAOYSA-N 295.810 3.594 0 50 CHAA COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1 372702 SZMZDGRRUAMHNH-UHFFFAOYSA-N 287.384 3.978 0 50 CHAA CCN(CC)Cc1ccccc1[C@@H](O)c1ccccc1 439292 TVVQMHPFHACSJP-SFHVURJKSA-N 269.388 3.610 0 50 CHAA COc1ccc(C(=O)c2ccc(OCC(C)C)cc2)cc1 1508210 KKUJFYXBMCNBAX-UHFFFAOYSA-N 284.355 3.961 0 50 CHAA Cc1ccc2c(CC(=O)Nc3nccs3)coc2c1C 7654627 YKUPLNSYIOVCLX-UHFFFAOYSA-N 286.356 3.687 0 50 CHAA CCCN(Cc1cccnc1)C(=O)c1sccc1C 55282482 BDWJQXBNLAXAFF-UHFFFAOYSA-N 274.389 3.504 0 50 CHAA CC(=O)c1ccccc1-c1ccccc1C(=O)NC(C)C 67908063 KPPYCFOVNMHHHA-UHFFFAOYSA-N 281.355 3.694 0 50 CHAA COc1ccccc1-c1noc([C@H](C)N[C@@H]2C=CCCC2)n1 253431115 TZYTXXYUILMGCZ-QWHCGFSZSA-N 299.374 3.505 0 50 CHAA c1ccc2c(c1)c1ccccc1n2CN1CCCC1 32599532 WKINPTMLCGBWCM-UHFFFAOYSA-N 250.345 3.848 0 50 CHAA Brc1ccc2c(Br)cncc2c1 137698075 BECTWGZDTRBAKT-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA Fc1cc(-c2cc(C3CC3)ncn2)c2ncccc2c1 426652001 NTJNLXDRWTXGCE-UHFFFAOYSA-N 265.291 3.708 0 50 CHAA C[C@@H]1CCCN(C(=O)Cc2cccnc2)c2ccccc21 183169388 ROZNKSNPCUSUBB-CQSZACIVSA-N 280.371 3.555 0 50 CHAA Cc1ccc2c(Cl)nccc2c1Br 64033964 FUUICJNIZASIEL-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro O=C(O)c1ccc(-c2cccc(F)c2)cc1Cl 47207046 RFGKDSXGCSFKAP-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro NCCCCCOc1cccc(OCc2ccccc2)c1 96027288 IZNNFVMOEKPIPS-UHFFFAOYSA-N 285.387 3.773 0 50 CHAA CCn1cncc1CN(C)C[C@@]1(c2ccccc2)CC1(C)C 1529111952 CEFZOXIMLKDPPO-LJQANCHMSA-N 297.446 3.703 0 50 CHAA CC(C)c1nc(CN(C)Cc2ccncc2Cl)cs1 215427107 TWPGPZYLBNDMGG-UHFFFAOYSA-N 295.839 3.947 0 50 CHAA Cc1nccc(-c2ccccc2)c1C(=O)N1C[C@H]2C[C@@]2(C)C1 1772819457 UNMJBOLBOYOENI-BEFAXECRSA-N 292.382 3.539 0 50 CHAA Oc1ncnc2sc3c(c12)CC[C@@H](c1ccccc1)C3 1772491085 FQYMVGUWJQHUNZ-LLVKDONJSA-N 282.368 3.669 0 50 CHAA CCc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 5262273 JOEPMXOKTKRYBM-UHFFFAOYSA-N 289.400 3.667 0 50 CHAA COc1ccccc1O[C@@H](C)c1nc2ccccc2[nH]1 15833605 VNVXNSFENOGUGO-NSHDSACASA-N 268.316 3.712 0 50 CHAA CCC[C@@H](C)NC(=O)/C=C/c1ccc(Cl)cc1 2827725 QPKPIAOXHIEJBE-PFEDMVJOSA-N 251.757 3.658 0 50 CHAA Brc1cnc(Br)c2ccccc12 331134 KXAHDPKQOFASEB-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro CCC1(CNC(=O)N[C@H]2CCCc3sccc32)CC1 163277191 GWWOCARKUKPLLJ-LBPRGKRZSA-N 278.421 3.615 0 50 CHAA Cc1cccc(NC(=O)c2cc(Cl)ccc2Cl)n1 67858 RCTXDCXWRZDYDE-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA C[C@H]1C[C@H](C)CN(C2CCN(Cc3ccccc3)CC2)C1 280035 ZMHMHLQVGOVBPL-IRXDYDNUSA-N 286.463 3.629 0 50 CHAA COc1ccc(-c2nc(-c3ccccc3C)no2)cc1OC 296029 PNYLRIADMRWMQM-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA Cc1ccc(NC(=O)c2ccc3c4c(cccc24)CC3)nc1 311066 BAZQSMWZEZWHCF-UHFFFAOYSA-N 288.350 3.894 0 50 CHAA Cc1ccccc1C(=O)NCc1ccccc1Cl 395848 UGNVOIFAWZQQSC-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA Cc1c(F)cccc1NC(=O)NC1CCCCC1 620361 HIDGMMNACUQBOZ-UHFFFAOYSA-N 250.317 3.588 0 50 CHAA CC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1 621070 VIZQRBBDKZBTNE-OAHLLOKOSA-N 283.327 3.517 0 50 CHAA Cc1ccc(OCCCCN2CCCCC2)c(C)c1 2494082 RJCMIWCXHFWJDN-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA CN(C)CCCCOc1ccc(Cl)cc1Cl 2823220 XZLKPAYWXFDMMN-UHFFFAOYSA-N 262.180 3.714 0 50 CHAA COc1ccc([C@@]2(C)NN=C(c3ccccc3)S2)cc1 2914371 XATCDPFTAYKUSH-INIZCTEOSA-N 284.384 3.566 0 50 CHAA Cc1nc(C)n(C(=O)N(c2ccccc2)c2ccccc2)n1 4196864 XSMRLKCJBGUGPO-UHFFFAOYSA-N 292.342 3.701 0 50 CHAA C[C@@]1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl 4652621 HIXMCRHKCSDPDK-LBPRGKRZSA-N 278.223 3.799 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc(Cl)cc2)C1 4905275 NTXRYRBIMQWPOT-IURQOMBCSA-N 277.795 3.858 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)OCO3)cc1 6699897 ZPTXJZYVANWYBU-LBPRGKRZSA-N 298.342 3.606 0 50 CHAA Cc1nc2ccc(Cl)cc2c(O)c1CN1CCCCC1 8700893 WKAMLFYIPWORRV-UHFFFAOYSA-N 290.794 3.888 0 50 CHAA CCCCSc1nnc(C)n1-c1ccc(F)cc1 16276324 PFHOWMQTABKSSJ-UHFFFAOYSA-N 265.357 3.607 0 50 CHAA CCn1nccc1[C@H]1CCCN1C(=O)Nc1cccc(C)c1 21791837 PNODLFAMMDKSTE-OAHLLOKOSA-N 298.390 3.580 0 50 CHAA c1ccc(COc2ccc(CN3CCCC3)cc2)cc1 23282068 KFYNBJXDHCHISD-UHFFFAOYSA-N 267.372 3.861 0 50 CHAA CC[C@@H](C)N(Cc1nc(C)ccc1O)C1CCCC1 55270203 ARXKJOXNHINAGM-CYBMUJFWSA-N 262.397 3.639 0 50 CHAA CCNC(=O)Cc1ccc(-c2cnc3ccccc3c2)cc1 65382833 BNBAAJKUARTPNH-UHFFFAOYSA-N 290.366 3.580 0 50 CHAA O=C(C[C@H]1CCc2ccccc21)NCc1ccccc1F 91829219 HMHCLFQEWXRCSC-CQSZACIVSA-N 283.346 3.562 0 50 CHAA O=C(c1ccc([C@@H]2CCCO2)s1)N1Cc2ccccc2C1 91964539 YJLBXVWFCBRGEV-AWEZNQCLSA-N 299.395 3.756 0 50 CHAA CCCCn1nc(C)nc1[C@H](C)Oc1cccc(OC)c1 96160400 PFZGYUJVYPQCMN-LBPRGKRZSA-N 289.379 3.535 0 50 CHAA COC(=O)c1cccc(-c2ccc(OC)cc2C)c1C 97757007 XBSBCGYUXXZEFJ-UHFFFAOYSA-N 270.328 3.766 0 50 CHAA Cc1ccc([C@@]23C[C@@H]4C[C@@H](C[C@@](C(=O)O)(C4)C2)C3)cc1 100260552 UWPMIBVQZDSYNA-PURYLZLUSA-N 270.372 3.918 0 50 CHAA COc1ccc([C@@H](C)N(C)Cc2cnc(C(C)C)nc2)cc1 101279838 UTLHPRMEPPWFSY-CQSZACIVSA-N 299.418 3.802 0 50 CHAA C[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 124085524 BXPLVMYBFSKQHM-ASHKBJFXSA-N 291.341 3.696 0 50 CHAA CCCC[C@@H](NCc1csc(NC(C)=O)n1)C1CCC1 184884826 HMIIJEWBLRNTAU-CQSZACIVSA-N 295.452 3.550 0 50 CHAA CCC[C@H]1C[C@H]1NC(=O)c1oc2ccccc2c1C 225431536 WOZNEIYPNKWGEO-WCQYABFASA-N 257.333 3.660 0 50 CHAA CC[C@H](c1ccccn1)N(C)Cc1nc2ccc(C)cc2[nH]1 244718792 LQWPIMMLAYZDGJ-QGZVFWFLSA-N 294.402 3.849 0 50 CHAA O=C(NC1CCCCC1)c1cc(F)cc(Cl)c1 261494083 PLYYZEBRHXCRPH-UHFFFAOYSA-N 255.720 3.542 0 50 CHAA Cc1cc(C(F)(F)F)cc(-c2ccccc2CO)n1 426397357 HVCJTCYFAXDVGJ-UHFFFAOYSA-N 267.250 3.568 0 50 CHAA Cc1cccc2c(-c3nc(C(C)(C)C)n[nH]3)c[nH]c12 426580955 KHUUSBMJHZTIIE-UHFFFAOYSA-N 254.337 3.559 0 50 CHAA c1ccc(O[C@H]2CCCN(c3nc4ccccc4[nH]3)C2)cc1 685908461 PQAKOAALWFLXOD-HNNXBMFYSA-N 293.370 3.611 0 50 CHAA C[C@]12C[C@@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2 1775980516 CDUKILVDKRMEHN-VQIMIIECSA-N 294.398 3.502 0 50 CHAA C[C@@]12C[C@H]1CN(Cc1ccc(-c3ccccn3)cc1)C2 1775981265 CERKJKNPDNXCCH-WMZOPIPTSA-N 264.372 3.590 0 50 CHAA Cc1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)n[nH]1 1875266697 WVSDQCWBRJLSMK-CYBMUJFWSA-N 255.365 3.542 0 50 CHAA c1ccc(-c2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)cc1 1875380861 CFJOKFWWXGIDQE-QUCCMNQESA-N 279.383 3.827 0 50 CHAA Fc1ccc(-c2ccc3c(c2)OCC3)c2cnccc12 2325855246 OFFLXPNTBOYFKF-UHFFFAOYSA-N 265.287 3.976 0 50 CHAA O[C@H](Cn1ccnc1)c1cccc(/C=C/c2ccccc2)c1 2325879755 GQFZVOKQZPJFDL-JBVUFVISSA-N 290.366 3.787 0 50 CHAA c1cc(Nc2nccc3ncccc23)cc(-n2cccn2)c1 2356158896 DFHGKLZQPUGOFC-UHFFFAOYSA-N 287.326 3.559 0 50 CHAA Cc1cccc(C)c1NC(=O)/C=C/c1ccccc1 292942 RGVUJGWQEVQKSO-VAWYXSNFSA-N 251.329 3.955 0 50 CHAA C[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1 295649 DJKXFJPNIRNSMP-LLVKDONJSA-N 259.736 3.831 0 50 CHAA Cc1ccc(F)c(NC(=O)CCOc2ccccc2C)c1 319237 WAMMEEYMLPVBJV-UHFFFAOYSA-N 287.334 3.850 0 50 CHAA CN(C)c1nc(-c2ccc(Br)cc2)cs1 343122 ZGBHNXXBHIGQRH-UHFFFAOYSA-N 283.194 3.639 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)c(C)c1 364326 JYMPWJAUPDGTLV-CQSZACIVSA-N 269.344 3.709 0 50 CHAA CC(=O)c1sc(Nc2ccc(F)cc2)nc1C 574013 NFQOLFFPQZMWSH-UHFFFAOYSA-N 250.298 3.537 0 50 CHAA Cc1cccc(OCCCC(=O)NCCc2ccccc2)c1 1773749 WMOOSYKPXHCHQV-UHFFFAOYSA-N 297.398 3.513 0 50 CHAA CCCCOc1ccc2c(C)c(C)c(=O)oc2c1C 2215148 ABHZAOLJFGYHKJ-UHFFFAOYSA-N 260.333 3.897 0 50 CHAA FC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 2506627 PGKMVPFJFKOUDA-MRXNPFEDSA-N 255.336 3.652 0 50 CHAA CCCCN(CC)C(=O)c1ccc(SC)cc1OC 2747998 ODZMRNXQLGTVPA-UHFFFAOYSA-N 281.421 3.679 0 50 CHAA O=C(O)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 4205787 UYUNBKRWYMGAKX-UWVGGRQHSA-N 261.346 3.655 0 50 CHAA in-vitro CCOc1ccccc1CN[C@@H](C)c1ccccc1 4657445 AWBQBHNWOOPLMA-AWEZNQCLSA-N 255.361 3.936 0 50 CHAA CCCCCOc1ccc(C(=O)NCc2cccnc2)cc1 4750207 FHWMLIVFTJBEGH-UHFFFAOYSA-N 298.386 3.581 0 50 CHAA Cc1cccc(-c2cc(=O)oc(-c3cccc(F)c3)n2)c1 6234444 PHCATASEGIPLMB-UHFFFAOYSA-N 281.286 3.816 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(F)cc1 6795004 QQWDCMGTEYILPJ-GHMZBOCLSA-N 250.317 3.621 0 50 CHAA C[C@H]1CN(Cc2ccc(F)cc2F)Cc2ccccc2O1 12190774 PXPGCXJEVVXRSF-LBPRGKRZSA-N 289.325 3.748 0 50 CHAA CCN1CCN(CCC2=C(C)CCCC2(C)C)CC1 19362167 SUURWYGCKAEOGP-UHFFFAOYSA-N 264.457 3.541 0 50 CHAA CC(C)(C)[C@H]1CCC(=O)[C@H](C(=O)C#Cc2ccccc2)C1 32602649 CICOZPVPDDFBMS-HOTGVXAUSA-N 282.383 3.639 0 50 CHAA COC(=O)c1ccc(-c2cccc(OC)c2)cc1Cl 97757126 LAKMISUMLAMNPX-UHFFFAOYSA-N 276.719 3.802 0 50 CHAA C[C@H](NC(=O)c1cc2occc2[nH]1)c1ccc(F)c(F)c1 130663330 GHLDRVAQABQVGY-QMMMGPOBSA-N 290.269 3.530 0 50 CHAA COC(=O)c1ccc(NCc2ccsc2)cc1Cl 170616108 ZPULPNWEQKFGSQ-UHFFFAOYSA-N 281.764 3.800 0 50 CHAA Cc1ccc(C)c([C@H]2CCCN2C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c1 268491496 DWYWUDHEPKFYFO-VDHUWJSZSA-N 299.414 3.534 0 50 CHAA CCC[C@@H]1C=CCN1C(=O)Nc1ccc2scnc2c1 299773650 FBMCTCSVXBQNBA-GFCCVEGCSA-N 287.388 3.869 0 50 CHAA CCC[C@@H](C)NC(=O)N(C)Cc1ccc2ccccc2n1 426571655 RIRROGBMMGSKJB-CYBMUJFWSA-N 285.391 3.565 0 50 CHAA Cc1ccc(F)cc1CC(=O)Nc1ccc2c(c1)C[C@@H](C)O2 827848539 VHUHNAHAMOOFFT-GFCCVEGCSA-N 299.345 3.639 0 50 CHAA CCO[C@H](C)c1ccc(-c2ncnc3[nH]ccc23)cc1 1506403726 VKZCPSXZFFFQNO-LLVKDONJSA-N 267.332 3.722 0 50 CHAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccc(C)s1)C2 1704297677 BJIBXPIAAUKAGV-HZPDHXFCSA-N 279.449 3.838 0 50 CHAA COc1cccc(C2(CC(=O)O)CCC(F)(F)CC2)c1 1772718282 MLSFJJPPABZITI-UHFFFAOYSA-N 284.302 3.617 0 50 CHAA CCc1nccc(-c2nccn2C[C@@H]2CC[C@H]3CCC[C@H]32)n1 1857730860 AJQNMUMUCXKGBX-QLFBSQMISA-N 296.418 3.729 0 50 CHAA Cc1ccc(-c2nccn2[C@@H](C)c2ccc(O)cc2)o1 1875241283 STTUGDSJDFJENY-LBPRGKRZSA-N 268.316 3.766 0 50 CHAA COc1ccc(-c2ccc3ncsc3c2)c(OC)c1O 1875341966 QVMMYVAPZYHCJR-UHFFFAOYSA-N 287.340 3.686 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)c1ccco1 30001 BVXXTKKDTRYJNQ-UHFFFAOYSA-N 277.323 3.799 0 50 CHAA CC(C)Oc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 170955 MYAGACUQLWXZPH-UHFFFAOYSA-N 290.750 3.775 0 50 CHAA Cc1c(C=O)c2ccccc2n1CCOc1ccc(F)cc1 309073 ZETWFVWTSDPEDA-UHFFFAOYSA-N 297.329 3.980 0 50 CHAA Cc1ccc2nsnc2c1NC(=O)C1CCCCC1 309198 SYVWPVKRXHRBCU-UHFFFAOYSA-N 275.377 3.519 0 50 CHAA COCc1nc2ccccc2n1[C@H](C)c1ccccc1 617150 RSWSCPMNWHZIAX-CYBMUJFWSA-N 266.344 3.792 0 50 CHAA Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1 1054013 IVAQBRLWAHPZPQ-UHFFFAOYSA-N 274.370 3.919 0 50 CHAA aggregator CC[C@@H]1CCCCN1C(=O)C[C@H](C)c1ccccc1 1457008 HWWOCLKKOZDATO-GOEBONIOSA-N 259.393 3.971 0 50 CHAA O=C(O)C[C@H](c1ccccc1)c1cc(Cl)ccc1O 2847139 MXZMXRGCRQAVJR-GFCCVEGCSA-N 276.719 3.652 0 50 CHAA Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 3887262 UVWPRSXBMKZBBG-UHFFFAOYSA-N 291.763 3.529 0 50 CHAA CCOc1ccccc1-c1ccc2[nH]c(=O)cc(C)c2c1 67459984 FLFBLQYMLXCPRE-UHFFFAOYSA-N 279.339 3.902 0 50 CHAA Cc1csc2ncnc(Sc3ccccc3N)c12 82189 ZAHRXNPMQCLHGP-UHFFFAOYSA-N 273.386 3.733 0 50 CHAA COCC[C@@H]1CCCN(Cc2cc3ccccc3o2)C1 215289411 OXVXBFSTRALDEG-AWEZNQCLSA-N 273.376 3.681 0 50 CHAA COc1ccc2c(CCN(C(C)C)C(C)C)c[nH]c2c1 34778447 VVHSFCPALYIWMT-UHFFFAOYSA-N 274.408 3.838 0 50 CHAA in-vitro O=C(O)c1cccc(-c2nc(-c3ccc(O)cc3)cs2)c1 614539248 ISRUSBRKHSQHLW-UHFFFAOYSA-N 297.335 3.881 0 50 CHAA Cc1sc(-c2cccnc2)nc1-c1ccccc1O 84847058 YTYUMXDCQYERGG-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA C[C@@H]1c2cc(F)ccc2CCN1Cc1cc(C2CC2)on1 244817198 SVXVIVKFBGANCH-LLVKDONJSA-N 286.350 3.810 0 50 CHAA CC(C)[C@@H]1C=CCN1C(=O)Nc1ccc2c(c1)CCC2 299774466 IQTYQRUOQWDTSV-INIZCTEOSA-N 270.376 3.604 0 50 CHAA C=CC(=O)NC1(c2ccc(C(F)(F)F)cc2)CCCC1 1335287054 ITYVRDGDSDXYQY-UHFFFAOYSA-N 283.293 3.777 0 50 CHAA O=C1O[C@H](Sc2ccccc2)c2c1ccc(F)c2F 1592055779 DTDAOJTXANQOHK-CQSZACIVSA-N 278.279 3.926 0 50 CHAA COC(=O)/C=C/c1ccc(C(F)(F)F)cc1Cl 2243809 DEBTZZCLGLZGAA-HWKANZROSA-N 264.630 3.545 0 50 CHAA O[C@H]1CCC[C@@H](n2ccnc2-c2ccccc2Cl)C1 1857718046 LQCUWMVQMRFEKS-NEPJUHHUSA-N 276.767 3.680 0 50 CHAA O=C(NCc1cccs1)NC12CC3CC(CC(C3)C1)C2 5023056 KRNHXKRYXRTWKN-UHFFFAOYSA-N 290.432 3.516 0 50 CHAA C[C@H](C[C@H]1OC[C@@H](CN2CCCCC2)O1)CC(C)(C)C 13509671 HFXRXQYPTWPANL-OAGGEKHMSA-N 283.456 3.676 0 50 CHAA Cc1ccc(CNC(=O)N2CCC[C@H]2c2ccco2)cc1 15837998 VTHZHBZLWDOTNF-HNNXBMFYSA-N 284.359 3.635 0 50 CHAA CC(C)(C)NC(=O)N1CCCCC[C@H]1c1ccco1 157310877 WENUJUPGJNSKTD-LBPRGKRZSA-N 264.369 3.705 0 50 CHAA CC(C)n1cc(Cl)c(NC(=O)c2[nH]ccc2C2CC2)n1 924761675 ULKLGGQIQXKLAE-UHFFFAOYSA-N 292.770 3.575 0 50 CHAA Cc1cscc1NC(=O)N[C@H](c1ccccn1)C1CC1 930502392 CXXQHEZOCQELMN-AWEZNQCLSA-N 287.388 3.724 0 50 CHAA CC(C)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 441593 DULSNKHCEDZQPN-UHFFFAOYSA-N 293.363 3.750 0 50 CHAA CC(C)N(CC(F)F)C(=O)c1cccc(Cl)c1F 161887666 ZFEKYVIQMUQXAZ-UHFFFAOYSA-N 279.689 3.595 0 50 CHAA Cc1nc2cc(Nc3ncc(C)c(N(C)C)n3)ccc2s1 2100539826 ZVHVXJCSGSRTTJ-UHFFFAOYSA-N 299.403 3.513 0 50 CHAA CC(=O)N1c2ccccc2[C@@]2(C)[C@H](C1(C)C)C2(Cl)Cl 55097 SLIIAUTXRQDXIK-JSGCOSHPSA-N 298.213 3.893 0 50 CHAA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 156796 LUJVUUWNAPIQQI-JZFYCYHFSA-N 284.399 3.863 0 50 CHAA biogenic O=C(Nc1c(Cl)cccc1Cl)Oc1cccnc1 393291 VFCCINRBJUWUIO-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA O=C(NC1C2CC3CC(C2)CC1C3)C1CCCCC1 466755 PHXXNOOSGAGIII-UHFFFAOYSA-N 261.409 3.508 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)Nc1ccncc1 476373 NBHFWMITXRYMCK-SNAWJCMRSA-N 276.698 3.526 0 50 CHAA CC(C)Sc1nc2ccccc2c(=O)n1-c1ccccc1 551814 POEDLJQTGKTNCZ-UHFFFAOYSA-N 296.395 3.886 0 50 CHAA CNCc1ccc(OCc2ccc(Cl)cc2)cc1 570853 LGMSUOYLOSQNRH-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA Cc1ccc(NC(=S)Nc2ccc(O)cc2)cc1 619719 BEALDQYVTHSJJF-UHFFFAOYSA-N 258.346 3.510 0 50 CHAA C[C@@H]1CCCN(CCCCOc2ccccc2F)C1 2823873 CZLLYBPPPFWKSH-CQSZACIVSA-N 265.372 3.717 0 50 CHAA COc1cc(C(C)=O)ccc1OCc1ccc(F)cc1 4342712 KYSKHVWGEFZONA-UHFFFAOYSA-N 274.291 3.616 0 50 CHAA Cc1cc(C)cc(NC(=O)CCN2C[C@@H](C)C[C@@H](C)C2)c1 4724648 OCLHVHHCVCPPFH-IYBDPMFKSA-N 288.435 3.610 0 50 CHAA CC[C@@H](NC(=O)c1cccc(F)c1)c1ccccc1 6742403 JDYLULWWCQHAGD-OAHLLOKOSA-N 257.308 3.707 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2F)c(C)c1 8478811 DSJOZMAPRBBHFF-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA CC(C)c1cccc(OC/C=C/Cn2ccnc2)c1 12383079 NBZRPCQQEZXOIP-ONEGZZNKSA-N 256.349 3.642 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Br)c(C)c2)o1 13325779 MTQUBXHLACXEEG-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA O=C(Nc1nccs1)c1csc2ccccc12 13330553 BRIVORSPCGFFDL-UHFFFAOYSA-N 260.343 3.610 0 50 CHAA O=C(NCc1cccc2[nH]ccc12)c1ccc2occc2c1 19299873 YZGVXYYHLAWGHP-UHFFFAOYSA-N 290.322 3.844 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@@H]2c2c(C)noc2C)cc1 33269913 BQNFERHVLNADJM-OAHLLOKOSA-N 284.359 3.577 0 50 CHAA CCOc1ccccc1CN(Cc1ccoc1)C1CC1 55255235 UDONVSRPNNKTQX-UHFFFAOYSA-N 271.360 3.843 0 50 CHAA CC1(C)C[C@]1(CNC1CCSCC1)c1ccccc1 65406731 PDUBCCUTMKJVRT-KRWDZBQOSA-N 275.461 3.840 0 50 CHAA Fc1ccc(-c2cccc(-n3cnnc3)c2)c(Cl)c1 67740578 TWSLVVATZYLKDX-UHFFFAOYSA-N 273.698 3.727 0 50 CHAA C[C@H](Cn1ccnc1C1CCCCC1)Oc1cccnc1 71754106 HLVZNCPPVMKOHF-CQSZACIVSA-N 285.391 3.793 0 50 CHAA c1cc2c(c(-c3cnc4ccccc4c3)c1)CCNC2 71762207 WXWCUQXEUIGXQA-UHFFFAOYSA-N 260.340 3.548 0 50 CHAA COc1cccc(Oc2cc(OC)ccc2OC)c1 71771422 HDAMMZDTTFMYAG-UHFFFAOYSA-N 260.289 3.505 0 50 CHAA Cc1ccc2cc(I)ccc2c1 71772188 LCYRLTYZSPYTFC-UHFFFAOYSA-N 268.097 3.753 0 50 CHAA CCC[C@@H]1CCCN1C(=O)Nc1cc(OC)ccc1OC 96138557 RMGAOFNFEAFZAJ-GFCCVEGCSA-N 292.379 3.500 0 50 CHAA CCCCOc1cc(F)ccc1-c1ccc(N(C)C)nn1 97529090 KMTMRSDBXFCGRC-UHFFFAOYSA-N 289.354 3.528 0 50 CHAA O[C@@H](CNCc1cccc2ccccc12)c1ccc(F)cc1 128012965 PDIWOKYMPZZPQT-IBGZPJMESA-N 295.357 3.802 0 50 CHAA Cc1ccc(C)c(CSCCn2c(C)csc2=O)c1 170622324 CGOJWUKMKAKAPV-UHFFFAOYSA-N 293.457 3.768 0 50 CHAA C[C@H](NC1(CO)CCC1)c1ccc(SC(F)F)cc1 182428862 YWFGQAINVWPKHP-JTQLQIEISA-N 287.375 3.567 0 50 CHAA O=C(Nc1ccc(Cn2ccnc2)cc1)Nc1ccsc1 225551038 AWRDZGMZLHECRP-UHFFFAOYSA-N 298.371 3.637 0 50 CHAA O=C(O)c1ccc(NCCC2=CCCCC2)c(F)c1 236465240 YGHJNYDXSHZBEQ-UHFFFAOYSA-N 263.312 3.826 0 50 CHAA Fc1cc(Cl)cc(I)c1Cl 263624354 PPVBPYNKAMWTGX-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCCC[C@H]1C1CCC1 831351823 LGOKDDXHUXRGBH-ZDUSSCGKSA-N 293.798 3.922 0 50 CHAA CCC[C@H](C(=O)Nc1ccc(F)cc1)n1cccc1 952962732 JUWVUPPMLPCTFA-CQSZACIVSA-N 260.312 3.607 0 50 CHAA CC(C)(O)CCn1ccnc1-c1ccccc1C(F)(F)F 1857668172 MXYKTXSAASJVIC-UHFFFAOYSA-N 298.308 3.730 0 50 CHAA CCc1ccncc1NC(=O)C1C2CC3CC(C2)CC1C3 2325823143 GSQWWZSKJWUXGT-UHFFFAOYSA-N 284.403 3.655 0 50 CHAA C[C@@](O)(CNCc1ccc2c(c1)CCCC2)[C@@H]1CC=CCC1 2325842237 SBDGSHDGVOTRKG-WOJBJXKFSA-N 299.458 3.762 0 50 CHAA CN(C)CCc1c(-c2ccccc2)[nH]c2ccccc12 7578 OCWQYTKVXQUMNM-UHFFFAOYSA-N 264.372 3.939 0 50 CHAA Cc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1 97551 LHZFJCSQQXJXGS-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA O=C(C[C@@H]1OC(=O)c2ccccc21)c1ccc(Cl)cc1 98597 LHUXQZIYLYLCEV-HNNXBMFYSA-N 286.714 3.825 0 50 CHAA CC(C)(C)Cc1nnc(NC(=O)c2ccccc2F)s1 249631 JXYVSOGGVHAGHU-UHFFFAOYSA-N 293.367 3.518 0 50 CHAA Cc1nc2ccccc2c(=O)n1C1CCCCCC1 274127 CBEHCCCRIMNWFA-UHFFFAOYSA-N 256.349 3.600 0 50 CHAA CC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1 315724 LETGZXPZNAIRNJ-UHFFFAOYSA-N 255.273 3.500 0 50 CHAA O=C(COc1ccccc1Cl)Oc1ccc(Cl)cc1 358999 BVJQVIYLGYZDDB-UHFFFAOYSA-N 297.137 3.978 0 50 CHAA Cc1cccc(OCC(=O)Nc2ccc(C)c(C)c2)c1 361892 YMCUPWGLSSPIGS-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA C[C@H]1CCCCN1C(=O)Nc1cccc(Cl)c1 396501 JQFOFZSXPBHNSU-JTQLQIEISA-N 252.745 3.746 0 50 CHAA CC(C)CN(CC(C)C)C(=O)NC1CCCCC1 397058 OSXMFPPMHXZCOB-UHFFFAOYSA-N 254.418 3.643 0 50 CHAA Cc1cc(=O)oc2c(C)c(OCc3ccccc3)ccc12 449337 NGQVKOSUZVAPAV-UHFFFAOYSA-N 280.323 3.989 0 50 CHAA biogenic Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(F)cc3)n2)cc1 732372 ZPBGWTCGAIMEMV-UHFFFAOYSA-N 296.301 3.685 0 50 CHAA Cc1ccc(C)c([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)c1 1461162 DAUPVAXQUGFYHC-ZDUSSCGKSA-N 295.338 3.506 0 50 CHAA CSc1cc(-c2ccccn2)nc(-c2ccccn2)c1 1646063 QKGHDDGIUNCPCQ-UHFFFAOYSA-N 279.368 3.928 0 50 CHAA CC(C)CCOc1ccc(Br)cc1C=O 2558315 NKBXANRVXQBCDL-UHFFFAOYSA-N 271.154 3.687 0 50 CHAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nccc3N2)cc1 2770880 QVIOHUHOVGIIIK-VXGBXAGGSA-N 281.281 3.852 0 50 CHAA Cc1ccc(SCCOc2ccccc2C=O)cc1 2879488 COXVGRJZMOEKJA-UHFFFAOYSA-N 272.369 3.979 0 50 CHAA O=C([C@@H]1C[C@@H]1c1ccccc1)N1CC[C@H](c2ccccc2)C1 3995559 SNDWVDLSXFGROJ-IPMKNSEASA-N 291.394 3.806 0 50 CHAA CC[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2)C1=O 4845947 PIXOFOJJXRVDPD-YWEFTTLKSA-N 291.372 3.530 0 50 CHAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCCC1 14397347 VSVAFWRDQWRZAW-AWEZNQCLSA-N 289.419 3.764 0 50 CHAA O=C(NCc1ccccc1)N1CCC[C@@H]1c1cccs1 15837629 ASJLUWUBEDKPHW-CQSZACIVSA-N 286.400 3.795 0 50 CHAA Cc1cc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)no1 16604955 SIKWPXNOTCJSQS-UHFFFAOYSA-N 299.355 3.667 0 50 CHAA CC(C)c1nccn1CCc1c[nH]c2ccccc12 67852167 PDOZZPHTWPHADN-UHFFFAOYSA-N 253.349 3.731 0 50 CHAA COc1cccc2c1OC[C@H](Cc1ccc(C)nc1C)C2 95370073 LILUMHOMQZVZCT-CQSZACIVSA-N 283.371 3.501 0 50 CHAA Cc1nc(CN2CC=C(c3ccccc3F)CC2)oc1C 127556021 MPVVQFUONLQYNE-UHFFFAOYSA-N 286.350 3.720 0 50 CHAA c1ccc([C@@H]2CCCCN2CCCc2ccco2)nc1 252485702 HBUOCBTVZZUTJW-KRWDZBQOSA-N 270.376 3.834 0 50 CHAA Clc1cnccc1N1CCC(Oc2ccccc2)CC1 357173522 OIKZGVPUWCDTEP-UHFFFAOYSA-N 288.778 3.783 0 50 CHAA Cc1cnc(C)c(-c2ccc([C@H](C)N3CCCC3)cc2)n1 534664243 ITKOTWSCSJTZNE-HNNXBMFYSA-N 281.403 3.917 0 50 CHAA C[C@H](C1CC1)N(C)Cc1ccc2ccc(F)c(F)c2n1 637918993 GCFKFKRLLIOBCP-SNVBAGLBSA-N 276.330 3.743 0 50 CHAA Cc1ccc(-c2ccc([C@H](N)C3CCC3)cc2)cn1 863700763 UWXNGQSWTGAKHN-QGZVFWFLSA-N 252.361 3.857 0 50 CHAA CCN(C(=O)[C@@H](C)Oc1ccccc1)c1ccccc1 30909 CDSCCBBZPYJYGE-CQSZACIVSA-N 269.344 3.507 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)N[C@@H](C)Cc1ccccc1 270448 ZTPZWUDSURJLNZ-HOTGVXAUSA-N 296.414 3.548 0 50 CHAA COc1ccc(C(=O)Sc2nc3ccccc3o2)cc1 312546 GQQPWAVBSMTGCZ-UHFFFAOYSA-N 285.324 3.769 0 50 CHAA COc1cc(OC)cc(-c2nc(-c3cccc(C)c3)no2)c1 317671 RXUNJCRKYLRLIH-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA COc1ccccc1NC(=O)CSc1ccc(F)cc1 470282 SUKBCLBBMROOIH-UHFFFAOYSA-N 291.347 3.565 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1F 613055 BZAWRIJNDYWDRQ-LLVKDONJSA-N 275.348 3.945 0 50 CHAA CCOC(=O)c1sc(Nc2ccc(C)cc2C)nc1C 1256172 LDNVOEDLYNMRGW-UHFFFAOYSA-N 290.388 3.989 0 50 CHAA CSc1ccccc1C(=O)NCc1ccccc1Cl 3104956 NLXHRGVZXUESQC-UHFFFAOYSA-N 291.803 3.992 0 50 CHAA CC(=O)Oc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 4991029 CKCXERTVYWJNDU-UHFFFAOYSA-N 288.302 3.977 0 50 CHAA Cc1ccc(C)c(NC(=O)Nc2ncccc2C)c1 6715554 FNHCIOXTASNTPY-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA CNc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12 6759176 ODIDTOPYGLPVDX-UHFFFAOYSA-N 286.766 3.708 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@@H]1C[C@H]2CC[C@H]1O2 225510166 TUYPUPLZXBOFKD-BDQAWRDZSA-N 296.414 3.763 0 50 CHAA O=C(NC1CC1)c1ccccc1SCc1ccccc1 10336880 ZZQAMJCZAHSSBI-UHFFFAOYSA-N 283.396 3.871 0 50 CHAA c1ccc(-c2nccn2[C@@H]2CCc3ccccc3C2)nc1 72474829 RRQJQMJNDFNBDY-MRXNPFEDSA-N 275.355 3.675 0 50 CHAA O=C(O)[C@@H]1CCCCN1C(c1ccccc1)c1ccccc1 35287381 GKLOPSRZENLNSU-KRWDZBQOSA-N 295.382 3.715 0 50 CHAA COC(=O)c1ccc(-c2cccc(Cl)c2)cc1F 97757233 VGOPIZFUUYURKE-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA CCC(C)(C)OC(=O)[C@H](c1ccccc1)N1CCCCC1 96026467 BFASQKAMTBYOSD-INIZCTEOSA-N 289.419 3.945 0 50 CHAA c1ccc(O[C@@H]2CCCN[C@@H]2c2ccccc2)cc1 96027211 NMSLARHWBMBDOA-IAGOWNOFSA-N 253.345 3.559 0 50 CHAA CO[C@H](C)c1cccc(NC(=O)NCC[C@H]2CC2(F)F)c1 621419158 WPBKTSDRZQRPKY-PWSUYJOCSA-N 298.333 3.561 0 50 CHAA Cc1ncsc1CN[C@H](C)c1ccc(C(C)(C)O)cc1 863982470 OCPLAMBIZVCFPT-LLVKDONJSA-N 290.432 3.530 0 50 CHAA Cc1nc(CN[C@H](C)CC(C)(C)c2ccccc2)n(C)c1C 952988631 PIVSGLVJEPITEY-CQSZACIVSA-N 299.462 3.883 0 50 CHAA COC(=O)c1sc(C)nc1-c1cccc(Cl)c1 38537185 GIJNEWPJPSPLDK-UHFFFAOYSA-N 267.737 3.559 0 50 CHAA in-vitro Cc1cc(C(F)(F)F)ccc1CNc1nnc(C2CC2)o1 189397578 WAMBXFHQPZCSPD-UHFFFAOYSA-N 297.280 3.886 0 50 CHAA Cc1cc(F)ccc1CCN[C@H](C)c1cn2ccccc2n1 572541621 DFIYNMKSFBDANE-CQSZACIVSA-N 297.377 3.675 0 50 CHAA CCCn1nc(C)c(NC(=O)c2sccc2Cl)c1C 1529167660 PLZZYLFBUUFJSL-UHFFFAOYSA-N 297.811 3.877 0 50 CHAA Nc1ccc(N2CCCCC2)c(-c2ccccc2)c1 142691400 KNFIEEQPQMWNQJ-UHFFFAOYSA-N 252.361 3.926 0 50 CHAA in-vitro CSc1ccccc1NC(=O)COc1ccccc1F 5105062 WZCNHKOLFBUKMC-UHFFFAOYSA-N 291.347 3.565 0 50 CHAA S=c1nc(-c2ccc(Br)s2)cc[nH]1 5763886 OLOMUHWHSOGWAW-UHFFFAOYSA-N 273.180 3.630 0 50 CHAA CC(C)N[C@H]1CCCc2nc(-c3ccccc3)ncc21 12706465 MUPNKNIFCPFHOW-HNNXBMFYSA-N 267.376 3.519 0 50 CHAA COc1cccc(NC(=O)N2CCC[C@@H]2c2ccco2)c1 15837787 VNCHORAGJDWCEC-CQSZACIVSA-N 286.331 3.657 0 50 CHAA Cc1ccnn1-c1cc(Cl)ccc1Br 165466171 WNMVVXQVLRSZIN-UHFFFAOYSA-N 271.545 3.597 0 50 CHAA in-vitro CC[C@@H](C)N1C(=O)S/C(=C/c2cccs2)C1=O 4472161 VAVNDNCAKMXOHY-RYGSOJJJSA-N 267.375 3.583 0 50 CHAA CCN1CCN(Cc2ccc(C3CCCCC3)cc2)CC1 2325863581 OYAMFQVUDCOVLG-UHFFFAOYSA-N 286.463 3.872 0 50 CHAA Cc1cccc(NC(=O)c2ccc(-c3ccccc3)o2)n1 170954 YUKIPWRSJSAPJV-UHFFFAOYSA-N 278.311 3.902 0 50 CHAA FC(F)(F)c1cccc(-c2nnc(-c3ccncc3)o2)c1 217298 WSYFVCSDOGYQGP-UHFFFAOYSA-N 291.232 3.817 0 50 CHAA Cc1coc2c1c(C)cc1oc(=O)c3c(c12)CCC3 407232 MEDBZLODHWAXID-UHFFFAOYSA-N 254.285 3.645 0 50 CHAA biogenic CCc1cc2c(Nc3ccccc3)ncnc2s1 446530 SHJBDNKGTVQUKL-UHFFFAOYSA-N 255.346 3.997 0 50 CHAA Sc1nnc(-c2ccccc2Cl)n1Cc1ccco1 608953 HUECFYBUQDVQCI-UHFFFAOYSA-N 291.763 3.529 0 50 CHAA COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1 2583773 DNBPMBJFRRVTSJ-UHFFFAOYSA-N 274.408 3.838 0 50 CHAA in-man CC(C)CCC[C@H](C)NC(=O)c1ccc(F)cc1 2990094 JPYKZXNZEUPWQM-LBPRGKRZSA-N 251.345 3.770 0 50 CHAA COc1ccc2nc(SCC(=O)c3ccccc3)[nH]c2c1 4274665 GMRDBISCNZMIKX-UHFFFAOYSA-N 298.367 3.547 0 50 CHAA CC(C)NC(=O)COc1c(Cl)cc(Cl)cc1Cl 4543219 PCDDLPJPULPYKD-UHFFFAOYSA-N 296.581 3.550 0 50 CHAA CC1(C)CO[P@](=O)(O)O[C@H]1c1ccccc1Cl 4977445 ZPSPULCZMWMHCY-JTQLQIEISA-N 276.656 3.555 0 50 CHAA in-vitro CCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1 5501739 BGVBUNPPTRJGRE-UHFFFAOYSA-N 288.372 3.739 0 50 CHAA CC(C)c1ccc(CN2CCN(c3ccccn3)CC2)cc1 5860613 DRMWDAMOCXEVFM-UHFFFAOYSA-N 295.430 3.527 0 50 CHAA CC(C)Oc1cccc(NC(=O)c2ccccc2F)c1 6703929 VBLIKGNYWUNXEC-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA COCCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 17957786 KSFVFMHEWJQNHR-UHFFFAOYSA-N 291.420 3.552 0 50 CHAA C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1 23115097 KQGFYWOIUPVNBT-NXEZZACHSA-N 274.191 3.603 0 50 CHAA c1ccc(Nc2nccc(-c3cccs3)n2)cc1 26655224 RMTFLKWUOVXGOI-UHFFFAOYSA-N 253.330 3.949 0 50 CHAA Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NC1CC1 45221844 BQIIBBFIRLBXNG-UHFFFAOYSA-N 275.735 3.801 0 50 CHAA Cc1ccc2nc(C)cc(C(=O)N(C)Cc3ccco3)c2c1 65411005 DSZMGHQBBWTEJB-UHFFFAOYSA-N 294.354 3.717 0 50 CHAA Fc1ccc([C@@H]2CCCCN2CCc2ccccn2)cc1 72170457 DZVRMRQGJVPLIS-SFHVURJKSA-N 284.378 3.990 0 50 CHAA Cc1cccc(C2=NC3(CCCCC3)N=C2S)c1 85345081 VPKYFVAAASQJBD-UHFFFAOYSA-N 258.390 3.786 0 50 CHAA Cc1cscc1NC(=O)NCc1ncc(C(C)(C)C)o1 123579472 ZEERGLQVHHIBCX-UHFFFAOYSA-N 293.392 3.664 0 50 CHAA Cc1cc(F)c(Br)cc1NCc1cccnc1 188887351 YUZJZAWYUYOWBU-UHFFFAOYSA-N 295.155 3.904 0 50 CHAA C[C@@H](NCc1nc2ccccc2n1C1CC1)c1ccccn1 191177821 MAOZRHSWMRIXSJ-CYBMUJFWSA-N 292.386 3.617 0 50 CHAA COc1ccc(NC(=O)[C@@H]2[C@H]3CCC=CCC[C@H]32)cc1 239310495 IMMWUAGAFWRTBP-ZSHCYNCHSA-N 271.360 3.626 0 50 CHAA O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1c1ccc(F)cc1 239527577 ATEVPZOJIBNDIH-OAGGEKHMSA-N 299.345 3.886 0 50 CHAA CCn1ccc(CN(Cc2ccc3[nH]ccc3c2)C2CC2)n1 244831517 UFEPTZDMFFGQJS-UHFFFAOYSA-N 294.402 3.549 0 50 CHAA Cc1cc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)c(C)s1 246791638 JDTDHCMETNOFLH-YUELXQCFSA-N 293.432 3.583 0 50 CHAA CC[C@@H](C)[C@@H](NCc1nccn1C)c1ccc(Cl)cc1 253417922 NIKWKRILYGAPOL-MLGOLLRUSA-N 291.826 3.951 0 50 CHAA Clc1ccc(CN2CC3(CCOCC3)[C@H]2C2CC2)s1 293532992 CAQVZDHUMQUCHE-CQSZACIVSA-N 297.851 3.793 0 50 CHAA CN(C)[C@H]1CCC[C@H](Nc2ccnc3c(F)cccc23)C1 302679185 OFIGVAQPECIACA-STQMWFEESA-N 287.382 3.659 0 50 CHAA C[C@H]1c2ccccc2CN1C(=O)CC1=CCCCC1 334175144 BNSMUBBKCPEMJX-ZDUSSCGKSA-N 255.361 3.980 0 50 CHAA CCO[C@H](C)c1ccc(-c2nc(C)cnc2C)cc1 426628850 UVPSVISCYKCONH-CYBMUJFWSA-N 256.349 3.858 0 50 CHAA CC[C@@H](SC)c1nc(COc2ccc(Cl)nc2)no1 864097046 MEEXTHFVYGNZEA-SECBINFHSA-N 299.783 3.511 0 50 CHAA CCSc1ccccc1NC(=O)[C@@H]1CCCCCN1C 952873967 SLBJJAAVWMJPPV-AWEZNQCLSA-N 292.448 3.612 0 50 CHAA CC1(C)C[C@@H](c2ccccc2)CN1C(=O)[C@@]12C[C@@H](F)[C@@H]1C2 1875396558 MPSYFNZWYADSHE-FSZRXZPDSA-N 287.378 3.529 0 50 CHAA Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 123025 AONYSDWJNLNHHQ-UHFFFAOYSA-N 289.132 3.840 0 50 CHAA O=C(Cc1cccs1)Nc1ccc(Br)cc1 348115 IQPFTYHOJYZMRQ-UHFFFAOYSA-N 296.189 3.692 0 50 CHAA CCOc1ccccc1NC(=O)COc1c(C)cccc1C 361044 AMRPRUUCPQOBNF-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA Cc1cccc(Cl)c1NC(=O)Nc1cccnc1 398205 MIGWHRRHZQKSQQ-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Oc1ccc2c(c1)CCCC2)c1cccs1 620226 BQLCVRXRAMKBDH-UHFFFAOYSA-N 258.342 3.846 0 50 CHAA CC[C@H](c1ccc(OC)cc1)[C@H](N)c1ccc(OC)cc1 1595243 ISFKIIUDJLSBCL-QZTJIDSGSA-N 285.387 3.897 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)C1CCC1 2759492 CUYAFWIXLSDDRT-UHFFFAOYSA-N 261.365 3.731 0 50 CHAA Cc1ccc2nc(/C=C/c3ccccc3)oc(=O)c2c1 4582884 LSMGHHBSTRHJTH-CSKARUKUSA-N 263.296 3.667 0 50 CHAA COc1ccc(CCN[C@H](C)CCc2ccccc2)cc1 4989316 VFISIZGLIAYTMM-MRXNPFEDSA-N 283.415 3.849 0 50 CHAA CC[C@H](NC(=O)c1ccccc1C)c1ccccc1 6726281 MTPOIQDJNICOCQ-INIZCTEOSA-N 253.345 3.876 0 50 CHAA COc1cccc2cc(C(=O)N3CCc4ccccc43)oc12 10449412 HBGLTJHJINZZTL-UHFFFAOYSA-N 293.322 3.644 0 50 CHAA CCCCN(Cc1nc2ccccc2[nH]1)Cc1ccco1 55119996 NDEOSPPRXJWBCF-UHFFFAOYSA-N 283.375 3.958 0 50 CHAA CCCN(Cc1cccc(Cl)c1)C(=O)CCSC 55211171 KIMHAFGXMSYDDF-UHFFFAOYSA-N 285.840 3.832 0 50 CHAA CCn1nc(C)c(CN[C@H](C)CC(C)(C)SC)c1C 65370188 SBFRGKWZVLVIMG-LLVKDONJSA-N 283.485 3.530 0 50 CHAA CC(C)n1nc(Cc2cccs2)nc1C1CCC1 95353878 WMSMEQQDDXBAPK-UHFFFAOYSA-N 261.394 3.779 0 50 CHAA O=C(c1ccc(/C=C/C2CCCCC2)nc1)N1CCCC1 97730253 VFEULYWASUGVDG-CSKARUKUSA-N 284.403 3.911 0 50 CHAA N=c1c2c3c(sc2ncn1Cc1ccccc1)CCCC3 100685540 UNCDPLBGPGBOAD-UHFFFAOYSA-N 295.411 3.504 0 50 CHAA CCCc1ccc(CN(C)C2CCSCC2)o1 215725610 KVJSHBMOOGUMLW-UHFFFAOYSA-N 253.411 3.560 0 50 CHAA O=c1c2sccc2ccn1Cc1cnc2ccccc2c1 253396866 LDVKMUFPQILPRA-UHFFFAOYSA-N 292.363 3.660 0 50 CHAA Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1 335387906 WNGGAWMEODUSED-LLVKDONJSA-N 274.751 3.786 0 50 CHAA CCCN1CCC[C@H]1c1nc(-c2sccc2C)no1 354070375 URELBAOCIZYQSO-NSHDSACASA-N 277.393 3.653 0 50 CHAA CCn1ccc(CN[C@@H](C)CC(C)(C)c2ccccc2)n1 414214437 WFKUQSYKGDPTCB-HNNXBMFYSA-N 285.435 3.749 0 50 CHAA CSc1cccc(CN(C)C(=O)NC[C@H]2CC2(C)C)c1 534673450 KPAMYLCLCZHRAM-CYBMUJFWSA-N 292.448 3.596 0 50 CHAA CCc1csc([C@@H](C)NC(=O)[C@H]2CC[C@H](C)CC2)n1 910742272 GBIYDQKJVAODHR-IJLUTSLNSA-N 280.437 3.709 0 50 CHAA CC1(C)CC[C@@H](N2CCC(Oc3cccnc3)CC2)C1 1258605970 PXWOQBOWXFAGAB-CQSZACIVSA-N 274.408 3.504 0 50 CHAA Oc1cccnc1SCc1ccc(F)c2cccnc12 1875325286 VEDLCGQHKLDYLH-UHFFFAOYSA-N 286.331 3.767 0 50 CHAA CC[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 442639 HIRMETZNORLAHV-INIZCTEOSA-N 271.335 3.636 0 50 CHAA O[C@]12CCCC[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)NCC2 758956 SSBAEOONJVCWQK-ZNMIVQPWSA-N 299.336 3.661 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C 1056910 DSFUZKLHFLMNDS-INIZCTEOSA-N 267.372 3.746 0 50 CHAA BrC12CC3CC(C1)CC(Br)(C3)C2 1674655 HLWZKLMEOVIWRK-UHFFFAOYSA-N 294.030 3.868 0 50 CHAA in-vitro O=C(Nc1ccc(Cl)cc1F)c1ccccc1F 2650798 WVEKJKMSVIRUCF-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA CCN(Cc1ccncc1)C(=O)c1csc2ccccc12 6715578 ZZYJMMASLZZEKJ-UHFFFAOYSA-N 296.395 3.959 0 50 CHAA O=C(N1CCCCC1)C12CC3C[C@H](CC[C@@H](C3)C1)C2 100456750 ZHSNSBSBYQJEND-JPQBHMHHSA-N 261.409 3.605 0 50 CHAA ON1C(c2cccc(C(F)(F)F)c2)=NNc2ccccc21 25758813 MFZIWMDTCWRYRI-UHFFFAOYSA-N 293.248 3.688 0 50 CHAA O=C(c1ccncc1)N1CCCC[C@H]1c1ccc(F)cc1 77489102 IOAXPMAMIOWHTM-INIZCTEOSA-N 284.334 3.588 0 50 CHAA OCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)CCC2 4089693 RAMFNPXGCSICNE-UHFFFAOYSA-N 290.366 3.520 0 50 CHAA Brc1ccc([C@H]2CNc3ccccc3O2)cc1 127828148 NGWJJSPOZWNEEM-CQSZACIVSA-N 290.160 3.995 0 50 CHAA C1=C[C@@H](N2CCC3(CC2)OCCc2ccsc23)CCC1 334154090 QHOWSQHXYLDMJY-OAHLLOKOSA-N 289.444 3.721 0 50 CHAA Cc1cccc(CN(C)Cc2cnc3ccccc3c2)n1 97604247 QHVHJULJKGQCOO-UHFFFAOYSA-N 277.371 3.570 0 50 CHAA CC(C)Nc1ccc(-c2ccc([C@H](C)N(C)C)cc2)nn1 97759282 YYIGLTOVJLEUCV-ZDUSSCGKSA-N 284.407 3.587 0 50 CHAA C[C@H]1CCC[C@H](C)N(C(=O)CC2CCCCC2)C1 170638692 ZDBPECIHJJYRFF-KBPBESRZSA-N 251.414 3.994 0 50 CHAA Cc1ccc(CNCCN2CCC[C@@H](c3ccccc3)C2)o1 1506420103 UQUAXWOXANSCPP-GOSISDBHSA-N 298.430 3.557 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1cccc(Cl)c1 41732 ZUKRPXSFAZWKHZ-MDZDMXLPSA-N 257.720 3.992 0 50 CHAA Cc1oc(-c2ccccc2)cc1C(=O)NCc1ccccn1 16622973 LKNLPKCCUZMGBF-UHFFFAOYSA-N 292.338 3.580 0 50 CHAA O=C(c1ccc(F)cc1)c1ccc(Br)cc1 61489 SSXSFTBOKUQUAX-UHFFFAOYSA-N 279.108 3.819 0 50 CHAA in-vitro Clc1c(OCCn2ccnc2)ccc2ccccc12 4810570 OXWMIUHTCMBBSI-UHFFFAOYSA-N 272.735 3.769 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1ccccc1F 299199 TVVMJJUFHKECTJ-UHFFFAOYSA-N 269.319 3.957 0 50 CHAA C[C@H](c1ccccc1)c1nc(-c2ccc(O)cc2)no1 229507402 ZMKRYOLDUCFHIO-LLVKDONJSA-N 266.300 3.594 0 50 CHAA Cc1cccc(C(C)(C)C)c1OCCn1ccnc1 235668 IDAUKGQKTOZHBF-UHFFFAOYSA-N 258.365 3.568 0 50 CHAA Fc1ccc(-[n+]2c(-c3ccccc3)cn3c2SCC3)cc1 407333 YVBLRUSUJXKESE-UHFFFAOYSA-N 297.378 3.677 0 50 CHAA COc1ccc(CCCC(=O)NC2CCCCC2)c(C)c1 454791 SPAIFRUFWHKVCJ-UHFFFAOYSA-N 289.419 3.775 0 50 CHAA c1ccc(CCNc2nc(-c3cccnc3)cs2)cc1 613044 UCRCFPODINPNEY-UHFFFAOYSA-N 281.384 3.860 0 50 CHAA CCSc1ccccc1C(=O)NC1CCCCC1 621388 XVKMIIQRPVIAAJ-UHFFFAOYSA-N 263.406 3.861 0 50 CHAA c1ccc2cc(OCCOCCN3CCCCC3)ccc2c1 2896457 AXGXWDZSNPXCNN-UHFFFAOYSA-N 299.414 3.721 0 50 CHAA O=C(NCc1ccccn1)Nc1cccc(Cl)c1Cl 6699215 JFXALMNQQXCXAA-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1cc(C)c(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)c(C)c1 7811704 QJJDAZBOTWSGLG-KBPBESRZSA-N 288.435 3.528 0 50 CHAA C[C@H](CCc1ccco1)n1ccnc1-c1ccncc1 72407766 GJOWPWVSISGHCZ-CYBMUJFWSA-N 267.332 3.732 0 50 CHAA Fc1ccc([C@H](OC2CCNCC2)c2ccccc2)cc1 38527505 DTPGQEJIMZFSOC-GOSISDBHSA-N 285.362 3.684 0 50 CHAA CC(C)(O)[C@@H]1CCCN(Cc2ccc(-c3ccco3)cc2)C1 215022308 YYQCAAMLAIGWCT-QGZVFWFLSA-N 299.414 3.930 0 50 CHAA C[C@@H](O)c1ccc(Oc2ccc(F)c(F)c2)cc1 36750060 SXOVPKUQHMBXGW-SECBINFHSA-N 250.244 3.810 0 50 CHAA COc1ccc(-c2ccnc3[nH]ccc23)c2cccnc12 72456907 RUMFJYOGVCLAGE-UHFFFAOYSA-N 275.311 3.787 0 50 CHAA COc1ccc(-c2cnn(C(F)F)c2C)c2cccnc12 96152880 PQOAFQVDMUPEPY-UHFFFAOYSA-N 289.285 3.810 0 50 CHAA CCN(C[C@H]1CC[C@H](CC(=O)O)CC1)C(=O)OC(C)(C)C 255189302 PAHSDZKGBAIUFY-JOCQHMNTSA-N 299.411 3.525 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@@H]1CC(=O)C2 253615084 WDSIJVKJXHSMCM-LQOMEOAXSA-N 290.447 3.959 0 50 CHAA O=C1NCc2ccc(-c3ccccc3C3CCC3)cc21 1875387286 ZRNZCDFAPASTPV-UHFFFAOYSA-N 263.340 3.865 0 50 CHAA FC(F)(F)c1cccc(-c2cc(C3CC3)[nH]n2)c1 1875330196 RURAKXWOGGDPEV-UHFFFAOYSA-N 252.239 3.973 0 50 CHAA Cc1cccc(N(C)C(=O)c2ccc(F)c3ccccc23)n1 408515365 JHPVFBWMOYJEAE-UHFFFAOYSA-N 294.329 3.959 0 50 CHAA Cc1nc(NCc2cccs2)ccc1Br 223874795 JKXQGMBJHQZWNQ-UHFFFAOYSA-N 283.194 3.826 0 50 CHAA Cc1nc(-c2nc(O)c3c(C(C)C)csc3n2)cs1 668144942 HWDXBCRGESZCPY-UHFFFAOYSA-N 291.401 3.952 0 50 CHAA CC(C)CC(=O)[C@H]1CCCN(c2ncc(Cl)cc2F)C1 1529180578 LCIDXKLCOPNNLH-NSHDSACASA-N 298.789 3.706 0 50 CHAA O=C(NC1CCCCC1)c1ccc(Br)cc1 249136 DGWYSLFXFNWAMT-UHFFFAOYSA-N 282.181 3.512 0 50 CHAA in-vitro Cc1noc(C)c1-c1ccc(O)c(OC(F)(F)F)c1 1772707326 VOEYBHNHIIMBDA-UHFFFAOYSA-N 273.210 3.563 0 50 CHAA CCC(CC)C(=O)Nc1ccc(OC)c2ncccc12 15840716 DTADJLXESLBLFP-UHFFFAOYSA-N 272.348 3.618 0 50 CHAA C(=C1\CCC[C@@H]2C1=NN[C@H]2c1ccco1)\c1ccco1 5344518 CZQVKUMHTXQUIF-DRWRZZHCSA-N 268.316 3.757 0 50 CHAA CN1CCC[C@@H]1CCNC1CCC(C(C)(C)C)CC1 213408 HZUKJJUBLVWOMG-UYSNPLJNSA-N 266.473 3.665 0 50 CHAA O=C(NC1CCCCC1)c1ccc(Cl)cc1F 7943575 YIQDZHHOJINOIA-UHFFFAOYSA-N 255.720 3.542 0 50 CHAA Fc1cncc(F)c1SCc1nc2ccccc2[nH]1 2325854466 FNTJBTISNVTQAB-UHFFFAOYSA-N 277.299 3.528 0 50 CHAA Cc1cc2sc3c(=O)n(CC(C)C)cnc3c2cc1C 2325899405 CCJDPXXCDIWICL-UHFFFAOYSA-N 286.400 3.884 0 50 CHAA Brc1ccc(-c2cn3ccsc3n2)cc1 23690 GIARQEDFNKBIQY-UHFFFAOYSA-N 279.162 3.825 0 50 CHAA Cc1ccc(NC(=O)COc2ccccc2C)c(C)c1 38413 HXTSTYXESSVQNT-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA Clc1cccc(NCc2cn3ccccc3n2)c1 114472 XZRHWWOTIPRZNF-UHFFFAOYSA-N 257.724 3.600 0 50 CHAA O=C1c2ccccc2-c2c1cccc2C(=O)N1CCCCC1 133590 UMLORUUCUTYQCP-UHFFFAOYSA-N 291.350 3.524 0 50 CHAA CN(C)C(=S)Oc1ccccc1-c1ccccc1 392788 QMCIICCNWMRGLJ-UHFFFAOYSA-N 257.358 3.579 0 50 CHAA O=C(Nc1cccc(Cl)c1Cl)Oc1cccnc1 396542 FJYHWZJWRSZOQL-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA Cc1ccccc1NC(=S)Nc1ccc(N(C)C)cc1 619076 NQKRCZDRODMJEQ-UHFFFAOYSA-N 285.416 3.870 0 50 CHAA CCOc1ccccc1OCCCCN1CCC(C)CC1 2957425 WPSDGAPLYZUWLH-UHFFFAOYSA-N 291.435 3.976 0 50 CHAA CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(Cl)c1)C2=O 2996039 BSLFYRWGMQUGPF-BLLLJJGKSA-N 291.778 3.656 0 50 CHAA Cc1cccc(C)c1OCCCCN1CCCCC1 3106143 GENVHKSDRZZRIM-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA Cc1ccc(F)c(NC(=O)Nc2cccc(F)c2)c1 6730773 LAARRWOQVMTPKZ-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA C[C@@H]1C[C@H]1C(=O)Nc1ccc(Br)c(Cl)c1 13325696 JMMOHJFTXZZVDU-HTRCEHHLSA-N 288.572 3.697 0 50 CHAA COc1cc(OC)c(NC(=O)c2ccc(C)o2)cc1Cl 13326299 VMLBNECHXJLHOL-UHFFFAOYSA-N 295.722 3.511 0 50 CHAA c1coc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)c1 23471731 BIZSEHPFITVFIS-ROUUACIJSA-N 288.435 3.509 0 50 CHAA O=C(c1ccsc1)N1CCC[C@H]1c1ccc(F)cc1 55540650 QMPDIVVKCOZUGY-AWEZNQCLSA-N 275.348 3.865 0 50 CHAA C[C@H](CO)N(Cc1ccccc1)Cc1sccc1Cl 65376245 LFXHWYXKFRFNAT-GFCCVEGCSA-N 295.835 3.785 0 50 CHAA CC(C)N1CC[C@H](CN2C(=O)c3cccc4cccc2c34)C1 95361952 FVYWJFMPKFTJRC-AWEZNQCLSA-N 294.398 3.530 0 50 CHAA CCc1cccc(C)c1NC(=O)N(C)C[C@H]1CCCCO1 95520369 ISZGQWMGBQOUQY-OAHLLOKOSA-N 290.407 3.590 0 50 CHAA CC(C)n1cncc1CN(C)CCn1ccc2ccccc21 216181836 NKAKFAZGWHOIGW-UHFFFAOYSA-N 296.418 3.551 0 50 CHAA C[C@@H](CC(=O)N(C)[C@@H](C)c1ccncc1)c1ccccc1 299275521 KTMHWIFTYWVCBZ-GJZGRUSLSA-N 282.387 3.795 0 50 CHAA Fc1cccc(Cl)c1CNc1cnc2c(c1)COCC2 375038349 KVBYODLMALQVJI-UHFFFAOYSA-N 292.741 3.559 0 50 CHAA C[C@H]1[C@H](C)CCCN1C(=O)NCCc1cccc(Cl)c1 465465178 HSBUHYHTWFIWPY-OLZOCXBDSA-N 294.826 3.713 0 50 CHAA CCc1cc(O)ccc1-c1ccc(C(=O)NC2CC2)s1 1772709400 MYWOIFRTJLHZID-UHFFFAOYSA-N 287.384 3.575 0 50 CHAA CN1Cc2cc(-c3cccc(-c4ccno4)c3)ccc2C1=O 1875248152 ZQJVAWIPFZHJSZ-UHFFFAOYSA-N 290.322 3.594 0 50 CHAA Cc1cc(NC(=O)[C@H]2c3ccccc3C3CC2C3)cnc1C 1875328635 CNLUGWORRDAFRA-WTNGLUPJSA-N 292.382 3.928 0 50 CHAA C[C@H](c1noc(-c2ccc3c(c2)CCC[C@@H]3N)n1)C1CC1 2325777333 XASZBLIHZLTDHY-BONVTDFDSA-N 283.375 3.586 0 50 CHAA CC(=O)N1c2ccccc2[C@]2(C)[C@@H](C1(C)C)C2(Cl)Cl 55094 SLIIAUTXRQDXIK-TZMCWYRMSA-N 298.213 3.893 0 50 CHAA CCn1c(C)[n+](CC)c2cc(Cl)c(Cl)cc21 392334 QQSONAPZEBELDW-UHFFFAOYSA-N 258.172 3.584 0 50 CHAA CC(C)COc1ccc(C(=O)N2CCCCCC2)cc1 442756 ALNWUFMUYYMJOK-UHFFFAOYSA-N 275.392 3.738 0 50 CHAA CCCC(CCC)C(=O)Nc1ccccc1C(=O)O 468085 HNOHYMZYYNBNCH-UHFFFAOYSA-N 263.337 3.540 0 50 CHAA COc1ccc(CCC(=O)NCCC2=CCCCC2)cc1 474224 DPPCKTKWWFYQEW-UHFFFAOYSA-N 287.403 3.635 0 50 CHAA COc1ccccc1CC(=O)Nc1ccc(Cl)cc1F 3611820 FTRTVNADSAIFNF-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA CN(C)CCC(=O)N1c2ccccc2Sc2ccccc21 3683821 DYBXWIXQOFYBQI-UHFFFAOYSA-N 298.411 3.768 0 50 CHAA CCc1ccccc1NC(=O)c1cc(CC(C)C)on1 3909083 OJPQCRIILOPWLB-UHFFFAOYSA-N 272.348 3.688 0 50 CHAA CC(=O)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 4988528 AYDMPCKYVDLEDT-UHFFFAOYSA-N 298.367 3.936 0 50 CHAA CCc1cccc(NC(=O)COc2ccccc2C)c1 6304798 LROVDJGHJLUHQD-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Oc1ccc2c(Cc3ccc(Cl)cc3)noc2c1 11865343 WQSAXQKHILTNJJ-UHFFFAOYSA-N 259.692 3.778 0 50 CHAA Cc1nc[nH]c1CN1CCC[C@@H](CCc2ccccc2)C1 12445317 DKMSTILZLFPFPQ-KRWDZBQOSA-N 283.419 3.563 0 50 CHAA CCC(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 14977773 XFGUAVBLTNZMQC-ZDUSSCGKSA-N 281.346 3.546 0 50 CHAA O=Cc1ccc2ccn(Cc3ccccc3F)c2c1 15424315 QWRSHOBAAXBMCE-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA CCSc1nnc(-c2ccncc2)n1-c1cccc(C)c1 16276012 OERHLIUTKBXISX-UHFFFAOYSA-N 296.399 3.750 0 50 CHAA ClC12C[C@H]3C[C@@H](C1)CC(n1nnc4ccccc41)(C3)C2 16672127 VZNWAAWMHXBQGX-RJAIZQQDSA-N 287.794 3.718 0 50 CHAA CCC(=O)Nc1ccc(C)c(NC(=O)[C@@H]2CC=CCC2)c1 46792740 OVPNIOCGFZCHDH-CYBMUJFWSA-N 286.375 3.638 0 50 CHAA O=C(c1ccccc1)[C@@H](c1ccccc1)N1CCCC1 55422138 GQCCTZGWWWUYLS-QGZVFWFLSA-N 265.356 3.706 0 50 CHAA CC(C)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1 71780988 APIQTEZSTRRTIZ-NSHDSACASA-N 257.255 3.507 0 50 CHAA CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21 95093311 XIWJCGZCLBMYBC-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro CCCCOc1cc(Br)ccc1OC 96543421 DDZBQFAYFCAGFM-UHFFFAOYSA-N 259.143 3.637 0 50 CHAA C[C@H](NCc1nc(C(C)(C)C)cs1)c1cncc(F)c1 133564061 VKOUYYOAMWKXRP-JTQLQIEISA-N 293.411 3.826 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]12 141799486 KAECVEVIXKMEOP-PJVZLEMVSA-N 284.399 3.688 0 50 CHAA c1ccc(-c2noc(-c3cnc([C@@H]4CCCO4)s3)n2)cc1 179260910 ZNEYLDORSLRDGZ-NSHDSACASA-N 299.355 3.712 0 50 CHAA C[C@H]1CN(C(=O)Cc2cccs2)[C@H]1c1ccccc1 266329791 UURAZPSXEZVCSL-BLLLJJGKSA-N 271.385 3.510 0 50 CHAA C[C@H]1CSC(SCc2cnc3ccccc3c2)=N1 280853683 AHQLGULRDLUZEA-JTQLQIEISA-N 274.414 3.959 0 50 CHAA O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@@H]2CCCC[C@H]21 334157209 UABKPNBWBBZDMR-CHWSQXEVSA-N 285.323 3.526 0 50 CHAA Fc1ccc(Br)cc1-c1noc(C2CCC2)n1 551463837 CISYPNGIHMKDNT-UHFFFAOYSA-N 297.127 3.906 0 50 CHAA CCn1ncc(C)c1NC(=O)N[C@@H]1CCC(C)(C)C[C@@H]1C 667813264 JUXAVYHXAZKJTJ-WCQYABFASA-N 292.427 3.548 0 50 CHAA c1ccc(O[C@@H]2CCCN(c3nc4ccccc4[nH]3)C2)cc1 685908464 PQAKOAALWFLXOD-OAHLLOKOSA-N 293.370 3.611 0 50 CHAA CCC[C@H]1C=CCN1Cc1cc(CN2CCCC2)cs1 822804568 FGVXSAJJZRRSDP-INIZCTEOSA-N 290.476 3.884 0 50 CHAA COC(=O)[C@H](c1ccc(Cl)cc1)N(C)CCC(C)C 1644367883 XDOFIASGDNTVJA-AWEZNQCLSA-N 283.799 3.532 0 50 CHAA CCCCOc1cc(F)ccc1-c1nc(C2CC2)n(C)n1 2100543683 XEOQWDWJTXEEOD-UHFFFAOYSA-N 289.354 3.678 0 50 CHAA OC[C@]1(Cc2ccccc2)CCCN1CCCC1CCC1 2325842476 ZTTGBPBNYBPGOA-LJQANCHMSA-N 287.447 3.636 0 50 CHAA Cn1cnc2cc(-c3csc(C(F)F)c3)ncc21 2325862673 CNXWVDOFPBKZQH-UHFFFAOYSA-N 265.288 3.634 0 50 CHAA Cc1sc2ncnc(NCCc3ccccc3)c2c1C 34699 FRYCCZAEQMQZNB-UHFFFAOYSA-N 283.400 3.963 0 50 CHAA COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1 346989 FGIJPZDUXLSZJI-UHFFFAOYSA-N 293.326 3.887 0 50 CHAA Cc1nc2cc(-c3ccc4nc(C)[nH]c4c3)ccc2[nH]1 355000 QLFKSDSHYQVWNH-UHFFFAOYSA-N 262.316 3.723 0 50 CHAA Cc1cccc(NC(=O)OCc2ccc3c(c2)OCO3)c1C 397317 XIMDIOHQMQFSAD-UHFFFAOYSA-N 299.326 3.781 0 50 CHAA CN(C)c1cccc(C(=O)Nc2ccccc2Cl)c1 434590 YXRBEZUQLGIJDM-UHFFFAOYSA-N 274.751 3.658 0 50 CHAA Cc1cc(F)c(F)c(C(=O)N2CCCC[C@@H]2C)c1Cl 444584 NXPGHOPHBLZKAI-VIFPVBQESA-N 287.737 3.941 0 50 CHAA O=C(Cc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1 467435 ZEMSESGUQGQZES-UHFFFAOYSA-N 296.153 3.880 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)Nc2cccc(Cl)c2)C1 475052 WCNKERLJJIZBDU-QWRGUYRKSA-N 266.772 3.850 0 50 CHAA CC(=O)c1ccc(OCC(=O)c2ccc(C)c(C)c2)cc1 858439 LLMGCBPKGWSZNZ-UHFFFAOYSA-N 282.339 3.768 0 50 CHAA Cc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1 1137758 SHBDXRVWJDGIMX-QGZVFWFLSA-N 265.356 3.625 0 50 CHAA CCCCCCOc1ccc(/C=C/C(=O)O)cc1OC 1771497 HNFBZVATEOWBTI-CSKARUKUSA-N 278.348 3.752 0 50 CHAA Cc1cccc(OCC(=O)c2ccc(F)cc2)c1C 2819526 MQSKWUIIOAQMAA-UHFFFAOYSA-N 258.292 3.704 0 50 CHAA O=C(NC1CCCCC1)c1ccc(F)cc1Cl 3335645 MUBBHTLCNFCXCV-UHFFFAOYSA-N 255.720 3.542 0 50 CHAA CCOc1cccc(-c2nc3ccc(C)cc3c(=O)o2)c1 4807953 MFPRCEBLWCOLRG-UHFFFAOYSA-N 281.311 3.562 0 50 CHAA CCCOc1ccc(C(=O)NCc2ccccc2F)cc1 7755331 YBIRLDYWLJMHSM-UHFFFAOYSA-N 287.334 3.545 0 50 CHAA c1ccc(CC[C@H]2CCCN(Cc3cccnc3)C2)cc1 12449464 VUSCDETVURUBAS-GOSISDBHSA-N 280.415 3.926 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@@H](C)Cc1ccccn1 65531741 JYLLYGCUNMLEOS-GOFCXVBSSA-N 270.376 3.641 0 50 CHAA FC(F)Oc1ccc(-c2cccc3c2CCNC3)cc1 71749442 HOWJNEOCORNEGV-UHFFFAOYSA-N 275.298 3.601 0 50 CHAA O=C1C[C@H](c2ccc(F)cc2)c2cnn(C3CCCC3)c2N1 72119261 NXMMOWCSLJIPAO-CQSZACIVSA-N 299.349 3.611 0 50 CHAA COC(=O)c1ccc(-c2ccccc2F)cc1Cl 97757167 GEMNSRXRAOMGNA-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@H]2CC[C@H]1C2 101565682 DUTDNCVTPKVCGV-ATZCPNFKSA-N 267.731 3.854 0 50 CHAA O[C@H](c1ccc(Cl)cc1Br)C(F)(F)F 114213731 KNGKJEAJYVSAIV-SSDOTTSWSA-N 289.478 3.698 0 50 CHAA CSCCCSCc1nc2ccccc2nc1C 176843919 OAZOTQKXYFACOK-UHFFFAOYSA-N 278.446 3.925 0 50 CHAA C[C@@H](NC(=O)c1scc2c1CCCC2)c1nccs1 214958033 FWNGGPVHFYFFFR-SECBINFHSA-N 292.429 3.574 0 50 CHAA FC(F)(F)c1c[nH]c(NCc2ccccc2Cl)n1 225429684 DOMPTXCMJHQALX-UHFFFAOYSA-N 275.661 3.694 0 50 CHAA c1coc([C@H]2CCCN2Cc2noc(C3CCCC3)n2)c1 252481571 COHOZJLYIWXFPW-CYBMUJFWSA-N 287.363 3.657 0 50 CHAA C[C@]12CC[C@H]3[C@H](CC[C@H]4CC(=O)CC[C@H]43)[C@H]1CC[C@@H]2O 253596447 RHVBIEJVJWNXBU-NCLPFSIXSA-N 276.420 3.569 0 50 CHAA O=C(O)CN[C@H](c1ccccc1)[C@@H]1CCCc2ccccc21 263573104 LXNICDSATORWSI-IEBWSBKVSA-N 295.382 3.522 0 50 CHAA CC[C@@H]1CCC[C@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 571752225 HSDBZLITVCDSGH-GHMZBOCLSA-N 282.347 3.858 0 50 CHAA CCc1nc(C)c(CN[C@H](c2ccccc2)c2ccco2)[nH]1 952974693 WWTDRQKIBVFLIQ-GOSISDBHSA-N 295.386 3.753 0 50 CHAA CCOCCOc1cccc(-c2cnc3ccccc3n2)c1 1772805997 SRMRGJRQPDWTLX-UHFFFAOYSA-N 294.354 3.712 0 50 CHAA C=CC(=O)N(Cc1cnc(C2CC2)o1)[C@@H]1CCCC[C@H]1C 1875381996 NDOUBGNWCQHRPC-IUODEOHRSA-N 288.391 3.645 0 50 CHAA c1cc(CN2CC[C@@H]3CCC[C@H]3CC2)c2cc[nH]c2n1 2325861662 WUQLDXWSXDQRLZ-KBPBESRZSA-N 269.392 3.575 0 50 CHAA CC(C)C(=O)Oc1ccc(OCc2ccccc2)cc1 150329 DVNAVOYYNUDEPU-UHFFFAOYSA-N 270.328 3.827 0 50 CHAA COC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 258914 WOEGGBRWIKORFL-UHFFFAOYSA-N 268.316 3.707 0 50 CHAA biogenic CCCN(CCC)C(=O)Nc1ccccc1Cl 396322 MIUWTXDHBFQUEZ-UHFFFAOYSA-N 254.761 3.994 0 50 CHAA Oc1cccc(Nc2nc(-c3cccnc3)cs2)c1 434909 HSROHCPGHJISQO-UHFFFAOYSA-N 269.329 3.654 0 50 CHAA CCOc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 438085 BJIDTUNMZVTQSM-UHFFFAOYSA-N 283.327 3.540 0 50 CHAA CSc1ccccc1NC(=O)Cc1ccccc1 452115 DWYQPKQNLRVVBQ-UHFFFAOYSA-N 257.358 3.590 0 50 CHAA O=C(Nc1ccccc1F)[C@H]1C[C@H]1c1ccccc1 476204 ZMHIQXKHZYWCKC-STQMWFEESA-N 255.292 3.568 0 50 CHAA CC1(C)CN=C(Nc2ccc(C(F)(F)F)cc2)S1 528198 XBGILPFZDMCERT-UHFFFAOYSA-N 274.311 3.999 0 50 CHAA COc1ccc(Cl)cc1NC(=S)N1CCCCCC1 611959 JKAKFOPYPAQZLA-UHFFFAOYSA-N 298.839 3.921 0 50 CHAA Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12 1056660 LOQUVEWCPHKFJK-UHFFFAOYSA-N 277.323 3.944 0 50 CHAA CN(C)CCCN[C@H]1CCCC[C@@H]1C1=CCCCC1 2273772 YHQYFTPUPICJHP-SJORKVTESA-N 264.457 3.587 0 50 CHAA CCC1=C[C@@](C)(CC)N2C(=O)C(=O)c3c(C)ccc1c32 2362467 BEHDAOZYTIKTQC-QGZVFWFLSA-N 269.344 3.500 0 50 CHAA CC(C)(C)Sc1ccncc1NC(=O)C(C)(C)C 4352660 IUFGZTFLQKDHAY-UHFFFAOYSA-N 266.410 3.957 0 50 CHAA C[C@@]12C[C@@H](c3ccccc31)[C@@](C)(O)c1ccccc12 4800705 KDXRXFMOGDIKSH-KSZLIROESA-N 250.341 3.701 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)NCCc1ccccc1 4989406 WEAKRFXMTSDHLY-HNNXBMFYSA-N 269.388 3.546 0 50 CHAA CCOc1ccc(Br)cc1CNCC(C)C 5065212 NPITVZWRECOFCS-UHFFFAOYSA-N 286.213 3.593 0 50 CHAA Nc1ccccc1/C=C/c1ccc2cccc(O)c2n1 6548303 YOUDUYWZJMYLBJ-CSKARUKUSA-N 262.312 3.693 0 50 CHAA in-vitro Cc1ccccc1NC(=O)Nc1ccc(Cl)cn1 6702742 UJKYZGOJGFCBMM-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(NCc1ccco1)Nc1cc(Cl)cc(Cl)c1 6725781 XYRWGZLFVOBLQL-UHFFFAOYSA-N 285.130 3.908 0 50 CHAA CCCc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1 16603446 JJOBNIBXGUCNLP-CYBMUJFWSA-N 268.360 3.525 0 50 CHAA OCCCn1ccc(-c2cccc(-c3cccs3)c2)n1 19953484 BWSVQJVAFUVVEE-UHFFFAOYSA-N 284.384 3.661 0 50 CHAA Clc1ccc2nccc(SC3CCNCC3)c2c1 38980254 AJAGHAMZNXBRAB-UHFFFAOYSA-N 278.808 3.732 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)CC1 44137628 PMKNCLWKUMUPOR-UHFFFAOYSA-N 279.355 3.940 0 50 CHAA in-vitro N=C1Nc2ccc(Cl)cc2[C@@]1(O)c1ccccc1Cl 71772920 OLOMPNZBVUCPAA-AWEZNQCLSA-N 293.153 3.632 0 50 CHAA Nc1cncc(-c2ccc3cccc(Cl)c3n2)c1 97784801 DQFLVSSICZZEFK-UHFFFAOYSA-N 255.708 3.532 0 50 CHAA COCc1ccccc1N[C@@H]1CCc2c(cccc2OC)C1 192447211 RJZCVMOQNXETIK-MRXNPFEDSA-N 297.398 3.811 0 50 CHAA COC(=O)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1 242648981 ROHLQNZWNPRZDC-UMSPYCQHSA-N 252.741 3.787 0 50 CHAA Cc1ccc(CNc2ccc(-n3cccn3)cc2C)c(C)n1 252484635 GBYQUQPPALKTMP-UHFFFAOYSA-N 292.386 3.805 0 50 CHAA Nc1c(Cl)ccc(Br)c1C(F)(F)F 263624579 RSHNIOKMBVTPBO-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 351545409 MBPKHFTWEAWGBU-UHFFFAOYSA-N 278.315 3.625 0 50 CHAA Cc1ccc(-c2cn(C3CCOCC3)cn2)cc1C 906172641 ROYFFZDAOPHMNO-UHFFFAOYSA-N 256.349 3.518 0 50 CHAA Oc1cc(CNCc2ccc(-c3cccs3)cc2)ccn1 1474203867 WJQASVLCWGKBGC-UHFFFAOYSA-N 296.395 3.806 0 50 CHAA Fc1ccc(Sc2ncnc3c2SCCC3)cc1F 1875343596 OEQFBUYKZSFMRD-UHFFFAOYSA-N 296.367 3.944 0 50 CHAA Cc1nc2ccc(Br)cc2c2c1C[C@H](C)O2 247879 HFSXFXXXGXEDJT-ZETCQYMHSA-N 278.149 3.629 0 50 CHAA biogenic Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(C)c1 362287 BNKVSZYKHXJNGB-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCOc1cccc(C(=O)Nc2ccc(CC)cc2)c1 452710 DKSWYDMOHPJFJG-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1Cl 2521405 GGKPGCQWTJQIRC-UHFFFAOYSA-N 276.719 3.926 0 50 CHAA C[C@H](CC(=O)Nc1ccc(Cl)cn1)c1ccccc1 4548834 IAXMKUWCEICTCE-LLVKDONJSA-N 274.751 3.867 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc(Cl)cn1 6741966 MKRJSHFAWJPYIT-UHFFFAOYSA-N 275.739 3.941 0 50 CHAA CCc1ccc(CN(CC)Cc2cccnc2)cc1 55131952 YKJKVUONZRTOSC-UHFFFAOYSA-N 254.377 3.666 0 50 CHAA Fc1c(Br)ccc2c1cnn2[C@H]1CCCCO1 114546317 DRLHSRHZYBZJMB-LLVKDONJSA-N 299.143 3.637 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(c1)CCC2 248083319 JOPOUHVEBRESOI-IIYDPXPESA-N 271.404 3.730 0 50 CHAA CN(Cc1ccccc1-c1ccco1)[C@@H]1CCCC[C@@H]1O 215843192 HHKCBRQBAMHFFX-SJORKVTESA-N 285.387 3.682 0 50 CHAA BrC(Br)=Cc1ccccc1 68564072 CYLVUSZHVURAOY-UHFFFAOYSA-N 261.944 3.775 0 50 CHAA Cc1cnn(Cc2nc(-c3cccc(Cl)c3)oc2C)c1 67788095 SVKGHHXGNAXOAD-UHFFFAOYSA-N 287.750 3.857 0 50 CHAA CC(C)[C@@H]1CCCCCN1C(=O)c1coc(CC2CC2)n1 252479389 BEAXYPLFKOTYFL-HNNXBMFYSA-N 290.407 3.668 0 50 CHAA COC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 6563404 VZMTURSXSFGPGI-SNVBAGLBSA-N 252.379 3.686 0 50 CHAA Cc1noc(-c2ccccc2)c1NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 131017108 VCVZCIHJZCPQKJ-AEGPPILISA-N 294.354 3.801 0 50 CHAA O=C(c1ccco1)N1CCCC[C@H]1c1ccc(F)cc1 77518908 KGWJCPMREZWXNC-AWEZNQCLSA-N 273.307 3.786 0 50 CHAA Cc1ccsc1CNC(=O)Nc1c(C)noc1C1CC1 130219100 OGQWNUFMFMXCRC-UHFFFAOYSA-N 291.376 3.552 0 50 CHAA C[C@@H]1CCC[C@H](N2CCN(C[C@@H]3CC=CCC3)CC2)C1 224087184 PRIBEPJSCZVEBS-KURKYZTESA-N 276.468 3.539 0 50 CHAA CC(C)n1cccc1C(=O)N1CCCC[C@@H]1c1ccccn1 221266515 LVZGYOVMOOVANC-MRXNPFEDSA-N 297.402 3.831 0 50 CHAA Cc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c(C)c1 246519415 IMALZTHZQXUOBR-JURCDPSOSA-N 255.361 3.534 0 50 CHAA CC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CCC=CCC[C@H]32)cc1 245238320 JXZJEKZWRPLWPV-FVQHAEBGSA-N 283.371 3.820 0 50 CHAA CCCCOc1c(F)ccc(Br)c1F 261493396 AGQIVDXOXRZTBV-UHFFFAOYSA-N 265.097 3.906 0 50 CHAA CC(C)COc1ncc(C(F)(F)F)cc1Cl 261494004 NXXHLCIOBXRSOF-UHFFFAOYSA-N 253.651 3.789 0 50 CHAA CCc1cnccc1C(=O)Nc1c(C)cc(N(C)C)cc1C 185136731 VSDNFWSYLKNWOQ-UHFFFAOYSA-N 297.402 3.579 0 50 CHAA CCCOc1cccc(-c2ccc(OC(C)C)nn2)c1 534640929 UMZKQZBTKMCAFL-UHFFFAOYSA-N 272.348 3.720 0 50 CHAA Cc1ccc(Cl)c(-c2ccc(CC(=O)O)cc2)c1 85477263 RHAMOIZHSSHFMJ-UHFFFAOYSA-N 260.720 3.943 0 50 CHAA in-vitro CC(C)(C)c1ccc(-c2cc(C(=O)O)ccn2)cc1 41325415 YOVPEGIHXKWZTA-UHFFFAOYSA-N 255.317 3.744 0 50 CHAA in-vitro CCOc1ccccc1NC(=O)c1ccc(OC)c(C)c1 13945961 VTXFSDOVKUKRAY-UHFFFAOYSA-N 285.343 3.655 0 50 CHAA COc1ccc(CC(=O)Nc2ccccc2Cl)cc1C 13971999 NPPZQQPSYRYTHP-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CCOc1ccc(-n2c(S)nnc2-c2ccccc2)cc1 18173497 AMDQXOKCDLEHPS-UHFFFAOYSA-N 297.383 3.622 0 50 CHAA CCN(CC)CCN(CC)CC[C@@H](C)c1ccccc1 19633339 ZOKXNAGTJJTXKE-QGZVFWFLSA-N 276.468 3.844 0 50 CHAA CCCN1CCC(c2[nH]ncc2CCc2ccccc2)CC1 200496187 JUYPPITXFQIQOU-UHFFFAOYSA-N 297.446 3.784 0 50 CHAA Brc1cc2ccccc2nc1Br 331127 KWVPZTJLHQKCKD-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro C1=CCC(c2nc(-c3cccc4[nH]ccc34)no2)C1 355945091 UPPIREOVTNKQCE-UHFFFAOYSA-N 251.289 3.652 0 50 CHAA O=C(O)CCCCn1ccc2cc(Br)ccc21 34974030 FPHJMJDCDLSXDP-UHFFFAOYSA-N 296.164 3.659 0 50 CHAA in-vitro C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Br)cc1 1017032 WTGMYDSRFATLGF-MFKMUULPSA-N 296.208 3.758 0 50 CHAA CC[C@@H](C)c1ccccc1OCCCCNCCOC 3000514 LSEBDPGBFMPVPB-OAHLLOKOSA-N 279.424 3.595 0 50 CHAA Cc1cc(CCNc2ncnc3cnccc23)ccc1Cl 2325855058 GKNCFRRIVDKDJX-UHFFFAOYSA-N 298.777 3.641 0 50 CHAA COc1cccc(NC(=O)c2cc3ccccc3o2)c1 133069 IEJMCOFQAKRRAV-UHFFFAOYSA-N 267.284 3.694 0 50 CHAA Cn1c([C@@H](O)c2cccc3ccccc23)nc2ccccc21 266671 GLOGZXXDXYUMSN-SFHVURJKSA-N 288.350 3.808 0 50 CHAA CO[C@H]1CCCC[C@@H]1Nc1cccc(SC)c1 293360 ZIMZFSOQTMGWGR-KBPBESRZSA-N 251.395 3.778 0 50 CHAA COc1cc(NC(=O)CC2CCCCC2)cc(OC)c1 316703 GHXAXLJJBOZPCE-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA COc1cc(C=O)cc(Cl)c1OCc1ccccc1F 454119 BOUHCEVLDDSFKX-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA COc1ccc(Cc2nc(-c3ccc(C)cc3)no2)cc1 516066 UXKMFLMPBDFORV-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA CC(C)(C)OC(=O)N1CCC(OCc2ccccc2)CC1 2540114 MWDHRTQFUAQSMK-UHFFFAOYSA-N 291.391 3.603 0 50 CHAA CCCOc1ccc2c3c(c(=O)oc2c1C)CCCC3 2956562 RESPQKMKTCCIQI-UHFFFAOYSA-N 272.344 3.769 0 50 CHAA O=c1cc(-c2ccccc2)n2c(n1)sc1ccccc12 4543002 VRTFHAOXCUFUFL-UHFFFAOYSA-N 278.336 3.576 0 50 CHAA Cc1nn2c(-c3ccco3)ccnc2c1-c1ccccc1 4992909 BTSAHLZHZSHBKD-UHFFFAOYSA-N 275.311 3.965 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(F)c(Cl)c2)C1 6699749 UATIMJRSIQCQTM-UWVGGRQHSA-N 284.762 3.989 0 50 CHAA CC1=Nc2ccccc2NC(N)=C1c1ccc(F)cc1 8733476 RMWXROGQYWNQSD-UHFFFAOYSA-N 267.307 3.671 0 50 CHAA Clc1ccc(Cl)c(OCc2cccnc2)c1 106181342 MERXGWHRHYMJTP-UHFFFAOYSA-N 254.116 3.967 0 50 CHAA Cc1noc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1Cl 101466485 OOOALQBGZHYFSP-BMIGLBTASA-N 296.798 3.677 0 50 CHAA CC[C@@H](C)CN1CCC(n2cc(C3CCCC3)nn2)CC1 55369748 CYJHGFCNUZLSOO-CQSZACIVSA-N 290.455 3.619 0 50 CHAA CNc1ccccc1C(=O)N(C)[C@H](C)c1ccc(OC)cc1 67695023 JJHVMWZRCASSBH-CYBMUJFWSA-N 298.386 3.570 0 50 CHAA C1=CC[C@H](CN2CCCC[C@H]2c2cccnc2)CC1 439449 CIBSHJVEIGZLPS-RDJZCZTQSA-N 256.393 3.965 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 4074070 ULAADVBNYHGIBP-NNIGNNQHSA-N 286.415 3.912 0 50 CHAA biogenic CN(Cc1cccc2ccccc12)C(=O)[C@H]1CC1(C)C 502029761 FHOQGPKETPFZHT-MRXNPFEDSA-N 267.372 3.844 0 50 CHAA Cc1ccc(-c2nccn2CCc2cscn2)cc1C 71759573 MMNJEKMQIAULJB-UHFFFAOYSA-N 283.400 3.866 0 50 CHAA Nc1c(Cl)cc(Br)cc1OC(F)(F)F 39711865 CBYDCLRHYHXERY-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA C[C@@H](O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 226273051 HVBHQYOJGBEMQN-SNVBAGLBSA-N 275.735 3.646 0 50 CHAA COc1cc(C=O)cc(C23CC4CC(CC(C4)C2)C3)c1O 41107689 MZXWTRQBWNOFLV-UHFFFAOYSA-N 286.371 3.681 0 50 CHAA O=C(N[C@H]1CC12CCCCC2)c1ccc2cc[nH]c2c1 180718849 RZTJMQOHSXOZAY-HNNXBMFYSA-N 268.360 3.621 0 50 CHAA CO[C@H](C)c1cccc(-c2ccccc2C(=O)N(C)C)c1 96150900 PXLJJVWQGOHNHN-CYBMUJFWSA-N 283.371 3.763 0 50 CHAA CCOC(=O)Cc1ccc(Cl)c(OC(F)F)c1Cl 263623228 FSQVDWHLQBQINJ-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA CC[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1Cl 299800653 UQVDOPSKIKJAAK-SNVBAGLBSA-N 270.735 3.885 0 50 CHAA Clc1cnc(-n2cccc2)c(-c2ccncc2)c1 952988121 NMMGKZDXXOKRQH-UHFFFAOYSA-N 255.708 3.588 0 50 CHAA C[C@H](C1CC1)n1cc(NC(=O)c2cccc3[nH]ccc23)cn1 189355959 MIRPVRTUTFUVRL-LLVKDONJSA-N 294.358 3.588 0 50 CHAA O=C(c1cccc2c1CCC2)N1CCC[C@@H](C(F)(F)F)C1 194326265 MGAMAJAYSAOXAY-GFCCVEGCSA-N 297.320 3.590 0 50 CHAA Cc1cc(C)cc(OC(=O)/C=C/c2ccc3c(c2)OCO3)c1 129693 OYVAZQKQXWOCGW-GQCTYLIASA-N 296.322 3.651 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)c1ncc(Br)cn1 240454713 FYGXVJNUNHSSBK-MRVPVSSYSA-N 297.127 3.518 0 50 CHAA CCCCNC(=O)c1cc(-c2ccccc2)oc1C 11667575 SXQPLMBLKBLTNQ-UHFFFAOYSA-N 257.333 3.785 0 50 CHAA O=C(Nc1ccc(Cl)cn1)c1csc2c1CCCC2 16603865 UUGHBDQCBYGWIW-UHFFFAOYSA-N 292.791 3.928 0 50 CHAA Cc1ccc(-c2nccn2[C@@H]2CCC[C@H](CN)C2)c(F)c1 1857715212 HDWPVHMKKXXJOW-UONOGXRCSA-N 287.382 3.688 0 50 CHAA COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1C 8549227 NDFUYPCNQXXBRR-UHFFFAOYSA-N 292.338 3.669 0 50 CHAA in-vitro CN(C)C(=O)c1cccc(-c2ccccc2C(F)F)c1 1239924402 GZZZNNYXDGJOTO-UHFFFAOYSA-N 275.298 3.993 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2)cc1C 2826866 BXIKMDOURROOHP-CQSZACIVSA-N 269.344 3.709 0 50 CHAA CCOP(=O)(OCC)C(=O)c1ccccc1Cl 2831392 ADIUOGDNZKIYRA-UHFFFAOYSA-N 276.656 3.746 0 50 CHAA CCc1cccc(C)c1NC(=O)COc1ccc(OC)cc1 39143 WYUZNRDFJUUEAX-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA O=C(C1c2ccccc2Oc2ccccc21)N1CCCC1 117270 IBPQONCUHONGQW-UHFFFAOYSA-N 279.339 3.547 0 50 CHAA Cc1cc(O)c(NC(=O)c2ccccc2Cl)cc1C 172936 RNQASYKJOHSKAP-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA COc1ccc(C)cc1NC(=O)c1ccccc1Cl 335564 ZEBZJEAIGBJZDS-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCc1ccc(NC(=O)CCc2ccc(CC)o2)cc1 539310 DUIFLQRJORQCQP-UHFFFAOYSA-N 271.360 3.976 0 50 CHAA O=Cc1cn(Cc2ccc(F)cc2)nc1-c1ccccc1 2557873 CALCJOQPGARTOC-UHFFFAOYSA-N 280.302 3.550 0 50 CHAA CCC(=O)Nc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 4740574 FXTUXEVVJBFDSN-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CC(C)COc1ccc(C(=O)N(C)Cc2ccccc2)cc1 4842753 AZZWVTNTXXAPHS-UHFFFAOYSA-N 297.398 3.994 0 50 CHAA CC[C@@H](NC(=O)Cc1ccccc1F)c1ccc(C)cc1 7792537 SQWOLVSBEAHFIC-QGZVFWFLSA-N 285.362 3.944 0 50 CHAA CC(=O)c1ccc(NC(=S)N2[C@@H](C)CCC[C@@H]2C)cc1 8682652 HFHNNWOAIVDJRA-RYUDHWBXSA-N 290.432 3.849 0 50 CHAA Cc1nc2ccccc2c(O)c1CN1CCCCCC1 8700830 ZOENMKUBWJAJJO-UHFFFAOYSA-N 270.376 3.625 0 50 CHAA COc1cccc2cc(C(=O)N(C)c3ccccc3)oc12 8736267 YYRSUOJOPKYYFC-UHFFFAOYSA-N 281.311 3.718 0 50 CHAA COc1cccc(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@@H]32)c1 100372809 PGDMXBZVARMRRJ-OWCLPIDISA-N 271.360 3.626 0 50 CHAA Cc1cccc(-c2nc(CN3CCSCC3)c(C)o2)c1 55099765 PSJUZYMAJHREIM-UHFFFAOYSA-N 288.416 3.507 0 50 CHAA CC[C@H](N[C@H](C)[C@H]1CCCO1)c1cccc(Cl)c1 248532302 QODXJDMWWUXMEG-BYCMXARLSA-N 267.800 3.948 0 50 CHAA CC1(C(=O)N2CCC[C@@H](CCc3ccccc3F)C2)CC1 65494254 LNDMZEZYBXOTMB-AWEZNQCLSA-N 289.394 3.797 0 50 CHAA COc1ccc(-c2ccc([C@H](C)N3CCCCC3)cc2)nn1 65385557 HVTDNDRXTUIAGG-AWEZNQCLSA-N 297.402 3.699 0 50 CHAA COc1ccc2c(c1)CC[C@H](c1ccccc1)C2=O 21301338 XSTDIWNKASNIET-OAHLLOKOSA-N 252.313 3.608 0 50 CHAA Cc1ccc(C(=O)O)cc1-c1cccc([C@H](C)N(C)C)c1 67982492 SXOOKOKCJGQEGR-ZDUSSCGKSA-N 283.371 3.983 0 50 CHAA CC(=O)c1cccc(-c2nccc(CCC(F)(F)F)n2)c1 71753797 AIPZONWPUCTOHC-UHFFFAOYSA-N 294.276 3.841 0 50 CHAA C[C@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nc3ccccc3o2)C1 241795513 RZTYYQXRKGPMMD-ZNMIVQPWSA-N 299.418 3.669 0 50 CHAA Cc1nc(C(=O)O)c(-c2ccc(Br)cc2)s1 41499466 AWYYUQSAFYQARO-UHFFFAOYSA-N 298.161 3.579 0 50 CHAA CCCC[C@H](NCc1csc(NC(C)=O)n1)C1CCC1 184884807 HMIIJEWBLRNTAU-AWEZNQCLSA-N 295.452 3.550 0 50 CHAA CC(C)(C)OC(=O)n1c(O)cc2c(Cl)cccc21 261494498 ZCLAJCTULIEDOH-UHFFFAOYSA-N 267.712 3.784 0 50 CHAA CCOC(=O)c1cc(Cl)c(Cl)c(OC(F)F)c1 263623816 KYLIJEAJLQVQJM-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA CC(=O)c1ccc(Cl)c(OC(F)F)c1Cl 263623784 KRFNAANGMMUHMI-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CCCSc1ccc(NC(=O)[C@@H]2CCC[C@H](N)C2)cc1 952978458 ZSRBHHNOEDWITO-OLZOCXBDSA-N 292.448 3.645 0 50 CHAA O=C1CCCOc2c1cccc2-c1ccncc1Cl 1875339181 CIZQSHSICZPNCA-UHFFFAOYSA-N 273.719 3.757 0 50 CHAA C=CC(=O)Nc1ccc2nc(-c3ccc(F)cc3)oc2c1 1335866230 HCRBJLCPYMNGDN-UHFFFAOYSA-N 282.274 3.758 0 50 CHAA COc1cccnc1Oc1ccc2sc(C)nc2c1 1800414328 NGJOWTLPMSAAHL-UHFFFAOYSA-N 272.329 3.801 0 50 CHAA Cc1nn([C@@H]2CCCCO2)c2cc(Br)ccc12 118149118 GHUOWZCTVJNYLM-ZDUSSCGKSA-N 295.180 3.806 0 50 CHAA in-vitro COc1cc2c(cc1OC)[C@H](C)[C@@H](c1ccccc1)O2 1772820516 ZTTLMJPWCZHBBG-GTNSWQLSSA-N 270.328 3.941 0 50 CHAA Cc1cccc(-c2nc(CN3C[C@H]4C[C@]4(C)C3)c(C)o2)c1 1772818020 LSAMYSPZVBWBGW-CRAIPNDOSA-N 282.387 3.800 0 50 CHAA C/C(=C\c1ccccc1)CN(CCO)Cc1ccccc1 12342821 IGZJDLMERVSOCW-SAPNQHFASA-N 281.399 3.584 0 50 CHAA C[C@@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1 13646283 UWDKFTRBKDEWOS-OAHLLOKOSA-N 286.419 3.549 0 50 CHAA CCOc1ccc(NC(=O)c2cccs2)c2cccnc12 15840760 NKKNGGPBVCWFJR-UHFFFAOYSA-N 298.367 3.947 0 50 CHAA Oc1cc(C(F)(F)F)nc2ccc(Br)cc12 4830865 HIBGBUAHZUWVNW-UHFFFAOYSA-N 292.054 3.722 0 50 CHAA in-vitro Cc1ccc(CN[C@H](C)c2ccccc2C(F)(F)F)nn1 396607018 PJCWPLDOJWPSAI-LLVKDONJSA-N 295.308 3.655 0 50 CHAA CCCCc1ccc(NC(=S)NCC(C)C)cc1 2835720 OHJJPZLXWYUERG-UHFFFAOYSA-N 264.438 3.972 0 50 CHAA COCC1(CNc2cc(C)nc3ccccc23)CCC1 312450455 DBZFFHXZYUMPEJ-UHFFFAOYSA-N 270.376 3.772 0 50 CHAA c1ccc(OCCCCNc2ccnc3cnccc23)cc1 2325703702 QAULVYHZYQSLAT-UHFFFAOYSA-N 293.370 3.901 0 50 CHAA CC(C)C1CCC(NC(=O)N[C@@H]2CCC23CCC3)CC1 2325828015 WNLVERXZKSJYNG-YMAMQOFZSA-N 278.440 3.833 0 50 CHAA CCOc1ccccc1NC(=O)c1ccccc1C 101450 ZPDXUHNZPDAKDZ-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Cc1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 204964 KBXGXKFVWZXAMV-UHFFFAOYSA-N 277.249 3.724 0 50 CHAA O=C(COc1ccc2ccccc2c1)Nc1ccc(O)cc1 312595 NALAASQMGAHXOH-UHFFFAOYSA-N 293.322 3.563 0 50 CHAA Cc1cc(N2CCCC2)c(F)cc1C(=O)c1ccccc1 339621 ACUVLOOYWHWFKA-UHFFFAOYSA-N 283.346 3.965 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2ccc(C)c(C)c2)c1 363432 RQYPVFGEHKKLIR-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA COc1ccc(C)cc1NC(=O)CCC1CCCC1 433720 FVWKNFHNKCKFNW-UHFFFAOYSA-N 261.365 3.913 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)cc1 449936 HMAMIOIEOFPYBV-UHFFFAOYSA-N 286.350 3.924 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2ccc(C)cc2)cc1 451103 OLNDDVGFEKRQCU-AWEZNQCLSA-N 283.371 3.885 0 50 CHAA CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cc1 4740589 OIVWXLKKNDMXTP-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA CC(C)(CO)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 4942963 ZFKNVVIQECKZTH-UHFFFAOYSA-N 297.757 3.600 0 50 CHAA CC[C@@H](NC(=O)c1cccc(OC)c1OC)c1ccccc1 6700432 XIKXWVLUTHYKHO-OAHLLOKOSA-N 299.370 3.585 0 50 CHAA COc1ccccc1NC(=O)NCCC1=CCCCC1 6726783 KBSHCJHVTZBLJA-UHFFFAOYSA-N 274.364 3.707 0 50 CHAA Cc1cccc(O[C@H](C)c2nc(-c3ccccn3)no2)c1 6730414 DBJBMNAEEDXJLB-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA COc1cccc(CCC(=O)NC2CCCCC2)c1Cl 25695227 UFKPAWUOCDYEFP-UHFFFAOYSA-N 295.810 3.730 0 50 CHAA Cc1nc(-c2ccccc2C(=O)N(C(C)C)C(C)C)c[nH]1 32516009 QYLSOZZFCKNDBT-UHFFFAOYSA-N 285.391 3.644 0 50 CHAA COc1cccc(F)c1-c1ccc(O)c(-c2ccno2)c1 67894838 WITRUWLOZXJAKZ-UHFFFAOYSA-N 285.274 3.862 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)NC2CCCCCCC2)cc1 1460420 MUSXYQVQCBCGSR-HNNXBMFYSA-N 289.419 3.991 0 50 CHAA CC(C)(C)OC(=O)N[C@H]1CCc2c([nH]c3ccccc23)C1 263622886 BRSGWCPBZJLKNS-NSHDSACASA-N 286.375 3.550 0 50 CHAA c1ccc2sc(CN3CCC(c4cnco4)CC3)nc2c1 1875275115 ZNJITAJRLAMEDQ-UHFFFAOYSA-N 299.399 3.664 0 50 CHAA O=C(Nc1nccc2ccncc12)[C@H]1CCC=CCCC1 898631878 PJCCKIHQWNEDMU-AWEZNQCLSA-N 281.359 3.705 0 50 CHAA Cc1ccsc1-c1ccc2c(c1)CC[C@H]2C(=O)O 566494751 PACILPKVJJKLGV-CYBMUJFWSA-N 258.342 3.838 0 50 CHAA CCCO[C@@H]1CCCN(c2ccnc3ccccc23)C1 1506411081 WRORAZKZATZMHI-CQSZACIVSA-N 270.376 3.630 0 50 CHAA Cc1cc2ncn(Cc3ccccc3F)c2cc1C 572542 LCWFGWZEDKDOBL-UHFFFAOYSA-N 254.308 3.841 0 50 CHAA CC[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C)cc1 473675 CSGPUENQXKZFLV-LPQFERQCSA-N 257.377 3.799 0 50 CHAA O=C(/C=C/c1ccccc1Cl)NCc1cccs1 474203 VRUGABRQMCDITK-BQYQJAHWSA-N 277.776 3.731 0 50 CHAA C[C@H]([C@H](C(=O)O)c1cccc(Cl)c1)C(F)(F)F 1875379538 VLXPUITZHHYUAO-MUWHJKNJSA-N 266.646 3.707 0 50 CHAA CCc1ccc(CNc2ccc(OC)c(OC)c2)cc1 19908446 VTGSHIXHCNIWRN-UHFFFAOYSA-N 271.360 3.878 0 50 CHAA CC(C)Oc1ccc([C@@H](CC(=O)O)C(C)C)cc1 5048161 OWEMFIYUYVNSFA-AWEZNQCLSA-N 250.338 3.688 0 50 CHAA Cc1cc2c(c(-c3ccc(Cl)cc3)c1)O[C@H](CN)C2 166914052 WBTNRMHSXCWUEO-AWEZNQCLSA-N 273.763 3.578 0 50 CHAA CCCC[C@@H](N)C(=O)Nc1cc(-c2ccncc2)ccc1C 2325753964 BYWXGOIOZRTQHA-MRXNPFEDSA-N 297.402 3.513 0 50 CHAA O=c1cc(-c2ccccc2)cnn1Cc1ccccc1Cl 2325821570 ZGGPQWWYHHICOX-UHFFFAOYSA-N 296.757 3.612 0 50 CHAA CCc1ccc(NC(=O)COc2cccc(Cl)c2)cc1 94085 WWPOOHSGKZSCAV-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA O=C(O)CSc1cccc2cccc(Cl)c12 132046 WPNAGQJVWAFQJV-UHFFFAOYSA-N 252.722 3.670 0 50 CHAA in-vitro COc1cccc(C(=O)Nc2cccc(SC)c2)c1 363452 AKZQNZISVBWBTF-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA aggregator CC(=O)O[C@H]1Cc2ccc(cc2)CCc2ccc1cc2 402587 IVQDYCDOQJQUOS-SFHVURJKSA-N 266.340 3.632 0 50 CHAA Cc1ccc(O)c([C@@H](CC(=O)NC(C)C)c2ccccc2)c1 542512 HBATULHKUYZASV-INIZCTEOSA-N 297.398 3.747 0 50 CHAA Cc1ccc2c(C(=O)O)cc(-c3ccccn3)nc2c1C 2521468 IEZVIRHUFVIBLD-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA O=C(Nc1ccccc1F)c1ccc(Cl)s1 2762054 VSPIVWSMTOBJQH-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA COC(=O)[C@]1(C)CCC[C@]2(C)c3ccccc3C(=O)C[C@@H]21 3959626 VLZCYMUKCICBKI-CGTJXYLNSA-N 286.371 3.510 0 50 CHAA O=c1nc(/C=C/c2c[nH]c3ccccc23)oc2ccccc12 4083487 AOBQKOIATVZUIC-MDZDMXLPSA-N 288.306 3.840 0 50 CHAA biogenic C/C(=C\c1ccccc1)C(=O)Nc1ccc(F)cc1 4550441 BDVNRSMVPHUXGR-VAWYXSNFSA-N 255.292 3.868 0 50 CHAA CC[C@@H](CO)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 4942964 JSFOSCJNABWKJM-NSHDSACASA-N 297.757 3.600 0 50 CHAA COc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 4982745 DQVHMLVFTJQPBH-SFHVURJKSA-N 282.387 3.817 0 50 CHAA COC(=O)c1cc2c(OCc3ccccc3)cccc2n1C 8417237 JXJCMQLPHRVOAH-UHFFFAOYSA-N 295.338 3.544 0 50 CHAA Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cccc(F)c2)c1 8492693 IBTDIAXVYOMMFE-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA CCc1ccccc1NC(=O)[C@H](C)Oc1ccccc1OC 8496581 DRXOMBPWMTXSOB-ZDUSSCGKSA-N 299.370 3.664 0 50 CHAA Cc1cc(NC(=O)c2cc3c(s2)CCCCC3)no1 13744275 YRCQBAOFBUXZGP-UHFFFAOYSA-N 276.361 3.566 0 50 CHAA CCCCc1nnc(-c2cccc(Br)c2)o1 16124180 CHTQDKHZZYNJKP-UHFFFAOYSA-N 281.153 3.842 0 50 CHAA in-vitro CC(C)n1ncc2[nH]c(-c3ccc(F)cc3Cl)nc21 20542906 RELDIKSVZAALRS-UHFFFAOYSA-N 278.718 3.800 0 50 CHAA COc1ccc(Cn2cnc3cc(C)c(C)cc32)cc1 31903301 RTEBQWLCBTVKOO-UHFFFAOYSA-N 266.344 3.710 0 50 CHAA CC[C@@H](C)N(C/C=C/c1ccco1)Cc1cccnc1 55252390 HTXCUIXOZBEWLR-SBJJXXPASA-N 270.376 3.989 0 50 CHAA COc1cccc(Cn2ccnc2-c2ccc(C)o2)c1OC 67967818 WTSGSVRIMJSVOR-UHFFFAOYSA-N 298.342 3.517 0 50 CHAA CCCC[C@@H](Nc1cc(C)nc2ccnn12)c1cccnc1 72411693 JUCPLQVHOAUIEI-OAHLLOKOSA-N 295.390 3.776 0 50 CHAA Cc1nnc(NCCCSCc2ccccc2Cl)o1 95379501 XAVUUBNEFQBUPL-UHFFFAOYSA-N 297.811 3.767 0 50 CHAA Cc1nn(-c2ccccc2)c(C)c1Cc1nc(C(C)C)no1 95391471 BCBXOTOWGSHBTJ-UHFFFAOYSA-N 296.374 3.586 0 50 CHAA FC(F)c1cnc2cc(Br)ccc2c1 107268046 XFCHZDIUMNTBBP-UHFFFAOYSA-N 258.065 3.935 0 50 CHAA Cc1nc2ccc(C(=O)N3CCC[C@H]3c3ccco3)cc2o1 215873562 YAQCIBDMBCSOKL-AWEZNQCLSA-N 296.326 3.707 0 50 CHAA C[C@H](c1ccncc1)N(C)Cc1cccc(O)c1Cl 293583257 JWFLAUUTPKGRIJ-LLVKDONJSA-N 276.767 3.634 0 50 CHAA CCCc1cnc(C)nc1-c1c(OC)cc(C)cc1OC 426521135 BQFCOBHIJJJVBC-UHFFFAOYSA-N 286.375 3.730 0 50 CHAA C[C@@H](c1cccc(-c2[nH]nc3ncccc23)c1)N1CCCC1 426667676 WSXHLPWRPHANBG-ZDUSSCGKSA-N 292.386 3.782 0 50 CHAA Cc1ccc2nc(CNc3cccc4cc[nH]c34)cn2c1 547811819 JVKCTBAZLKTYOP-UHFFFAOYSA-N 276.343 3.736 0 50 CHAA Cc1ccsc1-c1ccc2c(c1)CC[C@@H]2C(=O)O 566494752 PACILPKVJJKLGV-ZDUSSCGKSA-N 258.342 3.838 0 50 CHAA Cc1cc(Cl)ccc1OCCN(C)C(=O)[C@@H]1CC1(C)C 952991817 STHAYLQHKUQLIH-ZDUSSCGKSA-N 295.810 3.532 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2N 1772492635 WDTAJXMIXADUTH-BUUWOQABSA-N 291.479 3.717 0 50 CHAA Cc1ccc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)nc1 1772806657 ZWTJKYFNFCTLBS-ZDUSSCGKSA-N 291.354 3.566 0 50 CHAA C[C@@H]1[C@@H]2CCCC[C@H]2[C@@H](C)N1C(=O)c1ccccc1 2325875069 FMSWYRXIKKMBGO-VDERGJSUSA-N 257.377 3.726 0 50 CHAA Cc1cccc(-c2cccc([C@H](O)Cn3ccnc3)c2)c1F 2325880121 VGDZPDUNKRXPRC-QGZVFWFLSA-N 296.345 3.731 0 50 CHAA Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccccc2)c1 30446 SQGGPWGUQQMWOZ-CQSZACIVSA-N 269.344 3.709 0 50 CHAA C[C@@H]1CCCCN1C(=O)Nc1ccccc1Cl 396495 JOMCYQADESGDAR-SNVBAGLBSA-N 252.745 3.746 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1 462947 KIZPQJBNPAMVBO-UHFFFAOYSA-N 259.736 3.830 0 50 CHAA CC(C)CCC[C@@H](C)NC(=O)c1ccc(F)cc1 2990093 JPYKZXNZEUPWQM-GFCCVEGCSA-N 251.345 3.770 0 50 CHAA C[C@H]1CCC[C@H](NCCc2c[nH]c3ccccc23)C1 4989341 CAKPKLPFTPLQEJ-ZFWWWQNUSA-N 256.393 3.879 0 50 CHAA c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1 6701050 JDFKYFWNZNYODW-UHFFFAOYSA-N 264.328 3.631 0 50 CHAA CC[C@H](C)N(C(=O)Cc1ccccc1OC)[C@@H](C)CC 6731597 ACCCQESRSRYPGL-KBPBESRZSA-N 277.408 3.663 0 50 CHAA CCC(C)(C)[C@@H]1CCCN1C(=O)CCCc1ccccn1 134149075 PKPNAUWKQCJWBF-INIZCTEOSA-N 288.435 3.832 0 50 CHAA Cc1cc(C)nc(N[C@H](CC(C)C)c2cccnc2)n1 65505345 MCEATBZOHBVHSW-OAHLLOKOSA-N 270.380 3.688 0 50 CHAA Clc1ccc(-n2cnnc2CCNc2ccccc2)cc1 67935342 MINWOSVEPLYTRZ-UHFFFAOYSA-N 298.777 3.575 0 50 CHAA O=C(Nc1nccs1)Nc1ccccc1Br 253496 RRLZSUUJSZPHCM-UHFFFAOYSA-N 298.165 3.550 0 50 CHAA FC(F)(F)c1cc(Cl)ncc1Br 30714830 SYBSBIJPNQAETE-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA C[C@@H]1C[C@@H]1c1ccc([C@H]2Nc3ccccc3C(=O)N2C)o1 245285841 YYVLMZNSZKEILL-XAGWURHQSA-N 282.343 3.599 0 50 CHAA CCO[C@@H]1C[C@H](NC(=O)C[C@H]2CCC[C@H](C)C2)C12CCC2 241231032 KRJKOXVRSSOURJ-YHUYYLMFSA-N 293.451 3.667 0 50 CHAA CCC[C@H]1CCN(Cc2ccc3oc(C(=O)O)cc3c2)C1 160608950 KYGSXVSODFEJDE-LBPRGKRZSA-N 287.359 3.753 0 50 CHAA CC[C@H]1C=CCN1C(=O)c1cccc2cc(C)oc12 97156120 FXUVOYPYNKFYMK-ZDUSSCGKSA-N 255.317 3.532 0 50 CHAA O=C1CC[C@@H](c2c[nH]c3ccc(Br)cc23)C1 145658104 OGXFMBGFSFOQGH-MRVPVSSYSA-N 278.149 3.767 0 50 CHAA CCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1 91695859 SROQZUXXKJZWGA-UHFFFAOYSA-N 295.260 3.944 0 50 CHAA Cc1ccc(NC(=O)N(C)CC[C@H]2CCCCO2)cc1F 299787778 ZEDVECVDSPCNLZ-CQSZACIVSA-N 294.370 3.557 0 50 CHAA Cc1cnccc1C(=O)N[C@@H](CC(C)(C)C)c1cccnc1 828193972 WQURPXLONZKDBC-INIZCTEOSA-N 297.402 3.692 0 50 CHAA c1cc(CN2CCCCCCC2)cc(Cn2cccn2)c1 820408979 XOYHOXNHTLOSQN-UHFFFAOYSA-N 283.419 3.698 0 50 CHAA COc1ccccc1-c1nnc(C[C@@H](C)c2ccco2)o1 1875279073 QVTHTWQUYVQRLZ-LLVKDONJSA-N 284.315 3.684 0 50 CHAA Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1 1875331614 PXCFXKRZYHKUTH-UHFFFAOYSA-N 275.739 3.712 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(F)c(-c2cncnc2)c1 952884125 YWSDSCBKTLBKAY-UHFFFAOYSA-N 289.310 3.630 0 50 CHAA C[C@H](OC(=O)c1cc2occc2[nH]1)c1cc(F)ccc1F 786033862 NXBCHJJAWYKFAC-QMMMGPOBSA-N 291.253 3.957 0 50 CHAA CN(CCN(C)C1CCCC1)c1nccc2ccccc12 1529109535 DCJIJXWWJSLNIZ-UHFFFAOYSA-N 283.419 3.545 0 50 CHAA C[C@@](N)(Cc1c(Cl)cccc1Cl)C(F)(F)F 704863846 CZJJZWMRKJVBMS-SECBINFHSA-N 272.097 3.816 0 50 CHAA c1ccc2c(c1)CC[C@@H]2c1ccc(N2CCOCC2)cc1 1772712426 MKTNAPNQUPENAS-LJQANCHMSA-N 279.383 3.601 0 50 CHAA Cc1ccc2nc([C@H]3CCCN3Cc3cnc(C)o3)[nH]c2c1 930485782 GNZDYRNVSQOMNT-MRXNPFEDSA-N 296.374 3.505 0 50 CHAA O=C(CCSC1CCCC1)Nc1cc2cc[nH]c2cn1 2325755676 LPTVJOOMISAOGF-UHFFFAOYSA-N 289.404 3.567 0 50 CHAA Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1 123487 ZQVMDFRLTBQTRH-UHFFFAOYSA-N 284.340 3.964 0 50 CHAA aggregator CCC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1 367876 MVUNQBBFRYTTNL-UHFFFAOYSA-N 298.386 3.787 0 50 CHAA COc1cc(-c2nc3ccccc3s2)cc(OC)c1O 401674 PHSQSVCORPBGNP-UHFFFAOYSA-N 287.340 3.686 0 50 CHAA Cc1cnc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)s1 1055403 NXJALLYIWCOQGT-SECBINFHSA-N 296.779 3.511 0 50 CHAA O=C(O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1 1286872 AVXYQYJUOPGQGI-UHFFFAOYSA-N 291.310 3.585 0 50 CHAA CC(C)(C)NC[C@@H](O)Cn1c2ccccc2c2ccccc21 2348628 JNCYAVIHRADDCI-CQSZACIVSA-N 296.414 3.544 0 50 CHAA O=C(NCCCCc1ccccc1)NC1CCCCC1 2767497 ZECRLUBDLCCMPF-UHFFFAOYSA-N 274.408 3.641 0 50 CHAA CN(CCOC(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)C 2926408 SIGWPQVSUVHMSN-UHFFFAOYSA-N 291.435 3.871 0 50 CHAA COc1cc(NC(=O)Nc2cccc(C)c2)cc(OC)c1 3434413 FQOPGEVCIROCNQ-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C 3884333 GQDMHBKOGBVDJU-UHFFFAOYSA-N 281.764 3.949 0 50 CHAA CC(C)(C)C(=O)Nc1ccccc1NC(=O)c1ccco1 4869324 ZAMQVQNGYSYFKW-UHFFFAOYSA-N 286.331 3.517 0 50 CHAA O=C(NCCCc1ccccc1)c1ccc(Cl)s1 8516650 AFIXPOGTMKCFAK-UHFFFAOYSA-N 279.792 3.764 0 50 CHAA CCN(C)C[C@@H]1CCN(CCCC2CCCCC2)C1 225639051 JGLSBAVMNQIFKS-KRWDZBQOSA-N 266.473 3.621 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1C 9140033 FENMQNQVVORLGM-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA CC(C)c1noc([C@H](C)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)n1 248773588 RJVVOULPYYRBQU-HTVCTNPSSA-N 277.412 3.668 0 50 CHAA Cc1cc(-c2ccnc3cc(O)ccc23)ccc1O 1503915574 QXFYDRYRLOHSBD-UHFFFAOYSA-N 251.285 3.621 0 50 CHAA Cc1cnc(SCc2ccc3ccccc3n2)nc1 172402919 SLENRFADEPEKLB-UHFFFAOYSA-N 267.357 3.626 0 50 CHAA CCNCCOc1cc(C)c(Cl)cc1C(C)C 6728822 PGSZAAKVRBABEG-UHFFFAOYSA-N 255.789 3.760 0 50 CHAA CC(C)n1cc(C(=O)c2ccnc(Cl)c2)c2cnccc21 223466572 UBZIMRJOEPUAGN-UHFFFAOYSA-N 299.761 3.897 0 50 CHAA Cc1cc(CN2CCCC2)cc(-c2ccncc2F)c1 426556053 VFCSHSTUUJLOSH-UHFFFAOYSA-N 270.351 3.792 0 50 CHAA CO[C@H](C)c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1 426538663 UZZQAQUFOXVEEV-CQSZACIVSA-N 293.370 3.701 0 50 CHAA CCCCN(Cc1ccc(F)cc1)C(=O)c1ncoc1C 97759368 QURTUZSPIVXDAC-UHFFFAOYSA-N 290.338 3.565 0 50 CHAA FC(F)Oc1ccnc2ccc(Br)cc12 95704965 VNCDLPRFVBATOQ-UHFFFAOYSA-N 274.064 3.599 0 50 CHAA CSCC1CCN(C(=O)Nc2ccc(F)cc2C)CC1 97425729 JZVMOXCNYMUTKT-UHFFFAOYSA-N 296.411 3.741 0 50 CHAA C[C@H](c1ccc(-c2ccnc(CO)c2)cc1)N1CCCCC1 534581622 METXOJVBPNDCRA-OAHLLOKOSA-N 296.414 3.788 0 50 CHAA CC(C)c1ccc(NC(=O)c2ccccc2N)cc1 4088299 ZUWRVYUSVRFPPJ-UHFFFAOYSA-N 254.333 3.645 0 50 CHAA C[C@H](CCN1CCC[C@@H](c2cn[nH]c2)C1)c1ccccc1 221935843 SSIIDAABHMNGBG-NVXWUHKLSA-N 283.419 3.783 0 50 CHAA Cc1nc2ccc(NC(=O)C3(C)CCCCC3)cc2[nH]1 19774495 MJAXNUVFOUHMTJ-UHFFFAOYSA-N 271.364 3.780 0 50 CHAA Clc1ccc(C2CCN(Cc3csnn3)CC2)cc1 187609154 WNSNEQFNMZSTLI-UHFFFAOYSA-N 293.823 3.571 0 50 CHAA C(=C/c1ccccc1)\CN(Cc1nccn1C1CC1)C1CC1 1529139301 PCAMDYIFUKJESE-QPJJXVBHSA-N 293.414 3.896 0 50 CHAA Cc1cc(C)c2c(CC(=O)NCC(F)(F)F)coc2c1C 16606481 LOTHRCKXQOFFPV-UHFFFAOYSA-N 299.292 3.579 0 50 CHAA CCC(C)(C)C(=O)Nc1ccc(Br)cc1 373197 PHKNUVAZIHAKHM-UHFFFAOYSA-N 270.170 3.824 0 50 CHAA c1ccc(N2CCN(C3CCCCCC3)CC2)cc1 3683674 QUBRPGLYRRNQGB-UHFFFAOYSA-N 258.409 3.531 0 50 CHAA O=C(c1sccc1Cl)N1CCCc2cccc(O)c21 163000091 CXWICQXNPQRCKE-UHFFFAOYSA-N 293.775 3.700 0 50 CHAA CCC1(CC)C(=O)C(C)(C)C(=O)O[C@H]1c1cccs1 112003 MWUSPJXCZHQICY-NSHDSACASA-N 280.389 3.748 0 50 CHAA CCCCc1ccc(CC(=O)Nc2ccsn2)cc1 1462405576 VCIIRWVQRWMJBM-UHFFFAOYSA-N 274.389 3.667 0 50 CHAA CCCc1ccc(-c2nc(-c3ccccn3)no2)cc1 114089 MYROAMCGAIDSMN-UHFFFAOYSA-N 265.316 3.751 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)COc1ccccc1 299602 NOFGUEHFHRHMKI-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA CCc1ccc(CNc2ccc(NC(C)=O)cc2)cc1 359711 LNUIRGWBGUWSSA-UHFFFAOYSA-N 268.360 3.820 0 50 CHAA O=C(Nc1cccc2ncccc12)c1cccs1 375571 AGQLHFPGSNXEOL-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA CC(=O)Nc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 434602 FFLYUXTXPZMVTQ-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)c(C)c1C 474655 XWNYEZAFWQJENH-CHWSQXEVSA-N 295.448 3.563 0 50 CHAA CCOc1nc(C)ccc1-c1noc(-c2ccccc2F)n1 498705 JIWXVNYVOAUIMP-UHFFFAOYSA-N 299.305 3.645 0 50 CHAA C[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 969865 RXLYGEIDLJOVMZ-MFKMUULPSA-N 270.357 3.638 0 50 CHAA CC(C)(C)Sc1cccnc1NC(=O)C(C)(C)C 2547606 YAEGKCCMYHKSKA-UHFFFAOYSA-N 266.410 3.957 0 50 CHAA CNCCCOc1ccc(Cl)cc1C(C)(C)C 2844575 FXYWYEZRXJAUKN-UHFFFAOYSA-N 255.789 3.626 0 50 CHAA Cc1cccc(C)c1OCCOc1ccc(C=O)cc1 2876445 UOWKWIWGFDWSRK-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA CCCC[C@H](CC)CNC(=O)c1c(OC)cccc1OC 2989117 ADGTWRVGUNZDHF-ZDUSSCGKSA-N 293.407 3.650 0 50 CHAA biogenic CCCCNCCOCCSc1ccc(Cl)cc1 3003908 IAYKDNJLSYQHSG-UHFFFAOYSA-N 287.856 3.838 0 50 CHAA CCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3086026 PGARKWLKXJMIKM-UHFFFAOYSA-N 280.677 3.890 0 50 CHAA COc1ccc(NC(=O)c2ccc(F)cc2F)cc1Cl 4821191 VZBWLHZYCDJXGW-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA CC(C)Oc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 4837783 YJSDDCYXMCSIPD-CQSZACIVSA-N 299.370 3.880 0 50 CHAA Cc1cc(C)c(C)c(S(=O)(=O)NC2CCCCC2)c1C 6147533 QGELOHPUTIAKLJ-UHFFFAOYSA-N 295.448 3.531 0 50 CHAA COc1ccc2ccccc2c1CNCc1ccco1 8494358 LRZVIKLZCUHXHF-UHFFFAOYSA-N 267.328 3.731 0 50 CHAA CCCCn1ccc(-c2cccc(-c3cncnc3)c2)n1 20110107 DDOYREOEBBIBCY-UHFFFAOYSA-N 278.359 3.807 0 50 CHAA Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)C1CC1 30830972 IKPZNOURCJQUMC-UHFFFAOYSA-N 294.354 3.596 0 50 CHAA Cc1ccsc1C(=O)Nc1ccc2c(c1)CCCN2 71214779 PISHSIFMHAXKLA-UHFFFAOYSA-N 272.373 3.667 0 50 CHAA in-vitro CCN(Cc1ccncc1)C(=O)c1ccc2oc(C)cc2c1 91756447 AIDQPNKOESBBNC-UHFFFAOYSA-N 294.354 3.799 0 50 CHAA Cc1cc(Oc2ccc(NC(=O)c3occc3C)cc2)n[nH]1 162601933 DNSSIMGZEVTRKP-UHFFFAOYSA-N 297.314 3.664 0 50 CHAA COc1cccc(-c2noc(/C=C/c3cccs3)n2)c1 174864434 SZTUGNNJICBKAK-BQYQJAHWSA-N 284.340 3.977 0 50 CHAA CCCCn1c[n+](COC[C@@H](C)CC)c2ccccc21 230519750 ZTAZXDIYROQALU-HNNXBMFYSA-N 275.416 3.749 0 50 CHAA CC(C)c1nnc(S[C@H](C)c2ccccc2)n1C 338402485 ZZWPOLBDJCFLJL-LLVKDONJSA-N 261.394 3.792 0 50 CHAA CC(=O)c1c(F)cccc1N1CCC=C(c2ccco2)C1 376255821 QZLCSIMDQYYVKX-UHFFFAOYSA-N 285.318 3.915 0 50 CHAA Fc1cccc2c(N3CCCc4occc4C3)ccnc12 585083508 YMYVBLKEZGSCGF-UHFFFAOYSA-N 282.318 3.920 0 50 CHAA CCc1nsc(N2CCC[C@@H]2c2cc(F)ccc2F)n1 2325818716 UBHYWMJGEKRUQQ-GFCCVEGCSA-N 295.358 3.720 0 50 CHAA CC(C)(C)c1ncc(C(=O)NC23CCCC2CCC3)s1 2325828318 DJUXQTBDTCOQPO-UHFFFAOYSA-N 292.448 3.893 0 50 CHAA CCOc1ccc(C(=O)N(CC)c2ccccc2)cc1 123287 XXGDSOAQSPXIGV-UHFFFAOYSA-N 269.344 3.752 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@@H]1O[C@@H]1c1ccccc1 157983 WDBQFPCVLLFPRH-CABCVRRESA-N 258.704 3.663 0 50 CHAA COc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 354384 SVJHYQPIYAKVLU-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CCOc1ccccc1NC(=O)[C@@H](C)c1ccccc1 475899 GILNCGJOKNAIRF-ZDUSSCGKSA-N 269.344 3.828 0 50 CHAA OCCN1CCC[C@@H](c2ccccc2)[C@@H]1c1ccccc1 1666316 HIQQFDVZPBVYFL-OALUTQOASA-N 281.399 3.600 0 50 CHAA COc1ccccc1NC(=O)OCC(Cl)(Cl)Cl 1732612 VZLOUUKBNNCUQN-UHFFFAOYSA-N 298.553 3.614 0 50 CHAA COc1ccc(OCCCCOc2ccccc2)cc1 2904594 YMCGPYYJJZFVBL-UHFFFAOYSA-N 272.344 3.933 0 50 CHAA CC[C@H](C)c1ccc(OCCCNCCCOC)cc1 3002653 XCZXAJCVKXPHHC-HNNXBMFYSA-N 279.424 3.595 0 50 CHAA O=C(O)[C@]1(Cl)CC2c3ccccc3C1c1ccccc12 4565694 QOSMOEVXOHGGQR-DQPZFDDXSA-N 284.742 3.730 0 50 CHAA O=C(O)c1ccc(Cl)cc1CCc1cccs1 4794421 WMASLVZLGDWVPH-UHFFFAOYSA-N 266.749 3.885 0 50 CHAA O=C(Nc1ccc(Cl)cc1)[C@@H]1OCCc2ccccc21 4840202 IAZWANKMUPMDON-OAHLLOKOSA-N 287.746 3.593 0 50 CHAA Cc1cc(Cl)ccc1NC(=S)Nc1ccccn1 8690076 BMYHYBZRMXACAK-UHFFFAOYSA-N 277.780 3.852 0 50 CHAA C/C(=C\c1ccccc1)CN1CCC[C@H](Cn2ccnc2)C1 65396089 WLURVHJZCYHWKC-WPNIOXTASA-N 295.430 3.699 0 50 CHAA COC(=O)c1cc(Cl)c(C)c(Cl)c1Cl 136875155 GNQUYAWRQYGEOE-UHFFFAOYSA-N 253.512 3.742 0 50 CHAA CCC[C@H](NC(=O)c1oc(CC)nc1C)c1cccs1 65372604 MGXPNMIFKBMSAU-NSHDSACASA-N 292.404 3.878 0 50 CHAA Cc1csc(Cn2ccnc2[C@H](C)c2ccccc2)n1 71753552 QOIBSEHTOGYIRZ-CYBMUJFWSA-N 283.400 3.848 0 50 CHAA COc1c(Cl)cc(Br)c2ncccc12 216624162 QUVMREUPROERKN-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1sccc1Cl 261581135 FUVLZEADDSAMAK-USWWRNFRSA-N 299.823 3.619 0 50 CHAA CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3ccccc3)[C@H]1[C@H]2C 239174185 PLYQNNOXZOYWGG-QBBQCFRVSA-N 272.388 3.585 0 50 CHAA CSC[C@H]1CCCN(C(=O)Nc2cc(C)cc(F)c2)C1 97744831 BHJFLLSOYDFYRB-LBPRGKRZSA-N 296.411 3.741 0 50 CHAA CCOC(=O)Cc1cc(OC(F)F)c(Cl)cc1Cl 263624650 SHHAZKHWATYXPF-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA CCCc1onc(-c2sccc2Cl)c1C(=O)O 675057310 AEISQQFFZILJSA-UHFFFAOYSA-N 271.725 3.707 0 50 CHAA CCc1nc(C)c(CN[C@@H](c2ccccc2)c2ccco2)[nH]1 952974717 WWTDRQKIBVFLIQ-SFHVURJKSA-N 295.386 3.753 0 50 CHAA COCC1(CNCc2cccc(-c3ccco3)c2)CCC1 952979815 GAWUODJFMSPSAD-UHFFFAOYSA-N 285.387 3.853 0 50 CHAA CC(C)Oc1ccc(-c2noc([C@@H]3CCCCO3)n2)cc1 273732173 KYZAJIPIGJVUIC-AWEZNQCLSA-N 288.347 3.765 0 50 CHAA C[C@@H]1CCCC[C@@H]1CNc1ccc(C(=O)N(C)C)cc1 170619358 KWMICYCAUFDXQZ-UKRRQHHQSA-N 274.408 3.627 0 50 CHAA C[C@H]1CCN(C(=O)Nc2nc(-c3ccccc3)cs2)C1 170615485 WJBXJOODINFQKB-NSHDSACASA-N 287.388 3.684 0 50 CHAA COCc1ccccc1N[C@H]1CCc2c(cccc2OC)C1 192447212 RJZCVMOQNXETIK-INIZCTEOSA-N 297.398 3.811 0 50 CHAA Cc1ccc(N2CCC(N[C@@H]3C=CCCC3)CC2)cc1 1506424621 MBPYZPQJWKAXGP-MRXNPFEDSA-N 270.420 3.662 0 50 CHAA COc1ccc(O)c(-c2nn(C)c3cccc(Cl)c23)c1 1772702695 VBPFCOFDISQNJR-UHFFFAOYSA-N 288.734 3.608 0 50 CHAA CC(C)Cc1cn[nH]c1[C@@H]1CCCN(Cc2ccoc2)C1 19744317 OXZUQRGFRUVTHX-OAHLLOKOSA-N 287.407 3.581 0 50 CHAA COc1ccc2cc(-c3nccn3[C@@H]3CCOC3)ccc2c1 1857666308 KTFCHXQDRJUQNL-MRXNPFEDSA-N 294.354 3.673 0 50 CHAA Cc1nc(-c2c(-c3ccccc3)n[nH]c2C)n(C(C)(C)C)n1 1857671030 LRXXZHWUXSALKQ-UHFFFAOYSA-N 295.390 3.707 0 50 CHAA Brc1cccc(OCCCN2CCCCC2)c1 3001289 SXWQFJPKDHZWIG-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA CC(C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 5633617 SUAYUPKXONPBHA-UHFFFAOYSA-N 293.363 3.750 0 50 CHAA Clc1cnc2cc(-c3ccnc4[nH]ccc34)ccn12 2325873875 XDJUXVAFYGTMPK-UHFFFAOYSA-N 268.707 3.531 0 50 CHAA CCN(C(=O)CCc1ccccc1)c1ccccc1 30780 JOKKXOONUKIGTG-UHFFFAOYSA-N 253.345 3.672 0 50 CHAA COc1cccc2c(-c3ccccc3)c(C(=O)O)cc(O)c12 392838 GTALHGSRIPHFRL-UHFFFAOYSA-N 294.306 3.919 0 50 CHAA Cc1cc(Nc2ccccc2)n(C(=O)c2ccccc2)n1 432497 IFDCDUJHJXZMFA-UHFFFAOYSA-N 277.327 3.624 0 50 CHAA Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccccc1F 460702 GNOZGNYDLILCCD-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1C 580708 DYQCSOHWEVSSAJ-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)N(C)Cc1ccccc1 617446 SJABKTFQWQYFLI-KRWDZBQOSA-N 283.371 3.503 0 50 CHAA O=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 1396637 BMGWEDZKCXRPNQ-UHFFFAOYSA-N 285.652 3.985 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)NC(C)(C)CC(C)(C)C 2865486 NUWVEHYHKIVEEU-ZDUSSCGKSA-N 277.408 3.785 0 50 CHAA C[C@H]1S[C@H](c2ccc(OCc3ccccc3)cc2)NC1=O 3098217 RBSJVEAHHJUHJQ-SJKOYZFVSA-N 299.395 3.516 0 50 CHAA Cc1cccc(CN2CCC(N3CCCCCC3)CC2)c1 4703438 DBWWZNRCFBQBFE-UHFFFAOYSA-N 286.463 3.835 0 50 CHAA O=C(N1CCc2ccccc2C1)C12CC3CC(CC(C3)C1)C2 4725429 SRFWGMXCEYTASP-UHFFFAOYSA-N 295.426 3.788 0 50 CHAA CC[C@H](C)N1C(=O)S/C(=C/c2ccc(C)s2)C1=O 4845815 KJDJXRKPJIZAIF-LBTPYSACSA-N 281.402 3.891 0 50 CHAA C[C@@H]1CCC[C@H](NC2CCN(Cc3ccccc3)CC2)C1 4989423 DDTFZLQLMMIXHG-APWZRJJASA-N 286.463 3.819 0 50 CHAA CC[C@@]12C[C@H]3C[C@@](Br)(C1)C[C@@](C(=O)O)(C3)C2 100158685 MJKPKTLCKBPVQX-GWNIPJSYSA-N 287.197 3.585 0 50 CHAA COC[C@@H](C)NCc1ccc(-c2cccc(F)c2C)o1 225391794 OMZDRPOIGRPMPN-LLVKDONJSA-N 277.339 3.519 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccccc3O)[C@H]1[C@H]2C 101125838 YHPKSMCKTAILCI-UJNBFMONSA-N 258.361 3.928 0 50 CHAA Cc1cc(CN2CCCC2)cc(Oc2nc(C)cnc2C)c1 67727021 FMSFVXWYKSLAIN-UHFFFAOYSA-N 297.402 3.790 0 50 CHAA Cc1oc(C)c2c(=O)cc(-c3ccccc3)cc(O)c12 23549766 HEYMZCFSOQGMMG-UHFFFAOYSA-N 266.296 3.782 0 50 CHAA CC(C)O[P@@]1(=O)CCC[P@@](=O)(OC(C)C)C1 22016538 SAGBJQGVGFVEAC-IYBDPMFKSA-N 268.230 3.754 0 50 CHAA c1cncc(-c2nnc(-c3cc4ccccc4o3)o2)c1 20730503 PJYLXCUNJMRDAD-UHFFFAOYSA-N 263.256 3.545 0 50 CHAA CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCCCCCC1 6726967 BSRLTKSZEIBEJJ-INIZCTEOSA-N 293.382 3.776 0 50 CHAA Oc1ccc(-c2ccc(F)c(F)c2)cc1-c1ccno1 426485536 BUPVZQJXPCAMMX-UHFFFAOYSA-N 273.238 3.992 0 50 CHAA COC(=O)c1ccc(F)c(-c2ccc(F)c(C)c2)c1 97757387 DDTUSPAOOKHRKL-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA CC(C)CN1CC(O)=C(c2nc3ccccc3s2)C1=N 253395024 WIEGYDUGJFLRAL-UHFFFAOYSA-N 287.388 3.514 0 50 CHAA Clc1ccc(-c2cnn(-c3cccnc3)c2)cc1 202451507 IGTYGKIAVUHTGB-UHFFFAOYSA-N 255.708 3.588 0 50 CHAA CN(CC[C@@H]1CC1(F)F)Cc1cc(-c2ccccc2)n[nH]1 670446661 ZEKCGUJIDQIRQC-CYBMUJFWSA-N 291.345 3.554 0 50 CHAA Nc1cc(F)c(OCc2ccccc2)c(Br)c1 65336840 XCHGNLNSKCOJMN-UHFFFAOYSA-N 296.139 3.749 0 50 CHAA in-vitro Cc1ccc(-c2ccc(CO)c(CO)c2)cc1C(F)(F)F 665221263 AGNBTHLCFQCZIS-UHFFFAOYSA-N 296.288 3.665 0 50 CHAA CCc1noc(NC(=O)CCCc2cccs2)c1C 1529191657 ATXCDHWGKNMNBO-UHFFFAOYSA-N 278.377 3.568 0 50 CHAA Cc1nsc(NC(=O)N2CC3CCC2CC3)c1Cl 1857531421 RVIQICXMFBKOAS-UHFFFAOYSA-N 285.800 3.511 0 50 CHAA N=c1c2c(n(CCc3ccccc3)c3c1CCC3)CCCC2 5603081 IXVYKJDHPJGDHB-UHFFFAOYSA-N 292.426 3.578 0 50 CHAA O=C(c1ccco1)N1CCC[C@H](CCc2ccccc2)C1 14963194 YWUFFOKGFMTBOY-MRXNPFEDSA-N 283.371 3.765 0 50 CHAA COc1cccc(NC(=O)c2cc3ccccc3cc2O)c1 16505232 ZGZIWJXBOGSHNI-UHFFFAOYSA-N 293.322 3.806 0 50 CHAA Cc1ccc(C)c(-n2ncc(NC(=O)c3ccco3)c2C)c1 151827672 QGIRNQYFEGWFBN-UHFFFAOYSA-N 295.342 3.643 0 50 CHAA Clc1cccc(N2CCN(Cc3cccs3)CC2)c1 22591405 MLSFHUXICJXGDL-UHFFFAOYSA-N 292.835 3.724 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Cc1cccs1 30648 XZPDPNTYFGSPDF-UHFFFAOYSA-N 281.764 3.591 0 50 CHAA COc1cccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1 177764 SBCRDKRHZZAZNS-KRWDZBQOSA-N 295.382 3.715 0 50 CHAA CC1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1 182015 VHVRDVRPYVILBG-UHFFFAOYSA-N 276.399 3.526 0 50 CHAA O=C(c1ccc(-c2ccccc2)cc1)N1CCCCC1 288219 XCODPROEVCQEFE-UHFFFAOYSA-N 265.356 3.980 0 50 CHAA O=C(Nc1cccc2ccccc12)N1CCCCC1 289757 BDJBPZXZHHZACA-UHFFFAOYSA-N 254.333 3.858 0 50 CHAA O[C@H](c1ccccc1)[C@@H](c1ccccc1)c1ccccn1 397397 SDKXHBTUGXKPRG-RBUKOAKNSA-N 275.351 3.947 0 50 CHAA Cc1occc1C(=O)Nc1cccc(Br)c1 473747 MENZISOLNKKMKR-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1 570059 PGEIVTJEXFVSGB-UHFFFAOYSA-N 296.370 3.548 0 50 CHAA Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1 1842518 YOELZIQOLWZLQC-UHFFFAOYSA-N 297.358 3.857 0 50 CHAA investigational Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)o1 2521390 OTZHOWDFRVZJIV-UHFFFAOYSA-N 266.680 3.519 0 50 CHAA O=C(CCc1ccccc1)NC1CCCCCCC1 2957671 SHRUTOGNSHZQMW-UHFFFAOYSA-N 259.393 3.848 0 50 CHAA CCCCOc1ccc(-c2nc(CCC)no2)cc1 5713213 HKJWTFRDCXIWSX-UHFFFAOYSA-N 260.337 3.868 0 50 CHAA C(=C/c1nc(-c2ccc3c(c2)OCO3)no1)\c1ccccc1 6702180 FNXMAIKKHAOTEL-RMKNXTFCSA-N 292.294 3.636 0 50 CHAA CC1(C)Cc2c(sc3[nH]c(=S)nc(N)c23)CS1 6782497 YJKVRTZKTSDJJP-UHFFFAOYSA-N 283.447 3.504 0 50 CHAA C[C@@H]1CCC[C@H]1OC[C@@H](O)CN1C(C)(C)CCCC1(C)C 12414203 ZLYUPXNPZUWJIQ-OWCLPIDISA-N 297.483 3.596 0 50 CHAA CCc1cc(C(=O)NCc2cccc(Cl)c2)cs1 13327392 FSFPYGJGZZOUMU-UHFFFAOYSA-N 279.792 3.894 0 50 CHAA Cc1ccc(-c2ccc(CNCCN(C)C)o2)cc1Cl 19214413 URMQYESPAPKZIR-UHFFFAOYSA-N 292.810 3.560 0 50 CHAA O[C@H](CNCc1ccccc1C(F)(F)F)c1ccccc1 19872045 DAZHQEDFTALLLX-OAHLLOKOSA-N 295.304 3.529 0 50 CHAA CCN(Cc1cc(Cl)ccc1OC)C(=O)c1ccoc1 55358080 XBJIUSIZZCBVFG-UHFFFAOYSA-N 293.750 3.604 0 50 CHAA CCCCCC[S@@](=O)c1cccc2cccnc12 71765985 ZRDKLSHNENHVFR-SFHVURJKSA-N 261.390 3.923 0 50 CHAA COc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1Cl 96822475 VYKSFLMVQCVMCD-LBPRGKRZSA-N 287.746 3.627 0 50 CHAA CC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1 136609894 MCWICGADBUTRHW-UHFFFAOYSA-N 297.439 3.576 0 50 CHAA in-vitro CCOc1ccc(OCC)c(N[C@H](C)c2cc(C)on2)c1 225411000 GWTAUKCOVWUYPM-GFCCVEGCSA-N 290.363 3.954 0 50 CHAA Cc1ccc(-c2noc(C3=CCCCCC3)n2)cn1 329758797 OBZWQVRGBBFZQJ-UHFFFAOYSA-N 255.321 3.788 0 50 CHAA Fc1ccc(-c2ccc(N3CCCC3)nn2)cc1Cl 426475279 AIMHTEWUWAUASV-UHFFFAOYSA-N 277.730 3.536 0 50 CHAA CC[C@@H](NC(=O)c1cc(C)c(O)c(C)c1)c1cc(C)ccn1 534639304 AVWDMKSOQLHLBW-OAHLLOKOSA-N 298.386 3.594 0 50 CHAA CN(C(=O)c1ccc(C(F)(F)F)cc1N)c1ccccc1 1290153499 XVMOTKQQQKVKIQ-UHFFFAOYSA-N 294.276 3.564 0 50 CHAA CC(=O)c1cnc(NCC[C@@H](C)c2ccccc2)nc1C 1772710132 OTAQWFGNDMHTQF-GFCCVEGCSA-N 283.375 3.593 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(C(C)=O)cn1 1875240597 DTLBDFTWRJSJRT-UHFFFAOYSA-N 278.311 3.508 0 50 CHAA CCc1nc(C)[nH]c1C(=O)Nc1ccc(C(C)C)cc1 1875354276 SPDHIMFSARIGKD-UHFFFAOYSA-N 271.364 3.656 0 50 CHAA CC(C)[C@H](C)N(C)C(=O)C1CC2(C1)CC(C)(C)C2 2325871568 QJKJPGXYDZXJFB-LBPRGKRZSA-N 251.414 3.706 0 50 CHAA CC1(C)CCN(c2nc(-c3cc(F)cc(F)c3)ns2)C1 2325873894 XYVIAYSERPHJFW-UHFFFAOYSA-N 295.358 3.720 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)c1cccc(N(C)C)c1 30316 UHOSHBMHJREMHT-UHFFFAOYSA-N 288.778 3.967 0 50 CHAA CCNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 116990 CSTXETOOBAQGMN-UHFFFAOYSA-N 299.157 3.707 0 50 CHAA Cc1cc(Nc2ccc(C(=O)O)cc2)nc2ccccc12 324405 VVHZQIVZAGMFSJ-UHFFFAOYSA-N 278.311 3.985 0 50 CHAA CC(=O)Nc1ccc(Br)c2ccccc12 394193 KAVKNHPXAMTURG-UHFFFAOYSA-N 264.122 3.561 0 50 CHAA in-vitro COc1ccccc1NC(=O)NCc1ccc(C)cc1C 401745 IFSPGWYCYPWDIF-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA c1ccc2c(-c3csc(N4CCOCC4)n3)cccc2c1 448752 FHOLLLLWLFFLGV-UHFFFAOYSA-N 296.395 3.800 0 50 CHAA COc1cc(C(C)=O)ccc1OC(=O)N(C)c1ccccc1 465984 ZDXPICFVXZZHAI-UHFFFAOYSA-N 299.326 3.533 0 50 CHAA CCSc1nc(N)c2c3c(sc2n1)CCCCC3 3894080 CHILLRRHTFWXAO-UHFFFAOYSA-N 279.434 3.654 0 50 CHAA O=Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 4343506 IFOABTLXHWKNIJ-UHFFFAOYSA-N 256.345 3.673 0 50 CHAA Cc1ccc(C)c(OCCNCc2ccco2)c1Cl 4842738 IUBNIZAOZYOIGV-UHFFFAOYSA-N 279.767 3.718 0 50 CHAA CC(C)c1ccc(C(=O)N[C@H](C)c2ccncc2)cc1 5226737 JZFBNZTWSBHDQN-CYBMUJFWSA-N 268.360 3.696 0 50 CHAA COc1ccccc1NC(=S)Nc1ccccc1OC 5423334 SLCJUVBRGGUTNS-UHFFFAOYSA-N 288.372 3.513 0 50 CHAA O=C(c1cccc(Cl)c1)N1CCCCCCC1 6741766 YJHZYCNLIHGXPR-UHFFFAOYSA-N 251.757 3.746 0 50 CHAA O=C(c1cc(Cl)c(Cl)[nH]1)C(Cl)(Cl)Cl 10021502 DEHSTKSFGUBTLB-UHFFFAOYSA-N 281.353 3.874 0 50 CHAA CC[C@@H](C)CN1CCC[C@@H](c2[nH]ncc2CC(C)C)C1 12151414 PDKBWNGWHZWMNM-HUUCEWRRSA-N 277.456 3.834 0 50 CHAA CC(C)(C)c1ccc(C(=O)NCc2ccccc2)o1 41107821 FVBFHBNUJLGKLY-UHFFFAOYSA-N 257.333 3.507 0 50 CHAA CC(C)[C@@H]1CCC(CN(C)C)=C(Br)C1 43199215 PPCIXCMMVWOYEH-SNVBAGLBSA-N 260.219 3.653 0 50 CHAA CC/C=C(\C)CN(CCCn1ccnc1)Cc1cccnc1 55153428 PMZBKILVQJDMIB-UBKPWBPPSA-N 298.434 3.527 0 50 CHAA CCCCN(Cc1ccsc1)C(=O)[C@H](C)OC(C)C 55226966 KODJFAXTPXUXCE-ZDUSSCGKSA-N 283.437 3.690 0 50 CHAA CCN(Cc1nccs1)Cc1cc(Cl)ccc1OC 55568932 IIIYJQCQNYOITJ-UHFFFAOYSA-N 296.823 3.827 0 50 CHAA COc1cccc(F)c1-c1nc2c(C)cccc2cc1CO 67514053 GVDNGUAAAZSAGX-UHFFFAOYSA-N 297.329 3.850 0 50 CHAA CC(C)Oc1ccccc1C(=O)Nc1cccc(F)c1 71385370 HQLJTPUDHLGSHR-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA COc1cccc(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 96150223 UFOLEBXSTYEDEU-CQSZACIVSA-N 282.387 3.914 0 50 CHAA COC(=O)c1ccccc1-c1ccccc1SC 97757112 VUGLUEVEAQHFED-UHFFFAOYSA-N 258.342 3.862 0 50 CHAA Cc1cc(C)c(NCc2cc(-c3cnn(C)c3)no2)c(C)c1 183986876 PECWQNVWEZQTTK-UHFFFAOYSA-N 296.374 3.612 0 50 CHAA C[C@@H]1CCC[C@H](NC[C@@H](O)c2ccccc2Cl)[C@@H]1C 225212469 VDNRMPVWQZFACV-AVRGHOLYSA-N 281.827 3.788 0 50 CHAA CCCCN(CCCC)C(=O)c1ocnc1C1CC1 288345918 WPVDBJPCAWGJBU-UHFFFAOYSA-N 264.369 3.594 0 50 CHAA CCc1cc(N2C[C@@H](c3ccc(C)cc3)C[C@@H]2C)ncn1 683758247 FFWNHJOGNQFUAT-HOCLYGCPSA-N 281.403 3.730 0 50 CHAA COC1(c2noc(-c3ccccc3-n3cccc3)n2)CCC1 904031863 YORHNRLYTTYIIR-UHFFFAOYSA-N 295.342 3.553 0 50 CHAA FC(F)(F)c1cccc(OC[C@H]2CC3CCN2CC3)c1 1857704060 BPUGCWAVWIOPIX-CYBMUJFWSA-N 285.309 3.569 0 50 CHAA O=C(Nc1cccc2cccnc12)c1cccs1 49777 PAKAVLGQSUYUBE-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA CCC(C)(C)c1ccc(OCC(N)=O)c(C(C)(C)CC)c1 616184 RGVFYVXMBGSVCJ-UHFFFAOYSA-N 291.435 3.926 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 859081 BDWNWDNFCMVTHT-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCCO1 1053376 YJQXSLSSZAMSGU-KDOFPFPSSA-N 295.382 3.651 0 50 CHAA c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2 2006030 DSJXKPWYQOXOQL-UHFFFAOYSA-N 262.356 3.726 0 50 CHAA COc1cccc(-c2nc(-c3ccccc3C)no2)c1 2883295 VKXUDKBHXONBDD-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA C[C@H](C[C@H]1OC[C@H](CN2CCCCC2)O1)CC(C)(C)C 4094041 HFXRXQYPTWPANL-PMPSAXMXSA-N 283.456 3.676 0 50 CHAA O=C(c1cccc(Br)c1)c1ccc(F)c(F)c1 4241588 MXMRCWGRNCWZIQ-UHFFFAOYSA-N 297.098 3.958 0 50 CHAA O[C@H](c1ccccc1)C1(N2CCCCC2)CCCCC1 6582060 AJESULDYRGRWRS-QGZVFWFLSA-N 273.420 3.909 0 50 CHAA Cc1ccccc1CC(=O)NCc1cccc(Cl)c1 6741654 AQXRXUMLWMZSPW-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA CC1(C)C[C@H]1C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 300256220 FZIWJFYQQOCAMA-AZKPJATDSA-N 250.382 3.791 0 50 CHAA Cc1cc(C(=O)NC[C@@H]2C[C@@H](C(C)C)c3ccccc32)no1 329827865 CYTJXBSDSPKBIA-BBRMVZONSA-N 298.386 3.640 0 50 CHAA CC(C)(C)[C@H](C(=O)O)C(O)(c1ccccc1)c1ccccc1 71771690 OJGJLFDXMGIZQU-INIZCTEOSA-N 298.382 3.669 0 50 CHAA Cc1c(C(=O)N[C@H](C)C2CCCC2)cnn1C1CCCC1 179673896 KKPWFGODAOWTFC-GFCCVEGCSA-N 289.423 3.615 0 50 CHAA CC(C)c1ccc(CN2CCCC[C@H]2CCO)cc1 49801479 LCZIIMNACKGOHL-KRWDZBQOSA-N 261.409 3.547 0 50 CHAA CN1C=CC(=C/C=C2\C=Nc3ccc(F)cc32)C=C1 334157099 PKSQGPDOYRQCRI-QLKAYGNNSA-N 252.292 3.824 0 50 CHAA Cc1ccccc1CC(=O)N[C@@H](c1ncccc1C)C1CC1 534589078 IPANZHVFUFHMEX-LJQANCHMSA-N 294.398 3.508 0 50 CHAA COc1ccc(NC(=O)[C@]23CC[C@H]4C[C@H](CC2)[C@H]3C4)cc1 824678983 NCCZDYMSSNCHPR-HINSOXJESA-N 285.387 3.850 0 50 CHAA C[C@H]1C[C@H](c2ccsc2)CN1C(=O)C1=C(Cl)CC1 1875324018 YMOYLQBEZZAGKR-ONGXEEELSA-N 281.808 3.739 0 50 CHAA CCn1c(SCCCN2CCCC2)nc2ccccc21 170605476 PTVBRYAODREWIZ-UHFFFAOYSA-N 289.448 3.634 0 50 CHAA O=C(O)CC[C@@H]1CCCN(Cc2cc(F)cc(Cl)c2)C1 97674396 AHNIFXRMGXOCPQ-NSHDSACASA-N 299.773 3.556 0 50 CHAA Cc1cc(Cl)ccc1O[C@@H](C)c1n[nH]c(=S)n1C 2522214 FPEPBEYRTZLFDV-QMMMGPOBSA-N 283.784 3.580 0 50 CHAA in-vitro Cc1cccc(C)c1NC(=O)c1ccc(F)c(F)c1 12782984 CAGWUZCMUIFPDG-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA Cc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1 1857711288 RIZUQSYSSIYIPO-MJBXVCDLSA-N 275.367 3.690 0 50 CHAA Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1 4016969 PLUDEAUQZKPAIN-UHFFFAOYSA-N 278.244 3.862 0 50 CHAA in-vitro CCOc1ccc(Br)cc1[C@@H]1CCCCN1 12404751 GBHXWRIXBNBGGJ-LBPRGKRZSA-N 284.197 3.662 0 50 CHAA in-vitro CN(Cc1cccc(Cl)c1)C[C@H](O)c1ccccc1 23280345 JVNLXMPRYAPDDJ-INIZCTEOSA-N 275.779 3.505 0 50 CHAA CN(C)c1ncccc1-c1cnc2cc(F)ccc2c1 2100547330 GCPBWUKLGVEQNH-UHFFFAOYSA-N 267.307 3.502 0 50 CHAA CCn1cc(-c2ccc(Oc3ccccn3)cc2)cn1 2325870537 CCGXPEAPEXIEJX-UHFFFAOYSA-N 265.316 3.757 0 50 CHAA C[C@@H](NC(=O)COc1cccc(Cl)c1)c1ccccc1 94130 WDOASRWXDWJDGK-GFCCVEGCSA-N 289.762 3.596 0 50 CHAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccco1 170780 RUZGZCLEQYCHFU-UHFFFAOYSA-N 296.351 3.560 0 50 CHAA Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)no1 289444 IBWOLKPVPXHOCS-UHFFFAOYSA-N 292.338 3.754 0 50 CHAA O=C(N(c1ccccc1)c1ccccc1)C(F)(F)F 315057 ZMJSWAIATYIZKV-UHFFFAOYSA-N 265.234 3.914 0 50 CHAA biogenic Cc1cccc(OCCC(=O)Nc2cc(C)ccc2F)c1 319088 FOTZODRQGLEEKA-UHFFFAOYSA-N 287.334 3.850 0 50 CHAA O=C(Nc1cccc(F)c1)c1cc2ccccc2o1 566849 OSQXOHMXGSAOFL-UHFFFAOYSA-N 255.248 3.824 0 50 CHAA Cc1cccc(NC(=O)c2cc(Cl)ccc2O)c1 610431 XMKNUOYWXPHJHN-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA O=C(CCCOc1ccc(Cl)cc1)NC1CCCCC1 1773841 DEEBYEHDFUOGDE-UHFFFAOYSA-N 295.810 3.948 0 50 CHAA COC(=O)/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C 4521630 QVJMXSGZTCGLHZ-RATZTOCSSA-N 266.381 3.790 0 50 CHAA in-vitro COc1cccc(-c2noc(COc3cccc(C)c3)n2)c1 4866656 HFFRBBWIGGPVOL-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA CCSc1ccccc1-c1nc(-c2ccncc2)no1 4982988 KRCRBNNYPDEHKO-UHFFFAOYSA-N 283.356 3.911 0 50 CHAA Cc1ccc(NC(=O)C[C@@H](C)n2nc(C)cc2C)c(C)c1 8714440 YTZVGZPHRPPUIH-OAHLLOKOSA-N 285.391 3.707 0 50 CHAA C[C@@H]1CC2=C(C[C@@H]1CN1CCN(C)CC1)C(C)(C)CCC2 19703372 DNZOJJXQVWDKTC-NVXWUHKLSA-N 290.495 3.787 0 50 CHAA biogenic CC[C@H](C)NC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 71639140 RDHDGHYSIISHRN-LBPRGKRZSA-N 299.418 3.644 0 50 CHAA CCC[C@](OC(=O)CC)(c1ccccc1)[C@H]1CCN(C)C1 71772263 VCMZAYBZVOWQJQ-WMZOPIPTSA-N 289.419 3.587 0 50 CHAA Cc1cccc(C[C@@H](C)Nc2nc(C)cc(C3CCC3)n2)n1 71775750 MLDCOJMKDXTBLU-CYBMUJFWSA-N 296.418 3.799 0 50 CHAA COC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)cn1 97757010 MHXJXDQCGGFEGM-UHFFFAOYSA-N 282.126 3.842 0 50 CHAA COc1cc(NC(=O)N2C[C@@H]3CCC[C@H](C3)C2)ccc1C 102451249 QAXRGHQGDMUBRA-ZIAGYGMSSA-N 288.391 3.658 0 50 CHAA Cc1ccc(NCc2noc(C(C)(C)C)n2)cc1C 172862772 BDUGUHDGXKSCSD-UHFFFAOYSA-N 259.353 3.596 0 50 CHAA c1ccc2c(c1)OC1(CCC1)C[C@H]2NCc1ccoc1 176634330 IAYRRHGBMCQLMN-OAHLLOKOSA-N 269.344 3.816 0 50 CHAA C[n+]1cccc([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@H]32)c1 245380112 RSUINDYISXUKNH-MANSERQUSA-N 284.423 3.868 0 50 CHAA biogenic C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@@]2(C)CCC[C@H]12 257346172 TUAKQCBZMOACQA-LIEHMFRQSA-N 292.463 3.751 0 50 CHAA C[C@H]1C[C@H](C(=O)N2CC(CC(F)F)C2)CC(C)(C)C1 335499333 FUIFGWDEPVCPKP-JQWIXIFHSA-N 273.367 3.562 0 50 CHAA CCCc1cc(NC(=O)C[C@@H]2C[C@H]2c2ccccc2)n(C)n1 341503338 WETPYSHTJPHDBG-HOCLYGCPSA-N 297.402 3.505 0 50 CHAA CO[C@@H](C)CN(C)Cc1ccc(Oc2ccccc2)o1 348839802 YDRRPOJURNWBCU-ZDUSSCGKSA-N 275.348 3.539 0 50 CHAA CCCOC[C@@H]1CCN(Cc2ccc(F)cc2Cl)C1 670446923 CJBBQAGCMCAOBX-GFCCVEGCSA-N 285.790 3.728 0 50 CHAA CC(=O)c1ccc(-c2scnc2C)cc1Cl 699928151 OGOVFZUDQXVZKC-UHFFFAOYSA-N 251.738 3.975 0 50 CHAA FC(F)(F)[C@H]1CCC[C@@H](c2nnc(-c3ccncc3)o2)C1 1322295352 ARYJSIIBLWSDHA-MNOVXSKESA-N 297.280 3.968 0 50 CHAA CN(CC[C@@H]1CCCCO1)c1nccc2ccccc12 1506397562 WFEADDIHGAOZBU-HNNXBMFYSA-N 270.376 3.630 0 50 CHAA COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C 166291 CZHCDUHYBAUDOG-UHFFFAOYSA-N 267.737 3.559 0 50 CHAA CCOc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 332277 KTNPXXPLEMDHRT-UHFFFAOYSA-N 296.775 3.572 0 50 CHAA CCc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C 365101 GXRKOWLYCZBSOB-CQSZACIVSA-N 283.371 3.963 0 50 CHAA C[C@@H](OC(=O)c1ccccc1C(=O)O)[C@H](C)c1ccccc1 390819 MECVHYVOTUSIFV-QWHCGFSZSA-N 298.338 3.734 0 50 CHAA COc1ccc(CNC(=O)c2ccc(C)cc2Cl)cc1 458205 TXFYAKFWIGXQKE-UHFFFAOYSA-N 289.762 3.587 0 50 CHAA O=C(Nc1nc2ccc(F)cc2s1)c1cccs1 1268358 MEKBZXCCVZGVRJ-UHFFFAOYSA-N 278.333 3.749 0 50 CHAA CCC(=O)c1ccc(OCCCN2CCCCC2)cc1 2009078 LTAJHAFDPKOAJV-UHFFFAOYSA-N 275.392 3.534 0 50 CHAA Cc1ccc(S(=O)(=O)Oc2cccc3ccccc23)cc1 2142315 IAMYQZXSUPCVDX-UHFFFAOYSA-N 298.363 3.916 0 50 CHAA Cc1c(Cl)cccc1NC(=O)c1ccccc1C(=O)O 2490701 GQCLHBMPPLQYMC-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA C[C@H]1CCCN(CCOc2ccc(Br)cc2)C1 4845462 PKWKAMXYVZMMRJ-LBPRGKRZSA-N 298.224 3.560 0 50 CHAA c1cc2c(cc1CN1CCC[C@H]3CCCC[C@@H]31)OCO2 4989014 FBTJXUABPIYEHS-CABCVRRESA-N 273.376 3.570 0 50 CHAA O=C(Nc1ccc(F)cc1)c1cc(F)c(F)c(F)c1F 7639013 MLTRMZPHSKLLGV-UHFFFAOYSA-N 287.187 3.634 0 50 CHAA COc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1 16903875 ONFAPXZYPHQRKQ-UHFFFAOYSA-N 288.734 3.804 0 50 CHAA Cc1cccc(OCCN2CCC[C@@H]2c2ccccn2)c1 19220080 GGHNDQZFMWYFHL-GOSISDBHSA-N 282.387 3.606 0 50 CHAA Cc1cc([C@@H]2CCCN2C(=O)Nc2cccc(C)c2C)no1 43136126 GSECRYNUIQOABW-INIZCTEOSA-N 299.374 3.969 0 50 CHAA Cc1ccnc(C[C@@H](C)N(C)Cc2sccc2C)c1 55325309 HEXMBZRJXBZWSD-CQSZACIVSA-N 274.433 3.823 0 50 CHAA O=C1CCCCCN1Cc1cc(F)ccc1C(F)(F)F 95520190 HBZJYPCYOGHGDB-UHFFFAOYSA-N 289.272 3.747 0 50 CHAA CC(C)(C)NC(=O)N1CCCCC[C@@H]1c1ccco1 157310732 WENUJUPGJNSKTD-GFCCVEGCSA-N 264.369 3.705 0 50 CHAA Cc1cc(C)c2c(c1)CCN(C(=O)Nc1ccnc(C)c1)C2 189255710 DZPREROWXAMZEW-UHFFFAOYSA-N 295.386 3.597 0 50 CHAA CCc1nccc(CN2CCCC[C@@H]2c2cccc(F)c2)n1 216280222 LSLGCNCCHTXPLF-QGZVFWFLSA-N 299.393 3.905 0 50 CHAA CC(C)[C@H](N[C@H]1C[C@H](C)N(C2CC2)C1)c1ccccc1 240551652 GVDOJAIWRYDSMD-ZVZYQTTQSA-N 272.436 3.599 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(C)cc2)nc1Cl 263623925 LWEMIUGJKWDKJA-UHFFFAOYSA-N 275.735 3.887 0 50 CHAA O=C(Nc1nc(-c2ccco2)cs1)[C@@H]1CC12CCCC2 353775032 HUKDMVFBDZELLC-JTQLQIEISA-N 288.372 3.922 0 50 CHAA Cc1noc(C)c1CN1CC(C)(C)c2ccccc21 675127045 ZCFFUFYSKUXMMJ-UHFFFAOYSA-N 256.349 3.589 0 50 CHAA CCCC(=O)N1CCC[C@@H](n2c(CC)nc3ccccc32)C1 776572613 YIYYAGMPYIVPNM-CQSZACIVSA-N 299.418 3.562 0 50 CHAA CCSC[C@@H](C)NCc1coc(-c2ccccc2)n1 823421485 YMNVJMORGBMYNK-GFCCVEGCSA-N 276.405 3.573 0 50 CHAA CCCC[C@@H]1C=CCN1Cc1c(OC)cccc1OC 1506416037 SGUPKXUIAGFYHE-CQSZACIVSA-N 275.392 3.634 0 50 CHAA CC(C)[C@@H](NCc1ccccc1)c1cccc(C=O)c1 1875390127 NYEJNRSOYUXXKD-GOSISDBHSA-N 267.372 3.986 0 50 CHAA O=C1CCCc2c(/C=C/c3cccc(F)c3)cncc21 2325854860 YRHIGMGYRDLNFR-BQYQJAHWSA-N 267.303 3.910 0 50 CHAA Cc1c[nH]cc(Cl)c1=NCCCCOc1ccccc1 2325873936 ZMXVPRFUFKJCPH-UHFFFAOYSA-N 290.794 3.736 0 50 CHAA CC(=O)Oc1c(C(C)(C)C)ccc(C(C)(C)C)c1O 297217 JUYLALHUQXXUMS-UHFFFAOYSA-N 264.365 3.913 0 50 CHAA CCOc1ccccc1NC(=O)[C@H]1C[C@H]1c1ccccc1 476036 BQCZYGSHJXLCRQ-GJZGRUSLSA-N 281.355 3.828 0 50 CHAA O=C(NC(=S)c1cccc2ccccc12)N1CCCCC1 613236 ZLJBXNYDXGWKEA-UHFFFAOYSA-N 298.411 3.711 0 50 CHAA Cc1cccc2sc(NC(=O)c3ccccc3F)nc12 614974 XOKFVJKYUGIQLE-UHFFFAOYSA-N 286.331 3.996 0 50 CHAA O=C(Nc1ccon1)c1sc2ccccc2c1Cl 1054929 RNAARTDCQXPEHJ-UHFFFAOYSA-N 278.720 3.795 0 50 CHAA aggregator O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)s1 1240063 JQRLAWQPNSPNPH-UHFFFAOYSA-N 296.355 3.849 0 50 CHAA Cc1ccc(OCCCCCN2CCCC2)cc1C 2494227 GLWAKYNDCFOQKM-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA Cc1cnc(NC(=O)c2c(-c3ccccc3)noc2C)s1 2628809 QDXQWSFLBXPZNW-UHFFFAOYSA-N 299.355 3.667 0 50 CHAA Cc1cccc(NC(=O)C(=O)c2c[nH]c3ccccc23)c1C 4163235 QGCOTLSTBMPNEL-UHFFFAOYSA-N 292.338 3.606 0 50 CHAA COc1ccc(NC(=O)CCc2ccc(C)cc2)c(OC)c1 8849052 GXAKBBYUVWHCJL-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA CCc1c[nH]nc1[C@@H]1CCCN(C[C@H]2CC=CCC2)C1 20453045 VKIFRHJNCNERMG-GOEBONIOSA-N 273.424 3.508 0 50 CHAA Cc1ccc(S[C@@H](C)CN(C)C2CCOCC2)cc1 20998137 IFQDMHBPNJULMY-AWEZNQCLSA-N 279.449 3.586 0 50 CHAA COc1cccc(NC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 101807336 XADCVSJYYXXUHF-WFGGJUAMSA-N 288.391 3.641 0 50 CHAA COc1ccc2c(c1)CCC[C@H]2NC(=O)Nc1ccccc1 20540401 RROJMTVFTDJNFB-QGZVFWFLSA-N 296.370 3.894 0 50 CHAA Cc1nc(C)c(C)c(-c2cc(F)cc3cccnc23)n1 215070670 OUESKTPOQSJTQS-UHFFFAOYSA-N 267.307 3.756 0 50 CHAA COc1ccc(C=O)cc1COc1ccc2cccnc2c1 71325853 AGQNJEZRXXDVCP-UHFFFAOYSA-N 293.322 3.635 0 50 CHAA CC(C)Oc1ccc(Nc2cc(Cl)ncn2)cc1 48631106 FCHHGLRVYUJLMS-UHFFFAOYSA-N 263.728 3.661 0 50 CHAA Cc1cccc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)n1 71761245 ATDYOWPWZYUHOJ-KRWDZBQOSA-N 296.414 3.837 0 50 CHAA CCCc1nccn1Cc1cnc(Cl)cc1Cl 159785800 MGEZCADBBCJAIU-UHFFFAOYSA-N 270.163 3.586 0 50 CHAA Brc1cccnc1OC1CCCCC1 42376361 MRLXXXWDNUYXNT-UHFFFAOYSA-N 256.143 3.556 0 50 CHAA NC[C@@H](CCCCc1ccccc1)Oc1ccccc1 96027225 NYYWDYFOQIUSPR-GOSISDBHSA-N 269.388 3.806 0 50 CHAA Fc1cc(F)cc(-c2noc(C(Cl)(Cl)Cl)n2)c1 526055999 OXPWQNPEICBOJR-UHFFFAOYSA-N 299.491 3.842 0 50 CHAA CC/C=C/CC(=O)N[C@H](CC(C)C)c1cccnc1 252498923 RQSISSNDOACPGB-LLYBFZRZSA-N 260.381 3.641 0 50 CHAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc2ccccc2o1 670466674 QCVPWIGXNZDJKS-FICVDOATSA-N 271.360 3.575 0 50 CHAA CC(C)C[N@]1C[C@@H]1COc1ccc(Oc2ccccn2)cc1 1875381531 XZXXVKGDBBESDH-FOIQADDNSA-N 298.386 3.593 0 50 CHAA CCOC(=O)c1c(-c2ccc(C)cc2)noc1C(F)(F)F 95100088 LIBUZCHQSQJJJV-UHFFFAOYSA-N 299.248 3.846 0 50 CHAA in-vitro CC(C)(C)[C@H]1CN(C(=O)c2ccnc(O)c2)c2ccccc21 278492039 VVNLXVZZOGMJMR-AWEZNQCLSA-N 296.370 3.577 0 50 CHAA Cc1cc(C)n2ncc(-c3cccc(Cl)c3)c2n1 4988631 PQUAPVKMRDYBMW-UHFFFAOYSA-N 257.724 3.667 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@H](C(C)C)CC2)no1 122058838 UKYNKTCOTRFOQY-ZDUSSCGKSA-N 278.396 3.696 0 50 CHAA CC(C)c1noc(C2CCN([C@H]3CCC(C)(C)C3)CC2)n1 1857711044 YGCHKFWUSCJYKT-AWEZNQCLSA-N 291.439 3.951 0 50 CHAA COc1ccc(CN(C)CCc2ccccc2)cc1C 23281490 GOAGIAZVECOABQ-UHFFFAOYSA-N 269.388 3.678 0 50 CHAA COc1cccc(CNCCc2cccc(Cl)c2)c1 23550125 LFRLOHMCAKEPLG-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA C[C@H](c1cccnc1)N(C)C(=O)c1cc(Cl)ccc1F 68170265 JGCSFLZIXNVWPX-SNVBAGLBSA-N 292.741 3.707 0 50 CHAA CCC1(CC)CCC(N[C@H]2CCc3nccn3C2)CC1 651697660 OHYOWSQXAAZWOG-HNNXBMFYSA-N 275.440 3.537 0 50 CHAA C[C@@H]1CCc2nc3sc4c(c3c(N)c2C1)CCCC4 99888 ASNZHKJGGYRNAY-SECBINFHSA-N 272.417 3.882 0 50 CHAA aggregator CC(C)c1ccc([C@@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)cc1 2325864083 GJYYYVNIEMSURV-RKVPGOIHSA-N 299.462 3.931 0 50 CHAA Cc1cc(C)cc(NC(=O)/C=C/c2ccccc2)c1 46205 QAXNLTINQBYSCS-CMDGGOBGSA-N 251.329 3.955 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1F 183562 LZZHTJCVKKTOKP-OAHLLOKOSA-N 291.297 3.761 0 50 CHAA Cc1ccc2cc(C)c(NCc3ccccn3)nc2c1 298297 CENZLLHCYYRWIZ-UHFFFAOYSA-N 263.344 3.859 0 50 CHAA CC(C)c1ccccc1NS(=O)(=O)c1ccccc1 318449 WRCQNJCVNSDCDE-UHFFFAOYSA-N 275.373 3.611 0 50 CHAA CSc1cccc(NC(=O)c2ccccc2C)c1 363450 JHFSNIKNPWCGSM-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA CCc1ccc(S(=O)(=O)c2ccccc2)c(CC)c1 399891 RPINYBMINZTSNJ-UHFFFAOYSA-N 274.385 3.644 0 50 CHAA C[C@H](NC(=O)N[C@H](C)Cc1ccccc1)c1ccccc1 405224 BAVCMBHFOQFOSV-CABCVRRESA-N 282.387 3.678 0 50 CHAA O=C(CSCc1ccc(Cl)cc1)NC1CCCC1 443704 ZBUJNSXNEDGKGV-UHFFFAOYSA-N 283.824 3.632 0 50 CHAA COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1OC 1612318 PGNACKMMQGBVTN-SNAWJCMRSA-N 286.327 3.588 0 50 CHAA endogenous,in-man Cc1cc(C(=O)O)cc(C)c1OCc1ccccc1 2564421 JABUPJCJZZNUFK-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA in-vitro CCn1c([C@@H]2C[C@@H]2c2ccc(Cl)cc2)n[nH]c1=S 2573490 XQXSDEDZHJIUCK-GHMZBOCLSA-N 279.796 3.885 0 50 CHAA Cc1cc(OCCOc2ccc(C=O)cc2)ccc1Cl 2866704 CKQDCFPROYPUQT-UHFFFAOYSA-N 290.746 3.919 0 50 CHAA CCCOc1cc2oc(=O)cc(CC)c2cc1Cl 2902409 FYZWBASIKXHEMU-UHFFFAOYSA-N 266.724 3.798 0 50 CHAA O=C(O)CC1(c2ccccc2)C2CC3CC(C2)CC1C3 3125730 UOHUGQYVSQANTJ-UHFFFAOYSA-N 270.372 3.855 0 50 CHAA OCC[C@H]1CCCCN1C1CCC(c2ccccc2)CC1 3683631 HCZSDGPQYGTUJG-JLAWEPINSA-N 287.447 3.950 0 50 CHAA Cc1onc(-c2c(Cl)cccc2Cl)c1C=O 4288378 ANMKENNHBMIBJC-UHFFFAOYSA-N 256.088 3.769 0 50 CHAA CCn1c(CSCc2ccc(C)cc2)n[nH]c1=S 5909229 IRLRUMYADILFSP-UHFFFAOYSA-N 279.434 3.702 0 50 CHAA Cc1cccc(CC(=O)Nc2cc(F)ccc2C)c1 6698887 QLUJKYSKBWCMEB-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CSCCCNCc1c[nH]nc1-c1ccc(C)c(C)c1 11935896 INNHBUDKGBIUHL-UHFFFAOYSA-N 289.448 3.536 0 50 CHAA CCOC(=O)CCCSc1ccc(Cl)cc1 34451628 HODNBGXAXJIWTP-UHFFFAOYSA-N 258.770 3.775 0 50 CHAA Cc1nn(-c2ccccc2)c(C)c1CNC1CCCC1 35161812 WGJUMEIZGYYDPY-UHFFFAOYSA-N 269.392 3.521 0 50 CHAA CCc1cccc(C)c1NC(=O)C(C)(C)Br 41715021 FRNPHBDQUVGVAW-UHFFFAOYSA-N 284.197 3.669 0 50 CHAA Cn1ncc2[nH]c(-c3cccc4c3oc3ccccc34)nc21 48435673 LEOGCBOSBLJGOT-UHFFFAOYSA-N 288.310 3.863 0 50 CHAA Cc1cccc(C)c1NC(=O)CCc1ccc2c(c1)OCO2 57536309 UXPXAIAHHIVHAA-UHFFFAOYSA-N 297.354 3.603 0 50 CHAA COC(=O)c1cccc(-c2cccc(C(F)(F)F)n2)c1 65467825 MCTRAALDSMDXNF-UHFFFAOYSA-N 281.233 3.554 0 50 CHAA Oc1cc(CC[C@H]2CCCCN2)cc(-c2ccncc2)c1 71524609 GNOSEAFVRFCKGK-QGZVFWFLSA-N 282.387 3.529 0 50 CHAA Cc1cc(C)cc(Oc2ccc(CC(=O)O)cc2)c1 71577491 NJMRDOHTRCIPNA-UHFFFAOYSA-N 256.301 3.723 0 50 CHAA CC[C@@H](c1ccccc1)c1nn2c(C(C)C)nnc2s1 71760125 YOJBHKGPSFJFIZ-LBPRGKRZSA-N 286.404 3.851 0 50 CHAA CCCCNC(=O)N1CCC[C@@](C)(c2ccccc2)C1 91849297 WVPUWLUACHXUTM-QGZVFWFLSA-N 274.408 3.550 0 50 CHAA Cc1ccc2c(Cl)ccnc2c1Br 132056323 NJFZDDUXYKTBJH-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA COc1ccccc1[C@H](NCc1cccnc1)c1ccco1 151135835 IWGQLFKCBGUQNL-SFHVURJKSA-N 294.354 3.562 0 50 CHAA Cc1nc2cc(-c3ncnc4ccsc34)ccc2o1 200547490 DANACMSXSJUNKN-UHFFFAOYSA-N 267.313 3.808 0 50 CHAA COc1cccc(OC)c1C(=O)O[C@@H]1C[C@@H](C)C[C@@H](C)C1 247897788 XXFPTSPXHSBOAV-ITGUQSILSA-N 292.375 3.685 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1[C@H](O)CC2=O 254759076 NDMWORHBIUVARH-ICBVEPOKSA-N 290.447 3.959 0 50 CHAA CC[C@H](NC(=O)C1C(C)(C)C1(C)C)c1ccc(C)cn1 584887370 CZHXLEOGGHSVOJ-LBPRGKRZSA-N 274.408 3.640 0 50 CHAA CC(C)Cn1ncc(N[C@H]2CCCn3nccc32)c1C1CC1 658016677 YUVZSVBSNWRQEA-AWEZNQCLSA-N 299.422 3.560 0 50 CHAA FC(F)(F)Sc1ccccc1CNCC1CC1 725270369 JCFLXIGADUNYGE-UHFFFAOYSA-N 261.312 3.798 0 50 CHAA Cc1cccc2c1[C@H](NCC1(O)CCC(F)(F)CC1)CC2 926725235 RJEBSXQDEZOMTL-CQSZACIVSA-N 295.373 3.512 0 50 CHAA CCC[C@@H](Nc1ncc(C)c(N(C)C)n1)c1ccccc1 1529103402 AXHIKJNVLPNHAS-OAHLLOKOSA-N 284.407 3.804 0 50 CHAA O=C(c1c(F)cccc1C1CC1)N1CC[C@@H](C2CCC2)C1 1875342810 IGPIXSLPOUGYIE-CQSZACIVSA-N 287.378 3.965 0 50 CHAA Cc1ccc(C(=O)CCNc2ccc(Cl)cc2)o1 229540 VLAWLVRLAGICJY-UHFFFAOYSA-N 263.724 3.926 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1 276265 CGYRALALOIPHLN-UHFFFAOYSA-N 259.136 3.621 0 50 CHAA C[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)(C)C 407528 YTXPIKYLYJHEFI-SECBINFHSA-N 254.761 3.896 0 50 CHAA O=C(CSc1ccc(Cl)cc1)N1CCCCCC1 452738 IPAAWGWQIHBLBZ-UHFFFAOYSA-N 283.824 3.835 0 50 CHAA O[C@@H]1CCCC[C@H]1Sc1nc2ccccc2s1 470158 IPCPHLYCAQONTG-ZYHUDNBSSA-N 265.403 3.692 0 50 CHAA O=C(Nc1nccs1)c1cc2c(s1)CCCCC2 3452086 HVPYIGDBJPWPPA-UHFFFAOYSA-N 278.402 3.726 0 50 CHAA CCOc1ccc(NC(=O)NCc2ccc(F)cc2)cc1 6728566 XQAJTIOPRKNBBO-UHFFFAOYSA-N 288.322 3.546 0 50 CHAA CCc1cc(-c2cccc(-c3cc[nH]n3)c2)ccc1N 23368902 UDZDNGAYNFFJTM-UHFFFAOYSA-N 263.344 3.888 0 50 CHAA Cc1noc(-c2ccc(NC(=O)C3CCCCC3)cc2)n1 62578832 VICJQVLFHJQUFD-UHFFFAOYSA-N 285.347 3.564 0 50 CHAA CC1(C)OC(=O)[C@@H](c2ccc(OCc3ccccc3)cc2)O1 25758295 FZGVYIJYPVMENR-MRXNPFEDSA-N 298.338 3.616 0 50 CHAA CC[C@H](NC(=O)Cc1ccc(OC)cc1)c1ccc(C)cc1 2762479 UQOXQWCKPZEKNJ-SFHVURJKSA-N 297.398 3.814 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2ccoc2C)cc1 6731138 LURJGTXXDJDBRP-NSHDSACASA-N 257.333 3.641 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)Nc2cnccn2)cc1 6730489 AEDNDYCJWUOKSB-NSHDSACASA-N 270.336 3.634 0 50 CHAA CCN(Cc1cnc(-c2ccccn2)nc1)C1CCCCC1 219170471 SGAUWLNOJXHKTR-UHFFFAOYSA-N 296.418 3.693 0 50 CHAA Cc1nc2cc(C(F)(F)F)cc(Br)c2n1C 217049192 AFBDBAGHGGTDPY-UHFFFAOYSA-N 293.086 3.663 0 50 CHAA Brc1ccc2cncc(Br)c2c1 221099753 WLXBEBYSRQOBKV-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA COC(=O)c1cc(OC(C)(C)C)cc(OC(C)(C)C)c1 44124069 QWAHZUGRZZKRAB-UHFFFAOYSA-N 280.364 3.828 0 50 CHAA CC1(C)[C@@H]2C[C@H]3[C@@H](C[C@H]21)C3(Br)Br 230111563 OHSGNHWOJHOBMZ-XUTVFYLZSA-N 294.030 3.785 0 50 CHAA CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1 96028206 CENKYMQRVLVTLY-GOSISDBHSA-N 262.356 3.745 0 50 CHAA Fc1cc(Br)c(F)c(C(F)(F)F)c1 263624158 NZBVTMOHTWCRNG-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA CN(CCCC1CCCC1)C(=O)c1cc(O)ccc1F 584893712 RIXKACXRNBPGSR-UHFFFAOYSA-N 279.355 3.574 0 50 CHAA CN(C)c1cccc(OC[C@H](O)c2ccc(Cl)cc2)c1 153994809 JMNYQBUGSXZMPW-INIZCTEOSA-N 291.778 3.518 0 50 CHAA Cc1nc2nccnc2cc1-c1cccc2ccoc12 1875347925 YQQFOMXRTHDGLZ-UHFFFAOYSA-N 261.284 3.746 0 50 CHAA O=C(Nc1nccc2ccncc12)[C@@H]1CCC=CCCC1 898631879 PJCCKIHQWNEDMU-CQSZACIVSA-N 281.359 3.705 0 50 CHAA Cc1cc(C(=O)N(CC(C)(C)C)c2ccccc2)no1 408514160 IQOKUALHHBWKRA-UHFFFAOYSA-N 272.348 3.676 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1 94193 CTHPSUMQVDFLJZ-RMKNXTFCSA-N 281.355 3.964 0 50 CHAA biogenic O[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]2C1 1775978199 COHUTBWKEDBMHX-ACDBMABISA-N 293.410 3.556 0 50 CHAA Cc1cccc(CN2CCC[C@@H](Nc3ccc(F)cc3)C2)n1 12448128 YQAJEANRKGUCNZ-GOSISDBHSA-N 299.393 3.606 0 50 CHAA Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1C 16579873 DDAQCYPHVOYGNI-UHFFFAOYSA-N 272.348 3.841 0 50 CHAA CCCCOc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1 16602968 YOZJVDPVGBMUBS-CQSZACIVSA-N 298.386 3.752 0 50 CHAA Cc1c(C)c2c(c(C)c1/C=C/C(=O)O)CCC2(C)C 5378251 XZROTEMBSKVEKV-VOTSOKGWSA-N 258.361 3.933 0 50 CHAA Cc1cccc(NC(=O)c2cccc(-n3cccn3)c2)c1C 116615294 AOTBSFCELSWHPV-UHFFFAOYSA-N 291.354 3.741 0 50 CHAA Cc1ccc2cc(-c3cnc4c(c3)CCN4C)ccc2n1 1875250010 QXPXLVQEFZOMND-UHFFFAOYSA-N 275.355 3.598 0 50 CHAA C[C@H](O)c1nc2ccccc2n1Cc1cccc(Cl)c1 1926774 YMSHCWRVLOEFFV-NSHDSACASA-N 286.762 3.791 0 50 CHAA Cc1cnnc(-c2ccccc2OC(F)(F)F)c1C 2100539447 IUWAGKRKMBXURE-UHFFFAOYSA-N 268.238 3.659 0 50 CHAA COc1ccccc1NCc1ccc(-n2ccnc2)c(F)c1 2325720886 CTEJSXOWDKWVLE-UHFFFAOYSA-N 297.333 3.632 0 50 CHAA O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1cc(C2CC2)on1 241846661 SMQITXNPKYOHAY-HUUCEWRRSA-N 296.370 3.618 0 50 CHAA COc1ccc(NCc2ccccc2C)cc1OC 279653 WHDFDPRHNZTAQF-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc(N(C)C)cc1 400257 GZRPTMMGCJQUOR-UHFFFAOYSA-N 283.375 3.959 0 50 CHAA CCC(CC)C(=O)N1c2ccc(F)cc2CC[C@H]1C 442254 BAYXOKMAYNTURN-LLVKDONJSA-N 263.356 3.930 0 50 CHAA COc1ccccc1NC(=O)[C@H](C)Oc1cccc(C)c1C 464788 QDOXMXUXSNQLME-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA COc1ccc(Cl)cc1NC(=O)NCc1cccs1 609112 FBOBCUZXTZGRQW-UHFFFAOYSA-N 296.779 3.732 0 50 CHAA CCCCOc1ccc2c3c(c(=O)oc2c1C)CCC3 1797564 SIBCBNXLOXIQJU-UHFFFAOYSA-N 272.344 3.769 0 50 CHAA CCCCOc1ccc(C(=O)N2CCCCCC2)cc1 2880834 UWWDSRUPBRICQT-UHFFFAOYSA-N 275.392 3.882 0 50 CHAA CC(=O)Oc1ccc(C(=O)N[C@H](C)CCCC(C)C)cc1 2989790 PVCNFEJIDOJQIZ-CYBMUJFWSA-N 291.391 3.557 0 50 CHAA Cc1ccc(-c2nn3c(C(C)C)nnc3s2)cc1C 4487545 POUFTULJEPMUOB-UHFFFAOYSA-N 272.377 3.593 0 50 CHAA CCCOc1ccc2c(CCC)cc(=O)oc2c1C 4725265 KTFIBTAQZXAWQU-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA COc1cccc([C@H](C)NC(=O)Nc2ccc(F)cc2)c1 6699358 QGBFHEDAQKDOSK-NSHDSACASA-N 288.322 3.717 0 50 CHAA Fc1ccccc1CN1CCN(C2CCCCCC2)CC1 19359621 GJVQQFLJKSBZDK-UHFFFAOYSA-N 290.426 3.666 0 50 CHAA CC(C)O[C@H](C)c1nncn1-c1cccc2ccccc12 67605479 IIJDBXYXWMYWEB-CYBMUJFWSA-N 281.359 3.907 0 50 CHAA Cc1cc(C)c(C2=NO[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c(C)c1 169295149 WKLZNTYMDOPBSE-HPZZRFSDSA-N 255.361 3.761 0 50 CHAA in-vitro Clc1ccsc1CN1CCC(c2ccn[nH]2)CC1 194371042 PXWYGYXZBMHYSL-UHFFFAOYSA-N 281.812 3.504 0 50 CHAA CCOC(=O)Cc1cc(Cl)cc(Cl)c1OC(F)F 263623182 FKTRRDCALDOQBL-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA CO[C@H](c1nc(-c2cc3cc(C)ccc3o2)no1)C1CC1 289255592 QHSPSMHDMMJWKD-AWEZNQCLSA-N 284.315 3.889 0 50 CHAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)C(C)(C)C 311134537 DLTCJABWGZDABZ-UHFFFAOYSA-N 278.352 3.657 0 50 CHAA OCc1ncc(-c2ccc(OC3CCCC3)cc2)cc1F 630052308 UWKRVQAKBYOORC-UHFFFAOYSA-N 287.334 3.701 0 50 CHAA COCC1(c2noc(/C(C)=C/c3ccco3)n2)CCCC1 656042010 TULZZOLORUUSAM-ZRDIBKRKSA-N 288.347 3.681 0 50 CHAA Cc1[nH]nc(NCc2ccc(C(F)(F)F)s2)c1C 1663295732 VYZFFYKQOGCZGE-UHFFFAOYSA-N 275.299 3.719 0 50 CHAA CC(=O)N1c2ccccc2[C@]2(C)[C@H](C1(C)C)C2(Cl)Cl 55095 SLIIAUTXRQDXIK-GXTWGEPZSA-N 298.213 3.893 0 50 CHAA Cc1ccc(C)c(COc2ccc3ccc(=O)oc3c2)c1 82459 VBHKLKYEHPKXCO-UHFFFAOYSA-N 280.323 3.989 0 50 CHAA biogenic O=C1Cc2ccccc2[C@H](c2ccc(Cl)cc2Cl)N1 163617 NJIHDHXJLLDNCY-OAHLLOKOSA-N 292.165 3.755 0 50 CHAA Fc1ccc(NC(=S)NC2CCCCCC2)cc1 307086 AYIFJQRLXUIPRI-UHFFFAOYSA-N 266.385 3.835 0 50 CHAA CCc1cccc(NC(=O)CCc2ccccc2)c1 441542 AVGBBRJYKOOIPF-UHFFFAOYSA-N 253.345 3.820 0 50 CHAA CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 454065 UWEPGNDDAIRWGC-UHFFFAOYSA-N 292.338 3.716 0 50 CHAA COc1ccc(-c2cc3ccccn3c2C)cc1OC 1152754 WHEWDHYQABBIKI-UHFFFAOYSA-N 267.328 3.932 0 50 CHAA COC(=O)c1ccc(SCc2cnc(Cl)s2)cc1 1393661 RAYJYCQGJDDKRN-UHFFFAOYSA-N 299.804 3.875 0 50 CHAA COc1cccc(C(=O)Nc2cc(C)cc(C)c2)c1 2080129 YOYXSQKGMBWPGK-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CC(C)(C)CC(C)(C)NCc1ccc2c(c1)OCO2 2881993 ZUVZCSDROMMRSK-UHFFFAOYSA-N 263.381 3.720 0 50 CHAA COc1cc(NC(=O)c2ccccc2)c(C)cc1[N+]#N 3861467 NWJZRZVLSHYKLM-UHFFFAOYSA-O 268.296 3.741 0 50 CHAA Cc1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1 4870548 QMVHJHNHYSVTSC-UHFFFAOYSA-N 250.301 3.758 0 50 CHAA CC(C)(C)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 6701056 CDCXHMZGHPYCOS-UHFFFAOYSA-N 295.342 3.874 0 50 CHAA CCCCS(=O)(=O)Nc1cc(C(C)(C)C)ccc1OC 13322997 KVKBBKGGOJXQPL-UHFFFAOYSA-N 299.436 3.535 0 50 CHAA Cc1ccc(F)cc1-c1cccc(C(=O)c2nccn2C)c1 32534964 TWIAVBRJQJUSKK-UHFFFAOYSA-N 294.329 3.766 0 50 CHAA CCOc1ccc2c(c1)c(C=O)cn2Cc1ccccc1 34925333 ZYFQOLDRMSYFGC-UHFFFAOYSA-N 279.339 3.901 0 50 CHAA CCc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)on2)cc1 64984567 RLNZLCTYWADBEW-INIZCTEOSA-N 299.374 3.914 0 50 CHAA Fc1ccc([C@H]2CCCCN2CCc2ccccn2)cc1 72170456 DZVRMRQGJVPLIS-GOSISDBHSA-N 284.378 3.990 0 50 CHAA CC(C)(C)n1cnc2cc(Br)c(F)c(F)c21 85477237 HLRTWXIBWGNBKD-UHFFFAOYSA-N 289.123 3.832 0 50 CHAA in-vitro CCCCn1nc(C2CCCC2)nc1[C@]1(C)CCCO1 96161385 WAROBRPOHOOVQE-INIZCTEOSA-N 277.412 3.761 0 50 CHAA COC[C@H]1CCCN1C(=O)c1cc(C)oc1-c1ccccc1 97655336 ZLYOXQXEGGCZES-OAHLLOKOSA-N 299.370 3.506 0 50 CHAA CCc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1O 100549439 INGHGUSHGXHYOH-UHFFFAOYSA-N 287.750 3.626 0 50 CHAA CC(C)[C@H](NC[C@@H]1CC=CCC1)c1nc(C2CC2)no1 122949979 JSERQIRYJMGKNG-OCCSQVGLSA-N 275.396 3.590 0 50 CHAA C[C@@H](Nc1cccc(OCCF)c1)c1ccc(F)cn1 170592795 XDSXZWJNGOVTOY-LLVKDONJSA-N 278.302 3.742 0 50 CHAA Fc1cccc(F)c1-c1nc(-c2cnccn2)cs1 225457132 FTIHBPAJVGDXGW-UHFFFAOYSA-N 275.283 3.545 0 50 CHAA C[C@H](Oc1ccc(F)cc1)c1ncc(Br)cn1 240454714 FYGXVJNUNHSSBK-QMMMGPOBSA-N 297.127 3.518 0 50 CHAA C[C@H]1CCC[C@H](O[C@@H](C)C(=O)NC[C@H]2CCC[C@@H](C)C2)C1 241586470 OWEXEDULHIJEPO-XAJHFOFHSA-N 295.467 3.913 0 50 CHAA CCOC(=O)[C@@H]1CC[C@@H](NC2CCC(C)(C)CC2)C[C@H]1C 252477857 WNQZBQCCYVWQBJ-FVQBIDKESA-N 295.467 3.913 0 50 CHAA Cc1cccc([C@H](C)NC(=O)N2CCCCCC2)c1 459220494 SMMZJBNWEPQSFB-AWEZNQCLSA-N 260.381 3.642 0 50 CHAA CC(C)N(C)C[C@H](C)NC1(Cc2ccc(Cl)cc2)CC1 1506419661 HLPDVJXRHCMLLI-AWEZNQCLSA-N 294.870 3.733 0 50 CHAA Cc1cnc(CN(Cc2ccc(F)cc2)CC(C)C)cn1 1506420236 ZEOILYFKZZGRPJ-UHFFFAOYSA-N 287.382 3.582 0 50 CHAA CC(C)c1ocnc1C(=O)N1CC[C@@H]1c1ccc(F)cc1 1857686289 PINUYRUOOIBGQK-CYBMUJFWSA-N 288.322 3.524 0 50 CHAA O=C(c1cc(C2CC2)ccn1)N1CC[C@@H](c2ccccc2)C1 1875290575 QOMCFSXODSRKDY-QGZVFWFLSA-N 292.382 3.589 0 50 CHAA O=C(NC[C@@H]1CCC2(CC2)C1)c1cc2c(cc1O)CCCC2 1875357866 ZONYNVOMNGUNDD-CYBMUJFWSA-N 299.414 3.581 0 50 CHAA CC(C)(C)N(Cc1ccccc1)C(=O)c1ccco1 185538 PZAPALPSWIIVMC-UHFFFAOYSA-N 257.333 3.721 0 50 CHAA Cc1c(NC(=O)C(C)C)cccc1-c1nc2ncccc2o1 238112 DKGFURKSNSQBAK-UHFFFAOYSA-N 295.342 3.793 0 50 CHAA CCN(CC)c1ccc2c(C)c(Cl)c(=O)oc2c1 362975 VSRUINQASTYMMO-UHFFFAOYSA-N 265.740 3.601 0 50 CHAA C[C@@H]1c2ccccc2-c2cc(C(=O)N(C)C)ccc21 391483 PUWXQEUHFMDYTN-LLVKDONJSA-N 251.329 3.521 0 50 CHAA Cn1c(SCC(=O)c2ccccc2)nc2ccccc21 442167 JZIDEMFXTQMVEA-UHFFFAOYSA-N 282.368 3.548 0 50 CHAA O=C(NCc1ccco1)c1cc2c(s1)CCCCC2 1055022 WAVAALKDBUCDKT-UHFFFAOYSA-N 275.373 3.540 0 50 CHAA aggregator COc1ccc(CCNCc2ccc(SC)cc2)cc1 1847621 OTIYKYJQMIKBKY-UHFFFAOYSA-N 287.428 3.749 0 50 CHAA O=C(CCCOc1ccccc1)Nc1ccc(F)cc1F 2990793 AHRCGOCDPDDYFP-UHFFFAOYSA-N 291.297 3.763 0 50 CHAA N=C(OCc1ccccc1)C(Cl)(Cl)Cl 4283803 HUZCTWYDQIQZPM-UHFFFAOYSA-N 252.528 3.551 0 50 CHAA O=C(c1c(F)cccc1Cl)N1CCc2ccccc2C1 4749325 WINPMACJKWGLEA-UHFFFAOYSA-N 289.737 3.678 0 50 CHAA Cc1ccccc1O[C@@H](C)C(=O)NCCC1=CCCCC1 4833235 DUBIIACQPWDQPT-HNNXBMFYSA-N 287.403 3.769 0 50 CHAA COc1ccccc1-c1nnc(S)n1-c1ccccc1C 6756134 IEUXGGFQPVONGV-UHFFFAOYSA-N 297.383 3.540 0 50 CHAA O[C@H]1CCCC[C@@]23C=CC[C@]2(C=CC3)CCCC[C@H]1O 101144152 VIWVEZZYZQTWKJ-VPLLLXJESA-N 276.420 3.735 0 50 CHAA C[C@@H]1NCc2c(sc3c2CCCC3)-n2cccc21 20865006 RNXJMUHDATVILC-JTQLQIEISA-N 258.390 3.582 0 50 CHAA CN(C(=O)OC(C)(C)C)c1ccc(Br)cc1 42384295 MUCSVQRHNPYUIE-UHFFFAOYSA-N 286.169 3.820 0 50 CHAA in-vitro CCN(CC)[C@@H](C)c1ccc(Br)cc1 110363853 HVRBOYHBUNISEY-JTQLQIEISA-N 256.187 3.852 0 50 CHAA C[C@@H](N[C@H](C)c1ccccc1Br)c1ncc[nH]1 138906256 OHEZFJCKQZNLSX-NXEZZACHSA-N 294.196 3.584 0 50 CHAA Cc1ccc(CNc2cncc(Br)c2)s1 157361316 YODFQOQXLCJXFJ-UHFFFAOYSA-N 283.194 3.826 0 50 CHAA c1ccc2c3c([nH]c2c1)CN(c1ccc2cc[nH]c2n1)CC3 72140254 IIMBMDQDMKRTMT-UHFFFAOYSA-N 288.354 3.607 0 50 CHAA O=C(NC1CC1)c1cccc(-c2ccc3[nH]ccc3c2)c1 426651393 UOSPUGOFUVOLJG-UHFFFAOYSA-N 276.339 3.727 0 50 CHAA Cc1sc(CC2CC2)nc1-c1ccc2c(c1)CC(=O)N2C 181311182 VHTMGWCCSRDHLF-UHFFFAOYSA-N 298.411 3.590 0 50 CHAA Cc1cc(Br)c(Br)c(F)c1F 263624308 PEJOUEKUDJUXAH-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA Cn1nnc2c(-c3cccc(OC(F)(F)F)c3)cccc21 1875317726 ASTWURRNKZRNKT-UHFFFAOYSA-N 293.248 3.534 0 50 CHAA Cc1cc(C(=O)N[C@H](c2ccccc2)c2cccnc2)co1 186615209 GJTXKJDBFNDXLZ-QGZVFWFLSA-N 292.338 3.502 0 50 CHAA Cc1cc(N2CC[C@H](Oc3ccc(Cl)cc3)C2)ccn1 549254135 RIWPXKYVXVXFBE-INIZCTEOSA-N 288.778 3.701 0 50 CHAA CCO[C@H](C)C(=O)OC1CCC(C(C)(C)C)CC1 170620456 NTSSOITWBLURLA-PNESKVBLSA-N 256.386 3.560 0 50 CHAA Cc1noc([C@H](NCc2ccc(C)c(Cl)c2)C(C)C)n1 195443120 GIWMPRCYVRPWJD-CQSZACIVSA-N 293.798 3.827 0 50 CHAA CCCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C 13330320 GEEUZZCYKGEPCM-UHFFFAOYSA-N 296.729 3.582 0 50 CHAA Cc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C(C)C)cc1 13746783 JPHCYERSGMBCJK-NSHDSACASA-N 286.375 3.906 0 50 CHAA CCCCn1nc2c3c(cccc3c1=O)-c1ccccc1-2 16607419 YCEFZCJDNIOYIF-UHFFFAOYSA-N 276.339 3.844 0 50 CHAA O[C@]12CCCC[C@@H]1[C@]1(O)CCCC[C@H]1C1(CCCCC1)O2 239046977 GATCEJCAKDSFNO-MVJTYMMSSA-N 294.435 3.520 0 50 CHAA Nc1ccc(Cl)cc1C(=O)Nc1ccccc1Cl 22164359 KTRRLGVJJDWQFY-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA CCOC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 146146 MJJZJQCDMKLAAV-MDWZMJQESA-N 295.338 3.515 0 50 CHAA Cc1ccc(NC(=O)CCC(=O)Nc2ccccc2C)cc1 367510 KNBVOWJAOGNWRR-UHFFFAOYSA-N 296.370 3.661 0 50 CHAA CC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1 386412 NPLRAWOBYDIQOC-UHFFFAOYSA-N 282.368 3.599 0 50 CHAA Cc1ccc(NC(=O)NCc2ccco2)cc1Cl 396510 XJDMHKRGUZZMRB-UHFFFAOYSA-N 264.712 3.563 0 50 CHAA COc1ccc(C)cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 433739 ILWFNCDBGMJBKA-HUUCEWRRSA-N 281.355 3.746 0 50 CHAA CC(=O)c1cnc2c(C)c(-c3ccc(C)cc3)nn2c1C 473103 AYIAMYOCADVPKN-UHFFFAOYSA-N 279.343 3.524 0 50 CHAA O=C(C[C@H](Cc1ccccc1)c1ccco1)N1CCCC1 488834 JROCYBGKCQAODK-INIZCTEOSA-N 283.371 3.618 0 50 CHAA biogenic CSc1ccccc1NC(=O)c1ccccc1C 515565 HKWBTEQOOYAVSM-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA BrC1(Br)[C@H]2C=CCCCC[C@@H]21 1618067 SNDYDXJCUVOMRX-YUMQZZPRSA-N 280.003 3.849 0 50 CHAA CCN(CC)CCCOc1ccc(Cl)c(C)c1 2490238 FYIUCCMZNNXCSS-UHFFFAOYSA-N 255.789 3.759 0 50 CHAA CCCCCCOC(=O)NC(C(F)(F)F)C(F)(F)F 2975526 CKQBGWOMNLBAHQ-UHFFFAOYSA-N 295.223 3.786 0 50 CHAA biogenic COc1ccc(/C=C/c2nc3ccccc3n2C)cc1 4003570 KYTAXLKGHVCDLJ-FMIVXFBMSA-N 264.328 3.752 0 50 CHAA CC(=O)c1ccc(OCCCCN2CCC[C@@H](C)C2)cc1 4841026 SPTZVLZQTDYVPD-OAHLLOKOSA-N 289.419 3.780 0 50 CHAA COc1ccccc1-c1cc(C(=O)O)c2cc(C)ccc2n1 6279269 CTAVRPPUWSMDEN-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA CCCSc1ccccc1C(=O)Nc1nnc(C)s1 6703090 BPIZXYXJVHBSBZ-UHFFFAOYSA-N 293.417 3.601 0 50 CHAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccco1 12380716 MVDXMNZXPFYXMM-CYBMUJFWSA-N 295.338 3.517 0 50 CHAA Fc1ccccc1CN1CCc2c([nH]c3ccccc23)C1 19595066 ZNSSXQRWNTUCCE-UHFFFAOYSA-N 280.346 3.865 0 50 CHAA c1cc(-c2cncnc2)cc(-c2ccn(CC3CCC3)n2)c1 20109572 POEXGINWISCQEX-UHFFFAOYSA-N 290.370 3.807 0 50 CHAA Cc1ccc(C(C)C)cc1OCCCCN1CCOCC1 20118479 FGSXHEGPVFYFJS-UHFFFAOYSA-N 291.435 3.610 0 50 CHAA C[C@H](CN(C)Cc1ccccc1)C(=O)c1ccccc1 53934924 OIVGLKASIPOPKY-OAHLLOKOSA-N 267.372 3.637 0 50 CHAA O=C(CCN1CCCCC1)C1(c2ccccc2)CCCC1 96028064 JVOOBTXSGGIGJH-UHFFFAOYSA-N 285.431 3.944 0 50 CHAA CC(C)(C)NCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 102198412 HHRYKEYUWVUYIQ-XJKCOSOUSA-N 253.430 3.606 0 50 CHAA Cc1occc1[S@@](=O)[C@H](C)c1ncc(C(C)(C)C)o1 170606444 NLBCWBDYOYMTSP-DGIBIBHMSA-N 281.377 3.742 0 50 CHAA C[C@@H]1CCC[C@H]1CC(=O)Nc1ccc2[nH]ccc2c1 187506267 SVVBRFLZVDXDQZ-NEPJUHHUSA-N 256.349 3.933 0 50 CHAA c1ccc([C@H]2COC(c3ccc4ccccc4n3)=N2)cc1 214669172 OIFADUQNTPUCKK-QGZVFWFLSA-N 274.323 3.753 0 50 CHAA Cc1nc2c(C(=O)OC3CCCCC3)cccc2o1 225395828 KPIZFINWZTZWGL-UHFFFAOYSA-N 259.305 3.626 0 50 CHAA C[C@H]1CC2(CCC2)CN1C(=O)c1cc2ccncc2s1 334818803 FIEOOQIWLASCCO-NSHDSACASA-N 286.400 3.701 0 50 CHAA COc1ncnc(C)c1-c1ccc([C@@H](C)N2CCCC2)cc1 426376293 HDPNVUGATAJFCB-CQSZACIVSA-N 297.402 3.617 0 50 CHAA CC(C)(C)CCNC(=O)N1CC(C)(C)[C@@H]1c1ccncc1 431806842 DKGPLHDTMWJEHA-AWEZNQCLSA-N 289.423 3.610 0 50 CHAA Cc1ccc2c(c1)OC(C)(C)C[C@H]2Nc1cncc(C)n1 1529119590 KFILDWKRQADSBD-CQSZACIVSA-N 283.375 3.808 0 50 CHAA COc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 129831 XPUFSOPGNYLKJQ-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA Cn1nc(-c2ccccc2)c(CO)c1Sc1ccccc1 169122 VJJVDUDIFMFYCO-UHFFFAOYSA-N 296.395 3.731 0 50 CHAA CC(C)C[C@@H](C)NC(=O)c1ccc(Br)cc1 362226 VKRHNZUDBBZGPR-SNVBAGLBSA-N 284.197 3.614 0 50 CHAA COc1cc(C=O)ccc1O[C@H](C)c1ccccc1 445272 SZWZIPIJZZFPKI-GFCCVEGCSA-N 256.301 3.648 0 50 CHAA Cc1cccc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1 476079 IFFHOUXGXNTMNV-UHFFFAOYSA-N 289.404 3.687 0 50 CHAA O=C(Nc1ncccc1Cl)c1ccc(Cl)cc1 550562 CIZOHRZXDNXRMC-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(Nc1c(F)cccc1F)c1ccc(Cl)cc1 616975 STULBSMHHJBNCE-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA COc1ccc(C(=O)CCNc2cc(C)cc(C)c2)cc1 1060396 OGUOZVMNVHYGGA-UHFFFAOYSA-N 283.371 3.997 0 50 CHAA c1ccc2cc(OCCCCNC[C@@H]3CCCO3)ccc2c1 3000856 FONWJGNXLRJIPB-IBGZPJMESA-N 299.414 3.767 0 50 CHAA Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 4215661 KBEZZLAAKIIPFK-NJAFHUGGSA-N 255.405 3.683 0 50 CHAA in-man COC(=O)[C@]1(C)CCC[C@]2(C)c3ccccc3C(=O)C[C@H]21 4532818 VLZCYMUKCICBKI-KBAYOESNSA-N 286.371 3.510 0 50 CHAA CCCOc1ccc(-c2nc(-c3ccncc3)no2)cc1 6697949 ASEJWCIBBAVTCL-UHFFFAOYSA-N 281.315 3.587 0 50 CHAA CC(C)Sc1ccccc1C(=O)NC1CCCC1 8481102 WMHYGZIESHXNQT-UHFFFAOYSA-N 263.406 3.860 0 50 CHAA c1ccc(COc2ccc([C@H]3NCCS3)cc2)cc1 8730102 FYAJTHNVORAUAP-INIZCTEOSA-N 271.385 3.601 0 50 CHAA O=C(Nc1cccc(OCCc2ccccc2)c1)C1CC1 10470424 LPTROWHCUCWJGK-UHFFFAOYSA-N 281.355 3.657 0 50 CHAA O=C(Nc1cccnc1)N(CC1CC1)c1ccccc1 12325063 FRKRQFHSHQBKRR-UHFFFAOYSA-N 267.332 3.530 0 50 CHAA CCCn1ncc2[nH]c(-c3cccc(C(F)(F)F)c3)nc21 19226740 CORKSHMFKBNYRS-UHFFFAOYSA-N 294.280 3.855 0 50 CHAA Clc1nc(Cl)c2c(Br)cccc2n1 26894520 JFJWOUKXMNABQC-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA C=CCOc1ccc(Br)cc1Br 34196056 BEILBPGDCMZRPS-UHFFFAOYSA-N 291.970 3.776 0 50 CHAA Cc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(C)c1 37400837 AKRYQRBODZLVKE-UHFFFAOYSA-N 266.300 3.545 0 50 CHAA Clc1cccc(N2CCN(Cc3ccsc3)CC2)c1 55543794 MACNPANYINLJSE-UHFFFAOYSA-N 292.835 3.724 0 50 CHAA C[C@H](Cc1ccccn1)N(C)Cc1cc2ccccc2o1 65381940 RHTQLJVUFOVOSB-CQSZACIVSA-N 280.371 3.891 0 50 CHAA FC(F)(F)CCOc1cccc(Br)c1 70234563 ZYKFBBWDGSWGBB-UHFFFAOYSA-N 269.060 3.780 0 50 CHAA OCCCCCCc1ccc2oc(C3CC3)nc2c1 82127346 ORLRMYRKPNSBHF-UHFFFAOYSA-N 259.349 3.800 0 50 CHAA N[C@@H](c1ccccc1)c1cccc(C(F)(F)F)c1F 94598820 BSFPICPZTDUAPU-ZDUSSCGKSA-N 269.241 3.893 0 50 CHAA CC(C)(C)n1nc(C2CCOCC2)nc1CC1CCCC1 96180312 RLRGOWLPEVJISE-UHFFFAOYSA-N 291.439 3.660 0 50 CHAA CC(C)c1cnc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)s1 189234808 YVVYQMBCYWZDTB-DOMZBBRYSA-N 296.480 3.807 0 50 CHAA Cc1cc([C@H](C)NC(=O)c2ncoc2C2CC2)c(C)s1 294053240 MKDHXVDXCWRWGP-VIFPVBQESA-N 290.388 3.721 0 50 CHAA CC(F)(F)c1ccc(CN[C@H]2CCC23CCOCC3)cc1 559879114 UITFLNSGGNMYCR-HNNXBMFYSA-N 295.373 3.847 0 50 CHAA CCCc1nnc(N2CCc3[nH]c4ccccc4c3C2)s1 670471963 WOJXCROAOJGAOU-UHFFFAOYSA-N 298.415 3.535 0 50 CHAA COc1cccc([C@@H](C)C(=O)Nc2cccnc2C2CC2)c1 1351857335 UKWMTSNPFZLIPI-GFCCVEGCSA-N 296.370 3.710 0 50 CHAA CCCOc1ccccc1C(=O)Nc1cnn(C(C)C)c1 1529133983 JWCQHHQRTVIZMO-UHFFFAOYSA-N 287.363 3.505 0 50 CHAA Cc1cccc(Cl)c1CN1CCC[C@@]2(CCC[C@H]2O)C1 1704298994 LLPOWEJYMGLASI-SJORKVTESA-N 293.838 3.775 0 50 CHAA C[C@H]1C[C@H](n2ccnc2-c2ccc(F)cc2Cl)CCN1 1857710348 SBIYEKJKBBGKEL-CMPLNLGQSA-N 293.773 3.656 0 50 CHAA CCCc1ncc(CN(C=O)Cc2ccccc2C2CC2)o1 1875325348 MBBHFACQJAJHJU-UHFFFAOYSA-N 298.386 3.663 0 50 CHAA Cc1sc2nc(-c3ccccc3)oc(=O)c2c1C 53353 ATXBABRHIHRGAM-UHFFFAOYSA-N 257.314 3.533 0 50 CHAA CCOC(=O)c1c(Cl)nc(C)c(Cl)c1Cl 53860 WDTVTQTYPSCASZ-UHFFFAOYSA-N 268.527 3.527 0 50 CHAA Cc1c(O)ccc2c(=O)c(Oc3ccccc3F)coc12 390349 IQQMIFYMCCRRGN-UHFFFAOYSA-N 286.258 3.738 0 50 CHAA Cc1c(Cl)cccc1NC(=O)CSc1ccccn1 467591 DKGJGEAHRTWYLL-UHFFFAOYSA-N 292.791 3.774 0 50 CHAA COc1ccc(/C=C/C(=O)N(CC(C)C)CC(C)C)cc1 474563 FXIWOUYQMYOQII-DHZHZOJOSA-N 289.419 3.849 0 50 CHAA CCOc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 476039 BQCZYGSHJXLCRQ-HUUCEWRRSA-N 281.355 3.828 0 50 CHAA COc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1 483742 AUTYLIQVOFZJIL-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)cs1 1053307 YHQKRXMRVZGMFK-UHFFFAOYSA-N 257.358 3.798 0 50 CHAA CCOC(=O)C(C)(C)Oc1ccc(C(C)C)cc1 1459794 RQHOYOULIBHLIM-UHFFFAOYSA-N 250.338 3.531 0 50 CHAA Cc1ccc(OCCCC(=O)Nc2ccc(F)cc2)cc1 1775872 DBMIVBZVIYQDPC-UHFFFAOYSA-N 287.334 3.932 0 50 CHAA C[C@@H]1CCC[C@@H](n2cnc3cc(C(=O)O)ccc32)[C@@H]1C 3913519 JFJGSDXMDSYRFY-JTNHKYCSSA-N 272.348 3.732 0 50 CHAA CC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1 3958903 STEMAIDVSNLGIX-UHFFFAOYSA-N 268.316 3.842 0 50 CHAA CN1CCC2(CC1)O[C@H]1CCCC[C@H]1c1sccc12 8782738 JVVJQXXUHSTANP-OCCSQVGLSA-N 277.433 3.725 0 50 CHAA Cc1nc(NC2CCCC2)sc1C(=O)NCCC(C)C 40268830 JRIHXOKCUNJILT-UHFFFAOYSA-N 295.452 3.582 0 50 CHAA CC1(c2ccc(-c3ccc(S)cc3)cc2)OCCO1 71783296 ZEKSQPNPOPXXLT-UHFFFAOYSA-N 272.369 3.862 0 50 CHAA CCOC(=O)C[C@H](C)c1ccccc1C(F)(F)F 79064272 OTKLBXAJIGOZDI-VIFPVBQESA-N 260.255 3.762 0 50 CHAA Cc1ccc(-c2cc(O)n(-c3ccccc3)n2)cc1 100070101 FWEJPTNPUOYWAS-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA C[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1 163746392 FBKJYEGPDJRHOO-LBPRGKRZSA-N 273.763 3.760 0 50 CHAA FC(F)(F)c1nc(Cl)c2c(Cl)cccc2n1 166616862 MGJTZBRTQSGGKF-UHFFFAOYSA-N 267.037 3.955 0 50 CHAA Cc1ccc(CN(Cc2ccncc2)C2CC2)c(F)c1F 215125596 KJEBXQRDOMFLBQ-UHFFFAOYSA-N 288.341 3.833 0 50 CHAA S=C(Nc1ccc(Cl)cc1)Nc1nccs1 221682142 MXLMFXODEAYZFA-UHFFFAOYSA-N 269.782 3.605 0 50 CHAA COC1(CC(=O)NCc2ccc(C(C)(C)C)cc2)CCC1 252504849 VNHDHLKSWCYWNV-UHFFFAOYSA-N 289.419 3.560 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC(=O)[C@]45C[C@H]4CC[C@]35C)[C@H]1CCC2=O 257345525 ABXKYAJHLPGJLD-JSQALSTESA-N 286.415 3.777 0 50 CHAA Cc1cc(-c2csc(C3(N)CCCC3)n2)ccc1F 434659875 VVCZRSHBHFLISY-UHFFFAOYSA-N 276.380 3.986 0 50 CHAA Cc1nc(-c2ccc(C(=O)N3CC4CC3(C)C4)cc2)cs1 585142058 NVJKEBDSDMMSHR-UHFFFAOYSA-N 298.411 3.743 0 50 CHAA CS[C@@H]1CCC[C@H]1N[C@@H]1CCCc2nc(C)sc21 685939693 WSOISFYZZFTNCM-RAIGVLPGSA-N 282.478 3.703 0 50 CHAA CCc1nc(C)c(CN[C@H](CC)c2cccs2)[nH]1 952991152 ZPZHNKHQCMNAOX-LLVKDONJSA-N 263.410 3.583 0 50 CHAA Cc1cccc(C)c1CN1CCC(c2ccnc(O)c2)CC1 1772814562 HRTHBRJUHATJES-UHFFFAOYSA-N 296.414 3.784 0 50 CHAA CCc1cc(-c2nccn2-c2cccc3c2ccn3C)on1 1857691886 FJGZKCHMQJTGTB-UHFFFAOYSA-N 292.342 3.581 0 50 CHAA CC(C)(C)OC(=O)CCSCc1ncoc1C1CCC1 1875275647 NQSYVSSXEQGUFT-UHFFFAOYSA-N 297.420 3.907 0 50 CHAA CCOc1ccc(Cl)cc1-c1c(C)nn2cccnc12 2356166768 MTRODCWCWLQCCS-UHFFFAOYSA-N 287.750 3.757 0 50 CHAA COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 21747 VXLRTPFHYDFGCD-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA CC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12 61758 SREMAFOPTZJJLS-UHFFFAOYSA-N 279.295 3.622 0 50 CHAA Cc1c(C)n(C[C@H](O)CNc2ccccc2)c2ccccc12 96653 PAJRUSOEFAOLLP-QGZVFWFLSA-N 294.398 3.731 0 50 CHAA O=C(Nc1nc2ccccc2s1)c1ccc(F)cc1 196241 HVWMIWALOMXMOR-UHFFFAOYSA-N 272.304 3.688 0 50 CHAA CCSc1nnc(NC(=O)c2ccc(Cl)cc2)s1 354082 ZPJGGDDVMURVPS-UHFFFAOYSA-N 299.808 3.556 0 50 CHAA Clc1ccc(-c2noc(COc3ccccc3)n2)cc1 459562 LRBFWOJCUCINJG-UHFFFAOYSA-N 286.718 3.969 0 50 CHAA Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2CO)cc1 2544726 CXWKUGJGKTZKHT-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA FC(F)(F)c1ccccc1CNCc1ccco1 2554114 OLDURQPCFBLLTL-UHFFFAOYSA-N 255.239 3.588 0 50 CHAA Cc1cc(C)c(C(=O)NCc2cccs2)c(C)c1 6742414 INLZECUEXBGKLO-UHFFFAOYSA-N 259.374 3.603 0 50 CHAA CN(Cc1c(F)cccc1Cl)C[C@@H](O)c1ccccc1 23280511 YGFIQRHMICPRPY-MRXNPFEDSA-N 293.769 3.645 0 50 CHAA Cc1nc(COc2ccc3[nH]c(C)c(C)c3c2)oc1C 332281217 YDAJIFYJCSQKJH-UHFFFAOYSA-N 270.332 3.969 0 50 CHAA CN(Cc1cccc2cc[nH]c12)[C@H]1CCOC(C)(C)C1 216469073 JQVYUNQVHJGIBP-HNNXBMFYSA-N 272.392 3.557 0 50 CHAA O=C(CSc1nc2ccccc2s1)c1ccco1 35183499 PNKHDYZQXYYJCG-UHFFFAOYSA-N 275.354 3.864 0 50 CHAA CC(=O)N1N=C(c2ccc(C)s2)C[C@@H]1c1cccs1 242389316 ZWDWIRGLQHCYQH-GFCCVEGCSA-N 290.413 3.816 0 50 CHAA CC(C)c1ccccc1-c1ccc(C(=O)NC[C@H](C)N)cc1 426423768 STKVWUQIBZFKHV-AWEZNQCLSA-N 296.414 3.554 0 50 CHAA CC(=O)Nc1cc(NC(=O)Nc2ccccc2)ccc1C 45760785 GJYYRVIDBPYWFF-UHFFFAOYSA-N 283.331 3.597 0 50 CHAA CCC[C@@H]1CN(c2cc(C)c3ccccc3n2)C[C@H]1N(C)C 82087922 IGGSMHLAHNIIEY-CRAIPNDOSA-N 297.446 3.710 0 50 CHAA FC(F)(F)c1ccc(CNc2nnc(C3CC3)o2)cc1 181516823 MZARHQVYXGDSRM-UHFFFAOYSA-N 283.253 3.578 0 50 CHAA Cc1nc(C)c(C(=O)N(C)[C@H]2CCC[C@H]2c2ccccc2)o1 297128999 HLPVBPFHTVNTCW-HOTGVXAUSA-N 298.386 3.700 0 50 CHAA CC(C)C[C@H](C(=O)Nc1ccc(Cl)cn1)n1cccc1 263588875 ZJGUSFCRCWQTCW-CYBMUJFWSA-N 291.782 3.762 0 50 CHAA Nc1c(Br)ccc(Cl)c1C(F)(F)F 263623590 IUUOLHXDIUWJOK-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA Cc1ccc(C)c(NC(=O)Nc2ccn(C(C)C)n2)c1 280756370 CDFYCHZSZHJYFJ-UHFFFAOYSA-N 272.352 3.725 0 50 CHAA CCCOc1ccc(/C=C(\C)c2cccnn2)cc1OC 888093434 NSDCXJLRTYZVQM-ACCUITESSA-N 284.359 3.835 0 50 CHAA Clc1cnc2oc(CNc3ccc4nc[nH]c4c3)cc2c1 1178689175 SBKXZQQXCWHWKS-UHFFFAOYSA-N 298.733 3.970 0 50 CHAA CC[C@@H](C(=O)O)N(CC)Cc1ccc(Cl)c(Cl)c1 191411151 PAFJVXWUNADQJN-LBPRGKRZSA-N 290.190 3.679 0 50 CHAA CC[C@H]1CCC[C@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 571752228 HSDBZLITVCDSGH-WDEREUQCSA-N 282.347 3.858 0 50 CHAA COCC1(CNCc2c(C)cc(OC)c(C)c2C)CCC1 1506402069 IHLUOWTXXMVNHN-UHFFFAOYSA-N 291.435 3.527 0 50 CHAA O=P(CO)(Cc1ccccc1)Cc1ccccc1 301447 OVIFTKWPIZLZSG-UHFFFAOYSA-N 260.273 3.700 0 50 CHAA in-vitro COc1ccc(CCNCc2cccc3[nH]ccc23)cc1 14988136 WVJFOQPADYCYLI-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA Cc1ccc(OCc2nc3c(C)cccc3[nH]2)cc1 15833452 ASEXXXKIWKODMI-UHFFFAOYSA-N 252.317 3.759 0 50 CHAA CC[C@H](C)N(C(=O)NC1CCCCC1)[C@H](C)CC 16551768 RUPGADVRMVHYCL-BETUJISGSA-N 254.418 3.928 0 50 CHAA C[C@@H]1CC[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19608940 JZMSNXHBFBQKRJ-RNHKPAHNSA-N 284.447 3.506 0 50 CHAA C(=C/c1ccccc1)\CN1CCN(CC2CCCCC2)CC1 19634097 KDRCXTCDKZYAID-KPKJPENVSA-N 298.474 3.898 0 50 CHAA CC1CCC(N2CCN(C/C=C/c3ccccc3)CC2)CC1 19636511 SCLDARCWXZBUHT-VMPITWQZSA-N 298.474 3.896 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@@H]12 201236526 SLNMIOMHGWEGBR-QSGLGXSPSA-N 286.415 3.912 0 50 CHAA c1cn(C2CC2)c(-c2ccc([C@H]3CCCO3)s2)n1 1875245380 XMPIXDCBAVZKRW-LLVKDONJSA-N 260.362 3.798 0 50 CHAA Cc1ccc(C)c(-n2ncc(N[C@@H](C)c3ncco3)c2C)c1 926109170 IOTINQUDVOYDJK-ZDUSSCGKSA-N 296.374 3.959 0 50 CHAA CCc1ccccc1OCCOc1ccc(OC)cc1 4701772 STSYVVFMJYQHPS-UHFFFAOYSA-N 272.344 3.715 0 50 CHAA O=C(Cn1ccc2c(Cl)cccc21)N1CCCCCC1 32090783 BOMCMTRPGITAQM-UHFFFAOYSA-N 290.794 3.697 0 50 CHAA CCOc1nnc(-c2ccccc2)c2ccccc12 334606 PTFRFADRPULKOR-UHFFFAOYSA-N 250.301 3.696 0 50 CHAA Cc1ccc2c(c1)CC(=O)c1cc([C@@H](C)C(=O)O)ccc1O2 1846075 REHLODZXMGOGQP-LLVKDONJSA-N 296.322 3.714 0 50 CHAA in-man C[C@@H]1CC(=O)c2cc(-c3cccc4[nH]ncc34)ccc21 2325861611 VGOYUIAFEQRIPC-SNVBAGLBSA-N 262.312 3.920 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc32)cc1C 29946 NHTJJTZWMJAHQH-UHFFFAOYSA-N 251.329 3.506 0 50 CHAA Cc1cccc(-c2noc(COc3ccccc3)n2)c1 205781 BGSYGYNXUIYPQB-UHFFFAOYSA-N 266.300 3.624 0 50 CHAA C[C@@H](Cc1ccccc1F)N1CCN(c2ccccc2)CC1 216203 HESNJCULOIZPRG-INIZCTEOSA-N 298.405 3.579 0 50 CHAA COc1ccccc1NC(=O)CCSc1ccccc1 460421 HNWRHNQWZIYGMD-UHFFFAOYSA-N 287.384 3.816 0 50 CHAA CCc1nc2sc(C(=O)c3ccccc3)c(N)c2cc1C 614441 BSSPOGIMAFWOAQ-UHFFFAOYSA-N 296.395 3.980 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@@H](C)c2ccccc2)c1 2812934 WWXITWQIAVRELK-LBPRGKRZSA-N 267.328 3.631 0 50 CHAA O=C(O)c1ccc(Cl)c(NCc2cccs2)c1 5019548 GAQBFHCVQQXSMW-UHFFFAOYSA-N 267.737 3.712 0 50 CHAA O=C(O)c1ccc(CNCc2cccc3ccccc23)cc1 6700817 YRPKXIBVALCMHZ-UHFFFAOYSA-N 291.350 3.828 0 50 CHAA C[C@@H]1CN(CCCc2ccccc2)Cc2ccccc2O1 12004485 DXPOENDRFICJIY-MRXNPFEDSA-N 281.399 3.902 0 50 CHAA CC(C)c1ccccc1OC/C=C/Cn1ccnc1 12383127 BXRBBQCABPOWDD-AATRIKPKSA-N 256.349 3.642 0 50 CHAA c1ccc(-c2nc(CN3CCCCC3)cs2)cc1 14193512 KLXJMPRRAFMAHF-UHFFFAOYSA-N 258.390 3.796 0 50 CHAA Cc1cccc(CN2CCN(C3CCC(C)CC3)CC2)c1 19789462 FMQNAODKZJTOFW-UHFFFAOYSA-N 286.463 3.691 0 50 CHAA Nc1c(C(=O)c2ccccc2F)sc2ccccc12 39023152 KMARIJNLFBDMCF-UHFFFAOYSA-N 271.316 3.854 0 50 CHAA O=C(c1ccoc1)N1CCCC[C@@H]1c1cccc(F)c1 77439532 AFDAUYJOQRCCLA-OAHLLOKOSA-N 273.307 3.786 0 50 CHAA CCCCn1ccnc1C1CCN(c2ccc(C)cn2)CC1 91426171 CUWNLPBASUENSX-UHFFFAOYSA-N 298.434 3.771 0 50 CHAA c1cc(OCC2CC2)ccc1OCc1noc2c1CCCC2 123440344 FHQWZIAVQOTYCP-UHFFFAOYSA-N 299.370 3.921 0 50 CHAA CC[C@@H](NC[C@H](O)c1cccc(C)c1)c1ccccc1F 180958397 RGTHKKULYUIQRW-MSOLQXFVSA-N 287.378 3.908 0 50 CHAA CCc1noc(CC)c1CN[C@H]1CCCc2occc21 192945601 HXLUEBWAUGCYNQ-AWEZNQCLSA-N 274.364 3.560 0 50 CHAA COc1ccc2[nH]c3c(c2c1)CCN1C[C@@H]2CCCC[C@H]2[C@H]31 247937539 HKCFIODYAGNXJQ-BBEJJTJUSA-N 296.414 3.896 0 50 CHAA biogenic COc1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1C 426502825 CHRHKEJOBHMULI-UHFFFAOYSA-N 298.386 3.625 0 50 CHAA Oc1nc(C2CC(F)(F)C2)nc2sc3c(c12)CCCC3 585086393 QNTLPVGMLNJMTA-UHFFFAOYSA-N 296.342 3.788 0 50 CHAA C[C@](N)(Cc1c(Cl)cccc1Cl)C(F)(F)F 704863847 CZJJZWMRKJVBMS-VIFPVBQESA-N 272.097 3.816 0 50 CHAA Cc1[nH]nc(CN(C)[C@H](C)c2cccs2)c1Cl 952966432 TYEMWBSRXJQBGP-SECBINFHSA-N 269.801 3.626 0 50 CHAA c1ccc(C[C@@H]2CN3C(=N2)Sc2ccccc23)cc1 1857791601 QYOVGGRICFJFEJ-CYBMUJFWSA-N 266.369 3.580 0 50 CHAA c1ccc2c(Oc3ccc4c[nH]nc4c3)ccnc2c1 1875342211 DOTBEQPARWTCEO-UHFFFAOYSA-N 261.284 3.903 0 50 CHAA c1ccc(-c2cccc(OC[C@H]3C[N@]3CC3CC3)c2)cc1 1875381092 KFTFXAZTORSYRF-QUCCMNQESA-N 279.383 3.827 0 50 CHAA c1ccc(Cc2ncoc2-c2cnc3ccccn23)cc1 2356146792 VXKJNZLWQMFGPF-UHFFFAOYSA-N 275.311 3.580 0 50 CHAA O=C(Nc1cccc(Br)c1)c1ccccc1 290992 FYUPCXSVODCKMV-UHFFFAOYSA-N 276.133 3.701 0 50 CHAA in-vitro Cc1ccc(CNC(=O)CSCc2ccccc2)cc1 331320 MJSIXFCWBPXFBY-UHFFFAOYSA-N 285.412 3.545 0 50 CHAA c1coc(Cn2c(-c3ccco3)nc3ccccc32)c1 355700 BBKODUSYDNJJKK-UHFFFAOYSA-N 264.284 3.938 0 50 CHAA CCc1ccccc1NC(=O)COc1ccc(C)cc1C 362535 NMPFTGNCBIIYCG-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA O=C1CS[C@@H](c2ccccc2)N1c1ccc(F)cc1F 424032 RJCMQNMCNWXAED-HNNXBMFYSA-N 291.322 3.743 0 50 CHAA BrC1(Br)[C@H]2CCC=CCC[C@H]21 1765159 STKCBSOKXZTMOU-OCAPTIKFSA-N 280.003 3.849 0 50 CHAA COc1ccc(CCC(=O)c2ccc(C)cc2)cc1 2516544 ZXZSMMAYABCIEK-UHFFFAOYSA-N 254.329 3.819 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)c1ccccc1C(=O)O 4764853 GFWXXEUOKBFFLV-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA O=C(NCc1cccs1)Nc1ccc(F)c(Cl)c1 6726300 BHXSMCFEUAGXFS-UHFFFAOYSA-N 284.743 3.862 0 50 CHAA COc1ccc(Cl)cc1CNCc1ccc(F)cc1 6729657 STGGAJXIFHJTSB-UHFFFAOYSA-N 279.742 3.778 0 50 CHAA Cc1ccc(CC(=O)N[C@H](C)c2ccccc2)cc1C 8181617 VEFNHUBXLOXXMR-OAHLLOKOSA-N 267.372 3.723 0 50 CHAA Cc1cccc(C)c1OCCCO[C@@H]1CCCCO1 225827115 CTXWBOHTUYNJQN-OAHLLOKOSA-N 264.365 3.616 0 50 CHAA O=C(O)/C(=C/c1ccc(Cl)cc1)c1ccccc1 8655881 VRWKAXRIXMCDDY-GXDHUFHOSA-N 258.704 3.965 0 50 CHAA Cc1cc(C)c(-c2ccc(COCCN)cc2)c(C)c1 67909363 NTERRAWKWOZICC-UHFFFAOYSA-N 269.388 3.754 0 50 CHAA C[C@@H]1CCC[C@@H](N2CCN(C[C@@H]3CC=CCC3)CC2)C1 224087082 PRIBEPJSCZVEBS-KZNAEPCWSA-N 276.468 3.539 0 50 CHAA C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(Cl)cn1 128653103 RCAQXVCEWDQXLV-JTQLQIEISA-N 292.741 3.707 0 50 CHAA COc1ccccc1C1CCN(Cc2cscn2)CC1 215822471 DTJMBNKBGVBMHC-UHFFFAOYSA-N 288.416 3.531 0 50 CHAA CC(=O)c1cc(C(=O)N[C@@H](C)C2=CCCCC2)cs1 97785057 ACTWSOBWGPXWER-JTQLQIEISA-N 277.389 3.569 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@H](O)[C@]12O 257345696 GPRSOKWELPYPCU-XJBBOAPUSA-N 292.463 3.895 0 50 CHAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253537541 NVKAWKQGWWIWPM-NPYTYYGGSA-N 290.447 3.959 0 50 CHAA CCOC(=O)[C@@H](C)n1ccc2cc(Br)ccc21 261508204 QKHQRKPQITWNLM-SECBINFHSA-N 296.164 3.528 0 50 CHAA COc1cc(OC)cc(-c2ccc(C(=O)O)c(Cl)c2)c1 65353933 VYJUVLGBBUTPNA-UHFFFAOYSA-N 292.718 3.722 0 50 CHAA in-vitro Cc1nc2ccccc2c(Br)c1Cl 68135685 TUPCLTPZXXPJHL-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro COc1cnccc1-c1noc(-c2cccc(C(C)C)c2)n1 1875353981 MZFLTUTXIDTFQQ-UHFFFAOYSA-N 295.342 3.931 0 50 CHAA O=C(c1ccc2cc[nH]c2c1)N1CC(Cc2ccsc2)C1 1301381480 VQUWMIAETOGEPV-UHFFFAOYSA-N 296.395 3.544 0 50 CHAA CC(C)c1noc([C@@H](C)NCc2cccc3cc[nH]c23)n1 952966905 KTNZLUHCWRNEPW-LLVKDONJSA-N 284.363 3.525 0 50 CHAA CCOC(=O)c1sc(-c2ccc(C)cc2F)nc1C 203967006 IUIKUHPUSPOZIQ-UHFFFAOYSA-N 279.336 3.743 0 50 CHAA CCc1ccccc1NC(=O)/C=C/c1ccccc1 146138 UILYDUZXFHEGQP-OUKQBFOZSA-N 251.329 3.901 0 50 CHAA CCCn1nc(C)c(NC(=O)c2cc(F)ccc2C)c1C 1529153155 RGWSWTVLAIMAAT-UHFFFAOYSA-N 289.354 3.610 0 50 CHAA Cc1ccc(C)c(-c2n[nH]cc2CN2C[C@@H]3C[C@@]3(C)C2)c1 1772811731 XMHWKUOFDANDBI-YJBOKZPZSA-N 281.403 3.535 0 50 CHAA O=C(O)CC1(c2ccccc2F)CCC(F)(F)CC1 1772718309 ZJJADBCVTBPMGA-UHFFFAOYSA-N 272.266 3.748 0 50 CHAA O=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl 12513791 ORGQFPYPROEFRM-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA O=C(O)c1ccccc1OCc1ccc(F)cc1Cl 13410019 NHKDSLBPQUOAMQ-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA c1csc([C@H]2CCCCN2Cc2ccsc2)n1 127731704 GRSRMBVMZSREFR-GFCCVEGCSA-N 264.419 3.932 0 50 CHAA CC(=O)c1oc2ccccc2c1NC(=O)Cc1ccccc1 61030 WEVRIXBROVWQGY-UHFFFAOYSA-N 293.322 3.817 0 50 CHAA O=C(CCc1ccccc1)Nc1ccccc1Cl 46245 KUXUSWRNTZXUAN-UHFFFAOYSA-N 259.736 3.911 0 50 CHAA CCc1ccc(Cn2cnc3sc(C)c(C)c3c2=O)cc1 150926 MQBJFYMJHLVPHW-UHFFFAOYSA-N 298.411 3.686 0 50 CHAA CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 303549 FPGJUDMZGSTKPN-UHFFFAOYSA-N 297.354 3.834 0 50 CHAA O=C(Nc1ccncc1)Nc1cccc2ccccc12 390020 QJMSVMKEMICIJZ-UHFFFAOYSA-N 263.300 3.879 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)N(C)c2ccccc2)c1C 466503 CNVHPNVLKZQSRB-HNNXBMFYSA-N 283.371 3.734 0 50 CHAA CCCC(=O)Nc1ccccc1NC(=O)c1ccc(C)cc1 469312 SAIPCHARQYKQBK-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA Cc1cc2ncn(Cc3ccc(F)cc3)c2cc1C 572554 LWXNLJKEAXJWAU-UHFFFAOYSA-N 254.308 3.841 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1 1058796 GHIUIOOTBMJUDZ-QGZVFWFLSA-N 267.372 3.746 0 50 CHAA O=Cc1c(-c2ccc3ccccc3c2)nc2ccccn12 2533955 KIVZLYHQDAQUKX-UHFFFAOYSA-N 272.307 3.967 0 50 CHAA COc1ccccc1N1CCN(C2CCCCCC2)CC1 4981381 YFWHDQKTDZQVAP-UHFFFAOYSA-N 288.435 3.540 0 50 CHAA Cc1ccsc1CN1CCC[C@@H]1c1c(C)noc1C 21720413 XFWJTMCZZXMERQ-CYBMUJFWSA-N 276.405 3.998 0 50 CHAA COc1cccc(Cl)c1-c1ccc(C(=O)N(C)C)cc1 67741962 XVFWORHTPHXHBE-UHFFFAOYSA-N 289.762 3.717 0 50 CHAA C/C=C(\C)CN1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1 22587885 XQVHUDAFCAUCJH-KTKJYAEASA-N 276.468 3.682 0 50 CHAA Cc1cccc(SC2CCN(c3cnccn3)CC2)c1 77323159 NEPHMXJHJGHJIO-UHFFFAOYSA-N 285.416 3.546 0 50 CHAA O=C(NCCCSCc1ccco1)Nc1ccccc1 72117841 BJJQEVFLJGAVFN-UHFFFAOYSA-N 290.388 3.725 0 50 CHAA Cc1nnc(-c2cccc(CCOc3ccc(F)cc3)c2)o1 82099157 QSXJIJUPTHJRMW-UHFFFAOYSA-N 298.317 3.806 0 50 CHAA COc1ncnc(C)c1-c1ccc([C@H](C)N2CCCC2)cc1 426376292 HDPNVUGATAJFCB-AWEZNQCLSA-N 297.402 3.617 0 50 CHAA C[C@H]1CN(C)CC2=C1Oc1ccc3ccccc3c1C2 96028020 YMGGONRCAIZPMW-LBPRGKRZSA-N 265.356 3.610 0 50 CHAA Cc1cc([C@H]2CCCCN2Cc2nc3ccccc3[nH]2)no1 97553342 HFMDIJNIFVDVEA-MRXNPFEDSA-N 296.374 3.587 0 50 CHAA Cc1cc(C)c(NC(=O)NCCCc2cccnc2)c(C)c1 96132635 PCMBDZKYYJRLJM-UHFFFAOYSA-N 297.402 3.761 0 50 CHAA C[C@H](c1cccc(-c2ccc(O)nc2)c1)N1CCCC1 534584982 UIVHPQWBOOMSJD-CYBMUJFWSA-N 268.360 3.611 0 50 CHAA CCC[C@@H]1C=CCN1Cc1ccc2c(ccn2C)c1 822804607 JGLQCWCHXHMCPA-MRXNPFEDSA-N 254.377 3.719 0 50 CHAA C[C@H](N[C@H]1C[C@H]2CCCc3cccc1c32)c1cnccn1 685939708 DWSHQHCTHHVTQY-BJJXKVORSA-N 279.387 3.692 0 50 CHAA Cn1cc(-c2ccc(C(F)(F)F)cc2)c(C2CC2)n1 1875283204 JLWAPSUXNKJILV-UHFFFAOYSA-N 266.266 3.983 0 50 CHAA NC(=O)c1cccc(-c2c(F)ccc(C(F)F)c2F)c1 1875339417 IZRAIUVMMXOCTP-UHFFFAOYSA-N 283.224 3.668 0 50 CHAA COC(=O)c1cc(C(=O)O)cc(-c2cccc(C(C)C)c2)c1 1875354294 TXPWOFVSOOIADH-UHFFFAOYSA-N 298.338 3.962 0 50 CHAA CC(C)c1nccn1CCCNCc1ccc(Cl)s1 952980795 QPIQJUNLRREWOA-UHFFFAOYSA-N 297.855 3.901 0 50 CHAA Sc1nnc(-c2ccccc2)n1[C@@H]1C[C@H]2CC[C@H]1C2 245482651 XYJNFZGPXQCFLA-WCFLWFBJSA-N 271.389 3.595 0 50 CHAA CC1(C)C[C@@H]2C[C@@](C)(CN2c2nnc(C3CCC3)o2)C1 95361225 PIZLZFWRMLKBBT-MLGOLLRUSA-N 275.396 3.742 0 50 CHAA CC(C)COc1ccccc1NCC[C@@H]1CCCO1 189621662 KEMDXDMVXCQXOR-AWEZNQCLSA-N 263.381 3.702 0 50 CHAA C/C=C/C(=O)N1c2ccc(OC)cc2C(C)=CC1(C)C 107641 BAFYXZITQBCROF-VOTSOKGWSA-N 271.360 3.800 0 50 CHAA biogenic CCN1CCCC[C@@H]1CNc1nccc2ccccc12 1529159031 MQFCNRBOJZZYEB-OAHLLOKOSA-N 269.392 3.521 0 50 CHAA CCc1ccccc1CN1C[C@H]2CCC[C@](O)(CC)[C@H]2C1 1704341481 UCZOABIWHAEEON-CEXWTWQISA-N 287.447 3.622 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(Cl)cc1 250236739 DYJFROHVVAUQDU-YUELXQCFSA-N 293.794 3.558 0 50 CHAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(C)cc1C 13328701 YBNURJJVZHLSPH-GFCCVEGCSA-N 286.375 3.653 0 50 CHAA C[C@H](CCCC(C)(C)O)n1ccnc1-c1cnsc1 1857685591 YZBKRYFCQHENRL-LLVKDONJSA-N 279.409 3.509 0 50 CHAA CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12 33681 ISHXVLZPDPGYPV-UHFFFAOYSA-N 297.354 3.658 0 50 CHAA aggregator CCc1ccccc1OCC(=O)Nc1ccccc1Cl 131369 MSVNROSINFCFNE-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA COc1ccc(C(=O)c2c(C)oc3ccc(OC)cc23)cc1 236220 QYUQJMDSMADXMO-UHFFFAOYSA-N 296.322 3.989 0 50 CHAA CCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1C 359440 OQWVDFAHHQNVCK-UHFFFAOYSA-N 279.343 3.887 0 50 CHAA Cc1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1 453271 YPYWONVYBBIDLQ-UHFFFAOYSA-N 282.339 3.652 0 50 CHAA O=C(OCc1ccc(Br)cc1)c1cccs1 461019 BWQJOEVWKZUHJV-UHFFFAOYSA-N 297.173 3.868 0 50 CHAA O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1 475725 MXASAEFHMSREJU-UHFFFAOYSA-N 286.183 3.985 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(F)cc1 860031 VGXJOGSDKWVMIE-ZDUSSCGKSA-N 271.335 3.577 0 50 CHAA CC(C)Oc1ccc(NC(=O)c2ccccc2)cc1 1512395 GTKUVVAXMFGESL-UHFFFAOYSA-N 255.317 3.726 0 50 CHAA CCCCOc1ccccc1NC(=O)c1cccnc1 1777601 UWAUACXNLBCLAX-UHFFFAOYSA-N 270.332 3.513 0 50 CHAA CC(=O)N(CCCN(C)C)CC[C@H](C)CCC=C(C)C 2139109 BFLLZIRTMXAVEE-MRXNPFEDSA-N 282.472 3.559 0 50 CHAA biogenic Cc1ccc(C)[n+](CCCCCC[n+]2cc(C)ccc2C)c1 2156592 LTHNNUIYOWCMKT-UHFFFAOYSA-N 298.474 3.756 0 50 CHAA O[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 2167136 XYMORTGEMACCDO-CYBMUJFWSA-N 270.225 3.926 0 50 CHAA Cc1[nH]c2ccc(Oc3ccccc3)cc2c1CCN 2545440 VQQXGDCRPGKAHP-UHFFFAOYSA-N 266.344 3.770 0 50 CHAA COc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1OC 3548092 BCEDUOQAMOJXEE-FMIVXFBMSA-N 297.354 3.664 0 50 CHAA CC1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 4183799 ALGJFDHOMNSUCK-UHFFFAOYSA-N 289.404 3.562 0 50 CHAA NC(=O)c1c(N)sc2c1CCCCCCCCCC2 4651416 ZWYJGZBVZUJYQE-UHFFFAOYSA-N 280.437 3.649 0 50 CHAA CCc1ccc(C(=O)Nc2cccc(OC)c2)cc1 4841505 KEGVGUSSGUQEEM-UHFFFAOYSA-N 255.317 3.510 0 50 CHAA Cc1cc(OCCn2ccnc2)c(Cl)c(C)c1Cl 4842877 OCBYVADKFNLLIV-UHFFFAOYSA-N 285.174 3.886 0 50 CHAA COc1c(C)cc(NC(=O)Cc2ccc(F)cc2)cc1C 4868972 GZTMQWIGKWYRFL-UHFFFAOYSA-N 287.334 3.632 0 50 CHAA CCOc1ccccc1-c1nc(-c2cccc(OC)c2)no1 6810054 XBHYJTFLYVZRPQ-UHFFFAOYSA-N 296.326 3.811 0 50 CHAA Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 12462040 VWGSOKPABCWLQZ-UHFFFAOYSA-N 296.395 3.839 0 50 CHAA COCc1cccc(NC(=O)c2ccc(C)cc2C)c1 25334942 ZOYFWAYBGSLBMJ-UHFFFAOYSA-N 269.344 3.702 0 50 CHAA Cc1c(NC(=O)OC(C)(C)C)cccc1NC(=O)C1CC1 36567767 WWUZZMHSFCNCQR-UHFFFAOYSA-N 290.363 3.691 0 50 CHAA CN(CCCC1CCCC1)C(=O)c1cccs1 67868131 XXXFPVLQCKPYPQ-UHFFFAOYSA-N 251.395 3.791 0 50 CHAA Cc1ccsc1-c1nccn1CCc1c(C)n[nH]c1C 71440532 MBFLOEUULFNNDO-UHFFFAOYSA-N 286.404 3.503 0 50 CHAA Clc1cccc(-c2nccn2CCCN2CCCC2)c1 71499018 BYFGXNXJKHPJQC-UHFFFAOYSA-N 289.810 3.689 0 50 CHAA OCCN1[C@H](c2ccccc2)CCC[C@H]1c1ccccc1 96026904 MWRGPBOZHNQYCZ-OALUTQOASA-N 281.399 3.947 0 50 CHAA COc1ccc(NC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101977795 WWVGSAHKMLYXBR-DVZHBHJUSA-N 288.391 3.641 0 50 CHAA CC(C)[C@H](C(=O)Nc1cnccn1)c1cccc(Cl)c1 126269947 OLEMSGHIRQUQCZ-AWEZNQCLSA-N 289.766 3.508 0 50 CHAA CC(C)(C)OC(=O)CCCCCCCCC(=O)O 199560572 FRIYHISQFBWFCN-UHFFFAOYSA-N 258.358 3.534 0 50 CHAA CC1=CC[C@H]2CN(C(=O)c3cccc4cc[nH]c34)C[C@H]2C1 214902584 NSTZQTLIYQFBLS-LSDHHAIUSA-N 280.371 3.596 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1[C@H]2CCCC[C@H]21 252668978 GCBUFWSSBKBWQB-IWIIMEHWSA-N 267.731 3.854 0 50 CHAA Cc1ccc(C[C@@H](C)N(C)Cc2ccc(C(=O)O)cc2)cc1 263575469 PBIDKJMCEYTWNZ-OAHLLOKOSA-N 297.398 3.756 0 50 CHAA O=C(O)Cc1cccc(-c2cccc3cnccc23)c1 313575137 WFLKDEMXLHUXSH-UHFFFAOYSA-N 263.296 3.529 0 50 CHAA C[C@H](C(=O)NCc1ccc(C2CC2)cc1F)c1ccccn1 358890837 AYTVZWUIPMJPEE-LBPRGKRZSA-N 298.361 3.518 0 50 CHAA CCn1cncc1CN1C[C@H](c2ccccc2)C(C)(C)C1 417790053 HGXDNGCZSCSFCC-QGZVFWFLSA-N 283.419 3.529 0 50 CHAA Cc1occc1-c1nnc(S[C@@H](C)C[C@H]2CCOC2)o1 1775990891 IAOPRGAAKDAIKX-GXSJLCMTSA-N 294.376 3.545 0 50 CHAA c1cn(C2CC2)c(-c2ccc([C@@H]3CCCO3)s2)n1 1875245381 XMPIXDCBAVZKRW-NSHDSACASA-N 260.362 3.798 0 50 CHAA CCOc1ccc(C2(NCc3ncc(C)cc3C)CC2)cc1 2325784270 OIAQNNFKNMBGNN-UHFFFAOYSA-N 296.414 3.876 0 50 CHAA Cc1cccc([C@H](C)C(=O)Nc2snc3ncccc23)c1 2325860306 BYLSFWJDNNUOMH-NSHDSACASA-N 297.383 3.742 0 50 CHAA Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1 31654 AJYMHYCXEZLKAD-UHFFFAOYSA-N 278.311 3.902 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)c1cc(F)cc(F)c1 32566 DTRCPFWUKKBUOT-JTQLQIEISA-N 273.282 3.556 0 50 CHAA O=C(NC1CC1)c1cc(-c2ccccc2)nc2ccccc12 35364 IGJOATMWLDTPEN-UHFFFAOYSA-N 288.350 3.794 0 50 CHAA Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)cc1 132485 KYELDATUAXEVOY-UHFFFAOYSA-N 298.386 3.833 0 50 CHAA COc1ccc2c(c1)C(=O)C[C@H](c1ccccc1F)O2 235475 ZEWWYULIPGVKHG-MRXNPFEDSA-N 272.275 3.541 0 50 CHAA biogenic Cc1ccccc1CNC(=O)c1cccc(Cl)c1 289689 JYJABTXNSOOALX-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2cccc(C)c2C)o1 473553 VARLTVOEENEIAW-MDZDMXLPSA-N 255.317 3.857 0 50 CHAA OC(c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F 2168553 BDVVJTPJVCAQGG-UHFFFAOYSA-N 278.579 3.652 0 50 CHAA CCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2481327 CEFOYZHESSCNKI-UHFFFAOYSA-N 272.222 3.601 0 50 CHAA biogenic Cc1ccc(OCCCN2CCCCCC2)c(C)c1 2838763 NAXWVKPBNLSPAQ-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA Cc1cc(Br)ccc1-c1ccc(C=O)o1 4733406 IRYQFSVZJGBMNB-UHFFFAOYSA-N 265.106 3.830 0 50 CHAA CSc1nc2sc3c(c2c(=S)[nH]1)CCC3 5911739 YXLMUHDQYZTEOA-UHFFFAOYSA-N 254.405 3.564 0 50 CHAA CC(C)Oc1ccc(-c2nc(-c3ccccn3)no2)cc1 6743042 AKNOEAXBKZVTPY-UHFFFAOYSA-N 281.315 3.586 0 50 CHAA CC(C)CCOc1ccc(Br)cc1C(=O)O 8722880 ODXUQTPGYAHSLS-UHFFFAOYSA-N 287.153 3.572 0 50 CHAA Brc1ccc(CNC2CCCCC2)cc1 8728595 ZUOQUIPSRQBYQL-UHFFFAOYSA-N 268.198 3.871 0 50 CHAA in-vitro COc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@@H]12 34090974 HAEKHUDOKPDLPV-XWSJACJDSA-N 284.399 3.822 0 50 CHAA Cc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1C 69519627 NFRKEEOGXAJKQC-UHFFFAOYSA-N 283.375 3.867 0 50 CHAA CCc1ccc(-c2nccn2[C@@H](C)CCn2cccn2)o1 71524353 XXCAYLBTYKIYQG-ZDUSSCGKSA-N 284.363 3.553 0 50 CHAA Cc1csc(Cn2ccnc2[C@@H](C)c2ccccc2)n1 71753551 QOIBSEHTOGYIRZ-ZDUSSCGKSA-N 283.400 3.848 0 50 CHAA CC(C)Cc1nnc2sc([C@@H](C)c3ccccc3)nn12 71774793 BLVBIEGDZINZHR-NSHDSACASA-N 286.404 3.536 0 50 CHAA N[C@H](c1ccccc1Cl)[C@H](N)c1ccccc1Cl 73629599 BMALUZKOHRPBTN-ZIAGYGMSSA-N 281.186 3.693 0 50 CHAA COc1cccnc1-c1cccc([C@@H](C)N2CCCC2)c1 96149803 YUJLHKSXMBECEE-CQSZACIVSA-N 282.387 3.914 0 50 CHAA CCO[C@]12c3ccccc3O[C@@H](C)[C@@H]1C2(Cl)Cl 100326279 WOEPOBZPXSLMBU-KPXOXKRLSA-N 273.159 3.503 0 50 CHAA Cc1cc(-c2ncccc2NC(=O)N[C@H]2C[C@H]2C)cs1 189195664 YPJVTNABRWHVAA-RNCFNFMXSA-N 287.388 3.648 0 50 CHAA COc1ccc(CN(C)CC[C@@H]2CCCCO2)cc1Cl 215457123 NGASUFCSKDZLKY-AWEZNQCLSA-N 297.826 3.740 0 50 CHAA CC(=O)c1cc(C)cc2c1N(C(C)=O)C(C)(C)C[C@H]2C 334161180 VUVNQMARBMFUMH-LLVKDONJSA-N 273.376 3.836 0 50 CHAA Cc1ccc(-c2cccc(C3(C)CCNCC3)c2)c(CO)c1 629741517 XEKCFHKJTAJJLL-UHFFFAOYSA-N 295.426 3.795 0 50 CHAA C[C@H]1CN(C(=O)c2sccc2F)CCc2ccccc21 844929441 OMFGGKNHHFHFBZ-NSHDSACASA-N 289.375 3.689 0 50 CHAA COc1c(C)cc(-c2ccc(N3CCOCC3)cc2)cc1C 1240763597 UKRDJBMUYTZFTH-UHFFFAOYSA-N 297.398 3.816 0 50 CHAA CC[C@@H](c1ccccn1)N(C)Cc1ncc(C)c(OC)c1C 1506414605 GMROPBBPMFACMP-KRWDZBQOSA-N 299.418 3.685 0 50 CHAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(F)c1 382697 IFNUTLDIEOMUOH-JTQLQIEISA-N 293.725 3.885 0 50 CHAA Cc1cc(C)nc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 457229 PYPKPESXAFIXLK-UHFFFAOYSA-N 296.157 3.653 0 50 CHAA Cc1ccc(CC(=O)NC2CCCCCCC2)cc1 471695 FWYCRDZTXLQNPH-UHFFFAOYSA-N 259.393 3.767 0 50 CHAA S=C(Nc1ccc(Cl)cc1)N1CCCCC1 473212 GJWGAGAGHWXCFH-UHFFFAOYSA-N 254.786 3.523 0 50 CHAA O=C1C[C@H](c2ccc(F)cc2)c2cc3c(cc2N1)CCC3 614726 KPIHBFZKLAQJQR-OAHLLOKOSA-N 281.330 3.789 0 50 CHAA O=C(Nc1nc2c(s1)CCCC2)c1c(F)cccc1F 1054190 JFCHBSCRPDXIEJ-UHFFFAOYSA-N 294.326 3.552 0 50 CHAA CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1 2030966 LBCZOTMMGHGTPH-UHFFFAOYSA-N 294.435 3.788 0 50 CHAA in-vitro CCCOC(=O)c1ccc(OC(=O)c2ccccc2C)cc1 2505842 MOAJXCIMOYPYAK-UHFFFAOYSA-N 298.338 3.781 0 50 CHAA O=C(Nc1ccccc1)OCCOc1ccccc1Cl 2893370 PRVORXYTTWKIAL-UHFFFAOYSA-N 291.734 3.968 0 50 CHAA O=C(NCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 4184875 NEOYTCXIWHYQON-UHFFFAOYSA-N 287.378 3.658 0 50 CHAA CC(C)NC(=O)c1ccc(-c2ccccc2Cl)o1 4542694 ACKWVASVFBTRST-UHFFFAOYSA-N 263.724 3.738 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc(C)c(C)c1 4826965 AMJWQAIUXIQDFH-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA CCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1 6729334 ZQZCOBUBOYYKST-UHFFFAOYSA-N 281.315 3.587 0 50 CHAA CC[C@H](C)Oc1ccc(C(=O)NCc2cccs2)cc1 10290369 XCVZGTYPAKWPCC-LBPRGKRZSA-N 289.400 3.855 0 50 CHAA CC1(C)[C@@H]2C[C@@H]1CC=C2CNc1ccc2c(c1)OCO2 100424217 YLIZBENNYADIIY-GXTWGEPZSA-N 271.360 3.820 0 50 CHAA CSc1ncc(Cl)c(C(=O)Sc2ccccc2)n1 28290894 DLVJRJIHKOKQJH-UHFFFAOYSA-N 296.804 3.784 0 50 CHAA Clc1cnccc1CN1CCCC[C@H]1c1nccs1 173757811 RQQKQWRMXPVHJK-ZDUSSCGKSA-N 293.823 3.919 0 50 CHAA CCCN(Cc1ccc(OC)c(C)c1C)CC1CC1 23281614 BEXPTDTVQBHPCH-UHFFFAOYSA-N 261.409 3.934 0 50 CHAA C/C(=C\c1ccccc1)CN1CC(N2CCCC[C@@H]2C)C1 65385203 OMPZPSCQSYZBIV-MOKGIYGOSA-N 284.447 3.649 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)s1 2772737 LEAZLIUXPJECNZ-IUCAKERBSA-N 257.786 3.710 0 50 CHAA Cc1ccc(CN2CCN(C)[C@H](c3ccccc3)C2)s1 215255151 FULCCOPNHSVULC-KRWDZBQOSA-N 286.444 3.545 0 50 CHAA C[C@H](O)c1ccc(Oc2cc(F)ccc2F)cc1 71167954 HRJLAXOCLRVSPS-VIFPVBQESA-N 250.244 3.810 0 50 CHAA Cc1ccc2c(c1)[C@@H](NCc1cnc(C3CC3)nc1)CCC2 459570381 OVGPOTWPAMTXEI-SFHVURJKSA-N 293.414 3.830 0 50 CHAA CCCc1cc(-c2ccc(OC)cc2C)nc(C)n1 426387056 HUYIYRWVUHYGME-UHFFFAOYSA-N 256.349 3.722 0 50 CHAA CC1(CN[C@H](c2ccccc2)c2ccco2)CCOCC1 230396160 IXCLNJZQFPRADU-QGZVFWFLSA-N 285.387 3.775 0 50 CHAA CCCCc1nnc(NCc2c(C)cccc2C)o1 181659037 ZMNUEPRTLYXJHS-UHFFFAOYSA-N 259.353 3.641 0 50 CHAA O=C(O)c1ccc(-c2cc(O)cc(Br)c2)cc1 65343828 GFLRKQGGLVBGNL-UHFFFAOYSA-N 293.116 3.520 0 50 CHAA in-vitro C[C@@H](NCCCCO)C1(c2ccc(Cl)cc2)CCC1 1875281464 BXRWZHLHNWGTJE-CYBMUJFWSA-N 281.827 3.512 0 50 CHAA Cc1ccc2nc(O)[nH]c2c1-c1cnc(C(C)(C)C)o1 1875303835 PNIBWHDNPNYDQI-UHFFFAOYSA-N 271.320 3.529 0 50 CHAA CC(C)C[C@@H](C(=O)Nc1ccc(F)cc1)n1cccc1 888104979 STSMRNFSTCYLOD-HNNXBMFYSA-N 274.339 3.853 0 50 CHAA Cc1ccc(C)c(NCc2ccc3c(c2)OCO3)c1 267265 UBGQZBUHNZBOEM-UHFFFAOYSA-N 255.317 3.644 0 50 CHAA CO[C@@H]1CCC[C@]12CCCN(Cc1cccc(C)c1)C2 1704303044 WEHGZICAJDFTBT-QZTJIDSGSA-N 273.420 3.776 0 50 CHAA C[C@@H]1CCCCN1C(=O)CSCc1ccc(Cl)cc1 16527193 TTZMCNCMEYWCMD-GFCCVEGCSA-N 297.851 3.974 0 50 CHAA O[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F 161060272 YYNHERMFTKJUCF-ZETCQYMHSA-N 289.478 3.698 0 50 CHAA Oc1ccc2cc(-c3nccn3C3CCOCC3)ccc2c1 1857672588 GOJWECUFQIETGS-UHFFFAOYSA-N 294.354 3.760 0 50 CHAA Cc1c(-c2nccn2C2CCOCC2)oc2ccccc12 1857697592 YAHIUTULFHBMBV-UHFFFAOYSA-N 282.343 3.956 0 50 CHAA Nc1c(Cl)cc(C(F)(F)F)cc1Br 165074 OVJCOPVKCCJSFE-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA in-vitro CC1(Nc2nnc([C@H]3OCC[C@H]3c3ccccc3)o2)CCC1 901411401 YLSCSHJGGVWIPZ-KBPBESRZSA-N 299.374 3.669 0 50 CHAA Oc1ccccc1-c1nnc(Cl)c2ccsc12 1857779542 IAVKNLNYHXWLST-UHFFFAOYSA-N 262.721 3.717 0 50 CHAA Cc1cnn(-c2cccc(-c3ccncc3Cl)c2)c1 2325855514 DKTSBSWSALGAJU-UHFFFAOYSA-N 269.735 3.896 0 50 CHAA Fc1ccc2cnccc2c1-c1ccc2c(c1)OCC2 2325855715 MHFHTZUSMZJWAB-UHFFFAOYSA-N 265.287 3.976 0 50 CHAA Cc1cc(F)cn2cc(-c3cc(F)cc(F)c3)nc12 2325901568 LGLHUTOHGLSWHQ-UHFFFAOYSA-N 262.234 3.727 0 50 CHAA Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1 140471 ACAKNPKRLPMONU-UHFFFAOYSA-N 284.384 3.510 0 50 CHAA in-vivo COc1cc(OC)c(NC(=O)c2cccs2)cc1Cl 245062 JDRIZMAQPSCKBR-UHFFFAOYSA-N 297.763 3.671 0 50 CHAA Cc1ccccc1OCC(=O)Nc1ccccc1Cl 361891 MNODPMXREYGXAN-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA O=C(NCc1cccnc1)Nc1cccc(Cl)c1Cl 396270 OCYUZNHONSBJQW-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1cc(C)n(C(=O)[C@H](C)Oc2ccc(Cl)cc2C)n1 447673 KJOAMUNSQHRQCE-LBPRGKRZSA-N 292.766 3.569 0 50 CHAA CCCc1cc(=O)oc2c(C)c(OC(C)C)ccc12 460100 XTZSGRXUCQHFSS-UHFFFAOYSA-N 260.333 3.841 0 50 CHAA C[C@@H](O)c1ccc(CCc2ccc([C@@H](C)O)cc2)cc1 466362 ZRUHIGBQPRZIQJ-ZIAGYGMSSA-N 270.372 3.578 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)NC2CCCC2)cc1 470363 DLAXHMMNWBWZNP-GFCCVEGCSA-N 263.406 3.534 0 50 CHAA Cc1nnc(SCc2ccc(Cl)cc2Cl)o1 794563 HZAITRLMMWUFOT-UHFFFAOYSA-N 275.160 3.977 0 50 CHAA Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)o1 1054064 DSSKEXUNXRUQDD-UHFFFAOYSA-N 297.398 3.991 0 50 CHAA O=C(Nc1nccs1)c1ccc(-c2ccc(F)cc2)o1 1058251 LUZONPFQOPIPOA-UHFFFAOYSA-N 288.303 3.795 0 50 CHAA O=C(Nc1cccc(O)c1)c1ccccc1C(F)(F)F 1071754 YUWVGNPIDBYWEW-UHFFFAOYSA-N 281.233 3.663 0 50 CHAA Cc1ccc2c(c1)[C@@](O)(c1ccccc1)CCS2 1399152 HXFKHHWURCSHAE-INIZCTEOSA-N 256.370 3.727 0 50 CHAA CCCC[C@@H](CC)C(=O)Nc1nnc(C(F)(F)F)s1 2813372 MNSPMGMMJFURAB-SSDOTTSWSA-N 295.330 3.712 0 50 CHAA O=C1CCCC(=O)N1c1ccc(Oc2ccccc2)cc1 3086188 OPZJRYPFQMSFRD-UHFFFAOYSA-N 281.311 3.522 0 50 CHAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 3548473 OHCITOPSEPPMSH-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA Cc1ccc(C)c(/C=C2\N=C(c3ccccc3)OC2=O)c1 3568874 NXFVTWPEJOKUGQ-WJDWOHSUSA-N 277.323 3.648 0 50 CHAA Cc1cc(C)cc(NCc2ccc3c(c2)OCO3)c1 4982258 BPMGGGJYQAGBMB-UHFFFAOYSA-N 255.317 3.644 0 50 CHAA CC[C@@H](NC(=O)Cc1cccs1)c1ccccc1 6742260 AJNVHGXUPXNTLB-CQSZACIVSA-N 259.374 3.558 0 50 CHAA O=C(O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1 11994787 NGUVKIVGNXLBQE-ZDUSSCGKSA-N 262.692 3.545 0 50 CHAA in-vitro O=C(O)c1nc(-c2ccc3ccccc3c2)cs1 12404819 VTDDRXDSQCHJJF-UHFFFAOYSA-N 255.298 3.662 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2ccc(C)cc2C)c1 16578057 PCWPWTHNLMDQIA-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA CCN(CCOc1c(C)cccc1C)Cc1ccccn1 67840439 GGGJYTLWGWOFEK-UHFFFAOYSA-N 284.403 3.599 0 50 CHAA O=C(Nc1cnc2ccccc2c1)c1cccc2cc[nH]c12 172980871 BCRMVXYRFMNBBM-UHFFFAOYSA-N 287.322 3.968 0 50 CHAA C[C@@H]1COCC[C@H]1c1nc(-c2ccccc2Cl)no1 194895444 VNUBKHVKUDADAI-NXEZZACHSA-N 278.739 3.530 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccncc1)N2 216017191 YZFLWQYXBOQANK-IAOVAPTHSA-N 266.344 3.634 0 50 CHAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3C(=O)[C@H](C)CC[C@H]32)C1 238899551 GOCNYSCJLWRRBG-FMBSHMROSA-N 290.403 3.670 0 50 CHAA biogenic CC[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1c1ccccc1 239135359 LCZSTHIODUZSKX-PMPSAXMXSA-N 257.377 3.581 0 50 CHAA C[C@H]1C[C@H](c2ccccc2)CCN1C(=O)c1ccco1 335868919 MXRSENLXMTZHEX-DZGCQCFKSA-N 269.344 3.688 0 50 CHAA Cc1cc(NC(=O)[C@H]2C[C@@H]2Cc2ccccc2)nn1C(C)C 817510443 KNDLAFWKNMRZGH-HOTGVXAUSA-N 297.402 3.590 0 50 CHAA CC[C@H](NC(=O)c1ccc2ncsc2c1)c1ccccn1 1450964940 OODZCPXTTDVSBT-LBPRGKRZSA-N 297.383 3.572 0 50 CHAA CCC(CC)n1nccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 1529120012 QIYKRFPRCDDPBI-JKSUJKDBSA-N 297.402 3.986 0 50 CHAA CCc1c(C)nn(C)c1NC(=O)c1ccc(Cl)c(C)c1 1529162401 ZJIODRYZZUSNFC-UHFFFAOYSA-N 291.782 3.505 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc(C)cc1C 128781 LCDOJJPDVWLOQR-UHFFFAOYSA-N 269.344 3.954 0 50 CHAA Cc1ccc(OC(=O)c2cc3ccccc3o2)cc1 133178 YTLBFPKIYGJKSK-UHFFFAOYSA-N 252.269 3.960 0 50 CHAA Cc1ccc(NCc2ccc3c(c2)OCO3)cc1C 293347 ZOPYWGWMRLIJCR-UHFFFAOYSA-N 255.317 3.644 0 50 CHAA CCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 442153 RECZOIWOBRWZEX-UHFFFAOYSA-N 251.329 3.996 0 50 CHAA O=C([C@H]1CCCO1)N1c2ccccc2Sc2ccccc21 495640 PGELGJFBRDXBOF-CQSZACIVSA-N 297.379 3.995 0 50 CHAA COc1cccc(NC(=O)c2ccccc2SC)c1 614757 GEGRKBYCPYDQEB-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA COc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1 614951 XNQAYXYTDYXNEZ-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA O=Cc1cc(COc2ccc(F)cc2Cl)cs1 1059548 WFHWBEBIXJDAGR-UHFFFAOYSA-N 270.712 3.932 0 50 CHAA COc1ccc([C@@H]2C[C@@H]2C(=O)c2ccccc2)cc1 1389498 YJPKQLQORKPVBN-HOTGVXAUSA-N 252.313 3.682 0 50 CHAA O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1CCCO1 1422628 NRFLMXDTABSKGN-HNNXBMFYSA-N 281.311 3.704 0 50 CHAA CCCCOC(=O)Nc1nc2ccc(OC)cc2s1 1775902 SMBWZEPSDOFNPE-UHFFFAOYSA-N 280.349 3.654 0 50 CHAA aggregator O=C(O)c1ccc(Cl)c(-c2ccc(/C=C/[N+](=O)[O-])o2)c1 2555561 GMZKANLQMXHBDG-AATRIKPKSA-N 293.662 3.546 0 50 CHAA Cc1cc2nc(-c3ccccc3)cc(C(F)F)n2n1 2783946 MBEFQOLWBGGILW-UHFFFAOYSA-N 259.259 3.642 0 50 CHAA CCN(CC)CCCOc1ccccc1Br 2880591 GLUJSARGGQXNRS-UHFFFAOYSA-N 286.213 3.560 0 50 CHAA Cc1cc(C)c2c(CC(=O)Nc3nccs3)coc2c1 2885283 CTVIOMASKMTCSY-UHFFFAOYSA-N 286.356 3.687 0 50 CHAA CC(C(=O)Oc1ccccc1)(C(F)(F)F)C(F)(F)F 3124586 HODCRMLNHLBWKY-UHFFFAOYSA-N 286.171 3.723 0 50 CHAA biogenic C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O 6067463 KBSXJBBFQODDTQ-RYRKJORJSA-N 268.356 3.538 0 50 CHAA in-vitro Cc1ccc(NC(=O)N[C@H](C)c2ccncc2)c(C)c1 6715181 WYDJZBQXDODOFO-CYBMUJFWSA-N 269.348 3.581 0 50 CHAA CCC(=O)Nc1ccccc1OCc1ccccc1 8723238 GSQSAFWVNUUCIA-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccccc1SC 13326758 SCZAJAAOULIVKV-UHFFFAOYSA-N 276.361 3.520 0 50 CHAA Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)c1 16578328 CWLAYLPGKMMVNT-CYBMUJFWSA-N 281.355 3.879 0 50 CHAA CSc1ccccc1C(=O)N1[C@@H](C)CCC[C@H]1C 18030062 AQYPOSGPWYLDQA-TXEJJXNPSA-N 263.406 3.812 0 50 CHAA CCN(C(=O)c1[nH]c2c(C)cc(C)cc2c1C)C(C)C 19228904 AHHFEYUOPQQAJP-UHFFFAOYSA-N 272.392 3.964 0 50 CHAA Cc1ccccc1-n1cc(-c2nc3ccccc3[nH]2)cn1 55401882 KRJJKUVEPWHNBA-UHFFFAOYSA-N 274.327 3.724 0 50 CHAA Clc1cc(Br)ccc1OCC1CC1 95218068 IFFJNPNWEBIHTF-UHFFFAOYSA-N 261.546 3.891 0 50 CHAA Cc1nc(C(=O)NCCCSC2CCCCC2)cs1 96132471 XRHPKRCQOKPPDT-UHFFFAOYSA-N 298.477 3.637 0 50 CHAA CSCc1noc(CC23CC4CC(CC(C4)C2)C3)n1 96138699 VVQKPHJOEJGFTL-UHFFFAOYSA-N 278.421 3.692 0 50 CHAA CC1(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1F 97604132 LHFJMWAZEBNWPS-JTQLQIEISA-N 289.272 3.507 0 50 CHAA Cc1ccc(C(=O)CC(=O)c2ccc(Cl)cc2)c(O)c1 100489383 QUHUQPIPCRWUEQ-UHFFFAOYSA-N 288.730 3.810 0 50 CHAA C[C@@H](NC(=O)c1cc2occc2[nH]1)c1ccc(F)c(F)c1 130663549 GHLDRVAQABQVGY-MRVPVSSYSA-N 290.269 3.530 0 50 CHAA CC(C)(C)[C@H]1CCC[C@@H](NC(=O)CC2(O)CCCC2)CC1 170602511 QRHXHZVRTTTZBG-LSDHHAIUSA-N 295.467 3.793 0 50 CHAA CSCCCCC(=O)Nc1cc(C(F)(F)F)ccn1 180598033 YEVXSJNEAMZIPD-UHFFFAOYSA-N 292.326 3.572 0 50 CHAA CCC[C@H](O)CNCc1ccc(-c2cccc(F)c2C)o1 225392821 KLBYEFQGHMBIJS-ZDUSSCGKSA-N 291.366 3.645 0 50 CHAA CC(C)(C)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1 225655635 WDBHBCCFJFJGCD-GLJUWKHASA-N 293.451 3.619 0 50 CHAA CC1(C)CN(C(=O)Nc2ccccn2)[C@@H]1c1cccs1 287032802 IZEORWGYZIOKHN-CYBMUJFWSA-N 287.388 3.758 0 50 CHAA CSCc1cccc(-c2noc(-c3ccncc3)n2)c1 356585136 VXUDHZGBUSFWFX-UHFFFAOYSA-N 283.356 3.662 0 50 CHAA C/C=C(\F)C(=O)N[C@H](C)c1nc2ccccc2n1C(C)C 585089395 JVOIKRUQVHNZLH-XYHYMSPGSA-N 289.354 3.668 0 50 CHAA Cc1ccc(C(C)C)c(CN2C(=O)C(=O)c3ccccc32)c1 675010708 WKKKGMJCWLIHFD-UHFFFAOYSA-N 293.366 3.848 0 50 CHAA Cc1nc([C@H]2CCCN2Cc2ccccc2F)[nH]c1C 952994156 MSZFBCJKULNKAL-OAHLLOKOSA-N 273.355 3.503 0 50 CHAA CC(=O)Nc1cccc(N[C@@H]2CCOC[C@@H]2CC(C)C)c1 1616041518 XWVARHNVWTVYPK-WMLDXEAASA-N 290.407 3.508 0 50 CHAA Clc1ccc2ccnc(N[C@@H]3CCCOCC3)c2c1 1875295456 YOHVXQVKSYQMCR-CYBMUJFWSA-N 276.767 3.869 0 50 CHAA COc1ccc(-c2noc(CCCc3ccccc3)n2)cc1 203256 MFYSTINQJDJCOE-UHFFFAOYSA-N 294.354 3.921 0 50 CHAA biogenic CCn1c(COc2ccccc2C)nc2ccccc21 214157 PYXXKPJBRAPHLX-UHFFFAOYSA-N 266.344 3.944 0 50 CHAA CC(=O)Nc1ccc(CSc2ccccc2)cc1 317942 FFLXREIWKBWZPU-UHFFFAOYSA-N 257.358 3.937 0 50 CHAA Cc1ccc(NC(=O)N(C)Cc2ccco2)cc1Cl 398397 KVWMJDDPTGZZDK-UHFFFAOYSA-N 278.739 3.905 0 50 CHAA Cc1cccc2c1[C@H]1c3ccccc3C(=O)C[C@@H]1CC2=O 402506 FTPLLENJWAQCDR-CWTRNNRKSA-N 276.335 3.916 0 50 CHAA O=Cc1cc(Cc2ccccc2)cc(Br)c1O 437179 YJBRAWHUGVXENG-UHFFFAOYSA-N 291.144 3.558 0 50 CHAA Cc1cc(C)c(C)c(Cn2c(CO)nc3ccccc32)c1C 572584 JQUHUIGQLONIOZ-UHFFFAOYSA-N 294.398 3.811 0 50 CHAA Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C=O)cc1 732150 YBHVCIIAEJRSLJ-UHFFFAOYSA-N 280.302 3.799 0 50 CHAA c1ccc(CN2CCc3[nH]c4ccccc4c3CC2)cc1 2036930 WOFLJLUPWUTFQQ-UHFFFAOYSA-N 276.383 3.769 0 50 CHAA Cc1ccc(CSc2ncn(-c3ccccc3)n2)cc1 2124138 JAVBFNWBMPZICK-UHFFFAOYSA-N 281.384 3.868 0 50 CHAA CCCCN(CC)C(=O)Nc1ccc(Cl)cc1 2161958 GLSASHQEXSFDSG-UHFFFAOYSA-N 254.761 3.994 0 50 CHAA COc1ccc(C(=O)N(c2ccccc2)C(C)C)cc1 2544850 QWMHSOWUMZAVRH-UHFFFAOYSA-N 269.344 3.750 0 50 CHAA Cc1ccc(C(=O)c2c(C)cccc2C(=O)O)c(C)c1 4799585 PJOFOPQGLKIHJA-UHFFFAOYSA-N 268.312 3.541 0 50 CHAA O=C(O)c1ccc(CNC2CCCCCCC2)cc1 10475362 INWJMODGEPEVMC-UHFFFAOYSA-N 261.365 3.587 0 50 CHAA CN(Cc1ccccc1)c1ccc(C(F)(F)F)cn1 20513364 AIJVRSAMXZYQTC-UHFFFAOYSA-N 266.266 3.737 0 50 CHAA CC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@H]2CCCO[C@H]21 230153510 OFROQGZJFGOMIK-KBAYOESNSA-N 298.430 3.504 0 50 CHAA Nc1ccc(Oc2ccc(F)cc2)c(Br)c1 2576522 FSTQDWCIBNUNGP-UHFFFAOYSA-N 282.112 3.963 0 50 CHAA Cc1cc2c(cc1C(=O)O)-c1ccccc1CS2 71783701 RYFKPPPFSDYBHU-UHFFFAOYSA-N 256.326 3.966 0 50 CHAA O=S(=O)(c1ccccc1)N1C=CC2=C(C=C1)CCCC2 32189227 FWDDAFZGEHOPSQ-UHFFFAOYSA-N 287.384 3.589 0 50 CHAA Cc1ccc2c(C)c(C(=O)NCc3cccnc3)oc2c1C 77460025 PJGUCVFATOVODB-UHFFFAOYSA-N 294.354 3.683 0 50 CHAA C[C@@H](c1cccs1)N(C)Cc1ccccc1C(=O)O 49727607 NBXSICWJVDAXAC-NSHDSACASA-N 275.373 3.639 0 50 CHAA C[C@@H]1CN(Cc2ccccc2-c2ccccc2)CC[C@]1(C)O 91678732 VTGAPZNMZMRVIU-UZLBHIALSA-N 295.426 3.946 0 50 CHAA COc1cc(NC2CCCCC2)c(N)cc1Br 95494815 AOIOZOOEEKTNGE-UHFFFAOYSA-N 299.212 3.785 0 50 CHAA CCCCNC(=O)c1ccc(-c2ccc(C(C)=O)s2)o1 96140976 GPOIFADSWZEMJZ-UHFFFAOYSA-N 291.372 3.741 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1cc(F)cc(C(F)(F)F)c1 97217336 IAHPZOSWYYXZRY-LLVKDONJSA-N 289.272 3.507 0 50 CHAA C1=CC[C@H]2CN(Cc3ccc([C@@H]4CCCO4)s3)C[C@H]2C1 820420197 IVJWYURTPAMXJN-LZWOXQAQSA-N 289.444 3.998 0 50 CHAA Cc1cc(C[C@H](C)N[C@H](C)c2csc(C(C)C)n2)n[nH]1 186423683 WZQQEMULXOBAAE-CMPLNLGQSA-N 292.452 3.580 0 50 CHAA C[C@H](Nc1ncc(F)c(N2CCCC2)n1)C1=CCCCC1 1529168055 UZFPTICTYDFHHW-LBPRGKRZSA-N 290.386 3.517 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2ccc(F)cc2F)c1 13326465 ZBEALUBYGGVHGJ-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA O=C(/C=C/c1ccccc1Cl)NCc1ccccc1 2494108 GTOXAMZVMQGAKT-ZHACJKMWSA-N 271.747 3.670 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12 43090 WZZJQHPNLFLEMB-UHFFFAOYSA-N 282.295 3.982 0 50 CHAA biogenic,in-vitro O=C(c1ccccc1)c1ccc(Br)cc1 154641 KEOLYBMGRQYQTN-UHFFFAOYSA-N 261.118 3.680 0 50 CHAA biogenic,in-vitro CC[C@@H](C)NC(=O)Cc1coc2cc(C)c(Cl)cc12 4868363 XJCOUNHDJCXLEM-SNVBAGLBSA-N 279.767 3.852 0 50 CHAA O=c1[nH]c2ccccc2n1Cc1ccc(Cl)cc1Cl 104737 YOCFOMXFRZFLTM-UHFFFAOYSA-N 293.153 3.685 0 50 CHAA Brc1cccc(CNCc2ccccc2)c1 2576233 PVXFHGJZYYWYQI-UHFFFAOYSA-N 276.177 3.739 0 50 CHAA CON1CCC(Nc2cccc(-c3cccs3)c2)CC1 926035968 GCPKOTRDPULODW-UHFFFAOYSA-N 288.416 3.853 0 50 CHAA CC[C@@H](C(=O)Nc1ccc(OC)cc1OC)c1ccccc1 442394 OAWUTBXRCVTLMP-OAHLLOKOSA-N 299.370 3.836 0 50 CHAA CCCn1c(S)nnc1-c1csc2ccccc12 2569159 GIVLFCHUCMILPU-UHFFFAOYSA-N 275.402 3.859 0 50 CHAA CCn1ncc(-c2ccc3nc(C)ccc3c2)c1C 2356165576 JVQRZVTVMDZZCP-UHFFFAOYSA-N 251.333 3.735 0 50 CHAA Cc1ccc(C)c(NC(=O)NCc2ccccc2F)c1 6731516 FJVLTBPSEJBYPR-UHFFFAOYSA-N 272.323 3.764 0 50 CHAA CC(C)(C)SCCn1cc([C@H]2CC=CCC2)nn1 67714715 FYESXHALEJBEOV-LBPRGKRZSA-N 265.426 3.634 0 50 CHAA CNc1ccccc1C(=O)N(C)[C@@H](C)c1ccc(OC)cc1 67695021 JJHVMWZRCASSBH-ZDUSSCGKSA-N 298.386 3.570 0 50 CHAA CSc1cccc(CN(C)Cc2nccn2C(C)C)c1 215565359 WKOVBOGWKKDPPP-UHFFFAOYSA-N 289.448 3.818 0 50 CHAA COc1ccc2oc(C(=O)c3ccccc3)c(C)c2c1 1385027 XLFDVSVMHOCKGI-UHFFFAOYSA-N 266.296 3.981 0 50 CHAA Cc1cc(C(=O)N(C)CCC[C@H]2CCCO2)ccc1Cl 223238596 MQKJYVLVFOJHRY-AWEZNQCLSA-N 295.810 3.680 0 50 CHAA Cc1ccc([C@H](CNC2CCC(C)CC2)N2CCCC2)o1 236827361 FMSUUHXLEFJHPA-PREGVCBESA-N 290.451 3.893 0 50 CHAA O=C(O)c1c(-c2sccc2Cl)noc1C(F)F 675057566 JEOKYXHSXAFZIL-UHFFFAOYSA-N 279.651 3.692 0 50 CHAA N[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1 707752509 RXKDBFPRKZDVCZ-GFCCVEGCSA-N 286.684 3.802 0 50 CHAA c1nc(CN2CC[C@H](C3CCCCC3)C2)cs1 215152503 PNFLAYFBGYWSDM-ZDUSSCGKSA-N 250.411 3.545 0 50 CHAA C[C@@H]1CCC[C@H](NC(=O)c2ccc(-c3cn[nH]c3)cc2)CC1 1633173265 YUNRLVPUJWSWNA-DYVFJYSZSA-N 297.402 3.775 0 50 CHAA Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c(C)o1 13326469 JBHGNKWHUYDCLF-UHFFFAOYSA-N 255.317 3.637 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)c(F)c1 12380785 SGMPHDYAHUJKLF-SECBINFHSA-N 295.260 3.510 0 50 CHAA CSc1ccccc1C(=O)NCc1cccc(C)c1 13673064 PFLWGWVUOQTLFS-UHFFFAOYSA-N 271.385 3.647 0 50 CHAA Cc1ccc(NC(=O)[C@H]2CCc3cc(F)ccc32)c(C)n1 612226359 KRCZPYREDZSLBZ-HNNXBMFYSA-N 284.334 3.506 0 50 CHAA CN(C)CCCn1c2ccccc2c2ccccc21 2035124 YSZTZAYSHQJVQU-UHFFFAOYSA-N 252.361 3.746 0 50 CHAA O=Cc1cccc(OCc2ccc(F)cc2Cl)c1 2558318 LBATYTBQYKAONS-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro Cc1cccc(COc2ccc(C=CC(=O)O)cc2)c1 1857777539 DJDVQZCOIJLICF-UHFFFAOYSA-N 268.312 3.672 0 50 CHAA CC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 28505 NUUVSJGEDQYERB-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA COc1ccccc1CC(=O)Nc1cccc2c1CCCC2 312276 UZQXYZOUQPUZEC-UHFFFAOYSA-N 295.382 3.755 0 50 CHAA NNc1nc(-c2ccccc2)c(Cl)nc1-c1ccccc1 331496 OGVRFZZQCKSDKA-UHFFFAOYSA-N 296.761 3.750 0 50 CHAA Fc1cc(F)c(F)c(SCCc2ccncc2)c1F 502214 CLVYSEXRXAITAV-UHFFFAOYSA-N 287.281 3.973 0 50 CHAA COc1ccc(O)c(-c2cc(-c3ccccc3C)[nH]n2)c1 1199432 VAHXELJCMANNLM-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA C[C@@H](Cc1ccc(F)cc1)N[C@H](C)CCCC(C)(C)O 2497450 SLKXXSXUKFOWKK-KGLIPLIRSA-N 281.415 3.676 0 50 CHAA O=C(Nc1cccc(O)c1)C1(c2ccccc2)CCCC1 2512638 JBVYHSDAFJHIPF-UHFFFAOYSA-N 281.355 3.843 0 50 CHAA Cc1ccc(-n2cc(CO)c(-c3ccc(Cl)cc3)n2)cc1 2544724 OBULFGMLNLGXID-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1 5019531 ZQNFUXDRYQQYAQ-LJQANCHMSA-N 289.378 3.623 0 50 CHAA CC(C)Oc1cccc(C(=O)N2[C@H](C)CCC[C@H]2C)c1 6728971 YXJHFAHDNYSVQA-ZIAGYGMSSA-N 275.392 3.877 0 50 CHAA Cc1cc2nc(-c3cc(N)cc(C)c3O)oc2cc1C 8703365 KQIIUAPFEOZXAD-UHFFFAOYSA-N 268.316 3.708 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2cccc(OC)c2)cc1 13327771 CNKWMGFZIVEAJF-CYBMUJFWSA-N 283.371 3.749 0 50 CHAA CC(C)(C)[C@@H]1CCC(=O)[C@@H](C(=O)C#Cc2ccccc2)C1 32602646 CICOZPVPDDFBMS-HZPDHXFCSA-N 282.383 3.639 0 50 CHAA Cc1ccc(C)n1CCCNCc1ccccc1Cl 32919503 PXKHNUFBXHBLGR-UHFFFAOYSA-N 276.811 3.938 0 50 CHAA O=C(c1ccc(CCn2cc(Cl)cn2)cc1F)C1CC1 91895714 IYBJRJLJOBLFLL-UHFFFAOYSA-N 292.741 3.511 0 50 CHAA Clc1ccc([C@H]2CN(C3CCSCC3)CCO2)cc1 92901829 PDNZQFNCEUGBOG-OAHLLOKOSA-N 297.851 3.609 0 50 CHAA N[C@@H](c1ccccc1)c1ccc(OC(F)(F)F)cc1 131162652 GZKROCOLNIOKIR-ZDUSSCGKSA-N 267.250 3.633 0 50 CHAA CC(C)Cc1nsc(N[C@H](C)c2cccc(O)c2)n1 185328817 KSCLQRDAECDKBK-SNVBAGLBSA-N 277.393 3.615 0 50 CHAA COc1ccc([C@@H](C)[C@H](C)NCc2ccccc2)cc1 309882480 KAEJVAARGKLQPM-GJZGRUSLSA-N 269.388 3.977 0 50 CHAA COc1ccc2c(c1)CN(C(C)=O)[C@H](C1CCCCC1)C2 370362158 RSQDASJRYNTNDQ-SFHVURJKSA-N 287.403 3.549 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1 669368718 FRTLFBDOCJHNHY-CQSZACIVSA-N 290.366 3.596 0 50 CHAA Cc1nc(NC(=O)c2occc2C(C)C)cc(C2CC2)n1 671215024 ZCCSBBFPNOVPQF-UHFFFAOYSA-N 285.347 3.631 0 50 CHAA COc1ccc(CN(C)C(=O)[C@@H]2CC2(C)C)c2ccccc12 824645528 JPSAEBFIGBTAGE-INIZCTEOSA-N 297.398 3.853 0 50 CHAA CO[C@@H](C)c1ccc(-c2nccc(C(F)(F)F)n2)cc1 1506416616 HMSZLYXYLMNXHM-VIFPVBQESA-N 282.265 3.870 0 50 CHAA CCc1cnc(C)nc1N[C@H](C)c1ccc(F)cc1F 1529187347 SDKFGBOGCWXUSE-SECBINFHSA-N 277.318 3.799 0 50 CHAA CCn1nc(C)c(-c2cc(Cl)c(O)cc2C)c1C 1772813226 VTOYQMLSLYKFQR-UHFFFAOYSA-N 264.756 3.854 0 50 CHAA Cc1cc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)no1 1875284051 LYTPMFUNCLUUFC-UHFFFAOYSA-N 282.347 3.602 0 50 CHAA Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2 127204 JVHLUOYATQMKSF-UHFFFAOYSA-N 292.791 3.725 0 50 CHAA O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O 354395 AJSKEIYPIXTFDQ-UHFFFAOYSA-N 275.735 3.617 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(F)cc2)c1C 463423 IZORNELVZRTDLJ-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA Cc1ccc(-c2cc(C(=O)N3CCC(C)CC3)no2)cc1 815077 ONKNHKFXMQAULV-UHFFFAOYSA-N 284.359 3.522 0 50 CHAA COc1ccc(C)cc1NC(=O)CC1CCCCC1 858593 YHFVZQLKPTUFAL-UHFFFAOYSA-N 261.365 3.913 0 50 CHAA OCCCc1cn(Cc2ccccc2)c2ccccc12 2464476 DTPQJRUTRYGKPW-UHFFFAOYSA-N 265.356 3.615 0 50 CHAA COc1cc(C(C)=O)ccc1OCc1ccc(C)cc1 4342690 KHMYHFALGFJOAJ-UHFFFAOYSA-N 270.328 3.785 0 50 CHAA O=C(NCc1ccccc1F)Nc1ccccc1Cl 6725545 DWWXQYORPAYAMO-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA CCCOc1cccc(C(=O)N2CCCCCCC2)c1 6742573 XFFACHQSYVOHRY-UHFFFAOYSA-N 275.392 3.882 0 50 CHAA C[C@@]12CC3CC(C(=O)NCc4ccncc4)(C1)C[C@](C)(C3)C2 13119547 PJNZVEVZNJXUJB-AFGAAMFOSA-N 298.430 3.694 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCCC[C@@H]2C)ccc1Cl 13329801 DRKQTLPCGJNKMP-QWHCGFSZSA-N 295.810 3.817 0 50 CHAA O=C(C1CCC1)N1CCC[C@H](CCc2ccccc2F)C1 15072445 VEIFYKYAIDPKNR-CQSZACIVSA-N 289.394 3.797 0 50 CHAA CC[C@H](Sc1cccs1)C(=O)Nc1cc(C)on1 16225590 GYEBHPZKURASMV-VIFPVBQESA-N 282.390 3.554 0 50 CHAA CCc1ccc(Nc2ncc3c(n2)C[C@H](C)CC3=O)cc1 18202316 VXCOZWHCCMPUAM-NSHDSACASA-N 281.359 3.548 0 50 CHAA CC(C)=CCC[C@@H](C)NC[C@H]1CCCN(C(=O)C(C)C)C1 19761430 AQLJPIVUCCPIHH-IAGOWNOFSA-N 294.483 3.606 0 50 CHAA Cc1ccc(C(C)(C)C[C@H](C)NCCCn2ccnc2)o1 22077565 NFUSOXFFLYAWQL-AWEZNQCLSA-N 289.423 3.521 0 50 CHAA CO[C@H](C)c1ccc(-c2ccccc2CCN)cc1 67910322 RFBHFNJUVZVNQM-CYBMUJFWSA-N 255.361 3.562 0 50 CHAA CCCCc1n[nH]c2cc(Br)ccc12 74937912 YUYWWOCCPQJSDL-UHFFFAOYSA-N 253.143 3.668 0 50 CHAA in-vitro CC(C)(C)OC(=O)NCc1ccc2ccsc2c1 143436531 MPGWYKMGSVBFRZ-UHFFFAOYSA-N 263.362 3.926 0 50 CHAA CCC[C@H](C(=O)c1ccc(Cl)cc1)N1CCCC1 149775763 NIGBFBTVONRYQN-CQSZACIVSA-N 265.784 3.787 0 50 CHAA in-vitro C[C@@H](c1ccccc1F)N(Cc1ccc(CO)o1)C1CC1 170591335 LHDUEPUWYXZBLX-LBPRGKRZSA-N 289.350 3.637 0 50 CHAA Cc1cccc([C@H]2CCCCN2CCCC(=O)O)c1C 174202048 YRVJDCDMRHCFMQ-MRXNPFEDSA-N 275.392 3.695 0 50 CHAA C[C@@H](NC1(CO)CCC1)c1ccc(SC(F)F)cc1 182428882 YWFGQAINVWPKHP-SNVBAGLBSA-N 287.375 3.567 0 50 CHAA CCc1cccc(C)c1NS(=O)(=O)c1cc(C)oc1C 182765386 VVXQEMGDJHYFSV-UHFFFAOYSA-N 293.388 3.568 0 50 CHAA Nc1cc(C(F)(F)F)cc(Br)c1Cl 198744298 HUQJAIMISRGVBT-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA Cc1nc2c(NC(=O)C3CC3)c(Cl)ccc2s1 225474592 HHXWDFCZAIYOHM-UHFFFAOYSA-N 266.753 3.607 0 50 CHAA CC[C@H](CNC(=O)c1cccc(F)c1)c1ccc(F)cc1 227154730 GHCLOGTVEVZWAE-GFCCVEGCSA-N 289.325 3.888 0 50 CHAA O=C(OCc1snc(Cl)c1Cl)c1cccs1 253424712 JXOBLASHFPQLKV-UHFFFAOYSA-N 294.184 3.868 0 50 CHAA CCOC(=O)c1c(Cl)ccc(OC(F)F)c1Cl 263623359 GTVHRVKACHMZOI-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA CC(C)c1cc(NC(=O)N2CC[C@H](C)C3(CCC3)C2)no1 271392818 VOTCHFVMNALYST-LBPRGKRZSA-N 291.395 3.842 0 50 CHAA CC(C)Cc1ccc(-c2ccc(-n3ccnc3)nn2)cc1 426415701 YHFPUBMWXLBOON-UHFFFAOYSA-N 278.359 3.528 0 50 CHAA CC(C)(C)c1noc([C@H]2CCO[C@@H](c3ccccc3)O2)n1 585133902 ZHLLSWAGMIXFAU-TZMCWYRMSA-N 288.347 3.544 0 50 CHAA CC(C)c1ccc(-c2cn(C(C)C)nc2C(=O)O)cc1 1875353803 GNQNHGWKONRFOU-UHFFFAOYSA-N 272.348 3.953 0 50 CHAA c1cc(NC2CC(c3ncc[nH]3)C2)cc(N2CCCCC2)c1 1875393271 BZYZZYSAEOURMJ-UHFFFAOYSA-N 296.418 3.758 0 50 CHAA C[C@H](C[C@@H]1CCOC1)NC[C@H]1CCCCc2ccccc21 2325752157 VFGMHAKNUIWSGI-SOLBZPMBSA-N 287.447 3.901 0 50 CHAA CCC(C)(C)CCNC(=O)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 2325880189 XZZJSZOLLFKFSI-QXKUPLGCSA-N 292.467 3.937 0 50 CHAA CCCn1c2ccccc2c2nnc(SC(C)C)nc21 67880 FTNBSPUYILDSGC-UHFFFAOYSA-N 286.404 3.890 0 50 CHAA O=C(/C=C/c1ccccc1)N1CCC[C@H](C(F)(F)F)C1 92881 KGACJAACYQJDGL-XEHSLEBBSA-N 283.293 3.501 0 50 CHAA CCn1c(COc2ccccc2)nc2ccccc21 99317 AZIZISXKSAPRMG-UHFFFAOYSA-N 252.317 3.635 0 50 CHAA COc1cc(/C=C/c2ccccc2)ccc1OC(C)=O 118458 XPWHFTQUOIMIEH-CMDGGOBGSA-N 268.312 3.791 0 50 CHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O 121884 DRFFZMPSUPHSJN-UHFFFAOYSA-N 287.262 3.836 0 50 CHAA in-vitro CCc1ccccc1NC(=O)COc1cccc(C)c1C 122185 BVODCVUMJOQNAN-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA Cc1cccc(NC(=O)c2ccc3ccccc3c2)n1 224596 VFYZGMZNFPGOFT-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA NC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1Cl 436805 REJKVUYQJCCCOL-CYBMUJFWSA-N 295.169 3.751 0 50 CHAA CC1(C)C[C@@H]([C@@H](CC(=O)O)Cc2ccccc2)CCO1 519655 YKPUDDGWRMLKKI-LSDHHAIUSA-N 276.376 3.525 0 50 CHAA biogenic,in-vitro O=C(Nc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1 619173 ZQQHAKWFOCNXKF-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA Cc1c(C(=O)N2CCCCCC2)oc2ccccc12 1052356 WBLYIDWYNRZMTH-UHFFFAOYSA-N 257.333 3.757 0 50 CHAA Sc1nnc(SCc2ccc(Cl)cc2)s1 1322030 SYOQAFMUNJKGFW-UHFFFAOYSA-N 274.823 3.773 0 50 CHAA C[C@@H]1CC[C@H]2[C@H](C1)Nc1c(C(=O)O)cccc1C2(C)C 2111296 AXJHPUBYXHXNHC-OSMZGAPFSA-N 273.376 3.893 0 50 CHAA CC(C)N(c1ccccc1)c1ccc(NC(N)=S)cc1 2582388 IIWFDAUEWJIWKZ-UHFFFAOYSA-N 285.416 3.889 0 50 CHAA Cc1ccc(OCCOc2ccccc2C=O)cc1C 2824556 GFLIZISBTQZDSJ-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA Cc1ccc(NC(=O)CSC2CCCC2)c(C)c1 6700666 NUQUMDNPQVLLEZ-UHFFFAOYSA-N 263.406 3.918 0 50 CHAA COc1ccccc1NC(=O)NCc1cccc(Cl)c1 6741742 VYZJWJYHWOTYRL-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1 10119483 ZNDGWPAFWNRYBL-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA Cc1ccccc1-n1nc(-c2cccs2)cc1C(=O)O 15441905 QQNIWGQOALEFAX-UHFFFAOYSA-N 284.340 3.607 0 50 CHAA CCCc1ccc(-c2nccn2Cc2cccnc2)o1 67909302 GGFUKYKAHNHDTB-UHFFFAOYSA-N 267.332 3.539 0 50 CHAA COCCC[C@@H]1CCCN(Cc2ccc(O)cc2Cl)C1 77457477 ADJIZBDKXVJCFT-ZDUSSCGKSA-N 297.826 3.684 0 50 CHAA FC(F)(F)c1nc(Cl)ccc1Br 95845624 XLYJYRSSHPLAGP-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA in-vitro C[C@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1 124116960 ALMDGEVGPAUUJW-GFCCVEGCSA-N 261.262 3.529 0 50 CHAA C/C(=C/c1cnc2ccsc2c1)c1cnccn1 126556436 ZGCQATWULTZLRD-POHAHGRESA-N 253.330 3.647 0 50 CHAA C[C@H](NCc1ccco1)c1cc(Br)cs1 193940497 MURWITCJFUBMHB-QMMMGPOBSA-N 286.194 3.954 0 50 CHAA CCc1c(C(=O)NCC2(C)CCC2)cnn1C(CC)CC 242178765 XAQVGWRQJNPVCA-UHFFFAOYSA-N 291.439 3.727 0 50 CHAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCCC[C@@H]1c1cccnc1 820414243 ZBMNRSHEJUKESZ-CWLKWCNXSA-N 268.404 3.821 0 50 CHAA Fc1ccc(N=c2nc(-c3cccc(Cl)c3)[nH]o2)cc1 1875326690 SBGXKIDLPZLIOV-UHFFFAOYSA-N 289.697 3.695 0 50 CHAA C[C@H](c1ccccc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 32293 IKDCVTBVOYCVLT-WBMJQRKESA-N 297.329 3.509 0 50 CHAA Cc1ccc2nc(C)cc(NCc3cccnc3)c2c1 120791 PLBJONGVKSDDOL-UHFFFAOYSA-N 263.344 3.859 0 50 CHAA O=C(COc1ccccc1Cl)NCCC1=CCCCC1 358772 DFFOHAFTTMXRDX-UHFFFAOYSA-N 293.794 3.726 0 50 CHAA COc1cc2cc(c1)CCc1cc(cc(OC)c1)CC2 393522 BBUDFWAWDCUVDO-UHFFFAOYSA-N 268.356 3.588 0 50 CHAA Cc1cccc(C)c1NCn1c(=O)sc2ccccc21 405690 BBWJOFREXLHILH-UHFFFAOYSA-N 284.384 3.749 0 50 CHAA COc1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1 448719 AULFASUWCGJCJN-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA C[C@@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1 450292 OPXDBXCYQLUPKR-IDVQTMNDSA-N 263.768 3.612 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccc(C)c(C)c2)o1 475236 UPPKITSPCONQFV-CMDGGOBGSA-N 255.317 3.857 0 50 CHAA Cc1ccccc1CNC(=O)/C=C/c1ccc(Cl)cc1 1137526 UPSWCFXYWSNNGE-DHZHZOJOSA-N 285.774 3.978 0 50 CHAA Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1 2695290 VZDWQBVFUYCUPQ-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA COc1cc(C)ccc1OCCCCN1CCC[C@H](C)C1 2822858 XWYUDWFBWDHLML-INIZCTEOSA-N 291.435 3.895 0 50 CHAA Cc1ccccc1CNC(=O)Nc1cccc(Cl)c1 2881968 ZRGNBBJJQOXHJL-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA Cc1cccc(OC(=O)COc2c(C)cccc2C)c1C 2895886 RTSSNZBSPNISMM-UHFFFAOYSA-N 284.355 3.905 0 50 CHAA C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O 3881426 DNXHEGUUPJUMQT-DFGXFYAUSA-N 270.372 3.817 0 50 CHAA in-man Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1F 5126873 WZIXSWPDAVQTJS-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA CCCCCC(=O)Nc1cccc(C(=O)N[C@H](C)CC)c1 12404300 LFXXFHRIVKZIBD-CYBMUJFWSA-N 290.407 3.734 0 50 CHAA CC[C@@H](C)Nc1ccc(-c2nc(CC(C)C)no2)cn1 19836234 APSRWONEFKYYAO-LLVKDONJSA-N 274.368 3.541 0 50 CHAA CCOc1ccccc1-c1cccc2c(N)ccnc12 96162696 CPZOILPSPZPHGK-UHFFFAOYSA-N 264.328 3.883 0 50 CHAA c1ccc(-c2cccc(-c3nc([C@H]4CCOC4)no3)c2)cc1 96166763 DLPKGUIJPGRVDQ-INIZCTEOSA-N 292.338 3.908 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1ccccc1-c1ncc[nH]1 97681906 HQAQOMIBLKJJJX-CQSZACIVSA-N 295.386 3.648 0 50 CHAA Fc1ccc(NCc2ccncc2)cc1Br 133900770 ISMUFDLHWYGPQY-UHFFFAOYSA-N 281.128 3.595 0 50 CHAA Oc1ccc2nc(/C=C/c3csnn3)ccc2c1Cl 170090971 HFQPVFPZPBXCIZ-OWOJBTEDSA-N 289.747 3.616 0 50 CHAA O=C(OCc1nc2ccccc2s1)c1cc[nH]c1C1CC1 225387608 PYEHYUKHHWQDKL-UHFFFAOYSA-N 298.367 3.859 0 50 CHAA Cc1n[nH]c(C)c1-c1ccc2oc(C3CC3)nc2c1 426490341 RZXMKWRYUZSOSJ-UHFFFAOYSA-N 253.305 3.712 0 50 CHAA COc1ccc(-c2nc(C)ncc2C(C)C)cc1F 426597150 AWINRMLFVFCXED-UHFFFAOYSA-N 260.312 3.723 0 50 CHAA C[C@H](N[C@H](C)c1ccnc(O)c1)c1ccc(C(F)F)nc1 658024542 YKXVFDCFNRSLQF-ZJUUUORDSA-N 293.317 3.532 0 50 CHAA CCn1c(C)cc2cc(NC(=O)C3CCC3)ccc21 823582681 ZTLUERSQWWXXPT-UHFFFAOYSA-N 256.349 3.708 0 50 CHAA CCc1c[nH]c2ncnc(Sc3cccc(F)c3)c12 1185638333 ANIJCXRGVJZPJQ-UHFFFAOYSA-N 273.336 3.811 0 50 CHAA CCC(C)(C)NC(=O)c1cc2c(Cl)cncc2s1 1352346301 HXFWSJQYYPHGFD-UHFFFAOYSA-N 282.796 3.868 0 50 CHAA c1ccc2c(c1)CC(SC[C@@H]1CC[C@@H](C3CC3)O1)=N2 1458947135 WTTHDMXNCLNREF-ZFWWWQNUSA-N 273.401 3.964 0 50 CHAA CC1(C)CC[C@@H](N2CC(c3nc4ccccc4[nH]3)C2)C1 1857675087 KHRWMTMKWWQVDT-CYBMUJFWSA-N 269.392 3.541 0 50 CHAA Clc1c[nH]ccc1=NCCCCCc1ccccc1 2325873366 FIBGUYMTIBXLCF-UHFFFAOYSA-N 274.795 3.982 0 50 CHAA Cc1ccc2c(c1)CC(=O)c1cc([C@H](C)C(=O)O)ccc1O2 80 REHLODZXMGOGQP-NSHDSACASA-N 296.322 3.714 0 50 CHAA in-man CC(C)(C)c1ccc(Oc2ncccc2C(=O)O)cc1 132039 CWEMPNYYKUSIDA-UHFFFAOYSA-N 271.316 3.870 0 50 CHAA O=C(CCc1ccccc1)Nc1ccc(F)cc1F 256251 FLIMLUJSIMFQMX-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA Cc1ccc(SCc2nc(-c3ccccn3)no2)cc1 615810 PIZBEYRLYBNTOW-UHFFFAOYSA-N 283.356 3.732 0 50 CHAA CCC(CC)c1nnc(NC(=O)c2cccs2)s1 617400 LFJFALMXCAEBKZ-UHFFFAOYSA-N 281.406 3.756 0 50 CHAA CCc1ccc(-c2nc3cc(C)ccn3c2C=O)cc1 1527489 VTCFTPNMNKFMBL-UHFFFAOYSA-N 264.328 3.685 0 50 CHAA COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2nccc2N1 2774942 HBCXWEXMERAVIT-CMPLNLGQSA-N 297.280 3.552 0 50 CHAA Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1 3877591 HGEGZSTYXAOYQV-UHFFFAOYSA-N 285.387 3.820 0 50 CHAA biogenic Cc1cc(C)c(C(=O)c2ccc(C(=O)O)cc2)c(C)c1 4996304 QFTOOAGTYSVOBN-UHFFFAOYSA-N 268.312 3.541 0 50 CHAA Cc1ccc(C(C)(C)C)c(OCCn2ccnc2)c1 6478588 SRFNHVLTBSUXKY-UHFFFAOYSA-N 258.365 3.568 0 50 CHAA COc1ccc(CNC(=O)Nc2ccc(C)c(C)c2)cc1 6741415 DASBZPWRFJFGMQ-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA C[C@@H]1CN(Cc2cc(F)ccc2F)Cc2ccccc2O1 12040396 LGYQJHRTEAXZQZ-GFCCVEGCSA-N 289.325 3.748 0 50 CHAA C[C@H](NC(=O)c1ccncc1)c1ccc(C(C)(C)C)cc1 12383693 HYCFMVTWOUGQEM-ZDUSSCGKSA-N 282.387 3.870 0 50 CHAA CC1CCN(CCOC(=O)Nc2ccc(Cl)cc2)CC1 15782086 WKKORWDCSLRDMB-UHFFFAOYSA-N 296.798 3.620 0 50 CHAA CC(C)n1ncc2[nH]c(-c3cc4ccccc4o3)nc21 19337267 SUIHFMFCYRFRQI-UHFFFAOYSA-N 266.304 3.754 0 50 CHAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(Cl)c(Cl)c1 22078191 NDOZPBNTVAXUDP-ABAIWWIYSA-N 299.245 3.662 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1C 36566228 JUSFLHNEKKWAQQ-UHFFFAOYSA-N 278.352 3.691 0 50 CHAA CNCc1cc(/C=C/c2ccccc2)ccc1OC 67740328 DACJIUKUWZKIJJ-CMDGGOBGSA-N 253.345 3.585 0 50 CHAA Cc1cccnc1[C@@H](Nc1cc(C2CC2)ncn1)C1CC1 91625168 LYEKOESXYNPJPH-KRWDZBQOSA-N 280.375 3.621 0 50 CHAA CC[C@H]1CCCCN1c1ncnc2c(C)csc12 170610824 GTKFRQUPFMYRQV-NSHDSACASA-N 261.394 3.769 0 50 CHAA O=C(CCCC1CCCCC1)O[C@@H]1CCSC1 170620768 OXKUKAFTKDMVCR-CYBMUJFWSA-N 256.411 3.786 0 50 CHAA CCc1cccc(OCCn2nc(C3CC3)nc2C2CC2)c1 181721474 YPGJMIHELWYWKG-UHFFFAOYSA-N 297.402 3.674 0 50 CHAA Cc1noc(C)c1C(=O)N(C)[C@@H](C)c1cc2ccccc2o1 192617738 QWUVOUWBCFXHCG-NSHDSACASA-N 298.342 3.871 0 50 CHAA CCS[C@@H]1CCCCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 225422661 CFKFWHWSGPYGCP-YHUYYLMFSA-N 295.492 3.947 0 50 CHAA CCc1cccc(CC)c1NC(=O)[C@@H]1C[C@@H](C)CCO1 340716234 PPQOJGPSRKKKPZ-WFASDCNBSA-N 275.392 3.565 0 50 CHAA Br[C@@]12C[C@H]3C[C@@H](C1)C[C@](N1CCCC1)(C3)C2 383571116 CIVARSFDXZMBQT-LVEBTZEWSA-N 284.241 3.569 0 50 CHAA CC(C)(C)c1noc([C@@H]2CCO[C@@H](c3ccccc3)O2)n1 585133899 ZHLLSWAGMIXFAU-GXTWGEPZSA-N 288.347 3.544 0 50 CHAA CC(C)(C)OC(=O)Nc1c(C=O)ccc2ccccc12 725262406 YGHDTHYKHQXALZ-UHFFFAOYSA-N 271.316 3.999 0 50 CHAA O=C(c1cc2c(s1)CCCCC2)N1Cc2ccncc2C1 808102193 GEHNADGDZVKZBR-UHFFFAOYSA-N 298.411 3.568 0 50 CHAA C[C@H](NC1CCC2(CC1)COC2)c1ccccc1Cl 883378381 KDZYZIVXSFSNPR-LBPRGKRZSA-N 279.811 3.950 0 50 CHAA Cc1ccc(-c2nccn2Cc2ccc(CN(C)C)cc2)o1 1857675310 SBNYUMQWNODPAV-UHFFFAOYSA-N 295.386 3.561 0 50 CHAA CC1(C)CC(CSc2cccc3cccnc23)=NO1 1875298833 OXZYJINKBHDOHH-UHFFFAOYSA-N 272.373 3.882 0 50 CHAA Cc1ccncc1-c1ccc(OC[C@@H]2C[N@@]2CC2CC2)cc1 1875384902 JUZKUXSYHXMJQA-LAUBAEHRSA-N 294.398 3.530 0 50 CHAA Fc1ccnc(NC[C@@]23CCCC[C@@H]2C3)c1Cl 2325826503 CTCIPNJCLJPPHR-RNCFNFMXSA-N 254.736 3.866 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)c1ccc(N(C)C)cc1 30313 QYYOZFHHMYVNBH-UHFFFAOYSA-N 288.778 3.967 0 50 CHAA CC(C)(C)C(=O)C[C@@](C)(O)c1ccc(Cl)cc1 53129 ZRTCFZYMFAPHJY-CQSZACIVSA-N 254.757 3.553 0 50 CHAA CC(C)c1cc(Br)c(N)c(Br)c1 152807 CJEBZUFROMNDEK-UHFFFAOYSA-N 293.002 3.917 0 50 CHAA in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC1 183589 CNRQABQHJNMMCM-UHFFFAOYSA-N 290.750 3.539 0 50 CHAA CCOC(=O)c1c(C)nsc1Nc1cc(C)ccc1C 213839 JHQQRROHZNBVHF-UHFFFAOYSA-N 290.388 3.989 0 50 CHAA CCOC(=O)Nc1cccc(Nc2ccccc2)c1 256656 WOODPAWHQGLZAE-UHFFFAOYSA-N 256.305 3.999 0 50 CHAA C[C@@H]1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 280005 XGRCNMHFPNLYAF-CABCVRRESA-N 276.399 3.526 0 50 CHAA COc1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1 332628 WFVYBTVDLFICII-UHFFFAOYSA-N 277.751 3.727 0 50 CHAA CCC[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 383585 YZFKJEOWLYSGIP-QMMMGPOBSA-N 260.164 3.912 0 50 CHAA Cc1ccccc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1 462187 VGXJGGGQUVEVMX-UHFFFAOYSA-N 296.370 3.842 0 50 CHAA Cc1cc(C)cc(-n2c(S)nnc2-c2ccccc2F)c1 610641 DBSFZTBKGWKZEJ-UHFFFAOYSA-N 299.374 3.979 0 50 CHAA CCOC(=O)[C@@H](C)Oc1ccc(C(C)(C)CC)cc1 2732090 JZXVHBFBHOLGQT-GFCCVEGCSA-N 264.365 3.705 0 50 CHAA CCCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 2868486 PROYUDIIADLXQD-AWEZNQCLSA-N 299.370 3.881 0 50 CHAA C[C@@H](O)[C@H]1CC2c3ccccc3C1c1ccccc12 3127988 SWJSSFKTBMOHTA-WNRVHTHHSA-N 250.341 3.665 0 50 CHAA COc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1 4982726 UWSIRIJRXMPDBR-GOSISDBHSA-N 282.387 3.817 0 50 CHAA Cc1ccc(C2=N/C(=C\c3cc(C)ccc3C)C(=O)O2)cc1 5052576 QJGWIWOXGGBDBJ-BOPFTXTBSA-N 291.350 3.956 0 50 CHAA Cc1nc2c(C)cc(Cl)cc2c(O)c1CN1CCCC1 8717233 MMHREYPVJLXPPW-UHFFFAOYSA-N 290.794 3.806 0 50 CHAA CCC(C)(C)C1CCC(NC(=O)c2cc(C)on2)CC1 13331203 XWMFQAQJUSJLJL-UHFFFAOYSA-N 278.396 3.708 0 50 CHAA O=C(C[C@H](c1ccccc1)c1ccccc1F)N1CCCC1 15063974 YSOHSLNOMWDQOE-QGZVFWFLSA-N 297.373 3.970 0 50 CHAA Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(CC3CC3)C2)c1 19111074 XUBRKMBDYIPJDX-KRWDZBQOSA-N 295.430 3.975 0 50 CHAA COc1ccc2nc(C(F)(F)F)cc(Cl)c2c1 36913095 RVBOGCSHKBTGDA-UHFFFAOYSA-N 261.630 3.916 0 50 CHAA in-vitro Nc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1 40350868 XRHJRVCXGMCEBA-UHFFFAOYSA-N 271.707 3.639 0 50 CHAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccccc2C)on1 47321649 CUIWKUFBMBMPFN-CQSZACIVSA-N 285.347 3.660 0 50 CHAA Cc1nc(-c2ccc(Br)cc2)c(C(=O)O)s1 57627746 SDCYEXCIKYWMEP-UHFFFAOYSA-N 298.161 3.579 0 50 CHAA in-vitro Clc1ccccc1-c1ccnc2nc(-c3ccco3)nn12 67640860 MWHVKSUYPBATHK-UHFFFAOYSA-N 296.717 3.705 0 50 CHAA Cc1ccc(CN2CCCC[C@H]2CCn2cccn2)s1 77357385 ZLJPRACDCYSZAQ-HNNXBMFYSA-N 289.448 3.698 0 50 CHAA C[C@@H](NC(=O)Nc1ccc2c(c1)COC2)C1=CCCCC1 96153541 RKTRTKSSVSKYEY-GFCCVEGCSA-N 286.375 3.727 0 50 CHAA C[C@H](NC(=O)Nc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 101899805 KVGMTVUPUOMKSE-ABHRYQDASA-N 258.365 3.633 0 50 CHAA O=C(O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1 113670516 DKQBMLLBSPXXDM-UHFFFAOYSA-N 298.672 3.895 0 50 CHAA Cc1ccc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)n1C 122182805 NLKQFLFMOYBZSV-MRXNPFEDSA-N 296.414 3.599 0 50 CHAA Cc1sc([C@@H]2CCCN2)nc1-c1cc(F)ccc1F 170091428 PALMWRXWPLTSNV-LBPRGKRZSA-N 280.343 3.821 0 50 CHAA C[C@H]1CCC[C@@H](C)N(C(=O)c2cc(-c3ccccc3)[nH]n2)C1 170639049 UDOJEJIANPNXBI-UONOGXRCSA-N 297.402 3.727 0 50 CHAA Cc1ccc(F)cc1CNc1cccc(-c2nnco2)c1 226513918 RDGJTJLFSYVRHB-UHFFFAOYSA-N 283.306 3.796 0 50 CHAA CC(C)C[C@H]1CCCCCN1C(=O)c1cc(C2CC2)no1 252485379 GSTWGJJPKCPLJT-CQSZACIVSA-N 290.407 3.983 0 50 CHAA Cc1cc(C)c(CN[C@@H](C)c2ccncc2F)c(C)c1 252503290 VASHXXPTWMBTOE-AWEZNQCLSA-N 272.367 3.997 0 50 CHAA F[C@]1(Br)[C@@H]2[C@H]3[C@H]4C=C[C@@H]([C@@H]3C3(CC3)[C@@H]21)C41CC1 252694761 PQVHWNNEXXKKEF-NLGAULFJSA-N 295.195 3.915 0 50 CHAA CCC[C@@H]1[C@H](CC)C[C@H](CC)[C@@H](O)[C@@]1(CC)CO 253608218 IYPYZCBRSAZZKB-JKJDWNRSSA-N 256.430 3.608 0 50 CHAA Cc1occc1C(=O)N[C@H](CC(C)C)c1cccnc1 299780315 PSQKICUPTJINSA-OAHLLOKOSA-N 272.348 3.500 0 50 CHAA CCCc1ccccc1NC(=O)NCC[C@@H]1CCCOC1 299798414 RWHLMJFRHNYDQF-AWEZNQCLSA-N 290.407 3.577 0 50 CHAA COCC1(CNCc2ccc(Cl)cc2C)CCC1 336797174 ZEJQELVEVNEEAL-UHFFFAOYSA-N 267.800 3.555 0 50 CHAA COc1ccc([C@@H](C)Nc2cc(C(C)C)ncn2)cc1F 520309264 OMVHIYJCLOTFIU-LLVKDONJSA-N 289.354 3.921 0 50 CHAA CC(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C[C@@H]3C 584906303 VRLWHIPRAMRFAL-JTQLQIEISA-N 299.370 3.718 0 50 CHAA CC(C)c1cc(N2CC[C@H](OC(F)F)C2)nc(C(C)C)n1 606441571 RKCUYGBIVIIUMU-NSHDSACASA-N 299.365 3.541 0 50 CHAA c1ccc2nc(NCCCCN3CCCCCC3)cnc2c1 952872834 DUHOALHVAUUSHD-UHFFFAOYSA-N 298.434 3.698 0 50 CHAA CC(C)/C=C(\CNCc1noc(C2CC2)n1)c1ccccc1 952873476 ZKACEIPJTFIRPY-MHWRWJLKSA-N 297.402 3.776 0 50 CHAA OCc1cccc(-c2cnc3cc(F)ccc3c2)c1 1241509368 ZPZSBLVWJXOUHB-UHFFFAOYSA-N 253.276 3.533 0 50 CHAA CCc1nc(O)c(C(=O)NCCCCC(C)(C)C)cc1C 1293193747 KQEKTXKNWSUOIS-UHFFFAOYSA-N 292.423 3.604 0 50 CHAA C=Cc1ccc(N2CCC[C@]3(CCC[C@H]3OC)C2)nc1 1704313477 QENIQALXSZFELD-NVXWUHKLSA-N 272.392 3.510 0 50 CHAA c1cc(CN=c2cc3c(c[nH]2)CCC3)cc(CC2CCC2)c1 2325841720 DVQHWTYSMWQOQV-UHFFFAOYSA-N 292.426 3.947 0 50 CHAA CC[C@@H](C(=O)Nc1cccc(NC(C)=O)c1)c1ccccc1 35680 KXTXRRNNFILWRT-QGZVFWFLSA-N 296.370 3.777 0 50 CHAA O=C(O)c1ccc(CSCc2ccccc2F)o1 266801 RSESNYYJKLUSQA-UHFFFAOYSA-N 266.293 3.550 0 50 CHAA O=C1c2ccccc2-c2nc3ccc4c5c(ccc(c35)n21)CC4 291802 FLTZPEKFGLNHHS-UHFFFAOYSA-N 296.329 3.957 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 437342 AJEUFFALBREZDZ-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA O=C(Cc1c(Cl)cccc1Cl)NC1CCCC1 2726391 COAKOUWDBLRJNK-UHFFFAOYSA-N 272.175 3.595 0 50 CHAA CCCCn1cc(SCC(=O)O)c2ccccc21 2988187 RXNKIWUNAVPYPG-UHFFFAOYSA-N 263.362 3.618 0 50 CHAA c1ccc(CN2CCC(NCC3CCCCC3)CC2)cc1 3683640 BBTAVODBEXLYBZ-UHFFFAOYSA-N 286.463 3.821 0 50 CHAA O=c1oc(/C=C/c2ccccc2)nc2sc3c(c12)CCC3 4147663 UFFDMEMFAQWZGC-MDZDMXLPSA-N 295.363 3.909 0 50 CHAA CC(C)=CCC[C@@H](C)CCOC(=O)CN1CCCCC1 5532246 YNCRLJORIAPKTP-MRXNPFEDSA-N 281.440 3.788 0 50 CHAA Cc1cc(NC(=O)c2ccco2)c2cc(F)cc(F)c2n1 16625506 GPWRCIVBSPQWDE-UHFFFAOYSA-N 288.253 3.667 0 50 CHAA Cc1nc2c(c3c1[nH]c1ccccc13)[C@@H](N)CC(C)(C)C2 19563732 KNOJYWPMDFQPCP-LBPRGKRZSA-N 279.387 3.997 0 50 CHAA biogenic COc1ccc(-c2cccc(C(=O)O)c2)cc1Cl 33428054 OMNGOBJTDWDOJT-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro C[C@H]1CCC[C@@H](C)N1CCCC(=O)c1ccccc1 37322776 ILYDOLPBZRLXMK-GASCZTMLSA-N 259.393 3.912 0 50 CHAA Nc1nc(Cl)cc(Nc2cccc3ccccc23)n1 59916484 HPAISAHMTXBYSK-UHFFFAOYSA-N 270.723 3.609 0 50 CHAA FCCCN1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 71746159 JUUUHQWHJJDJOK-ZDUSSCGKSA-N 292.181 3.726 0 50 CHAA CCCCCCc1c(C)[nH]c2nc(C)ccc2c1=O 71784164 PIMUDNUOTBLXKQ-UHFFFAOYSA-N 258.365 3.663 0 50 CHAA CC[C@@H]1CN(Cc2ccccc2SC)CCN1C(C)C 72156563 HFJMLHHOZRHOSX-MRXNPFEDSA-N 292.492 3.713 0 50 CHAA Fc1cccc2ncnc(NCc3cccc4[nH]ccc34)c12 91636257 PFIRMCUSEWLRLC-UHFFFAOYSA-N 292.317 3.862 0 50 CHAA FC(F)(F)[C@](F)(Cl)C(Cl)(Cl)Cl 114731974 BFJGKEZYSSAZTR-SFOWXEAESA-N 253.837 3.824 0 50 CHAA C[C@]12CC[C@H]1C[C@H]2OC(=O)COc1ccc2ccccc2c1 245253563 HPGCVSXJEMUUBG-WDYCEAGBSA-N 296.366 3.950 0 50 CHAA CCCN(C/C=C/c1ccccc1)Cc1nc[nH]c1C 252501715 UIHJCDIBYAOWDS-JXMROGBWSA-N 269.392 3.644 0 50 CHAA CC(C)(C)[C@@H]1CN(C(=O)c2ncccc2O)c2ccccc21 331882254 CFGKPQLATXSQDJ-CYBMUJFWSA-N 296.370 3.577 0 50 CHAA O=C(C[C@H]1C=CCC1)Nc1ccccc1CN1CCCC1 828075107 LSSILCAAVZJITP-HNNXBMFYSA-N 284.403 3.577 0 50 CHAA Cc1cc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)cnc1Cl 859781475 QJOUJYCOJOBGIF-SOUVJXGZSA-N 298.773 3.568 0 50 CHAA CC[C@@H](C)Oc1cccc(CNCc2cccc(CO)c2)c1 952966716 FRHFXJYVLUTZMU-OAHLLOKOSA-N 299.414 3.646 0 50 CHAA Cc1c(Cl)cccc1NC(=O)CCN1CCC[C@H](C)C1 176199 AQYOJUSOIYQPOJ-LBPRGKRZSA-N 294.826 3.709 0 50 CHAA CC[C@@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccc(Cl)cc1 226620 BACBEVFAACTKOF-RYUDHWBXSA-N 280.751 3.559 0 50 CHAA O=C(Nc1nccs1)c1ccc2ccccc2c1 273498 KKFQXWRVYFMDOH-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA C[C@@H](NC(=O)C1CCCC1)c1ccc(Br)cc1 306704 UDJWMOZVZIAVLX-SNVBAGLBSA-N 296.208 3.817 0 50 CHAA CCOC(=O)[C@H](C)C1=CCCc2c(C)ccc(C)c21 397147 LPKQZGGDFFFITK-CYBMUJFWSA-N 258.361 3.832 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 408570 RWRQOFQLWGJFER-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA CC[C@](C)(CC(=O)Nc1nccs1)c1ccccc1 532408 NVFCYBHAWMRUHT-OAHLLOKOSA-N 274.389 3.840 0 50 CHAA O=C(NCc1ccco1)c1ccccc1-c1ccccc1 618423 DLHFETUGSYTIOJ-UHFFFAOYSA-N 277.323 3.877 0 50 CHAA Cc1ccc(-c2cc(N)n(-c3ccccc3F)n2)cc1 2532593 BMDKLVDFENHVNX-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA Cc1noc(C)c1C(=O)NCc1ccc(Cl)cc1Cl 3533531 URPVCTOKRUQRBY-UHFFFAOYSA-N 299.157 3.528 0 50 CHAA Cc1ccc(CNC(=O)c2ccc(OC(C)C)cc2)cc1 3554450 DQDYLAPLEVDTMZ-UHFFFAOYSA-N 283.371 3.712 0 50 CHAA Cc1ccc(OC(=O)c2cc3ccccc3oc2=O)c(C)c1 4820339 XXTZQYJYQHSZOI-UHFFFAOYSA-N 294.306 3.629 0 50 CHAA COc1cccc([C@H](C)NC(=O)Nc2ccccc2C)c1 6699804 BNOSGTPPGAUMQW-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA Cc1ccc(C)c(S(=O)(=O)Nc2cc(F)ccc2C)c1 7405625 PPUJSITWDVYSIP-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA CCc1cn[nH]c1[C@H]1CCCN(C[C@@H](C)c2ccccc2)C1 11789838 ZBJDYUPPOBSMOV-QAPCUYQASA-N 297.446 3.955 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2csc(C)c2)cc1 13329304 OOZIZKKPZFVRCG-GFCCVEGCSA-N 289.400 3.946 0 50 CHAA Sc1ccc(Br)c(Br)c1 34325927 YCDUVMUODNTCRB-UHFFFAOYSA-N 267.973 3.500 0 50 CHAA CC(C)CC[C@H](c1ccccc1)N(C)C(=O)Cc1c[nH]cn1 55283927 WAJVMMQWOOFDLG-QGZVFWFLSA-N 299.418 3.588 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)NCc2cccs2)cc1 69536292 IQLLJYCTYDYTJD-LBPRGKRZSA-N 291.441 3.854 0 50 CHAA c1cc2c(c(-c3ccc4ncccc4c3)c1)CCNC2 72128349 HIAUUVCBTGFLQN-UHFFFAOYSA-N 260.340 3.548 0 50 CHAA CN(C)Cc1cn(Cc2ccccc2)c2ccccc12 95918034 HQGXTZKYVCVNDU-UHFFFAOYSA-N 264.372 3.751 0 50 CHAA O=C(Nc1cccc(Cl)c1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101597481 CZMYRKIVAKHYLK-RBJBARPLSA-N 261.752 3.571 0 50 CHAA O[C@@H]1CCOc2c(NCc3ccc4c(c3)CCC4)cccc21 184068716 IICBNHMNNSUDEB-GOSISDBHSA-N 295.382 3.603 0 50 CHAA CCc1nn(C)cc1N[C@@H](CC)c1ccc(C)cc1 225877437 IBNGNMRPEUEWLK-AWEZNQCLSA-N 257.381 3.854 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc2occc2c1 263524413 SOZUGJGOAJTHAP-BMFZPTHFSA-N 299.370 3.651 0 50 CHAA CC(C)(C)OC(=O)n1c(CO)cc2c(Cl)cccc21 584906610 MJELCIINMGHXDG-UHFFFAOYSA-N 281.739 3.570 0 50 CHAA Cc1cccc(CN(Cc2n[nH]c(C)n2)C2CCCCC2)c1 1529158844 NZHYRMIQTNWTFL-UHFFFAOYSA-N 298.434 3.756 0 50 CHAA O=C1C[C@@H](c2ccc(-c3ccc(Cl)cc3F)cc2)CN1 1875246898 GQXMOKADJFDZIT-GFCCVEGCSA-N 289.737 3.750 0 50 CHAA CC1(C)CCC[C@@]2(CCN2Cc2nc(C3CCC3)no2)C1 2325827685 NHMZFKMXQFKYMD-QGZVFWFLSA-N 289.423 3.882 0 50 CHAA Cc1cc(C)cc(Cn2c(=O)sc3ccccc32)c1 389909 PVAXENNXBUSLAF-UHFFFAOYSA-N 269.369 3.728 0 50 CHAA COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 394586 UPVYFJALDJUSOV-UHFFFAOYSA-N 264.365 3.774 0 50 CHAA biogenic,in-vitro CCOc1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1 579884 QYZKHAFHJQEQTP-MRXNPFEDSA-N 299.370 3.881 0 50 CHAA CC[C@@H](c1ccc(OC)cc1)[C@H](N)c1ccc(OC)cc1 1595242 ISFKIIUDJLSBCL-ZWKOTPCHSA-N 285.387 3.897 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)NC2CCCCCC2)cc1 3428174 GJSMCHHIODCPGP-AWEZNQCLSA-N 275.392 3.601 0 50 CHAA Sc1nnc(-c2cccs2)n1-c1ccccc1Cl 5927324 OOASBQSZDCGJPN-UHFFFAOYSA-N 293.804 3.938 0 50 CHAA COc1ccc(/C(=C\c2ccc(Cl)cc2)C(=O)O)cc1 11593252 IXQZHRKDPRWGLQ-XNTDXEJSSA-N 288.730 3.974 0 50 CHAA c1ccc2nc(SCCN3CCCCC3)ccc2c1 16649649 KRKGWPADWXMPMO-UHFFFAOYSA-N 272.417 3.813 0 50 CHAA CCc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19537051 DQXABZBQGOYQLP-UHFFFAOYSA-N 294.442 3.567 0 50 CHAA Cc1cc(C)c(C(N)=O)c(-c2cccc3ccsc23)n1 20858286 KMVXGQCONRWZCP-UHFFFAOYSA-N 282.368 3.679 0 50 CHAA COC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 30834274 PNGPLXNUDHCWMF-UHFFFAOYSA-N 260.333 3.534 0 50 CHAA CCOC(=O)[C@@]1(c2ccccc2)Nc2ccccc2S1 71772698 MBVOOIQEKSTUAZ-INIZCTEOSA-N 285.368 3.620 0 50 CHAA Cc1nnc(-c2ccc(CCOc3ccc(F)cc3)cc2)o1 82138607 LNANIOHACYWUED-UHFFFAOYSA-N 298.317 3.806 0 50 CHAA Cc1sc(-c2ccncc2)nc1-c1ccccc1O 84847206 IKQSWEWBXXVVDE-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA CCN(CCN1CCCCCC1)Cc1cc(F)ccc1F 97636511 BFMHCULOLVZEHQ-UHFFFAOYSA-N 296.405 3.663 0 50 CHAA C[C@@H](Nc1cccc(OC2CCCC2)c1)c1cnn(C)c1 183081293 UWFGGIWGEOUJNE-CYBMUJFWSA-N 285.391 3.915 0 50 CHAA CCCCNCc1c(Cl)cccc1Br 261493506 CLHRWJALACPUFL-UHFFFAOYSA-N 276.605 3.992 0 50 CHAA Cc1ccnc(-c2csc(-c3cccc(C(=O)O)c3)n2)c1 328593627 PSEDQGKDUXCQTP-UHFFFAOYSA-N 296.351 3.879 0 50 CHAA CCCC1(O)CCN(c2cc(CC)nc3ccccc23)CC1 952845905 JJYLNTSNHLVJCG-UHFFFAOYSA-N 298.430 3.929 0 50 CHAA COc1cc(-c2cc(F)cc(N3CCCC3)c2)ccc1O 1240613993 FOVRXNVSQZPGDB-UHFFFAOYSA-N 287.334 3.807 0 50 CHAA C[C@]12C[C@@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2 1772804773 UEPGYTCTJNHMIY-IAQYHMDHSA-N 274.364 3.795 0 50 CHAA Cc1nc2cc(-c3nc(C)c(C)c(C)n3)ccc2s1 1875240622 CUCCTAFGAWCFJF-UHFFFAOYSA-N 269.373 3.987 0 50 CHAA O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCC2 129960 XQVDQBUDJDSCEP-UHFFFAOYSA-N 292.334 3.861 0 50 CHAA biogenic O=C(Cc1ccc(F)cc1F)Nc1ccc(Cl)cc1 136001 VJGAPOFIWMGFKD-UHFFFAOYSA-N 281.689 3.799 0 50 CHAA CC(=O)c1c(-c2ccc(C)cc2)c2ccccc2[nH]c1=O 172831 FEHMGHVLOZTCPA-UHFFFAOYSA-N 277.323 3.706 0 50 CHAA COc1cccc(Nc2ncnc3sc(C)cc23)c1 224071 KQAFIYKQZPILOM-UHFFFAOYSA-N 271.345 3.752 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)o1 269399 CZUVNOAPKYOHKR-UHFFFAOYSA-N 287.315 3.528 0 50 CHAA COc1ccc(OC)c(NC(=O)c2cc(C)ccc2C)c1 514620 YSJGFKKZKGOCGJ-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CCCCc1cc(=O)oc2c(C)c(OCC)ccc12 2817858 HCYDTNVIMIZHHQ-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA CCc1cc2c(NCc3ccco3)nc(C)nc2s1 4488385 DUWDPKSKFCYUHK-UHFFFAOYSA-N 273.361 3.767 0 50 CHAA CCCC(=O)Nc1cccc(C(=O)Nc2ccccc2)c1 59238904 LSIQOPXWXLNEQW-UHFFFAOYSA-N 282.343 3.678 0 50 CHAA CCC(=O)Nc1ccccc1-c1cc(OC)ccc1OC 67920323 BBUKDMOVPSBVPY-UHFFFAOYSA-N 285.343 3.719 0 50 CHAA COc1ccc(-c2nnc(C)c3ccccc23)c(OC)c1 216095783 CNRAMGUFDNBVIR-UHFFFAOYSA-N 280.327 3.622 0 50 CHAA CCC(CC)Nc1ccc(Cl)c(C[S@](C)=O)c1 132982093 DTIAQOIQMQXLTA-QGZVFWFLSA-N 273.829 3.819 0 50 CHAA CC(C)(C)n1cc(C=O)c(-c2ccc(F)c(F)c2F)n1 140783929 CLBRSJWAWUHQBS-UHFFFAOYSA-N 282.265 3.535 0 50 CHAA CCC[C@H]1CCCCN1C(=O)Nc1c(C)noc1CC 183402538 QYOLQAJXLGVUHK-LBPRGKRZSA-N 279.384 3.732 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@H](O)CC2=O 257345921 NDMWORHBIUVARH-WZBFHUAZSA-N 290.447 3.959 0 50 CHAA CSc1cc(Br)cc(OC(F)F)c1 263623244 FXPMCTRAHJFTFO-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA NC(=O)/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 675031080 KDPLWYOEXHSIFD-ZZXKWVIFSA-N 282.126 3.752 0 50 CHAA Fc1cccc(Nc2nnc([C@@H]3CCCS3)o2)c1 899247035 KYWDZSLOONLLSR-JTQLQIEISA-N 265.313 3.520 0 50 CHAA CC(C)c1ccc(NC(=O)COCc2ccccc2)cc1 200548832 ORCXKAUXPDOUBW-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA CCCNC(=S)Nc1cc(C)cc(C(F)(F)F)c1 792693709 BMKKGIQDHIYXLA-UHFFFAOYSA-N 276.327 3.710 0 50 CHAA CCCCOc1cccc(C(=O)Nc2ncc(C)s2)c1 13329570 VNTGPNYPXSWESC-UHFFFAOYSA-N 290.388 3.883 0 50 CHAA CCCSc1nc(=O)c2c3c(sc2[nH]1)CC[C@@H](C)C3 13522222 CPBIRHHJIOEGCD-MRVPVSSYSA-N 294.445 3.612 0 50 CHAA c1ccc(-c2ncc3c(n2)CCC[C@H]3NC2CCC2)cc1 15077879 HVWWJRSAYWUPCJ-MRXNPFEDSA-N 279.387 3.663 0 50 CHAA FC(F)(F)c1cc(Cl)c2c[nH]c(=S)n2c1 169479244 YUGSKLMWZZUTCL-UHFFFAOYSA-N 252.648 3.669 0 50 CHAA CN(Cc1cc(-c2cccnc2)no1)[C@@H]1CCC(C)(C)C1 1857675629 GAFLRJIBLCAJJA-CQSZACIVSA-N 285.391 3.747 0 50 CHAA O=Cc1cn(Cc2ccccc2F)c2ccccc12 264143 BIXFNGJGIDLTPF-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA in-vitro COc1cccc(NC(=O)Cc2coc3cc(C)ccc23)c1 3607566 BJOJWMRUMQKACN-UHFFFAOYSA-N 295.338 3.931 0 50 CHAA c1ccc2c(c1)CCCC[C@@H]2CNC[C@H]1C[C@@]12CCOC2 2325788791 FIPZQLQXUYADHS-ZHALLVOQSA-N 285.431 3.513 0 50 CHAA COc1ccc(Br)cc1CN1CCC[C@H](C)C1 279335 CSEIZIUAIKPHGU-NSHDSACASA-N 298.224 3.690 0 50 CHAA CCn1c(SCc2ccccc2)nnc1-c1ccncc1 287597 WWOIKNZOVDZDAT-UHFFFAOYSA-N 296.399 3.652 0 50 CHAA Cc1cccc(NC(=O)COc2ccc(Cl)cc2)c1C 399581 WGHKVSGIGYCTCN-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1ccc(NC(=O)c2ccc(OC3CSC3)cc2)cc1 445084 GZZXJEYGTVNBBB-UHFFFAOYSA-N 299.395 3.742 0 50 CHAA COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 570057 RMMDQOQXWCCGDH-UHFFFAOYSA-N 296.370 3.548 0 50 CHAA O=C(CCc1ccccc1)Nc1c(F)cccc1F 610547 CWXMOCQAMHHYFD-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1F 1066610 NVUYNJSFOGKMBM-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA Cc1nnc(NC(=O)Nc2cccc3ccccc23)s1 2888911 GRQUUIGQPYSHRK-UHFFFAOYSA-N 284.344 3.644 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 3213693 QRHIJBSNTPWMNZ-UHFFFAOYSA-N 297.145 3.736 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1 3524155 KAHZSDSIGIQWLK-NSHDSACASA-N 291.297 3.679 0 50 CHAA CCSc1nnc(NC(=O)c2cccc(Cl)c2)s1 4072021 CSJBFYUUFNLINT-UHFFFAOYSA-N 299.808 3.556 0 50 CHAA Cc1ccc(O[C@@H](C)c2nc(-c3ccccn3)no2)cc1 4433156 IKDYDMLZXGMIKY-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA CCCC(=O)Oc1cnc2c(Br)cccc2c1 225758687 RRCUMGBBNXKVPR-UHFFFAOYSA-N 294.148 3.703 0 50 CHAA C[C@@H](CCc1ccccc1)NCC1(N(C)C)CCCCC1 20545320 DGWFWVYRHGQJHI-KRWDZBQOSA-N 288.479 3.862 0 50 CHAA C[C@@H](c1ccc(-c2cncnc2)cc1)N1CCCCC1 65371691 AHNPDISPFZRKKQ-AWEZNQCLSA-N 267.376 3.691 0 50 CHAA CC[C@H](NC(=O)c1ccccc1F)c1ccccc1 371334 LKSRVBRVOSGRJY-HNNXBMFYSA-N 257.308 3.707 0 50 CHAA CC(C)c1ccccc1N(C)C(=O)[C@@H]1[C@H]2CCC[C@H]21 253432456 KKVZVEZTASROSM-FOLVSLTJSA-N 257.377 3.819 0 50 CHAA c1ccc2c(c1)CCC[C@H]2[C@H]1CCCN1Cc1cncnc1 361155937 YBKZLZWYWZKOBJ-RTBURBONSA-N 293.414 3.561 0 50 CHAA CCC(=O)O[C@@](CC)(c1ccccc1)[C@@H]1CCN(CC)C1 71772226 OBYFEDCJFQJOBI-AEFFLSMTSA-N 289.419 3.587 0 50 CHAA C[C@H]1COc2ccccc2CN1C(=O)Nc1ccccc1 336356135 HYWPXYXPLKEWIT-ZDUSSCGKSA-N 282.343 3.502 0 50 CHAA Clc1ccc(-c2ccc(C3OCCCO3)cc2)cn1 40449989 NZFXAAKPSHLLQD-UHFFFAOYSA-N 275.735 3.838 0 50 CHAA CC(=O)NCc1ccc(-c2csc3ccccc23)nc1 97679769 NDBOCSWEWWOOEX-UHFFFAOYSA-N 282.368 3.599 0 50 CHAA CO[C@@H](C)c1ccc(-c2cccc(CNC(C)=O)c2)cc1 96137488 ZLUYOHDZWCYYDT-ZDUSSCGKSA-N 283.371 3.697 0 50 CHAA Fc1cccc2ncc(-c3cccc4c3OCC4)cc12 1242011851 XPVCCANNWDENDR-UHFFFAOYSA-N 265.287 3.976 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@H]3C4C5[C@]16CC=CC[C@]56[C@@H]2[C@@H]43 247920092 XMXRUOZBHCNPLA-VYTMZKGQSA-N 292.378 3.727 0 50 CHAA CCSCCC(=O)NC1(Cc2ccc(Cl)cc2)CC1 299793204 HBJGVTGBHPRBGW-UHFFFAOYSA-N 297.851 3.675 0 50 CHAA CC(C)CC1(CNC(=O)CC[C@H](C)N2CCCC2)CCC1 821011656 IFFFUIVJUMBVOP-INIZCTEOSA-N 294.483 3.584 0 50 CHAA c1coc(-c2ncc(CN3CCC4(CCCC4)C3)cn2)c1 670452738 UKLAOCJQTJPIKN-UHFFFAOYSA-N 283.375 3.503 0 50 CHAA C[C@@H]1CCC[C@@H]1CC(=O)Nc1ccc2[nH]ccc2c1 187506234 SVVBRFLZVDXDQZ-VXGBXAGGSA-N 256.349 3.933 0 50 CHAA Cc1nc(C)c(CNc2cc(C(F)(F)F)ccn2)s1 170604215 CPKLGSVOZCVDJR-UHFFFAOYSA-N 287.310 3.786 0 50 CHAA CN(C(=O)CC12CC3CC(CC(C3)C1)C2)C1CCC1 170640624 MRPAQVPIIBFCSF-UHFFFAOYSA-N 261.409 3.604 0 50 CHAA CC(C)[C@@H](c1ccccc1)N(C(=O)c1cocn1)C(C)C 585126092 OGLCZOZXCOXPCL-INIZCTEOSA-N 286.375 3.923 0 50 CHAA CCCCC1CCC(C(=O)N[C@@H]2CC[C@@H]2C)CC1 557768580 WWUOTVZVPMRGPS-VXGQWTEUSA-N 251.414 3.898 0 50 CHAA OCc1csc(-c2cc(Cl)cc(Cl)c2)n1 67843499 DSOVWUJJDNDYQD-UHFFFAOYSA-N 260.145 3.609 0 50 CHAA C[C@H](CNc1ccnc(C2CC2)n1)c1nc2ccccc2o1 747226427 HZRFNHIUMCRQMG-LLVKDONJSA-N 294.358 3.711 0 50 CHAA COc1ccc(OC)c(NC(=O)/C=C/c2ccc(C)cc2)c1 226938 NHKUERZAIJSPOR-DHZHZOJOSA-N 297.354 3.664 0 50 CHAA biogenic Cc1ccccc1CC[C@H]1CCCN(C(=O)C2CC2)C1 12056565 IAPWRYXPPDYBPH-OAHLLOKOSA-N 271.404 3.576 0 50 CHAA O=C(Nc1ccc(Cl)cc1)C1C[C@@H]2CCC[C@H](C1)C2=O 13153868 GZNPMEHSKJVAKG-FOSCPWQOSA-N 291.778 3.674 0 50 CHAA CN(C)C(=O)C[C@@H](c1ccccc1)c1ccccc1Cl 14949703 BFYGTLALFCCCGU-HNNXBMFYSA-N 287.790 3.950 0 50 CHAA O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1F 16576714 MYPHVKOUBADSOW-UHFFFAOYSA-N 266.222 3.748 0 50 CHAA Clc1ccc(-c2nc(C3CCNCC3)cs2)cc1 200649124 PWIZHHWLJUWJIV-UHFFFAOYSA-N 278.808 3.931 0 50 CHAA CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1 78411 DCIFXYFKVKDOLL-UHFFFAOYSA-N 295.338 3.924 0 50 CHAA in-vitro Cc1cccc2c(C=O)cn(C(=O)OC(C)(C)C)c12 2563722 FWPJROWZWYJFIG-UHFFFAOYSA-N 259.305 3.545 0 50 CHAA in-vitro CCCOc1ccc(NC(=O)c2ccccc2F)cc1 4841608 OAKDDPUIAAHEIF-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)nc1 258107 AQCFEANOIUZMCI-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc(Cl)c1 397455 OWNDZIJGPRNEBM-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA CCN(Cc1ccccc1)C(=S)Nc1ccccc1 401724 CIQFTOMAXKXLJP-UHFFFAOYSA-N 270.401 3.906 0 50 CHAA CCC(=O)Nc1ccc(O)c(-c2nc3cc(C)ccc3o2)c1 447795 XOKRKZFLTRDVJJ-UHFFFAOYSA-N 296.326 3.857 0 50 CHAA CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1 455793 IVRQJGYCUAAJOD-UHFFFAOYSA-N 295.367 3.831 0 50 CHAA Cc1cc(-c2csc(Nc3ncccn3)n2)ccc1F 469160 ALVXKSHNMKZAHK-UHFFFAOYSA-N 286.335 3.791 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)Nc2ccncc2)cc1 1066870 YNHJLACDTQIFOT-GFCCVEGCSA-N 272.373 3.509 0 50 CHAA CC(C)CC[C@H](C(=O)O)[C@@H](C)CC(=O)NC1CCCCC1 2250488 BLHDTATYKOMPBW-ZFWWWQNUSA-N 297.439 3.599 0 50 CHAA CCCCSc1nnc2sc3ccccc3n12 2282900 JJMOUYPQUNZHQG-UHFFFAOYSA-N 263.391 3.836 0 50 CHAA O=C(NCCSC1CCCCC1)Nc1ccccc1 2813410 MLDRZVZNZJEPFA-UHFFFAOYSA-N 278.421 3.874 0 50 CHAA C[C@H](CCCC(C)(C)O)N[C@H](C)Cc1ccc(F)cc1 3680930 SLKXXSXUKFOWKK-ZIAGYGMSSA-N 281.415 3.676 0 50 CHAA C[C@@]12CC3CC(NCc4ccncc4)(C1)C[C@](C)(C3)C2 4897495 JCRNGFXRDZCRQW-ZTOOSOLZSA-N 270.420 3.920 0 50 CHAA COc1ccc(CC[C@H](C)NCCc2ccccc2)cc1 4989246 MWKXGEKGFMPIAJ-INIZCTEOSA-N 283.415 3.849 0 50 CHAA Cc1cc([C@H](C(=O)O)N2CCCCCCC2)ccc1F 55060962 OZWKLDWREKFZDU-OAHLLOKOSA-N 279.355 3.526 0 50 CHAA Cc1cccc(N2CCN(Cc3ccc(F)cc3)CC2)c1C 55543961 GFYPDSIKBIOHPR-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA Cc1ccc(C)c(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 101512804 VDPKAVIQEVJVSR-DDHJSBNISA-N 255.361 3.534 0 50 CHAA C[C@@H](c1ccc(-c2cnc3ccccc3n2)cc1)N(C)C 65406192 JWUCVQIGGJUVOO-ZDUSSCGKSA-N 277.371 3.919 0 50 CHAA Cc1nc(-c2ccccc2)c(-c2nc(C3CC3)n[nH]2)s1 65423884 YEYHDSCZFDRXIL-UHFFFAOYSA-N 282.372 3.781 0 50 CHAA C[C@H](OC1CCCCCC1)C(=O)OC1(C2CC2)CC1 121597858 SUZQYBVKJRPIGX-LBPRGKRZSA-N 266.381 3.600 0 50 CHAA O=C(c1cc(C2CC2)no1)N1CCCC[C@H]2CCCC[C@H]21 252507654 WQQIOUMSBNGODC-UKRRQHHQSA-N 288.391 3.737 0 50 CHAA FC(F)(F)c1ccc(NCc2nnsc2Cl)cc1 1396621 UIAKCYNWQKSPKN-UHFFFAOYSA-N 293.701 3.822 0 50 CHAA Cc1cccc2c1N(C(=O)c1ccc3ccccc3n1)CC2 125434915 IRTSXDRCBAFLOU-UHFFFAOYSA-N 288.350 3.746 0 50 CHAA c1ccc(-c2n[nH]cc2CNc2ccc3[nH]ncc3c2)cc1 121788078 HPABWNPDQHGDKX-UHFFFAOYSA-N 289.342 3.565 0 50 CHAA CCc1ncc(CN2CCC[C@@H](c3cccc(C)c3)C2)cn1 215177006 XYDPYKPOWZPBCD-GOSISDBHSA-N 295.430 3.727 0 50 CHAA CCOP(=O)(Cc1ccc(F)cc1F)OCC 34189080 QSHVKNKZXZBTBZ-UHFFFAOYSA-N 264.208 3.731 0 50 CHAA Cc1cc(CN2CCC[C@@H]2[C@@H]2CCCO2)c2ccccc2n1 284825715 QBYDOBIAFNJPSB-MOPGFXCFSA-N 296.414 3.687 0 50 CHAA CC[C@](C)(CCNc1ncccn1)c1ccccc1OC 91665357 HOCBHTDDVKWZAQ-QGZVFWFLSA-N 285.391 3.655 0 50 CHAA C[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1c1cc2ccccc2[nH]1 247252918 WIRSYWOZIORQBX-MRRJBJDNSA-N 282.387 3.878 0 50 CHAA CC[C@H](C)c1ccccc1NC(=O)[C@H](C)SC 298395485 GKOSLJWOKNVXSW-QWRGUYRKSA-N 251.395 3.890 0 50 CHAA Oc1ccccc1-c1cc(-c2ccccc2F)[nH]n1 253476163 SJPGLKXXUIEFLO-UHFFFAOYSA-N 254.264 3.588 0 50 CHAA O=C(NCCCOC1CCCC1)c1cc(F)ccc1Cl 292913736 CRPDNEQVPYBCFR-UHFFFAOYSA-N 299.773 3.558 0 50 CHAA c1cc(N(CC2CC2)C2CCCCC2)nc(C2CC2)n1 170626214 LAMVHAWMLIWMAT-UHFFFAOYSA-N 271.408 3.903 0 50 CHAA CCCCOc1cccc(C(=O)NC2CCCC2)c1 13329237 GAXRSCGMTAINNU-UHFFFAOYSA-N 261.365 3.538 0 50 CHAA C1=CC[C@@H](CN2CCN(C3CCCCCC3)CC2)CC1 19790089 KUIDKYKLCWSCLF-QGZVFWFLSA-N 276.468 3.683 0 50 CHAA CC(C)(C(=O)Nc1ccncc1F)c1ccccc1Cl 122965120 YDYCXPPMXQTBSY-UHFFFAOYSA-N 292.741 3.790 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)NCc1ccc(F)cc1 4989453 YOLGKMBQIMACLW-ZDUSSCGKSA-N 273.351 3.642 0 50 CHAA CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccccc1 53425 QIXKYXXWDJREDM-CQSZACIVSA-N 286.371 3.830 0 50 CHAA COc1ccc(CCCC(=O)Nc2ccccc2)cc1C 50326 ZHDHBUGRXAKSSD-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA Cc1ccc2cccc(OC(=O)N3CCCCCC3)c2n1 99928 YQADQLFFOWMEOV-UHFFFAOYSA-N 284.359 3.918 0 50 CHAA CC(=O)n1c2ccccc2c2[nH]c3c(c21)CCCC3 196642 VWGUZDWPIUWWRD-UHFFFAOYSA-N 252.317 3.662 0 50 CHAA O=C(Nc1cccc(F)c1)[C@H]1C[C@@H]1c1ccccc1 292217 NQRCLKGRUZQTRB-CABCVRRESA-N 255.292 3.568 0 50 CHAA CC(=O)C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 332404 LJOQISOXZLVDAS-XJNFMUPTSA-N 266.425 3.959 0 50 CHAA CC(=O)Nc1ccccc1OC(=O)c1ccc(Cl)cc1 392754 ZKZQDVNDSZBHDI-UHFFFAOYSA-N 289.718 3.518 0 50 CHAA COc1cccc(NC(=O)c2cc(Cl)ccc2OC)c1 444585 YHIQIVAFWDYQSN-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1 457518 DHHZLWYEZDBACT-UHFFFAOYSA-N 296.322 3.689 0 50 CHAA biogenic Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1 470728 ZLWDWQUYDZASPY-UHFFFAOYSA-N 294.358 3.834 0 50 CHAA Cc1ccc(NC(=O)[C@H]2OCCc3ccccc32)cc1C 528449 UJRWQUIYKYEMAE-KRWDZBQOSA-N 281.355 3.556 0 50 CHAA COc1cccc(C(=O)N[C@@H](C)CCCC(C)C)c1 1795890 KSORRBJGVNOIRB-ZDUSSCGKSA-N 263.381 3.640 0 50 CHAA COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccccc3C(=O)C[C@@H]12 3959972 VLZCYMUKCICBKI-BPQIPLTHSA-N 286.371 3.510 0 50 CHAA CCOc1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1 4147615 CCLAOBVTVUUPGH-FMIVXFBMSA-N 293.322 3.757 0 50 CHAA CCOC(=O)[C@@H]1CCCCN1Cc1ccc(C(C)C)cc1 4838205 JGADOBIXRVNWFJ-KRWDZBQOSA-N 289.419 3.728 0 50 CHAA COC(=O)c1cc2ccsc2n1Cc1ccccc1F 5084992 SNRPPFILNMMISN-UHFFFAOYSA-N 289.331 3.677 0 50 CHAA CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 31776861 XROZMXLDMSBVFX-UHFFFAOYSA-N 299.374 3.587 0 50 CHAA CCc1nc(N(CC)CC)c2c3c(sc2n1)CCC3 41090162 VKDYAXPSPKHIOV-UHFFFAOYSA-N 275.421 3.589 0 50 CHAA CCCc1ccc(-c2nccn2C[C@H]2CCCOC2)o1 71479464 WQPDGDHQEBINMD-CYBMUJFWSA-N 274.364 3.522 0 50 CHAA Cc1c(CCO)c(-c2ccccc2)nc2ccccc12 71771474 OJQVIGJWZWSBHZ-UHFFFAOYSA-N 263.340 3.745 0 50 CHAA O=C(c1cccc2cc[nH]c12)C(Cl)(Cl)Cl 95099903 DUBOCHQIGGGNAF-UHFFFAOYSA-N 262.523 3.721 0 50 CHAA CC(=O)CC(=O)c1ccc(Oc2ccc(F)cc2)cc1 100503544 GYPBPEFAHWKKOY-UHFFFAOYSA-N 272.275 3.780 0 50 CHAA O=C(c1coc2ccccc12)N1CCCCCCC1 113011750 IBKZQLAGGVKOTC-UHFFFAOYSA-N 257.333 3.839 0 50 CHAA COCCC1(CNC(=O)C2[C@H]3CCCC[C@H]23)CCCCC1 170599328 LMCPEQHKVDCBRY-GJZGRUSLSA-N 293.451 3.526 0 50 CHAA CCc1ncc(CN(C)[C@@H](CC)c2ccccc2)cn1 220571802 JGFNKQDGCDVKSX-INIZCTEOSA-N 269.392 3.622 0 50 CHAA C[C@]12[C@H]3[C@H]4[C@H]5[C@H]6[C@H]3[C@H]3[C@@H]7[C@@H]8[C@H]9C[C@H]([C@H]8[C@H]31)[C@H]2[C@H]4C[C@H]5[C@@H]9[C@]67C 253595582 GIOLPCYFILVKLC-PGLNWPRKSA-N 290.450 3.774 0 50 CHAA Nc1cc(Br)c(Cl)c(OC(F)(F)F)c1 263624637 SDSLQBDCPAVTGF-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CCc1nc(NC(=O)C[C@@H]2CCO[C@@H](CC)C2)sc1C 330787906 PVMYJXFRAUUZMO-NEPJUHHUSA-N 296.436 3.548 0 50 CHAA CSc1cccc(CN(C)C(=O)NC2CCCCC2)c1 426712594 HCSVROVIKOENAK-UHFFFAOYSA-N 292.448 3.883 0 50 CHAA Cc1cc(C(=O)Nc2cnn(CCC(C)C)c2C)cs1 585081931 DAARVQBPWWJKIU-UHFFFAOYSA-N 291.420 3.860 0 50 CHAA CCC(CC)N(CC)Cc1nc(Cc2ccccc2)no1 808781868 VFCBWKPDBCPJNF-UHFFFAOYSA-N 287.407 3.671 0 50 CHAA Cc1ccc(N)cc1-c1ccccc1OC[C@@H]1CCOC1 854172934 GUYHVLQWCBUHJK-CQSZACIVSA-N 283.371 3.660 0 50 CHAA O=C(c1ccc(F)c(F)c1)N1CC[C@H]1c1cccs1 1857694189 DISOJWYSDCMEQZ-LBPRGKRZSA-N 279.311 3.614 0 50 CHAA O=C1C[C@@H](c2ccc(-c3ccc4scnc4c3)cc2)CN1 1875243904 DAHOKDMQWZHXCK-CQSZACIVSA-N 294.379 3.567 0 50 CHAA CC(C)[C@H]1CCC[C@H]1NC(=O)c1nc(C(C)(C)C)co1 1875356453 LAYXKFWQZDSTBG-VXGBXAGGSA-N 278.396 3.527 0 50 CHAA C=CC(=O)N(CC(C)(C)CC)[C@@H](C)c1c(C)nn(C)c1C 1875382891 VXJVYLPRQGZTKJ-AWEZNQCLSA-N 291.439 3.549 0 50 CHAA O=C(Cc1ccc(Br)cc1)Nc1ccccc1 30508 SLKCNPUZXOUDEZ-UHFFFAOYSA-N 290.160 3.630 0 50 CHAA O=C(O)c1c(-c2ccccc2)oc2ccc(O)cc12 41691 CRRSIUBBUSEXIN-UHFFFAOYSA-N 254.241 3.504 0 50 CHAA biogenic FC(F)(F)[C@H]1CN(C2CCCCC2)C(=S)S1 284671 RUNASMDOHSKRFO-MRVPVSSYSA-N 269.357 3.584 0 50 CHAA Cc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1 465286 VLDJCEMZMDDFAM-UHFFFAOYSA-N 280.371 3.848 0 50 CHAA CCOc1ccc(NC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 621613 MUWWHKSBOHLDPM-CHWSQXEVSA-N 276.380 3.595 0 50 CHAA O=C(c1cc(F)c(F)c(F)c1)c1ccccc1Cl 2378488 MNKKLDZGIKCDAZ-UHFFFAOYSA-N 270.637 3.988 0 50 CHAA CN(C)CCOc1ccc(C(C)(C)c2ccccc2)cc1 4913495 QNADLEUQBAHECM-UHFFFAOYSA-N 283.415 3.953 0 50 CHAA CC(C)c1ccc(CCC(=O)Nc2cccnc2)cc1 10315357 WWZSUDYCGREAGQ-UHFFFAOYSA-N 268.360 3.776 0 50 CHAA CC(C)CCOc1cccc(NC(=O)c2ccncc2)c1 9784032 DMUXQAWNZOPFFV-UHFFFAOYSA-N 284.359 3.759 0 50 CHAA C[C@H](c1ccccn1)N(C)Cc1cn(C)c2ccccc12 65432955 ANPURGBUJMGHMF-CQSZACIVSA-N 279.387 3.766 0 50 CHAA CCc1c(C(=O)N[C@H](CC)c2ccccn2)csc1C 67677443 SOUJDOHVNMWURW-CQSZACIVSA-N 288.416 3.895 0 50 CHAA CN(C)Cc1ccc([C@H]2CCCN2Cc2ccoc2)cc1 65421097 WFZHJHGULPCYFL-GOSISDBHSA-N 284.403 3.678 0 50 CHAA COc1ccc(C)cc1-c1ncnc2c(C)csc12 32593254 YTYYNQKXSGIEJU-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA C[C@@H](c1nc(-c2cccs2)no1)N1CCc2ccccc21 129919459 DJRZEUZXPZUTTF-NSHDSACASA-N 297.383 3.922 0 50 CHAA COC(=O)c1cccnc1Oc1cccc(C(F)(F)F)c1 41155 ZZLJRYFTUVISBQ-UHFFFAOYSA-N 297.232 3.679 0 50 CHAA O=C(O)c1cnc(-c2ccccc2)nc1-c1ccccc1 1401653 RSTIZKRDWDDGFJ-UHFFFAOYSA-N 276.295 3.509 0 50 CHAA CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1 2017838 GOTMKOSCLKVOGG-OAHLLOKOSA-N 287.790 3.665 0 50 CHAA biogenic,investigational c1ccc2c(Nc3ccc4[nH]ccc4c3)ncnc2c1 149739883 LXSGLQWIWZCVRB-UHFFFAOYSA-N 260.300 3.855 0 50 CHAA c1nc(N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)c2sccc2n1 241707107 QMQQHXJQEXKBSC-DKKFBCOVSA-N 285.416 3.928 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2ccno2)C1 91586338 BONKQVHAVGESGL-INIZCTEOSA-N 276.380 3.550 0 50 CHAA COc1ccc2c(c1)N=C/C2=C/C=C1C=CN(C)C=C1 334157084 DSYYFEGPVKENMU-CPSFFCFKSA-N 264.328 3.694 0 50 CHAA Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1CN 255190660 YPYNKTNKZCIKGQ-UHFFFAOYSA-N 255.239 3.733 0 50 CHAA c1ccc(Oc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)cc1 1875382388 ZKPHTPJKMGWZTC-OXQOHEQNSA-N 295.382 3.952 0 50 CHAA CC[C@H](C)C(=O)Nc1ccccc1NC(=O)C(C)(C)C 952985785 HDWKFJLXNQOROX-NSHDSACASA-N 276.380 3.656 0 50 CHAA O=C(N[C@H]1CCCc2cnccc21)c1cc2occc2s1 889282375 HPRZHTMOTCATFI-LBPRGKRZSA-N 298.367 3.697 0 50 CHAA CCOc1ccc(/C=C/C(=O)Nc2cccc(OC)c2)cc1 458692 GBSRUYMWXXYAHJ-FMIVXFBMSA-N 297.354 3.746 0 50 CHAA Cc1cccnc1NC(=O)/C=C/c1c(F)cccc1Cl 475963 JFCBQHQMZQEMGU-BQYQJAHWSA-N 290.725 3.834 0 50 CHAA Sc1nnc(SCc2ccccc2Cl)s1 5731314 BFPAFAVRAFFYQK-UHFFFAOYSA-N 274.823 3.773 0 50 CHAA Cc1nnc(SCc2ccc(F)cc2Cl)s1 5060291 YMPLGHLXIYEJSA-UHFFFAOYSA-N 274.773 3.931 0 50 CHAA Cc1coc2c1c(C)cc1o/c(=N/O)c3c(c12)CCC3 13691108 NVTWOLKXBPCCLU-WUKNDPDISA-N 269.300 3.574 0 50 CHAA C[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1 14235146 JFOPRNKZPFPHGR-SNVBAGLBSA-N 277.726 3.970 0 50 CHAA O=C(c1cc2cccc(Br)c2[nH]1)C(F)(F)F 169725155 ULGYKLUHLLIIFE-UHFFFAOYSA-N 292.054 3.675 0 50 CHAA Cc1nc2[nH]cnc2cc1-c1cnc2cc(F)ccc2c1 1875251625 LJVWYTBZVWIJSL-UHFFFAOYSA-N 278.290 3.621 0 50 CHAA CCCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2898804 BFTUYMCBEMTXCR-SECBINFHSA-N 290.190 3.677 0 50 CHAA Cc1noc(C)c1[C@@H](C)Nc1nc(C(F)(F)F)cs1 301744246 WIBNYSFCOMGJKH-RXMQYKEDSA-N 291.298 3.940 0 50 CHAA O=C(O)Cc1cccc(-c2ccc(F)c(Cl)c2)c1 313547073 CZKUPIIPIALADW-UHFFFAOYSA-N 264.683 3.773 0 50 CHAA CCCc1noc2c1C(=O)C[C@H](C[C@H](C)SCC)C2 196766 OLHVLKQRRXYHLZ-QWRGUYRKSA-N 281.421 3.904 0 50 CHAA O=C(NCCc1ccccc1)c1ccccc1C(F)(F)F 379859 NHPKCZDOLNDGRP-UHFFFAOYSA-N 293.288 3.678 0 50 CHAA COc1ccc2c(c1)CN(c1ccc(Cl)cc1)CO2 427657 FQLXMQOSSJFHEJ-UHFFFAOYSA-N 275.735 3.705 0 50 CHAA O=c1oc(-c2ccco2)nc2c(Cl)cc(Cl)cc12 614020 MLFPHAWFTGAQMR-UHFFFAOYSA-N 282.082 3.755 0 50 CHAA CC(C)c1ccc(OCC(=O)N(C)c2ccccc2)cc1 859990 JWAVTPNKZBALAV-UHFFFAOYSA-N 283.371 3.852 0 50 CHAA NC1=NC(c2ccccc2)=CC=C(c2ccccc2)N=N1 2022111 KEVVTXYCISWZBK-UHFFFAOYSA-N 274.327 3.849 0 50 CHAA in-vitro COc1ccc(/C=C/c2cc(C(F)(F)F)on2)cc1 4008561 OKAOCLGRSWDJRC-GORDUTHDSA-N 269.222 3.872 0 50 CHAA C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccccc1 4019985 GULDKCIYDPMQQB-XTZCOPOCSA-N 251.329 3.577 0 50 CHAA Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1 4414796 CCPBAPTZTZLBNC-UHFFFAOYSA-N 282.318 3.771 0 50 CHAA Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1C 4551760 XYPWFNNBNBHHAD-UHFFFAOYSA-N 289.404 3.705 0 50 CHAA Sc1nnc(COc2ccc(Cl)cc2Cl)s1 4726231 ZEVRVGVDJKPWFO-UHFFFAOYSA-N 293.200 3.713 0 50 CHAA CCOc1ccccc1NC(=O)c1cccc(C)c1OC 4841781 QNRKEADZWVDRJQ-UHFFFAOYSA-N 285.343 3.655 0 50 CHAA COc1ccccc1Nc1nc(-c2ccccn2)cs1 6545277 JOWQUJSUTXABCC-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA O=C(N[C@H]1CCCc2ccccc21)c1c(F)cccc1F 6890485 RTBTVVRFQSFENZ-HNNXBMFYSA-N 287.309 3.772 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(N2CCCCC2)c(F)c1 12381318 USIOHNQPCZOVGY-UHFFFAOYSA-N 278.371 3.801 0 50 CHAA Sc1nc(-c2ccc(Br)cc2)cs1 12957305 QNNMMIMBOFCDQK-UHFFFAOYSA-N 272.192 3.861 0 50 CHAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCCC1 72419128 WHWADJRDDVWMAB-UHFFFAOYSA-N 265.356 3.519 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101701541 VWWRZBUAFTXZNP-NUZBWSBOSA-N 275.779 3.879 0 50 CHAA O=C(c1ccncc1)N(Cc1ccoc1)C1CCCCC1 129357683 FOZRNAMCZLCIKN-UHFFFAOYSA-N 284.359 3.650 0 50 CHAA Cc1c(NC(=O)NC2CCCCC2)cnn1-c1ccccc1 156743210 BGGLEHSNQNPAPW-UHFFFAOYSA-N 298.390 3.635 0 50 CHAA CCn1cc(CCN[C@@H](c2ccccc2)C(C)(C)C)cn1 170607473 GNNYLUSWHCUXRA-KRWDZBQOSA-N 285.435 3.823 0 50 CHAA Cc1ccc([C@H](O)CNCc2cc(C)c(C)cc2C)cc1 170646610 RQNPIPBFNNWOLR-LJQANCHMSA-N 283.415 3.743 0 50 CHAA CC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@@H]2CCCO[C@H]21 230153496 OFROQGZJFGOMIK-CGTJXYLNSA-N 298.430 3.504 0 50 CHAA C[C@H](c1cccc(Cl)c1)N1CCN2CCCC[C@H]2C1 241587860 OXRRHZUMZJTZFD-CJNGLKHVSA-N 278.827 3.571 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1c(F)cccc1F 248052752 BGNURWWVENGVGO-GBIKHYSHSA-N 267.319 3.519 0 50 CHAA C1=C(CCN(CCc2cn[nH]c2)CC2CC2)CCCC1 252481459 CMLSMGYRZLPHTN-UHFFFAOYSA-N 273.424 3.555 0 50 CHAA Cc1ccsc1-c1nc([C@H]2CCOC2)cs1 273867270 JTWNAQQMVAJKST-VIFPVBQESA-N 251.376 3.684 0 50 CHAA CCCOc1ccc(CNC(=O)CC2CC(F)(F)C2)cc1 449749948 HKYBKOALPMSJGM-UHFFFAOYSA-N 297.345 3.527 0 50 CHAA COC1([C@@H](C)Nc2cccc(C(C)C)c2)CCOCC1 453172903 GXWHDBHNAMLABX-CQSZACIVSA-N 277.408 3.806 0 50 CHAA CCN1CCCC[C@@H]1CNc1ccc2cccc(OC)c2n1 823113241 WYUWTBZMXKZTBZ-OAHLLOKOSA-N 299.418 3.530 0 50 CHAA CC(C)[C@H](c1ccccc1)c1nnc(-c2ccccn2)o1 1341328295 ICUDYKTVZFGXCJ-OAHLLOKOSA-N 279.343 3.920 0 50 CHAA Cc1ccc2c(C)cc(NCC[C@H](C)N(C)C)nc2c1C 1529171989 BQRIXCWPLSLMJP-AWEZNQCLSA-N 285.435 3.912 0 50 CHAA CCOC(=S)SCc1ccc(C(F)(F)F)nc1 1857775476 VFEBMWWBMBZJNB-UHFFFAOYSA-N 281.324 3.655 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1C 30291 GLPGWTFBVNIOGX-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA COc1ccc2c(C)cc(N3CCCCCC3)nc2c1 63769 IEOBQTYHOHTUKL-UHFFFAOYSA-N 270.376 3.932 0 50 CHAA CCCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1 133408 WUEXFFLXCQDFAA-UHFFFAOYSA-N 290.315 3.518 0 50 CHAA CC(C)c1ccc(NC(=S)NC(C)(C)C)cc1 150630 JSLAIRJDYUFPBS-UHFFFAOYSA-N 250.411 3.895 0 50 CHAA O=C(c1cc(Cl)ccc1O)c1ccccc1Cl 404038 OSXVZDOVYCTYCW-UHFFFAOYSA-N 267.111 3.930 0 50 CHAA O=C(NCc1ccc(Cl)cc1)Nc1ccccc1 408645 UETXSOOZNOAPLV-UHFFFAOYSA-N 260.724 3.662 0 50 CHAA CC(C)Sc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 506854 RRDPBFMXVXYHPR-MRVPVSSYSA-N 293.461 3.899 0 50 CHAA COc1cccc(OCCCOc2ccccc2OC)c1 2904587 HEVKEQGIUKVPHI-UHFFFAOYSA-N 288.343 3.552 0 50 CHAA CCOc1ccccc1OCCCN1CCC[C@H](C)C1 3003751 CCUXRNLEULXPHR-HNNXBMFYSA-N 277.408 3.586 0 50 CHAA CC(C)[C@@H](OC(=O)c1ccccc1C(=O)O)C(C)(C)C 4824185 VIWJUEVXVSSDMX-CYBMUJFWSA-N 278.348 3.612 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1Cl)n1cccn1 4902369 VKHNISLJFFXIOI-HWKANZROSA-N 267.115 3.544 0 50 CHAA COc1ccc([C@H](C)NC(=O)Nc2cccc(C)c2)cc1 6725723 PHZMBIHWMSLCKH-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA COc1ccccc1CCNC(=O)c1c(C)cc(C)cc1C 6742456 CZTUOWAMVIVUKB-UHFFFAOYSA-N 297.398 3.593 0 50 CHAA O=C(O)CCc1ccc(Oc2ccc(F)cc2)cc1 11891558 YOSJHCORPKUCBH-UHFFFAOYSA-N 260.264 3.635 0 50 CHAA Cc1occc1C(=O)Nc1ccc(C(F)(F)F)cc1 12890618 LOBCXBMAUGWBHG-UHFFFAOYSA-N 269.222 3.859 0 50 CHAA COc1ccc(C[C@H](C)NCCc2cccc(F)c2)cc1 23282649 XRWIRVFAZUGYNT-AWEZNQCLSA-N 287.378 3.598 0 50 CHAA C/C=C(\C)c1c(-c2ccccc2)ncn1[C@@H]1CCCNC1 65396831 GWSKBECKVIAKOT-TWQVXDNOSA-N 281.403 3.898 0 50 CHAA c1ccc(-c2nc[nH]c2-c2cccn2-c2ccccn2)cc1 65427054 OTJIMEZPTKNNMV-UHFFFAOYSA-N 286.338 3.929 0 50 CHAA CCOc1ccc(-c2c[nH]c(-c3cccnc3OC)n2)cc1 65492479 OKXVEBQBBIDGLX-UHFFFAOYSA-N 295.342 3.546 0 50 CHAA CCc1ccc(CN2CCC[C@H]2c2c(C)noc2C)o1 65531460 XJIDCIHUKYPMFV-HNNXBMFYSA-N 274.364 3.784 0 50 CHAA CCCc1nc(-c2ccc(OCC)c(OCC)c2)c[nH]1 67856140 COKGKGRKVKHXCT-UHFFFAOYSA-N 274.364 3.827 0 50 CHAA CN(C)c1ccc(Cl)cc1NC(=O)[C@H]1CC=CCC1 69247589 QIKMQTCIIUCDDO-NSHDSACASA-N 278.783 3.701 0 50 CHAA CCn1ccnc1[C@@H]1CCCN(CCCc2ccccc2)C1 92081452 AMEVQXCBXOYTNW-GOSISDBHSA-N 297.446 3.715 0 50 CHAA c1cc(-c2noc(-c3ccc([C@@H]4CCCO4)s3)n2)ccn1 96165288 NBOSASNNDZSKPQ-NSHDSACASA-N 299.355 3.712 0 50 CHAA c1cncc(CN2CCCC[C@H]2c2nc3ccccc3[nH]2)c1 97243649 OOWDHXAPEUPKFM-KRWDZBQOSA-N 292.386 3.685 0 50 CHAA COC[C@@H]1CCN(Cc2[nH]c3ccc(Cl)cc3c2C)C1 215423832 INGUVOILEFOGRI-GFCCVEGCSA-N 292.810 3.598 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1n1c(S)nc2ccccc2c1=O 238850824 CVVSRXDHFVSJEK-UHIISALHSA-N 288.416 3.682 0 50 CHAA Cc1cc(C)c(CN2CCC[C@H](CC(=O)O)CC2)c(C)c1 299746063 VBHSUQDPQMGZHW-INIZCTEOSA-N 289.419 3.689 0 50 CHAA Cc1ccc(C)c([C@H]2CCCN2C(=O)CC(F)(F)F)c1 335759084 WFHOAXUBJFJMEO-CYBMUJFWSA-N 285.309 3.919 0 50 CHAA O=C(c1cc2sccc2[nH]1)N1CC=C(c2ccccc2)C1 368904073 IDHIJWPWNXSQEM-UHFFFAOYSA-N 294.379 3.769 0 50 CHAA COCCOc1cccc(-c2cccc3ccncc23)c1 644614710 YFXJZTDRCVBAJW-UHFFFAOYSA-N 279.339 3.927 0 50 CHAA CC(C)[C@H]1CN(C(=O)C2CC=CC2)C[C@@H](c2ccccc2)O1 1875248736 KMUHOYKNHNCNAF-MSOLQXFVSA-N 299.414 3.577 0 50 CHAA O=c1cnc2cc(C=C3CCC4(CC3)CC4)ccc2[nH]1 1875320334 PKCVNOSODPOQCL-UHFFFAOYSA-N 266.344 3.661 0 50 CHAA COc1ccc(-c2cc(=O)ccn2Cc2ccccc2)cc1 1875339764 XOCQFGDXKAOXOV-UHFFFAOYSA-N 291.350 3.572 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)N[C@H](C)Cc1ccccc1 270452 ZTPZWUDSURJLNZ-HZPDHXFCSA-N 296.414 3.548 0 50 CHAA C[C@H]1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 2034950 LFJDBIDXSCFLKB-JTQLQIEISA-N 286.297 3.969 0 50 CHAA Cc1ccc([C@H]2[C@H](C)CCCN2CCCC(=O)O)cc1 151157552 FGGNKJCLSLMTSC-RHSMWYFYSA-N 275.392 3.633 0 50 CHAA CCc1occc1C(=O)Nc1cnn(C2CCCC2)c1C 331464921 ZTWCBBMSVXOKDA-UHFFFAOYSA-N 287.363 3.714 0 50 CHAA O=Cc1ccc(-c2ccc(Br)cc2)s1 4312925 HKRFAVKXDXDKBW-UHFFFAOYSA-N 267.147 3.990 0 50 CHAA Cc1ccc(SCCCc2nc3ccccc3[nH]2)nc1 328595961 LQKCYHBJZCNCNQ-UHFFFAOYSA-N 283.400 3.991 0 50 CHAA O=C(Nc1ccc(-c2ncc[nH]2)cc1)[C@@H]1CC12CCCC2 329990819 JIHCJFPKADYHQL-AWEZNQCLSA-N 281.359 3.596 0 50 CHAA Cc1ccc2oc(N3CCC[C@H](c4cc(C)n[nH]4)C3)nc2c1 282193945 HNGKETNBNARRRR-ZDUSSCGKSA-N 296.374 3.552 0 50 CHAA O=C(Cc1cc2ccccc2s1)NC1CCCCC1 45068744 BPIGRTVNDCLMTJ-UHFFFAOYSA-N 273.401 3.893 0 50 CHAA COc1ccc(CNc2cccc(CO)c2)cc1SC 225567200 WJQRGFQNUDTOJD-UHFFFAOYSA-N 289.400 3.522 0 50 CHAA Cc1nnc(-c2ccc(CCOCc3ccccc3)cc2)o1 82166863 AGDFGLNYTABYDR-UHFFFAOYSA-N 294.354 3.804 0 50 CHAA Cc1nc2c(s1)CCC[C@@H]2Nc1nnc(C2CCC2)o1 95376315 UJFADJLKZGPBJE-JTQLQIEISA-N 290.392 3.592 0 50 CHAA CCOC(=O)c1cc(Cl)c(OC(F)F)cc1Cl 263622899 BUIIROPSKUMJDU-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Cc1ccc(CC2(N[C@H](C)CCn3ccnc3C)CC2)cc1 534581268 SZVDCESZYIPVTF-MRXNPFEDSA-N 297.446 3.643 0 50 CHAA Oc1ccccc1-c1ccc(OC(F)(F)F)cc1 65340129 ZEZXSNOQLCKMNC-UHFFFAOYSA-N 254.207 3.958 0 50 CHAA in-vitro COc1ccc(CNc2ncnc3ccc(C)cc23)cc1C 170614836 MQGDSYIOFYVNID-UHFFFAOYSA-N 293.370 3.867 0 50 CHAA Cc1cnc(CNc2ccc3c(c2)C=CCCC3)[nH]1 657681412 QQZJKADKDFFTEE-UHFFFAOYSA-N 253.349 3.680 0 50 CHAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F 12380829 HEXHQPUMRGKIHP-SECBINFHSA-N 295.260 3.510 0 50 CHAA Cc1cc(C)c2nc(C)cc(NC(=O)COC(C)C)c2c1 12421889 XXVWZWXAIMPLMV-UHFFFAOYSA-N 286.375 3.524 0 50 CHAA COc1ccc(-c2noc([C@@H](C)Oc3ccccc3)n2)cc1 6416544 BQZNKWZFLUGJEB-GFCCVEGCSA-N 296.326 3.885 0 50 CHAA CCCC[C@@H](CC)CNC(=O)Cc1ccccc1OC 2743608 ADAQDZVVPMJPBE-CQSZACIVSA-N 277.408 3.570 0 50 CHAA COc1ccccc1CC(=O)N[C@H](C)c1ccc(C)c(C)c1 6698329 VEKSVBBFRDOFOW-OAHLLOKOSA-N 297.398 3.732 0 50 CHAA O=c1cc(-c2ccc(Cl)cc2)oc2ccc(O)cc12 151092 CTEQJZCEPVFKAZ-UHFFFAOYSA-N 272.687 3.819 0 50 CHAA CC(C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 150312 FCJLECCXIPNERR-UHFFFAOYSA-N 264.325 3.544 0 50 CHAA Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1 155269 QVYRGXJJSLMXQH-SFHVURJKSA-N 269.388 3.663 0 50 CHAA biogenic,fda O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccco1 257201 UHINWAUZILGLLU-UHFFFAOYSA-N 290.750 3.786 0 50 CHAA CCCC(CCC)C(=O)Nc1ccc2c(c1)OCO2 621071 YNPBLENJPPGSBO-UHFFFAOYSA-N 263.337 3.570 0 50 CHAA Cc1cccc(Nc2nc(C)c3c(n2)C[C@H](C)CC3=O)c1 2363645 JTGXOSPGKLNKFN-NSHDSACASA-N 281.359 3.602 0 50 CHAA Cc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1 2751922 QBUNINYCZQOABW-UHFFFAOYSA-N 259.259 3.642 0 50 CHAA c1ccc(OCCSc2nc3ccccc3o2)cc1 2920634 KSFYCZWIQDMUQL-UHFFFAOYSA-N 271.341 3.999 0 50 CHAA COc1ccccc1CN1CCc2c([nH]c3ccccc23)C1 4977529 AUAIQNLWRDBYKA-UHFFFAOYSA-N 292.382 3.735 0 50 CHAA Cc1cccc(-n2c(S)nnc2-c2sccc2C)c1 6533944 ASDWMNKBZNKLDA-UHFFFAOYSA-N 287.413 3.901 0 50 CHAA Cc1ccccc1CC(=O)N[C@@H]1CCCc2ccccc21 6698273 JKLNTRDQGJOBRS-GOSISDBHSA-N 279.383 3.731 0 50 CHAA CCc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1 13331302 PXYSOKIJBMTGQX-UHFFFAOYSA-N 292.429 3.898 0 50 CHAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1 14738030 UKRLNVKXWXGNMJ-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA C[C@@H](NC(=S)N[C@H](C)c1ccccc1)c1ccccc1 17009347 OCIUEYSMBBAERM-ZIAGYGMSSA-N 284.428 3.973 0 50 CHAA Clc1ccc(CNc2ccc3[nH]ncc3c2)cc1 23282421 PQNMYTCTUSXDGM-UHFFFAOYSA-N 257.724 3.828 0 50 CHAA CCCCN(Cc1ccc(C)s1)C(=O)[C@H]1CCCCO1 55371315 FPUMJYHCNYNTDH-OAHLLOKOSA-N 295.448 3.754 0 50 CHAA CSc1ccc(-c2nccn2C[C@@H]2CCCOC2)cc1 71754681 BPTZYOCOAVBIAA-ZDUSSCGKSA-N 288.416 3.699 0 50 CHAA CCc1ccccc1C(=O)N1CCCC[C@@H]1CCCOC 82120033 ITKFLSAUFVCECQ-MRXNPFEDSA-N 289.419 3.670 0 50 CHAA CCOC(=O)CCCSc1cc(C)ccc1C 97758861 YIQOFMJQRJUMOT-UHFFFAOYSA-N 252.379 3.739 0 50 CHAA O=C(c1cc2c(ccc3ccccc32)[nH]1)N1CCCC1 119766848 MUJRLCCQYFUXCU-UHFFFAOYSA-N 264.328 3.557 0 50 CHAA O=C1Nc2ccccc2Nc2ccc(Br)cc21 205873850 BLBVMNPGEMTBBA-UHFFFAOYSA-N 289.132 3.758 0 50 CHAA COc1ccc(F)c(CN2CC[C@@H]2c2ccccc2)c1 215082635 ZQQVNNOLONYJMZ-QGZVFWFLSA-N 271.335 3.781 0 50 CHAA C[C@@H]1CN(Cc2ccccn2)CC[C@H]1Nc1ccc(F)cc1 245607440 ISLLPFFAZGQQSP-RDTXWAMCSA-N 299.393 3.543 0 50 CHAA CC[C@H]1CC[C@H](c2nnc([C@H]3CCO[C@@H]3C(C)(C)C)o2)O1 299743592 LNGGWAGUHOZXTL-RVMXOQNASA-N 294.395 3.618 0 50 CHAA Cc1cc2oc(=O)c(C)c(C)c2c2c1CCC(C)(C)O2 886025404 MZZQRYIOHHLEJZ-UHFFFAOYSA-N 272.344 3.822 0 50 CHAA Cc1cccc(OCCc2nnc(-c3ccc(C)o3)o2)c1 952988946 ULNNEDIBNODNJR-UHFFFAOYSA-N 284.315 3.568 0 50 CHAA Cc1cnn(C2CCCC2)c1NC(=O)[C@@H]1CC=CCC1 1506396576 CNTPDZXPIFQYCP-CYBMUJFWSA-N 273.380 3.601 0 50 CHAA CC(F)(F)c1cncc(-c2ncc3ccccc3n2)c1 1875339310 ZRFNDDHXUSZXGL-UHFFFAOYSA-N 271.270 3.804 0 50 CHAA COc1ccc([C@H](O)c2ccc(Cl)cc2Cl)c(C)n1 2325775939 KBPXWBQMHHTJLU-AWEZNQCLSA-N 298.169 3.787 0 50 CHAA COc1cccc2c(C(=O)O)cc(-c3ccccc3)nc12 94586 ASHDEYOBUFZOND-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA O=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1 124980 LBJZZWLTGZUKKC-UHFFFAOYSA-N 256.179 3.658 0 50 CHAA COc1ccc(N[C@@H](C)CCc2ccc(O)cc2)cc1 182345 VNFOAITYQXMRQH-ZDUSSCGKSA-N 271.360 3.834 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Cc1cccs1 363076 OSPLQAKTFLGDOR-UHFFFAOYSA-N 265.765 3.891 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 378737 ATMLDQMLXLKDFK-LLVKDONJSA-N 276.386 3.507 0 50 CHAA CC1=NN(C(=O)Cc2ccccc2)[C@@H](c2ccccc2)C1 1164154 MAPQLJILVAHRKE-QGZVFWFLSA-N 278.355 3.579 0 50 CHAA biogenic O=C(Nc1ccccc1)N1CCSc2ccccc21 1390804 YOUPFYAFIJQDNB-UHFFFAOYSA-N 270.357 3.831 0 50 CHAA CCCCN(Cc1ccccc1)Cc1ccncc1 2489752 RJWXHDVUILDEHU-UHFFFAOYSA-N 254.377 3.884 0 50 CHAA Brc1ccc2c(c1)ncn2-c1ccccc1 2563752 OCVMHOYOAZUGSK-UHFFFAOYSA-N 273.133 3.788 0 50 CHAA in-vitro O=C(Cc1ccc(Cl)cc1)NCCC1=CCCCC1 2767768 HFQHAQHPBQHZHJ-UHFFFAOYSA-N 277.795 3.889 0 50 CHAA CC[C@H](C)NCCOc1cc(Cl)ccc1Cl 2824860 LNLAZEVSEAUBNM-VIFPVBQESA-N 262.180 3.760 0 50 CHAA CCCCOc1ccc(C(=O)NC2CCCC2)cc1 2879582 TWVVZVDCBRCOIP-UHFFFAOYSA-N 261.365 3.538 0 50 CHAA CC(C)(C)NCCOc1ccc(Cl)cc1Cl 2933016 WMKQDVSDKKDIQI-UHFFFAOYSA-N 262.180 3.760 0 50 CHAA CCC(=O)Nc1cc(C)ccc1NC(=O)c1cccs1 4520004 HDZSTDMCRYFAHC-UHFFFAOYSA-N 288.372 3.657 0 50 CHAA COC(=O)c1cc(-c2ccco2)nc2c(C)cccc12 6318589 UYFZNMQDLYDZCG-UHFFFAOYSA-N 267.284 3.590 0 50 CHAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1 8479718 BIRTYAKFNLVUNG-CQSZACIVSA-N 273.307 3.622 0 50 CHAA C[C@@H](c1ccccc1)c1nnc(NC(=O)c2ccco2)s1 12383926 RNXHWGDRODSVFH-JTQLQIEISA-N 299.355 3.535 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)c2cc(C)on2)cc1 12687190 YLEGFZOHRQBYQJ-JTQLQIEISA-N 258.321 3.749 0 50 CHAA CO[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 16319427 KHXDYTOMMCZHHZ-OAHLLOKOSA-N 289.762 3.975 0 50 CHAA COCOc1cccc(C(=O)c2ccccc2Cl)c1 19087663 ZPMGVLLHWROCFJ-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA COCOc1ccc(C(=O)c2ccccc2Cl)cc1 19087666 FHLRMIIMUXZTEB-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA CC(C)c1nn(C)c2nc([C@@H](C)c3ccccc3)[nH]c12 19145953 YXCYJXRGQVGVQR-NSHDSACASA-N 268.364 3.572 0 50 CHAA COc1ccc(OC)c(-c2nc3ccccc3nc2C)c1 19840671 LTFZWLUNSRJRHZ-UHFFFAOYSA-N 280.327 3.622 0 50 CHAA O=c1oc2ccccc2c(O)c1[C@@H]1CCCc2ccccc21 100025464 ULSLJYXHZDTLQK-CQSZACIVSA-N 292.334 3.967 0 50 CHAA in-vitro O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1cc(C2CC2)on1 241846659 SMQITXNPKYOHAY-CABCVRRESA-N 296.370 3.618 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CCC=CCC[C@H]32)cc1 245238229 GVYCESBPMFSNLB-ZSHCYNCHSA-N 255.361 3.926 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@H]3[C@H]45 247868275 BYMOLZMTZMIORZ-GBGOZXPFSA-N 292.378 3.727 0 50 CHAA Cc1c([C@@H]2CCCN2c2ccnc3ccccc23)cnn1C 253417186 KFIDZHBWVOAKNT-KRWDZBQOSA-N 292.386 3.618 0 50 CHAA Cc1oc(C(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1 263150946 NQNOZUXQQAANLY-UHFFFAOYSA-N 287.315 3.662 0 50 CHAA CC(C)(C)c1cnc(/C=C/c2ncc(C(=O)O)s2)s1 280417816 HVHVLVXASTVLFM-SNAWJCMRSA-N 294.401 3.766 0 50 CHAA Cc1onc(C2CC2)c1C(=O)N1CCCC12CCCCC2 334545639 ULFYSNFCVGURJJ-UHFFFAOYSA-N 288.391 3.799 0 50 CHAA CCSC[C@H](C)NCc1cc(-c2ccc(F)cc2)no1 534641475 CKYIXSVKVQOQRE-NSHDSACASA-N 294.395 3.712 0 50 CHAA Cc1cccc(CC(=O)N[C@@H](c2ncccc2C)C2CC2)c1 534651171 FPDSLIXHDOOOHG-LJQANCHMSA-N 294.398 3.508 0 50 CHAA Cc1cccc(F)c1C(=O)N1CCC2(CCCC2)C1 584892345 HBNZIYCLTVCMOM-UHFFFAOYSA-N 261.340 3.540 0 50 CHAA O=C(CC(=O)c1ccc(F)c(Br)c1)CC1CC1 585672365 DKRMUOGWDCCKRD-UHFFFAOYSA-N 299.139 3.530 0 50 CHAA CC[C@@H](NC(=O)c1c(C2CC2)n[nH]c1C)c1cccs1 822662151 LRVXORJUYOZGQB-LLVKDONJSA-N 289.404 3.538 0 50 CHAA O=C(Nc1cncc(Cl)c1)N1CCC2(CCCC2)C1 932116041 KSOANTDLNIJCOZ-UHFFFAOYSA-N 279.771 3.533 0 50 CHAA CCCn1nc(C)cc1NC(=O)C[C@@H]1CCc2ccccc21 1506400957 ZAXAOUSPZQPZHH-HNNXBMFYSA-N 297.402 3.660 0 50 CHAA CC[C@H](NC1CSCCSC1)c1ccc(OC)cc1 1506420555 IVKTVBJQKHZDEW-HNNXBMFYSA-N 297.489 3.585 0 50 CHAA Fc1ccc(-c2nccn2CC2CC2)c(Cl)c1 1875247967 WXQUPTNEBKZRCU-UHFFFAOYSA-N 250.704 3.753 0 50 CHAA Cc1cc(C)n(-c2ccc(-c3ccc4cncn4c3)cc2)n1 2325855073 GWZJPSGUBWMKBM-UHFFFAOYSA-N 288.354 3.804 0 50 CHAA CCc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1 250 SQUNAWUMZGQQJD-CQSZACIVSA-N 259.393 3.554 0 50 CHAA world O=C(NCCc1ccc(Cl)cc1)c1ccccc1Cl 36023 MPCNJINLGHQZSV-UHFFFAOYSA-N 294.181 3.966 0 50 CHAA Cc1ccc(NC(=O)c2ccc3nsnc3c2)cc1C 267515 CABYCKKTJDAPLW-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA O=C(Nc1cccc2c(O)cccc12)NC1CCCCC1 388974 HWJNGISTYJUNBI-UHFFFAOYSA-N 284.359 4.000 0 50 CHAA Cc1ccc(CSCC(=O)NC2CCCCC2)cc1 443639 STWFEIKQPHEJIC-UHFFFAOYSA-N 277.433 3.677 0 50 CHAA Cc1ccc(C(=O)CCNc2ccc(C)c(C)c2)o1 446302 UKSXNATUPAHCOF-UHFFFAOYSA-N 257.333 3.890 0 50 CHAA COc1ccc(CCCC(=O)NCc2ccccc2)cc1C 458783 RJNPYAXJHQNEQH-UHFFFAOYSA-N 297.398 3.643 0 50 CHAA COc1ccccc1NC(=O)c1cc(C)ccc1C 514600 ZIRCWYYHCAYJFU-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA Cc1cccc(C)c1OCC(=O)Nc1ccc(F)cc1F 615555 DVXJZIFAMHBFEV-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA CCC[C@@H](C)c1nnc(NC(=O)CC(C)(C)C)s1 1049238 FMRIJVHLNGECFR-SECBINFHSA-N 269.414 3.816 0 50 CHAA O=C(OCc1cccc(F)c1)c1cc(Cl)ccc1O 1063270 SOKKJBHFZROVEJ-UHFFFAOYSA-N 280.682 3.542 0 50 CHAA Clc1ccc(Oc2ncc(Br)cn2)cc1 1497332 QMUBZNPFNHJZFN-UHFFFAOYSA-N 285.528 3.685 0 50 CHAA CC(C)(C)NCCOc1cccc(Cl)c1Cl 2490269 FKZRITVRLKRVAE-UHFFFAOYSA-N 262.180 3.760 0 50 CHAA Cc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1 2744996 WFRDOZZWZGOJQB-UHFFFAOYSA-N 295.810 3.820 0 50 CHAA CC(=O)c1c(C(C)=O)c(C)n(Cc2ccccc2)c1C 4030560 JUSSHHHTPQFACP-UHFFFAOYSA-N 269.344 3.558 0 50 CHAA C[C@@H]1CCc2ccccc2N1C(=O)c1cccs1 4173614 KRQMZDGMFKVTHP-LLVKDONJSA-N 257.358 3.730 0 50 CHAA COc1cc2c(cc1NC(=O)CC(C)=O)oc1ccccc12 4320876 KOXOODSAHQGGLW-UHFFFAOYSA-N 297.310 3.512 0 50 CHAA O=C(O)CS[C@@H]1c2ccccc2Oc2ccc(F)cc21 4387690 SQWHWPZXIVFVTL-OAHLLOKOSA-N 290.315 3.839 0 50 CHAA CCc1ccc(Nc2ncc3c(n2)C[C@@H](C)CC3=O)cc1 4412526 VXCOZWHCCMPUAM-LLVKDONJSA-N 281.359 3.548 0 50 CHAA COC[C@H](C)NCc1cccc(Oc2ccccc2)c1 4700154 OKLVOSIUWRAEJX-AWEZNQCLSA-N 271.360 3.603 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 4834946 IWQBJXWSRIEVAF-NSHDSACASA-N 271.747 3.931 0 50 CHAA Cc1ccccc1NC(=O)N1c2ccccc2C[C@@H]1C 6703357 CHTPXXVLRYNHAN-ZDUSSCGKSA-N 266.344 3.978 0 50 CHAA Oc1c(Br)c(C(F)(F)F)nc2ccccc12 8715703 SOBOSNAIPXNQLT-UHFFFAOYSA-N 292.054 3.722 0 50 CHAA in-vitro Cc1cc(-c2ccc3c(c2)OCO3)c2ccccc2n1 32565234 SMNBRRIAKYMQMA-UHFFFAOYSA-N 263.296 3.939 0 50 CHAA O=C(O)c1cc(F)cc(-c2ccccc2Cl)c1 65350305 VPNWVZMPKJJAQB-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro FC(F)(F)c1ccccc1CC[C@@H]1CCCNC1 71750886 BMFTZLDIFBTFMM-NSHDSACASA-N 257.299 3.638 0 50 CHAA C[C@@H]1CCC[C@H]2[C@@H]1C2(Br)Br 71785506 DDLGYTAQJREHKY-DSYKOEDSSA-N 267.992 3.539 0 50 CHAA CCc1cc(-c2nccn2-c2cccc3cccnc23)on1 72153043 CMAFVMDBFIMAIX-UHFFFAOYSA-N 290.326 3.638 0 50 CHAA CC[C@H](NC(=O)N1CCCCCCC1)c1ccncc1 74438749 ILUYJSSWXQJLEV-HNNXBMFYSA-N 275.396 3.508 0 50 CHAA CSC1(CNC/C(C)=C/c2ccccc2)CCOCC1 174564301 VLCRDNBDWSUULZ-NTCAYCPXSA-N 291.460 3.592 0 50 CHAA Cc1cc(C(=O)N2CCC[C@H]2c2ccccc2)co1 187453249 UVWUQMFUPPMOST-HNNXBMFYSA-N 255.317 3.565 0 50 CHAA Cc1ccc(CNCc2ccc(Br)o2)cc1F 237746748 BJWKZJTWPRFFIR-UHFFFAOYSA-N 298.155 3.779 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc(Cl)cc1 239438999 ZHGZWBNIFFCUSW-TYNCELHUSA-N 295.810 3.660 0 50 CHAA C[C@@H]1C[C@H]1c1ccc([C@H]2Nc3ccccc3C(=O)N2C)o1 245285840 YYVLMZNSZKEILL-SIVJFFJCSA-N 282.343 3.599 0 50 CHAA O[C@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)CC1 257353569 RWMDJQJCEISWRT-MXVIHJGJSA-N 295.426 3.992 0 50 CHAA in-vitro Cc1cc(F)c(Br)c(Br)c1F 263624150 NVNZIVZKXYSAGF-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA Cc1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)c(C)cn1 534652625 QROSCKSMEANXMS-INIZCTEOSA-N 296.414 3.759 0 50 CHAA CC(C)[C@@]1(Cc2ccccc2)CCCN1C(=O)c1cocn1 585113672 IERUMCBURYTHAB-SFHVURJKSA-N 298.386 3.548 0 50 CHAA CC[C@@H](CN)Cc1cccc(-c2cc(F)ccc2CO)c1 629732159 LWUVMWMNCAGISR-CYBMUJFWSA-N 287.378 3.512 0 50 CHAA Cc1occ(-c2ccc(C(F)(F)F)cc2)c1C(=O)O 725246861 ZEDWKMTWQIVNCB-UHFFFAOYSA-N 270.206 3.972 0 50 CHAA CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@@H](C)C1 1676294402 CITPUNHKNAXRMJ-TUVASFSCSA-N 266.429 3.833 0 50 CHAA FC(F)(F)c1ccc(C2=N[C@H](c3ccccc3)CO2)nc1 1857524217 YZOJKEJLMYATFV-ZDUSSCGKSA-N 292.260 3.619 0 50 CHAA CCc1nnc([C@@H](C)N[C@H]2CCC[C@H]2c2ccccc2)o1 1857532319 JQONQGZWOCILMU-SNPRPXQTSA-N 285.391 3.619 0 50 CHAA Cc1cc(F)ccc1-c1nccn1CC[C@H]1CCCOC1 1857672280 OKYLDGKWCWYCRS-CQSZACIVSA-N 288.366 3.814 0 50 CHAA Cc1nncnc1OCc1cccc(Oc2ccccc2)c1 1875356863 WPVAQEKIBBNYKB-UHFFFAOYSA-N 293.326 3.551 0 50 CHAA CC(=O)Nc1cc(-c2ccccc2)nn1Cc1ccccc1 448756 JKGFIXVWAIRLDC-UHFFFAOYSA-N 291.354 3.557 0 50 CHAA CCCCCNC(=O)CCCOc1cccc(C)c1C 1786366 WPVYEPKYVQQAHQ-UHFFFAOYSA-N 277.408 3.769 0 50 CHAA Brc1ccccc1-c1cn2ccccc2n1 3877656 GKQOGAMWHPUXJM-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA CC(C)Oc1ccccc1OCCN1CCC[C@H](C)C1 4907025 IWWIATSMDAQBPU-HNNXBMFYSA-N 277.408 3.585 0 50 CHAA C[C@H](O)c1ccc(-c2ccc(CNC(C)(C)C)o2)cc1 4942983 JKAOLJRLHBQLCE-LBPRGKRZSA-N 273.376 3.888 0 50 CHAA C[C@@H](O)CCn1ccnc1-c1cccc(-c2ccco2)c1 67908520 MZLOEMNOSUZMOM-CYBMUJFWSA-N 282.343 3.581 0 50 CHAA COc1ccc(CNc2ccc(C(F)(F)F)cc2N)cc1 20382767 RVIJENAVOXRMNZ-UHFFFAOYSA-N 296.292 3.908 0 50 CHAA COc1nc2ccccc2cc1-c1cc(F)cc(F)c1O 67885738 XSIHOBDEXBOZBA-UHFFFAOYSA-N 287.265 3.894 0 50 CHAA CCc1nccn1Cc1nc(-c2sccc2C)oc1C 67975120 GIEKBOCPEUKNEA-UHFFFAOYSA-N 287.388 3.827 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)N2CCc3ccccc32)c(C)c1 1459207 ZMQCGOLFDHNLKG-OAHLLOKOSA-N 295.382 3.660 0 50 CHAA Cc1cc(C(=O)Nc2cnc(C(C)C)nc2)cc(C)c1F 331060813 BZJZETHZOWPGET-UHFFFAOYSA-N 287.338 3.608 0 50 CHAA CC[C@@H](C(=O)c1ccc(C)cc1)c1ccc(N)cc1 71771308 DFTBHNKZOKAYKN-MRXNPFEDSA-N 253.345 3.954 0 50 CHAA Fc1cc(Cl)cc(-c2nccn2CC2CCOCC2)c1 71761476 HOYJYAMHIOYQOA-UHFFFAOYSA-N 294.757 3.769 0 50 CHAA CCCn1c(C)nc2cc(Br)c(F)cc21 95495627 HWRMBDGZJMYFKN-UHFFFAOYSA-N 271.133 3.656 0 50 CHAA CCCNc1cc(OCCC)c(Br)cc1N 95217901 VGLIIEUVCPAPSR-UHFFFAOYSA-N 287.201 3.642 0 50 CHAA CCC[C@H]1C=CCN1C(=O)c1cccc2c(C)c(C)[nH]c12 96137589 YSSPGQGBVAUKKT-AWEZNQCLSA-N 282.387 3.965 0 50 CHAA Cc1nc(COc2ccc(F)c3c2C(=O)C[C@H]3C)c(C)o1 629111568 FXDZCSSDYXXHJZ-MRVPVSSYSA-N 289.306 3.699 0 50 CHAA c1cc(-c2ccc(CN3CCCCC3)cc2)ccn1 649425155 DXZUSXHNSLMMGF-UHFFFAOYSA-N 252.361 3.735 0 50 CHAA Cc1cc(-c2cc(Cl)c(O)cc2F)cn2ccnc12 1245672466 VEDJCRALIGCZDI-UHFFFAOYSA-N 276.698 3.808 0 50 CHAA Clc1cccc(N[C@H](c2ccccc2)c2nc[nH]n2)c1 675877068 BEUKUQLTJLCPKC-CQSZACIVSA-N 284.750 3.660 0 50 CHAA CC(C)CCOc1ccc(CCNc2cnccn2)cc1 1529110416 NKNSPZUTASUVCD-UHFFFAOYSA-N 285.391 3.556 0 50 CHAA Cc1nc(N(C)Cc2cccs2)c2ccsc2n1 1704315380 BKAPQDUJANPQLF-UHFFFAOYSA-N 275.402 3.698 0 50 CHAA CC[C@H](C)NS(=O)(=O)c1ccc(Cl)c2ccccc12 11614044 CSDPIYMJAYBDDY-JTQLQIEISA-N 297.807 3.570 0 50 CHAA CCc1nc2c(c(C)c(C)n2Cc2ccncc2)c(N)c1C 12324873 DBRJPJLMYKPRPG-UHFFFAOYSA-N 294.402 3.549 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)N[C@H](C)Cc1ccccc1 13468383 ZTPZWUDSURJLNZ-IYBDPMFKSA-N 296.414 3.548 0 50 CHAA O=C(NC1CC1)[C@@H](Sc1ccccc1)c1ccccc1 2748748 AHUBSUDLFWETFI-INIZCTEOSA-N 283.396 3.799 0 50 CHAA CC[C@H](NC(=O)Nc1ccc(OC)cc1)c1ccccc1 6731610 KYNKZVYKBSVQKS-INIZCTEOSA-N 284.359 3.968 0 50 CHAA Clc1ccccc1/C=C/c1nc(-c2ccccn2)no1 4978570 ZYNZRUUDUQVLNF-CMDGGOBGSA-N 283.718 3.955 0 50 CHAA Sc1nnc(-c2sc3ccccc3c2Cl)o1 2481074 MXBSTXKKPYUUAP-UHFFFAOYSA-N 268.750 3.893 0 50 CHAA in-vitro Cc1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1 4855063 SAJSOQRUFDIIKJ-UHFFFAOYSA-N 265.312 3.738 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccccc1Cl 227220824 ANIHBXNOLWEZJC-UGFHNGPFSA-N 293.794 3.558 0 50 CHAA Clc1ccccc1N1CCN(Cc2ccsc2)CC1 55543063 MDWLUTITDKNSMR-UHFFFAOYSA-N 292.835 3.724 0 50 CHAA O=C1C[C@@H](c2ccccc2)CCc2sccc2N1 251215 RWVGBVDUMPFZFL-LBPRGKRZSA-N 257.358 3.807 0 50 CHAA CCc1nc2ccccc2n1C[C@@H]1CC1(Cl)Cl 462400 UJZAGOWJNGCRRQ-VIFPVBQESA-N 269.175 3.793 0 50 CHAA CCOC(=O)C1CCN(C[C@H](C)CCC=C(C)C)CC1 757348 DAPCMVFWMLZVTC-OAHLLOKOSA-N 281.440 3.644 0 50 CHAA C/C=C/c1ccc(OC(=O)Cc2ccccc2)c(OC)c1 1851019 YYLCMLYMJHKLEJ-XVNBXDOJSA-N 282.339 3.876 0 50 CHAA COCc1nc2ccccc2n1Cc1cccc(Cl)c1 1926904 XOQMELBNPUUNBG-UHFFFAOYSA-N 286.762 3.884 0 50 CHAA CCOC(=O)c1cccc(P(=O)(C(C)C)C(C)C)c1 3159297 UMELKIKCVGWPDA-UHFFFAOYSA-N 282.320 3.669 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)o1 114434883 UDSCXPIYWJXQLA-INIZCTEOSA-N 259.349 3.551 0 50 CHAA CC1=C(C)C[C@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@H]2C1 100526886 ZUVHCABXHXUNFQ-GASCZTMLSA-N 283.371 3.539 0 50 CHAA CC[C@H](C)c1ccccc1OCCCCN1CCOCC1 20118495 OQURUCLNXSYDCY-INIZCTEOSA-N 291.435 3.691 0 50 CHAA NC(=O)c1ccc(-c2nccn2CCC2=CCCCC2)cc1 67754655 HYLJDZLMLBTILV-UHFFFAOYSA-N 295.386 3.540 0 50 CHAA Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21 355005944 YPZKHKYPLKRQED-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA COC(OC)c1ccc(Br)c(C(F)(F)F)c1 74937864 VJXCLYNQGFPBNV-UHFFFAOYSA-N 299.086 3.759 0 50 CHAA O=C(c1csc2ccccc12)N1CCC(CF)CC1 295510698 CWVHEYMPIVAJIG-UHFFFAOYSA-N 277.364 3.723 0 50 CHAA O=Cc1cc(OCc2ccccc2)ccc1Br 89061431 NUBOCIQJROMWLP-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro CC(C)c1nc2ccc(NCc3ncccn3)cc2s1 190358190 SHLYZPAPOIOQCE-UHFFFAOYSA-N 284.388 3.822 0 50 CHAA CSc1cccc(CN(C(=O)[C@@H](C)SC)C(C)C)c1 1506416850 GRXDWJWDVRABIH-GFCCVEGCSA-N 297.489 3.897 0 50 CHAA O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccco1 147093 WKOKWLNRXFJJJX-VOTSOKGWSA-N 296.153 3.916 0 50 CHAA CCCCc1ccc(C(=O)Nc2cccnc2)cc1 3899411 KDHOWTVYQKITMO-UHFFFAOYSA-N 254.333 3.677 0 50 CHAA in-vivo CCc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1 4785156 ZIQJKPJQLRQMAR-UHFFFAOYSA-N 299.186 3.722 0 50 CHAA O=S(=O)(Nc1ccccc1)c1ccc2ccccc2c1 239145 NOZMNLZEWDUBJT-UHFFFAOYSA-N 283.352 3.641 0 50 CHAA Cc1ccccc1CNCCc1c[nH]c2ccccc12 2380258 WCTSRWDGSJARLG-UHFFFAOYSA-N 264.372 3.809 0 50 CHAA biogenic COc1ccc([C@H]2C[C@@H]2C(=O)c2ccccc2)cc1 1389497 YJPKQLQORKPVBN-CVEARBPZSA-N 252.313 3.682 0 50 CHAA Cc1ccsc1-c1cccc(-c2ccn(C[C@@H](C)O)n2)c1 20868405 HYIZOTNMMVHELI-CYBMUJFWSA-N 298.411 3.968 0 50 CHAA O=C(NCc1cccc(O)c1)[C@H]1CCC[C@H]1c1ccccc1 448983783 OZKBUQUXQJNMPV-ROUUACIJSA-N 295.382 3.592 0 50 CHAA CC1=CC(C)=[N+]2C1=C(C)c1c(C)cc(C)n1[B-]2(F)F 196289357 DRJHPEGNOPSARR-UHFFFAOYSA-N 262.112 3.506 0 50 CHAA CCn1nc(C)c(-c2cccc3ncccc23)c1C 96166929 FJWZYKRLKLLIGW-UHFFFAOYSA-N 251.333 3.735 0 50 CHAA C=CC(=O)Nc1cc(F)c(SC(C)(C)C)c(F)c1 1338393701 HOFNJBZNVRQADX-UHFFFAOYSA-N 271.332 3.980 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)NC1CCCCC1 64004 SMBDFUYEBFFYHA-DHZHZOJOSA-N 263.768 3.802 0 50 CHAA O=C(/C=C/c1ccccc1)Oc1ccc(Cl)cc1 146684 CZAZTALFKHKAKL-IZZDOVSWSA-N 258.704 3.959 0 50 CHAA COc1ccccc1[C@@H]1CC(=O)Nc2cc3c(cc21)CCC3 614732 WLFUZLJMWPJRLY-HNNXBMFYSA-N 293.366 3.658 0 50 CHAA CC(C)(C)OC(=O)n1ncc2cccc(Br)c21 30678555 RLIZUEVNZCJXOJ-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro Cc1ccccc1CC[C@H]1CCCN(Cc2nccn2C)C1 12307189 QIXZRMGUNHMMPB-QGZVFWFLSA-N 297.446 3.573 0 50 CHAA CC[C@@H](NC(=O)c1c(F)cccc1F)c1ccccc1 6742425 WJTAXUPQDWBMRF-CQSZACIVSA-N 275.298 3.846 0 50 CHAA COc1cccc(Nc2ncnc3oc(C)c(C)c23)c1 5345881 BHPYAVDVLRPVMB-UHFFFAOYSA-N 269.304 3.592 0 50 CHAA CC[C@@H](Nc1ncnc2ccc(C)nc12)c1ccc(C)cn1 1857668331 PFGXLOWALJWITO-CYBMUJFWSA-N 293.374 3.600 0 50 CHAA COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 39344 ZCNPYYVKVXSLQF-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA biogenic,in-vitro CCc1nnc([C@H](C)N[C@H]2CCC[C@H]2c2ccccc2)o1 331515971 JQONQGZWOCILMU-QEJZJMRPSA-N 285.391 3.619 0 50 CHAA O=C(Nc1ccc(Cl)nc1)C12CCCC1CCC2 1875317029 NBGZCNWKQJPPJP-UHFFFAOYSA-N 264.756 3.644 0 50 CHAA CCCC[C@@H](NCc1ccc2c(c1)CCCC2)[C@@H](C)O 2325841968 LAQBBVMEFORHPY-RDTXWAMCSA-N 275.436 3.595 0 50 CHAA Brc1ccc2ncc3sccc3c2n1 334530 PEELDEPXRBFNMC-UHFFFAOYSA-N 265.135 3.607 0 50 CHAA CC(=O)c1cc2c(s1)SCc1ccccc1C2=O 346894 FGMBBDANLQEMGL-UHFFFAOYSA-N 274.366 3.787 0 50 CHAA CC(=O)Nc1ccc(C(=O)Nc2cc(C)ccc2C)cc1 434477 ZKIPHCFEZVJQMW-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CCOC(=O)c1sc(Nc2cccc(C)c2)nc1C 460307 ZTNWWENFVGIADG-UHFFFAOYSA-N 276.361 3.680 0 50 CHAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1 979247 QCRUPTDSPJRGCB-JTQLQIEISA-N 292.791 3.854 0 50 CHAA CCCCOC(=O)COc1ccc(Cl)cc1Cl 1602247 UQMRAFJOBWOFNS-UHFFFAOYSA-N 277.147 3.716 0 50 CHAA biogenic CCCCOc1ccccc1OCCNCc1ccco1 4842216 JHLPDOZTRLNRMC-UHFFFAOYSA-N 289.375 3.627 0 50 CHAA CN1C(=O)/C(=C/Nc2cccc(Cl)c2)c2ccccc21 5127240 ADJHITXKCBAQSC-GXDHUFHOSA-N 284.746 3.769 0 50 CHAA COc1cccc([C@H](C)NC(=O)Nc2ccccc2F)c1 6700448 FRVMIASMBCEWFA-NSHDSACASA-N 288.322 3.717 0 50 CHAA FC(F)(F)c1cccc(-c2noc(-c3cccnc3)n2)c1 6703225 ASOFASVNNIIESN-UHFFFAOYSA-N 291.232 3.817 0 50 CHAA Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)C[C@@H](C)C2 9938807 UUNHRAVMAZDJKK-VIFPVBQESA-N 297.383 3.555 0 50 CHAA Cc1nc2ccccc2n1CCCOc1ccccc1 13017783 RHCRTVNVYZASSY-UHFFFAOYSA-N 266.344 3.814 0 50 CHAA CCCc1cc(C(=O)N[C@H](C)C(C)(C)C)cs1 13744300 XNJBNWZQNFNDIN-SNVBAGLBSA-N 253.411 3.865 0 50 CHAA CCC(=O)Nc1cccc(C(=O)Nc2cccc(C)c2)c1 14563500 UVYMHBVMDLDQIU-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1 71753130 YZEPTDKIIBZCCQ-UHFFFAOYSA-N 298.390 3.587 0 50 CHAA O=C(Nc1cccc(CN2CCCC2)c1)c1ccsc1 73740584 PIBNRAOLDMFIAQ-UHFFFAOYSA-N 286.400 3.596 0 50 CHAA Cc1nc(CC[C@H](C)N2CCCC2)n(C2CCCCC2)n1 96161985 FMGKFSIWIYJLOY-AWEZNQCLSA-N 290.455 3.509 0 50 CHAA CC[C@H](c1cccnc1)N(C)C(=O)Nc1ccc(C)nc1C 97492517 ROLDDTCCKSXTCO-MRXNPFEDSA-N 298.390 3.708 0 50 CHAA c1csc(-c2ccc(-c3nc4c([nH]3)CCNC4)s2)c1 97797289 RBCCNUPXJKHXJZ-UHFFFAOYSA-N 287.413 3.512 0 50 CHAA Cc1ccsc1C[C@@H]1C(=O)Nc2c(C)cccc21 101016440 OFPHIQMPZHEWME-LBPRGKRZSA-N 257.358 3.643 0 50 CHAA CSc1ccccc1Oc1ccc(C(=O)O)cc1 110981608 TXEXFSWDJWFBNQ-UHFFFAOYSA-N 260.314 3.899 0 50 CHAA O[C@@H](CNC1CC(c2ccc(Cl)cc2)C1)c1ccco1 154099003 BSAQFPFHOCZYLB-ZALBZXLWSA-N 291.778 3.502 0 50 CHAA CCc1cc(CN(C)Cc2ccc(Cl)c(F)c2)on1 215238044 YVNNFMYQVSHMEY-UHFFFAOYSA-N 282.746 3.662 0 50 CHAA CC[C@]1(C)CCN(Cc2ccc3oc(C(=O)O)cc3c2)C1 399313834 UPWDFUCPSKPGGU-QGZVFWFLSA-N 287.359 3.753 0 50 CHAA CCNC(=O)Cc1ccc(-c2cccc([C@H](C)OC)c2)cc1 426498368 CZBMUGUCVGVZOZ-AWEZNQCLSA-N 297.398 3.740 0 50 CHAA Cc1c(-c2cnn([C@H]3CCCCO3)c2)cncc1C(F)F 871886687 QWTTXUNOANSAAO-CQSZACIVSA-N 293.317 3.890 0 50 CHAA CC[C@@H](NCc1cn(C(C)(C)C)nn1)c1csc(C)c1 888094257 BUVXDEWCLDALGN-CQSZACIVSA-N 292.452 3.644 0 50 CHAA COc1ccc(/C=C/CN(C)[C@H](C)c2ccccn2)cc1 952967593 BBRKIXNRBCDSSR-LQYUOIDQSA-N 282.387 3.796 0 50 CHAA CCCC[C@@H](NCc1ccc(OC)nc1)c1cccnc1 952975467 IWUUWBGTTIUKRY-MRXNPFEDSA-N 285.391 3.506 0 50 CHAA COc1cc(NC(=O)N2C[C@H]3CCC[C@@H](C3)C2)ccc1C 1073258204 QAXRGHQGDMUBRA-KBPBESRZSA-N 288.391 3.658 0 50 CHAA Cc1ccc(CN[C@H]2CCCC(F)(F)CC2)nc1C 1775991065 DHWOTJCAXDBOFZ-ZDUSSCGKSA-N 268.351 3.756 0 50 CHAA CC[C@@H](NC(=O)c1[nH]c2c(c1C)CCCC2)[C@@H]1CC1(C)C 1875357250 YJMYULJXIJHWON-UONOGXRCSA-N 288.435 3.756 0 50 CHAA CCO[C@H](C)c1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1 2100544759 ITZXIKIXIJLOCO-GFCCVEGCSA-N 286.375 3.576 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 35833 CKOMAFAOCHXEQX-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA biogenic,in-vitro Cc1cc(F)c(F)cc1C(=O)Nc1c(F)cccc1F 51643 UFASNKGCTSLXQH-UHFFFAOYSA-N 283.224 3.804 0 50 CHAA Cc1nn(-c2ccccc2Cl)c2c1C(=O)CC(C)(C)C2 140644 HWRQQUXYXHLFNV-UHFFFAOYSA-N 288.778 3.989 0 50 CHAA O=c1sc2ccccc2n1COc1ccc(Cl)cc1 272556 LHVBNQBWEBDKBC-UHFFFAOYSA-N 291.759 3.753 0 50 CHAA Cc1ccccc1CNC(=O)c1ccc(Cl)cc1 289692 QZDRNNSQQGDIPZ-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA Cc1ccc([C@@H](C)NC(=S)NC2CCCCC2)cc1 300981 XALVVZOGYWTEDZ-CYBMUJFWSA-N 276.449 3.853 0 50 CHAA biogenic CCOc1oc(-c2ccc(OC)cc2)nc1C(F)(F)F 500551 NJKGXLRSYSULLZ-UHFFFAOYSA-N 287.237 3.768 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)c1nc2ccccc2s1 613709 JALAFQNXSHMXHJ-LLVKDONJSA-N 294.379 3.888 0 50 CHAA Cc1cccc(C2=NNC(=O)[C@H](c3ccc(Cl)cc3)C2)c1 1397706 DYNYOPQNLHUZKT-HNNXBMFYSA-N 298.773 3.656 0 50 CHAA Cc1ccc(C)c(OCCCC(=O)NCc2ccccc2)c1 1779306 FGWMAFFYBOPQOF-UHFFFAOYSA-N 297.398 3.779 0 50 CHAA O=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1O 2576895 JBFNSJOFKCQBNS-UHFFFAOYSA-N 267.111 3.930 0 50 CHAA O=C(Nc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 3958566 PDZHTAQPWOJAQQ-UHFFFAOYSA-N 299.370 3.570 0 50 CHAA COc1cccc(NC(=O)c2ccc(OC)c(Cl)c2)c1 4541812 MVSIBMLTSSUICY-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CCOc1ccccc1NC(=O)NCc1ccccc1F 6698404 OTSTYZFRQBUYHH-UHFFFAOYSA-N 288.322 3.546 0 50 CHAA CCCSc1ccccc1C(=O)NC(C)(C)C 6702784 VSEXDTOKWZAJIS-UHFFFAOYSA-N 251.395 3.717 0 50 CHAA c1cc2c(cc1CN1CCC[C@H]3CCCC[C@H]31)OCO2 16663049 FBTJXUABPIYEHS-HUUCEWRRSA-N 273.376 3.570 0 50 CHAA Clc1cc(Br)c(Br)s1 39369379 NTHDOFJWIFEXBB-UHFFFAOYSA-N 276.380 3.927 0 50 CHAA Sc1nc(-c2cccc(Br)c2)cs1 44672116 JLRDFBOYPWZKBI-UHFFFAOYSA-N 272.192 3.861 0 50 CHAA in-vitro CC(=O)c1ccc(CN(C)Cc2ccc(Cl)nc2)cc1 65495699 DGVDCOFYGUMJQX-UHFFFAOYSA-N 288.778 3.570 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cc(C)no2)C1 91830829 OYFFEQANFCZJFC-KRWDZBQOSA-N 290.407 3.858 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3O)[C@H]1[C@@H]2C 100244582 YHPKSMCKTAILCI-TZNZZTCVSA-N 258.361 3.928 0 50 CHAA Cc1cc([C@@H]2Nc3cc(Cl)ccc3C(=O)N2C)c(C)o1 119044131 BCCLHIMGCKSLFI-CQSZACIVSA-N 290.750 3.746 0 50 CHAA Cc1noc(C)c1CCN[C@H]1CCC[C@H](C(F)(F)F)C1 129793453 DFPONRXTYWAOFY-RYUDHWBXSA-N 290.329 3.545 0 50 CHAA Fc1cc(F)c2c(c1)N(Cc1cnc(C3CC3)s1)CC2 170599889 PWLMSHFHRMYCQR-UHFFFAOYSA-N 292.354 3.861 0 50 CHAA CC(C)c1nccn1Cc1ccc(Cl)nc1Cl 194356640 DXUCVGLXPNAWIY-UHFFFAOYSA-N 270.163 3.757 0 50 CHAA Cc1c(I)ccc(Cl)c1Cl 205367985 DIAZEVIPMPCRNC-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA CSc1ccc(CNc2nc(C(F)(F)F)c[nH]2)cc1 225429630 AORZQHQCNPACJU-UHFFFAOYSA-N 287.310 3.763 0 50 CHAA COC(=O)CCCCN1CCC[C@@H]1c1cccc(C)c1C 225514113 HZAZAXCAZLKAHQ-QGZVFWFLSA-N 289.419 3.784 0 50 CHAA CC1CCN(c2cc(Br)cc(F)c2F)CC1 230537495 RJXSLKILWZWCFH-UHFFFAOYSA-N 290.151 3.964 0 50 CHAA COc1ccccc1[C@H](C)NC(=O)O[C@H](C)CC(C)C 241316797 LUYRNTIFVQXGMD-OLZOCXBDSA-N 279.380 3.917 0 50 CHAA COc1ccccc1C1CCN(CCc2ccccn2)CC1 244673998 HZNVLFULULLVBD-UHFFFAOYSA-N 296.414 3.512 0 50 CHAA CC[C@H](c1ccccn1)N(C)Cc1cc(C(C)C)on1 252509485 YOPNVNYZWBDXAT-OAHLLOKOSA-N 273.380 3.776 0 50 CHAA CC(C)(C)C[C@@H](NC1CCC(C(=O)O)CC1)C(F)(F)F 263426206 QOFKMPBVCIXTNK-VQXHTEKXSA-N 295.345 3.587 0 50 CHAA CCc1ncc(CN[C@H]2CCCc3ccc(F)cc32)o1 453389912 PWCBRXMMXIAHTM-HNNXBMFYSA-N 274.339 3.543 0 50 CHAA Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1 608345069 JGSDJDHTVICSKH-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA CSCc1ccc(C(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)o1 1074650051 PXPMMFUZVIYKAF-QWHCGFSZSA-N 291.416 3.571 0 50 CHAA Clc1cnccc1SCCCCCn1cccn1 2325772722 VUZILQBDPXJJRQ-UHFFFAOYSA-N 281.812 3.894 0 50 CHAA C[C@@H](C(=O)N(C)[C@H]1C[C@H](c2ccccc2)C1)c1cccnc1 2325782516 CXWPICSFBOYRMO-ZTFGCOKTSA-N 294.398 3.590 0 50 CHAA Cc1cc2c(NCCc3ccc[nH]3)nc(C3CC3)nc2s1 2325824269 WNYUSDWYHFFDQE-UHFFFAOYSA-N 298.415 3.860 0 50 CHAA Cc1ccc(C(=O)Nc2ccc3ccccc3c2)o1 182989 GVULYUUOHPSLMA-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA CC(C)(C)c1ccc(/C=C/C(=O)NCc2cccnc2)cc1 197508 QWXZDHGGNSVYAT-DHZHZOJOSA-N 294.398 3.709 0 50 CHAA CC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 235750 QKASFCUXASDOFU-UHFFFAOYSA-N 272.175 3.866 0 50 CHAA COc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c1 371064 VZCOAZOUDMIVFY-CQSZACIVSA-N 283.371 3.803 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1nc2ccccc2s1 373045 WGXJLSXKUHGEQW-LLVKDONJSA-N 298.367 3.702 0 50 CHAA O=C(Cc1cccs1)Nc1cccc(Br)c1 443632 YMAFSYQELHCYRM-UHFFFAOYSA-N 296.189 3.692 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1F 527728 JYUCTAMJWHFRDA-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA CCOc1ccc(NC(=O)Cc2ccc(C)cc2)cc1 578018 YSFMZOUOSDCDHH-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CN1CCC(N[C@@H](Cc2ccccc2)c2ccccc2)CC1 2498818 HYYKSDDCUIGJTB-FQEVSTJZSA-N 294.442 3.654 0 50 CHAA Brc1ccc([C@@H]2CCCCCN2)cc1 2582657 KVYLZYCUTHZRNA-LBPRGKRZSA-N 254.171 3.654 0 50 CHAA O=C(/C=C/c1cccs1)NCCCCc1ccccc1 2773732 MCGXFJUVWFVCJR-VAWYXSNFSA-N 285.412 3.900 0 50 CHAA Cc1ccc(SCC(=O)NCCCc2ccccc2)cc1 2866787 PXDAQXQEDOLEGV-UHFFFAOYSA-N 299.439 3.836 0 50 CHAA CSc1ccccc1C(=O)NCc1ccccc1C 2870754 VGYPKWOTGLVTCY-UHFFFAOYSA-N 271.385 3.647 0 50 CHAA CCN(CC)C(=O)c1cccc(OCc2ccccc2)c1 4820789 NYHUWYFTGOJLJP-UHFFFAOYSA-N 283.371 3.748 0 50 CHAA CC(C)(C)c1ccc(/C=C/C(=O)n2cccn2)cc1 5094125 XQGYTQJKPXGUFA-JXMROGBWSA-N 254.333 3.534 0 50 CHAA C[C@H](NC(=O)c1ccc(Cl)s1)c1ccccc1 8195747 RPKPLIRQGQWXKA-VIFPVBQESA-N 265.765 3.893 0 50 CHAA CCN(C(=O)CCc1ccc(OC)cc1)c1ccccc1C 10494629 GJYPYIHHSHRPAM-UHFFFAOYSA-N 297.398 3.989 0 50 CHAA Cc1noc(C)c1C(=O)NC1CCC(C(C)(C)C)CC1 13330315 GACVHVLNBBRSHI-UHFFFAOYSA-N 278.396 3.626 0 50 CHAA O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)cc1 21950518 HGPCXWLAFDSXQE-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA Cc1nc(-c2cccc(OCc3ccccc3)c2)c[nH]1 32520261 APOHPBVXXZTMBM-UHFFFAOYSA-N 264.328 3.964 0 50 CHAA CCCNC(=O)c1ccccc1-c1c(OC)cccc1OC 32561758 DQRULCIBTGDHNP-UHFFFAOYSA-N 299.370 3.511 0 50 CHAA CCc1nc(NCc2ccccn2)c2cc(CC)sc2n1 41090110 WAUJLNNCLUMRNZ-UHFFFAOYSA-N 298.415 3.823 0 50 CHAA CC[C@H](C)N(Cc1cccnc1)C(=O)c1ccsc1 55182948 DPQVTJCIJQVMAB-LBPRGKRZSA-N 274.389 3.584 0 50 CHAA CCCOc1ccc(NC(=O)C2CCC2)cc1Cl 55770323 BMDAWCWGNJETGA-UHFFFAOYSA-N 267.756 3.867 0 50 CHAA C[C@@H](CC(C)(C)O)NCc1ccc2sccc2c1 65388249 DOVGERRRQXHTKC-NSHDSACASA-N 263.406 3.540 0 50 CHAA CC(C)c1nccn1[C@H](C)c1ccccc1-n1cccn1 67459015 GVCBJXDFTXRPGQ-CQSZACIVSA-N 280.375 3.802 0 50 CHAA Clc1ncncc1-c1ccc(Br)cc1 163795609 IQRZQJHWEOOZHZ-UHFFFAOYSA-N 269.529 3.560 0 50 CHAA Cc1[nH]c2c(CN(C)[C@@H](C)c3ccon3)cccc2c1C 216511392 MNAFGLLFKOTUOX-ZDUSSCGKSA-N 283.375 3.966 0 50 CHAA CCCO[C@H]1CCCN(C(=O)c2csc(CCC)c2)C1 223067626 LMHLAPPQKDOSRG-AWEZNQCLSA-N 295.448 3.732 0 50 CHAA Cc1ncsc1CCN1Cc2ccccc2C2(CCC2)C1 352353568 ZFKRPMZSGZKPED-UHFFFAOYSA-N 298.455 3.932 0 50 CHAA Cc1nc(C)c(-c2cccc(C(=O)NCC3CC3)c2)s1 426444876 FRHXLMYPDBMFMF-UHFFFAOYSA-N 286.400 3.567 0 50 CHAA Cn1nc(Cl)c2cc(Cl)c(Br)cc21 498050818 FUOIRZVLSBPWJV-UHFFFAOYSA-N 279.952 3.643 0 50 CHAA COc1ccc(C(C)(C)C)cc1-c1cnc2c(c1)CC(=O)N2 665186243 NYBHHOFYOSIIHX-UHFFFAOYSA-N 296.370 3.549 0 50 CHAA CC(C)(C)C(=O)CSc1cncc(Br)c1 757210030 HOFWLQOEPQRSJQ-UHFFFAOYSA-N 288.210 3.551 0 50 CHAA CC[C@H]1CC[C@@H](C)N(C(=O)c2ccc(F)c(COC)c2)C1 952845401 LPOOSRZRFFMWGD-OLZOCXBDSA-N 293.382 3.623 0 50 CHAA Cc1cccc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)n1 1772804289 LFSFMRKPEWWLOD-CYBMUJFWSA-N 291.354 3.566 0 50 CHAA Cc1ccc(Cn2sc3ccccc3c2=O)c(F)c1 1875378855 GSGSXACEWJOSDU-UHFFFAOYSA-N 273.332 3.559 0 50 CHAA COc1ccc([C@H](C)N[C@H]2CCc3c(F)cccc32)cn1 2325783512 BVYKSSCZLNUVSG-ZBEGNZNMSA-N 286.350 3.567 0 50 CHAA CCc1cc(-c2cc(C(=O)O)cc(C)c2C)ccc1O 2325875151 IEXAHIRWVYZZAU-UHFFFAOYSA-N 270.328 3.937 0 50 CHAA Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2)cc1 142042 JTLNMNRAGSDGHS-UHFFFAOYSA-N 296.370 3.661 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2ccc(F)cc2)c1C 144578 VVPYYKJTPGRMOC-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA CC(C)(C)NC(=O)Nc1ccc(Cl)c(Cl)c1 149934 SXZSYOSKRUBGFH-UHFFFAOYSA-N 261.152 3.913 0 50 CHAA O=C(c1ccccc1Cl)N1CCc2ccccc21 294668 ANKQPDRJDDTGOT-UHFFFAOYSA-N 257.720 3.543 0 50 CHAA CCOc1ccccc1NC(=O)CCC1CCCC1 356037 XDWLGCALWCSPSN-UHFFFAOYSA-N 261.365 3.994 0 50 CHAA COc1ccc(C)cc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 2736601 ILWFNCDBGMJBKA-LSDHHAIUSA-N 281.355 3.746 0 50 CHAA Cc1nc(-c2cnn(-c3ccccc3)c2)c2cc(C)oc2n1 4006297 OQRFEKDTJZAPAO-UHFFFAOYSA-N 290.326 3.692 0 50 CHAA COc1ccc2ccccc2c1CNCc1cccnc1 4413465 GMPOLDRUKADDKO-UHFFFAOYSA-N 278.355 3.533 0 50 CHAA Cc1ccc2c(c1)cc(C(=O)NCc1ccccc1C)n2C 8614932 VYDUZWZSKWSDLJ-UHFFFAOYSA-N 292.382 3.725 0 50 CHAA Cc1nc2c(C)ccc(C)c2c(O)c1CN1CCCCC1 8717476 SCQHOIWXLYEMOP-UHFFFAOYSA-N 284.403 3.852 0 50 CHAA Cc1nc2ccccc2nc1CSC1=N[C@H](C)CS1 179613299 JCNDUEMITJDOGS-SECBINFHSA-N 289.429 3.663 0 50 CHAA CC[C@H](N[C@@H](C)[C@H]1CCCO1)c1cccc(Cl)c1 248532304 QODXJDMWWUXMEG-TUKIKUTGSA-N 267.800 3.948 0 50 CHAA O=C(Nc1ccccc1)N(CC1CC1)c1cccnc1 23119785 MIRMDMUPABBIFC-UHFFFAOYSA-N 267.332 3.530 0 50 CHAA COCCN(CC[C@H](C)SC)Cc1sccc1C 63833373 SYNURGAOHVCHBU-ZDUSSCGKSA-N 287.494 3.647 0 50 CHAA CCOc1cccc(C(=O)N[C@H](CC)c2ccccc2)c1 2761715 YHLDISHIMPWOEV-QGZVFWFLSA-N 283.371 3.966 0 50 CHAA Cc1nn(C)c(C)c1CN1C[C@H](C(C)C)c2ccccc21 447098436 ONKGGKGRFXUCEY-MRXNPFEDSA-N 283.419 3.797 0 50 CHAA Cc1ccnc(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 426723861 KCIATYPFENBGBJ-CQSZACIVSA-N 267.376 3.609 0 50 CHAA OC1(c2ccccc2Br)CCCCC1 142931162 IYKXLFAJLQNFHB-UHFFFAOYSA-N 255.155 3.601 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@H]3C4C5[C@@]16CC=CC[C@@]56[C@@H]2[C@@H]43 247920083 XMXRUOZBHCNPLA-AWEYWAJVSA-N 292.378 3.727 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 257346363 YSIYIHBXKQHUCK-JXFZAIEBSA-N 292.463 3.751 0 50 CHAA CC(C)C[C@H](C(=O)N1Cc2cccnc2C1)c1ccccc1 582177657 WOAAJNKVPHMYRC-KRWDZBQOSA-N 294.398 3.754 0 50 CHAA Cc1cc(C)c(CNc2cc(C(C)C)nc(C)n2)cn1 65525907 IVTHBSYKVFXDRQ-UHFFFAOYSA-N 270.380 3.532 0 50 CHAA c1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1 383111 WNKMXLKJTWDUMZ-UHFFFAOYSA-N 298.396 3.505 0 50 CHAA aggregator CCOc1ccccc1NC(=S)N1C[C@@H](C)C[C@@H](C)C1 18067463 JQVAZOXMFSCXTA-BETUJISGSA-N 292.448 3.760 0 50 CHAA CC1(C(=O)N2CCC[C@@H](CCc3cccc(F)c3)C2)CC1 19795226 SREVEKNYSYZIEC-HNNXBMFYSA-N 289.394 3.797 0 50 CHAA CC(C)c1nc2nccc(-c3cc4ccccc4o3)n2n1 169774066 AAUSPWSQWVTSSM-UHFFFAOYSA-N 278.315 3.661 0 50 CHAA Cc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1 435087 CLOMICLSUPDORN-UHFFFAOYSA-N 280.323 3.989 0 50 CHAA biogenic Cc1c(F)cccc1-c1ccc(CNC[C@H](C)CCO)o1 225421831 LCIBTFWQKWYDTG-GFCCVEGCSA-N 291.366 3.502 0 50 CHAA CC(C)Cc1ccc(CC(=O)Nc2ccncc2F)cc1 122921655 FJDBHMSZZJTWFM-UHFFFAOYSA-N 286.350 3.600 0 50 CHAA O=C(COc1ccc(F)cc1F)Nc1cccc(Cl)c1 13325706 IOWPHWJIHGFAPV-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA Clc1cnc(NC[C@@H]2CC23CCCCC3)nc1 825608322 LFQGLMKGXPWKLA-JTQLQIEISA-N 251.761 3.512 0 50 CHAA CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 46829 DDLYRCPPTSQMIH-AWEZNQCLSA-N 283.327 3.548 0 50 CHAA CN(C)C(=O)c1cc(-c2ccccc2)nc2ccccc12 110376 QRWYYEPFKKHVDL-UHFFFAOYSA-N 276.339 3.604 0 50 CHAA CC(C)C(=O)Nc1scc(-c2ccccc2)c1C(=O)O 314311 YADIQIODLCTFGA-UHFFFAOYSA-N 289.356 3.708 0 50 CHAA Cc1ccc(-c2nc(-c3cccnc3)no2)cc1Cl 316648 CHDFKMOIUSBGSQ-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA O=C(COc1ccc2ccccc2c1)Nc1ccccc1F 442832 UFBDEQANNZUOGK-UHFFFAOYSA-N 295.313 3.996 0 50 CHAA CCC[C@H](C)C(=O)Nc1ccccc1Br 456359 DSUGLEWBONMUDU-VIFPVBQESA-N 270.170 3.824 0 50 CHAA COc1ccc(NC(=O)CCCc2ccccc2)cc1OC 458427 WEUJJGACVINPRF-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA CCCOc1ccc(NC(=O)Cc2cccs2)cc1 4841139 IEIOHCTUIWIXJN-UHFFFAOYSA-N 275.373 3.718 0 50 CHAA CCn1c(S)nnc1-c1ccc(Cl)c(Cl)c1 6520007 UQHJWXPQKGLERP-UHFFFAOYSA-N 274.176 3.561 0 50 CHAA COc1ccccc1NC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101977909 KSASYBXWKGARSH-ZOBORPQBSA-N 288.391 3.641 0 50 CHAA CC(=O)c1ccccc1NC(=O)OCc1ccccc1 307341859 ZMZLIPVMFDVDRJ-UHFFFAOYSA-N 269.300 3.638 0 50 CHAA Cn1c(-c2c(Cl)cncc2Cl)nc2ccccc21 63868876 OWOSZKVXKKAPTM-UHFFFAOYSA-N 278.142 3.942 0 50 CHAA O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 125031 JZFPYUNJRRFVQU-UHFFFAOYSA-N 282.221 3.542 0 50 CHAA biogenic,world COC(=O)C[C@H](c1ccc(C(C)C)cc1)n1cccc1 1396195 SXYLUXYGBGGRPG-MRXNPFEDSA-N 271.360 3.764 0 50 CHAA CCN1CCCC[C@@H]1CNc1ccc2ccccc2n1 301557743 SSEINECACMDEMO-OAHLLOKOSA-N 269.392 3.521 0 50 CHAA Cc1ccsc1C(=O)N(CC(C)C)CC(C)C 2772372 OFDBYWSBGNSAHT-UHFFFAOYSA-N 253.411 3.811 0 50 CHAA COCCC1(CNC(=O)[C@@H]2[C@H]3CCCC[C@H]32)CCCCC1 241287517 LMCPEQHKVDCBRY-ZSHCYNCHSA-N 293.451 3.526 0 50 CHAA CC(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1C 48887836 QQBWEFFOMOLSIR-UHFFFAOYSA-N 296.370 3.525 0 50 CHAA CCN(Cc1coc(C(C)C)n1)Cc1ccc(C)o1 220255534 TXXLEPDDFSIMPD-UHFFFAOYSA-N 262.353 3.722 0 50 CHAA CCc1nn(C)cc1-c1cccc([C@H](C)N2CCCC2)c1 426407710 VTDIXGMAJSMPCP-AWEZNQCLSA-N 283.419 3.806 0 50 CHAA COc1cc(F)c(C(C)C)cc1I 91692058 ZGDIITXZQPZANU-UHFFFAOYSA-N 294.107 3.562 0 50 CHAA O=Cc1c(Cl)cc(OCC(F)(F)F)cc1Cl 575442441 QSSPFOHQLORVSV-UHFFFAOYSA-N 273.037 3.747 0 50 CHAA CN(CC[C@H]1CC1(F)F)Cc1cc(-c2ccccc2)n[nH]1 670446662 ZEKCGUJIDQIRQC-ZDUSSCGKSA-N 291.345 3.554 0 50 CHAA c1ccc(CC2(N[C@@H]3CCN(c4ccccc4)C3)CC2)cc1 681398323 HOTVZUPAHUKLAN-GOSISDBHSA-N 292.426 3.630 0 50 CHAA CC(C)c1nsc(NCc2ccc(-c3cnc[nH]3)cc2)n1 871073778 SRBIRXWAMQAUEI-UHFFFAOYSA-N 299.403 3.664 0 50 CHAA C[C@@H](CCNCCOc1ccccc1F)c1ccccc1 952873224 XKPPNJMTEJRIJB-HNNXBMFYSA-N 287.378 3.988 0 50 CHAA COc1ccc(C(=O)Nc2c(C)cccc2C)cc1C 13945951 KJTASSILKGXUCL-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA CCC(C)(C)C(=O)Nc1cccc(Br)c1 30672 VQUYFATVWVWFBC-UHFFFAOYSA-N 270.170 3.824 0 50 CHAA CCc1nc(NC(=O)C[C@@H]2CCO[C@H](CC)C2)sc1C 330787909 PVMYJXFRAUUZMO-VXGBXAGGSA-N 296.436 3.548 0 50 CHAA C[C@@H](C(=O)Nc1cccc(C(F)F)c1)C1CCOCC1 127440640 SAXPIEQXRHTTTJ-SNVBAGLBSA-N 283.318 3.625 0 50 CHAA COc1cccc(CNc2cc(C)cc(C)c2)c1OC 263023 WTSZGHZZKKIMKM-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA CC(C)(C)[C@H](Cn1ccnc1)NCc1ccc(Cl)s1 37156078 IMUDOTGJWJGXFC-LBPRGKRZSA-N 297.855 3.803 0 50 CHAA Cc1ccc([C@H]2SCC(=O)N2c2ccccc2)cc1 83423 CJWNCGFQSIAFQW-MRXNPFEDSA-N 269.369 3.774 0 50 CHAA Cc1cc(C)cc(NC(=O)c2cc3ccccc3oc2=O)c1 130248 VEEVYXMEZKHMDL-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA O=C(CCN1CC[C@H](c2ccccc2)C1)c1cccs1 177670 PNZHYJLPSXGIOW-HNNXBMFYSA-N 285.412 3.810 0 50 CHAA aggregator C[C@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1 305994 SJZCIEKWBVCEMZ-LBPRGKRZSA-N 266.296 3.933 0 50 CHAA biogenic CCc1ccc(-c2nc(Cc3ccc(OC)cc3)no2)cc1 331227 OPVNQSFRLJBRBZ-UHFFFAOYSA-N 294.354 3.898 0 50 CHAA CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1 364676 APNCWHXCVGEBGZ-CQSZACIVSA-N 297.354 3.604 0 50 CHAA CC[C@@H]1CCCCN1C(=O)C[C@@H](C)c1ccccc1 2743536 HWWOCLKKOZDATO-GDBMZVCRSA-N 259.393 3.971 0 50 CHAA Cc1cc(NC(=O)c2c(Cl)cccc2Cl)no1 2752764 ITLUYCSHGCBQTH-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA CCN(CC)CCCOc1ccc2ccccc2c1 2885624 XQFHNEWLAJCYOT-UHFFFAOYSA-N 257.377 3.951 0 50 CHAA Clc1ccc(C2=NN(c3ccccc3)CC2)cc1 4016629 GKZCWFUPZLSXQG-UHFFFAOYSA-N 256.736 3.954 0 50 CHAA Cc1ccc(O[C@H](C)c2nc(-c3ccccn3)no2)cc1 4433158 IKDYDMLZXGMIKY-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA O=C(Nc1ccccc1)Oc1cccc2cccnc12 4802997 PBDIJXYBHFECQC-UHFFFAOYSA-N 264.284 3.846 0 50 CHAA CCCCc1ccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 6700264 GYPNOFJFBVLZBB-ZIAGYGMSSA-N 290.407 3.670 0 50 CHAA COc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1 12138109 IFWBSERHHCGPPJ-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA Oc1ccnc2cc(OCc3ccccc3)ccc12 16124982 KWQRHYWEGFFXKV-UHFFFAOYSA-N 251.285 3.519 0 50 CHAA Cc1ccc(Nc2ncc3c(n2)C[C@@H](C)CC3=O)cc1C 19957348 BVCITABAYKSHIA-SNVBAGLBSA-N 281.359 3.602 0 50 CHAA Cc1nc(-c2cccc([C@H](C)N3CCCC3)c2)c[nH]1 65387960 KFQWMXSEPHNTBU-LBPRGKRZSA-N 255.365 3.542 0 50 CHAA O=C(Nc1cccnc1-c1cccc(Cl)c1F)C1CC1 67880726 YIXVURZKRWWGNH-UHFFFAOYSA-N 290.725 3.890 0 50 CHAA Cc1ccc(Br)c(Br)c1F 75903189 QMPOXKVBXGQXOR-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 145285778 YSNJGSWONCSSCO-CYBMUJFWSA-N 287.363 3.635 0 50 CHAA Brc1csc(-c2cccc3c2OCCC3)n1 163186833 BIRWLOZHKYYLAC-UHFFFAOYSA-N 296.189 3.898 0 50 CHAA in-vitro C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1 176644923 YDGXKTSYDWXTCZ-WFASDCNBSA-N 296.370 3.570 0 50 CHAA Cc1cnc(CNc2cccc3c2CN([C@@H](C)C(C)C)C3)o1 178007315 FJQWHMSMOAXZTR-AWEZNQCLSA-N 299.418 3.955 0 50 CHAA CC(C)N(CC1CCC1)C(=O)c1ccnc2ccccc12 195129622 HAMPTNJVOFLHQB-UHFFFAOYSA-N 282.387 3.886 0 50 CHAA Cc1ccc(-n2ncc(-c3ccc(F)cc3)c2N)cc1 215852164 UGGMVMWINSNQOF-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA in-vitro CC[C@H](O)CCNCc1ccc(-c2cccc(F)c2C)o1 225477701 LRGUXUCOHWGOIH-ZDUSSCGKSA-N 291.366 3.645 0 50 CHAA CCC[C@H](NC(=O)CC[C@@H]1CC[C@@H](C)O1)c1ccccc1 246784044 SUYFUXMTPQJNAR-PVAVHDDUSA-N 289.419 3.992 0 50 CHAA O=C(NCCC[C@@H]1CCOC1)Nc1ccccc1C1CC1 299780645 CCPFMSCUHOCRLB-CYBMUJFWSA-N 288.391 3.502 0 50 CHAA Fc1ccc2c(c1)[C@@H](NCc1cnc(C3CC3)nc1)CCC2 459531525 QGWROPCZKPCQTE-KRWDZBQOSA-N 297.377 3.660 0 50 CHAA O=[S@](O)c1ccc(Oc2ccccc2Cl)cc1 675059365 GVRCWFCVKFUPJV-UHFFFAOYSA-N 268.721 3.713 0 50 CHAA c1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cc1 1239466466 CQIQDRQXDXHYTR-UHFFFAOYSA-N 290.366 3.738 0 50 CHAA CCC(=O)NCc1ccccc1-c1ccc(C)c(F)c1 1506404954 GXQMXUXPIVKOOL-UHFFFAOYSA-N 271.335 3.827 0 50 CHAA C[C@@H](C(=O)Nc1nnc(CC2CCCC2)o1)C1CCCC1 1875349802 NGFVTZUMEMKQOO-LLVKDONJSA-N 291.395 3.567 0 50 CHAA CC(C)C[N@@]1C[C@@H]1COc1cccc2c1CCC(C)(C)O2 1875379788 WUCJLRJNOZEQSZ-KUHUBIRLSA-N 289.419 3.509 0 50 CHAA Cc1ccccc1CN1CCC(N2CCCCCC2)CC1 316599 VMDLIFRQLWRGLP-UHFFFAOYSA-N 286.463 3.835 0 50 CHAA CCc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C 365102 GXRKOWLYCZBSOB-AWEZNQCLSA-N 283.371 3.963 0 50 CHAA COc1ccccc1NC(=O)O[C@@H]1CCCC[C@@H]1C 396513 NAPJGNIEIAQPDH-WCQYABFASA-N 263.337 3.822 0 50 CHAA C[C@H](CC(=O)NCCc1cccc(F)c1)c1ccccc1 405556 VOACFHVCTRYKCB-CQSZACIVSA-N 285.362 3.678 0 50 CHAA Cc1ccccc1C(=O)N[C@H](C)CCc1ccccc1 406456 FDGTVZWTGMUYFL-OAHLLOKOSA-N 267.372 3.746 0 50 CHAA COc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1 859435 ZZJGTLJERDOEQV-UHFFFAOYSA-N 296.370 3.548 0 50 CHAA CCCCCn1c2c(c(=N)c3ccccc31)CCC2 1773559 NUUYLSYEZFKFHN-UHFFFAOYSA-N 254.377 3.800 0 50 CHAA biogenic CN(Cc1ccco1)C(=O)Nc1ccccc1C(F)(F)F 3091237 HINDNUQXZPSUPD-UHFFFAOYSA-N 298.264 3.962 0 50 CHAA Brc1ccc([C@@H]2CCCCCN2)s1 3735156 DMXPSTCDCSLGCP-QMMMGPOBSA-N 260.200 3.715 0 50 CHAA in-vitro CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 4006633 QUXPFBZULIGLQK-UHFFFAOYSA-N 276.405 3.569 0 50 CHAA Cc1ccc(OCCN2CCCCC2)c(Br)c1 4845216 UOOLBVKZAMKPTA-UHFFFAOYSA-N 298.224 3.622 0 50 CHAA CC(C)c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 5413910 CCYFHZVZJDVQRA-KGLIPLIRSA-N 289.375 3.640 0 50 CHAA Cc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1C 5721793 WGSCKEBSIIZIMG-UHFFFAOYSA-N 288.401 3.577 0 50 CHAA CC[C@@H](C)N(C(=O)NC1CCCCC1)[C@H](C)CC 6728776 RUPGADVRMVHYCL-CHWSQXEVSA-N 254.418 3.928 0 50 CHAA S=c1[nH]nc(-c2ccccc2-n2cccc2)n1C1CC1 8435873 AWNOWWWCTSSNCQ-UHFFFAOYSA-N 282.372 3.733 0 50 CHAA Cc1ccc(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18044105 FOKGSTRHETVAOS-OKILXGFUSA-N 277.433 3.592 0 50 CHAA Cc1ccc(-c2nc3ccc(C)cn3c2CN(C)C)cc1 22011912 ZKSRNGXLVCJQCC-UHFFFAOYSA-N 279.387 3.680 0 50 CHAA in-vitro Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(F)cc1F 22204740 RSJXFPVCFSEOMI-KRWDZBQOSA-N 298.336 3.990 0 50 CHAA CCCC(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1 67640897 QPYZVCYJDLPECS-UHFFFAOYSA-N 294.354 3.586 0 50 CHAA CC1(C)CCC[C@@H](NCCC(=O)Nc2ccccc2F)C1 67674197 UETFRUNEOYNLAD-CYBMUJFWSA-N 292.398 3.713 0 50 CHAA CCn1ccc2ccc(CN3CC(c4ccncc4)C3)cc21 72122526 TUCFFYUVSBZEDS-UHFFFAOYSA-N 291.398 3.656 0 50 CHAA CC[C@@H](Nc1ccc2cc[nH]c2n1)c1cc(C)ccn1 72146333 OSUFVGGFOGVEAT-CYBMUJFWSA-N 266.348 3.830 0 50 CHAA O=C1[C@@H]2CC[C@@H](C2)N1Cc1c(Cl)cccc1Cl 95523834 BVDZWWFIYNCXII-BDAKNGLRSA-N 270.159 3.504 0 50 CHAA N[C@H]1CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1 118275845 SXCIGPQHVCQIFJ-PMACEKPBSA-N 294.442 3.959 0 50 CHAA C[C@H](N[C@H]1C[C@@H](C)N(C2CC2)C1)c1cc2c(s1)CCC2 166286363 COGVIGNXRLVBQL-DYEKYZERSA-N 290.476 3.513 0 50 CHAA C[C@H](NC(=O)Nc1ccc2c(cnn2C)c1)C1=CCCCC1 299789455 XSBJSTCJQRBWJI-LBPRGKRZSA-N 298.390 3.584 0 50 CHAA CCn1ccc(CN[C@H](C)CC(C)(C)c2ccccc2)n1 414214441 WFKUQSYKGDPTCB-OAHLLOKOSA-N 285.435 3.749 0 50 CHAA O=C(NC1CC1)c1ccc(-c2ccc3[nH]ccc3c2)s1 426470602 KPPWUOXPXBLZDO-UHFFFAOYSA-N 282.368 3.789 0 50 CHAA COc1ccc(COc2cc(C=O)ccc2Cl)cc1 585662134 IBSHFACJTJOJMI-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA CC1(C)C[C@]1(CNCc1ccccn1)c1ccccc1 663365023 DMQLQKKIJPXZBW-SFHVURJKSA-N 266.388 3.539 0 50 CHAA CCOc1ccc(CN2C[C@H]3CC[C@H]2C3)cc1Cl 823383207 CYQCXIYTZIVMJK-AAEUAGOBSA-N 265.784 3.723 0 50 CHAA CCc1ccc2ccccc2c1CN[C@H](C)c1nc(C)no1 1333328459 KBVXNUUPJBYLCI-GFCCVEGCSA-N 295.386 3.944 0 50 CHAA CCC(CC)n1ccc(C(=O)NC2(CC(C)(C)C)CC2)n1 1875356659 OZVNVQQWXKZMQJ-UHFFFAOYSA-N 291.439 3.943 0 50 CHAA Cc1ccncc1CN(C)C(=O)c1cccc2sccc12 1875358823 KWQWMWNDJYWXAK-UHFFFAOYSA-N 296.395 3.877 0 50 CHAA Cc1ccc2ccccc2c1-c1cncc(CCO)c1 2325821496 UAXPZRABWBWEON-UHFFFAOYSA-N 263.340 3.745 0 50 CHAA O=C(Oc1cccc2ncccc12)c1ccccc1F 55196 WZEZDDJKYOQYEB-UHFFFAOYSA-N 267.259 3.593 0 50 CHAA CC(=O)c1sc(-c2ccc(Cl)cc2)nc1C 84289 XMWJEFHMMZUNES-UHFFFAOYSA-N 251.738 3.975 0 50 CHAA in-vitro Cc1ccc(-c2cc3nc(C)c(Cl)c(C)n3n2)cc1 272695 ZNYHBCRQCNEKPL-UHFFFAOYSA-N 271.751 3.975 0 50 CHAA CSc1cccc(NC(=O)Cc2cccs2)c1 363722 CSTJCWHGYKZRBX-UHFFFAOYSA-N 263.387 3.651 0 50 CHAA CCc1ccc(NC(=O)[C@H](OC)c2ccccc2)cc1 472808 VCSXWNGBEGECQP-MRXNPFEDSA-N 269.344 3.575 0 50 CHAA O=C1S/C(=C\c2ccco2)C(=O)N1Cc1ccccc1 1210105 IBPJBGKBHKKTNI-LCYFTJDESA-N 285.324 3.516 0 50 CHAA CC(=O)Nc1cc(C(=O)Nc2ccc(C)cc2C)ccc1C 1609901 FGGAUGYZLDKIGQ-UHFFFAOYSA-N 296.370 3.823 0 50 CHAA CC(=O)O[C@H](c1ccccc1)C(Cl)(Cl)Cl 2041207 JKRWZLOCPLZZEI-SECBINFHSA-N 267.539 3.661 0 50 CHAA biogenic CC(C)(C)c1ccccc1OCCCN1CCCC1 2496981 OXMKDKAZQWSJHS-UHFFFAOYSA-N 261.409 3.849 0 50 CHAA COc1ccc(NC(=O)Cc2ccccc2Cl)cc1 2807529 MLCWTPFUKNCIRL-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA CC(=O)c1cccc(OCCCCN2CCC[C@@H](C)C2)c1 4841426 JDBJDACDKSYXJK-OAHLLOKOSA-N 289.419 3.780 0 50 CHAA CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OC 8324727 SIHDTZGLXNRBNZ-CQSZACIVSA-N 285.387 3.945 0 50 CHAA CC(C)(C)c1nnc(NC(=O)c2cccc(Cl)c2)s1 9166363 HPBZUPGYTSVHNK-UHFFFAOYSA-N 295.795 3.741 0 50 CHAA O=C(c1cccs1)N1CCO[C@H](CC2CCCCC2)C1 11879632 JFUCUBBAVJNTBX-CQSZACIVSA-N 293.432 3.560 0 50 CHAA Cc1ccc(SCCC(=O)NC2CCCCC2)cc1 16276274 NHEOCNNUOFVQGJ-UHFFFAOYSA-N 277.433 3.926 0 50 CHAA Cc1nc([C@H](C)Nc2ncnc3sccc23)cs1 32587129 FEDAPWAGAZCVIK-ZETCQYMHSA-N 276.390 3.629 0 50 CHAA CO[C@H](Cn1ccnc1C1CCCC1)c1cccs1 71738570 BGANPSYTUNOXSU-CYBMUJFWSA-N 276.405 3.990 0 50 CHAA O=C(Nc1cccc(-c2ccn[nH]2)c1)N1CCCCCCC1 95523958 FXHGTESFAGWGRW-UHFFFAOYSA-N 298.390 3.875 0 50 CHAA O=C(CC(=O)C(F)(F)F)c1cccc2ccccc12 100316395 UYQMAGRFYJIJOQ-UHFFFAOYSA-N 266.218 3.544 0 50 CHAA C[C@H](CCN1CCC[C@H](c2cn[nH]c2)C1)c1ccccc1 170607045 SSIIDAABHMNGBG-WBVHZDCISA-N 283.419 3.783 0 50 CHAA Cc1ccccc1[C@@H](C)Nc1cccc2c1OCCO2 178020662 WZEZGMUZOZCTLP-CYBMUJFWSA-N 269.344 3.939 0 50 CHAA CSc1ccccc1-c1nccc(NC(C)C)n1 215389503 YDAMWANRBHLDJV-UHFFFAOYSA-N 259.378 3.686 0 50 CHAA CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2nccn2C2CC2)C1 252481451 CMKKXGMOSWKVLF-RHSMWYFYSA-N 273.424 3.619 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)Nc1cccnc1Cl 299781211 TUVDQMFMWMHPGJ-NSHDSACASA-N 279.771 3.698 0 50 CHAA Fc1cc(-c2noc(C3CCC3)n2)ccc1Cl 725273668 TYLSTECAQSZRKH-UHFFFAOYSA-N 252.676 3.797 0 50 CHAA c1sc(C2CC2)nc1CNc1nnc(C2CCCC2)o1 905424715 FBQTWRVIEIYQCK-UHFFFAOYSA-N 290.392 3.673 0 50 CHAA CC(C)C(=O)O[C@@H](c1nc2ccccc2o1)C(F)(F)F 916652729 FNXSGACNZQGSEC-JTQLQIEISA-N 287.237 3.630 0 50 CHAA CCSc1ccccc1NC(=O)[C@@H]1CC12CCC2 952970290 KHYROLRWTLSCKD-NSHDSACASA-N 261.390 3.927 0 50 CHAA COc1cccc(C)c1C(=O)N[C@@H](C)c1ccsc1 952980070 XGVPOLDFPGDPNR-NSHDSACASA-N 275.373 3.556 0 50 CHAA c1ccc(CCN2CC[C@H](Cc3ccccc3)C2)cc1 1201602796 BXTHSVLAMOIMDH-LJQANCHMSA-N 265.400 3.794 0 50 CHAA Fc1cccc(Cl)c1CC1CN(Cc2ccccn2)C1 1261297465 BIIPDZDYMQZOLD-UHFFFAOYSA-N 290.769 3.549 0 50 CHAA c1cn(-c2ccc(-c3nccn3C3(C4CC4)CC3)cc2)cn1 1857672007 DEQMPVBXXHSMFG-UHFFFAOYSA-N 290.370 3.635 0 50 CHAA Cc1ccc(C(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1 309382 BCCSFCSFNVXCPP-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA Cc1cc(C)c(OCC(=O)Nc2ccccc2)c(Cl)c1 373644 YYBSFHBSCSYSHG-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1ccccc1NC(=O)N(C)Cc1ccccc1 396789 XRFIXTDQQCTUDM-UHFFFAOYSA-N 254.333 3.659 0 50 CHAA COc1ccc(C=O)cc1OCc1ccc(Cl)cc1 445738 YAOBGNSGZATOPE-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro CC[C@H]1CCCCN1C(=O)/C=C/c1ccc(C)cc1 473673 CSGPUENQXKZFLV-PCUGXKRQSA-N 257.377 3.799 0 50 CHAA O=C(/C=C/c1cccc(Cl)c1)NCCc1ccccc1 476009 VNQOZSHKQFHLPY-MDZDMXLPSA-N 285.774 3.712 0 50 CHAA OC1CCC(NC2CCC(c3ccccc3)CC2)CC1 757733 CBHUEDBCJODDTA-UHFFFAOYSA-N 273.420 3.606 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)c1ccco1 1053615 RTXHFEJARSPQTM-UHFFFAOYSA-N 273.332 3.838 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1C 1056363 OKZJINDFQNUWPO-ZDUSSCGKSA-N 297.354 3.523 0 50 CHAA OC(c1ccc2ncccc2c1)(C(F)(F)F)C(F)(F)F 1421835 WLKXUEBKRPIGDY-UHFFFAOYSA-N 295.182 3.547 0 50 CHAA CCOC(=O)c1c(-c2ccccc2Cl)csc1N 2387690 DDLXYLVCBHLQAW-UHFFFAOYSA-N 281.764 3.827 0 50 CHAA in-vitro Cc1onc(-c2ccccc2)c1C(=O)NCc1cccs1 2749831 ZHFORBKBSFMFLR-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA Cc1ccccc1SCCNC(=O)CCc1ccccc1 2863044 GEEKCRXLZSSGSD-UHFFFAOYSA-N 299.439 3.836 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)NC1CCCCCCC1 4700900 HBDAXRJUCIFMBC-CQSZACIVSA-N 275.392 3.683 0 50 CHAA Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)c(C)c1 4863830 SEZJTXHVFMJNKG-UHFFFAOYSA-N 282.368 3.665 0 50 CHAA COc1ccc(NC(=O)Nc2cccc(F)c2)c(C)c1 6700344 LQHNEIUDIIWENT-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA CC[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 6726942 UDMCWVFWCDKYMN-INIZCTEOSA-N 269.344 3.576 0 50 CHAA O=C(c1cccnc1)N1CCC[C@@H](CCc2ccccc2)C1 15063467 QIKUUMUFFJPYSC-KRWDZBQOSA-N 294.398 3.567 0 50 CHAA CCn1c2ccccc2c2cc(CN3CCOCC3)ccc21 19524269 YWOGDWYFZJSAOB-UHFFFAOYSA-N 294.398 3.647 0 50 CHAA Cc1ccc([C@@H]2CC(=O)Nc3cc(O)ccc32)c(C)c1F 65431398 KKRMVPKTYCIMEX-AWEZNQCLSA-N 285.318 3.622 0 50 CHAA Cc1ccccc1[C@@H](CC(C)C)NC(=O)Nc1cccnn1 152053276 RGTKLKBNELJCRP-OAHLLOKOSA-N 298.390 3.694 0 50 CHAA CC(C)C[C@@H](NCCc1ccccc1O)c1ccccn1 154921757 GPTRCIPXPCDRTF-QGZVFWFLSA-N 284.403 3.707 0 50 CHAA CCOP(=O)(OCC)C(F)(F)[Si](C)(C)C 170013526 AUYUSSHVQGGCCS-UHFFFAOYSA-N 260.293 3.723 0 50 CHAA C[C@H]1Cc2ccccc2CN1CCCC(=O)OC(C)(C)C 225519156 AFYLARMYIVYNDO-AWEZNQCLSA-N 289.419 3.555 0 50 CHAA CC[S@](=O)[C@@H]1CCCC[C@@H]1N[C@H]1CCC[C@@H](C2CC2)C1 253396528 YLMHAMAONCKVHM-DYWWHBPLSA-N 297.508 3.625 0 50 CHAA CC[C@@H](c1cccc(OC)c1)N(C)Cc1cccn1C 585084699 VKNGCMNYLIMRHY-KRWDZBQOSA-N 272.392 3.617 0 50 CHAA FC(F)(F)c1csc(N2CCNc3ccccc3C2)n1 676307094 QSPKDQQLKKKDAK-UHFFFAOYSA-N 299.321 3.594 0 50 CHAA FC(F)(F)[C@H]1CCC[C@@H](c2nnc(-c3cccnc3)o2)C1 1117195355 SELSOOSOFGJYLO-KOLCDFICSA-N 297.280 3.968 0 50 CHAA COc1nc(NCc2ccc(C(C)(C)C)cc2)ncc1F 1772707381 RZIWOPKKVUBQJP-UHFFFAOYSA-N 289.354 3.534 0 50 CHAA CCCN1CCC[C@@H](n2ccnc2C2CCCCC2)C1 1857676963 NKRZYQOVKVUCGH-MRXNPFEDSA-N 275.440 3.978 0 50 CHAA c1ccc(C[C@H]2COC(c3nccc4ccccc34)=N2)cc1 1857775570 XZIVMSMUJWFAHH-INIZCTEOSA-N 288.350 3.623 0 50 CHAA c1cncc(-c2ccc(OCC3=NO[C@@H]4CCC[C@H]34)cc2)c1 2325793354 QPFNIEREHNDUGU-SJLPKXTDSA-N 294.354 3.682 0 50 CHAA FC(F)(F)Cn1ncc(N[C@H]2C[C@H]3CC[C@H]2C3)c1C1CC1 2325827466 HAKJDUAGCCZTQV-DLOVCJGASA-N 299.340 3.923 0 50 CHAA O=C(Nc1ccc2ccccc2c1)N1CCCCC1 50946 ANNDKQIHRHARNM-UHFFFAOYSA-N 254.333 3.858 0 50 CHAA Cc1ccc(NC(=O)c2ccc(Br)o2)c(C)c1 229664 LZUPEUVKGWLJGZ-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA COc1ccccc1C(=O)Nc1cccc2c1CCCC2 299268 IYOPGZDDMVLVFM-UHFFFAOYSA-N 281.355 3.826 0 50 CHAA O[C@@H](c1ccccc1)[C@@H](c1ccccc1)c1ccccn1 397399 SDKXHBTUGXKPRG-OALUTQOASA-N 275.351 3.947 0 50 CHAA O=C(C[C@@H](c1ccccc1)c1ccco1)N1CCCCC1 547463 SSKDKRHXRZLDMY-INIZCTEOSA-N 283.371 3.814 0 50 CHAA O=C(c1csc2c1CCCC2)N1CCc2ccccc2C1 1054843 VEQOQUPXLWKBGE-UHFFFAOYSA-N 297.423 3.825 0 50 CHAA COc1ccc(C(=O)c2c(C)[nH]c3ccccc23)cc1 2512946 QZVJIIKWCINHPD-UHFFFAOYSA-N 265.312 3.716 0 50 CHAA in-vitro O=C(/C=C/c1cccc(F)c1)Nc1ccc(F)cc1F 3360087 UUNLQHNWZIWNTK-QPJJXVBHSA-N 277.245 3.756 0 50 CHAA O=C(Cc1ccc(Cl)c(Cl)c1)NCc1ccccc1 3480536 OMGWJHKVUKVVFG-UHFFFAOYSA-N 294.181 3.852 0 50 CHAA F[C@H](c1nc2ccc(Cl)cc2[nH]1)C(F)(F)F 3832453 AOMNWTOCPWGKKB-SSDOTTSWSA-N 252.598 3.789 0 50 CHAA O=C(O)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 4020017 APRRQXIRIJHKOQ-UHFFFAOYSA-N 299.370 3.540 0 50 CHAA Cc1cccc(C)c1NC(=O)Cc1cccc(F)c1 4870013 SIZSHHXXOJCFLI-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA Cc1cc(NC(=O)Nc2cccc(Cl)c2Cl)no1 6741025 RVLVSIHNJYYARZ-UHFFFAOYSA-N 286.118 3.934 0 50 CHAA CCOC(=O)[C@H](C)Sc1cc(C)c2ccccc2n1 11907505 MEVUYLLILBWWHK-NSHDSACASA-N 275.373 3.587 0 50 CHAA COc1ccc(-c2cc(-c3cc(C)ccc3O)n[nH]2)cc1 13126799 FAXASVFSGHQOHP-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA CC(C)=CC(=O)N1CCC[C@H](Nc2ccc(C)c(C)c2)C1 15068438 VFPQTHWJZXTJFU-KRWDZBQOSA-N 286.419 3.673 0 50 CHAA O=C(O)Cc1csc(-c2cccc(Cl)c2Cl)n1 36893235 UZKQYIRJKQFPBU-UHFFFAOYSA-N 288.155 3.744 0 50 CHAA Fc1ccc(F)c2c(Br)c(Cl)cnc12 41702022 UISSAMSFPLEPEJ-UHFFFAOYSA-N 278.483 3.929 0 50 CHAA in-vitro Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(C)c2)on1 47322519 YWVZICIUBAONAG-HNNXBMFYSA-N 299.374 3.969 0 50 CHAA CC[C@H](C)OC(=O)[C@@H](c1ccccc1)N1CCCCC1 96026432 FYYRMJGKJDIYFC-GOEBONIOSA-N 275.392 3.555 0 50 CHAA O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCNCC1 195529655 ZWFKVBRILCYCRO-UHFFFAOYSA-N 294.354 3.524 0 50 CHAA CC(C)(CO)[C@@H](NCc1cccs1)c1ccccc1 225636666 QPAFHUKNSBRVDX-HNNXBMFYSA-N 275.417 3.598 0 50 CHAA C[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@H]4[C@@H]1[C@@H]1CC4=C6[C@]6(C)[C@@H]5[C@H]3[C@H]3[C@H]6[C@H]4[C@@H]1[C@H]32 257358584 VFOMBYVRTNSIGK-LVOKVMOOSA-N 288.434 3.839 0 50 CHAA Cc1cc(NC(=O)N[C@@H](C)c2ccc(C)s2)sn1 749242220 UONCLUHHTSVRQL-VIFPVBQESA-N 281.406 3.704 0 50 CHAA CC(C)Cc1noc([C@H]2CC(C)(C)Oc3ccccc32)n1 904413530 VAMNLVYFKCZUQD-ZDUSSCGKSA-N 286.375 3.961 0 50 CHAA c1ccc(CN(CCCn2ccnc2)C2CCCCC2)nc1 1506395902 BCJAOIRAKCINKV-UHFFFAOYSA-N 298.434 3.503 0 50 CHAA CC[C@H]1CCC[C@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1685677709 KWNDMCNYIGGDBR-ARLBYUKCSA-N 278.440 3.833 0 50 CHAA Cc1ccc2c(C)cc(N[C@@H]3CCCC[C@H]3O)nc2c1C 1704299759 SGLNUCIYORVSEE-HZPDHXFCSA-N 284.403 3.875 0 50 CHAA Cc1cnc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)o1 1875261548 YDTDNQVIBBYZRA-UHFFFAOYSA-N 290.750 3.697 0 50 CHAA Fc1cccc(-c2cnn(-c3ccncc3)c2)c1C1CC1 2325854720 RHTLKPYXUBSEGD-UHFFFAOYSA-N 279.318 3.951 0 50 CHAA CCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 38906 XNUPEBFGXBVLOU-UHFFFAOYSA-N 282.343 3.678 0 50 CHAA CCOc1ccc(Nc2nc(C)c(C(C)=O)s2)cc1 64022 SPROBMWPEYGRQV-UHFFFAOYSA-N 276.361 3.796 0 50 CHAA Cc1cc(C)n(-c2ncnc3sc4c(c23)CC[C@H](C)C4)n1 87198 UDRRUMXXVNYHDY-VIFPVBQESA-N 298.415 3.619 0 50 CHAA O=C(CSCc1ccc(F)cc1)Nc1ccc(F)cc1 148683 BGLKOAALWDRLML-UHFFFAOYSA-N 293.338 3.837 0 50 CHAA Cc1cc(C(=O)OCc2ccccc2)c2ccccc2n1 312655 BAMPGFIWPJDBER-UHFFFAOYSA-N 277.323 3.900 0 50 CHAA CC(C)(C)c1ccc(C(=O)NCCc2ccccc2)cc1 320436 BRWOQCXXKVWYTL-UHFFFAOYSA-N 281.399 3.957 0 50 CHAA O=C(O)CCOc1cc(Cl)c(Cl)cc1Cl 334858 TZMWJEKNHBCUKP-UHFFFAOYSA-N 269.511 3.500 0 50 CHAA CC(C)C(=O)Nc1c(-c2cccs2)nc2ccccn12 377169 MEADKZSLZZCQKY-UHFFFAOYSA-N 285.372 3.657 0 50 CHAA Cc1ccc2nc(-c3cccc(Cl)c3)oc(=O)c2c1 396302 PIWAGCRVYCUFQK-UHFFFAOYSA-N 271.703 3.817 0 50 CHAA O=C(COc1ccc(F)cc1)c1ccc2c(c1)CCCC2 621240 WEMUGGJZSMRSPB-UHFFFAOYSA-N 284.330 3.966 0 50 CHAA CCCCNCCOCCOc1ccccc1[C@@H](C)CC 3461420 QCAVBFUPORMZLB-INIZCTEOSA-N 293.451 3.985 0 50 CHAA CC[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@H]1O 4119588 OKNRTYWYWMOJGO-NCXUSEDFSA-N 281.399 3.849 0 50 CHAA COc1ccccc1CCNC1C2CC3CC(C2)CC1C3 4989331 FDGNHKBMZDOCJA-UHFFFAOYSA-N 285.431 3.652 0 50 CHAA Cc1cc(C)cc(C(=O)Nc2ccc(F)c(F)c2)c1 5679853 AYJCQMHRERHHNH-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA O=C(NCCSc1ccccc1)c1cc2ccccc2o1 6701705 SRYOGOMMCJQFCR-UHFFFAOYSA-N 297.379 3.955 0 50 CHAA CCc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 6725905 RCVHPWZNDHHQRE-UHFFFAOYSA-N 275.739 3.941 0 50 CHAA CC[C@H](NC(=O)Cc1ccccc1F)c1ccccc1 6731421 BSMTYHSRQVBBME-INIZCTEOSA-N 271.335 3.636 0 50 CHAA O=C(Nc1ccccc1)C1CCN(Cc2ccccc2)CC1 16606521 XSDOUTCGNPXQDF-UHFFFAOYSA-N 294.398 3.537 0 50 CHAA COCc1cccc(NC(=O)c2cc(C)ccc2C)c1 25334893 UAUTZCTWCPCWJK-UHFFFAOYSA-N 269.344 3.702 0 50 CHAA COc1ccc(Nc2nccc(-c3cccs3)n2)cc1 26653858 SYCPDJKZAZXSBK-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA O[C@@H](c1ccc(F)cc1)c1cccc(Br)c1 37465027 YBUFCLFBGOTIMD-ZDUSSCGKSA-N 281.124 3.670 0 50 CHAA in-vitro O=C(c1cccc2ccccc12)[C@H]1CCCC[C@H]1C(=O)O 71772407 IIMIUKWQEUEQOF-JKSUJKDBSA-N 282.339 3.914 0 50 CHAA CCc1nc(C)cc(Oc2ccc3c(C)cc(=O)oc3c2)n1 225815636 OIAVHMRHWJJRKL-UHFFFAOYSA-N 296.326 3.555 0 50 CHAA Cc1noc(C)c1C(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@H]1C 247247770 DOHCZYAKUJLAOO-AXAPSJFSSA-N 298.386 3.698 0 50 CHAA CC(C)C[C@H]1CCCCCN1C(=O)c1cn(C(C)C)cn1 252490961 LGJKUTSVKFMCNI-OAHLLOKOSA-N 291.439 3.895 0 50 CHAA C[C@@H](NC(=O)c1cc[nH]c1C1CCC1)C1CCCC1 345195830 IXSAQGVCKNKOCC-LLVKDONJSA-N 260.381 3.591 0 50 CHAA C[C@@H](CC(=O)O)n1cc(-c2cccc(C(F)F)c2F)cn1 630572991 AVEGGHZWSYIVFM-QMMMGPOBSA-N 298.264 3.663 0 50 CHAA Cc1ccccc1[C@@H](NCc1cnc(C)n1C)C(C)C 657369512 ICKPOOUWVOZASS-KRWDZBQOSA-N 271.408 3.524 0 50 CHAA FC(F)c1ccc(-c2noc([C@@H]3CC=CCC3)n2)cn1 664958927 HRSYRCPLUXHYEK-SECBINFHSA-N 277.274 3.893 0 50 CHAA Cc1ccc(N(C)Cc2cc(O)ccc2Cl)cc1 1307449429 LERRNEBUPJMYFU-UHFFFAOYSA-N 261.752 3.990 0 50 CHAA Cc1ccc(C(=O)NC(C)(C)c2cc(C(F)F)on2)cc1 1615003152 GGUGLDKKRAJFFT-UHFFFAOYSA-N 294.301 3.586 0 50 CHAA Cc1cc(-c2ccc(O)c(OC(F)(F)F)c2)cc(C)n1 1772807790 ATDAGZBLZFNPRO-UHFFFAOYSA-N 283.249 3.970 0 50 CHAA c1ccc([C@H]2C[C@@H](CNCc3ccc4nc[nH]c4c3)C2)cc1 1875267466 YLNCTBIPWVRHNI-WOVMCDHWSA-N 291.398 3.846 0 50 CHAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1N 87469 AIKLQCJSBQOIDZ-UHFFFAOYSA-N 291.372 3.573 0 50 CHAA OCc1ccccc1Sc1ccc(Cl)cc1 166286 CJZVEJNGQHPDBW-UHFFFAOYSA-N 250.750 3.984 0 50 CHAA in-vitro COc1cccc(CN[C@@H]2CCCc3ccccc32)c1 263010 SXHRESMDGYRFLU-GOSISDBHSA-N 267.372 3.862 0 50 CHAA O=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 336018 NZBLQHFUUZBVFC-UHFFFAOYSA-N 253.276 3.641 0 50 CHAA in-vitro CC[C@H](NC(=O)c1ccccc1)c1ccc(C)cc1 371460 TVPRBBRYMQHNDV-INIZCTEOSA-N 253.345 3.876 0 50 CHAA O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CCCO1 1060190 WOXGUKOTQJRXDG-OAHLLOKOSA-N 299.395 3.955 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Cl)cn2)c(C)c1 1312399 VOXPBEBIDFYGSF-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA Cc1cccc(OP(=O)(O)Oc2cccc(C)c2)c1 1839760 JIHHEDIKJNYFHY-UHFFFAOYSA-N 278.244 3.862 0 50 CHAA CCN(CC)c1ccc([C@H](O)C(Cl)(Cl)Cl)o1 3109281 YBHSTHTYEZBEEF-VIFPVBQESA-N 286.586 3.529 0 50 CHAA Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 3352717 GPIBVCFNXMQNSQ-UHFFFAOYSA-N 295.294 3.722 0 50 CHAA CC(C)(C)C1(O)c2ccccc2C(=O)c2ccccc21 4800711 BTXCZHRPRINFHR-UHFFFAOYSA-N 266.340 3.513 0 50 CHAA COc1ccc(CNCc2ccccc2Cl)cc1OC 5061173 AZGDLJBCGNHODV-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA Sc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 6534199 BEDFJTQEZDYYHT-UHFFFAOYSA-N 287.775 3.876 0 50 CHAA Cc1ccccc1OCc1nc(-c2ccc(F)cc2)no1 6728714 FHITYGNJKPMLIN-UHFFFAOYSA-N 284.290 3.763 0 50 CHAA CCCc1ccc2oc(C(=O)NCc3ccon3)c(C)c2c1 12582958 RMFCMMKEHXVXEU-UHFFFAOYSA-N 298.342 3.612 0 50 CHAA COc1cccc(CNCCc2ccc(Cl)cc2)c1 19720373 ZZPGADKRRFCILJ-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA CSC[C@H](C)N1CCC(Cc2ccccc2)CC1 32517925 UTOTXZNPHJHVBW-AWEZNQCLSA-N 263.450 3.693 0 50 CHAA CCOc1ccc(Br)cc1C(F)(F)F 39566099 BGDWEDIMCBCUDB-UHFFFAOYSA-N 269.060 3.867 0 50 CHAA in-vitro Clc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 53206534 NBWOKGFVBQFLES-UHFFFAOYSA-N 286.806 3.662 0 50 CHAA CC(C)Oc1cccc(F)c1-c1ncc(Cl)cn1 67856285 KFUNIKGSCARGGD-UHFFFAOYSA-N 266.703 3.723 0 50 CHAA O=C1N=C(Nc2ccccc2)/C(=C/c2ccncc2)S1 71284207 JEGJPSBCMPAOGP-RAXLEYEMSA-N 281.340 3.800 0 50 CHAA Cc1ccccc1N(C)C(=S)Nc1ccccc1 71771111 BOHIPUQJMVATQH-UHFFFAOYSA-N 256.374 3.828 0 50 CHAA Cc1ccc(CN2CCCC[C@@H]2CCn2cccn2)s1 77357380 ZLJPRACDCYSZAQ-OAHLLOKOSA-N 289.448 3.698 0 50 CHAA CCC[C@@H](Nc1ncnc2oc(C)nc12)c1cccs1 92078899 NRHBPBOQRSSWLZ-SNVBAGLBSA-N 288.376 3.941 0 50 CHAA CC1(C)CCCN(CC(=O)NCCC2=CCCCC2)CC1 170639840 QWWXVQGWMLSSCB-UHFFFAOYSA-N 292.467 3.505 0 50 CHAA CCC[C@@H](NC(=O)CC[C@@H]1CCCCO1)c1ccccc1 171826851 SFVZRHPQVCEKTB-DLBZAZTESA-N 289.419 3.993 0 50 CHAA CC(C)c1nnc(N2CCc3[nH]c4ccccc4c3C2)s1 178769170 MFTDTRWBNORYFL-UHFFFAOYSA-N 298.415 3.706 0 50 CHAA COc1ccc(CN(C)CCC[C@H]2CCCO2)c(C)c1C 215757254 LERQOMUVWJTKLG-KRWDZBQOSA-N 291.435 3.703 0 50 CHAA CCCCC[C@H](C)NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 239439100 ZKMOMRBJRDQHJW-RRFJBIMHSA-N 295.423 3.519 0 50 CHAA Cn1nc(C2CC2)cc1-c1ccc(F)c2cnccc12 2325791841 BNTCQPGFNXKLAP-UHFFFAOYSA-N 267.307 3.652 0 50 CHAA COc1ccc(/C=C/c2ccnc3cnccc23)cc1 2325855365 UOZLEDLQJBIDDK-GORDUTHDSA-N 262.312 3.809 0 50 CHAA O=C(O)CCCN(Cc1ccccc1)Cc1ccccc1 11305 RHPOFVFYZREVEF-UHFFFAOYSA-N 283.371 3.554 0 50 CHAA in-vitro CCOc1ccc(NC(=O)/C=C/c2ccccc2)cc1 146142 RIFUMXPVIPANHG-MDWZMJQESA-N 267.328 3.737 0 50 CHAA Fc1cccc(CN2CCCC[C@H]2c2cccnc2)c1 183848 AHYWCLBRUNGTBG-KRWDZBQOSA-N 270.351 3.948 0 50 CHAA Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1C 305924 PWJDKZIZLWJIDP-UHFFFAOYSA-N 288.391 3.929 0 50 CHAA COc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1 306123 XBYKVNQVBMSVBD-UHFFFAOYSA-N 293.537 3.572 0 50 CHAA CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 364674 APNCWHXCVGEBGZ-AWEZNQCLSA-N 297.354 3.604 0 50 CHAA CCc1cccc(NC(=O)C(Cl)(Cl)Cl)c1 473917 ZZWLJNAYNLWMRQ-UHFFFAOYSA-N 266.555 3.558 0 50 CHAA O=Cc1ccc2cccc(OCc3ccccc3)c2n1 1462872 DNRDUAQLBRLDGI-UHFFFAOYSA-N 263.296 3.626 0 50 CHAA CC(C)(C)c1ccc(OCCCn2ccnc2)cc1 2494287 KBPRAAWPBQZBRZ-UHFFFAOYSA-N 258.365 3.650 0 50 CHAA Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1 2576791 ICFXYKYUOKTMKG-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA CCCCOc1ccc(NC(=O)CC2CCOCC2)cc1 2877755 PDBCOCGUKBDSMN-UHFFFAOYSA-N 291.391 3.621 0 50 CHAA CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O 3182482 YKSHSSFDOHACTC-JTQLQIEISA-N 295.688 3.880 0 50 CHAA O=C(O)c1ccc(SCc2cnc(Cl)s2)cc1 4489499 GHMOISZEIKTQDE-UHFFFAOYSA-N 285.777 3.787 0 50 CHAA CCOc1ccccc1-c1nc(-c2ccc(F)cc2)no1 6728916 OYKAOJJKOYLAEB-UHFFFAOYSA-N 284.290 3.941 0 50 CHAA CCOc1cccc(NC(=O)COc2ccc(C)c(C)c2)c1 9816735 BAZXKHMMXOFPIV-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA Cc1cccc(CNC(=O)Cc2ccc(Cl)cc2)c1 13647787 JXUZNORIHCTUDN-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA COc1ccccc1[C@@H](C)NC(=O)Nc1ccccc1 18174241 JMHMXFROCFCSAA-GFCCVEGCSA-N 270.332 3.578 0 50 CHAA CCC[C@@H](NC(=O)c1ccoc1C)c1ccccc1 19865751 MLOYOCFYKLCGJT-OAHLLOKOSA-N 257.333 3.859 0 50 CHAA Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)co1 22538144 MDWMBLKHHPJHJV-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA CN(C(=O)OC(C)(C)C)c1cccc(Br)c1 79196123 BJNPOFRPHNDRHC-UHFFFAOYSA-N 286.169 3.820 0 50 CHAA CCOC(=O)[C@@H](CC)c1ccc(Br)cc1 79230813 KHXAGVUSSBZVJS-NSHDSACASA-N 271.154 3.506 0 50 CHAA CCCCOc1cc(Br)c(Cl)cc1N 95494777 XVWMMAKMNRMPRO-UHFFFAOYSA-N 278.577 3.864 0 50 CHAA COC(=O)Cc1ccc(-c2ccc(Cl)cc2)cc1 97757369 HFSXLKIUCAUDSR-UHFFFAOYSA-N 260.720 3.723 0 50 CHAA Cc1[nH]ccc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 119346333 QFFAFQHYDPXDJX-INIZCTEOSA-N 282.387 3.589 0 50 CHAA c1ccc([C@@H]2COC(c3ccc4ccccc4n3)=N2)cc1 137034638 OIFADUQNTPUCKK-KRWDZBQOSA-N 274.323 3.753 0 50 CHAA COc1ccc(-c2cnn(-c3ccc(Cl)cc3)c2N)cc1 215852432 QSEOELGIVXPYMT-UHFFFAOYSA-N 299.761 3.784 0 50 CHAA COc1ccc(CNc2nc3c(F)cccc3o2)cc1 225591822 CACKATGOWMCJAG-UHFFFAOYSA-N 272.279 3.588 0 50 CHAA CCN(C(=O)OC(C)(C)C)c1ccc(O)c(Cl)c1 261493677 GWRFIWRLAHSEJH-UHFFFAOYSA-N 271.744 3.807 0 50 CHAA COCc1cccc(CN[C@H](C)c2ccc(Cl)cn2)c1 274933488 RISLISULCWMKRG-GFCCVEGCSA-N 290.794 3.732 0 50 CHAA C[C@H](CCc1ccsc1)NCc1nnc(C2CC2)s1 414326307 NGZXIHAKKVEQKB-SNVBAGLBSA-N 293.461 3.588 0 50 CHAA C=CC(=O)Nc1ccc(OCc2ccccc2F)cc1 1346091437 WGCIYIOJQNRZRA-UHFFFAOYSA-N 271.291 3.529 0 50 CHAA O[C@@H]1CCC[C@@]12CCCN(CCC1CCCCCC1)C2 1704297629 DETCYMIBFRHDIY-MSOLQXFVSA-N 279.468 3.974 0 50 CHAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccc(C)c(F)c1)C2 1704315812 WHWJRZXSMPHQGF-QZTJIDSGSA-N 291.410 3.915 0 50 CHAA C[C@@]12C[C@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2 1772804774 UEPGYTCTJNHMIY-NHYWBVRUSA-N 274.364 3.795 0 50 CHAA c1cc(-c2cncc3sccc23)cc(N2CCOCC2)c1 1875307599 FXGHEFJFAIRWRH-UHFFFAOYSA-N 296.395 3.800 0 50 CHAA Fc1ccc(-c2ccnnc2)cc1-c1ccncc1Cl 2325854486 GOIKJOBUSAIROP-UHFFFAOYSA-N 285.709 3.998 0 50 CHAA CCOc1ccccc1NC(=O)Nc1ccccc1 182168 BHPMTNKIJXCBEK-UHFFFAOYSA-N 256.305 3.729 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1O 254584 XWZCOIHEGFREJR-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA CCOc1cccc(C(=O)Nc2ccccc2C)c1 303468 KIJNCMREJYYBHM-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CC(C)CNC(=O)Nc1cccc(Cl)c1Cl 396899 PDKDQJUFTIQQRA-UHFFFAOYSA-N 261.152 3.771 0 50 CHAA Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1C 442733 YHCXRZZYMPUYTC-UHFFFAOYSA-N 294.310 3.749 0 50 CHAA c1ccc(CNc2ncnc3sc4c(c23)CCCC4)nc1 534796 MCZNIZDDKVTRCX-UHFFFAOYSA-N 296.399 3.577 0 50 CHAA COc1ccccc1NC(=S)Nc1cccc(C)c1 618797 UOTAEGCFOXVOJS-UHFFFAOYSA-N 272.373 3.813 0 50 CHAA CCc1ccc(-c2nc3ccccc3c(C(N)=O)c2C)cc1 1074090 XYEYVAHYSMKYLU-UHFFFAOYSA-N 290.366 3.872 0 50 CHAA CC(C)CC[C@@H](C(=O)O)[C@@H](C)CC(=O)NC1CCCCC1 2250489 BLHDTATYKOMPBW-DZGCQCFKSA-N 297.439 3.599 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCCCCC2)ccc1Cl 4841634 NRBARURONWEDSX-CYBMUJFWSA-N 295.810 3.818 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1 9230795 XCZSDIADGRJQOI-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1 12380893 PGKHRNMRMGKOHG-LLVKDONJSA-N 297.383 3.682 0 50 CHAA COc1ccc(-c2nc3c([nH]2)c(C)nn3C(C)C)c(C)c1C 19146057 LKERXTVXHFUFFK-UHFFFAOYSA-N 298.390 3.941 0 50 CHAA O=C(O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 32265885 DYUJVGCEPFDDFC-UHFFFAOYSA-N 299.713 3.547 0 50 CHAA OCc1cc2ccccc2nc1-c1cccc2cccnc12 97413271 FGKLEMXMDADBEZ-UHFFFAOYSA-N 286.334 3.942 0 50 CHAA C[C@@H](O)c1cccc(-c2ccccc2C(F)(F)F)n1 97638093 YPMFEEAOYDEJBG-SECBINFHSA-N 267.250 3.821 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)[C@H]1C[C@H]2CC[C@H]1C2 101565686 DUTDNCVTPKVCGV-QXEWZRGKSA-N 267.731 3.854 0 50 CHAA O=C(Cc1ccc2c(c1)CCC2)Nc1ccc2cc[nH]c2c1 194850732 VJUTZGXMKWLGRA-UHFFFAOYSA-N 290.366 3.838 0 50 CHAA Cc1ccc([C@H](C)CCN(C)Cc2csc(C)n2)o1 215067387 OALXCTMFFHGALP-LLVKDONJSA-N 278.421 3.979 0 50 CHAA Cn1cc(-c2nc(C3CCC(F)(F)CC3)cs2)cn1 277153220 AYGCXHXSPNDCAN-UHFFFAOYSA-N 283.347 3.837 0 50 CHAA Cc1cnccc1-c1nc(CC2(C)CCCC2)no1 289118465 MCKNXINURPTRIT-UHFFFAOYSA-N 257.337 3.563 0 50 CHAA CO[C@@H](c1nc(-c2cc3cc(C)ccc3o2)no1)C1CC1 289255595 QHSPSMHDMMJWKD-CQSZACIVSA-N 284.315 3.889 0 50 CHAA CCn1c(S[C@H]2CC[C@@H](C)C2)nnc1-c1cccnc1 292643736 LTCNFPOJJGRQQS-YPMHNXCESA-N 288.420 3.641 0 50 CHAA COCc1csc(Nc2cccc3ncccc23)n1 357247679 KGNDRMUDBVUTPT-UHFFFAOYSA-N 271.345 3.581 0 50 CHAA c1cncc([C@@H](Nc2nc3ccccc3o2)C2CC2)c1 408513654 FHVIRFFQQYUROV-HNNXBMFYSA-N 265.316 3.786 0 50 CHAA COc1cccc2c(N3CCC[C@@H]4C[C@H]43)cc(C)nc12 672322859 POXJEVYXCTTZOV-TZMCWYRMSA-N 268.360 3.541 0 50 CHAA Cc1cnccc1C(=O)N[C@H](CC(C)(C)C)c1cccnc1 828193973 WQURPXLONZKDBC-MRXNPFEDSA-N 297.402 3.692 0 50 CHAA c1ccc(-c2cccc(OC[C@@H]3C[C@]34CCOC4)c2)nc1 902584877 RLGLUXIOZMEOFV-YJBOKZPZSA-N 281.355 3.554 0 50 CHAA Cc1ccccc1CNc1nc(Cl)nc2[nH]ccc12 1153636759 LFDXLOQSCICNTF-UHFFFAOYSA-N 272.739 3.532 0 50 CHAA Cn1cc2cc(-c3cncc4sccc34)cc(F)c2n1 2325854599 MBYPFEMKBSAVFX-UHFFFAOYSA-N 283.331 3.989 0 50 CHAA Cc1ccc(NC(=O)OC(C)C)cc1NC(=O)OC(C)C 127704 SRHAONPLNDTLMO-UHFFFAOYSA-N 294.351 3.909 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2ccc(C)cc2)cc1OC 450980 FJFGWPLIVWWMJK-ZDUSSCGKSA-N 299.370 3.503 0 50 CHAA CCC(CC)C(=O)Nc1ccc(OC)c(Cl)c1 453051 BVCMCPGWYBAYMR-UHFFFAOYSA-N 255.745 3.723 0 50 CHAA O=C(O)Cn1c2ccccc2c2cc(Cl)ccc21 2493770 CVHAVOPWTWFXGD-UHFFFAOYSA-N 259.692 3.533 0 50 CHAA Cc1ccc(NC(=O)CSc2ccc(N)cc2)cc1C 2544798 MQNXANSUZWDCDR-UHFFFAOYSA-N 286.400 3.616 0 50 CHAA COc1ccc(-c2cccnc2)cc1Br 2563850 KTVXJHMMCXLBSH-UHFFFAOYSA-N 264.122 3.520 0 50 CHAA in-vitro Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2 2835221 VACRHQUGCBULMJ-UHFFFAOYSA-N 289.718 3.629 0 50 CHAA COc1ccc(CN[C@@H](C)CCc2ccc(O)cc2)cc1 4989174 NNMMPDICVJXSJB-AWEZNQCLSA-N 285.387 3.512 0 50 CHAA CN(Cc1nc(C2CC2)no1)Cc1cc2ccccc2s1 20600929 FFVJRKHFVLIOHI-UHFFFAOYSA-N 299.399 3.794 0 50 CHAA O=[N+]([O-])c1ccc2c(c1)Cc1cc(C3CC3)c([N+](=O)[O-])cc1-2 34134147 VAZYFEMPLYKMGS-UHFFFAOYSA-N 296.282 3.952 0 50 CHAA FC(F)(F)c1cc(S)ccc1Br 36532978 KAVKNHLQWWOBBY-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA CC(C)(Br)C(=O)c1c[nH]c2ccccc12 39188403 JYTLKPMJGFRFOW-UHFFFAOYSA-N 266.138 3.524 0 50 CHAA COc1ccccc1OCCCc1cccc(NC(C)=O)c1 77342111 WNNBCZARSPNQRL-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA COc1cccc(OC)c1-c1ccc(C(F)(F)F)nc1 96160580 OOQYEYNNVRZXTR-UHFFFAOYSA-N 283.249 3.785 0 50 CHAA Fc1ccc([C@@H]2CCN2Cc2ccc(-c3cc[nH]n3)o2)cc1 97610236 IJYOEXHAWGZOCI-INIZCTEOSA-N 297.333 3.756 0 50 CHAA Fc1cc(I)c(Cl)cc1Cl 238601812 UPQOGAWMZYUKAN-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA CCc1cc(NC(=O)c2sccc2C2CC2)nc(C)n1 607858701 JDHJVGLSNLLXRN-UHFFFAOYSA-N 287.388 3.539 0 50 CHAA CC(C)c1cncc(NC(=O)[C@@H]2C[C@H]2c2cccc(O)c2)c1 888236910 KSYSVWKUFMAWPA-DLBZAZTESA-N 296.370 3.653 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1cccc(C(F)(F)F)c1 952977087 WSCYISCILTWSPK-GFCCVEGCSA-N 284.281 3.888 0 50 CHAA Cc1cc(NC(=O)[C@]23CCCC[C@@H]2C3)cnc1C(F)F 1262816481 YIQRJZDHYDTUQL-BMIGLBTASA-N 280.318 3.846 0 50 CHAA COCC(C)(C)N(C)Cc1cc(C2CCCCC2)no1 1506418166 PXKPDESTQKXZMZ-UHFFFAOYSA-N 280.412 3.579 0 50 CHAA CC(C)(C)n1cc(N[C@H](c2ccccc2)c2cnc[nH]2)cn1 1875285586 ROZGAIGGWZLXLS-MRXNPFEDSA-N 295.390 3.563 0 50 CHAA CC1(C)CN=C(Nc2ccc(OC(F)(F)F)cc2)S1 32701 IJKMUBWMRBFKQX-UHFFFAOYSA-N 290.310 3.879 0 50 CHAA CN(Cn1nc(-c2ccccc2)oc1=S)c1ccccc1 79690 NINLCYGPOWTANO-UHFFFAOYSA-N 297.383 3.966 0 50 CHAA Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1 256373 KJCFMTCLLJZBDL-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA O=C(Nc1ccccn1)C(c1ccccc1)c1ccccc1 258685 KFHRHCHIPAPKLI-UHFFFAOYSA-N 288.350 3.852 0 50 CHAA CC(C)(C)c1cc(CC(=O)O)c2c(c1)C(C)(C)CC2 314868 ALWWZVIRTJZHPG-UHFFFAOYSA-N 260.377 3.835 0 50 CHAA CCN(CC)C(=O)Nc1ccc(Cl)cc1Cl 396227 HOAZNUFISNNSGM-UHFFFAOYSA-N 261.152 3.867 0 50 CHAA Brc1ccc(-c2nc3ccccc3[nH]2)o1 441974 MDASWRVQPNUUNC-UHFFFAOYSA-N 263.094 3.585 0 50 CHAA CC(C)CC(=O)NC(=S)Nc1ccc2ccccc2c1 456176 DPNVXCJIKZDUDP-UHFFFAOYSA-N 286.400 3.699 0 50 CHAA Cc1cccc(NC(=O)/C=C/c2ccccc2)c1C 513640 RQHNIXYBYDVNBQ-VAWYXSNFSA-N 251.329 3.955 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1ccc(C)cc1C 514675 RSZMILUUXRIDJO-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1ccccc1NC(=O)N[C@H](C)c1cccs1 1067742 KUTIPCQGLKOEQQ-LLVKDONJSA-N 260.362 3.939 0 50 CHAA Cc1ccc(OCc2ccccc2C(=O)O)cc1C 1428306 RSUJHHWCAZHBFN-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA COc1cccc(COc2ccc(Cl)cc2C=O)c1 2558307 ULOPFCRUFJOGQC-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA in-vitro COc1c(Cl)c(OC)c(Cl)c(OC)c1Cl 2581104 QPNMPGOVHZVSEC-UHFFFAOYSA-N 271.527 3.673 0 50 CHAA CC[C@@H](C)NCCOCCOc1cc(C)c(Cl)c(C)c1 2824161 DXLYNCCYRVAILX-CQSZACIVSA-N 299.842 3.740 0 50 CHAA Cc1cccc2c(CC(=O)O)c(-c3ccccc3)[nH]c12 3752456 OXAPFOKXQNIWCB-UHFFFAOYSA-N 265.312 3.770 0 50 CHAA CCC(=O)c1c(C)cc(C)c(C2CC(=O)CC(=O)C2)c1C 4638347 ORHAYDIZBAKBHJ-UHFFFAOYSA-N 286.371 3.610 0 50 CHAA Cc1c(F)cccc1NC(=O)[C@]1(C)CC1(Cl)Cl 4694111 MZHHTMMIIBKMPQ-NSHDSACASA-N 276.138 3.657 0 50 CHAA c1ccc(OCCOc2cccc3cccnc23)cc1 4702135 YHTRWMPAHREKMG-UHFFFAOYSA-N 265.312 3.693 0 50 CHAA COc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1 4755850 WJOZQIPKHXGMSG-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S 6552642 HBWXNEOHTNKABS-UHFFFAOYSA-N 272.377 3.726 0 50 CHAA CC(C)(C)c1nnc2sc(/C=C/c3ccccc3)nn12 8706352 DXDCMHYLWBHXBA-MDZDMXLPSA-N 284.388 3.654 0 50 CHAA Cn1c(C(c2ccccc2)c2ccccc2)n[nH]c1=S 16363605 HFBXNETXIDVGPZ-UHFFFAOYSA-N 281.384 3.658 0 50 CHAA C[C@H](c1cccs1)N(C)Cc1ccccc1C(=O)O 49727608 NBXSICWJVDAXAC-LLVKDONJSA-N 275.373 3.639 0 50 CHAA COC(=O)c1cc(-c2cccs2)ccc1Cl 97757305 CSIZYLFHFVFZGX-UHFFFAOYSA-N 252.722 3.855 0 50 CHAA C[C@@H](CC(=O)O)c1ccc(NC(=O)OC(C)(C)C)cc1 166903346 QHXDGTCLHSYKEF-JTQLQIEISA-N 279.336 3.612 0 50 CHAA Cc1cnc(C[S@](=O)CCCC2CCCC2)s1 170610931 GUKOWEVRQLKOIC-QGZVFWFLSA-N 271.451 3.671 0 50 CHAA Cc1ncsc1CNCCc1c[nH]c2c(C)cccc12 174447454 GTOSRTKVKPVOAU-UHFFFAOYSA-N 285.416 3.574 0 50 CHAA Cc1ccc2c(c1)SCCCN2C(=O)c1ccccn1 187206296 ZQUSWUZYJNUXMQ-UHFFFAOYSA-N 284.384 3.533 0 50 CHAA O=C(c1cc2sccc2[nH]1)N1CC[C@@H](C2CCCC2)C1 421957441 ZHNQFEWZEBGYCC-GFCCVEGCSA-N 288.416 3.882 0 50 CHAA CC(C)(O)c1cc(-c2ccnc3[nH]ccc23)cs1 2325869440 NVDFPNYRYVHOGD-UHFFFAOYSA-N 258.346 3.519 0 50 CHAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1cccc2ccccc12 2356170034 RKLCOTAGASFBJC-PIIMJCKOSA-N 281.399 3.718 0 50 CHAA COc1ccccc1Nc1ncnc2ccc(C)cc12 122927 DURNORKEYPMAAS-UHFFFAOYSA-N 265.316 3.690 0 50 CHAA COc1ccc(N2C(=O)CS[C@H]2c2ccc(C)cc2)cc1 179993 BUKAIDBJMOWTSH-KRWDZBQOSA-N 299.395 3.782 0 50 CHAA CCCc1nc2c(o1)C[C@@H](C[C@H](C)SCC)CC2=O 196783 KXVYGGBZZONUMV-QWRGUYRKSA-N 281.421 3.904 0 50 CHAA COc1ccccc1C(=O)Nc1nc(C(C)(C)C)cs1 330941 ILONVOYHYFSAJC-UHFFFAOYSA-N 290.388 3.702 0 50 CHAA CC(C)NC(=O)c1cc2c(ccc3ccccc32)o1 971728 TWFHROZLCJTMAF-UHFFFAOYSA-N 253.301 3.724 0 50 CHAA CCCCc1nc2c3c4c(sc3ncn2n1)CCCC4 2231232 JMPOOIBSZYVLKC-UHFFFAOYSA-N 286.404 3.560 0 50 CHAA O=Cc1nc(-c2ccc(Cl)cc2Cl)cs1 3676478 ZMPLOGDTQIGBDI-UHFFFAOYSA-N 258.129 3.929 0 50 CHAA O=C(O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12 4218460 YKHLOIXZUIBBHT-UHFFFAOYSA-N 283.302 3.991 0 50 CHAA O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1 4294436 NFALWHMESUMVKK-UHFFFAOYSA-N 256.179 3.664 0 50 CHAA COc1ccc(CN[C@H](C)CCc2ccc(O)cc2)cc1 4989176 NNMMPDICVJXSJB-CQSZACIVSA-N 285.387 3.512 0 50 CHAA COc1ccccc1CC(=O)N[C@@H](C)c1ccc(C)c(C)c1 6698330 VEKSVBBFRDOFOW-HNNXBMFYSA-N 297.398 3.732 0 50 CHAA CCCc1cc(O)n2nc(-c3cccc(Cl)c3)cc2n1 100631544 NLKYIRCIEUCXAQ-UHFFFAOYSA-N 287.750 3.708 0 50 CHAA CCOc1ccccc1C(=O)Nc1ncc(C(C)C)s1 145454172 HYOQMIHJBCXAQV-UHFFFAOYSA-N 290.388 3.918 0 50 CHAA CCc1ccccc1NC(=S)Nc1cccc(C)n1 2780908 ZMLPMPKNMNEKKL-UHFFFAOYSA-N 271.389 3.761 0 50 CHAA Cc1ccc([C@H]2C[C@H](C(F)F)n3nccc3N2)cc1 2784690 UBBGIRLKGPHESJ-VXGBXAGGSA-N 263.291 3.555 0 50 CHAA CC[C@@H](NC1CC(C)(c2ccccc2)C1)[C@@H]1CCCO1 253424818 KYAICWIVWVWVMJ-UMQBVGHOSA-N 273.420 3.654 0 50 CHAA Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 242953844 HGNKTHXJHBJAIY-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA Cc1coc(C)c1C(=O)Nc1cnn(CCC(C)C)c1C 339957780 CWFYIYNNCIUHTE-UHFFFAOYSA-N 289.379 3.700 0 50 CHAA Cc1cc2cc3c(cc2n1C)[C@@H]1c2ccccc2C(=O)N1C3 334162556 AIJKEEMWQHYWKM-SFHVURJKSA-N 288.350 3.546 0 50 CHAA CCn1cncc1CN(Cc1ccccc1Cl)C1CC1 244773751 PFSICTZHPBUAQD-UHFFFAOYSA-N 289.810 3.721 0 50 CHAA C[C@H](c1cccc(O)c1)N(C)Cc1cc(O)ccc1Cl 625255855 WLQNPFZDZIWGGQ-LLVKDONJSA-N 291.778 3.944 0 50 CHAA CSc1cc(OC(F)F)ccc1Br 263625273 YGSCOUWTOPCLHR-UHFFFAOYSA-N 269.110 3.772 0 50 CHAA C[C@H](N)c1cccc(Br)c1OCC(C)(F)F 585662250 QJEGAWYSFLPVFG-ZETCQYMHSA-N 294.139 3.503 0 50 CHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)c(C)n1C 1875290306 RCBHIJZTMWDADN-UHFFFAOYSA-N 254.255 3.723 0 50 CHAA CCSc1ccccc1NC(=O)c1ccn(C(F)F)n1 952970676 PVDDHYRGSAKORO-UHFFFAOYSA-N 297.330 3.643 0 50 CHAA Cc1ccc(-c2cccc(CC(=O)O)c2)cc1Cl 74937846 KDKWTLORQWKWSX-UHFFFAOYSA-N 260.720 3.943 0 50 CHAA in-vitro CCCC(=O)Nc1ccc(Br)cc1Cl 4870037 QJTKLGQTJQWLIX-UHFFFAOYSA-N 276.561 3.841 0 50 CHAA CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2 133552 RIRYGERFWHUZBT-UHFFFAOYSA-N 250.297 3.663 0 50 CHAA biogenic,in-vitro O=C(C[C@@H](C(=O)O)c1c[nH]c2ccccc12)c1ccccc1 350707 SJVMWLJNHPHNPT-CQSZACIVSA-N 293.322 3.609 0 50 CHAA in-vitro CCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C 364730 RQKYSYSBZGFFCF-AWEZNQCLSA-N 299.370 3.800 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@H](O)c1c[nH]c2ccccc12 389042 FCFVKMVRBGXHIB-MRXNPFEDSA-N 285.730 3.738 0 50 CHAA CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1C 550646 YLGYFAVEOJDSHG-UHFFFAOYSA-N 279.343 3.682 0 50 CHAA Cc1ccc(-c2cc(C(F)F)n3nc(C)cc3n2)cc1 2783837 OSJAGUYPSYYDIP-UHFFFAOYSA-N 273.286 3.951 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)[C@H](C)CCC)cc1 2966998 VTCXDVMAKGXOJN-GFCCVEGCSA-N 277.364 3.628 0 50 CHAA CCOc1ccc(OCCOc2ccccc2OC)cc1 2984895 IPBIFFMRVLWYGT-UHFFFAOYSA-N 288.343 3.552 0 50 CHAA Cc1cc(OCCN)c(C)c(C)c1OCc1ccccc1 4072669 GPDBDORYQTWRFO-UHFFFAOYSA-N 285.387 3.528 0 50 CHAA O=[P@@](O)(Oc1ccccc1)Oc1ccccc1Cl 4831763 WJAOWAPRWOMVAS-UHFFFAOYSA-N 284.635 3.898 0 50 CHAA COc1cccc(CN2CCCC[C@H]2c2cccnc2)c1 4982727 UWSIRIJRXMPDBR-SFHVURJKSA-N 282.387 3.817 0 50 CHAA O=C(Oc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 4991216 OAXQIVWGGVBHNJ-UHFFFAOYSA-N 272.344 3.514 0 50 CHAA Cc1ccc(-n2c(S)nnc2-c2ccccc2O)c(C)c1 6431020 XNCBDWMNKSHRMO-UHFFFAOYSA-N 297.383 3.545 0 50 CHAA Cc1n[nH]c(SCc2ccc(Cl)c(Cl)c2)n1 11700382 XKVGDFNHCXSMHF-UHFFFAOYSA-N 274.176 3.712 0 50 CHAA Cc1cc(Nc2ccccc2C(F)(F)F)ncn1 11902782 CTCZGUHZEDAHMG-UHFFFAOYSA-N 253.227 3.547 0 50 CHAA CC(C)c1ccc(N[C@@H]2CCCN(Cc3ccon3)C2)cc1 11934445 PTQDHKWCQGTLJT-QGZVFWFLSA-N 299.418 3.875 0 50 CHAA CCc1cc(C(=O)Nc2cc(OC)ccc2OC)cs1 13326051 GRCKUNUMWIMRFX-UHFFFAOYSA-N 291.372 3.580 0 50 CHAA COc1ccc(Br)cc1CNC1CCCCC1 13370352 FPWDMHRKKZPDFZ-UHFFFAOYSA-N 298.224 3.880 0 50 CHAA COc1ccc(OC)c(-c2nc3ccccc3o2)c1 20599578 GNXLZSFFSBNDQM-UHFFFAOYSA-N 255.273 3.512 0 50 CHAA C/C(=C\c1ccco1)CN1CCC[C@H]1c1ccccn1 65369853 HFQWSPCKXVZCES-VSOYFRJCSA-N 268.360 3.915 0 50 CHAA CCCO[C@@H]1CCCN(Cc2ccc(Cl)s2)C1 76412209 VQEWWWJGFAMGKF-LLVKDONJSA-N 273.829 3.793 0 50 CHAA Fc1ccc(-c2cnc3nc[nH]c3c2)cc1C(F)(F)F 96153041 DKJUHEMMQFCTSJ-UHFFFAOYSA-N 281.212 3.783 0 50 CHAA CC(C)COc1cc(F)cc(-c2cncc(N)c2)c1 96164833 ZWQQAHGWTOSOQX-UHFFFAOYSA-N 260.312 3.505 0 50 CHAA COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cn1 97757224 KANJOPRAQVZBNG-UHFFFAOYSA-N 281.233 3.554 0 50 CHAA c1cc(CCn2ccc(NC3CCCCCC3)n2)ccn1 151475635 CLSBOIMVCQRNIB-UHFFFAOYSA-N 284.407 3.656 0 50 CHAA CC1=CCN(Cc2cnc(C3CCCCC3)nc2)CC1 215237245 JPXRHLUANKHGAH-UHFFFAOYSA-N 271.408 3.676 0 50 CHAA COc1ccc2ccccc2c1CN1CCCc2n[nH]cc21 225510610 MXUJLHGDRUSXOW-UHFFFAOYSA-N 293.370 3.524 0 50 CHAA Cc1cccc(NC(=O)CN(C)C[C@H](C)CC(C)C)c1C 225626177 MXNLAIWVTKBNGA-CQSZACIVSA-N 290.451 3.856 0 50 CHAA CC1CCN(CCc2ccc(Br)cc2)CC1 230532256 KSQQWPWOFHPYBV-UHFFFAOYSA-N 282.225 3.724 0 50 CHAA C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@H]1CC[C@@H]2O)CC(=O)CC4 263593259 BAZGVDKAIHZPOH-WKULXVSPSA-N 274.404 3.633 0 50 CHAA Cc1ccccc1[C@H](C)Cc1nc(-c2ncoc2C)no1 278162574 KFKHLPTZWBHJOA-LLVKDONJSA-N 283.331 3.688 0 50 CHAA CC(C)=CCC/C(C)=C/CNC(=O)c1cncs1 299755408 BWQLSELJVBWHQC-KPKJPENVSA-N 264.394 3.566 0 50 CHAA CC(C)(C)[C@H]1CN(C(=O)c2ncccc2O)c2ccccc21 331882260 CFGKPQLATXSQDJ-ZDUSSCGKSA-N 296.370 3.577 0 50 CHAA C[C@@H]1CC2(CCC2)CN1C(=O)c1cc2ccncc2s1 334818802 FIEOOQIWLASCCO-LLVKDONJSA-N 286.400 3.701 0 50 CHAA Cc1[nH]c(C(=O)O)cc1-c1ccc([C@@H](C)N2CCCC2)cc1 534586663 PPNRHOVFXAPUFW-CYBMUJFWSA-N 298.386 3.845 0 50 CHAA CCCc1occ(-c2ccc(F)cc2F)c1C(=O)O 725246103 JLLDGHDTWNTZDH-UHFFFAOYSA-N 266.243 3.876 0 50 CHAA CN(C)Cc1ccc(Cn2ccnc2-c2ccsc2)cc1 1857666909 ACMOTDQORBPWQX-UHFFFAOYSA-N 297.427 3.722 0 50 CHAA c1cnc2ccc(-c3nccn3C[C@H]3CCCCO3)cc2c1 1857687361 UAVHUUCJJWJNFV-MRXNPFEDSA-N 293.370 3.667 0 50 CHAA CCc1nc(-c2ccc3sc(C)nc3c2)ncc1C 1875250083 WJACMQCIVVDLEK-UHFFFAOYSA-N 269.373 3.933 0 50 CHAA COc1ccc(-n2c(C)cc3cc(OC(C)=O)ccc32)cc1 431530 IWJYAGOVAAIWDL-UHFFFAOYSA-N 295.338 3.873 0 50 CHAA Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O 1397226 LHABGKKKDITNFS-UHFFFAOYSA-N 287.262 3.836 0 50 CHAA Cc1cc(OCCCCN(C)C)cc(C)c1Cl 2823398 GKJUSZXCXHMZAY-UHFFFAOYSA-N 255.789 3.677 0 50 CHAA CCOc1ccccc1CNCc1ccc(F)cc1 4657554 KFLMEHICAIRPBS-UHFFFAOYSA-N 259.324 3.514 0 50 CHAA CC(C)(C)P(=O)(c1ccc(C(=O)O)cc1)C(C)(C)C 4949857 BNOUFHZNCIPHBJ-UHFFFAOYSA-N 282.320 3.970 0 50 CHAA CCc1ccc(C(=O)N[C@@H](C)c2cccc(OC)c2)s1 6741980 BSOQAOJQFJCANO-NSHDSACASA-N 289.400 3.810 0 50 CHAA CCc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 6791708 OKZJIGHIRAHNKP-LBPRGKRZSA-N 287.334 3.794 0 50 CHAA CC[C@@H](C)Oc1cccc(C(=O)Nc2nccs2)c1 10473593 XGAYULMLNIMZML-SNVBAGLBSA-N 276.361 3.573 0 50 CHAA CC[C@@H]1CCc2sc(C(=O)Nc3nccs3)cc2C1 8480702 GOCFLYXLPONPOC-SECBINFHSA-N 292.429 3.972 0 50 CHAA O=C(c1ccc(F)cc1)N1CCC[C@@H]1c1ccccc1F 36620788 GOFJDYDNVMXTLL-MRXNPFEDSA-N 287.309 3.942 0 50 CHAA CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 1532311 JYCQQPHGFMYQCF-UHFFFAOYSA-N 250.382 3.772 0 50 CHAA biogenic,in-man Cc1cc(Br)c(N)cc1OCc1ccccc1 2540475 FEMSDHJSFUHYSH-UHFFFAOYSA-N 292.176 3.919 0 50 CHAA Cc1cccc(Cl)c1OCCCN1CCCCC1 2904080 KJOTZSJTKKVPKZ-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA C[C@@H]1CCC[C@@H](NC(=O)c2c(F)cccc2F)[C@@H]1C 6930476 BGNURWWVENGVGO-GIPNMCIBSA-N 267.319 3.519 0 50 CHAA Cc1cc(C)c2oc(=NCc3cc4ccccc4[nH]3)[nH]c2c1 432742679 USOUXTYEBCDPCT-UHFFFAOYSA-N 291.354 3.960 0 50 CHAA Cc1ccc([C@@H](C)N(C)C(=O)C[C@H](N)c2ccccc2)cc1 237406575 LUKKNAATFTWUDS-QAPCUYQASA-N 296.414 3.605 0 50 CHAA Cc1noc(C)c1[C@H](C)CNC(=O)c1ccsc1Cl 612841975 CLYHJESFLGOJAE-SSDOTTSWSA-N 298.795 3.540 0 50 CHAA C[C@H](N[C@H](C)[C@H](O)c1ccccc1)c1cccnc1Cl 290280962 MFSORKBWTZSMRS-ZOWXZIJZSA-N 290.794 3.508 0 50 CHAA CCc1nc2c(o1)C[C@H](c1ccc(C)cc1C)CC2=O 199383259 CPKZCQHJDFSOJT-GFCCVEGCSA-N 269.344 3.767 0 50 CHAA in-vitro CCCCn1nc(C2CC2)nc1CSc1ccccn1 91326777 BXSOYMYKGWLTTQ-UHFFFAOYSA-N 288.420 3.643 0 50 CHAA Cc1cc(C(=O)C(F)(F)F)ccc1C(F)(F)F 96395143 YCDWOACIHOWMCW-UHFFFAOYSA-N 256.145 3.759 0 50 CHAA CN(CCOc1ccccc1)[C@H](c1ccccn1)C1CC1 244874617 XEKRCBFQOXGOSL-SFHVURJKSA-N 282.387 3.544 0 50 CHAA Cc1cccc([C@@H](NC(=O)CCCC(C)C)C2CC2)n1 670437786 WSPQXRYKZUIRBR-KRWDZBQOSA-N 274.408 3.784 0 50 CHAA CC(=O)N1CCC[C@H]1c1noc(-c2ccc(C(C)C)cc2)n1 867073012 CZGIBXATDFHPSG-HNNXBMFYSA-N 299.374 3.543 0 50 CHAA Cc1nc(NC(=O)CC(C2CCC2)C2CCC2)[nH]c1C 1775984770 MKPXQPCCKDCTOR-UHFFFAOYSA-N 275.396 3.572 0 50 CHAA Cc1cc2nnc(SC3CCC(C)(C)CC3)n2c(C)n1 170600469 PKNJDVQPXDPOSG-UHFFFAOYSA-N 290.436 3.802 0 50 CHAA C[C@@H](c1ccccc1)c1cc(C(=O)N2CCCCCC2)on1 12280272 BXFXTYXNEWPOGX-AWEZNQCLSA-N 298.386 3.843 0 50 CHAA COc1cc2oc3cc(OC)c(OC)cc3c2cc1OC 14628742 IGGYWIWIIDEXTQ-UHFFFAOYSA-N 288.299 3.620 0 50 CHAA Cc1ccc2cc(-c3nccn3C3CCC3)c(O)nc2c1 1857686967 LFRJXECGBZFGPK-UHFFFAOYSA-N 279.343 3.837 0 50 CHAA O=C(O)CCc1cn(Cc2ccccc2)c2ccccc12 259615 QTUJYJWSZIVMMF-UHFFFAOYSA-N 279.339 3.707 0 50 CHAA in-vitro COc1cccc(CO[C@@H]2CCCc3c[nH]nc32)c1Cl 664014701 COLCALWUROPHLC-CYBMUJFWSA-N 292.766 3.666 0 50 CHAA CCC(=O)Nc1ccc(C(F)(F)F)cc1Cl 4869086 IYDFEVDTPZKTCI-UHFFFAOYSA-N 251.635 3.707 0 50 CHAA C[C@@H]1CC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 23280493 MUKACTBNOKAZQD-CJNGLKHVSA-N 278.827 3.651 0 50 CHAA Oc1cccc(CN[C@@H]2CCCc3occc32)c1Cl 294305173 XEVYRCHXDSTKHJ-GFCCVEGCSA-N 277.751 3.806 0 50 CHAA CC(C)CNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 67019 WDHXSUPDUPQKKE-CQSZACIVSA-N 261.409 3.761 0 50 CHAA CCCc1ccc(OCc2ccc(C(=O)O)o2)cc1 133413 HMMGVXIPLFPJFJ-UHFFFAOYSA-N 260.289 3.509 0 50 CHAA Cc1cc(C)cc(OCC(=O)NC2CCCCCC2)c1 308123 GFJQJXZPOSNDSS-UHFFFAOYSA-N 275.392 3.521 0 50 CHAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1CC1 437035 OWAZFELKAZDXHQ-UHFFFAOYSA-N 278.764 3.812 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2cccc(C)c2)cc1OC 451296 QJMMRDNYYIYGIE-ZDUSSCGKSA-N 299.370 3.503 0 50 CHAA CCc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 453147 AYCXBSRFBPSGAB-CYBMUJFWSA-N 269.344 3.655 0 50 CHAA S=C(NCc1cccs1)Nc1ccccc1Cl 468777 XHQCHKXLTVHDAN-UHFFFAOYSA-N 282.821 3.888 0 50 CHAA Cc1ccc(C)c(NC(=S)Nc2ccc(O)cc2)c1 469314 AUIMSBGFYXGHPV-UHFFFAOYSA-N 272.373 3.818 0 50 CHAA Clc1ccc(OCCCCN2CCCCC2)cc1 2486280 DLGOMJTYAIMQKT-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA CCCSc1nnc(-c2ccncc2)n1-c1ccccc1 2837047 RRMHAXCPVHMCPT-UHFFFAOYSA-N 296.399 3.831 0 50 CHAA CNCCCOc1ccc2ccccc2c1Br 2845166 RKZDESPWDCEJGX-UHFFFAOYSA-N 294.192 3.591 0 50 CHAA COCCCNCCCOc1cc(C)ccc1C(C)(C)C 3003240 PFYYMNUOERPZJA-UHFFFAOYSA-N 293.451 3.688 0 50 CHAA Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1N 3210758 WWABVVIJPBJWOJ-UHFFFAOYSA-N 294.276 3.848 0 50 CHAA Cc1ccc(F)cc1NC(=O)Nc1ccc(F)cc1 5049778 MHJWMHCMIPIPNV-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA CCc1ccc(NC(=S)N2CCCC[C@H]2C)cc1 7519016 IJCFAWVFVIOETQ-GFCCVEGCSA-N 262.422 3.820 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1 9230422 ZKPAGYQNPQKEEN-UHFFFAOYSA-N 288.391 3.800 0 50 CHAA O=C(Cc1cccs1)NC1CCCCCCC1 14291982 QOMULTQHXODKDE-UHFFFAOYSA-N 251.395 3.520 0 50 CHAA COc1cccc(C(=O)c2ccccc2Br)c1 43209732 AAUVINRQDBZIKT-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA CC1(C)CCC[C@H](NCCC(=O)Nc2ccccc2F)C1 67674196 UETFRUNEOYNLAD-ZDUSSCGKSA-N 292.398 3.713 0 50 CHAA Fc1ccc(-c2ccnc3nc(-c4ccccc4)nn23)cc1 71754916 AFIPSJZDLIVWOZ-UHFFFAOYSA-N 290.301 3.597 0 50 CHAA CC(=O)n1cc(Br)c2c(Cl)cccc21 90550534 XCAMLNKESBSRHX-UHFFFAOYSA-N 272.529 3.717 0 50 CHAA in-vitro C[Si](C)(C)[C@@H]1CC1(Br)Br 169837250 CUMKMMOJPKDAIN-RXMQYKEDSA-N 272.056 3.585 0 50 CHAA CCN(Cc1cnc(Cl)s1)c1cccc(O)c1 170608664 VLGHIGAEBHBUMV-UHFFFAOYSA-N 268.769 3.529 0 50 CHAA Cc1nccc(NC(=O)Nc2ccsc2)c1Cl 225551486 SZSHHXXOCDKIJC-UHFFFAOYSA-N 267.741 3.749 0 50 CHAA CC[C@@H](O)c1nccn1Cc1c(Cl)cccc1Cl 225655019 ONLUXERSLCNYEK-GFCCVEGCSA-N 285.174 3.682 0 50 CHAA c1ccc(CN2Cc3ccccc3N3CCC[C@@H]23)cc1 263586424 UHJYLWWXVLLREL-SFHVURJKSA-N 264.372 3.629 0 50 CHAA biogenic CC[C@@H](C)CCC(=O)NCc1cccc(-c2cnn(C)c2)c1 376128488 JPQRQRAYKKZYAM-CQSZACIVSA-N 299.418 3.530 0 50 CHAA C[C@@H]1CN(Cc2ccc3oc(C(=O)O)cc3c2)C(C)(C)C1 380414457 GUEQZAZYEUAPGM-NSHDSACASA-N 287.359 3.751 0 50 CHAA Cc1noc2cc(NC(=O)c3ccoc3C3CC3)ccc12 585127159 RKKPJHDLHRLITD-UHFFFAOYSA-N 282.299 3.859 0 50 CHAA Cc1ncc(NC(=O)C2CC3(CCCCC3)C2)s1 612860333 QXCYWPSHARDWJN-UHFFFAOYSA-N 264.394 3.751 0 50 CHAA C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)F 673399650 AHWMRLCKMJTTIT-GVDDXCRBSA-N 289.341 3.660 0 50 CHAA CC(C)C[C@@H](C(=O)Nc1ccccc1)n1cccc1 888104890 PLLXVYCSQKNSFU-HNNXBMFYSA-N 256.349 3.714 0 50 CHAA Cc1cc(-c2ccc(C(C)(C)C(N)=O)cc2)ccc1F 1506398388 BZGURSHCXRVSQS-UHFFFAOYSA-N 271.335 3.564 0 50 CHAA COc1cccc(-c2ccc(Cn3nc(C)cc3C)cn2)c1 1506427256 VQKFMBUQDKNLSD-UHFFFAOYSA-N 293.370 3.619 0 50 CHAA Cc1cccc2ccnc(N[C@@H]3CCCOCC3)c12 1875270115 MULQBNSAGMFLEJ-CQSZACIVSA-N 256.349 3.524 0 50 CHAA Cc1cc2c(F)c(OCc3cc(Cl)n(C)n3)ccc2[nH]1 2325819662 MJTAULALFUJXFN-UHFFFAOYSA-N 293.729 3.581 0 50 CHAA CCCc1nc2c(o1)C[C@H](C[C@@H](C)SCC)CC2=O 196781 KXVYGGBZZONUMV-GHMZBOCLSA-N 281.421 3.904 0 50 CHAA C[C@@H]([C@@H](O)c1ccc2ccccc2c1)N1CCCCC1 276793 PFSKVIADTYAMME-KBXCAEBGSA-N 269.388 3.748 0 50 CHAA COc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1 299106 RBWLPXLWPURIJL-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1ccc(C(=S)N2CCCC2)c2ccccc12 555714 GXFNDBYWXDONGR-UHFFFAOYSA-N 271.385 3.620 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cn1 617226 QCGBVIFTJXAROI-ZDUSSCGKSA-N 290.750 3.531 0 50 CHAA CCCNC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 2095688 YXNTVMXYHFXOEZ-UHFFFAOYSA-N 294.354 3.943 0 50 CHAA CC[C@@H](C)NCCOc1cc(C)c(Cl)c(C)c1 2825435 GTIOHYPLRXLKGW-GFCCVEGCSA-N 255.789 3.724 0 50 CHAA O=C(Nc1ccccc1F)C12CC3CC(CC(C3)C1)C2 4135212 MEOUTRNMVUURBE-UHFFFAOYSA-N 273.351 3.981 0 50 CHAA COc1c(Cl)cc(Cl)cc1CNCc1ccccn1 4413639 JJGWLZHHUMSPET-UHFFFAOYSA-N 297.185 3.687 0 50 CHAA COC[C@@H](C)NCc1cccc(Oc2ccccc2)c1 4700155 OKLVOSIUWRAEJX-CQSZACIVSA-N 271.360 3.603 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Nc1ccccc1O 4771191 OGCHUSJTALUVNW-UHFFFAOYSA-N 276.723 3.998 0 50 CHAA CC(C)=CCC[C@H](C)C[C@H]1OC[C@H](CN2CCCCC2)O1 6182933 BABQJPAGASLVKB-BZSNNMDCSA-N 295.467 3.986 0 50 CHAA CCCCN=c1c2c([nH]c3ccccc13)CC(C)(C)C[C@@H]2O 6569721 LFWFLIANIUXLHX-INIZCTEOSA-N 298.430 3.875 0 50 CHAA COc1ccc(CN[C@H](C)c2ccccc2)c(OC)c1 6779849 WULSDLZNYCLHHC-CYBMUJFWSA-N 271.360 3.555 0 50 CHAA COc1ccc(C)cc1NC(=O)c1cc(F)cc(F)c1 7971294 XHGWGRNROQXCQI-UHFFFAOYSA-N 277.270 3.534 0 50 CHAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1c(Cl)cccc1Cl 101964276 OTDGJRIHNWDMMQ-HOTUBEGUSA-N 284.186 3.912 0 50 CHAA CC(C)[C@@H](C)N(Cc1ccccn1)Cc1ccco1 55403623 PIJRMEXPMFSILN-CQSZACIVSA-N 258.365 3.721 0 50 CHAA COc1ccc(NC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101977803 WWVGSAHKMLYXBR-LMOYCYGVSA-N 288.391 3.641 0 50 CHAA Cc1ccc(C(C)C)c(OCCN2C[C@H](C)O[C@H](C)C2)c1 22309685 NRDODCHSYBRYQY-IYBDPMFKSA-N 291.435 3.606 0 50 CHAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1cc(C2CC2)on1 21791044 KYIYABGFMKMAGL-INIZCTEOSA-N 296.370 3.838 0 50 CHAA COc1ccccc1NC(=O)c1scc2c1CCCC2 92114 HNMQZNGKNUDXQU-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O 402898 WKRLQDKEXYKHJB-ZVZYQTTQSA-N 268.356 3.738 0 50 CHAA biogenic,in-man Cc1ccc(F)c(NS(=O)(=O)c2cc(C)ccc2C)c1 7428492 FZDDEXXAGLGGDE-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA Cc1[nH]nc2ncc(CN3CC[C@@H](C)c4ccccc43)cc12 356986170 UCBFNFGDKHMURE-GFCCVEGCSA-N 292.386 3.780 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1cccs1 71280092 QJQAIUSTLADUBQ-VIFPVBQESA-N 261.350 3.649 0 50 CHAA CCOC1CC(c2nc(-c3ccc4ncccc4c3)no2)C1 289152698 PDIYRMDJCINUOF-UHFFFAOYSA-N 295.342 3.567 0 50 CHAA COc1cc(OC)c2nc(-c3cccc(N)c3)cc(C)c2c1 97551351 LTELAAVYKZXYCG-UHFFFAOYSA-N 294.354 3.810 0 50 CHAA COc1cccc(-c2ccc(Br)nc2)c1OC 725264077 IOGQHXZBFKOSSJ-UHFFFAOYSA-N 294.148 3.528 0 50 CHAA C[C@H]1[C@H]2C[C@@]3(C)C[C@@]1(C)C[C@@]([C@@]1(C)CC(=O)O1)(C2)C3 584904287 YTAMVWRZSKFWDR-RUMMTXRXSA-N 262.393 3.935 0 50 CHAA COc1cc(SC)ccc1NCc1cc(F)ncc1F 408516887 QUENGOIPZDJTNQ-UHFFFAOYSA-N 296.342 3.702 0 50 CHAA CCC1(CC)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)CC1 170600917 UMTHSTYIUOFXTC-ZIAGYGMSSA-N 263.425 3.851 0 50 CHAA c1cc([C@@H]2CCOC2)ccc1OCc1noc2c1CCCC2 190281866 AORVYMMKCNYKDP-CQSZACIVSA-N 299.370 3.636 0 50 CHAA CC(=Cc1cc(O)ccc1Br)c1cnccn1 1857530488 RKXSQNPPLZWZKJ-UHFFFAOYSA-N 291.148 3.505 0 50 CHAA C[C@@H]1C[C@@H](N[C@@H](c2cccc(Cl)c2)C(F)F)CCO1 1616039240 YTTQWRQXSWSOMM-ICCXJUOJSA-N 289.753 3.803 0 50 CHAA C[C@]12C[C@@H]1CN(c1ccnc3cc(Cl)ccc13)C2 1772806279 BAFWXHPEXYTGSC-MEBBXXQBSA-N 258.752 3.734 0 50 CHAA Cc1ccc(CNc2ccc(C(=O)O)c(Cl)c2)cc1 16577127 IJNUVHCYHYVAPV-UHFFFAOYSA-N 275.735 3.959 0 50 CHAA O=C1S/C(=C/c2cccc(O)c2)C(=O)N1c1ccccc1 16671467 UEIQZTADRNWDRG-GXDHUFHOSA-N 297.335 3.633 0 50 CHAA CC(C)Cc1ccc(-c2nccn2[C@H]2CCOC2)cc1 1857701486 LPDBSRNWXCCCSL-INIZCTEOSA-N 270.376 3.710 0 50 CHAA CCc1cccnc1-c1ccc(NC(=O)C(C)(C)C)nc1 904758785 QTUZQMCNGCZJKB-UHFFFAOYSA-N 283.375 3.691 0 50 CHAA CO[C@H](C)c1nc(CN2CCC[C@@H]3CCC[C@H]32)cs1 230091048 FQNOHJBOXZRDMH-MBNYWOFBSA-N 280.437 3.615 0 50 CHAA CC1(C)CN(C(=O)C[C@@]23CCC[C@H]2C3)Cc2ccccc2O1 2325791547 NDTXFCBCFQLFJX-KXBFYZLASA-N 299.414 3.767 0 50 CHAA C[C@@](O)(CNCc1ccc2c(c1)CCCC2)[C@H]1CC=CCC1 2325842236 SBDGSHDGVOTRKG-VQTJNVASSA-N 299.458 3.762 0 50 CHAA CCOC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 54164 KWLHEFQPHANDGF-LLVKDONJSA-N 277.751 3.804 0 50 CHAA O=c1ccc2ccc(OCc3ccc(F)cc3)cc2o1 123064 SKQACDXEJFEWQP-UHFFFAOYSA-N 270.259 3.511 0 50 CHAA CCc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 283306 GJLYORBCYYOBCN-JKSUJKDBSA-N 265.356 3.991 0 50 CHAA Cc1ccc(OCCn2c(C)nc3ccccc32)cc1 291649 PQJZMXBWFCAZTB-UHFFFAOYSA-N 266.344 3.732 0 50 CHAA Cc1cc(Br)ccc1NCc1ccccn1 438696 AOUITJMAEYIXEZ-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA CC(C)(C)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 468674 IMCJKFZSNJNSSB-UHFFFAOYSA-N 297.354 3.965 0 50 CHAA Cc1nc(-c2cccc(NC(=O)c3cccnc3)c2)cs1 577593 NZXVZVMDHVANJO-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA CC(C)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1 1106376 MUVYIJRFRYJACD-UHFFFAOYSA-N 282.343 3.533 0 50 CHAA Clc1ccc(OCCCCCN2CCCC2)cc1 2494164 WRFHNWLEAOFJIR-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1 2558536 FTXSPUGNCLPUND-UHFFFAOYSA-N 298.367 3.520 0 50 CHAA CC(C)OC(=O)COc1ccc(-c2ccccc2)cc1 4056176 RFBJYIVAATWCJV-UHFFFAOYSA-N 270.328 3.684 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(F)cc(F)c1 4814539 YDRDHDUBPLBYQT-OAHLLOKOSA-N 291.297 3.761 0 50 CHAA CN(C)CCC(=O)c1ccc2oc3ccccc3c2c1 4798287 UFFSNMKPZVTCDK-UHFFFAOYSA-N 267.328 3.720 0 50 CHAA CC(C)Oc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 6704002 SNMNXNRVFBKWIF-AWEZNQCLSA-N 283.371 3.965 0 50 CHAA Cc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1 7968318 NKCXRSOCVRNFDU-UHFFFAOYSA-N 265.234 3.665 0 50 CHAA CCN(CC)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101710124 KHTYTECZYNVANU-ZQIUZPCESA-N 286.419 3.908 0 50 CHAA C[C@H]1C=C[C@@H](C)[C@@]23COC[C@]12CCc1ccccc13 101139443 UQMXLJJIIJHIJU-MJSCVDMRSA-N 254.373 3.729 0 50 CHAA Cc1nc(C)c([C@H](C)NC(=O)N[C@H]2CCC[C@@H](C)C2)s1 229579417 NCDDVHJAMPYCQG-CDMKHQONSA-N 295.452 3.699 0 50 CHAA O=C(Oc1ccc2ccccc2c1)c1ccccc1O 121580 ZBJVLWIYKOAYQH-UHFFFAOYSA-N 264.280 3.765 0 50 CHAA biogenic CCc1cc(CN(C)Cc2ccc(OC)c(Cl)c2)on1 215484233 MVTXYFQUALOTIK-UHFFFAOYSA-N 294.782 3.531 0 50 CHAA Cc1nc(CNc2ccc(Cl)c(CN(C)C)c2)cs1 341512586 OJJJRGHBBLRPOB-UHFFFAOYSA-N 295.839 3.779 0 50 CHAA NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 95100086 NYPGKAOOMJWNAL-UHFFFAOYSA-N 278.764 3.788 0 50 CHAA CCCCNC[C@H]1COc2c(C)ccc(C(C)C)c2C1=O 96026815 PTTGTFKNALLHOF-AWEZNQCLSA-N 289.419 3.699 0 50 CHAA C[C@@H](NC(=O)Cc1ccc(O)c(Cl)c1)C1=CCCCC1 827989665 QMPIUIUUSGJZIU-LLVKDONJSA-N 293.794 3.593 0 50 CHAA Cc1noc2ncc(CNC(C)(C)c3ccccc3)cc12 585137249 OONPVUHUJQCUJQ-UHFFFAOYSA-N 281.359 3.556 0 50 CHAA CCCCC(=O)c1cc(Br)ccc1F 65337446 NXVFHYRTBOEYBO-UHFFFAOYSA-N 259.118 3.961 0 50 CHAA in-vitro COc1cc(-c2cccc(C(=O)O)c2)c2ccccc2n1 1875303270 KASNXYSRZJLIBT-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA CCOC(=O)c1ccc(-c2ccccc2C(C)=O)cc1 74937792 DQQVOXHWONJCOZ-UHFFFAOYSA-N 268.312 3.733 0 50 CHAA in-vitro CCN(CC)CCN(C)Cc1ccc(C(C)C)cc1 19637366 PJAPXAQGUUAIRH-UHFFFAOYSA-N 262.441 3.584 0 50 CHAA C/C=C(\CC)C(=O)Nc1ccc2nc(N(C)C)ccc2c1 584908899 GLCKBPDUYVUUFQ-LFYBBSHMSA-N 283.375 3.596 0 50 CHAA Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1C 578560 DDEHGFGGVWUTGA-PKNBQFBNSA-N 252.313 3.922 0 50 CHAA CNCC/C=C1/c2ccccc2COc2ccccc21 2035742 HVKCEFHNSNZIHO-YBEGLDIGSA-N 265.356 3.620 0 50 CHAA world CCCC(=O)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 14838854 GDRVHZMJSJJOAI-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA Cc1ccc(CNc2ccc(C(=O)O)cc2C)cc1 16579082 DLFCTKMNRKUZOO-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA CCCCc1nnc(NC(=O)Nc2ccccc2F)s1 17123532 WDBWENCMJQTIFF-UHFFFAOYSA-N 294.355 3.664 0 50 CHAA Cc1cc(C)c(NC(=O)c2ccccc2C(=O)O)c(C)c1 2900627 WPQWDSYCEPUTEA-UHFFFAOYSA-N 283.327 3.562 0 50 CHAA O=C(Nc1cccc(OC(F)F)c1)c1ccccc1 462391 XINFMUFSHSRQAP-UHFFFAOYSA-N 263.243 3.540 0 50 CHAA Oc1ccc2ccccc2c1-c1nc(-c2ccco2)no1 2325855450 AVJKJVHCBFTOOJ-UHFFFAOYSA-N 278.267 3.855 0 50 CHAA COc1cccc(NC(=O)c2ccccc2Cl)c1 54855 VDCFAQLSVZRGAM-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 153723 CJANOSGDZMADGM-UHFFFAOYSA-N 282.295 3.564 0 50 CHAA biogenic O=C(Nc1ccccc1Br)c1ccc(F)cc1 292157 XZGREDBCEIYUGT-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CC[C@@H](C)Nc1ncnc2c1cnn2-c1ccc(C)cc1C 425600 STHOXMOLNPJMNF-CYBMUJFWSA-N 295.390 3.643 0 50 CHAA c1ccc(-c2ccc(N3CCCCCC3)nn2)cc1 759506 UVNHQTGEWAEWSO-UHFFFAOYSA-N 253.349 3.524 0 50 CHAA Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1 1137760 SHBDXRVWJDGIMX-KRWDZBQOSA-N 265.356 3.625 0 50 CHAA CSc1ccccc1NC(=O)c1cc(C2CC2)on1 2497962 NAAURHKJTVBGKK-UHFFFAOYSA-N 274.345 3.526 0 50 CHAA CCN(CC)CCCCSc1ccc(O)cc1 2880445 MOBBQSSLXNBETK-UHFFFAOYSA-N 253.411 3.606 0 50 CHAA COC(=O)c1cc2ccc(OCCc3ccccc3)cc2[nH]1 4235082 QNJMXXUSLJRYLE-UHFFFAOYSA-N 295.338 3.576 0 50 CHAA CCn1c(CN(C)c2ccccc2)nc2ccccc21 4386063 KWWSXYCFVNTAIJ-UHFFFAOYSA-N 265.360 3.693 0 50 CHAA COC(=O)c1ccc2oc(-c3ccccc3OC)cc2c1 114960537 OJHGAUZPQJJWBX-UHFFFAOYSA-N 282.295 3.895 0 50 CHAA Cc1cc(NC[C@@H]2CCCO2)nc2cc(Cl)ccc12 23634326 LSPVRXNPKQWTFZ-LBPRGKRZSA-N 276.767 3.788 0 50 CHAA CCOc1ccc(-c2c[nH]c(-c3nc(CC)[nH]c3C)n2)cc1 65372632 MVEFQTUMHGQFPF-UHFFFAOYSA-N 296.374 3.736 0 50 CHAA CCC[C@@H](C)c1c(-c2ccccc2)ncn1CCNC(C)=O 65396439 XXOMYMNKUJHGEV-CQSZACIVSA-N 299.418 3.590 0 50 CHAA O=C(O)c1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1 33559133 UHLQBNHANRPRNR-UHFFFAOYSA-N 272.691 3.582 0 50 CHAA O=C(/C=C\c1ccccc1)NC/C=C\c1ccccc1 33858590 MCQDJXMRZFVXCG-BZHJKGMVSA-N 263.340 3.529 0 50 CHAA CC(C)N(C)CCCOc1cccc2ccccc12 95918141 ANKSKOVUIXMBIS-UHFFFAOYSA-N 257.377 3.949 0 50 CHAA Cc1cc(C)c(C(=O)Nc2cnn(C(C)C)c2)c(C)c1 90519301 JTGCGYQFLKGOOH-UHFFFAOYSA-N 271.364 3.642 0 50 CHAA COCCCCSCc1nc2ccccc2nc1C 285168833 SZLJOHNGSIFEAX-UHFFFAOYSA-N 276.405 3.598 0 50 CHAA CS[C@@H]1CC[C@@H](N[C@H]2CCCc3nc(C)sc32)C1 685939702 ZORGCWCTMYEGRR-WZRBSPASSA-N 282.478 3.703 0 50 CHAA Cc1ncc(C(=O)N(C)[C@H](C)c2ccccc2)c(C(C)C)n1 170618338 OTZFMJZBWSPCMP-CYBMUJFWSA-N 297.402 3.742 0 50 CHAA O=C(Nc1ccccc1C(=O)O)c1ccc(C2CC2)cc1 585100283 ORZXLLUGDDAIAJ-UHFFFAOYSA-N 281.311 3.515 0 50 CHAA Fc1cc(-c2ncnc3ccccc23)c2ncccc2c1 1506410093 JFSMUUGMCSSNRU-UHFFFAOYSA-N 275.286 3.984 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1 475626 YWZVFYRLCHDERV-WEVVVXLNSA-N 272.735 3.695 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1cccc2nc(O)[nH]c12 1772816140 KJCLWYSQKSWTQS-UHFFFAOYSA-N 274.707 3.603 0 50 CHAA CC(=O)Nc1ccc(OCc2cccc(Cl)c2)cc1 5347027 OZAPLZQPUNVHOQ-UHFFFAOYSA-N 275.735 3.877 0 50 CHAA Cc1ccccc1CC[C@H]1CCCN(C(=O)C2(C)CC2)C1 12715348 HWKLYYNCTSOLJP-MRXNPFEDSA-N 285.431 3.966 0 50 CHAA Cc1ccc(-c2ccc([C@H]3CNC(=O)C3)cc2)cc1C 1857738487 KCXUSSHBZZGSLK-QGZVFWFLSA-N 265.356 3.574 0 50 CHAA Cc1nc(-c2ccc(Br)cc2)cs1 124767 OHDZDHHETRGNRY-UHFFFAOYSA-N 254.152 3.881 0 50 CHAA in-vitro O=C(COc1ccc(F)cc1)c1c[nH]c2ccccc12 4487283 DIKKCMFAVMDNDM-UHFFFAOYSA-N 269.275 3.569 0 50 CHAA CCCn1cc(NC(=O)c2ccc(C3CCC3)cc2)cn1 252478772 AUXSGLMHTRZZRI-UHFFFAOYSA-N 283.375 3.813 0 50 CHAA CC[C@H](C(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 263921448 FYPZSMLBVMDJNC-SFHVURJKSA-N 294.398 3.766 0 50 CHAA O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12 28113 JXTHEWSKYLZVJC-UHFFFAOYSA-N 291.306 3.790 0 50 CHAA biogenic,in-vitro CCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1 146153 DVGHWZHIJJXDAW-VAWYXSNFSA-N 295.338 3.515 0 50 CHAA O=C(NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 235875 KBGLWWLXUAGOCS-UHFFFAOYSA-N 294.181 3.966 0 50 CHAA biogenic O=C(NC1CCCC1)c1ccc(Cl)c(Cl)c1 288813 HYDMYTZYEQXHMG-UHFFFAOYSA-N 258.148 3.666 0 50 CHAA O=C(Nc1ccncc1)c1cc(Cl)ccc1Cl 434561 WNPUIQVGPIGVRE-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA C[C@@H](NC(=S)Nc1ccccc1)c1cccs1 858583 VPBKMESCEAYGDR-SNVBAGLBSA-N 262.403 3.796 0 50 CHAA CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12 968338 ISFHAYSTHMVOJR-IBGZPJMESA-N 261.368 3.921 0 50 CHAA world COc1ccccc1Cc1noc(-c2ccc(C)cc2)n1 1212779 OQVGXQRYHSUBRQ-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA Cn1c(-c2ccc(Br)o2)nc2ccccc21 2450358 UANYWSTWMGECJO-UHFFFAOYSA-N 277.121 3.596 0 50 CHAA COc1ccc([C@@H](C)NC(=O)Nc2ccc(C)cc2)cc1 6725553 KHPMLEPLYOTCRN-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA O=C(NCc1cccc(Cl)c1)Nc1ccccc1F 6729848 RWDDPDFBUWNNFO-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA CCCc1nnc2sc([C@@H](CC)c3ccccc3)nn12 8392248 KJIXXVQNFXLPNL-LBPRGKRZSA-N 286.404 3.680 0 50 CHAA C[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1 14194841 KQGFYWOIUPVNBT-AOOOYVTPSA-N 274.191 3.603 0 50 CHAA Cc1nc(-c2ccncc2)ncc1[C@H](C)NC1CCCCC1 15070041 MLYJAHMWLJYWLU-ZDUSSCGKSA-N 296.418 3.830 0 50 CHAA Cc1cc(C)cc(C(=O)Nc2cc(C(C)(C)C)on2)c1 16580757 GJRILPVMYUPWMX-UHFFFAOYSA-N 272.348 3.841 0 50 CHAA Cc1nc(C(=O)Nc2c(Cl)cccc2Cl)co1 22538148 AWJMFJWCKRCZKP-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA O=Cc1cccc(OC(=O)c2c(F)cccc2Cl)c1 31975922 KQORINAUAGPHGF-UHFFFAOYSA-N 278.666 3.511 0 50 CHAA CC[C@H](Nc1ccc2cc[nH]c2n1)c1ccncc1 72149832 UIQWFNMJMNJMOG-ZDUSSCGKSA-N 252.321 3.521 0 50 CHAA Cc1ccsc1CN1CCCC[C@@H]1CCn1ccnc1 77339312 YJNGWELNXDMMAZ-OAHLLOKOSA-N 289.448 3.698 0 50 CHAA C[C@H]1CCN(Cc2c(F)ccc(Cl)c2Cl)C1=O 95526156 VEABGJQQIGNTFR-ZETCQYMHSA-N 276.138 3.501 0 50 CHAA CC(C)(C)OC(=O)N1Cc2ccc(Cl)cc2C1 98213391 JJFMSBCYYHKSBX-UHFFFAOYSA-N 253.729 3.591 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 105248000 IZDKSFJXJNRJJR-DZHMOHBCSA-N 275.779 3.658 0 50 CHAA COCN(C[Si](C)(C)C)[C@@H](C)c1ccccc1 169747037 FRQGYHCIEIDEAD-ZDUSSCGKSA-N 251.446 3.531 0 50 CHAA in-vitro COC(=O)[C@](C)(Cc1ccccc1)[Si](C)(C)C 169831385 QRHKQRAOKLHQNQ-AWEZNQCLSA-N 250.414 3.501 0 50 CHAA CCc1nc(C)c([C@@H](C)Nc2ccc(OC)nc2)s1 170591800 LNUKOKWWXOVHPY-SECBINFHSA-N 277.393 3.591 0 50 CHAA CCCNc1ccccc1NC(=O)[C@H](C)C1CCOCC1 170611307 BZXXTNYKIVQPAV-CYBMUJFWSA-N 290.407 3.510 0 50 CHAA CCS[C@H]1CCCCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 225422785 CFKFWHWSGPYGCP-JONQDZQNSA-N 295.492 3.947 0 50 CHAA c1ccc(CN(C[C@@H]2CCCOC2)C2CCCCC2)nc1 244626833 FTOANSYITFPJCQ-INIZCTEOSA-N 288.435 3.643 0 50 CHAA O=C(O)CN[C@@H](c1ccccc1)[C@H]1CCCc2ccccc21 263573103 LXNICDSATORWSI-HKUYNNGSSA-N 295.382 3.522 0 50 CHAA C[C@@H](c1ccc(-c2cncc(C(C)(C)O)c2)cc1)N(C)C 426369822 AHSWTZMMOFBVOM-ZDUSSCGKSA-N 284.403 3.599 0 50 CHAA CC(C)C[C@@H](NC(=O)c1cccn1C1CC1)c1cccnc1 534591438 PUATUNHHENCDSU-MRXNPFEDSA-N 297.402 3.735 0 50 CHAA O=C(c1noc2c1CCCC2)N(c1ccccc1)C1CCC1 585134351 OXEHZBZRNFIJQP-UHFFFAOYSA-N 296.370 3.753 0 50 CHAA Cc1nsc(C)c1NC(=O)N[C@H]1CC12CCCCC2 606444423 XQWYDVDNOPCOMM-NSHDSACASA-N 279.409 3.604 0 50 CHAA C[C@H]1CC(C)(C)CN1C(=O)Cc1ccc(Cl)c(F)c1 857537803 CWXAZEHAYSOUFF-JTQLQIEISA-N 283.774 3.669 0 50 CHAA CCc1nccn1C[C@H](C)NCc1ccc2c(c1)CCCC2 1506415500 OXZHUJPJGXKCMU-HNNXBMFYSA-N 297.446 3.503 0 50 CHAA Cc1ccc(-c2cccnc2)cc1OC[C@@H]1C[N@]1CC1CC1 1875381364 RYDVANJEGYVSHX-RXVVDRJESA-N 294.398 3.530 0 50 CHAA CSCc1ccc(C(=O)Nc2cccnc2SC)o1 1940194722 JOEZMZHWBKTHAL-UHFFFAOYSA-N 294.401 3.512 0 50 CHAA CCN(CC)C(=O)c1cccc(-c2cccc3[nH]ncc23)c1 2100482314 QEFOIWYHBKPEPL-UHFFFAOYSA-N 293.370 3.712 0 50 CHAA O=C(Nc1cccnc1)c1cc(Cl)ccc1Cl 30114 RGCLOQRSJMNSPX-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA COc1cccc(NC(=O)c2ccc(Cl)cc2)c1 54856 GQLQHVBXJPGBSM-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA COc1ccc(NC(=O)C[C@H](C)c2ccccc2)c(OC)c1 302764 CCUGCUXIOIAURK-ZDUSSCGKSA-N 299.370 3.836 0 50 CHAA CC[C@@](C)(NC(=O)c1ccccc1)c1ccccc1 393366 PGYZQHXTJVDDBU-QGZVFWFLSA-N 253.345 3.742 0 50 CHAA CN(C)c1ccc(NC(=O)CCC2CCCC2)cc1 476640 WIYXYLKLXPQLHV-UHFFFAOYSA-N 260.381 3.662 0 50 CHAA Cc1cc(C)cc(C(=O)Nc2ccc(Cl)cn2)c1 558421 BMIKSGDTJAGOFP-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA Cc1nc(N2CCC[C@@H](C)C2)c2c3c(sc2n1)CCC3 2876261 YLZIXKMUQNUBTG-SNVBAGLBSA-N 287.432 3.725 0 50 CHAA O=C(Cc1ccc(F)cc1)NC1CCCCCCC1 4740562 DYPMLPLEUFZLRF-UHFFFAOYSA-N 263.356 3.597 0 50 CHAA CC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1 4815939 AUNNRIKJKOIERR-CSKARUKUSA-N 266.300 3.539 0 50 CHAA O=C(Nc1ccccc1Cl)[C@H]1OCCc2ccccc21 4840111 UVDDESJGOPUISD-HNNXBMFYSA-N 287.746 3.593 0 50 CHAA CCCOc1ccccc1NC(=O)c1cccs1 4841450 ICCCFAPAOHOJLC-UHFFFAOYSA-N 261.346 3.789 0 50 CHAA Cc1cccc(CN2CCN(c3cc(C)ccc3C)CC2)c1 4980980 RHLSDHLQMWAOGZ-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA CCOc1ccccc1-c1nc(-c2ccccc2)no1 6703477 HFOZXCMJIZUJQS-UHFFFAOYSA-N 266.300 3.802 0 50 CHAA Cc1scc(C(=O)N2CCCCCCC2)c1C 6726139 RMAQEGOEPQGGJO-UHFFFAOYSA-N 251.395 3.771 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)NCc2ccccc2C)c(C)c1 8040889 POYDMYLVMCBGKU-MRXNPFEDSA-N 297.398 3.696 0 50 CHAA O=C(Nc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2 101835084 QEYVKPIUSUXVTC-GARJFASQSA-N 294.192 3.824 0 50 CHAA Cc1ccc(C(C)(C)C[C@H](C)NCc2cccnc2)o1 22034652 BEUOJAQGJMVKIM-ZDUSSCGKSA-N 272.392 3.829 0 50 CHAA Cc1cccc([C@@H]2CCCN(C(=O)c3ccccc3O)C2)c1 67965799 IPICAKCUDZMLMV-MRXNPFEDSA-N 295.382 3.720 0 50 CHAA O=C(Nc1cccc2cccnc12)c1ccc(F)cc1 290574 MJUMNSKVSKDCLR-UHFFFAOYSA-N 266.275 3.626 0 50 CHAA CC1(F)CC(N[C@@H](c2ccc(F)cc2)c2ccccn2)C1 453245171 ZYUHALFFHJEHTN-WIHSUSGWSA-N 288.341 3.790 0 50 CHAA COc1ccccc1-c1nc2c(C)nn([C@@H](C)C3CC3)c2[nH]1 48385454 VHMUAUVKPUREKN-NSHDSACASA-N 296.374 3.714 0 50 CHAA c1cc(-c2ccc3c(c2)OCCO3)ccc1CN1CCCC1 96151319 SBRCTSRXCUDNCV-UHFFFAOYSA-N 295.382 3.721 0 50 CHAA COc1ccc(F)c(CN[C@H](C)c2ccc(C)o2)c1 294101344 MJLHMLTXMXFEKV-LLVKDONJSA-N 263.312 3.587 0 50 CHAA O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@@H]2CCCC[C@@H]21 334157210 UABKPNBWBBZDMR-OLZOCXBDSA-N 285.323 3.526 0 50 CHAA Cc1csc(-c2ccc(N[C@H](C)[C@H]3CCOC3)cc2)n1 183014525 DDBGAWCCOVNMDT-OCCSQVGLSA-N 288.416 3.955 0 50 CHAA CN(c1nnc(C(F)F)o1)[C@@H]1CCC[C@H]1c1ccccc1 298856634 JGILGTCNPVVVFK-NWDGAFQWSA-N 293.317 3.780 0 50 CHAA CC[C@@H]1CC[C@@H](c2nnc([C@H]3CCO[C@@H]3C(C)(C)C)o2)O1 299743593 LNGGWAGUHOZXTL-VOAKCMCISA-N 294.395 3.618 0 50 CHAA COc1cccnc1CSC[C@H]1C[C@@H](OC(C)(C)C)C1 1875298902 RJFMAWSNXJUXDH-BETUJISGSA-N 295.448 3.917 0 50 CHAA CCCN(Cc1cnc(SC)nc1)Cc1ccsc1 952986726 JZULZLAUGILFOU-UHFFFAOYSA-N 293.461 3.672 0 50 CHAA Cc1nc(C)c(CSCc2ccccn2)s1 170592243 QKLBOOLANWBKDZ-UHFFFAOYSA-N 250.392 3.588 0 50 CHAA CCn1cc(C=C(Cl)c2nc3c(F)cccc3[nH]2)cn1 1857530709 KQOJZOBNLNZVPZ-UHFFFAOYSA-N 290.729 3.655 0 50 CHAA Nc1ccc2c(c1)Cc1cc(Br)ccc1-2 154502 RJWYTISHBMNMOZ-UHFFFAOYSA-N 260.134 3.603 0 50 CHAA in-vitro C[C@H]1C[C@H]1C(=O)Nc1ccc(Br)c(Cl)c1 13325698 JMMOHJFTXZZVDU-POYBYMJQSA-N 288.572 3.697 0 50 CHAA O=C(C[C@H](C(=O)O)c1c[nH]c2ccccc12)c1ccccc1 350706 SJVMWLJNHPHNPT-AWEZNQCLSA-N 293.322 3.609 0 50 CHAA in-vitro Cc1cc(NC(=O)c2ccoc2C2CC2)ccc1CN(C)C 458266817 PCAVYLBJGIHSBV-UHFFFAOYSA-N 298.386 3.779 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCCCC1 38337 OPLFSCFCNDCWDW-UHFFFAOYSA-N 272.270 3.723 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccco1 139398 QARNMUZWJBKPSJ-UHFFFAOYSA-N 255.195 3.551 0 50 CHAA Nc1nnc(SCc2c(Cl)cccc2Cl)s1 141710 GRRLYGYAFVUVSP-UHFFFAOYSA-N 292.216 3.719 0 50 CHAA O=C1C[C@H](c2ccccc2)Sc2nc3ccccc3n21 240038 GXFUOCQAEIOYDU-CQSZACIVSA-N 280.352 3.914 0 50 CHAA CCOc1ccc(NC(=O)CCC2CCCC2)cc1 376348 DYYGOYVOHTYALR-UHFFFAOYSA-N 261.365 3.994 0 50 CHAA CC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 442598 FTEADKODNNCGGW-OAHLLOKOSA-N 297.354 3.590 0 50 CHAA Cc1ccc(CNC(=O)/C=C/c2ccccc2Cl)cc1 443894 MEDOTMFHDXHOLQ-ZHACJKMWSA-N 285.774 3.978 0 50 CHAA COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1 1017210 ZXCXWTFANXRDTI-UHFFFAOYSA-N 287.384 3.598 0 50 CHAA CCc1cc2c(Nc3ccc(C(=O)O)cc3)ncnc2s1 1291401 WSKFGLJPTONFLC-UHFFFAOYSA-N 299.355 3.696 0 50 CHAA Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)O 4653525 MZLWBWYJWTUSEU-UHFFFAOYSA-N 260.333 3.754 0 50 CHAA O=C(Nc1cccc(-c2csnn2)c1)c1cccs1 6697566 GXGGPTVDYVVNNU-UHFFFAOYSA-N 287.369 3.519 0 50 CHAA c1ccc(CCCNCCCc2ccccc2)cc1 13736036 PJRWBXNJMDXTJL-UHFFFAOYSA-N 253.389 3.842 0 50 CHAA O=C(c1cc2c(s1)CCCCC2)N1CCCCC1 16604308 JSTLSGZVBQZTTR-UHFFFAOYSA-N 263.406 3.643 0 50 CHAA Cc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)c(C)c1C 18130627 XWNYEZAFWQJENH-BETUJISGSA-N 295.448 3.563 0 50 CHAA C[C@H]1C=C[C@@H](C)[C@@]23COC[C@@]12CCc1ccccc13 43762074 UQMXLJJIIJHIJU-IHETXDGRSA-N 254.373 3.729 0 50 CHAA COc1ccc(CN(CC(C)C)C(=O)c2ccoc2)cc1 55060795 NPKQRMCVMBFBKO-UHFFFAOYSA-N 287.359 3.587 0 50 CHAA CC(C)CN(C/C=C/c1ccco1)Cc1ccccn1 55132889 JKKDJDWENJSBRC-VMPITWQZSA-N 270.376 3.846 0 50 CHAA Cc1ccc(F)cc1-c1nc(CCc2ccccc2)n[nH]1 65394918 OQFXZXHVZBEBMK-UHFFFAOYSA-N 281.334 3.704 0 50 CHAA Cc1cc2c(c(-c3ccc4occc4c3)c1)O[C@H](CN)C2 67756068 SPMYWLFSCLWVNQ-HNNXBMFYSA-N 279.339 3.670 0 50 CHAA CC(C)c1nccn1[C@@H](C)C(=O)NCCC1=CCCCC1 91625237 SEIZWLXTLLLTMU-AWEZNQCLSA-N 289.423 3.574 0 50 CHAA O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1 95616583 YTRRAUACYORZLX-SJLPKXTDSA-N 282.387 3.784 0 50 CHAA investigational CN(C)CCCOC1(c2ccccc2)CCCCC1 96026671 YMXMSWXYZPHHMD-UHFFFAOYSA-N 261.409 3.814 0 50 CHAA NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 137251179 VBTSSRPPXRITBZ-NSHDSACASA-N 293.288 3.635 0 50 CHAA Cc1noc(C)c1[C@H](C)Nc1noc(-c2ccccc2)n1 157570386 CZNHBLMHHOZCDE-VIFPVBQESA-N 284.319 3.515 0 50 CHAA O=C(Nc1ccsc1Cl)N1CC2(CCCC2)C1 336543341 KATIHIKPBFLQFX-UHFFFAOYSA-N 270.785 3.809 0 50 CHAA Cc1cccc([C@H](NC(=O)C2CCCCCC2)C2CC2)n1 584902256 VZMBXWQNBWEGNN-QGZVFWFLSA-N 286.419 3.928 0 50 CHAA COCCOc1cccc(-c2ccnc3ccccc23)c1 644613825 ARVVDZAXQWQWKK-UHFFFAOYSA-N 279.339 3.927 0 50 CHAA CCc1nnc(S[C@H](C(C)=O)c2ccccc2)s1 657274481 XHGYAUTVHBQCKE-GFCCVEGCSA-N 278.402 3.523 0 50 CHAA Cc1[nH]nc(NCc2csc3ccccc23)c1C 1560593000 KEUHXTXTJFKAQX-UHFFFAOYSA-N 257.362 3.853 0 50 CHAA NCC1(c2ccc(-c3ccc4sncc4c3)cc2)CC1 1875408567 ZHEBIWRBCQDDTR-UHFFFAOYSA-N 280.396 3.954 0 50 CHAA Fc1cccc(-c2cc(OCc3cncs3)ccn2)c1 2325855439 ZYMLOHCEYAORHP-UHFFFAOYSA-N 286.331 3.923 0 50 CHAA CC(C)c1nccc(-c2ocnc2Cc2ccccc2)n1 2356159955 XHTHERBRFSFWGV-UHFFFAOYSA-N 279.343 3.846 0 50 CHAA CCCc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1 148961 OAGADAQPOFULJD-UHFFFAOYSA-N 289.404 3.668 0 50 CHAA CC(C)CNC(=O)c1cc(-c2ccco2)nc2ccccc12 483272 JOFJJLWKHPYOLP-UHFFFAOYSA-N 294.354 3.881 0 50 CHAA Cc1ccc([C@@H](CC(=O)N2CCCC2)c2ccco2)cc1 509635 GFOCEBPWSTYWMJ-MRXNPFEDSA-N 283.371 3.732 0 50 CHAA CC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1 1245471 WKUZVZWTTQNJEO-UHFFFAOYSA-N 299.761 3.696 0 50 CHAA CCOCCOC(=O)Nc1ccc(Cl)c(Cl)c1 2172150 IZBLBWCALRYOKD-UHFFFAOYSA-N 278.135 3.578 0 50 CHAA CN(C)CCCN[C@@H]1CCCC[C@H]1C1=CCCCC1 2273771 YHQYFTPUPICJHP-DLBZAZTESA-N 264.457 3.587 0 50 CHAA O=C(/C=C/c1ccccc1)NCCSC1CCCCC1 2814616 VIQWXLNWKZJTFP-VAWYXSNFSA-N 289.444 3.882 0 50 CHAA O=C(OC1CCCCC1)c1c(F)c(F)c(F)c(F)c1F 2848500 PPVTXNZODMWCAX-UHFFFAOYSA-N 294.219 3.872 0 50 CHAA FC(F)(F)[C@@](F)(Cl)C(Cl)(Cl)Cl 114731972 BFJGKEZYSSAZTR-PVQJCKRUSA-N 253.837 3.824 0 50 CHAA O=C(NCCCOC1CCCC1)c1ccc(Cl)cc1F 61256995 BWLSADXYVWWSCK-UHFFFAOYSA-N 299.773 3.558 0 50 CHAA CN(CCc1ccccn1)Cc1cccc2ccccc12 272257 SLECRCVKIGDLEU-UHFFFAOYSA-N 276.383 3.909 0 50 CHAA COc1ccc(C(=O)c2ccccc2)cc1Br 313322 SGPFOQDTPIYOFM-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA biogenic COc1cccc([C@H]2C[C@@H](C(F)F)n3nc(C)cc3N2)c1 2782790 BZSSGLDTIRUCRE-OLZOCXBDSA-N 293.317 3.563 0 50 CHAA O=C(C1CCCC1)N(Cc1cscn1)c1ccccc1 253417664 DENLHFNNTKPQHQ-UHFFFAOYSA-N 286.400 3.867 0 50 CHAA Cc1ccc(CN[C@@H]2CCCc3c(F)cc(F)cc32)nc1 336213179 JYOIOQCDCIKNGQ-QGZVFWFLSA-N 288.341 3.835 0 50 CHAA c1ccc2oc(CN3CCC(Cn4ccnc4)CC3)cc2c1 97259230 NIMHVZHBPGPAAB-UHFFFAOYSA-N 295.386 3.542 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)Nc1c(C)cccc1OC 299797626 OWAPCVXURINOOZ-AWEZNQCLSA-N 288.391 3.966 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1cc(Cl)ccc1C 822699230 GPWFGCGNRMMCSE-LBPRGKRZSA-N 264.756 3.831 0 50 CHAA Fc1cc(Cl)cc(Cl)c1I 67794445 IXLCBEUUYUEHEM-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA COc1ccc(CNc2ccc(Cl)nc2C)c(OC)c1 193344435 UJGXKJKHAFPKGT-UHFFFAOYSA-N 292.766 3.673 0 50 CHAA CC(C)(C)NC(=O)Nc1cccc(C(F)(F)F)c1 3086029 ZKSHCOXJNZVCJP-UHFFFAOYSA-N 260.259 3.625 0 50 CHAA CCCNC(=O)c1ccc(-c2ccc(F)c(C)c2O)cc1 1772705683 YWBLVBOWKDDGNH-UHFFFAOYSA-N 287.334 3.647 0 50 CHAA CCC[C@@H](O)c1ccc(-c2cccc3nc(O)[nH]c23)cc1 1857713556 PHXQOCKBBHWCIH-OAHLLOKOSA-N 282.343 3.769 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3)cc2O)cc1 215849776 OPEUENINDJXAIV-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA in-vitro CC1(CN2CCO[C@H](c3ccccc3Cl)C2)CCC1 252482296 DCOHQEPFPNTPEY-HNNXBMFYSA-N 279.811 3.904 0 50 CHAA C[C@@H](c1cccnc1)N(C)C(=O)c1cc(Cl)ccc1F 68170264 JGCSFLZIXNVWPX-JTQLQIEISA-N 292.741 3.707 0 50 CHAA CCn1ncc(-c2ccc(C(C)(C)C)cc2)c1C(=O)O 534657486 XMSUJVSJNAIIQE-UHFFFAOYSA-N 272.348 3.566 0 50 CHAA CCOc1ccc(NCc2nc3ccccc3n2C)cc1 111482 KVHGQGXLKHHWEP-UHFFFAOYSA-N 281.359 3.584 0 50 CHAA CCNC(=O)N1c2cc(C)ccc2C(C)=CC1(C)C 169833 SCWAILPERVWDOP-UHFFFAOYSA-N 258.365 3.726 0 50 CHAA Cc1nc(Cl)c2c3c(sc2n1)C[C@H](C)CC3 332983 DNHPYCAMLHXYLU-ZCFIWIBFSA-N 252.770 3.778 0 50 CHAA COc1ccccc1NC(=O)Nc1c(C)cccc1C 398074 ZKJRFJOODYTUMB-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)[C@H]1C[C@H]1c1ccccc1 441608 ICQOAWOCSOHASF-STQMWFEESA-N 273.282 3.707 0 50 CHAA O=C(C[C@@H](Cc1ccccc1)c1ccco1)N1CCCC1 488835 JROCYBGKCQAODK-MRXNPFEDSA-N 283.371 3.618 0 50 CHAA biogenic c1ccc2c(CCNCc3c[nH]c4ccccc34)c[nH]c2c1 2738721 RNQKFVUQTYKTMI-UHFFFAOYSA-N 289.382 3.982 0 50 CHAA COc1cccc(OCCCOc2cccc(C)c2)c1 2904590 BNVBMZXPANNNGO-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA COc1cccc(NC(=O)C[C@H](C)c2ccccc2)c1 2993226 VGOCZGSMTCPPJL-ZDUSSCGKSA-N 269.344 3.828 0 50 CHAA CCN(Cc1ccccc1)C1=CC(=O)OC12CCCCC2 4784840 FDIJOKVTGOMYDU-UHFFFAOYSA-N 285.387 3.652 0 50 CHAA CC[C@H]1CCCCN1C(=O)/C(C)=C\c1ccccc1 4918383 AHIZHALHZLRDQL-FIPLFPIMSA-N 257.377 3.881 0 50 CHAA O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1oc1ccccc12 5129915 YSCRTZZQYTWUSN-UHFFFAOYSA-N 296.713 3.990 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)Nc2ccccc2)cc1 6699663 VTNLBNAWZLMLRK-CYBMUJFWSA-N 284.359 3.968 0 50 CHAA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(OC)cc1 14013283 ZTENOSWMFZVQIF-KRWDZBQOSA-N 299.370 3.800 0 50 CHAA c1csc(CNCCc2c[nH]c3ccccc23)c1 19797600 MKSYHZONULKPFE-UHFFFAOYSA-N 256.374 3.562 0 50 CHAA O[C@@H](CNCc1ccc(-c2ccccc2)o1)c1ccccc1 19872322 PIDCUNKRRFRBPG-SFHVURJKSA-N 293.366 3.770 0 50 CHAA COc1cc(-c2ccc(C(=O)O)cc2C)ccc1F 65350988 SSCYIDRIPCVRIM-UHFFFAOYSA-N 260.264 3.508 0 50 CHAA in-vitro Cc1ccc([C@@H](C)CCN2CCC(c3cc[nH]n3)CC2)o1 97505378 LWNFWXMYJVFGOQ-ZDUSSCGKSA-N 287.407 3.684 0 50 CHAA O=C(O)CCc1c(Cl)cc(Cl)cc1Cl 116604840 XSQMDTCXPZWEMT-UHFFFAOYSA-N 253.512 3.664 0 50 CHAA c1ccc2cc(CNc3ccc4[nH]nnc4c3)ccc2c1 139519312 ARAFICDGRJWAIQ-UHFFFAOYSA-N 274.327 3.723 0 50 CHAA Cn1c(NCc2ccccc2)nc2c(Cl)cccc21 170596734 QWJDCOGWSQONOX-UHFFFAOYSA-N 271.751 3.839 0 50 CHAA Cc1ccc(CCC(=O)N[C@@H](C)c2cncs2)c(C)c1 170605891 WGGXFDYMUXFKSM-ZDUSSCGKSA-N 288.416 3.570 0 50 CHAA CN(Cc1cccc2cccnc12)C[C@H]1CCOC(C)(C)C1 216013484 PLTYVQDQPGHEBV-HNNXBMFYSA-N 298.430 3.872 0 50 CHAA CCc1cc(Cl)c(Cl)cc1OC(=O)CCCOC 225442662 GUOXLUOTRAWVPW-UHFFFAOYSA-N 291.174 3.888 0 50 CHAA C[C@H]1C[C@@H](Nc2cccc(C[S@](C)=O)c2)CC[C@H]1C 230466106 QPMCOMMUNDISSV-YGOSVGOTSA-N 279.449 3.802 0 50 CHAA Cc1cc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)c(C)s1 246791617 JDTDHCMETNOFLH-SNPRPXQTSA-N 293.432 3.583 0 50 CHAA CCCCSCCC(=O)N(C1CCC1)C1CCC1 253419675 FTCODAGNRQDDEL-UHFFFAOYSA-N 269.454 3.843 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C[C@@H](O)C[C@@H]12 257358254 SLNMIOMHGWEGBR-LRMKFPBYSA-N 286.415 3.912 0 50 CHAA O=C(CC1(c2ccccc2)CCNCC1)c1ccccc1 601013404 UHISQLGJMKFRAP-UHFFFAOYSA-N 279.383 3.581 0 50 CHAA Fc1ccc(Br)c2[nH]c3c(c12)CCCC3 675077185 ZVFKHZRMJYBUFW-UHFFFAOYSA-N 268.129 3.948 0 50 CHAA C[C@H](NCCCC1(O)CCC1)c1coc2ccccc12 863982559 SZWOYUMGJUSNAF-ZDUSSCGKSA-N 273.376 3.779 0 50 CHAA COc1ccc(CN(C)Cc2cc(O)ccc2Cl)cc1 1655309728 QVBBCSOUUXISIN-UHFFFAOYSA-N 291.778 3.686 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@@H]2CCC[C@H]21 1875296896 UCEGWKMXMYPCFE-JOYOIKCWSA-N 297.761 3.671 0 50 CHAA Cc1cc(-n2cccc2)ccc1-c1ccncc1F 2325854382 BALYGVYFSCFLFL-UHFFFAOYSA-N 252.292 3.987 0 50 CHAA CCc1cccc(C)c1NC(=O)COc1cccc(C)c1 128353 JIKUCXNOEXHIPB-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccccc1 177054 GIHHWZDCEABATP-GXDHUFHOSA-N 283.714 3.685 0 50 CHAA Cc1cccc2c1S[C@@H]1CCCC[C@@H]1OC(=O)N2 269068 WDJHSLNMSZQCRD-NWDGAFQWSA-N 263.362 3.960 0 50 CHAA Clc1ccc(OCc2cn3ccccc3n2)cc1 312253 LHMYGPYGPULBEB-UHFFFAOYSA-N 258.708 3.567 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 446965 OOEUDRFGNWLCAF-WMLDXEAASA-N 283.371 3.721 0 50 CHAA O=C(CSc1ccccc1)Nc1cccc(F)c1 578052 XAQFCCOZOCSSBT-UHFFFAOYSA-N 261.321 3.557 0 50 CHAA Cc1c(Cl)cccc1NC(=S)N[C@@H](C)[C@H]1CCCO1 610882 RUSITCCXIASVBN-GXFFZTMASA-N 298.839 3.502 0 50 CHAA COc1cccc(NC(=S)Nc2ccccc2OC)c1 618646 LDTXTIFHKHUUBM-UHFFFAOYSA-N 288.372 3.513 0 50 CHAA CCCCOC(=O)Nc1ccc(C(=O)OCCC)cc1 1770657 QFXKEONBLIHIES-UHFFFAOYSA-N 279.336 3.602 0 50 CHAA Cc1cc(O[C@H](C)c2n[nH]c(=S)n2C)cc(C)c1Cl 2522233 WPDKZGFYSUMDLJ-SECBINFHSA-N 297.811 3.888 0 50 CHAA in-vitro COc1ccc(C(=O)Nc2cccc(C)c2)cc1Cl 4541797 GZWQVOGFYZTXLJ-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCCC[C@@H](CC)C(=O)Nc1ccc2c(c1)OCCO2 4902012 IIAGIGHRMXXKRS-GFCCVEGCSA-N 277.364 3.613 0 50 CHAA COc1cccc2sc(NC(=O)C3CCCCC3)nc12 6458220 UJRDJKTYPZHQIG-UHFFFAOYSA-N 290.388 3.824 0 50 CHAA C[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)Nc1ccccc1 12383791 ZUSGNHXVBOLLKW-BBRMVZONSA-N 297.354 3.520 0 50 CHAA Fc1ccccc1OCCCn1cnc2ccccc21 13281909 AZOUDYDHEHFMHZ-UHFFFAOYSA-N 270.307 3.645 0 50 CHAA CN(C)CCOc1ccccc1-c1cccc2cccnc12 96149116 UEUNJHLELOIMTK-UHFFFAOYSA-N 292.382 3.842 0 50 CHAA COCc1cccc(N[C@H]2CCc3c(cccc3OC)C2)c1 192446563 JIOGYDLJDKGGLS-KRWDZBQOSA-N 297.398 3.811 0 50 CHAA CCN(C(=O)Cc1csc(-c2ccccc2)n1)C(C)C 298878193 ZJTQALRESWFUSO-UHFFFAOYSA-N 288.416 3.610 0 50 CHAA C[C@@H](NC(=O)NC1CCC1)c1ccccc1C(F)(F)F 337510489 LMJHXDAPHWTJPH-SECBINFHSA-N 286.297 3.618 0 50 CHAA Oc1cccc(CNCC2(C3CC3)CCC2)c1Cl 339313929 FCHGDZJGMSISGM-UHFFFAOYSA-N 265.784 3.716 0 50 CHAA C[C@@H]1C[C@H]1C(=O)N1CCc2sccc2[C@H]1c1ccccc1 685939484 MSQNGLNDSYJGFW-SRCQZFHVSA-N 297.423 3.878 0 50 CHAA CSc1cccc(CN(C(=O)[C@H](C)SC)C(C)C)c1 1506416862 GRXDWJWDVRABIH-LBPRGKRZSA-N 297.489 3.897 0 50 CHAA CC(C)c1ccccc1[C@H](C)NC(=O)C[C@@H]1OCC[C@H]1C 1875353683 CCKIDWFDFDPPTA-KEYYUXOJSA-N 289.419 3.802 0 50 CHAA COc1ccc(-c2ocnc2CC2CC2)c(F)c1F 2356153743 SQUJDLDQUQAQDB-UHFFFAOYSA-N 265.259 3.581 0 50 CHAA CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1Cl 48701 SJZLFUWJWDEEPZ-UHFFFAOYSA-N 277.147 3.714 0 50 CHAA CCc1ccc(NC(=O)COc2ccccc2C)cc1 130095 XVRJFRUPDXHBAU-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1ccc(CSCc2ccc(C(=O)O)o2)cc1 266751 WYLCOKVKQDPXQZ-UHFFFAOYSA-N 262.330 3.720 0 50 CHAA Cc1cccc(NC(=S)NCCc2ccccc2)c1C 306815 XLDQBYVUDRXPOO-UHFFFAOYSA-N 284.428 3.833 0 50 CHAA C[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2)C1 396448 RQFMTTGJTNJNCD-JTQLQIEISA-N 252.745 3.604 0 50 CHAA CC(C)Sc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3 506853 RRDPBFMXVXYHPR-QMMMGPOBSA-N 293.461 3.899 0 50 CHAA OCCn1c2ccccc2c2cc(Br)ccc21 2496788 HDOHTOGBOBSSHU-UHFFFAOYSA-N 290.160 3.549 0 50 CHAA CCOC(=O)c1cc2cc(Cl)cc(Cl)c2[nH]1 2506067 CJYGKZGQACYLTI-UHFFFAOYSA-N 258.104 3.651 0 50 CHAA CSc1ccccc1C(=O)Nc1cccc([C@@H](C)O)c1 2877150 ULNGVBWNGWYMAV-LLVKDONJSA-N 287.384 3.714 0 50 CHAA OCc1ccccc1Oc1ccc(Br)cc1F 4091827 RDUMJTFKMKIZEU-UHFFFAOYSA-N 297.123 3.873 0 50 CHAA CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(C)cc1 4292066 ZYUXGACKUGQTGM-GOSISDBHSA-N 296.345 3.832 0 50 CHAA O=c1[nH]c(/C=C\c2ccccc2Cl)nc2ccccc12 4702232 GVTQWTBKPKRCFL-KTKRTIGZSA-N 282.730 3.747 0 50 CHAA O=C(O)c1cc(-c2ccc(F)cc2)nc2ccc(F)cc12 5007308 DLTHWCUZIHGUBY-UHFFFAOYSA-N 285.249 3.878 0 50 CHAA CCCCSc1nnc2c(n1)[nH]c1c(C)cccc12 6359816 ZBEHPFDFWLEADO-UHFFFAOYSA-N 272.377 3.707 0 50 CHAA COC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2 6563418 VZMTURSXSFGPGI-JTQLQIEISA-N 252.379 3.686 0 50 CHAA CCc1nc(NCc2ccccn2)c2cc(C)sc2n1 41090666 FGSRMUBXOAOCFH-UHFFFAOYSA-N 284.388 3.569 0 50 CHAA CCNc1nc(Nc2cccc(O)c2)nc2ccccc12 41147334 KUUUCBZURGJCDO-UHFFFAOYSA-N 280.331 3.511 0 50 CHAA COc1cccc(-c2cc3ccc(N(C)C)cc3c(N)n2)c1 43195660 SSNNAZIMPALQIR-UHFFFAOYSA-N 293.370 3.559 0 50 CHAA Cc1cccnc1C[C@@H](C)N(C)Cc1cccs1 65489695 IAZABEFLNPNGRN-CYBMUJFWSA-N 260.406 3.515 0 50 CHAA FC(F)(F)c1ccccc1Cn1ccnc1C1CC1 67676908 RIAWJEQWYBWKFH-UHFFFAOYSA-N 266.266 3.828 0 50 CHAA CCC(CC)CC(=O)N1CC[C@H]1c1ccc(F)cc1 71552203 BJRVRZHWMNXWRG-HNNXBMFYSA-N 263.356 3.925 0 50 CHAA Cc1nc(CN2CCCC[C@@H]2CCc2ccccc2)co1 72425603 QFRDELOMDPKDFK-GOSISDBHSA-N 284.403 3.970 0 50 CHAA C[C@@H](NC1CCC(C(=O)O)CC1)c1ccc(F)cc1Cl 86735691 LLWPYZAINKWGTL-GRZMOONWSA-N 299.773 3.773 0 50 CHAA CCOCCOc1ccc(Br)cc1Cl 138196954 JEYGIMZWNABSOT-UHFFFAOYSA-N 279.561 3.518 0 50 CHAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@H]1C[C@H]2CC[C@H]1O2 225510239 TUYPUPLZXBOFKD-GQAVTEOGSA-N 296.414 3.763 0 50 CHAA C[C@@H]1CCC[C@@H](OCC(=O)N2CCC[C@H]2C2CCCC2)C1 241588205 PATINMGCBUPUQC-OIISXLGYSA-N 293.451 3.763 0 50 CHAA CCOC(=O)c1cc(OC(F)F)cc(Cl)c1Cl 263623095 DOBGHYYIXIVVKN-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA CC1(C)CC[C@H]1NC1CCN(Cc2ccc(F)cc2)CC1 793519758 CPUTYPBGSSQQSB-QGZVFWFLSA-N 290.426 3.568 0 50 CHAA COc1ccccc1-c1cnnc(Nc2ccc(O)cc2)c1 952876503 SZVGFJKMHGNWPL-UHFFFAOYSA-N 293.326 3.601 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1O 64014 CJFFGRHEAFMPSX-JXMROGBWSA-N 273.719 3.698 0 50 CHAA biogenic CCc1ccccc1NC(=O)c1c(OC)cccc1OC 242334 YTKPHELBDRTSAP-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA COc1ccc(Cl)cc1NC(=O)/C=C/c1ccco1 309812 GIDFIXGPJRUEND-FNORWQNLSA-N 277.707 3.594 0 50 CHAA CCc1ccc(NC(=O)COc2cc(C)ccc2C)cc1 317160 FMQBGVSLUVCKMV-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA Cc1ccc(C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1 453246 RJZGITLQJMZFAU-UHFFFAOYSA-N 282.339 3.652 0 50 CHAA C=Cc1cccc(NC(=O)c2ccc(OC)cc2)c1 467102 VUHUHMYVQTYPPY-UHFFFAOYSA-N 253.301 3.591 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)c1ccccc1 476711 ZXGNEZFCKCQOLF-HOTGVXAUSA-N 281.399 3.928 0 50 CHAA O=C(O)c1cccc(OCc2ccc(Cl)cc2)c1 505566 HAJZIYOAOZVAIJ-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA in-vitro Cc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C 617054 ROXIURQQMKJYJX-UHFFFAOYSA-N 294.354 3.683 0 50 CHAA Cc1cc(OCC(=O)N2[C@H](C)CCC[C@H]2C)ccc1Cl 3366049 PVJNYVBOFTZEBW-CHWSQXEVSA-N 295.810 3.817 0 50 CHAA O=C(COc1ccccc1)OC12CC3CC(CC(C3)C1)C2 4159926 GPFUBZVTFZGIMT-UHFFFAOYSA-N 286.371 3.577 0 50 CHAA C[C@@H]1CCc2c(sc3nc(S)[nH]c(=S)c23)C1 4204856 IJLMMUJHXJBGAF-RXMQYKEDSA-N 268.432 3.767 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(OC(C)C)cc2)cc1 4841472 GVFPSBHMZAMTMH-UHFFFAOYSA-N 299.370 3.664 0 50 CHAA CCCNC(=O)c1cc2c(ccc3ccccc32)o1 4906940 QJLMYHQHSURPAX-UHFFFAOYSA-N 253.301 3.726 0 50 CHAA Fc1ccccc1CC1CCN(Cc2nccs2)CC1 20572584 OEVJLIRXBWWCDI-UHFFFAOYSA-N 290.407 3.737 0 50 CHAA O=C(c1ccc[nH]1)N(Cc1ccsc1)Cc1ccco1 55100433 XWMSIUZRPILDPJ-UHFFFAOYSA-N 286.356 3.512 0 50 CHAA O=C(NC[C@H](c1ccccc1)C1CCCC1)c1cccnc1 67714615 MFFAGAHZYLSETD-GOSISDBHSA-N 294.398 3.785 0 50 CHAA CCCCC(=O)Nc1ccc(Nc2ccc(C)nn2)cc1 77128454 NFQATAPEXCXQPF-UHFFFAOYSA-N 284.363 3.657 0 50 CHAA CCCCCOc1ccc(/C(O)=C\C(=O)OCC)cc1 102313713 BBEJYBJIFCNROH-NTCAYCPXSA-N 278.348 3.718 0 50 CHAA O=C(CC[C@@H]1CCOC1)Nc1ccc(-c2ccccc2)cn1 177148792 LFGIYUOAFIFSJW-CQSZACIVSA-N 296.370 3.504 0 50 CHAA Cc1nscc1C(=O)N[C@H]1CC(C)(C)c2ccccc21 182271648 FNNWVGIUTFQVNQ-AWEZNQCLSA-N 286.400 3.604 0 50 CHAA Cn1ccc2ccc(CN3CCC4(CCCC4)C3)cc21 216028787 CDJAVSZHVOXIHK-UHFFFAOYSA-N 268.404 3.944 0 50 CHAA C[C@@H]1CC[C@H](Nc2cccc(C[S@@](C)=O)c2)C[C@H]1C 252586514 QPMCOMMUNDISSV-QXMSGVSCSA-N 279.449 3.802 0 50 CHAA CC(=O)c1cc2c(cc1C)N(C(C)=O)C(C)(C)C[C@H]2C 334160409 DEEVSPZGWZENIO-LLVKDONJSA-N 273.376 3.836 0 50 CHAA Cc1noc(C(C)C)c1-c1nc(-c2ccccc2F)no1 585133727 SFFWAXBWBJIUNR-UHFFFAOYSA-N 287.294 3.963 0 50 CHAA CCCn1nc(C2CC2)nc1-c1c[nH]c2ccccc12 670469202 NILFIOCBFDTOJO-UHFFFAOYSA-N 266.348 3.714 0 50 CHAA COC(C)(C)C[C@H](C)NC1(c2ccccc2C)CC1 1772804420 OUZLLOGLBQQMPQ-AWEZNQCLSA-N 261.409 3.777 0 50 CHAA CCCN(C)C(=O)Nc1ccc([C@H]2CC2(F)F)cc1 2325782121 ZWIRIZXKPOUEGK-GFCCVEGCSA-N 268.307 3.683 0 50 CHAA COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 43088 RLNXKKDHANCUKI-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic COc1cc(CN[C@@H]2CCCc3ccccc32)cc(OC)c1 263775 ZIECMJLJJMFKOW-LJQANCHMSA-N 297.398 3.871 0 50 CHAA Cc1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1 277242 PPIRYGFHEJVSRG-FNORWQNLSA-N 284.340 3.850 0 50 CHAA COc1ccc(Nc2nc(-c3ccncc3)cs2)cc1 295962 VKPSUPZGZYRCSL-UHFFFAOYSA-N 283.356 3.957 0 50 CHAA COc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 307961 DUSDUWWJWXCTDJ-UHFFFAOYSA-N 270.259 3.608 0 50 CHAA CC(=O)Nc1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1 318669 JHESQUATFRSZSL-CYBMUJFWSA-N 296.370 3.777 0 50 CHAA Brc1cccc(Oc2ccccc2)n1 343322 JCCHXHXBKRYZOA-UHFFFAOYSA-N 250.095 3.636 0 50 CHAA C[C@H](Sc1nc2ccccc2[nH]1)C(=O)c1ccccc1 407421 FPNRSHVORWTZFP-NSHDSACASA-N 282.368 3.926 0 50 CHAA CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(OC)cc1 466725 RQXJJJIDMAUAPT-SDNWHVSQSA-N 295.382 3.757 0 50 CHAA CC1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 1752713 WDGIBEQSJQSBMQ-UHFFFAOYSA-N 286.297 3.969 0 50 CHAA Cc1ccc(C(C)C)c(OCCNCc2ccco2)c1 3003405 DDHFNKAVRVJNDC-UHFFFAOYSA-N 273.376 3.880 0 50 CHAA COc1cc2cc[nH]c2cc1OCc1ccccc1 4921627 YPRAMYRRNNYGSE-UHFFFAOYSA-N 253.301 3.756 0 50 CHAA in-vitro CCc1cc(C(=O)N2CCCCCCC2)cs1 6731130 RPXUOGYVUICDLW-UHFFFAOYSA-N 251.395 3.717 0 50 CHAA CCc1noc(C)c1C(=O)Nc1cccc2ccccc12 13326276 YNPICGZBSUGKDM-UHFFFAOYSA-N 280.327 3.951 0 50 CHAA Cc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1 14258416 QSZVJISUDJTDJO-UHFFFAOYSA-N 296.370 3.842 0 50 CHAA Cc1cc(C)c(NC(=O)CCc2ccccc2)c(C(=O)O)c1 16622933 PEOQNYPSASZFCH-UHFFFAOYSA-N 297.354 3.573 0 50 CHAA CC(C)(C)OC(=O)Nc1cccc([C@H]2CCCCN2)c1 22015203 MCNCIBIOWUZPQL-CQSZACIVSA-N 276.380 3.848 0 50 CHAA CCOCCN1CCC[C@H](CCc2ccc(F)cc2F)C1 72152735 OAJJEGZVPYNNQF-CQSZACIVSA-N 297.389 3.646 0 50 CHAA CC[C@H](Nc1nc(C)nc2onc(C)c12)c1cccs1 95354469 YWKSACHLFNGKGR-JTQLQIEISA-N 288.376 3.859 0 50 CHAA CC[C@H](Nc1cc(C(C)C)ncn1)c1ccncc1 95375718 QDSASUQTGVSMGC-ZDUSSCGKSA-N 256.353 3.558 0 50 CHAA CN(C)C[C@H](CCc1ccccc1)c1ccccc1 96027179 CGDJIDRBGSLQFU-SFHVURJKSA-N 253.389 3.965 0 50 CHAA Cc1c(CN(C)C2CCSCC2)[nH]c2ccc(F)cc12 97604306 NUKVFEDETKZZAV-UHFFFAOYSA-N 292.423 3.943 0 50 CHAA Cc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1C 100020595 ZBXZYKCIJMJLKI-UHFFFAOYSA-N 288.397 3.727 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101701550 VWWRZBUAFTXZNP-DUBDDPSESA-N 275.779 3.879 0 50 CHAA Fc1ccccc1[C@H]1CCN(Cc2ccc3c[nH]nc3c2)C1 353620347 JNBAKGSDWZCVJR-HNNXBMFYSA-N 295.361 3.692 0 50 CHAA CC(C)c1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1 566551098 YVKMVBRQKRIDJQ-GFCCVEGCSA-N 272.348 3.886 0 50 CHAA CCc1noc(NC(=O)[C@H](CC)c2ccccc2)c1C 1529119409 HABCQKIZOCLPEB-CYBMUJFWSA-N 272.348 3.678 0 50 CHAA CN(CC[C@H]1CCCCO1)c1ccc(-c2ccccc2)nn1 1704303403 IIYFUGJWROJKIZ-MRXNPFEDSA-N 297.402 3.539 0 50 CHAA Cc1cc(-c2ccccn2)ccc1OC[C@@H]1C[N@@]1CC(C)C 1875384361 GEDNFYGQIWJKCS-LAUBAEHRSA-N 296.414 3.776 0 50 CHAA c1cn2ccnc2c(N2CCCCC3(CCCCC3)C2)n1 2325864911 FFUUTFSVGYKNPU-UHFFFAOYSA-N 284.407 3.670 0 50 CHAA Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4 95218 RMGKMCRYPIGTNK-UHFFFAOYSA-N 254.285 3.645 0 50 CHAA biogenic O=C(NCc1cccnc1)c1ccc(-c2ccccc2)cc1 299118 DGXIUURHWGXQKV-UHFFFAOYSA-N 288.350 3.679 0 50 CHAA C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 312670 QBJNHMJBLHLUPR-NSHDSACASA-N 288.730 3.768 0 50 CHAA O=C(c1ccccc1)[C@H]1CC[C@H]1C(=O)c1ccccc1 391297 YDNZHMYBVQPPRI-IYBDPMFKSA-N 264.324 3.778 0 50 CHAA CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccccc1 456236 FALODDURDKXEHO-AWEZNQCLSA-N 283.371 3.963 0 50 CHAA O=C(CSc1ccc(Cl)cc1)Nc1nccs1 469854 YDTDNHNRPFYAEX-UHFFFAOYSA-N 284.793 3.527 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2cc(C)oc2C)cc1 476260 FBPAXWNTVGOTLM-GFCCVEGCSA-N 257.333 3.696 0 50 CHAA CC(=O)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 567918 MMNSJDMGWGWXNG-UHFFFAOYSA-N 279.748 3.856 0 50 CHAA CCCC[C@H](CC)COC(=O)c1ccccc1O 1677818 FMRHJJZUHUTGKE-LBPRGKRZSA-N 250.338 3.765 0 50 CHAA biogenic,in-man Cc1cccc([C@@H](O)c2cc(F)cc(Cl)c2)c1 4242511 MDEYQGVHZOZVJU-CQSZACIVSA-N 250.700 3.869 0 50 CHAA Cc1ccc(NC(=O)[C@H]2[C@H]3CCCCC=C[C@@H]32)cc1 4524305 UENRIPSOQAGGJQ-HRCADAONSA-N 255.361 3.926 0 50 CHAA O=C(O)CSc1ccc(Cl)c(Cl)c1Cl 4984369 WYGFOYJKRHDDBG-UHFFFAOYSA-N 271.552 3.824 0 50 CHAA CCN(Cc1ccccc1)C(=S)NC1CCCCC1 5807698 JWUCNDSORVNKNA-UHFFFAOYSA-N 276.449 3.716 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1 6701209 QBEVQKHJEDRANH-ZDUSSCGKSA-N 287.790 3.630 0 50 CHAA Cc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)n1 13161651 FLLDLMSRDXLREY-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA O=c1cc(/C=C/c2ccc(F)cc2)[nH]c2ccccc12 15016887 VCRCTKGAMQNLME-JXMROGBWSA-N 265.287 3.838 0 50 CHAA O=C(Nc1cccc(CCc2ccncc2)c1)c1ccco1 16622499 FLDGALHXJJHFFH-UHFFFAOYSA-N 292.338 3.712 0 50 CHAA COc1ccccc1[C@H]1SCCN1c1ccccc1 19928025 JFYVPRJHDUYHAK-MRXNPFEDSA-N 271.385 3.947 0 50 CHAA FC(F)(F)c1cccc(OCC[C@H]2CCCCN2)c1 20593614 AQQSBWDZDVLLSQ-GFCCVEGCSA-N 273.298 3.616 0 50 CHAA Cc1nc(CN(C)Cc2cc(-c3ccccc3)no2)cs1 65300309 HNMZBCYSFINYIU-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA C[C@H](c1ccccc1)c1nccn1CCNc1cccnc1 72439524 CMECNZOUANYXJD-OAHLLOKOSA-N 292.386 3.542 0 50 CHAA Cc1cc2cc(C(=O)N[C@H]3COC4(CCCC4)C3)ccc2o1 91876955 HVWFAOTXBPKRHD-OAHLLOKOSA-N 299.370 3.573 0 50 CHAA Cc1ccc(CN2C(=O)[C@@H]3CC[C@H]2C3)c2ccccc12 95517673 LTEOFBRWRWKXDT-HIFRSBDPSA-N 265.356 3.659 0 50 CHAA Cc1cc(NC(=O)N2C[C@@H]3CCCC[C@H]3C2)cnc1Cl 119529725 PIXPMXGOVQHSNR-RYUDHWBXSA-N 293.798 3.697 0 50 CHAA Cc1oc2ccccc2c1CN1CCC[C@H]1c1cnn(C)c1 131891989 RTVHVDRYVBKOFG-KRWDZBQOSA-N 295.386 3.812 0 50 CHAA Cc1oc(-c2ccco2)nc1C[S@](=O)CCCC(C)C 194626531 UBZJEQPLUBTFBW-HXUWFJFHSA-N 295.404 3.928 0 50 CHAA Cc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 243848980 RFFFOSKDKOWYHV-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA Nc1ccc(Cl)c(Br)c1C(F)(F)F 263622775 AVHGVNGOBSXYIK-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CCCc1cc(C(=O)Nc2c(C)noc2C)sc1C 299485890 HCEOOJLCCSZDFG-UHFFFAOYSA-N 278.377 3.866 0 50 CHAA CCCCOc1ccc(C)cc1-c1cc(O)nc(C)n1 426399408 MCNGFNKATODYKW-UHFFFAOYSA-N 272.348 3.645 0 50 CHAA Cc1ccc(C(=O)N2CCCCCCC2)n1C(F)F 426728147 CKTVIEHAPCITIZ-UHFFFAOYSA-N 270.323 3.598 0 50 CHAA CC1=CC[C@H]2CN(C(=O)c3cc(Cl)ccc3F)C[C@H]2C1 1074514819 YJBBKSXEDZVULI-NWDGAFQWSA-N 293.769 3.907 0 50 CHAA Cc1ncsc1-c1nccn1-c1ccc2c(c1)C[C@@H](C)O2 1772815150 KDQOYJSBUSMRCB-SNVBAGLBSA-N 297.383 3.628 0 50 CHAA c1ccc(Cc2ncoc2-c2cccc3c2OCO3)cc1 2356143457 IOEZDWHDROMZIP-UHFFFAOYSA-N 279.295 3.661 0 50 CHAA O=C(NCc1ccccc1)c1ccc(Cl)cc1Cl 41189 MTCXGMSQPQEAEY-UHFFFAOYSA-N 280.154 3.923 0 50 CHAA O=C(NCc1ccco1)Nc1cccc2ccccc12 146730 MLJYLJIZXVJSTL-UHFFFAOYSA-N 266.300 3.755 0 50 CHAA COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(F)c1 186511 GKSQFQYTQAPBFC-UHFFFAOYSA-N 297.285 3.748 0 50 CHAA C[C@@H]1CC[C@H]2[C@@H](C1)Nc1c(C(=O)O)cccc1C2(C)C 2111294 AXJHPUBYXHXNHC-SCDSUCTJSA-N 273.376 3.893 0 50 CHAA COc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1 4542060 XZJVVLOXPDLUJO-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CCCCOc1cccc(C(=O)N2CCCC[C@H]2C)c1 4750001 CYJGCKRQMNPDIE-CQSZACIVSA-N 275.392 3.880 0 50 CHAA CCOc1ccccc1C(=O)N[C@@H](C)c1cccc(OC)c1 6699962 XUPAGXJFLKIHGZ-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA COc1ccccc1CNC(=O)Nc1cc(C)cc(C)c1 6728623 DDYMTYMJPZDMNN-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA COC[C@H]1CCN(CC2(c3ccc(Cl)cc3)CCC2)C1 20599106 CXIIXHMPRROUHH-AWEZNQCLSA-N 293.838 3.730 0 50 CHAA Cc1ccccc1N(CC1CC1)C(=O)Nc1cccnc1 23119787 YTZLYMXZABUZJD-UHFFFAOYSA-N 281.359 3.839 0 50 CHAA CC[C@H](C)C(=O)NC[C@H]1[C@@H](c2ccccc2)C1(C)C 229976188 WBGIZIRNJSYUAK-AEGPPILISA-N 259.393 3.589 0 50 CHAA O=C1c2ccccc2C(=O)N1Sc1ccc(Cl)cc1 332356 MHNWGALOHVYLDZ-UHFFFAOYSA-N 289.743 3.643 0 50 CHAA CSCc1nc(-c2ccncc2)nn1C1CCCCC1 95528166 GJVBECPVESBUQC-UHFFFAOYSA-N 288.420 3.708 0 50 CHAA CCC[C@@H](C(=O)c1ccc(Cl)cc1)N1CCCC1 149775970 NIGBFBTVONRYQN-AWEZNQCLSA-N 265.784 3.787 0 50 CHAA in-vitro c1ccc(C2(c3nc([C@@H]4CCOC4)no3)CCCCC2)cc1 96132624 ANBXIIPVDNBEHE-CQSZACIVSA-N 298.386 3.824 0 50 CHAA CC(C)Oc1c(F)ccc(Br)c1F 261493920 LYTRUZGPMAKUPV-UHFFFAOYSA-N 251.070 3.515 0 50 CHAA COc1ccc(F)cc1-c1ccnc(C(F)F)c1 725273590 MYNFGCWJBDCUCY-UHFFFAOYSA-N 253.223 3.834 0 50 CHAA FC(F)(F)c1c(C2=CCOCC2)cnn1-c1ccccc1 1875340268 SXKYNGALJWEBOG-UHFFFAOYSA-N 294.276 3.695 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/c2c(F)cccc2Cl)C1 1113588 ZBIMNGQNARNEQM-BYAJROORSA-N 295.785 3.997 0 50 CHAA COc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)o1 474802 ZYKHQYYGMUKMNQ-SOFGYWHQSA-N 291.734 3.902 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2)cc1 475594 QDILDHFIFKJDRQ-RUDMXATFSA-N 289.281 3.625 0 50 CHAA CCC[C@@H](C)NC(=O)c1ccc(N2CCCCC2)cc1 14398459 BHZFUBSYTOWYBK-CQSZACIVSA-N 274.408 3.595 0 50 CHAA Cc1cccc(C)c1OCCCCN1C[C@H](C)O[C@H](C)C1 16247471 QTZNHESGTDJNRS-CALCHBBNSA-N 291.435 3.572 0 50 CHAA O=C(c1ccns1)N1CCCC[C@@H]1c1ccc(F)cc1 1857687789 FIWWDHGADJNEBT-CYBMUJFWSA-N 290.363 3.650 0 50 CHAA Cc1ccccc1[C@H](Sc1nnc(N)[nH]1)c1ccccc1 110133473 XNFTZIHOLDKWNP-CQSZACIVSA-N 296.399 3.577 0 50 CHAA CN(Cc1cnc2ccccc2n1)[C@@H]1CCC(C)(C)C1 660452882 JNKSFBNKOTWVLH-CQSZACIVSA-N 269.392 3.640 0 50 CHAA Cc1cccnc1NC(=O)Nc1ccccc1Cl 53026 GUFKVRMHKNMFDL-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccccc1 63918 UIVHFGGSZLLTNW-DHZHZOJOSA-N 285.774 3.712 0 50 CHAA biogenic c1csc(-c2nn3c(C4CCCCC4)nnc3s2)c1 527066 CCERXUPWDJUFFC-UHFFFAOYSA-N 290.417 3.962 0 50 CHAA COc1ccccc1SCc1cc(=O)[nH]c2ccccc12 4626506 HHRZEXXDEQPHFC-UHFFFAOYSA-N 297.379 3.829 0 50 CHAA Cc1nc(COc2ccc(Oc3cnccn3)cc2)cs1 2325879940 NBAQBSYGAWKIHH-UHFFFAOYSA-N 299.355 3.613 0 50 CHAA CCOc1ccccc1NC(=O)c1cccc(Cl)c1 126176 JFEXVVWEDRVVDN-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA COc1ccc(C)cc1NC(=O)c1ccc(C)c(C)c1 447680 LIYPLIJQXLYEKB-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA Cc1ccc(CNCCc2c[nH]c3ccccc23)s1 4488628 BSFLOFGZDRPAMP-UHFFFAOYSA-N 270.401 3.870 0 50 CHAA Cc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)nc1 9304743 MSWDFFNDPUHJAL-UHFFFAOYSA-N 293.370 3.833 0 50 CHAA C[C@@H]1CN(C(=O)c2ccccc2)C2(CCCCCC2)O1 25558909 JLZBPEQFLFLNHX-CQSZACIVSA-N 273.376 3.598 0 50 CHAA Cc1nc([C@@H](C)N(C)Cc2c(C)noc2C)c(C)s1 77320589 BNDNOODJPWBRDB-SECBINFHSA-N 279.409 3.558 0 50 CHAA CCC[C@H](C)CC(=O)O[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C 241719918 QQTJOSWBPLPJFT-CTHBEMJXSA-N 268.397 3.560 0 50 CHAA O=C(O)c1cc(-c2ccncc2)nc2cccc(Cl)c12 31775930 RZBYQPUAEAKDNC-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA COCC[C@@H]1CCCCN1Cc1cccc2cc[nH]c12 215440721 BIXDROWBUOYHPA-INIZCTEOSA-N 272.392 3.559 0 50 CHAA CCc1[nH]c2c(CNC(=O)C3(C)CC3)cc(C)cc2c1C 71762098 XTFABJUOAVURDS-UHFFFAOYSA-N 284.403 3.763 0 50 CHAA Fc1cc(-c2cnn([C@H]3CCCCO3)c2)c2ncccc2c1 426425243 MORCHMYHVBKCPR-MRXNPFEDSA-N 297.333 3.937 0 50 CHAA CCOC(=O)Cc1cc(Cl)c(OC(F)F)cc1Cl 263624998 VWXJPXSAGMUCMY-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Nc1ccc(OC(F)(F)F)c(Cl)c1Br 263624358 PRKZVGJFAOHHES-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA O=C(O)/C=C/c1c(Cl)cc(OC(F)F)cc1Cl 263623851 LGWNLQUOXZQTOL-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA CC[C@@H]1C=CCN1C(=O)c1ccc2c3c([nH]c2c1)CCCC3 952869472 LFYREJFWQGOSEY-CQSZACIVSA-N 294.398 3.837 0 50 CHAA Cc1nc(C)c(-c2cccc(-c3cc[nH]n3)c2)s1 19113661 DJESRNUVCZCSCC-UHFFFAOYSA-N 255.346 3.817 0 50 CHAA CN(C(=O)Nc1ccc2c(Cl)nccc2c1)C1CC1 1775994789 CURUDMYYMXTZAO-UHFFFAOYSA-N 275.739 3.514 0 50 CHAA CO[C@H](C)[C@H](C)NCc1ccc(SC(F)(F)F)cc1 170087969 KNGOHSBEJFSJGH-VHSXEESVSA-N 293.354 3.812 0 50 CHAA CCCCN(Cc1ccc(C)cc1)Cc1cncnc1 1506430245 YFYZITBXHUQMGC-UHFFFAOYSA-N 269.392 3.587 0 50 CHAA CCOc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1 568093 OLQTUQGDYJDKAQ-ZHACJKMWSA-N 271.316 3.639 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccc(C)c(C)c2)cc1 290692 VEDVHKGLRNOLNB-YRNVUSSQSA-N 281.355 3.964 0 50 CHAA Cc1c(NC(=O)[C@@]2(C)CC=CCC2)c[nH]c2nccc1-2 1635616226 UMIAOGYPHUUSKG-INIZCTEOSA-N 269.348 3.508 0 50 CHAA CC[C@]12C[C@H]1CN(Cc1ccc3cc(O)ccc3c1)C2 1775983740 ABCMPJWRMPCHCJ-FUHWJXTLSA-N 267.372 3.777 0 50 CHAA Clc1ccc(OC[C@@H]2CCCNC2)c2ccccc12 12137823 NXOSDRYWPZAGJR-GFCCVEGCSA-N 275.779 3.872 0 50 CHAA CCCc1cc(C(=O)N[C@@H](C)C(C)(C)C)cs1 13744298 XNJBNWZQNFNDIN-JTQLQIEISA-N 253.411 3.865 0 50 CHAA CCn1c(CC23CC4CC(CC(C4)C2)C3)n[nH]c1=S 15933425 CQZHMRZVESCXHW-UHFFFAOYSA-N 277.437 3.719 0 50 CHAA Cc1cc(Br)sc1Br 2560626 IHFXZROPBCBLLG-UHFFFAOYSA-N 255.962 3.582 0 50 CHAA in-vitro Cc1ccc(C(=O)N2CCCO[C@H](c3ccccc3)C2)cc1 591795965 OMXXXNWMONUCPR-SFHVURJKSA-N 295.382 3.599 0 50 CHAA c1ccc2oc(C3CCN([C@H]4CCSC4)CC3)nc2c1 670450782 GMUDPXKOIGYLDD-ZDUSSCGKSA-N 288.416 3.513 0 50 CHAA Cc1ccc(C(=O)c2sc3nc(C)ccc3c2N)cc1 60354 UCGOQNRMCPJJEH-UHFFFAOYSA-N 282.368 3.726 0 50 CHAA CCN(CC)c1ncnc2sc3c(c12)CC[C@H](C)C3 144752 PSYYAQYTAHDOOV-JTQLQIEISA-N 275.421 3.662 0 50 CHAA COc1ccc(C=O)cc1CSc1nc2ccccc2o1 198077 SADHEWAFRSGFMS-UHFFFAOYSA-N 299.351 3.941 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(Cl)cc2C)cc1 272226 IIDYMLIEOLZGGG-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA Cc1csc(C=O)c1-c1c(C)csc1C=O 334064 OHPBVHZWXSNVJC-UHFFFAOYSA-N 250.344 3.718 0 50 CHAA Cc1cc(C)c([C@H](C(=O)O)c2ccccc2)c(C)c1 340404 RYZVPLVIQGWEIJ-MRXNPFEDSA-N 254.329 3.828 0 50 CHAA CC(C)OC(=O)n1c(=S)sc2ccccc21 389902 HQUDGIMWLFCIMS-UHFFFAOYSA-N 253.348 3.825 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 444504 SQWMLUYMJHDOCD-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CCc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 445633 WABADUUMYKALPQ-UHFFFAOYSA-N 276.339 3.914 0 50 CHAA O=C(Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1 479421 BQIMMSSGKYEYED-UHFFFAOYSA-N 279.261 3.887 0 50 CHAA Cc1ccc(NC(=O)COc2cc(C)ccc2C)c(C)c1 508821 DIBVUSDAFGKHEW-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12 2540737 PRIGRJPRGZCFAS-UHFFFAOYSA-N 267.332 3.673 0 50 CHAA in-vivo O=C(NCCOc1ccccc1)c1cccc2ccccc12 2869985 VSSWJOLGYALLDK-UHFFFAOYSA-N 291.350 3.649 0 50 CHAA Cc1cccc(NC(=O)C2(c3ccccc3)CCCC2)n1 4065212 UQBSMWCQRPJNMZ-UHFFFAOYSA-N 280.371 3.841 0 50 CHAA C/C(=C\c1ccccc1)C(=O)NCCc1ccc(F)cc1 4549276 CPQIRLPWSCYCFU-BUHFOSPRSA-N 283.346 3.588 0 50 CHAA Nc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1 4710029 AKZAFEKEAUUIHN-UHFFFAOYSA-N 285.387 3.642 0 50 CHAA c1ccc(COc2ccc(CNC[C@H]3CCCO3)cc2)cc1 5999259 IDLYQRWYDXBNSN-LJQANCHMSA-N 297.398 3.534 0 50 CHAA Cc1ccccc1NC(=O)Nc1ccc(F)c(F)c1 6704512 PDLTTWQPFCPDQF-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA CC(C)Oc1cccc(NC(=O)NC2CCCCC2)c1 10715466 UVHZNPPUXTXQPM-UHFFFAOYSA-N 276.380 3.928 0 50 CHAA CCCN1CCC[C@@H](C(=O)c2cc(C)c(OC)c(C)c2)C1 12507505 WIFQZKFWPZEZCK-OAHLLOKOSA-N 289.419 3.617 0 50 CHAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1nccs1 13330531 APMFFJNMJISJAH-ZDUSSCGKSA-N 290.388 3.556 0 50 CHAA FC(F)(F)Oc1cc(Br)c2ncccc2c1 16677955 VDJIPDVPISXOMB-UHFFFAOYSA-N 292.054 3.896 0 50 CHAA in-vitro CN(Cc1ccccc1Br)C1CCCC1 32917388 ZGFIVFAJZNCZOU-UHFFFAOYSA-N 268.198 3.824 0 50 CHAA C[C@H](CC(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O 43190847 NOZRJRKRYZIYSD-LLVKDONJSA-N 286.302 3.786 0 50 CHAA CC[C@H]1COCCN1Cc1cccc(-c2ccco2)c1 77286793 FVTLDMHCVKEHHA-INIZCTEOSA-N 271.360 3.557 0 50 CHAA CC1CCC(NCc2nc(C3CC3)cs2)CC1 131124880 WUKCVAHWHAYIJI-UHFFFAOYSA-N 250.411 3.689 0 50 CHAA O=C(Cc1ccc(Cl)cc1)Nc1nc(F)ccc1Cl 170606230 YGVBSQDKWRRMCJ-UHFFFAOYSA-N 299.132 3.709 0 50 CHAA C[C@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc(C2CC2)on1 172238653 DRYUWJSPAPYAMK-WFASDCNBSA-N 296.370 3.570 0 50 CHAA Brc1cnc(/C=C/c2cncs2)s1 193049622 YEPSBRCHHFZTFE-OWOJBTEDSA-N 273.180 3.533 0 50 CHAA O=C(CNc1ccc(C2CC2)c(F)c1)Nc1ccccc1 241439855 NMUZPDKDCCLQMZ-UHFFFAOYSA-N 284.334 3.754 0 50 CHAA Cc1coc(-c2cccc(N[C@@H]3C[C@@H](C)N(C)C[C@H]3C)c2)n1 253370217 NWIFTSMLJPWXKM-SUYBPPKGSA-N 299.418 3.791 0 50 CHAA Cc1ccc([C@H]2CCCN2Cc2ccc(Cl)nc2)o1 265328572 FZUVRXKCUMHEMZ-CYBMUJFWSA-N 276.767 3.974 0 50 CHAA CC(C)c1onc(-c2ccc(Cl)s2)c1C(=O)O 675058148 XAZOZKOYSKZFPR-UHFFFAOYSA-N 271.725 3.878 0 50 CHAA C[C@H](c1ccc(CN(C)Cc2ccoc2)cc1)N(C)C 823716272 IPOJPCHCGVRNLM-CQSZACIVSA-N 272.392 3.534 0 50 CHAA Cc1cc(C2OCCO2)c(C)cc1CNCc1ccccc1 952992742 JTXNVGBMUNFHGI-UHFFFAOYSA-N 297.398 3.639 0 50 CHAA CCCCCc1nc([C@@H]2CC=CCC2)n(-c2ccnn2C)n1 1772813882 YVTYLEHTZOZQMP-CQSZACIVSA-N 299.422 3.557 0 50 CHAA COc1ccc2oc(C)c(C(=O)N[C@@]34C=C[C@@H](CC3)C4)c2c1 1875313197 YLSVXDLHGNSFOF-SGTLLEGYSA-N 297.354 3.588 0 50 CHAA c1cc2oc3c(c2cc1OC[C@@H]1C[N@@]1CC1CC1)CCCC3 1875378523 FJYLGKGSXLXDAK-VBKZILBWSA-N 297.398 3.785 0 50 CHAA COC(=O)c1ccc(Oc2ccccc2)cc1Cl 1911530805 TWXYQSYVQCCLNM-UHFFFAOYSA-N 262.692 3.919 0 50 CHAA CCCCn1nc(-c2ccccc2)nc1[C@H]1CC[C@H](N)CC1 2100482475 BREBQDIPIMZVRQ-WKILWMFISA-N 298.434 3.730 0 50 CHAA C[C@H](NC[C@@H](O)c1ccco1)c1cccc2ccsc12 2325744466 KILLUZKSDQRERV-SMDDNHRTSA-N 287.384 3.879 0 50 CHAA COc1ccc([C@@H]2CCCN2c2cncs2)c(OC)c1 2332239368 LEADLTKYOKZUFL-ZDUSSCGKSA-N 290.388 3.502 0 50 CHAA CCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 139482 HGEHWCJGGFGTFO-UHFFFAOYSA-N 288.945 3.872 0 50 CHAA CCc1ccccc1NC(=O)/C=C/c1ccccc1OC 149612 IIESRJOOSSQWJH-OUKQBFOZSA-N 281.355 3.910 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccco1)N2 211886 ZAYPLRCYKMEKKL-HFBAOOFYSA-N 271.316 3.533 0 50 CHAA biogenic Oc1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1 212443 AIRCURIQWKKLSU-UHFFFAOYSA-N 283.346 3.821 0 50 CHAA c1ccc(C2CCC(NCCc3ccccn3)CC2)cc1 214644 CQHAEGJMEHSJRA-UHFFFAOYSA-N 280.415 3.940 0 50 CHAA O=C(Oc1ccc(Br)cc1)c1ccccc1 281599 OHWWOZGHMUITKG-UHFFFAOYSA-N 277.117 3.668 0 50 CHAA Cc1ccc2nc(-c3cccs3)cc(C(=O)O)c2c1 323654 YZQFSFCRQKKUEN-UHFFFAOYSA-N 269.325 3.970 0 50 CHAA in-vitro COC(=O)c1ccc(NC(=O)/C(C)=C\c2ccccc2)cc1 465054 SIKYWMYEFQDPSH-SEYXRHQNSA-N 295.338 3.515 0 50 CHAA Cc1cc2nccc(-c3ccc4ccccc4c3)n2n1 1396019 IYLNHLQJFHJXLU-UHFFFAOYSA-N 259.312 3.858 0 50 CHAA Ic1ccc2c(c1)Cc1ccccc1-2 1464806 VNYQUOAQPXGXQO-UHFFFAOYSA-N 292.119 3.862 0 50 CHAA in-vitro O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1 2042116 GWVWUZJOQHWMFB-IBGZPJMESA-N 290.362 3.656 0 50 CHAA biogenic O=C(CCCCCc1nc2ccccc2[nH]1)C(F)(F)F 2528721 JPFKHCKWTSXIST-UHFFFAOYSA-N 284.281 3.797 0 50 CHAA O=C(Cc1ccc(Br)cc1)c1ccccc1 2575566 GPTAKAWFMITEOL-UHFFFAOYSA-N 275.145 3.875 0 50 CHAA in-vitro CCCC[C@H](CC)C(=O)NCc1ccc(F)cc1 2748871 VUXZNWFEOJKQGV-ZDUSSCGKSA-N 251.345 3.658 0 50 CHAA COc1ccc(-c2nc3ccccc3s2)cc1OC(C)=O 2874666 ZVVMDEADDSEGDL-UHFFFAOYSA-N 299.351 3.897 0 50 CHAA COc1cccc(OCCCCCCN2CCCC2)c1 2880565 VZBUOZXVBVEACV-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA CCCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2949712 BXGYIRIVTYGQAU-UHFFFAOYSA-N 286.249 3.991 0 50 CHAA CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 2991806 WZCUMRYAEWIDGO-HNNXBMFYSA-N 297.398 3.836 0 50 CHAA biogenic COc1ccc(Cl)cc1NC(=O)C1CCCCC1 3192517 FUYXOVMQXHFKPG-UHFFFAOYSA-N 267.756 3.867 0 50 CHAA O=C(O)c1cc(-c2ccc(O)cc2)nc2ccc(Cl)cc12 5522230 DXXWWEZKXRRXHR-UHFFFAOYSA-N 299.713 3.959 0 50 CHAA CCCOc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1 6701431 NNTLBMPLJOVPEU-UHFFFAOYSA-N 290.388 3.801 0 50 CHAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CCCC1 13328198 ZCRXIVIIQIWUBM-CQSZACIVSA-N 281.783 3.556 0 50 CHAA O=C(O)c1cncc(-c2cc(Cl)cc(Cl)c2)c1 39927572 JBANHRCWVIXXHZ-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA in-vitro CCCCN(C/C=C/c1ccccc1)C(=O)c1c[nH]c(C)n1 55243432 YWFOAULGEBDVLW-DHZHZOJOSA-N 297.402 3.674 0 50 CHAA CCCc1nc(C)c(CNc2ccc3cc[nH]c3n2)s1 72151661 CJSKGEITANCRIM-UHFFFAOYSA-N 286.404 3.892 0 50 CHAA FC(F)(F)c1nccc(N[C@H]2CCCc3ccccc32)n1 91830621 CUOKBGYWTQPEJL-LBPRGKRZSA-N 293.292 3.985 0 50 CHAA COc1cccc(Oc2ncc(Br)s2)c1 95495603 DEDMUARICMOEQL-UHFFFAOYSA-N 286.150 3.707 0 50 CHAA C[C@@H](O)c1cccc(-c2ccc(F)c(Cl)c2)n1 96180546 RVJOPCKQIHBUSX-MRVPVSSYSA-N 251.688 3.594 0 50 CHAA CC(C)(C)OC(=O)Nc1cc(Cl)cnc1Cl 116881876 SHYXVAYTFAZGCD-UHFFFAOYSA-N 263.124 3.735 0 50 CHAA COCCC(C)(C)NC(=O)C[C@H](C)C1CCCCC1 170649059 FAINAOSZTXRGIJ-ZDUSSCGKSA-N 269.429 3.524 0 50 CHAA O=C(Nc1ccc(F)cc1F)N1CCC2(CCCC2)C1 174335042 MBVAFQKWUXGEPZ-UHFFFAOYSA-N 280.318 3.763 0 50 CHAA Cc1ccc2cc(CN[C@H](C)c3c(C)noc3C)ccc2n1 225457031 SWLLSKHFALACSE-GFCCVEGCSA-N 295.386 3.999 0 50 CHAA O=C(Nc1cccc2[nH]ccc12)c1sccc1F 339708120 UJWRQBJCNLXYKE-UHFFFAOYSA-N 260.293 3.621 0 50 CHAA O=C1C[C@@H]2CCCC2=NN1Cc1ccc(Cl)cc1Cl 634592121 YRXRZHKVBLLFLR-VIFPVBQESA-N 297.185 3.882 0 50 CHAA C=CC(=O)N[C@@H](CC(C)C)c1ccccc1OCCC 1336675019 CQJXAYVADWNIIV-HNNXBMFYSA-N 275.392 3.865 0 50 CHAA Cc1ccc2c(C)cc(NC[C@@H]3CCCN3C)nc2c1C 1506403048 MPNHQZJJOVZRQF-HNNXBMFYSA-N 283.419 3.666 0 50 CHAA CC(C)Oc1cccc(Cc2cnc(C(C)C)nc2)c1 1772812356 GLZMQIJESOCIGV-UHFFFAOYSA-N 270.376 3.978 0 50 CHAA Cc1nc2ccc(-n3ccnc3-c3ccsc3)cc2[nH]1 1772818805 YQKDAJDLSLUZDR-UHFFFAOYSA-N 280.356 3.786 0 50 CHAA Cc1[nH]c2ccccc2c1NC(=O)CCC1(C)CC1 1875271734 JJIMAYZYQDMQHJ-UHFFFAOYSA-N 256.349 3.995 0 50 CHAA Cc1noc(C)c1CN1CC[C@H](c2ccccc2)CCC1=O 2356140103 UIMDUHOTFHMGQX-MRXNPFEDSA-N 298.386 3.588 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 101574 JNJJTDZUBIGCII-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CC(C)=CC(=O)Nc1ccc(C)cc1Br 145668 SOFJKSBFCOTTJJ-UHFFFAOYSA-N 268.154 3.662 0 50 CHAA FC(F)(F)c1cc(-c2ccco2)nc(N2CCCCC2)n1 213239 FKISVTVJHQPRJF-UHFFFAOYSA-N 297.280 3.746 0 50 CHAA CC1=C[C@H](C)C2(COC(c3cccnc3)OC2)[C@@H](C)C1 286769 HQQCPGVJMZLJRT-JCAIJIATSA-N 273.376 3.736 0 50 CHAA biogenic CCc1ccc(CNc2ccc(C(=O)O)cc2)cc1 359930 XBDAYBXUBHAAAB-UHFFFAOYSA-N 255.317 3.559 0 50 CHAA CCOc1ccc2oc(C)c(C(=O)OC(C)C)c2c1 389365 VTQOICRVVFXBFJ-UHFFFAOYSA-N 262.305 3.705 0 50 CHAA biogenic O=C(O)/C=C/c1cccnc1Sc1ccc(Cl)cc1 2505797 YMZUAQVYYHUYQJ-FPYGCLRLSA-N 291.759 3.984 0 50 CHAA Cc1ccc(OCCOc2ccc(C=O)cc2)cc1C 2824597 FQTFZMQSLCFTFD-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA Fc1ccc(OCCCCCN2CCCCC2)cc1 2904073 SSVDOXILJJIORA-UHFFFAOYSA-N 265.372 3.861 0 50 CHAA Cc1c(Cl)cccc1NC(=O)Nc1cccc(O)c1 4771198 ZDLAKUCDCACYHX-UHFFFAOYSA-N 276.723 3.998 0 50 CHAA Cc1ccc(CSc2nnc(-c3ccoc3C)n2C)cc1 4947679 LEHLUSNEPNXUPM-UHFFFAOYSA-N 299.399 3.984 0 50 CHAA CCOc1cc(CNC2CCCC2)c(Cl)cc1OC 5013918 JWSWLRZYTPMCPJ-UHFFFAOYSA-N 283.799 3.780 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2cccc(C)c2)cc1 5653379 CGVFQEBOCZUUJX-AWEZNQCLSA-N 283.371 3.885 0 50 CHAA CCOc1cccc(CNCc2ccc(C)cc2)c1 6697728 NCJSCUUYDKERFB-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA Cc1ccc(C(=O)c2oc3cc(N)ccc3c2C)cc1 11731163 LBYXDVFGXOYESO-UHFFFAOYSA-N 265.312 3.863 0 50 CHAA Fc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2)cc1 13124779 AIVYERHOQDMJPY-CVEARBPZSA-N 294.333 3.564 0 50 CHAA C[C@H]1CN(C)[C@H](C)C[C@]12C[C@@H](C)c1ccccc1N2 13550843 DSXWYDFCIRWJDM-UMPJEAMMSA-N 258.409 3.705 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1 13614006 YKFCPEYIBBGEGD-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA CCC[C@H](NC(=O)c1ccc(COC)o1)c1ccccc1 20515187 OGPKYHDNVLWPHX-HNNXBMFYSA-N 287.359 3.697 0 50 CHAA Cc1cc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)no1 21790751 SDOHDWXEWGZWEU-AWEZNQCLSA-N 290.750 3.614 0 50 CHAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccn1 25726949 QLOPVAOGSSBUEH-UHFFFAOYSA-N 294.351 3.758 0 50 CHAA Cc1ccc(SCC(=O)Nc2ccccc2C)c(N)c1 37193292 JSEXLQWTICFATH-UHFFFAOYSA-N 286.400 3.616 0 50 CHAA in-vitro COc1cccc([C@@H]2CC(O)=Nc3c2cnn3C(C)(C)C)c1 49547284 CORXCZDEBPTCQZ-ZDUSSCGKSA-N 299.374 3.770 0 50 CHAA CC(C)c1ccc(N[C@H]2CCCN(c3ncccn3)C2)cc1 72151153 WFGLAWDDPOSBRZ-KRWDZBQOSA-N 296.418 3.681 0 50 CHAA C[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)[C@@H]1c1ccccc1 247022036 WHQRAZCVVAKPGF-CPUCHLNUSA-N 255.361 3.562 0 50 CHAA CC(C)[C@H](C(=O)Nc1cccc2[nH]ccc12)n1cccc1 253410943 NYXOAWUENUHNAC-MRXNPFEDSA-N 281.359 3.805 0 50 CHAA CC1=CCN(C(=O)N[C@@H](C)c2ccc3[nH]ccc3c2)CC1 426438532 DUMGXNXHRXPDHB-ZDUSSCGKSA-N 283.375 3.591 0 50 CHAA COC(C)(C)C[C@@H](C)NC1(c2ccc(C)cc2)CC1 534585997 NBAFLWCIUVQBSP-CQSZACIVSA-N 261.409 3.777 0 50 CHAA COc1ccnc(-c2ccc([C@H](C)N3CCCCC3)cc2)n1 534640117 UZJQKNHVJQRJRF-AWEZNQCLSA-N 297.402 3.699 0 50 CHAA CCCc1nc(-c2noc([C@@H]3CCCC3(C)C)n2)co1 579884725 PKJAFKKWBJIRBQ-JTQLQIEISA-N 275.352 3.971 0 50 CHAA C[C@@H](CCO)SCc1cc(Cl)nc(C(F)(F)F)c1 1616035320 XGKYXDCROCZTGD-ZETCQYMHSA-N 299.745 3.758 0 50 CHAA O=C(/C=C/c1ccccc1Cl)Nc1cccc(O)c1 64180 UVPDKBTVSFHGAI-CMDGGOBGSA-N 273.719 3.698 0 50 CHAA biogenic O=C(c1ccc(F)cc1)c1ccc(N2CCCC2)cc1 88371 DTDDIRRGKRCIBU-UHFFFAOYSA-N 269.319 3.657 0 50 CHAA O=C(Nc1ncccc1Cl)c1cccc(Cl)c1 433979 OSKXCKRHXSHRMP-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(Nc1nccs1)c1cc(Cl)ccc1Cl 434036 IMIOTGUVHSHZND-UHFFFAOYSA-N 273.144 3.702 0 50 CHAA CC(=O)Oc1ccc2occ(C(=O)c3ccc(C)cc3)c2c1 448105 BBKOPUXRUSOCFT-UHFFFAOYSA-N 294.306 3.898 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1 450751 YDBATAOTBMASIO-DHZHZOJOSA-N 295.338 3.550 0 50 CHAA O=C(NC(=S)Nc1ccc(Cl)cc1)C1CCCCC1 458784 JBXKPUGCHYRMKN-UHFFFAOYSA-N 296.823 3.733 0 50 CHAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCCCC1 475602 HZRWPZCNXRUXTM-LBPRGKRZSA-N 281.783 3.510 0 50 CHAA CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 1118054 KCARMCVUMHMKPK-UHFFFAOYSA-N 289.722 3.582 0 50 CHAA Cc1cc(Cl)nc(-c2ccc(Br)cc2)n1 2568416 JYINNANZBDTRTB-UHFFFAOYSA-N 283.556 3.868 0 50 CHAA c1csc(-c2nnc(-c3cccs3)s2)c1 2573148 RMPQBSKBNKYOEW-UHFFFAOYSA-N 250.373 3.995 0 50 CHAA biogenic Clc1ccc(C2=CN3CCN=C3S2)c(Cl)c1 2597975 ICOGQWOLFUPOSQ-UHFFFAOYSA-N 271.172 3.710 0 50 CHAA O=C(CSc1ccccn1)Nc1cccc2ccccc12 2772489 GYPSGPPMQLIXPK-UHFFFAOYSA-N 294.379 3.966 0 50 CHAA O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl 4262022 UCPYLLCMEDAXFR-UHFFFAOYSA-N 296.748 3.795 0 50 CHAA in-vitro COc1cccc(CCC(=O)Nc2ccccc2)c1Cl 4542805 IIWWGYNMZIFJCF-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA COc1ccc(NC(=O)C2[C@@H]3CCC=CCC[C@@H]23)cc1 4956020 IMMWUAGAFWRTBP-HUUCEWRRSA-N 271.360 3.626 0 50 CHAA COc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1 6533632 NWPUKDHMACGPOS-UHFFFAOYSA-N 297.383 3.529 0 50 CHAA COc1cccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)c1 8480774 JUXKWJSXZKSBCJ-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA C[C@H](c1ccccc1)[C@H](CC(=O)O)C(=O)Nc1ccccc1 12383792 ZUSGNHXVBOLLKW-CJNGLKHVSA-N 297.354 3.520 0 50 CHAA Cc1csc(NC(=O)c2csc3ccccc23)n1 16580053 DZHRWZDHGSMNKA-UHFFFAOYSA-N 274.370 3.919 0 50 CHAA Clc1c([C@H]2NCCc3[nH]cnc32)sc2ccccc12 67605469 KMEZCNWUQJYLMG-ZDUSSCGKSA-N 289.791 3.513 0 50 CHAA CC(=O)c1sc(SC/C=C(/C)Cl)nc1C 71772529 GZJIKUVUXWLJLR-XQRVVYSFSA-N 261.799 3.889 0 50 CHAA FC(F)(F)c1ccccc1Cc1nsc(Cl)n1 71787770 WFQRESQLSSOFHN-UHFFFAOYSA-N 278.686 3.801 0 50 CHAA in-vitro Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1 72115796 OAODCKIVQBZFLT-OAHLLOKOSA-N 295.386 3.781 0 50 CHAA CCCn1nc(C2CC2)nc1Cn1ccc2ccccc21 96132793 RVGPXYWZMHKBDU-UHFFFAOYSA-N 280.375 3.569 0 50 CHAA Cc1ccccc1-n1nc(-c2ccccc2)cc1O 100070283 DCQGNHHMNAYFGH-UHFFFAOYSA-N 250.301 3.553 0 50 CHAA CCOC(=O)[C@@H]1CCC[C@H](CN(C2CC2)[C@H](C)C(C)C)C1 225386444 BERZTNXWTQQVHJ-OWCLPIDISA-N 295.467 3.865 0 50 CHAA CCCc1nc(C)cc(-c2ccc(C(C)=O)s2)n1 426396370 GEYWZKAISAHJSG-UHFFFAOYSA-N 260.362 3.669 0 50 CHAA CCOc1ncccc1-c1ccc(-c2ccc(F)cc2)nn1 426440356 SVRLNIPISYJQFD-UHFFFAOYSA-N 295.317 3.743 0 50 CHAA Cc1ccc(S[C@@H]2C[C@H]3CCCC[C@@H]3NC2=O)cc1 450630523 SWTJTPPJSJBBDR-VHDGCEQUSA-N 275.417 3.534 0 50 CHAA O[C@H]1CCCC[C@@H]1Nc1ccc(-c2cccc(F)c2)cn1 629711165 RPTDKXZQRMSUPT-HOTGVXAUSA-N 286.350 3.603 0 50 CHAA COc1cccc(C)c1C(=O)N1CC[C@@H]1c1cccs1 952976186 MUMCNEOVSFQDDP-GFCCVEGCSA-N 287.384 3.652 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ncnc3[nH]ccc23)cc1 1506403738 VKZCPSXZFFFQNO-NSHDSACASA-N 267.332 3.722 0 50 CHAA O[C@H]1c2ccccc2SCc2c1ccc(F)c2F 1592053690 OBEXFUFBCNVOKB-CQSZACIVSA-N 264.296 3.652 0 50 CHAA CC[C@@]12C[C@H]1CN(C(=O)c1ccccc1C(F)(F)F)C2 1772813210 VKUANOCQKUEAJM-HZMBPMFUSA-N 283.293 3.578 0 50 CHAA Cc1ccc(F)c(C(=O)N[C@H]2C=CCCC2)c1Cl 1857688308 CBRVQUTWDACEOW-JTQLQIEISA-N 267.731 3.626 0 50 CHAA Cc1ncccc1/C=C/c1nc(C[C@]2(C)CC2(F)F)no1 1875267525 DNDZIXJCNPJYCU-VBROQKIQSA-N 291.301 3.531 0 50 CHAA Cc1cccnc1CN(C)[C@H](C)c1ccc(Cl)cn1 2325778997 ZUTUKNDXSXXUIF-GFCCVEGCSA-N 275.783 3.631 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1 64283 UUGQVODPQLAODD-VMPITWQZSA-N 295.338 3.684 0 50 CHAA biogenic CCc1ccc(NC(=O)c2ccc(Br)o2)cc1 317801 FBTLPZLIWVPTJH-UHFFFAOYSA-N 294.148 3.857 0 50 CHAA Cc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1 381944 XVLWTPDMSOVKKE-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2ccccc2C)cc1OC 451383 OGRMHAAJBNGUPQ-CYBMUJFWSA-N 299.370 3.503 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc32)c(C)c1 514586 BGYJEODMENQOFU-UHFFFAOYSA-N 251.329 3.506 0 50 CHAA C[C@H](CC(=O)Nc1ccccc1F)c1ccccc1 859821 WMBJFAQDZLHGBQ-GFCCVEGCSA-N 257.308 3.958 0 50 CHAA CC(C)N(CCc1c[nH]c2cccc(O)c12)C(C)C 2539054 KBRYKXCBGISXQV-UHFFFAOYSA-N 260.381 3.535 0 50 CHAA in-vitro CC(C)OP(=O)(OC(C)C)C(=O)c1ccccc1 2831382 IAKYKAIUWGTBRK-UHFFFAOYSA-N 270.265 3.870 0 50 CHAA COc1cccc(C=O)c1OC/C=C/c1ccccc1 2875411 OXLZMGXXXHJDMZ-RMKNXTFCSA-N 268.312 3.600 0 50 CHAA Cn1c(=O)cc(-c2ccccc2)c2cc(Cl)ccc21 3131604 FQGPKTNLTWFWBW-UHFFFAOYSA-N 269.731 3.859 0 50 CHAA CC(/C=C1\SC(=O)NC1=S)=C\c1ccccc1 4756134 UJEHGCWVJKQHCQ-BGZVTZOUSA-N 261.371 3.758 0 50 CHAA Cc1cccc(CSCC(=O)Nc2cc(C)ccn2)c1 4945050 PIPJNCQFMJQVPK-UHFFFAOYSA-N 286.400 3.570 0 50 CHAA Cc1ccc(N[C@@H]2CCN(c3ccc(C)cc3)C2=O)cc1 5587979 KISMJAIHYZLILI-QGZVFWFLSA-N 280.371 3.521 0 50 CHAA S=c1[nH]c2ccccc2n1CCOc1ccccc1 5687904 UOSKQLWSSCRNCT-UHFFFAOYSA-N 270.357 3.778 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc2c(c1)CCC2 6236272 APMOHBQVZWMZJT-UHFFFAOYSA-N 281.355 3.826 0 50 CHAA Cc1nnc(SCc2ccccc2F)n1C(C)C 6728681 KMWUAKZOUCXJEQ-UHFFFAOYSA-N 265.357 3.599 0 50 CHAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(C(C)C)cc2)no1 9364815 PBPQYKZPOPZTEV-LBPRGKRZSA-N 288.347 3.512 0 50 CHAA CC1(C(=O)N2CCC[C@@H](CCc3ccccc3)C2)CC1 12592289 YIJABJWXORHPBU-INIZCTEOSA-N 271.404 3.658 0 50 CHAA c1ccc(N[C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1 15067674 PHFZNAOSNHRWOD-IBGZPJMESA-N 292.426 3.730 0 50 CHAA C[C@H](NC(=O)Nc1ccccc1)c1ccc(F)cc1 18173494 ANJYMNNYBCWELY-NSHDSACASA-N 258.296 3.708 0 50 CHAA COC(OC)C1=C(Br)CCCCCC1 43199005 PHVVKWYIFQOEJJ-UHFFFAOYSA-N 263.175 3.609 0 50 CHAA Cc1c(-c2ccccc2)ncn1CCC[C@H]1CCOC1 65373176 RSVQMWSFNSTXAC-HNNXBMFYSA-N 270.376 3.675 0 50 CHAA Cc1cccc(-c2cn([C@@H]3CCCc4ccccc43)nn2)n1 67691946 AXBQVEDXAISUOO-GOSISDBHSA-N 290.370 3.574 0 50 CHAA c1coc(CCn2ccnc2-c2ccnc3ccccc23)c1 71776589 BJJAWXFUQGNSJT-UHFFFAOYSA-N 289.338 3.934 0 50 CHAA Cc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C1CCCC1 72140684 XESRRTAXEHELDV-HNNXBMFYSA-N 295.386 3.781 0 50 CHAA CC(C)(C)OC(=O)Nc1cc(Br)ccc1F 83502189 RWCBOIDTQSHUQI-UHFFFAOYSA-N 290.132 3.935 0 50 CHAA Cc1nnc(-c2ccccc2CCOCc2ccccc2)o1 92062186 KCQDIHMDPYYRKN-UHFFFAOYSA-N 294.354 3.804 0 50 CHAA CCO[C@H](C)c1ccc(-c2cnc3nc[nH]c3c2)cc1 96140033 VLDQOZKTZIYPDI-LLVKDONJSA-N 267.332 3.722 0 50 CHAA OCCCCCn1ccc2cc(Br)ccc21 128607356 OJSGTOIKPGBUPC-UHFFFAOYSA-N 282.181 3.566 0 50 CHAA Cc1ccc(C(=O)[C@@H]2C[C@@H](C(=O)O)C(C)(C)[C@H]2C)c(C)c1 253578808 YUQKJNKZHLWJHK-CFVMTHIKSA-N 288.387 3.869 0 50 CHAA CC(=O)c1c(OC(F)F)ccc(Cl)c1Cl 263625317 YRMMVDCLINEXKH-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA Cc1nc(CNc2ccnc3ccsc23)ccc1[C@H](C)O 275375085 AHRUADPDJGKPCT-NSHDSACASA-N 299.399 3.665 0 50 CHAA C[C@H]1CN(C(=O)c2ccoc2)CC[C@@H]1c1ccccc1 336400507 PPDLPNKKKZHMLO-BBRMVZONSA-N 269.344 3.545 0 50 CHAA CC(C)c1cccc(NC(=O)N[C@H](C)c2ccnc(O)c2)c1 454272533 DQQIADOTIRQHBV-GFCCVEGCSA-N 299.374 3.793 0 50 CHAA Cc1cc(F)ccc1CCN[C@@H](C)c1cn2ccccc2n1 572541620 DFIYNMKSFBDANE-AWEZNQCLSA-N 297.377 3.675 0 50 CHAA COc1ccc(-c2cc(-c3c(C)noc3C)nc(C)n2)cc1 824691956 CHWOSGYGJGNVNN-UHFFFAOYSA-N 295.342 3.732 0 50 CHAA CC[C@@H]1C=CCN1C(=O)c1cccc2c3c([nH]c12)CCCC3 952972980 XDUFROIQSCDYTH-CYBMUJFWSA-N 294.398 3.837 0 50 CHAA COc1ccc(-c2ccc(-c3nnc(C)o3)cc2)cc1F 1239579782 ZXBNKJQSGUEIKX-UHFFFAOYSA-N 284.290 3.860 0 50 CHAA Cc1ccsc1CN(C)[C@H]1CCN(c2ccccc2)C1 1506421739 JDHVXSRXZYERIL-INIZCTEOSA-N 286.444 3.767 0 50 CHAA C[C@H](CC(=O)NC1CCC2(CC1)N=N2)c1ccc(F)cc1 1775993488 ZWALUEYCFIRARI-LLVKDONJSA-N 289.354 3.540 0 50 CHAA C[C@H](C(=O)OC[C@H](C)C1CCC1)c1cccs1 2325875684 ZPSAYPRAMHCYJU-QWRGUYRKSA-N 252.379 3.831 0 50 CHAA O=c1oc(-c2cccs2)nc2sc3c(c12)CCCC3 61449 NLIOCPWLMFTKMV-UHFFFAOYSA-N 289.381 3.857 0 50 CHAA aggregator Cc1ccc2occ(C(=O)c3ccc(Cl)cc3)c(=O)c2c1 187399 IHRJCFXNLNUTLE-UHFFFAOYSA-N 298.725 3.986 0 50 CHAA Cc1ccc2c(=O)c(C(=O)c3ccccc3C)coc2c1 187404 WKPZGYIAWMJMAI-UHFFFAOYSA-N 278.307 3.641 0 50 CHAA biogenic Fc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1 217113 BUBNACALEQCLQZ-UHFFFAOYSA-N 298.405 3.581 0 50 CHAA Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1C 304096 YOJOIDCHBVYXBV-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA Cc1cccc(Cl)c1NC(=O)CN1[C@@H](C)CCC[C@@H]1C 394459 OSLMJDHUTLXMAF-STQMWFEESA-N 294.826 3.850 0 50 CHAA Cc1ccc(-n2cc(C=O)c(-c3ccc(F)cc3)n2)cc1 732134 PHMDMVGDKSYMHR-UHFFFAOYSA-N 280.302 3.799 0 50 CHAA c1ccc([C@@H](CN2CCCCC2)Oc2ccccn2)cc1 1700049 MZPHZMLXLGXMTG-QGZVFWFLSA-N 282.387 3.688 0 50 CHAA O[C@]12CCCC[C@@H]1[C@@H](c1ccccc1C(F)(F)F)NCC2 4012343 BPSBHMXEIGURBC-KFWWJZLASA-N 299.336 3.661 0 50 CHAA CC[C@H](NC(=O)c1cccc(OC)c1)c1ccccc1 6700098 RODFPVUJMJGHOY-INIZCTEOSA-N 269.344 3.576 0 50 CHAA Cc1ccc2cc(CNCCC[C@@H]3CCC[C@H]3O)ccc2n1 225464910 RTJZBTCZMSASQC-QFBILLFUSA-N 298.430 3.574 0 50 CHAA Fc1ccc(CNc2nccn2-c2ccccc2)c(F)c1 225449336 GFULFHZAJQJUJO-UHFFFAOYSA-N 285.297 3.763 0 50 CHAA COCCOc1ccccc1C(=O)Nc1cccc(C)c1C 8722978 MMPSZYMTKWEEHM-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)N1CC[C@@H](CC)[C@H]1C 253370295 OWJYKVIRVZWAAY-NFAWXSAZSA-N 293.382 3.630 0 50 CHAA Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1530641 HEMJJKBWTPKOJG-UHFFFAOYSA-N 250.338 3.573 0 50 CHAA biogenic,fda Cc1sc2ccc(Br)cc2c1C(=O)O 211096818 KTWUGBLPNBWZBM-UHFFFAOYSA-N 271.135 3.670 0 50 CHAA COc1ccc(Cl)cc1N(C)C(=O)CCC(F)(F)F 173461609 RWVBWSIVEKDQRQ-UHFFFAOYSA-N 295.688 3.654 0 50 CHAA Cc1ccc(-c2cccc(Cl)c2Cl)c(N)n1 32581865 VRVWDMIZFATVBG-UHFFFAOYSA-N 253.132 3.946 0 50 CHAA CC(C)c1nnc(CN(C)[C@H]2CCCc3ccccc32)o1 72167261 CXAMZNIDWITUMN-HNNXBMFYSA-N 285.391 3.702 0 50 CHAA Clc1nc2ccc(Br)cc2n1C1CC1 95631131 XCLIAYPQTNUMFX-UHFFFAOYSA-N 271.545 3.787 0 50 CHAA OC1CCN(C2(c3cccc(Cl)c3)CCCCC2)CC1 96027268 UXGUXJRVNBNQHZ-UHFFFAOYSA-N 293.838 3.956 0 50 CHAA CCCOC(=O)[C@H](c1ccccc1Cl)N1CCCCC1 96026430 KAGTVSRHEOYTFB-HNNXBMFYSA-N 295.810 3.820 0 50 CHAA C[C@@]1(c2ccccc2)CCCN(Cc2cncn2C2CC2)C1 91452327 RENXEIQYHBOICP-LJQANCHMSA-N 295.430 3.772 0 50 CHAA Fc1cccc(Br)c1-c1noc(C2CCC2)n1 725273542 KERCJQXJJAQNNP-UHFFFAOYSA-N 297.127 3.906 0 50 CHAA Fc1cccc([C@H]2CC[C@@H](NC3C[C@@H]4CC[C@H](C3)O4)C2)c1 1875334229 FYCPCFWRRYJOQF-JWNBLRDTSA-N 289.394 3.761 0 50 CHAA Cc1c(C(=O)N2CCC[C@H]2C2CC2)cc(Cl)nc1Cl 1875374193 FAAOMSJQADDWKF-NSHDSACASA-N 299.201 3.711 0 50 CHAA CCN(Cc1nc(-c2ccco2)oc1C)c1cccc(O)c1 170608656 BQEGNIINYRKMGE-UHFFFAOYSA-N 298.342 3.975 0 50 CHAA O=C(c1ccccc1)c1ccc(N2CCCC2)cc1 454564 BNWHLHLUIBNZIC-UHFFFAOYSA-N 251.329 3.518 0 50 CHAA O[C@]1(c2ccccc2)CCC[C@@H]2CN(C3CCCC3)C[C@@H]21 1704298898 KTPNVSSUKRYWTR-MNEFBYGVSA-N 285.431 3.549 0 50 CHAA O=C(Nc1ccc2c3c(cccc13)CC2)c1ccncc1 5770086 NPZATZDPKJOVPQ-UHFFFAOYSA-N 274.323 3.586 0 50 CHAA CCc1noc(C)c1C(=O)Nc1nc(C(C)(C)C)cs1 13330693 LLRLDTFTQFZSQV-UHFFFAOYSA-N 293.392 3.552 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)C[C@@H](C)C1 18068611 QCNNTQWBCZSCQU-TXEJJXNPSA-N 295.810 3.532 0 50 CHAA CN(C)C(=O)c1ccccc1-c1cnc2cc(F)ccc2c1 1857711713 DEJGAWSTCBEZNM-UHFFFAOYSA-N 294.329 3.743 0 50 CHAA Cc1c(Br)ccc(NC(=O)c2ccco2)c1C 9615106 LWIXJRRGMKHFFG-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA Cc1cc(Cl)ncc1NC(=O)C1CCC2(CC1)CC2 695576236 RKNQTMVUGGGAMV-UHFFFAOYSA-N 278.783 3.952 0 50 CHAA CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(F)cc1 53102 XIHLJHHLDSGDEC-KRWDZBQOSA-N 282.318 3.523 0 50 CHAA Cc1ccc(-c2noc(COc3cccc(C)c3)n2)cc1 442871 BBGPZXDHRQXWEJ-UHFFFAOYSA-N 280.327 3.932 0 50 CHAA O=C(CSCc1ccccc1)Nc1ccc(F)c(F)c1 464586 WNCAXTQCBQXLEZ-UHFFFAOYSA-N 293.338 3.837 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Oc2ccc(F)cc2)cc1C 466687 IIVTYSVOKVRFDV-ZDUSSCGKSA-N 288.318 3.815 0 50 CHAA COC(=O)c1ccccc1NC(=O)C[C@H](C)c1ccccc1 860355 ARHAPNPHYZPFRP-ZDUSSCGKSA-N 297.354 3.606 0 50 CHAA O=C(C[C@@H](C(=O)O)c1ccc(Cl)cc1)c1ccccc1 1397624 PMMZTHWHCZULAV-CQSZACIVSA-N 288.730 3.781 0 50 CHAA O=C(NCCCCc1ccccc1)c1ccc(F)cc1 2493616 DDCQRYMITWJVTE-UHFFFAOYSA-N 271.335 3.578 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 4826955 OEBPCVZTUWEDPA-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA CCc1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1 4997706 DHFBXFNQLLGFNQ-VAWYXSNFSA-N 276.339 3.656 0 50 CHAA Cc1ccccc1CC(=O)Nc1nc2ccccc2s1 6729414 UBRWLHSHQHOIIF-UHFFFAOYSA-N 282.368 3.786 0 50 CHAA CC(C)c1ccc(N[C@@H]2CCCN(Cc3cc[nH]n3)C2)cc1 11817156 OSBXDGRXCIEXQA-QGZVFWFLSA-N 298.434 3.610 0 50 CHAA BrC(Br)=Cc1cccs1 34396419 VZAKMVINLRXAFZ-UHFFFAOYSA-N 267.973 3.836 0 50 CHAA O[C@@H](CCN1CC[C@H](c2ccccc2)C1)c1ccccc1 39408902 YRKGHRWEQRXNBR-OALUTQOASA-N 281.399 3.600 0 50 CHAA CC[C@H](C)N(Cc1cccc(Cl)c1)Cc1ncc[nH]1 63868428 YFJWJSZBJUHXFV-LBPRGKRZSA-N 277.799 3.864 0 50 CHAA Cc1ccc2oc([C@@H]3CC(=O)Nc4onc(C)c43)c(C)c2c1 65372059 AXIJLCSWWWYVKJ-GFCCVEGCSA-N 296.326 3.820 0 50 CHAA COc1cccc(C2(NC(=O)OC(C)(C)C)CCC2)c1 67802737 GBCAXWUSUNFMJP-UHFFFAOYSA-N 277.364 3.599 0 50 CHAA CC(C)C[C@H]1CCN(C(=O)c2ccccc2OC(F)F)C1 73188026 HOLWITHOBYUSCM-GFCCVEGCSA-N 297.345 3.796 0 50 CHAA COc1cc(CNC2CCC(C)CC2)c2c(c1)C[C@@H](C)O2 170620785 LQNOGXNLONSDJV-MFOWVQHXSA-N 289.419 3.687 0 50 CHAA COCc1cccc(Nc2ncnc3c(F)cccc23)c1 241447092 NRDIFWLZAYZBNN-UHFFFAOYSA-N 283.306 3.659 0 50 CHAA Cc1c(Br)cc(F)c(F)c1Br 263624356 PRJOBORILPJZFM-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA CCCc1nc(C)c(C(=O)O[C@H](C)c2cnoc2C)s1 328596669 OFCJAHNNMKISCJ-SECBINFHSA-N 294.376 3.618 0 50 CHAA N=C(O)COc1c(Cl)ccc(Cl)c1Br 336174096 SWQAHZQIYXEAEA-UHFFFAOYSA-N 298.951 3.670 0 50 CHAA CC(C)(C)c1ncc(NC(=O)[C@@H]2CCCC(F)(F)C2)cn1 407964298 GNYKGCICIHCBPB-SNVBAGLBSA-N 297.349 3.538 0 50 CHAA Cc1nc(C2(NCCSC(C)C)CCCCCC2)no1 549140712 GZIFVBNXQPZRGJ-UHFFFAOYSA-N 297.468 3.659 0 50 CHAA COc1ccccc1-c1ccc([C@@H](C)NCC2(N)CC2)cc1 902416815 OOMISPITUUXDPU-CQSZACIVSA-N 296.414 3.504 0 50 CHAA CCCCOc1ccc(-c2cc(OC)cc(OC)c2)nc1 1875326376 IMLITMVWMGIQCU-UHFFFAOYSA-N 287.359 3.945 0 50 CHAA COc1ccc(-c2ocnc2CC2CC2)c(C)c1C 2356165596 KTPBOMQBZDABGN-UHFFFAOYSA-N 257.333 3.920 0 50 CHAA C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 50483 KRIROHZWSALYAG-PURYLZLUSA-N 279.383 3.914 0 50 CHAA CN(C(=O)c1cccc(Cl)c1)C1CCCCC1 304501 QVWMSMLXHQOQKF-UHFFFAOYSA-N 251.757 3.745 0 50 CHAA O=C(Nc1cc2ccccc2oc1=O)c1ccc(Cl)cc1 310239 UUYHMRQNUHUBAC-UHFFFAOYSA-N 299.713 3.699 0 50 CHAA CCN(C(=O)COc1ccc(Cl)cc1)C1CCCCC1 319137 LFSGTWKHOXQIJL-UHFFFAOYSA-N 295.810 3.900 0 50 CHAA C[C@H](NC(=O)Nc1ccc(F)cc1)c1ccccc1 361357 BNMXUBFIKPMVMY-NSHDSACASA-N 258.296 3.708 0 50 CHAA CCOc1ccccc1NC(=O)CSc1ccccc1 450200 GXMPDQJWFMVRCH-UHFFFAOYSA-N 287.384 3.816 0 50 CHAA O=C(CCCc1ccccc1)Nc1ccc(F)cc1 458012 GEOGRYLKIBKZBG-UHFFFAOYSA-N 257.308 3.787 0 50 CHAA COc1ccc(C)cc1NC(=O)[C@H](C)c1ccccc1 476372 VJGXBBIPVDPXGS-CYBMUJFWSA-N 269.344 3.746 0 50 CHAA Cc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C=O)cc1 732170 KHIKHDDSDAYSCO-UHFFFAOYSA-N 298.292 3.938 0 50 CHAA O=C(c1ccccc1)c1cccc(NC(=O)c2ccco2)c1 1165213 OHNJUDYSBLFAQC-UHFFFAOYSA-N 291.306 3.763 0 50 CHAA O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1 1266886 GPAIMYGNLZYSRN-UHFFFAOYSA-N 272.304 3.688 0 50 CHAA CN(Cc1ccccc1)c1cc(-c2ccccc2)ncn1 1286870 RRSHTZRTBHFTCV-UHFFFAOYSA-N 275.355 3.780 0 50 CHAA Cc1ccc(OCCCC(=O)Oc2ccc(F)cc2)cc1 1904131 ORANKEFGEZFXAT-UHFFFAOYSA-N 288.318 3.899 0 50 CHAA Cc1cc(C)c2c(n1)nn1c(NC3CCCC3)cc(C)nc21 2223091 QRQZXYFAMCDSEN-UHFFFAOYSA-N 295.390 3.557 0 50 CHAA CCOc1ccc(OCCOc2ccccc2)cc1 2985405 GNFAWRBZAZVUPI-UHFFFAOYSA-N 258.317 3.543 0 50 CHAA COc1ccc(CCC(=O)Nc2ccc(C)c(F)c2)cc1 3567388 JVBZDWXZCPVBDX-UHFFFAOYSA-N 287.334 3.714 0 50 CHAA Cc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1 4736746 FEJJCKRKJYCQGP-UHFFFAOYSA-N 296.345 3.588 0 50 CHAA biogenic CCC(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2)cc1 4740597 HKZUFCUBQDLTCG-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA Clc1cccc2c[n+](Cc3ccccc3)ccc12 6475434 RBBKBYOCTREBDR-UHFFFAOYSA-N 254.740 3.829 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)c1ccccc1Cl 6658386 AEZZGHZTYJYDMT-GFCCVEGCSA-N 273.763 3.701 0 50 CHAA CC[C@H](NC(=O)c1cccc(F)c1)c1ccccc1 6742402 JDYLULWWCQHAGD-HNNXBMFYSA-N 257.308 3.707 0 50 CHAA C[C@H](Nc1ncnc2sccc12)c1cccs1 7981088 IIBONDZJQDQLGZ-QMMMGPOBSA-N 261.375 3.926 0 50 CHAA COc1cccc(CC[C@H]2CCCN(C(=O)C(C)C)C2)c1 12466553 ICKZBCNHRGNWTP-MRXNPFEDSA-N 289.419 3.522 0 50 CHAA Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2 18116981 IVZOSCLDRXLTLK-UHFFFAOYSA-N 267.376 3.512 0 50 CHAA C1=CC[C@H](CN2CCN(C3CCCCCC3)CC2)CC1 19790088 KUIDKYKLCWSCLF-KRWDZBQOSA-N 276.468 3.683 0 50 CHAA CCOC(=O)/C=C/CCCCCCO[C@@H]1CCCCO1 43764004 AXXTXZDFSADIJE-BPLPYTOXSA-N 284.396 3.599 0 50 CHAA Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1ncc[nH]1 67955326 PRPDWZPLRZECKT-UHFFFAOYSA-N 288.738 3.564 0 50 CHAA Oc1cc(CC[C@@H]2CCCCN2)cc(-c2ccccn2)c1 71749641 IGLQJQPHLOAMRU-INIZCTEOSA-N 282.387 3.529 0 50 CHAA CC(C)c1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1 77418967 XGTAAXPHOFWOCZ-SRVKXCTJSA-N 278.421 3.575 0 50 CHAA CC(=O)[C@@H](Sc1ccccc1)C(=O)c1ccccc1 100658190 ZTGXKGGOORUUBD-MRXNPFEDSA-N 270.353 3.619 0 50 CHAA O=C(Nc1ccc(Cl)cc1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101863726 PVCPOUAXDFRYDJ-VDUILEQBSA-N 261.752 3.571 0 50 CHAA COc1nc(/C=C/c2ccc(C(F)(F)F)cc2)ncc1F 215654183 RLEOWCPIDRUPBU-QPJJXVBHSA-N 298.239 3.814 0 50 CHAA Cc1ccc(CN[C@@H](C)c2ccccc2C(F)(F)F)nn1 396607021 PJCWPLDOJWPSAI-NSHDSACASA-N 295.308 3.655 0 50 CHAA Cc1cnc(CN(Cc2ccc(Cl)cc2)C2CC2)cn1 505816220 VDJHFQOQYMCDNA-UHFFFAOYSA-N 287.794 3.603 0 50 CHAA Fc1cc(Br)cc2c1cnn2[C@@H]1CCCCO1 1083812856 HXJZYTLSTVBJDO-LBPRGKRZSA-N 299.143 3.637 0 50 CHAA Cc1scc(C(=O)Nc2cnoc2C(C)C)c1C 1262639071 RIPHQEQWTVXBDP-UHFFFAOYSA-N 264.350 3.729 0 50 CHAA CN(C)[C@@H]1CCC[C@H]1Nc1ccc2cccc(Cl)c2n1 1506418906 UPIFDOVGKXOJDX-ZIAGYGMSSA-N 289.810 3.783 0 50 CHAA Cc1cc(=O)c2cccc(-c3ccc(F)c(C)c3O)c2[nH]1 1772706079 GVJWVAJCJLFBLN-UHFFFAOYSA-N 283.302 3.657 0 50 CHAA CC[C@]12C[C@@H]1CN(C(=O)Cc1coc3cc(C)cc(C)c13)C2 1772805935 VZYCSGZDXGJRAI-DNVCBOLYSA-N 297.398 3.851 0 50 CHAA CCCCCc1nc([C@H]2CC=CCC2)n(-c2ccnn2C)n1 1772813881 YVTYLEHTZOZQMP-AWEZNQCLSA-N 299.422 3.557 0 50 CHAA O=Cc1ccc(OCc2ccc(C(F)(F)F)o2)cc1 1857533500 GRRXYZCQMJHMNB-UHFFFAOYSA-N 270.206 3.690 0 50 CHAA Cn1nc2c(c1-c1cscc1C(F)F)CCCC2 1875283601 XIVVOIPWNHNSJF-UHFFFAOYSA-N 268.332 3.965 0 50 CHAA COc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1 289952 GZLNTCAEGGARLP-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2nc(C)c(C)s2)cc1 475866 UROZLDDIVPLLKW-CMDGGOBGSA-N 272.373 3.720 0 50 CHAA O=C(O)c1sc2ncccc2c1OCc1ccccc1 1391290 GNYNDOBHVHXTIC-UHFFFAOYSA-N 285.324 3.574 0 50 CHAA COc1cc(NC(=O)Nc2ccc(C)cc2)cc(OC)c1 2883080 QIWSNDCFXRBCDQ-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CCCCNCCOCCOc1ccccc1[C@H](C)CC 3461423 QCAVBFUPORMZLB-MRXNPFEDSA-N 293.451 3.985 0 50 CHAA CC1=C[C@@H](C)C2(COC(c3cccnc3)OC2)[C@@H](C)C1 3995530 HQQCPGVJMZLJRT-VBJONLRCSA-N 273.376 3.736 0 50 CHAA biogenic C[C@@H]1CN(C)[C@H](c2ccccc2)C[C@]1(O)c1ccccc1 4011824 NVRHPKDNICAHBX-AYOQOUSVSA-N 281.399 3.587 0 50 CHAA CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCCC1)(C2)C3 4872764 IYHMIMHTYZCMKJ-UHFFFAOYSA-N 290.451 3.931 0 50 CHAA COc1ccc(NC(=O)c2c(C)cc(C)cc2C)cc1 6698479 RRRBSCPSJLMFQV-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA O=C(OC[C@@H]1CCCO1)c1ccc(-c2ccccc2)cc1 6703474 HWRPSOGKILONEF-KRWDZBQOSA-N 282.339 3.689 0 50 CHAA Nc1ccc(Oc2cccc(Br)c2)c(F)c1 20474908 ZXQXKGQSJLOELJ-UHFFFAOYSA-N 282.112 3.963 0 50 CHAA in-vitro CCOC(=O)c1sc(-c2cccc(Cl)c2)nc1C 36532713 YDAZXBFDHDJQCV-UHFFFAOYSA-N 281.764 3.949 0 50 CHAA CCC(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1C 36567009 SKXCAIDLWQHTFJ-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CC/C=C\CC[C@@H]1CC(=O)Nc2cc3c(cc21)OCO3 65383157 HHYIRTARCYQSDG-DLRQAJBASA-N 273.332 3.588 0 50 CHAA CNCCCOc1ccccc1-c1cccc2cnccc12 67843013 YJFUWHOXRHFBKH-UHFFFAOYSA-N 292.382 3.890 0 50 CHAA Cc1ccc(C(F)(F)F)cc1CN1CCCCC1=O 95498853 NTHLUDXLGQBHPF-UHFFFAOYSA-N 271.282 3.526 0 50 CHAA CN(C)C(=O)c1ccccc1-c1ccc(OCC2CC2)cc1 96135668 KCMXCFCIFGDBCR-UHFFFAOYSA-N 295.382 3.844 0 50 CHAA COc1ccc(-c2cccc3c(N)ccnc23)cc1F 96161403 MOTAVQVWINXCNE-UHFFFAOYSA-N 268.291 3.632 0 50 CHAA CCc1cc(C(=O)N2CCCCC[C@@H]2c2ccco2)no1 97604224 RJEPFSUMXHCWRJ-CQSZACIVSA-N 288.347 3.588 0 50 CHAA Cc1cc(Br)cc2c1OC(C)(C)CC2 114356559 SOQGQLUZSZZQNN-UHFFFAOYSA-N 255.155 3.861 0 50 CHAA Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1CO 116987948 NTYIHZVOJSMHHA-UHFFFAOYSA-N 256.223 3.766 0 50 CHAA Nc1ccc(Br)c(OCC2CCCCC2)c1 230796065 CHVJYXGDSBKZKY-UHFFFAOYSA-N 284.197 3.990 0 50 CHAA CCCN(Cc1ccccc1F)Cc1cncn1C1CC1 244691681 JHDFWFQBCNRHSD-UHFFFAOYSA-N 287.382 3.769 0 50 CHAA Nc1cc(Cl)cc(OC(F)(F)F)c1Br 263625397 ZOOMFFJFKXOOJS-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CCOC(=O)c1sc(-c2ccc(F)c(C)c2)nc1C 311635762 QCBPAZGXZZLXDM-UHFFFAOYSA-N 279.336 3.743 0 50 CHAA Oc1nc2cc(-c3cc(F)cc4cccnc34)ccc2o1 1506395571 BBIJVHYDUGRHJO-UHFFFAOYSA-N 280.258 3.888 0 50 CHAA Fc1ccc(-c2nccn2CC[C@@H]2CCCOC2)c(F)c1 1857673210 LKGLDYOSDSNJLK-LBPRGKRZSA-N 292.329 3.645 0 50 CHAA C[C@@H](F)COC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1 2325852827 UYOYETVZMHAHPI-LLVKDONJSA-N 298.317 3.745 0 50 CHAA Cc1nc2ccccn2c1C(=O)Nc1cccc(Cl)c1 217180 JQVZLECCGFPZKW-UHFFFAOYSA-N 285.734 3.548 0 50 CHAA CN(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 300141 YTZDBFPIBWVFCI-UHFFFAOYSA-N 275.355 3.877 0 50 CHAA Cc1occc1C(=O)Nc1ccc2ccccc2c1 341700 BCQQHBSOPLVZGY-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA aggregator Cc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl 440146 XNHZUUJHQSXXIJ-UHFFFAOYSA-N 274.703 3.578 0 50 CHAA Cc1ccc(CNC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1 464708 VERZVCNUNSTVDK-MRXNPFEDSA-N 297.398 3.696 0 50 CHAA CCc1ccc(NC(=O)[C@@H](OC)c2ccccc2)cc1 472809 VCSXWNGBEGECQP-INIZCTEOSA-N 269.344 3.575 0 50 CHAA CC[C@@H](C)N(C(=O)c1ccc(OC)c(OC)c1)[C@H](C)CC 473905 CQOPCHFONYGEOX-CHWSQXEVSA-N 293.407 3.743 0 50 CHAA O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1 1165333 FSBMFWYJFRHAIW-UHFFFAOYSA-N 288.759 3.702 0 50 CHAA c1ccc(C2(Cn3ccc4ccccc43)OCCO2)cc1 2493399 QRCFBEDWMBJLQU-UHFFFAOYSA-N 279.339 3.541 0 50 CHAA C[C@@H]1C[C@@H](C)CN(CCCCOc2ccccc2)C1 2822515 RZZGHPUMDIFXHE-HZPDHXFCSA-N 261.409 3.824 0 50 CHAA CC[C@H](C)c1ccccc1OCCOCCN1CCCC1 3003425 YWHUJKPCBOUDMF-INIZCTEOSA-N 291.435 3.691 0 50 CHAA Cc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1C 3909106 FQDLWPGMQGWEJA-UHFFFAOYSA-N 272.348 3.742 0 50 CHAA CC[C@@H](C)N(Cc1ccsc1)Cc1[nH]cnc1C 55359410 ITUVYRWOBVVCGP-LLVKDONJSA-N 263.410 3.580 0 50 CHAA CN1CCC2(CC1)O[C@@H]1CCCC[C@@H]1c1sccc12 8782741 JVVJQXXUHSTANP-GXTWGEPZSA-N 277.433 3.725 0 50 CHAA Cc1cc(C)c(CN(C)[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c(C)c1 252514313 CBNNSWWTCKVURO-NXHRZFHOSA-N 287.447 3.857 0 50 CHAA C[C@@H](NC1CCC(N)CC1)c1cccc(Cl)c1Cl 235182570 ALASNMWTRFVPSO-KPPDAEKUSA-N 287.234 3.914 0 50 CHAA c1ccc(CC[C@H]2CCCN(c3nccs3)C2)cc1 72474779 XXFDUAHNINRYNK-OAHLLOKOSA-N 272.417 3.992 0 50 CHAA C[C@]12CC[C@@H]1C[C@H]2OC(=O)COc1ccc2ccccc2c1 239091009 HPGCVSXJEMUUBG-SUMDDJOVSA-N 296.366 3.950 0 50 CHAA Oc1cc(Br)cc(OCc2ccccc2)c1 261493501 CJHMVGAKBNERSU-UHFFFAOYSA-N 279.133 3.734 0 50 CHAA Cc1ccc2c(NC(=O)N3CC=C[C@@H]3C(C)C)cccc2n1 299767186 HBFNKXZYROZXAS-QGZVFWFLSA-N 295.386 3.972 0 50 CHAA COC(=O)c1cccc(-c2cc(Cl)cc(Cl)c2)n1 85210122 OALFBMVBWDYQDN-UHFFFAOYSA-N 282.126 3.842 0 50 CHAA in-vitro CC(C)[C@@H](CN[C@H](C)C1CCC1)Nc1ccccc1 170670101 YHVFAVRDMQYPTI-RHSMWYFYSA-N 260.425 3.901 0 50 CHAA O=C1C[C@H](c2ccc(-c3ccc4scnc4c3)cc2)CN1 1875243903 DAHOKDMQWZHXCK-AWEZNQCLSA-N 294.379 3.567 0 50 CHAA CCC1(C(=O)NCCc2c[nH]c3ccccc23)CCCC1 154598646 SADNTZUXJJIGGQ-UHFFFAOYSA-N 284.403 3.797 0 50 CHAA Fc1cccc(CN(CC2CCOCC2)C2CCC2)c1 932403140 MQCPMQGNJMZAIN-UHFFFAOYSA-N 277.383 3.607 0 50 CHAA c1ccc(Cc2nnc(Nc3ccccc3)s2)cc1 63835 AGJGEZUUEYZNOA-UHFFFAOYSA-N 267.357 3.873 0 50 CHAA O=C(c1ccccc1)c1ccc(N2CCCC2)c(F)c1 84798 YXAFUTQALHEPGQ-UHFFFAOYSA-N 269.319 3.657 0 50 CHAA CC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccccc34)[C@]21C 1425745 UWINOVIQTNZSDT-SJORKVTESA-N 284.359 3.560 0 50 CHAA CCN1C(=O)O[C@]2(C)CC(C)(C)c3ccccc3[C@@]12C 1430407 UAORVLMKANAOQU-IAGOWNOFSA-N 273.376 3.814 0 50 CHAA O=C(Nc1ccccc1)Nc1cccc2cccnc12 200326 BXWRGAFZILPUDL-UHFFFAOYSA-N 263.300 3.879 0 50 CHAA Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 239013 AJOJIGWGJWZBOB-UHFFFAOYSA-N 287.775 3.876 0 50 CHAA Cc1ccc(C)c(OCC(=O)N[C@@H](C)c2ccccc2)c1 316791 KNSRFRBOOPEPPY-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1F 454225 VWDCVWNDQFDFKU-JXMROGBWSA-N 259.255 3.617 0 50 CHAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(O)cc1 469865 HTADLBPYJOZPNE-UHFFFAOYSA-N 293.775 3.776 0 50 CHAA O=C(O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 752124 DEAYYMLJCJMWHG-UHFFFAOYSA-N 276.295 3.509 0 50 CHAA Cc1cc(C(=O)[C@@H](O)c2cc(C)sc2C)c(C)s1 1430745 BPLURASZMUXCIB-ZDUSSCGKSA-N 280.414 3.960 0 50 CHAA CCCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1797575 SVCOJNCCCIHSTN-UHFFFAOYSA-N 278.735 3.724 0 50 CHAA CCC[C@H](C)NC(=O)COc1ccc(Cl)cc1Cl 2774080 QHZPMUZPXKJKJE-VIFPVBQESA-N 290.190 3.677 0 50 CHAA C[C@@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1 2876392 AHIULJZYUKZWKP-LLVKDONJSA-N 287.432 3.806 0 50 CHAA CC(C)C[C@@H](C)NC(=O)c1ccc(C(F)(F)F)cc1 3366301 TXXJXDBUTOLODT-SNVBAGLBSA-N 273.298 3.870 0 50 CHAA C[C@@H]1C[C@@H](C)CN(CCOc2ccc(Cl)cc2)C1 4845254 WORAIGZOZLJABA-CHWSQXEVSA-N 267.800 3.697 0 50 CHAA O=C(O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1 5685249 DUUFTTXEHSSHSJ-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA in-vitro COc1cccc(C(=O)O)c1OCc1cccc(Cl)c1 11797392 JXIOGMZHKWYEMZ-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)O)cc1 25760910 KPVMIESWDPRMGV-UHFFFAOYSA-N 296.301 3.685 0 50 CHAA CCCCN(C)Cc1cccc(Br)c1 32917444 CGNNNVNRCBGRLE-UHFFFAOYSA-N 256.187 3.681 0 50 CHAA CC(C)(C)OC(=O)N1c2ccccc2C(=O)CC1(C)C 39082432 KUMFMTLVOBDOIB-UHFFFAOYSA-N 275.348 3.793 0 50 CHAA COC(=O)[C@]12CCCCCCCCC[C@@]1(C(=O)OC)CC2 43761795 ITILQRWTDFQEPS-CALCHBBNSA-N 296.407 3.624 0 50 CHAA O=C(O)c1sc(-c2ccccn2)nc1-c1ccccc1 62490936 AFWYDGNOZTZZDG-UHFFFAOYSA-N 282.324 3.570 0 50 CHAA Cc1noc(C)c1[C@@H]1CCCN1Cc1ccsc1 65394994 CMZNZTFPNDDBFG-ZDUSSCGKSA-N 262.378 3.690 0 50 CHAA CCc1cc(CN(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)on1 65399320 DKNVMHUDRYWQSQ-BBRMVZONSA-N 274.408 3.661 0 50 CHAA CC(C)(C(N)=O)c1ccc(-c2cccc3cnccc23)cc1 65463436 ZHNMUPMHVCIIPH-UHFFFAOYSA-N 290.366 3.665 0 50 CHAA c1ccc2c(c1)ccn2CCCn1ccnc1C1CC1 71765244 KYLXCECVLPIGPV-UHFFFAOYSA-N 265.360 3.806 0 50 CHAA CN(Cc1cccc2ncccc12)C(=O)[C@@H]1CC=CCC1 77301662 YXZKNLFTAZYFLK-CQSZACIVSA-N 280.371 3.550 0 50 CHAA C[C@@H](c1ccon1)N(C)C(=O)c1cc2ccccc2s1 215636192 HXFRJRJTVYIKQK-JTQLQIEISA-N 286.356 3.723 0 50 CHAA c1ccc(CC[C@H]2CCCCN2CCc2ccccn2)nc1 252503886 VGZYOTNNLMALHX-LJQANCHMSA-N 295.430 3.506 0 50 CHAA c1ccc2oc(-c3noc(-c4cncs4)n3)cc2c1 253433654 ZTGJAPZKMLVBRJ-UHFFFAOYSA-N 269.285 3.606 0 50 CHAA COCCN(C(=O)Nc1c(C)cccc1C)c1ccccc1 585119653 ONGWXOJKRBIDSR-UHFFFAOYSA-N 298.386 3.988 0 50 CHAA C/C=C/C(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 820389898 OQHUPXPXQVVULM-FIMWJMCYSA-N 275.367 3.573 0 50 CHAA CCc1ncoc1C(=O)N[C@@H](CC)c1cc(C)ccc1C 1120763374 VRMCWHPGIJXANO-AWEZNQCLSA-N 286.375 3.735 0 50 CHAA CC(C)[C@@H](c1ccccc1)c1nnc([C@H]2CCCO2)o1 1325816776 CJIQGSLZAYMPRS-KGLIPLIRSA-N 272.348 3.709 0 50 CHAA COc1ccc(Nc2nc3ccccc3n3cncc23)cc1 1458063559 QSQNYWKQBVSGPQ-UHFFFAOYSA-N 290.326 3.635 0 50 CHAA Cc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1Cl 1704355692 WSQQIVXQYFLAHG-GEEKYZPCSA-N 293.838 3.630 0 50 CHAA O=C(Nc1cccc2cccnc12)NC1CCCCC1 314604 FENQXWOUCAUCLZ-UHFFFAOYSA-N 269.348 3.689 0 50 CHAA Cc1c(C=O)c2ccccc2n1Cc1cccc(F)c1 336391 CWCWNEZZLUBYLV-UHFFFAOYSA-N 267.303 3.950 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncc1 362166 BGYMOCCFNISYIR-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA CCc1nnc(NC(=O)C2CCC(C(C)(C)C)CC2)s1 371906 FRNNRCYYCXIPPE-UHFFFAOYSA-N 295.452 3.892 0 50 CHAA CC[C@H]1CCCCN1S(=O)(=O)c1cc(C)c(C)cc1C 384533 GMLUDRXWBXMIPB-HNNXBMFYSA-N 295.448 3.565 0 50 CHAA Clc1ccc2ncn3c(-c4ccccc4)nnc3c2c1 397620 NHCHJGYXUAZHAY-UHFFFAOYSA-N 280.718 3.598 0 50 CHAA COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1 437340 LPLSLEOFBMPIFG-UHFFFAOYSA-N 293.533 3.628 0 50 CHAA biogenic,in-vitro COc1ccc([C@H](C)NC(=O)c2ccccc2C)cc1OC 451382 OGRMHAAJBNGUPQ-ZDUSSCGKSA-N 299.370 3.503 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C 498383 GAJRCKIQYLSHDV-PKNBQFBNSA-N 251.329 3.955 0 50 CHAA CCCCOc1ccc(/C=C/C(=O)NCc2ccco2)cc1 1779900 KUEQJIVNNCECOB-DHZHZOJOSA-N 299.370 3.788 0 50 CHAA COc1ccc(OC)c(NC(=O)Nc2ccc(C)cc2)c1 1891490 ALBUHIJRNFEAAW-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA O=C(NC1CCCCC1)c1cc(-c2ccc(F)cc2)on1 2465472 YMKQZBWJQPLULJ-UHFFFAOYSA-N 288.322 3.543 0 50 CHAA OCc1cn(-c2ccccc2Cl)nc1-c1ccccc1 2544761 HMBZCCQHAIYIQU-UHFFFAOYSA-N 284.746 3.685 0 50 CHAA O=C(CCc1ccccc1F)Nc1ccc(F)cc1 4840964 XCLMKXSXXWAHDY-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA CCc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S 6492185 SWYMHXKTXCDIGL-UHFFFAOYSA-N 282.372 3.554 0 50 CHAA CC[C@@H](NC(=O)Cc1ccccc1F)c1ccccc1 6731422 BSMTYHSRQVBBME-MRXNPFEDSA-N 271.335 3.636 0 50 CHAA CC(=O)Oc1cccc(NC(=O)c2ccccc2Cl)c1 6746345 KBLYIYVSDMCECQ-UHFFFAOYSA-N 289.718 3.518 0 50 CHAA Cc1cccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)n1 13161650 VBOFBZQRQAXTLI-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA C[C@H]1CN(C/C=C/c2ccccc2)Cc2ccccc2O1 14994246 QFVLWNNPSFVYHU-JCVNQNCUSA-N 279.383 3.983 0 50 CHAA Fc1ccc(CC2CCN(Cc3cscn3)CC2)cc1 20201601 UDPKFRIJKYRHOU-UHFFFAOYSA-N 290.407 3.737 0 50 CHAA CN1CC2=C(C1=O)c1cc(Cl)ccc1Oc1ccccc12 34126533 KXKUDCTZEMWVDQ-UHFFFAOYSA-N 297.741 3.829 0 50 CHAA in-vitro Fc1ccc(CC(F)(F)F)c(Br)c1 67794633 WRUCFQFVEHTUND-UHFFFAOYSA-N 257.024 3.693 0 50 CHAA CC(C)c1nnc(CN2C(=O)c3cccc4cccc2c34)o1 95359386 VUBVGNILSVOMDP-UHFFFAOYSA-N 293.326 3.507 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101514797 HLLMKAGHNZRMKS-ORIJERBGSA-N 289.444 3.780 0 50 CHAA CCC1(NC(=O)NCCc2c[nH]c3cccc(C)c23)CCC1 176047804 YRDITITZPDJTAQ-UHFFFAOYSA-N 299.418 3.651 0 50 CHAA Cc1cccc(O[C@H](C)c2nc(C3CC3)no2)c1F 180696857 WBIFVGUDCPFKOW-SECBINFHSA-N 262.284 3.535 0 50 CHAA CCOC(=O)c1cc2cc(Br)cc(F)c2o1 205829996 ICIVCGROOXFLBI-UHFFFAOYSA-N 287.084 3.511 0 50 CHAA Cc1cc(Nc2ccc3c(c2)OC2(CCCCC2)O3)ncn1 225558527 IOZCHZHVMBYGSW-UHFFFAOYSA-N 297.358 3.960 0 50 CHAA Cc1noc(C)c1C(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C 247247779 DOHCZYAKUJLAOO-KFNAQCHYSA-N 298.386 3.698 0 50 CHAA Nc1c(-c2nc(-c3ccccc3)no2)sc2ncccc12 252494596 NZIZVDVZMIYAFF-UHFFFAOYSA-N 294.339 3.596 0 50 CHAA CN(C(=O)c1cccn1C1CC1)C(C)(C)c1ccccc1 253423172 UDPMFPJMXXHCEG-UHFFFAOYSA-N 282.387 3.830 0 50 CHAA C[C@]12[C@H]3[C@@H]4[C@@H]5CC[C@@H]4[C@@]14OC[C@]41[C@@H]5[C@@H]3[C@H]3[C@H]1[C@H]1CCC[C@H]1[C@H]32 253596062 MQVLKYFHCBNAPZ-YLPJQNLCSA-N 294.438 3.586 0 50 CHAA Nc1cc(Br)cc(Cl)c1C(F)(F)F 263624034 MVUBCSABBPDJRM-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CCCc1nc(C)cc(-c2cccc(OC)c2F)n1 426394464 BZQBLKSRZLPSMC-UHFFFAOYSA-N 260.312 3.552 0 50 CHAA CC1(C)CN(c2nccs2)C[C@@H]1c1ccccc1 426498775 VRLMOXYTWCWIAZ-CYBMUJFWSA-N 258.390 3.773 0 50 CHAA COc1cc(CN2CCCc3ccccc3C2)cc(OC)c1 513733119 NSNDLBBUVBPHHB-UHFFFAOYSA-N 297.398 3.652 0 50 CHAA Cc1ccc2ccnc(N3CCCO[C@H](C(C)C)C3)c2c1 576985324 WEXLFTYRZJQTAL-KRWDZBQOSA-N 284.403 3.795 0 50 CHAA COc1cc([C@@H](C)NC2CC(c3ccccc3C)C2)ccn1 952845721 KIKJDUIKFIYIEB-ODIFPOPNSA-N 296.414 3.995 0 50 CHAA CCc1cc(-c2cccc3cnccc23)cc2c1NC(=O)C2 1875324953 PKEFGOABJCCVPV-UHFFFAOYSA-N 288.350 3.959 0 50 CHAA Fc1cc(-c2ccncc2)ccc1/C=C/c1cnccn1 2325855909 UANMPGDXBROTKI-ONEGZZNKSA-N 277.302 3.848 0 50 CHAA COc1cnccc1-c1ccc([C@@H](C)N2CCCC2)cc1 2356165733 HQOUKDVBFGLFET-CQSZACIVSA-N 282.387 3.914 0 50 CHAA CCOC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 54163 KWLHEFQPHANDGF-NSHDSACASA-N 277.751 3.804 0 50 CHAA CCOC(=O)c1cc2c(s1)-c1ccccc1CC2 68789 VAEWXGXOYMXYFS-UHFFFAOYSA-N 258.342 3.690 0 50 CHAA COC(=O)N[C@H]1c2ccccc2Oc2ccc(C)cc21 143945 AWJIHWKMSGZIMD-HNNXBMFYSA-N 269.300 3.546 0 50 CHAA O=C(Nc1ccccc1)c1cc(-c2ccc(Cl)cc2)[nH]n1 290171 IZSDLEOGJYITAA-UHFFFAOYSA-N 297.745 3.982 0 50 CHAA CC[C@@H](C(=O)Nc1ccccc1NC(C)=O)c1ccccc1 312158 GXLIDVWJNKZMSG-OAHLLOKOSA-N 296.370 3.777 0 50 CHAA O=C(NCc1ccccc1Cl)c1ccccc1Cl 395865 AFTFEXOMQDSVDY-UHFFFAOYSA-N 280.154 3.923 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)c(C)c1 397439 WDGBODFOVCJUCA-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA CCC[C@H](C)NC(=O)c1c(Cl)cccc1Cl 441524 OYVARZKXDXJICR-QMMMGPOBSA-N 260.164 3.912 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)N(C)Cc1ccccc1 617447 SJABKTFQWQYFLI-QGZVFWFLSA-N 283.371 3.503 0 50 CHAA COc1cccc([C@H](C)NC(=O)Nc2cccc(F)c2)c1 2853275 BANGSUHACYQQGX-NSHDSACASA-N 288.322 3.717 0 50 CHAA COc1ccc(Cl)c(-c2nc(C)c(C)c(C)n2)c1 2356165388 GKLAEUOUFAVJHS-UHFFFAOYSA-N 262.740 3.731 0 50 CHAA CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2C)cc1 6741460 UBEQSJGKEFGGBH-UHFFFAOYSA-N 297.358 3.622 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1 8383036 KWSRQXSFVWAYBG-UHFFFAOYSA-N 268.360 3.567 0 50 CHAA CO[C@H](C)c1ccc(-c2c(C)nc3n[nH]c(N)c3c2C)cc1 1506396003 FZMOCMBUNBWSPA-LLVKDONJSA-N 296.374 3.531 0 50 CHAA O[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1 156392 LIZDGCXCDJOWBS-ZDUSSCGKSA-N 252.235 3.787 0 50 CHAA biogenic,in-vitro CCOC(OCC)c1ccc(C(OCC)OCC)cc1 2576987 DASGCPYQJHPYBK-UHFFFAOYSA-N 282.380 3.830 0 50 CHAA Clc1cccc(Cl)c1-c1nc2ccncc2[nH]1 71166831 CFNAUAQAAHTHKD-UHFFFAOYSA-N 264.115 3.932 0 50 CHAA COc1ccc(C)nc1NC(=O)C1CCC(C)(C)CC1 155838703 IOQRNBXXULIPJK-UHFFFAOYSA-N 276.380 3.554 0 50 CHAA CCCCc1ccc(NC(=O)c2cccnc2OC)cc1 495254693 VEKJOMBQRRXRAX-UHFFFAOYSA-N 284.359 3.685 0 50 CHAA CCc1ccc(CN2CCC[C@H](c3n[nH]cc3CC)C2)cc1 39445381 UWVIDAQTEIXTEG-SFHVURJKSA-N 297.446 3.914 0 50 CHAA CO[C@H](C)c1cccc(N[C@@H]2C[C@H](C)N(C)C[C@@H]2C)c1 245608934 UIHKEERKLQQKBS-SZOQZIPDSA-N 276.424 3.535 0 50 CHAA CCCN(CC1CC1)C(=O)c1[nH]c2c(F)cccc2c1C 97681755 ZFQMZLACQFJWMI-UHFFFAOYSA-N 288.366 3.878 0 50 CHAA C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 239184814 RAEVZJVIAYFCKP-ZMYPEMHKSA-N 283.415 3.731 0 50 CHAA CCCCCCC(=O)Nc1ccc(Br)cn1 38140124 GYIYOVLBQUMHOD-UHFFFAOYSA-N 285.185 3.753 0 50 CHAA C=Cc1cccc(CN2CCC[C@H](C(=O)CC)C2)c1 1529187006 NWINFPGPLPVCFN-INIZCTEOSA-N 257.377 3.521 0 50 CHAA COc1cnc(C)cc1-c1cnc2cccc(F)c2c1 1875245965 UZAMXCLPPSWRBI-UHFFFAOYSA-N 268.291 3.753 0 50 CHAA OCc1cc(Br)ccc1OCc1ccccc1 474750 AIDBRISXEJMHLS-UHFFFAOYSA-N 293.160 3.520 0 50 CHAA in-vitro CC(C)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 5413920 CCYFHZVZJDVQRA-UONOGXRCSA-N 289.375 3.640 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCC[C@@H](C)C2)ccc1Cl 13329809 JRTHKRXNYCJFRD-DGCLKSJQSA-N 295.810 3.674 0 50 CHAA CCCCCC(=O)Nc1cc(N(C)C)nc2ccccc12 13511991 MOGWQKYCKKYTOM-UHFFFAOYSA-N 285.391 3.820 0 50 CHAA FC(F)Oc1ccc(Cl)c(Br)c1 15444637 YPKJIEMJTXQKGI-UHFFFAOYSA-N 257.461 3.704 0 50 CHAA CCN1CCC[C@@H](n2ccnc2-c2cccc3cc[nH]c23)C1 1857675625 GAANSLBSDKFESR-OAHLLOKOSA-N 294.402 3.688 0 50 CHAA COC(=O)c1c(-c2ccc(C)cc2)[nH]c2ccccc12 12404973 OEUQMMHSABGNLU-UHFFFAOYSA-N 265.312 3.930 0 50 CHAA in-vitro Cc1cccc(NC(=O)N[C@H](C)c2ccccc2)c1 6730897 AUYJIGYLBGXGDY-CYBMUJFWSA-N 254.333 3.878 0 50 CHAA CC[C@@H](N[C@@H](c1ccccn1)C1CC1)c1cccc(C)n1 2325798669 NRNHMKHZBGJKBL-CRAIPNDOSA-N 281.403 3.977 0 50 CHAA CC[C@@H](C(=O)Nc1cc(OC)ccc1OC)c1ccccc1 30788 OIAFLMQIEPFIPY-OAHLLOKOSA-N 299.370 3.836 0 50 CHAA Cc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 239119 XVYBNRFPCMXDQG-UHFFFAOYSA-N 297.379 3.949 0 50 CHAA Cc1cc(C)cc(NC(=O)c2c(C)nc3ccccn23)c1 277517 LAXIVZDMGUMJSP-UHFFFAOYSA-N 279.343 3.512 0 50 CHAA COc1ccc(C)cc1NC(=O)N(C)C1CCCCC1 397271 BEUAKPURANPSPI-UHFFFAOYSA-N 276.380 3.800 0 50 CHAA O=C(c1ccccc1)C1(Br)CCCCC1 1594458 PCGUFFXUXWUSJJ-UHFFFAOYSA-N 267.166 3.967 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 3807917 FMGSKLZLMKYGDP-USOAJAOKSA-N 288.431 3.879 0 50 CHAA endogenous,fda Cc1cc(C)cc(NC(=O)CCN2C[C@H](C)C[C@@H](C)C2)c1 4724650 OCLHVHHCVCPPFH-HZPDHXFCSA-N 288.435 3.610 0 50 CHAA CC(C)Oc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 4837784 YJSDDCYXMCSIPD-AWEZNQCLSA-N 299.370 3.880 0 50 CHAA O=C(c1c(F)cccc1Cl)N1CCCCCCC1 6729227 DISJRASROAOKRP-UHFFFAOYSA-N 269.747 3.885 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)COc2ccccc2)c1 6729580 WDHBIJHYOZOUOU-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA COCCCNCc1ccc(-c2cccc(F)c2C)o1 225391957 IDIBDFSYRYIABP-UHFFFAOYSA-N 277.339 3.520 0 50 CHAA C[C@@H]1CCC[C@H](O[C@H](C)C(=O)N(C)C2CCCCC2)C1 225434285 PWWUTIDGFCHZIF-FMKPAKJESA-N 281.440 3.761 0 50 CHAA c1coc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1 23471728 BIZSEHPFITVFIS-ZWKOTPCHSA-N 288.435 3.509 0 50 CHAA CC(C)NCc1ccccc1OCc1ccc(F)cc1 10435873 RMAMHFRAFFKROS-UHFFFAOYSA-N 273.351 3.903 0 50 CHAA CC(C)=CCC[C@H](C)C[C@H]1OC[C@@H](CN2CCCCC2)O1 20130679 BABQJPAGASLVKB-KSZLIROESA-N 295.467 3.986 0 50 CHAA COc1ccccc1C(=O)Nc1ncc(C(C)C)s1 145382446 HGYPXWQMZAZYFL-UHFFFAOYSA-N 276.361 3.527 0 50 CHAA O=C(C[C@H]1OC(=O)c2ccccc21)c1ccc(Cl)cc1 98593 LHUXQZIYLYLCEV-OAHLLOKOSA-N 286.714 3.825 0 50 CHAA CC(C)(C)OC(=O)NC(C)(C)c1cccc(F)c1 67801304 ZIGJZZZOBRPZTI-UHFFFAOYSA-N 253.317 3.586 0 50 CHAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)C)cc1 1460471 QSZOIOSWEMYRNV-HNNXBMFYSA-N 295.448 3.763 0 50 CHAA CCN(CCCn1ccnc1C)c1ccc2[nH]ccc2c1 240534585 GOSYKMVAJMORHU-UHFFFAOYSA-N 282.391 3.589 0 50 CHAA C[C@@H]1CCCC[C@@H]1OCC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 240534572 GOQOGUJRLNXIPV-HHARLNAUSA-N 293.451 3.761 0 50 CHAA Oc1ccc(-c2nc(C3CCCCC3)no2)c(F)c1 131912603 ZRRHPVOJPHLEMJ-UHFFFAOYSA-N 262.284 3.629 0 50 CHAA COc1ccc(-c2nccn2C(C)C)c2ccc(C)nc12 426674345 SMSIENZPTFQLHQ-UHFFFAOYSA-N 281.359 3.996 0 50 CHAA COc1ncccc1NC(=O)c1oc2cc(C)ccc2c1C 334163234 XLSGEULDSUALFG-UHFFFAOYSA-N 296.326 3.706 0 50 CHAA CCn1ccc(CCNCc2c(Cl)cccc2Cl)n1 1875315982 PMXFWNVBOLVYCN-UHFFFAOYSA-N 298.217 3.542 0 50 CHAA CCN(C(=O)/C=C/c1ccccc1)c1ccccc1 15784777 MBRKMJKGWQMHJC-BUHFOSPRSA-N 251.329 3.753 0 50 CHAA COc1cccc(-c2nc3c(Cl)cccc3c(=O)o2)c1 12421347 MQBUIKINCPZHHK-UHFFFAOYSA-N 287.702 3.517 0 50 CHAA CCCCOc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1 16602966 YOZJVDPVGBMUBS-AWEZNQCLSA-N 298.386 3.752 0 50 CHAA CCC1CCC(NCc2cccc(OC)c2OC)CC1 276989 XXJWJTZWWVOQFV-UHFFFAOYSA-N 277.408 3.762 0 50 CHAA CN(Cc1ccccc1Cl)C[C@H](O)c1ccccc1 23280278 VEUVRHMVUVVBFC-INIZCTEOSA-N 275.779 3.505 0 50 CHAA C[C@]12CCCC[C@@H]1c1c(ccc3ccccc13)C(=O)N2 93588 WATQVSNWFYICCW-QAPCUYQASA-N 265.356 4.000 0 50 CHAA Cc1cc2c(nc1C)sc1c(=O)n(CC(C)C)ccc12 2325899660 QABCTPKYVIKVOV-UHFFFAOYSA-N 286.400 3.884 0 50 CHAA Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 60294 NUBVALAAYASFDS-UHFFFAOYSA-N 271.703 3.899 0 50 CHAA aggregator,biogenic CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2C)c(C)c1 61510 BASVNEYNSWZEGT-UHFFFAOYSA-N 296.370 3.887 0 50 CHAA CC(C)CNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 67021 WDHXSUPDUPQKKE-AWEZNQCLSA-N 261.409 3.761 0 50 CHAA CCC(CC)NC(=O)c1cc(Cl)ccc1Cl 456380 ILXZGYUXYFSXFN-UHFFFAOYSA-N 260.164 3.912 0 50 CHAA Cc1cc(C)cc(OCC(=O)NCCC2=CCCCC2)c1 466840 PKCWXOZGFZQCIL-UHFFFAOYSA-N 287.403 3.689 0 50 CHAA O=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)CCC2 1395037 PRTDHTBBCZAJCR-UHFFFAOYSA-N 288.350 3.841 0 50 CHAA Cc1cc(C)nc(SC/C=C/c2ccccc2)n1 2828887 OELKEPLPXWYLML-RMKNXTFCSA-N 256.374 3.899 0 50 CHAA Cc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1 3908599 SVWKTMVSSUWMRX-UHFFFAOYSA-N 294.310 3.608 0 50 CHAA O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1 4031662 XXLNVRGXECGOQP-UHFFFAOYSA-N 278.720 3.795 0 50 CHAA aggregator CC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OC 4056177 JPAKUZYUMUFDRP-INIZCTEOSA-N 270.328 3.684 0 50 CHAA CC[C@](O)(c1ccccc1)c1cc(Cl)ccc1N 4344190 IAXHFKRPWPTGBO-HNNXBMFYSA-N 261.752 3.568 0 50 CHAA COc1cc(/C=C\c2ccc(OC)c(O)c2)cc(OC)c1 4847334 UQIWTPQGJCCTPA-PLNGDYQASA-N 286.327 3.588 0 50 CHAA in-vitro Cc1ccc(C)c(NC(=O)c2cc(=O)c3ccccc3o2)c1 4865669 OAQVNGCKXLTEEF-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA CC(C)=CCC[C@H](C)C(=O)OCCOc1ccccc1 5193846 WGUCBIWCUXRVBK-HNNXBMFYSA-N 276.376 3.991 0 50 CHAA Cc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 6328426 IPAJNVRQWCOJLH-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA O=C(Nc1nc(-c2ccccn2)cs1)C1CCCCC1 6347216 YKPQFMSWBPQAGQ-UHFFFAOYSA-N 287.388 3.724 0 50 CHAA Cc1cc(Cl)ccc1Oc1ccc(C(=O)O)o1 6826104 DDLRVSAMABXWRQ-UHFFFAOYSA-N 252.653 3.732 0 50 CHAA COc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 13328771 IYZAVDPNFFSNDU-CQSZACIVSA-N 283.371 3.803 0 50 CHAA O[C@@H](CCN1CC[C@@H](c2ccccc2)C1)c1ccccc1 22215816 YRKGHRWEQRXNBR-MOPGFXCFSA-N 281.399 3.600 0 50 CHAA O=Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1O 65342032 WADPPFMGFAJDQJ-UHFFFAOYSA-N 266.218 3.891 0 50 CHAA CCc1ccc2nc(NCc3cnc(C)cn3)cc(C)c2c1 65405649 TURQTYFWGXPXDB-UHFFFAOYSA-N 292.386 3.816 0 50 CHAA CCCCC[C@@H](C)NC(=O)N1CCOc2ccccc2C1 79431415 GIYVSQCDOIDHTI-CQSZACIVSA-N 290.407 3.559 0 50 CHAA Clc1cccc(Cl)c1-c1nc([C@@H]2CCOC2)no1 96139195 AOYJLGUNNCMYAG-SSDOTTSWSA-N 285.130 3.547 0 50 CHAA Cc1ccc(NC(=O)OC[C@H]2C[C@H]3C=C[C@H]2C3)cc1 100819373 YOOYFLIJNWVWML-MELADBBJSA-N 257.333 3.756 0 50 CHAA CO[C@H]([C@H]1CCCCC1=O)C1([Si](C)(C)C)CC1 169829553 GMDYHIXLGVANRC-WCQYABFASA-N 254.446 3.633 0 50 CHAA Cc1cccc([C@@H](C)NC(=O)c2cc(C3CC3)on2)c1C 172268202 YYAGADSLTYNWFC-GFCCVEGCSA-N 284.359 3.660 0 50 CHAA O=C([C@@H]1CC=CCC1)N1CC[C@H](c2c(F)cccc2F)C1 184934199 JCKOIEVMABGXKO-OLZOCXBDSA-N 291.341 3.637 0 50 CHAA OCCCn1cnc(-c2ccccc2)c1-c1ccccc1 202526905 GVAOEDDUSFHHEN-UHFFFAOYSA-N 278.355 3.600 0 50 CHAA O=C(C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12)N1CCC[C@@H]1c1cccs1 241837565 SLECUNGBSGSPOX-CWFCOSEVSA-N 287.428 3.704 0 50 CHAA Clc1scnc1-c1noc(CCc2cccs2)n1 463182642 UJLZLJPCKAIBLE-UHFFFAOYSA-N 297.792 3.693 0 50 CHAA C[C@@H](c1ccc(CN(C)Cc2ccoc2)cc1)N(C)C 823716271 IPOJPCHCGVRNLM-AWEZNQCLSA-N 272.392 3.534 0 50 CHAA CCCN1CC[C@H](Nc2ccc3cc(Cl)ccc3n2)C1 1506408730 OXZPEZMJVRHRIK-AWEZNQCLSA-N 289.810 3.784 0 50 CHAA C[C@@]12C[C@@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2 1772804772 UEPGYTCTJNHMIY-ABAIWWIYSA-N 274.364 3.795 0 50 CHAA O=c1c(Br)coc2c(Cl)cc(Cl)cc12 57956 VOMDGEQRRZNLJP-UHFFFAOYSA-N 293.931 3.862 0 50 CHAA biogenic COc1cccc(C(=O)Nc2ccc(OC(C)C)cc2)c1 144414 UPYAHWCNZIQJFC-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA COC(=O)c1ccccc1SCc1ccccc1 264358 OHDNBRPHQQYIHN-UHFFFAOYSA-N 258.342 3.766 0 50 CHAA Cc1cccc(NC(=O)CCc2ccccc2)c1C 299795 GALHEMLWLFKKEJ-UHFFFAOYSA-N 253.345 3.875 0 50 CHAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nccs1 306934 LIYKMEVZIOOVLZ-UHFFFAOYSA-N 296.779 3.593 0 50 CHAA Cc1ccc(NC(=S)NCCc2ccccc2)cc1 346549 WXQZJFGCPLVYBC-UHFFFAOYSA-N 270.401 3.524 0 50 CHAA CCc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 375535 RDOGXNOZNZNJGU-VQHVLOKHSA-N 295.338 3.630 0 50 CHAA O=C(Nc1ccc(Cl)cc1)c1ccc2nccnc2c1 432236 QIOCOVDZAUVWOF-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA O=C(Nc1ccccc1OC(F)F)c1ccccc1 556084 XSJHODDLJUBHRO-UHFFFAOYSA-N 263.243 3.540 0 50 CHAA NNc1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl 2573958 QLTSRWAPKUSFOY-UHFFFAOYSA-N 281.011 3.576 0 50 CHAA in-vitro CCCOc1cccc(NC(=O)c2cc(C)oc2C)c1 2860296 AHHYOJNXOKQELF-UHFFFAOYSA-N 273.332 3.938 0 50 CHAA COc1ccc(OCCCOc2cccc(OC)c2)cc1 2904739 UCKZCCOWUBFUAU-UHFFFAOYSA-N 288.343 3.552 0 50 CHAA O=c1oc(Nc2cccc(Cl)c2)nc2ccccc12 3135990 XFMFCABUVISWCB-UHFFFAOYSA-N 272.691 3.585 0 50 CHAA COc1cccc(OC)c1C(=O)Nc1cc(C)ccc1C 4010718 PAOAYTXWGURZNO-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA NC(=O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 4011722 JJKXFBVCFPOXFQ-UHFFFAOYSA-N 297.357 3.773 0 50 CHAA COC(=O)c1cc2ccccc2c2c1C(=O)c1ccccc1-2 4826755 MHJUEFNBCMYNDN-UHFFFAOYSA-N 288.302 3.838 0 50 CHAA CCc1ccc(NC(=S)N2CCCC[C@@H]2C)cc1 7519014 IJCFAWVFVIOETQ-LBPRGKRZSA-N 262.422 3.820 0 50 CHAA Oc1ccccc1-c1cc(-c2ccc(F)cc2)[nH]n1 13126729 PCCNBBWUCGTENW-UHFFFAOYSA-N 254.264 3.588 0 50 CHAA CCOc1ccc(Br)c(C(F)(F)F)c1 16158924 SMBKTJHPNAJJOC-UHFFFAOYSA-N 269.060 3.867 0 50 CHAA in-vitro CC(=O)Nc1cccc(-c2cccc(-c3cc[nH]n3)c2)c1 19794534 OIDXXBAWAOVPIL-UHFFFAOYSA-N 277.327 3.702 0 50 CHAA Cc1ccsc1-c1cccc(C(=O)c2nccn2C)c1 32534801 LQKKOGARCCKASN-UHFFFAOYSA-N 282.368 3.688 0 50 CHAA CCOC(=O)C(F)(F)c1cc(Cl)ccc1Cl 52232638 HLCRPNOXAKFYQG-UHFFFAOYSA-N 269.074 3.648 0 50 CHAA in-vitro Cc1cccc(C(=O)N(Cc2ccco2)[C@H](C)C(C)C)n1 55169153 QLEJIZZHHXJGSO-CQSZACIVSA-N 286.375 3.670 0 50 CHAA Cc1cc(CN2CCC[C@@H](c3ccccc3)CC2)on1 66898251 WKYGYCQWKATKJP-MRXNPFEDSA-N 270.376 3.753 0 50 CHAA COc1cccc(OC)c1-c1ccccc1-c1nnc(C)o1 96163792 CYBPRXMWMSEONT-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@@H](O)c1c[nH]c2ccccc12 100729254 FCFVKMVRBGXHIB-INIZCTEOSA-N 285.730 3.738 0 50 CHAA Fc1nn([C@@H]2CCCCO2)c2ccc(Br)cc12 114546255 GCWXLPSTFDLJSF-NSHDSACASA-N 299.143 3.637 0 50 CHAA Cc1noc(C)c1CSc1ncccc1Br 127458052 VCJARXNUKIOQLA-UHFFFAOYSA-N 299.193 3.741 0 50 CHAA C[C@H](NCc1ccc(-n2ccnc2)c(F)c1)c1ccccc1 127819955 HUAATYXZCGVHQQ-AWEZNQCLSA-N 295.361 3.862 0 50 CHAA Cc1cc(C[C@@H](C)N[C@@H](C)c2csc(C(C)C)n2)n[nH]1 186423634 WZQQEMULXOBAAE-PWSUYJOCSA-N 292.452 3.580 0 50 CHAA CC(C)(C)Oc1ccccc1NCC[C@@H]1CCCO1 189650563 SBNZHIUQKOMBPG-ZDUSSCGKSA-N 263.381 3.845 0 50 CHAA Cc1cc2[nH]ncc2cc1NC(=O)Cc1ccc(Cl)cc1 252502261 UOXBSULLVXEOPG-UHFFFAOYSA-N 299.761 3.706 0 50 CHAA O=C1CCCC[C@@H]1[C@H]1CCCCCN1C(=O)CC1CCC1 253429384 CQOQLRAANINWMF-HZPDHXFCSA-N 291.435 3.707 0 50 CHAA CC[C@@H]1CC[C@H](c2nnc([C@H]3CCO[C@@H]3C(C)(C)C)o2)O1 299743594 LNGGWAGUHOZXTL-XQHKEYJVSA-N 294.395 3.618 0 50 CHAA Cc1cc2cc(CN3CC([C@H]4CCOC4)C3)oc2cc1C 376020645 HALJCPXUGOZWPM-AWEZNQCLSA-N 285.387 3.518 0 50 CHAA O=C(NCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2 408513024 FSEMQPHYXCFNAB-UHFFFAOYSA-N 289.341 3.662 0 50 CHAA C[C@@H](CN1CCCCCC1)NCCCOC1CCCCC1 1506422233 QEZICWFIJFNHEC-KRWDZBQOSA-N 296.499 3.580 0 50 CHAA C[C@]12C[C@@H]1CN(Cc1cc(C3CCCCC3)no1)C2 1772816312 NFUHRKRXVHSFGC-CZUORRHYSA-N 260.381 3.564 0 50 CHAA Cc1scnc1[C@@H](C)n1ccnc1-c1ccc(O)cc1 1875249469 UYCIBEUCXRMQOG-SNVBAGLBSA-N 285.372 3.630 0 50 CHAA c1ccc(Oc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)cc1 1875382386 ZKPHTPJKMGWZTC-JXFKEZNVSA-N 295.382 3.952 0 50 CHAA COc1ccc2c(Nc3ccc(F)c(OC)c3)ncnc2c1 2325822821 QOZQMOFAVUXFGG-UHFFFAOYSA-N 299.305 3.530 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 29723 XZMOBKLRYXTSSS-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA in-vivo O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1 88551 VOAGRCWYJDZBFU-UHFFFAOYSA-N 297.339 3.647 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccccc1C 128764 UXERYJOJITUDQY-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA COc1cc2c(cc1OC)[C@@H](c1ccc(C)cc1)N(C)CC2 197220 BGLDTMLFNFLJDH-LJQANCHMSA-N 297.398 3.590 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccccc1 318487 XGGBKANBFOGYAV-HZPDHXFCSA-N 297.398 3.591 0 50 CHAA CC(=O)Nc1ccc(-c2cn3cc(Cl)ccc3n2)cc1 333142 BXSDQRSOPUYPFI-UHFFFAOYSA-N 285.734 3.613 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1 373640 YYOWGEMUFKSPSK-UHFFFAOYSA-N 286.350 3.924 0 50 CHAA CC(C)C(=O)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 447565 JQDGKMFGFVCAIM-UHFFFAOYSA-N 296.326 3.795 0 50 CHAA O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@H]1c1ccccc1 461685 DGGIRTJTQPHLGE-JKSUJKDBSA-N 285.774 3.760 0 50 CHAA CC(C)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 476280 QBNBAJJSESSFQS-UHFFFAOYSA-N 271.335 3.879 0 50 CHAA CCCCc1c(CCC)c(=N)c2ccccc2n1C 2055839 KEUFFISILHOPIT-UHFFFAOYSA-N 256.393 3.953 0 50 CHAA biogenic C[C@H](Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1 2508409 VLDWDWRZHBBJLU-ZETCQYMHSA-N 284.146 3.506 0 50 CHAA CCN(Cc1ccccc1)C(=O)CCCOc1ccccc1 2739492 HDIJKVCJWLUJLG-UHFFFAOYSA-N 297.398 3.894 0 50 CHAA O=C(O)CC1c2ccccc2C=Cc2ccccc21 4542542 JGDQIBDRPQXSJO-UHFFFAOYSA-N 250.297 3.777 0 50 CHAA O=C(Nc1c(Cl)ccc2nsnc12)c1cccs1 5016740 MAYNORXNDRDVMN-UHFFFAOYSA-N 295.776 3.659 0 50 CHAA CCOc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1 5069272 PSEQRPKVKQWMGB-UHFFFAOYSA-N 273.307 3.785 0 50 CHAA CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12 5353699 FVFFDKKTXYVCCW-UHFFFAOYSA-N 268.316 3.671 0 50 CHAA in-vivo Cc1ccnc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 5898497 ATXYERJHNCPMMR-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA O=C(NCc1ccccc1F)c1cc(F)c(F)cc1Cl 6260768 JDJRAZRDJKRELO-UHFFFAOYSA-N 299.679 3.687 0 50 CHAA CC(C)c1ccc(CCC(=O)NC2CCCC2)cc1 10336704 VMRPKRGUBWKIQO-UHFFFAOYSA-N 259.393 3.801 0 50 CHAA CCOC(=O)CSc1cc(C)c2cccc(C)c2n1 11907518 LPETWMFFGSUYDX-UHFFFAOYSA-N 275.373 3.507 0 50 CHAA CCCN(CC1CC1)C(=S)Nc1ccc(C(C)=O)cc1 13520112 ZZRNDOYZVSZLEK-UHFFFAOYSA-N 290.432 3.708 0 50 CHAA CC(C)(C)[C@H]1CCC(=O)[C@@H](C(=O)C#Cc2ccccc2)C1 32602647 CICOZPVPDDFBMS-JKSUJKDBSA-N 282.383 3.639 0 50 CHAA O=C(O)c1cc2c(s1)-c1cc(Cl)ccc1OC2 44199379 LJOUPZZIQWILHA-UHFFFAOYSA-N 266.705 3.659 0 50 CHAA CC(C)(C)[C@H]1COC(c2ccccc2Br)=N1 65337226 NJQJYOLYDOCZGX-LLVKDONJSA-N 282.181 3.641 0 50 CHAA in-vitro COc1cccc(Cl)c1-c1cc(CN)ccc1F 67785649 UCUWZCMINHUGKH-UHFFFAOYSA-N 265.715 3.613 0 50 CHAA c1cc(CNC2CC2)cc(OCCc2ccsc2)c1 70245465 AXFFINIDNREKOU-UHFFFAOYSA-N 273.401 3.622 0 50 CHAA CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 100559765 OJCCLXSLFFUQLD-OTRWWLKZSA-N 295.382 3.512 0 50 CHAA C[C@H](O)c1cc(C(F)(F)F)ccc1Br 113214189 AUXUUPYNPNIXQA-YFKPBYRVSA-N 269.060 3.521 0 50 CHAA Fc1ccc2ncnc(NC[C@@H]3Cc4ccccc43)c2c1 170591493 BULPYTZXTDPDHT-LBPRGKRZSA-N 279.318 3.521 0 50 CHAA CCOC(=O)C[C@@H]1c2ccccc2-c2cscc21 242463983 DRVWXWRUAQILHD-GFCCVEGCSA-N 258.342 3.814 0 50 CHAA Fc1cc(I)cc(F)c1C(F)F 263620170 MADWHNRJBPBXNC-UHFFFAOYSA-N 289.997 3.507 0 50 CHAA CC[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 674094307 SMCRCXGQWPQWFE-TWMKSMIVSA-N 269.388 3.569 0 50 CHAA CC(C)(C)N1CC[C@H](Nc2ccc3ccccc3n2)C1 693905380 DDNBMFHEEYVFBL-AWEZNQCLSA-N 269.392 3.520 0 50 CHAA C[C@H](NC(=O)c1cc(O)ccc1F)c1ccc2[nH]ccc2c1 1772805939 WAKCPJRXVGVQRB-JTQLQIEISA-N 298.317 3.504 0 50 CHAA CC[C@H](c1nc2ccccc2n1C)[C@H](O)c1ccccc1 52724 YKGFYWNAKNSVHW-WMLDXEAASA-N 280.371 3.801 0 50 CHAA CC(C)c1ccc(OCC(=O)Nc2ccccc2F)cc1 128455 YOICWXBIOALKAV-UHFFFAOYSA-N 287.334 3.967 0 50 CHAA Cc1ccccc1OCC(=O)Nc1cccc(Cl)c1C 142249 JWQABLYTPQHAOS-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA COc1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1 244648 XXOGALASKLOXIR-UHFFFAOYSA-N 285.343 3.508 0 50 CHAA O=C(Nc1ccc(Cl)cc1)OCc1ccco1 276831 SMBUDJSIYMATPH-UHFFFAOYSA-N 251.669 3.682 0 50 CHAA Clc1ccccc1N1CCN(C[C@@H]2CC=CCC2)CC1 277441 OKCMWEYIBWFRTH-OAHLLOKOSA-N 290.838 3.818 0 50 CHAA CC(=O)c1cc(Cl)ccc1OC(=O)c1ccccc1 285334 HFZWFHOCVFRSPR-UHFFFAOYSA-N 274.703 3.762 0 50 CHAA CCN(C(=O)COc1ccc(C)c(C)c1)c1ccccc1 463521 CALAFTQZZRPEIW-UHFFFAOYSA-N 283.371 3.735 0 50 CHAA CC(=O)c1ccc(COC(=O)c2cccc(Cl)c2)cc1 614111 TXTIQDKTTQVIOI-UHFFFAOYSA-N 288.730 3.900 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)c2cccs2)cc1 2493980 QTVJPIKKPOCVCW-UHFFFAOYSA-N 289.356 3.567 0 50 CHAA C[C@]12CC=C3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 4369814 FABGTKBXHAEVKL-OWSLCNJRSA-N 270.372 3.519 0 50 CHAA in-vitro CC(C)[C@H](OC(=O)c1ccccc1C(=O)O)C(C)(C)C 4824181 VIWJUEVXVSSDMX-ZDUSSCGKSA-N 278.348 3.612 0 50 CHAA CCCn1cnc2cc(NC(=O)C3CCCCC3)ccc21 4941491 LWIVQODYVZWPJN-UHFFFAOYSA-N 285.391 3.965 0 50 CHAA CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 6703894 BMXXVMLIMSQFLL-UHFFFAOYSA-N 285.734 3.842 0 50 CHAA aggregator CC[C@H](O)c1nc2ccccc2n1Cc1ccccc1 6745594 NPJGBELIUAUTBI-INIZCTEOSA-N 266.344 3.528 0 50 CHAA COc1ccc(-c2nc3c(C)cccc3[nH]2)c(OC)c1OC 55415051 GLEDJSWCJNWUOM-UHFFFAOYSA-N 298.342 3.564 0 50 CHAA Cc1ccc(O)c(C(=O)CC(=O)c2ccc(Cl)cc2)c1 1506038 AALQRZYXRYPZSN-UHFFFAOYSA-N 288.730 3.810 0 50 CHAA biogenic Fc1cccc(F)c1OC[C@@H]1CCCN2CCCC[C@H]12 72150138 AHTIEDDNYDYTIG-SWLSCSKDSA-N 281.346 3.608 0 50 CHAA O=C(O)c1cc(OCc2cccc3ccccc23)ccc1O 216754325 PJKIGYQEBUFPOE-UHFFFAOYSA-N 294.306 3.823 0 50 CHAA CC[C@@H](CNC(=O)c1ccccc1)c1ccc(F)cc1 227154717 IIZISMTUSFFPMG-ZDUSSCGKSA-N 271.335 3.749 0 50 CHAA O=Cc1cc(Cl)cc(Br)c1Cl 263620176 OFQXLCZBCGWOPK-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA Cc1cccc([C@H](NC(=O)CCCC(C)C)C2CC2)n1 670437787 WSPQXRYKZUIRBR-QGZVFWFLSA-N 274.408 3.784 0 50 CHAA CCCO[C@@H]1CCCN(Cc2cc3ccccc3o2)C1 952982053 VBWCNSPLRPTUNH-OAHLLOKOSA-N 273.376 3.824 0 50 CHAA Cc1oc2ccccc2c1CNC(=O)C[C@H]1C=CCC1 170596875 NFYLCXUYVKVNKB-ZDUSSCGKSA-N 269.344 3.714 0 50 CHAA Cc1nc2ccccc2nc1CSC[C@@H]1CCCCO1 193175715 GJZJXOCMVVXDCI-ZDUSSCGKSA-N 288.416 3.741 0 50 CHAA CN(C)C(=O)c1ccccc1-c1cc(Cl)c(O)cc1F 1772702318 VMDDILAEIQVKPC-UHFFFAOYSA-N 293.725 3.554 0 50 CHAA COc1cc(SC)ccc1C(=O)N1C[C@@H](C)C[C@@H](C)C1 18137048 HKTNTGVEXFUDOI-TXEJJXNPSA-N 293.432 3.535 0 50 CHAA COc1cc(Cl)cc2c(Br)ccnc12 36075606 MZTOJGRLIYQFOM-UHFFFAOYSA-N 272.529 3.659 0 50 CHAA in-vitro C[C@@]12CC3CC(C(=O)NCc4ccccn4)(C1)C[C@](C)(C3)C2 16551949 ZTPQSNVHTXWYAW-KOCGSPDRSA-N 298.430 3.694 0 50 CHAA O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1 2871873 VFPVODBYIHGLOT-UHFFFAOYSA-N 261.218 3.583 0 50 CHAA Cc1ccc(NCc2ccc(C(C)(C)O)cc2)cc1 253393850 WPBHKPHGRGGYOU-UHFFFAOYSA-N 255.361 3.835 0 50 CHAA CCCO[C@H]1CCCN(Cc2ccc(Cl)s2)C1 76412213 VQEWWWJGFAMGKF-NSHDSACASA-N 273.829 3.793 0 50 CHAA c1nc(CN[C@H]2CCCC23CCCCC3)cs1 313027178 FYEGHVRNRACUNU-ZDUSSCGKSA-N 250.411 3.736 0 50 CHAA COc1cc(Nc2nc(C)c3cc(C)oc3n2)cc(OC)c1 2100545579 XQAPTXWKMZZHIQ-UHFFFAOYSA-N 299.330 3.600 0 50 CHAA CC1(C)CC[C@@H](N2CCC(Oc3ccncc3)CC2)C1 1258601369 VJNIHEIEINTJNT-CQSZACIVSA-N 274.408 3.504 0 50 CHAA C[C@H]1[C@H]2CCCC[C@H]2[C@@H](C)N1C(=O)c1ccccc1 2325875068 FMSWYRXIKKMBGO-UPUJQMMVSA-N 257.377 3.726 0 50 CHAA O=C(CSc1ccc2ccccc2n1)Nc1ccccc1 291395 CGFLHGCJKNFZRX-UHFFFAOYSA-N 294.379 3.966 0 50 CHAA COC(=O)c1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1 302891 SWDWVWLCVSJMMU-ZDUSSCGKSA-N 297.354 3.606 0 50 CHAA Cc1ccc(F)cc1NC(=O)COc1ccc(Cl)cc1 313367 DJSZETQJAQSXQH-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA Fc1ccc(CSc2ncccn2)c(Cl)c1 458639 VHYHMZJRCFXCHF-UHFFFAOYSA-N 254.717 3.561 0 50 CHAA Cc1cccc(C(=O)c2c[nH]nc2-c2cc(C)ccc2O)c1 459169 CSMWGBGIIJHOLA-UHFFFAOYSA-N 292.338 3.630 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 553721 AMOOVLSHIXLLFK-UHFFFAOYSA-N 296.370 3.548 0 50 CHAA COc1ccc2c(c1)CC1=C2CC[C@]2(C)C(=O)CC=C12 1662287 DZHKVLWRUMOGTN-SFHVURJKSA-N 266.340 3.704 0 50 CHAA C[C@@H](O)c1nc2ccccc2n1Cc1cccc(Cl)c1 1926775 YMSHCWRVLOEFFV-LLVKDONJSA-N 286.762 3.791 0 50 CHAA CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 2138490 GPAJRVJSKFCBGU-UHFFFAOYSA-N 290.750 3.776 0 50 CHAA O=C(c1cccc(Cl)c1)c1cc(F)c(F)c(F)c1 2378489 UMFFOAZQCWQLJA-UHFFFAOYSA-N 270.637 3.988 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1N 3999653 SOXAGEOHPCXXIO-IOASZLSFSA-N 275.392 3.886 0 50 CHAA biogenic,world O=C(O)CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12 4137068 ZSJSJCLJZNGONA-UHFFFAOYSA-N 298.317 3.776 0 50 CHAA O=Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 4277408 YPZISSVPSMFGDW-UHFFFAOYSA-N 257.236 3.641 0 50 CHAA CCC[C@@H](C(N)=O)C1=NC2(CCCCC2)Cc2ccccc21 4452085 QMCLDAYMXJVDHJ-MRXNPFEDSA-N 298.430 3.636 0 50 CHAA CCCCOC(=O)CSCSC(=O)OCCCC 4582963 UABCXZKMPOSKHD-UHFFFAOYSA-N 294.438 3.690 0 50 CHAA C/C(Cl)=C\COc1ccc(Cl)cc1C(=O)O 5494342 GNVLWQJQBWGUCN-QPJJXVBHSA-N 261.104 3.560 0 50 CHAA COc1cccc(Oc2c(C)oc3cc(O)ccc3c2=O)c1 6556409 VNGUDJFZBMBPEU-UHFFFAOYSA-N 298.294 3.608 0 50 CHAA biogenic Cc1cccc(NC(=O)N[C@@H](C)c2ccncc2)c1C 6700234 PTQPTSIFBMYKNJ-ZDUSSCGKSA-N 269.348 3.581 0 50 CHAA CC(C)Oc1cccc(-c2nc(-c3ccncc3)no2)c1 6729455 WDPYAYBMQAJXGU-UHFFFAOYSA-N 281.315 3.586 0 50 CHAA Cc1ccccc1NC(=O)c1cc(F)c(F)c(F)c1F 6868442 GXNGXALHRGOHMT-UHFFFAOYSA-N 283.224 3.804 0 50 CHAA O=C(O)c1nc(-c2ccc(Cl)cc2Cl)cs1 12404856 YQKHGPZHWHCTQT-UHFFFAOYSA-N 274.128 3.815 0 50 CHAA CSCCCNC(=O)c1oc2ccc(C)cc2c1C 12581438 ZUIRLCLMULGNRH-UHFFFAOYSA-N 277.389 3.533 0 50 CHAA Cc1ccc2nc(-c3ccc(O)cc3)cc(C(=O)O)c2c1 19798421 RYBGUJBWECBNFT-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA COc1ccc(CNc2ccccc2N2CCCC2)cc1O 19838480 SNATWVJFORTLIU-UHFFFAOYSA-N 298.386 3.613 0 50 CHAA CCOC(=O)[C@@H](Oc1cccc(C)c1)c1ccccc1 44125568 PUQWKAMFMJITJL-INIZCTEOSA-N 270.328 3.678 0 50 CHAA Cc1cc(C)cc(CCC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1 65458404 RTWOSITWCZVFCG-HDICACEKSA-N 283.415 3.661 0 50 CHAA Clc1ccc(-c2oncc2Br)cc1 86012910 HMBRYNDHGSOFHF-UHFFFAOYSA-N 258.502 3.758 0 50 CHAA Cc1c(CN(C)c2nnc(C(C)(C)C)o2)[nH]c2ccccc12 91595561 OSKSONMKAOHWLO-UHFFFAOYSA-N 298.390 3.793 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1ccc2cccc(F)c2n1 91620757 XBMJGNQYVNHUMA-AWEZNQCLSA-N 298.361 3.945 0 50 CHAA Cc1nc2c(s1)CCC[C@H]2Nc1nnc(C2CCC2)o1 95376316 UJFADJLKZGPBJE-SNVBAGLBSA-N 290.392 3.592 0 50 CHAA Oc1cc(-c2ccccc2Cl)nn1-c1ccccc1 100070117 GLFPHGXOKHHDQU-UHFFFAOYSA-N 270.719 3.898 0 50 CHAA CSc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1 100523036 NMBCFXFHGIACRN-UVTDQMKNSA-N 282.368 3.814 0 50 CHAA CC[C@@H](C)c1cc(C(=O)N2CCC[C@H]2C2CCCC2)on1 152025095 JTDCSXKRLMFPCK-DOMZBBRYSA-N 290.407 3.983 0 50 CHAA Cc1ccccc1[C@H]1CCCN(Cc2cccnc2)C1 215532924 YKOLNKUKIPMKQX-KRWDZBQOSA-N 266.388 3.770 0 50 CHAA Cc1cncc(NC2CC(c3ccccc3F)C2)c1 228829758 MZCVYUOGYTYBDZ-UHFFFAOYSA-N 256.324 3.887 0 50 CHAA C[C@H](NC(=O)/C(F)=C/C1CCCCC1)c1cccnc1 253417924 HSWFFAGWZCSWMW-GQVHDAKQSA-N 276.355 3.693 0 50 CHAA CCn1cncc1CN[C@H](C)c1cc2cccc(F)c2o1 418020319 ZMKSCCHEYFGVNR-LLVKDONJSA-N 287.338 3.639 0 50 CHAA CCC[C@@]1(CO)CCN(c2c(C)c(C)nc3ccccc23)C1 808163623 PDEQQTQLXNZNLF-LJQANCHMSA-N 298.430 3.841 0 50 CHAA CCc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1cccnc1F 843692971 UAJCCULXRCVEBQ-UONOGXRCSA-N 284.334 3.525 0 50 CHAA FC1(F)CCC(n2ccnc2-c2cnsc2)CC1 1875250605 QERCPGYIXUZXOS-UHFFFAOYSA-N 269.320 3.757 0 50 CHAA O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1 155233 OHTYZZYAMUVKQS-UHFFFAOYSA-N 250.219 3.936 0 50 CHAA biogenic,in-vitro CCC[C@@H](C)C(=O)Nc1nnc(CC(C)(C)C)s1 249739 PDZIADOWCKTVOD-SECBINFHSA-N 269.414 3.501 0 50 CHAA O=c1sc2ccccc2n1Cc1cccc(Cl)c1 272108 KDOYFPCWVPNECA-UHFFFAOYSA-N 275.760 3.765 0 50 CHAA CC1=NN(c2nc(-c3cccc(Cl)c3)cs2)C(=O)C1 274925 DPUGGLURFFCONT-UHFFFAOYSA-N 291.763 3.576 0 50 CHAA Cc1ccc(CN2C3=NCCCN3c3ccccc32)cc1 447824 INFPUWJMMVGEEY-UHFFFAOYSA-N 277.371 3.581 0 50 CHAA Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)nc1 448453 LPWXUONYIRUZDS-UHFFFAOYSA-N 282.677 3.574 0 50 CHAA CC[C@H](C)NCCCOc1ccccc1OC(C)C 2821818 SWTVYLBHHVFUBF-AWEZNQCLSA-N 265.397 3.631 0 50 CHAA O=C(Nc1ccc(Br)cc1)NC1CCCC1 3070605 XCUYCTRLWOEJTA-UHFFFAOYSA-N 283.169 3.513 0 50 CHAA CCOC(=O)c1sc(-c2ccc(C)cc2)nc1C 4090400 UFWPFKJUNKKTKL-UHFFFAOYSA-N 261.346 3.604 0 50 CHAA CCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 4135581 ZIMPYOFJFLLRIN-UHFFFAOYSA-N 252.317 3.937 0 50 CHAA CCc1cc(C(=O)Nc2ccc(C(C)=O)cc2)cs1 6123697 UOOLPUAHAMOQFY-UHFFFAOYSA-N 273.357 3.765 0 50 CHAA COc1cc(NC(=O)C2CCCCC2)c(OC)cc1Cl 6667412 GMOMGOXAAZFECQ-UHFFFAOYSA-N 297.782 3.876 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc(F)cc1F 8271727 RUPFCQMTOAPACD-JTQLQIEISA-N 288.297 3.948 0 50 CHAA Cc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)c1 16578117 BAMKLPQVOPMVDX-GFCCVEGCSA-N 267.328 3.571 0 50 CHAA Cc1occc1C(=O)Nc1nc2c(C)cccc2s1 16604274 HETMIEWMKSVPRQ-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA CCc1noc(-c2cccc(NC(=O)c3ccccc3)c2)n1 33012795 HEIYOSMKFLSQMG-UHFFFAOYSA-N 293.326 3.551 0 50 CHAA CCCc1cn(C2CCN([C@H](C)CCC(C)C)CC2)nn1 48234087 FOVUWYXGJPXPJM-OAHLLOKOSA-N 292.471 3.692 0 50 CHAA COc1cccc(-n2cc(CN(C)CC3CCCC3)cn2)c1 72172962 SXZFPGYIYNXBPA-UHFFFAOYSA-N 299.418 3.503 0 50 CHAA Cc1nc(N[C@@H](C)c2ccncc2)c2c(C)csc2n1 193370339 DHGQOANNYBDZCC-JTQLQIEISA-N 284.388 3.876 0 50 CHAA CC[C@@H](C)N1CCC[C@H]1C(=O)Nc1c(C)cc(C)cc1C 240936913 SFUWCNMJJPKLAD-CVEARBPZSA-N 288.435 3.813 0 50 CHAA Clc1cnc2cc(Cl)c(Br)cc2n1 261494056 OTUCSFGZURLFSN-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA C[C@H](Cc1cccc(Cl)c1)NCCc1nccs1 282796180 YYGHDEPTLJTVQV-LLVKDONJSA-N 280.824 3.560 0 50 CHAA Cc1cncc(NC(=O)c2cc(C(C)C)oc2C)c1 287373351 HXFKMVHOYQZHMO-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA CC[C@@H](C)c1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426535293 XVRGANXXOOMJIN-CYBMUJFWSA-N 297.402 3.963 0 50 CHAA COc1ccc(Cl)cc1-c1cc(C)c(C)nc1O 426677476 NEAPJJBMERQRDO-UHFFFAOYSA-N 263.724 3.733 0 50 CHAA CCc1c(C)nc(C)nc1-c1ccc(OC)c(C)c1 534661993 ZHQHGJZPVZAZCX-UHFFFAOYSA-N 256.349 3.640 0 50 CHAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCCC[C@H]1c1cccnc1 820414248 ZBMNRSHEJUKESZ-ONIAQPFYSA-N 268.404 3.821 0 50 CHAA CN(CCc1c[nH]c2ccccc12)CC[C@@H]1CCCCO1 1529161657 NUWSTVKYFIDPAM-INIZCTEOSA-N 286.419 3.601 0 50 CHAA CC(C)=CCC/C(C)=C/CN1CC[C@H](O)C[C@@H]1C1CC1 1772706753 VGPPLXCLZCPCGU-MWHPXJCRSA-N 277.452 3.914 0 50 CHAA OC[C@]1(NCc2cccc(CC3CCC3)c2)CCC[C@H]2C[C@H]21 2325841943 KPLJPNTVLVAPJE-XUVXKRRUSA-N 299.458 3.670 0 50 CHAA O=C(CSc1cccc2cccnc12)Nc1ccccc1 36144 GLODLNSYEXCSPZ-UHFFFAOYSA-N 294.379 3.966 0 50 CHAA Cc1ccc(NC(=S)NCc2ccccc2)cc1C 336360 SWKQHQCUQOALQV-UHFFFAOYSA-N 270.401 3.790 0 50 CHAA c1ccc(CC2=NN[C@H](c3ccccc3)S2)cc1 432649 QXXRXVPASDTWJT-HNNXBMFYSA-N 254.358 3.578 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)Nc1cc(C)ccc1C 458855 ASDQAXSZWDSRLE-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA COc1cccc(-c2nc(-c3cccc(C)c3)no2)c1OC 496438 MGZKBLQLTNGZEB-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA CCc1nc(SC)c2c3c(sc2n1)CCCC3 550822 SCOHTSBETKGDKZ-UHFFFAOYSA-N 264.419 3.854 0 50 CHAA O=Cc1cccn1Cc1ccc(Cl)cc1Cl 615729 QOSWNYKGKHEXDV-UHFFFAOYSA-N 254.116 3.656 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1 858650 YSBCKICBTLEEBX-LBPRGKRZSA-N 273.763 3.701 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2cc(F)ccc2F)c1 2167771 OCRHVMVDPYHFRB-UHFFFAOYSA-N 290.269 3.811 0 50 CHAA COc1ccc(NCCC(=O)c2ccc(C)cc2)cc1 2522040 OHTCLRXADSPUSB-UHFFFAOYSA-N 269.344 3.689 0 50 CHAA CCCc1ccc(OCC)c(-c2csc(N)n2)c1 3722594 LAPKSTMIUHVHOQ-UHFFFAOYSA-N 262.378 3.744 0 50 CHAA COc1ccc(NC(=O)Oc2cc(C)cc(C)c2)cc1 4827028 CHFLTWGEMUKMAH-UHFFFAOYSA-N 271.316 3.923 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 6048888 IVKHOVCODORZOZ-HNNXBMFYSA-N 291.297 3.761 0 50 CHAA S=C(NCc1ccccc1)NCc1ccccc1Cl 6332789 AOVGKYVCAAKLNO-UHFFFAOYSA-N 290.819 3.504 0 50 CHAA O=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1 6715454 NNAHYJAHGLGSKW-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA CC(C)NC(=O)Nc1ccc(Br)cc1Cl 6726540 GGWCBJOKBYELSR-UHFFFAOYSA-N 291.576 3.632 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1cc(C)cc(C)n1 8548824 DDJVXEORNDPNAP-UHFFFAOYSA-N 290.750 3.613 0 50 CHAA Cc1[nH]c2c(CN3CCC[C@@H](N(C)C)CC3)cccc2c1C 72140037 JZGRNHWVSLILAM-QGZVFWFLSA-N 299.462 3.701 0 50 CHAA CN(C)CCCOc1ccc(C2=CCCCC2)cc1 96027327 YITJWFKKGMFXJH-UHFFFAOYSA-N 259.393 3.975 0 50 CHAA N[C@@H]1CCCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 113944598 SXCIGPQHVCQIFJ-WOJBJXKFSA-N 294.442 3.959 0 50 CHAA C[C@H](c1ccon1)N(C)Cc1cc(-c2ccccc2)no1 216172673 NXKWYOHCOSJUER-GFCCVEGCSA-N 283.331 3.523 0 50 CHAA CC(C)[C@@H](Cn1cccn1)NCC(C)(C)Cc1ccccc1 225409875 PYNJDZAVPKXLDR-GOSISDBHSA-N 299.462 3.766 0 50 CHAA Nc1ccc(Br)c(OC(F)(F)F)c1Cl 263624980 VSWDJRAXBOJXPH-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA Cc1nc([C@H]2CCCN2c2nc3ccccc3[nH]2)cs1 275012885 JWRKCELGYBWLLP-CQSZACIVSA-N 284.388 3.669 0 50 CHAA CCNC(=O)c1ccc(-c2cccc([C@@H](C)OC)c2)s1 426697305 IDLYCMGBSBSQLS-LLVKDONJSA-N 289.400 3.872 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)N(C)CC2CCC2)cc1 599832083 FZHVHZLTSOUMOB-ZDUSSCGKSA-N 277.433 3.734 0 50 CHAA c1ccc2c(c1)C[C@@H]1OC(c3ccc4ccccc4n3)=N[C@H]21 1857524215 OYXOYKBPSDLDAZ-ZWKOTPCHSA-N 286.334 3.678 0 50 CHAA Cc1cc(C)c(-n2cc[n+](C3CCCC3)c2)c(C)c1 1988188096 SSGDWTYHGIRROM-UHFFFAOYSA-N 255.385 3.805 0 50 CHAA CCc1c(C(=O)Nc2cn(C(C)C)nc2C)csc1C 2325784053 XJWYKKUTJPYRFQ-UHFFFAOYSA-N 291.420 3.957 0 50 CHAA FC(F)(F)c1ccc(-c2ocnc2CC2CC2)cn1 2356152954 JNQHDXWDTJEQKE-UHFFFAOYSA-N 268.238 3.708 0 50 CHAA O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1 177740 NMALCZJKSYZTRE-UHFFFAOYSA-N 297.373 3.847 0 50 CHAA CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(C)c2)c1 363366 LFNGDIYLIZVCTF-UHFFFAOYSA-N 297.354 3.732 0 50 CHAA CC(C)c1ccc([C@@H](O)c2cnc(C(C)C)n2C)cc1 373008 QIBIUBZZLZHBID-MRXNPFEDSA-N 272.392 3.749 0 50 CHAA O=C(O)c1c(Cl)c(Cl)cc(Cl)c1Cl 400053 UYGUFXUBSNDUFA-UHFFFAOYSA-N 259.903 3.998 0 50 CHAA Cc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2C)cc1 491562 HXJSPFQECCKHOC-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA Cc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C 1640266 PDSOAPNQXHFOIE-UHFFFAOYSA-N 266.555 3.612 0 50 CHAA Cc1ccccc1OCCCC(=O)NC1CCCCC1 1772468 QUEPVLVGZWBHPS-UHFFFAOYSA-N 275.392 3.603 0 50 CHAA Cc1ccc(Cl)c(O[C@@H](C)c2n[nH]c(=S)n2C)c1 2526658 VEICWCJHSJKSGH-QMMMGPOBSA-N 283.784 3.580 0 50 CHAA in-vitro C[C@H](CCc1ccccc1)NC(=O)CCOc1ccccc1 2885253 DCVSWCPOHLGKST-MRXNPFEDSA-N 297.398 3.593 0 50 CHAA COc1ccc(-c2noc(-c3cccc(F)c3)n2)cc1 4009048 OMSWVYGGFNBZAG-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA C[n+]1ccccc1/C=C\c1c(Cl)cccc1Cl 4582358 HILYGOLOXTXUTE-HJWRWDBZSA-N 265.163 3.988 0 50 CHAA COc1cccc(-c2noc(-c3cccc(C)c3)n2)c1 4866758 DCZRAQLYRQPERW-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Nc1ncccc1C 6715687 ICAXLSZEAZDAAF-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2C)c(C)c1 6730993 WMDCJEJIDJXGPJ-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA CCOc1cccc(NC(=O)CSc2ccccc2)c1 10294071 CFJDXCMYTQPXMX-UHFFFAOYSA-N 287.384 3.816 0 50 CHAA Cc1ccccc1[C@H](C)NC(=O)Nc1ccccc1 18175256 JYKGISXIOWSYST-ZDUSSCGKSA-N 254.333 3.878 0 50 CHAA CC(=O)c1ccccc1-c1cccc(-c2ccn(C)n2)c1 19773714 NIPQSKMVIFFFPN-UHFFFAOYSA-N 276.339 3.957 0 50 CHAA Cc1cc(OCCCCN2CCOCC2)ccc1C(C)C 20117936 IESIDORNAHTLBS-UHFFFAOYSA-N 291.435 3.610 0 50 CHAA Cc1cc2ccc(Br)cc2nc1Cl 20271036 SQFVOHFUJOPVEH-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA CCCCCc1nnc(NC(=O)c2ccsc2)s1 22422972 WDGRYGKHWXIYGA-UHFFFAOYSA-N 281.406 3.585 0 50 CHAA COc1cccc2c(C)cc(N3CCC[C@H](C)C3)nc12 23634382 CXRHQGJWSSLUNE-LBPRGKRZSA-N 270.376 3.788 0 50 CHAA CC(C)CCNC(=O)N1CCC[C@H]1c1cc(C(C)C)no1 35511508 HQOMRFBZBGKOPY-AWEZNQCLSA-N 293.411 3.691 0 50 CHAA CNCCOc1ccc(C)cc1-c1ccccc1Cl 67643111 SJRVLPQDGPAGRJ-UHFFFAOYSA-N 275.779 3.914 0 50 CHAA Cc1ocnc1C(=O)N1CCCC[C@@H]1CCc1ccccc1 82120010 IGCPZHRXCUXSJY-MRXNPFEDSA-N 298.386 3.611 0 50 CHAA COc1cccnc1-c1cccc([C@H](C)N2CCCC2)c1 96149802 YUJLHKSXMBECEE-AWEZNQCLSA-N 282.387 3.914 0 50 CHAA COc1cccc(F)c1NC(=O)Nc1ccsc1 191685945 AWNXFVBIQBKVHA-UHFFFAOYSA-N 266.297 3.540 0 50 CHAA Cc1ccc2c(CCNCc3cccs3)c[nH]c2c1 237885977 MFIPLZBFTHTFKY-UHFFFAOYSA-N 270.401 3.870 0 50 CHAA CCC[C@@H]1[C@H](CC)C[C@H](CC)[C@@H](O)[C@]1(CC)CO 253608221 IYPYZCBRSAZZKB-YIDVYQOGSA-N 256.430 3.608 0 50 CHAA CCCCOc1cc(Br)c(F)cc1F 261493797 JLKZZYRZUCBJJJ-UHFFFAOYSA-N 265.097 3.906 0 50 CHAA COc1cccc(OCCN(C)[C@H]2CCC(C)(C)C2)c1 1169943135 SDAPGIJFCPWNHJ-AWEZNQCLSA-N 277.408 3.585 0 50 CHAA c1cnc2cc(-c3nccn3C[C@H]3CCCOC3)ccc2c1 1857694842 YHWKMOLJQKIDJQ-CQSZACIVSA-N 293.370 3.525 0 50 CHAA C=CC(=O)N(C1CC1)C(c1ccccc1)c1ccccc1 1875367372 SMPJDAHKNJYANV-UHFFFAOYSA-N 277.367 3.953 0 50 CHAA CC[C@H](N[C@@H](c1ccccn1)C1CC1)c1cccc(C)n1 2325798670 NRNHMKHZBGJKBL-MAUKXSAKSA-N 281.403 3.977 0 50 CHAA Fc1c(-c2c[nH]c3nccc-3c2)ccc2c1CCC2 2325822556 BHYBFTAFNOGQJK-UHFFFAOYSA-N 252.292 3.809 0 50 CHAA Fc1cccc2[nH]c(=NC3CC(c4cccnc4)C3)sc12 2325854383 BEHFAXBBGIXWLG-UHFFFAOYSA-N 299.374 3.610 0 50 CHAA CC(C)c1ccccc1[C@H](C)NC1=NC[C@@H]2CC[C@@H](C)CN12 2325864314 LZRQFANVRRUUIK-PMPSAXMXSA-N 299.462 3.931 0 50 CHAA CC(C)c1nc(O)ccc1C(=O)N[C@@H](C)C1=CCCCC1 2356167614 VNYZUHRKNPZRHV-LBPRGKRZSA-N 288.391 3.529 0 50 CHAA Cc1cc(C)nc(NC(=O)c2cc(Cl)ccc2Cl)n1 31683 COCFRXZQRWHCST-UHFFFAOYSA-N 296.157 3.653 0 50 CHAA CC(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 62930 LETFSEWOGTVJGG-UHFFFAOYSA-N 297.285 3.761 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(F)cc1 122829 OGOGUOOZRVGONK-MRXNPFEDSA-N 284.334 3.802 0 50 CHAA CC(C)(C)c1csc(NC(=O)C2CCCCC2)n1 413617 IRWLQYROJKUQOP-UHFFFAOYSA-N 266.410 3.959 0 50 CHAA CC(C)N(C(=O)c1cccc(Br)c1)C(C)C 3194695 DBWZQUIZKNKCRM-UHFFFAOYSA-N 284.197 3.708 0 50 CHAA in-vitro Cc1cc(C)c2nc(NC(=O)C(C)(C)C)sc2c1 3266990 NCTJRLHNZJRXBC-UHFFFAOYSA-N 262.378 3.898 0 50 CHAA CCOc1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1OC 4840280 MDEKSGMDPYVPTE-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA CC(=O)Nc1cccc(-c2nnc(-c3cccc(C)c3)o2)c1 4841435 RDMBEOHCXVLKKV-UHFFFAOYSA-N 293.326 3.670 0 50 CHAA O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1Cl 6698652 CYPMCQZDOWBSKE-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA O=C(O)c1ccc(F)c(-c2ccc(Cl)cc2)c1 32003349 TYZFSSVNJLJWNY-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro Oc1ccc(Nc2nc(NC3CC3)c3ccccc3n2)cc1 41149560 KGQZNOABPIZHLP-UHFFFAOYSA-N 292.342 3.653 0 50 CHAA Cc1ccc(I)cc1C(F)(F)F 49901269 IRNKYHBUZZWJGM-UHFFFAOYSA-N 286.034 3.618 0 50 CHAA Fc1ccc(Br)cc1CN1CCCCC1 65208213 QCKWVLNNGROPHH-UHFFFAOYSA-N 272.161 3.574 0 50 CHAA in-vitro C[C@H](c1ccc(-c2cncnc2)cc1)N1CCCCC1 65371692 AHNPDISPFZRKKQ-CQSZACIVSA-N 267.376 3.691 0 50 CHAA CN(C)c1cc(C(F)(F)F)cc(-c2cccc(O)c2)n1 79387296 SYHYMHMCPGNHKO-UHFFFAOYSA-N 282.265 3.539 0 50 CHAA O=C1CCCCCN1Cc1ccc(C(F)(F)F)cc1F 95525480 MNWMMSLEDKCNFE-UHFFFAOYSA-N 289.272 3.747 0 50 CHAA COc1cc(Cl)c2nc(Br)sc2c1 95831115 LDAGPFFPQQEUCT-UHFFFAOYSA-N 278.558 3.721 0 50 CHAA CCCn1ncnc1-c1ccc([C@H](C)N2CCCC2)cc1 96152291 HMIMTLGUXXOSSE-AWEZNQCLSA-N 284.407 3.512 0 50 CHAA C[C@H](NC(=O)Nc1ccc2c(c1)COC2)C1=CCCCC1 96153540 RKTRTKSSVSKYEY-LBPRGKRZSA-N 286.375 3.727 0 50 CHAA Cc1ccc(-c2cnn(Cc3nc(C(C)(C)C)no3)c2)cc1 127319387 MUPLFXJHINYIHP-UHFFFAOYSA-N 296.374 3.587 0 50 CHAA Cc1ccccc1CC[C@@H](C(=O)O)c1ccccc1 134177191 IZFSNBYITMFEKH-MRXNPFEDSA-N 254.329 3.796 0 50 CHAA Cc1cc(C(=O)N(C)CCC[C@@H]2CCCO2)ccc1Cl 223238540 MQKJYVLVFOJHRY-CQSZACIVSA-N 295.810 3.680 0 50 CHAA CCc1ccc(CCN[C@H](C)c2ccnc(OC)c2)cc1 225408549 ZXKRIWGCVBTTFE-CQSZACIVSA-N 284.403 3.546 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccccc3O)[C@H]1[C@@H]2C 239433678 YHPKSMCKTAILCI-PNERCRGJSA-N 258.361 3.928 0 50 CHAA Cc1cc(C(=O)N[C@H]2CCCc3sc(Cl)cc32)on1 370667917 QZCDBMBGAZNWRW-VIFPVBQESA-N 296.779 3.505 0 50 CHAA C[C@@H](CN[C@@H](C)c1nc(Cl)ccc1F)c1nccs1 1614691979 PYJMJWKDWBZLPF-IUCAKERBSA-N 299.802 3.785 0 50 CHAA O=C(/C=C/c1ccncc1)Oc1cccc2c1CCCC2 2325745731 GHCGJANMBLQWEW-CMDGGOBGSA-N 279.339 3.579 0 50 CHAA c1ccc2c(c1)CCCC[C@H]2CNC1([C@H]2CCOC2)CC1 2325784241 MDCRDXRVPCVPEE-IRXDYDNUSA-N 285.431 3.655 0 50 CHAA Cc1cc(F)c(/C=C/c2cnccn2)c(Br)c1 2325871030 ZHXXSEZFJNIZNH-NSCUHMNNSA-N 293.139 3.857 0 50 CHAA CO[C@@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)cc1 2356158233 ZQBWJFBCBYHXAF-AWEZNQCLSA-N 293.370 3.647 0 50 CHAA CCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1 71698 QTUXXVZVIPFIOB-UHFFFAOYSA-N 293.326 3.550 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1c(C)cccc1C 149603 QFZWBVUNTZDTFB-VAWYXSNFSA-N 281.355 3.964 0 50 CHAA Fc1ccccc1CNC1CCN(Cc2ccccc2)CC1 216060 VOYMKYCXKDNTQB-UHFFFAOYSA-N 298.405 3.580 0 50 CHAA Cc1ccc(NCc2ccccn2)c(Br)c1 293100 PRWJYPVICVCDMQ-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA CC(C)=CCC(C)(C)[C@H]1OCCN1C(=O)c1ccccc1 295650 GAPMSFMGNRJMCZ-QGZVFWFLSA-N 287.403 3.868 0 50 CHAA Cc1nc2cc(NCc3c[nH]c4ccccc34)ccc2n1C 845789 IQZOARULUSVAHQ-UHFFFAOYSA-N 290.370 3.975 0 50 CHAA C[C@@H]1CC[C@@H]2[C@H](C1)Nc1c(C(=O)O)cccc1C2(C)C 2111293 AXJHPUBYXHXNHC-QKCSRTOESA-N 273.376 3.893 0 50 CHAA CCOCCCNC(=O)c1ccc(-c2ccccc2)cc1 2821312 QIDNVDFBQAAZAW-UHFFFAOYSA-N 283.371 3.510 0 50 CHAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1 3602909 TYZMFTNHVKOENC-LLVKDONJSA-N 275.735 3.746 0 50 CHAA CCOc1ccccc1-c1nnc(S)n1-c1ccccc1 4853275 RGAKPYCEMJYTBK-UHFFFAOYSA-N 297.383 3.622 0 50 CHAA C=CC(=O)OCCCCCCCCCCOC(=O)C=C 5192786 RHNJVKIVSXGYBD-UHFFFAOYSA-N 282.380 3.566 0 50 CHAA in-vitro O=C1CCCN1[C@H]1C[C@@H](c2ccccc2)Nc2ccccc21 5331937 VAGNKUQGTBABTE-ROUUACIJSA-N 292.382 3.907 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)CCCOc1ccccc1 6704029 IRASXGZYOSUQLO-OAHLLOKOSA-N 295.382 3.823 0 50 CHAA CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1F 6730589 UXWIPQJEKKLUEL-INIZCTEOSA-N 287.334 3.930 0 50 CHAA C[C@H](NCc1ccc(Cl)cc1)[C@@H](O)c1ccccc1 19871875 IIIZQVIHVSROJK-BLLLJJGKSA-N 275.779 3.552 0 50 CHAA Fc1ccc([C@@]2(C(F)(F)C(F)(F)F)CCCN2)cc1 22200694 NALILMAQIBGSSI-SNVBAGLBSA-N 283.215 3.602 0 50 CHAA COc1ccc(CCN)cc1-c1cc2ccccc2o1 32561816 BFRXRQBDDRLCBK-UHFFFAOYSA-N 267.328 3.610 0 50 CHAA CC(C)(C)[C@@H](Cn1ccnc1)NCc1ccc(Cl)s1 37156076 IMUDOTGJWJGXFC-GFCCVEGCSA-N 297.855 3.803 0 50 CHAA O=C(NCCCn1ccc2ccccc21)[C@@H]1CC=CCC1 52894484 DIBJAGAMJGIQFM-MRXNPFEDSA-N 282.387 3.504 0 50 CHAA CC(C)Oc1ccccc1-c1ccc2c(c1)CNCC2 67589084 GENKNXKPENZTIY-UHFFFAOYSA-N 267.372 3.787 0 50 CHAA CSc1ccc2c(C)cc(C[C@H]3CCCO3)nc2c1 91974199 VTYMAHZNDHTROI-CYBMUJFWSA-N 273.401 3.987 0 50 CHAA Cc1ccc(CN(C)CCC[C@@H]2CCCO2)c2cccnc12 97574928 QWGLLUPNNDEAQL-QGZVFWFLSA-N 298.430 3.934 0 50 CHAA CC[C@H](c1ccncc1)N(C)C(=O)c1cc(F)ccc1C 128026224 OMORXXSQDWRSDE-MRXNPFEDSA-N 286.350 3.752 0 50 CHAA CC(C)c1nnc(CNc2c(F)cccc2Cl)o1 170076313 CYSVJRMACBNZOO-UHFFFAOYSA-N 269.707 3.598 0 50 CHAA COc1cc(CNC2CCC(C)CC2)c2c(c1)C[C@H](C)O2 170620786 LQNOGXNLONSDJV-UYJPIKCFSA-N 289.419 3.687 0 50 CHAA Cc1nnc(N2CCC[C@H]2c2ccc(C)c(C)c2)s1 170652373 WFUQAELIGWQMAN-AWEZNQCLSA-N 273.405 3.805 0 50 CHAA CCOCCNCc1ccc(-c2cccc(F)c2C)o1 225392507 GOKKYRAEZJFWCY-UHFFFAOYSA-N 277.339 3.520 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(Cl)cc1 245253790 QEHJUPGOGGULER-UHIISALHSA-N 265.784 3.895 0 50 CHAA FC(F)(F)c1ccc(N2CCC[C@@H]2c2ccncc2)nc1 276528672 BTOWFHZMLSAALR-CYBMUJFWSA-N 293.292 3.837 0 50 CHAA CC[C@H](C)c1ccc(-c2c(C)nn(C)c2C(=O)O)cc1 534640197 HNFPTRROYJYOTR-JTQLQIEISA-N 272.348 3.607 0 50 CHAA CC(C)[C@@H](NC(=O)c1sccc1Cl)c1cccnc1 534649336 YDMODYCLOXOARB-GFCCVEGCSA-N 294.807 3.924 0 50 CHAA O=C(N[C@@]12CCC[C@@H]1C2)c1ccnc(Oc2ccccc2)c1 617204156 IVJWILFMODNCDP-RDTXWAMCSA-N 294.354 3.546 0 50 CHAA CC1=CC[C@@](C)(C(=O)N2CCC[C@H](c3cccnc3)C2)CC1 633537563 RSHIWUFBYCLNQR-PKOBYXMFSA-N 298.430 3.924 0 50 CHAA O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC[C@H](CF)C1 881597071 NIUNVMVYQDTHJM-CYBMUJFWSA-N 286.350 3.503 0 50 CHAA COc1ccc2ccccc2c1CCNC(=O)[C@H]1CC1(C)C 952985960 UPSANHHHQRTCTK-MRXNPFEDSA-N 297.398 3.553 0 50 CHAA Nc1ncccc1CN1CCCC[C@H]1CCc1ccccc1 1506418583 SCBNUEOLBRYCFS-SFHVURJKSA-N 295.430 3.651 0 50 CHAA CCCCc1nc(CN2C[C@H]3C[C@]3(CC)C2)c(Cl)[nH]1 1772811140 SNRQRTAANPBUNR-IAQYHMDHSA-N 281.831 3.638 0 50 CHAA CCCCc1nc(CN2C[C@@H]3C[C@]3(CC)C2)c(Cl)[nH]1 1772811142 SNRQRTAANPBUNR-XHDPSFHLSA-N 281.831 3.638 0 50 CHAA Cc1nc2c(s1)CCC[C@H]2n1ccnc1-c1cccnc1 1857723047 UWGBNWFCYGIWBO-CYBMUJFWSA-N 296.399 3.636 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1 39135 BTSLXLVSRNBQDM-UHFFFAOYSA-N 254.333 3.631 0 50 CHAA Cc1c(C)n(C[C@@H](O)CNc2ccccc2)c2ccccc12 96657 PAJRUSOEFAOLLP-KRWDZBQOSA-N 294.398 3.731 0 50 CHAA CC[C@H](C(=O)Nc1ccc(OC)c(OC)c1)c1ccccc1 311081 HXYYVBFQMUQHHX-HNNXBMFYSA-N 299.370 3.836 0 50 CHAA CCC(=O)Oc1ccc(OCc2ccccc2)cc1 393556 LWRGTCDBZBVPFB-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@H](C)C1 399652 LDDWFISNZINVSZ-JTQLQIEISA-N 282.771 3.612 0 50 CHAA O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@@H]1c1ccccc1 460566 DUBRZIVUORENJU-SJORKVTESA-N 299.801 3.802 0 50 CHAA Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1 468122 GDQMBRWIZKJWBK-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA Cc1nc2ccc(NC(=O)NCc3ccco3)cc2s1 612921 MKCGLNSUYNTNGK-UHFFFAOYSA-N 287.344 3.519 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1Cl 858408 XFVXLXQUWJHVSM-UHFFFAOYSA-N 285.774 3.847 0 50 CHAA COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1 1077502 GZUYYEJGUZQYPK-UHFFFAOYSA-N 270.259 3.608 0 50 CHAA biogenic Cc1cccc2sc(NC(=O)c3cccc(F)c3)nc12 1518600 IBIYYQGYIYPHRA-UHFFFAOYSA-N 286.331 3.996 0 50 CHAA CCc1ccc(-c2nc3ccc(C)cn3c2C=O)cc1 1527729 FCALNOGKVNVKRU-UHFFFAOYSA-N 264.328 3.685 0 50 CHAA COc1ccc([C@](C)(O)CCc2ccccc2)cc1OC 3131017 BSDFXFPCCIYVAX-GOSISDBHSA-N 286.371 3.544 0 50 CHAA Cc1ccc(C)c(OCCN2CCCCCC2)c1C 4978639 BFVVGNJQUOVBAE-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA CCSc1ccccc1-c1nc(-c2cccnc2)no1 4982984 YAVCGAAQYJBAJV-UHFFFAOYSA-N 283.356 3.911 0 50 CHAA O=C(Cc1c(F)cccc1Cl)Nc1ccccc1 6338495 GDVQZIGVSSPRFH-UHFFFAOYSA-N 263.699 3.660 0 50 CHAA COc1ccccc1NC(=O)N[C@H](C)c1ccc(C)cc1 6741967 OJMXDESRIAXKIG-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA CC(C)Sc1ccccc1C(=O)NC(C)(C)C 8495066 IYQGADSBODBMHO-UHFFFAOYSA-N 251.395 3.715 0 50 CHAA O=c1[nH]ccc2cc(-c3ccc(Cl)cc3)sc12 113712043 UGYGGUSKVPGNOC-UHFFFAOYSA-N 261.733 3.910 0 50 CHAA Cc1cc(C)c2cc(CN[C@@H](C)C(F)(F)F)[nH]c2c1 424185939 RKCMPYVORWAUPA-JTQLQIEISA-N 270.298 3.825 0 50 CHAA Fc1ccc([C@@H]2CC[C@H](Nc3ccccn3)C2)cc1 480574917 HJJXEEPCWQRQHM-HIFRSBDPSA-N 256.324 3.969 0 50 CHAA c1ccc(COc2ccc([C@@H]3NCCS3)cc2)cc1 8730101 FYAJTHNVORAUAP-MRXNPFEDSA-N 271.385 3.601 0 50 CHAA CN(C)CC[C@H]1CCCCN1Cc1cc(F)cc(Cl)c1 72477530 FDXONPFRXQMYGY-MRXNPFEDSA-N 298.833 3.785 0 50 CHAA CC[C@@H]1CCN1Cc1nc2cc(C(F)(F)F)ccc2o1 292297369 CXLDMBHWENWJBK-SNVBAGLBSA-N 284.281 3.831 0 50 CHAA CCCCN(Cc1ccco1)C(=O)Nc1ccc(F)nc1 96162484 XNHQUOVQGXVCEM-UHFFFAOYSA-N 291.326 3.648 0 50 CHAA CC1CCN(Cc2ccc(Br)c(F)c2)CC1 230553986 WLKRVQVQPLKZOF-UHFFFAOYSA-N 286.188 3.820 0 50 CHAA Nc1cc(Br)c(C(F)(F)F)cc1Cl 263624484 QXGNMFLERWFJCL-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CC(C)n1nccc1-c1ccc([C@@H](C)N2CCOCC2)cc1 534645408 FJXUWMJHWNJDFS-OAHLLOKOSA-N 299.418 3.524 0 50 CHAA CC(C)c1ccccc1NC(=O)C[C@H]1C[C@H](O)C1(C)C 1875292934 XAMWJERKQQXBMT-DOMZBBRYSA-N 275.392 3.546 0 50 CHAA CO[C@H]1[C@@H](NC(=O)Nc2ccc(C(C)C)cc2)CC1(C)C 1875354440 VZOPAWBWUXQGRV-GJZGRUSLSA-N 290.407 3.745 0 50 CHAA COC(=O)c1cc(Cl)c(CBr)c(Cl)c1 59773335 KQHHSNCXMBIUQF-UHFFFAOYSA-N 297.963 3.675 0 50 CHAA in-vitro CC[C@@H]1CCN(CCCc2nc3ccccc3o2)[C@@H]1C 170599723 MLEANKHUJMHCKQ-ZIAGYGMSSA-N 272.392 3.881 0 50 CHAA Cc1ccc(OC(F)F)c(CNc2cc(C)on2)c1 170592320 HSHQAHMGSBUCCB-UHFFFAOYSA-N 268.263 3.505 0 50 CHAA CCCNc1ccc(CNC(=O)c2cccs2)cc1 170614793 BTJYCKWIRCKIFA-UHFFFAOYSA-N 274.389 3.500 0 50 CHAA C[C@@H](NCc1ccoc1)c1cc(Br)cs1 193988796 TYGBMZUBLFSTBK-MRVPVSSYSA-N 286.194 3.954 0 50 CHAA CC(C)(C)C[C@@H](NCc1ccncc1)c1cccnc1 1506406906 HIZLYGOTEOMVFG-MRXNPFEDSA-N 269.392 3.744 0 50 CHAA CCc1cccc(CC)c1NC(=O)Cc1csc(C)n1 5183518 JVFNMQPKUHZIDC-UHFFFAOYSA-N 288.416 3.758 0 50 CHAA C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccncc1 5226768 MQMXWZOKOPETSP-SECBINFHSA-N 295.169 3.879 0 50 CHAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1 4241926 HYLHMBIFGKMXHZ-UHFFFAOYSA-N 275.145 3.989 0 50 CHAA in-vitro Cc1nc(Cl)c(C(=O)NC(C)(C)C)c(C)c1Cl 1079414 ZNKONZBLFATAMZ-UHFFFAOYSA-N 275.179 3.534 0 50 CHAA OCCCCN[C@@H]1CCC[C@@H]1c1ccc2ccccc2c1 2325840506 CQUQQLJZDSVPMV-RTBURBONSA-N 283.415 3.838 0 50 CHAA O=C(Nn1c2ccccc2c2ccccc21)c1cncs1 2325855437 ZVVSEWGHZNFIJD-UHFFFAOYSA-N 293.351 3.635 0 50 CHAA FC(F)(F)c1cccnc1NCc1ccccc1 20551125 RLRVEPHRPXGPSA-UHFFFAOYSA-N 252.239 3.713 0 50 CHAA O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cn1 97881 ZGMYXIGTYUMVLR-UHFFFAOYSA-N 265.675 3.518 0 50 CHAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 98385 ZGPZGRJZVJMQOH-LLVKDONJSA-N 290.432 3.629 0 50 CHAA COc1cc(NC(=O)c2ccoc2C)c(OC)cc1Cl 168580 VFNRFUNOCYBXGK-UHFFFAOYSA-N 295.722 3.511 0 50 CHAA Cc1c(NC(=O)Oc2ccccc2)sc(=S)n1C 318218 DASFDTYINDCTLX-UHFFFAOYSA-N 280.374 3.735 0 50 CHAA COc1ccc(OC)c(NC(=O)c2ccccc2Cl)c1 335058 RLHACPNMKPCNMS-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA c1ccc(-c2cc(-c3ccccc3)[n+]3c(n2)SCC3)cc1 389331 FMUYWDPAEZKISL-UHFFFAOYSA-N 291.399 3.809 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)Nc1cccnc1 397694 BZAFQEIRWPPLQQ-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccncc1 398381 NWOIDKLTAFNNFN-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1O 406884 FRFGBBUZDWJTET-UHFFFAOYSA-N 266.296 3.728 0 50 CHAA biogenic Cc1ccc(CSCC(=O)NCc2ccccc2C)cc1 454569 PFOUWIQGJCVRKY-UHFFFAOYSA-N 299.439 3.853 0 50 CHAA O=C(Nc1nc2c(Cl)cccc2s1)c1cccnc1 567027 XNRJGPBKDUHTNI-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Cc1ccc(C)c(OCCCNCc2ccccc2)c1 2823615 HWIZGKZAZWSZCW-UHFFFAOYSA-N 269.388 3.862 0 50 CHAA Cc1cc(F)ccc1NC(=O)Cc1ccc(Cl)cc1 3559022 KZJWFQPFUHVWRZ-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA OC1(c2ccccc2)c2ccccc2-c2ccccc21 4262396 UJPHBDAPVWFPTG-UHFFFAOYSA-N 258.320 3.951 0 50 CHAA biogenic,in-vitro C[C@H](CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 4696318 FMCHFLYTLWZHQN-GFCCVEGCSA-N 283.327 3.548 0 50 CHAA Cc1nc[nH]c1CN1CCC[C@H](CCc2ccccc2)C1 12445319 DKMSTILZLFPFPQ-QGZVFWFLSA-N 283.419 3.563 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)N2CCC[C@H](C)C2)cc1 13668169 QXTBGRIRUFYZFM-KBPBESRZSA-N 277.433 3.734 0 50 CHAA Nc1cc(Br)ccc1NCc1ccccc1 20382254 HGKNQQUGXPWHBT-UHFFFAOYSA-N 277.165 3.643 0 50 CHAA CC(=O)C(CCCCOc1ccc(C)cc1C)C(C)=O 23115346 SGFLRQRQFVZFCY-UHFFFAOYSA-N 276.376 3.647 0 50 CHAA CC(=O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 23634643 LJOQISOXZLVDAS-YQFWSFKMSA-N 266.425 3.959 0 50 CHAA COC(=O)c1ccccc1-c1cc(-c2ccccc2)no1 39290393 QNYNULCLAKHZSN-UHFFFAOYSA-N 279.295 3.795 0 50 CHAA COc1cccc(-c2ccc(NC(=O)C(C)C)cc2)c1OC 67642370 BMSVDFTZAGNJEH-UHFFFAOYSA-N 299.370 3.965 0 50 CHAA CC[C@@H](C)NCc1ccccc1-c1cccc(O)c1 67803423 UMMXNOFGZIDTKL-CYBMUJFWSA-N 255.361 3.947 0 50 CHAA O[C@@H]1Cc2ccccc2[C@H]1c1ccc2oc(C3CC3)nc2c1 82125798 VCMILYXGQSUJHB-SJLPKXTDSA-N 291.350 3.754 0 50 CHAA Cc1ccc([C@@H]2CC(=O)c3cnn(-c4ccccc4)c3C2)o1 95117737 RKAZEWKUGIWXHI-ZDUSSCGKSA-N 292.338 3.686 0 50 CHAA Cc1nc([C@H](C)N(C)Cc2[nH]nc(C)c2Cl)c(C)s1 97600979 WCISXSZRGMZVHI-QMMMGPOBSA-N 298.843 3.638 0 50 CHAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(F)cc2)C1 100642106 XAWQABVNPUODMK-WMLDXEAASA-N 275.367 3.867 0 50 CHAA Cc1cc(NC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)sn1 130283801 YQFPIAIJPKWNIM-ASNHAOSHSA-N 294.395 3.699 0 50 CHAA Cc1ccc(NC(=O)c2sccc2Cl)c(O)c1 162999844 BTWJLUXQBZDMGC-UHFFFAOYSA-N 267.737 3.668 0 50 CHAA C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NC1CCCCCC1 170628929 GIQUYTLZSGUQLU-YCPHGPKFSA-N 281.440 3.809 0 50 CHAA C[C@H](NCc1ccoc1)c1cc(Br)cs1 193988784 TYGBMZUBLFSTBK-QMMMGPOBSA-N 286.194 3.954 0 50 CHAA C[C@H](NC(=O)N[C@H](C)C(C)(C)C)[C@@H]1C[C@H]2CC[C@H]1C2 225384264 ZWTKVNFOPRVJLC-NDKCEZKHSA-N 266.429 3.545 0 50 CHAA O=C(O)/C=C/c1cc(Cl)c(Cl)c(OC(F)F)c1 263623420 HIFVMFCKFHUKRX-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA Cc1cc(C)c(CN2CCC[C@@H](CC(=O)O)CC2)c(C)c1 299746064 VBHSUQDPQMGZHW-MRXNPFEDSA-N 289.419 3.689 0 50 CHAA CC(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C[C@H]3C 584906304 VRLWHIPRAMRFAL-SNVBAGLBSA-N 299.370 3.718 0 50 CHAA Cc1nc(CN2CC[C@@H](C(F)(F)F)C(C)(C)C2)c(C)o1 660400841 OTMDSHOMSYMMBB-GFCCVEGCSA-N 290.329 3.702 0 50 CHAA CC(C)C[N@]1C[C@H]1COc1cccc2c1CCC(C)(C)O2 1875379787 WUCJLRJNOZEQSZ-IFXJQAMLSA-N 289.419 3.509 0 50 CHAA C[C@@H]1CN(C2CC2)CCN1Cc1cc2ccccc2s1 2100534490 KQMWGPGNTQJPEM-CYBMUJFWSA-N 286.444 3.570 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@@H]2CCC[C@H]21)c1cccs1 2325875105 GCAWYFQDFZTWGB-ZDEQEGDKSA-N 264.390 3.831 0 50 CHAA CCCn1c([C@@H](O)c2ccc(OC)cc2)nc2ccccc21 79122 BJXLORKMCAZXRI-KRWDZBQOSA-N 296.370 3.537 0 50 CHAA Cc1ccc2oc(-c3cccc(F)c3)cc(=O)c2c1 81662 ACAYJZBNMJXVIL-UHFFFAOYSA-N 254.260 3.908 0 50 CHAA Cc1cccc(C(=O)Nc2cc(C)c(C)cc2O)c1 172933 YGAMTZLSZVUPMB-UHFFFAOYSA-N 255.317 3.570 0 50 CHAA CCOc1cccc(NC(=O)c2cccc(C)c2)c1 383471 NVFYLXUGPDVUMI-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2C)cc1 408063 BNWPFZLDQOYQKW-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA CCC(=O)c1ccc(OCCn2cnc3ccccc32)cc1 527747 FVWQYWLYTSEKTI-UHFFFAOYSA-N 294.354 3.708 0 50 CHAA CCc1ccc(CN2CCN(c3ccccc3C)CC2)cc1 1227292 DXKZPRZZMRQJBI-UHFFFAOYSA-N 294.442 3.880 0 50 CHAA CCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2172081 OHKVRUNXQQLRAW-UHFFFAOYSA-N 266.650 3.500 0 50 CHAA O=C(Nc1ccc2c(c1)CCC2)c1cc(F)cc(F)c1 2753357 GYXFKHFHBSAPNZ-UHFFFAOYSA-N 273.282 3.706 0 50 CHAA Cc1cc(C)cc(OCCOc2ccc(C=O)cc2)c1 2866703 OHTHHLAJKBYSSY-UHFFFAOYSA-N 270.328 3.574 0 50 CHAA CCCCNCCOc1ccc(C)cc1Br 3003421 GAAWLUKRXKUPJS-UHFFFAOYSA-N 286.213 3.526 0 50 CHAA c1ccc2cc(OCCCn3ccnc3)ccc2c1 3106046 OBWLYPLYUJCKNL-UHFFFAOYSA-N 252.317 3.505 0 50 CHAA CCCOc1cccc(NC(=O)c2ccc(OC)cc2)c1 9780095 PISFWHOJZQCLFB-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA Cc1ccc2cc(CNC3CCCC3)c(N(C)C)nc2c1 14972813 JZEXJJFTVUYVCA-UHFFFAOYSA-N 283.419 3.641 0 50 CHAA c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1 15894680 IBCXZJCWDGCXQT-UHFFFAOYSA-N 272.311 3.687 0 50 CHAA in-vivo CCCCc1ccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)cc1 18115340 GYPNOFJFBVLZBB-OKILXGFUSA-N 290.407 3.670 0 50 CHAA CCc1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1 19359630 KBQRNTCAIKTVIE-IBGZPJMESA-N 298.474 3.723 0 50 CHAA C[C@@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H](C)O1 19607150 FAIAGMVQEOPUTH-NXEZZACHSA-N 274.191 3.603 0 50 CHAA Cc1ccc2c(C)c(C(=O)Nc3ccccn3)oc2c1 32593327 UTVKFOQEUMFCEM-UHFFFAOYSA-N 266.300 3.697 0 50 CHAA OC1=NC(=S)S/C1=C\c1ccc2c(c1)CCC2 39207672 ROCIADGTJMKUEL-XFFZJAGNSA-N 261.371 3.504 0 50 CHAA Cc1c(Br)ccc(Br)c1C 65356441 IVJJDBCZDJFMNZ-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA Cc1ccsc1CNc1cccc(C(=O)N2CC=CC2)c1 65381001 BTKNFLRMGZXHLC-UHFFFAOYSA-N 298.411 3.681 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@@H](C)c1cccnc1 65428281 RSGQWUAJUMKKQW-UELRPHRMSA-N 256.349 3.771 0 50 CHAA CCc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72119160 LIMDZPKGIRDEMN-AWEZNQCLSA-N 283.375 3.501 0 50 CHAA Cc1ccc([C@H]2CC(=O)c3c(-c4ccccc4)n[nH]c3C2)o1 95117746 HSZPXSHARFKNLX-CYBMUJFWSA-N 292.338 3.891 0 50 CHAA COc1ccc(F)cc1[C@H](C)Nc1ccnc(C2CC2)n1 110230578 JIPLOTUHTJHFSZ-JTQLQIEISA-N 287.338 3.675 0 50 CHAA CC[C@@H](CC(F)(F)F)NC(=O)Cc1cccc(Cl)c1 170595312 OJHOBMNJTMSZNP-NSHDSACASA-N 293.716 3.730 0 50 CHAA Cc1nn(-c2ccccc2)cc1C(=O)NC1(C)CCCCC1 171439712 RVTVXDCHWMUZED-UHFFFAOYSA-N 297.402 3.633 0 50 CHAA CC1(C)C[C@@H]1C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 300256423 FZIWJFYQQOCAMA-LSSIXWDNSA-N 250.382 3.791 0 50 CHAA CC1(C)Cc2cc(-c3cccc4c3CC(=O)N4)ccc2O1 649429137 PCGYMNZMWFXQHG-UHFFFAOYSA-N 279.339 3.562 0 50 CHAA Oc1cccc(CN2CCC3(C=Cc4ccccc43)CC2)c1 828924947 IWNJPZVUZMSFCH-UHFFFAOYSA-N 291.394 3.953 0 50 CHAA Cc1ccc2nccc(C(=O)Nc3cnn(C(C)C)c3)c2c1 1529179567 CLEPPJZIIXOEHU-UHFFFAOYSA-N 294.358 3.573 0 50 CHAA OC1(c2nc(-c3ccsc3)no2)CC(c2ccccc2)C1 1775994019 PJWDRNBCVUDWTN-UHFFFAOYSA-N 298.367 3.563 0 50 CHAA Cc1cnc(NCc2csc(-c3ccccn3)n2)cc1C 1875317398 YEMBVPOLRQWRST-UHFFFAOYSA-N 296.399 3.829 0 50 CHAA Clc1c(-c2cccc3[nH]ncc23)ccc2nc[nH]c12 2325855410 YAVUEYLVGKZHCC-UHFFFAOYSA-N 268.707 3.760 0 50 CHAA O=C(Nc1nc2ccccc2s1)c1ccccc1F 116967 DEQNAFCKIIITOT-UHFFFAOYSA-N 272.304 3.688 0 50 CHAA Cc1ccccc1NC(=O)NCc1ccc(Cl)cc1 171515 JJMDXCAVZYTNJV-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA Cn1c(Sc2nc3ccccc3n2C)nc2ccccc21 246807 JJYRFIREOPJGBP-UHFFFAOYSA-N 294.383 3.611 0 50 CHAA O=C(c1ccccc1)c1ccccc1C(=O)N1CCCCC1 251752 FDSFGVBXPQHBHH-UHFFFAOYSA-N 293.366 3.544 0 50 CHAA CCc1ccc2c(c1)[C@@H](c1ccccc1)CC(=O)O2 340304 AFMJVGHAHFCJIN-CQSZACIVSA-N 252.313 3.690 0 50 CHAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(F)cc1 449866 GSWKAOKFATXSJP-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA COc1ccc(/C=C/C(=O)Oc2ccccc2C)cc1 459108 CUELUTFXCGRJNN-FMIVXFBMSA-N 268.312 3.622 0 50 CHAA COc1ccc([C@H](C)NC(=O)[C@H](C)c2ccccc2)cc1 613030 IHDAWOAPIODBBT-KGLIPLIRSA-N 283.371 3.676 0 50 CHAA COc1cccc([C@H]2CC(=O)Nc3cc4c(cc32)CCC4)c1 614729 RGWMQRIVRVMZGT-MRXNPFEDSA-N 293.366 3.658 0 50 CHAA CC(=O)c1cccc(NC(=O)CCCOc2ccccc2)c1 1779481 FDMBLNUURKGJET-UHFFFAOYSA-N 297.354 3.687 0 50 CHAA Cc1ccc([C@@](O)(CCN2CCCC2)c2ccccc2)cc1 2171719 DOSVXKGIEYUDKJ-HXUWFJFHSA-N 295.426 3.717 0 50 CHAA Cc1[nH]c2ccccc2c1C(=O)c1ccc(F)cc1 2512931 YLQSMBXRBZJCHM-UHFFFAOYSA-N 253.276 3.846 0 50 CHAA in-vitro CCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 4122439 IQAKFGNLHFDRHT-UHFFFAOYSA-N 281.315 3.547 0 50 CHAA CSc1cccc(NC(=O)CCc2ccccc2)c1 4659258 OIAFCOWFSITEOM-UHFFFAOYSA-N 271.385 3.980 0 50 CHAA CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccn1 4750089 CEGKAAYDEYMNAR-ZDUSSCGKSA-N 290.750 3.531 0 50 CHAA CCOc1ccc(NC(=S)NC2CCCCC2)cc1 5499877 YVBXZPBYVNCHJU-UHFFFAOYSA-N 278.421 3.704 0 50 CHAA Cc1ccc2nc(-c3ccc(NC(=O)C4CC4)cc3)[nH]c2c1 5818448 PUVVXOYJYIMDFN-UHFFFAOYSA-N 291.354 3.887 0 50 CHAA Cc1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1 5926828 YYXSEJIFRYPETQ-UHFFFAOYSA-N 281.384 3.829 0 50 CHAA CCOc1cc(C(=O)O)ccc1OCc1cccc(C)c1 11861773 BWRIJUZGUSIKKH-UHFFFAOYSA-N 286.327 3.671 0 50 CHAA CC(C)(C)c1cc(NC(=O)c2cccc(Cl)c2)no1 12381624 SPZCTBVXUJWIIX-UHFFFAOYSA-N 278.739 3.878 0 50 CHAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cccc2ccccc12 13549254 XZINMLPIDKXZJO-HUUCEWRRSA-N 279.339 3.519 0 50 CHAA CC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2)CC1 34742106 HZAIAGSNZQGTKD-UHFFFAOYSA-N 277.339 3.850 0 50 CHAA FC(F)(F)Oc1cccc2c(Br)ccnc12 36075560 STBZTALIYXDJFB-UHFFFAOYSA-N 292.054 3.896 0 50 CHAA in-vitro Cc1ccc(C)c2c1CC[C@@]13CC=CC[C@@]21COC3 45028088 JKFOXPBVTPANDP-QZTJIDSGSA-N 254.373 3.854 0 50 CHAA CCc1nc2ccccc2n1[C@@H](CC)c1nc(C2CC2)n[nH]1 65417556 SRKOICDWQMZFFT-ZDUSSCGKSA-N 295.390 3.594 0 50 CHAA CCOc1ccc(-c2c[nH]c(-c3cc(CC)no3)n2)cc1 65458960 WXJBSBSEFINLSL-UHFFFAOYSA-N 283.331 3.693 0 50 CHAA Cc1cccc2[nH]c(-c3ccc(-n4ccnc4)cc3)nc12 67673946 UBOCGANALUPZOM-UHFFFAOYSA-N 274.327 3.724 0 50 CHAA CCCCCC[C@H](C(=O)OCCC)N1CCCCC1 96026411 UKMOXTAAWNVKPN-OAHLLOKOSA-N 269.429 3.765 0 50 CHAA Cc1cc(CN2CCC3(CCOCC3)CC2)ccc1F 97492545 PCKCKKZVKGXAAO-UHFFFAOYSA-N 277.383 3.527 0 50 CHAA Fc1c(Br)ccc2c1cnn2[C@@H]1CCCCO1 114546315 DRLHSRHZYBZJMB-NSHDSACASA-N 299.143 3.637 0 50 CHAA N[C@H](c1cccc(Cl)c1)c1ccc(C(F)(F)F)cn1 136803164 YDYSRPIOYDFCSU-GFCCVEGCSA-N 286.684 3.802 0 50 CHAA CN1C=CC(=C2N=NC(O)=C2c2ccccc2)C=C1 136958642 ACLIJOBPOIFOEW-UHFFFAOYSA-N 251.289 3.606 0 50 CHAA CCCc1noc(CN2CCCc3c(C)cc(C)cc32)n1 170620653 PDCHLAAJRHUBBI-UHFFFAOYSA-N 285.391 3.592 0 50 CHAA Cc1[nH]ccc1C(=O)Nc1ccc(NC(=O)CC(C)C)cc1 175282433 YCVBLOFCVMWNTQ-UHFFFAOYSA-N 299.374 3.560 0 50 CHAA COc1cccc(CNc2ccc3nc(C4CC4)oc3c2)n1 191445111 CHPIOVRWACNNMP-UHFFFAOYSA-N 295.342 3.721 0 50 CHAA CC(=O)O[C@]12Cc3ccccc3[C@@H]3[C@H](c4ccccc41)[C@H]32 230114126 PCAWJPSEUIOFNG-YDZRNGNQSA-N 276.335 3.512 0 50 CHAA C[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]63)[C@@H]1[C@@H]1CC3=C7[C@@]5(C)[C@@H]5[C@H]3[C@@H]1[C@H]2[C@@H]45 257358585 VFOMBYVRTNSIGK-SKKFQWFASA-N 288.434 3.839 0 50 CHAA OC1(C2CCCCC2)CC(c2nc(-c3ccco3)no2)C1 351061481 ZSHQSJQUZHGHBS-UHFFFAOYSA-N 288.347 3.518 0 50 CHAA CN(CCC[C@H]1CCCO1)Cc1ccc2c(ccn2C)c1 823709288 ULIJCOMXOQCLBN-KRWDZBQOSA-N 286.419 3.569 0 50 CHAA Cc1ccc(-c2noc(/C=C/c3nnc(C(C)C)o3)n2)cc1 888098452 LTYPUENIWLEMJZ-CMDGGOBGSA-N 296.330 3.722 0 50 CHAA Cc1nc([C@@H]2CCCN2Cc2ccccc2F)[nH]c1C 952994150 MSZFBCJKULNKAL-HNNXBMFYSA-N 273.355 3.503 0 50 CHAA CCOc1cncc(CNc2cccc(Cl)c2)c1 1461118163 CLQRXISZXCZZKG-UHFFFAOYSA-N 262.740 3.746 0 50 CHAA Cc1c(-c2ccccc2)noc1NC(=O)c1ccn(C)c1C 1529191697 CBHMDWZLSZPQJU-UHFFFAOYSA-N 295.342 3.549 0 50 CHAA COc1nc2ccccc2cc1-c1c[nH]c2nccc-2c1 1875248946 ZUCQYESONUCXMG-UHFFFAOYSA-N 275.311 3.738 0 50 CHAA CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 108718 AQYAETCOFPRBGR-UHFFFAOYSA-N 281.315 3.628 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1 307186 LAKYLQOLWMIUDK-NSHDSACASA-N 289.762 3.840 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1ccccc1F 398573 IGHDBDFMCGHPGZ-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA O=C(Nc1cccc(Cl)c1Cl)Nc1ncccc1O 401880 LHBZYZFUGCMOJM-UHFFFAOYSA-N 298.129 3.738 0 50 CHAA Cc1ccc(C)c(C(=O)Nc2ccc(F)cc2F)c1 514615 RJSIOEMVLIIRDP-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA c1ccc(CN2CCC3(CC2)Nc2ccccc2CO3)cc1 538914 PDFNQFKOWIQHLD-UHFFFAOYSA-N 294.398 3.621 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1 556651 LWPJIEAYIRHRDV-UHFFFAOYSA-N 292.338 3.886 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@@H](C)Cc1ccc(F)cc1 2497449 SLKXXSXUKFOWKK-KBPBESRZSA-N 281.415 3.676 0 50 CHAA O=Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1 2527544 AHCRWZXATBSDGO-UHFFFAOYSA-N 251.207 3.580 0 50 CHAA O[C@@]1(c2ccccc2)CCC[C@H](NCCc2ccccc2)C1 3080588 QMHZMMJDSLLMCF-PMACEKPBSA-N 295.426 3.649 0 50 CHAA O=C(Oc1ccccc1)N1C(=O)c2cccc3cccc1c23 5234867 YVGRDADHKSMQEG-UHFFFAOYSA-N 289.290 3.999 0 50 CHAA COc1ccc(-c2nnc(S)n2-c2ccccc2)cc1C 5530901 XZTZKMYPCRIEJU-UHFFFAOYSA-N 297.383 3.540 0 50 CHAA COc1ccc(CNC(=O)Nc2cc(C)cc(C)c2)cc1 6729583 QWYBLFIRKSCDIH-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA COc1cccc(NC(=O)N2CCC[C@H]2c2ccco2)c1 15837789 VNCHORAGJDWCEC-AWEZNQCLSA-N 286.331 3.657 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2C(=O)O)cc1C 19724901 HUDAWRJNRYODEV-UHFFFAOYSA-N 281.311 3.850 0 50 CHAA in-vitro COc1ccc(-c2cnc(-c3ccccc3)[nH]2)cc1 22129871 ZJUBRROOFQATFF-UHFFFAOYSA-N 250.301 3.752 0 50 CHAA CCOC(=O)c1cc(Cl)cc(C(F)(F)F)c1 47202740 CJYIMOZQWMRYLA-UHFFFAOYSA-N 252.619 3.536 0 50 CHAA CC(=O)c1ccccc1-c1ccc(C(=O)NC(C)(C)C)o1 67965286 YWJQYUBRWDQCMF-UHFFFAOYSA-N 285.343 3.678 0 50 CHAA CN(C(=O)CCc1cccnc1)[C@@H]1CCCc2ccccc21 82087527 JLSLPUMIHMBBNF-GOSISDBHSA-N 294.398 3.550 0 50 CHAA CNC[C@H](CCCOc1ccccc1)c1ccccc1 88097396 VLJKISGYZDJDKG-KRWDZBQOSA-N 269.388 3.849 0 50 CHAA Cc1ccc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101704084 OPJVYVKELWZCHS-VRKREXBASA-N 257.377 3.550 0 50 CHAA Cc1ccc([C@@H](c2noc(-c3cc(C)[nH]n3)n2)C(C)C)cc1 347284644 LFIUGNYHIJHGOZ-HNNXBMFYSA-N 296.374 3.864 0 50 CHAA Cc1c(-c2cccc([C@H](C)N3CCCC3)c2)cnn1C 426606751 NPVASJAUTGVQNA-ZDUSSCGKSA-N 269.392 3.552 0 50 CHAA CC1=CC[C@@](C)(C(=O)N2CCC[C@@H](c3cccnc3)C2)CC1 633537552 RSHIWUFBYCLNQR-IEBWSBKVSA-N 298.430 3.924 0 50 CHAA c1ccc2c(c1)CCC[C@H]2NC1CSCCSC1 952960567 VJXPPBFSAYMRNI-OAHLLOKOSA-N 279.474 3.502 0 50 CHAA CCc1nccn1C[C@@H](C)NC1(Cc2ccccc2C)CC1 1506417969 MXDJBCFSUAHFQO-MRXNPFEDSA-N 297.446 3.507 0 50 CHAA CCNC(=O)c1cccc(-c2cc(Cl)c(O)cc2C)c1 1857714484 VRIRSOKZGDCLOZ-UHFFFAOYSA-N 289.762 3.771 0 50 CHAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1C 42697 NMBOKVWONIVQJQ-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA O=C1C[C@H](c2ccco2)Sc2nc3ccccc3n21 167036 MTFDIMFGKQZVDK-GFCCVEGCSA-N 270.313 3.507 0 50 CHAA Cc1ccc(NC(=O)N(C)c2ccccc2)cc1C 398182 GPKOMCZITKOVLZ-UHFFFAOYSA-N 254.333 3.972 0 50 CHAA COC(=O)c1ccccc1NC(=O)/C(C)=C\c1ccccc1 465545 HTVMXIJYSZOPTD-SEYXRHQNSA-N 295.338 3.515 0 50 CHAA CC(=O)Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12 553152 NZDWQFAXUSAUMO-UHFFFAOYSA-N 277.707 3.637 0 50 CHAA CCOC(=O)c1c(-c2ccccc2)n(C)c2ccc(O)cc12 1068958 VRXSFHGDPQHWSQ-UHFFFAOYSA-N 295.338 3.728 0 50 CHAA Cc1ccc(C(OCCN(C)C)c2ccc(C)cc2)cc1 2017304 GCQBCPOXKWXSTH-UHFFFAOYSA-N 283.415 3.971 0 50 CHAA COc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 2181355 YYIPWCUHQIJTKG-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA CCCCOc1ccc(C2(C(=O)O)CCCC2)cc1 2968307 XFGNHYKCXUMMHD-UHFFFAOYSA-N 262.349 3.762 0 50 CHAA Cc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1 19841197 QWVYDCPDWWAHDV-UHFFFAOYSA-N 294.442 3.621 0 50 CHAA COc1ccc(CC[C@H](C)NCc2ccccc2F)cc1 23280907 CQWQMPNHOVSUTC-AWEZNQCLSA-N 287.378 3.945 0 50 CHAA C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 25541798 FQGSVKQDUSIVGQ-SWAOIJHYSA-N 288.431 3.879 0 50 CHAA CNCc1cc(-c2ccc(OC)c(Cl)c2)ccc1OC 38073311 GXMNQZUHFHXBEO-UHFFFAOYSA-N 291.778 3.744 0 50 CHAA Cc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1 39404038 RMQALHRFUNCJPO-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA c1ccc([C@H]2CCCCN2Cc2nc3ccccc3[nH]2)nc1 97784989 XQCFMBFNOLEGSV-QGZVFWFLSA-N 292.386 3.685 0 50 CHAA Cc1occc1[S@@](=O)[C@@H](C)c1ncc(C(C)(C)C)o1 170606442 NLBCWBDYOYMTSP-OVWNDWIMSA-N 281.377 3.742 0 50 CHAA Fc1cccc(C2(CNc3ccnc(C4CC4)n3)CC2)c1 170635484 UDZLHXNWGGTSKS-UHFFFAOYSA-N 283.350 3.637 0 50 CHAA CC(C)CO[C@@H]1C[C@H](OC(=O)[C@@H]2CC=CCC2)C1(C)C 229817045 NUZJKHWOGZJRMY-KFWWJZLASA-N 280.408 3.726 0 50 CHAA CCc1ccc2oc(C(=O)Nc3cc(C)nn3C)c(C)c2c1 238882041 BXWNKQVOFJIFIT-UHFFFAOYSA-N 297.358 3.598 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)C1(C)C 239722611 CDTJVLHIKRCGAJ-VYDRJRHOSA-N 292.419 3.582 0 50 CHAA C[C@@H](NCc1cccc2ccccc12)[C@@]1(C)CCCO1 252486018 HHDHAHFRPZZKNU-RDTXWAMCSA-N 269.388 3.887 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@@H](O)CC2=O 257345920 NDMWORHBIUVARH-RNJFVDFOSA-N 290.447 3.959 0 50 CHAA Cc1nc(C)c(-c2csc(Cc3csc(C)n3)n2)o1 268728826 KTMLCQJOTPWHHP-UHFFFAOYSA-N 291.401 3.771 0 50 CHAA Cc1nc(C)c(C(=O)N(C)[C@H]2CCC[C@@H]2c2ccccc2)o1 297128995 HLPVBPFHTVNTCW-CVEARBPZSA-N 298.386 3.700 0 50 CHAA C[C@@H](Sc1nc2cc(Cl)cnc2[nH]1)c1cccnc1 341552489 UKYOMIYRZUSLAU-MRVPVSSYSA-N 290.779 3.860 0 50 CHAA O=c1c2ccccc2sn1Cc1cccc2cccnc12 341846987 VJJJJFPUSHYVGE-UHFFFAOYSA-N 292.363 3.660 0 50 CHAA CCNCc1cc(-c2ccc([C@H](C)CC)cc2)n[nH]1 725264784 XANXEHUHIHPXHF-GFCCVEGCSA-N 257.381 3.700 0 50 CHAA Cc1ncoc1CNc1cccc(N2CCC(C)CC2)c1 894131728 VKGNTIOXNBXPGE-UHFFFAOYSA-N 285.391 3.831 0 50 CHAA CO[C@H]1CCCN(Cc2ccc(-c3ccco3)cc2)C1 1506411653 SRDLLCQWJDPCHR-INIZCTEOSA-N 271.360 3.557 0 50 CHAA Fc1ccc(N2CCC(N[C@@H]3C=CCCC3)CC2)cc1F 1506422527 QCLQBAPAOAWILU-CYBMUJFWSA-N 292.373 3.632 0 50 CHAA O=C(CC1=CCCC1)N1CCCC[C@@H]1c1ccccn1 1857690450 DEBODPPUSLVYSO-MRXNPFEDSA-N 270.376 3.636 0 50 CHAA CCc1c(C(=O)Nc2cnn(C(C)C)c2C)csc1C 2325786534 VHKXSDVDFBQENX-UHFFFAOYSA-N 291.420 3.957 0 50 CHAA Cc1cn(-c2cncc(-c3cccc4occc34)c2)cn1 2325854427 DGCKIKCAHBJRLL-UHFFFAOYSA-N 275.311 3.989 0 50 CHAA CCc1cc2c(=O)oc(-c3ccccc3C)nc2s1 90261 YQWJALSURRKLTN-UHFFFAOYSA-N 271.341 3.787 0 50 CHAA COc1ccc(CNC(=O)c2oc3ccccc3c2C)cc1 213149 RRJQQNBDEPFCFR-UHFFFAOYSA-N 295.338 3.680 0 50 CHAA C[C@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1 295648 DJKXFJPNIRNSMP-NSHDSACASA-N 259.736 3.831 0 50 CHAA CCc1ccc(CNCc2ccccc2OC)cc1 355397 FCCFWXCSUSBWLD-UHFFFAOYSA-N 255.361 3.547 0 50 CHAA CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 458554 WAUDDQSSSLMZJQ-UHFFFAOYSA-N 251.635 3.707 0 50 CHAA O=C(c1cc(Cl)cc(Cl)c1)N1CCCCC1 848774 VFEQRWZEMGXQOY-UHFFFAOYSA-N 258.148 3.620 0 50 CHAA CCCSc1nc2ccccc2c(=O)n1-c1ccccc1 2254588 MJRNFSDAUIOIPZ-UHFFFAOYSA-N 296.395 3.888 0 50 CHAA CCCCN(C)CCC(=O)Nc1cccc(Cl)c1C 2760601 IMCHDBXSIUVXLZ-UHFFFAOYSA-N 282.815 3.709 0 50 CHAA O=C(CSc1ccccc1)Nc1ccc2c(c1)CCC2 3361351 BKVFGAHWDLJWEE-UHFFFAOYSA-N 283.396 3.906 0 50 CHAA Cc1ccc(N[C@@H](C(=O)O)c2ccccc2)cc1C 4244770 GNWPCRABGHIXGH-OAHLLOKOSA-N 255.317 3.541 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccco1 4504465 SZISOODMYPLTRN-UHFFFAOYSA-N 273.376 3.502 0 50 CHAA O=C1CCCCCc2ccc(cc2)CCCCC[C@H]1O 4530410 KLRMLSYMPUPJLZ-QGZVFWFLSA-N 274.404 3.836 0 50 CHAA O=C(c1cccs1)N1CCCCc2ccccc21 4788906 MUVHIVKCDZHHBO-UHFFFAOYSA-N 257.358 3.731 0 50 CHAA COc1ccc(N)cc1C12CC3CC(CC(C3)C1)C2 6658018 XCVZCOICYRDSHE-UHFFFAOYSA-N 257.377 3.745 0 50 CHAA CC(C)Sc1ccccc1C(=O)Nc1cccnc1 7495655 LKEAJSIQQJVNTG-UHFFFAOYSA-N 272.373 3.834 0 50 CHAA CCC[C@H]1C[C@@H]1NC(=O)c1cc2ccc(C)cc2nc1C 225431288 FUHMHAHXIYVZGO-GUYCJALGSA-N 282.387 3.770 0 50 CHAA CCn1ccnc1CN(C)c1cc(C)c2cc(C)ccc2n1 55576337 ZTGZEPBHZQMFDK-UHFFFAOYSA-N 294.402 3.704 0 50 CHAA CCCCNC(=O)c1ccccc1SC(C)C 8478445 SFXHCHHLDDCHOT-UHFFFAOYSA-N 251.395 3.717 0 50 CHAA Cc1ccc2nc(-c3ccccc3)c(CN(C)C)c(O)c2c1 8578510 FLLVYBGQWIZTMD-UHFFFAOYSA-N 292.382 3.977 0 50 CHAA Cc1cnc(NCc2ncc(C(C)(C)C)s2)s1 225730445 OSIDGCHQACSVRJ-UHFFFAOYSA-N 267.423 3.818 0 50 CHAA FC(F)(F)c1cc(-c2cccc(Br)c2)[nH]n1 43463683 ULQFWMOSSAISPD-UHFFFAOYSA-N 291.070 3.858 0 50 CHAA Cc1ccccc1N[C@H](C)C(=O)Nc1nc(C)c(C)s1 20402620 SFDRJAADAWTELO-LLVKDONJSA-N 289.404 3.507 0 50 CHAA Cc1ccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1 101901395 RFNRIMXQDDDNGY-ZDEQEGDKSA-N 263.406 3.611 0 50 CHAA C/C(=C\c1ccco1)[C@H]1CC(=O)Nc2cc(O)c(C)cc21 65424532 KQPUQPXSLBVDPJ-BCRSCGJKSA-N 283.327 3.823 0 50 CHAA CN(Cc1ccsc1)C(=O)c1ccc2ccccc2n1 20598753 HSMZXBFFELOPTI-UHFFFAOYSA-N 282.368 3.569 0 50 CHAA CCn1ccnc1CN1CCCC[C@H]1c1cccc(F)c1 216020988 YWPCLQGFNOYDSF-INIZCTEOSA-N 287.382 3.769 0 50 CHAA CC1=CC[C@@H]2CN(C(=O)c3cc4sccc4[nH]3)C[C@@H]2C1 220663939 XCVKHNQTYLAMIB-NEPJUHHUSA-N 286.400 3.658 0 50 CHAA C[C@@H](NCc1cccnc1Oc1cccc(F)c1)C1CC1 177213405 BXQPZVJMXOJMKC-GFCCVEGCSA-N 286.350 3.901 0 50 CHAA CCCc1nnc(-c2cc(F)cc3cccnc23)s1 426509572 VNMCGXMOFTUOIO-UHFFFAOYSA-N 273.336 3.845 0 50 CHAA Nc1ccc(Cl)c(C(F)(F)F)c1Br 263624405 QECRXUZYVRUTKC-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA O=C(O)c1c(-c2ccc(F)cc2F)coc1C1CC1 725246736 UZUIQPVSTUOKEZ-UHFFFAOYSA-N 264.227 3.800 0 50 CHAA Cc1nc(-c2cc3ccccc3o2)n(C(C)(C)C)n1 825273180 DWSQAKBGMVQVAO-UHFFFAOYSA-N 255.321 3.755 0 50 CHAA C[C@H](Nc1ccc2c(c1)OCC2)c1ccc(F)c(O)c1 1875284578 AFDNLCHPOOBMGW-JTQLQIEISA-N 273.307 3.639 0 50 CHAA C=CC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1 1353217059 ZGFCRRUTBITKPT-UHFFFAOYSA-N 269.319 3.541 0 50 CHAA CCCC[C@@H]1CN(Cc2c(C)noc2C)C[C@H](C(C)C)O1 1857712749 GEQDZWIKOWYCSG-NVXWUHKLSA-N 294.439 3.707 0 50 CHAA C[C@]12C[C@@H]1CN(Cc1ccc(-c3ccccn3)cc1)C2 1775981264 CERKJKNPDNXCCH-SJLPKXTDSA-N 264.372 3.590 0 50 CHAA Cc1cccc(-c2nc(-c3cc(C)c(O)cc3F)n[nH]2)c1 1772811540 VMCUCFAYBLBPJO-UHFFFAOYSA-N 283.306 3.600 0 50 CHAA COc1ccccc1/C=C/CNc1ccc(F)cc1 2498929 WAADASUPFVEQMR-GQCTYLIASA-N 257.308 3.960 0 50 CHAA CCc1ccccc1-c1cccc(C(=O)N(C)C)c1 1239744307 UPUNLUCHOQJFBE-UHFFFAOYSA-N 253.345 3.618 0 50 CHAA CCNC(=O)N1c2ccc(CC)cc2C(C)=CC1(C)C 185167 AJSRFTVBJBDFTK-UHFFFAOYSA-N 272.392 3.980 0 50 CHAA CN(C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12 394399 IDIJUWFVRXORPJ-UHFFFAOYSA-N 294.398 3.851 0 50 CHAA Cc1c(C(=O)N[C@@H](C)c2ccncc2)oc2ccccc12 1055741 AQEKEURITODLTD-LBPRGKRZSA-N 280.327 3.627 0 50 CHAA OC(c1ccccc1)(c1ccccc1)C(F)(F)Cl 1675472 UAEGZMZTWOOTCY-UHFFFAOYSA-N 268.690 3.754 0 50 CHAA O=C(NCCCCc1ccccc1)C1CCCCC1 2086462 FGLBJKFUYUBBSA-UHFFFAOYSA-N 259.393 3.706 0 50 CHAA CCc1cc(C(=O)Nc2ccc(F)c(F)c2F)cs1 2735734 ABCLZFAKBJRQPG-UHFFFAOYSA-N 285.290 3.980 0 50 CHAA Cc1cc2occ(CC(=O)NC3CCCC3)c2cc1Cl 4858202 GHDXFCLNRCEPAZ-UHFFFAOYSA-N 291.778 3.996 0 50 CHAA COc1ccccc1Nc1ncnc2oc(C)c(C)c12 5347637 UZVFUHFQHNVZDG-UHFFFAOYSA-N 269.304 3.592 0 50 CHAA CC1(C)CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1 5487358 LJTLALIWKKQAIB-UHFFFAOYSA-N 297.383 3.637 0 50 CHAA Cc1cccc(CC(=O)Nc2ccc(F)cc2C)c1 6742044 QWIUMPMWBLCDOG-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1F 9721842 LOBHRXRSUWXEGY-UHFFFAOYSA-N 282.702 3.590 0 50 CHAA Cc1cc(C)cc(NC(=O)Cc2cccc(F)c2)c1 12137906 NRBAMAIPMLHXTE-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCOc1cccc(CNCCc2ccc(F)cc2)c1 19871745 ZHJKOUNVFBFPBC-UHFFFAOYSA-N 273.351 3.557 0 50 CHAA FC(F)(F)c1ccc(N2CCc3ccccc3C2)nc1 20638305 RWZVKOIAZKVOTE-UHFFFAOYSA-N 278.277 3.663 0 50 CHAA C[C@H](Nc1nc(N(C)C)nc2ccccc12)c1ccccc1 41153718 CYLRCQLZEMBZKV-ZDUSSCGKSA-N 292.386 3.869 0 50 CHAA COCc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1OC 55211471 LPKRRPWLERVZQV-UHFFFAOYSA-N 282.343 3.693 0 50 CHAA CC[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCOC 55403853 BRHQOPVCTKTDOR-GFCCVEGCSA-N 283.799 3.504 0 50 CHAA CN(C)Cc1noc(-c2cccc(Oc3ccccc3)c2)n1 67934088 GEGYHNONJJGFTJ-UHFFFAOYSA-N 295.342 3.591 0 50 CHAA Fc1c(Br)cccc1CNC1CCCC1 85471723 NOGCVTOHKLXGNX-UHFFFAOYSA-N 272.161 3.620 0 50 CHAA CO[C@@H]1CCCN(Cc2cc3ccccc3s2)C1 91772370 RIOOUPNZWBPADQ-CYBMUJFWSA-N 261.390 3.512 0 50 CHAA FC(F)(F)c1cccc(COc2cccnc2)c1 96027758 HLCOAEMCTAJLMQ-UHFFFAOYSA-N 253.223 3.679 0 50 CHAA Clc1cccc2c1OCCC[C@H]2NCc1ccncc1 180991247 XWGPBARQRCOBTR-OAHLLOKOSA-N 288.778 3.739 0 50 CHAA CCC[C@@H](NCCc1ccc2c(c1)CCO2)c1cccnc1 185451817 WRETUORKRRCNOY-GOSISDBHSA-N 296.414 3.690 0 50 CHAA CO[C@@H](c1ccccc1)[C@H](C)NCc1sc(C)nc1C 225621878 OTSZKCCKRPYESI-BLLLJJGKSA-N 290.432 3.626 0 50 CHAA CCC[C@H](C)CC(=O)O[C@@H]1[C@H]2CCCO[C@H]2C1(C)C 241719919 QQTJOSWBPLPJFT-DDHJSBNISA-N 268.397 3.560 0 50 CHAA Cc1ccc2c(c1O)N(C)[C@@H]1c3ccccc3C[C@@H]21 252494050 NJNRMBJEQZJGPR-LSDHHAIUSA-N 251.329 3.531 0 50 CHAA CCOC(=O)Cc1cc(Cl)c(Cl)c(OC(F)F)c1 263625440 ZZKMIROOTKYWQX-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA COCC1(CNC(=O)Nc2cccc(Cl)c2C)CCC1 331834669 FILRGTSRTBFZEY-UHFFFAOYSA-N 296.798 3.587 0 50 CHAA OCCCCCN1C[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1 367252902 PKYVCGZVJVJMNW-RYQLBKOJSA-N 273.420 3.622 0 50 CHAA c1ccc([C@@H]2CCN(Cc3cnc4ccccc4c3)C2)nc1 798964749 MUABLQLHGKQMKC-QGZVFWFLSA-N 289.382 3.619 0 50 CHAA C=CC(=O)Nc1ccc(Sc2nc(C)cs2)cc1 1336677223 TWUPPRCPZAGYHM-UHFFFAOYSA-N 276.386 3.727 0 50 CHAA Cc1nc2c(s1)CCC[C@@H]2NCc1ccsc1 1857722580 YWWUHDSIOWXPBM-NSHDSACASA-N 264.419 3.680 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(O)cc1C 1875245293 TVZNVVACJTUSET-UHFFFAOYSA-N 265.312 3.924 0 50 CHAA Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3 87769 VWSFKHFDPRSPLA-UHFFFAOYSA-N 285.372 3.694 0 50 CHAA OC[C@H]1CCCCN1Cc1ccc(-c2ccccc2)cc1 215235 GLWSECUMLMZXNP-LJQANCHMSA-N 281.399 3.700 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1 369204 VUJUXUVDGRJDLR-IRXDYDNUSA-N 279.339 3.631 0 50 CHAA CCC(=O)Nc1sc(C)c(CC)c1C(=O)OC(C)C 433839 SJSHNKLPJUYIAZ-UHFFFAOYSA-N 283.393 3.533 0 50 CHAA Cc1ccccc1C(=O)NC1C2CC3CC(C2)CC1C3 466632 QOFPAMYNKHVQEU-UHFFFAOYSA-N 269.388 3.550 0 50 CHAA CC(C)[C@@H](NC(=O)c1ccc(F)cc1)c1ccccc1 619863 KOLQVCZHFNHUEM-MRXNPFEDSA-N 271.335 3.953 0 50 CHAA CCCCc1ccc(NC(=S)NCc2cccnc2)cc1 2835488 QKSQBUXERZXLMG-UHFFFAOYSA-N 299.443 3.911 0 50 CHAA Cc1cc(C(=O)N(Cc2ccccc2)c2ccccc2)no1 2872538 AFSLMLMCGBHLRL-UHFFFAOYSA-N 292.338 3.830 0 50 CHAA COc1ccc([C@]2(C)NN=C(c3ccccc3)S2)cc1 2914369 XATCDPFTAYKUSH-MRXNPFEDSA-N 284.384 3.566 0 50 CHAA CCCCCC[C@@H](C)S(=O)(=O)N(C)c1ccccc1 3137101 LZWJSZRQEVHSAB-CQSZACIVSA-N 283.437 3.812 0 50 CHAA CO[C@H]1C=Cc2ccccc2N1C(=O)OCc1ccccc1 3626009 VSUWLJBAVIYETB-KRWDZBQOSA-N 295.338 3.829 0 50 CHAA COc1ccc(CNc2ccc3cn[nH]c3c2)c(OC)c1C 6667622 ZVCJFTGZDLMWSO-UHFFFAOYSA-N 297.358 3.501 0 50 CHAA CCOc1c(CNCc2ccc(C)cc2)cccc1OC 6730660 AEJRAYPLXHCOJG-UHFFFAOYSA-N 285.387 3.692 0 50 CHAA CC(C)C[C@@H](CCC(=O)Nc1ccccc1Cl)C(=O)O 16650442 CVZWUXJULPJJHD-LLVKDONJSA-N 297.782 3.806 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 38145858 QGXBDMJGAMFCBF-PDGLURSASA-N 290.447 3.959 0 50 CHAA Oc1ccccc1Nc1nc(NC2CC2)c2ccccc2n1 41149554 HYZYFCZXBXQZDP-UHFFFAOYSA-N 292.342 3.653 0 50 CHAA N[C@@H](c1ccccc1Cl)[C@@H](N)c1ccccc1Cl 43763977 BMALUZKOHRPBTN-KBPBESRZSA-N 281.186 3.693 0 50 CHAA C[C@@H](c1ccccn1)N(C)Cc1cc2ccccc2n1C 65436232 YSHXHYIUIYENTR-AWEZNQCLSA-N 279.387 3.766 0 50 CHAA CCCc1ccc(-c2nccn2C[C@@H]2CCCOC2)o1 71479463 WQPDGDHQEBINMD-ZDUSSCGKSA-N 274.364 3.522 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 81132361 QGXBDMJGAMFCBF-XHAXUUNYSA-N 290.447 3.959 0 50 CHAA CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 100125124 VOKSWYLNZZRQPF-MDASCCDHSA-N 285.431 3.883 0 50 CHAA in-vitro Cc1ccc(F)cc1CNc1ccc(F)c(C(=O)O)c1 235791882 XTDBIJLIIOLJNO-UHFFFAOYSA-N 277.270 3.584 0 50 CHAA Cc1cccc([C@@H](C)SCCc2cnccn2)c1 601050611 IVTCCVBLUZEKKR-CYBMUJFWSA-N 258.390 3.822 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2c(C)cccc2Cl)cn1 670449811 CTUKGMHMBMYXIQ-LBPRGKRZSA-N 288.778 3.843 0 50 CHAA CC(C)CCNC(=N)NCc1csc2ccccc12 849064469 COGQKMSJSHVQRD-UHFFFAOYSA-N 275.421 3.561 0 50 CHAA CO[C@@H]1CCCN(Cc2ccc(-c3ccco3)cc2)C1 1506411655 SRDLLCQWJDPCHR-MRXNPFEDSA-N 271.360 3.557 0 50 CHAA Oc1cccc2sc(-c3cnn(C(F)F)c3)cc12 1875336600 CJDRKIBVSQKWDA-UHFFFAOYSA-N 266.272 3.866 0 50 CHAA Cc1ccc2oc(C(=O)Nc3onc(C)c3C)c(C)c2c1 2100542652 CINKGASMSRVXRZ-UHFFFAOYSA-N 284.315 3.907 0 50 CHAA Nc1cnccc1-c1cc(Cl)cc2cccnc12 2325855092 HKVUYQVLGMNUAF-UHFFFAOYSA-N 255.708 3.532 0 50 CHAA Cc1cc(C)n(-c2ncnc3sc4c(c23)CC[C@@H](C)C4)n1 87201 UDRRUMXXVNYHDY-SECBINFHSA-N 298.415 3.619 0 50 CHAA C[C@H]1CC[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C1 214854 ZRLLHUDFZDCCPR-BBRMVZONSA-N 278.827 3.651 0 50 CHAA CC1=NC(Nc2nc(C)c3cc(C)ccc3n2)=NC(C)(C)C1 341624 DOMUNJZMUYAJSD-UHFFFAOYSA-N 295.390 3.658 0 50 CHAA Cc1cccc2sc(NC(=O)Cc3cccs3)nc12 367244 PIKRIGKNGYMWDN-UHFFFAOYSA-N 288.397 3.847 0 50 CHAA S=c1[nH]c2ccccc2n1CNc1ccccc1 409858 QDMSKXJPNIGJCJ-UHFFFAOYSA-N 255.346 3.768 0 50 CHAA O=C(O)c1c2c(nc3ccccc13)-c1ccccc1CC2 411613 QWNOQAWEROHNNQ-UHFFFAOYSA-N 275.307 3.699 0 50 CHAA CCOC(=O)c1ccc(NC(=O)c2cc(C)ccc2C)cc1 514766 YXAHQPVEIMROBM-UHFFFAOYSA-N 297.354 3.732 0 50 CHAA CC1(C)C[C@H]([C@H](CC(=O)O)Cc2ccccc2)CCO1 519654 YKPUDDGWRMLKKI-CABCVRRESA-N 276.376 3.525 0 50 CHAA biogenic,in-vitro COC(=O)c1cc(-c2ccc(Br)cc2)cs1 2513566 DNVMJKVPBOOKHZ-UHFFFAOYSA-N 297.173 3.964 0 50 CHAA COc1cccc(OCCCOc2ccc(C)cc2)c1 2904693 AKSANAHMBRFEJN-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA CC(C)OP(=O)(Nc1nc2ccccc2[nH]1)OC(C)C 3832413 XCMOWVUIAICWBD-UHFFFAOYSA-N 297.295 3.933 0 50 CHAA Clc1ccc(CNCc2cccnc2)cc1Cl 4413480 HVVCLQYSDJBBES-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA Cc1cccc(Nc2nc3ccccc3c3nnc(C)n23)c1 4414177 QGJYSEDXAYPQJB-UHFFFAOYSA-N 289.342 3.638 0 50 CHAA Clc1ccccc1/C=C/c1nc(-c2cccnc2)no1 4454634 CIDMAYUPLJVEGS-BQYQJAHWSA-N 283.718 3.955 0 50 CHAA CCc1ccc(C(=O)N2CCCCCCC2)s1 6698350 DSKQSNTWCRNIKD-UHFFFAOYSA-N 251.395 3.717 0 50 CHAA Cc1nc2c(-c3ccccc3)cnn2c(NC(C)C)c1C 10383678 ZYKQHMVUNYUCLK-UHFFFAOYSA-N 280.375 3.833 0 50 CHAA O=C(O)[C@H](Oc1ccc(Cl)cc1)c1ccccc1 11994788 NGUVKIVGNXLBQE-CYBMUJFWSA-N 262.692 3.545 0 50 CHAA in-vitro C[C@H]1CN(Cc2cccc(F)c2F)Cc2ccccc2O1 12280678 WAVLZDAFSJXNNV-LBPRGKRZSA-N 289.325 3.748 0 50 CHAA CC(C)c1ccc(OC(C)(C)C(=O)Nc2ccon2)cc1 12383006 DIPIBGRDOFQPSS-UHFFFAOYSA-N 288.347 3.594 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCCC[C@@H]2C)ccc1Cl 13329805 DRKQTLPCGJNKMP-STQMWFEESA-N 295.810 3.817 0 50 CHAA CN(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1 18174673 IZXQAGBDBCEMGP-UHFFFAOYSA-N 264.712 3.597 0 50 CHAA c1ccc2c(CN3CCN(C4CCCC4)CC3)cccc2c1 19852199 PQZFRXWFWUNLBP-UHFFFAOYSA-N 294.442 3.900 0 50 CHAA Fc1ccccc1CC1CCN(Cc2ccccn2)CC1 20204927 CEULXQISIMMGTL-UHFFFAOYSA-N 284.378 3.675 0 50 CHAA Sc1cc(Br)ccc1Br 20431081 ZUAMDMWZDFEYFG-UHFFFAOYSA-N 267.973 3.500 0 50 CHAA Cc1nc([C@H](C)Nc2ncnc3sccc23)c(C)s1 32541093 KRCFSLDKMTUMEG-ZETCQYMHSA-N 290.417 3.938 0 50 CHAA C[C@@H](CCCC(C)(C)O)NC1CC(c2ccccc2)C1 32558321 FKQHUIPXVRUEGN-OOHWJJMZSA-N 275.436 3.852 0 50 CHAA CC(C)[C@H](C)N(Cc1ccccn1)Cc1ccco1 55403627 PIJRMEXPMFSILN-AWEZNQCLSA-N 258.365 3.721 0 50 CHAA COC(=O)c1cccc(C[C@@H](C)N(C)Cc2ccccc2)c1 96027733 ROVWSYVARIHTJN-OAHLLOKOSA-N 297.398 3.536 0 50 CHAA O=C(O)CC[C@H]1CCCCN1C/C=C/c1ccc(F)cc1 97468434 KSPOVNOTQAPPEY-QDLOVBKTSA-N 291.366 3.558 0 50 CHAA COc1cccc([C@H]2CCCCN2C(=O)c2ccco2)c1 220442136 YTKBOKNYTZZLDV-OAHLLOKOSA-N 285.343 3.656 0 50 CHAA C[C@H]1CCN(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21 237552571 KUMZCBBHRKWOAD-LBPRGKRZSA-N 295.338 3.539 0 50 CHAA O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCCCC[C@H]1c1ccncc1 249322462 RRHJRAJDVDDSET-OWLYRPNTSA-N 298.430 3.962 0 50 CHAA COc1ccc(C)cc1[C@@H]1C[C@H](C(=O)O)C(C)(C)[C@H]1C 252515579 LWFAZDJFNGDVSA-OUCADQQQSA-N 276.376 3.854 0 50 CHAA Cc1cnc([C@H](C)NC(=O)c2ccc(C(C)(C)C)s2)o1 330711608 PWYMKNLALSOUAZ-JTQLQIEISA-N 292.404 3.833 0 50 CHAA CCN(c1cc([C@H]2CCOC2)ncn1)C1CCCCCC1 426489834 AJPNRVQNUDCJLO-AWEZNQCLSA-N 289.423 3.530 0 50 CHAA CCCc1cnc(-c2cccc([C@@H](C)OC)c2)nc1 426596447 HAIOHDMNPXSTHB-GFCCVEGCSA-N 256.349 3.804 0 50 CHAA C[C@H](c1cccc(-c2cnc3cccnn23)c1)N1CCCC1 426668228 FAXBBTSGRGSENZ-CQSZACIVSA-N 292.386 3.553 0 50 CHAA Clc1ccccc1C1(NC2CSCCSC2)CC1 534639433 QDJNGUQOEYVUJJ-UHFFFAOYSA-N 299.892 3.767 0 50 CHAA Cc1cccc(N(C(=O)CC2CCC2)C2CCOCC2)c1 637691004 VNOQHFJZTLPAFH-UHFFFAOYSA-N 287.403 3.697 0 50 CHAA CC(C)(C)C[C@H](NCc1nccs1)c1cccnc1 952979869 DIACCJXMJSFRFJ-ZDUSSCGKSA-N 275.421 3.805 0 50 CHAA O=C1CCc2c(ccc(/C=C/c3ccc(O)cc3)c2F)N1 1875345241 WZVKVXOYRRBVKW-DAFODLJHSA-N 283.302 3.586 0 50 CHAA O=C(Nc1ccc(F)cc1)C1(c2ccccc2)CCOCC1 56323 MPGYHFOUANRRCQ-UHFFFAOYSA-N 299.345 3.513 0 50 CHAA CC(C)(C)c1ccccc1OCC(=O)NCc1ccccc1 133638 DFYJVLRCCLGHIR-UHFFFAOYSA-N 297.398 3.679 0 50 CHAA CCOc1ccc(/C=C/C(=O)Oc2ccc(OC)cc2)cc1 144492 GUVDRWVFEPJWLX-AWNIVKPZSA-N 298.338 3.713 0 50 CHAA O=C(O)CCn1c(-c2ccccc2)cc2ccccc21 312117 CPWLVJORIJEUHI-UHFFFAOYSA-N 265.312 3.783 0 50 CHAA in-vitro C[C@@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1 396500 DRHPHAUNKNPCHN-SNVBAGLBSA-N 252.745 3.604 0 50 CHAA COc1ccccc1NC(=O)Oc1ccccc1Cl 396730 AAMKDKYQBTUWBU-UHFFFAOYSA-N 277.707 3.960 0 50 CHAA COc1ccc(NC(=O)CC2CCCCC2)c(OC)c1 859357 KBLDHCSGWZLLBL-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA CCc1sc(NC(=O)C(C)C)nc1-c1ccccc1 1054279 QSSAZSDIUAOAQG-UHFFFAOYSA-N 274.389 3.967 0 50 CHAA CCOC(=O)[C@@H](CC)Oc1cc(C)ccc1C(C)C 1459360 MTCKXFATSGXQNG-CQSZACIVSA-N 264.365 3.839 0 50 CHAA C1CCN(P(N2CCCCC2)N2CCCCC2)CC1 1653804 GEQBPMNDDHGGPJ-UHFFFAOYSA-N 283.400 3.671 0 50 CHAA COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1 2598090 WGOUYULOZZRTFS-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic,in-vitro Fc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1 2692512 SFXLYSMIOXLDLY-UHFFFAOYSA-N 298.708 3.737 0 50 CHAA Cc1cc2n(n1)[C@H](C(F)F)C[C@H](c1ccccc1)N2 2784444 DXMONELFPBAGKF-NEPJUHHUSA-N 263.291 3.555 0 50 CHAA Cc1sc(-c2ccncc2)nc1OC(=O)c1ccccc1 3116624 DAZQKQSJUMTKGR-UHFFFAOYSA-N 296.351 3.733 0 50 CHAA O=C(O)CS[C@H]1c2ccccc2Oc2ccc(F)cc21 4387689 SQWHWPZXIVFVTL-HNNXBMFYSA-N 290.315 3.839 0 50 CHAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccs1 4653785 RTSSWWOTLDFAHQ-UHFFFAOYSA-N 275.417 3.694 0 50 CHAA C[C@H]1CCCCN1C(=S)Nc1cc(F)cc(F)c1 4741394 QVGMLWOHNQEHOT-VIFPVBQESA-N 270.348 3.536 0 50 CHAA O=C(O)CCCCCCCCCC[C@@H]1CCOC1=O 5185093 IRSRBMWOTPXSHN-CYBMUJFWSA-N 270.369 3.535 0 50 CHAA CSc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1 8673607 WJMOMHOORXKOTC-CQSZACIVSA-N 269.369 3.687 0 50 CHAA C[C@H](c1ccccc1)[C@@H](CC(=O)O)C(=O)Nc1ccccc1 12383790 ZUSGNHXVBOLLKW-CZUORRHYSA-N 297.354 3.520 0 50 CHAA COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1 13456778 GDHNBPHYVRHYCC-SNAWJCMRSA-N 270.328 3.883 0 50 CHAA biogenic,in-vivo CCNC(=O)c1ccccc1-c1cccc2cnccc12 65387484 KDSFYHLEEPSAEM-UHFFFAOYSA-N 276.339 3.652 0 50 CHAA C[C@H](c1cccnc1)N(C)Cc1cnc(CC2CCCC2)[nH]1 97698796 UTSXKAVWQCPJGG-CQSZACIVSA-N 298.434 3.730 0 50 CHAA CCCCS(=O)(=O)N1CCC[C@H]1CC1CCCCC1 170601328 VPLJIQYMHKUQQN-HNNXBMFYSA-N 287.469 3.551 0 50 CHAA CC(C)c1noc(NCc2ccc(OCC3CC3)cc2)n1 191543829 KMINMEWBISZBSW-UHFFFAOYSA-N 287.363 3.594 0 50 CHAA CCOC(=O)Nc1cccc(NC[C@H]2CCC=CO2)c1C 241693907 QISAFXNZCIGYBE-CYBMUJFWSA-N 290.363 3.668 0 50 CHAA Cc1nc(CCN2CCCC[C@H]2c2ccccn2)cs1 244594261 DJKYABVHSLNYFF-INIZCTEOSA-N 287.432 3.616 0 50 CHAA CCOc1ccc(-c2ccccc2OCC(C)C)nn1 426479839 WPLZFHDWNBGLHJ-UHFFFAOYSA-N 272.348 3.577 0 50 CHAA COc1ccc(NC(=O)[C@@]23CC[C@H]4C[C@H](CC2)[C@H]3C4)cc1 824678985 NCCZDYMSSNCHPR-UALQAHIBSA-N 285.387 3.850 0 50 CHAA COCC1(CNCc2ccc(-c3ccccn3)cc2)CCC1 952991734 RZMYCYHGEKAZPL-UHFFFAOYSA-N 296.414 3.655 0 50 CHAA C=CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)OC1(C)C 1875374768 DNUZOGIGMUAPEX-HNNXBMFYSA-N 287.403 3.547 0 50 CHAA Cc1noc2ccnc(-c3cccc(C4(O)CCC4)c3)c12 2325802168 NBAQZZFHLHPNPB-UHFFFAOYSA-N 280.327 3.570 0 50 CHAA Cc1ccc(C)c(NC(=O)/C=C/c2ccccc2)c1 46352 SUUINTFSMKCFPR-ZHACJKMWSA-N 251.329 3.955 0 50 CHAA CCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1 118158 KMDKJFMFOWMLNR-UHFFFAOYSA-N 281.315 3.628 0 50 CHAA CCC(=O)c1ccccc1NC(=O)c1ccccc1 249654 FJVPNVUZMSGKPQ-UHFFFAOYSA-N 253.301 3.532 0 50 CHAA CCOc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1 307058 TURNCZKXQMZLNV-UHFFFAOYSA-N 269.344 3.954 0 50 CHAA CCOC(=O)CSc1cc(C)nc2ccc(C)cc12 451449 YJAUJELHIOXUDS-UHFFFAOYSA-N 275.373 3.507 0 50 CHAA Cc1ccc(CNC(=O)CSc2ccc(C)cc2)cc1 452405 NTVQOOGXNFWQOL-UHFFFAOYSA-N 285.412 3.712 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)Cc1ccccc1 468543 ZXZUDSPUQDSNBK-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA COC(=O)c1cn(CCOc2ccccc2)c2ccccc12 555436 XRLJHAXZJSSBGD-UHFFFAOYSA-N 295.338 3.507 0 50 CHAA CCCCCCOC(=O)Nc1nnc(CCC)s1 2493500 FPYAGVFGESMLIQ-UHFFFAOYSA-N 271.386 3.619 0 50 CHAA C(=C/c1nnc2ccc3ccccc3n12)\c1ccco1 4183419 FYHWIBPSLBSFJA-CSKARUKUSA-N 261.284 3.646 0 50 CHAA Oc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1 4351337 ZGCNQHDVSASYMK-VQHVLOKHSA-N 263.296 3.816 0 50 CHAA Cc1cccc(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)O2)c1 4644510 DLFOGYZCJRVFDL-GDNBJRDFSA-N 297.741 3.993 0 50 CHAA CN(C)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 6699476 SVVDGIBYSQEOCS-UHFFFAOYSA-N 292.741 3.797 0 50 CHAA CCc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 6709286 BISYCFFNPPXUEX-UHFFFAOYSA-N 292.338 3.727 0 50 CHAA Cc1cc(C)cc(OCCCCCCN2CCOCC2)c1 19639829 UXYPKHSWIATAON-UHFFFAOYSA-N 291.435 3.575 0 50 CHAA C[C@@H](CN(CCN(C)C)Cc1ccccc1)c1ccccc1 19849835 DJFLFGGYEOZENV-SFHVURJKSA-N 296.458 3.854 0 50 CHAA Fc1cc(Br)ccc1CNC1CCCC1 36668011 DUAPGRXWOJXAKP-UHFFFAOYSA-N 272.161 3.620 0 50 CHAA c1ccc(-c2nc[nH]c2-c2cccc3nsnc23)cc1 65466239 QKMBEDFRGOURJJ-UHFFFAOYSA-N 278.340 3.748 0 50 CHAA C[C@H]1C[C@@H]1c1ccc(CNc2ccc3c(c2)CCC(=O)N3)o1 122579972 FANOTAWSSKORAT-NHYWBVRUSA-N 296.370 3.900 0 50 CHAA Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)c1cc2ccccc2o1 216407154 MRSDBTYKVSHTGS-GFCCVEGCSA-N 297.358 3.606 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O 253497948 QGXBDMJGAMFCBF-FONIOUKFSA-N 290.447 3.959 0 50 CHAA CN(CC1CCCC1)c1cc(C(F)(F)F)ccn1 301538937 UTRJXDSCJYDIGN-UHFFFAOYSA-N 258.287 3.727 0 50 CHAA c1nc(-c2noc([C@@H]3C[C@@H]3C3CCCCC3)n2)cs1 330321312 FWTOZTJVOFMDAF-GHMZBOCLSA-N 275.377 3.877 0 50 CHAA CSc1ccccc1-c1cccc(C(=O)N(C)C)c1 426431809 KJZLMTUIUNVVOK-UHFFFAOYSA-N 271.385 3.777 0 50 CHAA CC(=O)c1sccc1-c1ccc(CN(C)C)cc1 426640603 ZDDFYAJTFKWSME-UHFFFAOYSA-N 259.374 3.679 0 50 CHAA CNC(=O)c1ccc(OC)c(-c2cc(F)cc(Cl)c2)c1 534661911 CYHRRSQYRPEZFA-UHFFFAOYSA-N 293.725 3.514 0 50 CHAA CC(C)n1cc(NC(=O)C[C@H](C)c2ccccc2)cn1 550445652 FYMAKDQHLLTQEP-ZDUSSCGKSA-N 271.364 3.596 0 50 CHAA CN(Cc1cccc(O)c1Cl)C[C@@H]1CC1(C)C 584898046 UUGRBUUNINZNAG-NSHDSACASA-N 253.773 3.524 0 50 CHAA c1cc(-c2ccc(OC[C@H]3CCCCO3)cc2)sn1 629706631 QNLPDYYWBDTEJN-CQSZACIVSA-N 275.373 3.758 0 50 CHAA COc1cccc(-c2ccc(C(C)(C)O)cc2)c1OC 725264142 LZSKNUZLRJGNSS-UHFFFAOYSA-N 272.344 3.598 0 50 CHAA c1ccc(-c2cccc(OC[C@H]3C[C@@]34CCOC4)c2)nc1 902584874 RLGLUXIOZMEOFV-CRAIPNDOSA-N 281.355 3.554 0 50 CHAA Cc1ccc(NC2(C(=O)N3CC[C@@H]3C)CCCCC2)cc1 1506428960 SBKRABVNZUOPLO-HNNXBMFYSA-N 286.419 3.731 0 50 CHAA Oc1cc(C2CCN(CCC3CCCCC3)CC2)ccn1 1772816328 NQWZKVBHHZMJFF-UHFFFAOYSA-N 288.435 3.937 0 50 CHAA N[C@H]1CC[C@@H](n2ccnc2-c2cc3ccccc3o2)CC1 1875247040 JFEVGVDJUIGJCW-OKILXGFUSA-N 281.359 3.739 0 50 CHAA CC(C)(NC(=O)c1cccc(-c2ccncc2)c1)C1CC1 1875307199 WZEQYGDYBLMMRR-UHFFFAOYSA-N 280.371 3.667 0 50 CHAA c1ccc2c(c1)CCCC[C@@H]2CNC[C@@H]1C[C@@]12CCOC2 2325788792 FIPZQLQXUYADHS-ZIFCJYIRSA-N 285.431 3.513 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1 101659 AXNCKNJBQBJPCR-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CCc1ccc(NC(=O)[C@@H](C)Oc2ccc(OC)cc2)cc1 119593 YLIYEVQJJRNHJP-CYBMUJFWSA-N 299.370 3.664 0 50 CHAA NC(=O)N[C@H](c1ccccc1)c1cccc2ccccc12 437886 VDZHVNYJRHKGQB-QGZVFWFLSA-N 276.339 3.598 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 467636 YWNLOMZLBCZQCV-CHWSQXEVSA-N 295.810 3.817 0 50 CHAA CSc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 571604 JIDBLABNWCATRU-UHFFFAOYSA-N 293.413 3.518 0 50 CHAA C[C@H](O)c1cc2ccc1CCc1ccc(cc1)CC2 1667288 IOOIGEUVTBOKRL-ZDUSSCGKSA-N 252.357 3.624 0 50 CHAA CC(=O)[C@](C)(Cl)Cc1cccc(C(F)(F)F)c1 2147418 XGZAFWAXVGXZIS-LLVKDONJSA-N 264.674 3.834 0 50 CHAA Cc1cccc(CNCCc2c[nH]c3ccccc23)c1 2380283 BJMFBYNATMSQTP-UHFFFAOYSA-N 264.372 3.809 0 50 CHAA biogenic CCCSc1nsc(SCCC)c1C(=O)O 2497459 GAGWJELWTPQHIA-UHFFFAOYSA-N 277.436 3.846 0 50 CHAA CCc1ccc(OCCOc2cccc(OC)c2)cc1 2985023 QMFNSZZWAIZZNO-UHFFFAOYSA-N 272.344 3.715 0 50 CHAA COC1(C)c2ccccc2C(C)(OC)c2ccccc21 4768993 IYZHNUXQEUZCTM-UHFFFAOYSA-N 268.356 3.820 0 50 CHAA O=C(CCc1ccccc1)Nc1ccc2c(c1)CCC2 6344164 UAQUAONKDJWQPI-UHFFFAOYSA-N 265.356 3.747 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Cc2ccccc2F)cc1C 6728693 LKBLHJPWJPKSBQ-AWEZNQCLSA-N 285.362 3.862 0 50 CHAA CCC(=O)Nc1cccc(OC(=O)c2ccccc2C)c1 8723002 OKJDTNVNAVZSJD-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA COc1ccc(Br)cc1-c1csc(C)n1 57593002 JGPKFBMKZGNTKX-UHFFFAOYSA-N 284.178 3.890 0 50 CHAA CC[C@@H](C)c1n[nH]c2c1CN(Cc1ccsc1)CC2 20782892 DELKSZMBVQEQLN-LLVKDONJSA-N 275.421 3.543 0 50 CHAA Cc1cccnc1C[C@@H](C)Nc1nccc(C2CCCC2)n1 71748227 MIZDUAPPJHOXPW-CQSZACIVSA-N 296.418 3.881 0 50 CHAA COc1ccc(C(N)=O)cc1-c1cccc2ccsc12 67935394 ZSZSSIXIPYXTLP-UHFFFAOYSA-N 283.352 3.676 0 50 CHAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 2783609 OTZFRPSVWHWSLY-SCZZXKLOSA-N 287.310 3.913 0 50 CHAA Cc1c(O)ccc2c(=O)c(-c3ccccc3F)coc12 32634063 RKJSARBFSDJOKG-UHFFFAOYSA-N 270.259 3.613 0 50 CHAA CNc1ccc(C(c2ccc(NC)cc2)C(C)(C)O)cc1 71772643 UKUHPCQIWZBVFM-UHFFFAOYSA-N 284.403 3.673 0 50 CHAA Cc1cccc(C(=O)N(C)[C@H](C)c2ccccn2)c1Cl 179014570 MITVRQXQPUZWTD-GFCCVEGCSA-N 288.778 3.877 0 50 CHAA C[C@H](N[C@@H](C)[C@H](O)c1ccccc1)c1cccnc1Cl 290280941 MFSORKBWTZSMRS-HUBLWGQQSA-N 290.794 3.508 0 50 CHAA CN(C)C(=O)c1ccc(-c2cc(F)cc3cccnc23)cc1 426697326 LMQCDGRCWBIUPN-UHFFFAOYSA-N 294.329 3.743 0 50 CHAA O=C(O)c1cccc(-c2cnc3cccc(F)c3c2)c1 1241360109 FPRHMZUIKGOLOS-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA CCCC[C@H](NC(=O)c1cc(C)nc(C)c1)c1cccnc1 534651162 YMBWSYJAUDMDGH-KRWDZBQOSA-N 297.402 3.755 0 50 CHAA Cc1cc(C)c(NC(=O)NC[C@H]2CCCOC2)c(Cl)c1 299774645 HJDMMIGKASLVDR-GFCCVEGCSA-N 296.798 3.505 0 50 CHAA CC[C@@H]1CCCC[C@H]1NC(=O)N(C)CC1CCCC1 170599936 UAPRKBALIAJFSB-HUUCEWRRSA-N 266.429 3.787 0 50 CHAA CCc1ncnc(-c2cc(Cl)ccc2OC)c1F 1245812371 UZNSVINDRGPVKL-UHFFFAOYSA-N 266.703 3.507 0 50 CHAA CCOC(=O)[C@H](C)Sc1cc(C)c2cccc(C)c2n1 11907517 NLSAIKXXIYFTQZ-LBPRGKRZSA-N 289.400 3.895 0 50 CHAA Cc1cccc(CN2CCN(Cc3ccccc3C)CC2)c1 19841257 CEQWMOOKWAGFBY-UHFFFAOYSA-N 294.442 3.621 0 50 CHAA Cc1ccc(O)c(Nc2cc(-c3ccccc3)ncn2)c1 1286901 ATUFIFUBAVBHPM-UHFFFAOYSA-N 277.327 3.901 0 50 CHAA O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1 156746 ATAZLMGGQQLRBC-UHFFFAOYSA-N 257.072 3.952 0 50 CHAA in-vivo ONc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 209718 HVYZDTRJKOVMKA-UHFFFAOYSA-N 281.290 3.751 0 50 CHAA COc1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1 446230 JTDBCQKEGDKXRO-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA Cc1nc2cc(NC(=O)Nc3cccc(F)c3)ccc2n1C 470745 ARVNUBGNNACWMA-UHFFFAOYSA-N 298.321 3.665 0 50 CHAA COc1cccc(C(=O)O)c1OCc1ccc(Cl)cc1 571374 APLFDCGEQNPXDA-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA CSC(=S)c1ccc(C(=S)SC)cc1 1618083 VUEUPCUCWCUHRZ-UHFFFAOYSA-N 258.458 3.764 0 50 CHAA CCc1cccc(NC(=O)OCCOc2ccccc2)c1 2167656 MLUNQHQPNJGESZ-UHFFFAOYSA-N 285.343 3.877 0 50 CHAA Clc1ccc(-c2ccc(CNC[C@H]3CCCO3)o2)cc1 2435244 LGJAXSGTPKDJHN-CQSZACIVSA-N 291.778 3.869 0 50 CHAA Cc1nc2c(N3CCC[C@@H]3c3ccccc3C)ncnc2o1 55369588 JWVXFVGLRGLYLW-CQSZACIVSA-N 294.358 3.576 0 50 CHAA O=C(OC1(Cc2ccc(F)cc2)CC1)[C@H]1CC=CCC1 225608154 UWTWUTQKJIJILF-AWEZNQCLSA-N 274.335 3.800 0 50 CHAA CC(C)NCc1cccc(OCc2ccccc2)c1 10435916 JKRJFQHRCGSPAX-UHFFFAOYSA-N 255.361 3.764 0 50 CHAA Cc1cc(C)nc(NC(=O)Nc2cccc(Cl)c2)c1 8548817 UBJAPAMCZSLQGP-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA Cc1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101704091 OPJVYVKELWZCHS-BFJAYTPKSA-N 257.377 3.550 0 50 CHAA CCCC1(NCc2c[nH]nc2-c2ccc(F)cc2)CC1 55392945 MGRDTIVMCNKHFA-UHFFFAOYSA-N 273.355 3.638 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@]3(CC=CCC3)C2)o1 114434885 UDSCXPIYWJXQLA-MRXNPFEDSA-N 259.349 3.551 0 50 CHAA Oc1ccccc1Nc1ncnc2c1oc1ccccc12 9329259 XXSKYZMQXIABNK-UHFFFAOYSA-N 277.283 3.825 0 50 CHAA aggregator CCCOc1cccc(NC(=O)c2ccccc2F)c1 9780509 NLZGTYRZVYITBB-UHFFFAOYSA-N 273.307 3.867 0 50 CHAA CC(C)c1noc([C@H](C)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)n1 248773595 RJVVOULPYYRBQU-IKOXMDCHSA-N 277.412 3.668 0 50 CHAA CO[C@H](C)c1cccc(-c2ccccc2CCN)c1 67934904 CREAYZSIKKLJCH-CYBMUJFWSA-N 255.361 3.562 0 50 CHAA CSC1(CN2Cc3ccccc3O[C@@H](C)C2)CCC1 430126130 CVYFVMNITMNWRN-ZDUSSCGKSA-N 277.433 3.555 0 50 CHAA CCN(C(=O)c1ccco1)C1C2CC3CC(C2)CC1C3 6701622 XDVDNOUHADKFRG-UHFFFAOYSA-N 273.376 3.566 0 50 CHAA Cc1ccc2nc([C@H]3CCCN3Cc3cccnc3)[nH]c2c1 77505103 VEHYKGKKGLHWFZ-QGZVFWFLSA-N 292.386 3.603 0 50 CHAA Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2ccccc2)c1 95588760 FEQUIPXIENTMJN-GOSISDBHSA-N 295.338 3.746 0 50 CHAA in-vitro CC[C@H]1C=CCN1Cc1cc(CN2CCCCC2)cs1 952872939 SABTUYIVMAORFX-INIZCTEOSA-N 290.476 3.884 0 50 CHAA C=CC(=O)N1CC2(CCCCC2)[C@@H]1c1ccccc1 1356521178 SEZGYOWGSTYWTI-INIZCTEOSA-N 255.361 3.706 0 50 CHAA COCc1cc(-c2ccc(CN(C)C)c(F)c2)cs1 665142900 CSCMQQMWDCMULN-UHFFFAOYSA-N 279.380 3.762 0 50 CHAA Cc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1C 13495740 YEWHXHDEAZGIFX-UHFFFAOYSA-N 296.355 3.730 0 50 CHAA Cc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1 13519604 KRAGQZLIENQQTD-UHFFFAOYSA-N 293.342 3.786 0 50 CHAA Cc1ccc(CN2CCC(Cc3ccccc3F)CC2)cn1 19222288 FKIMMZPIDXYXOX-UHFFFAOYSA-N 298.405 3.984 0 50 CHAA CC[C@H](O)Cn1ccc(-c2cccc(-c3ccoc3)c2)n1 19339989 DAIFWSZJSDHUSR-INIZCTEOSA-N 282.343 3.581 0 50 CHAA COc1cccc(/C=C/C(=O)N2CCC(C)CC2)c1Cl 4542769 XMJNUZQKHKEPLV-VOTSOKGWSA-N 293.794 3.620 0 50 CHAA O=C(Nc1ccnc2ccc(Cl)cc12)c1ccccn1 12324670 ZKONJZDPPRJMKT-UHFFFAOYSA-N 283.718 3.536 0 50 CHAA C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)Nc1ccncc1 266969108 CVMNINRMXOFWTQ-HOCLYGCPSA-N 295.386 3.567 0 50 CHAA Cc1ccc(C)c(CNc2ccc3[nH]ncc3c2)c1 8556794 OBKWFKKNKDNWFT-UHFFFAOYSA-N 251.333 3.792 0 50 CHAA Cc1ccc(NC(=O)CCc2ccccc2)cc1F 28404 ZNVYFQVPIPNWFB-UHFFFAOYSA-N 257.308 3.705 0 50 CHAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(F)cc1 122826 OGOGUOOZRVGONK-INIZCTEOSA-N 284.334 3.802 0 50 CHAA COc1ccc2occ([C@H](O)c3ccccc3)c2c1 196649 HQFREHMRVQXXRY-MRXNPFEDSA-N 254.285 3.523 0 50 CHAA CCOC(=O)c1c(C)sc2c3c([nH]c12)CCCC3 210043 KLIXZTZOHXRKKX-UHFFFAOYSA-N 263.362 3.593 0 50 CHAA CC(=O)c1sc2ccccc2c1OC(=O)c1ccco1 314077 MYLXADGEQWLSJF-UHFFFAOYSA-N 286.308 3.916 0 50 CHAA CC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1 460007 UZVKWVQHDLIPHI-UHFFFAOYSA-N 299.395 3.761 0 50 CHAA Cc1ccc(OCC(=O)c2ccc(F)cc2)cc1C 474534 FUDHXCUZNMHHSA-UHFFFAOYSA-N 258.292 3.704 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1C 1077265 NLQHAMDSFLGUTD-OAHLLOKOSA-N 284.384 3.754 0 50 CHAA O=c1cc(-c2ccccc2)c2cc(Cl)ccc2[nH]1 1089807 IJUHQVBVAUVMEG-UHFFFAOYSA-N 255.704 3.849 0 50 CHAA Cn1c(S)nnc1-c1sc2ccccc2c1Cl 2479913 GIAKLMXLFBCDTC-UHFFFAOYSA-N 281.793 3.639 0 50 CHAA O=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1 2566697 KLURIIXZCMFZTJ-UHFFFAOYSA-N 276.291 3.872 0 50 CHAA CCN(CCC(=O)Nc1ccccc1)Cc1ccccc1 2765059 ZXBLYNZUBWHTKM-UHFFFAOYSA-N 282.387 3.537 0 50 CHAA C[C@@]12CC3CC(NCc4ccccn4)(C1)C[C@](C)(C3)C2 4935087 LUSZWADSAYVKKZ-JGAFYBCUSA-N 270.420 3.920 0 50 CHAA Cc1oc2cc(O)cc(C)c2c(=O)c1Oc1ccccc1 5730269 PZOQUYMOXKTAQH-UHFFFAOYSA-N 282.295 3.908 0 50 CHAA biogenic Cc1ccccc1CC[C@@H]1CCCN(Cc2ncc[nH]2)C1 12316721 QCKDVNJBNBPFOS-INIZCTEOSA-N 283.419 3.563 0 50 CHAA Cc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)nc1 13326135 ZVAKHYITHDMBPJ-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA COc1ccccc1CCNCc1ccc(C)cc1C 16667875 BGCVCHMHWZOGLW-UHFFFAOYSA-N 269.388 3.644 0 50 CHAA CC(C)(C)OC(=O)NC1(c2ccccc2F)CCC1 67802712 SYMTYOONQRANMP-UHFFFAOYSA-N 265.328 3.730 0 50 CHAA in-vitro C[C@H](NC(=O)Nc1ccc(F)cc1F)[C@@H]1C[C@H]2CC[C@H]1C2 101807135 ZKRCVTUYFNGYLD-ZPFDUUQYSA-N 294.345 3.911 0 50 CHAA CCS[C@@H]1CCCCN(C(=O)[C@@H]2CCC[C@H](C)C2)C1 170638590 NDPOELAJJWJQHP-RRFJBIMHSA-N 283.481 3.947 0 50 CHAA O=C(CCC(=O)N1CC2(CCCCC2)C1)c1cccs1 272726755 IZIPYEGXEUACPJ-UHFFFAOYSA-N 291.416 3.504 0 50 CHAA COc1cc(Cl)ccc1-c1nnc2n1CCCCCC2 630950802 FVNCKAPHOKAKSX-UHFFFAOYSA-N 291.782 3.724 0 50 CHAA CCN(CC)CC(=O)Nc1c(C)cc(Cl)cc1Cl 670421061 BMVNNSGGELCSJB-UHFFFAOYSA-N 289.206 3.582 0 50 CHAA CC(C)(C)c1nc2cc(NC[C@@](C)(O)C(F)F)ccc2o1 905303410 JPQWFLUGYXVHBX-OAHLLOKOSA-N 298.333 3.553 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 1848443734 VMYTXBKVYDESSJ-HRVGUFCPSA-N 288.431 3.879 0 50 CHAA CS[C@H](C(=O)N[C@@H]1CCSC(C)(C)C1)C(C)(C)C 1875271842 FADOBKOPDJAOJI-GHMZBOCLSA-N 289.510 3.555 0 50 CHAA Cc1nc(-c2ccc(Br)s2)cs1 158870 XQUWJKXVZUKQGW-UHFFFAOYSA-N 260.181 3.943 0 50 CHAA Cc1cccc(-c2cc(O)cc3sc(=O)oc23)c1 180398 PWAPRARLWYMFLU-UHFFFAOYSA-N 258.298 3.536 0 50 CHAA c1cncc([C@@H]2CCCCN2Cc2ccc3c(c2)OCO3)c1 366816 CMRZIZXFAXBMRS-INIZCTEOSA-N 296.370 3.538 0 50 CHAA biogenic Cc1cccc(C)c1Cn1c(=O)sc2ccccc21 389911 KYJYTZSOWIUVIU-UHFFFAOYSA-N 269.369 3.728 0 50 CHAA COc1ccc(CNc2ccc(Cl)cc2)cc1OC 394984 UUDIOVAKFLQNMI-UHFFFAOYSA-N 277.751 3.969 0 50 CHAA CSc1ccc(NC(=O)n2cnc3ccccc32)cc1 401870 GYSMEJAOZRODEW-UHFFFAOYSA-N 283.356 3.838 0 50 CHAA Cc1ccccc1NC(=O)c1ccc2nc(C)c(C)nc2c1 2880973 GADKGNTVMDDTKG-UHFFFAOYSA-N 291.354 3.807 0 50 CHAA COc1cc(Cl)c(CNCc2ccccc2)cc1OC 2886420 LERGVIDIYHRLIP-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA Cc1cccc(CSCc2ccc(C(=O)O)o2)c1 2944829 QLIIEYRSWGHQBN-UHFFFAOYSA-N 262.330 3.720 0 50 CHAA CCc1cccc(C)c1NC(=O)c1ccc(C(=O)OC)cc1 6152424 VBPHQFYENRHKKZ-UHFFFAOYSA-N 297.354 3.596 0 50 CHAA COc1ccc([C@@H](C)NC(=O)Nc2ccccc2F)cc1 6741523 AWWAQUVRZLURCS-LLVKDONJSA-N 288.322 3.717 0 50 CHAA COc1ccc(CNC[C@@H](C)c2ccccc2)cc1 10475404 DPNBCHNGXQMDIW-CQSZACIVSA-N 255.361 3.589 0 50 CHAA O=C(Cc1ccccc1)c1ccc(-c2cc[nH]n2)cc1 67433985 UETMLGGFHBSFMY-UHFFFAOYSA-N 262.312 3.502 0 50 CHAA CCc1ccc([C@@H]2C[C@H](C)CCN2Cc2cc[nH]c(=N)c2)o1 331935909 QKQOPZDEOYTYFD-CJNGLKHVSA-N 299.418 3.623 0 50 CHAA Cc1ccc(-c2ncco2)cc1NC(=O)NCc1ccco1 372855077 IKXUDOMRIAMBSD-UHFFFAOYSA-N 297.314 3.565 0 50 CHAA COc1cc(-c2cnc(C(C)C)s2)cc(OC)c1OC 96133573 WQSGDJCMQLUQGH-UHFFFAOYSA-N 293.388 3.959 0 50 CHAA CCN(CC)Cc1cc(C)cc(Br)c1 230550866 KEWCXWJWVVBALO-UHFFFAOYSA-N 256.187 3.599 0 50 CHAA CC(C)[C@@H]1N(C(=O)Nc2ccn(C(C)C)n2)CC12CCC2 297003743 FYTIEWWOSXTCIN-AWEZNQCLSA-N 290.411 3.506 0 50 CHAA C[C@@]1(Cc2ccccc2)CCCN1C(=O)Nc1ccncc1 184208301 KENFKTUFMRLPEY-SFHVURJKSA-N 295.386 3.711 0 50 CHAA O=C(OCC1CCC1)c1cccc2cc(O)ccc12 1875344744 LJMGEYRGEAKWMA-UHFFFAOYSA-N 256.301 3.502 0 50 CHAA CC1(C)C[C@@H](O)c2cc(-c3ccc4c[nH]nc4c3)ccc2O1 1875266690 PBOIFFKWQNMGGQ-MRXNPFEDSA-N 294.354 3.824 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ccc(C(N)=O)s2)cc1 1506400821 GVZBFPPNYSDTJD-JTQLQIEISA-N 275.373 3.612 0 50 CHAA Cc1cc(N2C[C@@H]3C[C@]3(C)C2)nc2cc3c(cc12)CCC3 1775981479 VHAMEOUVEYSEBM-HNAYVOBHSA-N 278.399 3.878 0 50 CHAA CC(C)(C)N=c1nc(-c2ccccc2O)[nH]c2ccccc12 5832380 PDOVAUFBKXMFIG-UHFFFAOYSA-N 293.370 3.635 0 50 CHAA C[C@H]1CC2=C(C[C@H]1CN1CCN(C)CC1)C(C)(C)CCC2 19703378 DNZOJJXQVWDKTC-RDJZCZTQSA-N 290.495 3.787 0 50 CHAA biogenic CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1 71 RFRXIWQYSOIBDI-UHFFFAOYSA-N 266.296 3.932 0 50 CHAA biogenic,in-man COc1cc(NC(=O)C2CCCCC2)c2ncccc2c1 51768 KCONULKYTRNOGM-UHFFFAOYSA-N 284.359 3.762 0 50 CHAA CC(C)c1ccccc1OCC(=O)Nc1ccc(F)cc1 133491 BLVZGLUUTRQOIU-UHFFFAOYSA-N 287.334 3.967 0 50 CHAA Cc1c(Br)cc(C(=O)N2CCCC2)c(C)c1C 167615 MAVGPEBWZWIZKQ-UHFFFAOYSA-N 296.208 3.610 0 50 CHAA COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1 236014 DKBGDVKITVBKPN-LBPRGKRZSA-N 270.332 3.578 0 50 CHAA COc1ccc2oc(-c3ccc(C)cc3)cc(=O)c2c1 266006 WZKVIDUMMWJJRD-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 444637 GLFGKZSYNABYPQ-UHFFFAOYSA-N 294.310 3.644 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1 453305 JQKBZECDRHDIIL-UHFFFAOYSA-N 278.311 3.546 0 50 CHAA FC(F)(F)c1ccc(-c2noc(-c3cccnc3)n2)cc1 1432787 XEJQXKPZLXQORW-UHFFFAOYSA-N 291.232 3.817 0 50 CHAA CCOc1cccc(C(=O)NCc2ccccc2Cl)c1 4806757 QDCZHESZAQLQBP-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA CC(C)c1ccc(CNc2nc(-c3ccco3)n[nH]2)cc1 8673766 OJFDGCSHNNXBHE-UHFFFAOYSA-N 282.347 3.800 0 50 CHAA Cc1noc(-c2cccc(NC(=O)c3ccccc3C)c2)n1 33012760 UXVGQXCKKARMBL-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA CCC(CC)C(=O)N1CCC[C@H](Nc2cccc(F)c2)C1 72156978 AWAOSRNXPFNETP-INIZCTEOSA-N 292.398 3.665 0 50 CHAA c1coc(CN2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1 72165706 XWGGGNYLTWZKRT-CQSZACIVSA-N 295.386 3.611 0 50 CHAA Cc1nc(C)c(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)o1 73057445 BMKRIEHGMMMVFA-JKSUJKDBSA-N 298.386 3.748 0 50 CHAA COc1cccc(Oc2ncccc2CN[C@@H](C)C2CC2)c1 177367045 ORJOLNKOJPDUAO-ZDUSSCGKSA-N 298.386 3.771 0 50 CHAA Cc1cnc(CNc2cccc3c2CN([C@H](C)C(C)C)C3)o1 178007328 FJQWHMSMOAXZTR-CQSZACIVSA-N 299.418 3.955 0 50 CHAA O=C(O)c1cc2ccc(F)c(Br)c2s1 221034082 WUIBIZVIHKYKCB-UHFFFAOYSA-N 275.098 3.501 0 50 CHAA CC[C@H]1CCN(CCCc2nc3ccccc3o2)[C@H]1C 252515662 MLEANKHUJMHCKQ-KBPBESRZSA-N 272.392 3.881 0 50 CHAA Cc1cnc(C(C)(C)NC(=O)c2cc[nH]c2C(C)C)s1 287319151 FJAFLZOKORLMCK-UHFFFAOYSA-N 291.420 3.568 0 50 CHAA Fc1ccc([C@@H]2CC[C@H](Nc3nnc(C(F)F)o3)C2)cc1 293092689 OQGXBJSFKSSOLR-KOLCDFICSA-N 297.280 3.895 0 50 CHAA Cc1cnccc1CN1CCCC[C@H]1c1nccs1 295011458 ZHXKVTAZGBGUHQ-AWEZNQCLSA-N 273.405 3.574 0 50 CHAA C[Si](C)(C)CCSCc1ccc(C(=O)O)cc1 725246173 RBINDWILEKTGHL-UHFFFAOYSA-N 268.454 3.956 0 50 CHAA Cn1ncc(C2CC2)c1/C=C/c1ncc(Cl)s1 864087793 YIVOAVLBLIHKOP-SNAWJCMRSA-N 265.769 3.578 0 50 CHAA CCCO[C@@H]1CCCN(c2nccc3ccccc23)C1 1529101683 LOSOOLBWBRLEFX-OAHLLOKOSA-N 270.376 3.630 0 50 CHAA CC(C)(C)n1nccc1-c1ccc(Cl)c(F)c1CO 1875292518 KOMJPEAPUJVRPM-UHFFFAOYSA-N 282.746 3.590 0 50 CHAA CC[S@@](=O)Cc1nc2cc(C(F)(F)F)ccc2s1 2325798856 FMVGPXRTFWCIBY-GOSISDBHSA-N 293.335 3.584 0 50 CHAA Fc1cc2c(c(-c3ccc4n[nH]cc4c3)c1)CCC2 2325855263 PCACDNSXUAPGCI-UHFFFAOYSA-N 252.292 3.858 0 50 CHAA Cc1cccc(NC(=O)COc2c(C)cccc2C)c1 118021 SMSQSVJIYGTAQU-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA O=C1CC[C@H](c2ccccc2)N1C(=O)c1ccc(Cl)cc1 245985 JWYWOZSXXJIVTQ-OAHLLOKOSA-N 299.757 3.844 0 50 CHAA COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O 279646 DISFOFHRXVIELB-UHFFFAOYSA-N 299.370 3.510 0 50 CHAA biogenic COc1ccc(C(=O)Nc2cc(C)ccc2C)c(OC)c1 288828 FFGCLEBAKYAVEC-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA O=C(Nc1cccc(F)c1)[C@@H]1C[C@@H]1c1ccccc1 292213 NQRCLKGRUZQTRB-HUUCEWRRSA-N 255.292 3.568 0 50 CHAA CC(C)Oc1cccc(C(=O)Nc2cccc(F)c2)c1 310644 KCSAFHXGKDTHKV-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA CCCc1ccc(-c2nc(-c3ccncc3)no2)cc1 430459 XGPXMKKBZNPFQA-UHFFFAOYSA-N 265.316 3.751 0 50 CHAA O=C(CSc1ccccc1)Nc1ccccc1F 454418 GGSNUOCLYCAAKJ-UHFFFAOYSA-N 261.321 3.557 0 50 CHAA O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1F 613057 GKIAQBBXJJSRHJ-UHFFFAOYSA-N 299.330 3.597 0 50 CHAA CN(C)c1ccc(NC(=O)CC2CCCCC2)cc1 858554 DFHCAUHBVJASIA-UHFFFAOYSA-N 260.381 3.662 0 50 CHAA Cc1cccn2cc(CNc3cccc(Cl)c3)nc12 1430011 BUHFBQSQFTZQLU-UHFFFAOYSA-N 271.751 3.908 0 50 CHAA O=C(CSc1nc2ccccc2o1)c1cccs1 1465205 KBFIPMTZGCBQME-UHFFFAOYSA-N 275.354 3.864 0 50 CHAA C/C=C/COC(=O)Nc1ccccc1C(F)(F)F 2172973 GNXHGWIDLVDHRO-NSCUHMNNSA-N 259.227 3.830 0 50 CHAA CCCCOc1ccc(-c2nc(-c3ccncc3)no2)cc1 2855137 CKGKXDXZWCITCT-UHFFFAOYSA-N 295.342 3.978 0 50 CHAA CC(=O)c1ccc(OCc2cccc(C)c2)c(F)c1 3884078 DFDNXELRJRJYBA-UHFFFAOYSA-N 258.292 3.916 0 50 CHAA O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCCC1 3908255 PDSOSTLCJMOZQJ-UHFFFAOYSA-N 290.750 3.621 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(C2CC2)on1 3908729 KZLYPLMCYUWBPW-UHFFFAOYSA-N 296.248 3.823 0 50 CHAA COc1ccc(C(=O)c2cccc(Cl)c2)cc1OC 4242415 LJSITUHTWWZKKH-UHFFFAOYSA-N 276.719 3.588 0 50 CHAA O=C(Nc1ccnc2ccccc12)c1c(F)cccc1F 6616386 YWTPVXUDYCGJDI-UHFFFAOYSA-N 284.265 3.765 0 50 CHAA CCc1ccc(NC(=O)NCc2ccc(OC)cc2)cc1 6731709 XPBXHAOSRIBQPD-UHFFFAOYSA-N 284.359 3.579 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2ccccc2C)c1C 12977847 BQDYOVGQSJWZQQ-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA C[C@@H]1CCc2sc(C(=O)Nc3ccncc3)cc2C1 16602243 KZWGOQZSFQVHQL-SNVBAGLBSA-N 272.373 3.520 0 50 CHAA CC1(CCC(=O)Nc2ccnn2C2CCCCC2)CC1 19732752 KLUBEEBWADMPSP-UHFFFAOYSA-N 275.396 3.907 0 50 CHAA Cc1c[nH]c(C(=O)N(C/C=C/c2ccccc2)CC(C)C)n1 63872192 UMUFSWCPMFJGGA-JXMROGBWSA-N 297.402 3.530 0 50 CHAA C1=CCC(n2cnc(-c3ccccc3)c2[C@@H]2CCOC2)C1 65508511 VLTAGKHUCGFMRB-OAHLLOKOSA-N 280.371 3.945 0 50 CHAA CNC(=O)c1cc(/C=C/c2ccccc2)ccc1Cl 67726081 PWCRKIRPGRIFCH-BQYQJAHWSA-N 271.747 3.870 0 50 CHAA FC(F)(F)c1ncc(Cl)cc1Br 85224264 BWXSEIVHZVWQFZ-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA Cc1ccc(NC(=O)OC(C)(C)C)cc1N[C@H]1CCOC1 307660444 UKTHJOFAZOCSJY-ZDUSSCGKSA-N 292.379 3.543 0 50 CHAA Cc1cc([C@H]2CC2(C)C)cc(C)c1N1CCCC1=O 1875304218 DJAMQEWZZWUKRQ-CQSZACIVSA-N 257.377 3.944 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1Cl 137168 GSLAYCGLDVERIV-ZWNOBZJWSA-N 251.757 3.649 0 50 CHAA Cc1c(C(=O)O)sc(=S)n1-c1ccc(Cl)cc1 181111 IAQINBZWTJNCJO-UHFFFAOYSA-N 285.777 3.928 0 50 CHAA CCN(CC)c1ncnc2sc3c(c12)C[C@@H](C)CC3 279769 MENBFONFZIXQBZ-JTQLQIEISA-N 275.421 3.662 0 50 CHAA CCSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 292436 XCFCWHZACBENCR-UHFFFAOYSA-N 296.395 3.806 0 50 CHAA CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 408064 RATLGHAFMOXIFY-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA Nc1nc(Nc2cccc(Cl)c2)nc2ccccc12 572967 LRSLAQAJHFLFCM-UHFFFAOYSA-N 270.723 3.609 0 50 CHAA Cc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1 2848472 KHRVIRHJANEIQZ-UHFFFAOYSA-N 292.791 3.774 0 50 CHAA COc1ccc(C(=O)N[C@H](C)CCCC(C)C)c(OC)c1 2989707 ZQVGEBLOSXHHSH-CYBMUJFWSA-N 293.407 3.648 0 50 CHAA CCC(=O)Nc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 4740581 CVMZEXBYTDLKKR-CYBMUJFWSA-N 296.370 3.526 0 50 CHAA COc1cc2c(cc1OC)CN([C@@H]1CCC[C@H](C)C1)CC2 4989359 ZQIOKZDDGDLJOJ-XJKSGUPXSA-N 289.419 3.641 0 50 CHAA C[C@@H](c1nccs1)N(C)CCc1cc(F)ccc1F 20537230 RVHYVZBLVOCRJA-JTQLQIEISA-N 282.359 3.657 0 50 CHAA COc1ccc(-c2ccoc2)cc1CNC1CCCC1 67723136 FSMAMVDVAVWOSH-UHFFFAOYSA-N 271.360 3.987 0 50 CHAA CN(C)c1ccc(Cl)cc1NC(=O)Cc1cccs1 69247687 RDIWWSORWXJSTN-UHFFFAOYSA-N 294.807 3.649 0 50 CHAA CC(=O)Nc1cc(Cl)ccc1C(=O)c1ccccc1 39397992 ZOOMKNFFJWHKHJ-UHFFFAOYSA-N 273.719 3.529 0 50 CHAA Cc1ccc(C)c([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1 72117535 CVFDVDHHJVVMMF-CQSZACIVSA-N 297.402 3.729 0 50 CHAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(C)c2)no1 43143674 QEBJTNHATNJGTK-MRXNPFEDSA-N 299.374 3.969 0 50 CHAA Fc1cc(-c2cnn3ccccc23)c2ncccc2c1 426563561 WURWSXCFMSKLLA-UHFFFAOYSA-N 263.275 3.689 0 50 CHAA CCc1cccc(C)c1NC(=O)N(C)C[C@@H]1CCCCO1 95520368 ISZGQWMGBQOUQY-HNNXBMFYSA-N 290.407 3.590 0 50 CHAA COC(=O)c1ccc(-c2cc(OC)ccc2Cl)c(F)c1 97757274 PWYODTPRUMPWNU-UHFFFAOYSA-N 294.709 3.941 0 50 CHAA C=CC(=O)NCC(C)(C)c1ccc(Cl)c(Cl)c1 1353215088 SDRJJABTPAQZPL-UHFFFAOYSA-N 272.175 3.573 0 50 CHAA Cc1[nH]nc(NCc2ccc(F)c(C(F)(F)F)c2)c1C 1474271806 ZJHJTGFHOAGHJO-UHFFFAOYSA-N 287.260 3.797 0 50 CHAA Cc1cc(C(=O)CSCc2ccn(C(C)C)n2)c(C)[nH]1 169988402 NXTYCFRFVMRKEP-UHFFFAOYSA-N 291.420 3.525 0 50 CHAA c1nc(NCc2ccc3c(n2)CCCC3)c2ccsc2n1 278282529 PDLJXOLKTPZPCO-UHFFFAOYSA-N 296.399 3.577 0 50 CHAA CCCC[C@H]1C=CCN1Cc1c(OC)cccc1OC 1506416032 SGUPKXUIAGFYHE-AWEZNQCLSA-N 275.392 3.634 0 50 CHAA CCc1nc(C)cc(-c2cnc3cccc(F)c3c2)n1 1875245143 LTKDQEIQZINPFJ-UHFFFAOYSA-N 267.307 3.702 0 50 CHAA CCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 2167238 XLZJSHQKJRPYMH-XFXZXTDPSA-N 279.336 3.662 0 50 CHAA C[C@@]12C[C@H]1CN(c1ccnc3cc(Cl)ccc13)C2 1772806278 BAFWXHPEXYTGSC-BONVTDFDSA-N 258.752 3.734 0 50 CHAA COc1ccc(C)cc1[C@@H](CCO)c1ccccc1 16696724 OCGTUTJXBDQGKL-HNNXBMFYSA-N 256.345 3.518 0 50 CHAA Fc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1 19537808 REKPSISSGGDYBJ-UHFFFAOYSA-N 280.346 3.865 0 50 CHAA COc1ccc(CNc2ccc(F)c(F)c2)cc1OC 4989404 NCBPUEXIYAAYDV-UHFFFAOYSA-N 279.286 3.594 0 50 CHAA Cc1nc(CSc2nnc(-c3ccccc3)o2)cs1 1422652 MTIYAWCMPOPEGV-UHFFFAOYSA-N 289.385 3.794 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)c(C)c1 380191 SSQKLYOJQHOZOO-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CCCc1c(C(=O)OCC)cnn1-c1ccc(Cl)cc1 82125 FHEOHDCVJDCEKF-UHFFFAOYSA-N 292.766 3.655 0 50 CHAA O=C1C[C@@H](c2ccccc2)Sc2ccccc2N1 172431 XIJZRXDBTDOULF-AWEZNQCLSA-N 255.342 3.862 0 50 CHAA Cc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1 184577 WFYYMULUSNOLPK-UHFFFAOYSA-N 295.382 3.682 0 50 CHAA Cc1ccc(NCc2nc(-c3ccccc3)no2)cc1 200210 KIMXFVGWOCGAHE-UHFFFAOYSA-N 265.316 3.657 0 50 CHAA COc1cccc(C(=O)Nc2c(C)cccc2C)c1 311831 SOBAYBSWKAMJAP-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA S=C(Nc1cccc(Cl)c1)NC1CCCCC1 346784 DDSOXQVCKMHZQL-UHFFFAOYSA-N 268.813 3.959 0 50 CHAA Cc1ccc(CNC(=O)c2ccccc2C)c(C)c1 406262 XSNZJWRPUIHZCM-UHFFFAOYSA-N 253.345 3.542 0 50 CHAA C[C@@H](NC(=O)CSc1ccccc1)c1ccccc1 443931 IMKDWHSFLXKZTF-CYBMUJFWSA-N 271.385 3.656 0 50 CHAA Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1ccccc1 1207708 DTCIXXGRNSDXQY-UHFFFAOYSA-N 296.370 3.842 0 50 CHAA CCCCC(=O)Nc1ccc(C)cc1Br 2083611 IXFLCMYEDYOEDS-UHFFFAOYSA-N 270.170 3.886 0 50 CHAA CCCCN(C)C(=O)Nc1ccc(C)c(Cl)c1 2170953 KNUDSWPGDVOETP-UHFFFAOYSA-N 254.761 3.912 0 50 CHAA C=Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 2525272 RHDPTOIUYREFCO-UHFFFAOYSA-N 270.172 3.642 0 50 CHAA in-vitro Cc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1C 2752041 NTUPQDDWHYNTCD-UHFFFAOYSA-N 273.286 3.951 0 50 CHAA COc1ccc(CC[C@@H](C)NCCc2ccccc2)cc1 4989247 MWKXGEKGFMPIAJ-MRXNPFEDSA-N 283.415 3.849 0 50 CHAA O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1ccccc1 6703359 MYJNUUQAJXHHOM-UHFFFAOYSA-N 297.333 3.671 0 50 CHAA CC(=O)Nc1cccc(NC(=O)CCc2ccc(C)cc2)c1 10338455 QPTSOGNDGJWSOH-UHFFFAOYSA-N 296.370 3.525 0 50 CHAA CCOc1ccccc1NC(=O)Cc1cccc(C)c1 13323077 CJYQLUYRPFWKEH-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CC(C)Oc1cccc(C(=O)Nc2ccccc2F)c1 14795862 QFEGPBVUIRNWRG-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA Cc1ccc(Oc2ccc(-c3cc(CO)no3)cc2)cc1 43573887 ZNSTYYBMGQPQJE-UHFFFAOYSA-N 281.311 3.935 0 50 CHAA CC(C)c1nnc2sc([C@H]3CCc4ccccc4C3)nn12 71746358 KEOXAMITMRGFAX-ZDUSSCGKSA-N 298.415 3.582 0 50 CHAA C[C@H](NC(=O)Nc1cccnc1Cl)C1=CCCCC1 96180433 ZXLYRLAOCDVSAS-JTQLQIEISA-N 279.771 3.745 0 50 CHAA Cc1ncsc1-c1nc(CSc2ccccc2)no1 124626101 LBVJBCNFZWGEIF-UHFFFAOYSA-N 289.385 3.794 0 50 CHAA CC[C@@H](NC(=O)CCC(F)(F)F)c1nc(C)c(C)s1 223014030 WXLYNKOIRHTEGG-SECBINFHSA-N 294.342 3.670 0 50 CHAA CCN(CC)c1cc(Br)cc(F)c1F 230539184 IQIXNGPLEXYMQP-UHFFFAOYSA-N 264.113 3.574 0 50 CHAA Clc1ccc(CN2CCCC2)cc1Br 258237816 ZLMXYCIGXWQKOG-UHFFFAOYSA-N 274.589 3.698 0 50 CHAA COc1ccc(C)nc1-c1ccc([C@H](C)OC)cc1 426523335 CIRXRZQQZOAGQT-LBPRGKRZSA-N 257.333 3.773 0 50 CHAA O=C(NCCCc1ccccc1F)c1sccc1Cl 671842340 MJASEDIRKBAYEE-UHFFFAOYSA-N 297.782 3.903 0 50 CHAA CC[C@@H]1C=CCN1Cc1cc(OC)c(SC)cc1OC 1506402158 VAQNLTGMISBKIG-CYBMUJFWSA-N 293.432 3.576 0 50 CHAA CCOC(=O)c1c(C)oc2c(Cl)c(Cl)c(O)cc12 1857533519 PXQOCWDNJPVBSU-UHFFFAOYSA-N 289.114 3.930 0 50 CHAA Oc1cc(Nc2ccc3c(c2)CCC3)c2cccnc2n1 1875324495 AWABSJKIKULXAV-UHFFFAOYSA-N 277.327 3.568 0 50 CHAA c1ccc2nc(Nc3ccc([C@H]4CCOC4)cc3)ncc2c1 2325822724 KWZNXOZFYQDFNK-HNNXBMFYSA-N 291.354 3.877 0 50 CHAA Cc1[nH]c2ccccc2c1C(=O)CSc1ccccn1 205952 IQQRUFNSFFTCHJ-UHFFFAOYSA-N 282.368 3.846 0 50 CHAA c1cncc(-c2noc(CCC3CCCCC3)n2)c1 235542 YWIUUAKVLRLVJY-UHFFFAOYSA-N 257.337 3.645 0 50 CHAA COc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1 274885 JXCZXKMJBLPFEY-UHFFFAOYSA-N 281.359 3.502 0 50 CHAA CCOC(=O)Nc1nc2ccc(Cl)cc2s1 405826 GMSLTXIVBFBHHL-UHFFFAOYSA-N 256.714 3.518 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(F)c1 442277 KFSZDFXYICGGEN-HNNXBMFYSA-N 273.307 3.622 0 50 CHAA C[C@H](Oc1ccccc1F)C(=O)Nc1cccc(Cl)c1 461156 POSKTLZSOHJKHE-JTQLQIEISA-N 293.725 3.885 0 50 CHAA COc1ccc(C(C)(C)C)cc1-c1csc(N)n1 2582666 CKNHHUVYUKAWIX-UHFFFAOYSA-N 262.378 3.698 0 50 CHAA COc1ccc(OC(=O)Nc2cccc(C(C)=O)c2)cc1 1741646 PMYBUPMTXNDXJV-UHFFFAOYSA-N 285.299 3.509 0 50 CHAA CC[C@@H](Oc1cccc(C)c1)C(=O)NC1CCCCC1 6697560 YVHGFACFVBNVMZ-MRXNPFEDSA-N 275.392 3.601 0 50 CHAA CCOC(=O)Nc1c(-c2ccc(C)cc2)nc2ccccn12 170623688 CVJZURLFWUSVHJ-UHFFFAOYSA-N 295.342 3.878 0 50 CHAA CC(C)C(=O)N1CCC[C@H](CCc2ccccc2F)C1 65535658 UKGBFEALNDSWDZ-CQSZACIVSA-N 277.383 3.653 0 50 CHAA Cc1oc(-c2cccc(Cl)c2)nc1Cn1cccn1 67821940 RMRCNCQCZGITTF-UHFFFAOYSA-N 273.723 3.548 0 50 CHAA Cc1cc(NC(=O)N2C[C@H]3CCCC[C@H]3C2)cnc1Cl 119529503 PIXPMXGOVQHSNR-TXEJJXNPSA-N 293.798 3.697 0 50 CHAA C[C@@H](c1ccccn1)N(C)Cc1cccn1-c1nccs1 65507666 GYFGLYOGYTZEOZ-ZDUSSCGKSA-N 298.415 3.522 0 50 CHAA Cc1cc(F)c(Br)c(Br)c1 63339583 OUVLQZBGMBFRSK-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA O=C(Nc1ccccc1)[C@H]1CCOc2ccc(Cl)cc21 368309800 HPAIQAGQAJJIIS-ZDUSSCGKSA-N 287.746 3.845 0 50 CHAA O=C([C@H]1CC12CCCCC2)N1CCc2ccsc2C1 334306081 DFAKWDBAPWLJIT-CYBMUJFWSA-N 275.417 3.603 0 50 CHAA CC[C@@H]1[C@H](O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 239173673 OKNRTYWYWMOJGO-HCXYKTFWSA-N 281.399 3.849 0 50 CHAA C[C@@H]1c2ccsc2CCN1C(=O)[C@H]1C[C@H]1c1ccco1 252498238 ULCFTQGTDPGGAQ-RTXFEEFZSA-N 287.384 3.591 0 50 CHAA Cc1cc2cc(NC(=O)[C@H]3CCCCCN3C)ccc2o1 825151498 GZLWTECISUJBIM-OAHLLOKOSA-N 286.375 3.554 0 50 CHAA C=CC(=O)N(Cc1ccccc1)[C@H]1CCCC12CCOCC2 1875382563 GZZDKFLEDGECQM-KRWDZBQOSA-N 299.414 3.551 0 50 CHAA CC(C)c1ccc2c(c1)[C@H](NC(=O)C(F)F)CCC2 194821319 RBECRXHFBXCIOF-CYBMUJFWSA-N 267.319 3.569 0 50 CHAA c1cc2c(-c3noc(C4CCCCC4)n3)cc[nH]c-2n1 572455543 DZNZJZCRPDSBNQ-UHFFFAOYSA-N 268.320 3.612 0 50 CHAA CCC(CC)n1nccc1NC(=O)c1ccc(C)nc1C 1529151586 KEOUCNMIWFZBNW-UHFFFAOYSA-N 286.379 3.508 0 50 CHAA CN1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12575638 KHRADFFRCSEJCH-GOSISDBHSA-N 279.383 3.878 0 50 CHAA CC[C@@H]1CCc2sc(C(=O)Nc3cccnc3)cc2C1 15435782 VPCIMTKEHJTASC-LLVKDONJSA-N 286.400 3.910 0 50 CHAA Cc1ccc([C@H]2CCCN2C(=O)c2ccco2)cc1 15671002 FDCCWCGAWCBYJS-CQSZACIVSA-N 255.317 3.565 0 50 CHAA Oc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 200788 XEJDRKUOLXUTOC-UHFFFAOYSA-N 281.399 3.847 0 50 CHAA CCc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1 2231354 ZLVPOCYJHQQKHA-UHFFFAOYSA-N 285.387 3.587 0 50 CHAA biogenic CC(C)n1nc(-c2ccco2)cc1NC(=O)[C@H]1CC12CCC2 684096886 TVLXMVXAKZMQPJ-GFCCVEGCSA-N 299.374 3.853 0 50 CHAA CCc1ncnc(-c2ccc3sc(C)nc3c2)c1F 1243935388 LPAADTCGIWWPKN-UHFFFAOYSA-N 273.336 3.763 0 50 CHAA COC(=O)CCCCCCCCCCCC(=O)OC 4528570 WWSBQOYADFGDQE-UHFFFAOYSA-N 272.385 3.624 0 50 CHAA biogenic O=Cc1ccccc1OC(=O)c1cccc2ccccc12 333683 JWOHJVCZUYTSQT-UHFFFAOYSA-N 276.291 3.872 0 50 CHAA Clc1ccc(NCn2nnc3ccccc32)cc1Cl 31908 ZDTOZTJDKRBYLO-UHFFFAOYSA-N 293.157 3.808 0 50 CHAA O=C(CSc1nc2ccccc2[nH]1)c1cccs1 53450 HWDJEXQWGYZWTD-UHFFFAOYSA-N 274.370 3.599 0 50 CHAA COc1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1 190891 UECHPNJSABSJNB-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc21 312766 UFZJOHQJODZTJK-UHFFFAOYSA-N 272.735 3.935 0 50 CHAA CNc1ccccc1C(=O)OCc1c(F)cccc1Cl 616043 JCIPMUHKMBPSES-UHFFFAOYSA-N 293.725 3.878 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)c1 2882192 IZGXZYOIZJZJKC-CQSZACIVSA-N 297.354 3.604 0 50 CHAA COc1ccc(OCCCOc2cccc(C)c2)cc1 2904105 FIHQKSBAKNETFJ-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA O=C(CCCc1ccccc1)NCCc1ccc(F)cc1 2989963 YMGSNZBZUKXWLX-UHFFFAOYSA-N 285.362 3.507 0 50 CHAA biogenic O=C(CCCc1ccccc1)Nc1cc(F)cc(F)c1 4814529 APXNJCCYOMAOIG-UHFFFAOYSA-N 275.298 3.926 0 50 CHAA O=C(Nc1nncs1)c1cccc(Oc2ccccc2)c1 6741932 FELWNNHODJPXRJ-UHFFFAOYSA-N 297.339 3.583 0 50 CHAA Cc1ccc2nc(-c3ccccc3Cn3cccn3)[nH]c2c1 55133639 ABWXWXOYJRHUSE-UHFFFAOYSA-N 288.354 3.783 0 50 CHAA CCc1ccc2nc(-c3ccc(N)cc3)cc(C(=O)O)c2c1 20213271 NGGUHLACAQIMPO-UHFFFAOYSA-N 292.338 3.745 0 50 CHAA CC(C)(C)NC(=O)CCc1cccc2ccccc12 67338844 CRZMQVIDQAWYAZ-UHFFFAOYSA-N 255.361 3.687 0 50 CHAA CC(C)C[C@H]1CCCC[C@H]1OC(=O)CN1CCCCC1 171875 SIXWBKPDADVZKS-HZPDHXFCSA-N 281.440 3.620 0 50 CHAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](c1ccccc1)N2 2784442 DXMONELFPBAGKF-VXGBXAGGSA-N 263.291 3.555 0 50 CHAA Cc1ccc2[nH]c(Cn3ccnc3[C@H]3CC=CCC3)nc2c1 72149261 WIQLNJPXNFVIOU-AWEZNQCLSA-N 292.386 3.940 0 50 CHAA Cc1nccc(Nc2cccc(OCc3ccccn3)c2)n1 361163104 WWPMXWBSRFLDNT-UHFFFAOYSA-N 292.342 3.503 0 50 CHAA Cc1cc([C@H](C)Nc2cccc(N3CCCCC3=O)c2)no1 290648272 JWRAMJYKSQCQPJ-ZDUSSCGKSA-N 299.374 3.673 0 50 CHAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253497590 QGXBDMJGAMFCBF-HBXFBLLUSA-N 290.447 3.959 0 50 CHAA in-vitro CC(C)c1cc(CN2CCCC[C@@H]2c2ccccn2)on1 252489984 KGTWGLJUTONGEU-QGZVFWFLSA-N 285.391 3.920 0 50 CHAA CCC[C@]12CC[C@@H]3c4ccc(O)cc4CCN3[C@H]1CCC2=O 261361525 KKAVQDMECOIUDA-AOIWGVFYSA-N 299.414 3.603 0 50 CHAA CCCSCCNC(=O)N(Cc1ccsc1)C1CC1 534636274 DXAHXJGKKQIZDU-UHFFFAOYSA-N 298.477 3.565 0 50 CHAA CCc1ccc(CN(C)CCCn2cccc2)cc1 1529104533 QCOVPLUJLCYRRL-UHFFFAOYSA-N 256.393 3.573 0 50 CHAA Cc1nc(-c2ccccc2)cc(N2CCCCCC2)n1 12016455 HQJHQGMMCORQKS-UHFFFAOYSA-N 267.376 3.832 0 50 CHAA c1ccc(CC[C@H]2CCCCN2CCc2cccnc2)nc1 19792892 HPMJVMQYNPPQCS-LJQANCHMSA-N 295.430 3.506 0 50 CHAA Cc1cc(C)c(C)c(OCCNCc2ccccc2)c1 2824070 PODKYEDAHNPAGP-UHFFFAOYSA-N 269.388 3.780 0 50 CHAA FC(F)(F)c1cccc(OCCNC2CCCC2)c1 2845352 ADWZONITEMSFTD-UHFFFAOYSA-N 273.298 3.616 0 50 CHAA Brc1ccc2[nH]c3c(c2c1)CCCC3 61876 SGYJGCFMAGWFCF-UHFFFAOYSA-N 250.139 3.809 0 50 CHAA biogenic COc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1OC 129708 JBDFIXOYJRGVKH-UHFFFAOYSA-N 286.327 3.540 0 50 CHAA Cc1ccc2c(=O)c(C(=O)c3ccccc3Cl)coc2c1 187407 BQNPTQYYUHKFLX-UHFFFAOYSA-N 298.725 3.986 0 50 CHAA O=C(Sc1ccccc1)c1cc2ccccc2oc1=O 225811 VEXYBAXFDFHKBE-UHFFFAOYSA-N 282.320 3.726 0 50 CHAA biogenic Cc1cc(C)c(C(=O)c2ccc(C(=O)N(C)C)cc2)c(C)c1 296468 PBQNQTAIQVWPBA-UHFFFAOYSA-N 295.382 3.545 0 50 CHAA COc1cc(Cl)c(C)cc1NC(=O)Cc1cccs1 312128 QEQXJMLNYQDUTE-UHFFFAOYSA-N 295.791 3.900 0 50 CHAA O=C(CCSc1ccc(Cl)cc1)Nc1cccnc1 454271 BFZAEWVSGOTSFL-UHFFFAOYSA-N 292.791 3.856 0 50 CHAA Cc1ccccc1NC(=S)NCc1ccc(F)cc1 458801 SGDOSGDHCMHEBG-UHFFFAOYSA-N 274.364 3.621 0 50 CHAA COc1cccc(C(=O)O)c1OCc1ccccc1Cl 499015 MMALTUQSQKWTQA-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA CCCCN(Cc1ccccc1)C(=O)NC(C)(C)C 1740159 DWEWAYSPPVJBNE-UHFFFAOYSA-N 262.397 3.797 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1 2749282 FBGJJXPVBBXMAE-UHFFFAOYSA-N 298.264 3.817 0 50 CHAA Cc1cc(OCCNC(C)(C)C)cc(C)c1Cl 2933310 PRZHPHWMFWGDOF-UHFFFAOYSA-N 255.789 3.724 0 50 CHAA CCc1cc(C(=O)N[C@@H](C)c2ccc(OC)cc2)cs1 6731134 OURJZIXCXJISFU-NSHDSACASA-N 289.400 3.810 0 50 CHAA CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)cc2C)cc1 6741383 CGVTZQCRQMMBSH-UHFFFAOYSA-N 297.358 3.906 0 50 CHAA O=C(Nc1cccc(F)c1)c1ccc(CN2CCCC2)cc1 10337972 QOHBBKUYTNTYGF-UHFFFAOYSA-N 298.361 3.674 0 50 CHAA O=C1Nc2ccccc2/C1=C/NC1CCCCCCC1 8573012 YPOPPYCMXLXRSU-QINSGFPZSA-N 270.376 3.682 0 50 CHAA CCCOc1cccc(NC(=O)OC(C)(C)C)c1 9780446 QLQOGSRXXOGYFT-UHFFFAOYSA-N 251.326 3.822 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)Nc1ccncc1 229806550 KNZZOKKKYNSMSB-YUELXQCFSA-N 275.396 3.664 0 50 CHAA O=C(NC1CC1)c1ccc(-c2ccccc2Cl)s1 36354983 OJVCPERBYQNNKX-UHFFFAOYSA-N 277.776 3.961 0 50 CHAA CCc1cn[nH]c1[C@H]1CCCN(C[C@@H]2CC=CCC2)C1 215924191 VKIFRHJNCNERMG-ZBFHGGJFSA-N 273.424 3.508 0 50 CHAA CC1=CC[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2C1 71575758 NCTLCZPYQALLLI-ZBFHGGJFSA-N 294.398 3.525 0 50 CHAA CSCCCN1CCC[C@H](c2ccccc2C)C1 216266344 COSBESRJNCUORV-HNNXBMFYSA-N 263.450 3.928 0 50 CHAA CC(C)Nc1cccc(F)c1NCc1ccc(CO)cc1 241316898 LVWSUJDMDFIBHM-UHFFFAOYSA-N 288.366 3.750 0 50 CHAA Cc1cnc(CNc2ccccc2OCC(F)(F)F)o1 175583519 XMFHYLWYUCPBNZ-UHFFFAOYSA-N 286.253 3.536 0 50 CHAA COc1ccc2[nH]cc(-c3nc4ccccc4o3)c2c1 670425339 NRCQXPXSGKRLQV-UHFFFAOYSA-N 264.284 3.985 0 50 CHAA O=C(c1cocn1)N1CCCCC[C@@H]1/C=C/c1ccccc1 267914048 CUKKZAMYHQRCSD-SIFUEBAJSA-N 296.370 3.773 0 50 CHAA O=C(Nc1ccc(C2CC2)cn1)N1CC[C@@H](c2ccco2)C1 864254595 SVMOGBYWAFWRGO-CQSZACIVSA-N 297.358 3.573 0 50 CHAA C=CC(=O)N[C@@H](C)c1ccc(Oc2ccccc2)c(F)c1 1336706374 RJANZPNDTHYCSE-LBPRGKRZSA-N 285.318 3.981 0 50 CHAA Cc1sc2[nH]c(S[C@@H]3C=CCCC3)nc(=O)c2c1C 5093156 VGBGJTVOTGMWJU-SNVBAGLBSA-N 292.429 3.802 0 50 CHAA Cc1ccc([C@@H]2CCCN2C(=O)c2ccco2)cc1 15671001 FDCCWCGAWCBYJS-AWEZNQCLSA-N 255.317 3.565 0 50 CHAA Cc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1 16604763 HJCMDHCSEZXKDC-UHFFFAOYSA-N 272.373 3.775 0 50 CHAA O=Cc1ccc(OCc2ccc(F)cc2Cl)cc1 2558329 WJGSTVGBZKTFMP-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro Fc1ccc2[nH]c(-c3nc(CC4CC4)no3)c(Cl)c2c1 355971145 FEEHUQSWBRTCPF-UHFFFAOYSA-N 291.713 3.963 0 50 CHAA c1cc(-c2ccc(-c3ncc[nH]3)cc2)c2cn[nH]c2c1 1240314407 PIOPNTGFJNXPIQ-UHFFFAOYSA-N 260.300 3.620 0 50 CHAA CC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C 41739 VCZCNKURKQUDGC-UHFFFAOYSA-N 285.734 3.561 0 50 CHAA CC1CCN(C(=O)CSc2ccc(Cl)cc2)CC1 309279 IUHQPVKTQHJMCW-UHFFFAOYSA-N 283.824 3.691 0 50 CHAA Cc1ccc(C(=O)COc2ccc(Cl)cc2)cc1 316808 SPSYWSHMNXKMQR-UHFFFAOYSA-N 260.720 3.910 0 50 CHAA Oc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1 1286890 LZBBIMKKPREFHH-UHFFFAOYSA-N 263.300 3.593 0 50 CHAA O=c1c(O)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12 1461292 LUKGIYFYRBSJDU-UHFFFAOYSA-N 290.677 3.958 0 50 CHAA biogenic,in-vitro COc1ccccc1CNC(=O)C12CC3CC(CC(C3)C1)C2 4412664 GHPDNRNYHCUSCJ-UHFFFAOYSA-N 299.414 3.528 0 50 CHAA CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 5380303 VBPRKHSJMFIBIX-UHFFFAOYSA-N 265.662 3.953 0 50 CHAA CC(=O)c1cccc(NC(=O)c2csc(C)c2C)c1 6255134 VQYDUJNJCRFCDP-UHFFFAOYSA-N 273.357 3.820 0 50 CHAA CC(C)CCCN1CC[C@H](NC2CCCCC2)CCC1=O 12218279 LFIGHUNRYNUIHJ-QGZVFWFLSA-N 294.483 3.726 0 50 CHAA CC(C)n1c([C@@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 12383154 QXGASBQYILJWBX-CYBMUJFWSA-N 299.418 3.732 0 50 CHAA C[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3F)CC2)C1 19842429 YQJPGSDHPPYAJK-DOTOQJQBSA-N 290.426 3.522 0 50 CHAA Fc1ccccc1-c1nc(Br)cs1 44119815 GBLBACRYQORPJS-UHFFFAOYSA-N 258.115 3.712 0 50 CHAA C[C@@H](Oc1ccccc1)c1nc(-c2ccccc2)n[nH]1 63847662 ODQTXTJVMAFMQW-GFCCVEGCSA-N 265.316 3.612 0 50 CHAA NCCOCc1ccc(-c2ccc(F)cc2Cl)cc1 67895002 XONHFLWFQLQQKA-UHFFFAOYSA-N 279.742 3.621 0 50 CHAA Cc1ccc2[nH]c(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c(C)c2c1 91706877 FVGHOIFJFPFTBT-GASCZTMLSA-N 294.398 3.823 0 50 CHAA Fc1ccc(Br)cc1CC(F)(F)F 96102485 BGLWAVHDOTYLCQ-UHFFFAOYSA-N 257.024 3.693 0 50 CHAA in-vitro C[C@H](Nc1nccc(-c2ccccn2)n1)C1=CCCCC1 97674049 HYYABDIISPGJLJ-ZDUSSCGKSA-N 280.375 3.839 0 50 CHAA CCOc1ccccc1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101710304 MQGJHHCSHAIAKK-ORIJERBGSA-N 287.403 3.640 0 50 CHAA COc1ccccc1-c1nnc(SC[Si](C)(C)C)o1 170621455 SDOSAFYKPFMEPY-UHFFFAOYSA-N 294.452 3.715 0 50 CHAA Cc1nc(CC[C@H]2COc3ccccc3O2)cc(C(C)C)n1 223281507 NQDYNTFUPWVSFJ-HNNXBMFYSA-N 298.386 3.681 0 50 CHAA Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c(C)c1 244601917 DUIWOWWTTVTZGJ-RFBLXINOSA-N 269.388 3.842 0 50 CHAA C[C@]12[C@H]3[C@@H]4[C@@H]5CC[C@@H]4[C@@]14OC[C@@]41[C@H]5[C@@H]3[C@@H]3[C@H]2[C@@H]2CCC[C@@H]2[C@H]31 253596059 MQVLKYFHCBNAPZ-DHHQEICISA-N 294.438 3.586 0 50 CHAA CCCc1nc(-c2noc(CCc3cccs3)n2)co1 289079334 JHOQUSUNXBSEPB-UHFFFAOYSA-N 289.360 3.524 0 50 CHAA COc1cc(C)c(-c2ccc(OC(C)C)nn2)c(C)c1 426597435 SJIHKSDXQBTZML-UHFFFAOYSA-N 272.348 3.556 0 50 CHAA Cc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1 431912115 HRMVSWJGMIPHCJ-UHFFFAOYSA-N 298.386 3.705 0 50 CHAA O=C(c1cc2ccncc2s1)N1CC2(CCC2)[C@@H]1C1CC1 451872235 XEHFEWFGEPUILN-HNNXBMFYSA-N 298.411 3.701 0 50 CHAA C[C@H]1CCCC[C@]1(C)NC(=O)c1ccc2c(c1O)CCC2 1875357373 DVKLJKFMQXAPTG-SGTLLEGYSA-N 287.403 3.580 0 50 CHAA CCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1 105490 MKCCDWCVSBFUOR-UHFFFAOYSA-N 260.720 3.970 0 50 CHAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(F)cc1 364945 CIPSMEPADRZIDW-GFCCVEGCSA-N 273.307 3.540 0 50 CHAA Cc1ccc(C)n1CC(=O)Nc1cccc(C(F)(F)F)c1 529310 QNDWXPPYGQFQEP-UHFFFAOYSA-N 296.292 3.762 0 50 CHAA Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)o1 1218472 UZZYUFMBHKAJKH-UHFFFAOYSA-N 283.371 3.683 0 50 CHAA C[C@H](c1cccnc1)N(C)C(=O)c1cccc2ncsc12 2356139294 VVDYKSFOKIRHLN-LLVKDONJSA-N 297.383 3.525 0 50 CHAA O[C@]12CCCC[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)NCC2 2472558 SSBAEOONJVCWQK-KFWWJZLASA-N 299.336 3.661 0 50 CHAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCCC1 3607471 WBUNHEJKJDADFJ-LLVKDONJSA-N 281.783 3.556 0 50 CHAA Cc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1 4385769 QZFMSJABJRGZAY-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA COCCN(CC[C@@H](C)SC)Cc1sccc1C 63833370 SYNURGAOHVCHBU-CYBMUJFWSA-N 287.494 3.647 0 50 CHAA CCOC(=O)CSc1cc(Cl)ccc1Cl 20302526 ZNXDMDGBTBTRKQ-UHFFFAOYSA-N 265.161 3.649 0 50 CHAA CCCOc1ccc(Br)c(F)c1F 21985193 ZGLBIKQCLBTQFQ-UHFFFAOYSA-N 251.070 3.516 0 50 CHAA C[C@@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C)(C)C1 393813 WSSJONWNBBTCMG-VXGBXAGGSA-N 262.349 3.764 0 50 CHAA biogenic,in-man CC(=O)[C@H](C)Oc1ccc(-c2ccccc2)c(F)c1 1392775 NINVBXFSKFFZCK-LBPRGKRZSA-N 258.292 3.849 0 50 CHAA O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1 8773019 XKOIGPNWWVCRSB-KHPPLWFESA-N 286.762 3.810 0 50 CHAA Cc1cc(C)nc(Cn2ccnc2-c2cccc(Cl)c2)n1 71748607 FWLFJHNDZGBKRG-UHFFFAOYSA-N 298.777 3.659 0 50 CHAA CC(C)(C)OC(=O)N1CCC(Sc2ccncc2)CC1 40442681 DBHNVBJYBWAHGX-UHFFFAOYSA-N 294.420 3.573 0 50 CHAA Nc1cccc(C(=O)N2CCC[C@@H]2CCc2ccccc2)c1 178405002 XWYOJPGOBDIBLL-GOSISDBHSA-N 294.398 3.506 0 50 CHAA CO[C@H](C)c1cccc(-c2ccc(C(=O)NC3CC3)cc2)c1 96179635 XVNFTPOKOAUIJU-CYBMUJFWSA-N 295.382 3.953 0 50 CHAA CCN(CCOC)Cc1cnc(-c2ccccc2C)s1 299781198 FCMRZASICOFFNP-UHFFFAOYSA-N 290.432 3.587 0 50 CHAA Fc1cccc([C@@H]2CC[C@@H](NC3C[C@@H]4CC[C@H](C3)O4)C2)c1 1875334227 FYCPCFWRRYJOQF-CGCLCEIZSA-N 289.394 3.761 0 50 CHAA Cc1ccoc1C(=O)Nc1ccccc1CN1CCCCC1 885939074 QMIIIDYZQUSZRD-UHFFFAOYSA-N 298.386 3.826 0 50 CHAA CC(C)[C@@H](C)NC(=O)c1cc(Cl)c2ccccc2n1 109595649 NWVVWVIKGYRUOM-SNVBAGLBSA-N 276.767 3.663 0 50 CHAA C1CC(=C2CCC(N[C@H]3CCO[C@@H](C4CC4)C3)CC2)C1 585117462 FAXDRBYMVCHQGI-ZWKOTPCHSA-N 275.436 3.957 0 50 CHAA CC(C)(C)OC(=O)N1CCc2c(Br)cccc21 26894148 DUZIJTYKDFFQDJ-UHFFFAOYSA-N 298.180 3.747 0 50 CHAA in-vitro CC(=O)c1cccc(NC(=O)c2ccc(C)s2)c1 5678075 DYIAHPIIHWOZSD-UHFFFAOYSA-N 259.330 3.511 0 50 CHAA C[C@@]12CC3CC(C(=O)NCc4cccnc4)(C1)C[C@](C)(C3)C2 13119514 BMOXTRDXGVCHJL-AFGAAMFOSA-N 298.430 3.694 0 50 CHAA CC[C@H](C(=O)Nc1cncnc1C)c1cccc(Cl)c1 2325767770 XUFYDNFZICCLDC-ZDUSSCGKSA-N 289.766 3.571 0 50 CHAA COc1ccc([C@@H](C)N[C@H]2CCc3c(F)cccc32)cn1 2325783510 BVYKSSCZLNUVSG-BZNIZROVSA-N 286.350 3.567 0 50 CHAA CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 46830 DDLYRCPPTSQMIH-CQSZACIVSA-N 283.327 3.548 0 50 CHAA COc1ccccc1NC(=O)CCCc1ccccc1 50260 RZDWLKGEUMPDBW-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2 202018 RJEYLKMGHWEFMQ-UHFFFAOYSA-N 258.390 3.636 0 50 CHAA O=C1Cc2ccccc2[C@H](c2c(Cl)cccc2Cl)N1 244848 KCWJDWZENDHVPT-OAHLLOKOSA-N 292.165 3.755 0 50 CHAA CC1(c2ccccc2NC(=O)c2ccccc2)CC1 285687 QQXVEUYIRASMII-UHFFFAOYSA-N 251.329 3.990 0 50 CHAA O=C(NCc1ccco1)Nc1cccc(Cl)c1Cl 396275 DBCGATRGFJAYNS-UHFFFAOYSA-N 285.130 3.908 0 50 CHAA CC(=O)Oc1ccc2occ(C(=O)c3ccccc3)c2c1 448375 PQRYSZJYVASVHX-UHFFFAOYSA-N 280.279 3.589 0 50 CHAA CCOc1cc(C(=O)Nc2ccccc2CC)ccc1OC 620024 LFJJEEUTPJGWQY-UHFFFAOYSA-N 299.370 3.909 0 50 CHAA CC(=O)Nc1ncc(Cc2cccc3ccccc23)s1 869002 CLIWYXNXHLDFOA-UHFFFAOYSA-N 282.368 3.846 0 50 CHAA CCC1=C[C@@](C)(CC)N2C(=O)C(=O)c3cc(C)cc1c32 2212002 OBDZIFLHJDWJRF-QGZVFWFLSA-N 269.344 3.500 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)Nc2cccc(C)n2)cc1 2880782 NCOQPCWESVJBIR-CYBMUJFWSA-N 286.400 3.818 0 50 CHAA Cc1cc(Cl)ccc1OCCCCN1CCCC1 2933091 VTYIVXNWHNONND-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA Cc1ccc(C(=O)c2cccc(Br)c2)cc1 4241920 DMRAJWNBIABFSO-UHFFFAOYSA-N 275.145 3.989 0 50 CHAA in-vitro O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 4776651 LFXYMRKZPHZNGU-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)OCC2 4788533 ASCKBZIIPAEFJW-QGZVFWFLSA-N 288.318 3.505 0 50 CHAA O=C(N[C@H](Cc1ccccc1)C(F)(F)F)c1ccccc1 6344335 OMMYNTCMVSHGPD-CQSZACIVSA-N 293.288 3.590 0 50 CHAA O=C(Nc1cccc(F)c1)Nc1ccc(F)c(F)c1 6699931 HOLWDNIWXXHNPO-UHFFFAOYSA-N 266.222 3.748 0 50 CHAA C[C@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCC1 12380585 LYXNDFKHYIQYAC-ZDUSSCGKSA-N 283.371 3.666 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc(Cl)cc2)C1 16247048 NTXRYRBIMQWPOT-CZXYNIEVSA-N 277.795 3.858 0 50 CHAA O=C(Nc1ccncc1)c1cc2c(s1)CCCCC2 16580011 CSWMCUBGPYYGTD-UHFFFAOYSA-N 272.373 3.664 0 50 CHAA Cc1ccc(OCC(=O)Nc2c(F)cccc2F)c(C)c1 45966089 UWQSAILWVQFPMT-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA CCC[C@@H](NC(=O)c1cccc(N)c1)c1cccs1 49540610 SDQIOBFMBDSJCO-CYBMUJFWSA-N 274.389 3.602 0 50 CHAA Clc1c(Br)cccc1Br 49582103 IRPWVEBIMPXCAZ-UHFFFAOYSA-N 270.351 3.865 0 50 CHAA in-vitro CC(=O)Nc1cccc(-c2ccc(Cn3ccnc3)cc2)c1 65452137 CWWHEDBJIANMIT-UHFFFAOYSA-N 291.354 3.557 0 50 CHAA CCOc1cc(-c2ncc[nH]2)c(Cl)cc1OC(C)C 67788860 KNRRIYJXSIQGDX-UHFFFAOYSA-N 280.755 3.916 0 50 CHAA COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1 72128444 PLPOVWGNVWWEHJ-UHFFFAOYSA-N 295.342 3.562 0 50 CHAA CCOC(=O)C[C@@H](C)c1ccccc1C(F)(F)F 79064265 OTKLBXAJIGOZDI-SECBINFHSA-N 260.255 3.762 0 50 CHAA Cc1ocnc1C(=O)N(CC1CCCCC1)c1ccccn1 157578888 CZFOYDJTPPCZNY-UHFFFAOYSA-N 299.374 3.605 0 50 CHAA CC[C@](C)(NCc1cc(F)cc(F)c1)c1nccs1 162838228 DNKZTGXNJUQDEK-AWEZNQCLSA-N 282.359 3.836 0 50 CHAA C[C@@H](c1cccnc1)N(C)Cc1cnc(C2CCC2)s1 170594872 XKSNJDRGTFXJID-LBPRGKRZSA-N 287.432 3.999 0 50 CHAA CC(C)(O)c1ccc(CN[C@H]2CCCc3occc32)cc1 193305063 KBNFAQQVJJKJDE-INIZCTEOSA-N 285.387 3.674 0 50 CHAA CCc1ccc(C(=O)N2CCC[C@H]2c2ccccc2OC)[nH]1 221277464 WXNBCKDPJYKMSO-INIZCTEOSA-N 298.386 3.563 0 50 CHAA C[C@@H]1CCC[C@@H](C(=O)N2CCC[C@@H](c3nccs3)C2)C1 229755879 JUPZNAGDFANJDL-MGPQQGTHSA-N 292.448 3.675 0 50 CHAA CC(C)c1cc(CN2CCCC[C@H]2c2ccccn2)no1 243885773 ACENBKZJMDZQQY-INIZCTEOSA-N 285.391 3.920 0 50 CHAA COC1[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12 247986971 ZKULZUFLJQGWTA-UYLCUJDWSA-N 252.357 3.724 0 50 CHAA FC(F)(F)c1ccccc1-c1nc([C@H]2CCCO2)no1 278226188 XFRUITDIUDIOCS-SNVBAGLBSA-N 284.237 3.607 0 50 CHAA COc1ccc(N(C(=O)c2ccco2)[C@H](C)C2CC2)cc1 299616687 ZAGSPBQWZVREOF-GFCCVEGCSA-N 285.343 3.734 0 50 CHAA C[C@]1(NC(=O)c2cnc(-c3ccco3)s2)CC=CCC1 331996715 XDRQYGSNWMINOW-HNNXBMFYSA-N 288.372 3.632 0 50 CHAA Cc1cnc(CN(C)C[C@@]2(c3ccccc3)CC2(C)C)[nH]1 952979437 OCKALNFLUHNKAR-GOSISDBHSA-N 283.419 3.518 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N[C@@H]1CCC[C@H](C2CC2)C1 1476037691 ROCHYOQYQXLLKA-NWDGAFQWSA-N 293.798 3.825 0 50 CHAA Fc1cc(-c2cnc3ccc(F)cn23)c2ncccc2c1 1506407996 URHPJQZAACLKRY-UHFFFAOYSA-N 281.265 3.828 0 50 CHAA CC(=O)OCC1=CC[C@H]2[C@H]3[C@H](C(C)C)CC[C@@]2(C)[C@@H]13 1772820361 OBDVJFXOTPVHBB-ZOFXXKQRSA-N 262.393 3.814 0 50 CHAA Cc1cc2c(-c3cn(C)nc3C)ccnc2cc1Cl 1875340273 UAFANILOSYMMPT-UHFFFAOYSA-N 271.751 3.906 0 50 CHAA Cc1ncsc1-c1ocnc1Cc1ccccc1 2356144505 AXODRLDFCIOYNB-UHFFFAOYSA-N 256.330 3.697 0 50 CHAA CCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C 6588 ZKMNUMMKYBVTFN-OAHLLOKOSA-N 274.408 3.506 0 50 CHAA biogenic,world CCOC(=O)Nc1nc2c(Cl)cccc2s1 40008 JAJMABPYFWTQMW-UHFFFAOYSA-N 256.714 3.518 0 50 CHAA CCCc1ccc(OC(=O)COc2ccccc2)cc1 148511 QZCQFHGTUBGQLR-UHFFFAOYSA-N 270.328 3.624 0 50 CHAA Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl 300433 LOYVAZPTYHMLJC-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA CCC(=O)Nc1c(-c2ccccc2)nc2ccc(C)cn12 373916 AFCMHWLLVZNKAX-UHFFFAOYSA-N 279.343 3.658 0 50 CHAA COc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 379537 GHNDCJFNRIXYPW-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 380192 OWDKZOJVKDHUMD-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA C[C@H](Sc1ccccc1)C(=O)Nc1ccccc1 443659 AMTLMINJXFFKAB-LBPRGKRZSA-N 257.358 3.806 0 50 CHAA CC[C@H]1CCCCN1C(=O)c1ccc(SC)cc1OC 444127 NKEYXIITKGAPLM-LBPRGKRZSA-N 293.432 3.822 0 50 CHAA S=C(NCc1ccc(Cl)cc1)NCc1cccs1 612040 XKTOIRDVWWJTKJ-UHFFFAOYSA-N 296.848 3.566 0 50 CHAA c1nc(N2CCCCC2)c2c3c(sc2n1)CCCC3 2478978 WUJLSKGQAUVXCX-UHFFFAOYSA-N 273.405 3.560 0 50 CHAA O[C@H](CN1CC=C(Cc2ccccc2)CC1)c1ccccc1 2491007 CCDMAYQKTKHVBW-HXUWFJFHSA-N 293.410 3.595 0 50 CHAA COc1ccccc1C[C@H](C)N[C@H](C)CCCC(C)(C)O 2499170 XKAWVQWKRHVDFP-CABCVRRESA-N 293.451 3.546 0 50 CHAA CCCn1c(S)nnc1-c1csc(C)c1CC 2569141 ZTPDVPGWNXUDIW-UHFFFAOYSA-N 267.423 3.576 0 50 CHAA NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 2576570 RVNFCJGQVWHMKN-UHFFFAOYSA-N 251.251 3.831 0 50 CHAA O=C(NCc1ccc(F)cc1)Nc1cccc(Cl)c1 2745077 VOZAYOQNVJDYHX-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA COc1ccccc1[C@H]1CC(=O)Nc2c1ccc(C)c2C 2873649 LCHSBOBPDQOYDM-OAHLLOKOSA-N 281.355 3.786 0 50 CHAA CCNC(=O)O[C@@H](CC)C12CC3CC(CC(C3)C1)C2 3897134 UIPLCGQVWUIGFZ-IXUJDMMCSA-N 265.397 3.728 0 50 CHAA COc1cc(C=O)ccc1OCCCc1ccccc1 5175418 MZHDYOYRBPXBNG-UHFFFAOYSA-N 270.328 3.519 0 50 CHAA CCOc1ccccc1-c1nc(-c2cccs2)no1 6729025 KCJBMYDJYAJMOG-UHFFFAOYSA-N 272.329 3.864 0 50 CHAA Cc1ccccc1C(=O)NCc1cccc(OC(C)C)c1 10542714 UMVXFDYMAZELBY-UHFFFAOYSA-N 283.371 3.712 0 50 CHAA Cc1ccccc1NC(=O)CC[C@@H](CCC(C)C)C(=O)O 16624680 NLNUZWTXJCJLDI-CQSZACIVSA-N 291.391 3.851 0 50 CHAA C[C@@H]1CCC[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19637432 ZQDARDVOOYNGKW-IDIDMLECSA-N 298.474 3.896 0 50 CHAA O=C(O)Cc1ccc(Oc2ccc(Cl)cc2)cc1 20391132 XYWCXPKPSPHSAA-UHFFFAOYSA-N 262.692 3.759 0 50 CHAA in-vitro C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 39949190 MUMGGOZAMZWBJJ-HMSXXHTOSA-N 288.431 3.879 0 50 CHAA biogenic,investigational Cc1cncc(-c2ccc(C(=O)C3CC3)c(F)c2)c1 96151789 ZGMQLGHXSMBCKS-UHFFFAOYSA-N 255.292 3.789 0 50 CHAA C[C@@H](Nc1nccc(-c2cccnc2)n1)c1cccs1 96152065 TYJQPCTWBGEWQC-LLVKDONJSA-N 282.372 3.773 0 50 CHAA Cc1cc(Cl)ccc1C(=O)N(C)[C@H](C)c1cccnc1 153096292 WUYBJPRSCTVZDF-GFCCVEGCSA-N 288.778 3.877 0 50 CHAA CN(Cc1ccccc1)c1ccc(Cl)cc1C=O 161192925 UXLOCGUNXJIMAB-UHFFFAOYSA-N 259.736 3.789 0 50 CHAA CCC(CC)n1nc(C(=O)Nc2ccnc(C)c2)cc1C 179835064 UCKMYHJOOBDRAZ-UHFFFAOYSA-N 286.379 3.508 0 50 CHAA Fc1ccc(Cl)c(CNc2cccc3c2OCCO3)c1 187266051 MWXGFMYAGQOFIJ-UHFFFAOYSA-N 293.725 3.862 0 50 CHAA O[C@@H]1CCOc2c(NCc3cc(Cl)cs3)cccc21 193212699 HONNZLUHKPVMPR-CYBMUJFWSA-N 295.791 3.830 0 50 CHAA CCc1nc(CN(Cc2ccc(C)cc2)C2CCCC2)n[nH]1 240499995 NQDPLLLZUOWDAP-UHFFFAOYSA-N 298.434 3.620 0 50 CHAA Cc1ccc(-c2cccc(CN[C@@H](C(=O)O)C(C)C)c2)cc1 262709170 OPMZCDVPYPRKLZ-GOSISDBHSA-N 297.398 3.861 0 50 CHAA COCc1ccccc1CN[C@@H]1CCCc2ccc(O)cc21 291140066 HNXRYZDABUHGNT-LJQANCHMSA-N 297.398 3.706 0 50 CHAA CC(C)n1nccc1CN1Cc2ccccc2OC(C)(C)C1 344112317 LKVFCXRNCSCLDH-UHFFFAOYSA-N 299.418 3.637 0 50 CHAA CCN(c1cc([C@@H]2CCOC2)ncn1)C1CCCCCC1 426489835 AJPNRVQNUDCJLO-CQSZACIVSA-N 289.423 3.530 0 50 CHAA C[C@H](NC(=O)C[C@@H]1CCc2ccccc21)c1cncc(F)c1 655118318 SZBPRZCFJPALQR-JSGCOSHPSA-N 298.361 3.518 0 50 CHAA Cc1ccccc1[C@H](NCc1cnc(C)n1C)C(C)C 657369513 ICKPOOUWVOZASS-QGZVFWFLSA-N 271.408 3.524 0 50 CHAA CSc1ccccc1C[C@@H](C)N[C@H](CO)CCC(C)C 1182892177 RFLXJNFXLGBVNH-ZBFHGGJFSA-N 295.492 3.726 0 50 CHAA C[C@]12C[C@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2 1775980515 CDUKILVDKRMEHN-QFBILLFUSA-N 294.398 3.502 0 50 CHAA CN1Cc2cc(-c3nc4ccccc4s3)ccc2C1=O 1857721019 VLJHPMFRNUZDPP-UHFFFAOYSA-N 280.352 3.549 0 50 CHAA Cc1cc(C)n(-c2cccc(-c3cncs3)c2)n1 2325855234 NTGHBOFTDOPEPA-UHFFFAOYSA-N 255.346 3.613 0 50 CHAA Cc1ccc2ncnc(N[C@H]3CCCC[C@@H]3C)c2c1 122902 OYPBDAPOKNRGEQ-JSGCOSHPSA-N 255.365 3.929 0 50 CHAA O=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 149982 GIZKRKBHSIQFND-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA c1ccc2c(CN3CCC(N4CCCCC4)CC3)c[nH]c2c1 151283 AJZHZUSLJZOJHC-UHFFFAOYSA-N 297.446 3.618 0 50 CHAA Cc1ccc(C)c(NC(=O)c2c(F)cccc2F)c1 297107 LDFFOEQQBZDFLW-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1 2854876 NAUYBPDIGLSRCN-UHFFFAOYSA-N 295.342 3.978 0 50 CHAA O=C(O)COc1c(Cl)cc(Cl)c(Cl)c1Cl 4541961 FCZCIRUCCZUXMC-UHFFFAOYSA-N 289.929 3.764 0 50 CHAA COc1ccc(CCC(=O)Nc2cc(F)ccc2F)cc1 4867589 USJCWEIILNOHFZ-UHFFFAOYSA-N 291.297 3.545 0 50 CHAA COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1 4990175 JWJIBIVIGYLSSW-UHFFFAOYSA-N 292.382 3.735 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2F)cc1 6128487 XGPKHLVYFMBCAV-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA CC[C@@H](C)Sc1nnc(NC(=O)c2ccccc2)s1 6702348 BQOXXUMBXRWFJT-SECBINFHSA-N 293.417 3.681 0 50 CHAA c1coc(-c2nccn2CCc2c[nH]c3ccccc23)c1 67787333 NDXJPSGKXXJKNG-UHFFFAOYSA-N 277.327 3.867 0 50 CHAA Cc1cnc(NC(=O)c2ccccc2OC2CCC2)s1 118191259 LZWPHHDCOBUYEH-UHFFFAOYSA-N 288.372 3.635 0 50 CHAA Fc1ccc(-c2ccc(NCCc3ccccc3)nn2)cc1 20722104 QHSUGSDXKYRMCZ-UHFFFAOYSA-N 293.345 3.937 0 50 CHAA Nc1nccc(-c2ccc(Sc3ccccc3)cc2)n1 1383332 HTPDWNPNZJYNBY-UHFFFAOYSA-N 279.368 3.877 0 50 CHAA Cc1cc2nccc(C34CC5CC(CC(C5)C3)C4)n2n1 6787764 GPGWKTRXBQEHKQ-UHFFFAOYSA-N 267.376 3.506 0 50 CHAA CCn1c([C@H]2C[C@H]2c2ccc(C)cc2)n[nH]c1=S 8339816 GUVZGKRXASSIMU-RYUDHWBXSA-N 259.378 3.540 0 50 CHAA COc1cccc(Cl)c1-c1ccccc1C(=O)O 314950344 SHOIOSLRMPZEIZ-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA Cc1ccc(NC(=O)c2cc(C(C)C)oc2C)c(C)n1 285596370 IBTYNTCNCYPPHC-UHFFFAOYSA-N 272.348 3.976 0 50 CHAA CCC[C@H](C)NC(=O)N(C)Cc1ccc2ccccc2n1 426571656 RIRROGBMMGSKJB-ZDUSSCGKSA-N 285.391 3.565 0 50 CHAA Fc1cc(Br)ccc1CC(F)(F)F 95147689 ZGCXVFMUKWEDHC-UHFFFAOYSA-N 257.024 3.693 0 50 CHAA CCCc1ccccc1NC(=O)NCC[C@H]1CCCOC1 299798416 RWHLMJFRHNYDQF-CQSZACIVSA-N 290.407 3.577 0 50 CHAA Brc1cc(Br)c2ccncc2c1 685944095 KCKOBTYLMIJXHR-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA CCn1ncc(C)c1NC(=O)N[C@H]1CCC(C)(C)C[C@H]1C 667813265 JUXAVYHXAZKJTJ-YPMHNXCESA-N 292.427 3.548 0 50 CHAA CC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@H](C(C)(C)C)CO1 12371929 DPMGLJUMNRDNMX-TXEJJXNPSA-N 294.439 3.699 0 50 CHAA CCCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1777974 IOVCIDKYCIATPU-JLHYYAGUSA-N 295.382 3.805 0 50 CHAA Cc1ccc2ncccc2c1-c1nccn1C[C@H]1CCCO1 1857704426 RNROUDHPRZKISO-CQSZACIVSA-N 293.370 3.586 0 50 CHAA CCC[C@@H](NC(=O)c1ccc(O)cc1)c1ccccc1 20821191 LVZKCDNWQMTKMV-MRXNPFEDSA-N 269.344 3.663 0 50 CHAA C[C@@H]1CC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 23280487 MUKACTBNOKAZQD-CZUORRHYSA-N 278.827 3.651 0 50 CHAA Cc1sc2ncnc(N[C@H](C)c3cscn3)c2c1C 664260128 DKPYDJOJNUJIOS-MRVPVSSYSA-N 290.417 3.938 0 50 CHAA O=C1CCCN1[C@@H]1C[C@@H](c2ccccc2)Nc2ccccc21 5331941 VAGNKUQGTBABTE-ZWKOTPCHSA-N 292.382 3.907 0 50 CHAA COc1ccc(C=C2Sc3ccccc3NC2=O)cc1 2049243851 WKPXOGZQKUEJFF-UHFFFAOYSA-N 283.352 3.781 0 50 CHAA c1cc(-c2cn(C3CCCC3)nn2)c2cccnc2c1 2325759886 MLPMERUXZIBJOE-UHFFFAOYSA-N 264.332 3.608 0 50 CHAA O=C1CCC[C@@H](c2ccc(-c3cccc4[nH]ncc34)cc2)N1 2325861134 GQUJJJOUSNXRPL-INIZCTEOSA-N 291.354 3.571 0 50 CHAA CCn1c2c(c3cc(Br)ccc31)CCC[C@@H]2O 170665 IMTSRRDGTCHQBD-ZDUSSCGKSA-N 294.192 3.793 0 50 CHAA CCC1CCC(N2CCN(c3ccccc3F)CC2)CC1 214256 JBVPUFQXURRXSK-UHFFFAOYSA-N 290.426 3.917 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2ccc(C)o2)cc1 214379 VJOZPNALGMUBTB-UHFFFAOYSA-N 272.348 3.687 0 50 CHAA Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1 321726 MDRFRNBHBAVMDP-UHFFFAOYSA-N 267.313 3.687 0 50 CHAA COc1ccccc1NC(=O)Oc1cccc(C)c1 401542 FBYLIOUAWJVVGX-UHFFFAOYSA-N 257.289 3.615 0 50 CHAA CCOc1cc(C=O)ccc1OCc1cccs1 4205850 ZIYRXWOWUBDFCN-UHFFFAOYSA-N 262.330 3.538 0 50 CHAA CC(C)[C@@H](C)N(Cc1cccnc1)Cc1ccco1 55224938 KNKRSDHBHHZXPF-CQSZACIVSA-N 258.365 3.721 0 50 CHAA CN(Cc1ccccc1)C(=O)c1nc2ccccc2s1 22500977 JHOBKMAINREUJD-UHFFFAOYSA-N 282.368 3.569 0 50 CHAA CC/C=C(\C)CN(CCCO)Cc1ccc(C)s1 63847801 YBZYCQMMTNQMRX-AWNIVKPZSA-N 267.438 3.597 0 50 CHAA CC(C)N1[C@H]2CC[C@H]1CN(Cc1ccc(Cl)s1)CC2 252511680 JONTXJLERVPQTP-STQMWFEESA-N 298.883 3.849 0 50 CHAA C[C@@H]1C[C@H]1c1ccc(CNc2ccc3c(c2)CCC(=O)N3)o1 122580250 FANOTAWSSKORAT-IAQYHMDHSA-N 296.370 3.900 0 50 CHAA Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 140669 QIEJNWZVUOGSJT-UHFFFAOYSA-N 296.345 3.588 0 50 CHAA biogenic,in-vitro Oc1cc(-c2nc(-c3ccsc3)no2)c2ccccc2n1 253430716 NJPXBNGMYAZRQP-UHFFFAOYSA-N 295.323 3.719 0 50 CHAA Cc1cc(N2CCC3(CCCO3)CC2)c2ccccc2n1 71748016 WFEBPFXOXNVDCT-UHFFFAOYSA-N 282.387 3.693 0 50 CHAA CC(C)(O)[C@H]1CCCN(Cc2ccc(-c3ccco3)cc2)C1 215022352 YYQCAAMLAIGWCT-KRWDZBQOSA-N 299.414 3.930 0 50 CHAA CCC(CC)[C@@H](C)C(=O)Nc1cccc(CCC(=O)O)c1 263333204 MTGHTNKMCJZGDH-GFCCVEGCSA-N 291.391 3.715 0 50 CHAA c1csc(CN[C@H]2c3ccccc3CC23CCOCC3)c1 290104382 IZAAQDFVLHIGOL-KRWDZBQOSA-N 299.439 3.932 0 50 CHAA CO[C@H](C)c1ccc(-c2cnn(CC3CC3)c2)cc1 426699858 DCWXZWNBMUHHIN-GFCCVEGCSA-N 256.349 3.668 0 50 CHAA C(=C/C1CCCCC1)\c1ccc(N2CCSCC2)nn1 426633693 AFXIQEBPTCVRDJ-VOTSOKGWSA-N 289.448 3.623 0 50 CHAA C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 239184812 RAEVZJVIAYFCKP-IGEIJWFLSA-N 283.415 3.731 0 50 CHAA CC[C@H]1C=CCN1C(=O)c1oc2cc(C)ccc2c1C 91643916 DSCUCXPJBRYFDO-ZDUSSCGKSA-N 269.344 3.840 0 50 CHAA c1ccc([C@H](CNCc2ccoc2)N2CCCCCC2)cc1 952960176 CSRIVLFBJSPCPR-IBGZPJMESA-N 298.430 3.987 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)/C=C/c2c(F)cccc2Cl)C1 475484 ZBIMNGQNARNEQM-KZQRZKTQSA-N 295.785 3.997 0 50 CHAA CCCC[C@H]1CN(c2ccncc2)C[C@@H](C(C)C)O1 1616126490 MWHDZMGOSAJOBV-HOTGVXAUSA-N 262.397 3.502 0 50 CHAA Clc1cnc(NCc2ccncc2)c(Br)c1 162771857 GOTMLZUTAYXWTK-UHFFFAOYSA-N 298.571 3.505 0 50 CHAA Cc1ccc2oc(CN3C[C@H]4C[C@]4(C)C3)c(C)c2c1 1772804961 FOBIVHMHWZRTFO-CXAGYDPISA-N 255.361 3.891 0 50 CHAA O=c1c(Oc2ccccc2Cl)coc2cc(O)ccc12 5731327 JRROROHEBIPPQR-UHFFFAOYSA-N 288.686 3.944 0 50 CHAA C1=CC[C@H](CN2CCN(C/C=C/c3ccccc3)CC2)CC1 19633526 FTEDVCXDKFKGRP-BESKYLIDSA-N 296.458 3.674 0 50 CHAA Cc1ccccc1CN1CCN([C@H]2CCC[C@@H](C)C2)CC1 19789329 JJINYRCDIFJXFF-APWZRJJASA-N 286.463 3.691 0 50 CHAA COCc1cc(-c2nccn2C2(C3CC3)CC2)ccc1OC 1857700723 KKFYYJADBPLBIS-UHFFFAOYSA-N 298.386 3.604 0 50 CHAA Cc1cnccc1Cn1ccnc1-c1c(F)ccc(C)c1F 1875249357 XHKVOQLYJZUIPS-UHFFFAOYSA-N 299.324 3.888 0 50 CHAA COc1cnc(-c2ccccc2)c(-c2ccccc2)n1 331500 BAXKMRYXBVIHBM-UHFFFAOYSA-N 262.312 3.819 0 50 CHAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253527901 QADHLRWLCPCEKT-XDQBVRMPSA-N 290.447 3.671 0 50 CHAA in-vitro Clc1ccccc1OCCCN1CCCCC1 2497139 UWDFQAZBNQZLFH-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA Cc1ccc(Cl)c(OCCCN2CCCCC2)c1 2930857 BAKAKYZBEBGKCL-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA COC(=O)c1ccc(OCc2ccccc2)cc1Cl 768826617 GPKOSOYLBABFTQ-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA CC[C@H]1C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccccc1 376936 FVNKTZFGKSBVOK-HUUCEWRRSA-N 286.371 3.830 0 50 CHAA O=C(CCC1CCCC1)Nc1ccc(F)c(F)c1 441398 ULQDGEVQLFDRAW-UHFFFAOYSA-N 253.292 3.874 0 50 CHAA c1ccc2c(c1)N=c1cc3c(cc1O2)=Nc1ccccc1O3 1723346 AHWXCYJGJOLNFA-UHFFFAOYSA-N 286.290 3.801 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1 1762083 ZJSBLJMEIQCKAE-UHFFFAOYSA-N 251.329 3.588 0 50 CHAA C[C@@H]1CC[C@@H]2[C@@H](C1)Nc1c(C(=O)O)cccc1C2(C)C 2111292 AXJHPUBYXHXNHC-MPKXVKKWSA-N 273.376 3.893 0 50 CHAA CCCCOC(=O)c1ccc(NC(=O)C2CCCC2)cc1 2744828 LUXNIBFXKOVLDG-UHFFFAOYSA-N 289.375 3.772 0 50 CHAA CCC[C@H](C)C(=O)Nc1nc2c(C)cccc2s1 2865481 ZVLGIXGCBGFWSG-JTQLQIEISA-N 262.378 3.979 0 50 CHAA CCN(CC)CCCCCOc1ccccc1OC 2880290 MBMSEFRHRZKQEO-UHFFFAOYSA-N 265.397 3.586 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(F)c2)c1 2881636 MWRWHJLIEISCQL-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA CCCCCC(=O)Nc1nc2c(s1)CCCC2 4750321 YNTOGBXTOYZZAP-UHFFFAOYSA-N 252.383 3.541 0 50 CHAA COc1ccc(NCc2ccc(C)s2)cc1OC 6667581 DDZJSXXMIPVSFV-UHFFFAOYSA-N 263.362 3.686 0 50 CHAA Cc1cccc(CC(=O)NCc2cccc(Cl)c2)c1 6725466 OKNSQDUWPVTWHO-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA C[C@@H]1CC(C)(C)c2c(Br)ccc(N)c21 306198059 UMGVSEGDDIIYBG-SSDOTTSWSA-N 254.171 3.816 0 50 CHAA CC(C)c1cc(C(=O)N2CC[C@@H](CC3CCCC3)C2)no1 252533086 FUWZNKLCMDMUHI-AWEZNQCLSA-N 290.407 3.840 0 50 CHAA O=Cc1ccc(COc2ccc(Cl)cc2Cl)o1 2578470 VOLHJHBHDQPTTR-UHFFFAOYSA-N 271.099 3.978 0 50 CHAA C[C@@H](c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCCCC1 426428867 HKDPLSMJOAZXJQ-ZDUSSCGKSA-N 296.418 3.896 0 50 CHAA CCCOc1cccc(C(=O)N2CCC[C@H](C(C)C)C2)c1 622542165 SVWVGBSINXGVNT-INIZCTEOSA-N 289.419 3.984 0 50 CHAA CS[C@@H]1CCC[C@@H]1N[C@@H]1CCCc2nc(C)sc21 685939691 WSOISFYZZFTNCM-CYZMBNFOSA-N 282.478 3.703 0 50 CHAA C[C@@H](Oc1ccccc1F)c1nnc2n1CC(C)(C)CC2 952881589 QBJPJUHJNLRUCI-LLVKDONJSA-N 289.354 3.530 0 50 CHAA O=C(N[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1 5486541 PYRJVJALTKFQSV-ZDUSSCGKSA-N 279.261 3.720 0 50 CHAA S=C(NCc1cccc(Cl)c1)Nc1ccccc1 5593334 CYGSXYUOPPKHAE-UHFFFAOYSA-N 276.792 3.827 0 50 CHAA COc1cc(N)c(C23CC4CC(CC(C4)C2)C3)cc1OC 12418143 RNLQWLWZWFAALP-UHFFFAOYSA-N 287.403 3.754 0 50 CHAA O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1 15952026 YLCFGBYVOJNRHI-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA CCOCCn1c(Cc2ccccc2)nc2ccccc21 16805051 JTHFHJFBWQMYTL-UHFFFAOYSA-N 280.371 3.664 0 50 CHAA O=C(c1ccccc1)[C@H](Sc1ncn[nH]1)c1ccccc1 18168551 QYSLYQQIXGIZCS-OAHLLOKOSA-N 295.367 3.521 0 50 CHAA CCCC[C@@H]1CN(CCc2cccnc2)C[C@H](C(C)C)O1 1875250244 IHHPBHVKTBDCBM-QZTJIDSGSA-N 290.451 3.540 0 50 CHAA O=C(Nc1ccncc1)C(c1ccccc1)c1ccccc1 346846 XYBOUFNNHWXYDP-UHFFFAOYSA-N 288.350 3.852 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)c2ccncc2)cc1 474598 WGQIBFITVHQISR-LBPRGKRZSA-N 254.333 3.847 0 50 CHAA CCc1nc(CNCc2cccc(SC)c2)cs1 686952779 SQVZVSTZSPRDDY-UHFFFAOYSA-N 278.446 3.717 0 50 CHAA O=C(Oc1ccc(F)cc1)c1nsc(Cl)c1Cl 118016 STLGVGNTIPYPJG-UHFFFAOYSA-N 292.118 3.808 0 50 CHAA [O-][n+]1cc(Cl)nc(-c2ccccc2)c1-c1ccccc1 331480 DYAPRVAPOXJTHO-UHFFFAOYSA-N 282.730 3.702 0 50 CHAA CCc1ccc(OCc2nc(-c3cccs3)no2)cc1 118562 TXGFZXMKIVRAFO-UHFFFAOYSA-N 286.356 3.940 0 50 CHAA CC[C@@H](c1ccccc1)c1nc(-c2ccccn2)no1 312313 UWJDXBMJSWLFMS-ZDUSSCGKSA-N 265.316 3.674 0 50 CHAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CC1 313604 ZZNKUHDFBXKDMT-UHFFFAOYSA-N 278.311 3.843 0 50 CHAA CN(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 441908 XCFQGLZPWMXVQO-UHFFFAOYSA-N 288.778 3.587 0 50 CHAA Cc1ccccc1NC(=O)CC[C@@H]1COc2ccccc2O1 528486 RJJJMJXCOBLNNR-CQSZACIVSA-N 297.354 3.554 0 50 CHAA O=C(NCc1cccs1)c1cccc(C(F)(F)F)c1 3361685 DSXONVHXUKLERL-UHFFFAOYSA-N 285.290 3.697 0 50 CHAA CCCCOc1cccc(C(=O)N2CCCC[C@@H]2C)c1 4750000 CYJGCKRQMNPDIE-AWEZNQCLSA-N 275.392 3.880 0 50 CHAA Cc1ccc(NC(=O)Nc2cccc(C)n2)c(C)c1 6714883 HDBFUVPDFQLTGX-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA Cc1ccc(NC(=O)NCCc2ccccc2)cc1C 6742043 BRSRGRNDAPBCLJ-UHFFFAOYSA-N 268.360 3.668 0 50 CHAA COc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1 12381438 QYXPZIBNWKUIEJ-UHFFFAOYSA-N 263.381 3.640 0 50 CHAA biogenic CCOC(=O)Nc1ccc(Br)c(Cl)c1 13327611 UOQZYQGUWFDYKF-UHFFFAOYSA-N 278.533 3.671 0 50 CHAA CCCN(Cc1ccc(SC)cc1)Cc1cnc[nH]1 55576110 FXYNZHBRXBVYDM-UHFFFAOYSA-N 275.421 3.544 0 50 CHAA Cc1ccc(Cn2ccnc2-c2ccccc2C(=O)O)cc1 71497621 NFQHQPRINAAHKS-UHFFFAOYSA-N 292.338 3.605 0 50 CHAA Cc1nnc(CN2CCCC[C@@H]2c2cccc(F)c2)s1 72145823 XYPHZLDRFSDKFW-CQSZACIVSA-N 291.395 3.713 0 50 CHAA O=C(O)CCC1CCN(Cc2cc3ccccc3o2)CC1 86755816 BQUGZZPMXMMZOC-UHFFFAOYSA-N 287.359 3.510 0 50 CHAA Fc1ccc2oc(Oc3ccc4cn[nH]c4c3)nc2c1 160397633 ZBSDLJHGPWCZGL-UHFFFAOYSA-N 269.235 3.636 0 50 CHAA CCN(CC)Cc1cccnc1Oc1ccccc1OC 221272250 XYQWTEFCWBXSTB-UHFFFAOYSA-N 286.375 3.724 0 50 CHAA CC1=CC(C)(C)N(C)c2cc3oc(=O)cc(C)c3cc21 334161414 ZJCDLJRUWXUHGO-UHFFFAOYSA-N 269.344 3.733 0 50 CHAA CCn1cccc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 426634366 XZWIHVPGJACZKX-MRXNPFEDSA-N 296.414 3.774 0 50 CHAA Clc1ccccc1CNCCc1ccc2c[nH]nc2c1 671193311 FFUQJHFQAUECJQ-UHFFFAOYSA-N 285.778 3.549 0 50 CHAA C[C@H]1C[C@@H](c2ccsc2)CN1C(=O)C1=C(Cl)CC1 1875324015 YMOYLQBEZZAGKR-GXSJLCMTSA-N 281.808 3.739 0 50 CHAA Cc1ccccc1C[C@H](NC[C@H](CO)CC(C)C)C1CC1 2325710820 PZWXOXBGVDWBCP-APWZRJJASA-N 289.463 3.560 0 50 CHAA O=C(NCc1ccco1)c1ccc(-c2ccccc2)cc1 35354 JYADQNFGENQJRZ-UHFFFAOYSA-N 277.323 3.877 0 50 CHAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1nccs1 188963 DHFVZWUGNKZGRN-LLVKDONJSA-N 290.388 3.674 0 50 CHAA c1ccc(-c2nnc(-c3ccccc3)c3nsnc23)cc1 273605 IMYCEEBOOINTSO-UHFFFAOYSA-N 290.351 3.815 0 50 CHAA CCc1cc2c(=O)oc(-c3ccc(F)cc3)nc2s1 348480 NBIGHQYFPFWWON-UHFFFAOYSA-N 275.304 3.618 0 50 CHAA CC[C@@H](C(=O)N(C)Cc1ccccc1)c1ccccc1 456120 YKWVWZYYCXNLEL-QGZVFWFLSA-N 267.372 3.839 0 50 CHAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1C(F)(F)F 2356146018 NYJMMXSRJUZRBW-WDNDVIMCSA-N 299.336 3.583 0 50 CHAA CCCC[C@H](CC)CNC(=O)c1ccc(NC(C)=O)cc1 2988392 CSKVPWQAGGCDIN-AWEZNQCLSA-N 290.407 3.591 0 50 CHAA Cc1cc(Cl)ccc1OCCNC(=O)c1cccs1 3671497 RULQUKFOBAPKKR-UHFFFAOYSA-N 295.791 3.519 0 50 CHAA CO[C@@H](C)c1cccc(-c2ccccc2CCN)c1 67934903 CREAYZSIKKLJCH-ZDUSSCGKSA-N 255.361 3.562 0 50 CHAA Fc1cccc(OC[C@H]2CCCN(c3ccncc3)C2)c1 77425637 UWSPXUDICJSICI-AWEZNQCLSA-N 286.350 3.516 0 50 CHAA CCOC1(c2nc(-c3ccsc3)no2)CCCC1 283850677 KGQYKWFAVCPLIB-UHFFFAOYSA-N 264.350 3.604 0 50 CHAA CC(C)(C)C1CCC(C(=O)NC2CCCC2)CC1 371910 XMJSTQPGZJDVSP-UHFFFAOYSA-N 251.414 3.898 0 50 CHAA O=C(Nc1ccccc1CN1CCCC1)[C@@H]1CC=CCC1 41970849 RHAVWTYZIZGUNG-OAHLLOKOSA-N 284.403 3.577 0 50 CHAA C[C@H]1CCC(=O)N1Cc1c(F)ccc(Cl)c1Cl 95505361 UPQSQUMCDWNYSM-ZETCQYMHSA-N 276.138 3.643 0 50 CHAA FC(F)(F)c1c[nH]c2nc(Cl)cc(Cl)c12 95830179 TXPTXMVVDABNAN-UHFFFAOYSA-N 255.026 3.889 0 50 CHAA CC(C)[C@H]1N(C(=O)Nc2ccn(C(C)C)n2)CC12CCC2 297003748 FYTIEWWOSXTCIN-CQSZACIVSA-N 290.411 3.506 0 50 CHAA C[C@]12[C@H]3[C@@H]4[C@@H]5CC[C@@H]4[C@@]14OC[C@]41[C@H]5[C@@H]3[C@@H]3[C@H]2[C@@H]2CCC[C@@H]2[C@H]31 253596061 MQVLKYFHCBNAPZ-MJJYTQAISA-N 294.438 3.586 0 50 CHAA O=C(O)c1cc(-c2cccs2)nc2ccccc12 64786 YDZHUFHFHQWQQB-UHFFFAOYSA-N 255.298 3.662 0 50 CHAA in-vitro CSc1nc2cc(Br)ccc2s1 1046988 PSMLEPVOELTZAZ-UHFFFAOYSA-N 260.181 3.781 0 50 CHAA in-vitro O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccs1 2995945 PPUFJYRDRWLDGZ-UHFFFAOYSA-N 293.216 3.696 0 50 CHAA CC1(C)CC[C@@](CCN2CCCC2)(c2ccccc2)CO1 5023376 NMVDSCNOGAKXCC-IBGZPJMESA-N 287.447 3.999 0 50 CHAA O=C(C1CCC1)N1CCC[C@@H](CCc2ccccc2)C1 12744510 ZAEVDRFQBHMAGB-INIZCTEOSA-N 271.404 3.658 0 50 CHAA Cc1cccc(NC(=O)c2ccc(F)c(F)c2F)c1C 16651793 NOIHNFKHPVVCLG-UHFFFAOYSA-N 279.261 3.973 0 50 CHAA CCC(C)(C)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ncccc12 133869020 RLOWMAWKMQPUCA-HNNXBMFYSA-N 299.418 3.533 0 50 CHAA Cc1ccc(-c2cccc(CN[C@H](C(=O)O)C(C)C)c2)cc1 262709171 OPMZCDVPYPRKLZ-SFHVURJKSA-N 297.398 3.861 0 50 CHAA COc1ccccc1OCCOc1cc(C)ccc1C 4702132 IQKQFRBIEZDNKU-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA COC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1C 90860 BFSIOOWUTZHXGI-UHFFFAOYSA-N 295.404 3.670 0 50 CHAA O=C(O)CSc1nc2ccccc2n1C1CCCCC1 122753 TUBXMRNWYPJFOL-UHFFFAOYSA-N 290.388 3.718 0 50 CHAA CC(C)CNC(=O)Nc1ccc(Cl)c(Cl)c1 149935 AUCLZOQDOXROKE-UHFFFAOYSA-N 261.152 3.771 0 50 CHAA Cc1cc(C)nc(Oc2ccc(Br)cc2)n1 150145 QYFRKZAKLVYJAJ-UHFFFAOYSA-N 279.137 3.648 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1F 183558 LZZHTJCVKKTOKP-HNNXBMFYSA-N 291.297 3.761 0 50 CHAA CCOC(=O)[C@@H]1CCCN(Cc2ccc(C(C)C)cc2)C1 238835 MUFRKDZYGUPQFZ-QGZVFWFLSA-N 289.419 3.585 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1 255656 QFJIENCCWZGWHR-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc(F)cc1F 259099 QHKVMWSGRAKJDH-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA CCOC(=O)c1sc2nc(-c3ccccc3)cn2c1C 401046 DZWPVLJSEZJBDG-UHFFFAOYSA-N 286.356 3.548 0 50 CHAA CCCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1 3002484 UYOQZGZWDKLEMD-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA CSc1ccccc1NC(=O)c1ccccc1F 4851266 OFIIWDCYFPPYQM-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA C[C@@H]1CCC[C@@H](NCCc2c[nH]c3ccccc23)C1 4989342 CAKPKLPFTPLQEJ-UKRRQHHQSA-N 256.393 3.879 0 50 CHAA COc1ccc(Cl)cc1CNCc1ccccc1 6697599 SMPMZTOIUDXSPD-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA O=C(Nc1ccc(Cl)c(F)c1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101698764 BLVRXTQZLSIEME-XMUKKISLSA-N 279.742 3.710 0 50 CHAA C[C@H]1CCCN(C(=O)NCCc2cccc(Cl)c2)[C@@H]1C 465465179 HSBUHYHTWFIWPY-QWHCGFSZSA-N 294.826 3.713 0 50 CHAA CC(=O)Nc1ccc(-c2ncnc3scc(C)c23)cc1 67603895 HSDSLOSCEXVBET-UHFFFAOYSA-N 283.356 3.625 0 50 CHAA CCc1ccc(OCCCCCCN2CCOCC2)cc1 23634709 MNMIYOVRWZCBCU-UHFFFAOYSA-N 291.435 3.520 0 50 CHAA CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1 113410 SOYKEARSMXGVTM-OAHLLOKOSA-N 274.795 3.819 0 50 CHAA biogenic,fda COC(=O)c1ccc(OCc2cccc(Cl)c2)cc1 1403591 MWXJGMLEBMTAHJ-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA Cc1cc(-c2cc(F)cc3cccnc23)nc(C)c1C(=O)O 220346068 YJQURYWPDRZWMH-UHFFFAOYSA-N 296.301 3.751 0 50 CHAA CSc1ccc2c(C)cc(C[C@@H]3CCCO3)nc2c1 91974198 VTYMAHZNDHTROI-ZDUSSCGKSA-N 273.401 3.987 0 50 CHAA C=CC(=O)N(CC)[C@@H](c1ccccc1)c1ccc(F)cc1 1875375052 PBUQWCWBDHWWGT-SFHVURJKSA-N 283.346 3.950 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1C[C@@H]2CCCCCC[C@H]21 1875262259 RLHGCTLTIWOPEN-WCQYABFASA-N 293.798 3.922 0 50 CHAA O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)nc1 39927705 GPUUXDZIZHGFQS-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA in-vitro C=CC(=O)NCC1(c2ccccc2Cl)CCCCC1 1353215333 LAVANMXDKVIYPP-UHFFFAOYSA-N 277.795 3.844 0 50 CHAA CN(C)CC/C=C1\c2ccccc2COc2ccccc21 1331 ODQWQRRAPPTVAG-GZTJUZNOSA-N 279.383 3.962 0 50 CHAA fda COc1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1 119580 XLBXAIWDLCEZQW-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1 2528992 DFIFGSBRYALIMR-UHFFFAOYSA-N 253.223 3.834 0 50 CHAA in-vitro O=C(Nc1ccccc1Cl)c1ccc2snnc2c1 5152103 FJMOJCCSANXENX-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA CCOc1ccc(Nc2cc(C)nc(SC)n2)cc1 11907798 VHIYEBCLIDPGSK-UHFFFAOYSA-N 275.377 3.649 0 50 CHAA COc1ccc(Cl)cc1NC(=O)N[C@@H](C)C(C)(C)C 12381104 TZWHFYHKJDHAMV-VIFPVBQESA-N 284.787 3.905 0 50 CHAA COC(=O)c1cncc(-c2ccc(C(F)(F)F)cc2)c1 16946657 MRMBHHUOBOMXTP-UHFFFAOYSA-N 281.233 3.554 0 50 CHAA Brc1ccc(Cn2cnc3c2CCCC3)cc1 160711710 CWUVSOQUUJWXGJ-UHFFFAOYSA-N 291.192 3.573 0 50 CHAA Cc1ccc(C)c(OCCCC(=O)NC2CCCC2)c1 1779921 WYPKEEJNJUHMIG-UHFFFAOYSA-N 275.392 3.521 0 50 CHAA Cc1cc(F)c(F)c(C(=O)N2CCCC[C@H]2C)c1Cl 2811319 NXPGHOPHBLZKAI-SECBINFHSA-N 287.737 3.941 0 50 CHAA COc1cccc(OCCCCSC(C)C)c1 2880503 JSUVKGBBUOAERX-UHFFFAOYSA-N 254.395 3.996 0 50 CHAA CC[C@H]1CCCCN1C(=O)CCCOc1ccccc1 2739574 CQKLCOSRPQDKNC-HNNXBMFYSA-N 275.392 3.637 0 50 CHAA aggregator O=C(c1cccn1C1CC1)N1CC[C@@H]1c1ccc(F)cc1 1857688750 ZAZQLLJMEYJHGQ-OAHLLOKOSA-N 284.334 3.549 0 50 CHAA CN(Cc1ccc(C(=O)O)o1)C1CCCCCCC1 724851560 BGYPIVWPAXZUTQ-UHFFFAOYSA-N 265.353 3.523 0 50 CHAA CC(C)c1nnc2sc(/C=C/c3cccs3)nn12 15107813 UGEWVMILZPNBCT-AATRIKPKSA-N 276.390 3.541 0 50 CHAA O[C@@H](c1cccc(Cl)c1)c1nccc2ccccc12 337516 YJKRUMZOULHZAT-INIZCTEOSA-N 269.731 3.970 0 50 CHAA Cc1c(CCO)c2ccccc2n1Cc1ccccc1 185199 AAYPUCMUMQXACN-UHFFFAOYSA-N 265.356 3.533 0 50 CHAA Cc1ccc(-c2csc(=N)n2-c2ccccc2)cc1 144119 GNQMDZZPQYSSLV-UHFFFAOYSA-N 266.369 3.994 0 50 CHAA Cc1ccccc1CSCC(=O)NCc1ccccc1 260454 MDLMYXJWJAKLGV-UHFFFAOYSA-N 285.412 3.545 0 50 CHAA COc1ccc(Cl)cc1C(=O)N(C(C)C)C(C)C 441539 PJWXVMMMHBGPLY-UHFFFAOYSA-N 269.772 3.608 0 50 CHAA COCc1c(OC)ccc2cc(Br)ccc12 468858 ZPBUWEZORHTVOK-UHFFFAOYSA-N 281.149 3.757 0 50 CHAA CC(C)Oc1ccc(C(=O)Nc2ccc(F)cc2)cc1 575883 IDOZGVSMPFBHDI-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA Cc1cc(Cl)ccc1OCc1cccc(C(=O)O)c1 2521426 FKROTSBHFRRBNI-UHFFFAOYSA-N 276.719 3.926 0 50 CHAA CCCCN(CC)C(=O)c1ccc(Br)cc1 2739449 SAWCTVGCOGCYFH-UHFFFAOYSA-N 284.197 3.711 0 50 CHAA COc1ccc(-c2noc(COc3ccccc3C)n2)cc1 2950733 SGZAGWOCOAVZNI-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA CN(C)c1cc[n+](C(c2ccccc2)c2ccccc2)cc1 4529325 GVDSKOWNTINJRD-UHFFFAOYSA-N 289.402 3.678 0 50 CHAA O=C(OCc1cccc(Cl)c1Cl)c1cccnc1 4840912 VSDHDRLRPFTUCQ-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA CCn1c2ccccc2c2cc(CNc3ncn[nH]3)ccc21 4999789 IRLRELPVPSDFMH-UHFFFAOYSA-N 291.358 3.545 0 50 CHAA CCn1cnc2cc(NC(=O)CCc3ccccc3)ccc21 5484651 YEVRULQYAINZRF-UHFFFAOYSA-N 293.370 3.628 0 50 CHAA COc1ccc(NC(=O)NCc2ccccc2Cl)cc1 6732043 KKJZKTWPVABJFY-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA Cc1ccc(C(=O)O)cc1NCc1ccccc1Cl 15356863 OFPXYKNDDKFPOW-UHFFFAOYSA-N 275.735 3.959 0 50 CHAA Cc1ccc2[nH]c(-c3nc(Cc4cccnc4)no3)cc2c1 20917922 AXXUPSJTDWAIKF-UHFFFAOYSA-N 290.326 3.512 0 50 CHAA C[C@H](CCCC(C)(C)O)CCNC(C1CC1)C1CC1 32547727 PXBRWFHBZSOZJU-CYBMUJFWSA-N 267.457 3.732 0 50 CHAA Cc1nc(NC(=O)C2CCCCC2)ccc1Br 41107577 UXPUOQAURDLUFD-UHFFFAOYSA-N 297.196 3.671 0 50 CHAA CCCN(Cc1ccccc1F)C(=O)[C@@H]1CC=CCC1 67790383 GVHNCRRBHVBDMF-CQSZACIVSA-N 275.367 3.921 0 50 CHAA COCCC[C@H]1CCCN(Cc2ccc(O)cc2Cl)C1 77457480 ADJIZBDKXVJCFT-CYBMUJFWSA-N 297.826 3.684 0 50 CHAA C[C@@H](c1ccc(-c2ccccc2)cc1)N(C)CCC(=O)O 86774945 NFMSQJWCOSMMCM-AWEZNQCLSA-N 283.371 3.821 0 50 CHAA COC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cn1 97757088 MNMCFHIGYRRAOZ-UHFFFAOYSA-N 269.344 3.833 0 50 CHAA C[C@@H](Sc1ccncc1)C(=O)Nc1ccccc1Cl 119320888 NDFGLKXAPOOQFY-SNVBAGLBSA-N 292.791 3.854 0 50 CHAA Cc1cc(C)nc(NC(=O)c2csc(CC(C)C)n2)c1 155143210 SAPUVRVWRJVMNN-UHFFFAOYSA-N 289.404 3.606 0 50 CHAA c1coc(CCCN2CCC[C@H]2c2nccs2)c1 244724149 MONSBNJJHNJFMY-ZDUSSCGKSA-N 262.378 3.506 0 50 CHAA CC1(C)[C@@]2(c3ccccc3)[C@@H]3[C@@H](O)C[C@H]3[C@@]12c1ccccc1 253592562 WZTHKHSGKBYGRU-WQBVUOOHSA-N 290.406 3.913 0 50 CHAA CC(C)N(Cc1csnn1)[C@@H](C)c1ccccc1 292805063 NZDBLSQDLLMFEU-LBPRGKRZSA-N 261.394 3.510 0 50 CHAA CCCC[C@@H](NC(=O)c1cc(C)n(C)c1C)c1cccnc1 299772479 ZBKBKWNDGHHBSM-QGZVFWFLSA-N 299.418 3.698 0 50 CHAA CC[C@@H](NC(=O)CCC(C)(C)C)c1ccc(C)cn1 426382587 BXEYBQAXURNODY-CYBMUJFWSA-N 262.397 3.784 0 50 CHAA Cc1ccc(CN(C)[C@@H](C)c2cc(C)c(C(=O)O)o2)s1 572249512 NTNOILXICLUBIP-NSHDSACASA-N 293.388 3.849 0 50 CHAA Fc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1 1240898842 FXNAXZHIKUVHHB-UHFFFAOYSA-N 267.259 3.770 0 50 CHAA C[C@@H](NC1CCN(Cc2ccco2)CC1)c1ccsc1 1506416425 WDZUEQFGLKJINO-CYBMUJFWSA-N 290.432 3.656 0 50 CHAA c1cc(CN2CCCC[C@@H]2c2nccs2)n2nccc2c1 1857695849 BCYVYCKISLSIPV-OAHLLOKOSA-N 298.415 3.518 0 50 CHAA Cc1cccc2nc(CSc3ccncc3Cl)cn12 2325854391 BNEOULRDDTYLGG-UHFFFAOYSA-N 289.791 3.983 0 50 CHAA CCO[C@H](C)c1ccc(-c2nncc(C)c2C)cc1 2356145557 PYEBLDBDQTXKGY-CYBMUJFWSA-N 256.349 3.858 0 50 CHAA COc1ccc(CSc2nc3ccccc3[nH]2)cc1 51852 SFNVMKKUISRNFE-UHFFFAOYSA-N 270.357 3.864 0 50 CHAA O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 156744 GNXLBNMHCYYSPU-UHFFFAOYSA-N 257.072 3.952 0 50 CHAA CC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)c1ccccc1 311082 HXYYVBFQMUQHHX-OAHLLOKOSA-N 299.370 3.836 0 50 CHAA Cc1ccc(C(C)C)c(OCCn2ccnc2C)c1 461911 JCOHKTBOUMLDDO-UHFFFAOYSA-N 258.365 3.702 0 50 CHAA CCOC(=O)c1c(N)sc2cc(C(C)(C)C)ccc12 2506010 UMOCWXQHQHHUTC-UHFFFAOYSA-N 277.389 3.958 0 50 CHAA CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1 4292065 ZYUXGACKUGQTGM-SFHVURJKSA-N 296.345 3.832 0 50 CHAA COc1ccc([C@H]2C[C@H]3C[C@H](c4ccccc4)N2O3)cc1 4375794 HMVKUDOMJCCSHK-KZNAEPCWSA-N 281.355 3.887 0 50 CHAA CC(C)(C)C1=C[C@@H](O)n2c(nc3ccccc32)S1 4386310 GXTLFEGBVINSBL-GFCCVEGCSA-N 260.362 3.563 0 50 CHAA O=C(/C=C/c1ccccc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2 105206909 GSSXOQYSFJCOMR-IIIKQDGYSA-N 275.779 3.658 0 50 CHAA CCOCCOc1ccc(NC(=O)c2ccccc2C)cc1 9878184 XXKAFHADXSUKJY-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA c1ccc(-c2ncn(Cc3ccco3)c2[C@H]2CCOC2)cc1 65508327 IJSNUVJASSKTMV-HNNXBMFYSA-N 294.354 3.695 0 50 CHAA CCn1nc(C)c(CN[C@@H](C)CC(C)(C)SC)c1C 65370187 SBFRGKWZVLVIMG-NSHDSACASA-N 283.485 3.530 0 50 CHAA COC[C@H]1CCN(Cc2cc(C(C)C)c(OC)cc2C)C1 215461491 HPCRNKHXUXYSLD-HNNXBMFYSA-N 291.435 3.595 0 50 CHAA CCOC(=O)C(C)(C)c1csc([C@@H](C)SCC)n1 241173103 KGBWKWBEURVQTR-SECBINFHSA-N 287.450 3.798 0 50 CHAA NCCCCCn1ccnc1-c1c(Cl)cccc1Cl 72473935 RNGSUWNMCAWYJR-UHFFFAOYSA-N 298.217 3.986 0 50 CHAA CC[C@H](N[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(Cl)c1 245951695 BGACAWNRXVPVDI-LXTVHRRPSA-N 265.784 3.701 0 50 CHAA Cc1ccc(I)c(C(F)(F)F)c1 85667170 DIDQHLMNWYQNTK-UHFFFAOYSA-N 286.034 3.618 0 50 CHAA C[C@@H](NC(=O)Nc1cccnc1Cl)C1=CCCCC1 96180434 ZXLYRLAOCDVSAS-SNVBAGLBSA-N 279.771 3.745 0 50 CHAA Fc1cc(Br)c2[nH]c3c(c2c1)CSCC3 675075932 HAZIZTLBIIHCHR-UHFFFAOYSA-N 286.169 3.859 0 50 CHAA O=C(Nc1cc(Cl)ccc1Cl)N1CCCC1 6731299 CBCKEHFJTBZXSZ-UHFFFAOYSA-N 259.136 3.621 0 50 CHAA COCCn1cc(C(=O)c2cccs2)c2ccccc21 16475308 MOROVPBNKMSLJH-UHFFFAOYSA-N 285.368 3.580 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)c1 2879853 PUPACFAUEHMWGI-GJZGRUSLSA-N 283.371 3.640 0 50 CHAA C[P@@](=O)(O)O[C@H](c1cccc(Cl)c1)C(F)(F)F 4951998 PREMATQEFWNABR-MRVPVSSYSA-N 288.589 3.775 0 50 CHAA CCOC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1 382025 JWAARAAKQLCMHY-UHFFFAOYSA-N 298.342 3.816 0 50 CHAA O=C(O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 2521465 NUYAQQAUIUUNOM-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA in-vitro CCOc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1 196197 IENCHFVRGVEZII-UHFFFAOYSA-N 292.404 3.669 0 50 CHAA CN(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 158158 ZCKSHPATHDWBDQ-UHFFFAOYSA-N 273.311 3.536 0 50 CHAA CCC(=O)Nc1c(-c2ccccc2)nc2cc(C)ccn12 390636 JPFZVIICVAXYAX-UHFFFAOYSA-N 279.343 3.658 0 50 CHAA Cc1ccc2c(c1C)NC(=O)C[C@H]2c1ccccc1F 1059407 KTGDRBOUTGCKKP-AWEZNQCLSA-N 269.319 3.917 0 50 CHAA O=C(Nc1cccc(Cl)c1)OCCOc1ccccc1 2893377 MDYMNLXBTXRUGH-UHFFFAOYSA-N 291.734 3.968 0 50 CHAA CCN(CC)c1ccc([C@@H](O)C(Cl)(Cl)Cl)o1 3109282 YBHSTHTYEZBEEF-SECBINFHSA-N 286.586 3.529 0 50 CHAA O=C(CC1CCCCC1)c1c(O)c2ccccc2oc1=O 4278160 SVCSEACFHNYQRG-UHFFFAOYSA-N 286.327 3.652 0 50 CHAA COc1cccc(C(=O)Nc2ccc(F)cc2)c1Cl 4542864 KIMCYFCQLJVTBG-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA C(=C1\CCC[C@@H]2C1=NN[C@@H]2c1ccco1)\c1ccco1 5344517 CZQVKUMHTXQUIF-LAXYTXAUSA-N 268.316 3.757 0 50 CHAA C[C@H](C(=O)NCCC1=CCCCC1)n1cnc2ccccc21 36760579 WQOMDKMGMWLQLS-CQSZACIVSA-N 297.402 3.604 0 50 CHAA Oc1cc(C(F)(F)F)nc2c(F)c(Cl)ccc12 36912416 FUPNDEQEFQAHST-UHFFFAOYSA-N 265.593 3.752 0 50 CHAA in-vitro CCOc1ncccc1-c1nc2ccccc2s1 67695037 NBXJNPPNOMRCAD-UHFFFAOYSA-N 256.330 3.757 0 50 CHAA CC[C@@H](C)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 239338642 KWNRKRLIBIWIRX-ZIAGYGMSSA-N 295.448 3.763 0 50 CHAA CN(CCOc1ccccc1)[C@@H](c1ccccn1)C1CC1 244874616 XEKRCBFQOXGOSL-GOSISDBHSA-N 282.387 3.544 0 50 CHAA Cc1ccc([C@@H](C)N(C)C(=O)c2cc(C)nc(O)c2)c(C)c1 330704420 JNBZHUJVCKHGSC-CQSZACIVSA-N 298.386 3.546 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2)cc1C1CC1 434535225 MRLWBAXPHQOLSM-UHFFFAOYSA-N 267.328 3.825 0 50 CHAA CC(C)Cn1ncc(Nc2ncc(Cl)cn2)c1C1CC1 554687673 AOFPFRGFBNAMHZ-UHFFFAOYSA-N 291.786 3.604 0 50 CHAA Clc1ccc(O[C@H]2CCN(C3CCCC3)C2)cc1 645238909 YSOUGJHFUTZRHM-HNNXBMFYSA-N 265.784 3.736 0 50 CHAA C[C@H](NC(=O)c1ccccc1OC(F)F)C1=CCCCC1 825703751 CPRBXVXDUZZCJJ-NSHDSACASA-N 295.329 3.907 0 50 CHAA Cc1ccc(-c2ccc([C@@H](O)C3CCC3)cc2)c(CO)c1 854203837 SMLMUQKGSAHPAQ-IBGZPJMESA-N 282.383 3.988 0 50 CHAA CCN(CC)C(=O)c1ccc(-c2cccc3[nH]ncc23)cc1 1240313168 ZPFWTWVQUXZZHA-UHFFFAOYSA-N 293.370 3.712 0 50 CHAA Cc1nc([C@H]2CCCN2c2nc3cccc(C)c3o2)[nH]c1C 1336825201 YEIYHZIAXHYDAQ-CQSZACIVSA-N 296.374 3.818 0 50 CHAA OC1(c2ccc(-c3cc4c(cc3F)NCCO4)cc2)CCC1 1875354671 LAEQUJJGVSWRAX-UHFFFAOYSA-N 299.345 3.669 0 50 CHAA C[C@@H](c1ccc(-c2cccc3[nH]ncc23)cc1)N(C)C 2356151394 GTCPYOHLECRJGZ-LBPRGKRZSA-N 265.360 3.853 0 50 CHAA COC(=O)c1scc2c(Cl)cc(C(F)(F)F)nc12 161351 SVZOEAIMNWEEBS-UHFFFAOYSA-N 295.669 3.755 0 50 CHAA CC[C@@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1ccc(Cl)cc1 226617 BACBEVFAACTKOF-NWDGAFQWSA-N 280.751 3.559 0 50 CHAA O=C(NC1CCCCCC1)c1cccc(Cl)c1 304496 CFAOEBFSQCPXKM-UHFFFAOYSA-N 251.757 3.793 0 50 CHAA Cc1ccc(NC(=O)Nc2ccccc2C(=O)O)c(C)c1 397435 DJFSPQNFZMPENO-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA CCC(CC)C(=O)Nc1ccc(Br)cc1 453070 KUKNAIUOAFMFQK-UHFFFAOYSA-N 270.170 3.824 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2C2CC2)cc1 464539 MHSBQZLNEBQICV-UHFFFAOYSA-N 267.328 3.825 0 50 CHAA CNc1ccc(Br)cc1[C@@H](O)c1ccccc1 510186 UANNCZVAVVEVCB-AWEZNQCLSA-N 292.176 3.573 0 50 CHAA CC(C)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 1104091 NKLRUAQVYCPHQT-GHXNOFRVSA-N 279.336 3.518 0 50 CHAA Cc1cccn2c(C=O)c(-c3ccc(Cl)cc3)nc12 2509182 SFCUXCPYODYBJI-UHFFFAOYSA-N 270.719 3.776 0 50 CHAA CCN(C(=O)c1ccc(F)cc1)c1cccc(C)c1 4810647 KHSAETWSVJEOGK-UHFFFAOYSA-N 257.308 3.801 0 50 CHAA CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(O)cc1 4828869 RUNXUUCDTNJFME-UHFFFAOYSA-N 299.370 3.707 0 50 CHAA C[C@H]1CCC[C@H](N2CCC(N3CCCCC3)CC2)C1 4904176 JXZJRVLMSAQATR-RDJZCZTQSA-N 264.457 3.515 0 50 CHAA CCOc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1 6698339 PGQOKKDQQXXICH-CYBMUJFWSA-N 284.359 3.968 0 50 CHAA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ncc(C)s1 13744734 SMRNNKYFPFMGKF-CYBMUJFWSA-N 290.388 3.556 0 50 CHAA Cc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1 19832055 QIJBUDHCSCXHIQ-UHFFFAOYSA-N 286.463 3.835 0 50 CHAA CC/C=C/CC(=O)N(Cc1ccncc1)[C@@H](C)CC 55386754 DOUWWWKJFVQDCR-UZYOAWRESA-N 260.381 3.565 0 50 CHAA O=C(O)c1cccnc1-c1cc(Cl)ccc1Cl 65348594 HKGVNOFFVLHUHZ-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA Fc1cc(Cl)ccc1-c1nccn1C[C@@H]1CCCO1 82133668 IWXMMUBHWVZKTA-NSHDSACASA-N 280.730 3.522 0 50 CHAA CCC[C@H](Nc1ncnc2oc(C)nc12)c1cccs1 92078897 NRHBPBOQRSSWLZ-JTQLQIEISA-N 288.376 3.941 0 50 CHAA Cc1cncc(C(=O)Nc2cc(-n3cccc3)ccc2F)c1 225423894 RYFTWZBKUIWIEK-UHFFFAOYSA-N 295.317 3.572 0 50 CHAA CCOc1ccccc1C(=O)N1CCC[C@H](C(C)(C)C)C1 225444088 LMZLUXLMBQGPDP-AWEZNQCLSA-N 289.419 3.984 0 50 CHAA Cc1nc(CN(Cc2sccc2C)C2CC2)cs1 244796099 RSVWGMPSVCFFAG-UHFFFAOYSA-N 278.446 3.986 0 50 CHAA Cc1ccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)c(C)c1F 244900161 ZXERQHSOPVUQLS-OKILXGFUSA-N 287.382 3.748 0 50 CHAA CC(C)C[C@H]1CCCCCN1C(=O)c1ccn(C(C)C)n1 252533152 FZNJXSTVPCLUED-OAHLLOKOSA-N 291.439 3.895 0 50 CHAA CC(C)[C@@H](C(=O)Nc1cccc2cccnc12)n1cccc1 575443047 DYVOEZLEYSELKK-KRWDZBQOSA-N 293.370 3.872 0 50 CHAA Cc1cnc(CN(Cc2ccccc2C)CC(C)C)cn1 1506414383 PEBIZMWPAUHDKF-UHFFFAOYSA-N 283.419 3.752 0 50 CHAA Nc1ccc(-c2cccc(NC3CCC3)c2)cc1O 2325773282 GVDIOLGPCHQEPA-UHFFFAOYSA-N 254.333 3.606 0 50 CHAA Cc1cncnc1/C=C/c1cccc(C2CC2)c1F 2325855229 NPHIBZJQBHTVQL-BQYQJAHWSA-N 254.308 3.972 0 50 CHAA COc1cc2c(cc1-c1nc3ccccc3s1)OCO2 2356133890 KKRZHKKUORQQGV-UHFFFAOYSA-N 285.324 3.701 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2)cc1 375621 ZGIWFRFUSZCQOT-RMKNXTFCSA-N 273.282 3.925 0 50 CHAA Cc1ccc(C(=O)Nc2ncccc2Cl)cc1C 441629 GHGVBFSSRHUHEF-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)CSc1ccccn1 468507 IUZFUAOHLGWORM-UHFFFAOYSA-N 292.791 3.774 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 1036928 FMGSKLZLMKYGDP-VNTOXUBHSA-N 288.431 3.879 0 50 CHAA biogenic CC(C)=C[C@H]1[C@H](CNC(=O)C(Cl)(Cl)Cl)C1(C)C 1232545 WLPQSYBSMZJTEZ-IUCAKERBSA-N 298.641 3.711 0 50 CHAA CCc1ccc(CNCCc2ccc(OC)cc2)cc1 2388700 SBRWLRMONWSNHS-UHFFFAOYSA-N 269.388 3.590 0 50 CHAA O=C(O)c1cc(-c2ccc(O)cc2)nc2c(Cl)cccc12 2521431 VQWCJKMPDARDGI-UHFFFAOYSA-N 299.713 3.959 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCC(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O 5276674 CFEYHVZVJOAJTE-KOXHIAQUSA-N 290.447 3.959 0 50 CHAA FC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1 5771498 QEGOJMISDYCMLR-UHFFFAOYSA-N 279.674 3.602 0 50 CHAA CC[C@H](C(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1 6700511 XCBGJQFWRWFKFO-HNNXBMFYSA-N 279.343 3.695 0 50 CHAA Cc1c(Cl)cccc1NC(=O)N[C@H](C)c1ccncc1 6715673 KMBASSIVSZBREE-LLVKDONJSA-N 289.766 3.926 0 50 CHAA CSc1ccccc1NC(=O)Cc1ccccc1C 6726353 UWTHVTQSGWYSAD-UHFFFAOYSA-N 271.385 3.898 0 50 CHAA C[C@H]1C[C@H](C)CN(CC(=O)Nc2cccc3ccccc23)C1 6730761 JYCLAIHWADDGSC-GJZGRUSLSA-N 296.414 3.756 0 50 CHAA COc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1Cl 15017066 VYKSFLMVQCVMCD-GFCCVEGCSA-N 287.746 3.627 0 50 CHAA CC(=O)Nc1ccc(CN2CCC[C@@H]3CCCC[C@@H]32)cc1 23281222 VXAOILQJGGWAGN-WMZOPIPTSA-N 286.419 3.800 0 50 CHAA CCCCNC(=O)c1cc(Br)ccc1Cl 37975161 ZZAQYLFNWXPSAG-UHFFFAOYSA-N 290.588 3.632 0 50 CHAA in-vitro Cc1nc2sccn2c1-c1[nH]cnc1-c1ccccc1 65532880 XZDGYNPOZYLQCC-UHFFFAOYSA-N 280.356 3.761 0 50 CHAA O=c1[nH]c(-c2ccc(Oc3ccccc3)cc2)cs1 67175665 MYYIVTKKJNTBKN-UHFFFAOYSA-N 269.325 3.896 0 50 CHAA CCOC(=O)C(CC(C)=O)(c1ccccc1)c1ccccc1 71772928 JVMUJKOGVHLHFT-UHFFFAOYSA-N 296.366 3.515 0 50 CHAA FCCCN1CCC[C@@H](CCc2ccc(F)cc2)C1 72162833 FVTYFVHJBLYVGA-HNNXBMFYSA-N 267.363 3.830 0 50 CHAA CC1(C)CC(=O)N(Cc2c(F)ccc(Cl)c2Cl)C1 95520727 RHGSYKGEVZWNST-UHFFFAOYSA-N 290.165 3.891 0 50 CHAA Cc1cc(C)c2[nH]c(-c3nc([C@H]4CCOC4)no3)c(C)c2c1 96135750 VTHBHKSMGAUDQM-LBPRGKRZSA-N 297.358 3.647 0 50 CHAA COC1CCC(Nc2cccc(Br)c2)CC1 164233037 FSFPYGBVDYPAIS-UHFFFAOYSA-N 284.197 3.819 0 50 CHAA c1ccc(COc2ccccc2CNc2cccnn2)cc1 174691021 WEEYKJASHNDTAS-UHFFFAOYSA-N 291.354 3.668 0 50 CHAA Nc1nccc(-c2sc(-c3ccccc3)nc2Cl)n1 221590049 HIJDQHRKEVGWNU-UHFFFAOYSA-N 288.763 3.503 0 50 CHAA CCC1(CNC(=O)N2CC[C@@H](C(F)(F)F)C2(C)C)CC1 241383178 MTBMIEXIHJSFNE-SNVBAGLBSA-N 292.345 3.549 0 50 CHAA C[C@]12CC(=O)CC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 254708343 CFEYHVZVJOAJTE-ORNJMEHESA-N 290.447 3.959 0 50 CHAA Cc1cc(I)c(Cl)cc1Cl 263624543 RJVCIWMIAJMKGK-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1Cc1cccc(O)c1 328591744 DKKSVZVVGGQGJS-SPYBWZPUSA-N 297.398 3.743 0 50 CHAA Cc1nc(SCCc2ccccc2F)[nH]c1C 338580889 IYHACWWJDQMFJD-UHFFFAOYSA-N 250.342 3.500 0 50 CHAA Cc1nc([C@H](C)Sc2nc3cc(F)ccc3s2)n[nH]1 918871828 MDABSIKCGDSWPC-LURJTMIESA-N 294.380 3.715 0 50 CHAA CCN(Cc1cccc(-c2ccco2)c1)[C@H](C)CCO 952968039 NRCWVAMDIRXQJR-CQSZACIVSA-N 273.376 3.539 0 50 CHAA CCn1cc(Cl)cc1C(=O)N1CC[C@@H](C2CCCC2)C1 1461046129 WZJBULUIRSJJNN-CYBMUJFWSA-N 294.826 3.814 0 50 CHAA Clc1cncc(CN2CC[C@@H]3CC[C@@]32c2cccnc2)c1 1615571139 FWGQYJCCBLMUIN-YOEHRIQHSA-N 299.805 3.641 0 50 CHAA Cc1nc2c(-c3cccc([S@](C)(=N)=O)c3)cccc2o1 1875354810 PMDXDEGHMQZGGU-HXUWFJFHSA-N 286.356 3.839 0 50 CHAA CCn1ccc2c(CN3[C@H]4CCC[C@@H]3C[C@H](O)C4)cccc21 2356145729 SWQBTWDJDMKHEF-FVQHAEBGSA-N 298.430 3.539 0 50 CHAA CCCCc1ccc(C(=O)N[C@H]2CC[C@H](OC)CC2)cc1 2356146853 XSQZLLKRVMEWLN-QAQDUYKDSA-N 289.419 3.717 0 50 CHAA O=C(CSCc1ccccc1Cl)NC1CCCC1 260462 WBFSADFBIGPGJP-UHFFFAOYSA-N 283.824 3.632 0 50 CHAA Clc1ccc(-c2noc(CNC3CCCCC3)n2)cc1 564333 JWDQLCCXEICILF-UHFFFAOYSA-N 291.782 3.812 0 50 CHAA COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 8995528 FTKQRUKADZDJIM-UHFFFAOYSA-N 284.340 3.557 0 50 CHAA O[C@H](COc1ccc(-c2ccccc2)cc1)C1CC1 69094848 XAVPTDUNLRUYJC-QGZVFWFLSA-N 254.329 3.503 0 50 CHAA C[C@@H](c1cccnc1)N(C)Cc1ccccc1OC(F)F 179141750 SXKBFJOFTOWUQR-LBPRGKRZSA-N 292.329 3.876 0 50 CHAA COCCCn1ccnc1-c1cccc2ccccc12 67847127 WPSUWZCBPNHWHW-UHFFFAOYSA-N 266.344 3.740 0 50 CHAA Cc1cc(C)c(CN[C@H](C)c2ccncc2F)c(C)c1 252503292 VASHXXPTWMBTOE-CQSZACIVSA-N 272.367 3.997 0 50 CHAA CN(Cc1cccs1)C[C@H]1CCN(c2ccccc2)C1 77323129 XHHYFCMWBQYGJP-OAHLLOKOSA-N 286.444 3.706 0 50 CHAA CC(=O)NCc1ccc(OCc2ccccc2Cl)cc1 223246994 GNTRRKSXKKIZGL-UHFFFAOYSA-N 289.762 3.555 0 50 CHAA CC(=O)c1cc2c(cc1C)N(C(C)=O)C(C)(C)C[C@@H]2C 334160410 DEEVSPZGWZENIO-NSHDSACASA-N 273.376 3.836 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1c(C)cc(C)cc1C 822699235 GUPVQVMYKWWVMS-CQSZACIVSA-N 258.365 3.794 0 50 CHAA Cc1cc(Cl)ccc1O[C@@H](C)c1nc(C2CC2)n[nH]1 670453217 YDCFHEIUVRRZQA-VIFPVBQESA-N 277.755 3.784 0 50 CHAA CCOC(=O)c1cc(C(F)(F)F)ccc1Br 47202671 SKWXRJTWYAKMFI-UHFFFAOYSA-N 297.070 3.645 0 50 CHAA in-vitro CCCCOC(=O)[C@@H](C)N1CCC[C@@]2(CC=CCC2)C1 170639732 UOPMUMWVDWYHNI-WBVHZDCISA-N 279.424 3.541 0 50 CHAA CCCC[C@H](Nc1ncc(Cl)cn1)c1cccnc1 1506404485 DRRXLNUYDAATBQ-ZDUSSCGKSA-N 276.771 3.868 0 50 CHAA CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21 519827 IMKJGXCIJJXALX-SHUKQUCYSA-N 250.382 3.935 0 50 CHAA biogenic,in-man CCCCN(Cc1cccnc1)Cc1cc(C(C)C)on1 1529110029 IYKWXTNEMWBVDY-UHFFFAOYSA-N 287.407 3.995 0 50 CHAA Cc1c(N)ccnc1-c1cccc(C(=O)OC(C)(C)C)c1 214488595 SWIANHHXNFHFEV-UHFFFAOYSA-N 284.359 3.595 0 50 CHAA COc1cc(OC)c(NC(=O)c2ccoc2C)cc1Cl 1052353 HHFOISBTMOMWKO-UHFFFAOYSA-N 295.722 3.511 0 50 CHAA CC(C)(C)C(=O)NCc1ccc(Cl)c(Cl)c1 474166 LHVLUDWDNDTYHG-UHFFFAOYSA-N 260.164 3.656 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2ccccc2OC)cc1 13327807 VBWVHZNQLNWSTJ-CYBMUJFWSA-N 283.371 3.749 0 50 CHAA CSc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3 1250183 NEIVPRTZAHUZEA-UHFFFAOYSA-N 298.458 3.927 0 50 CHAA COc1ccc(OC)c(NC(=O)C[C@H](C)c2ccccc2)c1 2739678 DVQLLJLUPWHJLF-ZDUSSCGKSA-N 299.370 3.836 0 50 CHAA COc1ccc(NC(=O)/C(C)=C/c2ccccc2)c(OC)c1 4919565 PTWSNVMFBOZUDN-ACCUITESSA-N 297.354 3.746 0 50 CHAA Cc1ccc(Cl)c(O[C@H](C)c2n[nH]c(=S)n2C)c1 6788003 VEICWCJHSJKSGH-MRVPVSSYSA-N 283.784 3.580 0 50 CHAA in-vitro C1=CC[C@@H](COc2ccc(CNC3CC3)cc2)CC1 299756468 FLYQMUANWYQIJN-OAHLLOKOSA-N 257.377 3.674 0 50 CHAA CSc1nc2ccccc2n1Cc1ccccc1F 60907 RAOPIGQCQRPEEQ-UHFFFAOYSA-N 272.348 3.946 0 50 CHAA CC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)nc1C 9096642 GMXRKGFKSKNWNL-UHFFFAOYSA-N 295.264 3.750 0 50 CHAA Cc1cnc(Nc2ccccc2C(F)(F)F)nc1N(C)C 2100473757 XOSZALMQURGLNK-UHFFFAOYSA-N 296.296 3.613 0 50 CHAA C[C@]12CCCC[C@H]1c1c(ccc3ccccc13)C(=O)N2 93585 WATQVSNWFYICCW-YJBOKZPZSA-N 265.356 4.000 0 50 CHAA CC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1 241085 AXPSFDMOXWODLP-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA O=C(CNc1ccc(Br)cc1)c1ccccc1 313193 LPKCHKLRDTZTHS-UHFFFAOYSA-N 290.160 3.744 0 50 CHAA aggregator,in-vitro CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 408703 DACZDACZDBBEEH-HNNXBMFYSA-N 259.736 3.566 0 50 CHAA CCC(=O)Oc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1 470582 YOBDOWIIBVQNJJ-UHFFFAOYSA-N 297.354 3.871 0 50 CHAA CCCOC(=O)c1cccc(NC(=O)c2ccccc2C)c1 1771276 UOCDTKVOIQPIMV-UHFFFAOYSA-N 297.354 3.814 0 50 CHAA Cc1ccc([C@@H](OCCN(C)C)c2ccccc2)cc1 2020960 PJUYQWIDNIAHIZ-SFHVURJKSA-N 269.388 3.663 0 50 CHAA in-vitro Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)CCC2 2499148 CLWDKVYWCJMUTL-UHFFFAOYSA-N 289.375 3.722 0 50 CHAA O=Cc1sc(Sc2nc3ccccc3o2)nc1Cl 2507517 DQZBFIQOZBGWID-UHFFFAOYSA-N 296.760 3.901 0 50 CHAA in-vitro COc1ccccc1OCCCCOc1ccccc1 2904831 YTGBNQYDDZJXKT-UHFFFAOYSA-N 272.344 3.933 0 50 CHAA CC(=O)N(Cc1ccco1)C[C@H]1[C@@H](C)CC(C)=C[C@H]1C 4028889 UYZWGOWZOGYDPO-JKIFEVAISA-N 275.392 3.867 0 50 CHAA biogenic Cc1cc(OCCCCn2ccnc2)ccc1Cl 4809889 OIGSXBRIWYYDLJ-UHFFFAOYSA-N 264.756 3.704 0 50 CHAA CCCCOc1ccccc1OCCCCn1ccnc1 4841366 QVWXINSQGJQHBQ-UHFFFAOYSA-N 288.391 3.921 0 50 CHAA FC(F)(F)c1cccc(OCCCCn2ccnc2)c1 4843236 XDMZDOOQIXLQFX-UHFFFAOYSA-N 284.281 3.761 0 50 CHAA c1ccc2oc(Sc3ncnc4ccccc34)nc2c1 5776951 FQPJGTOOMYJHPX-UHFFFAOYSA-N 279.324 3.922 0 50 CHAA O=C(NCc1ccc(Cl)cc1)Nc1ccccc1F 6741343 PGAKHXMTELWYRW-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA CC1(C)CC(=O)c2cc(Br)ccc2C1 34723710 DXANJOXASGMQTF-UHFFFAOYSA-N 253.139 3.604 0 50 CHAA CCCSCCC(=O)N(C)Cc1ccccc1Cl 44123367 WVKKHZNDRAABHD-UHFFFAOYSA-N 285.840 3.832 0 50 CHAA CCN(C/C=C/c1ccccc1)C(=O)c1ncccc1C 55166161 WHFCTFZHQMQHMQ-XYOKQWHBSA-N 280.371 3.566 0 50 CHAA Brc1cnc(SCc2ccccc2)nc1 65337507 LXOANVAJTYXINB-UHFFFAOYSA-N 281.178 3.531 0 50 CHAA in-vitro CC1(C)C[C@H](C2SCCS2)[C@H](C(C)(C)O)C1 71786094 ODXRMCXUHIFXTB-VHSXEESVSA-N 260.468 3.616 0 50 CHAA Clc1nss/c1=N/c1nc2ccccc2s1 100404658 PSSKOCKSWDXEHO-XYOKQWHBSA-N 285.806 3.700 0 50 CHAA CC(C)(C)OC(=O)n1nc(-c2ccc(Cl)cc2)cc1N 117316695 XFKQRQHSQSLOMT-UHFFFAOYSA-N 293.754 3.569 0 50 CHAA CO[C@H](C)c1ccc(-c2nc(C)nc3c2CCC3)cc1 215086863 LHNGSEABSPBXJR-LLVKDONJSA-N 268.360 3.648 0 50 CHAA Cc1ccc(C[C@H]2CCCN2C(=O)C2C=CC=CC=C2)cc1 253405056 XVSRGSCBLFQGIX-LJQANCHMSA-N 293.410 3.827 0 50 CHAA Cc1cc(C)nc(-c2noc(-c3scnc3C3CC3)n2)c1 329710858 MJGHCORKMVWTSJ-UHFFFAOYSA-N 298.371 3.749 0 50 CHAA CCc1n[nH]cc1-c1ccc(OC)c2nc(C)ccc12 426488360 OGNSDDHEEHITHH-UHFFFAOYSA-N 267.332 3.504 0 50 CHAA C[C@H](c1cccc(-c2[nH]nc3ncccc23)c1)N1CCCC1 426667669 WSXHLPWRPHANBG-CYBMUJFWSA-N 292.386 3.782 0 50 CHAA O=C(c1cc(F)c(F)c(F)c1F)N1CC=CC12CCCC2 585128540 FAYLHSJGXLHVGF-UHFFFAOYSA-N 299.267 3.568 0 50 CHAA CSCC1(CC(=O)N2CC[C@@H]2c2ccc(F)cc2)CC1 598099389 CWGDKRDEWXLYHJ-CQSZACIVSA-N 293.407 3.632 0 50 CHAA C[C@H]1Cc2cc(NC(=O)c3sccc3Cl)ccc2O1 822512851 LTNQVEMOGYTKKD-QMMMGPOBSA-N 293.775 3.977 0 50 CHAA Cc1cc(C)cc(CNCc2cccc(C3OCCO3)c2)c1 1775989626 CXLAXIZHCWUYST-UHFFFAOYSA-N 297.398 3.639 0 50 CHAA CCc1ccccc1-c1nccn1[C@@H]1CCN[C@H](CC)C1 1857668503 FALQGTNKXKQXLY-HZPDHXFCSA-N 283.419 3.816 0 50 CHAA Cc1nn(C)c(Cl)c1-c1ocnc1Cc1ccccc1 2356157795 RCBQPSHJRIIDJE-UHFFFAOYSA-N 287.750 3.628 0 50 CHAA O=c1cc(C(F)(F)C(F)F)oc2ccc(Cl)cc12 112343 UHWSPHBDHYBDDQ-UHFFFAOYSA-N 280.604 3.803 0 50 CHAA Cc1ccc(-c2noc(-c3ccnc(Cl)c3)n2)cc1 166693 RRJZSYNOYZVRDX-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA Cc1cc(F)c(F)cc1C(=O)N1[C@H](C)CCC[C@H]1C 172950 ZRKUYSSMVKQIRW-GHMZBOCLSA-N 267.319 3.676 0 50 CHAA Cc1cc(C)c([C@@H](C(=O)O)c2ccccc2)c(C)c1 340405 RYZVPLVIQGWEIJ-INIZCTEOSA-N 254.329 3.828 0 50 CHAA CCN(CC)CCCCOc1ccccc1Cl 2494145 MQOJVTQCTFDEET-UHFFFAOYSA-N 255.789 3.841 0 50 CHAA CCCc1ccccc1OCc1ccc2c(n1)NCC2 2356154650 DLBJRXRZXDPBNV-UHFFFAOYSA-N 268.360 3.581 0 50 CHAA Fc1ncc(Cl)c(C(F)(F)F)c1Br 67802803 QJQKQMWOUGYLFW-UHFFFAOYSA-N 278.430 3.655 0 50 CHAA C[C@@H]1CN(CCCSc2ccc(Cl)cc2)C[C@@H](C)O1 20167421 DFVNXPWWTNMKPT-CHWSQXEVSA-N 299.867 3.931 0 50 CHAA CC(C)=CCN1CCc2onc(-c3cccc(F)c3)c2C1 67974005 FSVTYNWGLCPVBC-UHFFFAOYSA-N 286.350 3.805 0 50 CHAA CCc1nc2sc(-c3ccncc3)c(N)c2cc1C 36357635 ZKLIACZBZOVBKO-UHFFFAOYSA-N 269.373 3.811 0 50 CHAA Cc1ccccc1CSc1nc2ccccc2c(=O)n1C 2802169 LFMAPBTXGPBZTP-UHFFFAOYSA-N 296.395 3.534 0 50 CHAA CNc1cc(C(C)C)nc2c(-c3ccccc3)cnn12 6759923 YJGYSCSVDWWQNX-UHFFFAOYSA-N 266.348 3.561 0 50 CHAA Cc1cc(CN(Cc2ccsc2)CC(C)C)on1 214990003 QSGBYJSYKRNLJA-UHFFFAOYSA-N 264.394 3.703 0 50 CHAA FC(F)(F)c1ccc(-c2ccnc3[nH]ccc23)nc1 72135620 INSAMVWMMFGAOW-UHFFFAOYSA-N 263.222 3.644 0 50 CHAA Cc1sc(Br)nc1-c1ccccc1 40162867 RNOQQISGUQUJMQ-UHFFFAOYSA-N 254.152 3.881 0 50 CHAA CCOc1ccccc1-c1nc(C)ncc1C(C)C 426545498 WFOKZODWMQLFFM-UHFFFAOYSA-N 256.349 3.974 0 50 CHAA CC[C@H](NC(=O)N1CCCC1)c1ccc(C)c(C)c1 584898796 LTYBFPYGQAKAIG-HNNXBMFYSA-N 260.381 3.560 0 50 CHAA CCCc1nc(-c2nc(CC(C)(C)C(C)(F)F)no2)co1 1775999007 OBEHKKOSHOVACT-UHFFFAOYSA-N 299.321 3.901 0 50 CHAA CCC1(c2nc(-c3ccccc3NC(C)=O)no2)CCCC1 273747301 UQHRADXNODNJGV-UHFFFAOYSA-N 299.374 3.917 0 50 CHAA Cc1nonc1CN[C@@H](Cc1ccccc1)C1CCCCC1 1506399598 OYLXYNKBPGFNIR-KRWDZBQOSA-N 299.418 3.659 0 50 CHAA CCc1ccccc1-n1c(S)nnc1-c1ccccc1F 612201 NDTJSZUCMPMLHD-UHFFFAOYSA-N 299.374 3.925 0 50 CHAA Brc1ccc2nc(Br)sc2c1 11920212 LQVHXPZEBKDACR-UHFFFAOYSA-N 292.983 3.821 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(OC)cc2C)s1 13326888 WUCPOEUJQAOHHJ-UHFFFAOYSA-N 275.373 3.880 0 50 CHAA O=C(NCCc1cccs1)Nc1cccc(Cl)c1 16576717 UJHMVWFXDGNNAD-UHFFFAOYSA-N 280.780 3.766 0 50 CHAA C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 3978002 VOXZDWNPVJITMN-ADHGMGHFSA-N 272.388 3.609 0 50 CHAA biogenic,in-man Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccccc12 5466344 ITLCYJQCOXCNEZ-UHFFFAOYSA-N 283.302 3.810 0 50 CHAA COC(=O)c1cccc(NC(=O)c2ccc(C)c(C)c2)c1C 6703692 JICSVCOAJWOQQS-UHFFFAOYSA-N 297.354 3.651 0 50 CHAA Fc1ccc(-c2nccn2CC[C@@H]2CCCOC2)cc1F 1857683189 XJOZXMZVBMRQPG-LBPRGKRZSA-N 292.329 3.645 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)c(C)c1 157141276 FSUJQMCAZHYBDU-MRXNPFEDSA-N 297.402 3.621 0 50 CHAA Cc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1 51050 BFBNJFULOIYEHS-UHFFFAOYSA-N 284.340 3.964 0 50 CHAA CC(=O)c1nc(-c2cccs2)n(-c2ccc(C)cc2)n1 4488474 UXKULKFWLYKHBM-UHFFFAOYSA-N 283.356 3.507 0 50 CHAA COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1 103297697 YPIHLCLKUNREAT-UHFFFAOYSA-N 298.390 3.973 0 50 CHAA CC1CCN(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)CC1 41587 XUTRDPRVRHWBAM-PWSUYJOCSA-N 290.234 3.836 0 50 CHAA C[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2o1 141655 AXECOEHWSUYONG-YPMHNXCESA-N 257.333 3.741 0 50 CHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN 169304 DUJZUDMEISQWHO-UHFFFAOYSA-N 272.295 3.596 0 50 CHAA COc1ccc(CN2CCc3ccccc3C2)cc1C 240595 GOIGYKYRJDDPPP-UHFFFAOYSA-N 267.372 3.562 0 50 CHAA Cc1ccc(Cc2ccccc2C(=O)O)cc1Cl 275145 OGMSWHLBDVEYFP-UHFFFAOYSA-N 260.720 3.937 0 50 CHAA Cc1ccc(OCC(=O)Nc2cccc(C)c2C)c(C)c1 444810 FBQZHJOJPHCRCL-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CCc1cccc(C)c1NC(=O)Nc1ccccc1C(=O)O 4776667 WFEBLQQPFSYBDC-UHFFFAOYSA-N 298.342 3.900 0 50 CHAA CC(=O)c1ccc(NC(=O)c2csc(C)c2)cc1 6271212 HNSWEZDJFSAWNB-UHFFFAOYSA-N 259.330 3.511 0 50 CHAA COc1cc(CNC2CC2)ccc1OCCc1ccccc1 6697263 QOOFNILHBLRVTL-UHFFFAOYSA-N 297.398 3.569 0 50 CHAA Clc1ccccc1CN[C@@H]1CCN(c2ccccc2)C1 114909377 QPTVIKKHXRUDKR-OAHLLOKOSA-N 286.806 3.709 0 50 CHAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1c(C)noc1C 33270538 WUMXRZACBVQCCL-HNNXBMFYSA-N 299.374 3.969 0 50 CHAA CCOc1ccc(-c2c[nH]c(-c3ccncc3)n2)cc1 65410234 OADWQEIXZOBNKT-UHFFFAOYSA-N 265.316 3.537 0 50 CHAA COc1ccc([C@H]2C[C@H](C(F)F)n3nc(C)cc3N2)cc1 2783433 HAECUXMMOOWBFU-CHWSQXEVSA-N 293.317 3.563 0 50 CHAA COc1ccc(OC)c2c(C)cc(-c3ccoc3)nc12 32598326 KQTSMSPIWWKXBQ-UHFFFAOYSA-N 269.300 3.820 0 50 CHAA COc1ccc(CN(C)CCC[C@@H]2CCCO2)c(C)c1C 215757207 LERQOMUVWJTKLG-QGZVFWFLSA-N 291.435 3.703 0 50 CHAA CCCNCc1ccc(-c2ccc(C(=O)O)cc2)cc1 32598170 HARQYKXNAKWGOA-UHFFFAOYSA-N 269.344 3.551 0 50 CHAA Cc1cccc(OC[C@@H]2CCCN3CCCC[C@H]23)c1 72171311 HDCFZSVTUBTMGU-DOTOQJQBSA-N 259.393 3.638 0 50 CHAA Fc1ccc(-c2nccn2CCN2CCCCCC2)cc1 72426000 BKADTXBZECOJAK-UHFFFAOYSA-N 287.382 3.565 0 50 CHAA c1cc(-c2nc([C@H]3CCOC3)nn2C2CCCCC2)co1 97797496 YIFFSTANEWOUCQ-LBPRGKRZSA-N 287.363 3.547 0 50 CHAA COC1[C@H]2C=C[C@H]1[C@H]1[C@H]3CC[C@@H](c4ccccc43)[C@H]21 247986967 ZKULZUFLJQGWTA-NQLMQOPMSA-N 252.357 3.724 0 50 CHAA CS[C@@H]1CC[C@@H](N[C@@H]2CCCc3nc(C)sc32)C1 685939701 ZORGCWCTMYEGRR-NQBHXWOUSA-N 282.478 3.703 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2ccccc2)CC1 66339386 FPJWVSRNJVENGQ-UHFFFAOYSA-N 261.365 3.801 0 50 CHAA in-vitro C[C@H](c1nc(Cc2ccccc2)no1)c1ccccc1F 109492747 WGWHYSUWLCQQER-LBPRGKRZSA-N 282.318 3.951 0 50 CHAA CCCCOc1ccc(C(=O)NCCc2ccccc2)cc1 2074615 DYFRRPPCZRRKQD-UHFFFAOYSA-N 297.398 3.838 0 50 CHAA Cc1ccc(CNC(=O)Nc2ccccc2C)c(C)c1 406260 DRQBCMVSKHMNCV-UHFFFAOYSA-N 268.360 3.934 0 50 CHAA Cc1ccc(C(=O)Oc2ccc(C=O)cc2Cl)cc1 858456 LOKLCKPNBAPMJJ-UHFFFAOYSA-N 274.703 3.680 0 50 CHAA O=C(NC[C@@H]1CCCO1)N(c1ccccc1)c1ccccc1 5900702 FMEFFTGBOSQYKA-KRWDZBQOSA-N 296.370 3.713 0 50 CHAA O=C(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2569907 IZKCKOPHMWHBHR-OWOJBTEDSA-N 284.155 3.822 0 50 CHAA Cc1ccc(-c2nccn2[C@H](C)c2ccc(O)cc2)o1 1875241282 STTUGDSJDFJENY-GFCCVEGCSA-N 268.316 3.766 0 50 CHAA Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 2557124 ZLGORAQNGFCUFU-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA in-vitro Cc1ncsc1C(=O)Nc1cccc(C(F)(F)F)c1 4722123 CPVKZRWJCYVSBS-UHFFFAOYSA-N 286.278 3.723 0 50 CHAA Cc1cncc([C@@H]2CCN(c3nc4ccccc4s3)C2)c1 2325855873 SCECJIXEOSVNPT-CYBMUJFWSA-N 295.411 3.994 0 50 CHAA O=C(NC[C@@H]1CCCC12CC2)N[C@@H]1CCCC2(CCC2)C1 2325879605 AMIVHIQEDARNRL-LSDHHAIUSA-N 290.451 3.979 0 50 CHAA CCOc1ccc(C(=O)OCc2ccc(F)cc2)cc1 151105 KXDCEVBBIGVELY-UHFFFAOYSA-N 274.291 3.581 0 50 CHAA CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)no1 154250 OXVSTMMEONNUHW-UHFFFAOYSA-N 295.289 3.894 0 50 CHAA CC(C)c1cc(C(C)C)c(S(N)(=O)=O)c(C(C)C)c1 156651 PRMNQLMPSVOZIX-UHFFFAOYSA-N 283.437 3.704 0 50 CHAA CCc1cccc2c(C(=S)N3CCCC3)c[nH]c12 464307 PPDACQYKRIUTRC-UHFFFAOYSA-N 258.390 3.502 0 50 CHAA CC(C)(C)C(=O)Nc1ccccc1NC(=O)C(C)(C)C 474072 KHGYZHABSNYWPU-UHFFFAOYSA-N 276.380 3.656 0 50 CHAA COc1ccc(CCC(=O)N[C@@H](C)c2ccccc2)cc1 474723 AYZDKGOQCWJNLY-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA Cc1ccc(-n2cc(C=O)c(-c3ccccc3)n2)cc1 732131 XWZQNZAELZZGBP-UHFFFAOYSA-N 262.312 3.660 0 50 CHAA biogenic Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1 2363084 RBJFGCYDLLDAEC-UHFFFAOYSA-N 293.370 3.841 0 50 CHAA CCCN(CCC(=O)Nc1cccc(Cl)c1)CC1CC1 2760754 CBXKKLVHTYWKNU-UHFFFAOYSA-N 294.826 3.791 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2cc(F)ccc2F)c1 2762946 MOXCQTFTCLITGE-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA COc1ccccc1[C@H]1C[C@H](C(F)F)n2nc(C)cc2N1 2783765 MNZIIUKZQPBOLD-VXGBXAGGSA-N 293.317 3.563 0 50 CHAA O=C(/C=C/c1ccccc1)NC/C=C/c1ccccc1 3132248 MCQDJXMRZFVXCG-MZXMXVKLSA-N 263.340 3.529 0 50 CHAA CC(C)Oc1ccc([C@H](CCN)c2ccccc2)cc1 4038450 RPELLWPYGBNSOG-GOSISDBHSA-N 269.388 3.955 0 50 CHAA biogenic O=C(O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1O 4281544 MXZMXRGCRQAVJR-LBPRGKRZSA-N 276.719 3.652 0 50 CHAA COc1ccc(NC(=O)c2sc(C)nc2C)cc1Cl 5183480 LQBVUYPQFLBAAL-UHFFFAOYSA-N 296.779 3.674 0 50 CHAA Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1 5730330 PIDNAWFJEAYWGN-UHFFFAOYSA-N 282.295 3.908 0 50 CHAA COc1ccc(CCNC(=O)Nc2cc(C)cc(C)c2)cc1 6699022 ZRUQMNOUVFPOGX-UHFFFAOYSA-N 298.386 3.676 0 50 CHAA COc1ccc(NC(=O)N[C@H](C)c2ccc(C)cc2)cc1 6730076 YGHHWKUXPBNKJH-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA C[C@H](NC(=S)N[C@@H](C)c1ccccc1)c1ccccc1 6779852 OCIUEYSMBBAERM-KBPBESRZSA-N 284.428 3.973 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)N2CCC[C@@H](C)C2)cc1 13668160 QXTBGRIRUFYZFM-ZIAGYGMSSA-N 277.433 3.734 0 50 CHAA CN(CCc1ccccc1)Cc1c(F)cccc1F 19642199 ANWFJFPOHXIJGY-UHFFFAOYSA-N 261.315 3.639 0 50 CHAA CCCCn1cnc2cc(Br)c(F)cc21 65337225 FOMBBMGIYHOYON-UHFFFAOYSA-N 271.133 3.738 0 50 CHAA in-vitro c1ccc(Cc2n[nH]c([C@@H]3C[C@H]3c3ccccc3)n2)cc1 65429209 SVNCVGFCHMJPQV-JKSUJKDBSA-N 275.355 3.667 0 50 CHAA Cc1cc([C@@H]2CCCCN2Cc2ccc(Cl)o2)no1 215411106 TVMDWGQCPHYNJX-ZDUSSCGKSA-N 280.755 3.957 0 50 CHAA Cc1ccc(CN(C)Cc2ccc3c(c2)CC(C)(C)O3)o1 215505452 VNRAHPWEYWYPNU-UHFFFAOYSA-N 285.387 3.934 0 50 CHAA c1ccc([C@H]2CCCCN2Cc2ccsc2)nc1 216205834 NLXAEOONDFVCAQ-OAHLLOKOSA-N 258.390 3.870 0 50 CHAA CCc1cc(CCCN[C@H](C)c2csc(CC)n2)on1 242263332 XYEZXIDFMOQSLD-LLVKDONJSA-N 293.436 3.539 0 50 CHAA C[C@@H](NC(=O)/C(F)=C/C1CCCCC1)c1cccnc1 253417919 HSWFFAGWZCSWMW-DYTQJMLRSA-N 276.355 3.693 0 50 CHAA CCc1occc1-c1nc([C@@H]2CCOc3ccccc32)no1 346540244 XPHVTKWZKFTJOW-GFCCVEGCSA-N 296.326 3.806 0 50 CHAA Cc1cnc(CN2CCCC[C@@H]2CCc2ccccc2)[nH]1 628171817 NOLOTOGVFSKZTD-QGZVFWFLSA-N 283.419 3.705 0 50 CHAA CC(=O)Nc1cc(N[C@@H]2CC[C@@H]3CCC[C@@H]32)ccc1F 722071654 UVLIKOMZWYSWEG-CORIIIEPSA-N 276.355 3.775 0 50 CHAA Cc1ccc(C)c(-c2n[nH]cc2CN2C[C@H]3C[C@@]3(C)C2)c1 1772811730 XMHWKUOFDANDBI-QAPCUYQASA-N 281.403 3.535 0 50 CHAA COc1ccc(Cc2c(C)nn(C(C)C)c2C)cc1C 1772814085 JJQAZCOSQPUVFE-UHFFFAOYSA-N 272.392 3.989 0 50 CHAA Cc1nccc(-c2ccccc2)c1C(=O)N1C[C@@H]2C[C@@]2(C)C1 1772819460 UNMJBOLBOYOENI-KXBFYZLASA-N 292.382 3.539 0 50 CHAA FC(F)C1(CNc2nccc3nc[nH]c23)CC2(CCC2)C1 1875310377 OCNVLHCKBQCGCR-UHFFFAOYSA-N 292.333 3.585 0 50 CHAA c1cc2oc3c(c2cc1OC[C@@H]1C[N@]1CC1CC1)CCCC3 1875378525 FJYLGKGSXLXDAK-XOBRGWDASA-N 297.398 3.785 0 50 CHAA CC[S@](=O)Cc1nc2cc(C(F)(F)F)ccc2s1 2325798857 FMVGPXRTFWCIBY-SFHVURJKSA-N 293.335 3.584 0 50 CHAA CNC(=O)c1ccc(-c2ccccc2CC(F)(F)F)cc1 2325870703 LEYRPJUMCLDPRZ-UHFFFAOYSA-N 293.288 3.818 0 50 CHAA CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)Nc2ccccc21 55098 DAEIGXKHWXBLJL-SCLBCKFNSA-N 280.371 3.985 0 50 CHAA O=C(O)CCCC(=O)Nc1ccccc1-c1ccccc1 148187 GFNDWJXJHFJZCQ-UHFFFAOYSA-N 283.327 3.547 0 50 CHAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1N 151391 XBGBEIKHJJZZLM-UHFFFAOYSA-N 275.373 3.791 0 50 CHAA S=C1NC2(CCCC2)Nc2sc3c(c21)CCCC3 181927 WSVRXWUQQCQTEO-UHFFFAOYSA-N 278.446 3.588 0 50 CHAA CCOC(=O)C1CCN(Cc2ccc3ccccc3c2)CC1 240872 QMABPSHLNSASFK-UHFFFAOYSA-N 297.398 3.615 0 50 CHAA CC(C)c1ccc(OCc2nc(-c3ccncc3)no2)cc1 316769 YUWLAIPVJZEJKM-UHFFFAOYSA-N 295.342 3.834 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](C)Oc2ccccc2)c1 476108 VUHLTSXWQQFEPB-HZPDHXFCSA-N 297.398 3.948 0 50 CHAA CCCC(=O)Nc1c(-c2ccccc2)nc2ccccn12 577594 WZGVSRGDLAZWRE-UHFFFAOYSA-N 279.343 3.740 0 50 CHAA O=C(c1csc2ccccc12)N1CCCCCC1 1054084 QLQOMSZWECJNAR-UHFFFAOYSA-N 259.374 3.918 0 50 CHAA C/C=C/c1ccc(OCCCN[C@@H](C)CC)c(OC)c1 2825041 WMSMJFIAZKFKEU-GPAKFWEMSA-N 277.408 3.885 0 50 CHAA CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(C)(C)C 5049944 OHDDVWKEUHGSHZ-UHFFFAOYSA-N 263.425 3.707 0 50 CHAA CCCCOc1ccc(NC(=O)c2cccnc2)cc1 5951666 KYYZOBMVCLNSCO-UHFFFAOYSA-N 270.332 3.513 0 50 CHAA Cc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 8336337 PEAOWFKKKZAJKY-UHFFFAOYSA-N 288.278 3.507 0 50 CHAA Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1 18283732 TWKBMFXNTDXITI-UHFFFAOYSA-N 275.355 3.820 0 50 CHAA aggregator Cc1noc(C)c1CN1CCC(Cc2ccccc2)CC1 20868281 XUBUCXVKDOEEDZ-UHFFFAOYSA-N 284.403 3.746 0 50 CHAA CN(C)C(=O)c1ccc(-c2ccc3ncccc3c2)s1 96132728 FOBPYJGJSFFZIZ-UHFFFAOYSA-N 282.368 3.665 0 50 CHAA O=C(Nc1ccc(F)cc1)OC[C@H]1C[C@H]2C=C[C@H]1C2 100971329 WKBHLFZEPCTYLJ-SDDRHHMPSA-N 261.296 3.586 0 50 CHAA COc1ccc2[nH]c3c(c2c1)CCN1C[C@@H]2CCCC[C@@H]2[C@H]31 247937544 HKCFIODYAGNXJQ-PTAUBWNISA-N 296.414 3.896 0 50 CHAA biogenic Cc1oc(C(C)C)nc1C(=O)N1CC(C)(C)[C@H]1C(C)C 294009807 SMDDBJKXZJGASH-CYBMUJFWSA-N 278.396 3.613 0 50 CHAA CC(C)c1cc(N[C@@H](C)c2ccc3c(c2)OCCO3)ncn1 346612354 VZZGVQVVDOVPCB-LBPRGKRZSA-N 299.374 3.544 0 50 CHAA CCOc1ccc(Cl)cc1-c1nnc(C)s1 426376426 QLACKYBXZKFJKG-UHFFFAOYSA-N 254.742 3.566 0 50 CHAA CCc1nc(C)cc(-c2ccccc2OC(C)C)n1 426381421 IOGZSODWYNAPPP-UHFFFAOYSA-N 256.349 3.802 0 50 CHAA CC(C)Cc1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426382719 MZFFNSYQJLCWPE-UHFFFAOYSA-N 297.402 3.648 0 50 CHAA O=C([C@H]1CCCC2(CC2)C1)N1CC[C@H](C2CCCC2)C1 616375230 ICZDWTJYALITNR-HOTGVXAUSA-N 275.436 3.996 0 50 CHAA CCSc1ccccc1NC(=O)C[C@@H]1CCCCN1C 823426701 AXYAJUODZIZAHN-ZDUSSCGKSA-N 292.448 3.612 0 50 CHAA COc1ccc(OC)c(-c2nn(C)c3ccc(C)cc23)c1 952976886 MUXDPRCIAYXMSQ-UHFFFAOYSA-N 282.343 3.566 0 50 CHAA CCSc1ccccc1NC(=O)c1oc(CC)nc1C 952983524 GMMLSHCYEWAFFM-UHFFFAOYSA-N 290.388 3.910 0 50 CHAA CC1(C)CC[C@H](N2CCC(Oc3cccnc3)CC2)C1 1258605969 PXWOQBOWXFAGAB-AWEZNQCLSA-N 274.408 3.504 0 50 CHAA CCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 1875328674 GINFWKJQBIXVIK-UHFFFAOYSA-N 272.392 3.869 0 50 CHAA C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1c1ccn2nccc2n1 1875333722 JGLSNUNZAYSYCG-IIAWOOMASA-N 292.386 3.500 0 50 CHAA Cc1ccc(-c2cnc(O)c3cnccc23)cc1C 2325855356 UGTFZNRGIVTERV-UHFFFAOYSA-N 250.301 3.619 0 50 CHAA CCSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1 175233 WBUVOZBHZNKKPV-UHFFFAOYSA-N 293.417 3.519 0 50 CHAA COc1ccc(NC(=O)O[C@H]2CCCC[C@H]2C)cc1 395460 BSFIHCAFSSGHAC-RISCZKNCSA-N 263.337 3.822 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(C(C)=O)c1 438620 QXLTUNNZYVMTBO-KRWDZBQOSA-N 297.354 3.685 0 50 CHAA Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)cc1O 457548 ICSPUTXNJIVLKJ-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1 462251 KFBNWPVAOVRPBP-UHFFFAOYSA-N 290.750 3.531 0 50 CHAA COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1Cl 471220 RTUDVBXKOMACTD-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CN(c1ccc(O)cc1)c1nc(-c2ccncc2)cs1 613129 MWDGMHDDJMUUML-UHFFFAOYSA-N 283.356 3.679 0 50 CHAA C[C@@H](CC(=O)Nc1ccc(F)cc1)c1ccccc1 860266 XIVWSKHDSZZPLG-LBPRGKRZSA-N 257.308 3.958 0 50 CHAA O=C(Nc1nccs1)c1cc(Cl)cc(Cl)c1 1054133 VJFZRAOQHXPQNP-UHFFFAOYSA-N 273.144 3.702 0 50 CHAA COc1ccc(OCCCC(=O)Nc2ccc(C)cc2)cc1 1778171 VTPFZINHQPSLRK-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(O)cc1 2565369 UNFOWFJELXQCHB-UHFFFAOYSA-N 294.310 3.608 0 50 CHAA CCn1c([C@H]2C[C@@H]2c2ccc(Cl)cc2)n[nH]c1=S 2791566 XQXSDEDZHJIUCK-MNOVXSKESA-N 279.796 3.885 0 50 CHAA C[C@H]1CCc2ccccc2N1C(=O)c1cccs1 4173615 KRQMZDGMFKVTHP-NSHDSACASA-N 257.358 3.730 0 50 CHAA O=C(O)c1cccc(-c2ccc(Br)cc2)c1 4202430 IZEOXGJWZDXOEI-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccn1 4750090 CEGKAAYDEYMNAR-CYBMUJFWSA-N 290.750 3.531 0 50 CHAA Cc1nnc(NC(=O)Nc2ccc(C(C)(C)C)cc2)s1 6675353 CQWDSRFNYVDLJT-UHFFFAOYSA-N 290.392 3.788 0 50 CHAA CC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1F 6745648 ATYHZVRKOQYQDT-MRXNPFEDSA-N 284.334 3.667 0 50 CHAA Cc1ccc2cccc(NC(=O)Cc3ccccc3)c2n1 9190172 ZNASCLCSKGIYKU-UHFFFAOYSA-N 276.339 3.724 0 50 CHAA C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1Cl 13470863 ILXBLCBBQZWABS-TXEJJXNPSA-N 281.783 3.508 0 50 CHAA N=c1ccccn1CC(=O)c1ccc(-c2ccccc2)cc1 15636491 OGRCZLHLRFUSCZ-UHFFFAOYSA-N 288.350 3.517 0 50 CHAA Cc1scc(C(=O)Nc2cc(C(C)(C)C)on2)c1C 16606006 NLORMNOBSXKLRT-UHFFFAOYSA-N 278.377 3.903 0 50 CHAA Cc1nc(C(=O)Nc2ccc(Cl)cc2Cl)co1 22538140 JWMUOJDFMRWEKS-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA Cc1cccc(OCc2nc3c(C)cccc3[nH]2)c1 33004126 MJUWVAQVOATDIO-UHFFFAOYSA-N 252.317 3.759 0 50 CHAA CCCCn1ccnc1C1CCN(c2ccnc(C)c2)CC1 95524363 ZBYZDFSQOFZNGN-UHFFFAOYSA-N 298.434 3.771 0 50 CHAA CC1(C)[C@@H]2C[C@@H]3[C@@H](C[C@H]21)C3(Br)Br 101038010 OHSGNHWOJHOBMZ-WCTZXXKLSA-N 294.030 3.785 0 50 CHAA O=C(Cc1cnc2ccccc2c1)N1CCC[C@@H]1C1CCC1 130682355 OXBSUBYUZOCRTA-GOSISDBHSA-N 294.398 3.568 0 50 CHAA CC(C)n1nc(CO)c2c(-c3ccc(F)cc3)cccc21 204218313 SFFKSBOCTLVXEW-UHFFFAOYSA-N 284.334 3.916 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 252438205 BTTWKVFKBPAFDK-LPJTWDLVSA-N 290.447 3.671 0 50 CHAA Cc1ccc2[nH]cc(-c3cncc(C(C)(C)O)c3)c2c1 426662350 UXRFLMWXGKCNFM-UHFFFAOYSA-N 266.344 3.766 0 50 CHAA Cc1ccc(C(=O)O)cc1-c1ccnc(C(F)F)c1 725273493 GZOYVMISWIYNSU-UHFFFAOYSA-N 263.243 3.693 0 50 CHAA Cc1ccc(CN[C@H](C)c2nccnc2C)c(Cl)c1 873186364 NJTZDOKJSCILNN-GFCCVEGCSA-N 275.783 3.598 0 50 CHAA CCO[C@H](C)c1ccc(-c2cnc3c(OC)nccn23)cc1 2356134223 FGTODGNPHWLARE-GFCCVEGCSA-N 297.358 3.502 0 50 CHAA O[C@@H]1CCCc2c1[nH]c1ccc(C(F)(F)F)cc21 170673 QXVSBXVZGHLOLU-LLVKDONJSA-N 255.239 3.556 0 50 CHAA c1ccc(CCCN2CCC(N3CCCCC3)CC2)cc1 214668 XEIHVHVXQHYLBM-UHFFFAOYSA-N 286.463 3.570 0 50 CHAA Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 244279 BQKPWIUOACSHEA-UHFFFAOYSA-N 262.671 3.870 0 50 CHAA Cn1ncc(Cl)c(Oc2ccc(C(C)(C)C)cc2)c1=O 271670 QKQNPBMPDZHIBB-UHFFFAOYSA-N 292.766 3.524 0 50 CHAA COc1ccc2c3c(ccc2c1)O[C@@](C)(OC)CC3 393003 JLPHQVITGXKQQA-MRXNPFEDSA-N 258.317 3.536 0 50 CHAA COc1ccccc1CNC(=O)Nc1cccc(Cl)c1 619237 VCZULWFBVRFLBT-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA BrC1(Br)C[C@H]1c1ccccc1 2041815 RRSAMRMQHHYSGN-QMMMGPOBSA-N 275.971 3.660 0 50 CHAA Fc1ccccc1OCCCCCN1CCCCC1 2885666 LLBPXSREMQRATL-UHFFFAOYSA-N 265.372 3.861 0 50 CHAA O=C(NCc1ccncc1)Nc1cc(Cl)ccc1Cl 6715537 JSMVLGARGIQUJS-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1nc2c(s1)[C@H](N[C@H](C)c1cncc(F)c1)CCC2 225566356 HOPZOCASTKEOQR-NOZJJQNGSA-N 291.395 3.714 0 50 CHAA C[C@@H](CC(F)(F)F)NCCCn1ccc2ccccc21 65490643 KCUMSQDWKIEMTP-LBPRGKRZSA-N 284.325 3.962 0 50 CHAA CCN(CC)[C@H](C)c1ccc(Br)cc1 110363858 HVRBOYHBUNISEY-SNVBAGLBSA-N 256.187 3.852 0 50 CHAA Cc1cc(C)c(CN(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)c(C)c1 252514311 CBNNSWWTCKVURO-CGTJXYLNSA-N 287.447 3.857 0 50 CHAA CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O 2005072 KPSRODZRAIWAKH-JTQLQIEISA-N 289.158 3.590 0 50 CHAA biogenic,world CC1(C)C[C@H]1C(=O)NCc1ccc(Cl)cc1Cl 501276510 WWDWVGSCBDWBLC-JTQLQIEISA-N 272.175 3.656 0 50 CHAA Cc1ccc(F)c(O[C@H](C)c2nc(C3CC3)no2)c1 174168949 ITYPEFMGHLBGKR-SECBINFHSA-N 262.284 3.535 0 50 CHAA CCCc1cncnc1-c1cccc([C@H](C)OC)c1 426405185 SMZBUUCULJZAAG-LBPRGKRZSA-N 256.349 3.804 0 50 CHAA CCOC1CC2(CCN(Cc3cccc4[nH]ccc34)C2)C1 289731824 PVDDWXYRIKEQHK-UHFFFAOYSA-N 284.403 3.559 0 50 CHAA CC(=O)OC[C@@]12[C@H]3c4ccccc4[C@@H]1[C@@H]2c1ccccc13 253490590 JHQWQHZFZGIOGP-QGFMHUBQSA-N 276.335 3.576 0 50 CHAA CC(C)(C)OC(=O)N1CCC=C(c2ccnc3[nH]ccc23)C1 1875283513 VCRNIUDRBVFWIX-UHFFFAOYSA-N 299.374 3.587 0 50 CHAA Cc1coc(C(=O)O[C@H](c2ccccc2)c2cccnc2)c1 1875359828 QSONDZUHANPPNF-QGZVFWFLSA-N 293.322 3.929 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)C2=Cc3ccccc3[C@H]2C)o1 390832791 RFWWXQAKJBKANF-CHWSQXEVSA-N 281.355 3.966 0 50 CHAA CC(C)COc1cc(OC(F)(F)F)ccc1F 85476830 IPRSGQZXGBVGAQ-UHFFFAOYSA-N 252.207 3.759 0 50 CHAA in-vitro FC(F)(F)c1nnc(CSCc2ccco2)s1 585118482 QIXGCJHMDAUDIL-UHFFFAOYSA-N 280.296 3.583 0 50 CHAA Cc1occc1[S@@](=O)Cc1coc(-c2cccs2)n1 189611602 LAWZVCYBTPPWIR-IBGZPJMESA-N 293.369 3.612 0 50 CHAA COc1nc2ccccc2cc1-c1ccc(Cl)cn1 1875249866 GUKSUOTWHYJFQI-UHFFFAOYSA-N 270.719 3.959 0 50 CHAA COc1ccc(CNCc2ccc(C)cc2C)cc1 4997278 AFLQILKWQPJYQV-UHFFFAOYSA-N 255.361 3.602 0 50 CHAA CCOc1ccc(NC(=O)/C=C/c2cccs2)cc1 461445 UCMJUUMGSXVMLS-MDZDMXLPSA-N 273.357 3.799 0 50 CHAA COc1ccc(O)c(-c2n[nH]c3cccc(Cl)c23)c1 1772707169 RMYBDYIXFPJASK-UHFFFAOYSA-N 274.707 3.598 0 50 CHAA CC[C@@H](Nc1nc(C)ncc1Cl)c1ccc(C)cn1 1772705485 NKAVKUNGECPQDT-GFCCVEGCSA-N 276.771 3.705 0 50 CHAA O=C(NCc1ccccc1F)c1cc2c(s1)CCCC2 5630607 SKKFVMQCMHZSRN-UHFFFAOYSA-N 289.375 3.696 0 50 CHAA COc1ccc(C=Cc2cncc(C)n2)cc1SC 1857531813 UWKGLAYCWRRWCA-UHFFFAOYSA-N 272.373 3.686 0 50 CHAA CC[C@@H](NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2 13330738 DGLCENSKSVBONY-MUGCCGGLSA-N 298.430 3.806 0 50 CHAA C[C@H]1C[C@H](C)CN(CCC(=O)Nc2ccccc2Cl)C1 176529 MHSVFLHMGULLSY-STQMWFEESA-N 294.826 3.647 0 50 CHAA CC1(C)C(c2ccccc2)=N[C@@H](c2ccccc2)N1O 275535 KQBLVKCISLSHRC-MRXNPFEDSA-N 266.344 3.658 0 50 CHAA c1cc2c(cc1CNc1ccc3c(c1)CCC3)OCO2 280235 GPZIVVMHXFCIRW-UHFFFAOYSA-N 267.328 3.516 0 50 CHAA CCOc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 439344 FXYHIYPYDBTYNN-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2ccco2)c(C)c1 568405 OVTMVESATRNPGH-UHFFFAOYSA-N 272.348 3.687 0 50 CHAA O[C@H]1C=C(c2ccccc2)Sc2nc3ccccc3n21 1070320 SDSKRKVDMRVPLW-HNNXBMFYSA-N 280.352 3.674 0 50 CHAA Cc1ccc(C2=NNC(=O)[C@@H](c3ccc(Cl)cc3)C2)cc1 1397833 ZOFIHPIYIHANKX-OAHLLOKOSA-N 298.773 3.656 0 50 CHAA CCCCn1c2ccccc2n2c(C(=O)OCC)c(C)nc12 2066567 SBWGHHUUNAMHLS-UHFFFAOYSA-N 299.374 3.574 0 50 CHAA Cc1cc(C)nc(NC(=O)Cc2c(F)cccc2Cl)c1 2872556 QYDKYEWLCXWDNS-UHFFFAOYSA-N 292.741 3.672 0 50 CHAA COc1ccccc1OCCOc1ccc(C)c(C)c1 2985638 GQNDVFWGMNXSGR-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA C[C@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@H]1O 4375812 FAHFBUDMUKEFDS-AXUOBQJMSA-N 281.399 3.802 0 50 CHAA Cc1ccc2c(c1)sc1ncc(-c3ccccc3)c(=O)n12 4975143 JCOSNPLNUXTDEN-UHFFFAOYSA-N 292.363 3.885 0 50 CHAA COc1cc(CNCc2cccs2)cc(Cl)c1OC 5019269 CJTYFJFGYGRUAM-UHFFFAOYSA-N 297.807 3.709 0 50 CHAA Clc1cccc(Cl)c1OCCN1CCCCC1 5749329 ZLSIDNAMGJEDQV-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA Clc1cccc(-c2ccc(CNC[C@@H]3CCCO3)o2)c1 6697424 HJTPZEDYTAWLQR-AWEZNQCLSA-N 291.778 3.869 0 50 CHAA C[C@H]1CC[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C1 19608942 JZMSNXHBFBQKRJ-FYXZTFBWSA-N 284.447 3.506 0 50 CHAA COc1ccc(CNCc2ccccc2OC)cc1Cl 20928155 ZVKFKXMFFWLJIX-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA CN(C(=O)Cc1ccsc1)[C@H]1CCCc2ccccc21 45294111 FCGPTAXTVDSJHD-INIZCTEOSA-N 285.412 3.827 0 50 CHAA Cc1ccnc(C[C@H](C)N(C)C(=O)CC2=CCCCC2)c1 55413135 GVCKDWUYAIUVJO-HNNXBMFYSA-N 286.419 3.670 0 50 CHAA Cc1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1 72146801 IKZJTAZWENOXMA-DOTOQJQBSA-N 259.393 3.638 0 50 CHAA Cc1ccc(C23C[C@H]4C[C@@H](CC(CN)(C4)C2)C3)cc1 100481060 DSNJWBWIHZBKBY-QEFXCSQDSA-N 255.405 3.792 0 50 CHAA Cc1cc(C)n([C@H](C)c2nc(C3CCCCC3)no2)n1 113712599 GGBFPZZYVDLHMI-GFCCVEGCSA-N 274.368 3.540 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@@H](O)[C@@]12O 118935561 GPRSOKWELPYPCU-YDWBTVLJSA-N 292.463 3.895 0 50 CHAA Cc1[nH]nc2ccnc(NCc3ccc(Cl)cc3)c12 138601248 ONQCVWNDKNOILT-UHFFFAOYSA-N 272.739 3.532 0 50 CHAA Fc1cc(Br)ccc1OCC(F)(F)F 144989006 JABZDRNTWUGLNA-UHFFFAOYSA-N 273.023 3.529 0 50 CHAA C(=C/c1ccccc1OCc1ccccn1)\c1ccncn1 157291845 IKLHCIXHWKBDST-CMDGGOBGSA-N 289.338 3.621 0 50 CHAA Cc1cc(-c2ncccc2NC(=O)N[C@H]2C[C@@H]2C)cs1 189195619 YPJVTNABRWHVAA-ZANVPECISA-N 287.388 3.648 0 50 CHAA CC(=O)c1cc(Cl)c(Cl)c(OC(F)F)c1 263624889 UXKDNLHSDWSFFJ-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CC1(C)CC[C@H](c2nc(-c3ccc(F)cn3)no2)C1 331638616 XAWAHZFXTFKUJU-VIFPVBQESA-N 261.300 3.564 0 50 CHAA CC1(C)C[C@H](c2nc(C3CC3)no2)c2ccccc2O1 351182189 KFUYSDJACQSHGP-LBPRGKRZSA-N 270.332 3.640 0 50 CHAA Cc1ccc2ncccc2c1-c1cncc(C(C)(C)O)c1 426544929 FLOUAHMIHPTISM-UHFFFAOYSA-N 278.355 3.833 0 50 CHAA CCN(Cc1ccc(C)c2ncccc12)C[C@H]1CCCCO1 952987299 LFGFZGAQDVIGOX-QGZVFWFLSA-N 298.430 3.934 0 50 CHAA O[C@@H]1CCCC[C@H]1n1ccnc1-c1cccc2cccnc12 1875243628 PMTTZWLLMLEKDP-HZPDHXFCSA-N 293.370 3.574 0 50 CHAA COCCn1nc(C)c(-c2cccc(C(C)C)c2)c1C 1875354631 YWCFMEUPHPDLTE-UHFFFAOYSA-N 272.392 3.937 0 50 CHAA CCOc1ccccc1NC(=O)c1ccc(C)cc1 29223 YAKBDBYOSDUBPT-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Cc1cccc(N2C(=O)C=C(c3ccc(Cl)cc3)C2=O)c1 60398 KWOMJDGWBKLPLO-UHFFFAOYSA-N 297.741 3.605 0 50 CHAA Clc1ccc(OCc2nc3ccccc3[nH]2)cc1 99289 ITCRYYSSWFKZJM-UHFFFAOYSA-N 258.708 3.795 0 50 CHAA O=C(Oc1ccc(Cl)cc1)c1c(F)cccc1F 297253 AQUGJAIAJWQALG-UHFFFAOYSA-N 268.646 3.837 0 50 CHAA CC(C)Oc1ccc(C(=O)Nc2cccc(F)c2)cc1 308333 CWRSSBWQLCJHKA-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA CCO[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 431807 HTCPWJGLIRJFIX-INIZCTEOSA-N 282.343 3.537 0 50 CHAA CC[C@@H]1CCCCN1C(=O)c1ccc(SC)cc1OC 444128 NKEYXIITKGAPLM-GFCCVEGCSA-N 293.432 3.822 0 50 CHAA CCCS[C@@H](NC(=O)OCC)C(Cl)(Cl)Cl 2141202 UQDYKVHYXWKDIR-ZCFIWIBFSA-N 294.631 3.572 0 50 CHAA O=Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1 3883316 SBXWMOPSHGIWEN-UHFFFAOYSA-N 251.207 3.580 0 50 CHAA O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2 4195926 OVJKSYILENMGJN-UHFFFAOYSA-N 276.361 3.647 0 50 CHAA COc1ccccc1C(=O)N1CCCc2cc(C)ccc21 6690882 OQTRUQZTTPZTTD-UHFFFAOYSA-N 281.355 3.597 0 50 CHAA COc1ccc([C@H](C)NC(=O)Nc2ccccc2F)cc1 6741522 AWWAQUVRZLURCS-NSHDSACASA-N 288.322 3.717 0 50 CHAA CCCCCCOc1ccc(CCC(=O)O)cc1OC 8019600 PASMEGLJTMGRDI-UHFFFAOYSA-N 280.364 3.672 0 50 CHAA CC(C)C1=NO[C@H](c2nc([C@H](C)c3ccccc3)no2)C1 20911034 MPJYGMSIEBQEGI-RISCZKNCSA-N 285.347 3.695 0 50 CHAA CC(=O)OCC12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13 101045615 JHQWQHZFZGIOGP-QGLXBCBXSA-N 276.335 3.576 0 50 CHAA COc1ccccc1[C@@H]1C[C@H](C(F)F)n2nc(C)cc2N1 2783764 MNZIIUKZQPBOLD-NWDGAFQWSA-N 293.317 3.563 0 50 CHAA COC1(c2noc(-c3nc(C)sc3C)n2)CCCCC1 331524046 FLSNBUOMUIBVAN-UHFFFAOYSA-N 293.392 3.616 0 50 CHAA CCOC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1 74938113 BBSWQBQZKDJGRV-DHZHZOJOSA-N 291.347 3.610 0 50 CHAA C[C@@H]1CC[C@H](NC(=O)N2CC[C@@H]3CCCC[C@H]32)[C@H](C)C1 241132991 JNVMOAKWMPCOKZ-RBGFHDKUSA-N 278.440 3.785 0 50 CHAA Cc1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1 177412175 UFFTZPFLTAHKCB-UHFFFAOYSA-N 295.317 3.572 0 50 CHAA C[C@H](Nc1cccc(OC2CCCC2)c1)c1cnccn1 183080378 ULJJOSHIYJNSSJ-ZDUSSCGKSA-N 283.375 3.971 0 50 CHAA O=C(CCCCCn1cccc1)N1CCc2ccccc2C1 604419219 PFQWOEJBLAJPHT-UHFFFAOYSA-N 296.414 3.633 0 50 CHAA CC[C@H]1C=CCN1C(=O)Nc1ccc(OC)c(Cl)c1 822699279 NQPQMPDWAMSNSA-NSHDSACASA-N 280.755 3.531 0 50 CHAA Nc1ccnc(-c2ccc(C3CCCCC3)cc2)n1 71574892 KLYUXQWGQJWMLP-UHFFFAOYSA-N 253.349 3.774 0 50 CHAA COc1ccc(-c2cccc(CC(=O)O)c2)c(Cl)c1 74938320 LZVVTJZPQITTCW-UHFFFAOYSA-N 276.719 3.643 0 50 CHAA in-vitro CCCCc1n[nH]c2ccc(Br)cc12 74937911 ZDURTHFQVOZAKO-UHFFFAOYSA-N 253.143 3.668 0 50 CHAA in-vitro Cc1cscc1NC(=O)N(C[C@H](C)O)C1CCCCC1 273458288 PZMXEQYFHIRSDA-LBPRGKRZSA-N 296.436 3.604 0 50 CHAA O=C(COC1CCCCC1)OC1CCCCCCC1 170595132 GMZGLZCHDVPDHI-UHFFFAOYSA-N 268.397 3.992 0 50 CHAA O[C@H](c1ccccc1)c1ccccc1C(F)(F)F 2560495 RMAICPATZGPCIL-CYBMUJFWSA-N 252.235 3.787 0 50 CHAA in-vitro O[C@@H]1C[C@@H]2CN(Cc3ccccc3-c3ccccc3)C[C@@H]2C1 1775982518 RAPYOZNXLXQSIG-REPLKXPHSA-N 293.410 3.556 0 50 CHAA C[C@@H]1CN(Cc2cccc(F)c2)Cc2ccccc2O1 12163289 WJGHLLSXXZRHAB-CYBMUJFWSA-N 271.335 3.609 0 50 CHAA CCOc1ccccc1CCCNC(=O)Nc1ccccc1 13647704 KWBKARZJZCDHEU-UHFFFAOYSA-N 298.386 3.840 0 50 CHAA Cc1ccc(OCCc2c(C)n[nH]c2C)c(Cl)c1 15745896 OOJFPXSOABPZNW-UHFFFAOYSA-N 264.756 3.610 0 50 CHAA O=C(NC1CCCCC1)c1cccc(C(F)(F)F)c1 276322 VEJZPCMVCZDUIO-UHFFFAOYSA-N 271.282 3.768 0 50 CHAA Fc1cc2ncc(NC[C@H]3CCCC3(F)F)nc2cc1F 450735941 HCFYYQHKBGIXCN-MRVPVSSYSA-N 299.271 3.755 0 50 CHAA Cc1cc2c(cc1C)[C@@H](c1ccsc1)CC(=O)N2 91741 AZOHVYIQQDEUMN-GFCCVEGCSA-N 257.358 3.839 0 50 CHAA CC1(C)CN(C(=O)C[C@]23CCC[C@H]2C3)Cc2ccccc2O1 2325791546 NDTXFCBCFQLFJX-HNAYVOBHSA-N 299.414 3.767 0 50 CHAA Nc1nnc(SCc2cccc3ccccc23)s1 36153 FVZXNLYVWPHMAT-UHFFFAOYSA-N 273.386 3.566 0 50 CHAA in-vitro Cc1ccc(C)c(-c2csc(Nc3ncccn3)n2)c1 202152 DXPVHGPYKCKAJM-UHFFFAOYSA-N 282.372 3.961 0 50 CHAA CCOC(=O)c1c(-c2cccs2)csc1NC(C)=O 227393 TUXDPAMTMJHHDK-UHFFFAOYSA-N 295.385 3.612 0 50 CHAA O=C(Cc1cccs1)Nc1ccccc1C(F)(F)F 272359 VJNUJKKNWNXLPX-UHFFFAOYSA-N 285.290 3.948 0 50 CHAA C[C@@H]1CN(C(=O)Nc2ccccc2)C2(CCCCCC2)O1 406078 NXNWBPCCJHHBBQ-CQSZACIVSA-N 288.391 3.990 0 50 CHAA ClC1(Cl)C[C@@H]1CSc1nc2ccccc2[nH]1 462886 RBQXYGSWPOAGLK-SSDOTTSWSA-N 273.188 3.849 0 50 CHAA CC[C@H](NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1 1002372 BJGJQBVLSKEQMU-HNNXBMFYSA-N 299.370 3.585 0 50 CHAA O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2)n1 2563893 NFDUVSSDGPDOLR-UHFFFAOYSA-N 273.235 3.527 0 50 CHAA in-vitro COc1cc(C)ccc1OCCOc1ccccc1C 2985253 APSMHFDIWAIFRK-UHFFFAOYSA-N 272.344 3.770 0 50 CHAA O=C(CSc1nc2ccccc2[nH]1)c1ccc(F)cc1 3076083 RUYDNBJGEQMPJK-UHFFFAOYSA-N 286.331 3.677 0 50 CHAA CC(C)(C)c1ccc(OCCN2CCCCC2)cc1 4989872 OXDMGSINDGYSSU-UHFFFAOYSA-N 261.409 3.849 0 50 CHAA Cc1ccc2nc(NC(=O)c3ccccc3)sc2c1 6682037 AIHUCKUVUVNATJ-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA CCCCC(=O)Nc1ccc(N2CCCCC2)c(F)c1 16578426 NBWGPMRAJQQDOO-UHFFFAOYSA-N 278.371 3.945 0 50 CHAA COc1ccc(CCN(C)C2CCC(C)CC2)cc1OC 16663214 SURJYQUJWKJSEO-UHFFFAOYSA-N 291.435 3.757 0 50 CHAA Fc1ccc(CC2CCN(Cc3nccs3)CC2)cc1 19146749 YMDQVNUFUAWZBF-UHFFFAOYSA-N 290.407 3.737 0 50 CHAA Cc1ccsc1CN1CCC[C@H]1c1c(C)noc1C 21720415 XFWJTMCZZXMERQ-ZDUSSCGKSA-N 276.405 3.998 0 50 CHAA O=C(OCCC1=CC=CC=CC=C1)c1ccc([N+](=O)[O-])cc1 45027831 NCFRRLYQWSUEKO-UHFFFAOYSA-N 297.310 3.750 0 50 CHAA CCCCN(Cc1ccco1)Cc1cccc2c1OCO2 55212100 HKTLQTKIDSPVBH-UHFFFAOYSA-N 287.359 3.811 0 50 CHAA CC(C)N(CCc1ccccc1)C(=O)[C@@H]1CC=CCC1 67878548 JXGQEMAIIFHHDA-QGZVFWFLSA-N 271.404 3.822 0 50 CHAA CN1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)no1 67954808 OZXMPGORXVTSPL-NSHDSACASA-N 297.280 3.522 0 50 CHAA CCOc1ccc(Cl)cc1-c1cccc(F)c1C(N)=O 96139256 FDSATRJHFZJKJI-UHFFFAOYSA-N 293.725 3.644 0 50 CHAA CC1(C)C[C@H]1C(=O)NCc1cc(F)ccc1C(F)(F)F 97742680 SVDPQQAIFDWCEZ-NSHDSACASA-N 289.272 3.507 0 50 CHAA C[C@H](c1ccon1)N(C)Cc1ccc2c(c1)CC(C)(C)O2 215766114 PALXGRPHTDTEDN-GFCCVEGCSA-N 286.375 3.581 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(F)cc1F 239331285 KKOHVEHWRFJRGR-ISTVAULSSA-N 267.319 3.519 0 50 CHAA O=[S@@](c1ccccc1)[C@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2 247329443 OITBQIGRFXNGRO-MEYIFHIZSA-N 284.424 3.929 0 50 CHAA Fc1c(Br)c(Cl)cc2c(Cl)ncnc12 261507954 OETZGFXDAJQFQG-UHFFFAOYSA-N 295.926 3.838 0 50 CHAA CC(C)[C@H](C(=O)Nc1cccc2ncccc12)n1cccc1 263588807 YPFZKGDMYASAJC-QGZVFWFLSA-N 293.370 3.872 0 50 CHAA Cc1ccc([C@@H](NC2CCOCC2)c2cccnc2)cc1C 534631020 FHLBISIRQZTILH-LJQANCHMSA-N 296.414 3.556 0 50 CHAA COC(=O)c1ccc2c(c1)C(C)(C)c1ccccc1-2 575448855 JNUXXZIJZIJCDG-UHFFFAOYSA-N 252.313 3.780 0 50 CHAA Cc1ccnc(COc2cccc3c2[C@@H](O)CC(C)(C)O3)c1 810011343 TZXQIDMIPLRPLQ-AWEZNQCLSA-N 299.370 3.564 0 50 CHAA C=CC(=O)NC1(c2ccc(Cl)cc2)CCCCC1 1120461017 VMPQFYUWYCTPFY-UHFFFAOYSA-N 263.768 3.802 0 50 CHAA C[C@@H]1CCCC[C@@H]1C(=O)NCCc1cccc(Cl)c1 1348593354 XZZMWXGXYWTYTL-DOMZBBRYSA-N 279.811 3.825 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1ccc2c(c1)CN(C)C2=O 1772813651 MEKSKBIGWBXGRI-UHFFFAOYSA-N 287.746 3.607 0 50 CHAA CC=CCSCc1nnc(-c2ccccc2OC)o1 1857533063 BGESARQVQLMGIK-UHFFFAOYSA-N 276.361 3.555 0 50 CHAA CCn1ncnc1N1CCC[C@H](CCCc2ccccc2)C1 2325841583 ALMZTUKCHOPCIC-KRWDZBQOSA-N 298.434 3.537 0 50 CHAA CCCn1ncc(-c2ocnc2Cc2ccccc2)c1C 2356146037 OROOADSXHDDBML-UHFFFAOYSA-N 281.359 3.847 0 50 CHAA Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCC4 95225 ILJICEVCHRZSOT-UHFFFAOYSA-N 268.312 3.953 0 50 CHAA biogenic CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1 364565 VEXWLEPNRUKBDY-AWEZNQCLSA-N 297.354 3.604 0 50 CHAA Cc1cc(C(=O)NCc2cccc(Cl)c2)cs1 1055438 DFONEUBPJBMKDN-UHFFFAOYSA-N 265.765 3.640 0 50 CHAA CCc1ccc(C2=NN(C(C)=O)[C@@H](c3ccco3)C2)cc1 1077182 INLHUJOPRREWHD-MRXNPFEDSA-N 282.343 3.540 0 50 CHAA CCc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 1640144 LZNNINLXGNBMDQ-UHFFFAOYSA-N 270.332 3.902 0 50 CHAA O=P(O)(OCc1ccccc1)OCc1ccccc1 1655964 HDFFVHSMHLDSLO-UHFFFAOYSA-N 278.244 3.520 0 50 CHAA in-vitro COC(=O)Nc1c(O)cc(Cl)c(Cl)c1Cl 1882565 OKBKDPYFCHFEDF-UHFFFAOYSA-N 270.499 3.531 0 50 CHAA CC(C)OC(=O)c1cccc(-c2cccc(C=O)c2)c1 2528969 JUCNMNSOYCGOMN-UHFFFAOYSA-N 268.312 3.731 0 50 CHAA Cc1cccc(OCCCc2c(C)n[nH]c2C)c1C 2885632 YHVFAIZVZOZIGT-UHFFFAOYSA-N 258.365 3.655 0 50 CHAA Cc1cc(C)c(N2Cc3ccccc3C2=N)c(C)c1 3111506 MZSXBQOKWYMTHZ-UHFFFAOYSA-N 250.345 3.957 0 50 CHAA NCCCCc1c(-c2ccccn2)[nH]c2ccccc12 3690202 ARKKMQBKAYOBNA-UHFFFAOYSA-N 265.360 3.511 0 50 CHAA Cc1c(F)cccc1NC(=O)[C@@]1(C)CC1(Cl)Cl 4624757 MZHHTMMIIBKMPQ-LLVKDONJSA-N 276.138 3.657 0 50 CHAA Cc1ccc(-n2c(S)nnc2-c2ccccc2)c(C)c1 5687724 NSQXUPSORXAAKZ-UHFFFAOYSA-N 281.384 3.840 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 13298489 ULAADVBNYHGIBP-QQXKLLMISA-N 286.415 3.912 0 50 CHAA O=C(O)c1ccc(NCc2cccs2)cc1Cl 16578174 KEFSAQJICXMIDM-UHFFFAOYSA-N 267.737 3.712 0 50 CHAA COc1ccc(C)cc1[C@H](CCO)c1ccccc1 16696726 OCGTUTJXBDQGKL-OAHLLOKOSA-N 256.345 3.518 0 50 CHAA Cc1cccc(Cc2cc(C)cc(C)c2[S@](=O)O)c1 19865138 HEAVPNMPOMHCRO-UHFFFAOYSA-N 274.385 3.783 0 50 CHAA Cc1cc(C(=O)OC(C)(C)C)ccc1Br 36473461 RIHBTHGKWXRWQX-UHFFFAOYSA-N 271.154 3.713 0 50 CHAA in-vitro Cc1ccc([C@H](C)CCN2CC(c3ccccn3)C2)o1 72169157 LPZOEIHITLVMOB-CYBMUJFWSA-N 270.376 3.576 0 50 CHAA CCc1cc(-c2cccc3ccnn23)ccc1NC(C)=O 72174092 QBXQOJSZRKENFE-UHFFFAOYSA-N 279.343 3.522 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(Cl)nc1 72211448 LOICPKCCFXHAID-LLVKDONJSA-N 282.771 3.807 0 50 CHAA Clc1ccc2[nH]c(CNc3ccc4cc[nH]c4n3)nc2c1 72408567 JFJHTXMGRQHNGJ-UHFFFAOYSA-N 297.749 3.705 0 50 CHAA CC(C)c1cc(N2CCC[C@H](c3ccccc3)C2)ncn1 95359524 DNMMJXOLHOMJGM-INIZCTEOSA-N 281.403 3.984 0 50 CHAA Cc1ccc2nc([C@@H](C)Nc3nnc(C4CCC4)o3)[nH]c2c1 95377857 GXHQDTSRKIZKRF-SNVBAGLBSA-N 297.362 3.695 0 50 CHAA C[C@H](N[P@@](C)(=O)c1ccccc1)c1ccccc1 101013541 FWGLYSIXSWYMEO-UGSOOPFHSA-N 259.289 3.571 0 50 CHAA CN(C)C[C@H]1CCOC1(c1ccccc1)c1ccccc1 113266368 BOTHKNZTGGXFEQ-GOSISDBHSA-N 281.399 3.528 0 50 CHAA in-vitro CC(=O)c1ccc2ccccc2c1I 197408634 QPSMPFQFWJCQQL-UHFFFAOYSA-N 296.107 3.647 0 50 CHAA CCc1nnc(CN(CC)CC[C@H](C)c2ccccc2)o1 215894143 RCTKEJTYAXRBEX-AWEZNQCLSA-N 287.407 3.648 0 50 CHAA c1ccc2oc(CN3CCOC4(CCCC4)C3)cc2c1 215928864 JSLUBVHZQVAUTR-UHFFFAOYSA-N 271.360 3.578 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1cccc2[nH]ccc12 218536549 OJZRHJPVLNHFJB-MDZDMXLPSA-N 262.312 3.820 0 50 CHAA Oc1ccc(F)cc1-c1cnc(C(F)(F)F)s1 236565081 URMVZVWKDWFQAC-UHFFFAOYSA-N 263.215 3.674 0 50 CHAA COc1cc([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)ccc1O 245380187 SOHWVJPJRLXISV-HHDVCZDOSA-N 288.387 3.937 0 50 CHAA CO[C@@H](C)C(=O)N(C1CCCC1)[C@@H](C)c1ccccc1 328595373 SOVVWABKADNPLR-KBPBESRZSA-N 275.392 3.554 0 50 CHAA CCc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)n[nH]1 426623195 IVVFLKIISGGJOF-CYBMUJFWSA-N 284.407 3.581 0 50 CHAA COc1cccc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1C 667576667 RXIOXJMVXSQQFM-MRXNPFEDSA-N 295.382 3.633 0 50 CHAA Cc1cccc(CCN[C@H](C)/C=C/c2cccs2)n1 952876584 CHZVPNHAIZWDQT-MMQHEFTJSA-N 272.417 3.686 0 50 CHAA CC(C)SCc1nnc2sc(-c3cccs3)nn12 1775972359 ZVBVONDKZKULOA-UHFFFAOYSA-N 296.446 3.556 0 50 CHAA C[C@H](Nc1ncc(Cl)c(O)n1)c1cc2ccccc2o1 1875256612 ZKSFBXCDZJMUBA-QMMMGPOBSA-N 289.722 3.755 0 50 CHAA COc1ccc([C@@H](C)C(=O)Nc2ncc(C)s2)c(C)c1 2325789670 FGZYYDDHVBRIQM-LLVKDONJSA-N 290.388 3.511 0 50 CHAA Cc1cc(C)c(S(=O)(=O)Nc2ccccc2F)c(C)c1 29441 CRDOUDVYCYWRHC-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)Oc1ccccc1C 38479 PSDRESCCXWVBMC-UHFFFAOYSA-N 290.746 3.941 0 50 CHAA CCc1cccc(C)c1NC(=O)COc1ccccc1 128328 GFPXVATURZTYJF-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA COc1cccc(NC(=O)COc2c(C)ccc(C)c2C)c1 144549 HDMLAEWUDBANHD-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA COc1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1 304123 VGOCZGSMTCPPJL-CYBMUJFWSA-N 269.344 3.828 0 50 CHAA CC(C)n1c([C@H](O)c2ccccc2)nc2ccccc21 305315 CCGMKVCKAXTOGX-MRXNPFEDSA-N 266.344 3.699 0 50 CHAA CCc1ccc(OCc2cc(C=O)ccc2OC)cc1 335394 GMWNLVGQWJXMFT-UHFFFAOYSA-N 270.328 3.649 0 50 CHAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(C)cn2)C1(C)C 448545 NAGQIYUNSNZTJQ-OCCSQVGLSA-N 258.365 3.567 0 50 CHAA O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1 621250 CIIUSKHECPKUNO-UHFFFAOYSA-N 295.338 3.512 0 50 CHAA CCCC(=O)N(C1=C[C@H]2CC[C@@H](C1)N2C)c1ccccc1 978299 SYSPQRFVFQBMND-CVEARBPZSA-N 284.403 3.570 0 50 CHAA COc1ccc2[nH]c(-c3cc(C)c(C(=O)O)c(C)n3)cc2c1 2356151377 GEVLYPCRZHZCGJ-UHFFFAOYSA-N 296.326 3.554 0 50 CHAA C[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc2ccccn12 2356167019 GFLPFOATANISBP-CYBMUJFWSA-N 296.345 3.912 0 50 CHAA Cc1cnc(NC(=O)CCCc2c[nH]c3ccccc23)s1 3398287 OPHXZWDCDGIIHP-UHFFFAOYSA-N 299.399 3.894 0 50 CHAA CN1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12 3779249 JCXOJXALBTZEFE-GFCCVEGCSA-N 293.208 3.567 0 50 CHAA in-vitro O=C(CSc1ccccc1)Nc1cc(F)cc(F)c1 4814528 SDEBNWGDMHIDBS-UHFFFAOYSA-N 279.311 3.696 0 50 CHAA Cc1ccc(SCCNC(=O)c2ccccc2F)cc1 4838238 FNXPIQYSWSTTRJ-UHFFFAOYSA-N 289.375 3.656 0 50 CHAA CC(C)(C)OC(=O)NCCCCCCCCCC(=O)O 6186790 DUNPXMOBBKBKHK-UHFFFAOYSA-N 287.400 3.717 0 50 CHAA in-vitro O=C(NCCc1cccs1)Nc1ccc(Cl)cc1 6701199 GOTKACBYTSNYTK-UHFFFAOYSA-N 280.780 3.766 0 50 CHAA Cc1cccc(CCCNC(=O)Nc2ccccc2)c1 10110613 PELGDABLIIZUIY-UHFFFAOYSA-N 268.360 3.749 0 50 CHAA CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1 1388881 YOSCRJPSFMTEEB-UHFFFAOYSA-N 279.796 3.772 0 50 CHAA COCCN(C/C=C/c1ccccc1)Cc1cccc(O)c1 55282563 MJQDNPAPXUEQBA-UXBLZVDNSA-N 297.398 3.554 0 50 CHAA CCSCCN(Cc1ccc(CO)o1)C1CCCCC1 55090971 ILKDWXZGFZZCHF-UHFFFAOYSA-N 297.464 3.660 0 50 CHAA Cc1ccc(F)c(-c2ncccc2NC(=O)C(C)C)c1 67846818 DRRCMRDANKTLBL-UHFFFAOYSA-N 272.323 3.791 0 50 CHAA CO[C@H](Sc1ccccc1)[C@H](O)C1CCCCC1 43199028 MWQRWGXOBCUYGD-HUUCEWRRSA-N 266.406 3.692 0 50 CHAA COCCCC(=O)N(C)[C@H](c1ccccc1Cl)C(C)C 113075741 UXVJUWWUPOKKIN-INIZCTEOSA-N 297.826 3.922 0 50 CHAA c1ccc(-c2ncc(CN3CCCCCC3)cn2)cc1 220185677 YIIYJLRCSOFTRY-UHFFFAOYSA-N 267.376 3.520 0 50 CHAA CCOC(=O)[C@@H](CC)Oc1c(Cl)cccc1Cl 6603639 QXSKJRXYOROXCZ-SNVBAGLBSA-N 277.147 3.714 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(-c3nc(C)no3)c2)cc1 33012762 YXAOCKBTNRDTAE-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA O=C(Nc1ccc(F)cc1F)OCc1ccccc1 77011483 JSAYKGNHIVNWPQ-UHFFFAOYSA-N 263.243 3.714 0 50 CHAA C[C@@H]1CC/C(=C/c2nc([C@@H]3COc4ccccc4O3)no2)C1 333059262 AWYJMQVUBLBJCG-CXFBHLDASA-N 298.342 3.786 0 50 CHAA Oc1cn(-c2ccc(F)cc2)nc1-c1ccc(F)cc1 215850925 VWCQGEVTPTUSFR-UHFFFAOYSA-N 272.254 3.523 0 50 CHAA COc1ccccc1Nc1ccnc2ccccc12 41055531 POQHESFWBMWVJY-UHFFFAOYSA-N 250.301 3.987 0 50 CHAA O=C1c2cccc3cccc(c23)N1Cc1nccn1C1CC1 95367325 WLCHTOILZXLYSL-UHFFFAOYSA-N 289.338 3.532 0 50 CHAA CC(=O)c1ccc(Br)c(Br)c1F 263625048 WGSAGOWNFVIHJD-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CCC1(NCc2cc3c(O)cccc3s2)CCOCC1 894415985 UMOMRRRLNXSEEA-UHFFFAOYSA-N 291.416 3.656 0 50 CHAA COc1ccccc1CCNCc1ccc(SC)cc1 19720351 NQFBWRTTXGVMTI-UHFFFAOYSA-N 287.428 3.749 0 50 CHAA Cc1nc2ccccc2n1CCN1CCC[C@@H]1c1ccc[nH]1 170592511 IZIBNMDOTVZFQT-QGZVFWFLSA-N 294.402 3.510 0 50 CHAA O=C(Nc1cncc(Cl)c1Cl)c1cccs1 225560069 PAIRUDIPJQADPJ-UHFFFAOYSA-N 273.144 3.702 0 50 CHAA Cc1cscc1CN[C@@H]1CCCc2ccc(O)cc21 225452080 NTCAPZHRYKJTLI-MRXNPFEDSA-N 273.401 3.929 0 50 CHAA COc1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1 302622 BPYJDBLDFPYEMS-UHFFFAOYSA-N 295.382 3.715 0 50 CHAA Cc1c(F)cccc1NC(=O)c1cc2ccccc2n1C 6659427 PNRLOHFGMDMKHY-UHFFFAOYSA-N 282.318 3.878 0 50 CHAA Cc1ccc(SCc2nc(C)c(C)n2C)cc1C 2325819197 CMNDSALPHQXMMY-UHFFFAOYSA-N 260.406 3.946 0 50 CHAA CC(C)c1[nH]c2ccccc2c1C(=O)c1cccnc1 1801 SOOXXPIIPHUERK-UHFFFAOYSA-N 264.328 3.917 0 50 CHAA in-man O=C(Nc1ccccc1Cl)N1CCc2ccccc2C1 380133 RPSYHIFTOLWXNU-UHFFFAOYSA-N 286.762 3.930 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)C1CCCCC1 409051 OCVIZZBSKQAFOD-CQSZACIVSA-N 259.393 3.704 0 50 CHAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CCCC1 1124912 WNHMEADERMXPSU-ZDUSSCGKSA-N 289.419 3.810 0 50 CHAA CCCCCNC(=O)c1ccc(Cl)cc1Cl 1867056 QLFOKAOJSCZXRM-UHFFFAOYSA-N 260.164 3.913 0 50 CHAA Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1 2205497 NNKREQOEPILALQ-UHFFFAOYSA-N 266.344 3.585 0 50 CHAA CCN(CC)CCCCCOc1ccccc1F 2880577 DVCJXMGJKRQPKI-UHFFFAOYSA-N 253.361 3.717 0 50 CHAA CCCC[C@H](CC)COc1cc(C=O)c(OC)cc1C=O 5019807 UORXCQDFXKKDOV-ZDUSSCGKSA-N 292.375 3.915 0 50 CHAA COCCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 8723086 NACUMFQELHAGLJ-UHFFFAOYSA-N 299.370 3.581 0 50 CHAA CSCCC(=O)N1CCC[C@H](CCc2ccccc2)C1 12076076 SHQKKVNMEDGNDS-MRXNPFEDSA-N 291.460 3.611 0 50 CHAA CC(C)c1ccc(OC/C=C/Cn2ccnc2)cc1 12383034 BRVDNYXYADHZLW-ONEGZZNKSA-N 256.349 3.642 0 50 CHAA Cc1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)c(Cl)c1 16247717 MBDOBPOTRVDBQP-OKILXGFUSA-N 297.826 3.527 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1C 31112593 BIZXLPTYEIGCCT-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA Ic1ccc(OC2CCCC2)cc1 34537805 FWCPJYISPKFKQG-UHFFFAOYSA-N 288.128 3.613 0 50 CHAA Cn1c(NCc2cccs2)nc2c(Cl)cccc21 170596733 YVBNJJXYHIROKD-UHFFFAOYSA-N 277.780 3.900 0 50 CHAA O=C([C@@H]1CC=CCC1)N1CC[C@@H](c2c(F)cccc2F)C1 184934186 JCKOIEVMABGXKO-CHWSQXEVSA-N 291.341 3.637 0 50 CHAA Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(=N)N 255188362 JOEOVNGOJVCYIV-UHFFFAOYSA-N 268.238 3.558 0 50 CHAA O=C(O)CCCCc1ccc(F)c(Br)c1F 691557837 FSYBMNZTHFENNZ-UHFFFAOYSA-N 293.107 3.525 0 50 CHAA Cc1ccc(-c2ccc3sc(C)nc3c2)c(N)n1 1875247599 XUSKQRISMNDRPB-UHFFFAOYSA-N 255.346 3.557 0 50 CHAA CC(C)[C@H]1CCC[C@@H]1NC(=O)c1nc(C(C)(C)C)co1 1875356450 LAYXKFWQZDSTBG-NEPJUHHUSA-N 278.396 3.527 0 50 CHAA CC(C)[C@H](NCc1ccccc1)c1cccc(C=O)c1 1875390128 NYEJNRSOYUXXKD-SFHVURJKSA-N 267.372 3.986 0 50 CHAA O=Cc1ccc(-c2ccc(Br)cc2)o1 35812 QRTAOOSYSVHQGT-UHFFFAOYSA-N 251.079 3.522 0 50 CHAA biogenic,in-vitro CC(C)COc1ccc2c(c1)c1c(n2C)C(=O)CCC1 97310 QINHLMIHVPKZNT-UHFFFAOYSA-N 271.360 3.732 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@H]1O[C@@H]1c1ccccc1 157980 WDBQFPCVLLFPRH-HUUCEWRRSA-N 258.704 3.663 0 50 CHAA Cc1cc(C(=O)N[C@@H](C)C2CC2)c(Cl)cc1Cl 189257 IORKMUFUDJDTLF-QMMMGPOBSA-N 272.175 3.830 0 50 CHAA Cc1ccc(C(=O)O)cc1NC(=O)c1cccc(Cl)c1 233222 KXBCBTSYLYWCBL-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA COc1ccccc1C(=O)N[C@@H](C)c1cc(C)ccc1C 371383 ZKKLCCQMZCDYAI-AWEZNQCLSA-N 283.371 3.803 0 50 CHAA CC(=O)C[C@H](CC(=O)Nc1ccccc1)c1ccccc1 375009 OBQFQZVVLVRZQM-MRXNPFEDSA-N 281.355 3.778 0 50 CHAA C[C@H](C(=O)O)c1ccc(OCc2ccccc2)c(F)c1 395761 UEXOQSABTFUOOR-NSHDSACASA-N 274.291 3.593 0 50 CHAA CC1(C)C(C(=O)Nc2ccc(Cl)cc2)C1(C)C 409445 YKNMQNRLSZVSMY-UHFFFAOYSA-N 251.757 3.961 0 50 CHAA CN(C(=O)CC(=O)c1ccccc1)c1ccc(Cl)cc1 409917 QVEBOTYSBUHWHA-UHFFFAOYSA-N 287.746 3.576 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)NCCc1ccccc1 443858 GEXAAZQYMKEHAN-CQSZACIVSA-N 285.412 3.526 0 50 CHAA Cc1ccc(CNC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1 463329 QYDHJSCBZOXZLT-MRXNPFEDSA-N 297.398 3.696 0 50 CHAA CC[C@@H](C(=O)Nc1ccc(C)cn1)c1ccccc1 1006305 FEEUMJRMNCKTJH-CQSZACIVSA-N 254.333 3.522 0 50 CHAA CC(=O)c1ccc(NCCC(=O)c2ccc(C)cc2)cc1 1079478 MAXGUMKWYWOFFV-UHFFFAOYSA-N 281.355 3.883 0 50 CHAA O=Cc1cn(-c2ncccc2C(F)(F)F)c2ccccc12 1392912 NXLKUMCXCXSPQE-UHFFFAOYSA-N 290.244 3.857 0 50 CHAA Cc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1 2487919 AADZTPCEHBQRGA-IRXDYDNUSA-N 290.370 3.733 0 50 CHAA Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 2528991 DAISNZDCSZJLRW-UHFFFAOYSA-N 253.223 3.834 0 50 CHAA CC[C@H](C)NCCCOc1ccccc1Br 2823208 PHFQKJYHBLEBKI-NSHDSACASA-N 286.213 3.606 0 50 CHAA O=C(O)CCC(=O)c1ccc(-c2ccc(F)cc2F)cc1 3602059 IIMOBFFVEGJVHQ-UHFFFAOYSA-N 290.265 3.679 0 50 CHAA Cc1ccc2nc(-c3cc4ccccc4oc3=O)[nH]c2c1 4074271 JDXINSHDZIWQKE-UHFFFAOYSA-N 276.295 3.645 0 50 CHAA Cc1ccccc1N[C@@H]1SC(=O)N(c2ccccc2)C1=O 4748381 QURQSALPGFMTFN-CQSZACIVSA-N 298.367 3.633 0 50 CHAA S=C1CC(c2ccccc2)=Nc2ccccc2N1 5336371 FXJFEZPRBYYKHS-UHFFFAOYSA-N 252.342 3.950 0 50 CHAA CC[C@@H](C(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1 6700512 XCBGJQFWRWFKFO-OAHLLOKOSA-N 279.343 3.695 0 50 CHAA Nc1ccccc1C(=O)Nc1cccc(Cl)c1Cl 19675460 UCTOUDJILKXVCQ-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA COc1ccc2c(Nc3ccccc3)ccnc2c1 54202351 AAFNUOALMBXNLV-UHFFFAOYSA-N 250.301 3.987 0 50 CHAA COc1cccc(OC)c1-c1n[nH]c2ccc(C)cc12 67894789 JPSRSXGKADYESF-UHFFFAOYSA-N 268.316 3.556 0 50 CHAA CC(=O)Nc1c(Cl)cc(Br)cc1Cl 70224110 VLEHCDVPBFIQSK-UHFFFAOYSA-N 282.952 3.714 0 50 CHAA CCOc1cc(Br)cc(Br)c1F 71792150 AHTKIFYFQKDHKN-UHFFFAOYSA-N 297.949 3.749 0 50 CHAA COc1nc2ccccc2cc1-c1cc(C(C)C)ncn1 97295351 KICGJFJRNAVPOL-UHFFFAOYSA-N 279.343 3.824 0 50 CHAA Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@@H]1[C@@H](C2)C1(C)C 100491074 GRTNSMJZOUBADB-HVHMOWFCSA-N 292.382 3.841 0 50 CHAA Cc1ccc([C@H]2CN(CCC(F)(F)F)CCO2)c(C)c1 225431884 IVGAGQFJDYONSM-CQSZACIVSA-N 287.325 3.629 0 50 CHAA C[C@H]1C[C@H](C)N(C(=O)c2cc(-c3ccccc3)on2)[C@H](C)C1 239030797 CITMQXUHLUOKSO-ZSOGYDGISA-N 298.386 3.991 0 50 CHAA Cc1ccccc1[C@@H](NC(=O)CC1CCC1)c1ccncc1 299776015 NCCGFIWZPDAVJE-IBGZPJMESA-N 294.398 3.786 0 50 CHAA CC[C@@](C)(O)CN1CCC(c2cccc3cnccc23)CC1 365103559 ZUIHUHGPKAEOHP-LJQANCHMSA-N 298.430 3.575 0 50 CHAA COc1cccc(N(C(=O)[C@H]2CCCO2)c2ccccc2)c1 585124478 FDQQKQFVOAUEJG-QGZVFWFLSA-N 297.354 3.539 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@H]2c2ccncc2)C1(C)C 637296727 PQTMGZUXTMNYRW-IXDOHACOSA-N 298.430 3.984 0 50 CHAA Cc1csc(-c2noc(-c3csc(C)c3)n2)n1 685311316 ZDZLCGULMABBIK-UHFFFAOYSA-N 263.347 3.538 0 50 CHAA CCOc1ccc([C@H](CC)Nc2cncc(C)n2)cc1 1529104320 NRAWJOQHHWTHRS-HNNXBMFYSA-N 271.364 3.747 0 50 CHAA Fc1cc(OC[C@@H]2C[N@]2C2CCC2)cc(-c2cccnc2)c1 1875380127 GBTCBHZPPNMGBM-LAUBAEHRSA-N 298.361 3.503 0 50 CHAA CC(C)c1cnc(-c2ccc(NC(=O)C34CC3C4)cc2)o1 2325898204 WTHZKESTJYACDV-UHFFFAOYSA-N 282.343 3.814 0 50 CHAA COc1ccccc1C(=O)Nc1cccc2nc(C)ccc12 192765 NKRINXXALBVJDP-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA O=C1C[C@@H](c2cccnc2)c2c(ccc3ccccc23)N1 196089 AATDNBQJIGRWJB-HNNXBMFYSA-N 274.323 3.709 0 50 CHAA CC(C)COc1ccc([C@H](O)c2ccccc2)cc1 284545 OKODQRDLCOIERQ-QGZVFWFLSA-N 256.345 3.803 0 50 CHAA Brc1ccc(Cn2cnc3ccccc32)cc1 305432 WEFVHHCZEFZEPB-UHFFFAOYSA-N 287.160 3.847 0 50 CHAA COc1cccc(OC(=O)Nc2ccc(F)cc2F)c1 398601 HXECYBURFRVRFE-UHFFFAOYSA-N 279.242 3.584 0 50 CHAA c1ccc(C(CNc2ncccn2)c2ccccc2)cc1 433033 QPRFNAPZKAGURD-UHFFFAOYSA-N 275.355 3.721 0 50 CHAA O=C1[C@@H](c2ccc(F)cc2)CSc2nc3ccccc3n21 453379 PUFZYEVDZXDVFJ-GFCCVEGCSA-N 298.342 3.705 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)c1 575918 SXNKOIYZOLSHOY-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CCOc1ccc(NC(=S)Nc2ccc(C)cn2)cc1 612096 HVFCTUKVFULOCW-UHFFFAOYSA-N 287.388 3.598 0 50 CHAA COc1ccc(-c2nc3ccccc3o2)cc1OC 4030542 WMXBQSRSJSTSOW-UHFFFAOYSA-N 255.273 3.512 0 50 CHAA CC(=O)C(C(C)=O)[C@H]1c2ccccc2Oc2ccc(F)cc21 4702203 ZXSIIYOGAZGASR-SFHVURJKSA-N 298.313 3.858 0 50 CHAA Cc1c(Cl)cccc1NC(=O)NCc1ccccc1 6731465 AVWSDUCBFJXJMQ-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA C[C@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(F)cc1F 16552062 QGPQLXNHPQBKJJ-AOOOYVTPSA-N 268.307 3.760 0 50 CHAA COC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1 16580233 POAKHGSFZIXMHY-UHFFFAOYSA-N 282.752 3.950 0 50 CHAA Fc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1 19300567 XRGMJPZNCWYTRL-INIZCTEOSA-N 266.319 3.542 0 50 CHAA biogenic Cc1ccc(OCc2occc2-c2nc(C3CC3)n[nH]2)cc1 65504462 IVTIOAGUEWEDTE-UHFFFAOYSA-N 295.342 3.830 0 50 CHAA C[C@@H]1CC[C@H]2[C@@H](C1)C2(Br)Br 71785768 ZKKZGKGYJKYXDZ-DSYKOEDSSA-N 267.992 3.539 0 50 CHAA O=C(Nc1ccc2ncccc2c1)c1cccc2[nH]ccc12 128537669 OMEQJACVTYNLQT-UHFFFAOYSA-N 287.322 3.968 0 50 CHAA Cc1cccc2c1ncn1nc(C3CCCCC3)nc21 170614849 BEWPTGFLXMAZAX-UHFFFAOYSA-N 266.348 3.634 0 50 CHAA COc1ccc2c(OCc3ccc(C)nc3C)ccnc2c1 185373748 RSWFBVCSIBRGBZ-UHFFFAOYSA-N 294.354 3.834 0 50 CHAA C[C@H]1COCC[C@H]1c1nc(-c2ccccc2Cl)no1 194895460 VNUBKHVKUDADAI-VHSXEESVSA-N 278.739 3.530 0 50 CHAA C[C@H]1CCCC[C@@H]1OCC(=O)N1C[C@H](C)CCC[C@@H]1C 252515557 LNWXUPKUVXVJTR-UGUYLWEFSA-N 281.440 3.619 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N(Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 252517215 BZZXZXRGDZWMQH-FIXIBIHLSA-N 273.376 3.550 0 50 CHAA CC[C@@H](NC1CC(C)(c2ccccc2)C1)[C@H]1CCCO1 253424800 KYAICWIVWVWVMJ-QLOLRVAOSA-N 273.420 3.654 0 50 CHAA C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 257356722 JXQJDYXWHSVOEF-NNIGNNQHSA-N 286.415 3.999 0 50 CHAA CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@@H]2C[C@@H]2C2CC2)o1 299746877 BNERKZPRJDEXLZ-LOWDOPEQSA-N 276.380 3.502 0 50 CHAA CC(C)n1cc(NC(=O)CCCc2ccc(F)cc2)cn1 580960639 TYGHVEJMBSAONZ-UHFFFAOYSA-N 289.354 3.565 0 50 CHAA Cc1ocnc1CNCc1cnc(C2CCCCC2)s1 1875284678 GWBSFZWGUHSOLV-UHFFFAOYSA-N 291.420 3.777 0 50 CHAA CCc1nnc(N(C)C2CCC(C)(C)CC2)s1 1875328380 OYTDYSFSWIMRQQ-UHFFFAOYSA-N 253.415 3.506 0 50 CHAA CC(=O)Nc1ccc(-c2cnc3cc(Cl)ccc3n2)cc1 1911936301 ZQXMPDVGBWOTBY-UHFFFAOYSA-N 297.745 3.909 0 50 CHAA COc1nc2ccccc2cc1-c1cccc([C@@H](C)O)c1 1940193540 QGKSJNPMNGTULY-GFCCVEGCSA-N 279.339 3.964 0 50 CHAA CCc1cccc(C)c1NC(=O)COc1ccccc1OC 116362 HKSIXJPTXIHGCH-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCCCC2)cc(C)c1Cl 150797 KRJHRQLRERWOAG-CYBMUJFWSA-N 295.810 3.737 0 50 CHAA CN(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 158327 PBKNDCUMFXUHAY-UHFFFAOYSA-N 274.751 3.658 0 50 CHAA CC1=C(CCN2CCC[C@@H](CO)C2)C(C)(C)CCC1 213812 DEDIZRGGKALFSE-OAHLLOKOSA-N 265.441 3.607 0 50 CHAA O=C(O)c1cc(-c2ccccc2)nc2ccc(F)cc12 238381 VLFGSVIKTCCKHG-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA CC(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 408297 ANPFZJGFQXYYHP-UHFFFAOYSA-N 294.306 3.694 0 50 CHAA biogenic CCc1cccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1 476976 CDNIWRNMHWCQAU-IRXDYDNUSA-N 265.356 3.991 0 50 CHAA COc1ccccc1NC(=O)c1ccccc1SC 1757355 XEFNDXZNWILIQW-UHFFFAOYSA-N 273.357 3.669 0 50 CHAA Cc1ccc(C(=O)NCCCc2ccccc2)c(C)c1 2849345 GTLAUTBBQFCZHO-UHFFFAOYSA-N 267.372 3.666 0 50 CHAA COC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)n1 3131385 IEDJTBQQGMDGLC-UHFFFAOYSA-N 297.232 3.679 0 50 CHAA CCCCn1c(S)nnc1-c1ccc(Cl)cc1 4473200 OVPCCVPIQKEGAL-UHFFFAOYSA-N 267.785 3.687 0 50 CHAA O=C(Nc1ccccc1)c1ccc(CN2CCCC2)cc1 7016158 ZBNQWVHLQLOUIA-UHFFFAOYSA-N 280.371 3.535 0 50 CHAA CC1(C)C[C@@H](c2[nH]cnc2-c2ccccc2)CCO1 65398865 KQUMIOCFCNGOFL-ZDUSSCGKSA-N 256.349 3.749 0 50 CHAA CC(C)c1nc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cs1 328635758 VBMDHRQIVABDCP-OCCSQVGLSA-N 296.480 3.807 0 50 CHAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(C)C)cc1 1460472 QSZOIOSWEMYRNV-OAHLLOKOSA-N 295.448 3.763 0 50 CHAA FC(F)(F)c1cc2c(Br)cccc2[nH]1 66054613 BALLXZBCVCULJE-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA Cc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)c(C)n1 71747388 NELFKJNHTIEEGA-UHFFFAOYSA-N 277.327 3.528 0 50 CHAA C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2O 257357140 MGZZPWXYQSLHGQ-NMIHNWPRSA-N 292.463 3.751 0 50 CHAA COc1ccc(Cl)c(-c2ccc(C(=O)O)cc2F)c1 65354108 UAJJDRBRMQMSRE-UHFFFAOYSA-N 280.682 3.853 0 50 CHAA in-vitro Clc1cccc(Cl)c1Cc1noc([C@@H]2CCCO2)n1 273806248 TYWDKFJTMNKJNB-NSHDSACASA-N 299.157 3.819 0 50 CHAA Cc1csc(CNc2ccc(Oc3cccnc3)nc2)n1 170592380 XIZTVJKZJCGVRJ-UHFFFAOYSA-N 298.371 3.646 0 50 CHAA COc1ccc(CNc2ncnc3c(C)cccc23)cc1C 170673513 ZUCYETRHUNTLLI-UHFFFAOYSA-N 293.370 3.867 0 50 CHAA Cc1cc(N2CC[C@@H](Oc3ccc(Cl)cc3)C2)ccn1 549254136 RIWPXKYVXVXFBE-MRXNPFEDSA-N 288.778 3.701 0 50 CHAA O=C(c1ccccc1)c1cccc(Br)c1 2004510 XNUMUNIJQMSNNN-UHFFFAOYSA-N 261.118 3.680 0 50 CHAA in-vitro COc1ccccc1N(C)Cc1cc(O)ccc1Cl 1620103480 XQBXEZDHFGSLLY-UHFFFAOYSA-N 277.751 3.691 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1F 5575778 QMXMONBQZFHEAF-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA Cc1scc(C(=O)NCCCc2ccccc2)c1C 13328648 SRHCDAHGLJMEHD-UHFFFAOYSA-N 273.401 3.728 0 50 CHAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCCCC1 13688991 PJKCHLRBJXKIFJ-AWEZNQCLSA-N 283.371 3.620 0 50 CHAA Cc1ccc(CN2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1 19831611 KUMNLLUQVVTQEH-PKOBYXMFSA-N 286.463 3.691 0 50 CHAA CC(C)n1cncc1CN[C@@H]1CCc2sc(Cl)cc21 424168668 GIDIOGIOLXAGCJ-GFCCVEGCSA-N 295.839 3.956 0 50 CHAA Clc1ccc2c(Cl)nc(-c3ccncc3)nc2c1 669385157 CZLDOTDDBWYHPT-UHFFFAOYSA-N 276.126 3.999 0 50 CHAA C(=C/c1nccnc1-c1ccccc1)\c1cncs1 2325854379 AUOUKSMHQHMDCK-VOTSOKGWSA-N 265.341 3.771 0 50 CHAA CC(C)N(C(=O)COc1cccc2ccccc12)C(C)C 178543 QPDYZQXLEGNVEW-UHFFFAOYSA-N 285.387 3.864 0 50 CHAA O=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 304850 PVNMAXDIAYCUAX-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA COc1ccccc1C(=O)Nc1cc(C)ccc1C 311803 YSQRCZVGTCMLEG-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA Cc1c(O)c(C=O)cc2c1O[C@H](c1ccccc1)CC2 337274 YXMLURKPTIXIQH-HNNXBMFYSA-N 268.312 3.579 0 50 CHAA CCOC(=O)[C@@H](C)[C@H]1CCCc2c(C)ccc(C)c21 397150 ILBWYBANPKPUQG-DZGCQCFKSA-N 260.377 3.923 0 50 CHAA COc1cccc(F)c1C(=O)Nc1ccccc1Cl 409500 SSLBFFFVOGGRAF-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)c(C)c1 514668 CQMNZWXSKPBDNU-AWEZNQCLSA-N 253.345 3.794 0 50 CHAA O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1 1078574 JJESWNCMEYJPJP-UHFFFAOYSA-N 288.306 3.646 0 50 CHAA aggregator CC(C)=C[C@H]1[C@@H](CNC(=O)C(Cl)(Cl)Cl)C1(C)C 1232543 WLPQSYBSMZJTEZ-DTWKUNHWSA-N 298.641 3.711 0 50 CHAA O=Cc1c[nH]c2cccc(OCc3ccccc3)c12 2517164 WURDDLFAUSUSLT-UHFFFAOYSA-N 251.285 3.559 0 50 CHAA in-vitro COc1ccc(C)cc1NC(=O)N1CCc2ccccc2C1 6741344 MKPULZASMGTQNC-UHFFFAOYSA-N 296.370 3.594 0 50 CHAA Cc1cccc(Cl)c1NC(=O)CN1[C@@H](C)CCC[C@H]1C 8461985 OSLMJDHUTLXMAF-BETUJISGSA-N 294.826 3.850 0 50 CHAA Cc1ccccc1Oc1ncccc1CNC1CCC1 12204009 VAXRABUDKAEXFK-UHFFFAOYSA-N 268.360 3.824 0 50 CHAA C[C@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 12584576 VUPHNSBBVBRLKE-NSHDSACASA-N 291.782 3.764 0 50 CHAA CCCC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1 13622169 IBLOSFFONUZSCI-UHFFFAOYSA-N 296.370 3.702 0 50 CHAA C[C@]12CCCCC1=N[C@H](c1ccccc1Cl)N2O 19606417 SLUSRXYCPIBMIJ-KBPBESRZSA-N 264.756 3.817 0 50 CHAA COc1cccc([C@H]2CCCN2Cc2cc(C3CC3)[nH]n2)c1 20109925 AIURAZHFHJRXAS-GOSISDBHSA-N 297.402 3.633 0 50 CHAA CC[C@H](C)c1ccc(OCCCCN2CCOCC2)cc1 20118066 DPYHNEPEJIWDCT-INIZCTEOSA-N 291.435 3.691 0 50 CHAA Cc1ccc(C2=NNc3ccccc3N2O)cc1Cl 25758341 VIQWQUHUIREYKD-UHFFFAOYSA-N 273.723 3.631 0 50 CHAA CC(C)n1cc(NC(=O)c2ccc(F)cc2Cl)cn1 66390019 LFKATZMHGBOLRJ-UHFFFAOYSA-N 281.718 3.509 0 50 CHAA COCCC[C@H]1CCCCN1C(=O)c1ccc(C)c(F)c1 82109507 UMDQLLSPLFKXAB-OAHLLOKOSA-N 293.382 3.555 0 50 CHAA Clc1ccccc1[C@@H]1CCN(c2nnc(C3CC3)o2)C1 91690647 ZEZKOWNGDGXICS-LLVKDONJSA-N 289.766 3.594 0 50 CHAA CSc1ccc(CN2CCC3(CCOCC3)CC2)cc1 97636611 HTNNQYHHXSQXKZ-UHFFFAOYSA-N 291.460 3.801 0 50 CHAA CC(C)(C)OC(=O)NCc1nc(-c2ccccc2)cs1 108644424 KTBWSKAQLKJIJT-UHFFFAOYSA-N 290.388 3.835 0 50 CHAA Cc1nc([C@H](C)N(C)C(=O)CCC(F)(F)F)c(C)s1 219036812 LPWAFYMPDDNVNU-ZETCQYMHSA-N 294.342 3.622 0 50 CHAA CCOc1cc(Br)cc(Cl)c1OCC 261493599 FMXWWGNCZUPPLW-UHFFFAOYSA-N 279.561 3.900 0 50 CHAA Oc1ccc(C(F)(F)F)c(OCc2ccccc2)c1 261494264 TTZSSWBDKYYCDX-UHFFFAOYSA-N 268.234 3.990 0 50 CHAA Cc1cc2cc3c(cc2n1C)[C@H]1c2ccccc2C(=O)N1C3 334162553 AIJKEEMWQHYWKM-GOSISDBHSA-N 288.350 3.546 0 50 CHAA CCc1ocnc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 336411956 RIOPTYQNKBHTSL-AWEZNQCLSA-N 298.386 3.503 0 50 CHAA CCOc1ccc(Cl)cc1-c1c(COC)n[nH]c1C 426465172 LENGYEQPNKRNGZ-UHFFFAOYSA-N 280.755 3.584 0 50 CHAA CC[C@H](C)Oc1ccccc1CN1CC(c2ccncc2)C1 822645499 TUMVUUDOHPXCRL-HNNXBMFYSA-N 296.414 3.858 0 50 CHAA Cc1cccc([C@H](C)N2CCC(c3ncco3)CC2)c1 864097167 PCMDOJHUSCRKKB-AWEZNQCLSA-N 270.376 3.924 0 50 CHAA CCCCOc1cccc(NC(=O)c2ccns2)c1 1120593044 VVBMQWRUQKSOEC-UHFFFAOYSA-N 276.361 3.574 0 50 CHAA CC(=O)c1ccc(NC(=O)c2occc2C2CC2)cc1 1875290524 NMVJKBPZNMAVHT-UHFFFAOYSA-N 269.300 3.612 0 50 CHAA Cc1nc2c(C(=O)OC[C@@]34CCCC[C@@H]3C4)cccc2o1 2325823981 KMXARXJYDYYLLZ-PXAZEXFGSA-N 285.343 3.873 0 50 CHAA Clc1cnn2cc(-c3cncc4ccccc34)cnc12 2325854531 IWHZPXXELZKUAU-UHFFFAOYSA-N 280.718 3.598 0 50 CHAA O=C(CCCN1CC2CCC(CC2)C1)c1ccc(F)cc1 1828 MQUXDPJVXLTYED-UHFFFAOYSA-N 289.394 3.911 0 50 CHAA in-man O=C(O)CSc1cn(Cc2ccccc2)c2ccccc12 303214 AWNSSDYXGNZKMK-UHFFFAOYSA-N 297.379 3.866 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccc(F)cc2F)c(C)c1 444847 LXYVLTDEVYAWRG-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA OCc1ccccc1OCc1cccc2ccccc12 475139 XXTGMFCPSCXYFU-UHFFFAOYSA-N 264.324 3.911 0 50 CHAA Cc1ccc(-c2cc(NC(=O)c3cccs3)[nH]n2)cc1 976539 LGSZQORNPIBXAS-UHFFFAOYSA-N 283.356 3.699 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccoc2C)cc1C 1054093 GUMCVIMPNFBMGV-LBPRGKRZSA-N 257.333 3.696 0 50 CHAA Cc1cccc(NC(=O)C[C@@H](C)c2ccccc2)n1 4663218 YBFNFRDJDSDSBJ-GFCCVEGCSA-N 254.333 3.522 0 50 CHAA O=C(CSc1ccccc1)NCc1cccc(Cl)c1 6433135 DKLPZXHKQSFPAM-UHFFFAOYSA-N 291.803 3.749 0 50 CHAA COc1cc(CO)ccc1OCc1c(F)cccc1Cl 6701956 YJHWHASGFLBFIX-UHFFFAOYSA-N 296.725 3.559 0 50 CHAA COC(=O)c1cccc(NC(=O)c2c(C)cc(C)cc2C)c1 6731427 QOWHRQDBDJKMDY-UHFFFAOYSA-N 297.354 3.651 0 50 CHAA O=C(Nc1cc(F)ccc1F)N1C[C@H]2CCC[C@@H](C2)C1 101884340 LHVAPDVQGRZCRR-QWRGUYRKSA-N 280.318 3.619 0 50 CHAA O=C(Nc1cncc(F)c1)Nc1ccccc1C(F)(F)F 225629847 HIOXNJVRQROLRC-UHFFFAOYSA-N 299.227 3.884 0 50 CHAA c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1 28863086 KBVFRXIGQQRMEF-UHFFFAOYSA-N 290.370 3.701 0 50 CHAA in-vitro O=C(Nc1ccccc1)N1CCN=C1c1cccc(Cl)c1 170281092 FDQDJIDMPXCCKU-UHFFFAOYSA-N 299.761 3.634 0 50 CHAA Cc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1O 36894516 VIFGEAGVLKMFTI-UHFFFAOYSA-N 258.708 3.897 0 50 CHAA Cc1ccc(-c2noc([C@@H]3CCCC[C@@H]3C)n2)cn1 331637175 IZXNAQGSBMZXMQ-GXFFZTMASA-N 257.337 3.734 0 50 CHAA Brc1ccccc1-c1cn2ccsc2n1 433047 KPEQTEIJDBQORB-UHFFFAOYSA-N 279.162 3.825 0 50 CHAA C/C(=C\c1cnc(C2CCC2)s1)c1cnccn1 547812302 KTNMFFJWEAHTCC-JXMROGBWSA-N 257.362 3.761 0 50 CHAA Cc1nccc(-c2cc(OC(F)(F)F)ccc2O)c1C 1244461979 QUTVWSQRRVTYBT-UHFFFAOYSA-N 283.249 3.970 0 50 CHAA COc1c(C)cc(NC(=O)c2cccs2)cc1C 471251 AYCNSZBTZMWARF-UHFFFAOYSA-N 261.346 3.626 0 50 CHAA Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)c(C)c1 16578628 KQXUVNFTRGQSQF-ZDUSSCGKSA-N 281.355 3.879 0 50 CHAA CCCCC[C@H](C)OC(=O)c1ccccc1C(=O)O 3080853 NTIWNFLUZQSLDR-NSHDSACASA-N 264.321 3.510 0 50 CHAA in-vitro Cc1ccc(C)c(-n2ncc(N[C@H](C)c3ncco3)c2C)c1 926109168 IOTINQUDVOYDJK-CYBMUJFWSA-N 296.374 3.959 0 50 CHAA CCc1nccc(C)c1NC(=O)N1CC[C@@H](c2ccco2)C1 934467090 NBFGGUJYDWDMJM-CYBMUJFWSA-N 299.374 3.567 0 50 CHAA COc1cccc([C@@H](O)c2nc3ccccc3n2C(C)C)c1 84594 VGVXZFNDIGNHSS-QGZVFWFLSA-N 296.370 3.708 0 50 CHAA COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)C=C2 7267 VLGATXOTCNBWIT-UHFFFAOYSA-N 284.311 3.516 0 50 CHAA biogenic,in-vitro CCc1ccc(OC(=O)/C=C/c2ccccc2)cc1 70777 VQWHZTYPELOCPL-JLHYYAGUSA-N 252.313 3.868 0 50 CHAA C/C(=C\C(=O)N[C@H](C)Cc1ccccc1)c1ccccc1 98402 IHORYMULLKVGHT-QJPKHSJYSA-N 279.383 3.837 0 50 CHAA biogenic CC[C@@H](C)NC(=O)c1c(-c2ccccc2Cl)noc1C 116973 MYGMISACVHBVET-SECBINFHSA-N 292.766 3.832 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1 137248 VYMXJPIDPRKQFO-GXFFZTMASA-N 251.757 3.649 0 50 CHAA O=C(O)CCc1ccc(-c2ccc(Br)cc2)o1 208544 ATIWCCLZIOZFAM-UHFFFAOYSA-N 295.132 3.726 0 50 CHAA COc1ccc(NCc2c(F)cccc2F)c(OC)c1 212674 QIMHXBWPPAYYOZ-UHFFFAOYSA-N 279.286 3.594 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2Cl)c1 316928 SKIKZPPSJMSDLI-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCOc1ccccc1NC(=O)/C=C/c1cccs1 376359 VWFHWNNXPHJSAV-MDZDMXLPSA-N 273.357 3.799 0 50 CHAA COc1ccc(NC(=O)Nc2cccc(C)c2)cc1 439323 OQTLJPASMOPWEJ-UHFFFAOYSA-N 256.305 3.648 0 50 CHAA Cc1ccc(C)c(/C=C2\N=C(c3ccc(F)cc3)OC2=O)c1 445748 KLUKIANXQXNTBG-YBEGLDIGSA-N 295.313 3.787 0 50 CHAA Cc1c(C(=O)N2CCC[C@@H](C)C2)oc2ccccc12 462013 IUYWMKLVSKRXFD-LLVKDONJSA-N 257.333 3.613 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)N(C)c2ccccc2)c1C 466504 CNVHPNVLKZQSRB-OAHLLOKOSA-N 283.371 3.734 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1C(=O)O 1640171 FOVBBNXBGNXICC-UHFFFAOYSA-N 289.718 3.599 0 50 CHAA CCCc1ccc(C(=O)CCCC(=O)OCC)cc1 2580359 HPMDZCHEUROWRD-UHFFFAOYSA-N 262.349 3.555 0 50 CHAA COC(=O)c1ccc(Nc2ncnc3sc(C)cc23)cc1 2875586 XMRHSFQEFDHDLB-UHFFFAOYSA-N 299.355 3.530 0 50 CHAA c1ccc(CC2CCN(Cc3ccoc3)CC2)cc1 3109300 AHXBXBOEHHTUFY-UHFFFAOYSA-N 255.361 3.734 0 50 CHAA O=C1CC[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 3127958 CHBGCZKQJQWZDP-JYPHPWERSA-N 260.336 3.873 0 50 CHAA CC(C)Oc1cccc(C(=O)NC2CCCCCC2)c1 4834465 PFPJWVSDRINHNX-UHFFFAOYSA-N 275.392 3.926 0 50 CHAA CCCc1cc(C(=O)Nc2ccc3[nH]ncc3c2)cs1 6700486 GXVQQEIYQVNPNC-UHFFFAOYSA-N 285.372 3.829 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc(C)cn1 6715392 BMOMEXPDSRSTSZ-UHFFFAOYSA-N 255.321 3.596 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)s1 13326810 JBSKSESRTZIIBQ-UHFFFAOYSA-N 288.372 3.521 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(-c2cccc(C=O)n2)cc1 25758485 UKAPEGUQXJZYQQ-UHFFFAOYSA-N 298.342 3.908 0 50 CHAA CCn1ccnc1CN1CCC[C@@H](c2ccccc2C)C1 72432516 RTBSGKOQTSYFBS-MRXNPFEDSA-N 283.419 3.591 0 50 CHAA CCCOc1ccccc1[C@H](C)Nc1nnc(C2CC2)o1 95383687 QCZGLZOWRVJSEW-NSHDSACASA-N 287.363 3.909 0 50 CHAA Cc1ccc2nc(C3CC3)cc(C(=O)N3CC(C)C3)c2c1 170617797 GUULUDWIIYQLDQ-UHFFFAOYSA-N 280.371 3.513 0 50 CHAA Cc1ccc([C@@H](C)N(C)C(=O)C[C@@H](N)c2ccccc2)cc1 237405758 LUKKNAATFTWUDS-CRAIPNDOSA-N 296.414 3.605 0 50 CHAA C[C@@H]1C[C@@H](c2cccnc2)N(C(=O)c2ccoc2C2CC2)C1 253396005 WQYOUPWGEPJGSN-WBMJQRKESA-N 296.370 3.775 0 50 CHAA Cc1c(F)c(Br)cc(Br)c1F 263624642 SFQKMPPTHGTPPP-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA Cc1ccc2c(c1)[C@H](NCc1c(C)n[nH]c1C)CCC2 291698318 JVRHKXXUEYZJMC-QGZVFWFLSA-N 269.392 3.502 0 50 CHAA Cc1nc(C(C)C)oc1C(=O)NC1(C2CCC2)CCC1 567852854 BALKTQMOECTJBF-UHFFFAOYSA-N 276.380 3.559 0 50 CHAA CCc1ccccc1Cc1noc(-c2ccncc2C)n1 585084277 XEYCADDIBHEFLX-UHFFFAOYSA-N 279.343 3.593 0 50 CHAA Cc1ccc(C(N)=O)cc1NCc1ccccc1C(C)C 848892236 PGUJQBXULDJFHC-UHFFFAOYSA-N 282.387 3.829 0 50 CHAA CC(C)CC(=O)Nc1ccc(N2CCCC2)c2ncccc12 952982351 KZTBXIMYAFEGJW-UHFFFAOYSA-N 297.402 3.820 0 50 CHAA CC(=O)c1cnc(NCC[C@H](C)c2ccccc2)nc1C 1772710137 OTAQWFGNDMHTQF-LBPRGKRZSA-N 283.375 3.593 0 50 CHAA CC(C)c1cccc(N2CCC(c3ccnc(O)c3)CC2)n1 1772811417 VHQYYQIBZZVIGJ-UHFFFAOYSA-N 297.402 3.690 0 50 CHAA Nc1cccn2c(-c3ccc(Cl)c(Cl)c3)cnc12 168700 YKPNFHOHVDXVLE-UHFFFAOYSA-N 278.142 3.890 0 50 CHAA C[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 312671 QBJNHMJBLHLUPR-LLVKDONJSA-N 288.730 3.768 0 50 CHAA O=c1c2ccccc2ncn1Cc1cccc2ccccc12 387042 GLZCPGNQQLHTQR-UHFFFAOYSA-N 286.334 3.598 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)/C=C/c2ccc(Cl)cc2)C1 460627 NTXRYRBIMQWPOT-BVAIOKDQSA-N 277.795 3.858 0 50 CHAA CCCCOC(=O)c1ccc(NC(=O)CC(C)C)cc1 2996513 OBQPCOXSELZUGP-UHFFFAOYSA-N 277.364 3.628 0 50 CHAA CCCCSc1nnc(NC(=O)c2ccccc2)s1 2998852 WULRARBWSBHVGQ-UHFFFAOYSA-N 293.417 3.683 0 50 CHAA COc1ccc(OCCCN[C@@H]2CCC[C@H](C)[C@H]2C)cc1 5013505 CJZJFYUPSOMPHQ-HDMKZQKVSA-N 291.435 3.878 0 50 CHAA CNCc1ccc(OCc2ccccc2Cl)c(OC)c1 5910021 YQCRJYIRLJWGIV-UHFFFAOYSA-N 291.778 3.647 0 50 CHAA C[C@H](NC(=O)c1ccc(F)cc1Cl)c1ccccc1 6741156 XPHSFSAGNONMNU-JTQLQIEISA-N 277.726 3.970 0 50 CHAA O=C(O)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 8728948 ZPPYCAHQBJYPIH-ZZXKWVIFSA-N 266.655 3.837 0 50 CHAA O=C(Nc1nnc(-c2ccccc2)s1)C1CCCCC1 8790855 MTHFPNFTAMTQBA-UHFFFAOYSA-N 287.388 3.724 0 50 CHAA O=C(c1cccs1)N1CCO[C@@H](CC2CCCCC2)C1 11879631 JFUCUBBAVJNTBX-AWEZNQCLSA-N 293.432 3.560 0 50 CHAA CC(C)(C)c1cc(COCC(=O)O)cc(C(C)(C)C)c1O 22205621 UQSBERZYHYJVAP-UHFFFAOYSA-N 294.391 3.588 0 50 CHAA COc1cc(Cl)ccc1-c1ccc(C(=O)O)cc1F 65354157 NTPHDXJBZNTXRR-UHFFFAOYSA-N 280.682 3.853 0 50 CHAA in-vitro COc1ccccc1C1(NC(=O)OC(C)(C)C)CCC1 67802735 AFQULHWUGXLOKM-UHFFFAOYSA-N 277.364 3.599 0 50 CHAA Cc1cc(C2CCC2)nc(N[C@H](c2nccn2C)C(C)C)n1 71750620 MCWGRWCTIIFCQD-HNNXBMFYSA-N 299.422 3.595 0 50 CHAA CC(C)(C)C(=O)Nc1cc(F)ccc1Br 91302093 DYCRFHKDWNMPEG-UHFFFAOYSA-N 274.133 3.573 0 50 CHAA CCn1ccnc1[C@H]1CCCN(CCCc2ccccc2)C1 92081453 AMEVQXCBXOYTNW-SFHVURJKSA-N 297.446 3.715 0 50 CHAA CC(C)Oc1ncc(Br)cc1C(F)(F)F 118843172 ZTMMTWIFRLZUDM-UHFFFAOYSA-N 284.075 3.650 0 50 CHAA CCOC(=O)c1cc(C)c(-c2ccccc2)nc1C 126530964 NDFJBORJXAHTOU-UHFFFAOYSA-N 255.317 3.542 0 50 CHAA CO[C@@H](C)c1ccc(-c2nccc(NC(C)C)n2)cc1 215477628 YMNXQDLNUIIEQY-LBPRGKRZSA-N 271.364 3.671 0 50 CHAA NC[C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1 261986904 SGZHSVNIKNGGNQ-KRWDZBQOSA-N 296.414 3.650 0 50 CHAA Cc1nc2ccnn2c(-c2ccc3ncccc3c2)c1C 1857712878 VRYLYOZEVODLNL-UHFFFAOYSA-N 274.327 3.561 0 50 CHAA COc1nc2ccccc2cc1-c1ccc2c(n1)CCC2 1875244486 MBCAJGBWIWCKIZ-UHFFFAOYSA-N 276.339 3.794 0 50 CHAA Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1 33516 VEAUGEBKCBFOFE-UHFFFAOYSA-N 292.180 3.908 0 50 CHAA COc1cc(C(=O)O)ccc1OCc1ccc(Cl)cc1 123155 YMRCVEFBDPOBEK-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA biogenic,in-vitro CCc1ccccc1OCC(=O)Nc1cccc(C)c1C 131208 PNKCYLFEIPRSKK-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA O=C(Nc1cccc(OC(F)(F)F)c1)c1cccs1 170764 DAKZOPHPKYXTOX-UHFFFAOYSA-N 287.262 3.899 0 50 CHAA Cc1ccc(C)c(CN2CCN(c3ccccc3)CC2)c1 239725 IQWUWZGQRRLOTP-UHFFFAOYSA-N 280.415 3.626 0 50 CHAA CCOc1cccc(NC(=O)c2ccccc2OCC)c1 383701 GAPJISCFYHXYRA-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA Cc1cc(C)n(C(=O)Cc2cccc3ccccc23)n1 432595 VFRITOOEVYPSNM-UHFFFAOYSA-N 264.328 3.536 0 50 CHAA Cc1cccc(C(=O)OCC(=O)c2cc(C)ccc2C)c1 477676 QPRNJMOBCLYAKG-UHFFFAOYSA-N 282.339 3.652 0 50 CHAA CC(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1 1055396 ZMZVUOKKEBUEBB-UHFFFAOYSA-N 260.362 3.694 0 50 CHAA CCCCCC(=O)Nc1nnc(CCCCC)s1 2490915 GEMYZHOMHCQIMQ-UHFFFAOYSA-N 269.414 3.790 0 50 CHAA Cc1sc(-c2cscn2)cc1Br 2534185 OBLKELRJVZMTQG-UHFFFAOYSA-N 260.181 3.943 0 50 CHAA CCc1ccccc1OCCCN1C[C@H](C)C[C@@H](C)C1 2821932 FXIYMLSHBZTYLT-HZPDHXFCSA-N 275.436 3.996 0 50 CHAA Cc1cc(C)cc(NC(=O)C(=O)c2c[nH]c3ccccc23)c1 4163245 ZEIRYAYLUXSAIB-UHFFFAOYSA-N 292.338 3.606 0 50 CHAA CC[C@H](C)N1C(=O)S/C(=C/c2cccs2)C1=O 4472163 VAVNDNCAKMXOHY-VKHJRQFRSA-N 267.375 3.583 0 50 CHAA Cc1cc(CNC(=O)c2cccs2)c2ccccc2n1 4623105 QISNRTAVNTTYBR-UHFFFAOYSA-N 282.368 3.535 0 50 CHAA CCC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 4645130 JJCXGZAIGIPGOR-UHFFFAOYSA-N 290.432 3.959 0 50 CHAA Cc1ccc(NC(=O)C2[C@@H]3CCC=CCC[C@@H]23)cc1 4956014 GVYCESBPMFSNLB-HUUCEWRRSA-N 255.361 3.926 0 50 CHAA CCCc1nnc(S)n1-c1cccc(Cl)c1Cl 6391551 CAKDXYUCILTYOT-UHFFFAOYSA-N 288.203 3.815 0 50 CHAA Cc1cc(C(=O)NC2CCCCC2)c2ccccc2n1 8202526 ZAOBYEKOCGIJIX-UHFFFAOYSA-N 268.360 3.606 0 50 CHAA CCOC(=O)c1cccc(NC(=O)Nc2ccccc2)c1C 13669277 CICNVIWFQSJVEZ-UHFFFAOYSA-N 298.342 3.816 0 50 CHAA c1ccc(N[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1 15067673 PHFZNAOSNHRWOD-LJQANCHMSA-N 292.426 3.730 0 50 CHAA C[C@@H](Oc1ccccc1Cl)C(=O)N(C)c1ccccc1 49535317 XAEPMDGNSNSFBF-GFCCVEGCSA-N 289.762 3.770 0 50 CHAA C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 55483912 IKSGNXSKFBMJLS-RPVQJOFSSA-N 265.356 3.668 0 50 CHAA C(=C/c1ccccc1)\CN1CCC[C@@H]1c1ccccn1 72146663 HJJRMSMZQPZYJV-WGLAMXGCSA-N 264.372 3.932 0 50 CHAA CCN(C(=O)c1ccc2c(c1)CCC2)[C@H](C)c1cccnc1 115227715 WNINVPGFIJTTLM-CQSZACIVSA-N 294.398 3.794 0 50 CHAA N[C@@H](COc1ccccc1)c1ccc(F)c(C(F)(F)F)c1 228434538 WUZBEHTYEUYEOM-AWEZNQCLSA-N 299.267 3.923 0 50 CHAA CCOC1CC2(CCN(Cc3cc(Cl)cs3)C2)C1 289771565 RGJMMVJLZZGVGG-UHFFFAOYSA-N 285.840 3.793 0 50 CHAA Cc1cc(Oc2ncnc3[nH]ccc23)ccc1Cl 357024373 AXGZHVLOTVLREC-UHFFFAOYSA-N 259.696 3.712 0 50 CHAA CCNC(=O)c1ccnc(-c2ccccc2OCC(C)C)c1 426693851 SZANLBBNXYGBKT-UHFFFAOYSA-N 298.386 3.533 0 50 CHAA Fc1cccc2c1N(CCCn1ccnc1)CC21CCCC1 433156580 CESQFYIHYUMBGZ-UHFFFAOYSA-N 299.393 3.744 0 50 CHAA CC(C)Cn1ncc(N[C@@H]2CCCn3nccc32)c1C1CC1 658016678 YUVZSVBSNWRQEA-CQSZACIVSA-N 299.422 3.560 0 50 CHAA CC[C@@H](C)Oc1ccccc1CN1CC(c2ccncc2)C1 822645500 TUMVUUDOHPXCRL-OAHLLOKOSA-N 296.414 3.858 0 50 CHAA Cc1nc(N2C[C@H]3CCC[C@@H](C3)C2)c2ccccc2n1 1506428737 SISJMCRQORIAFG-KBPBESRZSA-N 267.376 3.565 0 50 CHAA Clc1cc2nccnc2cc1-c1ccc2c[nH]nc2c1 1875359392 BPHOOQIJXLTISR-UHFFFAOYSA-N 280.718 3.827 0 50 CHAA CCOc1ccccc1C(=O)Nc1cc(C)ccc1C 44002 YJBLKOFUUTYRGG-UHFFFAOYSA-N 269.344 3.954 0 50 CHAA O[C@H](Cc1ccc2ccccc2n1)C(Cl)(Cl)Cl 123638 NZHSXBNFZVWFFB-LLVKDONJSA-N 290.577 3.508 0 50 CHAA COc1ccc(OC)c(CNc2cccc(C)c2)c1 279840 VGTBZIXJNRUUEC-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccn1 306935 IWAULKMTKMHMHM-UHFFFAOYSA-N 290.750 3.531 0 50 CHAA Cc1cc(OCC(=O)N(C(C)C)C(C)C)cc(C)c1Cl 318859 UKCZOLRCDJGLMO-UHFFFAOYSA-N 297.826 3.981 0 50 CHAA Cc1ccc(C)c(NC(=O)CCc2ccccc2)c1 438892 IGGAPDRFVJJHEF-UHFFFAOYSA-N 253.345 3.875 0 50 CHAA COc1ccccc1NC(=O)Cc1ccccc1Cl 3447651 UPIDAPAOSSJEKD-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA O=C(c1c(Cl)cccc1Br)C(F)(F)F 4716588 XUDVGQSZJCOUMM-UHFFFAOYSA-N 287.462 3.848 0 50 CHAA CC[C@H](C)[C@@H](N)c1nnc(SCc2ccc(C)cc2)o1 6440779 SHBJBTOGZLZXAC-WCQYABFASA-N 291.420 3.716 0 50 CHAA O=C(Nc1ccccc1)Nc1cccc(OC(F)F)c1 6700713 IFVKVFXIEAEPLD-UHFFFAOYSA-N 278.258 3.932 0 50 CHAA CCCc1nnc2sc([C@H](CC)c3ccccc3)nn12 8392250 KJIXXVQNFXLPNL-GFCCVEGCSA-N 286.404 3.680 0 50 CHAA O=C(CC1CC1)N1CCC[C@H](CCc2cccc(F)c2)C1 12595669 FWCZMWDESHOXTF-MRXNPFEDSA-N 289.394 3.797 0 50 CHAA O=C(O)c1cncc(-c2ccc(Cl)c(Cl)c2)c1 21951017 ZZEBDRFZANYEQB-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA in-vitro CCCCc1ccc(NC(=O)c2coc(C)n2)cc1 22538394 AINREYSEOIYAMV-UHFFFAOYSA-N 258.321 3.578 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1-c1cccc(CO)c1 67641293 NJGFZXPQILOUAK-AWEZNQCLSA-N 278.355 3.516 0 50 CHAA CC(C)Cc1noc(-c2ccc(-c3cccc(O)c3)nc2)n1 72132060 MKDKVDZOUCPZRZ-UHFFFAOYSA-N 295.342 3.703 0 50 CHAA O=C(Cc1ccc(F)c(F)c1)c1ccc(F)cc1 95047867 PCCJXDXDWCFLNV-UHFFFAOYSA-N 250.219 3.529 0 50 CHAA C[C@@H](Cc1cccs1)Nc1ncnc2cc(F)ccc12 95363665 KEBGJUTXZMHZOS-JTQLQIEISA-N 287.363 3.874 0 50 CHAA Cc1ccc(C(N)=O)cc1-c1ccc(F)cc1Cl 96161911 LIKOFAIEWKGPRU-UHFFFAOYSA-N 263.699 3.553 0 50 CHAA Fc1ccc(CN2CCC[C@H]2c2ccsc2)cn1 372422578 QXIAKGQFUTXDON-ZDUSSCGKSA-N 262.353 3.619 0 50 CHAA CCCCOc1ccc(C)cc1-c1ccnc(C)n1 534648382 DKNOBHLHWXOJQM-UHFFFAOYSA-N 256.349 3.939 0 50 CHAA Fc1ccc(Cl)cc1-c1noc(C2CCC2)n1 725273656 SQQWNYHMQQFUQB-UHFFFAOYSA-N 252.676 3.797 0 50 CHAA Cn1cnc2cc(-c3cccc(CN4CCCC4)c3)ccc21 854205388 MASPFUZMBKGTGV-UHFFFAOYSA-N 291.398 3.836 0 50 CHAA CC(C)(C)c1csc(CNc2ccc3nc[nH]c3c2)n1 865558835 RKBFESUWKUGQDD-UHFFFAOYSA-N 286.404 3.929 0 50 CHAA CC(C)c1nccn1CCCNCc1cccc2cc[nH]c12 952972925 HJHNNVSYXQNSMA-UHFFFAOYSA-N 296.418 3.668 0 50 CHAA CCO[C@@H](C)c1ccc(-c2csc(C(N)=O)c2)cc1 1506422691 BZCBKXKISWRNBX-JTQLQIEISA-N 275.373 3.612 0 50 CHAA O=C(c1cnsc1)N1CCC[C@H](c2ccccc2)CC1 1857691409 JWKFBVJWLLHZEV-AWEZNQCLSA-N 286.400 3.553 0 50 CHAA CCN1CCC[C@H](n2ccnc2-c2ccc(F)cc2C)C1 1857696625 JROVXFBABBRSOI-HNNXBMFYSA-N 287.382 3.654 0 50 CHAA C[C@H]1CC(=O)c2cc(-c3cccc4[nH]ncc34)ccc21 2325861610 VGOYUIAFEQRIPC-JTQLQIEISA-N 262.312 3.920 0 50 CHAA Cc1cc(C)c(NC(=O)c2ccccc2O)c(C)c1 304013 NGSKFFMLBJPJIR-UHFFFAOYSA-N 255.317 3.570 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1 437838 RMAKFVHIRSZQSV-OAHLLOKOSA-N 273.307 3.622 0 50 CHAA COc1ccc(-c2nc3ccccc3s2)cc1NC(C)=O 528160 MNEJYKVFEAILTN-UHFFFAOYSA-N 298.367 3.930 0 50 CHAA C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2 1588038 GEXAPRXWKRZPCK-UHFFFAOYSA-N 252.313 3.815 0 50 CHAA biogenic,in-vivo CC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 2528426 ZBIHDCGAPRWDOA-UHFFFAOYSA-N 256.145 3.927 0 50 CHAA CN(C(=O)c1cc2ccccc2cc1O)C1CCCCC1 2880684 ASPRAMXGGRBTSP-UHFFFAOYSA-N 283.371 3.950 0 50 CHAA Cc1ccc(CN2CCN(c3cc(C)ccc3C)CC2)cc1 4980592 LORZPHVUVIUFIS-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA Cc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1 6730942 RZMYPFJMELZCBD-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA Cc1ccc(Cn2cc(C(=O)O)c3ccccc32)cc1 9239694 WCENYNLOOHOOMC-UHFFFAOYSA-N 265.312 3.696 0 50 CHAA CCn1c(C)cc(C(=O)Cn2c(C)nc3ccccc32)c1C 10008791 GEGHVWLIQSKBRE-UHFFFAOYSA-N 295.386 3.666 0 50 CHAA Cc1cccc(Nc2ncnc3sc(C(=O)O)c(C)c23)c1 20328463 OTLTZWQBUQMZQQ-UHFFFAOYSA-N 299.355 3.750 0 50 CHAA CCC(=O)NCc1ccccc1-c1ccc(F)cc1OC 67784412 IGOAKMYLLGKNNU-UHFFFAOYSA-N 287.334 3.528 0 50 CHAA Clc1ccccc1[C@H]1CCN(c2nnc(C3CC3)o2)C1 91690650 ZEZKOWNGDGXICS-NSHDSACASA-N 289.766 3.594 0 50 CHAA COCCC[C@H]1CCCN(Cc2c(F)cccc2F)C1 97514382 OQJGDMNSZQTMKV-CYBMUJFWSA-N 283.362 3.603 0 50 CHAA O=C(c1ccc(Cl)cc1Br)C(F)(F)F 114218230 FAKFWQATIYZKFW-UHFFFAOYSA-N 287.462 3.848 0 50 CHAA Cc1ccc(NC(=O)N[C@H](Cc2ccccc2)C2CC2)nc1 184206355 YRWXFVYIPCZSDI-MRXNPFEDSA-N 295.386 3.533 0 50 CHAA O[C@]12CCCC[C@@H]1[C@]1(O)CCCC[C@@H]1C1(CCCCC1)O2 239046976 GATCEJCAKDSFNO-LMSBXDPUSA-N 294.435 3.520 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCC(=O)C[C@@]43C)[C@H]1CC[C@@H]2O 254708344 CFEYHVZVJOAJTE-PTBDNRTNSA-N 290.447 3.959 0 50 CHAA CCOc1ccc(CN[C@H](C)c2ccncc2Cl)cc1 421825066 LMJNPIGKJSWGAM-GFCCVEGCSA-N 290.794 3.985 0 50 CHAA C[C@@H]1Cc2cc(NC(=O)c3sccc3Cl)ccc2O1 822512848 LTNQVEMOGYTKKD-MRVPVSSYSA-N 293.775 3.977 0 50 CHAA COc1ccc(NC(=O)[C@@]23CC[C@H]4C[C@@H](CC2)[C@H]3C4)cc1 824678988 NCCZDYMSSNCHPR-XGIHMFCUSA-N 285.387 3.850 0 50 CHAA Cc1ccc2oc(CNCCn3cnc(C)c3C)c(C)c2c1 952972700 GKRCUWZHMQCQEO-UHFFFAOYSA-N 297.402 3.653 0 50 CHAA c1ccc2c(-c3nnc([C@H]4CCCOC4)o3)cccc2c1 1117204574 BIUHISZKBCOQKW-ZDUSSCGKSA-N 280.327 3.784 0 50 CHAA FC(F)(F)[C@H]1CCC[C@H](c2nnc(-c3ccccn3)o2)C1 1322283271 KMEUJNJHDXBXHE-UWVGGRQHSA-N 297.280 3.968 0 50 CHAA FC(F)(F)[C@@H]1CCC[C@H](c2nnc(-c3ccccn3)o2)C1 1322283272 KMEUJNJHDXBXHE-VHSXEESVSA-N 297.280 3.968 0 50 CHAA c1ccc2c(c1)CC(SC[C@H]1CC[C@H](C3CC3)O1)=N2 1458947131 WTTHDMXNCLNREF-UKRRQHHQSA-N 273.401 3.964 0 50 CHAA CC(C)(C)n1nc(C2CCCC2)nc1[C@@H]1C[C@@H]2CC[C@H]1O2 1857711806 MWJITSFAEGLTDZ-BFHYXJOUSA-N 289.423 3.726 0 50 CHAA Cc1noc(NC(=O)c2ccc(N3CCCCC3)cc2)c1C 1940198206 USQGNXGWAMPPSM-UHFFFAOYSA-N 299.374 3.534 0 50 CHAA CCc1c(C(=O)Nc2cnn(C(C)(C)C)c2)csc1C 2325776135 QILKNJYYRHNPIA-UHFFFAOYSA-N 291.420 3.823 0 50 CHAA Cc1ccc(Cl)c(OCc2ccc3c(n2)NCC3)c1 2356154883 OCFUVVGBFRAENB-UHFFFAOYSA-N 274.751 3.590 0 50 CHAA Cc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1 58622 REPVPOIVNAMWIB-GDNBJRDFSA-N 297.741 3.993 0 50 CHAA Cc1cccc(OCCn2c(C)nc3ccccc32)c1 195549 MEUFEOKRMVONHC-UHFFFAOYSA-N 266.344 3.732 0 50 CHAA Cc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1 315086 KARQJTWJAWARLW-UHFFFAOYSA-N 276.719 3.633 0 50 CHAA Fc1ccc(NC(=S)Nc2cccc(F)c2)cc1 619708 UNFXJIYGQVDTKP-UHFFFAOYSA-N 264.300 3.774 0 50 CHAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC1 2739195 MAUUZSDODMYDIS-UHFFFAOYSA-N 253.301 3.827 0 50 CHAA COc1c(Br)cccc1-c1ccccc1O 3124403 HAFGYMIBWICTQJ-UHFFFAOYSA-N 279.133 3.830 0 50 CHAA COc1ccc(CCN[C@@H](C)CCc2ccccc2)cc1 4989315 VFISIZGLIAYTMM-INIZCTEOSA-N 283.415 3.849 0 50 CHAA O=Cc1c(-c2ccc(Cl)c(Cl)c2)nc2ncccn12 6658367 TUWLNIBWWVSPQE-UHFFFAOYSA-N 292.125 3.516 0 50 CHAA COc1cccc([C@H](C)NC(=O)CCC2CCCC2)c1 6730782 KFKSGJDNDNGWPE-ZDUSSCGKSA-N 275.392 3.843 0 50 CHAA CCCCN(C)[C@H]1CCC(=O)N(CC2CCCCC2)CC1 11784218 GJCZBCMHZFAEKW-KRWDZBQOSA-N 294.483 3.680 0 50 CHAA CCN1CCC[C@H]1CNCc1c(Cl)cccc1Cl 19366888 CYZZHQYWYYCKCC-NSHDSACASA-N 287.234 3.567 0 50 CHAA Cc1ccc(C[C@@H](C)N[C@@H](C)c2nc(C(C)C)no2)cc1 20454272 DESUOOVDXCMDOW-KGLIPLIRSA-N 287.407 3.783 0 50 CHAA CCOC(=O)c1sc(-c2ccc(CC)cc2)cc1N 37337717 WZFQRBWTPQLHQK-UHFFFAOYSA-N 275.373 3.736 0 50 CHAA COc1c(F)ccc(-c2nc3ccccc3[nH]2)c1F 55403479 KADMSXQJHKCPEX-UHFFFAOYSA-N 260.243 3.517 0 50 CHAA OCc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12 66322701 NZDRTCHXKJZSCT-UHFFFAOYSA-N 295.182 3.765 0 50 CHAA CN1CCC[C@H](C(=O)Nc2ccccc2-c2ccccc2)C1 71375745 FVPHJTSCSHHWMC-INIZCTEOSA-N 294.398 3.634 0 50 CHAA FC(F)(F)Cn1nc(C2CC2)nc1-c1cccn1C1CC1 96141475 MPVLHLYEFZJYKN-UHFFFAOYSA-N 296.296 3.521 0 50 CHAA c1ccc(Oc2cccc(C[C@@H]3CCCN3)c2)cc1 124091809 KCANWSDWAWRLCO-HNNXBMFYSA-N 253.345 3.773 0 50 CHAA O[C@H](CNC1CC(c2ccc(Cl)cc2)C1)c1ccco1 154098907 BSAQFPFHOCZYLB-PESDSKBTSA-N 291.778 3.502 0 50 CHAA O=C(NCCCc1ccccc1)Nc1ccsc1 157547345 QJBSJMJHHSSDSH-UHFFFAOYSA-N 260.362 3.502 0 50 CHAA CC(=O)c1cc(CN2C[C@H]3CC=C(C)C[C@H]3C2)cs1 244811777 SLBBQZLNWMIHCE-CABCVRRESA-N 275.417 3.739 0 50 CHAA CC(C)n1cnc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)c1 252497288 QCYFVMCIUMQTSW-ZBFHGGJFSA-N 289.423 3.649 0 50 CHAA Fc1ccc([C@H]2CC[C@@H](Nc3nnc(C(F)F)o3)C2)cc1 293092686 OQGXBJSFKSSOLR-GXSJLCMTSA-N 297.280 3.895 0 50 CHAA CCc1ncc(CN[C@@H](C)CC(C)(C)c2ccccc2)cn1 414311786 VKVIEKIYEARAGI-HNNXBMFYSA-N 297.446 3.885 0 50 CHAA COc1cc(C)c(NC(=O)c2c(C)cccc2OC)cc1C 1188811969 KTDRASJYUMBWBB-UHFFFAOYSA-N 299.370 3.881 0 50 CHAA CCN(Cc1cc(C(F)(F)F)ccc1C)[C@@H](C)CCO 1506397375 QRRCTRXRCNWPNL-LBPRGKRZSA-N 289.341 3.607 0 50 CHAA COc1ccc(C2CC2)c(CNc2cc(N(C)C)ccn2)c1 1875341880 MQMYKDSBBIWDTD-UHFFFAOYSA-N 297.402 3.646 0 50 CHAA CC1(C)CN(C(=O)C[C@@]23CCC[C@@H]2C3)Cc2ccccc2O1 2325791544 NDTXFCBCFQLFJX-BEFAXECRSA-N 299.414 3.767 0 50 CHAA O=C(Nc1c[nH]c2cccc(F)c12)c1nc(Cl)cs1 2325865954 VNVIFAPXFYNXQN-UHFFFAOYSA-N 295.726 3.669 0 50 CHAA CCN(CC)C(=O)Sc1nc2ccccc2s1 34700 KLVODDRHDHNROP-UHFFFAOYSA-N 266.391 3.850 0 50 CHAA c1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1 279594 AIQSDPDFFQAZSE-UHFFFAOYSA-N 267.357 3.924 0 50 CHAA CO[C@@H]1CCCC[C@@H]1Nc1cccc(SC)c1 293362 ZIMZFSOQTMGWGR-UONOGXRCSA-N 251.395 3.778 0 50 CHAA CN1C(=O)c2ccc(-c3ccccc3)cc2[C@@]1(O)C(C)(C)C 398505 WPUZSKGYTNSLLZ-LJQANCHMSA-N 295.382 3.630 0 50 CHAA COc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1 435914 MBMVBGLILKKHSA-UHFFFAOYSA-N 293.533 3.628 0 50 CHAA biogenic,in-vitro COc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)cc1 514502 NZGWXCWYZNXIGN-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)CSc1ccccc1 860180 KVTXNBBIHPZZPA-OAHLLOKOSA-N 299.439 3.916 0 50 CHAA CC(C)CCOc1ccc(C(=O)Nc2nccs2)cc1 2623105 ISCXHRBBVTVFHT-UHFFFAOYSA-N 290.388 3.820 0 50 CHAA Cc1noc(C)c1C(=O)N[C@@H]1CCCC[C@H]1C(C)(C)C 6698667 WDTUBYVTOTWKOA-CHWSQXEVSA-N 278.396 3.626 0 50 CHAA CCCOc1ccc(C(=O)N(C)C2CCCCC2)cc1 7649268 WBBCOMPQXPGNOH-UHFFFAOYSA-N 275.392 3.880 0 50 CHAA Clc1cccc(Cl)c1CNCCOc1ccccn1 57353326 VZMHPLAGBWOAJV-UHFFFAOYSA-N 297.185 3.557 0 50 CHAA c1csc(Cn2ncc3[nH]c(-c4ccsc4)nc32)c1 20909970 QMCBKHXCFNPZRM-UHFFFAOYSA-N 286.385 3.598 0 50 CHAA CC[C@H](C)N(Cc1ccc(C)cc1)Cc1nccn1C 55270481 TYGWKSRAUREGBD-HNNXBMFYSA-N 271.408 3.529 0 50 CHAA O=C(Nc1ccccc1Cl)c1cccc(-n2cccn2)c1 116615389 OJLAAMGMFYBEHG-UHFFFAOYSA-N 297.745 3.778 0 50 CHAA Cc1c(C)n(C(=O)CN2CCCC[C@@H]2C)c2ccccc12 54097430 HJYZWHVDIUUFDA-ZDUSSCGKSA-N 284.403 3.773 0 50 CHAA O=C(CC(=O)c1cc(Cl)ccc1O)c1ccc(F)cc1 100765096 NRNFZUJYPSVLDH-UHFFFAOYSA-N 292.693 3.640 0 50 CHAA COc1ccc(C[C@@H](C)NC2CCCCCC2)cc1OC 20551730 BOSZVZDEZMYTAN-CQSZACIVSA-N 291.435 3.947 0 50 CHAA CC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]cn1 65381938 WGYVZPUSJRFVOT-UHFFFAOYSA-N 280.375 3.986 0 50 CHAA O=C(c1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1 4253805 CVWALADPPQPUAA-UHFFFAOYSA-N 270.637 3.988 0 50 CHAA S=C1N[C@@H](c2ccccc2)N[C@H](c2ccccc2)S1 25667016 PPCOHTPXMURTDH-KBPBESRZSA-N 286.425 3.595 0 50 CHAA in-vitro c1ccc(-c2cnn3c(-c4ccco4)ccnc23)cc1 67630416 PTTKSERHAJQJNJ-UHFFFAOYSA-N 261.284 3.656 0 50 CHAA O[C@](CCN1CCCC1)(c1ccccc1)C1CCCCC1 4760 WYDUSKDSKCASEF-LJQANCHMSA-N 287.447 3.940 0 50 CHAA biogenic,world CCn1c([C@H]2C[C@H]2c2ccc(Cl)cc2)n[nH]c1=S 2791564 XQXSDEDZHJIUCK-QWRGUYRKSA-N 279.796 3.885 0 50 CHAA COc1cccc(C(=O)Nc2ccnc3ccc(F)cc23)c1 32607640 YLLCYCDSMNZVNR-UHFFFAOYSA-N 296.301 3.635 0 50 CHAA COCCn1c(COc2ccc(C)cc2)nc2ccccc21 37868078 IJMQQIJXAOPUNQ-UHFFFAOYSA-N 296.370 3.570 0 50 CHAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCCC1 71764619 HJLBAERCSPVJLX-UHFFFAOYSA-N 278.302 3.524 0 50 CHAA O=C1CCC2=C(CCCC2)N1CCOCc1ccccc1 95525507 JRHPHUBMGSYQHO-UHFFFAOYSA-N 285.387 3.654 0 50 CHAA O=C(O)/C=C/c1c(Cl)ccc(Cl)c1OC(F)F 263624768 TZYIFFZIOKOLMS-DAFODLJHSA-N 283.057 3.693 0 50 CHAA CCc1c[nH]cc1C(=O)N(C)[C@H](C)c1ccc(F)cc1 1875274124 KCPOZVOLXKMAKM-LLVKDONJSA-N 274.339 3.549 0 50 CHAA CCOCC(=O)N(C)Cc1sc2ccccc2c1Cl 1142826481 DQDXQRPYBDBZQR-UHFFFAOYSA-N 297.807 3.550 0 50 CHAA COc1ccc(CCCNc2ncnc3ccccc23)cc1 170646421 QSLDUKQQSNUTEO-UHFFFAOYSA-N 293.370 3.683 0 50 CHAA CO[C@@H](C)c1nnc(NC(=O)CCC2CCCCC2)s1 1529198971 QXYFZPLLVGDLSN-JTQLQIEISA-N 297.424 3.545 0 50 CHAA CC(C)c1ccc(/C=C/C(=O)NCc2ccco2)cc1 375695 ZDPDXRHYXJDIFZ-JXMROGBWSA-N 269.344 3.733 0 50 CHAA Cc1ccc(C)c(OCc2nc3cc(F)ccc3[nH]2)c1 15833500 SRJVAMOMYJSVJS-UHFFFAOYSA-N 270.307 3.898 0 50 CHAA O=C(O)c1cccc(-c2nc3cc(Cl)ccc3o2)c1 16398743 CYSXWEJBMLRYHC-UHFFFAOYSA-N 273.675 3.846 0 50 CHAA CCCC[C@@H]1CN(Cc2cccnc2C)C[C@H](C(C)C)O1 1857725477 YFKFOPONPCCSKX-QZTJIDSGSA-N 290.451 3.806 0 50 CHAA Cc1ccc(NC(=O)NC2CCCC2)cc1Cl 6726573 AEJLEYCCZAEZNU-UHFFFAOYSA-N 252.745 3.713 0 50 CHAA Cc1sc2ccc(C(=O)O)cc2c1Br 144267811 WRNYQEUDRKVWER-UHFFFAOYSA-N 271.135 3.670 0 50 CHAA O=C(NCCc1ccccc1)c1ccc2ccccc2c1 455368 SXLQFDIMAJTIBJ-UHFFFAOYSA-N 275.351 3.812 0 50 CHAA C[C@](O)(CNCc1ccc2c(c1)CCCC2)[C@H]1CC=CCC1 2325842234 SBDGSHDGVOTRKG-PMACEKPBSA-N 299.458 3.762 0 50 CHAA CCN(C(=O)[C@@H](C)Oc1ccccc1)c1ccccc1C 30634 IFQOWOALWXCWRA-OAHLLOKOSA-N 283.371 3.815 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 143523 QJNLZHXJKUTIJY-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA Clc1ccccc1-c1nc(Cc2ccccc2)no1 191630 GAAXGNOHABTWEY-UHFFFAOYSA-N 270.719 3.981 0 50 CHAA CC(=O)N1Cc2ccccc2[C@@H](C)CC12CCCC2 295254 ALBZBWWWGPJPCB-ZDUSSCGKSA-N 257.377 3.855 0 50 CHAA CC[C@@]1(C)C[C@](CC(=O)O)(c2ccc(F)cc2)CCO1 367121 RMZGDUOTDZVLFS-HOTGVXAUSA-N 280.339 3.517 0 50 CHAA CCc1cc(Br)cc2c(CN(C)C)c[nH]c12 392813 XFMPEYGGCHVJJH-UHFFFAOYSA-N 281.197 3.554 0 50 CHAA O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1 892551 RXJJXWRZJDQNAJ-UHFFFAOYSA-N 266.344 3.532 0 50 CHAA C[C@]12CCC3=C(CCc4cc(O)ccc43)[C@@H]1CCC2=O 1713688 OUGSRCWSHMWPQE-WMZOPIPTSA-N 268.356 3.871 0 50 CHAA in-vitro CC(C)=CCC[C@@H](C)CN(C)CCc1ccccn1 2489726 RCMXYUQVUVBWAJ-MRXNPFEDSA-N 260.425 3.938 0 50 CHAA CCN1CCC(N(C)Cc2cccc3ccccc23)CC1 4986322 MZYXLLWTULOALL-UHFFFAOYSA-N 282.431 3.756 0 50 CHAA COc1ccc(-c2cnn3c(C)c(Cl)c(C)nc23)cc1 9261208 ZMNFEDDPNSSIOX-UHFFFAOYSA-N 287.750 3.675 0 50 CHAA CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)CC 55244194 AZMYCURKYLVDCQ-NSHDSACASA-N 253.773 3.877 0 50 CHAA O=Cc1ccc(COc2cccc(Cl)c2Cl)o1 373401 RDQQXYCZCLYCQH-UHFFFAOYSA-N 271.099 3.978 0 50 CHAA CC(=O)Nc1cccc(-c2ccc3oc(C)nc3c2)c1 32586929 ZDSVMQKWMOLOTA-UHFFFAOYSA-N 266.300 3.762 0 50 CHAA Cc1c(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)oc2ccccc12 219342966 SHKKPNGBGJBTLG-VNHYZAJKSA-N 281.355 3.570 0 50 CHAA COC(=O)Nc1ccc(N[C@@H](C)CC(F)(F)F)cc1 129981780 AOQPRRGECSXXTH-QMMMGPOBSA-N 276.258 3.618 0 50 CHAA O=C(NCC1=CCCCC1)c1cnoc1-c1ccccc1 426523736 VRMPOOMWTJVYHP-UHFFFAOYSA-N 282.343 3.572 0 50 CHAA Cc1nc([C@@H](C)Nc2ncnc3cc(F)ccc23)cs1 92061896 WJGNDPNCKRQHRN-MRVPVSSYSA-N 288.351 3.707 0 50 CHAA CN(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1 261493928 MBLAHLHXXXPONL-UHFFFAOYSA-N 259.708 3.850 0 50 CHAA CC(C)Cc1cc(CNC(=O)c2sccc2Cl)on1 584896847 CMZJHCOKMNSIIG-UHFFFAOYSA-N 298.795 3.518 0 50 CHAA CC[C@H](CC(=O)Nc1ccccc1CN)c1ccccc1 1343110009 RAMDIZKWCACWCY-CQSZACIVSA-N 282.387 3.668 0 50 CHAA Cc1ccc2ncc(CN(C)[C@H](C)C3CC3)cc2c1 556811895 PCUYVCAJPIGPIH-CYBMUJFWSA-N 254.377 3.774 0 50 CHAA C[C@H](NC(=O)Cc1c(F)cccc1Cl)C(C)(C)C 12381094 ODTCBBTYRZJTNJ-VIFPVBQESA-N 271.763 3.572 0 50 CHAA Cc1cc(C)n([C@@H](C)c2nc(C3CCCCC3)no2)n1 113712596 GGBFPZZYVDLHMI-LBPRGKRZSA-N 274.368 3.540 0 50 CHAA CNCc1c(F)cccc1Oc1ccc(Cl)cc1 12359664 BODUZKATGHNYGG-UHFFFAOYSA-N 265.715 3.991 0 50 CHAA in-vitro CC(=O)Nc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 30386 JGQOMPDWWKSTAO-UHFFFAOYSA-N 296.370 3.823 0 50 CHAA Cc1cc(O)c(Cl)c2c1C(=O)c1c(O)cccc1[C@@H]2C 2332918121 XCTQSTHECXEATA-QMMMGPOBSA-N 288.730 3.756 0 50 CHAA CN(C)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 60791 WKOYXFHOYRMFQB-UHFFFAOYSA-N 292.741 3.797 0 50 CHAA S=C(NCc1ccncc1)Nc1cccc2ccccc12 79511 ZYWZTDOHMKXGOE-UHFFFAOYSA-N 293.395 3.721 0 50 CHAA COc1cccc(C(=O)Nc2cccc(C)c2C)c1OC 364252 WBRBNVQUTSTQIW-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1Cl 368410 MLGYRDOKTHLIQP-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA CC(C)[C@H](N)c1nnc(SCc2ccccc2Cl)o1 532228 UIAIXJSXYPXCBV-NSHDSACASA-N 297.811 3.671 0 50 CHAA CC(C)(C)c1ccc(Cn2cnc3ccccc3c2=O)cc1 4542313 VPTPTTWEFICMCZ-UHFFFAOYSA-N 292.382 3.742 0 50 CHAA C[C@H]1C[C@H](C)CN(CCOc2ccc(Cl)cc2)C1 4845253 WORAIGZOZLJABA-STQMWFEESA-N 267.800 3.697 0 50 CHAA CCc1ccccc1NC(=O)Nc1cc(C)cc(C)n1 6714755 GVPSKSDDEURZTH-UHFFFAOYSA-N 269.348 3.905 0 50 CHAA O=C(NCc1ccccc1Cl)Nc1ccc(F)cc1F 6726626 YTEDYQXBIWIWSJ-UHFFFAOYSA-N 296.704 3.940 0 50 CHAA O=C(NC[C@@H]1CCCOC1)c1ccccc1-c1ccccc1 55919905 MLSMYOWPSCFERC-HNNXBMFYSA-N 295.382 3.510 0 50 CHAA CN1[C@@H](c2ccccc2)CC(O)C[C@@H]1c1ccccc1 353982 CVCRCZBXPUGBNK-QZTJIDSGSA-N 267.372 3.556 0 50 CHAA CC1(C)CN(Cc2cc3ccccc3[nH]2)[C@@H]1[C@H]1CCCO1 367945338 VZODFKQHMQUWID-IAGOWNOFSA-N 284.403 3.557 0 50 CHAA Cc1cccnc1CN(C)Cc1cccc([C@H](C)N(C)C)c1 215054095 MVFPUFBFGLURFE-INIZCTEOSA-N 297.446 3.645 0 50 CHAA FC(F)[C@H](NCc1nnc(C2CC2)s1)c1ccccc1 451060138 FNSQEGFJWJGDFX-GFCCVEGCSA-N 295.358 3.512 0 50 CHAA Cc1cc(CN(C)CC[C@@H](C)c2ccc(C)o2)on1 216245485 HGCITQINHLDGLP-LLVKDONJSA-N 262.353 3.510 0 50 CHAA Cc1ccc([C@H](C)Nc2cc(C)nc3c(C)c(C)nn23)cn1 72447924 AFSXNHBQLSGESS-AWEZNQCLSA-N 295.390 3.531 0 50 CHAA CC(=O)c1ccc(-c2ccc(N3CCCCCC3)nn2)cc1 97532628 PJHDBEHRZMMNGI-UHFFFAOYSA-N 295.386 3.727 0 50 CHAA O[C@@H]1[C@H]2C=C[C@H]1[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 247713805 MAPFTTZRFDJOEU-BJPLDAGISA-N 286.374 3.687 0 50 CHAA Nc1ccc(C(F)(F)F)c(Cl)c1Br 263623336 GQIOIPWRXJDMCQ-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)c(F)c1 65351317 NVIGYHZIXCUAIE-UHFFFAOYSA-N 268.646 3.983 0 50 CHAA in-vitro Brc1cccc(NC2CCCCC2)n1 38537532 DIJHZVWZOQTRNL-UHFFFAOYSA-N 255.159 3.589 0 50 CHAA in-vitro Cc1ccnc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 1319280802 ZUKVZLZXBTURPQ-CQSZACIVSA-N 292.386 3.650 0 50 CHAA CC(C)(C)c1cnc(CNc2ccc3nc[nH]c3c2)s1 581716388 BHKVEIXQUAPTAC-UHFFFAOYSA-N 286.404 3.929 0 50 CHAA Cc1ccc(/C=C/C(=O)Nc2cccc3cccnc23)o1 123271 XOMVWKLYTOPTJY-MDZDMXLPSA-N 278.311 3.788 0 50 CHAA Cc1nc(Cl)c(Br)cc1Br 16123670 AYZAQZJMQIXSLF-UHFFFAOYSA-N 285.366 3.568 0 50 CHAA in-vitro CC[C@H](C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1 473458 WMHSFCNWWYFBSS-IWGCBNPKSA-N 272.175 3.921 0 50 CHAA Cc1nnsc1[C@H](C)Oc1ccccc1Cl 1615055975 WLABXGRPNNXKMK-QMMMGPOBSA-N 254.742 3.640 0 50 CHAA CC[C@@H]1CN(CC(C)(C)C)Cc2cc(OC)ccc2O1 12452641 KVWVCYXRKKLTJR-CQSZACIVSA-N 277.408 3.714 0 50 CHAA CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C)C1 1676294404 CITPUNHKNAXRMJ-YJNKXOJESA-N 266.429 3.833 0 50 CHAA CC(C)(C)OC(=O)N1CC=C(c2ccc(Cl)cn2)CC1 116996372 FFOJTRJWMDTKST-UHFFFAOYSA-N 294.782 3.759 0 50 CHAA Fc1cccc(CN2CCCc3ccccc3C2)c1 552733931 VTZDCCDPTPFVNE-UHFFFAOYSA-N 255.336 3.774 0 50 CHAA Cc1cnccc1-c1nc2c(ccc3scnc32)[nH]1 2325854587 LOHZDDCWHIVKNT-UHFFFAOYSA-N 266.329 3.543 0 50 CHAA CCn1ccc(-c2cc(Cl)c3cnccc3c2)n1 2325855035 FPTZONWWOBIRPU-UHFFFAOYSA-N 257.724 3.772 0 50 CHAA CC(C)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 113966 NYTCUHJCCYJJIL-MRXNPFEDSA-N 266.344 3.664 0 50 CHAA COc1ccccc1/C=C/C(=O)NC1CCCCCC1 149595 JRBVXCPCOSPPGE-OUKQBFOZSA-N 273.376 3.547 0 50 CHAA O=C(O)COc1ccc(C2C3CC4CC(C3)CC2C4)cc1 189969 VSEHJACVPGWOLK-UHFFFAOYSA-N 286.371 3.690 0 50 CHAA CC1(C)C(c2ccccc2)=N[C@H](c2ccc(F)cc2)N1O 191933 KIXYIVXVBMJTJS-INIZCTEOSA-N 284.334 3.797 0 50 CHAA CCN(C(=O)COc1cc(C)cc(C)c1)c1ccccc1 464635 OUBAZJKCQPLODR-UHFFFAOYSA-N 283.371 3.735 0 50 CHAA CC(C)c1nnc2sc(Cc3ccc(Cl)cc3)nn12 2360386 GTVGZBCXYKGYPR-UHFFFAOYSA-N 292.795 3.553 0 50 CHAA COc1ccc(OCCCOc2ccccc2)cc1 2904113 LOAGRGQLLLTWDS-UHFFFAOYSA-N 258.317 3.543 0 50 CHAA FC(F)(F)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1 4243688 HRJUBPDQLPHDKZ-UHFFFAOYSA-N 270.298 3.896 0 50 CHAA CCOc1ccccc1C[C@@H]1C(=O)Nc2ccc(C)cc21 101016580 LUTMUVCJEABKMB-HNNXBMFYSA-N 281.355 3.672 0 50 CHAA CCCCCCCCCCS[C@@H](CC(=O)O)C(=O)O 103007666 NKXVVHDQBZYSRK-LBPRGKRZSA-N 290.425 3.788 0 50 CHAA O=C(CC(=O)c1ccc(Cl)cc1)c1ccccc1 100066963 TYNRJXSHXIDFKH-UHFFFAOYSA-N 258.704 3.796 0 50 CHAA C[C@H](NC1CCN(Cc2ccccn2)CC1)C1=CCCCC1 67446880 RFQIEKYFSRHAEV-INIZCTEOSA-N 299.462 3.525 0 50 CHAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2c(C)noc2C)c1 33270551 DQRQYHIGHSRGPQ-OAHLLOKOSA-N 299.374 3.969 0 50 CHAA Cc1nnc(CN(CC(C)C)[C@H](C)c2ccccc2C)o1 284372402 FBYVOVLHQQPURF-CQSZACIVSA-N 287.407 3.906 0 50 CHAA CCn1ccnc1CN1CCCC[C@@H]1c1cccc(F)c1 216020935 YWPCLQGFNOYDSF-MRXNPFEDSA-N 287.382 3.769 0 50 CHAA Cc1ccc2cc(-c3noc(C)n3)c(Cl)nc2c1 34927104 WEFKDLJOOQZXSF-UHFFFAOYSA-N 259.696 3.555 0 50 CHAA Cc1ccc(-c2ncc(CN(C)C(C)C)s2)cc1 158743070 LENQXLAQSWCRQD-UHFFFAOYSA-N 260.406 3.959 0 50 CHAA Cc1c(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)ccn1C 426649716 PULSKKULMYHSSB-QGZVFWFLSA-N 296.414 3.599 0 50 CHAA Cc1cc(C)c2[nH]c(-c3nc([C@@H]4CCOC4)no3)c(C)c2c1 96135749 VTHBHKSMGAUDQM-GFCCVEGCSA-N 297.358 3.647 0 50 CHAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](N)CC[C@H]12 253499717 SXFQJBRXNODJBV-XDQBVRMPSA-N 289.463 3.637 0 50 CHAA biogenic COc1ccc(CCNCc2c(F)cccc2Cl)cc1 19871770 VZRVWOJDQLZZAU-UHFFFAOYSA-N 293.769 3.820 0 50 CHAA CSCCCC(=O)O[C@H]1C=C(C)CC(C)(C)C1 170632896 BGTZYNHXLLTXGL-LBPRGKRZSA-N 256.411 3.808 0 50 CHAA COc1cccc2c(N3CCC[C@H]4C[C@@H]43)cc(C)nc12 672322857 POXJEVYXCTTZOV-JSGCOSHPSA-N 268.360 3.541 0 50 CHAA Brc1ccc(Br)c2ncccc12 335996 LCSHATKNSDVDRY-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro Cc1cc(N[C@@H]2CCOC2)c2ccc(C(F)(F)F)cc2n1 1529089666 WDQGSJQDJROHSV-LLVKDONJSA-N 296.292 3.763 0 50 CHAA Fc1cc(F)c(C(F)(F)F)c(Br)c1 263624759 TYOPJVOERDAZCC-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro COCCCNCc1ccc(-c2ccccc2Cl)o1 13722623 UBXMYUUAJNGUQI-UHFFFAOYSA-N 279.767 3.726 0 50 CHAA Cc1nc(NC(=O)c2cocn2)cc(-c2ccccc2)c1C 1857716382 JMJXMTAPPCTWIU-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA CC(C)(C)c1ncc(-c2ccc(-c3cn[nH]c3)cc2)[nH]1 1875247332 SKSFKMAGIGVWNP-UHFFFAOYSA-N 266.348 3.764 0 50 CHAA Cc1ccc(C(=O)Nc2cccc3c2OC(C)(C)C3)o1 252497354 QESHNPUDUVTUKV-UHFFFAOYSA-N 271.316 3.554 0 50 CHAA Fc1cccc(Br)c1CNC1CCCC1 27909358 OTAMSXHRNBWMKN-UHFFFAOYSA-N 272.161 3.620 0 50 CHAA in-vitro Cc1cc(C)c(OCCNCc2ccccc2)c(C)c1 2822048 PLNWQIRHGIFOMO-UHFFFAOYSA-N 269.388 3.780 0 50 CHAA c1ccc(-n2cccc2CNC2CCCCC2)cc1 33052 ROIYMBVAWKSTIT-UHFFFAOYSA-N 254.377 3.900 0 50 CHAA Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 91933 UFVAHARQVVXOTH-UHFFFAOYSA-N 292.382 3.757 0 50 CHAA biogenic,in-vitro O[C@@H]1CCCN(Cc2ccc(-c3cccc(Cl)c3)o2)C1 214067 WSXJQFNSAGSEJK-CQSZACIVSA-N 291.778 3.557 0 50 CHAA CCN(CC)c1cc(Cl)nc(-c2ccccc2)n1 299983 FCPGQHILDSVNSA-UHFFFAOYSA-N 261.756 3.643 0 50 CHAA O=C(Nc1cccc2c(NC(=O)C3CC3)cccc12)C1CC1 512449 KKMUSKTZXVTOOF-UHFFFAOYSA-N 294.354 3.537 0 50 CHAA CC1(C)CC(=O)CC(c2ccccc2)(c2ccccc2)N1 758175 BPQQJULNAHQHBT-UHFFFAOYSA-N 279.383 3.661 0 50 CHAA Cc1c(F)cccc1NC(=O)OCc1ccccc1 1442044 OVCFQVKMRKPTTD-UHFFFAOYSA-N 259.280 3.883 0 50 CHAA Cc1ccc([C@@H]2C[C@@H](C(F)F)n3nccc3N2)cc1 2784689 UBBGIRLKGPHESJ-RYUDHWBXSA-N 263.291 3.555 0 50 CHAA COc1cccc(CNC2CCCCCC2)c1OC 4700431 JRCICDNIEWBFRP-UHFFFAOYSA-N 263.381 3.516 0 50 CHAA O=C(NC1CCCC1)c1ccc(OCc2ccccc2)cc1 4842357 ANZTXIHSSULKGO-UHFFFAOYSA-N 295.382 3.938 0 50 CHAA Cc1ccc(C)c(NC(=S)N2CCCCCC2)c1 5034163 SKFULNCSIUMGNL-UHFFFAOYSA-N 262.422 3.876 0 50 CHAA CCc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)cc1 6725821 GCGQDHWMQFVPJY-UHFFFAOYSA-N 297.358 3.851 0 50 CHAA Sc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 8974912 CPQLCYNKRBXXNA-UHFFFAOYSA-N 293.351 3.969 0 50 CHAA Cc1cccc(CCCNC(=O)c2ccccc2C)c1 10110599 NBELYHJAGSGDNN-UHFFFAOYSA-N 267.372 3.666 0 50 CHAA O=C(CC1CC1)N1CCC[C@@H](CCc2ccccc2)C1 12595098 KAJAVWUHAKRUEP-KRWDZBQOSA-N 271.404 3.658 0 50 CHAA Cc1nc(NC(=O)c2c(F)cccc2Cl)sc1C 12616268 FLBNIHOMFVIHRM-UHFFFAOYSA-N 284.743 3.805 0 50 CHAA O=c1ncc(-c2cccc3c2Oc2ccccc2S3)c[nH]1 19229039 YBIMFGFVQOFVNT-UHFFFAOYSA-N 294.335 3.694 0 50 CHAA Cc1nc(CN2CCC[C@H](c3ccccc3C)C2)co1 72423902 SJOJXJJOFPTELH-HNNXBMFYSA-N 270.376 3.671 0 50 CHAA CC(C)(C)OC(=O)n1cc(Br)c2cnccc21 95627663 CDJLRWSJPXZDKY-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@@H]32)cc1 100142342 UENRIPSOQAGGJQ-OWCLPIDISA-N 255.361 3.926 0 50 CHAA CCOC(=O)c1csc(Cc2ccccc2Cl)n1 137170652 CYWOZMNMBLNAQJ-UHFFFAOYSA-N 281.764 3.564 0 50 CHAA C[C@H]1Cc2ccccc2N1Cc1ccncc1Cl 170645363 WEPJRVWGIOMMBS-NSHDSACASA-N 258.752 3.686 0 50 CHAA CC[C@@H]1CCC[C@H]1N[C@H](C)C(=O)Nc1ccc(C)cc1C 225420762 PZTJABGYETUPEC-BFYDXBDKSA-N 288.435 3.799 0 50 CHAA Cc1cc2ccccc2n1CCNC(=O)NC1CCCCC1 828007598 MAJUYYIOOMTJEU-UHFFFAOYSA-N 299.418 3.582 0 50 CHAA COc1ccc(-c2ccc3c(O)nccc3c2)cc1F 1506423742 HTVMNXGCONLIAT-UHFFFAOYSA-N 269.275 3.755 0 50 CHAA CCCc1ccc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)o1 1857726637 AMYYDPWQSNBMAQ-UONOGXRCSA-N 288.391 3.819 0 50 CHAA Cn1c(Sc2cccc(Cl)c2)nc2cnccc21 1875326476 DOBTZWJKQTVZQL-UHFFFAOYSA-N 275.764 3.773 0 50 CHAA Cc1nc(O)c(-c2cccc(Cc3ccccc3)c2)cc1N 2325821273 AVLKBZSESCRAGC-UHFFFAOYSA-N 290.366 3.936 0 50 CHAA COc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1 44343 CTTUDYDDUBGGSG-UHFFFAOYSA-N 295.338 3.810 0 50 CHAA biogenic O=C(Nc1ccccc1)c1cc2ccccc2cc1O 120040 JFGQHAHJWJBOPD-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA Cc1cc(C(=O)N[C@H](C)C2CC2)c(Cl)cc1Cl 189262 IORKMUFUDJDTLF-MRVPVSSYSA-N 272.175 3.830 0 50 CHAA O=C(Nc1ccccc1)N1CCCC[C@H]1c1cccnc1 205575 VEOMAYPGEUGWOU-INIZCTEOSA-N 281.359 3.841 0 50 CHAA biogenic Cc1ccc(C)n1-c1c(C(=O)O)sc2c1CCCC2 207822 DAAHOEKJSSYDKX-UHFFFAOYSA-N 275.373 3.733 0 50 CHAA O=C(Cc1ccc(F)cc1)Nc1ccccc1Cl 318337 PCXDKNGGFGVBMF-UHFFFAOYSA-N 263.699 3.660 0 50 CHAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cccs1 376571 WPWRRZROVXLQSZ-JTQLQIEISA-N 275.348 3.869 0 50 CHAA COc1ccccc1C(=O)Oc1ccc(Cl)cc1 383684 BELPBVCDOMAVAK-UHFFFAOYSA-N 262.692 3.568 0 50 CHAA CCOc1ccccc1NC(=O)Nc1cccc(F)c1 399826 SKPMDIGUZVHOSD-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA Cc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1 407815 AADZTPCEHBQRGA-DLBZAZTESA-N 290.370 3.733 0 50 CHAA COc1cc(NC(=O)c2ccc(Cl)cc2)cc(OC)c1 1234762 SRBAQGOUQPMIGV-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CCc1ccc2nc(-c3cccnc3)cc(C(=O)O)c2c1 1459181 GVUSKSNZAICOJX-UHFFFAOYSA-N 278.311 3.557 0 50 CHAA Cc1cc(OCCCNC(C)(C)C)ccc1Cl 2901852 JGVGTNGSTTXTCI-UHFFFAOYSA-N 255.789 3.805 0 50 CHAA CCCCNCCCOc1cccc(Br)c1 3000961 VMJLMZRVYIREAO-UHFFFAOYSA-N 286.213 3.608 0 50 CHAA CC(=O)Nc1c(C)n(-c2ccccc2)c2cc(O)ccc12 3196581 MAKADKNDZXQUHN-UHFFFAOYSA-N 280.327 3.603 0 50 CHAA COc1cccc(OC)c1C(=O)Nc1cc(C)cc(C)c1 4010708 NIFHBKKMJNKORK-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC(/C=C/c1ccc2c3c(cccc13)CC2)=C\C(=O)O 4728525 GKNQACATGRQIPS-HDZHTHRUSA-N 264.324 3.983 0 50 CHAA COc1ccc(NC(=O)Cc2cccc(F)c2)cc1Cl 4870182 HGHMDHADSGUZOS-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA CCCCCCOc1ccc(CCC(=O)O)cc1 5820373 XSLSHDVWFGILIQ-UHFFFAOYSA-N 250.338 3.663 0 50 CHAA COc1ccc(-c2oc(=O)oc2-c2ccc(OC)cc2)cc1 6667798 HMIKQDXHJPMYQM-UHFFFAOYSA-N 298.294 3.584 0 50 CHAA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2F)c1 6702728 CCBKRNYJYOEYLW-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA COc1cccc(NC(=O)c2c(C)cc(C)cc2C)c1 6725427 SNELSFJMIBALIY-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1 6729581 OTOTYXNUTITPNK-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA COc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=O)c2c1 13549639 LFMUZMATFKTJPN-WTKPLQERSA-N 277.751 3.530 0 50 CHAA Cc1ccc(C)c(N2CCN([C@@H]3CC[C@@H](C)C3)CC2)c1 16662625 IWSJNYGMEDQMRG-RHSMWYFYSA-N 272.436 3.614 0 50 CHAA O=C(Cc1ccc(F)cc1F)c1ccccc1F 62773973 DGXKXRXYJDPLEA-UHFFFAOYSA-N 250.219 3.529 0 50 CHAA c1ccc2c(Cc3nc(-c4ccsc4)no3)noc2c1 109479161 BVCJJHSCKNIDIO-UHFFFAOYSA-N 283.312 3.530 0 50 CHAA Fc1ccc(CNc2ccncc2F)cc1Cl 170600012 DKONNBULZNENPE-UHFFFAOYSA-N 254.667 3.625 0 50 CHAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253527899 QADHLRWLCPCEKT-FKMNWLKXSA-N 290.447 3.671 0 50 CHAA in-vitro CCCCOc1cc(O)cc(C(F)(F)F)c1F 261493759 IRIOIOSEULQQTL-UHFFFAOYSA-N 252.207 3.729 0 50 CHAA CCc1nc(Nc2ccc3[nH]ncc3c2)c2ccsc2n1 301821778 KFWMTHSDACGHKE-UHFFFAOYSA-N 295.371 3.874 0 50 CHAA c1ccc2oc(N3CC4(CCOCC4)[C@H]4CCC[C@H]43)nc2c1 408519631 IVWXSXMCJGJJBR-DZGCQCFKSA-N 298.386 3.613 0 50 CHAA Cc1cc(N2CCC[C@@H](CC(F)(F)F)C2)ccn1 420618712 DJGXDMVVYSJMAZ-NSHDSACASA-N 258.287 3.559 0 50 CHAA CO[C@@H]1CCCN(Cc2ccc(-c3ccc(C)cc3)o2)C1 509125894 SKIWLYLHXITVHW-MRXNPFEDSA-N 285.387 3.866 0 50 CHAA Cc1nc2c([nH]1)CN(Cc1ccc(CC(C)C)s1)CC2 670459762 PJMKSJCCUJEBCX-UHFFFAOYSA-N 289.448 3.536 0 50 CHAA CC[C@H]1C=CCN1C(=O)CCCc1c[nH]c2ccccc12 952968934 OYIJEAUVFQIJFP-HNNXBMFYSA-N 282.387 3.668 0 50 CHAA C=CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 1120552642 FUNDDEOAWQDVBN-UHFFFAOYSA-N 298.308 3.820 0 50 CHAA CC[C@@H](Cn1ccnc1)Nc1cc(C)c2ccc(F)cc2n1 1506401519 IVHQJSNDAPLZOO-AWEZNQCLSA-N 298.365 3.770 0 50 CHAA CCc1ccc(CN(CC)C(=O)[C@H]2CC2(C)C)cc1 1506415604 ZCFPXTKNPXMYST-OAHLLOKOSA-N 259.393 3.644 0 50 CHAA C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1c1ccn2nccc2n1 1875333724 JGLSNUNZAYSYCG-YCPHGPKFSA-N 292.386 3.500 0 50 CHAA COc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1 9252 GDHNBPHYVRHYCC-PLNGDYQASA-N 270.328 3.883 0 50 CHAA in-vivo COc1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2C)cc1 119564 YSNCSSNDJQWLSB-CQSZACIVSA-N 299.370 3.718 0 50 CHAA Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O 264411 ZHGSMGISRFOLHO-UHFFFAOYSA-N 278.311 3.546 0 50 CHAA C[C@H](C1CC1)N(C(=O)c1ccc(N)cc1)c1ccccc1 283600 KKLRWUJRFPZVTM-CYBMUJFWSA-N 280.371 3.714 0 50 CHAA O=C1c2ccccc2[C@@]2(c3ccccc3)Nc3ccccc3N12 399769 SVKGEWOKFFPTCI-FQEVSTJZSA-N 298.345 3.974 0 50 CHAA CC(C)(C)OC(=O)Nc1ccccc1Br 403492 UQBGKDLSIIHUEZ-UHFFFAOYSA-N 272.142 3.796 0 50 CHAA in-vitro O=C1c2ccccc2C(=O)N1c1cccc(Cl)c1Cl 406629 FDIGKGNICSGZBF-UHFFFAOYSA-N 292.121 3.794 0 50 CHAA CCOC(=O)c1cc(Cl)cc(Cc2ccccc2)c1O 408144 SBVKNNYLRGBKFK-UHFFFAOYSA-N 290.746 3.813 0 50 CHAA Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1 559619 RVNMNHHXTLLHEV-UHFFFAOYSA-N 273.357 3.658 0 50 CHAA O=C(C[C@H](C(=O)O)c1ccc(Cl)cc1)c1ccccc1 1397623 PMMZTHWHCZULAV-AWEZNQCLSA-N 288.730 3.781 0 50 CHAA Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C 3898989 GRTNSMJZOUBADB-YTOTVDJJSA-N 292.382 3.841 0 50 CHAA biogenic COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O 3905830 QDTNIMDVXGIDGA-PKNBQFBNSA-N 293.322 3.825 0 50 CHAA CCc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 5686790 XHFVKURISNJMFS-UHFFFAOYSA-N 282.295 3.853 0 50 CHAA biogenic COc1ccc(OC)c(CN[C@@H]2CCCc3ccccc32)c1 5720314 XCBDQSXGQDEWGH-GOSISDBHSA-N 297.398 3.871 0 50 CHAA Cc1cccc2c1[nH]c1nc(SCC(C)C)nnc12 6557034 NBOLTOLNLGNABZ-UHFFFAOYSA-N 272.377 3.563 0 50 CHAA Clc1ccc(OC2CCNCC2)c2ccccc12 12137821 FOTMVRSMVLANHI-UHFFFAOYSA-N 261.752 3.624 0 50 CHAA O=C(c1ccc(Cl)cc1F)N1CCc2ccccc2C1 14876769 RWVABEISOHXPDB-UHFFFAOYSA-N 289.737 3.678 0 50 CHAA CCC(C)(C)NC(=O)[C@@H](C)Sc1ccc(C)cc1 47221019 KCJLWBPMJMCRJO-GFCCVEGCSA-N 265.422 3.780 0 50 CHAA Cc1ccc(-c2cnn(-c3ccc(C)cc3)c2N)cc1 59227427 VJMDWTFGYAAKOA-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA Br/C=C/c1ccc(Br)cc1 63390412 AASXNYRCBGBZJK-AATRIKPKSA-N 261.944 3.815 0 50 CHAA in-vitro c1ccc(-c2ncn(Cc3ccco3)c2[C@@H]2CCOC2)cc1 65508325 IJSNUVJASSKTMV-OAHLLOKOSA-N 294.354 3.695 0 50 CHAA Cc1ccc2[nH]c(Cn3ccnc3[C@@H]3CC=CCC3)nc2c1 72149262 WIQLNJPXNFVIOU-CQSZACIVSA-N 292.386 3.940 0 50 CHAA Cc1ccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@H]3C4)c(C)c2c1 91468762 IPEYZOQBBSNKAF-KGLIPLIRSA-N 282.387 3.799 0 50 CHAA COC(=O)Cc1cccc(-c2ccc(OC)cc2Cl)c1 97757182 RMCLMARBMSTQBQ-UHFFFAOYSA-N 290.746 3.731 0 50 CHAA Cc1ncsc1/C=C/c1ncc(Br)s1 193050883 QGIMABXHQAZSCP-NSCUHMNNSA-N 287.207 3.841 0 50 CHAA Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)c1cc2ccccc2o1 216407193 MRSDBTYKVSHTGS-LBPRGKRZSA-N 297.358 3.606 0 50 CHAA C[C@@H](c1ccc(C(=O)O)o1)N1CC[C@@H](c2ccccc2)C1 217990294 XDOMRYDHWLBXEU-GXTWGEPZSA-N 285.343 3.528 0 50 CHAA C[C@@H]1CC[C@H](c2nc(-c3cccc(Cl)c3F)no2)O1 225605000 IARPDIMHDJATGA-GMSGAONNSA-N 282.702 3.769 0 50 CHAA Cc1nccn1CCN1CCCC[C@H]1c1ccc(F)cc1 244811493 SDTOGCXUMXSOFT-KRWDZBQOSA-N 287.382 3.558 0 50 CHAA CCc1cccc(CC)c1[C@H](OCCNC)c1ccccn1 252488616 IVPBUMRCYPAPAN-LJQANCHMSA-N 298.430 3.532 0 50 CHAA Clc1ccc2nc(NC[C@H]3CCCS3)cnc2c1 624031186 YYSUJNKFUTTWAZ-SNVBAGLBSA-N 279.796 3.591 0 50 CHAA C/C(=C\c1ccccc1)CNC[C@@H]1CCCN2CCCC[C@H]12 952960006 MBAMFAQJEOBGCF-KSRMRMEDSA-N 298.474 3.944 0 50 CHAA Cn1cc(-c2ccc(Oc3ncns3)cc2)c(C2CC2)n1 1875291548 DBGAGWAEMZWRIU-UHFFFAOYSA-N 298.371 3.608 0 50 CHAA C[C@@H]1[C@H]2CCCC[C@H]2[C@@H](C)N1C(=O)c1ccccc1 2325875070 FMSWYRXIKKMBGO-XOUADPBQSA-N 257.377 3.726 0 50 CHAA O=C(NCc1ccccc1Cl)Nc1ccc(F)cc1 137542 MJRLOMIVRVZODE-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA O=C(Nc1ccc(F)cc1F)Nc1ccc(F)cc1F 141695 VUETVEFQZBLGNC-UHFFFAOYSA-N 284.212 3.887 0 50 CHAA CCc1cccc(OCC(=O)Nc2ccc(C)c(C)c2)c1 145565 PXGDRASRSXCRCE-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA CCOc1cc(C=O)ccc1OCc1ccccc1C 151822 KEMWVNNQUJCALP-UHFFFAOYSA-N 270.328 3.785 0 50 CHAA in-vitro Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C 283721 ZSIACQWHDVUCHB-UHFFFAOYSA-N 274.385 3.753 0 50 CHAA O=S(=O)(c1ccccc1)c1ccc2ccccc2c1 399336 GBFRFHIQYNFBLU-UHFFFAOYSA-N 268.337 3.673 0 50 CHAA Cc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3ncnn32)cc1 407818 AADZTPCEHBQRGA-SJORKVTESA-N 290.370 3.733 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1ccccc1Cl 436170 SZYWALQGNTVOSO-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA CC(=O)[C@H](C)Sc1ncc(C(F)(F)F)cc1Cl 1397408 ATCNQEAVIYDOML-LURJTMIESA-N 283.702 3.823 0 50 CHAA CC1=NN(C(=O)CCc2ccccc2)[C@@H](c2ccccc2)C1 1443649 RPKXMRBSVLTEJJ-GOSISDBHSA-N 292.382 3.969 0 50 CHAA Cc1ccc(-c2cc(C(F)F)n3nccc3n2)s1 2766610 MFLRPYZCQDYYKZ-UHFFFAOYSA-N 265.288 3.704 0 50 CHAA CC[C@@H](C)NCCOc1ccc(Br)cc1C 2823780 SJDPKFRMUBPJOF-LLVKDONJSA-N 286.213 3.524 0 50 CHAA CC(=O)Oc1ccc(-c2cccc(C(=O)OC(C)C)c2)cc1 2967814 IKHBACXKZZWYNE-UHFFFAOYSA-N 298.338 3.844 0 50 CHAA COc1ccc(C(=O)c2ccc(Cl)cc2)cc1F 4242503 NKZCFJJKOCNILS-UHFFFAOYSA-N 264.683 3.719 0 50 CHAA C[C@H]1OC(=O)C(c2ccccc2)=C1c1ccccc1 4825979 DDMADUZLLJZTOA-GFCCVEGCSA-N 250.297 3.543 0 50 CHAA CCNCCOc1ccc2ccccc2c1Br 6703338 AKKUDJCPYCXONW-UHFFFAOYSA-N 294.192 3.591 0 50 CHAA Cc1ccc(NC(=S)NCCc2ccccc2)c(C)c1 8683639 CAMCCOHFUWSHGW-UHFFFAOYSA-N 284.428 3.833 0 50 CHAA C[C@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2)C1 13328102 WFHKFFWCIDBZRJ-VIFPVBQESA-N 272.175 3.866 0 50 CHAA Cc1ocnc1C(=O)N1CCCC[C@H]1CCc1ccccc1 82120011 IGCPZHRXCUXSJY-INIZCTEOSA-N 298.386 3.611 0 50 CHAA O=C(O)CCCCN1CCCC2(CCCCCC2)C1 181571678 XIMZSLDLGOHHTD-UHFFFAOYSA-N 267.413 3.678 0 50 CHAA CCN(CC)Cc1cc(Br)ccc1Cl 218024712 XKUAHQDVTCMGNG-UHFFFAOYSA-N 276.605 3.944 0 50 CHAA Cc1cc(N2CCC[C@H]2C[C@@H]2C[C@H]3CC[C@H]2C3)ncn1 225424046 QQLMAALHLFTSFJ-VGWMRTNUSA-N 271.408 3.580 0 50 CHAA CC(C)c1nc(-c2ccc[nH]2)n(Cc2ccc(F)cc2)n1 826589756 WIIVNURWIFANRM-UHFFFAOYSA-N 284.338 3.584 0 50 CHAA COc1ccccc1SCCN1CCC(F)(F)CC1 1616034492 MIHSRALPAFKUOR-UHFFFAOYSA-N 287.375 3.518 0 50 CHAA Cc1ccc(C)c(-c2n[nH]cc2CN2C[C@H]3C[C@]3(C)C2)c1 1772811728 XMHWKUOFDANDBI-CRAIPNDOSA-N 281.403 3.535 0 50 CHAA CCOc1cccc(-c2ccc(OCC)c(OCC)c2)n1 1875326561 LNPBRWPRFKGIPJ-UHFFFAOYSA-N 287.359 3.945 0 50 CHAA Cc1ccc2ncccc2c1-c1ccc2nc(O)n(C)c2c1 1875350003 WQVRELCFOFJPSQ-UHFFFAOYSA-N 289.338 3.803 0 50 CHAA COc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1OC 129436 OLAUVAKXKUTKGE-UHFFFAOYSA-N 286.327 3.540 0 50 CHAA Cc1cc(Br)c(Br)cc1C 391569 BCIDDURGCAHERU-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA O=C(Cc1ccc(Cl)cc1)NC1CCCCCC1 444077 IWPUKSUJFMMOBD-UHFFFAOYSA-N 265.784 3.722 0 50 CHAA CCOc1cc(CO)ccc1OCc1cccc(Cl)c1 474533 BPHWYQWMFDLDMW-UHFFFAOYSA-N 292.762 3.810 0 50 CHAA O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)o1 2521385 OJENWIFMNHMEFI-UHFFFAOYSA-N 286.205 3.576 0 50 CHAA CC[C@H](C)NCCOc1ccc(Br)cc1C 2823781 SJDPKFRMUBPJOF-NSHDSACASA-N 286.213 3.524 0 50 CHAA COc1cc(C)ccc1OCCOc1ccc(F)cc1 2985342 VHMAMNHGRQJKBW-UHFFFAOYSA-N 276.307 3.601 0 50 CHAA CCOc1ccc(NC(=S)NCc2ccccc2)cc1 4134529 OYAJFBUQMRKKIV-UHFFFAOYSA-N 286.400 3.572 0 50 CHAA Brc1cccc(CNC2CCCCC2)c1 4480528 VEACIKSVOHWIRD-UHFFFAOYSA-N 268.198 3.871 0 50 CHAA CCn1c(/C=C\c2ccccc2C)nc2ccccc2c1=O 4725176 ZWVKJFXMRQASEF-SEYXRHQNSA-N 290.366 3.895 0 50 CHAA CCOC(=O)Nc1cc(C(F)(F)F)ccc1Cl 4776518 YQJNQFXRINDHJP-UHFFFAOYSA-N 267.634 3.927 0 50 CHAA CC(C)(C)c1ccc(CCC(=O)NCc2ccco2)cc1 10367757 GWKWSBFLPCYTNH-UHFFFAOYSA-N 285.387 3.826 0 50 CHAA CCCCN(Cc1ccco1)Cc1cnn(CCC)c1C 55197964 KVFVSOSXDIMTAN-UHFFFAOYSA-N 289.423 3.997 0 50 CHAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1F 8481111 ZEQHBOJZQBAUJM-CQSZACIVSA-N 291.297 3.761 0 50 CHAA CSCc1ccc(C(=O)Nc2cccc3cccnc23)o1 9753242 KZAPODRGGQGSKE-UHFFFAOYSA-N 298.367 3.943 0 50 CHAA Cc1ccc(CN2CCC[C@@H](C(=O)Cc3ccccc3)C2)o1 72426282 NYINODKBOAJIBR-QGZVFWFLSA-N 297.398 3.612 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1sccc1Cl 261581133 FUVLZEADDSAMAK-DLOVCJGASA-N 299.823 3.619 0 50 CHAA O=c1oc2ccc(Cl)cc2cc1-c1ccncc1 31483835 JRWFNWPQMYOVSQ-UHFFFAOYSA-N 257.676 3.508 0 50 CHAA Fc1ccc(CNc2cnc3c(c2)COCC3)c(Cl)c1 375041172 QBALWXVHJTZPLX-UHFFFAOYSA-N 292.741 3.559 0 50 CHAA CC(C)(C)n1ncc2c1NC(=O)C[C@H]2C1CCCCC1 72116122 BKTGIIBSVFQSPP-LBPRGKRZSA-N 275.396 3.644 0 50 CHAA CO[C@H](C)c1cccc(-c2ccc(C(C)C)nn2)c1 426612550 PAJGCSCCQKMVHN-GFCCVEGCSA-N 256.349 3.974 0 50 CHAA Clc1csc(CN2CC3(CCOCC3)[C@H]2C2CC2)c1 293659363 NTBNFSGYRLGPDH-CQSZACIVSA-N 297.851 3.793 0 50 CHAA CC(C)c1noc(-c2cc(-c3ccccc3)on2)n1 95389095 JOZDFPKPBGQFKE-UHFFFAOYSA-N 255.277 3.515 0 50 CHAA CCN(Cc1cscn1)Cc1c(F)cccc1Cl 243914727 BKABFSGKYHLGHM-UHFFFAOYSA-N 284.787 3.958 0 50 CHAA C=CC(=O)N[C@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875366774 UBZBWSCGRLQBQP-STQMWFEESA-N 283.293 3.644 0 50 CHAA CC(C)N(C(=O)[C@@H]1CCCc2c(O)cccc21)C1CCC1 190481115 RYHWLBKBBFGMJS-MRXNPFEDSA-N 287.403 3.602 0 50 CHAA COc1ccc(/C=C/C(=O)Oc2cccc(C)c2)cc1 315668 VMKCIGQYQDDDMW-DHZHZOJOSA-N 268.312 3.622 0 50 CHAA CCOC(=O)C[C@H](c1c[nH]c2ccccc12)C(F)(F)F 5325686 FRQPODIGUPDTBK-LLVKDONJSA-N 285.265 3.767 0 50 CHAA CC1=C(C)C[C@@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]2C1 13563137 CGWXKEJBRUOWRX-GJZGRUSLSA-N 283.371 3.539 0 50 CHAA COc1ccc(-c2ccc(CCC(=O)N3CCCC3)o2)cc1 15867455 PGEPPFOSXJIVDJ-UHFFFAOYSA-N 299.370 3.510 0 50 CHAA C[C@H](CN1CCN(Cc2ccccc2)CC1)c1ccccc1 19849849 RIIITVMIXRZTNP-GOSISDBHSA-N 294.442 3.608 0 50 CHAA CC(C)(C)[C@H]1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1 5130784 GUCWTMVXCIIUAL-ZETCQYMHSA-N 294.445 3.798 0 50 CHAA c1cc2c(-c3noc(C4CC5(CCC5)C4)n3)cc[nH]c-2n1 351384745 RPGQDCHRDHDIMQ-UHFFFAOYSA-N 280.331 3.612 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 1857524366 QADHLRWLCPCEKT-RUOITVIXSA-N 290.447 3.671 0 50 CHAA COc1cc(C=O)ccc1OCCSc1ccccc1 2866721 KYWCQJJYLRDYOP-UHFFFAOYSA-N 288.368 3.679 0 50 CHAA Cc1cccc2c(-c3cnc4nsnc4c3)cncc12 2325855012 DMXVZCHTRYYQFU-UHFFFAOYSA-N 278.340 3.610 0 50 CHAA O=C(CCCC(=O)c1ccccc1)c1ccccc1 87591 YOLLTWVIOASMFW-UHFFFAOYSA-N 252.313 3.923 0 50 CHAA Cc1ccc(-n2nc(C)c3c(C)cc(=O)oc32)cc1Cl 94177 OYVIGFHVAVPGGL-UHFFFAOYSA-N 288.734 3.557 0 50 CHAA COc1ccc(CNC2CCCC2)c2ccccc12 227907 HCQPAQGBXXJFMI-UHFFFAOYSA-N 255.361 3.881 0 50 CHAA Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 279832 WUVQDFKBUGKFCX-UHFFFAOYSA-N 298.405 3.580 0 50 CHAA Brc1ccc(NCc2ccco2)cc1 293367 DUXSRJPPSMEQMQ-UHFFFAOYSA-N 252.111 3.654 0 50 CHAA O=C(CSc1ccccc1)Nc1ccc(F)c(F)c1 303765 SMLPEDKPYZBNTQ-UHFFFAOYSA-N 279.311 3.696 0 50 CHAA Cc1cc(O)c(NC(=O)c2ccccc2C)cc1C 330808 KQKLHAPBTGXMAU-UHFFFAOYSA-N 255.317 3.570 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1Cl 455389 ILXBLCBBQZWABS-VXGBXAGGSA-N 281.783 3.508 0 50 CHAA COc1ccccc1/C=C/C(=O)Nc1cccc(C)c1C 469225 FGYLARHBJBQAOP-VAWYXSNFSA-N 281.355 3.964 0 50 CHAA CCSc1nnc(NC(=O)CCC2CCCCC2)s1 483331 HDLCMCQTNOUOIR-UHFFFAOYSA-N 299.465 3.949 0 50 CHAA CC(C)=CCOc1cc(C)cc2oc(=O)cc(C)c12 608827 PPRFZJGXWQZWSI-UHFFFAOYSA-N 258.317 3.755 0 50 CHAA biogenic C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1 38748 AIPPIGGRNVDNII-NSHDSACASA-N 259.736 3.831 0 50 CHAA O[C@H](c1ccccc1Cl)C(Cl)(Cl)Cl 1687086 CFMLFQVQUCIPIX-SSDOTTSWSA-N 259.947 3.744 0 50 CHAA COc1ccc(NC(=O)Oc2ccc(C(C)=O)cc2)cc1 1751315 PGFCROQFLRQPQJ-UHFFFAOYSA-N 285.299 3.509 0 50 CHAA COc1ccc2[nH]c(SCCc3ccccc3)nc2c1 4114826 VEKYPEUBEYAVHF-UHFFFAOYSA-N 284.384 3.906 0 50 CHAA COc1ccccc1NC(=O)N1c2ccccc2C[C@@H]1C 6731811 LCABAJWVYQOJOD-LBPRGKRZSA-N 282.343 3.678 0 50 CHAA O[C@@]1([C@H](c2ccccc2)c2ccccn2)C[C@H]2CC[C@H]1C2 101363081 UKDCMSHMZOGCPU-WQCNXYOZSA-N 279.383 3.765 0 50 CHAA O=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)cc1 65349762 XFSNYZOUSWRPPL-UHFFFAOYSA-N 260.676 3.518 0 50 CHAA Cc1cccc([C@H](O)c2ccc(Cl)c(F)c2)c1 4242514 UIAIQCCCTNMRRN-AWEZNQCLSA-N 250.700 3.869 0 50 CHAA Cc1c(Br)ccc(S)c1Br 71792191 YLTMQZHFKJEZFM-UHFFFAOYSA-N 282.000 3.809 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1C[C@H]1C 2777207 PVMUYNYJZNOCDN-PWSUYJOCSA-N 261.365 3.587 0 50 CHAA Cc1cccc(CN2CCCC[C@@H]2CCc2ccccn2)n1 215800323 YZMTYPLJNLWPEV-LJQANCHMSA-N 295.430 3.772 0 50 CHAA COc1cccc(OC)c1-c1cnc2sc(C)nc2c1 1239671044 KWVCKOHEXOLUDB-UHFFFAOYSA-N 286.356 3.684 0 50 CHAA Cc1ccc2[nH]c(CN(C)Cc3cccnc3)cc2c1C 170598070 BVCXGTJEICTFNV-UHFFFAOYSA-N 279.387 3.812 0 50 CHAA CC(C)c1cccc(NC(=O)c2cnc3n2CCCC3)c1 170685909 HRDSIGMCZOCAHR-UHFFFAOYSA-N 283.375 3.595 0 50 CHAA CCc1cnc(NCc2cc(C)nc(Cl)c2)s1 170619387 BXTBHTTUZUDSKA-UHFFFAOYSA-N 267.785 3.674 0 50 CHAA CC(C)[C@@H]1CCCN(C(=O)CO[C@H]2CCCC[C@@H]2C)CC1 225432507 QNQKLJSOEBOSIJ-BBWFWOEESA-N 295.467 3.866 0 50 CHAA CC(=Cc1ccc(OC(C)C)cc1)c1cnccn1 1857533351 QMOFNDAOAUBHIG-UHFFFAOYSA-N 254.333 3.824 0 50 CHAA O=C1c2ccccc2-c2ccc(Br)cc21 133342 MTCARZDHUIEYMB-UHFFFAOYSA-N 259.102 3.661 0 50 CHAA in-vitro Cc1cc(C)c(C)c(OCCCCn2ccnc2)c1 13284778 VXYDCIGJEJZNIX-UHFFFAOYSA-N 258.365 3.668 0 50 CHAA CCN1CC[C@@H](n2ccnc2-c2oc3ccccc3c2C)C1 1857731963 VYRBIULMOZMEGM-CQSZACIVSA-N 295.386 3.871 0 50 CHAA Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccccc2)c1 464875 VZAVJEDBWPGFPN-CQSZACIVSA-N 269.344 3.709 0 50 CHAA CC1(C)C[C@H](NC(=O)NCc2ccco2)c2ccccc21 119534347 ZATXXEULWNCHDL-HNNXBMFYSA-N 284.359 3.501 0 50 CHAA CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1C(F)(F)F 170652406 DTYHLCHMLPYVNX-NXEZZACHSA-N 281.318 3.880 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 3849584 QGXBDMJGAMFCBF-DQPZPLTKSA-N 290.447 3.959 0 50 CHAA in-vitro Cc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1 196941 LDNGMLUUTSJXLN-KRWDZBQOSA-N 262.356 3.711 0 50 CHAA biogenic O=C(Nc1ccncc1)c1ccc(Cl)cc1Cl 290615 CNUMGKSMDVCODH-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1C 362472 JXHHSQTUNNVMEC-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA Cc1cc(C)c(NC(=O)OCCc2ccccn2)c(C)c1 392504 NCMUZYWIJYWCOR-UHFFFAOYSA-N 284.359 3.798 0 50 CHAA COC(=O)Nc1cc(Cl)c(Cl)cc1Cl 395321 IDUGDCYYCVYMFU-UHFFFAOYSA-N 254.500 3.825 0 50 CHAA CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)cc2)cc1 398604 KRWHJVJNNSIGQG-UHFFFAOYSA-N 283.331 3.597 0 50 CHAA O=C1CCc2cc(OCc3ccc(Cl)cc3)ccc2O1 556270 NFFQNGUKXDPLAV-UHFFFAOYSA-N 288.730 3.771 0 50 CHAA Cc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1 557757 WFLYWVOPIGRLMX-UHFFFAOYSA-N 277.270 3.849 0 50 CHAA COc1cccc(C(=O)N[C@H](C)CCCC(C)C)c1 1795889 KSORRBJGVNOIRB-CYBMUJFWSA-N 263.381 3.640 0 50 CHAA CC[C@@H](C(=O)Nc1cc(C(=O)O)ccc1C)c1ccccc1 2880965 MVPUXIWGZNRGNE-OAHLLOKOSA-N 297.354 3.826 0 50 CHAA O[C@]1(c2ccccc2)CCC[C@@H](NCCc2ccccc2)C1 3080591 QMHZMMJDSLLMCF-WOJBJXKFSA-N 295.426 3.649 0 50 CHAA Cc1cc(C)cc(OCC(=O)Oc2cccc(C)c2C)c1 4820530 PRRZFLOUFIMGTF-UHFFFAOYSA-N 284.355 3.905 0 50 CHAA CC[C@H](Oc1cccc(C)c1)C(=O)NC1CCCCC1 6697559 YVHGFACFVBNVMZ-INIZCTEOSA-N 275.392 3.601 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)c(C)c1 7053046 SYCPFJJZIGMBFB-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA Cc1cc(C)c(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)c(C)c1 7811706 QJJDAZBOTWSGLG-ZIAGYGMSSA-N 288.435 3.528 0 50 CHAA Oc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 22023263 SUWVCQVCKCEUSC-QGZVFWFLSA-N 268.360 3.514 0 50 CHAA Cc1ccn2c(C(=O)CSc3ccccc3)c(C)nc2c1 4003152 CDBQPALJQSMKSD-UHFFFAOYSA-N 296.395 3.926 0 50 CHAA COc1ccc([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)cc1 2783432 HAECUXMMOOWBFU-QWHCGFSZSA-N 293.317 3.563 0 50 CHAA C[C@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 124085771 BXPLVMYBFSKQHM-YXMPFFBPSA-N 291.341 3.696 0 50 CHAA CC1(C)C[C@H]1C(=O)NCCc1cccc2ccccc12 502056135 PNMKYBZUTLLZAG-INIZCTEOSA-N 267.372 3.545 0 50 CHAA Cc1ccc(CC(=O)Nc2ccccc2F)c(C)c1 72437728 WFXPDVWLAKZPLP-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCc1ncc(CN(C)[C@H](CC)c2ccccc2)cn1 220571879 JGFNKQDGCDVKSX-MRXNPFEDSA-N 269.392 3.622 0 50 CHAA CCCc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)n[nH]1 426597206 JPHJXNFUDBPDBY-AWEZNQCLSA-N 298.434 3.971 0 50 CHAA Cc1cc2cc(C(=O)N[C@@H]3COC4(CCCC4)C3)ccc2o1 91876956 HVWFAOTXBPKRHD-HNNXBMFYSA-N 299.370 3.573 0 50 CHAA C[C@]12CC[C@H]3[C@H](CC[C@H]4CC(=O)CC[C@H]43)[C@H]1CC[C@H]2O 253596448 RHVBIEJVJWNXBU-XFCWKACOSA-N 276.420 3.569 0 50 CHAA CCOC(=O)Cc1c(OC(F)F)ccc(Cl)c1Cl 263625363 ZGINBXWJUKBUOI-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA O=C(C[C@@H]1CC1(F)F)NCC1(c2ccc(Cl)cc2)CC1 534666239 CUNLWYPRGTWHIF-LLVKDONJSA-N 299.748 3.533 0 50 CHAA CC(C)CN1Cc2cc(Cl)ccc2O[C@@H](C)C1 299769456 PNMZNSUSEMVWLK-NSHDSACASA-N 253.773 3.579 0 50 CHAA CC[C@H](Nc1cccnc1Cl)c1nc(C2CCC2)no1 874435406 RMGFDXDKQDNPFI-JTQLQIEISA-N 292.770 3.949 0 50 CHAA COc1ccc(Cl)c(-c2ccc(CC(=O)O)cc2)c1 74938284 HOGDZTPEZJGOOR-UHFFFAOYSA-N 276.719 3.643 0 50 CHAA in-vitro O=C(CC1=CCCCC1)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 630327880 ZAAMHAWWGMFOQP-JKSUJKDBSA-N 299.370 3.704 0 50 CHAA CC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 4935160 VFAXHMNLZQEHDE-UHFFFAOYSA-N 260.362 3.627 0 50 CHAA Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccccc1 5730086 JFVLCXHMAGAGHF-UHFFFAOYSA-N 282.295 3.908 0 50 CHAA CCc1ccc(CN2CCC[C@@H]2c2ccco2)nc1 220031466 ZAXIIHBCLKGKJA-OAHLLOKOSA-N 256.349 3.574 0 50 CHAA COc1ccccc1[C@H](O)c1nc2ccccc2n1C(C)C 239193 BNISZTCVCJOURU-KRWDZBQOSA-N 296.370 3.708 0 50 CHAA COc1ccc(OC)c(CNc2cc(C)cc(C)c2)c1 275024 MCXKUHRDZUGVHZ-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA Cc1cc(C)cc(NC(=S)NC(=O)c2ccccc2C)c1 342164 VJDADODRIRESFA-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA COc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1 474858 JGSYVQOBSWQAIW-UHFFFAOYSA-N 283.371 3.749 0 50 CHAA Cc1cc(C)cc(NC(=S)N2CCC[C@@H](C)C2)c1 543847 JFRSSVQGFDUBTM-LLVKDONJSA-N 262.422 3.732 0 50 CHAA C[C@H]1CCC[C@H](C)N1C(=O)/C=C/c1ccc(F)cc1 1198750 LSQVROVJGLHLQI-DPGNGVPNSA-N 261.340 3.628 0 50 CHAA CCCCOc1ccc(C(=O)Nc2cccc(O)c2)cc1 2898924 WPOSCVGOZNKCLX-UHFFFAOYSA-N 285.343 3.823 0 50 CHAA O=C(NCc1ccco1)c1cccc(Cl)c1Cl 2978375 RZQJZPWBMZJVPG-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA COCCCNCCCOc1c(C)cccc1C(C)(C)C 3460769 WIULYQOTKSTBQC-UHFFFAOYSA-N 293.451 3.688 0 50 CHAA Cc1ccc(C2(c3ccc(C)o3)C(=O)Nc3ccccc32)o1 3846759 NVPFHVZAGXVHQF-UHFFFAOYSA-N 293.322 3.776 0 50 CHAA biogenic O=C(Nc1ccc(C(=O)O)cc1)Nc1ccccc1Cl 4776659 WAFFEIYQHMXIDW-UHFFFAOYSA-N 290.706 3.682 0 50 CHAA CC(C)Oc1ccc(CNC(=O)Oc2ccccc2)cc1 4856828 DPLYFDLIVMMJHJ-UHFFFAOYSA-N 285.343 3.762 0 50 CHAA Cc1ccc(-n2c(S)nnc2-c2cccc(C)c2)cc1 5687777 SXHDEAZKUNROPB-UHFFFAOYSA-N 281.384 3.840 0 50 CHAA CC(C)Oc1ccc(NC(=O)c2ccccc2F)cc1 6701608 MWHDIASMCXBGOS-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA COc1ccc(OC)c(NC(=O)NC2CCCCCC2)c1 6742224 UTPIRLGJMRPQPJ-UHFFFAOYSA-N 292.379 3.548 0 50 CHAA CC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1 6745605 NPJGBELIUAUTBI-MRXNPFEDSA-N 266.344 3.528 0 50 CHAA CSCC(=O)N1CCC[C@H](CCc2ccccc2C)C1 12597275 BFFVZUBMXDIQSX-OAHLLOKOSA-N 291.460 3.529 0 50 CHAA Cc1ccccc1CS(=O)(=O)Nc1cccc(C)c1C 16578903 NORDDFIZZPBMJY-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA Cc1cc(C)c2ccc(-c3c(C)noc3C)nc2c1O 32533028 KPUSABNHSPNKDL-UHFFFAOYSA-N 268.316 3.829 0 50 CHAA O=c1[nH]sc(-c2ccccc2)c1-c1ccccc1 34104372 GKWBHVGKDSBEEI-UHFFFAOYSA-N 253.326 3.770 0 50 CHAA C[C@H](O)c1ccc(-n2ccnc2-c2ccccc2)cc1 65371921 PEYPWHDYFPSITE-ZDUSSCGKSA-N 264.328 3.593 0 50 CHAA Cc1ccc(-c2ccccc2CCN)c2cccnc12 67447376 DSYZMEDVDKZAPR-UHFFFAOYSA-N 262.356 3.711 0 50 CHAA CCC(=O)O[C@](CC)(c1ccccc1)[C@H]1CCN(CC)C1 71772232 OBYFEDCJFQJOBI-FUHWJXTLSA-N 289.419 3.587 0 50 CHAA CN1CCc2c1nc1ccccc1c2Nc1ccccc1 71772793 LACVDDNSKFALKP-UHFFFAOYSA-N 275.355 3.971 0 50 CHAA CSc1cccc(CN(C)c2nnc(C(C)(C)C)o2)c1 91434490 SZKBAECVSACPKE-UHFFFAOYSA-N 291.420 3.725 0 50 CHAA COc1cc(Cl)ccc1NC(=O)OC(C)(C)C 95868246 HMZLLBSZIVWLTD-UHFFFAOYSA-N 257.717 3.696 0 50 CHAA CCc1noc(CC)c1CN[C@@H](C)c1sc(C)nc1C 178401102 TWNNTICUVCZXLM-VIFPVBQESA-N 293.436 3.724 0 50 CHAA Cc1noc(C)c1[C@@H](C)CNC(=O)c1csc(C)c1C 179990218 XISXTQXGUOZBHO-QMMMGPOBSA-N 292.404 3.503 0 50 CHAA CN(Cc1ccc([C@@H]2CCCO2)s1)C1CCSCC1 215846980 STQCKRVYCAXNHJ-AWEZNQCLSA-N 297.489 3.927 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccc(Cl)cc1 227218829 DYJFROHVVAUQDU-QEJZJMRPSA-N 293.794 3.558 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3[C@H](O)[C@H](O)CC[C@]3(C)[C@H]1CC2 257346109 REEYLTSFIVPASH-NOGMMUBHSA-N 292.463 3.751 0 50 CHAA CC[C@@H](NC(=O)N(C)OCc1ccccc1)c1ccccc1 779629215 PYRPMNWNIOXXLY-QGZVFWFLSA-N 298.386 3.911 0 50 CHAA O=C(Nc1ccccc1CN1CCCCC1)[C@@H]1CC12CCC2 827701494 AAAHPEXJKFODLR-INIZCTEOSA-N 298.430 3.801 0 50 CHAA Cc1nc2c(NCc3cn(C(C)C)nc3C)cccc2o1 870999474 NGTNVXWBEDZHCN-UHFFFAOYSA-N 284.363 3.834 0 50 CHAA CCc1csc([C@H](C)NC(=O)[C@H]2CC[C@H](C)CC2)n1 910742273 GBIYDQKJVAODHR-SRVKXCTJSA-N 280.437 3.709 0 50 CHAA C[C@@H](C[C@H]1CCOC1)NCc1ccccc1-c1ccncc1 2325738540 LZDRELCXUAJBFL-JKSUJKDBSA-N 296.414 3.653 0 50 CHAA Cc1cc(-c2cccn3nccc23)c2cnccc2c1 2325854697 QNGPSPKDMCSIQV-UHFFFAOYSA-N 259.312 3.858 0 50 CHAA CCc1ccccc1NC(=S)NC(=O)c1ccc(C)cc1 43965 PCGHJFKRCHNORG-UHFFFAOYSA-N 298.411 3.684 0 50 CHAA CCOC(=O)c1c(N)sc(C)c1-c1ccc(F)cc1 102697 JKQGEOJZNXXFDI-UHFFFAOYSA-N 279.336 3.622 0 50 CHAA CC1=C[C@@H](C)C2(COC(c3cccnc3)OC2)[C@H](C)C1 286766 HQQCPGVJMZLJRT-QBBMROGASA-N 273.376 3.736 0 50 CHAA biogenic CCOc1ccc([C@@H](C)NC(=O)c2cccc(F)c2)cc1 306695 TYEXLIMYWKGBJO-GFCCVEGCSA-N 287.334 3.715 0 50 CHAA COc1cccc(NC(=O)Oc2cccc3cccnc23)c1 395368 DPXMLSDSCUXHRR-UHFFFAOYSA-N 294.310 3.854 0 50 CHAA CCCC[C@H](CC)C(=O)Nc1ccc(N(C)C(C)=O)cc1 2843936 FUBWPRHNYIOLRZ-AWEZNQCLSA-N 290.407 3.824 0 50 CHAA Cc1cc(OCCOCCN2CCCC2)ccc1C(C)C 3002229 DJXXAAZCZQAFBJ-UHFFFAOYSA-N 291.435 3.610 0 50 CHAA CCOc1c(CN[C@@H](C)c2ccccc2)cccc1OC 6702283 YSBIBYJLXUSZPO-AWEZNQCLSA-N 285.387 3.945 0 50 CHAA C[C@H](NC(=O)Nc1cccc2ccccc12)[C@@H]1CCCO1 6731744 AECSJCCSYOZRGK-LRDDRELGSA-N 284.359 3.529 0 50 CHAA CCCN1CCC(N[C@H](CC(C)C)c2cccnc2)CC1 65526049 KNSDBHSGGHYAOT-GOSISDBHSA-N 289.467 3.633 0 50 CHAA Cc1cccc([C@@H](O)c2ccc(F)c(Cl)c2)c1 4242506 XKMYQLDNGMBQFK-CQSZACIVSA-N 250.700 3.869 0 50 CHAA Cc1ccsc1CN1CCC(N2CCCCC2)CC1 23280505 HYZWVRSZLWLGLD-UHFFFAOYSA-N 278.465 3.507 0 50 CHAA O=C(NC1CCCC1)N1CCC[C@@H]1c1ccc(F)cc1 31031588 FBUMPDHSMOVHCK-OAHLLOKOSA-N 276.355 3.615 0 50 CHAA Oc1cccc(CN2CC(Cc3ccccc3Cl)C2)c1 485301486 JWOMQWKOADFSGG-UHFFFAOYSA-N 287.790 3.720 0 50 CHAA O=C(Nc1ccncc1F)C1(c2cccc(Cl)c2)CC1 132164592 WATFWBXTWLOQIU-UHFFFAOYSA-N 290.725 3.544 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccncc1)N2 257371825 VDXDYLVGDYUSRS-ZTFGCOKTSA-N 296.370 3.725 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1cc(Cl)ccc1C 822699229 GPWFGCGNRMMCSE-GFCCVEGCSA-N 264.756 3.831 0 50 CHAA Fc1cc(OC[C@@H]2C[N@@]2C2CCC2)cc(-c2cccnc2)c1 1875380129 GBTCBHZPPNMGBM-UWJYYQICSA-N 298.361 3.503 0 50 CHAA C=CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 1335298157 BLVDVAVGYBHNOQ-UHFFFAOYSA-N 257.264 3.743 0 50 CHAA c1ccc(C2CCC(NCc3ccccn3)CC2)cc1 19956988 XNMZRZQVBAUPKP-UHFFFAOYSA-N 266.388 3.898 0 50 CHAA Fc1cccc(CNCC2(N3CCCCC3)CCCC2)c1 1506395670 DSGVHHVCPDTVGD-UHFFFAOYSA-N 290.426 3.714 0 50 CHAA OCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 116991049 YPVVIPKSYPCELD-UHFFFAOYSA-N 284.233 3.870 0 50 CHAA Cc1ccc(C2(CC(=O)O)CCC(F)(F)CC2)cc1 1772718304 WZOXRNHVOXTOIJ-UHFFFAOYSA-N 268.303 3.917 0 50 CHAA C[C@@]12C[C@H]1CN(Cc1cc(C3CCCCC3)no1)C2 1772816310 NFUHRKRXVHSFGC-BBRMVZONSA-N 260.381 3.564 0 50 CHAA CC(C)(C)NCCOCCOc1cccc2ccccc12 5520687 ODZKDPAXBXYMKP-UHFFFAOYSA-N 287.403 3.623 0 50 CHAA COc1cccc(NC(=O)[C@H]2[C@H]3CCCCC=C[C@@H]32)c1 5101669 PGDMXBZVARMRRJ-HRCADAONSA-N 271.360 3.626 0 50 CHAA O=C1CS[C@@H](c2ccc(F)cc2)N1Cc1ccccc1 5186773 ZLVRFIXEINUVHY-INIZCTEOSA-N 287.359 3.600 0 50 CHAA CC(C)=CCC[C@@H](C)C(=O)OCCOc1ccccc1 5193857 WGUCBIWCUXRVBK-OAHLLOKOSA-N 276.376 3.991 0 50 CHAA Cc1ccc(NCc2nnc(-c3ccccc3)o2)cc1F 12080472 AKJLPJPVIXWLAW-UHFFFAOYSA-N 283.306 3.796 0 50 CHAA Cc1ccccc1CC[C@H]1CCCN(C(=O)C2CCC2)C1 15065700 LPTNWLSBLJQIAD-MRXNPFEDSA-N 285.431 3.966 0 50 CHAA CCc1ccc2occ(CC(=O)Nc3nccs3)c2c1 16527129 ZEUFCLSWKVOONA-UHFFFAOYSA-N 286.356 3.633 0 50 CHAA C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cn1 4551662 GVCFPKWXUSEBRD-PKNBQFBNSA-N 272.735 3.777 0 50 CHAA COc1ccc(CCN(C)[C@@H]2CCC(C)(C)C2)cc1OC 1258601793 FADHPVWPRCVHNV-OAHLLOKOSA-N 291.435 3.757 0 50 CHAA CC(C)Oc1cccc(C(=O)NC2CCCCC2)c1 6702102 OHOSXJUMYKHABF-UHFFFAOYSA-N 261.365 3.536 0 50 CHAA Cc1ccc(NC(=O)N2c3ccccc3C[C@@H]2C)cc1 6746521 UJYUQBOJJTUMFM-ZDUSSCGKSA-N 266.344 3.978 0 50 CHAA C(CN1CCCC1)=C1CCC(=CCN2CCCC2)CC1 1857796599 TVAJPZGAFUWJJA-UHFFFAOYSA-N 274.452 3.605 0 50 CHAA C[C@@H](NC(=S)Nc1ccccc1)c1ccccc1 46511 KPHXIOWPVPBEKR-GFCCVEGCSA-N 256.374 3.734 0 50 CHAA C[C@H](NC(=O)N[C@@H](C)c1ccccc1)c1ccccc1 397932 DECSQLJEZMEBEG-KBPBESRZSA-N 268.360 3.808 0 50 CHAA COc1ccc(NC(=O)Oc2cccc(C)c2)cc1 401554 VWQVZXOUHCERNV-UHFFFAOYSA-N 257.289 3.615 0 50 CHAA CCc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 441423 AIKJBRBXEPBNTL-SJORKVTESA-N 265.356 3.991 0 50 CHAA CC(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1 452148 CVNYBIGASYFCQF-UHFFFAOYSA-N 274.703 3.762 0 50 CHAA CCOc1cccc(C(=O)N[C@@H](C)c2ccc(OC)cc2)c1 1062843 LXPVKJJWBZWPKV-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA COc1ccc(C=O)cc1OCc1ccc(F)cc1Cl 2558325 QUYBROWQBWBSFO-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA COc1ccc(C(=O)Nc2c(C)cccc2C)cc1OC 2779963 PLLYLTWDZFDJIL-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC[C@H](C)c1ccccc1OCCCNCCCOC 3002014 DHSLGNDYQVIOTL-HNNXBMFYSA-N 279.424 3.595 0 50 CHAA Cc1sc(CN)nc1-c1ccc(Cl)cc1Cl 3709652 GPVFNRKUGLTNOC-UHFFFAOYSA-N 273.188 3.884 0 50 CHAA Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccccc1 4290742 WOYVLOFPDMZNNW-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1C 6700233 BBTSGHOVBULROW-UHFFFAOYSA-N 284.315 3.676 0 50 CHAA CC[C@H](C)NCCOCCOc1cc(C)c(Cl)c(C)c1 2824162 DXLYNCCYRVAILX-AWEZNQCLSA-N 299.842 3.740 0 50 CHAA CC/C=C\CC[C@H]1CC(=O)Nc2cc(O)c(C)cc21 65370144 VFKFOWGQKXLSBD-RXNFCKPNSA-N 259.349 3.873 0 50 CHAA Cc1cc(-c2ccccc2CO)nc(-c2ccccc2)n1 67908462 BTLCHQJJYAQLHZ-UHFFFAOYSA-N 276.339 3.611 0 50 CHAA CC[C@H](C)c1cc(C(=O)N2CCC[C@H]2C2CCCC2)on1 152025166 JTDCSXKRLMFPCK-WFASDCNBSA-N 290.407 3.983 0 50 CHAA C(=C/c1ccco1)\CN1CCC(c2ccncc2)CC1 65395811 WCGRSPHWNYTRFT-HNQUOIGGSA-N 268.360 3.567 0 50 CHAA CC1(C)C[C@H]1C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 300256222 FZIWJFYQQOCAMA-KZTGVZKYSA-N 250.382 3.791 0 50 CHAA Oc1cccc(NC(=S)Nc2cccc(Cl)c2)c1 2757232 VICXHMLASNLPKO-UHFFFAOYSA-N 278.764 3.855 0 50 CHAA COc1ccc(OCc2ccccc2)c2c1C(=O)CCC2 71772015 IOZQLWRBHYUYQW-UHFFFAOYSA-N 282.339 3.793 0 50 CHAA C[C@H](NC(=O)N[C@H](C)C(C)(C)C)[C@H]1C[C@H]2CC[C@H]1C2 242389388 ZWTKVNFOPRVJLC-ZUWCUPBKSA-N 266.429 3.545 0 50 CHAA CCCCCc1ccc(-c2nccc(=N)[nH]2)c(F)c1F 426421218 QDIGAWMYABBOBP-UHFFFAOYSA-N 277.318 3.567 0 50 CHAA CCCc1nc(CN[C@@H](CCO)C2CCCCC2)cs1 183704707 PKCBVFPZTRYYDO-HNNXBMFYSA-N 296.480 3.517 0 50 CHAA C[C@H](Nc1cc(NCc2ccccc2)ccn1)[C@H]1CCOC1 1875310859 FFRZVTFTUTVXKD-HOCLYGCPSA-N 297.402 3.531 0 50 CHAA COc1ccc(C)cc1C[S@@](=O)CCc1cccs1 170610911 WGWVTRUCVXOQHK-IBGZPJMESA-N 294.441 3.557 0 50 CHAA Oc1nnc(-c2cc(F)cc3cccnc23)c2ccccc12 1506396814 YHWJXDAHIIRUDR-UHFFFAOYSA-N 291.285 3.690 0 50 CHAA O=C(CC1CC1)N1CCC[C@@H](CCc2ccccc2F)C1 11957211 JAZYEEBRCKTFRT-HNNXBMFYSA-N 289.394 3.797 0 50 CHAA S=c1[nH]nc(-c2cccnc2)n1C1CCCCC1 18179771 DLXNXOFBPGMUJI-UHFFFAOYSA-N 260.366 3.508 0 50 CHAA N[C@H]1CC[C@@H](n2ccnc2-c2cccc(C(F)(F)F)c2)C1 1857708898 SRGSGUBQVQSTQM-QWHCGFSZSA-N 295.308 3.621 0 50 CHAA COc1ccc(F)c(-c2ccc(CNC3CC3)cc2)c1 67833879 PTBIRIRGTJBOGM-UHFFFAOYSA-N 271.335 3.753 0 50 CHAA Cc1ccc(Nc2nccc(C(C)(F)F)n2)cc1C 2325854229 TTXJJJPBHKUXHX-UHFFFAOYSA-N 263.291 3.949 0 50 CHAA Cc1cc(C(F)(F)F)n2ncc(-c3ccccc3)c2n1 82990 HESZMUPUVWJFFY-UHFFFAOYSA-N 277.249 3.724 0 50 CHAA COc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1 119567 YSNCSSNDJQWLSB-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA Cc1cc(C)cc(NC(=O)CCN2CCCCCC2)c1 178141 AIKUXXXVSWMZHI-UHFFFAOYSA-N 274.408 3.508 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)C2CCCCC2)cc1 305870 UOLYJFQGZOLRQT-ZDUSSCGKSA-N 275.392 3.843 0 50 CHAA Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1 1002620 LFYNZRPAOXYOKT-UHFFFAOYSA-N 266.344 3.585 0 50 CHAA CCCCNCCCCCOc1ccccc1F 2901477 BGFHXXHHYBJIDO-UHFFFAOYSA-N 253.361 3.765 0 50 CHAA Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1C 2992912 FGZSTCKINRATNI-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CCC(=O)N[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1 3791923 RCYLUNPFECYGDW-SJLPKXTDSA-N 279.383 3.660 0 50 CHAA in-vitro Cc1cc(C)c(NC(=O)OC[C@@H]2CCCCN2C)c(C)c1 4566639 QRGQQZCHPZTODT-HNNXBMFYSA-N 290.407 3.645 0 50 CHAA O=C(OCc1ccccc1)c1ccc(Br)cc1 5059879 CKXJOUQTHOVDON-UHFFFAOYSA-N 291.144 3.806 0 50 CHAA c1ccc(OCc2cc(-c3ccccc3)[nH]n2)cc1 5072139 FXFYRCBAZQCTRN-UHFFFAOYSA-N 250.301 3.656 0 50 CHAA O=C(Nc1ccc(CN2CCCC2)cc1)c1cccs1 5770530 ZJCFMUMGKTWOHU-UHFFFAOYSA-N 286.400 3.596 0 50 CHAA c1ccc(COc2cccc(CNC3CC3)c2)cc1 6702124 XXDJZWZZAFQXAA-UHFFFAOYSA-N 253.345 3.518 0 50 CHAA Cc1cc(F)ccc1NC(=S)NCc1ccccc1 7642581 KXYSADQAJZLTAG-UHFFFAOYSA-N 274.364 3.621 0 50 CHAA Cc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)c(C)c1 10404156 WSOKAGUZVIMHEU-UHFFFAOYSA-N 297.354 3.603 0 50 CHAA CC(C)c1cc(C(=O)Nc2nccs2)cs1 12382887 OBWXFFYSUMMZBI-UHFFFAOYSA-N 252.364 3.580 0 50 CHAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccon1 13746945 CXIYIBRQAPOICQ-UHFFFAOYSA-N 292.338 3.835 0 50 CHAA CO[C@@H](Sc1ccccc1)[C@H](O)C1CCCCC1 43199029 MWQRWGXOBCUYGD-CABCVRRESA-N 266.406 3.692 0 50 CHAA COc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)(C)C)cc1 49549160 HQGBLBFNANKSLC-CYBMUJFWSA-N 299.374 3.770 0 50 CHAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCNC1 67724908 BTRIJDPLCDTEHD-OAHLLOKOSA-N 283.346 3.675 0 50 CHAA Fc1ccc(C2=CCN(c3ccc4cc[nH]c4n3)CC2)cc1 72165450 KNSKMZHAHKNFPT-UHFFFAOYSA-N 293.345 3.996 0 50 CHAA Clc1cc(-c2ccncc2)c(-c2ccccc2)nn1 95909138 FHQYQYMBRPYWIY-UHFFFAOYSA-N 267.719 3.859 0 50 CHAA in-vitro CCO[C@@H](C)c1ccc(-c2cnc3nc[nH]c3c2)cc1 96140032 VLDQOZKTZIYPDI-NSHDSACASA-N 267.332 3.722 0 50 CHAA Sc1nncn1-c1ccc(C2CC2)c2ccccc12 145819960 UFYFJMMSOUURSF-UHFFFAOYSA-N 267.357 3.587 0 50 CHAA in-vitro C[C@H]1C[C@@H](NC2CC3(CCCCC3)C2)c2nccn21 334987483 XHMRFOHMPYHBQE-GXTWGEPZSA-N 259.397 3.591 0 50 CHAA O=C(CC[B-](F)(F)F)Nc1ccc(F)c(Cl)c1 396143502 VHCKMLXYGXBCIK-UHFFFAOYSA-N 268.426 3.655 0 50 CHAA CN(Cc1cc(C2CC2)on1)Cc1cccc2cccnc12 670446027 PCKRFBXXBLNVSO-UHFFFAOYSA-N 293.370 3.732 0 50 CHAA C[C@H](NC(=O)Cc1cn(C)c2ccccc12)C1=CCCCC1 670461295 QKBJRURULVKETF-AWEZNQCLSA-N 296.414 3.726 0 50 CHAA c1ccc([C@H](CNc2cnccn2)N2CCCCCC2)cc1 820408949 BVXLWKBOBGQOIU-KRWDZBQOSA-N 296.418 3.506 0 50 CHAA CC[C@@H](NC1CSCCSC1)c1ccc(OC)cc1 1506420556 IVKTVBJQKHZDEW-OAHLLOKOSA-N 297.489 3.585 0 50 CHAA CC(=O)c1ccnc(-c2cc(OC(F)(F)F)ccc2O)c1 1772707725 YHBDAKASDNBHEE-UHFFFAOYSA-N 297.232 3.555 0 50 CHAA Cc1cccc(CN2CCN([C@@H]3CCC(C)(C)C3)CC2)c1 1857668628 OQWKCYCONNKRMU-GOSISDBHSA-N 286.463 3.691 0 50 CHAA O[C@@H]1CCc2cc(-c3cccc(-c4ccccn4)c3)cnc21 2325875541 VQFZVGZCFKXPSJ-GOSISDBHSA-N 288.350 3.790 0 50 CHAA CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 1672 DKMFBWQBDIGMHM-UHFFFAOYSA-N 263.356 3.521 0 50 CHAA biogenic,world COc1ccccc1[C@H]1CC(=O)Nc2cc(C)c(C)cc21 36523 ZHTYOISLJWAJCL-CQSZACIVSA-N 281.355 3.786 0 50 CHAA COc1ccc(OCCn2cc(C=O)c3ccccc32)cc1 123544 SFRCPMXTOWXILH-UHFFFAOYSA-N 295.338 3.541 0 50 CHAA S=C(Nc1ccc(Cl)cc1)NC1CCCC1 306420 AYKVUISWIWCURH-UHFFFAOYSA-N 254.786 3.569 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(C)ccc1OC 580015 DFINAYSXPKMADS-MRXNPFEDSA-N 299.370 3.800 0 50 CHAA O=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 808042 DJARYSVCFCLLKW-UHFFFAOYSA-N 270.719 3.551 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc2c1CCCC2 1170348 PFUOBXUFHURHNO-AWEZNQCLSA-N 295.382 3.971 0 50 CHAA COc1ccc(C(=O)[C@@H]2O[C@@H]2c2ccc(Cl)cc2)cc1 1406621 GXXVVGZUYDEJAQ-CVEARBPZSA-N 288.730 3.671 0 50 CHAA CCc1c(C)nc2c(C)cccc2c1SCC(=O)O 4674075 IFEPIBYGTWFXTC-UHFFFAOYSA-N 275.373 3.591 0 50 CHAA Cc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1 4949413 GPLYCENPEKIXRE-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA COc1cccc(NC(=O)Nc2cc(C)ccc2OC)c1 6728928 NCPFWKHABAKXCD-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CCCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 13327498 AALSIWOCWDLXHT-UHFFFAOYSA-N 297.354 3.663 0 50 CHAA CCc1ccc2occ(CC(=O)NC3CCCCC3)c2c1 16489592 FJDXTQHJPUIJBL-UHFFFAOYSA-N 285.387 3.987 0 50 CHAA CC[C@H](NC(=O)Nc1ccccc1)c1ccc(OC)cc1 18173841 AJJUVFAWFCFPEF-INIZCTEOSA-N 284.359 3.968 0 50 CHAA CC(C)NC(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 35476489 FNBNQCQKWQYJII-CYBMUJFWSA-N 266.772 3.595 0 50 CHAA CCCCOC(=O)Cc1csc(SCCCC)n1 71772543 CEFPESJPICDKJA-UHFFFAOYSA-N 287.450 3.921 0 50 CHAA Oc1c2c(nc3cc(-c4cccc(Cl)c4)nn13)CCCC2 100631542 JQYWWUYEUFXWJZ-UHFFFAOYSA-N 299.761 3.634 0 50 CHAA CC(C)[C@H](C)NC(=O)c1cc(Cl)c2ccccc2n1 109595653 NWVVWVIKGYRUOM-JTQLQIEISA-N 276.767 3.663 0 50 CHAA Cc1ccc(-c2n[nH]cc2CNCC2(C3CC3)CCC2)o1 127586573 JYBGZQAOOHWOIE-UHFFFAOYSA-N 285.391 3.648 0 50 CHAA O=C(Nc1cccc(NC2CCCC2)c1)c1ccncc1F 156327572 NSDVGVLNLXBOSB-UHFFFAOYSA-N 299.349 3.828 0 50 CHAA Cc1oc(-c2ccccc2)c(Br)c1C(=O)O 231155710 ZSOVIJLDVUQSCS-UHFFFAOYSA-N 281.105 3.716 0 50 CHAA C[C@H]1CC[C@H](NC(=O)NCCC2=CCCCC2)CC1 241170937 KCYHUMIIDFGPAV-CTYIDZIISA-N 264.413 3.755 0 50 CHAA F[C@]1(Br)[C@@H]2[C@H]3[C@@H]([C@@H]4C=C[C@H]3C43CC3)C3(CC3)[C@@H]21 245246846 PQVHWNNEXXKKEF-OESCKDGPSA-N 295.195 3.915 0 50 CHAA CCOC(=O)[C@@H]1CC[C@H](NC2CCC(C)(C)CC2)C[C@H]1C 252477858 WNQZBQCCYVWQBJ-VNQPRFMTSA-N 295.467 3.913 0 50 CHAA Cc1cc2c[nH]nc2cc1NC(=O)C[C@@H]1CCC[C@H]1C 347701809 DCJDOGHUKLMXLT-PWSUYJOCSA-N 271.364 3.636 0 50 CHAA CCc1nnc(S[C@@H](C(C)=O)c2ccccc2)s1 657274482 XHGYAUTVHBQCKE-LBPRGKRZSA-N 278.402 3.523 0 50 CHAA CSCc1ccc(C(=O)N[C@H](C)C2=CCCCC2)o1 670444986 ZNILSLBGKHVDKF-LLVKDONJSA-N 279.405 3.761 0 50 CHAA CCCOc1c(Cl)cccc1NC(=O)CC1CC1 952984578 YJWIUJNWNFANOL-UHFFFAOYSA-N 267.756 3.867 0 50 CHAA C[C@H](c1ccc(-c2cncc3nc[nH]c23)cc1)N1CCCC1 2100541141 XDPAXBVLWQOAQA-CYBMUJFWSA-N 292.386 3.782 0 50 CHAA Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 235481 JXAKFBBMOWHQNL-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA CC1CCC(N2CCN(c3ccccc3F)CC2)CC1 279918 NYNJLYARZPZQCF-UHFFFAOYSA-N 276.399 3.526 0 50 CHAA COC(=O)/C(=C\c1ccc(C)cc1)c1ccccc1 330196 PEENIKDWEGYNTL-VBKFSLOCSA-N 252.313 3.709 0 50 CHAA Cc1cc(Br)cc(C)c1NC(=O)C(C)C 441493 SJRCBSQHPFRUJT-UHFFFAOYSA-N 270.170 3.660 0 50 CHAA Cc1ccc(OCC(=O)NC2CCCCCCC2)c(C)c1 444746 IDRWBGMAZKJRGB-UHFFFAOYSA-N 289.419 3.911 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C)c1 460785 HGSRVRLPZGZRMT-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CSc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 571883 NUAABJUVHWNRLC-UHFFFAOYSA-N 293.413 3.518 0 50 CHAA COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 616250 SYPXMILWPQNCMS-UHFFFAOYSA-N 298.367 3.676 0 50 CHAA biogenic,in-vitro O=Cc1ccc(-c2ccc(Br)cc2F)o1 2506919 IMZTWHIJPAJPQE-UHFFFAOYSA-N 269.069 3.661 0 50 CHAA O[C@]12CCCC[C@H]1[C@@H](c1ccc3ccccc3c1)NCC2 4031323 LNMZDLQETPKCDD-OTWHNJEPSA-N 281.399 3.796 0 50 CHAA CC(C)(CN)SCc1cccc(C(F)(F)F)c1 4418489 LAVIAUFTHQFQQF-UHFFFAOYSA-N 263.328 3.676 0 50 CHAA Cc1ccc(Cl)c(OCCN2CCC[C@@H](C)C2)c1 4912989 BWBJSROSMCCHNC-CYBMUJFWSA-N 267.800 3.759 0 50 CHAA C[P@@](=O)(O)O[C@@H](c1cccc(Cl)c1)C(F)(F)F 4951992 PREMATQEFWNABR-QMMMGPOBSA-N 288.589 3.775 0 50 CHAA Cn1cc([C@@H](CC(=O)O)c2ccccc2)c2ccccc21 6268846 XVWRQAZBQVTVJA-HNNXBMFYSA-N 279.339 3.785 0 50 CHAA COc1ccccc1NC(=O)c1c(C)cc(C)cc1C 6742365 AYLQDRSKKXBXII-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA CCN(CC)CCN(C)Cc1cccc(Cl)c1Cl 19805724 KHEBJFUBCCJJEH-UHFFFAOYSA-N 289.250 3.767 0 50 CHAA C1=CC2(CCN(CCc3cccnc3)CC2)c2ccccc21 20910637 NNPYPIZDVKXDHG-UHFFFAOYSA-N 290.410 3.685 0 50 CHAA Cc1cc(C)c(CNC2CCCCCC2)c(C)c1CO 32518010 MFMPADQLHDQSPL-UHFFFAOYSA-N 275.436 3.917 0 50 CHAA Cc1cccc(CN(C)Cc2cc(-c3ccccc3)no2)n1 72163488 MRUXMZCUHNTYHX-UHFFFAOYSA-N 293.370 3.677 0 50 CHAA CC[C@@H](Nc1cc(C)nc2cc(C)nn12)c1cc(C)ccn1 72430629 ITFOKGVNFWHMQW-CQSZACIVSA-N 295.390 3.613 0 50 CHAA COc1ccc2c(c1)CCC[C@@H]2Nc1nnc(C2CCC2)o1 95374721 STVGJZHPDSVTGI-HNNXBMFYSA-N 299.374 3.835 0 50 CHAA COC[C@H]1CCCCN1C(=O)Nc1c(C)cccc1Cl 95526216 ZMYWBCBNDIZYQY-GFCCVEGCSA-N 296.798 3.681 0 50 CHAA CCN[C@@]1(c2ccccc2C(F)(F)F)CCCCC1=O 96027240 UVJFUTYQZLHMDH-CQSZACIVSA-N 285.309 3.653 0 50 CHAA CN(Cc1ccc([C@H]2CCCCO2)o1)C1CCSCC1 97570881 CDTOAPLFAHEXBN-OAHLLOKOSA-N 295.448 3.849 0 50 CHAA CN1[C@H]2C=C(c3sccc3Br)C[C@H]1CC2 137612594 ZJCNRVHZJADROC-NXEZZACHSA-N 284.222 3.761 0 50 CHAA in-vitro C[C@@H]1Cc2ccccc2N1Cc1ccncc1Cl 170645362 WEPJRVWGIOMMBS-LLVKDONJSA-N 258.752 3.686 0 50 CHAA COc1cccc(CNc2ncnc3c(C)cccc23)c1 170668998 MEVMVAFWYGFWRN-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA C[C@]1(O)CCCN(Cc2cccc(Cl)c2Cl)CC1 215524913 HJQKEVBHLNMLKY-AWEZNQCLSA-N 288.218 3.730 0 50 CHAA COc1c(F)cccc1CN(C)Cc1cc(C(C)C)on1 216123981 LTICYBUMLXRYGS-UHFFFAOYSA-N 292.354 3.578 0 50 CHAA CC(=O)c1c(O)c(Cl)cc(Br)c1Cl 232318549 YWSQLPBOOQVTFR-UHFFFAOYSA-N 283.936 3.664 0 50 CHAA C/C(=C\C(=O)N[C@@H]1CCC[C@H](C)C1)c1ccc(F)cc1 252458351 BGRXYDMSYOMQSG-YKSSTPQGSA-N 275.367 3.924 0 50 CHAA C[C@@H]1CN(C)[C@H](c2ccccc2)C[C@@]1(O)c1ccccc1 253603845 NVRHPKDNICAHBX-MNEFBYGVSA-N 281.399 3.587 0 50 CHAA Cc1cncc(-c2noc(C3(C(F)F)CCCC3)n2)c1 578869729 BYDYUXQSZYLZKQ-UHFFFAOYSA-N 279.290 3.517 0 50 CHAA CC[C@H]1C=CCN1Cc1ccc(OCc2ccccn2)cc1 952966565 VMUKYBTYCACJTE-SFHVURJKSA-N 294.398 3.811 0 50 CHAA C[C@@H](Nc1ncc(Cl)c(O)n1)c1cc2ccccc2o1 1875256611 ZKSFBXCDZJMUBA-MRVPVSSYSA-N 289.722 3.755 0 50 CHAA O=C(O)c1ccccc1Cc1ccc2c(c1)CCCC2 400398 DIQIMRBTAXGZBW-UHFFFAOYSA-N 266.340 3.854 0 50 CHAA FC(F)[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ccnn21 2784750 OEFKRFDOUVYBDN-QWRGUYRKSA-N 283.709 3.900 0 50 CHAA Cc1cccc(C)c1NC(=S)NC(=O)C1CCCCC1 2884146 WLESYFVMHYQVLJ-UHFFFAOYSA-N 290.432 3.697 0 50 CHAA COc1cc(C)ccc1OCCOc1ccccc1F 2984362 LEFHBNQRVGXYHS-UHFFFAOYSA-N 276.307 3.601 0 50 CHAA Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 5682624 GNXJHAHAWMYUOE-OAHLLOKOSA-N 267.372 3.746 0 50 CHAA S=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2 6185579 PLRFEOIUSPLSDE-UHFFFAOYSA-N 292.492 3.752 0 50 CHAA biogenic Cc1cccc(O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)c1 6377679 NQGDJEMHJUZISA-LLVKDONJSA-N 291.297 3.679 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1nc2ccccc2s1 8997584 PNEUBIRKKLKPJD-ZHACJKMWSA-N 280.352 3.948 0 50 CHAA CCN(CC)CCN(CC)Cc1ccccc1Cl 19635089 ITUMXUAOOFUDFT-UHFFFAOYSA-N 268.832 3.504 0 50 CHAA c1ccc(-c2ccc(CN[C@H]3CN4CCC3CC4)cc2)cc1 20477217 QDOXHTUVVNVSEI-FQEVSTJZSA-N 292.426 3.537 0 50 CHAA c1ccc(C[C@@H](Nc2ncccn2)c2ccccc2)cc1 22034766 ZTOOLOWLLZZAQM-QGZVFWFLSA-N 275.355 3.873 0 50 CHAA Cc1oc(-c2cccc(Cl)c2)nc1Cn1ccnc1C 67541081 CNISHBUSHIDYAK-UHFFFAOYSA-N 287.750 3.857 0 50 CHAA Cc1csc([C@@H](C)NC(=O)c2cnc(C(C)C)s2)n1 132488261 OUEVIJOILRIFCE-SECBINFHSA-N 295.433 3.522 0 50 CHAA Cc1nc(C)c(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)o1 174437173 HSAYLCWUWCMVLS-NSHDSACASA-N 298.386 3.661 0 50 CHAA Cn1c(SCC2(C)CCC2)nnc1-c1ccccc1 253400452 IJJJUWNCQCZATP-UHFFFAOYSA-N 273.405 3.764 0 50 CHAA CC(C)(C)n1cnnc1SCc1cnc2ccccc2c1 281071369 VLAXBRFGIXKFTI-UHFFFAOYSA-N 298.415 3.874 0 50 CHAA C[C@H](NC(=O)[C@@H]1CCCN1c1ccccc1)c1ccccc1 345912504 UMKRLWGSUBISNN-YJBOKZPZSA-N 294.398 3.533 0 50 CHAA Cc1nc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)co1 426691113 BHMGNOLLQPCBIA-INIZCTEOSA-N 270.376 3.609 0 50 CHAA COc1cncc(-c2cccc([C@H](C)N3CCCC3)c2)c1 534593111 HMPAAKHTPAVTPC-AWEZNQCLSA-N 282.387 3.914 0 50 CHAA CCc1cccc(N(C)C(=O)c2coc(SC)c2)c1 633384171 ZRRXNRXRIDYLSA-UHFFFAOYSA-N 275.373 3.841 0 50 CHAA C[C@@H](NCc1cnc(-c2ccco2)nc1)C1=CCCCC1 952966442 TZUCGKPXNUMJFF-CYBMUJFWSA-N 283.375 3.715 0 50 CHAA COc1ccc(C[C@@H](C)Nc2ccccc2F)cc1 280504 JTQMBXAASJHVCG-GFCCVEGCSA-N 259.324 3.877 0 50 CHAA COc1ccc(OC(=O)Cc2cccc3ccccc23)cc1 363324 XEEIHSHMAPNMEY-UHFFFAOYSA-N 292.334 3.997 0 50 CHAA CC[C@H](O)c1ccc(OCc2ccccc2)c(OC)c1 447306 FJILBHFNDBLVBK-HNNXBMFYSA-N 272.344 3.718 0 50 CHAA COc1cccc(C(=O)OCc2ccc(F)cc2Cl)c1 2862312 RUXBWOFDNCSLMB-UHFFFAOYSA-N 294.709 3.845 0 50 CHAA CC1CCN(Cn2c(=S)oc3ccccc32)CC1 3683851 JQQHQIUAQLHWQQ-UHFFFAOYSA-N 262.378 3.653 0 50 CHAA biogenic CCCCC(=O)Nc1ccccc1NC(=O)c1ccco1 4869139 ZGSSESZFBXMWPL-UHFFFAOYSA-N 286.331 3.661 0 50 CHAA CCOc1cc(CNCC(C)C)ccc1OCC(C)C 5078349 WQFGAASLOAKGKO-UHFFFAOYSA-N 279.424 3.866 0 50 CHAA CN1CCC2(CC1)O[C@H]1CCCC[C@@H]1c1sccc12 8782739 JVVJQXXUHSTANP-JSGCOSHPSA-N 277.433 3.725 0 50 CHAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)c2cc(C)on2)cc1 13329107 APRHFYORWSIPMP-WCQYABFASA-N 286.375 3.988 0 50 CHAA Cc1ccccc1Nc1ccnc(-c2cccc(N)c2)n1 40450069 FSNVVLDVMIIXHZ-UHFFFAOYSA-N 276.343 3.778 0 50 CHAA COc1cccc(OC)c1-c1ccc(C(C)=O)cc1 60273916 NTAPOCFETMBMEZ-UHFFFAOYSA-N 256.301 3.573 0 50 CHAA Cn1c([C@H](O)c2ccc(C(C)(C)C)cc2)nc2ccccc21 61997413 GDTXLLKXZIVJCC-QGZVFWFLSA-N 294.398 3.953 0 50 CHAA CC(=O)Nc1cccc(-c2nccc3ccccc23)c1 65489740 GAPVQYYKUMDCAV-UHFFFAOYSA-N 262.312 3.860 0 50 CHAA Oc1ccc(Br)cc1OCc1ccccc1 77272927 FCRCHBBRZJZSHO-UHFFFAOYSA-N 279.133 3.734 0 50 CHAA in-vitro CN(C)CC[C@@H](c1ccccc1)n1ccnc1-c1ccco1 77304003 IWSMCSFQJUGWDI-INIZCTEOSA-N 295.386 3.684 0 50 CHAA c1ccc2[nH]c(Nc3nc4ccccc4s3)nc2c1 149986872 CCJWASNTRINNCR-UHFFFAOYSA-N 266.329 3.916 0 50 CHAA O=C(O)c1cccc(-c2nc(-c3cscn3)cs2)c1 159272101 BYEWVXQGMIPLLG-UHFFFAOYSA-N 288.353 3.632 0 50 CHAA C[C@@H](F)C(=O)c1ncccc1SCc1ccccc1 205916866 ZHPIOHRKNGHQBP-LLVKDONJSA-N 275.348 3.915 0 50 CHAA CCc1cnc(CN[C@@H]2CCCc3ccc(O)cc32)s1 225476783 DRXPUSDFBQAOHR-OAHLLOKOSA-N 288.416 3.578 0 50 CHAA C=CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 243585320 OQVKOZLZNWNAHC-UHFFFAOYSA-N 283.171 3.849 0 50 CHAA CC(C)CC[C@H](C)NC(=O)Nc1nc(C(F)(F)F)co1 253424793 KUOIOTUQUJENEU-QMMMGPOBSA-N 293.289 3.640 0 50 CHAA CCNCc1cc(-c2ccc([C@@H](C)CC)cc2)n[nH]1 725264785 XANXEHUHIHPXHF-LBPRGKRZSA-N 257.381 3.700 0 50 CHAA COc1cccc([C@H](C)N(C)C(=O)c2cccn2C2CC2)c1 952988350 ICRURZADNUGSAZ-ZDUSSCGKSA-N 298.386 3.665 0 50 CHAA COc1ccc(-c2cc(C)c(C)nc2O)c2ccc(C)nc12 1506422787 DNBCXCPGQXMKEZ-UHFFFAOYSA-N 294.354 3.936 0 50 CHAA Cc1nccc(NCc2csc(-c3cccs3)n2)n1 1529090378 HVMBXRUNSYBDBG-UHFFFAOYSA-N 288.401 3.582 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1cccc(-n2cnnc2)c1 1772707086 QZHAXEIDLRIQTN-UHFFFAOYSA-N 285.734 3.602 0 50 CHAA Oc1cc(F)c(-c2ccc3ncnc(O)c3c2)cc1Cl 1772811694 XMUUFICIGVKVRP-UHFFFAOYSA-N 290.681 3.501 0 50 CHAA COc1cc2nc(C)sc2cc1N[C@@H]1CCC[C@H]1F 1875361320 ROLRQLRPJIYWQD-NXEZZACHSA-N 280.368 3.916 0 50 CHAA C[C@H](N[C@@H]1CCCC12CC2)c1nc(-c2cccs2)no1 2325760450 RYEMSBJUBSPQFW-CMPLNLGQSA-N 289.404 3.781 0 50 CHAA CCCc1nc2ccc(C)cc2c(C(=O)O)c1CC 192372 SWCGHEAJPXHTEM-UHFFFAOYSA-N 257.333 3.756 0 50 CHAA CCOc1ccccc1NC(=O)c1cccc(C)c1 219033 WVKNKVSKPRDADI-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Cc1cccc2sc(NC(=O)c3ccc(F)cc3)nc12 253351 WVSPBJVONYEBHI-UHFFFAOYSA-N 286.331 3.996 0 50 CHAA C[C@H](OC(=O)c1ccccc1Cl)C(=O)c1ccccc1 313452 YXASCDPHHLOPKM-NSHDSACASA-N 288.730 3.768 0 50 CHAA CCCc1nc(-c2ccc(C(F)(F)F)cc2)no1 331243 WBPBOYTULWCDSD-UHFFFAOYSA-N 256.227 3.708 0 50 CHAA COc1ccc2ccccc2c1CNCc1ccccn1 360728 RUEHSERTEJEXOR-UHFFFAOYSA-N 278.355 3.533 0 50 CHAA c1ccc(-c2cn3c([n+]2-c2ccccc2)SCCC3)cc1 407313 SZIHJVPGSBVDKT-UHFFFAOYSA-N 293.415 3.928 0 50 CHAA Cc1ccccc1O[C@@H](C)C(=O)N1CCCc2ccccc21 1064723 SSJJZMPCQNXTRL-HNNXBMFYSA-N 295.382 3.742 0 50 CHAA CC(C)CC[C@@H](C(=O)O)[C@H](C)CC(=O)NC1CCCCC1 2250491 BLHDTATYKOMPBW-UKRRQHHQSA-N 297.439 3.599 0 50 CHAA CCN(Cc1cccs1)C(=S)Nc1ccccc1 3171545 SYFNSZUERKKMJP-UHFFFAOYSA-N 276.430 3.967 0 50 CHAA CC1(C)COC(C)(c2ccc(Br)s2)OC1 4795578 GKPNTLJKGMAQBT-UHFFFAOYSA-N 291.210 3.756 0 50 CHAA CCOc1cc(CN2CCCC[C@H]2CC)ccc1OC 4988184 WBTWIXVQCKNXGD-OAHLLOKOSA-N 277.408 3.858 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Cc2cccs2)c(C)c1 6725570 OMADGQZGVKVEIX-ZDUSSCGKSA-N 273.401 3.785 0 50 CHAA O=c1[nH]c(/C=C/c2ccc(Cl)cc2)nc2ccccc12 8769302 YKIMOUNVHVSEAW-JXMROGBWSA-N 282.730 3.747 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1Cl 4587884 JACSENVPDSAIKG-UVTDQMKNSA-N 283.714 3.685 0 50 CHAA CCCCC(=O)NC[C@@H](c1ccccc1)N1CCCCC1 28291883 ZIEQJYRJCBGBSX-KRWDZBQOSA-N 288.435 3.520 0 50 CHAA Cc1ccc(F)cc1CN1CC(c2nc3ccccc3[nH]2)C1 216340776 YWDGETSXXWMIHU-UHFFFAOYSA-N 295.361 3.610 0 50 CHAA O=Cc1cccc(Br)c1OCc1ccccc1 48796320 WXCPOOYYSDHTPQ-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA Cc1c(Br)cc(F)c(Br)c1F 263624487 QYZOTSWMVRBUGF-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA CC(C)Oc1ccccc1CC(=O)N1CCCC[C@@H](C)C1 170598821 LCKFSMGCNKIMQW-OAHLLOKOSA-N 289.419 3.665 0 50 CHAA CC(=O)OCC1=CC[C@H]2[C@@H]3[C@H]1[C@]2(C)CC[C@@H]3C(C)C 1772820360 OBDVJFXOTPVHBB-BPKGMFCQSA-N 262.393 3.814 0 50 CHAA Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 27798 CFLSNJWQWUMYHB-UHFFFAOYSA-N 288.435 3.863 0 50 CHAA CC(C)COc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1 131441 JBQXDBHYAJRXFU-INIZCTEOSA-N 284.403 3.657 0 50 CHAA in-vitro Cc1nc(-c2ccc(NC(=O)c3cccnc3)cc2)cs1 169475 JHJFJQCALHTNTR-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA Cc1cc(NC(=O)c2ccco2)ccc1Br 274534 CTVURADERWLPDV-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA C[C@@H]1CCCCN1C(=O)c1cc(F)c(F)cc1Cl 444647 VNCRHGNHNFJOFK-MRVPVSSYSA-N 273.710 3.633 0 50 CHAA CC1(C)CN=C(Nc2nc3ccccc3s2)S1 528510 JBAVJDRYNBQMAN-UHFFFAOYSA-N 263.391 3.590 0 50 CHAA Cc1ccc(OCCCC(=O)Nc2ccccc2F)cc1 1775871 RVWCMMWEAVGDCZ-UHFFFAOYSA-N 287.334 3.932 0 50 CHAA Cc1ccccc1O[C@H](C)c1nc(-c2ccncc2)no1 4833437 PFIOBDLFPQMGKH-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA CNC(=O)C[C@@H](c1ccccc1)c1cccc(Cl)c1 12058284 BTNRMZWKOOXFND-HNNXBMFYSA-N 273.763 3.608 0 50 CHAA CCN(CC)CCN(C)Cc1ccc(Cl)cc1Cl 19636060 ZHWBUTRZWHVIMX-UHFFFAOYSA-N 289.250 3.767 0 50 CHAA CCCNc1cc(C)nc2c(-c3ccc(F)cc3)cnn12 21799077 JTQVCMPYHWBUKW-UHFFFAOYSA-N 284.338 3.666 0 50 CHAA CC(C)c1nnc2sc(Cc3ccccc3Cl)nn12 71765319 VQYHBXBGDRFPKZ-UHFFFAOYSA-N 292.795 3.553 0 50 CHAA Cc1ccc(C)c(-c2nccn2CCCc2cnn(C)c2)c1 77343891 ZGYDZHAQKGWDJV-UHFFFAOYSA-N 294.402 3.533 0 50 CHAA Cc1cc2cc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)ccc2o1 91997998 CKZGXVOJCQJTEY-GASCZTMLSA-N 281.355 3.779 0 50 CHAA COC(=O)c1c(Cl)cc(Br)cc1Cl 167500840 JEOFIYOVYSTDJH-UHFFFAOYSA-N 283.936 3.543 0 50 CHAA CCc1cc(OCCO[C@H]2CCCCO2)ccc1Cl 170616300 BQSYSMIGXVZFLE-HNNXBMFYSA-N 284.783 3.824 0 50 CHAA CCc1ccc(NCc2noc(C(C)(C)C)n2)cc1 172862356 ZCCFUQBBWYEKQO-UHFFFAOYSA-N 259.353 3.542 0 50 CHAA Oc1ccc(-c2cncn2CC2CCCCC2)cc1 222468445 FBXWQYFMQMNUJW-UHFFFAOYSA-N 256.349 3.836 0 50 CHAA COc1ccc(NCc2ccn(-c3ccccc3)n2)c(C)c1 225447662 MIEZGHINSORDCM-UHFFFAOYSA-N 293.370 3.801 0 50 CHAA C[C@@H]1[C@@H](n2c(S)nc3ccccc3c2=O)CCC[C@H]1C 238850823 CVVSRXDHFVSJEK-SUNKGSAMSA-N 288.416 3.682 0 50 CHAA COc1ccccc1[C@@H](C)NC(=O)O[C@@H](C)CC(C)C 241316798 LUYRNTIFVQXGMD-QWHCGFSZSA-N 279.380 3.917 0 50 CHAA CC(C)CCn1cc(Br)c(C(F)(F)F)n1 242390226 AFQPKIADRGONMB-UHFFFAOYSA-N 285.107 3.711 0 50 CHAA CN(CC1=CCCCC1)Cc1cc(-c2ccccn2)no1 670472347 CSFWVGGTPFHWAH-UHFFFAOYSA-N 283.375 3.669 0 50 CHAA Cc1cccc(OCCCN(C)C(=O)[C@H]2CC2(C)C)c1C 952971059 QRKGZWATRIJNKX-OAHLLOKOSA-N 289.419 3.577 0 50 CHAA Cn1c(SCc2ccccc2Cl)nc2cnccc21 1473096770 MTLGORXLFFXXGE-UHFFFAOYSA-N 289.791 3.914 0 50 CHAA Cc1nn(C)cc1NC(=O)[C@@H](c1ccccc1)C1CCCC1 1529167366 HMNGEVNXFXTTDI-KRWDZBQOSA-N 297.402 3.641 0 50 CHAA COc1ccccc1N/C=C/[C@H]1CCC[C@@H](C)C1=O 1776111359 QQNQSXJJVJVWHD-HRFIDBLHSA-N 259.349 3.626 0 50 CHAA Cc1nc2cc(-c3csc(C(F)F)c3)cnc2[nH]1 2325862994 PSJSSFZNKFWCIA-UHFFFAOYSA-N 265.288 3.932 0 50 CHAA O=C(NCCc1ccccc1)c1ccc(C(F)(F)F)cc1 93238 TXBFVRBCRVRZFF-UHFFFAOYSA-N 293.288 3.678 0 50 CHAA biogenic C[C@@]12CCCC[C@@H]1c1c(ccc3ccccc13)C(=O)N2 93592 WATQVSNWFYICCW-CRAIPNDOSA-N 265.356 4.000 0 50 CHAA CCOC(=O)n1c(=S)oc2cc(Cl)ccc21 219974 IKGFCSPPOJKFBF-UHFFFAOYSA-N 257.698 3.622 0 50 CHAA CC(=O)Nc1ccc(NC(=O)CCC2CCCCC2)cc1 311379 KMZWXKUHAVKOIX-UHFFFAOYSA-N 288.391 3.944 0 50 CHAA Cc1ccccc1NC(=O)CCCc1ccccc1 363290 ZYFAZXRDVLLFLO-UHFFFAOYSA-N 253.345 3.956 0 50 CHAA Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1 396794 WIXSUPUXSXRDEZ-UHFFFAOYSA-N 266.127 3.807 0 50 CHAA COc1ccc(CCC(=O)Nc2cc(C)ccc2C)cc1 476231 WZTHOYVDDKLREX-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA COc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1 1062132 AEYORBABXDPHDX-UHFFFAOYSA-N 295.382 3.755 0 50 CHAA Cc1ccc(C2=NNC(=O)[C@H](c3ccc(Cl)cc3)C2)cc1 1397834 ZOFIHPIYIHANKX-HNNXBMFYSA-N 298.773 3.656 0 50 CHAA O=C(O)[C@H](Nc1ccc(Cl)cc1)c1ccccc1 1735803 DPUWGZGZBBLNHZ-CYBMUJFWSA-N 261.708 3.578 0 50 CHAA O=C(c1cc2ccccc2cc1O)N1CCCCCC1 2880749 UZFYKNPYWRESDP-UHFFFAOYSA-N 269.344 3.562 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(C)cc2)c(OC)c1 2934058 GNEGDFUBEXCRMW-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA Cc1ccc(NS(=O)(=O)c2cccs2)cc1Cl 2970862 KOTPGHDHHVOARW-UHFFFAOYSA-N 287.793 3.511 0 50 CHAA CCc1ccc(OCCOC(=O)Nc2ccccc2)cc1 2983252 GXTVBSYVGIKJQT-UHFFFAOYSA-N 285.343 3.877 0 50 CHAA Cc1ccc(OCCn2ccnc2)c(Cc2ccccc2)c1 4810581 SLVWNJFSMPEMJD-UHFFFAOYSA-N 292.382 3.861 0 50 CHAA CC[C@H](CO)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 4942965 JSFOSCJNABWKJM-LLVKDONJSA-N 297.757 3.600 0 50 CHAA C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1F 6742076 YRCQOIDATACFMX-JQWIXIFHSA-N 250.317 3.526 0 50 CHAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)C(C)C 9064338 KZGBGSBLZQIKMD-UHFFFAOYSA-N 295.342 3.793 0 50 CHAA COc1ccc(CN2Cc3ccccc3O[C@H](C)C2)cc1C 12163597 SHVADMUZIRGVLO-OAHLLOKOSA-N 297.398 3.787 0 50 CHAA Cc1cc(NC(=O)CCC2(C)CC2)n(C2CCCC2)n1 20639019 GTCLPIAXMFOOEM-UHFFFAOYSA-N 275.396 3.825 0 50 CHAA Cc1cc(OCCc2c(C)n[nH]c2C)ccc1Cl 22170643 HBXXSJBPFIXEGL-UHFFFAOYSA-N 264.756 3.610 0 50 CHAA Cc1sc2ncnc(NCCCc3cccnc3)c2c1C 65383735 RHBOISUJQKTUJN-UHFFFAOYSA-N 298.415 3.748 0 50 CHAA CC(C)O[C@@H](C)c1nncn1-c1cccc2ccccc12 67605478 IIJDBXYXWMYWEB-ZDUSSCGKSA-N 281.359 3.907 0 50 CHAA C[C@H](CN(Cc1ccncc1)C1CC1)c1ccccc1 97463512 VEXDHNSQIIPUSK-OAHLLOKOSA-N 266.388 3.850 0 50 CHAA O=C1Oc2ccc(Br)cc2[C@H]1c1ccccc1 101365177 HTSCQLHXQGQDBC-CYBMUJFWSA-N 289.128 3.500 0 50 CHAA C[C@]12CC[C@@H](O)[C@@H](C[C@@H]3[C@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 103938851 MEAPGCUXQDUQKX-LPBVGCFOSA-N 276.420 3.569 0 50 CHAA c1cc(CN2CCSCC2)cc(OC2CCCC2)c1 216040852 BAKOXQWKTUESMF-UHFFFAOYSA-N 277.433 3.557 0 50 CHAA CCC[C@](C)(CC)C(=O)NC[C@@H](C)Nc1ccccc1 225458897 BVNHPDREWBJRKX-PBHICJAKSA-N 276.424 3.820 0 50 CHAA C[C@@](CC=C(Cl)Cl)(C(=O)O)c1ccccc1 405170786 NJPDKVBMIPGAGJ-LBPRGKRZSA-N 259.132 3.738 0 50 CHAA Cc1c(F)cccc1C(=O)N1CC[C@@H](c2ccccc2)C1 421446005 ADSJPXZAVNEJHA-OAHLLOKOSA-N 283.346 3.764 0 50 CHAA Cc1ncccc1C(=O)N[C@H]1CCCC12CCCCC2 622901637 IOCRXBNOAUOZMW-HNNXBMFYSA-N 272.392 3.623 0 50 CHAA Cc1cccc(CCCN[C@@H]2CCN(c3ccccc3)C2)c1 1506412278 BGWZNXMSGHTXQV-LJQANCHMSA-N 294.442 3.796 0 50 CHAA CCCCN(Cc1ccc(C)cc1)Cc1ncc(C)[nH]1 1506427047 USCAMQHMXLHLIW-UHFFFAOYSA-N 271.408 3.829 0 50 CHAA COCCn1c(C(=O)Nc2ccccc2)cc2ccccc21 1860183385 VKGMVRVKJJBRQR-UHFFFAOYSA-N 294.354 3.540 0 50 CHAA C(=C1CCCCC1)c1cncc(NCc2ncc[nH]2)c1 1875283098 GCCMBAUXBBNHSZ-UHFFFAOYSA-N 268.364 3.764 0 50 CHAA C[C@@]1(c2ccccc2)CCN(c2ccnc3cnccc23)C1 2325703714 GZDFEKQKJTXBNS-LJQANCHMSA-N 289.382 3.798 0 50 CHAA CCC(C)(C)CCNC(=O)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 2325880191 XZZJSZOLLFKFSI-UVPYHEFZSA-N 292.467 3.937 0 50 CHAA O=Cc1ccc(-c2ccccc2OC(F)(F)F)o1 124987 UTGWIIGCXFJJHZ-UHFFFAOYSA-N 256.179 3.658 0 50 CHAA COc1ccc2c(=O)c(-c3ccccc3)coc2c1C 189959 NZMHSFKLMZHZNF-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic O=C(/C=C/c1ccco1)Nc1ccc(F)c(Cl)c1 310641 ITDUADYMCKVROO-GQCTYLIASA-N 265.671 3.724 0 50 CHAA COc1ccc(C)cc1NC(=O)COc1cc(C)ccc1C 317851 VMBSLVRCHMLWLR-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2)cc1 370892 PIZGBQDLLWXRBH-GFCCVEGCSA-N 271.335 3.879 0 50 CHAA Fc1ccccc1NC(=S)Nc1ccc2nccnc2c1 445420 WSOQEDPVCQCUNI-UHFFFAOYSA-N 298.346 3.578 0 50 CHAA Cc1ccccc1CNC(=O)CCSc1ccccc1 454374 KVUPJUHCFYWQKK-UHFFFAOYSA-N 285.412 3.794 0 50 CHAA Cn1c(NCc2ccc(Cl)cc2)nc2ccccc21 530926 DEVXAIXAWDECLD-UHFFFAOYSA-N 271.751 3.839 0 50 CHAA O=C(O)c1cc(Cl)c(Cl)c(Cl)c1Cl 2041386 FUXMTEKFGUWSNC-UHFFFAOYSA-N 259.903 3.998 0 50 CHAA O=C1CC2(CCCC2)CC(=O)N1c1cccc(Cl)c1 2452880 VFJNOXFICXSGPC-UHFFFAOYSA-N 277.751 3.554 0 50 CHAA Cc1cc(C)cc(O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)c1 2764562 MGBSIWLJAHVNTM-HOTGVXAUSA-N 297.398 3.948 0 50 CHAA CCc1cc(C)cc(OCCOc2ccc(C=O)cc2)c1 2866694 LFPGXQLHFNBUMZ-UHFFFAOYSA-N 284.355 3.828 0 50 CHAA CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@@H]21 3108479 IMKJGXCIJJXALX-GVAFMPQTSA-N 250.382 3.935 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(Cc2ccncc2)cc1 4842434 CJKAVJBSSPKLTE-UHFFFAOYSA-N 268.360 3.657 0 50 CHAA CC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 6186606 CZTFHHQEFLMHBC-UHFFFAOYSA-N 285.368 3.620 0 50 CHAA Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)nc1 6276128 DEKBQAIBORLVAQ-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA CC[C@H](NC(=O)Cc1ccccc1OC)c1ccccc1 6698460 HAEDGPZRFZJYEG-INIZCTEOSA-N 283.371 3.505 0 50 CHAA Cc1ccc2c(NC(=O)c3cccs3)cccc2n1 6727680 IDHFAVNSFNRYCU-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA CCCC(=O)Nc1ccccc1OCCOc1ccccc1 9879843 VCLDWISGIRDXKD-UHFFFAOYSA-N 299.370 3.883 0 50 CHAA CC(C)(C)OC(=O)n1ccc2cc(Br)cnc21 14401017 IEJVSMXKNBLMND-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro Oc1ccc(OCc2ccccc2)cc1Br 113858191 HIGLPWLKZYKDNL-UHFFFAOYSA-N 279.133 3.734 0 50 CHAA in-vitro O=C(O)c1ccc(CNCc2csc3ccccc23)cc1 170090879 HCMKFKIYRRFGJO-UHFFFAOYSA-N 297.379 3.889 0 50 CHAA CCCc1nnc(NCc2ccccc2C(F)(F)F)o1 181678500 ZYQQQRMODDBIRE-UHFFFAOYSA-N 285.269 3.653 0 50 CHAA Fc1cc2ncnc(N3CCC[C@H]4CCC[C@H]43)c2cc1F 230143641 XXQWQNKEUFFCOZ-MEBBXXQBSA-N 289.329 3.677 0 50 CHAA CCn1ccc(=Nc2ccc(N(C)C)cc2)c2ccccc21 254295198 RCSVDCBTVSJBPQ-UHFFFAOYSA-N 291.398 3.960 0 50 CHAA CCc1noc(CC)c1CNc1nnc(C(C)(C)C)s1 301777756 RMQVKVKZECOZET-UHFFFAOYSA-N 294.424 3.561 0 50 CHAA CC[C@H](OC(C)C)c1nnc2n1-c1ccccc1SC2 1772809610 BBLLABFSRADUAG-LBPRGKRZSA-N 289.404 3.749 0 50 CHAA CC(C)CCNC(=N)NCc1cc2ccccc2s1 2325720493 PMKZXVCRNLWKLT-UHFFFAOYSA-N 275.421 3.561 0 50 CHAA CC[C@@H](C(=O)Nc1cncnc1C)c1cccc(Cl)c1 2325767769 XUFYDNFZICCLDC-CYBMUJFWSA-N 289.766 3.571 0 50 CHAA Cc1cccc(OCC(=O)Nc2c(C)cccc2C)c1C 122179 UYXOKNJMQROOMN-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1ccccc1NC(=S)Nc1cccc(F)c1 619101 MQXZYMDFXMNSAN-UHFFFAOYSA-N 260.337 3.943 0 50 CHAA CSc1ccccc1C(=O)Nc1ccc(F)c(F)c1 2871585 KGDDAQRJSPHORL-UHFFFAOYSA-N 279.311 3.939 0 50 CHAA CC[C@@H](C(=O)Nc1cccc(C(=O)O)c1)c1ccccc1 2850341 JSFDDMOGJDRAOL-OAHLLOKOSA-N 283.327 3.517 0 50 CHAA COc1ccc(OC)c(NC(=O)Nc2ccccc2C)c1 3958918 MEARZDAURXLQJJ-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA C[C@H](Oc1ccccc1)c1nc2ccccc2n1C 4385571 DJVDMRRYWYBXAO-LBPRGKRZSA-N 252.317 3.713 0 50 CHAA CCOc1ccc(NC(=O)Cc2cccc(C)c2)cc1 6700040 KJRWXVRBRJXWJJ-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CC[C@H](C)Sc1nnc(NC(=O)c2cccs2)s1 6703633 FYGSKKYZJJTACS-ZETCQYMHSA-N 299.446 3.743 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc(C(=O)OC)cc1 6727165 LLZWYNZFQXCKON-UHFFFAOYSA-N 298.342 3.680 0 50 CHAA C[C@@H]1CN(C)[C@@H](c2ccccc2)C[C@@]1(O)c1ccccc1 22014559 NVRHPKDNICAHBX-LZQZEXGQSA-N 281.399 3.587 0 50 CHAA O=[N+]([O-])c1ccccc1-c1nc(Cl)c2ccccc2n1 196444638 BIHCDKXSYZRVRB-UHFFFAOYSA-N 285.690 3.858 0 50 CHAA Cc1ccc([C@H](O)c2ccc(F)c(Cl)c2)cc1 4242507 DBENVWSWIPQLIT-AWEZNQCLSA-N 250.700 3.869 0 50 CHAA COC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 3581273 CPJBKHZROFMSQM-NSHDSACASA-N 258.292 3.769 0 50 CHAA biogenic,in-vivo CCCC1(CCC)C(=O)N(C)C(=O)[C@@]1(C)c1ccccc1 71771491 ORGJVCLJZDLCOA-QGZVFWFLSA-N 287.403 3.530 0 50 CHAA CC(C)(C)C[C@H](NC1CCC(C(=O)O)CC1)C(F)(F)F 263426203 QOFKMPBVCIXTNK-ILDUYXDCSA-N 295.345 3.587 0 50 CHAA c1nc(C2CCCCC2)ncc1CN1CCCCCC1 223039842 XHVQAQKIAJWADG-UHFFFAOYSA-N 273.424 3.900 0 50 CHAA CC[C@H](C)C(=O)c1cccnc1NC(=O)OC(C)(C)C 725346553 CGOJBKIIBGOWGN-JTQLQIEISA-N 278.352 3.657 0 50 CHAA COC/C=C/c1nc(-c2ccc(C(C)C)cc2)no1 866844243 XEVNEJDBUUXZHS-SNAWJCMRSA-N 258.321 3.520 0 50 CHAA Cc1ccc2oc(Nc3ccc4c(c3)N(C)CCO4)nc2c1 1458235432 XVBAKZHWTSQVRF-UHFFFAOYSA-N 295.342 3.708 0 50 CHAA Cc1csc([C@@H](C)CNc2nc(CC(C)C)ns2)n1 302485897 YZUZVINOFVSSJJ-VIFPVBQESA-N 296.465 3.717 0 50 CHAA Cc1cc(O)ccc1-c1ccc(-c2ccccc2)nn1 1240639095 IZSOUKDMEWKTJK-UHFFFAOYSA-N 262.312 3.825 0 50 CHAA O=C(C[C@H](c1ccccc1)c1ccccc1F)N1CCCO1 12298155 NUGCRZGDCJZPIS-MRXNPFEDSA-N 299.345 3.512 0 50 CHAA C[C@H](NCc1ccc(Cl)cc1)[C@H](O)c1ccccc1 19871879 IIIZQVIHVSROJK-LRDDRELGSA-N 275.779 3.552 0 50 CHAA CC(C)C1(NCc2cnc3ccsc3c2)CCC1 2325818318 WZOJOEJGSDGICK-UHFFFAOYSA-N 260.406 3.965 0 50 CHAA FC(F)c1cc(-c2cncc(-n3cccn3)c2)cs1 2325862777 IJARJDJXFXODBB-UHFFFAOYSA-N 277.299 3.933 0 50 CHAA CC[C@H]1CCC[C@H]1CNC(=O)NCCC1CCCC1 2325879988 OYCVACPOLPSERL-GJZGRUSLSA-N 266.429 3.692 0 50 CHAA Cc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1 35805 FWIYNXGMTSTQBJ-UHFFFAOYSA-N 278.311 3.546 0 50 CHAA CCc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1 189263 XYTDQVALAZLQRT-UHFFFAOYSA-N 293.322 3.608 0 50 CHAA CC(C)(C)c1ccc(S(=O)(=O)c2ccccc2)cc1 284512 AZICHRGEWDKLBL-UHFFFAOYSA-N 274.385 3.817 0 50 CHAA CCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 452582 OIKSRBBFWHDBHP-UHFFFAOYSA-N 282.343 3.740 0 50 CHAA O[C@@H]1CCCC[C@@H]1Sc1nc2ccccc2s1 470157 IPCPHLYCAQONTG-PWSUYJOCSA-N 265.403 3.692 0 50 CHAA CCOc1cc(C(=O)O)ccc1OCc1ccc(F)cc1 581309 MPSFSTAXWIVODX-UHFFFAOYSA-N 290.290 3.502 0 50 CHAA O[C@@H](c1ccccc1)C1(N2CCCCC2)CCCCC1 1688510 AJESULDYRGRWRS-KRWDZBQOSA-N 273.420 3.909 0 50 CHAA CCOc1ccc(NCCC(=O)c2ccc(OC)cc2)cc1 2521011 QZJMRTVNHRZYOA-UHFFFAOYSA-N 299.370 3.779 0 50 CHAA Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2N)cc1 2532553 SLIGAEUOSDJXEQ-UHFFFAOYSA-N 267.307 3.569 0 50 CHAA CC1(C)c2ccccc2CN2C(=O)O[C@]3(C)CC[C@H]1[C@]23C 3616922 NNHHRFVHHXMVBU-OLMNPRSZSA-N 285.387 3.857 0 50 CHAA CC[C@@H](C)[C@@H](N)c1nnc(SCc2ccc(C)cc2)o1 6440139 SHBJBTOGZLZXAC-DGCLKSJQSA-N 291.420 3.716 0 50 CHAA Cc1ccc2oc(C(=O)Nc3ccccc3)cc2c1 12274840 FAKRWFILEHBJQR-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA CC(=O)c1ccc(CN(Cc2ccccn2)CC(C)C)cc1 55072165 GLPGWZQTRZDCFU-UHFFFAOYSA-N 296.414 3.942 0 50 CHAA CSc1cccc(-c2ccc(Cn3ccnc3)cn2)c1 65370607 PDYRWEFRYAFNPQ-UHFFFAOYSA-N 281.384 3.715 0 50 CHAA COCCNc1cc(-c2cc(F)ccc2C)c2cc[nH]c2n1 72156401 QCDDQQLOGKCZCP-UHFFFAOYSA-N 299.349 3.736 0 50 CHAA Cc1ccc(-c2nccn2Cc2ccc(CN)cc2)cc1F 72437914 LCXKPKMKVXXYLZ-UHFFFAOYSA-N 295.361 3.505 0 50 CHAA CN(C(=O)CCc1cccnc1)[C@H]1CCCc2ccccc21 82087528 JLSLPUMIHMBBNF-SFHVURJKSA-N 294.398 3.550 0 50 CHAA CCN(CC(F)(F)F)C(=O)c1cccc2cc(C)oc12 97819503 ZZULHVTUWXQYRO-UHFFFAOYSA-N 285.265 3.766 0 50 CHAA CCOc1ccc(CN2CC[C@@H]2c2ccc(F)cc2)cn1 215746825 ZOKVIXRXNJZNOD-MRXNPFEDSA-N 286.350 3.566 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1nc2ccccc2s1 241383107 MSPCBPCVYURCET-MDZLAQPJSA-N 286.400 3.616 0 50 CHAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@@H]3CC[C@@]12C 257345615 CPKPUIIUQANSBI-KJJNLOJUSA-N 262.393 3.633 0 50 CHAA O=C(O)/C=C/c1cc(Cl)cc(OC(F)F)c1Cl 263623258 FZRUNJKKVNVNQT-OWOJBTEDSA-N 283.057 3.693 0 50 CHAA c1nc(-c2noc([C@H]3C[C@@H]3C3CCCCC3)n2)cs1 330321313 FWTOZTJVOFMDAF-MNOVXSKESA-N 275.377 3.877 0 50 CHAA Clc1ccc([C@H]2CCCN2c2ncnc3[nH]ccc23)cc1 339136575 LAWVZSAOARCOLI-CQSZACIVSA-N 298.777 3.953 0 50 CHAA Cc1c(CN(C)[C@H](C)c2ccncn2)[nH]c2ccc(F)cc12 823652580 HIGJWXIFARIZHR-GFCCVEGCSA-N 298.365 3.598 0 50 CHAA C[C@@H](CCCC(C)(C)O)n1ccnc1-c1cnsc1 1857685592 YZBKRYFCQHENRL-NSHDSACASA-N 279.409 3.509 0 50 CHAA c1ccc(C2(NCc3ncccc3C3CC3)CC2)cc1 2325807383 WGXFIQPZBLVYKV-UHFFFAOYSA-N 264.372 3.738 0 50 CHAA CCOc1ccc2c(=O)c(-c3ccccc3)coc2c1 101451 MEIOIMGKPPMDKW-UHFFFAOYSA-N 266.296 3.859 0 50 CHAA biogenic O=C(CCSc1nc2ccccc2o1)Nc1ccccc1 110184 ATYWCWUWCKAAOS-UHFFFAOYSA-N 298.367 3.949 0 50 CHAA c1ccc2oc(SCc3cn4ccccc4n3)nc2c1 114463 OPZUGZVPWZADKE-UHFFFAOYSA-N 281.340 3.768 0 50 CHAA Cc1ccc(Oc2ccccc2/C=C/C(=O)O)cc1 167661 PXNQHBBTUXRJAP-DHZHZOJOSA-N 254.285 3.885 0 50 CHAA Cc1cc(=O)oc2c1c(C)nn2-c1cccc2ccccc12 262812 JNZGPBRYMRCZOO-UHFFFAOYSA-N 290.322 3.749 0 50 CHAA COc1cc(CNc2ccc(F)cc2C)cc(OC)c1 267270 WITJHMLIZOVSIJ-UHFFFAOYSA-N 275.323 3.763 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1 444528 ULNRTGWFDHSYFT-UHFFFAOYSA-N 296.370 3.986 0 50 CHAA Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)nc1 447770 ICQWTGIXVAHJMQ-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA O=Cc1cc(Br)ccc1OC1CCCC1 466635 RMDLZXOAUBPDCQ-UHFFFAOYSA-N 269.138 3.583 0 50 CHAA O=C(OCc1ccc(Cl)cc1Cl)c1ccncc1 816290 XKSORELCQAZPAN-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA CNC[C@@H](C)CN1c2ccccc2CCc2ccccc21 2570841 FUEUKSCRQNPXKS-OAHLLOKOSA-N 280.415 3.779 0 50 CHAA in-vitro O=C(NCCc1ccccc1)c1csc2c1CCCC2 4536080 ZFGNBWXLCJVHRE-UHFFFAOYSA-N 285.412 3.599 0 50 CHAA O=C(Nc1ccccc1)c1sccc1Br 4542004 KXWCWGXPNHHDRY-UHFFFAOYSA-N 282.162 3.763 0 50 CHAA O=C(NCc1ccc(-n2cccc2)cc1)C1CCCCC1 4708095 KEXUVMGCNADJIJ-UHFFFAOYSA-N 282.387 3.674 0 50 CHAA CC(C)(C)c1nc(-c2cccc(Br)c2)no1 4856631 WZZJWAIFCSVNOA-UHFFFAOYSA-N 281.153 3.797 0 50 CHAA CCOc1cccc(C(=O)N[C@@H](C)c2cccc(OC)c2)c1 6742552 IZLJPYQUEXZOKR-ZDUSSCGKSA-N 299.370 3.585 0 50 CHAA N=c1oc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1 6885998 NGRMXPMZUURMMT-UHFFFAOYSA-N 298.729 3.818 0 50 CHAA Cc1nc2c(C)cccc2c(O)c1CN1CCC(C)CC1 8911501 AXKXXBJLJGVDET-UHFFFAOYSA-N 284.403 3.789 0 50 CHAA O=C(NCc1ccccc1)c1ccc(N2CCCCC2)cc1 14398809 JWVJKBCIWLNEJT-UHFFFAOYSA-N 294.398 3.607 0 50 CHAA Nc1ccc(-c2cc(NC3CCCC3)nc3[nH]ccc23)cn1 72149402 AIJZKPBYPUYBLA-UHFFFAOYSA-N 293.374 3.562 0 50 CHAA COc1ccccc1-c1ccc([C@H](C)NCC[C@@H](C)O)cc1 119022986 ONNMVJSUZHQYGX-CABCVRRESA-N 299.414 3.784 0 50 CHAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3C(=O)[C@@H](C)CC[C@H]32)C1 238899552 GOCNYSCJLWRRBG-KPYMUPAYSA-N 290.403 3.670 0 50 CHAA biogenic CCN(C(=O)C1[C@H]2CCCC[C@H]12)c1ccccc1F 252570446 WTNUFUJWNBVXKS-RYUDHWBXSA-N 261.340 3.615 0 50 CHAA CSCC1(CC(=O)N2CC[C@H]2c2ccc(F)cc2)CC1 598099387 CWGDKRDEWXLYHJ-AWEZNQCLSA-N 293.407 3.632 0 50 CHAA CC1(CC(=O)NC[C@@H]2CCCC2(C)C)CCCC1 622623459 VZSHPHQSRKFRAT-ZDUSSCGKSA-N 251.414 3.899 0 50 CHAA CCCOc1cncc(-c2ccc3c(c2)NC(=O)C32CC2)c1 904798685 CVMNBKDUYJDEFA-UHFFFAOYSA-N 294.354 3.521 0 50 CHAA Cc1nccn1CCCN(C/C=C/c1ccccc1)C1CC1 1529120576 DGNLDRDSDSJIKB-WEVVVXLNSA-N 295.430 3.759 0 50 CHAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CN)c(C)c1 1857796731 BAFLJYFWSNKFLG-UHFFFAOYSA-N 291.398 3.923 0 50 CHAA Cc1ccc([C@@H](C)C(=O)OCCC2(C)CC2)s1 2325875179 JFRHREAEIPRHCA-LLVKDONJSA-N 252.379 3.893 0 50 CHAA CC(C)Oc1cncc(-c2ccc(-c3ccnnc3)cc2)c1 2325880034 QYZKZUBUUWNOHH-UHFFFAOYSA-N 291.354 3.993 0 50 CHAA O=C(O)c1ccc(-c2ccc(Br)cc2)cc1 168826 UTHDVFIFIMWTJQ-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA biogenic Cc1cccc(C)c1OCCCc1c(C)n[nH]c1C 2484809 VAPBNFWXPFXNHU-UHFFFAOYSA-N 258.365 3.655 0 50 CHAA Cc1ccc(C2(c3ccccc3)CCNCC2)cc1 2513131 YDOLOFUIHPPVHT-UHFFFAOYSA-N 251.373 3.665 0 50 CHAA c1ccc(C(c2ccccc2)[C@@H]2CCCCN2)cc1 2582632 RWTNXJXZVGHMGI-KRWDZBQOSA-N 251.373 3.961 0 50 CHAA in-vitro C[C@@H]1CCCN(C2CCN(C3CCCCC3)CC2)C1 4703487 HDWPVODJKJVUIP-OAHLLOKOSA-N 264.457 3.515 0 50 CHAA Nc1cc2oc3ccccc3c2cc1Br 4773061 CQJRPRPVUGPJSF-UHFFFAOYSA-N 262.106 3.931 0 50 CHAA CCCCn1c2ccc(F)cc2c2nnc(SC)nc21 4865730 ZTVNXFVKRVQRIZ-UHFFFAOYSA-N 290.367 3.641 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Nc1ccc(C)cn1 6714727 PUDAKIHOYCIUDF-UHFFFAOYSA-N 291.738 3.696 0 50 CHAA Clc1ccc(-c2ccc(NCc3ccncc3)nn2)cc1 20745561 DGFGIZYEHICKMU-UHFFFAOYSA-N 296.761 3.804 0 50 CHAA CCOC(=O)CC[C@@H](c1ccccc1)c1ccccn1 44125885 FRUBVOBDYSJWAV-HNNXBMFYSA-N 269.344 3.557 0 50 CHAA Nc1cc(C(F)(F)C(F)(F)F)ccc1Br 725378403 PVCJGZPNRZHUJM-UHFFFAOYSA-N 290.029 3.685 0 50 CHAA COC[C@@H](C)C1CCN(Cc2cccc3cnccc23)CC1 670457176 XDCGQKSJNMHCML-OAHLLOKOSA-N 298.430 3.729 0 50 CHAA CC(C)(C)OC(=O)Nc1cncc2nc(C(C)(C)C)oc12 66054442 RGXQPISGOOBERU-UHFFFAOYSA-N 291.351 3.867 0 50 CHAA in-vitro Cc1cccc(C2(C(=O)Nc3noc4c3CCCC4)CC2)c1 1337721906 HPQIUFRDGAGNNF-UHFFFAOYSA-N 296.370 3.532 0 50 CHAA CC(C)COc1c(F)cc(Br)cc1F 90413139 SKVYXKFUGDAXRF-UHFFFAOYSA-N 265.097 3.762 0 50 CHAA in-vitro Cc1cc(C(=O)N[C@@H](c2ccccc2)c2cccnc2)co1 186615188 GJTXKJDBFNDXLZ-KRWDZBQOSA-N 292.338 3.502 0 50 CHAA COc1ccc([C@H](NCc2cccc(F)n2)C(C)C)cc1 408513781 CVWYYMRHWGKSSO-QGZVFWFLSA-N 288.366 3.716 0 50 CHAA Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O 2516104 AZZWZMUXHALBCQ-UHFFFAOYSA-N 256.345 3.922 0 50 CHAA in-vitro O=C(N[C@@H]1C[C@@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2 5068907 MZUGTGNKIFGRQO-UHEPKEFZSA-N 295.426 3.875 0 50 CHAA CC(C)(C)OC(=O)N1CCNc2ccc(Cl)cc2C1 12648518 SVDLJDXSVLNEGB-UHFFFAOYSA-N 282.771 3.503 0 50 CHAA Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)s1 13327871 SJPSSGIWYYMARV-UHFFFAOYSA-N 279.792 3.682 0 50 CHAA CC[C@@H]1C[C@H](n2ccnc2-c2ccc(OC)cc2C)CCN1 1857729163 LHOMILOEDLPVIO-HUUCEWRRSA-N 299.418 3.570 0 50 CHAA O=C(O)c1ccc(Nc2nc(-c3ccncc3)cs2)cc1 88443 WHRNHGVWRMJMTL-UHFFFAOYSA-N 297.339 3.647 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CC(C2CCCCC2)C1 836216092 HTPCVCSIGSQUSJ-UHFFFAOYSA-N 293.798 3.779 0 50 CHAA O=C(Nc1ccccc1)Nc1ccc2c(c1)CCC2 5519913 FQDYPIVYGMFAGN-UHFFFAOYSA-N 252.317 3.819 0 50 CHAA Cc1cccc(C(C)(C)C(=O)N2CCCc3occc3C2)c1 2325825571 VQKNUACNOFYFHW-UHFFFAOYSA-N 297.398 3.841 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(F)cc1 38915 QCWOUSGPTYYIMA-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA Fc1ccc(NC(=S)N2CCc3ccccc32)cc1 46161 BZAFAXXYPYMYSL-UHFFFAOYSA-N 272.348 3.585 0 50 CHAA CCCC(=O)Nc1ccc(Br)c(Cl)c1 116454 HTWUGKZRNZHTOJ-UHFFFAOYSA-N 276.561 3.841 0 50 CHAA O=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1 133942 RUYKLXWNKLRUOC-UHFFFAOYSA-N 285.130 3.908 0 50 CHAA CC(C)N(Cc1ccccc1)C(=O)Cc1ccccc1 209291 ULXBNFFJUUVMBN-UHFFFAOYSA-N 267.372 3.666 0 50 CHAA C[C@@H]1CC[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C1 214858 ZRLLHUDFZDCCPR-CJNGLKHVSA-N 278.827 3.651 0 50 CHAA COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1 385068 RKIHOCCTUBIFNL-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CSc1sc2ccccc2[n+]1-c1ccccc1 410155 IBYFHEKLBVDGFF-UHFFFAOYSA-N 258.391 3.900 0 50 CHAA COc1ccccc1NC(=O)c1cc(C)nc2ccccc12 551997 SPHWEYHYRSJCMI-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA O=C(Nc1ccon1)Nc1cccc(Cl)c1Cl 609300 KCCWVCWWRHTFCT-UHFFFAOYSA-N 272.091 3.625 0 50 CHAA COC(=O)c1cc(-c2ccccc2C)nc2ccccc12 1002721 NAOXTMCXXZIKTH-UHFFFAOYSA-N 277.323 3.997 0 50 CHAA COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1 1672461 KAERBVZTGPZZHW-UHFFFAOYSA-N 277.707 3.790 0 50 CHAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nccc3N2)c1 2775064 FFUKJYONKSCUIL-NWDGAFQWSA-N 297.280 3.552 0 50 CHAA Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)s1 3560756 DMHSUXMZVWPJCP-SECBINFHSA-N 296.779 3.511 0 50 CHAA CCCNC(=O)c1cccc(Oc2ccccc2)c1 3606958 IOKMXWKATDTHPL-UHFFFAOYSA-N 255.317 3.619 0 50 CHAA CN(C(=O)c1cc(-c2ccccc2)on1)C1CCCCC1 4505288 LUJXBYMHABEGOH-UHFFFAOYSA-N 284.359 3.746 0 50 CHAA COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1 5633312 FUGWHHGAGIZMNO-UHFFFAOYSA-N 291.372 3.571 0 50 CHAA O=C(Nc1ccc(F)c(F)c1)Nc1ccc(F)c(F)c1 6697570 FJDPATZPOWLDJQ-UHFFFAOYSA-N 284.212 3.887 0 50 CHAA Oc1ccccc1-c1nc(N2CCCC2)c2ccccc2n1 13125129 ZBYKVGRBYQGVJG-UHFFFAOYSA-N 291.354 3.603 0 50 CHAA CCc1c(C(=O)NCc2ccccc2)csc1C 13327456 PHCGJUGPFICNTM-UHFFFAOYSA-N 259.374 3.549 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccco1 13602739 IHGVDIPDZJMQJZ-BZPMIXESSA-N 250.338 3.897 0 50 CHAA Cc1nc(CN2CCC(CCc3ccccc3)CC2)co1 72154107 KVUSYJRYDGBJJL-UHFFFAOYSA-N 284.403 3.828 0 50 CHAA c1ccc(Cc2ccnc3cc4c(cc23)OCO4)cc1 96027991 GHPFIGPDSUDJEZ-UHFFFAOYSA-N 263.296 3.554 0 50 CHAA CC1(C)[C@H]2OCCC[C@@H]2[C@H]1NCCc1c[nH]c2ccccc12 169992546 OFROQGZJFGOMIK-NXHRZFHOSA-N 298.430 3.504 0 50 CHAA Cc1cc(C)c2nc(-n3nc(C)cc3C)sc2c1 223246492 KSCLGLKIYBWLDY-UHFFFAOYSA-N 257.362 3.716 0 50 CHAA c1nc(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)c2sccc2n1 230143538 QMQQHXJQEXKBSC-GHMOJZLGSA-N 285.416 3.928 0 50 CHAA COc1cccc(NC(=O)[C@@H]2[C@H]3CCC=CCC[C@H]32)c1 245257065 WDAXOBKVWURYGP-ZSHCYNCHSA-N 271.360 3.626 0 50 CHAA CCCN1C[C@H](C)[C@](OC(C)=O)(c2ccccc2)C[C@H]1C 245377384 KOICPRXXJBUEBL-DAYGRLMNSA-N 289.419 3.585 0 50 CHAA CCc1ccc(CN2CCC[C@@H](c3[nH]ncc3CC)C2)o1 299772622 AGKBCSPILYUEJH-CQSZACIVSA-N 287.407 3.507 0 50 CHAA c1ccc([C@@H](CNc2cnccn2)N2CCCCCC2)cc1 820408950 BVXLWKBOBGQOIU-QGZVFWFLSA-N 296.418 3.506 0 50 CHAA C[C@@H](c1cccc(CN(C)Cc2ccoc2)c1)N(C)C 823716268 GXWDYMDPNVGIOV-AWEZNQCLSA-N 272.392 3.534 0 50 CHAA CCC(=O)Nc1cccc(COc2ccccc2)c1 917853764 SDYZOZXYBCHMTI-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA CC(C)(O)CCn1ccnc1-c1ccc(F)cc1Cl 1857671371 VITZBTFMMQUOMS-UHFFFAOYSA-N 282.746 3.504 0 50 CHAA Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1ccccc1C 2325742224 VFZBZJYAQNTUTI-ZWKOTPCHSA-N 297.442 3.805 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2ccccc2Cl)c1 94307 MSGJBTDEMHMJKP-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA C[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1Cl 137175 GSLAYCGLDVERIV-MFKMUULPSA-N 251.757 3.649 0 50 CHAA Cc1c(Cl)cccc1NS(=O)(=O)Cc1ccccc1 304081 KEEXJKXMOPOAHK-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA c1ccc2c(OCCn3nc4ccccc4n3)cccc2c1 312292 FEQJUTCQIZFTTR-UHFFFAOYSA-N 289.338 3.664 0 50 CHAA CC1=CC(=O)N(c2ccccn2)[C@H]1c1ccc(Cl)cc1 462730 GEJBPXAQTBAWHP-MRXNPFEDSA-N 284.746 3.769 0 50 CHAA CCN(CC)C(=O)c1cccc(-c2ccc(OC)cc2)c1 463700 IHCNMEZFAQVYCL-UHFFFAOYSA-N 283.371 3.844 0 50 CHAA S=c1[nH]nc(Cc2cccs2)n1-c1ccccc1 807950 SKHIDXWELBGNBE-UHFFFAOYSA-N 273.386 3.582 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2ccoc2C)cc1C 1054092 GUMCVIMPNFBMGV-GFCCVEGCSA-N 257.333 3.696 0 50 CHAA Cc1ccc(C)c(-c2nc3cc(C)ccn3c2C=O)c1 1527486 GBBFQQCDLLVODH-UHFFFAOYSA-N 264.328 3.739 0 50 CHAA Cc1ccsc1C(=O)NC1CCCCCCC1 2763001 ZUDHKRKRZXJRMT-UHFFFAOYSA-N 251.395 3.899 0 50 CHAA COc1cccc([C@H](C)NC(=O)c2cccc(Cl)c2)c1 6731317 MVCITPZENIGUDJ-NSHDSACASA-N 289.762 3.840 0 50 CHAA CCCc1cc(Cl)n2nc3nc(C)cc(C)c3c2n1 10493544 SUAAXKMEOGPANI-UHFFFAOYSA-N 274.755 3.500 0 50 CHAA CC[n+]1c(/C=C(/C)SC)sc2ccccc21 13125168 OYTDDSBUXRFUKL-KTKRTIGZSA-N 250.412 3.933 0 50 CHAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(C)C 13330322 XKIBEUVVONXDIW-UHFFFAOYSA-N 296.729 3.581 0 50 CHAA CCCCN(CCCCO)CCCCc1cccs1 19789717 BRKDQTHTUCZKBG-UHFFFAOYSA-N 283.481 3.945 0 50 CHAA Cc1ccc(F)c(-c2nccn2CC[C@@H]2CCOC2)c1F 77287755 PXBNRBIBYCYZGX-GFCCVEGCSA-N 292.329 3.563 0 50 CHAA Cc1csc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)n1 77505640 BLRNWXHBCQIYRC-GFCCVEGCSA-N 298.415 3.712 0 50 CHAA CCC[C@@H](C)c1cn(Cc2nc3cc(C)c(C)cc3[nH]2)nn1 91382019 FKJOAOLDIYSZMF-LLVKDONJSA-N 297.406 3.723 0 50 CHAA c1ccc(-c2ccc(-c3nc([C@@H]4CCOC4)no3)cc2)cc1 96136680 YECJNSSLDYHDHK-MRXNPFEDSA-N 292.338 3.908 0 50 CHAA Cc1ccc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1F 96140673 IRGNXSXSVBDIND-BETUJISGSA-N 274.339 3.564 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)c1ccc2ncsc2c1 97594952 GXUYZERYJKUVTJ-ZDUSSCGKSA-N 286.400 3.867 0 50 CHAA COC(=O)c1ccc(-c2ccc(F)cc2)cc1Cl 97756944 HGLXYDKVGRCBTB-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA O=C1CC[C@H](c2c[nH]c3cc(Br)ccc23)C1 145657871 TWDVYIPKPMKBCL-QMMMGPOBSA-N 278.149 3.767 0 50 CHAA CC1(C)Cc2cccc(CNc3ccncc3F)c2O1 192150325 DDIUOKOMNKDPPL-UHFFFAOYSA-N 272.323 3.546 0 50 CHAA CCc1ccc([C@H](C)N[C@H](C)[C@H]2CCCOC2)cc1 252512921 WTRTZUAMIRKDFU-VBQJREDUSA-N 261.409 3.715 0 50 CHAA CC(C)N(Cc1csnn1)[C@H](C)c1ccccc1 292805058 NZDBLSQDLLMFEU-GFCCVEGCSA-N 261.394 3.510 0 50 CHAA Fc1ccccc1[C@@H]1CCN(Cc2ccc3c[nH]nc3c2)C1 353620348 JNBAKGSDWZCVJR-OAHLLOKOSA-N 295.361 3.692 0 50 CHAA CCn1nc(C)nc1-c1ccc([C@@H](C)N2CCCCC2)cc1 426399152 CJCKEDGQLKQNAX-CQSZACIVSA-N 298.434 3.820 0 50 CHAA Cc1nc2ccccc2nc1NC[C@H]1CCC(F)(F)C1 485419298 XSCCXQSQAHNQOL-NSHDSACASA-N 277.318 3.786 0 50 CHAA CC(F)(F)CCCn1c(C(=O)O)cc2ccccc21 718690364 SNADXEGWTGRUDL-UHFFFAOYSA-N 267.275 3.775 0 50 CHAA Cc1c(-c2cnn([C@@H]3CCCCO3)c2)cncc1C(F)F 871886684 QWTTXUNOANSAAO-AWEZNQCLSA-N 293.317 3.890 0 50 CHAA Cn1c(CN2CC(C)(C)[C@H]2c2ccccc2)cnc1Cl 952888088 YTZWOEOTIRHNDJ-CQSZACIVSA-N 289.810 3.657 0 50 CHAA O=C(Nc1ccc(Cl)cn1)N[C@@H]1CCC[C@H](C2CC2)C1 1670919863 BBSOMAPROJNPTH-WCQYABFASA-N 293.798 3.825 0 50 CHAA Cc1ccnc(NC(=O)c2ccc(Cl)cc2Cl)c1 218935 DLGUBQBBBJHZBI-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA C[C@@H]1CN(C2CCCCC2)CC[C@]1(O)c1ccccc1 293725 HAAVQZPZYWUDMD-CRAIPNDOSA-N 273.420 3.549 0 50 CHAA CC(C)CCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2 613450 RYFMAKZHKANTKB-UHFFFAOYSA-N 293.366 3.674 0 50 CHAA Cc1ccnc(NC(=O)CCSc2ccccc2)c1 1061694 FTFWCINTAZFAES-UHFFFAOYSA-N 272.373 3.511 0 50 CHAA Cc1ccc(C(=O)CCNc2ccc(F)cc2)cc1 2521057 GKGVHGSYMISIIQ-UHFFFAOYSA-N 257.308 3.819 0 50 CHAA c1ccc(Cn2c([C@H]3CCCO3)nc3ccccc32)cc1 4386848 ARJRVNGLTCECOM-QGZVFWFLSA-N 278.355 3.936 0 50 CHAA Cc1cc[n+](C(c2ccccc2)c2ccccc2)cc1 4822908 UJMQIKRFINIULQ-UHFFFAOYSA-N 260.360 3.920 0 50 CHAA CC(C)Oc1ccc(OCCN2CCCCCC2)cc1 4978578 MFFBRSHUMNTLCK-UHFFFAOYSA-N 277.408 3.729 0 50 CHAA C[C@H]1CCC[C@@H](NCCc2c[nH]c3ccccc23)C1 4989343 CAKPKLPFTPLQEJ-DZGCQCFKSA-N 256.393 3.879 0 50 CHAA CCC(=O)O[C@]1(c2cccc(C)c2)C[C@@H](C)N(C)C[C@H]1C 7991643 SABQXRSQNPFMEG-IIDMSEBBSA-N 289.419 3.504 0 50 CHAA CCOc1ncc(C(=O)N2CCCCCCC2)cc1Cl 112228218 BFISXRUMQSXRSC-UHFFFAOYSA-N 296.798 3.540 0 50 CHAA CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3 28641370 FAZZYPIBZBGQSH-UHFFFAOYSA-N 267.328 3.595 0 50 CHAA in-vitro CC1(C)C[C@](C)(c2ccc(N)cc2)c2cc(N)ccc21 354239 GDGWSSXWLLHGGV-GOSISDBHSA-N 266.388 3.838 0 50 CHAA CC(C)Cc1ccc(CN2CCC[C@@H](N(C)C)CC2)s1 72151131 XUSJBBWZBKXRTN-OAHLLOKOSA-N 294.508 3.863 0 50 CHAA Fc1cc(-c2ccc(Cl)nc2)ccc1C1OCCCO1 40449988 QLSAVFDATCSIAX-UHFFFAOYSA-N 293.725 3.977 0 50 CHAA Cc1ccccc1NC(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1 96179971 GRXHBBYJCINIBR-STONLHKKSA-N 284.403 3.895 0 50 CHAA CC(C)c1cc(CN2CCC[C@@H]2c2nccs2)no1 244873163 WLDKAAIQQDQDIG-GFCCVEGCSA-N 277.393 3.592 0 50 CHAA CC(C)(C)[Si](C)(C)n1ccc2c(C(=O)O)c(F)cnc21 606241615 HKMHFHVSASEPEC-UHFFFAOYSA-N 294.402 3.727 0 50 CHAA COc1ccc(COC(=N)C(Cl)(Cl)Cl)cc1 38227575 TYHGKLBJBHACOI-UHFFFAOYSA-N 282.554 3.559 0 50 CHAA in-vitro Cc1cscc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1 166550141 ZADAJDAVUFSWDL-UHFFFAOYSA-N 295.747 3.660 0 50 CHAA O=C(/C=C/c1ccccc1)OCc1ccc(F)cc1F 96417 WOSKCTBGZNPHLL-RMKNXTFCSA-N 274.266 3.721 0 50 CHAA COc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1 332875 NJJDHXIKBFQXHM-PTNGSMBKSA-N 285.343 3.572 0 50 CHAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccncc1 12380946 WPSXICMKUXVWIU-JTQLQIEISA-N 292.791 3.854 0 50 CHAA CCC(C)(C)NCc1cccc(Oc2ncccn2)c1 13725218 PWAGBVRMZHDABG-UHFFFAOYSA-N 271.364 3.547 0 50 CHAA COc1ccc([C@H]2CCCN2C(=O)OC(C)(C)C)cc1 15778938 ATSPMVQBNBDWRI-CQSZACIVSA-N 277.364 3.767 0 50 CHAA CC(C)c1noc2nc(-c3cccs3)cc(C(=O)O)c12 16778801 SLSUVHIWUQCBNC-UHFFFAOYSA-N 288.328 3.773 0 50 CHAA CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1 2578532 ZRGFXHPPBGPRIU-PKNBQFBNSA-N 298.338 3.762 0 50 CHAA COc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1 464046 HFIPTCRXLLSUFG-CQSZACIVSA-N 299.370 3.718 0 50 CHAA COc1cc(Cl)cc(Br)c1Cl 113434057 JQSZULKEIVJVMD-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA Oc1nccc2ccc(-c3ccc4c(c3)COCCN4)cc12 2325820506 NPUROEANHJUCPK-UHFFFAOYSA-N 292.338 3.550 0 50 CHAA Fc1cc(-c2ccc3nccn3c2)c2ccncc2c1 2325854933 AJVUZFRVYALCRA-UHFFFAOYSA-N 263.275 3.689 0 50 CHAA Cc1cccc(C(C)C)c1NC(=O)c1ccncc1 137145 HYJOFGXLAAYERF-UHFFFAOYSA-N 254.333 3.766 0 50 CHAA CC(C)CN(CC(C)C)C(=O)/C=C/c1ccccc1 146121 KDAFGAHTMUPFDX-ZHACJKMWSA-N 259.393 3.840 0 50 CHAA COc1ccc(NC(=O)Cc2cccs2)cc1Cl 235824 UYJGCODYBCVKLX-UHFFFAOYSA-N 281.764 3.591 0 50 CHAA CCOC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2 404195 RJJIHFVEBLDZCR-UHFFFAOYSA-N 278.304 3.623 0 50 CHAA C[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1Cl 461035 FYHNKEBENIPLFQ-JTQLQIEISA-N 293.725 3.885 0 50 CHAA COc1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1 476022 ADQXDHGIQDUODD-JLHYYAGUSA-N 293.366 3.688 0 50 CHAA CCN(CC)c1ccc(NC(=O)C(C)(C)C)c(C)c1 568404 MPCNVECZGHHBIX-UHFFFAOYSA-N 262.397 3.826 0 50 CHAA COC(=O)c1cc2ccc(OCc3ccccc3)cc2[nH]1 2534135 GSULHLQFRMLEEO-UHFFFAOYSA-N 281.311 3.534 0 50 CHAA in-vitro Cc1ccc(OCCCn2cnc3ccccc32)cc1 2713267 UFYHIOBVHLNFCM-UHFFFAOYSA-N 266.344 3.814 0 50 CHAA Cc1ccc(OCCCN2CCCCC2)c(Cl)c1 2902577 DNSPGULDPMQRDK-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA Cc1ccc([C@@H](O)c2ccc(F)c(Cl)c2)cc1 4242508 DBENVWSWIPQLIT-CQSZACIVSA-N 250.700 3.869 0 50 CHAA CC1CCC(N2CCN(C[C@H]3CC=CCC3)CC2)CC1 19790114 SOZFAPALWISQBU-ADKAHSJRSA-N 276.468 3.539 0 50 CHAA FC(F)(F)c1cc(Cl)nc(Br)c1 95611343 SXRSZRYSSRIZNG-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA CCS(=O)(=O)c1ccc(-c2cc3ccccc3o2)s1 96163475 WHZAVHFOEQWUQW-UHFFFAOYSA-N 292.381 3.955 0 50 CHAA CCCc1nnc(NCc2c(OC)ccc3ccccc23)o1 181674933 CSGRFNANRHAQGK-UHFFFAOYSA-N 297.358 3.796 0 50 CHAA Cc1cc(C[C@H](C)N[C@@H](C)c2csc(C(C)C)n2)n[nH]1 186423651 WZQQEMULXOBAAE-JQWIXIFHSA-N 292.452 3.580 0 50 CHAA Cc1nc(C(=O)N[C@H](C)c2cc(F)cc(F)c2)c(C)s1 216529660 LREOVMOFIXAFQY-SSDOTTSWSA-N 296.342 3.529 0 50 CHAA O=C(c1ccoc1)N(Cc1ccccn1)c1ccc(F)cc1 241515675 OGYHPQAOFPJDRG-UHFFFAOYSA-N 296.301 3.661 0 50 CHAA CC(C)Cn1cc(N[C@@H]2CCCc3ccc(O)cc32)cn1 281033254 PJBAATZNZIRWPF-QGZVFWFLSA-N 285.391 3.734 0 50 CHAA Cc1nc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)o1 292337550 OGKQTONSCLXPQP-UHFFFAOYSA-N 299.374 3.534 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCCc1cccc2ccccc12 502056136 PNMKYBZUTLLZAG-MRXNPFEDSA-N 267.372 3.545 0 50 CHAA CC(C)(C)c1ccc(CN2CC[C@H](O)C[C@@H]2C2CC2)cc1 1772711865 XRYCYWFJLFEGCD-ZWKOTPCHSA-N 287.447 3.719 0 50 CHAA c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1 1775987093 ZUGYDGQYUWLRQC-UHFFFAOYSA-N 285.372 3.580 0 50 CHAA c1ccc(-c2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)cc1 1875380859 CFJOKFWWXGIDQE-AZUAARDMSA-N 279.383 3.827 0 50 CHAA CC(C)c1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 98617 VZPNWTYPCGBUCL-SECBINFHSA-N 286.404 3.587 0 50 CHAA Cc1cc(OCc2ccc(C(=O)O)o2)ccc1Cl 133376 QTABSYVYXVDOQN-UHFFFAOYSA-N 266.680 3.519 0 50 CHAA COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1 170064 UGJQJZAPEQBBQC-UHFFFAOYSA-N 281.359 3.502 0 50 CHAA CC(C)[C@@H]1OC(=O)c2ccccc2N1c1ccccc1 195035 SDVUMDWTFVMDCV-INIZCTEOSA-N 267.328 3.977 0 50 CHAA O=C(Nc1cc(F)ccc1F)Sc1ccc(O)cc1 398444 BQDQIVJVHXTTRC-UHFFFAOYSA-N 281.283 3.995 0 50 CHAA Cc1ccc(CNC(=O)CCSc2ccccc2)cc1 454482 WHVSUMUURDKASR-UHFFFAOYSA-N 285.412 3.794 0 50 CHAA CCCCOC(=O)[C@@H](C)OC(=O)Nc1cccc(Cl)c1 2161850 NTQRSNGITNDNRT-SNVBAGLBSA-N 299.754 3.620 0 50 CHAA COC(=O)C[C@@H](c1ccccc1)c1cn(C)c2ccccc12 2548278 NFIUVSIKIXOXQK-INIZCTEOSA-N 293.366 3.873 0 50 CHAA C[C@H](NC(=O)c1ccco1)c1ccc(Br)cc1 4656411 HOJFFNSNBWCCRS-VIFPVBQESA-N 294.148 3.533 0 50 CHAA COc1ccc(-c2n[nH]cc2-c2ccccc2)c(O)c1C 4755585 QAGFFBCOJCZCLX-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA Cc1cccc(NC(=O)NCc2ccc(F)cc2)c1C 6726030 NNWWAKRAWGLYQJ-UHFFFAOYSA-N 272.323 3.764 0 50 CHAA COc1cccc([C@@H](C)NC(=O)Nc2cccc(C)c2)c1 6742217 BHLSUMFOGMGQQJ-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)cc1C 8040873 GVEBHAAVNPUPEA-CVEARBPZSA-N 297.398 3.948 0 50 CHAA C[C@@H]1C[C@H]1c1ccc(CCC(=O)N2CCCC[C@H]2C)o1 248049451 AOVYCUDSBDWJDJ-UMVBOHGHSA-N 275.392 3.737 0 50 CHAA O=Cc1ccc(Br)c(Cl)c1Cl 67802814 QOVRQVCGWNBNRY-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA CC1(C)C[C@@H](NCc2cccnc2)c2ccc(F)cc2O1 151089745 HMFXOTJSMFYRPH-OAHLLOKOSA-N 286.350 3.613 0 50 CHAA C[C@H](NCc1cccc2ccccc12)[C@@]1(C)CCCO1 252486012 HHDHAHFRPZZKNU-KBXCAEBGSA-N 269.388 3.887 0 50 CHAA O=C(c1cc(C2CC2)no1)N1CCCC[C@@H]2CCCC[C@@H]21 252507655 WQQIOUMSBNGODC-ZFWWWQNUSA-N 288.391 3.737 0 50 CHAA COC(=O)[C@H](c1ccccc1)N1CCC[C@]2(CC=CCC2)C1 230129624 BKAATQKPXWVGSZ-PKOBYXMFSA-N 299.414 3.723 0 50 CHAA Cc1sc(-c2cccnc2)nc1OC(=O)c1ccccc1 3116630 QOGSIEOOAZJMGE-UHFFFAOYSA-N 296.351 3.733 0 50 CHAA C[C@@H](C(=O)O)c1cccc(NC(=O)CC2=CCCCC2)c1 263187889 IEJJRFXJJMWZMI-GFCCVEGCSA-N 287.359 3.704 0 50 CHAA C[C@H](CCN(C)Cc1noc(C2CCC2)n1)c1ccccc1 97217637 GVFXVYQBYAWVBU-CQSZACIVSA-N 299.418 3.963 0 50 CHAA COc1cc(C)c(-c2ccc(F)c3cccnc23)cn1 534590173 JFQLSMAEVPWWNT-UHFFFAOYSA-N 268.291 3.753 0 50 CHAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)C1CCCC1 725346618 NDQVVJZQQNBYOO-UHFFFAOYSA-N 290.363 3.802 0 50 CHAA CCCCn1nc(COc2cccc(F)c2)nc1C1CC1 670433828 DYMDUMBBKHUNHE-UHFFFAOYSA-N 289.354 3.674 0 50 CHAA Cc1cc(NC(=S)NCC(C)C)cc(C(F)(F)F)c1 792693672 BFARBAMFEZKQLR-UHFFFAOYSA-N 290.354 3.956 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(F)cc3C)C[C@@H]21 1704336820 QPWOIIRTHDGAIY-BPQIPLTHSA-N 291.410 3.507 0 50 CHAA Fc1cccc(CNCCc2c[nH]c3ccccc23)c1 19720438 QRXYRTSSPKERRT-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA Fc1ccc(Br)cc1CNCc1ccccc1 19885998 NDINODOEORPMRD-UHFFFAOYSA-N 294.167 3.878 0 50 CHAA Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 461252 JBNABAJVIVYIDA-UHFFFAOYSA-N 292.169 3.974 0 50 CHAA in-vitro c1ccc2nc(C3CC3)c(OC[C@H]3CCOC3)cc2c1 902870901 UJZLNWLTYQQYOR-LBPRGKRZSA-N 269.344 3.528 0 50 CHAA CN1CCC(N(C)Cc2cccc(Cl)c2Cl)CC1 239422 OGJSPOYWNGRPOE-UHFFFAOYSA-N 287.234 3.519 0 50 CHAA Cc1nn(-c2ccccc2)c2c1[C@@H](O)C[C@@H](c1ccco1)C2 2080385656 VMFHFHFJJIWUDK-BBRMVZONSA-N 294.354 3.537 0 50 CHAA COc1ccc(C=O)cc1COc1c(C)cccc1C 349894 CPXYVPDEEYJVDE-UHFFFAOYSA-N 270.328 3.704 0 50 CHAA COc1ccc([C@@H](C)NC(=O)[C@H](C)c2ccccc2)cc1 613032 IHDAWOAPIODBBT-ZIAGYGMSSA-N 283.371 3.676 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)CCC1CCCC1 618349 YZBIGUSSDOIIOH-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA Cc1cccc(OP(N)(=O)Oc2cccc(C)c2)c1 1737262 MHXKRLDJPWTMDD-UHFFFAOYSA-N 277.260 3.828 0 50 CHAA CSc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1 2541924 AYMFMMQZOFFZDU-UHFFFAOYSA-N 296.395 3.754 0 50 CHAA O=C(c1ccc(Cl)c(F)c1F)N1CCCCCC1 2855504 DOQJKNNEAXOSNK-UHFFFAOYSA-N 273.710 3.634 0 50 CHAA Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 5682620 BZFRYBIJKNRGRA-UHFFFAOYSA-N 269.388 3.694 0 50 CHAA CCc1cc(C(=O)NCc2ccccc2Cl)cs1 5877334 BNTNAUHMGXEICG-UHFFFAOYSA-N 279.792 3.894 0 50 CHAA CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)O 6699669 LVMJGVKRJMFSID-UHFFFAOYSA-N 277.364 3.737 0 50 CHAA CCN(C(=O)/C=C/c1ccc(OC)cc1)c1ccccc1 12494120 JYKNPDZPTPELOT-SDNWHVSQSA-N 281.355 3.762 0 50 CHAA OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 23281708 DAQOQGVLOYOUPN-UHFFFAOYSA-N 291.394 3.834 0 50 CHAA FC(F)(F)c1ccc(Br)c(S)c1 36532975 ZXVCDJUEVOLNEV-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA FCCCN1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1 71746160 JUUUHQWHJJDJOK-CYBMUJFWSA-N 292.181 3.726 0 50 CHAA COC(=O)c1ccc(-c2ccc(C)c(F)c2)cc1F 97756973 QTXMLYCNZOCPLJ-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA COC(=O)C1(C)[C@@]2(C)c3cccc4cccc(c34)[C@]12C 100809526 LZCPNBGUKPUDNP-IRXDYDNUSA-N 266.340 3.562 0 50 CHAA CCOCc1ccccc1NCc1cnc2ccc(C)cn12 156076816 NIPOTJVOFIACNL-UHFFFAOYSA-N 295.386 3.791 0 50 CHAA CC[C@H](O)c1nccn1Cc1c(Cl)cccc1Cl 225655000 ONLUXERSLCNYEK-LBPRGKRZSA-N 285.174 3.682 0 50 CHAA Cc1ccc(C)c([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c1 268491494 DWYWUDHEPKFYFO-NRSFXHEJSA-N 299.414 3.534 0 50 CHAA CC1(NC(=O)CCSCc2ccccn2)CCCCC1 299028414 HFXBTZASHVAKPP-UHFFFAOYSA-N 292.448 3.544 0 50 CHAA CC(C)[C@@H](Oc1ccc(F)c(Cl)c1)C(=O)N1CCCC1 418791469 MUGYFEHYQJBWOG-CQSZACIVSA-N 299.773 3.505 0 50 CHAA CC(C)c1nnc(-c2ccc([C@@H](C)N(C)C)cc2)s1 426722663 QMOZCGQVQQLNHI-LLVKDONJSA-N 275.421 3.951 0 50 CHAA CC1(C)CC(CN[C@@H]2CCCc3ccc(O)cc32)C1 579198264 YAISOHPZZKPNOO-MRXNPFEDSA-N 259.393 3.795 0 50 CHAA Cc1cccc(-c2nc(CN3C[C@@H]4C[C@]4(C)C3)c(C)o2)c1 1772818022 LSAMYSPZVBWBGW-MAUKXSAKSA-N 282.387 3.800 0 50 CHAA N=c1cc[nH]cc1-c1ccc(Nc2ccccc2)cc1 2325854426 DCVFCNMQTKGHCR-UHFFFAOYSA-N 261.328 3.905 0 50 CHAA O=C(OC1CCCC1)c1ccc(-c2ccncc2)cc1 2325855753 NPQSJDZPWJUTMZ-UHFFFAOYSA-N 267.328 3.848 0 50 CHAA c1csc(-c2cc(Nc3ccc4n[nH]cc4c3)ncn2)c1 2325870098 JKNIOUUVCBDUMJ-UHFFFAOYSA-N 293.355 3.825 0 50 CHAA CCn1ncc(-c2cc(Cl)ccc2OC)c1C 2356167070 HOBBAWZIVHIUQA-UHFFFAOYSA-N 250.729 3.540 0 50 CHAA Cc1ccc(C(=O)N2CCC(C)CC2)cc1Br 38555 OQMMYJXFMBLXOR-UHFFFAOYSA-N 296.208 3.630 0 50 CHAA Cc1ccc(NC(=O)c2sccc2Cl)cc1 82026 OZCOHBFWQYUVDZ-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA CC(=O)Nc1cccc(Nc2ncnc3sc(C)cc23)c1 224125 SQYMNZXUAYQSQG-UHFFFAOYSA-N 298.371 3.702 0 50 CHAA CCOC(=O)[C@H]1CCCN(Cc2ccc(C(C)C)cc2)C1 238833 MUFRKDZYGUPQFZ-KRWDZBQOSA-N 289.419 3.585 0 50 CHAA COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1 247769 UIXFPIHXQQZAGX-UHFFFAOYSA-N 293.322 3.806 0 50 CHAA CC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 307534 AHPVCZRJCMIOBF-UHFFFAOYSA-N 298.269 3.524 0 50 CHAA CC(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 358038 MHXIURVMXPJQKX-UHFFFAOYSA-N 288.347 3.837 0 50 CHAA COc1ccc(C)cc1NC(=O)COc1c(C)cccc1C 459166 AUYVLABWXYDEHN-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA O=C(Nc1ccc(Cl)cc1F)c1cccs1 460468 SKSRIOWZZJUHEV-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 798969 JNELGAWRFWUJKS-UHFFFAOYSA-N 286.718 3.921 0 50 CHAA COc1ccccc1Nc1cc(-c2ccccc2)ncn1 1286891 TYKSGXHFDRXMAP-UHFFFAOYSA-N 277.327 3.896 0 50 CHAA Cc1ccccc1CSCCNC(=O)Cc1ccccc1 2814472 GJUFQKBNXOPZLW-UHFFFAOYSA-N 299.439 3.587 0 50 CHAA O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 5685248 MYDWMNUDBWOOMP-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA Cc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1 6713282 FTNVVWLBVDOSPJ-UHFFFAOYSA-N 267.357 3.905 0 50 CHAA CC[C@H](O)c1nc2ccccc2n1Cc1ccccc1F 6745639 ATYHZVRKOQYQDT-INIZCTEOSA-N 284.334 3.667 0 50 CHAA CCCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1 8828699 WSQAUALTIKYGJA-UHFFFAOYSA-N 294.807 3.668 0 50 CHAA aggregator CN(C)c1nc(Nc2ccccc2F)nc2ccccc12 41146911 OGKIOLOWZDKJMF-UHFFFAOYSA-N 282.322 3.579 0 50 CHAA c1ccc(SCCN2CCN(c3ccccc3)CC2)cc1 55214846 AZYYTGPPGUBKMK-UHFFFAOYSA-N 298.455 3.601 0 50 CHAA CC[C@@H](C)N(Cc1cccc(Cl)c1)Cc1ncc[nH]1 63868426 YFJWJSZBJUHXFV-GFCCVEGCSA-N 277.799 3.864 0 50 CHAA c1ccc(CCN2CCC(c3ccncc3)CC2)cc1 65375405 QDLXHUKWERFADR-UHFFFAOYSA-N 266.388 3.504 0 50 CHAA COCCC[C@@H]1CCCN(c2ccc3ccccc3n2)C1 77379259 LEUQGJYGAUFSJZ-HNNXBMFYSA-N 284.403 3.878 0 50 CHAA CC(C)(C)c1nnc(NCCCSCc2ccco2)o1 95355141 VVTIQCCWUAUWRL-UHFFFAOYSA-N 295.408 3.696 0 50 CHAA CCc1cc(C(=O)N2CCCCC[C@H]2c2ccco2)no1 97604225 RJEPFSUMXHCWRJ-AWEZNQCLSA-N 288.347 3.588 0 50 CHAA C[C@@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1 124117271 ALMDGEVGPAUUJW-LBPRGKRZSA-N 261.262 3.529 0 50 CHAA CSC[C@H](C)NC(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 170632992 LDPWSIKQTMFAND-AGIUHOORSA-N 271.470 3.707 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)N1CC[C@@H](CC)[C@@H]1C 221881399 OWJYKVIRVZWAAY-GUTXKFCHSA-N 293.382 3.630 0 50 CHAA CCCCOC(=O)[C@H](C)N1CCC[C@]2(CC=CCC2)C1 230274895 UOPMUMWVDWYHNI-DOTOQJQBSA-N 279.424 3.541 0 50 CHAA C[C@H](NC(=O)CCC1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 245239188 GHASTKLRCQNJHQ-QCEMKRCNSA-N 263.425 3.898 0 50 CHAA CC(C)n1cnc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)c1 252497287 QCYFVMCIUMQTSW-HOCLYGCPSA-N 289.423 3.649 0 50 CHAA c1ccc2oc(CN3CCC(C4CCNCC4)CC3)cc2c1 1235701943 OULUDGYNTQJJKR-UHFFFAOYSA-N 298.430 3.644 0 50 CHAA Cc1cccc(-c2nccn2CC2C(C)(C)C2(C)C)n1 1857700392 GZCOMXZKZRXGBR-UHFFFAOYSA-N 269.392 3.936 0 50 CHAA c1ccc2c(c1)SC[C@@H]2Nc1ncc2ccccc2n1 1875288464 FPRBKOJGAVLMAE-AWEZNQCLSA-N 279.368 3.889 0 50 CHAA Fc1cccc(CSCc2csc3cncn23)c1 2325855241 NXMGFHIJKBXUOP-UHFFFAOYSA-N 278.377 3.968 0 50 CHAA CC[C@@H](CO)N(C)Cc1cccc(-c2ccccc2C)c1 2325874995 CVJLFUKFGQBLID-SFHVURJKSA-N 283.415 3.865 0 50 CHAA COc1cc(OC)cc(C(=O)Nc2cccc(Cl)c2)c1 29931 NLIPFLQVQQSGQG-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA biogenic,in-vitro Cc1c(Cl)cccc1NC(=O)c1ccc(O)cc1 148029 FZFXXVMGGZWZTB-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccc(Cl)cc2)c1 291258 WJORTIGRXLLSST-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA COc1cc(OC)cc(-c2nc(-c3ccc(C)cc3)no2)c1 376075 LHWPFZZVIJDRIG-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA Cc1ccc(NC(=O)COc2ccc3ccccc3c2)nc1 441496 PBRZZRGNZJGPDM-UHFFFAOYSA-N 292.338 3.561 0 50 CHAA CCCCn1cnc2scc(-c3ccccc3)c2c1=O 1776871 FAJHIMXDCXAGIZ-UHFFFAOYSA-N 284.384 3.925 0 50 CHAA O=C(NCCSc1ccccc1)c1ccccc1Cl 2985779 NNWNQVMEKRJJMU-UHFFFAOYSA-N 291.803 3.862 0 50 CHAA Cc1ccc(C2=NN[C@H](c3ccc(F)cc3)S2)cc1 2987397 QQCAETURUKRIBN-HNNXBMFYSA-N 272.348 3.831 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1 4865982 LSBBVLFONRRQOJ-UHFFFAOYSA-N 280.799 3.925 0 50 CHAA Cc1noc(C)c1C(=O)Nc1cc(Cl)ccc1Cl 6152098 UPQBHMLOZIZAID-UHFFFAOYSA-N 285.130 3.851 0 50 CHAA S=C(CC1CCCCC1)N1CCC(c2cnc[nH]2)CC1 25726213 XIQHJEZLRXZRMB-UHFFFAOYSA-N 291.464 3.887 0 50 CHAA Cc1ccc2nc(CN[C@H](C)Cc3cccs3)[nH]c2c1C 67920152 VJDBMFQARLWHFS-GFCCVEGCSA-N 299.443 3.962 0 50 CHAA CCCc1cnc(-c2c(Cl)cccc2OC)nc1 67842163 ZUQKYZVGLBQMIE-UHFFFAOYSA-N 262.740 3.758 0 50 CHAA O=C(O)c1ccc(-c2ccc(Cl)c(F)c2)cc1 8729782 LJHSLDSPHPCRFA-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA C[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 25559615 RXLYGEIDLJOVMZ-ZWNOBZJWSA-N 270.357 3.638 0 50 CHAA Cc1ccc(C(=O)OCc2coc(C(C)(C)C)n2)c(C)c1 328589706 HESMEKFTMBFFDK-UHFFFAOYSA-N 287.359 3.946 0 50 CHAA CCCN(C)C(=O)c1cc2cc(Cl)cc(OC)c2o1 216252702 HNXDPBNWOQTBGU-UHFFFAOYSA-N 281.739 3.577 0 50 CHAA C[C@@H]1CCC2=C(C3(CC2)SCCS3)[C@]1(C)CO 45071862 JPHRWWSAJLYWHU-ZWNOBZJWSA-N 270.463 3.682 0 50 CHAA Cc1c(CN2CCC[C@@H](c3ncc[nH]3)C2)[nH]c2ccccc12 670473776 VCWUUOYXKVWLKF-CQSZACIVSA-N 294.402 3.579 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCCCCC[C@@H]21 1875262260 RLHGCTLTIWOPEN-YPMHNXCESA-N 293.798 3.922 0 50 CHAA Cc1ccccc1-c1cccc(CN[C@@H](C(=O)O)C(C)C)c1 170090841 CHBNWECUQHGANT-GOSISDBHSA-N 297.398 3.861 0 50 CHAA CN(CC1CCC1)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 170625329 AXSVQYZREKILFR-CKEIUWERSA-N 278.440 3.643 0 50 CHAA COc1ccc(CN2CCCCc3ccccc32)cc1O 211284075 JMTMSTMQLXWSHZ-UHFFFAOYSA-N 283.371 3.744 0 50 CHAA c1ccc([C@@H]2OCC[C@H]2Nc2ncnc3ccsc23)cc1 225442203 LQUCTSYWKDDHMN-OCCSQVGLSA-N 297.383 3.633 0 50 CHAA Cc1ccc(SCCNC(=O)/C=C/c2ccccc2)cc1 5101209 MGBNVXKBYIXZQN-FMIVXFBMSA-N 297.423 3.917 0 50 CHAA O=C(N[C@H]1C[C@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2 5068904 MZUGTGNKIFGRQO-LUJKNUAXSA-N 295.426 3.875 0 50 CHAA O=C1OC(c2ccc(F)cc2)=N/C1=C\C=C\c1ccccc1 13016220 JSJVEEYHHCXQCD-QSJINSDNSA-N 293.297 3.726 0 50 CHAA COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1C 8317607 IWFLOWRMJOCYEH-YRNVUSSQSA-N 281.355 3.964 0 50 CHAA CCOC(=O)c1c(Cl)cc(C(F)(F)F)nc1Cl 146929470 ONXAJTMZYKDUGI-UHFFFAOYSA-N 288.052 3.584 0 50 CHAA COc1ccc([C@H](O)c2nc3ccccc3n2C(C)C)cc1 52728 FHDVYOFCQYSTMR-KRWDZBQOSA-N 296.370 3.708 0 50 CHAA COc1ccc(NC(=O)CCC2CCCCC2)cc1 187144 MOIMULRUKFZGOE-UHFFFAOYSA-N 261.365 3.994 0 50 CHAA Cc1ccc(NC(=O)c2c(N)sc3c2CCCC3)cc1 432636 SGILTGZRNIXPNK-UHFFFAOYSA-N 286.400 3.770 0 50 CHAA Cc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1Cl 455304 FLRUKKFNCPZANW-UHFFFAOYSA-N 283.799 3.673 0 50 CHAA O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1 461617 HPPAPDPGFXUTLQ-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA COC(=O)c1ccccc1-c1ccc(SC)cc1 1257335 UHFLNXVMHREOOQ-UHFFFAOYSA-N 258.342 3.862 0 50 CHAA CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1 2685264 VAEVVOVFCIBMLC-UHFFFAOYSA-N 295.429 3.892 0 50 CHAA Fc1ccc(-c2cc(C(F)(F)F)n3nccc3n2)cc1 2752003 PHHFVMHNOJALDA-UHFFFAOYSA-N 281.212 3.554 0 50 CHAA Cc1ccc(OCCCCN2CCC(C)CC2)cc1 2957377 VPRXIONYWNSYLU-UHFFFAOYSA-N 261.409 3.886 0 50 CHAA Cc1ccccc1OCCOc1ccc(Cl)cc1C=O 2998032 WYWYDCRIQVXSOD-UHFFFAOYSA-N 290.746 3.919 0 50 CHAA CCCOc1ccc(C(=O)Nc2ccccc2OC)cc1 3002432 TVUJYVRNRDVEIW-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA CCc1ccccc1NC(=O)Nc1cccc(C)n1 6698886 QSONCDHCLOFQBD-UHFFFAOYSA-N 255.321 3.596 0 50 CHAA CCn1c(SC)nnc1-c1ccc(Cl)cc1Cl 6702337 RMLYRQBVTCNFMX-UHFFFAOYSA-N 288.203 3.994 0 50 CHAA Cc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1C 16311956 LFAATUHPTGDLGA-UHFFFAOYSA-N 297.383 3.869 0 50 CHAA CC(=O)Nc1ccc(CN2CCC[C@H]3CCCC[C@@H]32)cc1 23281224 VXAOILQJGGWAGN-AEFFLSMTSA-N 286.419 3.800 0 50 CHAA COc1ccc(CNC2CCCC2)cc1OC(C)C 32113237 REXHJZSRAZIHFA-UHFFFAOYSA-N 263.381 3.515 0 50 CHAA CCCCn1cnc2cc(Br)ccc21 40456651 JMTNSNPHDPUGKK-UHFFFAOYSA-N 253.143 3.599 0 50 CHAA in-vitro CCCCNc1cc(C(F)(F)F)cc(Cl)n1 43224373 VHKGUEUHXIHINB-UHFFFAOYSA-N 252.667 3.966 0 50 CHAA O=Cc1ccccc1-c1ccc(Cl)c(C(=O)O)c1 65349701 XPLXDQAOUPATME-UHFFFAOYSA-N 260.676 3.518 0 50 CHAA in-vitro COc1cc(-c2ccc(C(=O)O)c(Cl)c2)ccc1F 65351009 UFGMYLDVJQPRMM-UHFFFAOYSA-N 280.682 3.853 0 50 CHAA in-vitro Cc1cnc(C)c(-c2cccc([C@@H](C)N3CCCC3)c2)n1 65369863 UWRDNEAZPYIDJP-OAHLLOKOSA-N 281.403 3.917 0 50 CHAA CC(=O)[C@@H](Sc1ccc(C)cc1)C(=O)c1ccccc1 100839372 MXQZAHZNHPTZTJ-QGZVFWFLSA-N 284.380 3.928 0 50 CHAA CC[C@@H](C)c1cc(C(=O)N2CCC[C@@H]2C2CCCC2)on1 152024946 JTDCSXKRLMFPCK-IUODEOHRSA-N 290.407 3.983 0 50 CHAA Cc1cc([C@@H](N)C(C)(C)C)ccc1Br 162852719 BMTSNVTZZDHDAA-LLVKDONJSA-N 256.187 3.803 0 50 CHAA Cc1ccccc1C(=O)Nc1c[nH]nc1-c1ccccc1 178510640 ZLJJPOUDTABBTD-UHFFFAOYSA-N 277.327 3.637 0 50 CHAA C[C@@H](NCc1ccc(OC(C)(C)C)nc1)c1ccoc1 181344680 ONCJHKOEGFZLCJ-GFCCVEGCSA-N 274.364 3.703 0 50 CHAA C[C@H](O)C[C@@H]1CCCCN1Cc1csc(C(C)(C)C)n1 225728860 GUNBQHLWLFZASS-JSGCOSHPSA-N 296.480 3.566 0 50 CHAA CO[C@H](C)c1cccc(-c2cc(C)c(C(=O)O)c(C)n2)c1 534671677 OFZOBGBLPAJJDX-GFCCVEGCSA-N 285.343 3.771 0 50 CHAA Cc1ccccc1C1(NC(=O)c2cccn2C2CC2)CC1 584901565 KDRXOXXXDCQBDI-UHFFFAOYSA-N 280.371 3.551 0 50 CHAA Cc1cccc(OC2CN(Cc3ccc4[nH]ccc4c3)C2)c1 952980558 KFBQRVHBEWVUSF-UHFFFAOYSA-N 292.382 3.740 0 50 CHAA CCOc1cccc([C@@H](C)NCc2ccc(C)c(C)n2)c1 1615038212 MYGOVGKVMDVSDL-OAHLLOKOSA-N 284.403 3.948 0 50 CHAA Cn1c(N2CC[C@@H]3CCC[C@H]32)nc2cc(Cl)ccc21 2325826745 LJKVVQNZKBTODC-GXFFZTMASA-N 275.783 3.606 0 50 CHAA Cc1c(Cl)cccc1NC(=O)c1cccs1 37550 MNJJYXPBNGVMQZ-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA CCc1ccc(NC(=O)COc2cccc(C)c2C)cc1 122187 PJGRRQMKKIYRDH-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA CCc1ccccc1NC(=O)COc1ccccc1CC 131210 FVWGWYNMRUVYCU-UHFFFAOYSA-N 283.371 3.829 0 50 CHAA C[C@H](NC(=O)c1ccc(Br)o1)c1ccccc1 142082 BCNJDYPEKPMJHA-VIFPVBQESA-N 294.148 3.533 0 50 CHAA S=C(NCCc1ccc(Cl)cc1)Nc1ccccc1 258062 YHKTYYMRMNOMKL-UHFFFAOYSA-N 290.819 3.869 0 50 CHAA COc1cccc(NC(=O)Nc2ccccc2Cl)c1 396434 WGJTVQFITHARNO-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA O=C(Nc1ccc(F)cc1)C1[C@@H]2CCC=CCC[C@@H]12 451582 YXHKVKSCJUBPED-ZIAGYGMSSA-N 259.324 3.757 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 475918 ZIHCSSPPKOUGKT-RDTXWAMCSA-N 295.382 3.648 0 50 CHAA CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1N 484480 PCAPPQBCYILVTE-UHFFFAOYSA-N 279.336 3.702 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)cc1 619069 ZEPMGIOYRSAGCT-LLVKDONJSA-N 289.762 3.840 0 50 CHAA Cc1cc(C)c(C)c(OCCCCN2CCCC2)c1 2494080 ZARHSECKCRCLRN-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA Cc1cc(C)[n+](-c2ccc(Br)cc2)c(C)c1 2532622 XNMVGZRMYRRIRW-UHFFFAOYSA-N 277.185 3.651 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1C 2695280 KUGCLVZWDHWHNU-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA CCCOc1cccc(C(=O)Nc2ccc(OC)cc2)c1 2971370 WQNFFVYMCSSDOS-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA CCc1ccc(NC(=O)NCc2ccccc2OC)cc1 6726401 YURVEGJEMMMGAQ-UHFFFAOYSA-N 284.359 3.579 0 50 CHAA CCOc1ccc2nc(NC(=O)c3ccccc3)sc2c1 9111208 RXUWFOLMJIDNMT-UHFFFAOYSA-N 298.367 3.947 0 50 CHAA CCOc1cccc(NC(=O)c2ccc(C)cc2)c1 9816487 AEZGLAHISXOXRH-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA Cc1ccsc1CN(C)Cc1coc2ccccc2c1=O 65407480 CJJHNLSSLMLZAV-UHFFFAOYSA-N 299.395 3.795 0 50 CHAA Cc1cc(C)c(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c(C)c1 102990509 DUIWOWWTTVTZGJ-AJNGGQMLSA-N 269.388 3.842 0 50 CHAA c1ccc([C@H](Cc2nc(C3CC3)n[nH]2)c2ccco2)cc1 65385814 CRQWTQXXHZUSFL-AWEZNQCLSA-N 279.343 3.650 0 50 CHAA CC(=O)C(CCCCOc1ccc(Cl)cc1)C(C)=O 23115419 QNKYOVKXNCCBHK-UHFFFAOYSA-N 282.767 3.683 0 50 CHAA C[C@@H](c1cccs1)N(C)Cc1cnc(-c2ccco2)nc1 67697419 BLYUXKMVKVIKAX-LBPRGKRZSA-N 299.399 3.991 0 50 CHAA O[C@H](c1cccc(F)c1)c1cc(Br)ccc1F 68860806 WOMAJKXLVYKLBY-CYBMUJFWSA-N 299.114 3.809 0 50 CHAA c1cc2cc(CN3CCC4(CCOCC4)CC3)ccc2[nH]1 72157527 QHDJLIYMTKTPAQ-UHFFFAOYSA-N 284.403 3.561 0 50 CHAA N[C@H]1[C@H]2CC[C@@H]1CN(Cc1ccc(-c3ccccc3)s1)C2 426693646 DRJKYYXMRKSPKX-JLVBRIDZSA-N 298.455 3.584 0 50 CHAA CCOc1cccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)c1 426661412 XRSDWKNBQOZVRH-UHFFFAOYSA-N 298.386 3.707 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@H]32)c1 230153934 JGHLKYZOSXUQGC-BRWVUGGUSA-N 283.371 3.820 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1c[nH]nc1-c1ccccc1 96141318 AZUGMEJENNQXOT-OAHLLOKOSA-N 295.386 3.648 0 50 CHAA CCNC(=O)N(C1CCCCC1)C1CCCCC1 71772774 RQUZLDRQCJYEHF-UHFFFAOYSA-N 252.402 3.683 0 50 CHAA CN(C(=O)OC(C)(C)C)C1CCN(CCC(C)(C)C)CC1 171829246 YLNRSLKPXMMTIK-UHFFFAOYSA-N 298.471 3.754 0 50 CHAA C=CC(=O)NC(C)(C)Cc1ccc(Cl)cc1Cl 1120552462 BULKWXQVVPAVGQ-UHFFFAOYSA-N 272.175 3.617 0 50 CHAA O=C1CS[C@H](c2ccc(F)cc2)N1Cc1ccccc1 5186777 ZLVRFIXEINUVHY-MRXNPFEDSA-N 287.359 3.600 0 50 CHAA O=C(Cc1ccc2ccccc2n1)C(F)(F)C(F)(F)F 13208241 GSXLBGIFFGMBPK-UHFFFAOYSA-N 289.203 3.544 0 50 CHAA O=C(CCc1ccccc1)C[C@@H](O)CCc1ccccc1 15121930 CCNKTMMNRPJQHV-SFHVURJKSA-N 282.383 3.572 0 50 CHAA biogenic,in-vitro Cc1ccc(-c2nc3c([nH]2)c(C)nn3[C@H](C)C2CC2)o1 19113435 SZXUKIGAXBRJTN-SNVBAGLBSA-N 270.336 3.607 0 50 CHAA CC(C)Cc1ccc(-c2nccn2[C@H]2CCCNC2)cc1 1857701786 WBGJDDBVZHUHAX-KRWDZBQOSA-N 283.419 3.673 0 50 CHAA CC(C)(Oc1ccc(Oc2ccccc2)cc1)C(=O)O 11860626 HQDKONPXUALJIN-UHFFFAOYSA-N 272.300 3.721 0 50 CHAA CN(Cc1ccccc1Cl)C[C@@H](O)c1ccccc1 23280275 VEUVRHMVUVVBFC-MRXNPFEDSA-N 275.779 3.505 0 50 CHAA O=C(Nc1ccc2cnccc2c1)c1ncsc1C1CC1 2325855288 QRLSHCKPUHVZJW-UHFFFAOYSA-N 295.367 3.821 0 50 CHAA Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N 93430 OBKZEVMWVGYNFV-UHFFFAOYSA-N 280.375 3.545 0 50 CHAA C[C@H]1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 279998 XGRCNMHFPNLYAF-LSDHHAIUSA-N 276.399 3.526 0 50 CHAA Cc1cc(C(F)(F)Cl)n2nc(-c3ccccc3)cc2n1 316152 GFODWEUKUPZSPA-UHFFFAOYSA-N 293.704 3.993 0 50 CHAA CC1=C(C)C[C@H]2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)[C@H]2C1 391319 XGVLKZBDQXJEBB-FPCVCCKLSA-N 272.388 3.863 0 50 CHAA COC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1 396615 QMIPQTULPOPEBX-UHFFFAOYSA-N 273.159 3.978 0 50 CHAA O=C(CCSc1ccc(Cl)cc1)NC1CCCC1 443719 BDVKPFQCAPFXRP-UHFFFAOYSA-N 283.824 3.881 0 50 CHAA COc1ccc(CN[C@@H](C)c2ccccc2)cc1OC 570990 UPMJXBLRDCBHGF-ZDUSSCGKSA-N 271.360 3.555 0 50 CHAA O=Cc1c[nH]c2ccc(OCc3ccccc3)cc12 1696613 DJGNUBADRQIDNQ-UHFFFAOYSA-N 251.285 3.559 0 50 CHAA in-vitro c1cnc(SCCOc2cccc3ccccc23)nc1 2825169 FZRICGVLOQVALD-UHFFFAOYSA-N 282.368 3.801 0 50 CHAA CC[C@H](C)NCCOc1cc(C)c(Cl)c(C)c1 2825436 GTIOHYPLRXLKGW-LBPRGKRZSA-N 255.789 3.724 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1N 3874045 SOXAGEOHPCXXIO-DVOMOZLQSA-N 275.392 3.886 0 50 CHAA biogenic,world CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccco1 4698003 MPRBBKGQIPUAQV-UHFFFAOYSA-N 273.376 3.568 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@H]2c2ccccn2)C1(C)C 248191427 LJBYGTTVEVMYBP-HYVNUMGLSA-N 298.430 3.984 0 50 CHAA C[C@H](NC(=O)C1(C)CCCCC1)[C@H]1C[C@H]2CC[C@H]1C2 101512808 ZEDXCBOWIYGFBY-ZQDZILKHSA-N 263.425 3.898 0 50 CHAA CN(C)Cc1ccc(Oc2nccc3occc23)cc1 67726228 JGBBCFUUXOGFPY-UHFFFAOYSA-N 268.316 3.682 0 50 CHAA Cc1ccc(-c2cc(C(F)(F)F)n3nccc3n2)s1 6504086 KXROVMGRRKEGPA-UHFFFAOYSA-N 283.278 3.785 0 50 CHAA N[C@@H]1CCC[C@H](c2nc(C3(c4ccccc4)CCC3)no2)C1 316463529 UUEGWXJTCBVOPN-DZGCQCFKSA-N 297.402 3.525 0 50 CHAA CC[C@@H](C)c1ccc(OCCCCN2CCOCC2)cc1 20118064 DPYHNEPEJIWDCT-MRXNPFEDSA-N 291.435 3.691 0 50 CHAA C[C@H](Nc1cccc2c1OCCO2)c1c(F)cccc1F 129023600 PBGPKQGCEMKKAL-JTQLQIEISA-N 291.297 3.909 0 50 CHAA CCOC(=O)[C@H](CC)c1ccc(Br)cc1 79230816 KHXAGVUSSBZVJS-LLVKDONJSA-N 271.154 3.506 0 50 CHAA Cc1cc(C[S@@](=O)CC[C@@H]2C[C@@H](C)C[C@@H](C)C2)on1 242263277 XXPKOAYKPJCIEH-FFGPMFLQSA-N 283.437 3.694 0 50 CHAA Cc1c(-c2cccc3cnccc23)cnn1C(F)F 426530361 DPZIVITTXCVBBH-UHFFFAOYSA-N 259.259 3.802 0 50 CHAA CCCc1nc(C(=O)N2CCC[C@@H]2c2ccco2)cs1 91793269 WMJUHCJPWFMJOD-GFCCVEGCSA-N 290.388 3.666 0 50 CHAA Nc1ccc(SC(F)(F)F)cc1Br 94986256 XJRHLCMFCOVGCH-UHFFFAOYSA-N 272.089 3.643 0 50 CHAA CC(C)[C@H](C(=O)Nc1cccc2cccnc12)n1cccc1 263587263 DYVOEZLEYSELKK-QGZVFWFLSA-N 293.370 3.872 0 50 CHAA CCOC(=O)c1ccc(-n2c(C)nc3ccccc32)cc1 145682171 IMYKUOLGZAVHFY-UHFFFAOYSA-N 280.327 3.511 0 50 CHAA C=CC(=O)N(Cc1ccnc2[nH]ccc12)CC(C)(C)CC 1875382211 UYEMXFZMLUYLLE-UHFFFAOYSA-N 285.391 3.514 0 50 CHAA CCCCN(C)C(=O)Cc1ccc2c(c1)CCC(C)(C)O2 952962532 CCPXGLXPTIBARP-UHFFFAOYSA-N 289.419 3.591 0 50 CHAA c1ccc(-c2ccc3n[nH]cc3c2)c(OC[C@@H]2CCOC2)c1 630486524 MPONGKPICFWDIQ-CYBMUJFWSA-N 294.354 3.645 0 50 CHAA CC(C)c1noc([C@H]2CC(C)(C)Oc3ccccc32)n1 566551100 YVKMVBRQKRIDJQ-LBPRGKRZSA-N 272.348 3.886 0 50 CHAA C[C@@H](N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21)c1cc2cnccc2o1 668666820 MYLYLUCODAVOKL-RPHRBWSJSA-N 268.360 3.523 0 50 CHAA O=C(C1CC1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 12073824 JOUIGRDBALBDGJ-ZDUSSCGKSA-N 293.357 3.546 0 50 CHAA c1ccc(-c2ccc(N3CCc4ccccc4C3)nn2)cc1 12391151 VYYMQXQOQHPMIZ-UHFFFAOYSA-N 287.366 3.706 0 50 CHAA CCCc1ccc(C(=O)Nc2ccccc2OC)cc1 13326056 LKPJXCYGANZIRP-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCC4 95224 JPZQMSPKAGQYPC-UHFFFAOYSA-N 254.285 3.645 0 50 CHAA biogenic Cc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)cc1 499689 ADKYMHQFXZVDKW-UHFFFAOYSA-N 266.296 3.986 0 50 CHAA Cc1cc(N2C[C@H](C)O[C@H](C)C2)nc2cc(Cl)ccc12 23634045 UFTLNSZNMDEGGD-TXEJJXNPSA-N 290.794 3.810 0 50 CHAA Cc1nc(CC(C)C)sc1NC(=O)OC(C)(C)C 2325874653 VXLPPEWXJMWNID-UHFFFAOYSA-N 270.398 3.997 0 50 CHAA CC(C)=CCC/C(C)=C/CNCCC1(O)CCCC1 32511635 ALJOELGRVXTGSR-CXUHLZMHSA-N 265.441 3.964 0 50 CHAA CC[C@H](CNC(=O)c1ccccc1)c1ccc(F)cc1 227154718 IIZISMTUSFFPMG-CYBMUJFWSA-N 271.335 3.749 0 50 CHAA CN(C)c1ccc(-c2cccc(Cl)c2Cl)nn1 97600968 BYCCWPCKUPBUCL-UHFFFAOYSA-N 268.147 3.516 0 50 CHAA COc1cc(NC(=O)C[C@@H](C)c2ccccc2)ccc1O 438129289 RCNHOCPBBVPNOI-GFCCVEGCSA-N 285.343 3.533 0 50 CHAA O=C(NCCC[C@H]1CCOC1)Nc1cccc2ccccc12 96150965 VPPVEEYRUREMAO-AWEZNQCLSA-N 298.386 3.778 0 50 CHAA O=[S@@](Cc1ncc(Cl)cc1Cl)c1cccs1 163673403 YXNLVUNEUGQWKE-MRXNPFEDSA-N 292.212 3.758 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@H]3[C@@H]45 247868283 BYMOLZMTZMIORZ-VKCHCZRYSA-N 292.378 3.727 0 50 CHAA C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 257345892 MGZZPWXYQSLHGQ-UYKRBRGISA-N 292.463 3.751 0 50 CHAA Cc1ccc(CC2(NC(=O)CCC(F)(F)F)CC2)cc1 534670018 BIGYIZOQSVTPRN-UHFFFAOYSA-N 285.309 3.529 0 50 CHAA C[C@H](c1ccc(-c2cncc(C(=O)O)c2)cc1)N1CCCC1 534646708 FBFMUJNPCZHMCF-CYBMUJFWSA-N 296.370 3.604 0 50 CHAA Cc1ccc(-c2cccc(CN3CCc4n[nH]cc4C3)c2)o1 670459195 KFBXMNKVYWPZOR-UHFFFAOYSA-N 293.370 3.536 0 50 CHAA C[C@H](CNC(=N)Nc1ccccc1)c1ccc(F)c(F)c1 1875260638 JDJABCIPVGAVEK-LLVKDONJSA-N 289.329 3.705 0 50 CHAA Cc1ccc(CN(C)C(=O)Nc2ccccc2)cc1 18173221 IPKOENPMRBRJIT-UHFFFAOYSA-N 254.333 3.659 0 50 CHAA c1ccc2c(c1)CC[C@H]2c1ccc(N2CCOCC2)cc1 1772712424 MKTNAPNQUPENAS-IBGZPJMESA-N 279.383 3.601 0 50 CHAA Cc1cccc(C)c1NC(=O)c1ccc2nnsc2c1 11690439 KKSLUYJOXZCEJP-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA CCOC(=O)[C@@H](C)Sc1cc(C)c2ccccc2n1 11907503 MEVUYLLILBWWHK-LLVKDONJSA-N 275.373 3.587 0 50 CHAA Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)no1 13140928 UDSQGUWBUFJKKZ-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA C/C(=C\c1ccccc1)CN1CCC[C@@H](N2CCCC2)C1 19227023 FIYRPYAROMYNMQ-DQSGYLJSSA-N 284.447 3.650 0 50 CHAA Cc1ccccc1CN1CCN([C@H]2CCC[C@H](C)C2)CC1 19789331 JJINYRCDIFJXFF-LPHOPBHVSA-N 286.463 3.691 0 50 CHAA O=C(NC1CCCCC1)c1ccc2ccccc2c1 455308 RANVUHGLWHKOKD-UHFFFAOYSA-N 253.345 3.902 0 50 CHAA Cc1sc(C2CCNCC2)nc1-c1cccc(F)c1 166724764 WQPNCAALGSVEKC-UHFFFAOYSA-N 276.380 3.725 0 50 CHAA Cc1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1 59471 WNUOSDMLWUGJLZ-MRXNPFEDSA-N 269.369 3.774 0 50 CHAA Cc1cc(F)ccc1-c1ccc(Cn2cc(CO)cn2)cc1 2325823148 HBJGQVDDUQSCTK-UHFFFAOYSA-N 296.345 3.538 0 50 CHAA CC[C@@H](C(=O)Nc1cccc(O)c1)c1ccccc1 363538 WVNXUROEIZBVCN-OAHLLOKOSA-N 255.317 3.525 0 50 CHAA CC[C@@H](NC(=O)c1ccccc1)c1ccc(C)cc1 371463 TVPRBBRYMQHNDV-MRXNPFEDSA-N 253.345 3.876 0 50 CHAA COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 372410 PHXUNYFRKSYNRN-UHFFFAOYSA-N 267.284 3.590 0 50 CHAA Cc1ccc(C)c(/C=C2\N=C(c3cccs3)OC2=O)c1 445703 YKIUXUZQAZOMIV-LCYFTJDESA-N 283.352 3.709 0 50 CHAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccccc2)cc1 454122 XGPBNHMQXCKPFA-UHFFFAOYSA-N 298.411 3.937 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(Cl)cc2F)cc1 460638 KTIJREJZCYCQDO-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA Cc1cc(F)c(F)c(C(=O)NC2CCCCC2)c1Cl 1117017 MTVXKOBTLGBVRG-UHFFFAOYSA-N 287.737 3.989 0 50 CHAA O=C(N1CCCC1)C(Cl)(c1ccccc1)c1ccccc1 1457149 OIVSRMRAHFIFIF-UHFFFAOYSA-N 299.801 3.791 0 50 CHAA CC(C)OC[C@@H](O)Cn1c2ccccc2c2ccccc21 2205144 DXCNXVNTVMLLRF-AWEZNQCLSA-N 283.371 3.580 0 50 CHAA COc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccco1)N2 3999771 ZAYPLRCYKMEKKL-IUIKQTSFSA-N 271.316 3.533 0 50 CHAA biogenic Cc1ccc(NC(=O)Nc2ncccc2C)c(C)c1 6714203 JHPHWYMWIZHCCO-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA CN(C(=O)c1ccc(CN2CCCC2)cc1)c1ccccc1 10287119 ZWMVGFMLEDOQBC-UHFFFAOYSA-N 294.398 3.559 0 50 CHAA Fc1ccc(-c2ccnc3nc4ccccc4n23)cc1 12653522 WSLZGIZESGNOIC-UHFFFAOYSA-N 263.275 3.689 0 50 CHAA C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccnc1 13708350 KJJWJJPDQWHSKM-ZDUSSCGKSA-N 292.338 3.641 0 50 CHAA CC(C)(C)OC(=O)NCc1cc(Br)cs1 30677716 QWJRQWPEJVQCHU-UHFFFAOYSA-N 292.198 3.535 0 50 CHAA Cc1cccc(-n2cnnc2Cc2c[nH]c3ccccc23)c1 67833387 OFCAOYJCOPRBBP-UHFFFAOYSA-N 288.354 3.648 0 50 CHAA CCCSc1ccccc1-n1ccnc1-c1ncc[nH]1 72479988 XGJJCEURKYZICH-UHFFFAOYSA-N 284.388 3.765 0 50 CHAA C[C@@H](NC(=O)Cc1cccnc1)c1ccc2ccccc2c1 171916956 CHNAYVFDYAODDE-CQSZACIVSA-N 290.366 3.655 0 50 CHAA Cc1cccc(O[C@@H](C)c2nc(C3CC3)no2)c1F 180696841 WBIFVGUDCPFKOW-VIFPVBQESA-N 262.284 3.535 0 50 CHAA CC[C@@H](O)CCNCc1ccc(-c2cccc(F)c2C)o1 225477664 LRGUXUCOHWGOIH-CYBMUJFWSA-N 291.366 3.645 0 50 CHAA Fc1ccc(C(F)(F)F)c(F)c1Br 263624350 POKCXYBEECQWEG-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA CCc1cnc(CNC(=O)Nc2cccc(C(C)C)c2)o1 274743855 WCUHODSMEPATKG-UHFFFAOYSA-N 287.363 3.682 0 50 CHAA C[C@H](SC1CCOCC1)c1nccn1-c1ccccc1 286438608 HURWXMUYBDECGM-ZDUSSCGKSA-N 288.416 3.846 0 50 CHAA CCc1ccc([C@H](C)C(=O)Nc2nccnc2C2CC2)cc1 906418460 PZKKLDLMJBYHFK-LBPRGKRZSA-N 295.386 3.659 0 50 CHAA CCN(Cc1cccc(-c2ccco2)c1)[C@@H](C)CCO 952968035 NRCWVAMDIRXQJR-AWEZNQCLSA-N 273.376 3.539 0 50 CHAA CSc1ccc(NC=C2C(=O)Nc3ccccc32)cc1 2049298459 NMBCFXFHGIACRN-UHFFFAOYSA-N 282.368 3.814 0 50 CHAA Cc1scc(C(=O)N=c2cc(CC(C)(C)C)o[nH]2)c1C 2325840732 NLONIXCSXYMHDC-UHFFFAOYSA-N 292.404 3.616 0 50 CHAA Cc1noc(C)c1CN1CC[C@@H](c2ccccc2)CCC1=O 2356140102 UIMDUHOTFHMGQX-INIZCTEOSA-N 298.386 3.588 0 50 CHAA COc1ccc(NC(=O)O[C@H]2CCCC[C@@H]2C)cc1 395459 BSFIHCAFSSGHAC-FZMZJTMJSA-N 263.337 3.822 0 50 CHAA COc1ccc(-c2cc(-c3ccc(OC)cc3)ncn2)cc1 397649 JMJBXGKGOYAYNI-UHFFFAOYSA-N 292.338 3.828 0 50 CHAA C[C@@H](CC(=O)NCCc1cccc(F)c1)c1ccccc1 405555 VOACFHVCTRYKCB-AWEZNQCLSA-N 285.362 3.678 0 50 CHAA Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccccc2F)c1 463158 UZKPTSUPKHORQX-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA CCOc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 476038 BQCZYGSHJXLCRQ-CABCVRRESA-N 281.355 3.828 0 50 CHAA CCOc1ccccc1NC(=S)N1CCCCCC1 611646 HUQLWAMWGBOBTJ-UHFFFAOYSA-N 278.421 3.658 0 50 CHAA Nc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1 615925 BGWFWPJTKQBCMS-UHFFFAOYSA-N 294.398 3.511 0 50 CHAA CCCc1nnc(NC(=O)C[C@H](C)c2ccccc2)s1 815601 DBWDAXKDUKQWIF-NSHDSACASA-N 289.404 3.623 0 50 CHAA C[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1 858651 YSBCKICBTLEEBX-GFCCVEGCSA-N 273.763 3.701 0 50 CHAA Cc1ccc(C(C)(C)C)c(OCCOCCNC(C)C)c1 3001017 LQYMXRSUYDFISA-UHFFFAOYSA-N 293.451 3.686 0 50 CHAA COc1ccccc1NC(=O)c1ccc(OC(C)C)cc1 3481816 UOBYCONEEIOHKK-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA Cc1ccc(F)c(NC(=O)c2ccc(Br)o2)c1 6746349 JNNZWZDWBZNVTQ-UHFFFAOYSA-N 298.111 3.742 0 50 CHAA CCc1noc(C)c1C(=O)Nc1cccc(C(F)(F)F)c1 13325911 BPRLENDSFLCQBN-UHFFFAOYSA-N 298.264 3.817 0 50 CHAA Cc1cccc(CS(=O)(=O)NC2CCCCCCC2)c1 16577194 SWMFNWJQPYSVIF-UHFFFAOYSA-N 295.448 3.527 0 50 CHAA O=Cc1cccc(OC(=O)CCC2CCCCC2)c1 31976009 DYIMMEQOASVVKD-UHFFFAOYSA-N 260.333 3.765 0 50 CHAA CC[C@H](CN1CCN(C(C)C)[C@H](C)C1)c1ccccc1 43125092 IXGWCVFXOJNZBA-IAGOWNOFSA-N 274.452 3.595 0 50 CHAA CN1CCC[C@H](CC(O)(c2ccccc2)c2ccccc2)C1 96028091 DFENTWYMBKAKAX-QGZVFWFLSA-N 295.426 3.654 0 50 CHAA CCC(=O)NCc1ccccc1-c1ccc(OC)c(F)c1 96162960 LUPOZGQBUDTEJF-UHFFFAOYSA-N 287.334 3.528 0 50 CHAA Cc1cccc(NC(=O)OC[C@@H]2C[C@H]3C=C[C@H]2C3)c1 101020548 QTRXSYUOGXUBRH-IHRRRGAJSA-N 257.333 3.756 0 50 CHAA Cc1cc(C)cc(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 101701799 VPKFJWHZOJMBQE-DDHJSBNISA-N 255.361 3.534 0 50 CHAA O=C(O)c1ccc(C(F)(F)F)c(OCc2ccccc2)c1 114703917 ZCSLOOFJVWUBNH-UHFFFAOYSA-N 296.244 3.983 0 50 CHAA Cc1nc(CC(C)C)c(NC(=O)C2CC=CC2)s1 127346470 XIMJBZCQBBQIGQ-UHFFFAOYSA-N 264.394 3.555 0 50 CHAA C[C@]1(Cc2ccccc2)CCCN1C(=O)Nc1ccncc1 184208287 KENFKTUFMRLPEY-GOSISDBHSA-N 295.386 3.711 0 50 CHAA CC[C@H]1CC(=O)c2ccccc2N1C(=O)OC(C)(C)C 238288995 DIJCRCUSKIIGOD-NSHDSACASA-N 275.348 3.793 0 50 CHAA O=C(Nc1cccnc1)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1 252458481 KWOJUBGEMIQKQS-MELADBBJSA-N 273.380 3.562 0 50 CHAA Cc1nn(-c2ccccc2F)cc1CNC1CC2(CCC2)C1 655799645 LEMRPARULNFLTE-UHFFFAOYSA-N 299.393 3.742 0 50 CHAA C[C@@H](c1cccs1)N(C)CCOCc1ccccc1 678348680 FAHDNUAIEYQBEV-AWEZNQCLSA-N 275.417 3.958 0 50 CHAA Cc1ccc(CN(CCCO)Cc2ccc(Cl)o2)cc1 952989365 RJMAYQITDPJONK-UHFFFAOYSA-N 293.794 3.626 0 50 CHAA Cc1cc([C@@H]2CCN(c3ccnc4cnccc34)C2)cs1 2325703745 ZPGKSECCTFDRCC-CYBMUJFWSA-N 295.411 3.994 0 50 CHAA CC[C@@H](C(=O)NCc1ccccc1OC)c1ccccc1 30555 IZPZDUUHDLGOTM-MRXNPFEDSA-N 283.371 3.505 0 50 CHAA biogenic CCC(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 123391 CJSWPAIDRBIZQZ-UHFFFAOYSA-N 294.306 3.775 0 50 CHAA biogenic Cc1ccc(C)c(NC(=O)CCN2CCCCCC2)c1 176310 CIXVXDGXKMAGHG-UHFFFAOYSA-N 274.408 3.508 0 50 CHAA CN1C(=O)N[C@H](c2ccccc2)c2cc(Cl)ccc21 228189 RUWFNDLURNRNAE-CQSZACIVSA-N 272.735 3.589 0 50 CHAA CC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 255132 NWFKXMLGGDZZCO-UHFFFAOYSA-N 289.338 3.696 0 50 CHAA COc1ccc(C(=O)O)cc1COc1cc(C)ccc1C 373446 YFAQWQLZXITRAL-UHFFFAOYSA-N 286.327 3.589 0 50 CHAA Cc1cc2ncn(C(=O)c3cccc(Cl)c3)c2cc1C 442674 NNNKOSQBPUMYBA-UHFFFAOYSA-N 284.746 3.995 0 50 CHAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 616238 XNQUMDOBRJJVEL-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA FC(F)(F)c1cccc(NC(=S)Nc2cccnc2)c1 621379 ZASLWZAMGGRLAW-UHFFFAOYSA-N 297.305 3.909 0 50 CHAA Cc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)n1 860283 YZCRMFUXTZDHKS-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA O=C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1081224 LISLXJGPJUAEHU-UHFFFAOYSA-N 286.171 3.741 0 50 CHAA O=C(Nc1ccccc1Cl)OCCOc1ccccc1 1738727 HTASNSRTBOLOJQ-UHFFFAOYSA-N 291.734 3.968 0 50 CHAA O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1F 1868121 IHOPMLAIWKZSOT-UHFFFAOYSA-N 290.294 3.827 0 50 CHAA S=C(NCc1cccs1)Nc1cccc(Cl)c1 2497538 HUQUGVIUYLNXEX-UHFFFAOYSA-N 282.821 3.888 0 50 CHAA O=Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1 2527586 ZNQSRAQPCKCNST-UHFFFAOYSA-N 252.100 3.868 0 50 CHAA Oc1cncc(Nc2ccc(-c3cccc(F)c3F)cn2)c1 2356152841 CMTWGYGXVGUZGA-UHFFFAOYSA-N 299.280 3.871 0 50 CHAA O=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1 3331453 JDECVXZEQNKTCE-UHFFFAOYSA-N 286.400 3.950 0 50 CHAA Clc1cccc(Cl)c1CNCc1ccncc1 4413570 JQEZFNKBLSSTOS-UHFFFAOYSA-N 267.159 3.678 0 50 CHAA COc1ccc(CN[C@H]2CCCc3ccccc32)c(OC)c1 4891727 STSLPNQNBVMGPK-SFHVURJKSA-N 297.398 3.871 0 50 CHAA CCc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2 6732000 VTODANQKUZBOOV-UHFFFAOYSA-N 284.315 3.622 0 50 CHAA CCC[C@H](C)NC(=O)c1ccc(CN2CCCCC2)cc1 10363777 KMSROQSCVAVPLF-HNNXBMFYSA-N 288.435 3.591 0 50 CHAA O=c1cc(-c2ccc(Cl)cc2)[nH]c2ccccc12 8615531 XPVZKRRTCHLFRZ-UHFFFAOYSA-N 255.704 3.849 0 50 CHAA CC(C)CC[C@H](C)N1CCC(n2cc(C3CC3)nn2)CC1 55131496 HXMCHFOELFLEQA-AWEZNQCLSA-N 290.455 3.617 0 50 CHAA Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1occc1C 65371526 OSVOBBJLKRTYJA-UHFFFAOYSA-N 297.310 3.564 0 50 CHAA COc1cc(-c2ccccc2Cl)ccc1NC(C)=O 67909337 VMEJILARWMJSNS-UHFFFAOYSA-N 275.735 3.974 0 50 CHAA CC(=O)c1oc2ccccc2c1NC(=O)CCC(F)(F)F 154055681 JVZZGCQEQDJZDO-UHFFFAOYSA-N 299.248 3.916 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(F)c(F)c1 71281554 CVTPXXZFSUSQEQ-SNVBAGLBSA-N 291.301 3.866 0 50 CHAA O=C(NCCc1ccccn1)Nc1cccc2ccsc12 337316143 DDXNLOGHWKBGTH-UHFFFAOYSA-N 297.383 3.661 0 50 CHAA O=C1C[C@H](c2cccs2)c2cnn(C3CCCC3)c2N1 72117598 FFHRNJHWXQAZGM-NSHDSACASA-N 287.388 3.534 0 50 CHAA OC(c1ccccc1)(c1ccccc1)[C@H]1Cc2ncccc21 45027738 WNGCCYFMNWPPDF-SFHVURJKSA-N 287.362 3.657 0 50 CHAA Cc1nc(O)c(Cl)c(-c2ccc(C)c3ncccc23)n1 426658406 OMNZVBNIJHNULK-UHFFFAOYSA-N 285.734 3.668 0 50 CHAA CC[C@@](C)(CCNc1ncccn1)c1ccccc1OC 91665356 HOCBHTDDVKWZAQ-KRWDZBQOSA-N 285.391 3.655 0 50 CHAA CCc1c[nH]c2ncc(-c3cncc([C@@H]4CCCN4)c3)cc12 1875394066 TWNUYYMJQQYUBD-KRWDZBQOSA-N 292.386 3.612 0 50 CHAA CCN1CCCC[C@@H]1CNCc1ccc2cc(O)ccc2c1 952963041 FEKDARJRBLGYMF-GOSISDBHSA-N 298.430 3.509 0 50 CHAA CC(C)(C)OC(=O)Nc1nccc(Cl)c1Cl 39961274 GOYRULDGADITLD-UHFFFAOYSA-N 263.124 3.735 0 50 CHAA in-vitro c1ccc(-c2ncc(CSC3CCOCC3)o2)cc1 585138032 IYUOOPLEJJVRBS-UHFFFAOYSA-N 275.373 3.754 0 50 CHAA Cc1c(F)cccc1-c1ccc(CNC[C@H]2CCCO2)o1 225392289 PRCFDFCWQACROC-CYBMUJFWSA-N 289.350 3.663 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC 293064 IWUMYYACIJWYBI-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA Cc1ccc(-c2ncncc2Br)cc1C 15021219 TYVXESWZRHOVSY-UHFFFAOYSA-N 263.138 3.523 0 50 CHAA in-vitro O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cccc(Cl)c1 250112401 JSTMSRZLHGFHHD-CFVMTHIKSA-N 293.794 3.558 0 50 CHAA CCOc1ccc(CNCc2cccs2)cc1OCC 5019268 MGPSVJSDKYCWOV-UHFFFAOYSA-N 291.416 3.835 0 50 CHAA O=C(CC1CC1)N1CCC[C@H](CCc2ccccc2F)C1 11957217 JAZYEEBRCKTFRT-OAHLLOKOSA-N 289.394 3.797 0 50 CHAA Cc1c([C@H](C)NC2CCC2)cnn1-c1cccc(F)c1 14948250 GAPVYXCDLXNZRV-NSHDSACASA-N 273.355 3.523 0 50 CHAA Cc1cc2nc(CN(C)Cc3ncccc3C)[nH]c2cc1C 19745330 ZWAWCXZHUNBPFW-UHFFFAOYSA-N 294.402 3.515 0 50 CHAA COc1nc2ccccc2cc1-c1cnn2ccccc12 1875248165 AJFIVWMISJCNHH-UHFFFAOYSA-N 275.311 3.558 0 50 CHAA CN1CCC2(CC1)O[C@@H]1CCCC[C@H]1c1sccc12 8782740 JVVJQXXUHSTANP-TZMCWYRMSA-N 277.433 3.725 0 50 CHAA Clc1ccccc1N1CCN(Cc2cccs2)CC1 22779473 XKJCYPAWMASKGX-UHFFFAOYSA-N 292.835 3.724 0 50 CHAA CCO[C@@H](C)c1ccc(-c2ccncc2OC)cc1 2100556531 FBTCVPOTIOTXCF-LBPRGKRZSA-N 257.333 3.855 0 50 CHAA C[C@@H]1CC[C@](CO)(NCc2cccc(CC3CCC3)c2)C1 2325842198 RCCNBYGUVPVABC-BEFAXECRSA-N 287.447 3.670 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(OC)cc1OC 29903 GNXYBJHALYAYKI-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA COc1ccc(C(=O)Oc2c(C)cccc2C)cc1 129581 XPCHJCRCGXQEFA-UHFFFAOYSA-N 256.301 3.531 0 50 CHAA O=C(Nc1ccc(Br)cc1)C1CCCCC1 362842 JENRJNSQQXLAFZ-UHFFFAOYSA-N 282.181 3.968 0 50 CHAA C[C@H]1c2ccccc2-c2cc(C(=O)N(C)C)ccc21 391482 PUWXQEUHFMDYTN-NSHDSACASA-N 251.329 3.521 0 50 CHAA Cc1cc(C(=O)Nc2ccc(F)cc2)c2ccccc2n1 411546 QDXLLLGGPOGUBS-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA BrC1(Br)[C@@H]2C=CCCCC[C@H]21 1618064 SNDYDXJCUVOMRX-HTQZYQBOSA-N 280.003 3.849 0 50 CHAA O[C@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 2167135 XYMORTGEMACCDO-ZDUSSCGKSA-N 270.225 3.926 0 50 CHAA Cc1n[nH]c(C)c1CCCCOc1ccccc1F 2484811 FBYTVXTWDMDMHP-UHFFFAOYSA-N 262.328 3.567 0 50 CHAA Cc1ccccc1OCc1nc(-c2cccs2)no1 4384769 QTRWEQPEABOZTF-UHFFFAOYSA-N 272.329 3.686 0 50 CHAA CCOc1ccccc1C(=O)Nc1cc(F)cc(F)c1 4740667 APDMRBTVYOZGFY-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA Cc1cccc(-c2nc(CNC(=O)c3ccco3)cs2)c1 6698422 DYMHJESDFLGZMO-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)NCc2cccnc2)cc1 6700091 FOSNZXYRYCRBHH-ZDUSSCGKSA-N 283.375 3.917 0 50 CHAA Cc1ccc(C2=CN3c4ccccc4S[C@H]3N2)cc1 101035865 YYBQKLKYRUONPU-INIZCTEOSA-N 266.369 3.793 0 50 CHAA Cc1ccc(Cl)c(C)c1I 66318849 OLMTTYISFNUZPK-UHFFFAOYSA-N 266.509 3.561 0 50 CHAA C[C@@H]1C[C@@H]1c1ccc(CNc2ccc3c(c2)CCC(=O)N3)o1 122579737 FANOTAWSSKORAT-ABAIWWIYSA-N 296.370 3.900 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)NC1CCCCCC1 476744 SWCAEKBTOUEWHI-INIZCTEOSA-N 275.392 3.683 0 50 CHAA Fc1ccc([C@@H]2CCCN2Cc2ccc3nonc3c2)cc1 72152898 FJUVCTHEXWDPGE-KRWDZBQOSA-N 297.333 3.699 0 50 CHAA Cc1ccc(F)c(CN2CC(c3ccccn3)C2)c1Cl 72158543 OAKRQXOLPJCOAC-UHFFFAOYSA-N 290.769 3.782 0 50 CHAA Cc1cc([C@@H](C)Nc2cccc(N3CCCCC3=O)c2)no1 290648266 JWRAMJYKSQCQPJ-CYBMUJFWSA-N 299.374 3.673 0 50 CHAA O=[S@@](C1=C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1C2)c1ccccc1 254815578 XDWNQKXWIIDWPR-SLJPILEPSA-N 280.392 3.830 0 50 CHAA Cn1cc(-c2cc(CO)cc3ccccc23)c(C2CC2)n1 1875291864 NZSUPSQPWTVEFC-UHFFFAOYSA-N 278.355 3.610 0 50 CHAA Cc1ccc(-c2cccnc2)cc1OC[C@H]1C[N@@]1CC1CC1 1875381365 RYDVANJEGYVSHX-WIYYLYMNSA-N 294.398 3.530 0 50 CHAA C=CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1F 1776007189 XOZQUJKLXYRFAY-UHFFFAOYSA-N 267.609 3.622 0 50 CHAA Cc1nc2cccc(C(=O)N[C@@H]3C[C@H]3C3CCCCC3)c2[nH]1 549089867 JEORUMHFRSPDBW-GOEBONIOSA-N 297.402 3.570 0 50 CHAA Fc1cccc(CNc2ccn(-c3ccccc3)n2)c1F 225452007 UWYXLELOGGCLBS-UHFFFAOYSA-N 285.297 3.763 0 50 CHAA CCCn1nc(C)c(-c2cccc3c2OCC3)c1C 665194671 VMENNHUPJLCDLV-UHFFFAOYSA-N 256.349 3.512 0 50 CHAA Cc1cccc(OCCOC(=O)/C=C/c2ccccc2)c1 3130532 OTAHCEAUKQPXDF-ZHACJKMWSA-N 282.339 3.630 0 50 CHAA CCc1ccc(CN2CCCC[C@H]2c2nccs2)nc1 215197380 SLFGEBBQLKJHFY-HNNXBMFYSA-N 287.432 3.828 0 50 CHAA CCCOc1ccc(NC(=O)CCc2ccc(C)o2)cc1 11692893 WHEJVSAKZPQKQB-UHFFFAOYSA-N 287.359 3.948 0 50 CHAA Cc1nc(CNc2ccnc3ccsc23)sc1C 1875272518 FDEWZOMZQJTHQS-UHFFFAOYSA-N 275.402 3.982 0 50 CHAA Cc1cc2cc(CN[C@@H]3CCCc4oc(C)nc43)ccc2[nH]1 926417114 HIPYZHVYJUZQRO-MRXNPFEDSA-N 295.386 3.940 0 50 CHAA CCc1sccc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1 2325840519 DCPMAGUBWKAQSG-UHFFFAOYSA-N 292.404 3.561 0 50 CHAA CCC(C)(C)NC(=O)c1ccc(Cl)c(Cl)c1 620369 MYVOAYMISXVCTH-UHFFFAOYSA-N 260.164 3.912 0 50 CHAA COc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1OC 114234 UHSBAAQSHOSGQD-UHFFFAOYSA-N 296.326 3.729 0 50 CHAA Cc1ccc(NC(=O)c2ccco2)cc1Br 192929 QYUZAWROIRZLDQ-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCC1 270092 BQIGKWKYDZLPGR-UHFFFAOYSA-N 293.432 3.519 0 50 CHAA COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 273192 MVCRBZMJOMPTSF-UHFFFAOYSA-N 282.295 3.902 0 50 CHAA biogenic Cc1ccccc1CSc1nnc(-c2ccco2)n1C 530090 IOLBKWVZBRAVDJ-UHFFFAOYSA-N 285.372 3.676 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)NCc2cccnc2)cc1 6700090 FOSNZXYRYCRBHH-CYBMUJFWSA-N 283.375 3.917 0 50 CHAA O=Cc1c(/C=C/c2ccoc2)oc2ccc(O)cc12 167524 UKQCRAJIFBPGOD-HNQUOIGGSA-N 254.241 3.714 0 50 CHAA COC(=O)c1ccc(COc2cc(C)ccc2Cl)o1 2534364 UUONQXRMYJUCRE-UHFFFAOYSA-N 280.707 3.607 0 50 CHAA CC1=CC[C@@H]2CN(C(=O)c3ccc4ncccc4c3)C[C@@H]2C1 71776685 YETWYOXQDNSKRI-SJORKVTESA-N 292.382 3.663 0 50 CHAA CC[C@](C)(NCc1ccsc1)c1nc(C)cs1 174499253 YAGHGELKMFRRRX-ZDUSSCGKSA-N 266.435 3.928 0 50 CHAA COc1ccc(-c2n[nH]c(C3CCCCC3)n2)c(OC)c1 41161355 DKUVJIRSVMIOBP-UHFFFAOYSA-N 287.363 3.537 0 50 CHAA COCCOc1ccc(-c2c(C(C)C)n[nH]c2C)cc1 426509991 GLADSYVYPDIZLE-UHFFFAOYSA-N 274.364 3.534 0 50 CHAA CC[C@H](C)c1ccc(NC(=O)N[C@H](C)[C@H]2CCCO2)cc1 239174008 PCNRZEGSQOPSIY-WOSRLPQWSA-N 290.407 3.889 0 50 CHAA C[C@@H](c1cccnc1)n1ccnc1-c1cccs1 1940195947 XNBAQRZSAXLCCZ-NSHDSACASA-N 255.346 3.616 0 50 CHAA CC(C)(C)c1ncc(-c2nc(-c3nccs3)no2)s1 1875252112 CTHSWXLWFNXDEN-UHFFFAOYSA-N 292.389 3.614 0 50 CHAA CSc1ccccc1C[C@H](C)N[C@@H](CO)CCC(C)C 1182892175 RFLXJNFXLGBVNH-GOEBONIOSA-N 295.492 3.726 0 50 CHAA Cc1cccnc1[C@H]1CCC[C@H](NCc2c(C)noc2C)C1 281198443 JZFOMYFQBUNDST-HOTGVXAUSA-N 299.418 3.811 0 50 CHAA O=Cc1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1 449163 RLJULQBJEBNHSJ-JXMROGBWSA-N 286.714 3.771 0 50 CHAA CSCCC(=O)N1CCC[C@@H](CCc2ccccc2)C1 12076073 SHQKKVNMEDGNDS-INIZCTEOSA-N 291.460 3.611 0 50 CHAA Cc1ncoc1CNC(=O)c1oc2c(C)ccc(C)c2c1C 408517191 BZCXXOOPSBIZTP-UHFFFAOYSA-N 298.342 3.584 0 50 CHAA O=C(O)c1ccccc1NCc1ccc(C(F)(F)F)o1 1857533549 QFDSCUIBSRFLLY-UHFFFAOYSA-N 285.221 3.609 0 50 CHAA Cc1c(-c2cncc(OC(C)C)c2)ccc(F)c1C(=O)O 901077920 WJUAZHIVYFTZPW-UHFFFAOYSA-N 289.306 3.682 0 50 CHAA C[C@H](NC(=O)Nc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 101899811 KVGMTVUPUOMKSE-PWNZVWSESA-N 258.365 3.633 0 50 CHAA OC[C@@H]1CCC[C@H]1N[C@H]1CCCCC12CCCCC2 252584450 ANHCAFIQECEFDU-XHSDSOJGSA-N 265.441 3.630 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2ccccc2)cc1 146482 HOEULERQJUENPB-UHFFFAOYSA-N 268.360 3.785 0 50 CHAA CCOc1cccc(NC(=O)CCc2ccccc2)c1 383716 VVJDKSLUESNIAC-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA Cc1cccc(NC(=S)Nc2ccccc2F)c1 619129 PLRXMNPTFXBKGD-UHFFFAOYSA-N 260.337 3.943 0 50 CHAA O=C(NCc1cccs1)c1csc2ccccc12 1055780 RERRMONVCJLDAU-UHFFFAOYSA-N 273.382 3.893 0 50 CHAA Oc1nn(-c2cccc(C(F)(F)F)c2)c2ccccc12 3620184 BSJOXKITDODJTN-UHFFFAOYSA-N 278.233 3.750 0 50 CHAA c1ccc(-c2ccc(CNCc3ccco3)o2)cc1 4942848 ICBKJXRADFMFBJ-UHFFFAOYSA-N 253.301 3.829 0 50 CHAA COc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1 4989241 UKKBBVCLVAICLE-UHFFFAOYSA-N 271.404 3.610 0 50 CHAA COc1ccc(NCCCc2ccccc2)cc1OC 5986311 CZNALAQFEIGBJJ-UHFFFAOYSA-N 271.360 3.749 0 50 CHAA COc1cccc([C@H](C)NC(=O)c2ccccc2Cl)c1 6725987 GDDJTFSXJWFKBL-NSHDSACASA-N 289.762 3.840 0 50 CHAA Cc1nn([C@H](C)CC(=O)Nc2ccc(F)cc2)c(C)c1C 7636111 JUEPIPNUPFRBFJ-SNVBAGLBSA-N 289.354 3.537 0 50 CHAA O=C(Nc1ccccc1F)c1ccc(CN2CCCC2)cc1 10334845 UUSGBENBIDFILV-UHFFFAOYSA-N 298.361 3.674 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccccc1C(C)C 13326517 UOHVUGGEKGCXLT-UHFFFAOYSA-N 272.348 3.921 0 50 CHAA CC1CCN(C(=O)c2csc3ccccc23)CC1 16579989 OXNZNQLYLGJSED-UHFFFAOYSA-N 259.374 3.773 0 50 CHAA CC(C)=CCn1ccc(-c2cccc(-c3nccn3C)c2)n1 19608564 BSVQHPPHGZDKSF-UHFFFAOYSA-N 292.386 3.917 0 50 CHAA Cc1ccccc1-c1noc([C@@H]2CC(C(C)C)=NO2)n1 32590397 FAUVAIQLIFMQHY-ZDUSSCGKSA-N 271.320 3.518 0 50 CHAA CC(=O)c1cccc(NC(=O)Cc2cccc(Cl)c2)c1 49885856 GWQQHQAKKKIOSO-UHFFFAOYSA-N 287.746 3.724 0 50 CHAA CCOc1ccc(-c2c[nH]c([C@@H]3CCCN(CC)C3)n2)cc1 65532427 DJQGWINQHDPQGM-OAHLLOKOSA-N 299.418 3.675 0 50 CHAA CCc1nccn1Cc1nc(-c2ccccc2C)oc1C 67879487 QTSJECNBUMBLBL-UHFFFAOYSA-N 281.359 3.766 0 50 CHAA O=C1C[C@H](c2cccc(F)c2)c2cnn(C3CCCC3)c2N1 72115736 PUHRPGGEBYITHW-CQSZACIVSA-N 299.349 3.611 0 50 CHAA CC(C)c1c(-c2ccccc2)[n+](=O)c2c(n1O)CCCCC2 136832912 HOMMBHDHJHDLGE-UHFFFAOYSA-N 299.394 3.699 0 50 CHAA CC1(C)C[C@H](NC(=O)c2csc3ccccc23)CCO1 154381912 ASGRGWZXALFYLU-LLVKDONJSA-N 289.400 3.589 0 50 CHAA CCOC(=O)[C@@H]1CCC[C@@H](CN(C2CC2)[C@@H](C)C(C)C)C1 170598160 BERZTNXWTQQVHJ-ARFHVFGLSA-N 295.467 3.865 0 50 CHAA c1ccc(Nc2cc(N3CCCCCC3)ncn2)cc1 243938245 RVSWCGNWGAZUTD-UHFFFAOYSA-N 268.364 3.601 0 50 CHAA O=S1(=O)CCC[C@H](CSCC2CCCCCC2)C1 253415820 BXUOYRSZCXQIAE-CQSZACIVSA-N 290.494 3.515 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C=C[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 257346276 XGWRPPUOKMMEOO-GODJRVASSA-N 290.447 3.527 0 50 CHAA O=C(Nc1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21 368309799 HPAIQAGQAJJIIS-CYBMUJFWSA-N 287.746 3.845 0 50 CHAA O=C(NCc1cccc(O)c1)[C@@H]1CCC[C@H]1c1ccccc1 448983784 OZKBUQUXQJNMPV-ZWKOTPCHSA-N 295.382 3.592 0 50 CHAA c1nc(-c2nc(C3CC3)nn2C2CCCCC2)cs1 584901514 KVDPQSLOPHIIOL-UHFFFAOYSA-N 274.393 3.784 0 50 CHAA N[C@H](c1ccc(C(F)(F)F)nc1)c1cccc(Cl)c1 704230229 HRAGTHXZZRPVJS-LBPRGKRZSA-N 286.684 3.802 0 50 CHAA CC(C)c1ccc(-c2nc3cnccc3[nH]2)c(F)c1 1875328900 QOIOSILLRIUEQC-UHFFFAOYSA-N 255.296 3.887 0 50 CHAA COc1cc2c(cc1-c1cnc3cccc(F)c3c1)OCO2 2100473741 YAINMQWEPIMFPM-UHFFFAOYSA-N 297.285 3.778 0 50 CHAA CC(C)COc1ccccc1-c1nc(C(F)(F)F)n(C)n1 2100556590 GAYKMAIOQWZXSE-UHFFFAOYSA-N 299.296 3.536 0 50 CHAA C[C@@H]1CC[C@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 2325772710 SVXHIKVMOIVFTM-WBMJQRKESA-N 278.359 3.854 0 50 CHAA c1ccc2cc(C[C@H]3CCCN3c3ccncn3)ccc2c1 2325854938 ANYFDIKZYUJWMZ-GOSISDBHSA-N 289.382 3.841 0 50 CHAA CCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 103450 URNAYRDBUUZOIU-NSHDSACASA-N 258.317 3.515 0 50 CHAA in-vitro COc1ccccc1NC(=O)Nc1cccc(Cl)c1 238094 VEOJROZUCMMIKP-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA COc1cccc(CNc2cc(C)ccc2C)c1OC 263362 QXOWQCCXQOIKON-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA CC(=O)C[C@@H](CC(=O)NC1CCCCC1)c1ccccc1 374617 ODUQZSWDJNIIIG-INIZCTEOSA-N 287.403 3.588 0 50 CHAA O=c1c2cc(Cl)ccc2[nH]c(=S)n1-c1ccccc1 424963 PXFAKLISLYPZTC-UHFFFAOYSA-N 288.759 3.702 0 50 CHAA CCc1ccccc1NC(=O)C(Cl)(Cl)Cl 472558 CNQABUJSDXIUGF-UHFFFAOYSA-N 266.555 3.558 0 50 CHAA Cc1cccnc1Nc1nc(-c2ccccn2)cs1 613283 AUWIYYMLXLLRIY-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA CCOC(=O)C(C)(C)Oc1cccc2ccccc12 1460003 WSTRWMGKWOTLIS-UHFFFAOYSA-N 258.317 3.560 0 50 CHAA Cc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1 2832479 WBZPPDQAVAACQN-UHFFFAOYSA-N 286.400 3.512 0 50 CHAA Cc1ccc(C2=NN[C@H](c3ccccc3)S2)cc1 2987208 PZSSUTUJPOTHGT-AWEZNQCLSA-N 254.358 3.692 0 50 CHAA Cc1cc(C)c2nc3c(c(N)c2c1)C(=O)CC(C)(C)C3 3082794 MFBCKHVNJLLAET-UHFFFAOYSA-N 268.360 3.589 0 50 CHAA CCc1cccc(NC(=O)c2c(F)cccc2F)c1 3283798 XWVPVIIMBITAKC-UHFFFAOYSA-N 261.271 3.780 0 50 CHAA Cc1cc(C)c(C(=O)Nc2ccc(Cl)cn2)c(C)c1 6741387 BWTGZPUSFPEMAI-UHFFFAOYSA-N 274.751 3.913 0 50 CHAA C[C@@H]1CCC[C@H](NC(=O)c2c(F)cccc2F)[C@@H]1C 6930430 BGNURWWVENGVGO-BREBYQMCSA-N 267.319 3.519 0 50 CHAA CCC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1 8682346 UTOYRJAUDHGTQY-UHFFFAOYSA-N 299.399 3.844 0 50 CHAA Clc1cccc(OCCCCCn2ccnc2)c1 13285529 QDWJVEBTIQEKMS-UHFFFAOYSA-N 264.756 3.786 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccccc1C(F)(F)F 13325809 ZQXJZIXENSLWLC-UHFFFAOYSA-N 298.264 3.817 0 50 CHAA CCCc1cc(C(=O)Nc2ncc(C)s2)cs1 13329775 DTGBUTCMZRQEHC-UHFFFAOYSA-N 266.391 3.718 0 50 CHAA C[C@@H]1CCCN(C(=O)CSc2ccc(Cl)cc2)C1 13670919 ZEHBUMKQPGCYLQ-LLVKDONJSA-N 283.824 3.691 0 50 CHAA COc1ccccc1CN(C)C(=O)c1ccc(C)cc1C 45477496 VDFJVIMQQFPPRQ-UHFFFAOYSA-N 283.371 3.584 0 50 CHAA Cc1cc(-c2cccc(O)c2)nc(-c2ccccc2O)n1 67947534 AQMNBGCUSRUMCK-UHFFFAOYSA-N 278.311 3.530 0 50 CHAA O=C(CCC(F)(F)F)N1CCc2c(Cl)cccc2C1 80415946 YXSSFEGAGQFLPA-UHFFFAOYSA-N 291.700 3.567 0 50 CHAA CC1(C)[C@H]2CC=C(CN3CCC(Cn4ccnc4)CC3)[C@@H]1C2 97610081 PQLKCFUVNPCOFO-ROUUACIJSA-N 299.462 3.588 0 50 CHAA CSC(=S)OC1CC2=C(C1)[C@H]1CCC[C@H]2C1 101082194 XURXQJQMXFTZBG-IUCAKERBSA-N 254.420 3.930 0 50 CHAA C[C@H]1CC[C@H](CNC2(c3ccc(F)cc3F)CCCC2)O1 170608592 PVOVHZVENKVSNS-GXTWGEPZSA-N 295.373 3.891 0 50 CHAA C[C@@H]1CCN(C(=O)Nc2nc(-c3ccccc3)cs2)C1 170615483 WJBXJOODINFQKB-LLVKDONJSA-N 287.388 3.684 0 50 CHAA CCO[C@@H]1C[C@@H](N(C)C(=O)C2CCCCC2)C12CCCC2 170636782 FLIMWETZOOGOLN-HZPDHXFCSA-N 293.451 3.763 0 50 CHAA CC(C)(C)OC(=O)NCCCC(=O)c1ccc(Cl)cc1 261507971 OLGTWDVYNBHXDC-UHFFFAOYSA-N 297.782 3.828 0 50 CHAA in-vitro Cc1cc(Cl)ccc1C(=O)N1C[C@H]2CCC[C@@H](C2)C1 552963177 VITLPWWZTXWYJY-STQMWFEESA-N 277.795 3.911 0 50 CHAA OCc1ccc(F)cc1-c1ccc(CN2CCCCC2)cc1 629731847 HSWQEBPLQAHBKM-UHFFFAOYSA-N 299.389 3.971 0 50 CHAA C[C@@H]1CN1P(=O)(Oc1ccccc1)Oc1ccccc1 642886992 AYLQICSBGVRCOK-JBZHPUCOSA-N 289.271 3.957 0 50 CHAA CC(C)c1ccc(-c2csc(-c3cn(C)nn3)n2)cc1 653473313 ZFHPNBHRXLUKDJ-UHFFFAOYSA-N 284.388 3.729 0 50 CHAA Cc1nc2cc(-c3cc(CN)ccc3F)ccc2s1 1857735766 SROZRCMLGSINTR-UHFFFAOYSA-N 272.348 3.870 0 50 CHAA CCC1N(c2ccccc2)CCN1c1ccccc1 46407 QCJJGIIHBBBQGR-UHFFFAOYSA-N 252.361 3.749 0 50 CHAA O=C(O)c1ccccc1-c1ncc(-c2ccccc2)o1 301121 HEIBWPHLFHWDAX-UHFFFAOYSA-N 265.268 3.707 0 50 CHAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1C 362470 JXHHSQTUNNVMEC-CQSZACIVSA-N 269.344 3.709 0 50 CHAA Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)nc1 450435 AOFVVPVVGXKAKD-UHFFFAOYSA-N 280.371 3.841 0 50 CHAA Cc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)c(C)c1C 474654 XWNYEZAFWQJENH-STQMWFEESA-N 295.448 3.563 0 50 CHAA c1ccc(-c2cc(N3CCc4ccccc4C3)ncn2)cc1 1286868 ICGKBARLHVOTPM-UHFFFAOYSA-N 287.366 3.706 0 50 CHAA CCCCn1c2ccccc2c2cc(CC(N)=O)ccc21 2281050 GNJPYFMFBRHOIB-UHFFFAOYSA-N 280.371 3.622 0 50 CHAA CCCCC[C@H](C)NC(=O)c1ccc(Br)o1 2479910 ZFVYCTIRZHJYFW-VIFPVBQESA-N 288.185 3.741 0 50 CHAA COc1ccc(-c2cccc(C(=O)NC(C)(C)C)c2)cc1 4185061 IYIXOUYUYLPIEB-UHFFFAOYSA-N 283.371 3.891 0 50 CHAA Cc1nn(-c2ccccc2)c(C)c1[S@](=O)c1ccccc1 8462109 QNISIXSGLJJTGP-NRFANRHFSA-N 296.395 3.656 0 50 CHAA Cc1ccc(OCCCCn2ccnc2C)c(C)c1 2825510 HDRDNCAUNOEYST-UHFFFAOYSA-N 258.365 3.668 0 50 CHAA CN(Cc1ncc[nH]1)Cc1ccccc1-c1ccccc1 65373338 FKPHIIAIGVVFCA-UHFFFAOYSA-N 277.371 3.709 0 50 CHAA Cc1cnc(C)c(Oc2ccccc2CN2CCCCC2)n1 67770018 UFBJHHGDOFQVKS-UHFFFAOYSA-N 297.402 3.872 0 50 CHAA Cc1n[nH]c(C)c1CCCN[C@@H](C)CCc1ccccc1 67713527 YIPRDMMUCLLUOT-AWEZNQCLSA-N 285.435 3.570 0 50 CHAA CCn1c(C(C)C)nnc1N1CCC[C@H]1c1ccc(C)o1 358755663 MKYYNIYXLJNEFP-ZDUSSCGKSA-N 288.395 3.664 0 50 CHAA COCCC[C@@H]1CCCN(Cc2cc(C)c(C)o2)C1 1506410561 MIOKYNJJIDRLNK-HNNXBMFYSA-N 265.397 3.535 0 50 CHAA Oc1csc(Cc2nc(-c3ccccc3F)cs2)n1 1395302 ZFZWOBSJHSHRTN-UHFFFAOYSA-N 292.360 3.702 0 50 CHAA CSCCSCc1nc2ccccc2nc1C 180775511 YFFYVEFROZXQGX-UHFFFAOYSA-N 264.419 3.534 0 50 CHAA CC1(C)CN(Cc2cc3ccccc3[nH]2)[C@H]1[C@H]1CCCO1 367945340 VZODFKQHMQUWID-SJORKVTESA-N 284.403 3.557 0 50 CHAA CC(C)(C)OC(=O)c1c[nH]c2ccc(Br)cc12 85221054 FXCLXRQHVKTSSR-UHFFFAOYSA-N 296.164 3.886 0 50 CHAA COC[C@@H]1CCCCN1C(=O)Nc1c(C)cccc1Cl 95526217 ZMYWBCBNDIZYQY-LBPRGKRZSA-N 296.798 3.681 0 50 CHAA CC(C)(C)C[C@@H](NC(=O)NC1(C)CCC1)c1cccnc1 534651104 UWDHKJLAZIKBGE-CQSZACIVSA-N 289.423 3.801 0 50 CHAA Cc1ccc([C@H](C)C(=O)OCCC2(C)CC2)s1 2325875180 JFRHREAEIPRHCA-NSHDSACASA-N 252.379 3.893 0 50 CHAA c1ccc([C@@H]2C[C@H](c3noc(C4CC4)n3)[C@H]3CCCN23)cc1 299761325 VBBAUUJGWSVFLI-XHSDSOJGSA-N 295.386 3.640 0 50 CHAA COc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1 65336966 HTTQWXUOAKRUBK-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro C=CC(=O)N(C)Cc1c(OCCC)ccc2ccccc12 1875365961 BEQKHGCDQLUZBN-UHFFFAOYSA-N 283.371 3.773 0 50 CHAA C[C@H](NC(=O)C[C@H]1CCc2ccccc21)c1cncc(F)c1 655118317 SZBPRZCFJPALQR-GXTWGEPZSA-N 298.361 3.518 0 50 CHAA Cc1nn(C)cc1NC(=O)C1CCC(C(C)(C)C)CC1 1529155648 XOPVKOWARZJJAP-UHFFFAOYSA-N 277.412 3.520 0 50 CHAA CCOc1ccccc1NC(=O)/C=C/c1ccc(OC)cc1 444215 KQFYTIOENPCQAF-JLHYYAGUSA-N 297.354 3.746 0 50 CHAA Cc1cc(Cl)ccc1NS(=O)(=O)Cc1ccccc1 16577572 OEVOCMLJBILZOQ-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)c1ccccc1F 303317 MGXVKAFLWRAWBO-CYBMUJFWSA-N 271.335 3.577 0 50 CHAA C[C@H](NCc1ccc(CO)cc1)c1ccc(F)c(Cl)c1 226560355 OZHYFDOAVRFVAF-NSHDSACASA-N 293.769 3.822 0 50 CHAA CC(C)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1 305981 LPLHISIAAPYRSG-UHFFFAOYSA-N 298.386 3.792 0 50 CHAA O=C(Nc1ccccc1C(F)(F)F)C1CCCC1 441388 XLCMBNFBHZIBFQ-UHFFFAOYSA-N 257.255 3.834 0 50 CHAA COc1ccc(NC(=O)c2cc(C)oc2C)cc1Cl 3388747 TZAKPPJTXVOAAE-UHFFFAOYSA-N 279.723 3.811 0 50 CHAA CC[C@@H]1CCCCN1C(=O)Nc1ccc(OC)cc1OC 6700468 CTMDMDPYYWJDEV-GFCCVEGCSA-N 292.379 3.500 0 50 CHAA CCCOc1cccc(NC(=O)c2cccs2)c1 9780060 ATXPXOFOMOLFBF-UHFFFAOYSA-N 261.346 3.789 0 50 CHAA O=C(C1CCC1)N1CCC[C@H](CCc2ccccc2)C1 12744512 ZAEVDRFQBHMAGB-MRXNPFEDSA-N 271.404 3.658 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3ccc(F)cc3)CC2)c1 55292049 LVZJEDRSILDYGW-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA Clc1cc(OCc2ccccc2)cnc1Cl 74937892 MBKDILGRPWWOPM-UHFFFAOYSA-N 254.116 3.967 0 50 CHAA in-vitro Cc1c(Cn2ccnc2C2CC2)oc2ccccc12 82108311 JQPOUMWYIYPFDC-UHFFFAOYSA-N 252.317 3.863 0 50 CHAA O=C1CCCC[C@]1(NCC1CC1)c1ccccc1Cl 96027870 YFQQMKUESHERIX-INIZCTEOSA-N 277.795 3.678 0 50 CHAA COC(=O)c1ccc2oc(-c3ccccc3)cc2c1 114961620 XEODFBREELDEJQ-UHFFFAOYSA-N 252.269 3.886 0 50 CHAA Cc1nc(CCN2CCCC[C@H]2c2nccs2)cs1 120228725 OXATXAWXFYHIKJ-ZDUSSCGKSA-N 293.461 3.678 0 50 CHAA Cc1cccc([C@H](C)OC(=O)c2cc(CC(C)C)n[nH]2)c1 170633964 AADZXVSTOZXYDG-ZDUSSCGKSA-N 286.375 3.835 0 50 CHAA CCc1c(NCc2cc(C)on2)cnn1-c1ccccc1C 192692775 DNRNEKDEHJXCGL-UHFFFAOYSA-N 296.374 3.652 0 50 CHAA Cc1[nH]nc(CN(C)[C@@H](C)c2cccs2)c1Cl 952966440 TYEMWBSRXJQBGP-VIFPVBQESA-N 269.801 3.626 0 50 CHAA CC1(C)C[C@H]1C(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1 952967878 FBSQHAGDCNXUER-HNNXBMFYSA-N 282.387 3.705 0 50 CHAA Cc1ccc(NC(=O)c2cccc(F)c2F)cc1C 138131 NKMXOSDXTVQMPZ-UHFFFAOYSA-N 261.271 3.834 0 50 CHAA CC(C)=CC(=O)Nc1nc(-c2ccc(F)cc2)cs1 148982 DPIVGFYSIVNFQW-UHFFFAOYSA-N 276.336 3.854 0 50 CHAA COc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1 302137 QTCZVBPJWUHMRY-UHFFFAOYSA-N 288.368 3.701 0 50 CHAA CC[C@H](C)N([C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1 461479 PCHFKWZWBZLRHZ-KBPBESRZSA-N 283.437 3.583 0 50 CHAA CC(C)c1nnc(NC(=O)CCC2CCCCC2)s1 464074 HIBHJCRLGYMIAN-UHFFFAOYSA-N 281.425 3.961 0 50 CHAA C[C@@H]1CCCN(C(=O)Cc2cccc3ccccc23)C1 617760 XRQZRQODBILACV-CQSZACIVSA-N 267.372 3.641 0 50 CHAA COc1ccc(NC(=O)CCCOc2cccc(C)c2)cc1 1773716 VSDNATVUYSERBI-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA CCn1c(-c2ccc(OC3CCCC3)cc2)n[nH]c1=S 2536759 TVJSBIXBOPZPQD-UHFFFAOYSA-N 289.404 3.949 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1cccc(C)c1 5112865 SOQZROPYKOMURL-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA c1ccc(-c2ccc(OC[C@@H]3CCCNC3)cc2)cc1 12137828 MDVRKAYQQIZQKM-OAHLLOKOSA-N 267.372 3.732 0 50 CHAA CCOCCn1c(-c2ccccc2)nc2ccccc21 13143453 VWGCYXFUCSSBFJ-UHFFFAOYSA-N 266.344 3.740 0 50 CHAA C[C@H]1C[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 13328150 MYNVDRYMKUQGCF-HNAYVOBHSA-N 293.410 3.981 0 50 CHAA O=C(c1cccnc1)N1CCC[C@H](CCc2ccccc2)C1 15063468 QIKUUMUFFJPYSC-QGZVFWFLSA-N 294.398 3.567 0 50 CHAA COc1cc(CO)cc(Cl)c1OCc1ccc(F)cc1 16226181 SCRDIFGXQOZODS-UHFFFAOYSA-N 296.725 3.559 0 50 CHAA CCOc1ccccc1CNc1cccc(C(=O)O)c1C 16578659 HLQKORHMYQTVGF-UHFFFAOYSA-N 285.343 3.704 0 50 CHAA Cc1sc2ncnc(N[C@@H](C)Cc3ccncc3)c2c1C 65506230 WGNCDVRIIUYZTQ-JTQLQIEISA-N 298.415 3.746 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccsc1 71283019 CYJDWLLJXIUJIK-JTQLQIEISA-N 261.350 3.649 0 50 CHAA CCOC(=O)c1cc2c(Br)cccc2s1 75903355 SACFTWLVHQBGJQ-UHFFFAOYSA-N 285.162 3.841 0 50 CHAA in-vitro C[C@H](O)c1cccc(-c2ccccc2OC(F)(F)F)n1 97756359 HJTKAEIRTTUGHE-VIFPVBQESA-N 283.249 3.701 0 50 CHAA O=C(O)CCCN1CCC[C@H]1c1cccc2ccccc12 116370382 WHBLCPGVLOCKBL-KRWDZBQOSA-N 283.371 3.842 0 50 CHAA CCc1noc(C)c1NC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1 120235434 UTKBNAYLYQRKPG-BDJLRTHQSA-N 299.374 3.770 0 50 CHAA CC(C)(C)[Si](C)(C)c1ncc(Br)s1 169905316 BGLPSYCSWHSYBG-UHFFFAOYSA-N 278.291 3.621 0 50 CHAA O=C(Oc1cccc(Oc2ccccc2)c1)C1=CCOCC1 170609446 LRKCRCJOQNBVPP-UHFFFAOYSA-N 296.322 3.731 0 50 CHAA Nc1cccc(-c2ccc(C(=O)N3CCCCC3)cc2)c1 230508531 MDPACWIAAZKTAA-UHFFFAOYSA-N 280.371 3.562 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@@]2(C)CC[C@H](O)[C@H]12 257346188 UMFJXEJVAKBCPM-GANAWGCLSA-N 292.463 3.751 0 50 CHAA c1cc2cc(-c3ccc(CN4CCCC4)cn3)ccc2[nH]1 426612855 OEJNSVFSZHAPBJ-UHFFFAOYSA-N 277.371 3.826 0 50 CHAA Cc1cc(OCC(=O)O)c(C(C)C)cc1-c1cccnc1 534632607 VWGBAIBQWWWJOR-UHFFFAOYSA-N 285.343 3.644 0 50 CHAA Cc1c(CO)cccc1-c1ccc(C(F)(F)F)cc1CO 665211387 VFHWSUKNERBZLL-UHFFFAOYSA-N 296.288 3.665 0 50 CHAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC2(C)C)c(Cl)c1 952964940 PAYFUMFTAURSTQ-LBPRGKRZSA-N 295.810 3.532 0 50 CHAA O=C1O[C@@H](Sc2ccccc2)c2c1ccc(F)c2F 1592055774 DTDAOJTXANQOHK-AWEZNQCLSA-N 278.279 3.926 0 50 CHAA Cc1cc2c(-c3cc(C)c(O)cc3F)ncnc2s1 1772709270 DXWKNVTZJHMLNM-UHFFFAOYSA-N 274.320 3.820 0 50 CHAA CC(C)[C@H]1CC[C@@H](C(=O)OCCc2cccnc2)CC1 2325855730 MRQBVARXBRZLEO-IYBDPMFKSA-N 275.392 3.630 0 50 CHAA O=C(O)c1ccc(COc2cccc3ccccc23)o1 133387 DVUUCZPXJSZJNK-UHFFFAOYSA-N 268.268 3.710 0 50 CHAA Cc1ccc(CSCC(=O)Nc2ccccc2)cc1 140188 PVMMVJSOUHDUFL-UHFFFAOYSA-N 271.385 3.867 0 50 CHAA c1cc(-c2noc(CCC3CCCCC3)n2)ccn1 235770 JGUTZOPTGAYVFX-UHFFFAOYSA-N 257.337 3.645 0 50 CHAA COc1ccc(OC)c(CNc2ccc3c(c2)CCC3)c1 279889 HJFUOMNFUVENJI-UHFFFAOYSA-N 283.371 3.805 0 50 CHAA Cc1cc2c(cc1N)c(-c1ccccc1)nc(=O)n2C(C)C 398948 IJKRCDLJZQBETB-UHFFFAOYSA-N 293.370 3.535 0 50 CHAA O=C(NCc1ccccc1)c1cc(Cl)cc(Cl)c1 405605 RDSOQTVZWZFAIV-UHFFFAOYSA-N 280.154 3.923 0 50 CHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(C)=O 451210 JRMGZQAIFBQTPD-UHFFFAOYSA-N 289.356 3.550 0 50 CHAA Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)c(C)o1 999800 WNFHQTXPDJNUKW-UHFFFAOYSA-N 267.687 3.941 0 50 CHAA COc1cccc(OCCCn2cnc3ccccc32)c1 4934609 XTILKPVTUOFALR-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA COc1ccccc1CN[C@@H](C)CCc1ccccc1 4989521 NMBIYNFXPQRUNF-HNNXBMFYSA-N 269.388 3.806 0 50 CHAA O=C(Nc1ccc(F)cc1F)Nc1cc(F)ccc1F 6699334 HWKQDZYADJAXHC-UHFFFAOYSA-N 284.212 3.887 0 50 CHAA CCOc1ccccc1C(=O)N[C@H](C)c1ccc(OC)cc1 6727034 REOFRWLOXGDPET-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)Nc1cc(C)cc(C)c1 11636414 LBDPSSTXDLNDHI-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA c1ccc2c(c1)ncn2CCCOc1ccc2c(c1)CCC2 13153054 NWCOFZGRQWJPBX-UHFFFAOYSA-N 292.382 3.994 0 50 CHAA aggregator Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 14291433 ZALLNTWDQFUYNJ-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1 16649553 MVLGOHIGIFGQQI-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA COc1ccc(C[C@@H](C)NCc2cccc(F)c2)cc1 19608791 VSSNXANCALBEDA-CYBMUJFWSA-N 273.351 3.555 0 50 CHAA CSc1ccc(CN[C@H](C)[C@H](O)c2ccccc2)cc1 19872150 IAOBRCUYXDCAQZ-DYVFJYSZSA-N 287.428 3.620 0 50 CHAA Cn1nc(-c2ccccc2)c2[nH]c(-c3ccsc3)nc21 48246228 RBKFLDHHQNRAJW-UHFFFAOYSA-N 280.356 3.692 0 50 CHAA CCc1cccc2c(CCNCc3c(C)noc3C)c[nH]c12 111397657 XIPJANNCCGBDHV-UHFFFAOYSA-N 297.402 3.667 0 50 CHAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 239338892 LJSHBNLHKBRLSU-PVUWLOKVSA-N 291.350 3.541 0 50 CHAA CC(C)(C)CCCC(=O)O[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 252516451 SOWNWFRVTRQTHX-MRVWCRGKSA-N 268.397 3.560 0 50 CHAA COC(C)(C)C[C@H](C)NC1(c2ccc(C)cc2)CC1 534585996 NBAFLWCIUVQBSP-AWEZNQCLSA-N 261.409 3.777 0 50 CHAA Cc1cc(Cl)ncc1NC(=O)NC1(C2CCC2)CCC1 838985579 ZQPGWIPYIHWSCK-UHFFFAOYSA-N 293.798 3.888 0 50 CHAA CC(C)c1cnc(-c2cc(Cl)c(O)cc2F)nc1 1245668511 UGJLTLKLQVQHDV-UHFFFAOYSA-N 266.703 3.765 0 50 CHAA Cc1c(C=O)cc(Br)cc1C(F)(F)F 1857783677 OZJYBBYXNUKSOI-UHFFFAOYSA-N 267.044 3.589 0 50 CHAA c1cnc2c(SCc3ccn4ncnc4c3)cccc2c1 1875324515 BPXWKMPKDPRRQO-UHFFFAOYSA-N 292.367 3.570 0 50 CHAA CC[C@@H](N[C@H](c1ccccn1)C1CC1)c1cccc(C)n1 2325798671 NRNHMKHZBGJKBL-QAPCUYQASA-N 281.403 3.977 0 50 CHAA COc1cccc2c(C)cc(-c3ccns3)nc12 2356146218 XDFOZWRICGGYFG-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CO 161964 SEHCYQHVWYXBGI-UHFFFAOYSA-N 273.279 3.630 0 50 CHAA in-vitro CC(C)n1c([C@@H](O)c2ccccc2)nc2ccccc21 305317 CCGMKVCKAXTOGX-INIZCTEOSA-N 266.344 3.699 0 50 CHAA Cc1cccc(NC(=O)CCCc2ccccc2)c1 363295 ZKPOFKLJKCLAMP-UHFFFAOYSA-N 253.345 3.956 0 50 CHAA Cc1ccc(CNC(=O)c2ccccc2Cl)c(C)c1 390005 WVHJUDGUZFEXMO-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA CCCC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 456885 SOVSFMVCWORBMT-UHFFFAOYSA-N 279.343 3.740 0 50 CHAA COc1ccc(NC(=O)Nc2cc(F)ccc2C)cc1 610185 OJEFUBFLQLPYTB-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA Cc1cc(C)cc(NC(=O)CCN(C)Cc2ccccc2)c1 1178344 QLYXZKMARWFLMN-UHFFFAOYSA-N 296.414 3.764 0 50 CHAA Clc1ccccc1OCCCCN1CCCC1 2494190 KFAYLGCSTUTEDG-UHFFFAOYSA-N 253.773 3.595 0 50 CHAA Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 3181923 XGKKSRFEWGSTEN-UHFFFAOYSA-N 272.373 3.583 0 50 CHAA O=C(COc1ccc(Cl)cc1)N1CCCCCCC1 6698560 ROKLHXMGCYVLBA-UHFFFAOYSA-N 281.783 3.512 0 50 CHAA Cc1cc(NC(C)C)n2ncc(-c3ccc(F)cc3)c2n1 9306825 OMJSLKUGZCCNQL-UHFFFAOYSA-N 284.338 3.664 0 50 CHAA O=C(Nc1ccc(F)cc1)OC[C@@H]1C[C@H]2C=C[C@H]1C2 100971326 WKBHLFZEPCTYLJ-SRVKXCTJSA-N 261.296 3.586 0 50 CHAA c1ccc2c(c1)nnn2CSc1nsc2ccccc12 5517965 NSPAGFQAQOLTSS-UHFFFAOYSA-N 298.396 3.791 0 50 CHAA O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)cn1 65348626 GIDXNGGKTSSOGM-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA CC(C)[C@H](c1ccccc1)c1nc(-c2ccccn2)no1 122223352 XMWNUQZOZBMRMK-OAHLLOKOSA-N 279.343 3.920 0 50 CHAA CCCCN1CC[C@@](OC(=O)CC)(c2ccccc2)[C@@H]1C 33864861 JWNRFLRVCDPGEC-YJBOKZPZSA-N 289.419 3.729 0 50 CHAA Cc1c(-c2nn3c(C(C)C)nnc3s2)[nH]c2ccccc12 71661758 LWRWVFPKSFKLOE-UHFFFAOYSA-N 297.387 3.766 0 50 CHAA COc1ccc(Br)c(C(F)F)c1F 143354763 SOXRWSHVRNLWSF-UHFFFAOYSA-N 255.033 3.534 0 50 CHAA Fc1cccc(COc2cc(Br)ccn2)c1 255190794 ZMYKDPCVAGSJAF-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(F)cc2)nc1Cl 263623266 GAYGBVXCAZEPSG-UHFFFAOYSA-N 279.698 3.718 0 50 CHAA Cc1cc(-c2cccnc2)ccc1OC[C@@H]1C[N@]1C1CCC1 1875378400 BYDNQUCXNPNCFW-GHTZIAJQSA-N 294.398 3.673 0 50 CHAA COc1cccc(C)c1C(=O)N[C@H](C)c1ccsc1 952980064 XGVPOLDFPGDPNR-LLVKDONJSA-N 275.373 3.556 0 50 CHAA CN(CC[C@@H]1CCCCO1)c1ccnc2ccccc12 1506397399 RGWUESIRAYDWLS-AWEZNQCLSA-N 270.376 3.630 0 50 CHAA O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCCC1 465356 DOFAPARIUADDKR-ZHACJKMWSA-N 296.370 3.922 0 50 CHAA S=c1sc2ccccc2n1CN1CCCCC1 19536784 GXIUDZGNAWJOFH-UHFFFAOYSA-N 264.419 3.876 0 50 CHAA O[C@]12CCCC[C@@H]1[C@@]1(O)CCCC[C@H]1C1(CCCCC1)O2 192866 GATCEJCAKDSFNO-IDCNUPLLSA-N 294.435 3.520 0 50 CHAA CCc1ccccc1C(=O)N[C@@H]1CCCOc2ccccc21 120003613 HLFWBEGERVLZSP-QGZVFWFLSA-N 295.382 3.893 0 50 CHAA CC(C)(C)n1nccc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1 341114493 TVDUPLKEXDMISR-GJZGRUSLSA-N 297.402 3.770 0 50 CHAA CCOc1ccccc1NC(=O)N1CCCC[C@H]1CC 6730727 AVKPNAHOMZPYOW-CYBMUJFWSA-N 276.380 3.882 0 50 CHAA CC(C)NC(=O)c1ccccc1Oc1ccccc1 30175 UBUFQCPCUCOIOT-UHFFFAOYSA-N 255.317 3.617 0 50 CHAA CCOc1cccc(C(=O)Nc2cccc(C)c2)c1 318291 LJTXJAGDRAEORX-UHFFFAOYSA-N 255.317 3.646 0 50 CHAA COC(=O)c1ccc(COc2ccc(C(C)C)cc2)o1 373743 LKHFCXQFUNMHMM-UHFFFAOYSA-N 274.316 3.769 0 50 CHAA CCOC(=O)c1c(-c2ccc(F)cc2)cn2ccccc12 1406395 LBZIZFQFNSAYKL-UHFFFAOYSA-N 283.302 3.922 0 50 CHAA COc1cccc2cc(-c3ccc(F)cc3)c(=O)oc12 2879062 QJPKGKFKYZUNNE-UHFFFAOYSA-N 270.259 3.608 0 50 CHAA CC(C)c1ccc(OC(=O)[C@H]2COc3ccccc3O2)cc1 4810598 CFOIJPPQGDAVIZ-QGZVFWFLSA-N 298.338 3.555 0 50 CHAA COc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1 4855863 CJMKFJJHASHNJS-ZHACJKMWSA-N 278.311 3.916 0 50 CHAA CC(C)CCC[C@H](C)NC(=O)NC1CCCCC1 5497697 AUWYSHKCOISDBY-ZDUSSCGKSA-N 254.418 3.833 0 50 CHAA CCCCOc1ccccc1NC(=O)c1ccncc1 5707883 HVJOZFKPXGGHAA-UHFFFAOYSA-N 270.332 3.513 0 50 CHAA O=C(Nc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCO2 6729607 NTFDHJOIJCPNRP-UHFFFAOYSA-N 296.326 3.548 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1 6741316 KKDJXPCJGCSHIB-NSHDSACASA-N 289.762 3.840 0 50 CHAA Cc1cccc(CS(=O)(=O)Nc2ccc(C)c(C)c2)c1 16578043 RZRLHZZCCNAEHK-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA Clc1ccc(CCNCc2ccccn2)c(Cl)c1 19915994 ANGFWFKEEBOZRS-UHFFFAOYSA-N 281.186 3.721 0 50 CHAA COC(=O)c1ccc(-c2ccc(F)c(C)c2)cc1F 97757273 ZGGXAVPDFRABSO-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA Cc1ccc(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1Cl 101803354 LBUYRZORRZAVGX-DUBDDPSESA-N 275.779 3.879 0 50 CHAA O=C1CC[C@H](c2c[nH]c3ccc(Br)cc23)C1 145658318 OGXFMBGFSFOQGH-QMMMGPOBSA-N 278.149 3.767 0 50 CHAA Cc1sc(/C=C/c2nccc3ccccc23)nc1C(=O)O 672776035 LCYVAUBUGJKWDS-VOTSOKGWSA-N 296.351 3.868 0 50 CHAA COc1ncccc1CN[C@@H](CC(C)(C)C)c1cccnc1 952971095 QZJPNRBXYXBQDF-INIZCTEOSA-N 299.418 3.752 0 50 CHAA O=C(C1CCC(F)(F)CC1)N1CC(c2ccc(F)cc2)C1 1347860372 HAYSAROTEKRSNG-UHFFFAOYSA-N 297.320 3.577 0 50 CHAA CCOC(=O)C1(c2cccc(Cl)n2)CCCCC1 1384882154 NYKRMEVQPSPJJX-UHFFFAOYSA-N 267.756 3.500 0 50 CHAA CCCn1nc(C)c(NC(=O)[C@H](C)c2ccc(C)cc2)c1C 1529184578 BGAGRDFLVNBLDN-CYBMUJFWSA-N 299.418 3.961 0 50 CHAA Cc1cnnc(N2CCC[C@H](c3ccccc3)CC2)c1C 1857674539 MQLACGMDKNERPB-KRWDZBQOSA-N 281.403 3.868 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1ccc(O)cc1 131807 YDDUQGFOCDQKIH-UHFFFAOYSA-N 269.344 3.769 0 50 CHAA CC1CCN(c2ccc(C(F)(F)F)cc2N)CC1 140993 KSTMIUZGZUTXPS-UHFFFAOYSA-N 258.287 3.524 0 50 CHAA Cc1cc(C)nc(Nc2cccc(C(F)(F)F)c2)n1 150121 BALPROIUYFMRJY-UHFFFAOYSA-N 267.254 3.856 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCCCC2)cc(C)c1Cl 150796 KRJHRQLRERWOAG-ZDUSSCGKSA-N 295.810 3.737 0 50 CHAA CC[C@H](NC(=O)CCc1ccccc1)c1ccccc1 617948 ZFYWRPICAQWLEG-KRWDZBQOSA-N 267.372 3.887 0 50 CHAA Clc1nc(NCc2ccccc2)c2ccccc2n1 1826371 JXCBIDUKEIBVKZ-UHFFFAOYSA-N 269.735 3.895 0 50 CHAA O=C(NCCCc1ccccc1)c1ccccc1Cl 2748655 GQOIEPQGZDQGBA-UHFFFAOYSA-N 273.763 3.703 0 50 CHAA CCCOc1cccc(NC(=O)c2ccc(C)o2)c1 2926729 OGFNONBPABBCSQ-UHFFFAOYSA-N 259.305 3.629 0 50 CHAA CCCOc1ccc(-c2ocnc2CC2CC2)cc1CO 2356152998 MDLQXQDILDRPDX-UHFFFAOYSA-N 287.359 3.575 0 50 CHAA CC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1 4858289 BXYJDVIUVJNDPX-UHFFFAOYSA-N 294.310 3.518 0 50 CHAA CC[C@@H](C)N1CCC[C@@H]1C(=O)Nc1c(C)cc(C)cc1C 4893738 SFUWCNMJJPKLAD-HZPDHXFCSA-N 288.435 3.813 0 50 CHAA CCNCc1ccc(-c2ccc(Br)cc2)o1 4942901 ZYLINLROTHVONI-UHFFFAOYSA-N 280.165 3.819 0 50 CHAA CC[C@H](NC(=O)c1cccc(C)c1)c1ccccc1 6742085 SBJVJVHHPZBKHL-INIZCTEOSA-N 253.345 3.876 0 50 CHAA O=C(CCCc1c[nH]c2ccccc12)Nc1cccnc1 8993488 CIXNSJJBNIOWMD-UHFFFAOYSA-N 279.343 3.524 0 50 CHAA Fc1ccc(NC2CCN(CCc3ccccc3)CC2)cc1 23549866 WWDHLOLWLHHFBH-UHFFFAOYSA-N 298.405 3.945 0 50 CHAA in-vitro Clc1nnc(Cl)c2cc(Br)ccc12 72194085 MRUUOENIWOPHLR-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA Cc1cc(C(=O)N2CCCCCC2)c2ccc(F)cc2n1 72439358 ASUMFHOZAFMWCG-UHFFFAOYSA-N 286.350 3.699 0 50 CHAA Oc1cccc(CN2CCCC[C@H]2CCc2ccccn2)c1 216180990 ONEYDGPWAGJMIR-SFHVURJKSA-N 296.414 3.775 0 50 CHAA C[C@@H](c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCCC1 426722694 TYYCDPAFLNSTBK-LBPRGKRZSA-N 282.391 3.506 0 50 CHAA CCN1CC=C(c2ccccc2)[C@@H](C(=O)OC2CCCC2)C1 95918273 AGFUTASWCUDNBN-SFHVURJKSA-N 299.414 3.508 0 50 CHAA CNc1nc(C)cc(-c2cccc([C@@H](C)N3CCCC3)c2)n1 97805712 NDWXBPBJFOIOTJ-CQSZACIVSA-N 296.418 3.651 0 50 CHAA C[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@H]4[C@H]1[C@@H]1CC4=C6[C@]6(C)[C@@H]5[C@H]3[C@H]3[C@H]6[C@H]4[C@@H]1[C@H]32 257358583 VFOMBYVRTNSIGK-FWGPQPEISA-N 288.434 3.839 0 50 CHAA C[C@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 254814390 CJPFOFKWQJELAW-DWLZBLENSA-N 292.463 3.751 0 50 CHAA CC[C@H]1CCCN(C(=O)c2ccc(C(C)C)nc2O)CC1 933050273 MSJOMBWEZXQKMU-ZDUSSCGKSA-N 290.407 3.563 0 50 CHAA Oc1ncccc1-c1noc([C@@H]2C[C@H]2C2CCCCC2)n1 874435246 OXARPYFNCJBBGD-QWHCGFSZSA-N 285.347 3.521 0 50 CHAA Fc1cccc(-n2nc(C3CC3)nc2C2(C3CC3)CC2)c1 1875340648 LQWRLJAJIDPZLF-UHFFFAOYSA-N 283.350 3.725 0 50 CHAA c1ccc(CNCCc2cccc3cc[nH]c23)cc1 408514098 NTVZLUKOLJSCBW-UHFFFAOYSA-N 250.345 3.500 0 50 CHAA CCCc1cnc(C)nc1-c1cc(F)ccc1OC 1506415688 BORKIUMFIFIIMW-UHFFFAOYSA-N 260.312 3.552 0 50 CHAA O=C(Nc1ccc(Cl)cc1)c1c(F)cccc1F 3323225 BBRYXEGYUUQZIT-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA in-vitro Cc1cccnc1NC(=O)c1cc(Cl)cc(Cl)c1 12543313 KWQHVGMSIBFVGY-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA CCC(=O)N1CCC[C@@H](CCc2ccccc2C)C1 12712491 MLMVJWZQGFBZAT-HNNXBMFYSA-N 259.393 3.576 0 50 CHAA Cc1cc(C)c(/C=C2/SC(=S)N=C2O)c(C)c1 15933445 JHAHQBBMMGFVIS-IZZDOVSWSA-N 263.387 3.941 0 50 CHAA Cc1ccc2cccc(NC(=O)c3cccc(F)c3)c2n1 16348880 STRJPVLPFAXTQH-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA Cc1ccc([C@H](C)N(C)C(=O)c2cc(C)nc(O)c2)c(C)c1 330704419 JNBZHUJVCKHGSC-AWEZNQCLSA-N 298.386 3.546 0 50 CHAA CCCC[C@@H]1CN(Cc2cccc(O)c2)C[C@H](C(C)C)O1 1875249550 AHZJQCPVQDOQBG-QZTJIDSGSA-N 291.435 3.808 0 50 CHAA CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(C)cc1 11636837 WSNWGKWQJIXHSV-KRWDZBQOSA-N 299.370 3.800 0 50 CHAA c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1 2596144 PVWYURYCPBJONX-UHFFFAOYSA-N 286.385 3.564 0 50 CHAA COc1ccc(-c2nc3c(c(=S)[nH]2)CCCC3)cc1 6646792 RDWDPRMEXPJHCK-UHFFFAOYSA-N 272.373 3.694 0 50 CHAA CCC[C@@H](NCCN)c1ccc(Oc2ccccc2)cc1 2325822475 ZUELWDMCEMXCLZ-GOSISDBHSA-N 284.403 3.868 0 50 CHAA Cc1cc(N[C@H]2COc3c2ccc(Cl)c3Cl)cnn1 2325873470 IHQKEWBNWPRZKH-NSHDSACASA-N 296.157 3.637 0 50 CHAA Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1C 30588 JZBVBWJYZPQQBE-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA COc1ccccc1NC(=O)c1cccc(Cl)c1 126169 WSBUHLCNENMCJP-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA C[C@H]1CC[C@]2(C)c3c(c4ccccc4n3C)CCN2C1 229286 MSXQRQHGKWQLBE-SCLBCKFNSA-N 268.404 3.682 0 50 CHAA O=C(Nc1ccc(F)c(Cl)c1)c1cccc(F)c1 303987 XKFYPXNUXJRJID-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA Cc1ccc(NC(=O)NCc2ccccc2)c(C)c1 395260 NIVTZXFKQORAFR-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA O=C(NCc1cccnc1)Nc1cc(Cl)ccc1Cl 395473 LIIDYQRSXWHREP-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1C 465194 JZRVWERFZKKVPQ-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA biogenic Cc1cccc(CN2CC[C@H](c3ccccc3)CCC2=O)n1 2356141590 IDXWGTOGUXLBRR-QGZVFWFLSA-N 294.398 3.686 0 50 CHAA COc1cccc(NC(=O)c2ccc(C)c(C)c2)c1 2734127 XXFSZTQKCOKFDZ-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CCCCNCCCOc1ccc(Cl)cc1C 2931637 GPEZXYBODZYPLD-UHFFFAOYSA-N 255.789 3.807 0 50 CHAA COCCNCCCCOc1ccc(C(C)(C)C)cc1C 3002168 JNNFKZDVGSYCTJ-UHFFFAOYSA-N 293.451 3.688 0 50 CHAA CCOc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 3524091 WZHGHLYJWXJGDH-CQSZACIVSA-N 299.370 3.800 0 50 CHAA CCn1/c(=N/c2ccc(N(C)C)cc2)ccc2ccccc21 4773405 PYEOQYKMAWTFQR-FMQUCBEESA-N 291.398 3.960 0 50 CHAA Cc1ccc(F)cc1C(=O)Nc1ccnn1C1CCCC1 68741365 QLOHGBWRAHRVEW-UHFFFAOYSA-N 287.338 3.698 0 50 CHAA C[C@H](O)c1ccc(-c2cccc(-n3cccn3)c2)cc1 67975516 KVCZJIAMSXVKBB-ZDUSSCGKSA-N 264.328 3.593 0 50 CHAA C[C@H](NCc1cccc2ccccc12)[C@]1(C)CCCO1 252486016 HHDHAHFRPZZKNU-KSSFIOAISA-N 269.388 3.887 0 50 CHAA CCSc1sc(C(=O)OC)c2c1C(=O)CC(C)(C)C2 4284544 DGCDOLUIZCGQES-UHFFFAOYSA-N 298.429 3.802 0 50 CHAA Cc1nnc(-c2ccccc2-c2cccc(O)c2)s1 32541048 FITXGCWMDGNEEI-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA CCO[C@@H](C)c1nccn1CCSC(C)(C)C 239761019 CJEXPLBWDOEHDV-NSHDSACASA-N 256.415 3.512 0 50 CHAA Cc1cc(-c2cccc3ncccc23)nc(C)c1C(=O)O 220594314 LURADMNEELUEAT-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA Cc1ccccc1CC1(NC(=O)c2cccn2C2CC2)CC1 534662681 KYRNIBHWJDLBCE-UHFFFAOYSA-N 294.398 3.637 0 50 CHAA Cc1cc(NC[C@@H]2CCCCN2C)nc2cc(F)ccc12 823777903 RTZACZDWGTZYFU-AWEZNQCLSA-N 287.382 3.579 0 50 CHAA CC(C)(C)CC(=O)NOC/C=C/c1ccc(Cl)cc1 1875354940 UPHDGZLIUIBALZ-SNAWJCMRSA-N 281.783 3.837 0 50 CHAA O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1 80682 KOEYZMDJWQLPCX-ZHACJKMWSA-N 285.774 3.712 0 50 CHAA Cc1cc(Cl)ccc1O[C@H](C)c1n[nH]c(=S)n1C 17009089 FPEPBEYRTZLFDV-MRVPVSSYSA-N 283.784 3.580 0 50 CHAA in-vitro Cc1cc(OCc2ccccc2)cc(C)c1C(=O)O 5379061 CYARMRJPTUCTSC-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA C[C@H]1C[C@@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 13328146 MYNVDRYMKUQGCF-KXBFYZLASA-N 293.410 3.981 0 50 CHAA CCO[C@]12c3ccccc3O[C@H](C)[C@H]1C2(Cl)Cl 16134229 WOEPOBZPXSLMBU-GGZOMVNGSA-N 273.159 3.503 0 50 CHAA Cc1cccc(C)c1N[C@@H](C)c1nc(-c2ccncc2)no1 19838201 AKWKYGOSOMMZMY-ZDUSSCGKSA-N 294.358 3.922 0 50 CHAA COc1ccc2[nH]c3c(c2c1)CCN1C[C@@H]2CCCC[C@H]2[C@@H]31 247937542 HKCFIODYAGNXJQ-CFZJUORYSA-N 296.414 3.896 0 50 CHAA biogenic Cc1cc(C)nc(Cn2ccnc2[C@H](O)C2CCCCC2)c1 901578569 IUFLDYSCHHITHJ-QGZVFWFLSA-N 299.418 3.557 0 50 CHAA C[C@@H]1C[C@H](NC2CC3(CCCCC3)C2)c2nccn21 334987486 XHMRFOHMPYHBQE-OCCSQVGLSA-N 259.397 3.591 0 50 CHAA C[C@H]1CC[C@@](CO)(NCc2cccc(CC3CCC3)c2)C1 2325842200 RCCNBYGUVPVABC-HNAYVOBHSA-N 287.447 3.670 0 50 CHAA CC(=O)Oc1cc2c(C(C)=O)coc2c2ccccc12 36648 QQLNTDONMSVEFG-UHFFFAOYSA-N 268.268 3.714 0 50 CHAA Cc1ccccc1OCCn1c(C)nc2ccccc21 195551 LZHVORBBGKJMJF-UHFFFAOYSA-N 266.344 3.732 0 50 CHAA CN1CCC(N(C)C2CCC(c3ccccc3)CC2)CC1 220655 BLEKGXDDEFQFAU-UHFFFAOYSA-N 286.463 3.739 0 50 CHAA C[C@@H](NC(=O)N[C@H](C)c1ccccc1)c1ccccc1 397935 DECSQLJEZMEBEG-ZIAGYGMSSA-N 268.360 3.808 0 50 CHAA CCc1ccccc1NC(=O)COc1ccccc1Cl 398838 JIJMBGVXCNRDIJ-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 437208 GGTDINWDLOJZGT-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA CCc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 514222 IKQABUGDCUHBGM-UHFFFAOYSA-N 295.791 3.703 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1cccc(N)c1 3005477 UVELTHPUYZPJPI-UHFFFAOYSA-N 268.360 3.646 0 50 CHAA O=C(c1cc(F)cc(F)c1)c1cc(F)cc(Cl)c1 4253809 XFGRJWZHVBYIPC-UHFFFAOYSA-N 270.637 3.988 0 50 CHAA CCOc1c(Cl)cc(CNCc2ccco2)cc1OC 5019476 YTGBAFUXJSCZLJ-UHFFFAOYSA-N 295.766 3.630 0 50 CHAA C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccncc1 6715699 OWMRQAZBHSLNLE-CYBMUJFWSA-N 282.387 3.870 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1F 8481107 ZEQHBOJZQBAUJM-AWEZNQCLSA-N 291.297 3.761 0 50 CHAA CC[C@H](C)N(Cc1cccnc1)Cc1nc2ccccc2[nH]1 55088738 CEGDBOYIFAJGID-AWEZNQCLSA-N 294.402 3.759 0 50 CHAA COc1cc(OC)cc(-c2cccc([C@@H](C)N(C)C)c2)c1 65408578 HHUZQZJSDWZWKH-CYBMUJFWSA-N 285.387 3.993 0 50 CHAA S=C(Sc1nc2ccccc2[nH]1)N1CCCCCC1 71772519 GENRXDXJFKFGEH-UHFFFAOYSA-N 291.445 3.816 0 50 CHAA c1coc(CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c1 72165705 XWGGGNYLTWZKRT-AWEZNQCLSA-N 295.386 3.611 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2ccon2)C1 91779728 MVLQIJLXXDOMRB-INIZCTEOSA-N 276.380 3.550 0 50 CHAA CC[C@@](C)(NCc1cc(F)cc(F)c1)c1nccs1 162838336 DNKZTGXNJUQDEK-CQSZACIVSA-N 282.359 3.836 0 50 CHAA Fc1cccc(N2CCC(F)(F)C2)c1C(F)(F)F 169725642 CYGCRYWCFYPORD-UHFFFAOYSA-N 269.188 3.690 0 50 CHAA Cc1ccc(-c2noc([C@H]3CCCC[C@@H]3C)n2)cn1 331637170 IZXNAQGSBMZXMQ-GWCFXTLKSA-N 257.337 3.734 0 50 CHAA Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1Cc2ccccc2[C@@H]1C 335937462 ZLCOPGXWSOZXME-FZMZJTMJSA-N 297.402 3.624 0 50 CHAA CN(C(=O)c1ccc2cc[nH]c2c1)c1ccc2cc[nH]c2c1 352381036 NVCCXHSRFIFTCA-UHFFFAOYSA-N 289.338 3.926 0 50 CHAA Cc1nc([C@@H](C)N(C)C(=O)c2cc(Cl)c[nH]2)c(C)s1 426382674 KDDOAXQODCZQOV-SSDOTTSWSA-N 297.811 3.575 0 50 CHAA CCc1nn(C)cc1-c1cccc([C@@H](C)N2CCCC2)c1 426407711 VTDIXGMAJSMPCP-CQSZACIVSA-N 283.419 3.806 0 50 CHAA CC[C@@H](C)C(=O)Nc1ccccc1NC(=O)C(C)(C)C 952985783 HDWKFJLXNQOROX-LLVKDONJSA-N 276.380 3.656 0 50 CHAA CCc1ccc2ccccc2c1CN[C@@H](C)c1nnc(C)o1 1341075076 BTWWBQPPCFOVDP-LBPRGKRZSA-N 295.386 3.944 0 50 CHAA c1ccc(-c2nnc3n2CCCC[C@H]3C2CCOCC2)cc1 1616037477 BUWUDXNIWPGEHE-INIZCTEOSA-N 297.402 3.639 0 50 CHAA C[C@@H]1C[C@H](n2ccnc2-c2cccc(Cl)c2)CCN1C 1857734499 UGFIFYOPPANHSL-IUODEOHRSA-N 289.810 3.859 0 50 CHAA Cn1ccc2ccn(Cc3ccc(C4CCC4)cc3)c(=O)c21 2325750022 IPIWYTPDRYNNDT-UHFFFAOYSA-N 292.382 3.656 0 50 CHAA CCO[C@H](C)c1ccc(-c2cnn(CC)c2C)cc1 2356169937 MXUIDCCNOYRROI-CYBMUJFWSA-N 258.365 3.976 0 50 CHAA CC(C)CNC(=O)C1c2ccccc2Oc2ccccc21 30233 UPNYIVQEEFNCIR-UHFFFAOYSA-N 281.355 3.696 0 50 CHAA Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1 358993 SKKMURHUNFVROZ-UHFFFAOYSA-N 276.719 3.633 0 50 CHAA Cc1cc(C)cc(NC(=O)COc2ccc(C)cc2C)c1 362532 OFLVEVHAWJHULG-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccccc1 525800 SGZAOMHFLBEEGH-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA biogenic Cc1ccc(NC(=O)[C@H](C)Sc2ccccn2)cc1 616998 PGBHEVFWEBULBQ-LBPRGKRZSA-N 272.373 3.509 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)c1cccc(F)c1 1060729 LJXYTXMEROHGOQ-INIZCTEOSA-N 271.335 3.577 0 50 CHAA CCCCOc1cc(C)cc2oc(=O)c3c(c12)CCC3 1797597 KZLVJYGSRRDSBV-UHFFFAOYSA-N 272.344 3.769 0 50 CHAA CCCn1c(S)nnc1-c1csc(C(C)C)c1 2569135 CGECXLADZSPDOM-UHFFFAOYSA-N 267.423 3.829 0 50 CHAA CC(=O)c1ccc(NC(=O)c2sccc2C)cc1 3347008 OHEWCPWNBKFFNL-UHFFFAOYSA-N 259.330 3.511 0 50 CHAA CCOc1cc(CNC2CCCCCC2)ccc1OC 4744011 ANNGMXZTYYGLKK-UHFFFAOYSA-N 277.408 3.906 0 50 CHAA Cc1ccc(-c2ccc(CNc3ncn[nH]3)o2)cc1Cl 4999804 FSTSYSAVDHAECN-UHFFFAOYSA-N 288.738 3.639 0 50 CHAA CCOC(=O)C(F)(F)c1ccc(Cl)c(Cl)c1 5854859 GEGREBJUAOJJTH-UHFFFAOYSA-N 269.074 3.648 0 50 CHAA COc1ccc(C=Nc2ccc(/C=C/C(=O)O)cc2)cc1 8617542 UIELBEHBZKVMEI-XOCFQZNGSA-N 281.311 3.544 0 50 CHAA CCOCCOc1ccc(NC(=O)c2ccc(C)cc2)cc1 9878390 LCJJXDPPNXBRLI-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(Cl)cc1Cl 19771276 GMBQVXMEPMJXFC-NHYWBVRUSA-N 299.245 3.662 0 50 CHAA c1csc(CN2CCc3c([nH]c4ccccc34)C2)c1 22780133 BBEWDQCNWQQUEP-UHFFFAOYSA-N 268.385 3.788 0 50 CHAA CSC[C@@H](C)N1CCC(Cc2ccccc2)CC1 32517924 UTOTXZNPHJHVBW-CQSZACIVSA-N 263.450 3.693 0 50 CHAA CCOc1cc(Br)ccc1Br 40571494 WFYFWORNQQUPTI-UHFFFAOYSA-N 279.959 3.610 0 50 CHAA in-vitro CCSc1ccccc1NC(=O)c1cscn1 62659277 PJBQLSNDUWKTGU-UHFFFAOYSA-N 264.375 3.507 0 50 CHAA COC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1Cl 97757001 LVPAGSPOWMZWDT-UHFFFAOYSA-N 288.730 3.996 0 50 CHAA CCc1nnc([C@H](C)N[C@@H]2CCC[C@@H]2c2ccccc2)o1 133978939 JQONQGZWOCILMU-NWANDNLSSA-N 285.391 3.619 0 50 CHAA C[C@@H]1CCCc2ccccc2[C@H]1Nc1ncccn1 170596138 AFSWDQXCLCDUHO-DOMZBBRYSA-N 253.349 3.602 0 50 CHAA CCN(Cc1ccc(C(=O)N(CC)C2CC2)cc1)C(C)C 195259581 DLTSYZIWUDYPSQ-UHFFFAOYSA-N 288.435 3.541 0 50 CHAA CCSCc1ccc(C(=O)O[C@@]2(C)CCSC2)cc1 225607045 AZNFNGIOGDJBFO-HNNXBMFYSA-N 296.457 3.992 0 50 CHAA CC1(C)C[C@@H](c2nc(C3CC3)no2)c2ccccc2O1 351182188 KFUYSDJACQSHGP-GFCCVEGCSA-N 270.332 3.640 0 50 CHAA CCN1C(=O)C(C)(C)N[C@@H]1c1ccccc1-c1ccccc1 877860308 MMIPUEOZYIOQGM-KRWDZBQOSA-N 294.398 3.583 0 50 CHAA c1ccc2c(c1)SC[C@H]2Nc1ncc2ccccc2n1 1875288465 FPRBKOJGAVLMAE-CQSZACIVSA-N 279.368 3.889 0 50 CHAA CC[C@@H](C(=O)Nc1ccc(C(=O)OC)cc1)c1ccccc1 30786 RZKRDFDQSKOWQV-MRXNPFEDSA-N 297.354 3.606 0 50 CHAA O=C(O)c1cccc(Nc2nc(-c3ccccn3)cs2)c1 88261 AHNQVGWWBKRTON-UHFFFAOYSA-N 297.339 3.647 0 50 CHAA COc1cc2c(cc1OC)[C@H](c1ccc(C)cc1)N(C)CC2 197216 BGLDTMLFNFLJDH-IBGZPJMESA-N 297.398 3.590 0 50 CHAA COc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1 209679 UDUPAJDDKKRWGU-UHFFFAOYSA-N 281.355 3.826 0 50 CHAA Cc1c(C=O)c2cc(OCc3ccccc3)ccc2n1C 608701 XYIAYVVMANDBSV-UHFFFAOYSA-N 279.339 3.878 0 50 CHAA CC(C)(C)C1CCC(C(=O)Nc2cccnc2)CC1 1054759 QVYKBDRYQQEXDD-UHFFFAOYSA-N 260.381 3.873 0 50 CHAA O=Cc1ccc(OCCOc2cccc3cccnc23)cc1 4869268 PVKKTKYIADJSAX-UHFFFAOYSA-N 293.322 3.505 0 50 CHAA FC(F)(F)c1cccc(OCCN2CCCCCC2)c1 4978776 SWBBGLKFCQPBMM-UHFFFAOYSA-N 287.325 3.960 0 50 CHAA C/C=C(\C)c1c(-c2ccccc2)ncn1[C@H]1CCNC1 65380277 DHKPDMZXVPQYBR-TVBJEHIUSA-N 267.376 3.508 0 50 CHAA O=C(CSc1ccccn1)Nc1ccc2ccccc2c1 37868725 KYBBLWAQUBGHLY-UHFFFAOYSA-N 294.379 3.966 0 50 CHAA Clc1ccccc1-c1nc2ccnc(Cl)c2[nH]1 39270819 NGCHWEIPUJGEFX-UHFFFAOYSA-N 264.115 3.932 0 50 CHAA CCn1cc(CN2CC[C@H](c3cccc(Cl)c3)C2)cn1 216531091 UMWOUEJUOAOCGC-HNNXBMFYSA-N 289.810 3.546 0 50 CHAA C[C@H]1C=C[C@@H](C)[C@]23COC[C@]12CCc1ccccc13 43762075 UQMXLJJIIJHIJU-JFTQMJAMSA-N 254.373 3.729 0 50 CHAA CC(C)n1cc(CN(C)Cc2ccc3c(ccn3C)c2)cn1 223149312 XXRQYTNCMZQQHK-UHFFFAOYSA-N 296.418 3.588 0 50 CHAA COC(=O)C[C@H](C)N(Cc1ccccc1)Cc1ccccc1 97844350 WLFQLYRDPDIREX-INIZCTEOSA-N 297.398 3.640 0 50 CHAA O[C@@]1([C@@H](c2ccccc2)c2ccccn2)C[C@H]2CC[C@H]1C2 257358433 UKDCMSHMZOGCPU-CBVHJVASSA-N 279.383 3.765 0 50 CHAA C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 257345890 MGZZPWXYQSLHGQ-KMSCNQLFSA-N 292.463 3.751 0 50 CHAA CCCCN(C)CCNc1cccc2ccccc12 96026727 GVINVNUBPWQGJG-UHFFFAOYSA-N 256.393 3.984 0 50 CHAA O=C(C[C@@H]1C=CCC1)Nc1ccccc1CN1CCCC1 828075108 LSSILCAAVZJITP-OAHLLOKOSA-N 284.403 3.577 0 50 CHAA Cc1cccc(CNc2ncnc3ccc(C)cc23)c1 170638249 KIAZWWHANSDQOD-UHFFFAOYSA-N 263.344 3.859 0 50 CHAA CC(C)(C)c1cc(=O)n(Cc2cccc(C(F)F)c2)cn1 585084790 IVDVJGWNADMRKC-UHFFFAOYSA-N 292.329 3.527 0 50 CHAA Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1 476510 VSVLFRPQQUCSIR-LHNRBYRGSA-N 265.356 3.886 0 50 CHAA O=C(O)c1ccc(OCc2cccc(Cl)c2)cc1 2599142 QMXPJNHJNFUZAT-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA in-vitro CCc1noc(C)c1C(=O)Nc1ccc(C(C)C)cc1 13326511 OZIKOMAULOBRLW-UHFFFAOYSA-N 272.348 3.921 0 50 CHAA CCOc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 12137616 GUSDQVYSNRKDAX-ZDUSSCGKSA-N 269.344 3.576 0 50 CHAA COc1ccc(Cl)cc1C[C@H]1C(=O)Nc2ccccc21 15017892 OTXYFXMFWADZGW-CYBMUJFWSA-N 287.746 3.627 0 50 CHAA c1cnc(N2CCCCCCC2)c(CNCc2ccoc2)c1 15065433 XUUDQIXBXLAJJM-UHFFFAOYSA-N 299.418 3.735 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1 473498 SOUMWBVJKDSJFP-UHFFFAOYSA-N 289.400 3.919 0 50 CHAA CC(C)n1cc(NC(=O)c2cc(F)c(F)cc2Cl)cn1 4721616 MNOXHORUQWRYNH-UHFFFAOYSA-N 299.708 3.648 0 50 CHAA C[C@@H](NCCCn1ccnc1)c1cccc2ccsc12 2325744469 NMFPRFWZMUAAKD-CYBMUJFWSA-N 285.416 3.839 0 50 CHAA Cc1cc(C)c(NC(=O)Cn2cnc3ccccc32)c(C)c1 107199 DMMSDINROWABJK-UHFFFAOYSA-N 293.370 3.600 0 50 CHAA CC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 133139 ZXVJPUYKEKUKPQ-UHFFFAOYSA-N 279.295 3.888 0 50 CHAA OCc1ccc(OCc2ccc(Br)cc2)cc1 167690 OTVMJMAYIKRTIB-UHFFFAOYSA-N 293.160 3.520 0 50 CHAA CCC(=O)Nc1ccc(NCc2ccccc2C)cc1 360484 RTJQSSDNHOAKCA-UHFFFAOYSA-N 268.360 3.956 0 50 CHAA CCSc1ccc(NC(=O)Cc2ccccc2)cc1 614269 BEMPRPYIPBWJBP-UHFFFAOYSA-N 271.385 3.980 0 50 CHAA Cc1ccccc1N[C@H]1SC(=O)N(c2ccccc2)C1=O 4748379 QURQSALPGFMTFN-AWEZNQCLSA-N 298.367 3.633 0 50 CHAA CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C)s2)C1=O 4845814 KJDJXRKPJIZAIF-XAPLUZPNSA-N 281.402 3.891 0 50 CHAA CCCCCCCCCCS[C@H](CC(=O)O)C(=O)O 103007669 NKXVVHDQBZYSRK-GFCCVEGCSA-N 290.425 3.788 0 50 CHAA Cc1cc2c[nH]nc2cc1NC(=O)C[C@H]1CCC[C@H]1C 347701811 DCJDOGHUKLMXLT-ZYHUDNBSSA-N 271.364 3.636 0 50 CHAA Cc1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1C 10404051 JGTBQZQXBCZXLL-UHFFFAOYSA-N 297.354 3.603 0 50 CHAA C/C(=C\c1ccco1)[C@H]1CC(=O)Nc2cc3[nH]ncc3cc21 65529683 MQTOBRXSVVLFTN-ZQNFCJTASA-N 293.326 3.685 0 50 CHAA Cc1ccsc1CN(C)[C@@H](C)c1c(C)n[nH]c1C 67726758 OOEYUVJTYJBOES-LBPRGKRZSA-N 263.410 3.589 0 50 CHAA Cc1cc(S(=O)(=O)Nc2c(C)cccc2C)ccc1F 67630449 ZQSWVBATBMTQBL-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA C[C@@H](Nc1ccc2cc[nH]c2n1)c1nc2ccccc2[nH]1 72150632 OIOIYLXBSAXPRW-SNVBAGLBSA-N 277.331 3.612 0 50 CHAA CCN(CC)C(=O)[C@H](Oc1ccccc1)c1ccccc1 71771227 UVCMEEAYBPEOIN-QGZVFWFLSA-N 283.371 3.675 0 50 CHAA CC(C)Nc1ccnc(-c2cc3ccccc3o2)n1 215431597 OCEAKXOBVWJIIW-UHFFFAOYSA-N 253.305 3.710 0 50 CHAA CC1(C)CN(Cc2ccc([C@H]3CCCCO3)s2)CCO1 216038931 JJGRSVGETZRJNR-CQSZACIVSA-N 295.448 3.601 0 50 CHAA Cc1ncsc1CNc1cncc(-c2cccs2)n1 338665244 UWSKGMUDHOSRRU-UHFFFAOYSA-N 288.401 3.582 0 50 CHAA C[C@H](NCc1ccc(C(=O)O)cc1)[C@H](C)c1ccccc1 263571794 JXMONZFFAVBJFX-KBPBESRZSA-N 283.371 3.667 0 50 CHAA c1ccc2ncc(-c3cc(N4CCCCC4)ncn3)cc2c1 426471626 QTWNPDQVPGMDOQ-UHFFFAOYSA-N 290.370 3.682 0 50 CHAA CC(C)Oc1ccc(Cl)cc1-c1cc(CO)ccn1 97619532 XLJBSXUZLGGUGI-UHFFFAOYSA-N 277.751 3.682 0 50 CHAA CCC(=O)NCc1cccc(-c2cccc3ncccc23)c1 96133431 AKWYXJCSEUSCDK-UHFFFAOYSA-N 290.366 3.928 0 50 CHAA CN(Cc1cccc(O)c1Cl)C[C@H]1CC1(C)C 584898045 UUGRBUUNINZNAG-LLVKDONJSA-N 253.773 3.524 0 50 CHAA Cc1cc(NC[C@H]2CCCCN2C)nc2cc(F)ccc12 823777906 RTZACZDWGTZYFU-CQSZACIVSA-N 287.382 3.579 0 50 CHAA O=C1CCCc2c(cccc2-c2ccc3c(c2)COCC3)N1 1875283099 GEPQXCIKIVBCMO-UHFFFAOYSA-N 293.366 3.701 0 50 CHAA CC(C)(C)CCCOC(=O)c1ncnc2sccc12 1327165732 WFMQDTHDKCDKIO-UHFFFAOYSA-N 278.377 3.674 0 50 CHAA CCCc1cc(-c2cc(Cl)c(O)cc2F)nc(C)n1 1245669128 MFYYVHHEUFLGLG-UHFFFAOYSA-N 280.730 3.903 0 50 CHAA CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccsc1 170618137 RYAQZYYKJIGMKP-CYBMUJFWSA-N 276.386 3.507 0 50 CHAA CC[C@H](C)N(Cc1ccsc1)C(=O)C1CC=CC1 1506420852 DBUHGMZMBSAPRB-LBPRGKRZSA-N 263.406 3.841 0 50 CHAA CCOC(=O)c1csc(Cc2ccc(Cl)cc2)n1 1406910 BJBXWUQUHVRTIS-UHFFFAOYSA-N 281.764 3.564 0 50 CHAA in-vitro Cc1ncc(Cl)c(NCCCc2nc(C)c(C)s2)n1 1772703917 NYFGRNBWEGCALL-UHFFFAOYSA-N 296.827 3.556 0 50 CHAA CC(C)(C)c1nc(Cc2ccc(Cl)cc2)no1 5044379 YAFKKKGPCUIQBK-UHFFFAOYSA-N 250.729 3.611 0 50 CHAA O=C(OCc1ccccc1)N1CC=Cc2ccccc21 5933532 NXWWSYGSSAHNRR-UHFFFAOYSA-N 265.312 3.857 0 50 CHAA CC(C)(C)c1cc(NC(=O)c2ccc(Cl)s2)no1 12381619 AOFOXNBSOQTNII-UHFFFAOYSA-N 284.768 3.939 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)N[C@H](C)c2ccccc2)cc1 16552487 KBZRAXWEBITPRN-HUUCEWRRSA-N 283.371 3.640 0 50 CHAA CCCOc1ccc(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1 18008611 IFLZVSATFMMUOE-OKILXGFUSA-N 275.392 3.879 0 50 CHAA CN(C(=O)c1cc(Cl)ccc1F)[C@H]1CCOC(C)(C)C1 223628644 AYESIOREFONAKC-NSHDSACASA-N 299.773 3.509 0 50 CHAA Cc1ccccc1NC(=O)[C@H]1[C@H]2CCCCC=C[C@@H]21 4525179 RNYCSAMRETXICK-OFQRWUPVSA-N 255.361 3.926 0 50 CHAA aggregator CN(C(=O)c1cc2c(s1)CC(C)(C)C2)C1(C)CCC1 2325873331 DEPZRNONMIKNQY-UHFFFAOYSA-N 277.433 3.888 0 50 CHAA O=C(Nc1ccccc1O)c1ccc(Cl)cc1Cl 225737 HGNVTWLOUXXFJN-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA COc1ccccc1C(=O)Nc1cccc(Cl)c1C 298860 IRSXDGRMSFZXMY-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccc2ccccc12 341414 IJHXQOHCEWIYQS-CABCVRRESA-N 297.354 3.669 0 50 CHAA COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 815023 KDWYGVPZBFLIAF-UHFFFAOYSA-N 294.310 3.603 0 50 CHAA Cc1ccc2nc(-c3ccccc3O)c(C)c(C(=O)O)c2c1 1457153 ADXUXAUDSZIRHI-UHFFFAOYSA-N 293.322 3.922 0 50 CHAA O=C(c1ccc(Cl)cc1)c1cc(F)c(F)c(F)c1 2378490 HSAXKZYYPDQFHA-UHFFFAOYSA-N 270.637 3.988 0 50 CHAA COc1ccc(Br)c(C(=O)c2ccccc2)c1 2567543 GVWLVBMHNRWWTI-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA CC1(C)CC(NC2C3CC4CC(C3)CC2C4)CC(C)(C)N1 3683721 XNKNRVLDHOFSNJ-UHFFFAOYSA-N 290.495 3.710 0 50 CHAA O=C(Oc1ccc(Cl)cc1)c1ccc(F)cc1 4071341 VLYRVRIHPWDBGZ-UHFFFAOYSA-N 250.656 3.698 0 50 CHAA O=C(/C=C/c1ccccc1)OCc1cnc(Cl)s1 6222576 PRJXJIYQIVUYQR-VOTSOKGWSA-N 279.748 3.553 0 50 CHAA COc1ccc(C(=O)Nc2c(F)cccc2F)cc1C 13945956 QNXWWKPUFIMGSI-UHFFFAOYSA-N 277.270 3.534 0 50 CHAA Cn1ncc(Cl)c1[C@@H]1CCCCCN1C(=O)C(C)(C)C 19081403 KNACZPKXIUZMCI-LBPRGKRZSA-N 297.830 3.563 0 50 CHAA C[C@@H](NCc1ccc(Cl)cc1)[C@@H](O)c1ccccc1 19871873 IIIZQVIHVSROJK-MLGOLLRUSA-N 275.779 3.552 0 50 CHAA Cc1c(Cl)cccc1NC(=O)C(C)(C)Br 71647468 DWKBYQVMIDWPLI-UHFFFAOYSA-N 290.588 3.760 0 50 CHAA CC[C@@H]1CN(Cc2ccc(Cl)cc2F)CCN1C(C)C 72130667 ZOEKNZBEPVHGCM-OAHLLOKOSA-N 298.833 3.784 0 50 CHAA Cc1nccnc1[C@H](C)NCc1ccc(C2CC2)cc1F 293716725 PGYUUKZBOSTEQF-LBPRGKRZSA-N 285.366 3.652 0 50 CHAA Cc1cc(C)c(NC(=O)NC[C@@H]2CCCOC2)c(Cl)c1 299774651 HJDMMIGKASLVDR-LBPRGKRZSA-N 296.798 3.505 0 50 CHAA Cc1cc(-c2ccc(-c3ccc(F)cc3)nn2)ccc1O 534648501 ILHMOZZRPXFGPP-UHFFFAOYSA-N 280.302 3.964 0 50 CHAA Nc1ccc(Cl)cc1-c1ccnc(C(F)F)c1 725273446 DBXDPTLREVYEJX-UHFFFAOYSA-N 254.667 3.922 0 50 CHAA O=C(CC1=CCCC1)N1CCCC[C@H]1c1ccccn1 1857690449 DEBODPPUSLVYSO-INIZCTEOSA-N 270.376 3.636 0 50 CHAA CC(C)c1cccc(N(C)Cc2ncc([C@@H](C)O)s2)c1 1875260727 ZSZGGDIPKHCKFF-GFCCVEGCSA-N 290.432 3.956 0 50 CHAA FC(F)Oc1cccc(-c2ocnc2CC2CC2)c1 2356146144 UIOVXCCIZFUFOQ-UHFFFAOYSA-N 265.259 3.896 0 50 CHAA CCOc1ccc(/C=C/C(=O)Oc2ccccc2)cc1 144484 AFDASBLGISAGMD-JLHYYAGUSA-N 268.312 3.704 0 50 CHAA O=C(c1sc2ccccc2c1Cl)N1CCCC1 176232 RJDSNCQMQAZJON-UHFFFAOYSA-N 265.765 3.791 0 50 CHAA C[C@@H](Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 182670 UCHLBQBKXVDILA-INIZCTEOSA-N 298.405 3.579 0 50 CHAA CC(C)c1ncc([C@@H](O)c2cccc3ccccc23)n1C 237918 DZXMDRKTDSUFCX-KRWDZBQOSA-N 280.371 3.778 0 50 CHAA C[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccccc1 361359 BNMXUBFIKPMVMY-LLVKDONJSA-N 258.296 3.708 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(C)c1 362307 KNUDYPWOUJPHIU-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CC[C@H]1C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1 376942 FVNKTZFGKSBVOK-CABCVRRESA-N 286.371 3.830 0 50 CHAA COc1cccc(NC(=O)O[C@@H]2CCCC[C@H]2C)c1 395381 KCRUFKGLTRNCCF-BXUZGUMPSA-N 263.337 3.822 0 50 CHAA O=C(Nc1ccccc1F)[C@@H]1C[C@@H]1c1ccccc1 476201 ZMHIQXKHZYWCKC-CHWSQXEVSA-N 255.292 3.568 0 50 CHAA O=c1[nH]c(-c2ccsc2)nc2sc3c(c12)CCCC3 609645 NUVCDGVEMZTZFY-UHFFFAOYSA-N 288.397 3.592 0 50 CHAA COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2C)c1 1176887 LHXVTVYTIGHLHU-ZDUSSCGKSA-N 299.370 3.503 0 50 CHAA CCCCOCCCNC(=O)[C@@H](CC)c1ccccc1 2739423 ICTZQYXREBEBHG-INIZCTEOSA-N 277.408 3.503 0 50 CHAA CCCNCCOC(c1ccccc1)c1ccccc1 4167791 HYDMCDFIOVNGDG-UHFFFAOYSA-N 269.388 3.792 0 50 CHAA COc1cc(CNC2CCCCCCC2)cc(OC)c1 4989403 BUMUXXXVACNWMV-UHFFFAOYSA-N 277.408 3.906 0 50 CHAA Cc1oc2ncnc(NC3CCCCCC3)c2c1C 5348045 LZCCEMHODZWSQD-UHFFFAOYSA-N 259.353 3.974 0 50 CHAA CC(C)COc1ccccc1NC(=O)Cc1ccccc1 8723094 YWIFFKHIXCXNAE-UHFFFAOYSA-N 283.371 3.903 0 50 CHAA Cc1oc(-c2cccc(F)c2)nc1CN(C)C(C)C 11813467 GYZPGUBXXLNQJK-UHFFFAOYSA-N 262.328 3.629 0 50 CHAA O=C(O)c1cccc(OCc2c(F)cccc2Cl)c1 11954177 RYJJJGDDMYRRGZ-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA Cc1[nH]c2ccc(CN[C@H](C)Cc3cccnc3)cc2c1C 12431336 AVMKMXYQDMMCFE-CYBMUJFWSA-N 293.414 3.901 0 50 CHAA Cc1ccc(CN2CCC[C@@H](N(C)Cc3ccccc3)C2)o1 20781562 VTPNQZRQFKQRMO-GOSISDBHSA-N 298.430 3.684 0 50 CHAA CCCCc1ccc(C(F)(F)C(=O)OCC)cc1 31829523 FEEVNRHGNOPKOM-UHFFFAOYSA-N 256.292 3.684 0 50 CHAA Cc1cc(Cl)c2ccc(Br)cc2n1 32099604 FJDVKITWPOOYSP-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro Cc1cc2c(c(-c3ccccc3Cl)c1)O[C@H](CN)C2 67955433 IDUSADGOTJBJQJ-LBPRGKRZSA-N 273.763 3.578 0 50 CHAA FC(F)(F)c1cccc(CC[C@H]2CCCNC2)c1 71576256 HMUYPMAEDRTJSR-GFCCVEGCSA-N 257.299 3.638 0 50 CHAA Cc1cc(C2CCC2)nc(NCc2cc(C(C)C)no2)n1 71762095 IXFVESQEUQOZHD-UHFFFAOYSA-N 286.379 3.776 0 50 CHAA COc1cccc(C(=O)[C@@H](C)CN(C)Cc2ccccc2)c1 77028761 LPCUZXHCGXGQPJ-HNNXBMFYSA-N 297.398 3.646 0 50 CHAA O=C1CCCC[C@@]1(NCC1CC1)c1ccccc1Cl 96027869 YFQQMKUESHERIX-MRXNPFEDSA-N 277.795 3.678 0 50 CHAA Cc1occc1[S@](=O)[C@H](C)c1ncc(C(C)(C)C)o1 170606445 NLBCWBDYOYMTSP-GIGQVBGESA-N 281.377 3.742 0 50 CHAA CC[C@@H](NC[C@@H](O)c1ccccc1F)c1ccccc1F 180189230 IQYOOCSWIKIKGJ-IAGOWNOFSA-N 291.341 3.739 0 50 CHAA CC(C)(C)C1CCN(C(=O)c2ccnc3ccncc23)CC1 225576731 ABDUMOGUZDZDJP-UHFFFAOYSA-N 297.402 3.528 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2N 245229300 SXFQJBRXNODJBV-LPJTWDLVSA-N 289.463 3.637 0 50 CHAA biogenic CC1(CNC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)CCC1 252527699 DEFCYPRLUQZTGK-JTQLQIEISA-N 292.345 3.549 0 50 CHAA C[C@@H]1CC[C@@H]2[C@H](C1)C2(Br)Br 257359298 ZKKZGKGYJKYXDZ-QYNIQEEDSA-N 267.992 3.539 0 50 CHAA O=C(c1cc(C2CC2)no1)N(c1ccccn1)C1CCCC1 328612826 PTQOEMXEQZZVLE-UHFFFAOYSA-N 297.358 3.536 0 50 CHAA CCCOC[C@H]1CCN(Cc2ccc(F)cc2Cl)C1 670446924 CJBBQAGCMCAOBX-LBPRGKRZSA-N 285.790 3.728 0 50 CHAA c1ccc([C@H]2CCN(Cc3cnc4ccccc4c3)C2)nc1 798964748 MUABLQLHGKQMKC-KRWDZBQOSA-N 289.382 3.619 0 50 CHAA CC[C@H](NC(=O)[C@@]12CCCC[C@H]1C2)c1ccccc1OC 828118039 PNIZRJMQRNJZST-DHSIGJKJSA-N 287.403 3.843 0 50 CHAA FC12C[C@H]3C[C@@H](C1)CC(NCc1ccccc1)(C3)C2 888095748 ALFAXGLVTDBHMM-RYTJFDOTSA-N 259.368 3.837 0 50 CHAA CC1(NC(=O)CC23CC4CC(CC(C4)C2)C3)CCC1 952981634 MVFXDHFSNMGLAF-UHFFFAOYSA-N 261.409 3.652 0 50 CHAA Cc1cnccc1CNc1ccnc2ccsc12 1875272536 YTTCQXXKPOISJX-UHFFFAOYSA-N 255.346 3.612 0 50 CHAA O=C(c1cccs1)N(Cc1ccccc1)c1ccccn1 29371 AVNHLGOIGSJODA-UHFFFAOYSA-N 294.379 3.990 0 50 CHAA CC(C)CNc1ncnc2sc3c(c12)CCCC3 41567 NLTAGEKHOLXULU-UHFFFAOYSA-N 261.394 3.638 0 50 CHAA CCc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1 129412 IJSRFKFAKFJEPF-UHFFFAOYSA-N 284.355 3.850 0 50 CHAA O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F 339539 CWVRUDVYHGCAGU-UHFFFAOYSA-N 284.334 3.678 0 50 CHAA C[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2)C1 396449 RQFMTTGJTNJNCD-SNVBAGLBSA-N 252.745 3.604 0 50 CHAA COc1ccc(CNC(=O)c2cccc3ccccc23)cc1 408047 JSDAODBUGUALON-UHFFFAOYSA-N 291.350 3.778 0 50 CHAA CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1 410325 XGUKOPOXWOJRCH-UHFFFAOYSA-N 259.736 3.612 0 50 CHAA CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 557983 WBTXISAGTSSXRS-UHFFFAOYSA-N 286.297 3.654 0 50 CHAA Clc1cccc(N2CCN(C[C@H]3CC=CCC3)CC2)c1 753464 KFKMYTIGQRGQPI-HNNXBMFYSA-N 290.838 3.818 0 50 CHAA COc1c(F)c(F)c2c(c1F)Oc1ccccc1N=C2 4727202 OCQBPSOCSKKDKB-UHFFFAOYSA-N 279.217 3.969 0 50 CHAA COc1ccccc1C(=O)OCc1c(F)cccc1Cl 5059951 ABXYFZXGCUAEKX-UHFFFAOYSA-N 294.709 3.845 0 50 CHAA COc1ccccc1NC(=O)Nc1cc(C(C)(C)C)on1 6323308 HIRAZGVDWGINRA-UHFFFAOYSA-N 289.335 3.625 0 50 CHAA CC(C)COc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1 7184317 GLFHMCLGMCCZRP-CQSZACIVSA-N 298.386 3.607 0 50 CHAA C[C@@H]1Cc2cc([C@@H](N)CCc3ccccc3)ccc2O1 22078690 VUEKMEXVKPGTAQ-DYVFJYSZSA-N 267.372 3.643 0 50 CHAA Cc1cccc(N(C)C(=O)c2ccc(C(C)C)cc2)n1 118624465 WRACZNJPJGFCRE-UHFFFAOYSA-N 268.360 3.790 0 50 CHAA Cc1nc(CCN2CCCC[C@@H]2c2ccccn2)cs1 244594262 DJKYABVHSLNYFF-MRXNPFEDSA-N 287.432 3.616 0 50 CHAA FC(F)(F)c1ccnc(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)n1 247640647 HEGLBDWSXKEASE-CSYMLDBXSA-N 297.324 3.732 0 50 CHAA C[C@]1(CN)CCN(Cc2cccc(Oc3ccccc3)c2)C1 262552027 SOXKONKWCCAMPQ-LJQANCHMSA-N 296.414 3.650 0 50 CHAA CC(C)c1cc(=NCc2cnc(C(C)(C)C)s2)[nH]o1 330692257 ZRSUJJQFRXZRBT-UHFFFAOYSA-N 279.409 3.586 0 50 CHAA CO[C@@H](C)c1ccc(-c2cc(C)c(C)nc2O)cc1 426368294 KTNGJDTXIAJBFO-LBPRGKRZSA-N 257.333 3.778 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)NC2(C)CCC2)c(C)c1 534675406 NWJNWGMPHMZHPI-CYBMUJFWSA-N 260.381 3.606 0 50 CHAA Cc1ncsc1CN[C@H](C)CC[C@H]1CC1(Cl)Cl 888098623 LYWUKFHPZQCABQ-SCZZXKLOSA-N 293.263 3.904 0 50 CHAA Cc1cnc(CN(C)C[C@]2(c3ccccc3)CC2(C)C)[nH]1 952979446 OCKALNFLUHNKAR-SFHVURJKSA-N 283.419 3.518 0 50 CHAA CCCCN(Cc1cccc(Cl)c1)C(=O)c1cn[nH]c1 1506407602 XKTWNRYMBLGCSO-UHFFFAOYSA-N 291.782 3.506 0 50 CHAA CCCCN(Cc1ccsc1)C(=O)c1ccn(C)c1C 1506418475 QCIUBECYRMLIDG-UHFFFAOYSA-N 290.432 3.838 0 50 CHAA Cc1nc2cc(-c3ccc(O)c(C)n3)ccc2s1 1875245961 UUGKMMCNBRLPDH-UHFFFAOYSA-N 256.330 3.681 0 50 CHAA COc1cccc([C@@H]2CC(=O)Nc3cc(C)c(C)cc32)c1 36530 FKFAALVXZXNOBT-HNNXBMFYSA-N 281.355 3.786 0 50 CHAA O=C(/C=C/c1ccc(Cl)cc1)NCc1ccccc1 47629 WRTBQEWAUMTZSS-DHZHZOJOSA-N 271.747 3.670 0 50 CHAA biogenic Cc1cc(O)cc(C)c1NC(=O)c1cccc(Cl)c1 92394 HGDCIKSEEQWXNW-UHFFFAOYSA-N 275.735 3.915 0 50 CHAA COc1cccc(CN[C@@H]2CCCc3ccccc32)c1OC 228075 BVXPLFANJOANFL-QGZVFWFLSA-N 297.398 3.871 0 50 CHAA COc1ccc(CCCC(=O)NC2CCCCC2)cc1C 237625 QCWQXBUIHFWRBC-UHFFFAOYSA-N 289.419 3.775 0 50 CHAA Cc1cccc(NC(=S)NC2CCCCC2)c1C 300987 UDKNHXGZZORCMP-UHFFFAOYSA-N 262.422 3.923 0 50 CHAA biogenic CCc1cccc(C)c1NC(=O)NCc1ccccc1 397065 KXTYNICVQKMOOX-UHFFFAOYSA-N 268.360 3.879 0 50 CHAA COc1cc(NC2C3CC4CC(C3)CC2C4)cc(OC)c1 431884 UWRKZAHNDNUIRP-UHFFFAOYSA-N 287.403 3.940 0 50 CHAA Cc1ccc(C)c(C(=O)N[C@H](C)c2ccccc2)c1 514734 MUXWSLXCUOKHJL-CQSZACIVSA-N 253.345 3.794 0 50 CHAA CC(C)Oc1ccc(CNC(=O)C2CCCCC2)cc1 614896 SNAYKGLSOYYLFY-UHFFFAOYSA-N 275.392 3.670 0 50 CHAA CC(C)Cn1c(S)nnc1-c1ccc(Cl)cc1 616601 SUQJZZMSMMMAQN-UHFFFAOYSA-N 267.785 3.543 0 50 CHAA Cc1cccc2sc(NC(=O)Cc3ccccc3)nc12 1516568 CTHDKWDTOXJNAK-UHFFFAOYSA-N 282.368 3.786 0 50 CHAA CCCCOC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 2083948 SAMDKSCOUQCJBJ-UHFFFAOYSA-N 277.364 3.628 0 50 CHAA O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1 2527545 ORGBUOFMDHPPIX-UHFFFAOYSA-N 251.207 3.580 0 50 CHAA OCCCc1nc2ccccc2n1CC1CCCCC1 2873237 BLTDISWNGIQSRS-UHFFFAOYSA-N 272.392 3.542 0 50 CHAA Cc1ccc(C)c(NC(=O)CCc2ccc(C)o2)c1 4384913 GADXBQQQJODFTL-UHFFFAOYSA-N 257.333 3.776 0 50 CHAA COc1ccc(Cl)cc1CNCc1ccc(C)cc1 4841975 KWENVTVPQWFNAU-UHFFFAOYSA-N 275.779 3.947 0 50 CHAA Cc1nc2ccccc2n1C(=O)/C=C/c1cccs1 4884435 HRFXNTMAFKMNNR-CMDGGOBGSA-N 268.341 3.760 0 50 CHAA CC(C)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 7402776 WSURTTVVZDLHHR-UHFFFAOYSA-N 293.363 3.750 0 50 CHAA COc1cc(CNc2cc(C)ccc2C)cc(OC)c1 19964682 UYIUUBKXEFLVET-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA COc1ccc(F)cc1-c1ccc2nc(N)sc2c1 32513753 JZPXIPHAJGJWON-UHFFFAOYSA-N 274.320 3.693 0 50 CHAA COc1cc(C(=O)O)cc(-c2ccc(SC)cc2)c1 65350880 QUEYBXZLLPOOEU-UHFFFAOYSA-N 274.341 3.782 0 50 CHAA in-vitro Cc1cccnc1C[C@H](C)N(C)Cc1cccs1 65489699 IAZABEFLNPNGRN-ZDUSSCGKSA-N 260.406 3.515 0 50 CHAA Cc1ccsc1CN(C)[C@H](C)c1c(C)n[nH]c1C 67726763 OOEYUVJTYJBOES-GFCCVEGCSA-N 263.410 3.589 0 50 CHAA c1ccc(-c2nc3nccc(-c4ccsc4)n3n2)cc1 71385044 RHTBMLDYXBBFQQ-UHFFFAOYSA-N 278.340 3.520 0 50 CHAA Fc1ccc(N2CCCN(Cc3cccs3)CC2)cc1 72164874 NEGBLSSFGWIJST-UHFFFAOYSA-N 290.407 3.600 0 50 CHAA Cc1ccccc1[C@@H]1CCCN(Cc2ccccn2)C1 72412049 LXDYKMKGIZDHFK-MRXNPFEDSA-N 266.388 3.770 0 50 CHAA c1ccc(C2(c3nc([C@H]4CCOC4)no3)CCCCC2)cc1 96132625 ANBXIIPVDNBEHE-AWEZNQCLSA-N 298.386 3.824 0 50 CHAA O[C@]1([C@H](c2ccccc2)c2ccccn2)C[C@H]2CC[C@H]1C2 101363079 UKDCMSHMZOGCPU-IAAVTCLWSA-N 279.383 3.765 0 50 CHAA COc1ccc(Nc2cc(C)nc(-c3ccccn3)n2)cc1 147752174 GVYXQWQTMUNYPR-UHFFFAOYSA-N 292.342 3.599 0 50 CHAA CN(C)C1(CNCc2ccc(F)c(Cl)c2)CCCCC1 163766146 FTAXYIPJWMDHFH-UHFFFAOYSA-N 298.833 3.833 0 50 CHAA Cc1nccn1CCN(C)Cc1cccc(Cl)c1Cl 215396592 XXOYINHFOSUGCP-UHFFFAOYSA-N 298.217 3.630 0 50 CHAA CCN(Cc1cccc2[nH]ccc12)[C@@H]1CCOC(C)(C)C1 290992430 AAXAEVNVOXAHIP-OAHLLOKOSA-N 286.419 3.947 0 50 CHAA Cc1sccc1CN[C@H]1CCOc2ccc(F)cc21 293468256 DVMCWNIGPRWBJK-AWEZNQCLSA-N 277.364 3.809 0 50 CHAA Cc1nc(C)c(C(=O)N(C)[C@@H]2CCC[C@H]2c2ccccc2)o1 297129007 HLPVBPFHTVNTCW-JKSUJKDBSA-N 298.386 3.700 0 50 CHAA CCc1ncc(CN[C@@H](c2ccccc2C)C2CC2)cn1 414348692 JKWQXHZOUPXCKA-GOSISDBHSA-N 281.403 3.588 0 50 CHAA Cc1cnc2c(C)cccc2c1N1CC[C@@]2(CCCOC2)C1 585082611 QLDWXFKBLGQVFG-IBGZPJMESA-N 296.414 3.859 0 50 CHAA Clc1ccc2oc3c(NC4CC4)ncnc3c2c1 642881846 VDZQKVMZRWUAIL-UHFFFAOYSA-N 259.696 3.604 0 50 CHAA Cc1cccc2c1C(=O)N[C@H](c1cccc(C(C)C)c1)N2 877848896 XKGCSSFIWFMHEW-QGZVFWFLSA-N 280.371 3.973 0 50 CHAA O=C(c1cccc(Nc2nccs2)c1)N1CCC[C@@H]2C[C@@H]21 935922816 JWJRLYFINDRCSQ-RISCZKNCSA-N 299.399 3.511 0 50 CHAA CC[C@H]1C=CCN1Cc1ccc2cc(O)ccc2c1 952983191 SENIDHKDOILLQR-INIZCTEOSA-N 253.345 3.696 0 50 CHAA CCc1ccc2ccccc2c1CN[C@H](C)c1nnc(C)o1 1341075072 BTWWBQPPCFOVDP-GFCCVEGCSA-N 295.386 3.944 0 50 CHAA CC[C@@H]1C[C@H](n2ccnc2-c2ccc(F)cc2F)CCN1 1857672690 JYRHSLKWPOASQA-CHWSQXEVSA-N 291.345 3.531 0 50 CHAA CC(C)c1ccc(-c2cnc3c(c2)C[C@@H](C(=O)O)C3)cc1 1875353957 MCOBVMMPFKEYHU-OAHLLOKOSA-N 281.355 3.671 0 50 CHAA Cc1ccc(NC(=S)NCc2ccccc2)c(C)c1 240281 USBADLZBOUJWQZ-UHFFFAOYSA-N 270.401 3.790 0 50 CHAA c1ccc(CN2CCC(NC3CCCCCC3)CC2)cc1 280546 HVXKCZITTCDJNM-UHFFFAOYSA-N 286.463 3.963 0 50 CHAA Cc1ccc(SCC(=O)NC2CCCCCC2)cc1 472963 AZFLZKNTUBLTDF-UHFFFAOYSA-N 277.433 3.926 0 50 CHAA O=C(NCCc1cccc(Cl)c1)c1cccc(Cl)c1 474132 ZTEMZENCQMEJOL-UHFFFAOYSA-N 294.181 3.966 0 50 CHAA BrC1(Br)[C@@H]2CCC=CCC[C@H]21 1765157 STKCBSOKXZTMOU-HTQZYQBOSA-N 280.003 3.849 0 50 CHAA O=C(NCCCCc1ccccc1)c1ccccc1F 2493715 ZCCNYJHDEDMNMJ-UHFFFAOYSA-N 271.335 3.578 0 50 CHAA O=C(Cc1ccccc1F)N[C@H]1CCCc2ccccc21 3290622 SXIKKKNRQUNVHT-KRWDZBQOSA-N 283.346 3.562 0 50 CHAA Cc1cc(C(=O)Nc2ccc(Cl)cc2F)c(C)o1 3347440 TYJMKOKTFQPJDX-UHFFFAOYSA-N 267.687 3.941 0 50 CHAA CC(C)Oc1ccc(C(F)(F)F)cc1NC(=O)C1CC1 4856848 IMVMTMCBBOKKGD-UHFFFAOYSA-N 287.281 3.841 0 50 CHAA CCCCC(=O)Nc1sc(C)c(CC)c1C(=O)OC 6039742 ZDYWEGBQDWIGOE-UHFFFAOYSA-N 283.393 3.534 0 50 CHAA CCOc1ccccc1NC(=O)N[C@H](C)c1ccccc1 6698406 NYOOMDVKYPHAIJ-CYBMUJFWSA-N 284.359 3.968 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)COc2ccccc2)c(C)c1 6741091 QEVORCJAYPNYBB-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA Cc1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1 10330504 VZZDHBHFSRZIDP-UHFFFAOYSA-N 275.298 3.845 0 50 CHAA CCC(=O)Nc1ccc(OC(=O)c2ccccc2C)cc1 8905457 CXUZPZFLMXRQAC-UHFFFAOYSA-N 283.327 3.563 0 50 CHAA COc1ncccc1-c1ccc(C(=O)C(C)C)s1 67947006 COJOFQSHJOPGCN-UHFFFAOYSA-N 261.346 3.657 0 50 CHAA O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2CCCC[C@H]2C1 252458480 KWOJUBGEMIQKQS-HZSPNIEDSA-N 273.380 3.562 0 50 CHAA CC[C@@H](Cc1ccccc1)c1nc(-c2cccnc2)no1 603631239 MWRUYNKZCXMFKE-AWEZNQCLSA-N 279.343 3.868 0 50 CHAA F[C@@H](C(F)(F)F)C(F)(F)OC(Cl)(Cl)Cl 4266063 CPUOWSYOQOXXNZ-SFOWXEAESA-N 285.398 3.824 0 50 CHAA Brc1ccc2c(c1)CNCC21CCCCC1 138174931 BZEBXNFZFCGENY-UHFFFAOYSA-N 280.209 3.754 0 50 CHAA C[C@@H]1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1 72240725 NZJNKKLYCAFBMJ-SNVBAGLBSA-N 295.308 3.885 0 50 CHAA CCNC(=O)c1ccc(-c2cccc([C@H](C)OC)c2)s1 426697306 IDLYCMGBSBSQLS-NSHDSACASA-N 289.400 3.872 0 50 CHAA Cc1cccc2c(-c3cncc(C(C)(C)O)c3)c[nH]c12 426628344 VKRAQNSWUAKSSM-UHFFFAOYSA-N 266.344 3.766 0 50 CHAA CC(C)N(C(=O)c1ccccc1-c1ccc(N)cn1)C(C)C 96130455 PUHTWCKEVYXYAX-UHFFFAOYSA-N 297.402 3.590 0 50 CHAA CN(CC[C@@H]1CCCCO1)Cc1ccc2cc(O)ccc2c1 97402546 ZTKNYLCGKHANGY-IBGZPJMESA-N 299.414 3.936 0 50 CHAA Oc1cc(Br)c(OCc2ccccc2)cc1F 261494475 YKMAMBWNIYPWAQ-UHFFFAOYSA-N 297.123 3.873 0 50 CHAA CC(=O)c1ccc(Br)c(F)c1Br 263623541 IILLUHBLNYUPHQ-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)s1 170619007 CGFJANWNDOMGRY-LBPRGKRZSA-N 290.413 3.816 0 50 CHAA Cc1cc(F)ccc1C(=O)N(c1ccccc1)[C@@H]1CCOC1 192064105 DKDAUARJVJYOHQ-MRXNPFEDSA-N 299.345 3.570 0 50 CHAA Cc1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)no1 13328687 BYBHLWXRWXWEQI-GFCCVEGCSA-N 286.375 3.772 0 50 CHAA Cc1c([C@@H](C)NC2CCC2)cnn1-c1cccc(F)c1 14948247 GAPVYXCDLXNZRV-LLVKDONJSA-N 273.355 3.523 0 50 CHAA Oc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12 15924237 AOGNHURBEDTPIZ-UHFFFAOYSA-N 281.155 3.978 0 50 CHAA Cc1nc(CN2CCCC[C@H]2c2ccc(F)cc2)cn1C 1857690749 RDZPQSGLIKGDPS-KRWDZBQOSA-N 287.382 3.595 0 50 CHAA COc1cccc(CNC2CCCCCCC2)c1OC 279635 XENNLTXIAAUKTA-UHFFFAOYSA-N 277.408 3.906 0 50 CHAA O=C(O)c1ccc(-c2ccc(Br)cc2)s1 11730401 VZLAAWUSRTYBGI-UHFFFAOYSA-N 283.146 3.876 0 50 CHAA in-vitro CC[C@@H](C)NCCOCCOc1cccc(C(C)C)c1 2822956 ZATYJKIKMXKVMW-OAHLLOKOSA-N 279.424 3.594 0 50 CHAA CCc1ccccc1NC(=O)C(=O)c1c[nH]c2ccccc12 4163195 JMEMVHORUUYLGW-UHFFFAOYSA-N 292.338 3.552 0 50 CHAA CC(C)(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1 134490 HGIKUXPOATYUQZ-UHFFFAOYSA-N 254.395 3.556 0 50 CHAA COc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 181602 VEHAPNUVJXSXGZ-UHFFFAOYSA-N 270.719 3.959 0 50 CHAA CCN(CC)c1ccc(NC(=O)C2[C@@H]3CCCC[C@@H]23)cc1 357478 DCZIUASTBOBRRT-HZPDHXFCSA-N 286.419 3.908 0 50 CHAA CCc1nc2ccccc2n1Cc1ccccc1C 468981 FCWJRBJTMMTLRG-UHFFFAOYSA-N 250.345 3.955 0 50 CHAA COc1cccc(C(=O)Nc2cc(C)ccc2C)c1OC 496410 BDTJNZUFDIFZQI-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1ccc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 620052 FOKGSTRHETVAOS-KBPBESRZSA-N 277.433 3.592 0 50 CHAA CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C 1530812 LEBVLXFERQHONN-INIZCTEOSA-N 288.435 3.897 0 50 CHAA biogenic,fda CCCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 1807965 HMPQXOPMZJEOAV-UHFFFAOYSA-N 297.354 3.814 0 50 CHAA CC(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1 2167754 CMVRYYZIGALJCC-UHFFFAOYSA-N 272.279 3.672 0 50 CHAA CC(=O)c1cccc(N2C(C)=CC(C)(C)N=C2S)c1 2464291 MZUOSCKQZIOHFQ-UHFFFAOYSA-N 274.389 3.677 0 50 CHAA CCCCc1ccc(I)c(C)c1 2565054 FQXNRBVROUKCMV-UHFFFAOYSA-N 274.145 3.942 0 50 CHAA COc1cc2c(cc1NC(C)=O)oc1ccccc12 4037405 UWDVDLWULGRWGZ-UHFFFAOYSA-N 255.273 3.553 0 50 CHAA Nc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1 6392252 VLQXLFDKZMMXRZ-UHFFFAOYSA-N 298.729 3.836 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(F)cc2F)c1 6731561 DKLFDIXKELQDQX-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA CC1(CCC(=O)N2CCC[C@H](Nc3ccccc3)C2)CC1 11938159 IMWYVMIHNISRFH-INIZCTEOSA-N 286.419 3.670 0 50 CHAA C[C@H](N)Cc1c2ccoc2c(Br)c2ccoc12 13782373 GIKPTWKWYXCBEC-ZETCQYMHSA-N 294.148 3.831 0 50 CHAA in-vitro CCOC(=O)c1cc(Cl)c(Cl)c(Br)c1 36532946 CIHBWGLTADSHPC-UHFFFAOYSA-N 297.963 3.933 0 50 CHAA in-vitro CCNc1nc(Nc2ccccc2O)nc2ccccc12 41147331 XEQSVJIHAHDPKM-UHFFFAOYSA-N 280.331 3.511 0 50 CHAA Cc1nc(C(=O)N2CCC[C@@H]2c2ccccc2C)cs1 49342118 LDLGCOVTUGKXBM-OAHLLOKOSA-N 286.400 3.737 0 50 CHAA Clc1ccccc1N1CCN(Cc2ccccc2)CC1 55542972 OIAMAIIGTFXROJ-UHFFFAOYSA-N 286.806 3.662 0 50 CHAA COc1cc(-c2cccc3cccnc23)ccc1NC(C)=O 65405324 WYHDFHCLJVAFPY-UHFFFAOYSA-N 292.338 3.869 0 50 CHAA C/C=C/CC(=O)N[C@@H](C)c1ccc2cc(OC)ccc2c1 67867329 QJEVHLQKBPEVBF-IHVVCDCBSA-N 283.371 3.992 0 50 CHAA Cc1cccc(C[C@H](C)Nc2nc(C)cc(C3CCC3)n2)n1 71775752 MLDCOJMKDXTBLU-ZDUSSCGKSA-N 296.418 3.799 0 50 CHAA COc1ccccc1OC[C@H](C)n1ccnc1-c1ccco1 77302994 FLVSAUNOOMDIMJ-ZDUSSCGKSA-N 298.342 3.792 0 50 CHAA FC(F)(F)c1ccc(Br)cc1S 96024815 PFRQIJQMWFOBTR-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA CCN[C@]1(c2ccccc2C(F)(F)F)CCCCC1=O 96027239 UVJFUTYQZLHMDH-AWEZNQCLSA-N 285.309 3.653 0 50 CHAA COc1cccc(-c2ccc([C@H](C)N3CCCC3)cc2)n1 96150222 UFOLEBXSTYEDEU-AWEZNQCLSA-N 282.387 3.914 0 50 CHAA COc1ccc(CC(C)(C)NCc2ccccc2)cc1 144187083 MZCJIHAOUWMHSU-UHFFFAOYSA-N 269.388 3.806 0 50 CHAA c1cc(N2CCC[C@H]2C2CCCCC2)nc(C2CC2)n1 170626209 WRFBUWXONAPLII-HNNXBMFYSA-N 271.408 3.903 0 50 CHAA C[C@@H](N)Cc1csc2ccc(Br)cc12 215365663 PHTXCTRFPMOTAR-SSDOTTSWSA-N 270.195 3.554 0 50 CHAA CC(C)(C)OC(=O)N1CCC(c2cccc(Cl)n2)CC1 238076927 YAWLZFBIZMMVLI-UHFFFAOYSA-N 296.798 3.850 0 50 CHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)/C=C/c1ccccc1 245253564 HQWQARFTJUURRA-PHIUQPTFSA-N 257.377 3.641 0 50 CHAA Cc1cccc(NC(=O)Nc2ccn(C(C)C)n2)c1C 279895565 CCNOOYKVPVQFSN-UHFFFAOYSA-N 272.352 3.725 0 50 CHAA Cc1ccc2oc(-c3noc([C@@H]4C[C@H]5CC[C@@H]4O5)n3)cc2c1 333719713 UJMAASAKADXZTC-BZPMIXESSA-N 296.326 3.826 0 50 CHAA CC[C@H](Sc1nccnc1N)c1ccc(F)cc1F 359176700 MJNWAUPQXHJITQ-NSHDSACASA-N 281.331 3.580 0 50 CHAA CC[C@@H](OC1CCCCC1)c1nc(-c2ccccn2)no1 1616017132 WUVPBRMKTKSQNP-CQSZACIVSA-N 287.363 3.932 0 50 CHAA Fc1cccc2ncc(-c3cnc4ccccc4n3)cc12 1857720370 QPSYQOKGODIMJE-UHFFFAOYSA-N 275.286 3.984 0 50 CHAA c1cc(-c2cn[nH]c2)ccc1NCc1nc2c(s1)CCC2 1875283988 HVHGLELWLYXPEY-UHFFFAOYSA-N 296.399 3.634 0 50 CHAA O=C(Nc1nccs1)c1cccc2ccccc12 53405 ONZHWNFCMPSMJO-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA CC[C@@H](C(=O)NCCc1ccc(F)cc1)c1ccccc1 302968 WFXOOOVREPLERX-QGZVFWFLSA-N 285.362 3.678 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)c2ccncc2)cc1 474597 WGQIBFITVHQISR-GFCCVEGCSA-N 254.333 3.847 0 50 CHAA COc1ccc(C)cc1NC(=O)c1cc(C)ccc1C 514618 RMRXELYKJPCPRU-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA O=Cc1c[nH]c2c(OCc3ccccc3)cccc12 1598245 RNARWQXZOKWYHY-UHFFFAOYSA-N 251.285 3.559 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1 1724856 ULNFPCOUOULOPX-UHFFFAOYSA-N 296.326 3.736 0 50 CHAA COC(=O)c1c(-c2ccc(CC(C)C)cc2)csc1N 2387661 FHXRZGFHZVRWDV-UHFFFAOYSA-N 289.400 3.982 0 50 CHAA COc1ccc(OCCCn2cnc3ccccc32)cc1 2844482 BQUZLOLWBUWTMZ-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA O=C(NCc1ccccc1)c1ccc(Cl)c(F)c1F 2858327 UQFWLSXXKUFDCH-UHFFFAOYSA-N 281.689 3.548 0 50 CHAA C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O 3830765 VOXZDWNPVJITMN-ATIWLJMLSA-N 272.388 3.609 0 50 CHAA biogenic,in-man Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1 3908330 JVTACIVMSFWRED-UHFFFAOYSA-N 294.310 3.608 0 50 CHAA CCc1n[nH]c(SCc2ccc(Cl)cc2Cl)n1 5686701 BFOCPXHMVAFNLZ-UHFFFAOYSA-N 288.203 3.966 0 50 CHAA FC(F)(F)c1cc(Cl)ccc1Nc1n[nH]c(=S)[nH]1 6505455 DVLSCKJJHXCVNV-UHFFFAOYSA-N 294.689 3.883 0 50 CHAA S=c1[nH]nc(-c2ccccc2)n1[C@H]1C=CCCC1 6553509 WDCRBLLHFAUTAO-LBPRGKRZSA-N 257.362 3.889 0 50 CHAA Cc1c(Cl)cccc1NC(=O)NCc1ccco1 6728555 GATLXPZOTJEJHR-UHFFFAOYSA-N 264.712 3.563 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 12138636 GMBITRIYMUNYKW-UHFFFAOYSA-N 283.331 3.679 0 50 CHAA CN(Cc1ccc(F)cc1)Cc1nc(-c2ccccc2)no1 12457599 FNGAWQYFFYDPNP-UHFFFAOYSA-N 297.333 3.508 0 50 CHAA Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 16159451 JIVITABMOYYSAY-UHFFFAOYSA-N 280.171 3.855 0 50 CHAA CC(C)c1nccc(CN(C)[C@@H](C)c2cccs2)n1 71639253 ODQSRQQWAOJAPM-LBPRGKRZSA-N 275.421 3.855 0 50 CHAA CCc1ccc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)[nH]1 91808985 ONWNWZNUNHSYFX-LJQANCHMSA-N 296.414 3.771 0 50 CHAA C[C@H]1C=C[C@@H](C)[C@]23COC[C@@]12CCc1ccccc13 101139445 UQMXLJJIIJHIJU-DACLVMHWSA-N 254.373 3.729 0 50 CHAA Cc1oncc1-c1csc(CCc2ccccc2)n1 170606703 WJRHHAMCRGLWMU-UHFFFAOYSA-N 270.357 3.892 0 50 CHAA CC(C)(C)C1CCC(Br)([N+](=O)[O-])CC1 196916683 MRXDISOLDFYJEG-UHFFFAOYSA-N 264.163 3.591 0 50 CHAA CC[C@@H](NC(=O)c1nc(C(C)C)cs1)c1cccnc1 223746470 LRUMIVMXHSFATJ-GFCCVEGCSA-N 289.404 3.543 0 50 CHAA CCC[C@@](C)(CC)C(=O)NC[C@H](C)Nc1ccccc1 225458859 BVNHPDREWBJRKX-WMLDXEAASA-N 276.424 3.820 0 50 CHAA C[C@@H]1CCN(C(=O)CC(C)(F)F)[C@H]1c1cccc(F)c1 241926425 UGCYNSTZVGPEPQ-QMTHXVAHSA-N 285.309 3.781 0 50 CHAA Cc1cc(C(=O)NC[C@H](c2cccnc2)C(C)C)cs1 585081891 WCWLFLFNMUSXMS-HNNXBMFYSA-N 288.416 3.621 0 50 CHAA CCN(CCC1CC1)C(=O)c1oc(C(F)F)cc1C 626457804 BSHYUUHJAAUIIZ-UHFFFAOYSA-N 271.307 3.788 0 50 CHAA c1ccc([C@@H](CNCc2ccoc2)N2CCCCCC2)cc1 952960177 CSRIVLFBJSPCPR-LJQANCHMSA-N 298.430 3.987 0 50 CHAA Cc1nc2cc(-c3ccccc3C(=O)N(C)C)ccc2s1 1875244800 VLJSAOMOLSQYEB-UHFFFAOYSA-N 296.395 3.974 0 50 CHAA Cn1cncc1/C=C/c1ccc2ccc(Cl)cc2n1 2325854718 RGMHDEGAZWEQPC-VOTSOKGWSA-N 269.735 3.792 0 50 CHAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1N 137123 KLIHUUITIBDJMQ-UHFFFAOYSA-N 275.373 3.791 0 50 CHAA in-vitro Clc1nnc(-c2ccccc2)c(-c2ccccc2)n1 300143 FMSREUKSXAZODB-UHFFFAOYSA-N 267.719 3.859 0 50 CHAA Cc1ccccc1C(=O)NC(=S)Nc1c(C)cccc1C 309458 CBXUCMSUNBPSAH-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(F)cc1 398234 IEXKJDWCPMMFHZ-MFKMUULPSA-N 251.301 3.953 0 50 CHAA CN(C)c1ccc(NC(=O)CCCc2ccccc2)cc1 458477 RJUSNANZAIHOCH-UHFFFAOYSA-N 282.387 3.714 0 50 CHAA CC1=C(CCN(C)C2CCN(C)CC2)C(C)(C)CCC1 757178 DEAHLRNUMKVITA-UHFFFAOYSA-N 278.484 3.929 0 50 CHAA COc1ccc(C(=O)O)cc1COc1ccc(Cl)cc1 1009199 GDXSXRIRYUEDOH-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA CCOC(=O)NC1c2ccccc2Oc2ccccc21 1661542 ZRHIXOCIICXSFL-UHFFFAOYSA-N 269.300 3.628 0 50 CHAA O=C1c2ccccc2C(O)(c2ccccc2)c2ccccc21 4100579 GPYIJEJINDRVKK-UHFFFAOYSA-N 286.330 3.515 0 50 CHAA CC(C)COc1ccc(C(=O)N(C)c2ccccc2)cc1 4842660 PBIIHZYKKZQBOM-UHFFFAOYSA-N 283.371 3.998 0 50 CHAA CCc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 4843074 QEPOIBXNPPJOFV-UHFFFAOYSA-N 267.328 3.704 0 50 CHAA Brc1ccc(CN2CCCCCC2)cc1 4977745 GAWAKTWTCWDBEU-UHFFFAOYSA-N 268.198 3.825 0 50 CHAA CCc1nn2c(C)cc(C)nc2c1-c1ccccc1 5270080 BTEPIHYJDOBNHS-UHFFFAOYSA-N 251.333 3.576 0 50 CHAA Cc1sc(N)c(C(=O)OC(C)C)c1-c1ccccc1 5921301 JIBGKVYZZGECIN-UHFFFAOYSA-N 275.373 3.871 0 50 CHAA Cc1ccc(-c2nnc(CN3CCc4ccccc43)o2)cc1 6672662 YCCDAVAJARQIJA-UHFFFAOYSA-N 291.354 3.608 0 50 CHAA Cc1cccc(-n2c(S)nnc2-c2ccccc2F)c1 6724420 QCFGKGIWGXHQML-UHFFFAOYSA-N 285.347 3.671 0 50 CHAA COc1ccc([C@H](C)NC(=O)c2cccc(Cl)c2)cc1 6726631 VDTZPVVZNOBXOH-NSHDSACASA-N 289.762 3.840 0 50 CHAA COc1ccc(C)cc1NC(=O)N[C@H](C)c1ccccc1 6726931 IYZDYODTQVCULX-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA Cc1sc(NC(=O)C2CC2)nc1-c1ccc(F)cc1 7967307 ZYVVKIORSMPNTC-UHFFFAOYSA-N 276.336 3.606 0 50 CHAA C[C@@H](NC(=O)c1ccccc1Br)C(C)(C)C 12381119 RXIVZCRDKXBHMF-SECBINFHSA-N 284.197 3.614 0 50 CHAA COc1ccc(-c2cccc(NC(C)=O)c2)c2cccnc12 32592977 ACTNGEWUOWURBE-UHFFFAOYSA-N 292.338 3.869 0 50 CHAA COc1ccc(COC/C(C)=C\CC[C@@H](C)CCO)cc1 43763575 QEKQBDLWYSFHAI-NRUOZAJJSA-N 292.419 3.957 0 50 CHAA c1ccc([C@H]2CCCN(Cc3cccnc3)CC2)cc1 66897882 IDOKPOLEUROBST-SFHVURJKSA-N 266.388 3.851 0 50 CHAA Cc1nc[nH]c1-c1nccn1Cc1csc2c1CCCC2 77506057 RJIDYXFAZGVDMJ-UHFFFAOYSA-N 298.415 3.570 0 50 CHAA CSCCc1nc(C2CC2)nn1C1CCCCC1 95500594 ILOXDGLIBKVZJS-UHFFFAOYSA-N 265.426 3.566 0 50 CHAA CCSCCN(C(=O)c1cc(C)no1)C1CCCCC1 97784904 WTQNFKHGGORQKL-UHFFFAOYSA-N 296.436 3.511 0 50 CHAA C[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(Cl)cn1 128653294 RCAQXVCEWDQXLV-SNVBAGLBSA-N 292.741 3.707 0 50 CHAA CN(C)C1(CNCc2ccc3[nH]ccc3c2)CCCCC1 229621658 KFXCNEIYVRDQQI-UHFFFAOYSA-N 285.435 3.522 0 50 CHAA Clc1cccc(N[C@@H](c2ccccc2)c2nc[nH]n2)c1 675877067 BEUKUQLTJLCPKC-AWEZNQCLSA-N 284.750 3.660 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCCC[C@@H]1C1CCC1 831351820 LGOKDDXHUXRGBH-CYBMUJFWSA-N 293.798 3.922 0 50 CHAA CN(C)c1cccc(Nc2ccnc(C(C)(C)C)n2)c1 1174964680 IWCQPLFZMGAAQF-UHFFFAOYSA-N 270.380 3.584 0 50 CHAA Cc1n[nH]c(C)c1CCNc1cc(C)c2ccccc2n1 1529090045 FDLWNGZXDFDFPS-UHFFFAOYSA-N 280.375 3.538 0 50 CHAA COc1cccc(NCc2ccc(-n3ccnc3)c(F)c2)c1 2325702662 DXHCZJPOVKMEQS-UHFFFAOYSA-N 297.333 3.632 0 50 CHAA Cc1cn2cc(-c3cncc4c3CCCC4)ccc2n1 2325854389 BJHLFOLYKPTVLL-UHFFFAOYSA-N 263.344 3.584 0 50 CHAA C[C@H](c1ccc(-c2cccc3[nH]ncc23)cc1)N(C)C 2356151393 GTCPYOHLECRJGZ-GFCCVEGCSA-N 265.360 3.853 0 50 CHAA COc1ccccc1CNC(=O)C[C@H](C)c1ccccc1 73905 DPAUKNOBGJKDOA-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 123023 RBEUAXOSGXEKQB-UHFFFAOYSA-N 289.132 3.840 0 50 CHAA CCOC(=O)c1c(N)sc2c1CC[C@@H](C(C)(C)C)C2 218459 WQXAUZCQEXYAOJ-SECBINFHSA-N 281.421 3.658 0 50 CHAA O=C(OCc1ccccc1)Sc1nc2ccccc2[nH]1 329085 FTBYIVUQUFXOJW-UHFFFAOYSA-N 284.340 3.992 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1 347173 BDAXFJGQSUONGZ-ZDUSSCGKSA-N 294.398 3.971 0 50 CHAA Cc1ccc(NC(=O)Oc2cccnc2)cc1Cl 395397 ZOXYFSJACCZIFU-UHFFFAOYSA-N 262.696 3.654 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 461435 FCIPZMSIATZNGQ-QGZVFWFLSA-N 298.386 3.549 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)s2)cc1Cl 1054482 DVDOFJUCIFORKY-UHFFFAOYSA-N 281.764 3.971 0 50 CHAA CCCCOc1cc2oc(=O)cc(C)c2cc1Cl 2476024 MQYGVLLCDXUBRM-UHFFFAOYSA-N 266.724 3.934 0 50 CHAA C[C@@H](c1ccc(-c2ocnc2CC2CC2)cc1)N(C)C 2356154917 PNLYOAFAQYHQQM-LBPRGKRZSA-N 270.376 3.917 0 50 CHAA COCCNCCCCOc1ccccc1-c1ccccc1 3001159 FXJAEQYVUIYOGT-UHFFFAOYSA-N 299.414 3.749 0 50 CHAA COC(=O)CCCc1c(-c2ccccn2)[nH]c2ccccc12 4137167 OUROQAUAOUEEAZ-UHFFFAOYSA-N 294.354 3.726 0 50 CHAA Cc1cccc(C)c1NC(=O)Nc1ccc(C(=O)O)cc1 4771261 YIPKLSPBPYUYOS-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA COc1cc(C)c(CNCc2ccccc2OC)cc1C 4891821 TXOTVGRWRRGNHF-UHFFFAOYSA-N 285.387 3.610 0 50 CHAA CCCN(C/C=C/c1ccccc1)C(=O)c1cnccc1C 55243888 BNBXMNAQMIIKBX-JXMROGBWSA-N 294.398 3.956 0 50 CHAA CCOCCOc1ccc(NC(=O)c2cccc(C)c2)cc1 9878276 LNRWGCXMGPIVNE-UHFFFAOYSA-N 299.370 3.663 0 50 CHAA O=C1CCCc2c1cc(Br)cc2C(F)(F)F 309192415 JPGOZFCNWAHTLS-UHFFFAOYSA-N 293.082 3.987 0 50 CHAA Sc1snnc1-c1ccc(Cl)cc1Cl 168605 HWVLADOPEXDISC-UHFFFAOYSA-N 263.174 3.801 0 50 CHAA Oc1cc(C(F)(F)F)c(Cl)cc1Br 43828155 PLBFOFZIFTVEHV-UHFFFAOYSA-N 275.451 3.827 0 50 CHAA Cc1ocnc1C(=O)N[C@H]1CCCc2sc(Cl)cc21 292287258 HEYFTGCNDGXQIH-VIFPVBQESA-N 296.779 3.505 0 50 CHAA Cc1cncc(CN[C@H]2CC3(CCC3)Oc3ccccc32)c1 181845477 UACHQMYBTBKXOZ-KRWDZBQOSA-N 294.398 3.926 0 50 CHAA CCN(CC)[C@@H](C)C(O)(c1ccccc1)c1ccccc1 96026534 GHIBIFOXSMSIMJ-INIZCTEOSA-N 283.415 3.653 0 50 CHAA COC1(OC)[C@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12 254679962 TXQRANBDSQOWKX-UGDFAFBOSA-N 282.383 3.699 0 50 CHAA CC(=O)c1cc(Cl)cc(OC(F)F)c1Cl 263622726 AIXOBKUIBNRBJP-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CCc1nc(S[C@H]2CCCc3c(Cl)ccnc32)n[nH]1 1458901216 ZXWPOQBSNZYWEF-JTQLQIEISA-N 294.811 3.585 0 50 CHAA CCc1ccc(CNc2cccc(-c3cc[nH]n3)c2)nc1 1875300952 XHDGYTLPMUBYHR-UHFFFAOYSA-N 278.359 3.646 0 50 CHAA Cc1cc(C[C@@H](C)N[C@H](C)c2csc(C(C)C)n2)n[nH]1 186423665 WZQQEMULXOBAAE-ZYHUDNBSSA-N 292.452 3.580 0 50 CHAA COc1ccc(CN(CC(C)C)CC(C)(C)C)nc1 170591799 NJHFXMILWCNVBX-UHFFFAOYSA-N 264.413 3.594 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 234725 SYULUGXEZUGLET-KAUXGEHWSA-N 279.383 3.837 0 50 CHAA biogenic COc1ccc(O)c(-c2cc(-c3ccc(F)cc3)[nH]n2)c1 13126629 GMUNLEHOPQJWRQ-UHFFFAOYSA-N 284.290 3.597 0 50 CHAA Fc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1 13131885 XHIJRQUDBCCDBP-HOTGVXAUSA-N 294.333 3.564 0 50 CHAA aggregator COc1ccc(NC(=O)c2ccc(C)cc2)c2cccnc12 15840584 WTOCFDITXBJPKO-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA Cc1ccc(-c2nccn2C[C@H]2CC[C@H](CO)CC2)cc1C 1875247150 RVSMQOKRPWDXCM-QAQDUYKDSA-N 298.430 3.966 0 50 CHAA CC(C)c1ccc(OCC(=O)NCc2ccccc2)cc1 128669 NJMPSUYFWNQGKT-UHFFFAOYSA-N 283.371 3.505 0 50 CHAA c1csc(-c2noc(-c3cc(C4CCC4)no3)n2)c1 2325783184 ANMNHLFOLPHKHP-UHFFFAOYSA-N 273.317 3.721 0 50 CHAA Clc1ccc(CN[C@@H]2CCC[C@@H]2c2ccccc2)nn1 877662697 VXEPYGZNJADHEG-HUUCEWRRSA-N 287.794 3.556 0 50 CHAA COc1ccccc1OCc1nc(-c2ccc(C)cc2)no1 87909 WKCGJDWOOLSGGF-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA COc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1 91399 UKOQIWHQBGYWGO-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA aggregator O=C(c1ccccc1)c1cccc(C(F)(F)F)c1 155232 IOXDAYKKVHAKSX-UHFFFAOYSA-N 250.219 3.936 0 50 CHAA in-vitro C[C@@H](O)c1nc2ccccc2n1Cc1ccc(Cl)cc1 210256 FZFMACOVHQCFGO-LLVKDONJSA-N 286.762 3.791 0 50 CHAA CC(C)Nc1nc(-c2ccccc2O)nc2ccccc12 300174 MYQQRKMXVOUUDV-UHFFFAOYSA-N 279.343 3.823 0 50 CHAA COc1ccc(C(=O)O)cc1COc1ccccc1Cl 373445 LNHCWXCPJJADAW-UHFFFAOYSA-N 292.718 3.626 0 50 CHAA Cc1c(NC(=O)CCC2CCCCC2)cccc1C(=O)O 461216 RVCJOMWENOVJIY-UHFFFAOYSA-N 289.375 3.992 0 50 CHAA COc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1 464045 HFIPTCRXLLSUFG-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3)n2)cc1 732368 RAEVNZUOOYQPMU-UHFFFAOYSA-N 278.311 3.546 0 50 CHAA Cc1ccc(C(=O)Nc2c(C)cccc2C(=O)O)cc1C 1124563 MJMFMIPQYPKNAY-UHFFFAOYSA-N 283.327 3.562 0 50 CHAA Clc1ccccc1Nc1nnc(-c2ccncc2)s1 2339055 KYLJEAUZXBZHNF-UHFFFAOYSA-N 288.763 3.997 0 50 CHAA CCC(=O)Oc1ccc(-c2nc(-c3ccccc3)no2)cc1 4841681 LRGDZBVNNIBTPQ-UHFFFAOYSA-N 294.310 3.719 0 50 CHAA CSc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 5092581 SFNOIVQCMOVNJN-UHFFFAOYSA-N 298.411 3.527 0 50 CHAA biogenic Cc1n[nH]c(SCc2ccc(C(C)(C)C)cc2)n1 11707052 HIKMTCIHFKCEKI-UHFFFAOYSA-N 261.394 3.703 0 50 CHAA O=C(NC1C2CC3CC(C2)CC1C3)c1c(F)cccc1F 13331179 DXFPBSTZWVIXSZ-UHFFFAOYSA-N 291.341 3.519 0 50 CHAA Cc1cc(Br)c(Cl)c(Br)c1N 15443857 XFIQNEWYYTZKGB-UHFFFAOYSA-N 299.393 3.756 0 50 CHAA CC(C)(C)OC(=O)N1CCCC[C@H]1c1cccnc1 34607555 QNCDRZOVLOOHOP-ZDUSSCGKSA-N 262.353 3.544 0 50 CHAA in-vitro O=C(O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1 44563551 COCUWGMMRYYPDJ-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA in-vitro O=C(c1cc2sccc2[nH]1)N1CCC[C@@H]1c1ccccn1 67790346 WVYLKJSODQMJBC-CQSZACIVSA-N 297.383 3.602 0 50 CHAA CN(C)C[C@H](CCOc1ccccc1)c1ccccc1 96027139 BIXXIEVJZJDCAP-KRWDZBQOSA-N 269.388 3.801 0 50 CHAA O[C@@H](c1cccc(F)c1)c1cc(Cl)ccc1F 163054612 DZOBEFIILJNNOQ-ZDUSSCGKSA-N 254.663 3.700 0 50 CHAA CCCCc1nc(CN(C)Cc2ccc(C)o2)c(Cl)[nH]1 193613009 MPVLCJBCGLICPL-UHFFFAOYSA-N 295.814 3.939 0 50 CHAA C[C@H](Nc1ccc(C(F)(F)F)cn1)c1cncc(F)c1 357456602 SJLZILYKDFFSQF-QMMMGPOBSA-N 285.244 3.808 0 50 CHAA O=C(O)c1ncc(C(F)(F)F)cc1Oc1ccccc1 390822256 JUTIMAFHFTWUJG-UHFFFAOYSA-N 283.205 3.591 0 50 CHAA Cc1cc(F)cc(-c2c[nH]c(C(=O)N3CCCCC3)c2)c1 426497389 UMGTXPGLBWWGJE-UHFFFAOYSA-N 286.350 3.755 0 50 CHAA Cc1cccc(CC2(N[C@@H](C)CCn3ccnc3C)CC2)c1 534651045 XTEWVCQTOHGWEA-INIZCTEOSA-N 297.446 3.643 0 50 CHAA Cc1cc(C)c(NC(=O)N2CCCC(F)(F)CC2)c(C)n1 626568472 GKJYGOJWCSVTPJ-UHFFFAOYSA-N 297.349 3.660 0 50 CHAA CO[C@@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 1204135270 ZGPZYTOJJDIWBM-LJQANCHMSA-N 281.399 3.964 0 50 CHAA CC(C)n1cc(Nc2cnc3cc(Cl)ccc3n2)cn1 1642870183 FPBBDJLBCWQCSX-UHFFFAOYSA-N 287.754 3.804 0 50 CHAA Cc1nc2cc(-c3cncc(Cl)c3)ccc2n1C 2325854473 GAZSYXNODVEOBP-UHFFFAOYSA-N 257.724 3.597 0 50 CHAA Cc1c[nH]c2nccc(-c3ccc4c(c3)C[C@@H](C)O4)c12 2325861191 IKWPAXHLDIWVEO-LLVKDONJSA-N 264.328 3.862 0 50 CHAA Cc1cc(-c2cc[nH]c3nccc2-3)ccc1[C@H](C)N 2325873729 RBJMJKATEUNANQ-NSHDSACASA-N 251.333 3.510 0 50 CHAA Cc1cccc(C(=O)NC(=S)Nc2ccc(C)c(C)c2)c1 142776 SWOJZBYUMLEUHE-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA COc1ccc(CN(C)CCc2ccccc2)c(C)c1C 278902 UREIDOFYDODCEU-UHFFFAOYSA-N 283.415 3.987 0 50 CHAA CCSc1nc2ccccc2c(=O)n1C1CCCC1 292431 KRZZWUJUORWGSH-UHFFFAOYSA-N 274.389 3.624 0 50 CHAA Cc1cccc(C)c1NC(=O)CCc1ccccc1 437760 ALCGXFZFOVGKPF-UHFFFAOYSA-N 253.345 3.875 0 50 CHAA Cc1ccccc1NC(=O)CSc1ccccc1 443164 GUHODZFRDAUDKF-UHFFFAOYSA-N 257.358 3.726 0 50 CHAA Fc1ccccc1CSc1nc2ccccc2[nH]1 1447023 AKMOKJMVQGLKRF-UHFFFAOYSA-N 258.321 3.994 0 50 CHAA Cc1ccnc(NC(=O)Nc2ccc(F)c(Cl)c2)c1 609937 JJEMDPBDOAIOKV-UHFFFAOYSA-N 279.702 3.827 0 50 CHAA CC[C@H]1CCCCN1C(=O)C[C@H](C)c1ccccc1 1457007 HWWOCLKKOZDATO-HOCLYGCPSA-N 259.393 3.971 0 50 CHAA Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2CO)cc1 2544983 MCPIZJCRZFLHED-UHFFFAOYSA-N 278.355 3.648 0 50 CHAA CC1(C)CCC(=O)c2cc(Br)ccc21 8699908 QZSBQGIPLDEDIX-UHFFFAOYSA-N 253.139 3.703 0 50 CHAA in-vitro Cc1ccc2nc(C)c(CN3CCCC[C@@H]3C)c(O)c2c1 8700835 FCERUZDINCMNOW-ZDUSSCGKSA-N 284.403 3.932 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc(OCC)c2)cc1 9816859 LKCBQGJIAWRBLF-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA Cc1nnc(-c2cccc([C@@H](C)N3CCCC3)c2)s1 65490238 HNPCOQQUIDRFMK-LLVKDONJSA-N 273.405 3.670 0 50 CHAA CCC1(CC)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CC1 252586925 UMTHSTYIUOFXTC-FICVDOATSA-N 263.425 3.851 0 50 CHAA Fc1cccc2c(Nc3ccc4c(c3)COC4)ncnc12 252501039 UBWQETKDFDEHNF-UHFFFAOYSA-N 281.290 3.543 0 50 CHAA CCC[C@@H](Sc1ccccc1)C(C(C)=O)C(C)=O 38920781 SYKIYWAMDGUYIU-CQSZACIVSA-N 264.390 3.742 0 50 CHAA Cc1c(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)ccn1C 426649714 PULSKKULMYHSSB-KRWDZBQOSA-N 296.414 3.599 0 50 CHAA Brc1cccc2nn(Cc3ccccc3)cc12 95707688 XUFFHEGZRNGUKB-UHFFFAOYSA-N 287.160 3.847 0 50 CHAA CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@H]2c2ccncc2)C1(C)C 637296726 PQTMGZUXTMNYRW-IKGGRYGDSA-N 298.430 3.984 0 50 CHAA CC(C)[C@H]1C=CCN1C(=O)Nc1ccc2c(c1)CCC2 299774467 IQTYQRUOQWDTSV-MRXNPFEDSA-N 270.376 3.604 0 50 CHAA c1ccc(CCN(Cc2cccnc2)Cc2ccoc2)cc1 809735769 RWWGKWMADRWNCR-UHFFFAOYSA-N 292.382 3.920 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)/C=C/c1cccs1 376383 UFYPQMSYIGRYNO-GETOMWPZSA-N 285.412 3.899 0 50 CHAA COC(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2386355 MRGWQPMEUHGQRY-NSCUHMNNSA-N 298.182 3.910 0 50 CHAA CC(C)=CCC[C@H](C)NC[C@H]1CCCN(C(=O)C(C)C)C1 19761427 AQLJPIVUCCPIHH-DLBZAZTESA-N 294.483 3.606 0 50 CHAA CCC(=O)Nc1cccc(Oc2cc[nH]c3nccc2-3)c1 725326519 MWRPLDOUQAMQEC-UHFFFAOYSA-N 281.315 3.655 0 50 CHAA CC(C)c1cccc(-c2cnc3c(c2)NCCO3)c1 1245545742 IAIKVVBYPXWLQX-UHFFFAOYSA-N 254.333 3.676 0 50 CHAA Cc1cc(C)c(-c2ccc(C(C)(C)O)cc2F)cc1N 2325756963 DYZKLAMKBKURAK-UHFFFAOYSA-N 273.351 3.919 0 50 CHAA Fc1ccc(NC(=S)NCc2cccs2)c(F)c1 89109 DURZLBPIPBVNOX-UHFFFAOYSA-N 284.356 3.513 0 50 CHAA CSc1cccc(NC(=O)COc2ccccc2C)c1 362758 FIOFMDXDBMHMKF-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA CSc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 363440 MBEMVOHKOJLOCA-UHFFFAOYSA-N 293.413 3.518 0 50 CHAA Cc1cc(C)c(C(=O)CSc2nnc(C)s2)c(C)c1 382008 UVBVSMRNEHTKCD-UHFFFAOYSA-N 292.429 3.747 0 50 CHAA CC(C)(C)C(=O)Nc1ccccc1C(=O)c1ccccc1 406724 CKBKIFRHRJPSFJ-UHFFFAOYSA-N 281.355 3.902 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccc(F)cc1 472159 JSNMIBWOUZFYMH-LLVKDONJSA-N 270.307 3.809 0 50 CHAA CCOc1ccc(-c2cc3cccc(OC)c3oc2=O)cc1 490155 MIDQBTUJMPLMQP-UHFFFAOYSA-N 296.322 3.867 0 50 CHAA biogenic CCCCNC(=O)Nc1ccc(C(=O)OCCCC)cc1 1640238 LIQNRRMFEQIEQJ-UHFFFAOYSA-N 292.379 3.565 0 50 CHAA CCCc1cc(C(=O)Nc2ccccc2SC)no1 3908973 WUNROTRAZZYREW-UHFFFAOYSA-N 276.361 3.601 0 50 CHAA O[C@]12CCCC[C@@H]1[C@H](c1ccc3ccccc3c1)NCC2 4031325 LNMZDLQETPKCDD-QYZOEREBSA-N 281.399 3.796 0 50 CHAA Cc1cccc([C@H](O)c2cc(F)cc(Cl)c2)c1 4242510 MDEYQGVHZOZVJU-AWEZNQCLSA-N 250.700 3.869 0 50 CHAA COc1ccc(OC)c(NC(=O)Cc2ccc(C)c(C)c2)c1 5701724 WQQKPSHZXXYCNZ-UHFFFAOYSA-N 299.370 3.502 0 50 CHAA COc1ccccc1CC(=O)N1CCCc2cc(C)ccc21 6730974 VXTPQWOPSULFTM-UHFFFAOYSA-N 295.382 3.526 0 50 CHAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1 15331022 LWSZFGOBISNHCR-LLVKDONJSA-N 291.297 3.679 0 50 CHAA Oc1c(F)cc(F)cc1-c1cccc(-c2cc[nH]n2)c1 20201067 QQAGQJRGALJSNH-UHFFFAOYSA-N 272.254 3.728 0 50 CHAA CN(CC[C@H](c1ccccc1)c1ccco1)C1CCOCC1 20997530 WNDJYOQQXVFCAR-GOSISDBHSA-N 299.414 3.912 0 50 CHAA CCN(Cc1ccccc1)Cc1cccc(OC)c1OC 23282108 DPCAIABNQIWFLG-UHFFFAOYSA-N 285.387 3.726 0 50 CHAA NC[C@@H]1Cc2cc(F)cc(-c3ccc4occc4c3)c2O1 67871436 DOXAAVINIXLGKF-AWEZNQCLSA-N 283.302 3.501 0 50 CHAA Oc1cc(CC[C@H]2CCCCN2)cc(-c2cccnc2)c1 71746187 NAVMILZNYBGFKA-QGZVFWFLSA-N 282.387 3.529 0 50 CHAA Brc1ccc2[nH]cc(CN3CCCC3)c2c1 145064428 DBKPHCKBFAHMNT-UHFFFAOYSA-N 279.181 3.526 0 50 CHAA CC[C@@H](NC(=O)c1cccn1C1CC1)c1cccs1 180833155 XTFGMGDPZZMOAH-GFCCVEGCSA-N 274.389 3.766 0 50 CHAA Nc1cc(Cl)c(Br)cc1OC(F)(F)F 263623235 FUKUNBCJRXWJAA-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA Cc1ncc(CNc2ccccc2OCC(F)(F)F)o1 583651947 WNUIROHPQRAERL-UHFFFAOYSA-N 286.253 3.536 0 50 CHAA CCCc1ccc(C(=O)N2CCCc3cccnc32)s1 637389651 OXOTZKLCTHZMDY-UHFFFAOYSA-N 286.400 3.689 0 50 CHAA C[C@@H](c1ccccc1Cl)N(C)C(=O)OCCCF 841478056 RORZCCCGOZEPPJ-JTQLQIEISA-N 273.735 3.829 0 50 CHAA CO[C@@H](C)c1ccc(-c2nc(N(C)C)nc(C)c2C)cc1 1506400612 VVRBZXRPYVGTQU-ZDUSSCGKSA-N 285.391 3.534 0 50 CHAA CC(C)(C)c1ccc(NC(=O)Nc2c[nH]nc2C2CC2)nc1 2325763825 AOSONPJAKRYZQH-UHFFFAOYSA-N 299.378 3.624 0 50 CHAA CCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 118147 PIOIYNGCXQCBOB-UHFFFAOYSA-N 281.315 3.547 0 50 CHAA O=C(CCN1CCCCCC1)Nc1ccccc1Cl 176515 VESSZQBEFQCLDG-UHFFFAOYSA-N 280.799 3.545 0 50 CHAA CCc1ccccc1NC(=O)c1ccc(OC)c(OC)c1 207981 DXBGMLOYCDFPKW-UHFFFAOYSA-N 285.343 3.519 0 50 CHAA Cc1cccnc1Sc1ncccc1Br 335073 UBSRPLWRJSNQMF-UHFFFAOYSA-N 281.178 3.699 0 50 CHAA CCn1nc(C)c(/C=C/C(=O)Nc2ccc(C)cc2C)c1C 356082 WNIUZTLCOAQDPF-CSKARUKUSA-N 297.402 3.789 0 50 CHAA CCc1cc(=O)oc2cc(OCC=C(C)C)ccc12 388781 UWVOUDIQIGKCSV-UHFFFAOYSA-N 258.317 3.700 0 50 CHAA biogenic O=C(CCC(=O)c1ccc(F)cc1)Nc1ccccc1F 451072 XXZJYVZOQJFWJJ-UHFFFAOYSA-N 289.281 3.566 0 50 CHAA S=C(Nc1ccccc1Cl)N1CCCCC1 453006 IYMYPFOKIFPFRO-UHFFFAOYSA-N 254.786 3.523 0 50 CHAA CC[C@@H]1CCCCN1C(=O)/C=C/c1ccc(F)cc1 461413 BPBSBPQYQFJLGI-KUCQQTCKSA-N 261.340 3.630 0 50 CHAA COc1ccccc1NC(=O)CCC(=O)c1ccc(C)cc1 859540 RJYUYPWUJWZWMP-UHFFFAOYSA-N 297.354 3.605 0 50 CHAA CCCCOc1ccc(-c2csc(NC(C)=O)n2)cc1 1790987 MRCDDHXAXOTQRG-UHFFFAOYSA-N 290.388 3.947 0 50 CHAA CC(C)CC[C@H](C(=O)O)[C@H](C)CC(=O)NC1CCCCC1 2250490 BLHDTATYKOMPBW-HIFRSBDPSA-N 297.439 3.599 0 50 CHAA O=C(O)c1cc(-c2ccccc2C(F)(F)F)ccc1O 2525749 NCKNIKWPHLFUQN-UHFFFAOYSA-N 282.217 3.776 0 50 CHAA CCCCN(CC)C(=O)c1cc(Cl)ccc1OC 2739516 UXGAYKXKTFIDBB-UHFFFAOYSA-N 269.772 3.611 0 50 CHAA COCCCNc1nc(-c2ccccc2)nc2ccccc12 4039346 IPTGTVYCWXDLGY-UHFFFAOYSA-N 293.370 3.745 0 50 CHAA COc1ccc(CCNC2C3CC4CC(C3)CC2C4)cc1 4989223 SZMDMWBJUKDRMG-UHFFFAOYSA-N 285.431 3.652 0 50 CHAA CC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O 6048926 IFFDDRHVXNKUHJ-HNNXBMFYSA-N 256.301 3.596 0 50 CHAA COc1ccc(CCNCc2ccc(C)cc2C)cc1 6681740 OCFWUFKUIQSWKP-UHFFFAOYSA-N 269.388 3.644 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)s2)cc1 6726096 XNHYTAZAAVOFKB-SECBINFHSA-N 295.791 3.901 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F 6728929 FBIYKBPCJJUMCB-UHFFFAOYSA-N 288.278 3.507 0 50 CHAA CC[C@H](O)c1nc2ccccc2n1Cc1ccccc1C 6745612 DDSOKZPFZVUEOW-KRWDZBQOSA-N 280.371 3.836 0 50 CHAA O=C(C1CCC1)N1CCC[C@H](CCc2cccc(F)c2)C1 14970395 GRKYRICGKRDABG-OAHLLOKOSA-N 289.394 3.797 0 50 CHAA Brc1ccc2c(Br)ccnc2c1 32099841 FARNFRFWNKSWAN-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA CC1(C)Cc2cc(-c3nnc4c(Cl)cccn34)ccc2O1 32520238 PVNSZJZRTDFKGW-UHFFFAOYSA-N 299.761 3.763 0 50 CHAA CCCc1nc(C(=O)N[C@H](C)Cc2cccs2)cs1 91694892 ONPGQMNZHLWNMD-SNVBAGLBSA-N 294.445 3.518 0 50 CHAA CC[C@@](C)(NCc1cnc(Cl)s1)c1nccs1 175452292 NGBPTIIMIYFKHF-LLVKDONJSA-N 287.841 3.668 0 50 CHAA C=CC(=O)Nc1cc(C(F)(F)F)ccc1Br 236143599 KTMOHVCQFVUEHG-UHFFFAOYSA-N 294.070 3.592 0 50 CHAA Cc1nc(C)c(C(=O)N2CCC(C)(CC(C)C)CC2)o1 290540484 DFZJOKDHHJDRCI-UHFFFAOYSA-N 278.396 3.580 0 50 CHAA C[C@@H]1C[C@@H]1[C@@H](Nc1cc(Cl)nc(N)n1)c1ccccc1 301270852 HNMGTPLWHKRSSX-PUYPPJJSSA-N 288.782 3.521 0 50 CHAA Cc1ccc(C)c([C@@H](NC2CCOCC2)c2cccnc2)c1 534587714 RCCJBGXLCMHFNA-IBGZPJMESA-N 296.414 3.556 0 50 CHAA COC(=O)c1ccc(-c2ccnc(C(F)F)c2)cc1F 725273574 LXVPCWRCMUEFQB-UHFFFAOYSA-N 281.233 3.612 0 50 CHAA Cc1ccc2oc(C(=O)Nc3ccnn3C3CC3)cc2c1 889691231 CEJHUIOQPVUZCZ-UHFFFAOYSA-N 281.315 3.525 0 50 CHAA COCc1nc(C)cc(N[C@@H](C)c2ccc(F)cc2C)n1 896003392 UOGOSHCQHQKHCO-LBPRGKRZSA-N 289.354 3.552 0 50 CHAA CN1Cc2cc(-c3cc(F)cc4cccnc34)ccc2C1=O 1506421063 DWTODYPITKKQQW-UHFFFAOYSA-N 292.313 3.627 0 50 CHAA Cc1ccc([C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)s1 2325741322 DGRPWSSUUMMQIK-WXHSDQCUSA-N 265.422 3.855 0 50 CHAA COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 137690 WXOLHSJCZPQNRX-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1 146104 CYONGLVNBSZCQH-UHFFFAOYSA-N 295.319 3.775 0 50 CHAA biogenic Cc1sc(NC(=O)c2cccnc2)nc1-c1ccccc1 313303 SRNJCTRFTUVKGW-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA CC(C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1 314417 NNEAOZHBILWNQC-UHFFFAOYSA-N 288.372 3.595 0 50 CHAA COc1ccccc1NC(=O)Nc1cccc2cccnc12 319203 UGWNWQBOYUUGCP-UHFFFAOYSA-N 293.326 3.887 0 50 CHAA CC(=O)c1ccc(C)cc1OC(=O)c1ccccc1C 431820 LHEFPEAOBFUAAL-UHFFFAOYSA-N 268.312 3.725 0 50 CHAA CCc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 449606 BNWBRUBIHMCKRW-MDWZMJQESA-N 281.355 3.910 0 50 CHAA O=C(O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 2521464 WPDNUGLTULFDQJ-UHFFFAOYSA-N 284.702 3.648 0 50 CHAA Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1C 2814224 VVGVYORKJMAOLC-PKNBQFBNSA-N 295.382 3.512 0 50 CHAA biogenic CCN(CC)CCOCCOc1ccc(C(C)(C)C)cc1 2896082 WINUAWLXWFNUKM-UHFFFAOYSA-N 293.451 3.721 0 50 CHAA COc1ccc(CNC2CCCCCC2)c(OC)c1 4986806 BFTGQSUOZBLFCO-UHFFFAOYSA-N 263.381 3.516 0 50 CHAA CN(Cc1ccccc1Cl)C(=S)NC1CCCCC1 6375438 VLDQNOXMBIXCOU-UHFFFAOYSA-N 296.867 3.979 0 50 CHAA CCOc1ccc(CC(=O)N[C@@H](CC)c2ccccc2)cc1 6699171 XBYDHTXDPXNHDQ-SFHVURJKSA-N 297.398 3.895 0 50 CHAA Cc1nn(C2CCCCC2)c2[nH]c(-c3ccccn3)nc12 20995229 ASNKIMAOOIOPLZ-UHFFFAOYSA-N 281.363 3.635 0 50 CHAA Cc1noc(-c2cccc(NC(=O)C3CCCCC3)c2)n1 33012772 UFRPTIFKERXKJU-UHFFFAOYSA-N 285.347 3.564 0 50 CHAA CC(=O)c1ccc(C(C)(C)C)c(Br)c1 37625030 WLCGKVIUOUQONG-UHFFFAOYSA-N 255.155 3.949 0 50 CHAA CN(C(=O)Cc1ccsc1)[C@@H]1CCCc2ccccc21 45294110 FCGPTAXTVDSJHD-MRXNPFEDSA-N 285.412 3.827 0 50 CHAA CCSc1nc2nccc(-c3ccc(Cl)cc3)n2n1 65363374 WBSOQLKHKFJTOB-UHFFFAOYSA-N 290.779 3.557 0 50 CHAA C[C@H](O)c1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1 65409626 KBMAWAHBSKNYGS-LBPRGKRZSA-N 264.328 3.797 0 50 CHAA O=C(c1cc2sccc2[nH]1)N1CCC[C@H]1c1ccccn1 67790343 WVYLKJSODQMJBC-AWEZNQCLSA-N 297.383 3.602 0 50 CHAA C/C=C/CC(=O)N[C@H](C)c1ccc2cc(OC)ccc2c1 67867330 QJEVHLQKBPEVBF-MUBLQREKSA-N 283.371 3.992 0 50 CHAA COc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)C)cc1 71279430 KPZFTUMQAYCECH-CYBMUJFWSA-N 285.347 3.596 0 50 CHAA C[C@@H](c1ccon1)N(C)C(=O)c1ccc2sccc2c1 91973843 SSNSDQSNEQCNRG-JTQLQIEISA-N 286.356 3.723 0 50 CHAA NC[C@H](CCCCc1ccccc1)Oc1ccccc1 96027224 NYYWDYFOQIUSPR-SFHVURJKSA-N 269.388 3.806 0 50 CHAA c1cc(CCN2CCC(c3ccsc3)CC2)ccn1 186937386 AHGMTNGVNBJAOI-UHFFFAOYSA-N 272.417 3.565 0 50 CHAA CC/C=C(\C)C(=O)OCc1csc(-c2ccccn2)n1 194835263 OKEOQXGTBJSBSF-IZZDOVSWSA-N 288.372 3.605 0 50 CHAA Cc1c(F)cccc1-c1ccc(CN[C@@H]2CCO[C@H]2C)o1 225526753 LMKYQIPQPORYNZ-BLLLJJGKSA-N 289.350 3.661 0 50 CHAA CC(C)c1cc(N[C@H](C)c2ccc3c(c2)OCCO3)ncn1 346612352 VZZGVQVVDOVPCB-GFCCVEGCSA-N 299.374 3.544 0 50 CHAA COc1cc(OC)cc(Oc2ncnc3ccsc23)c1 358767049 ISFLRJCDCVIFEW-UHFFFAOYSA-N 288.328 3.501 0 50 CHAA CCCN(Cc1cc(C)ccc1-n1cccn1)C1CC1 822907292 ZOQPKGSAESHNGF-UHFFFAOYSA-N 269.392 3.555 0 50 CHAA CCCCn1ncc(C)c1NC(=O)c1ccc(Cl)s1 1529119080 BCNSIGLABYAPKY-UHFFFAOYSA-N 297.811 3.959 0 50 CHAA Cc1ccc2ccccc2c1-c1nccn1[C@@H]1CCOC1 1857676525 PBHVRHSDNQCVSO-OAHLLOKOSA-N 278.355 3.973 0 50 CHAA C=CC(=O)N(Cc1ccc2[nH]ccc2c1)C1CCCC1 1875382126 RVJLIRBRZCSIIV-UHFFFAOYSA-N 268.360 3.625 0 50 CHAA F[C@@H](OC(F)(F)F)c1nc2ccc(Cl)cc2[nH]1 260876 FMCUEFQDETZCNO-ZETCQYMHSA-N 268.597 3.721 0 50 CHAA COc1cc(-c2ocnc2CC2CC2)cc(Cl)c1OC 2356144690 IZJNGGZPIFCMFN-UHFFFAOYSA-N 293.750 3.965 0 50 CHAA CN(C)C(=O)NC1CCCCCCCCCCC1 3957225 BZJNPVSQQOQVRV-UHFFFAOYSA-N 254.418 3.931 0 50 CHAA Cn1c(CSc2ccccc2)nc2ccccc21 4385922 UNOWOXBKIMHQMQ-UHFFFAOYSA-N 254.358 3.866 0 50 CHAA COc1cccc(NC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 101807322 XADCVSJYYXXUHF-DVZHBHJUSA-N 288.391 3.641 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 9230781 ZLFRHBRVIWDWTC-UHFFFAOYSA-N 283.331 3.679 0 50 CHAA Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C=CCCCC[C@H]21 100107592 RNYCSAMRETXICK-IIAWOOMASA-N 255.361 3.926 0 50 CHAA aggregator Fc1ccc(-c2ccc(NCCc3cccs3)nn2)cc1 20723241 HIXIMKBSOOTISA-UHFFFAOYSA-N 299.374 3.999 0 50 CHAA CCOc1cc(CNc2ccc(F)c(F)c2)ccc1OC 20089464 LBZMIKAGHMNOCF-UHFFFAOYSA-N 293.313 3.984 0 50 CHAA Cc1cccc(C(=O)N2CCC3(CCCC3)C2)c1F 311543099 JEBZZBIRSLFBLQ-UHFFFAOYSA-N 261.340 3.540 0 50 CHAA O=C1c2ccccc2[C@@]2(Br)[C@H]3CC[C@@H](C3)[C@@H]12 216440206 DTGPQHLJVNVICK-COPCRZHJSA-N 277.161 3.519 0 50 CHAA CCOCCN1CCC[C@H](CCc2c(F)cccc2F)C1 72165662 CFFDOZTYNJDKAW-CQSZACIVSA-N 297.389 3.646 0 50 CHAA O=c1c(-c2ccc(Cl)cc2)c(O)oc2cc(O)ccc12 137062703 RTGSKPSHGFLOHD-UHFFFAOYSA-N 288.686 3.525 0 50 CHAA COc1cc(/C=C(\C)C(=O)O)ccc1OCc1ccccc1 43761131 XAUREBQXUHVCAP-JLHYYAGUSA-N 298.338 3.762 0 50 CHAA Fc1ccc(-c2cccc3ccnn23)c2ncccc12 426518346 PWGOLXAIGCXSLT-UHFFFAOYSA-N 263.275 3.689 0 50 CHAA CCOP(=O)(OCC)C1SCCCCS1 43199150 MGOAYMXXUXOLNM-UHFFFAOYSA-N 270.356 3.796 0 50 CHAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2C1 239165245 NTOILMVFBNUTNC-KCXAZCMYSA-N 293.366 3.765 0 50 CHAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](N)CC[C@H]12 253499714 SXFQJBRXNODJBV-FKMNWLKXSA-N 289.463 3.637 0 50 CHAA biogenic O=C(NCC[C@@H]1CCOC1)c1ccccc1-c1ccccc1 534631774 NNHPQBUJFBWTLB-OAHLLOKOSA-N 295.382 3.510 0 50 CHAA CCc1nc(C)c(CNCC2(CC(C)C)CCC2)[nH]1 952971664 FROKQLFYNPFVFJ-UHFFFAOYSA-N 263.429 3.587 0 50 CHAA O=Cc1ccc(Br)c(OCc2ccccc2)c1 82046474 HOSUSGXCHZWIRM-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro COCc1csc(-c2nc3cc(C)ccc3n2C)c1 656485123 KZFBRFRZEDKZSK-UHFFFAOYSA-N 272.373 3.757 0 50 CHAA CCCc1cc(-c2nc(-c3ccccc3CC)no2)n[nH]1 680678160 KHYINXDXMYKTGQ-UHFFFAOYSA-N 282.347 3.642 0 50 CHAA COc1ccc(C)cc1NC(=O)c1cccc(Cl)c1 3058119 SNMBLVOTPHGEPM-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1ccco1 16430180 MSWJUMCXCCQAEJ-UHFFFAOYSA-N 288.322 3.661 0 50 CHAA Cc1cc(NC(=S)Nc2cccc3ccccc23)[nH]n1 17835745 KROIADFMABMIPE-UHFFFAOYSA-N 282.372 3.680 0 50 CHAA Cc1cc(C)c(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1C 5555578 AHYXFNPDMJUEMX-HUUCEWRRSA-N 295.448 3.563 0 50 CHAA CCCC[C@H](CC)C(=O)Nc1nnc(C(C)(C)C)s1 2988428 WQILCYDRJYFHAV-JTQLQIEISA-N 283.441 3.991 0 50 CHAA C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2cccc3ccccc23)C1 6730762 JYCLAIHWADDGSC-HUUCEWRRSA-N 296.414 3.756 0 50 CHAA O=C(NCc1ccccc1)c1ccc2ccccc2c1 271170 DKPOPWSPIGABJL-UHFFFAOYSA-N 261.324 3.770 0 50 CHAA NCCCN1c2ccccc2Sc2ccccc21 19808142 OJPDZEFBOMRMTK-UHFFFAOYSA-N 256.374 3.638 0 50 CHAA in-vitro CCOC(=O)CCSc1cc(C)c2ccccc2n1 1068033 AGGDPZKHTAOJPC-UHFFFAOYSA-N 275.373 3.589 0 50 CHAA CNc1ccccc1C(=O)OCc1ccccc1Cl 471931 UZHXOLQHLXGGJZ-UHFFFAOYSA-N 275.735 3.739 0 50 CHAA C[C@@H](O)C[C@@H]1CCCCN1Cc1csc(C(C)(C)C)n1 225728888 GUNBQHLWLFZASS-OCCSQVGLSA-N 296.480 3.566 0 50 CHAA Cn1cc(-c2nc(Cl)ncc2Cl)c2ccccc21 114003122 MBYZPCLOMQCIEV-UHFFFAOYSA-N 278.142 3.942 0 50 CHAA Fc1ccnc(NC[C@]23CCCC[C@@H]2C3)c1Cl 2325826502 CTCIPNJCLJPPHR-NOZJJQNGSA-N 254.736 3.866 0 50 CHAA c1ccc(-c2nccnc2N2CCCC3(CC2)CC3)cc1 2325875093 FWKHVGUQJKXXQX-UHFFFAOYSA-N 279.387 3.914 0 50 CHAA O=C(Nc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 27926 DBVBCJQAOPQWLE-UHFFFAOYSA-N 291.306 3.821 0 50 CHAA COc1ccc2c(c1)C(=O)CC[C@H]2c1ccccc1 318322 OLIXIHPGDIGWKG-AWEZNQCLSA-N 252.313 3.804 0 50 CHAA c1ccc(-c2nnc(-c3ccncc3)n2-c2ccccc2)cc1 318675 DFWSSSDDKBMVQO-UHFFFAOYSA-N 298.349 3.996 0 50 CHAA O=CN[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 332510 BGEISGVYMSGQEV-CYBMUJFWSA-N 289.787 3.834 0 50 CHAA CCOC(=O)c1csc2cc3c(cc12)OC(C)(C)O3 398886 SDSZJLLXHCZIAV-UHFFFAOYSA-N 278.329 3.585 0 50 CHAA C[C@H]1CCCCN1C(=O)/C=C/c1ccccc1Cl 443694 FJYHHVSIRZMRSM-VMPCVLLUSA-N 263.768 3.754 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1 1058794 GHIUIOOTBMJUDZ-KRWDZBQOSA-N 267.372 3.746 0 50 CHAA CCCc1ccc(OCCCC(=O)NC(C)(C)C)cc1 1787201 OFCCZCSBOKQPDI-UHFFFAOYSA-N 277.408 3.713 0 50 CHAA COc1cc(C)c(CNCCc2ccccc2)cc1C 2059329 JYRULRQWXNJIAP-UHFFFAOYSA-N 269.388 3.644 0 50 CHAA CN1CCC(N[C@H](Cc2ccccc2)c2ccccc2)CC1 2498820 HYYKSDDCUIGJTB-HXUWFJFHSA-N 294.442 3.654 0 50 CHAA COc1cccc(OCCOc2ccc(Cl)cc2)c1 2986883 AVNOTCODPATBOY-UHFFFAOYSA-N 278.735 3.806 0 50 CHAA Cc1cc(C(=O)O)c2cc(Cl)cc(Cl)c2n1 3756863 NHWSMEWGHBKRLI-UHFFFAOYSA-N 256.088 3.548 0 50 CHAA COc1ccc([C@@H]2CCCN2C(=O)c2cccs2)cc1 4099615 JBZDUTQNCUCTJG-AWEZNQCLSA-N 287.384 3.734 0 50 CHAA COc1ccc(CCN[C@@H](C)CCc2ccc(O)cc2)cc1 4989294 NWPBZZZSRRSPMT-HNNXBMFYSA-N 299.414 3.554 0 50 CHAA CC(C)CCC[C@@H](C)NC(=O)NC1CCCCC1 5497672 AUWYSHKCOISDBY-CYBMUJFWSA-N 254.418 3.833 0 50 CHAA c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@H]23)cc1 12661677 LZVNOMSZAGXFQZ-PVAVHDDUSA-N 251.329 3.931 0 50 CHAA biogenic Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)o1 13325815 ZCOMICRYQPERAS-UHFFFAOYSA-N 287.212 3.998 0 50 CHAA CCOc1ccc(CNc2cccc(C(=O)O)c2C)cc1 16578269 CVUSJXGXZUKNKV-UHFFFAOYSA-N 285.343 3.704 0 50 CHAA COc1c(C)cnc(CN(C)[C@@H](C)c2cccs2)c1C 67227070 KXBZONBLBAEJPP-ZDUSSCGKSA-N 290.432 3.962 0 50 CHAA C[C@@H]1CCCN(C(=O)C2(c3ccccc3)CCCC2)C1 72115810 HTMQEIDXUDNNAE-OAHLLOKOSA-N 271.404 3.757 0 50 CHAA C[C@H](c1cccnc1)N(C)Cc1coc(-c2ccccc2)n1 127753992 GTDWRBQYQCARBH-CQSZACIVSA-N 293.370 3.930 0 50 CHAA CC[C@H](OC1CCCC1)C(=O)N1CCCC[C@H]1C(C)C 170629848 IFPQCPJEUWCPTR-HOTGVXAUSA-N 281.440 3.761 0 50 CHAA Cc1ccccc1[C@@H](C)N(CC(C)C)C(=O)c1cnccn1 241720806 QSLBAKMJVGNMBS-OAHLLOKOSA-N 297.402 3.644 0 50 CHAA CC[C@@](C)(CCNC1CCOCC1)c1ccccc1OC 534592743 GVGRGPQYTBDCDU-SFHVURJKSA-N 291.435 3.522 0 50 CHAA Oc1ccc(-c2nc([C@@H]3CCC[C@@H]4C[C@H]43)no2)cc1Cl 656047105 DTWQVCNLKYMSRA-FBIMIBRVSA-N 290.750 3.999 0 50 CHAA Cc1cnc(CN(C)Cc2ccc(CC(C)C)s2)[nH]1 823701071 GOYYEDISPZDODC-UHFFFAOYSA-N 277.437 3.610 0 50 CHAA CN(C)Cc1cccc(-c2ccnc(C(F)(F)F)c2)c1 904760876 TVVKLBWKHWBAEB-UHFFFAOYSA-N 280.293 3.829 0 50 CHAA CC(C)c1cc(N(C)Cc2ccc3ccccc3n2)ncn1 1704313404 POZIYKRKAQEHFE-UHFFFAOYSA-N 292.386 3.785 0 50 CHAA CCc1ncnc(-c2cc(Cl)c(O)cc2C)c1F 1772707458 SXOOLTTYMYPLFO-UHFFFAOYSA-N 266.703 3.513 0 50 CHAA CC(=O)N1CCCc2cc(-c3ccc(F)c(C)c3O)ccc21 1772710209 OSZJYEIKXYSLIN-UHFFFAOYSA-N 299.345 3.806 0 50 CHAA COc1ccc(C)cc1-c1cnc2c(OC(C)C)nccn12 2356155697 JZGLHKNFJMZQQN-UHFFFAOYSA-N 297.358 3.501 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1 301357 FBGGOVMWWLQSIM-UHFFFAOYSA-N 271.147 3.787 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccccc1 318486 XGGBKANBFOGYAV-JKSUJKDBSA-N 297.398 3.591 0 50 CHAA CC(C)c1cccc(C(C)C)c1NC(=O)N1CCOCC1 396998 ZGUKEOZQQLNVEO-UHFFFAOYSA-N 290.407 3.798 0 50 CHAA Fc1ccc(-c2cnc3cnccn23)c(C(F)(F)F)c1 2356152056 OMRXKHKSBUHDLZ-UHFFFAOYSA-N 281.212 3.554 0 50 CHAA Oc1ccccc1C(O)(c1ccccc1)c1ccccc1 4154605 NQEGTKPUEXVZTO-UHFFFAOYSA-N 276.335 3.676 0 50 CHAA c1csc(-c2nn3c(-c4cccs4)nnc3s2)c1 4511870 GSAAGKIYIQLODX-UHFFFAOYSA-N 290.398 3.643 0 50 CHAA COc1ccc(C(=O)O)cc1C12CC3CC(CC(C3)C1)C2 4718122 RWZRMETXJWTWQW-UHFFFAOYSA-N 286.371 3.861 0 50 CHAA Cc1ccsc1C(=O)Nc1ccnn1C1CCCC1 57767582 BDVLNWBLCCHFOR-UHFFFAOYSA-N 275.377 3.620 0 50 CHAA COc1ccc(C[C@H](C)NC2CCCCCC2)cc1OC 20551731 BOSZVZDEZMYTAN-AWEZNQCLSA-N 291.435 3.947 0 50 CHAA Cn1cccc1C(=O)N1CCCC[C@H]1c1cccc(F)c1 77406368 NZQMRVBKDNKKRA-HNNXBMFYSA-N 286.350 3.532 0 50 CHAA Cc1c(C(=O)O)c2ccccc2n1Cc1ccccc1F 216719814 QVISAQHGBMHJQJ-UHFFFAOYSA-N 283.302 3.835 0 50 CHAA Cc1occc1SCc1nnc(C2CC2)n1C1CC1 131403311 LZFGFNZPUYCTGF-UHFFFAOYSA-N 275.377 3.684 0 50 CHAA CC(=O)N[C@H](C)c1ccc(-c2ccccc2N(C)C)cc1 426627809 OPJCUNYIPDTCNZ-CYBMUJFWSA-N 282.387 3.617 0 50 CHAA Cc1cc2cc(C(=O)N3Cc4ccccc4C3)ccc2o1 91808668 RLIQCOYHJURRGZ-UHFFFAOYSA-N 277.323 3.897 0 50 CHAA CC(C)c1cnc(NCc2cccc3c2OCCO3)s1 182349884 CLJJJLVIHHAAFF-UHFFFAOYSA-N 290.388 3.650 0 50 CHAA CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)SC 298395475 GKOSLJWOKNVXSW-MNOVXSKESA-N 251.395 3.890 0 50 CHAA CN(Cc1ccoc1)Cc1cncn1C1CCCCC1 244716303 LMRJLPDVNMOAFB-UHFFFAOYSA-N 273.380 3.613 0 50 CHAA Cc1[nH]cnc1CN1CCCCC[C@@H]1c1cccc(F)c1 252483623 FGBRZNVOELCIQZ-QGZVFWFLSA-N 287.382 3.975 0 50 CHAA CNC(=O)c1ccc(OC)c(-c2c[nH]c3ccc(C)cc23)c1 534589966 RLHQGONXFRFSMF-UHFFFAOYSA-N 294.354 3.512 0 50 CHAA CCCC[C@@H](NC(=O)c1cc(C)oc1C)c1cccnc1 670457180 FOZDOYMDTJUQNP-MRXNPFEDSA-N 286.375 3.953 0 50 CHAA Cc1noc(C2CC2)c1NCc1cnc(C2CC2)s1 952964414 QWRNJMGNRKFPFR-UHFFFAOYSA-N 275.377 3.806 0 50 CHAA FC(F)(F)c1cc2[nH]ccc2cc1Br 43828016 BANFNSUAJPLWMG-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA in-vitro COC[C@@H](C)S[C@H](C)c1nc2ccccc2o1 170592869 CUWLIAJJXLZKCR-NXEZZACHSA-N 251.351 3.657 0 50 CHAA Cc1c(Cl)cccc1NC(=O)Cc1cccc(O)c1F 170596773 FJXYHLAVBGCHQP-UHFFFAOYSA-N 293.725 3.674 0 50 CHAA COc1ccc2c(N[C@@H]3CCC[C@@H](N(C)C)C3)ccnc2c1 765517568 QDYYKQCGXBKCSI-ZIAGYGMSSA-N 299.418 3.528 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1F 46201 OZKLXQSOJAQSAE-CSKARUKUSA-N 255.292 3.786 0 50 CHAA CC(C)c1cc(NC2(c3cc(F)ccc3F)CC2)ncn1 1772706709 LIOBLKHXGAWLKJ-UHFFFAOYSA-N 289.329 3.979 0 50 CHAA CCCCOc1ccc(Br)c(F)c1F 16159349 VZOZRBSBWHDDHS-UHFFFAOYSA-N 265.097 3.906 0 50 CHAA Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1C 4163242 BRLIQGXWNYRYBP-UHFFFAOYSA-N 292.338 3.606 0 50 CHAA O=C(Nc1ccon1)c1sc2cc(F)ccc2c1Cl 4197038 UQSVQYOKOKYETM-UHFFFAOYSA-N 296.710 3.934 0 50 CHAA CCOc1ccccc1NC(=O)Nc1ccc(OC)cc1 6741846 XTXFOCLODAHFCL-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA C[C@H]1CCCC[C@H]1NC1CCN(Cc2ccccc2)CC1 4989537 RBOBTSNPUDJFPQ-QFBILLFUSA-N 286.463 3.819 0 50 CHAA O=C(O)COc1ccc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1 2332241342 WIWCHWGNONICJI-IDUGSBLSSA-N 286.371 3.618 0 50 CHAA CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 49678 YYTIMNZHEQSAIU-UHFFFAOYSA-N 297.354 3.988 0 50 CHAA Cc1ccc2c(NC(=O)c3ccccc3F)cccc2n1 227147 NGKUWZFUWCBNCO-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA Cc1cn2c3ccccc3n(Cc3ccccc3C)c2n1 241462 BUDVIVJUXYQLGG-UHFFFAOYSA-N 275.355 3.954 0 50 CHAA OCc1ccc(OCc2ccc(F)cc2)c(Cl)c1 474331 NJTYFRLXJKERLW-UHFFFAOYSA-N 266.699 3.550 0 50 CHAA Cc1cc(C(=O)N[C@@H]2CCCc3ccccc32)cs1 1052154 PPXVJMFRFVDZHB-OAHLLOKOSA-N 271.385 3.864 0 50 CHAA c1ccc(C2CCC(NCCCn3ccnc3)CC2)cc1 2498882 DVEUYPRCISUJOR-UHFFFAOYSA-N 283.419 3.589 0 50 CHAA O=C(Nc1ccccc1)N[C@@H]1CCCc2ccccc21 4072321 PRLCDYYJHOPUTH-MRXNPFEDSA-N 266.344 3.886 0 50 CHAA CCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2 4286360 LVWYWXLMDBCCKZ-UHFFFAOYSA-N 298.429 3.946 0 50 CHAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CCC2 4488767 BJFBZCMAPVQWEQ-UHFFFAOYSA-N 289.375 3.578 0 50 CHAA CC1=C(C(=O)Cn2c(C)csc2=S)CCC1 43198786 KKWHWWTYTQDYJR-UHFFFAOYSA-N 253.392 3.657 0 50 CHAA CC[C@@H](C)n1nccc1NC(=O)c1nc(C(C)C)cs1 55361063 CYPZOBWPVFTKRI-SNVBAGLBSA-N 292.408 3.686 0 50 CHAA O=C(c1ccoc1)N1CCCC[C@H]1c1ccc(F)cc1 77564497 KQCHXUMBIBAHQW-HNNXBMFYSA-N 273.307 3.786 0 50 CHAA FC(F)(F)c1ccnc(NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 92045567 JALFRVZXMBXBOK-OUAUKWLOSA-N 283.297 3.510 0 50 CHAA Cc1ccc([C@@H](C)CCN(C)Cc2c(C)noc2C)o1 97600928 KLWKMIDRSALYDI-NSHDSACASA-N 276.380 3.818 0 50 CHAA IC12CC(C3CCCCC3)(C1)C2 138922426 TUGBOMGEEZHCQR-UHFFFAOYSA-N 276.161 3.924 0 50 CHAA Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)co1 187406808 VUQSKELZAFACKM-CXAGYDPISA-N 283.371 3.854 0 50 CHAA CC(C)c1noc(CCN[C@@H](C)c2csc(Cl)c2)n1 191359678 HJNRPVBSGAVKHM-VIFPVBQESA-N 299.827 3.801 0 50 CHAA C[C@@H](c1cccc(-c2cnc3cccnn23)c1)N1CCCC1 426668227 FAXBBTSGRGSENZ-AWEZNQCLSA-N 292.386 3.553 0 50 CHAA O[C@@H]1CCCCC2=CC=CC=C(C=C2)CCCC[C@H]1O 1501069126 FQEMVWBKYOZNAW-QZTJIDSGSA-N 274.404 3.821 0 50 CHAA C[C@H]1CC(Nc2nc(-c3cccnc3)cs2)C[C@H](C)O1 1615044924 UNBKWUQITBRTGN-QWRGUYRKSA-N 289.404 3.573 0 50 CHAA Cc1nccc(-c2ccccc2)c1C(=O)N1C[C@@H]2C[C@]2(C)C1 1772819459 UNMJBOLBOYOENI-HNAYVOBHSA-N 292.382 3.539 0 50 CHAA C=CC(=O)N(Cc1ccccc1)[C@@H]1CCCC12CCOCC2 1875382564 GZZDKFLEDGECQM-QGZVFWFLSA-N 299.414 3.551 0 50 CHAA CC[C@H]1CCC[C@@H]1CNC(=O)NCCC1CCCC1 2325879990 OYCVACPOLPSERL-LSDHHAIUSA-N 266.429 3.692 0 50 CHAA Cc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1 91449 OMSUGCNZMCSVCQ-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA CC(C)(C)c1ccccc1OCC(=O)NC1CCCCC1 133572 LWPUHIMNVOXBAL-UHFFFAOYSA-N 289.419 3.812 0 50 CHAA CC1(C)[C@H]2CC[C@]1(C)c1c2c(C(=O)O)nn1-c1ccccc1 204610 TWKWHPUPCOCRHI-KPZWWZAWSA-N 296.370 3.745 0 50 CHAA O=C(c1cccs1)N1CCC(Cc2ccccc2)CC1 272346 WQEXXRHQNSFQCS-UHFFFAOYSA-N 285.412 3.843 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccccc2Cl)c(C)c1 362313 VKTQSFQYNCSXCN-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCOc1ccc(NC(=O)CCc2ccccc2)cc1 369231 IDRPLMISZBUHAR-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA O=C1C[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 399942 LXZBKYRWRVPJBC-AWEZNQCLSA-N 257.720 3.818 0 50 CHAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCO1 460500 SUQPOQPWHZDHKW-JTQLQIEISA-N 294.565 3.764 0 50 CHAA CC(C)(C)c1ccc(OC(=O)c2cccc(N)c2)cc1 991276 DKWHAGAVFNEDHV-UHFFFAOYSA-N 269.344 3.786 0 50 CHAA biogenic Cc1cccc2c(C(=O)O)cc(-c3cccs3)nc12 2521241 SRPFZIXAUMPPGN-UHFFFAOYSA-N 269.325 3.970 0 50 CHAA in-vitro CCOc1ccccc1OCCOc1ccccc1 2985464 YKFKKFXYEOZPEM-UHFFFAOYSA-N 258.317 3.543 0 50 CHAA Cc1ccc(OCCCN2CCCC2)c(Br)c1 3003299 UEXIKECOEMSQIF-UHFFFAOYSA-N 298.224 3.622 0 50 CHAA Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 4307196 JYZFTFSFTNUABA-UHFFFAOYSA-N 284.286 3.820 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nccs1 4390372 QCHKABRSUMSQLY-UHFFFAOYSA-N 276.405 3.688 0 50 CHAA CCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 4942946 HRYZQCRCFIDPRZ-UHFFFAOYSA-N 265.740 3.718 0 50 CHAA C[C@@H]1CCCCN1C(=O)C12CC3CC(CC(C3)C1)C2 5103047 BHAMTYPRJYBKRD-JISDDCRVSA-N 261.409 3.604 0 50 CHAA COC(=O)[C@H](Sc1ccccc1)c1ccccc1 6490471 OYDWOXZWBYAYBR-CQSZACIVSA-N 258.342 3.693 0 50 CHAA CC(C)(C)NC(=O)Nc1cccc(Cl)c1Cl 6727057 KWDDTKHLLOYYLW-UHFFFAOYSA-N 261.152 3.913 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2ccc(OC)cc2)cc1 6741269 FNTSYVFSRWIOHF-ZDUSSCGKSA-N 283.371 3.749 0 50 CHAA CCC(=O)Nc1cccc(OCc2ccccc2)c1 8723219 ZKYLHRATNAXYDP-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA O=C(Nc1cccc(F)c1)c1cc(F)c(F)c(F)c1F 14427770 SODHCORYVGIGCA-UHFFFAOYSA-N 287.187 3.634 0 50 CHAA COCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 16578364 XCXZYNSKSIAKAC-UHFFFAOYSA-N 299.292 3.701 0 50 CHAA COc1cccc(CNc2ccc(C(=O)O)c(Cl)c2)c1 16579170 XAZKQFISXMLNNE-UHFFFAOYSA-N 291.734 3.659 0 50 CHAA CCc1ccc(-c2nc3c(cnn3C(C)C)[nH]2)cc1 19720660 DZMWTCHJXJARHG-UHFFFAOYSA-N 254.337 3.570 0 50 CHAA CN(Cc1ccc2cc(O)ccc2c1)C[C@@H]1CCCCO1 97463648 NAXKMAZDUFRXPU-SFHVURJKSA-N 285.387 3.546 0 50 CHAA C[C@@H](Nc1nccc(-c2ccccn2)n1)C1=CCCCC1 97674050 HYYABDIISPGJLJ-CYBMUJFWSA-N 280.375 3.839 0 50 CHAA Cc1ncc(C(C)C)c(-c2ccccc2CN(C)C)n1 97679908 XACZAJPUPIOZMA-UHFFFAOYSA-N 269.392 3.637 0 50 CHAA CC(=O)c1ccc(OCc2nccs2)c(Cl)c1 128513682 OTZQBAKCCDIPJY-UHFFFAOYSA-N 267.737 3.578 0 50 CHAA Cc1noc(C)c1[C@@H](C)Nc1noc(-c2ccccc2)n1 157570290 CZNHBLMHHOZCDE-SECBINFHSA-N 284.319 3.515 0 50 CHAA CC(=O)Nc1cccc([C@H](C)N[C@H](C)c2cccc(O)c2)c1 237359310 VMWUSECJBYMNOD-QWHCGFSZSA-N 298.386 3.762 0 50 CHAA CN(C)Cc1ccc(-c2ccc3cc[nH]c3c2)cc1 1123365012 YKSZTZMVNKOQRZ-UHFFFAOYSA-N 250.345 3.897 0 50 CHAA COc1cnccc1-c1ccc2sc(C)nc2c1 1243073936 UPPMFJXRUCRTQO-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA CN(CC[C@H]1CCCCO1)c1ccnc2ccccc12 1506397407 RGWUESIRAYDWLS-CQSZACIVSA-N 270.376 3.630 0 50 CHAA O[C@@H]1CCC[C@@]12CCCN(Cc1cccc3ccccc13)C2 1704300426 VFMNEDARUBAPHC-UXHICEINSA-N 295.426 3.967 0 50 CHAA NCC1CC2(C1)CC(OCc1ccccc1)(C(F)(F)F)C2 1857782894 AGHHTIWSDJGCQE-UHFFFAOYSA-N 299.336 3.653 0 50 CHAA OC[C@]1(NCc2cccc(CC3CCC3)c2)CCC[C@@H]2C[C@H]21 2325841942 KPLJPNTVLVAPJE-VAMGGRTRSA-N 299.458 3.670 0 50 CHAA CCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 112009 GNYUUUNMUQAFNC-UHFFFAOYSA-N 266.296 3.859 0 50 CHAA biogenic COC(=O)c1ccccc1C(=O)c1cccc2ccccc12 193141 YFIROWGKGBPJJJ-UHFFFAOYSA-N 290.318 3.857 0 50 CHAA Clc1ccc(C[n+]2csc3ccccc32)cc1 272559 ZZZBDFMMLNTZRI-UHFFFAOYSA-N 260.769 3.891 0 50 CHAA CC(C)c1ccc(OCC(=O)NC2CCCCC2)cc1 304029 AUZJTJUAUWMFQG-UHFFFAOYSA-N 275.392 3.638 0 50 CHAA O=C(NCc1ccc(Cl)cc1)C1CCCCC1 409049 DENDBTPOCLQBIE-UHFFFAOYSA-N 251.757 3.537 0 50 CHAA Cc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1Cl 460306 MKHYCSRBNALATF-UHFFFAOYSA-N 286.973 3.957 0 50 CHAA OCc1cc(Cl)ccc1OCc1ccc(F)cc1 475761 HFZGZFVNUCZHJT-UHFFFAOYSA-N 266.699 3.550 0 50 CHAA Cc1ccccc1-c1noc(COc2ccccc2)n1 1070410 ITCNRVKMVBZSBW-UHFFFAOYSA-N 266.300 3.624 0 50 CHAA O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccc1O 1075133 PAYUQXMGTXCRLF-UHFFFAOYSA-N 296.153 3.880 0 50 CHAA O=C(Nc1ccc2c3c(cccc13)CC2)c1cccnc1 1207241 HKFVKSQAGLCOPV-UHFFFAOYSA-N 274.323 3.586 0 50 CHAA COc1ccc(OC)c(-c2cc3ccccc3[nH]2)c1 1519044 JGUXZQUIXPKHDB-UHFFFAOYSA-N 253.301 3.852 0 50 CHAA CCOc1ccccc1NC(=O)COc1ccc(C)c(C)c1 2592787 FDPGGLOLASTTJU-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA O=C(COC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 2595488 VPOIEWZUVHVGLB-UHFFFAOYSA-N 292.693 3.519 0 50 CHAA O=Cc1c(-c2ccc(F)cc2)nc2ccc(Cl)cn12 2599700 ICZASNNGMBMJOA-UHFFFAOYSA-N 274.682 3.606 0 50 CHAA in-vitro COc1ccc(CNCc2ccccc2)cc1Cl 4838640 ANNMIRLECRIUBN-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA CSc1ccccc1-c1nc(-c2cccnc2)no1 4982924 LLWWTIRYPSAMEX-UHFFFAOYSA-N 269.329 3.521 0 50 CHAA CC(C)(C)c1nnc2sc(-c3ccc(Cl)cc3)nn12 5015423 HDKBTNPCCMRRTF-UHFFFAOYSA-N 292.795 3.804 0 50 CHAA O=C(O)c1cc(Cl)ccc1OCc1ccccc1 5737003 ULFLACGIFMTNGR-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA COc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1OC 5818447 BYOSHWCTEYOKIZ-UHFFFAOYSA-N 268.316 3.556 0 50 CHAA biogenic C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 6482817 MUMGGOZAMZWBJJ-QSMSVPEVSA-N 288.431 3.879 0 50 CHAA biogenic,in-vitro CCO[C@]1(C(F)(F)F)C=C(Cl)c2ccccc2O1 6668629 FQLQONGRAGGLSW-LLVKDONJSA-N 278.657 3.954 0 50 CHAA Cc1cccc(NC(=O)N[C@H](C)c2ccncc2)c1C 6700235 PTQPTSIFBMYKNJ-CYBMUJFWSA-N 269.348 3.581 0 50 CHAA CCOc1ccccc1NC(=O)Nc1ccc(Cl)cn1 6731322 YITPFIZLNIODGK-UHFFFAOYSA-N 291.738 3.778 0 50 CHAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccnc1 7504948 KSQDEEVOAWRVOS-ZDUSSCGKSA-N 298.386 3.785 0 50 CHAA CC1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12228838 OUWCQYUGLMORRY-UHFFFAOYSA-N 291.782 3.622 0 50 CHAA Cc1nnc(NC(=O)c2ccccc2SC(C)C)s1 12865252 BOGSSBZGCRJWQL-UHFFFAOYSA-N 293.417 3.599 0 50 CHAA COc1ccccc1CNCCc1ccc(Cl)cc1 19720958 IGCXVOWFGAPLMT-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA COc1ccc(OCCN2CC[C@@H]3CCCC[C@@H]3C2)cc1 19742408 USQZELJYEHCPIT-JKSUJKDBSA-N 289.419 3.586 0 50 CHAA C[C@@H](c1ccccc1)c1nccn1CCC1CCN(C)CC1 71765644 IXABWTGHUYUHMF-INIZCTEOSA-N 297.446 3.767 0 50 CHAA CC[C@@H](NCc1cnc(N(C)C)s1)c1cccs1 77507263 NZLITWYBERDCLX-LLVKDONJSA-N 281.450 3.512 0 50 CHAA COc1ccc(C)nc1-c1cnc2ccccc2c1 96130962 LTFAZZUSPWQNNI-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA Brc1ccc(CCCCn2ccnc2)cc1 113769704 FZNINMHMRBYDPR-UHFFFAOYSA-N 279.181 3.669 0 50 CHAA CC(C)(C)n1nc(-c2ccc(C(F)(F)F)cc2)cc1N 142394725 OBAKGHNWLDGHBT-UHFFFAOYSA-N 283.297 3.906 0 50 CHAA Cc1ccc(C)c(C(=O)Nc2nccn2-c2ccccc2)c1 170614311 BHBXFKJOVOBDEW-UHFFFAOYSA-N 291.354 3.741 0 50 CHAA Cc1ccc(-n2cc(O)c(-c3ccc(F)cc3)n2)cc1 215850763 IHBGYSWYZSZKRO-UHFFFAOYSA-N 268.291 3.692 0 50 CHAA COc1ccc(C2(C(=O)N[C@H](C)C3=CCCCC3)CC2)cc1 252500587 SYLVJXQILGGGGU-CQSZACIVSA-N 299.414 3.732 0 50 CHAA Cc1ccc(CN(C)[C@H](C)c2cc(C)c(C(=O)O)o2)s1 572249511 NTNOILXICLUBIP-LLVKDONJSA-N 293.388 3.849 0 50 CHAA CC(C)[C@]1(Cc2ccccc2)CCCN1C(=O)c1cocn1 585113671 IERUMCBURYTHAB-GOSISDBHSA-N 298.386 3.548 0 50 CHAA CCn1cccc(NCc2cccc(C(C)C)c2)c1=O 902120183 UQBQQSRFWZOXBK-UHFFFAOYSA-N 270.376 3.604 0 50 CHAA Cc1cc(NC(=O)[C@@]23CCCC[C@H]2C3)cnc1C(F)F 1262816484 YIQRJZDHYDTUQL-ZUZCIYMTSA-N 280.318 3.846 0 50 CHAA CCO[C@@H](C)c1ccc(-c2cncc(OC)c2)cc1 1529127015 XLPUVYXIDITXJE-LBPRGKRZSA-N 257.333 3.855 0 50 CHAA CCOc1ccc(CN(CC)Cc2scnc2C)cc1 1704352932 NJESWEULEIBUEN-UHFFFAOYSA-N 290.432 3.872 0 50 CHAA CC(C)c1ccc(-c2noc([C@H]3CCCN3C)n2)cc1 1875281097 PGBUSZIEVZRCFJ-CQSZACIVSA-N 271.364 3.627 0 50 CHAA CC1(C)[C@H]2CC[C@@]13CCN(c1nc4ccccc4[nH]1)[C@H]3C2 2325828601 MCULEGYEONWVRG-QITLCBANSA-N 281.403 3.968 0 50 CHAA COc1ccccc1-c1cc(C(=O)O)c2ccccc2n1 204971 FESGWXLVLIYOOB-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA biogenic O=C(Nc1cc(Cl)ccc1Cl)c1ccncc1 290758 LQIDAYWUWLRPAP-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA COc1ccccc1CNC(=O)c1ccc(C(C)(C)C)cc1 299244 YGMJLMBZCAVOSS-UHFFFAOYSA-N 297.398 3.923 0 50 CHAA CCOC(=O)[C@@H](C)C1=CCCc2c(C)ccc(C)c21 397146 LPKQZGGDFFFITK-ZDUSSCGKSA-N 258.361 3.832 0 50 CHAA O=S(=O)(c1ccccc1)c1cccc2ccccc12 399867 RBSJYIWGJOQHJL-UHFFFAOYSA-N 268.337 3.673 0 50 CHAA O=C(CCc1ccccc1)Oc1ccc(Cl)cc1 451410 KYCIZZNPNUORSI-UHFFFAOYSA-N 260.720 3.878 0 50 CHAA Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)o1 477028 WHWWUUIHGZSDQQ-UHFFFAOYSA-N 277.732 3.878 0 50 CHAA aggregator CCC1=C[C@](C)(CC)N2C(=O)C(=O)c3cc(C)cc1c32 2212001 OBDZIFLHJDWJRF-KRWDZBQOSA-N 269.344 3.500 0 50 CHAA CCOC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1 2566040 HIQPISGKBJHKIN-UHFFFAOYSA-N 295.338 3.924 0 50 CHAA in-vitro C[C@@H](Oc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 2759066 ZIHCSSPPKOUGKT-KDOFPFPSSA-N 295.382 3.648 0 50 CHAA CC(C)(C)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 2831448 WNDGUOSBVPUVQD-UHFFFAOYSA-N 293.366 3.780 0 50 CHAA biogenic Fc1ccccc1OCCCCSc1ncccn1 2845411 VCOHFUQHACDAHD-UHFFFAOYSA-N 278.352 3.567 0 50 CHAA C[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1 4019983 GULDKCIYDPMQQB-FNDVETGQSA-N 251.329 3.577 0 50 CHAA C(=C/c1nnc(-c2cccs2)o1)\c1ccccc1 4657171 ZENDYEIARJRNJW-CMDGGOBGSA-N 254.314 3.969 0 50 CHAA O=C(CCCc1ccccc1)N1CCCCCCC1 6700141 PSXKTHUHUUVQCW-UHFFFAOYSA-N 259.393 3.802 0 50 CHAA CC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1 6966010 ABZKPUKCRAFMDI-UHFFFAOYSA-N 298.411 3.684 0 50 CHAA Clc1ccccc1CN1CCc2sccc2C1 19594599 PHWBOXQYWZNQIN-UHFFFAOYSA-N 263.793 3.960 0 50 CHAA fda Cc1cc(C)n(CCCN2CCC[C@@H](c3ccccc3)C2)n1 20206520 QAKZNOWAIXHPDB-LJQANCHMSA-N 297.446 3.770 0 50 CHAA COc1ccc(COc2ccc(C(F)(F)F)cn2)cc1 38537014 ACZASXZHQDCDLJ-UHFFFAOYSA-N 283.249 3.688 0 50 CHAA in-vitro CO[C@@H](C)c1cccc(-c2cc(C3CC3)ncn2)c1 97641938 PURKYOMWYNEOIJ-NSHDSACASA-N 254.333 3.728 0 50 CHAA Clc1ncnc2[nH]c3cc(Br)ccc3c12 146959259 JTKLBFLEKNFYSV-UHFFFAOYSA-N 282.528 3.527 0 50 CHAA CC1(C)C[C@@H](NC(=O)c2csc3ccccc23)CCO1 154382016 ASGRGWZXALFYLU-NSHDSACASA-N 289.400 3.589 0 50 CHAA CC1(C)[C@H]2C=C([Sn](C)(C)C)CC[C@H]21 169831989 KYSDUTHZFIKIQN-FPVLLIHKSA-N 285.019 3.856 0 50 CHAA C[C@@H]1CCN(C(=O)C[C@@H]2C=CCC2)[C@@H](c2ccco2)C1 227265966 GKVDODOCCRFVJS-RBSFLKMASA-N 273.376 3.936 0 50 CHAA CC(C)C[C@@H](C)OC(=O)c1cccc(Cn2ccnc2)c1 253425147 PVLXNFHTPSBHEF-CQSZACIVSA-N 286.375 3.523 0 50 CHAA CC(C)[C@H]1N(C(=O)Nc2ccnn2C(C)(C)C)CC1(C)C 296938243 QNEDVSNSGVBZMO-CYBMUJFWSA-N 292.427 3.536 0 50 CHAA C[C@@H](C(=O)NCc1ccc(C2CC2)cc1F)c1ccccn1 358890834 AYTVZWUIPMJPEE-GFCCVEGCSA-N 298.361 3.518 0 50 CHAA COc1ccc(F)cc1-c1cc(C(C)C)nc(C)n1 426534084 RCBDHPDHSGYLFJ-UHFFFAOYSA-N 260.312 3.723 0 50 CHAA Cc1ncsc1-c1ccc(CNC(=O)C2CC=CC2)cc1 606445505 YWVZZPYXCARUQF-UHFFFAOYSA-N 298.411 3.701 0 50 CHAA Cc1nc([C@@H]2CCCN2c2nc3cccc(C)c3o2)[nH]c1C 1336825166 YEIYHZIAXHYDAQ-AWEZNQCLSA-N 296.374 3.818 0 50 CHAA CC[C@]12C[C@H]1CN(Cc1c(C)nn(-c3ccccc3)c1C)C2 1800412145 VARLIXCVDQUNCV-QFBILLFUSA-N 295.430 3.721 0 50 CHAA COc1cc(CSCC[C@@H]2CC[C@H](C)O2)ncc1C 1875298460 BGSFPZDEUNYWSJ-JSGCOSHPSA-N 281.421 3.589 0 50 CHAA CC[C@@H](C(=O)Nc1cccc(C)n1)c1ccccc1 30791 KXEYSPHECILBQN-CQSZACIVSA-N 254.333 3.522 0 50 CHAA O=C(O)c1c(F)c(F)c(F)c(F)c1Cc1ccccc1 186880 IQLYWNFLXJQSOX-UHFFFAOYSA-N 284.208 3.532 0 50 CHAA COc1ccc2occ([C@@H](O)c3ccccc3)c2c1 196652 HQFREHMRVQXXRY-INIZCTEOSA-N 254.285 3.523 0 50 CHAA OC[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 215284 OBSMXOMTTVWPPX-KRWDZBQOSA-N 281.399 3.558 0 50 CHAA CC(C)(C)c1cc(CCO)cc(C(C)(C)C)c1O 297179 BRZPJNCKIKTYBE-UHFFFAOYSA-N 250.382 3.522 0 50 CHAA in-vitro Cc1ccc(Cl)cc1NC(=O)Cc1ccccc1 299317 WIEPZRROQPIACC-UHFFFAOYSA-N 259.736 3.830 0 50 CHAA O=C(Nc1ccc(F)cc1)Sc1ccccc1O 400187 CTCCAODOEYCFCD-UHFFFAOYSA-N 263.293 3.856 0 50 CHAA COc1cc(-c2nc3ccccc3o2)cc(OC)c1OC 616110 HTIVNYKURGHKJQ-UHFFFAOYSA-N 285.299 3.521 0 50 CHAA Clc1ccccc1OCCCCCN1CCCC1 2497258 LTOBVMVLWUNVSJ-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1 2695292 VZDWQBVFUYCUPQ-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA CC[C@@H](C)NCCOCCOc1ccc(Cl)c(C)c1C 2823312 SSWTVYLFQUWTFI-GFCCVEGCSA-N 299.842 3.740 0 50 CHAA CC(C)(C)C(=O)Nc1ccc2c3c(cccc13)CC2 4869124 NCRZDHFHIPMOAC-UHFFFAOYSA-N 253.345 3.923 0 50 CHAA COC(=O)[C@@H](Sc1ccccc1)c1ccccc1 6490474 OYDWOXZWBYAYBR-AWEZNQCLSA-N 258.342 3.693 0 50 CHAA Cc1nc(NC(=O)c2cccc(OC(C)C)c2)sc1C 6701276 XYNLUWWGENTJTN-UHFFFAOYSA-N 290.388 3.799 0 50 CHAA CSc1ccccc1NC(=O)c1cc(C)oc1C 13326633 ZFCAVAXHMKULTK-UHFFFAOYSA-N 261.346 3.871 0 50 CHAA CC(C)C[C@H](CCC(=O)Nc1ccccc1Cl)C(=O)O 16650444 CVZWUXJULPJJHD-NSHDSACASA-N 297.782 3.806 0 50 CHAA C[C@H](CCc1ccccc1)Nc1ccc2cn[nH]c2c1 16663344 IOZNILHTGCEYHT-CYBMUJFWSA-N 265.360 3.996 0 50 CHAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cccs2)on1 33270045 HAYHMRJKSYQKKO-LBPRGKRZSA-N 290.388 3.837 0 50 CHAA O[C@@H](c1ccc(Br)cc1)c1cccc(F)c1 37464421 DYEJGILJRSUTDH-ZDUSSCGKSA-N 281.124 3.670 0 50 CHAA in-vitro Cc1ccc(C)c(CC(=O)Nc2ccccc2F)c1 38753255 ILOQVYVMBYPWEM-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA Cc1cc(Br)cc(Br)c1C 63339602 MUOWYDXIKBTQHA-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA c1ccc2ncc(-c3ccc(CN4CCCC4)cn3)cc2c1 65396899 MVYPFXHOKCXZPK-UHFFFAOYSA-N 289.382 3.893 0 50 CHAA C[C@@H](c1ccccn1)N(C)Cc1cn(C)c2ccccc12 65432952 ANPURGBUJMGHMF-AWEZNQCLSA-N 279.387 3.766 0 50 CHAA O=C(CCc1cccc2ccccc12)Nc1cccnc1 67338871 DGPXXFMBDHAZJS-UHFFFAOYSA-N 276.339 3.806 0 50 CHAA CC(=O)Nc1cccc(-c2ncnc3ccc(C)cc23)c1 67446876 HBFOKHPKQAGSRU-UHFFFAOYSA-N 277.327 3.564 0 50 CHAA O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccccc1N1CCCC1 77536190 HIKVJRMUPACTIA-ZOBUZTSGSA-N 298.430 3.595 0 50 CHAA CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1=O 95080665 OOUVAHYYJVOIIB-CZUORRHYSA-N 299.757 3.785 0 50 CHAA in-vitro Fc1ccccc1[C@H]1CCCN1c1nccc(Cl)n1 95930160 QKGSLZQPOROCGH-GFCCVEGCSA-N 277.730 3.611 0 50 CHAA Oc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 100576048 RXHGAICQTIKZHH-UHFFFAOYSA-N 287.322 3.769 0 50 CHAA COCCC1(CNC(=O)C2[C@@H]3CCCC[C@@H]23)CCCCC1 170599330 LMCPEQHKVDCBRY-HUUCEWRRSA-N 293.451 3.526 0 50 CHAA COc1ccc2c(OCc3csc(C)n3)ccnc2c1 174124480 ASXSIGUZCUGAGU-UHFFFAOYSA-N 286.356 3.587 0 50 CHAA c1cc([C@H]2CCOC2)ccc1OCc1noc2c1CCCC2 190281887 AORVYMMKCNYKDP-AWEZNQCLSA-N 299.370 3.636 0 50 CHAA COc1cc([C@@H]2OC[C@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)ccc1O 245380190 SOHWVJPJRLXISV-YBKMUDJTSA-N 288.387 3.937 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CCC[C@H]12 257346160 SPJUEQDDFYWVQF-YYLDABFHSA-N 290.447 3.959 0 50 CHAA CC(=O)c1c(F)ccc(C(F)(F)F)c1Br 575689796 FVRMVZQYRJOSPT-UHFFFAOYSA-N 285.034 3.810 0 50 CHAA COCC[C@H]1CCCN(Cc2sccc2Cl)C1 670434625 JCWDPXZLXWWMBW-LLVKDONJSA-N 273.829 3.650 0 50 CHAA CC[C@H](CCO)c1cccnc1OCc1ccccc1 1534067612 QKILWQKYYMJQBW-OAHLLOKOSA-N 271.360 3.537 0 50 CHAA Cc1cccc(F)c1-c1ccc2c(c1)C(=O)N(C1CC1)C2 1875387193 SZTPFWIPBGIGLH-UHFFFAOYSA-N 281.330 3.919 0 50 CHAA CCO[C@@H](C)c1ccc(-c2cnc3c(OC)nccn23)cc1 2356134224 FGTODGNPHWLARE-LBPRGKRZSA-N 297.358 3.502 0 50 CHAA COc1cccc(NC(=S)N2CCCc3ccccc32)c1 110335 QROHTFRPZIPKJF-UHFFFAOYSA-N 298.411 3.845 0 50 CHAA Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1 341395 HRKSMBHHTBDKGY-UHFFFAOYSA-N 298.367 3.622 0 50 CHAA CN1[C@H](c2ccccc2)CC(O)C[C@H]1c1ccccc1 353984 CVCRCZBXPUGBNK-ROUUACIJSA-N 267.372 3.556 0 50 CHAA Cc1cc2ncn(C[C@@H]3CC3(Cl)Cl)c2cc1C 572714 AEVLJEGVEXIGQU-JTQLQIEISA-N 269.175 3.847 0 50 CHAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1 979248 QCRUPTDSPJRGCB-SNVBAGLBSA-N 292.791 3.854 0 50 CHAA Cc1ccc(C(=O)c2sc3nsc(C)c3c2N)cc1 1398246 OCRAUJFBMZFGBG-UHFFFAOYSA-N 288.397 3.788 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)C1CCCCC1 2873679 CJVSMQUQSJMRCR-INIZCTEOSA-N 259.393 3.704 0 50 CHAA Cc1cc2ccccn2c1C(=O)Nc1ccccc1 3165110 NVJIKURNZNMBHO-UHFFFAOYSA-N 250.301 3.500 0 50 CHAA C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1 3503634 PGKHRNMRMGKOHG-NSHDSACASA-N 297.383 3.682 0 50 CHAA O=C(O)c1cccc(OCc2ccccc2Cl)c1 3882378 AEESYVOFBRNYNF-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA O=C(CCc1ccc(-c2ccccc2)o1)Nc1nccs1 4838333 OJKSLZLAEACEMA-UHFFFAOYSA-N 298.367 3.974 0 50 CHAA O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1 4871909 LEVBDJAAMGVVRG-UHFFFAOYSA-N 294.398 3.996 0 50 CHAA C(=C/c1ccccc1)\CNc1ccc(N2CCOCC2)cc1 4897389 RHHJQUZWRLMUGC-QPJJXVBHSA-N 294.398 3.649 0 50 CHAA c1cc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)ccn1 5042283 GQTPJJJKEBVGMS-UHFFFAOYSA-N 281.359 3.599 0 50 CHAA Cc1ccc(C)c(OCCCCN2CCCC2)c1C 6189975 FDCQGXRMYNNDMW-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA CC[C@H](Oc1ccccc1C)C(=O)N1CCc2ccccc21 6702501 JMKMJMCHIDSLJL-KRWDZBQOSA-N 295.382 3.742 0 50 CHAA S=C1N[C@H](c2ccccc2)N[C@@H](c2ccccc2)S1 25667009 PPCOHTPXMURTDH-ZIAGYGMSSA-N 286.425 3.595 0 50 CHAA in-vitro CCCc1cn(C2CCN(C3CCCCCC3)CC2)nn1 48200662 AISJEPCXNRDTMV-UHFFFAOYSA-N 290.455 3.590 0 50 CHAA Sc1cc(Br)cc(Br)c1 71792111 AZVGHTVANGAGFT-UHFFFAOYSA-N 267.973 3.500 0 50 CHAA COc1ccccc1NC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101977900 KSASYBXWKGARSH-RFGFWPKPSA-N 288.391 3.641 0 50 CHAA O=C(c1ccccn1)N(Cc1ccoc1)C1CCCCC1 129357456 PFSLNCBACGFLHL-UHFFFAOYSA-N 284.359 3.650 0 50 CHAA O=C(Nc1cccnc1)Nc1cc(CC2CCCCC2)n[nH]1 192225165 WMYKKFLSTYYATA-UHFFFAOYSA-N 299.378 3.572 0 50 CHAA C[C@@H]1C[C@H]1[C@@H](Nc1cc(Cl)nc(N)n1)c1ccccc1 301270855 HNMGTPLWHKRSSX-UDZFHETQSA-N 288.782 3.521 0 50 CHAA Clc1ccc(CN2CCO[C@@H](c3ccccc3)C2)o1 349802880 KXPUVGKZGZZBIP-CQSZACIVSA-N 277.751 3.507 0 50 CHAA CCc1nccn1CCC(=O)Nc1ccc2oc(C)cc2c1 952987353 HEQUCHFVTJVLBY-UHFFFAOYSA-N 297.358 3.529 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(C)ccc3F)C[C@@H]21 1704301437 ZNETWXPWMPBNDK-UWWQBHOKSA-N 291.410 3.507 0 50 CHAA Cc1ccc2oc(CN3C[C@@H]4C[C@@]4(C)C3)c(C)c2c1 1772804964 FOBIVHMHWZRTFO-GUYCJALGSA-N 255.361 3.891 0 50 CHAA C[C@H](c1ccc(Cc2cccnc2N)cc1)N1CCCCC1 1772813099 VTYWILREQJIZFG-OAHLLOKOSA-N 295.430 3.802 0 50 CHAA Cc1nc(N(C)C)sc1-c1cc(Cl)c(O)cc1F 1772813883 ZADBYGMIIZKEMG-UHFFFAOYSA-N 286.759 3.683 0 50 CHAA CCC[C@@H](NC(=O)/C=C/c1nc(C)co1)c1ccccc1 1875260499 SWIQKBCCBMFGTP-AUECHBEKSA-N 284.359 3.654 0 50 CHAA O=C(c1cccc(Cl)c1)N1CCc2ccccc21 29718 HVQININEGQQIEU-UHFFFAOYSA-N 257.720 3.543 0 50 CHAA CC(C)(C)CC(C)(C)c1ccc(OCC(=O)O)cc1 64844 GPLFPJQMVKFQMK-UHFFFAOYSA-N 264.365 3.864 0 50 CHAA CN(CCc1ccccc1)Cc1c[nH]c2ccccc12 761361 FXOVIBPIVLJUBH-UHFFFAOYSA-N 264.372 3.842 0 50 CHAA Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)o1 1055084 ZRLDWPXGDJZQRS-UHFFFAOYSA-N 291.376 3.740 0 50 CHAA CCOP(=O)(C/C=C/c1ccccc1)OCC 1714911 AWKOMEXJXBINBQ-DHZHZOJOSA-N 254.266 3.966 0 50 CHAA CN(C(=O)Oc1ccc(Cl)cc1)c1ccccc1 4294183 LWCIJCBGOSWCCU-UHFFFAOYSA-N 261.708 3.975 0 50 CHAA CCOC(=O)COc1ccc(C2CCCCC2)cc1 6667758 DBHVQGFDHPZGMV-UHFFFAOYSA-N 262.349 3.676 0 50 CHAA CCN(CC1CC1)C(=O)c1ccc(-c2ccccc2F)o1 112180486 KIMINBGGKSQGHO-UHFFFAOYSA-N 287.334 3.958 0 50 CHAA COc1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)cc1 8586935 QXAIJWZQXMGOSL-NSHDSACASA-N 268.316 3.712 0 50 CHAA O=C(Nc1cccc(C(F)(F)F)c1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101856894 SAILSUJYPAJUGC-RBJBARPLSA-N 295.304 3.936 0 50 CHAA Cc1nc(Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 10156640 WGCDYDYTFFMAPS-UHFFFAOYSA-N 299.349 3.823 0 50 CHAA CC(C)c1nccn1[C@@H](C)c1ccccc1-n1cccn1 67459013 GVCBJXDFTXRPGQ-AWEZNQCLSA-N 280.375 3.802 0 50 CHAA CC[C@H](NC(=O)c1ccc2ncccc2c1)c1ccncc1 172875980 GTAGJZWBYLPPTH-INIZCTEOSA-N 291.354 3.511 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O 3869898 DNXHEGUUPJUMQT-CVYDXHPNSA-N 270.372 3.817 0 50 CHAA biogenic,in-man COC(=O)c1ccccc1SCc1csc(C)n1 5669812 GQMLZYIGEUGAGE-UHFFFAOYSA-N 279.386 3.530 0 50 CHAA CO[C@@H]1CCCN(CC(c2ccccc2)c2ccccc2)C1 507486913 QEMOWWCRAMCIBF-LJQANCHMSA-N 295.426 3.929 0 50 CHAA Cc1c(C(=O)N[C@@H](C)C2CCCC2)cnn1C1CCCC1 179673885 KKPWFGODAOWTFC-LBPRGKRZSA-N 289.423 3.615 0 50 CHAA C[C@@H](c1ccc(-c2cc(N)ccn2)cc1)N1CCCCC1 96180395 VRESRDYBBFEJMU-AWEZNQCLSA-N 281.403 3.878 0 50 CHAA CC(C)[C@H]1C=CCN1C(=O)NCc1ccc(F)cc1Cl 534675373 UJWLSALSJFLXOL-CQSZACIVSA-N 296.773 3.585 0 50 CHAA CCOc1cc(CO)c(-c2ccc(C(C)C)cc2)cn1 1875354284 SXVQJKSWKCIWPU-UHFFFAOYSA-N 271.360 3.763 0 50 CHAA FC(F)(F)c1cccc([C@@H](NC[C@@H]2CCOC2)C2CC2)c1 408513769 CCMDVFWPCJJSLL-NHYWBVRUSA-N 299.336 3.783 0 50 CHAA Cc1cc(-c2cc(F)cc3cccnc23)c(O)nc1C 1506413655 SIMKGGBZIMOZII-UHFFFAOYSA-N 268.291 3.758 0 50 CHAA Cc1cc(O[C@H](C)C(=O)N2CCCC[C@H]2C)ccc1Cl 13329799 DRKQTLPCGJNKMP-CHWSQXEVSA-N 295.810 3.817 0 50 CHAA O=C(CCC1CC1)Nc1ccnn1C1CCCCC1 19637296 KHMMODOVKRZXIQ-UHFFFAOYSA-N 261.369 3.517 0 50 CHAA Cc1cc(C)c(C2=NO[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c(C)c1 169688224 WKLZNTYMDOPBSE-LBEHMCEESA-N 255.361 3.761 0 50 CHAA in-vitro CC1CCN(CCCCOc2ccccc2F)CC1 2954721 XUUQDVWSCBEDGJ-UHFFFAOYSA-N 265.372 3.717 0 50 CHAA CCOc1cccc(C(=O)Nc2ccccc2OCC)c1 4842078 VTONDOQBXQAWHO-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA OCc1ccc(OCc2cccc3ccccc23)cc1 474323 CCFKDUYVEUCZCE-UHFFFAOYSA-N 264.324 3.911 0 50 CHAA Cc1ccc(CNc2nc3ccccc3n2C(C)C)nc1 656781288 MPHVZCIVRGMVML-UHFFFAOYSA-N 280.375 3.933 0 50 CHAA C[C@H](C[C@H]1CCOC1)NC[C@@H]1CCCCc2ccccc21 2325752155 VFGMHAKNUIWSGI-NUJGCVRESA-N 287.447 3.901 0 50 CHAA c1ccc(CSc2nccc3cnccc23)cc1 2325855865 RWSWNBGEVUQYJP-UHFFFAOYSA-N 252.342 3.922 0 50 CHAA CC(=O)O[C@@]1(c2ccccc2)C[C@H](C)CN(C(C)(C)C)C1 62644 CBBJQWWDAAESRN-KSSFIOAISA-N 289.419 3.585 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Cc1ccc(F)cc1 319250 KGYKZLDKMRTRIF-UHFFFAOYSA-N 277.726 3.969 0 50 CHAA S=C(NCc1ccccc1)Nc1cccc(Cl)c1 346751 KHNANZQXGXUCGP-UHFFFAOYSA-N 276.792 3.827 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1 369208 VUJUXUVDGRJDLR-SJORKVTESA-N 279.339 3.631 0 50 CHAA O=C(NCCc1cccc(Cl)c1)c1ccccc1Cl 441683 UMOIRRMRYSEKBQ-UHFFFAOYSA-N 294.181 3.966 0 50 CHAA Cc1cccc(OCCCC(=O)N2CCCCCC2)c1C 1786375 DWDZHLMPIZYKHS-UHFFFAOYSA-N 289.419 3.865 0 50 CHAA O[C@@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1 1843091 AXNGJCOYCMDPQG-FQEVSTJZSA-N 295.426 3.675 0 50 CHAA in-man O=C(COc1ccccc1Cl)Nc1c(F)cccc1F 3514933 YWXHLMUSDOWQNK-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA Cc1ccc(Cl)c(OCCCCNC[C@@H]2CCCO2)c1 6478576 KJQVVJHBTKKLJS-AWEZNQCLSA-N 297.826 3.576 0 50 CHAA CCc1cc(-c2nccn2-c2ccc3scnc3c2)on1 71735812 BEOIXFAIZAMBBD-UHFFFAOYSA-N 296.355 3.699 0 50 CHAA CC[C@H](NC(=O)CCC(F)(F)F)c1nc(C)c(C)s1 223014087 WXLYNKOIRHTEGG-VIFPVBQESA-N 294.342 3.670 0 50 CHAA Clc1ccc2nc(CCCNC3CCCC3)[nH]c2c1 825573883 VRNUGBYJLRKVBF-UHFFFAOYSA-N 277.799 3.681 0 50 CHAA CC[C@@H](O)CN[C@@H](C)c1ccc(Cl)c2ccccc12 185387317 JRVOEZGGZRJSHF-NWDGAFQWSA-N 277.795 3.915 0 50 CHAA c1ncc(-c2ccc3c(c2)CCN3)cc1NCC1CC1 888096216 YFELZFWOAOLBII-UHFFFAOYSA-N 265.360 3.539 0 50 CHAA CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)CC1(O)CCCCC1 170626692 MEZFDJMZUKNJDS-HUUCEWRRSA-N 295.467 3.793 0 50 CHAA O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)CCC=C2 170614547 MKMPUURDVYQFHT-UHFFFAOYSA-N 289.338 3.775 0 50 CHAA CC(C)(C)OC(=O)Nc1cccc(Br)c1 403468 VDFBCTSISJDKNW-UHFFFAOYSA-N 272.142 3.796 0 50 CHAA in-vitro CC(C)(C)c1ccc(/C=C/C(=O)NCc2ccccn2)cc1 469048 BYHZETLKSKWQRS-FMIVXFBMSA-N 294.398 3.709 0 50 CHAA CC[C@H]1C[C@@H](O)CCN1Cc1ccc(C)c2ccccc12 1772707938 ZMIBCNOXHAZKFZ-IRXDYDNUSA-N 283.415 3.884 0 50 CHAA Fc1cc(Cl)ccc1-c1nnc(NC2CCCC2)o1 849159694 YTOGWUYOVISMCF-UHFFFAOYSA-N 281.718 3.884 0 50 CHAA CCCOc1ccc(OCCN2CCC[C@H](C)C2)cc1 2822839 TXXWLOZCYUANIW-HNNXBMFYSA-N 277.408 3.586 0 50 CHAA O=C(c1cccc(Nc2nccs2)c1)N1CCC[C@H]2C[C@H]21 935922817 JWJRLYFINDRCSQ-SMDDNHRTSA-N 299.399 3.511 0 50 CHAA COC(=O)c1ccc(COc2ccc(Cl)cc2)cc1 39328 RUAATJPRGQEMIS-UHFFFAOYSA-N 276.719 3.706 0 50 CHAA Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1C 265820 PXRUDTKTGZDJHY-UHFFFAOYSA-N 265.356 3.502 0 50 CHAA Cc1ccc2c(c1)[C@H](N1CCCC1=O)C[C@@H](c1ccco1)N2 377056 NTSCNXBLLONPBI-JKSUJKDBSA-N 296.370 3.808 0 50 CHAA COc1ccc(CNc2cccc(Cl)c2)cc1OC 395033 VKEREXRSVOKRAK-UHFFFAOYSA-N 277.751 3.969 0 50 CHAA Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)nc1 433972 ALSFCNSWHSFTKC-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA COC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1 442762 YDTXFIUCMWUHLI-UHFFFAOYSA-N 281.764 3.746 0 50 CHAA in-vitro COc1ccc(CSCC(=O)Nc2ccccc2)cc1 446331 ZVCLUXWTSCXFNP-UHFFFAOYSA-N 287.384 3.567 0 50 CHAA CN(C(=O)CCc1nc2ccccc2s1)c1ccccc1 453267 HUUKRCCJBQDPPD-UHFFFAOYSA-N 296.395 3.892 0 50 CHAA COP(=O)(OC)C1Sc2ccccc2S1 1658962 VKVOUPYVLWQXLB-UHFFFAOYSA-N 262.292 3.654 0 50 CHAA in-vitro CCOc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 2915667 SOJUDQIQZPAFPF-MRXNPFEDSA-N 284.384 3.782 0 50 CHAA COc1cccc(-c2nc(-c3cccc(C)c3)no2)c1 4820916 XRRJPPRVBGZAIF-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA O=C(NCc1cccc(Cl)c1)Nc1cccc(F)c1 6700273 ACAUJZBRFZXOAB-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 9426482 LZVRJVPMCWVZDJ-LBPRGKRZSA-N 285.774 3.860 0 50 CHAA C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C 12381115 YVAGRWOAXDHWQI-SECBINFHSA-N 273.298 3.870 0 50 CHAA CCc1sc(NC(=O)OC)nc1-c1ccccc1 16602933 ZTKCVQFNXYVZEO-UHFFFAOYSA-N 262.334 3.551 0 50 CHAA C[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1 23114823 ZBUQDYOUDXYFBP-IYBDPMFKSA-N 281.399 3.963 0 50 CHAA FC(F)(F)Oc1ccc(S)c(Br)c1 36533009 DJISZHJXQXZZTM-UHFFFAOYSA-N 273.073 3.636 0 50 CHAA CCC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C 36567025 QKPXWMKEUXLSIU-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA CC[C@@H](C)N(C(=O)CCc1cccnc1)C1CCCC1 55308789 ZWLMOOJRWWMURC-CQSZACIVSA-N 274.408 3.584 0 50 CHAA CC(C)C[C@H](NC1CCSCC1)c1cccnc1 65404553 CVFOITXKLYQVFZ-HNNXBMFYSA-N 264.438 3.654 0 50 CHAA CC[C@H](C)NCc1cccnc1N(C)Cc1ccccc1 67642422 LIYHYXPWDJLJHT-HNNXBMFYSA-N 283.419 3.606 0 50 CHAA CC(=O)N(Cc1ccco1)C[C@@H]1[C@H](C)C=C(C)C[C@H]1C 102225089 UYZWGOWZOGYDPO-CKEIUWERSA-N 275.392 3.867 0 50 CHAA Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cn1 195578545 OYPDEEGQROBCCN-UHFFFAOYSA-N 254.211 3.596 0 50 CHAA Nc1cccc(-c2ccnc3c(F)cc(F)cc23)c1 215215350 YFXCFHUAVFICAE-UHFFFAOYSA-N 256.255 3.762 0 50 CHAA CCN(C(=O)c1cccc2ccsc12)c1cccnc1 253431060 NRUBGMKOLWPKJK-UHFFFAOYSA-N 282.368 3.963 0 50 CHAA Cc1c(F)cc(F)c(Br)c1Br 263623501 HZQYHCFJXIVSSU-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA Cc1ccccc1[C@H](N[C@H](C)[C@@H](C)c1ccccc1)C(=O)O 408521857 VBIQCCDTRMEGBS-RKVPGOIHSA-N 297.398 3.903 0 50 CHAA COc1ccc(C)nc1-c1ccc([C@@H](C)OC)cc1 426523333 CIRXRZQQZOAGQT-GFCCVEGCSA-N 257.333 3.773 0 50 CHAA CC[C@H]1C=CCN1Cc1c(Cl)ccc(O)c1Cl 952964289 MOHKSLFDJCIEMQ-VIFPVBQESA-N 272.175 3.849 0 50 CHAA c1cc(-c2ccc(-c3cnc[nH]3)cc2)c2cn[nH]c2c1 1240315801 YUCBJZYBHVVMEF-UHFFFAOYSA-N 260.300 3.620 0 50 CHAA CS(C)(=O)=Nc1nc(-c2ccc3c(c2)CCC3)cs1 1615615386 PBWFIWKXRSWLIF-UHFFFAOYSA-N 292.429 3.658 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(c3nccc4ccccc34)C[C@@H]21 1704315827 OVAAZXSMBYCXFM-HHXXYDBFSA-N 296.414 3.612 0 50 CHAA O=C1CCSc2ccc(-c3cccc4[nH]ncc34)cc21 2325855115 IOLJIFMKOKXQKH-UHFFFAOYSA-N 280.352 3.908 0 50 CHAA CCn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21 200742 HALAVSXUIXQHSL-CYBMUJFWSA-N 293.370 3.547 0 50 CHAA COc1ccc2oc(-c3cccc(F)c3)cc(=O)c2c1 266019 JBTSMNYZRSAMNX-UHFFFAOYSA-N 270.259 3.608 0 50 CHAA CC(C)=CCC(C)(C)[C@@H]1OCCN1C(=O)c1ccccc1 295647 GAPMSFMGNRJMCZ-KRWDZBQOSA-N 287.403 3.868 0 50 CHAA CCN(CC)C(=O)c1ccccc1-c1ccccc1C(=O)O 1577541 GLEINWWQSCYMIV-UHFFFAOYSA-N 297.354 3.534 0 50 CHAA C[C@@H](O)Cn1c2ccccc2c2cc(Cl)ccc21 2023580 HDRKRXOQDXXAMB-SNVBAGLBSA-N 259.736 3.829 0 50 CHAA Cc1cc(Cl)ccc1NC(=S)Nc1cccnc1 2430390 GUBRJSHYWPAWJY-UHFFFAOYSA-N 277.780 3.852 0 50 CHAA CCCCSc1nnc2c3ccccc3n(CC)c2n1 2869073 AJUCXMKABBPHGD-UHFFFAOYSA-N 286.404 3.892 0 50 CHAA COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 4118152 DSKXGMBZUPVVEB-UHFFFAOYSA-N 292.338 3.634 0 50 CHAA CCCOc1ccc(NC(=O)c2cccs2)cc1 4840924 INVPUVZODKTGPH-UHFFFAOYSA-N 261.346 3.789 0 50 CHAA COc1ccc(CN[C@H](C)CCc2ccccc2)cc1 4989310 UJLVVIGETAHADM-OAHLLOKOSA-N 269.388 3.806 0 50 CHAA COc1ccc(-n2c(S)nnc2-c2ccccc2C)cc1 6724698 LTLOZGNDKDTRQH-UHFFFAOYSA-N 297.383 3.540 0 50 CHAA COc1ccccc1CCCN[C@H]1CCc2ccccc2C1 65427645 GACKGLGMJNEAHX-IBGZPJMESA-N 295.426 3.775 0 50 CHAA COCc1cccc(NC(=O)CCc2ccccc2F)c1 25335104 QOFGFGQQLBQRHQ-UHFFFAOYSA-N 287.334 3.543 0 50 CHAA CC(C)CC[C@@H](C)NC(=O)Nc1nc(C(F)(F)F)co1 253424791 KUOIOTUQUJENEU-MRVPVSSYSA-N 293.289 3.640 0 50 CHAA Cc1cc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)ccn1 71754061 RGFZPNJHOIQTKC-SFHVURJKSA-N 296.414 3.837 0 50 CHAA CC[C@@H]1CCCCCN1C(=O)c1ccc(-c2ncon2)cc1 155513243 HGDQKZRUSWZRDV-OAHLLOKOSA-N 299.374 3.531 0 50 CHAA C1=C[C@H]2C[C@@H]1C[C@H]2CCn1ccnc1-c1ccoc1 71759188 CIGVXTCOTQYRBC-HZSPNIEDSA-N 254.333 3.745 0 50 CHAA COc1cc(Cl)c(C)cc1-n1ccnc1-c1cccnc1 71405712 NHEXBNUUNBKEOD-UHFFFAOYSA-N 299.761 3.905 0 50 CHAA CCN1CC=C(c2ccccc2)[C@H](C(=O)OC2CCCC2)C1 95918272 AGFUTASWCUDNBN-GOSISDBHSA-N 299.414 3.508 0 50 CHAA O=C(O)c1ccccc1-c1cc(F)cc(Cl)c1 65339779 SYXWEQNEFAOHCG-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro Cc1ccc(N2CCC[C@H](c3c[nH]c4ccccc34)C2)nn1 1875294177 CKULMWQMSLQPDH-AWEZNQCLSA-N 292.386 3.650 0 50 CHAA CCC[C@H]1C[C@H]1NC(=O)c1cc2ccc(C)cc2nc1C 225431361 FUHMHAHXIYVZGO-SUMWQHHRSA-N 282.387 3.770 0 50 CHAA Cn1cc(Cc2nc(-c3ccsc3)no2)c2ccccc21 225555058 CSOJCQDBICBQQR-UHFFFAOYSA-N 295.367 3.881 0 50 CHAA Cc1ccc(C)c(NC(=O)/C=C/c2ccc(C)o2)c1 433176 AXKIKZYNHFUQEZ-CMDGGOBGSA-N 255.317 3.857 0 50 CHAA Cc1cc(C)c(NC(=O)Cc2csc(C)n2)c(Cl)c1 5183529 HDYYCXKHQZYRTG-UHFFFAOYSA-N 294.807 3.903 0 50 CHAA C[C@@]12CC3CC(C(=O)Nc4ccon4)(C1)C[C@](C)(C3)C2 16551990 DPSKPDWNYGBYAE-ZDELEMRZSA-N 274.364 3.610 0 50 CHAA CCSc1nnc(-c2ccccc2O)n1-c1ccccc1 16576619 GDXHNHPMQNBGGB-UHFFFAOYSA-N 297.383 3.752 0 50 CHAA CC[C@H](C)c1ccccc1NC(=O)c1ccncc1 1055641 BESRKJJUCLZNQG-LBPRGKRZSA-N 254.333 3.847 0 50 CHAA O=C(O)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 4205785 UYUNBKRWYMGAKX-ZJUUUORDSA-N 261.346 3.655 0 50 CHAA in-vitro Cc1nc2cc(-c3cccc(CO)c3)ccc2s1 1241509470 IRYJUROLCNCCQJ-UHFFFAOYSA-N 255.342 3.764 0 50 CHAA Cc1ccc(CN(C)[C@@H](C)c2ccc(C(=O)O)o2)s1 563278148 GHKBEZUNTPPSRI-JTQLQIEISA-N 279.361 3.541 0 50 CHAA Nc1cc(Br)cc2[nH]c(C(F)(F)F)cc12 1857780374 ZUKLVVNWUNCZLM-UHFFFAOYSA-N 279.059 3.531 0 50 CHAA C[C@@H](Nc1ccnc(C2CC2)n1)[C@@H]1C[C@H]2CC[C@H]1C2 225421421 TYYGFLRRCFVHPM-XWUBHJNHSA-N 257.381 3.591 0 50 CHAA O=C(Cc1ccccc1)Nc1cccc(Br)c1 101309 JOFHAUBXFFVEOH-UHFFFAOYSA-N 290.160 3.630 0 50 CHAA O=c1oc(-c2ccccc2Cl)nc2ccccc12 127360 TYZXFRGEMSHXIR-UHFFFAOYSA-N 257.676 3.508 0 50 CHAA Cc1ccc(C(=O)c2oc3ccccc3c2N)cc1 128373 XWDKAEJDRNLHKY-UHFFFAOYSA-N 251.285 3.554 0 50 CHAA O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2oc1=O 130268 RAXJGYMESDOVRB-UHFFFAOYSA-N 299.713 3.699 0 50 CHAA O=C(Cc1cccs1)Nc1cccc2c1CCCC2 318451 VJLJAGRGTPOZAW-UHFFFAOYSA-N 271.385 3.808 0 50 CHAA Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2C)c1 364673 PKFCIHWBOYLPEF-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA Cc1ccc2c(Cl)c(C(=O)n3cccn3)sc2c1 375418 CFVSGBFFNVKZTN-UHFFFAOYSA-N 276.748 3.748 0 50 CHAA CO[C@H](C(=O)Nc1cc(Cl)ccc1C)c1ccccc1 453565 LIXNPDJPMCSMCY-HNNXBMFYSA-N 289.762 3.975 0 50 CHAA Cc1nnc(C)c2c(C)n(Cc3ccccc3)c(C)c12 510069 KZLKQWYHODCVGA-UHFFFAOYSA-N 265.360 3.713 0 50 CHAA CCn1cnc2cc(NC(=O)c3ccc(C)cc3)ccc21 617938 LSSRZJSXDQKXCH-UHFFFAOYSA-N 279.343 3.617 0 50 CHAA CCCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 2868485 PROYUDIIADLXQD-CQSZACIVSA-N 299.370 3.881 0 50 CHAA O=C(Nc1ccccc1F)OCc1ccc(F)cc1 3122481 RYVAVQICRBNADT-UHFFFAOYSA-N 263.243 3.714 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 3881355 ULAADVBNYHGIBP-GFEQUFNTSA-N 286.415 3.912 0 50 CHAA biogenic,in-vitro O=C(c1ccccc1F)N1CCC(c2ccccc2)CC1 4833457 NIVTZQQDFNKFPO-UHFFFAOYSA-N 283.346 3.846 0 50 CHAA CCOc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 6726274 INKZLCNHCRQQRW-UHFFFAOYSA-N 286.331 3.738 0 50 CHAA CCn1cc(CN(Cc2sccc2C)CC(C)C)cn1 55253705 YJPMERUOSFJUCF-UHFFFAOYSA-N 291.464 3.931 0 50 CHAA O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1Cc1ccccc1 247956446 VOYDZCOAFFUSCA-GVDBMIGSSA-N 295.382 3.617 0 50 CHAA COc1ccccc1CN(C(=O)CC1CCCC1)C1CC1 55100171 NTMLRICMUIQUHM-UHFFFAOYSA-N 287.403 3.767 0 50 CHAA CCc1cccc(C)c1NC(=O)c1cccc(C(=O)OC)c1 10291659 CJBFCGPOBIXNBV-UHFFFAOYSA-N 297.354 3.596 0 50 CHAA CC(=O)Nc1cc(Cl)c(Cl)cc1Br 65336847 VIWRGBIBHKQAPZ-UHFFFAOYSA-N 282.952 3.714 0 50 CHAA O=Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1O 1402148 CBEWQUISRFLKSU-UHFFFAOYSA-N 296.244 3.803 0 50 CHAA CCCC[C@@H](CC)COC(=O)c1ccc(O)cc1 2566002 VTIMKVIDORQQFA-GFCCVEGCSA-N 250.338 3.765 0 50 CHAA biogenic,in-vitro COc1ccc(C(=O)c2ccccc2Cl)cc1OC 3850625 HZUYRIJHVQPPEK-UHFFFAOYSA-N 276.719 3.588 0 50 CHAA biogenic C[C@@]1(CN)CCN(Cc2cccc(Oc3ccccc3)c2)C1 262552026 SOXKONKWCCAMPQ-IBGZPJMESA-N 296.414 3.650 0 50 CHAA Cc1ccc(-c2ccccc2CN2CCC[C@](C)(O)CC2)o1 215128820 APFZUJYVPMKFPL-IBGZPJMESA-N 299.414 3.992 0 50 CHAA O=C(Nc1cccc(CCC(F)(F)F)c1)c1ccccn1 176947791 JZDSJIDYKNBXAZ-UHFFFAOYSA-N 294.276 3.829 0 50 CHAA COc1ccc(CN2C(=O)C(C)(C)[C@@H]2c2ccccc2)cc1 196300268 CAHKYFPNYYUUBT-KRWDZBQOSA-N 295.382 3.805 0 50 CHAA CCc1cnc(Cl)nc1-c1c[nH]c2ccccc12 224268434 CUWOJGMCKFUCCJ-UHFFFAOYSA-N 257.724 3.841 0 50 CHAA O[C@]1(Cc2ccncc2)CCCC[C@H]1c1ccccc1 88527004 KLYLJIUNGGORKZ-ROUUACIJSA-N 267.372 3.713 0 50 CHAA CC[C@@H](C)OC(=O)[C@@H](c1ccccc1)N1CCCCC1 96026431 FYYRMJGKJDIYFC-GDBMZVCRSA-N 275.392 3.555 0 50 CHAA O=C1[C@H]2CC[C@@H](C2)C(=O)[C@H]2C[C@H]1C1=C2CCCCCC1 257355869 DCUQIFVMOWAJHS-APYUEPQZSA-N 272.388 3.841 0 50 CHAA Oc1cc2cc(Br)ccc2nc1C1CC1 685944674 MUAVPCWYMDLTSI-UHFFFAOYSA-N 264.122 3.580 0 50 CHAA CC(=O)Nc1ccc(N[C@H](C)c2cc(C)cc(F)c2)nc1 1875285457 NWYIFKDWJRGZMP-LLVKDONJSA-N 287.338 3.661 0 50 CHAA Cc1nccc(-c2cccc(NC(=O)C3CC(C)(F)C3)c2)n1 1875281974 HYXHAFJEIXQOCF-UHFFFAOYSA-N 299.349 3.529 0 50 CHAA CCN(Cc1ccc(C)c2ncccc12)C[C@@H]1CCCCO1 952987294 LFGFZGAQDVIGOX-KRWDZBQOSA-N 298.430 3.934 0 50 CHAA CC(C)(C)c1coc(CN2CCC(c3ccco3)CC2)n1 895320048 MCYVQRLWAWABAF-UHFFFAOYSA-N 288.391 3.945 0 50 CHAA COC1(c2nc(-c3cccc4ncccc34)no2)CCCC1 685383767 DQLRKSFJGFHXGH-UHFFFAOYSA-N 295.342 3.701 0 50 CHAA C[C@H](NC(=O)N[C@@H](C)C(C)(C)C)[C@@H]1C[C@H]2CC[C@H]1C2 225384297 ZWTKVNFOPRVJLC-PEDHHIEDSA-N 266.429 3.545 0 50 CHAA Cc1ccc2c(NCc3cccc(CO)c3)ccnc2c1C 1529168033 UHBHWTRIDKCOGA-UHFFFAOYSA-N 292.382 3.956 0 50 CHAA c1cnc2cc(-c3nccn3C[C@@H]3CCCOC3)ccc2c1 1857694840 YHWKMOLJQKIDJQ-AWEZNQCLSA-N 293.370 3.525 0 50 CHAA CC(C)(C)NC(=O)c1ccc(-c2ccccc2)cc1 125375 FMSIMWLEPRZIHZ-UHFFFAOYSA-N 253.345 3.882 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1 383481 LQQLMFHCZRWYER-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA OC1(CCNCc2ccc3c(c2)CCCC3)CCCCC1 2325769723 CNCFUEVSTOSBIL-UHFFFAOYSA-N 287.447 3.740 0 50 CHAA Cn1c(N2CC[C@@H]3CCC[C@@H]32)nc2cc(Cl)ccc21 2325826744 LJKVVQNZKBTODC-GWCFXTLKSA-N 275.783 3.606 0 50 CHAA C[C@@H]1C[C@H]1CC(=O)Nc1ccc2c(c1)CC(C)(C)C2 2325873439 HJODSDDQSJSVGV-YPMHNXCESA-N 257.377 3.796 0 50 CHAA C[C@@H](NC(=O)c1ccc(Br)o1)c1ccccc1 142084 BCNJDYPEKPMJHA-SECBINFHSA-N 294.148 3.533 0 50 CHAA Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Cl)cc1 149245 IOAXRFWJOKWAEC-UHFFFAOYSA-N 290.775 3.624 0 50 CHAA C[C@@H]1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 280001 XGRCNMHFPNLYAF-HUUCEWRRSA-N 276.399 3.526 0 50 CHAA COc1cccc(OC)c1[C@@](O)(c1ccccc1)C(C)C 399597 JKSXIPCWMFEHKQ-SFHVURJKSA-N 286.371 3.596 0 50 CHAA CCOc1ccc(C(=O)N2CCCCCC2)cc1OCC 434481 QZHZEPIIYXVCHE-UHFFFAOYSA-N 291.391 3.500 0 50 CHAA Cc1ccc(CNC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1 464709 VERZVCNUNSTVDK-INIZCTEOSA-N 297.398 3.696 0 50 CHAA CC[C@H](C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 527805 UFAWJEYPTRCZAZ-NSHDSACASA-N 286.331 3.517 0 50 CHAA Cc1cc(C)c2nc(-c3ccccc3O)cc(C(=O)O)c2c1 2521451 OJTLBMCRYBWDEB-UHFFFAOYSA-N 293.322 3.922 0 50 CHAA CCc1cc(-c2n[nH]c(=S)n2C(C)C)cs1 2569127 ITSUOSSNIFRGKE-UHFFFAOYSA-N 253.396 3.812 0 50 CHAA Cc1ccc(C)c(C(=O)NCCCc2ccccc2)c1 2848590 HXKITKFBWDDCOA-UHFFFAOYSA-N 267.372 3.666 0 50 CHAA O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 4030564 XKZLSYWCDJZTMW-UHFFFAOYSA-N 299.370 3.540 0 50 CHAA CCCCCOc1ccc2cc(C(=O)OC)[nH]c2c1 4237689 OHBLDGXJBMOPIU-UHFFFAOYSA-N 261.321 3.524 0 50 CHAA CC(C)CCOc1ccc(C(=O)NC(C)(C)C)cc1 6697682 JKAYFQZOHURZAI-UHFFFAOYSA-N 263.381 3.640 0 50 CHAA Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2ncc[nH]2)ccc1F 102384510 DYYISVZRLPARRW-MUJYYYPQSA-N 299.393 3.768 0 50 CHAA O=C1c2ccccc2-c2c(Br)cccc21 1574396 YWYZCXNQMZOYHM-UHFFFAOYSA-N 259.102 3.661 0 50 CHAA in-vitro COc1cccc(NC(=S)N2c3ccccc3C[C@H]2C)c1 6957426 BOFMQQKBOKDPLB-GFCCVEGCSA-N 298.411 3.843 0 50 CHAA Cc1ccc(F)c(O[C@@H](C)c2nc(C3CC3)no2)c1 174168937 ITYPEFMGHLBGKR-VIFPVBQESA-N 262.284 3.535 0 50 CHAA CSCCC(C(=O)O)(c1ccccc1)c1ccccc1 71772565 FAZXBLLAFAEEHD-UHFFFAOYSA-N 286.396 3.810 0 50 CHAA COc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1 72115873 NBOKERHSZHWBPL-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA COc1ccc(OC)c(Sc2ccccc2C=O)c1 40450080 JHVPUCDIQAZGHY-UHFFFAOYSA-N 274.341 3.668 0 50 CHAA CN(C)C[C@H]1CCCC[C@H]1Sc1cccc(Cl)n1 43191073 NIKHTMIIWYEDBO-VXGBXAGGSA-N 284.856 3.948 0 50 CHAA O=C(CC[C@@H]1CCOC1)Nc1ccccc1-c1ccncc1 177343865 RCKOMJDFDLDTIQ-CQSZACIVSA-N 296.370 3.504 0 50 CHAA CC(C)CCn1cc(-c2cn(C)nc2-c2ccccc2)cn1 426544897 CVELDZHOLZWAHU-UHFFFAOYSA-N 294.402 3.997 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1cc(F)ccc1C(F)(F)F 97742679 SVDPQQAIFDWCEZ-LLVKDONJSA-N 289.272 3.507 0 50 CHAA O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](c4ccccc4)(C3)C1)C2 238852904 HUDYINFVSMWUNU-FYGLJJOGSA-N 270.372 3.999 0 50 CHAA CC(=O)c1cc(Cl)c(Cl)cc1OC(F)F 263622827 BGGRLFLHBWJUGP-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA CC(C)C[N@@]1C[C@H]1COc1ccc(Oc2ccccn2)cc1 1875381534 XZXXVKGDBBESDH-YWZLYKJASA-N 298.386 3.593 0 50 CHAA CC1=CC[C@H]2CN(C(=O)c3cc4sccc4[nH]3)C[C@H]2C1 1074604436 XCVKHNQTYLAMIB-NWDGAFQWSA-N 286.400 3.658 0 50 CHAA CCCSCc1nnc2sc(C3CCCCC3)nn12 1776110993 GPCMBOAGPJYLTM-UHFFFAOYSA-N 296.465 3.877 0 50 CHAA CCOc1ccccc1OCCCCN(CC)CC 16677418 HHKXRSLTXVJJCX-UHFFFAOYSA-N 265.397 3.586 0 50 CHAA C[C@H](CNC(=O)c1cc[nH]c1C1CC1)c1ccc(F)cc1 339816138 DXFPZFCZEMIHIT-LLVKDONJSA-N 286.350 3.565 0 50 CHAA CCc1ccccc1NC(=O)/C=C/c1ccc(OC)cc1 94198 NBGCACXAYIPTSK-JLHYYAGUSA-N 281.355 3.910 0 50 CHAA CCc1ccc(C(=O)Nc2ccc(Br)cc2)o1 205972 KBSCKPRHZCAVGP-UHFFFAOYSA-N 294.148 3.857 0 50 CHAA C[C@@H](CC(=O)NCCc1ccccc1)c1ccccc1 405565 IIYARZINRQKJES-HNNXBMFYSA-N 267.372 3.539 0 50 CHAA COc1ccc(-c2nc(N)sc2-c2ccc(N)cc2)cc1 460244 IPSNILYQRHKJBI-UHFFFAOYSA-N 297.383 3.650 0 50 CHAA O=C(OCc1c(Cl)cccc1Cl)c1ccco1 618177 WXXPOAPMECDTSJ-UHFFFAOYSA-N 271.099 3.943 0 50 CHAA CCCCSc1nc2cc(OCC)ccc2[nH]1 2071163 YMOJWKXYYDWAFZ-UHFFFAOYSA-N 250.367 3.854 0 50 CHAA O=C(O)[C@]1(c2ccccc2)CC[C@H](Nc2ccccc2)C1 4006694 HTLWNNFFJOTFAH-FUHWJXTLSA-N 281.355 3.674 0 50 CHAA Cc1cccnc1NC(=O)COc1ccc2ccccc2c1 5740664 AMMMEEPAUZMJQH-UHFFFAOYSA-N 292.338 3.561 0 50 CHAA Cc1ccc(C(=O)NCc2csc(-c3ccccc3)n2)o1 6698349 KZQPBMXGARQPFY-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA O=C(Nc1nc2ccccc2s1)c1cccs1 9014229 ZMMOBGPTOLXOEW-UHFFFAOYSA-N 260.343 3.610 0 50 CHAA O=C(c1cccc(Br)c1)N1CCCCCCC1 13322805 GQUIQFXHBYZIPL-UHFFFAOYSA-N 296.208 3.855 0 50 CHAA O=C(Cc1ccccc1Cl)N1CCC[C@@H]1c1ccco1 15836125 MZJLRVNEOHNWAZ-CQSZACIVSA-N 289.762 3.839 0 50 CHAA Cc1cccc(C(=O)Nc2cc(C(C)(C)C)on2)c1 16603032 USAMTQQOXPMISL-UHFFFAOYSA-N 258.321 3.533 0 50 CHAA O=C(O)c1ccccc1CSCc1ccccc1 20394948 MIGSCMARIDTLSF-UHFFFAOYSA-N 258.342 3.818 0 50 CHAA OC[C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1 23115012 JIFACQLQJFFQTP-QGZVFWFLSA-N 297.398 3.683 0 50 CHAA CCc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)cc2)on1 64985051 CMFRUBRTDLRVRI-HNNXBMFYSA-N 299.374 3.914 0 50 CHAA C[C@@H](c1cnn(C)c1)n1cnc(-c2ccccc2)c1C1CC1 65406295 YPCSFGKTMCGLKF-ZDUSSCGKSA-N 292.386 3.770 0 50 CHAA CC(=O)c1ccc(CN2C[C@H]3C4CCC(CC4)[C@H]3C2)cc1 71712270 HUFGNBIPYVFBGB-YHFFBGSDSA-N 283.415 3.757 0 50 CHAA Clc1cc(N2CCCC2)ccc1Br 74934315 LOFHFDVFVPSKSD-UHFFFAOYSA-N 260.562 3.703 0 50 CHAA in-vitro COCCC[C@@H]1CCCN(Cc2ccc(O)c(Cl)c2)C1 77387960 CEIZERSEZVEWEG-ZDUSSCGKSA-N 297.826 3.684 0 50 CHAA C[C@@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(O)C1CCC1 91445132 LONZMPVVKIOFEZ-KUHUBIRLSA-N 299.414 3.806 0 50 CHAA CCCn1ncnc1-c1ccc([C@@H](C)N2CCCC2)cc1 96152290 HMIMTLGUXXOSSE-CQSZACIVSA-N 284.407 3.512 0 50 CHAA COc1cc(NC(=O)OC(C)(C)C)c(C=O)cc1Cl 97758600 GGJHFLREQOGOAT-UHFFFAOYSA-N 285.727 3.508 0 50 CHAA O=C(Cc1cnc2ccccc2c1)N1CCC[C@H]1C1CCC1 130682584 OXBSUBYUZOCRTA-SFHVURJKSA-N 294.398 3.568 0 50 CHAA Cc1cc(C)c(C(=O)Nc2ccc3c(c2)CCCN3)o1 179034825 ZIHCCZIABQYLQH-UHFFFAOYSA-N 270.332 3.507 0 50 CHAA Cc1noc(C)c1CN1CCC(c2ccccc2)CC1 193165396 DILOYTFVKQNTKF-UHFFFAOYSA-N 270.376 3.671 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C 230105784 VRAQFSFGVZLHAG-NITSUJPJSA-N 286.371 3.951 0 50 CHAA C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 239184815 RAEVZJVIAYFCKP-ZRQSSWRGSA-N 283.415 3.731 0 50 CHAA Cc1ccnc(C)c1NC(=O)COc1ccccc1C(C)C 578743017 VSTCQNRQSCJBDL-UHFFFAOYSA-N 298.386 3.839 0 50 CHAA COc1c(C)cc(-c2cc(C)c(C)nc2O)cc1C 1506397716 YGXHPUMOEYUUON-UHFFFAOYSA-N 257.333 3.696 0 50 CHAA Cc1cc2c(cc1Cl)OCc1nnc([C@@H]3CC3(C)C)n1-2 1772810690 OGBRMMDXLSMDHX-VIFPVBQESA-N 289.766 3.635 0 50 CHAA CCOC(=O)COc1ccccc1CNc1ccc(C)cc1 1775973293 PAKLNQDPNCVHMT-UHFFFAOYSA-N 299.370 3.549 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 101668 NCOBUOFNOJLGNX-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1 133066 QLBQSKCZGQWTBU-UHFFFAOYSA-N 297.310 3.702 0 50 CHAA O=C(c1ccccc1)c1ccccc1Br 248136 ABEVIHIQUUXDMS-UHFFFAOYSA-N 261.118 3.680 0 50 CHAA in-vitro COc1ccc(CN[C@H]2CCCc3ccccc32)cc1 263177 RQZSKQXLWGINHV-SFHVURJKSA-N 267.372 3.862 0 50 CHAA CCc1nc(Nc2nc3ccccc3o2)nc2c1CCCC2 317100 LSPUMCUSIQEBTB-UHFFFAOYSA-N 294.358 3.803 0 50 CHAA c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1 393830 FSXGJIFBTBJMHV-UHFFFAOYSA-N 266.388 3.763 0 50 CHAA in-vitro CC1=C[C@@](O)([C@]2(O)C=C(C)CC(C)(C)C2)CC(C)(C)C1 394001 CBBUQJJELRASKJ-ROUUACIJSA-N 278.436 3.981 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)NC1CCCCC1 443580 XPKSWDHOJFBZPN-GFCCVEGCSA-N 263.406 3.616 0 50 CHAA C[C@H]1CCc2nc(NC(=O)Cc3cccs3)sc2C1 1267349 KQPCZFONEGBNHT-VIFPVBQESA-N 292.429 3.511 0 50 CHAA CCCCC(=O)Nc1ccc(N2CCCCC2)cc1 1744672 QFEQBASJRJXIOL-UHFFFAOYSA-N 260.381 3.806 0 50 CHAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nccc3N2)c1 2775063 FFUKJYONKSCUIL-VXGBXAGGSA-N 297.280 3.552 0 50 CHAA CC(C)(C)NCCCCOc1cccc(Cl)c1 2900407 BWBJIGKDSUFDNH-UHFFFAOYSA-N 255.789 3.887 0 50 CHAA COc1ccc(C(=O)N[C@H](C)CCCC(C)C)cc1OC 2989780 WGCFLERLVRHBAD-CYBMUJFWSA-N 293.407 3.648 0 50 CHAA Cc1cc(C)nc(SCCOc2ccc(Cl)cc2)n1 2993587 SRBFKLDEPRBQMF-UHFFFAOYSA-N 294.807 3.918 0 50 CHAA C[C@H](NC(=O)c1cc(-c2cccs2)on1)c1ccccc1 3908462 PRSCTAXLCSTWAE-NSHDSACASA-N 298.367 3.894 0 50 CHAA CC1=C(C)C[C@@H]2C(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[C@H]2C1 4530547 XGVLKZBDQXJEBB-YHUYYLMFSA-N 272.388 3.863 0 50 CHAA Cc1c(F)cccc1NC(=O)CCc1ccc(F)cc1 4736824 HUJOGJQWRMSXFF-UHFFFAOYSA-N 275.298 3.845 0 50 CHAA Cc1ccccc1-n1c(S)nnc1-c1ccccc1 5687840 BTSHOVNQCPAYRL-UHFFFAOYSA-N 267.357 3.531 0 50 CHAA CCc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1 6729316 BYGWVCRGHZXEGI-UHFFFAOYSA-N 286.350 3.752 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 13328769 IYZAVDPNFFSNDU-AWEZNQCLSA-N 283.371 3.803 0 50 CHAA CC[C@H](C)NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13688976 QLSZNBHZOJOTHO-STQMWFEESA-N 271.360 3.522 0 50 CHAA CCOc1ccc(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18175879 MUWWHKSBOHLDPM-BETUJISGSA-N 276.380 3.595 0 50 CHAA CC(C)c1cc(-c2ccc(F)cc2)n(-c2cnccn2)n1 34383989 MKFNBHOWPCCGSE-UHFFFAOYSA-N 282.322 3.592 0 50 CHAA CC(C)C[C@@H](C(=O)O)c1cccc(Br)c1 41392993 RTNLSQASZHIGDN-LLVKDONJSA-N 271.154 3.663 0 50 CHAA CN(C)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2)n1 66323354 POPYJVNGDOPVBY-UHFFFAOYSA-N 282.265 3.539 0 50 CHAA CC(=O)c1cccc(-c2nc3c(C)cccc3cc2CO)c1 67847161 AJPUBRKMRHHMLR-UHFFFAOYSA-N 291.350 3.905 0 50 CHAA CCCCN1CCc2[nH]cnc2[C@@H]1c1cc(C)ccc1F 72164019 XDJGXNRSVHMQHW-KRWDZBQOSA-N 287.382 3.605 0 50 CHAA CCOc1cc(Br)ccc1OC(F)(F)F 85476902 DDSFFIPBKXXXCY-UHFFFAOYSA-N 285.059 3.746 0 50 CHAA in-vitro Fc1cc(Br)c(C(F)(F)F)cc1F 95201954 RYRRQLCTAKISEA-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro COC(=O)c1ccc(-c2ccc(F)c(OC)c2)c(C)c1 97757303 JZLPWRYSHZDISL-UHFFFAOYSA-N 274.291 3.596 0 50 CHAA CCOc1ccccc1C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101710308 MQGJHHCSHAIAKK-RZLSGREXSA-N 287.403 3.640 0 50 CHAA CCCN(Cc1cnc(CC)nc1)Cc1ccccc1F 216066667 FTLVBEPVLSOKBJ-UHFFFAOYSA-N 287.382 3.590 0 50 CHAA C[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@H]4[C@H]1[C@@H]1CC4=C6[C@]6(C)[C@@H]5[C@H]3[C@@H]3[C@@H]2[C@H]1[C@@H]4[C@H]36 257358582 VFOMBYVRTNSIGK-CYZWQPAUSA-N 288.434 3.839 0 50 CHAA CO[C@H](C)c1cccc(-c2nnc(O)c3ccccc23)c1 426504194 ZWKKFSSURKSVEC-LLVKDONJSA-N 280.327 3.710 0 50 CHAA CCCC1(O)CCN(c2c(C)c(C)nc3ccccc23)CC1 952845894 GZEBRJSGKYEWRJ-UHFFFAOYSA-N 298.430 3.983 0 50 CHAA Cc1ccc2sc(N3CC[C@H](c4ccncc4)C3)nc2c1 1472821239 YHRGYSJPZLFZMG-AWEZNQCLSA-N 295.411 3.994 0 50 CHAA CC(C)(C)c1coc(CNc2cccc(CO)c2Cl)n1 1875280975 JFDDYEJZPPMKMY-UHFFFAOYSA-N 294.782 3.730 0 50 CHAA Cc1cc(SCC2CCC2)nc(-c2ccccn2)n1 1875288029 KWLVATODYXDNCT-UHFFFAOYSA-N 271.389 3.739 0 50 CHAA CC(C)c1ccsc1C(=O)N=c1cc(C(C)(C)C)o[nH]1 2325727004 LBOLZZCJUKFCDX-UHFFFAOYSA-N 292.404 3.831 0 50 CHAA Cc1cc(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 137100 KBVNKCYSZBFFAL-UHFFFAOYSA-N 297.354 3.635 0 50 CHAA Cc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)c(C)c1 362541 OHXPYEZXXJGZFR-HNNXBMFYSA-N 283.371 3.560 0 50 CHAA c1ccc(CN2CCC(N3CCCCCCC3)CC2)cc1 757082 PWLSZLLZESRRPD-UHFFFAOYSA-N 286.463 3.917 0 50 CHAA CCCN1CCC(Nc2cccc(SC)c2)CC1 758128 PNJNTIWWYKZTGP-UHFFFAOYSA-N 264.438 3.695 0 50 CHAA O=C(CCCOc1ccc(Cl)cc1)Nc1nccs1 1773623 CJCHYAAOCSMDLV-UHFFFAOYSA-N 296.779 3.594 0 50 CHAA CC(C)=CCC[C@H](C)CN(C)CCc1ccccn1 2489724 RCMXYUQVUVBWAJ-INIZCTEOSA-N 260.425 3.938 0 50 CHAA CC(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 2534152 NDQLWCNLJLSDBN-UHFFFAOYSA-N 278.355 3.514 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1 2879855 PUPACFAUEHMWGI-CABCVRRESA-N 283.371 3.640 0 50 CHAA Cc1ccc(NC(=O)Nc2ncccc2C)cc1Cl 4542388 LKKSVHCZMYXYBN-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA Cc1cccc(C(=O)Nc2cc(-c3cccc(C)c3)n[nH]2)c1 4993059 KHWXUFVUFMGJCK-UHFFFAOYSA-N 291.354 3.946 0 50 CHAA Cc1ccc(CN[C@@H]2CCCc3ccc(O)cc32)nc1C 314055393 QHIMLAOFVVJKIA-GOSISDBHSA-N 282.387 3.571 0 50 CHAA CC[C@]1(C)OC(=O)N2CCc3c(C)[nH]c4cccc(c34)[C@@]21C 1075828 GKJQBVJEOWXJNN-ZWKOTPCHSA-N 298.386 3.869 0 50 CHAA Cc1cc(Cl)nc2cc(Br)ccc12 34320054 FCQMZVFGSMJLPM-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA COc1cccnc1CN[C@@H](C)c1cc(C)ccc1C 453354148 GYCUVGZBTVXRAU-AWEZNQCLSA-N 270.376 3.558 0 50 CHAA CC(C)CCC(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C 44126306 YMFUBEFDXJOXRZ-WFASDCNBSA-N 275.348 3.531 0 50 CHAA CCCc1cc(C(=O)N[C@@H](CCC)c2ccccc2)n(C)n1 82107269 IQUMCZABEFCQNN-INIZCTEOSA-N 299.418 3.644 0 50 CHAA CC(C)(C)OC(=O)Nc1sccc1Br 87493642 BHWDDKRHHBHKGQ-UHFFFAOYSA-N 278.171 3.858 0 50 CHAA CCC[C@H](C)c1cn(Cc2nc3cc(C)c(C)cc3[nH]2)nn1 91382021 FKJOAOLDIYSZMF-NSHDSACASA-N 297.406 3.723 0 50 CHAA CN(C)C(=O)c1ccc(Cl)cc1NCCCCCF 252487242 HTMQKGQNNRKBLZ-UHFFFAOYSA-N 286.778 3.594 0 50 CHAA Cc1ccccc1C1(N[C@H](C)CCn2ccnc2C)CC1 670454136 QTSRZTQBUHETGB-OAHLLOKOSA-N 283.419 3.557 0 50 CHAA FC(F)(F)c1cccc(CC[C@@H]2CCCNC2)c1 71576253 HMUYPMAEDRTJSR-LBPRGKRZSA-N 257.299 3.638 0 50 CHAA CSC[C@H](C)NC(=O)C[C@H]1C[C@H](C)CC(C)(C)C1 170632990 LDPWSIKQTMFAND-RWMBFGLXSA-N 271.470 3.707 0 50 CHAA Cc1cc(-c2ccccc2Cl)n([C@H]2CCCOC2)n1 634621937 TWUZWZQRXSILBW-LBPRGKRZSA-N 276.767 3.863 0 50 CHAA CN1CC[C@@H](n2ccnc2-c2cc(Cl)cc(Cl)c2)C1 1875241548 XHZUVEPTDUPMMB-CYBMUJFWSA-N 296.201 3.734 0 50 CHAA CN1CC[C@H](n2ccnc2-c2cc(Cl)cc(Cl)c2)C1 1875241559 XHZUVEPTDUPMMB-ZDUSSCGKSA-N 296.201 3.734 0 50 CHAA CC(C)(C)c1nc(-c2ccc(Br)cc2)no1 7781502 QXVWMOMVFJMHJB-UHFFFAOYSA-N 281.153 3.797 0 50 CHAA in-vitro CCOC(=O)CCCCCCCCCCC(=O)O 15146141 VJOPNKODAZUCRH-UHFFFAOYSA-N 258.358 3.535 0 50 CHAA in-vitro COc1ccc(C(=O)c2ccc(C)cc2OB(F)F)cc1 169806136 UCKQWKLCAKPBAE-UHFFFAOYSA-N 290.074 3.537 0 50 CHAA Cc1ccc(C)c(-c2ncncc2Br)c1 15021256 CMNDRTQHXUJLHE-UHFFFAOYSA-N 263.138 3.523 0 50 CHAA in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 1857533475 BTTWKVFKBPAFDK-JUKXBMAYSA-N 290.447 3.671 0 50 CHAA O=C(Nc1ccccc1O)c1cc(Cl)ccc1Cl 441487 FTTNRYQLRPZUBY-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA c1nc(N2CCCCCC2)c2c3c(sc2n1)CCCC3 42922 NFEGTEKFLFDDAC-UHFFFAOYSA-N 287.432 3.951 0 50 CHAA Cc1cccc(NC(=O)COc2c(C)cc(C)cc2C)c1 50290 MQQPBSNFHGNZNY-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA COc1cccc(OC)c1C(=O)Nc1ccc(Cl)cc1 292350 QUXOTTVLHASZMN-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA Brc1cc(Br)c2ccccc2n1 343349 CYRONKIISXPXER-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA CCc1c(-c2ccccc2)oc(-c2ccccc2O)[n+]1[O-] 389925 PKVNZGPLGVHFSQ-UHFFFAOYSA-N 281.311 3.515 0 50 CHAA COc1ccc(C)cc1NC(=O)N(C(C)C)C(C)C 396537 CARVLFQFFFIIJD-UHFFFAOYSA-N 264.369 3.654 0 50 CHAA CC[C@H](C)Nc1ncnc2c1cnn2-c1ccc(C)cc1C 425601 STHOXMOLNPJMNF-ZDUSSCGKSA-N 295.390 3.643 0 50 CHAA O=C(c1ccc2ccccc2c1)N1CCCCCC1 455339 FZDSTONGQGQEKF-UHFFFAOYSA-N 253.345 3.856 0 50 CHAA CC[C@H](Oc1ccccc1)c1nc(-c2ccncc2)no1 471484 UBHBPIVFMMFVCW-AWEZNQCLSA-N 281.315 3.662 0 50 CHAA CCOC(=O)C1CCN(C[C@@H](C)CCC=C(C)C)CC1 757347 DAPCMVFWMLZVTC-HNNXBMFYSA-N 281.440 3.644 0 50 CHAA COc1ccc2nc(N3CCC[C@@H](C)C3)cc(C)c2c1 5005784 CBMWEYNCHFAULB-GFCCVEGCSA-N 270.376 3.788 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2cccc(OC)c2)cc1 13327773 CNKWMGFZIVEAJF-ZDUSSCGKSA-N 283.371 3.749 0 50 CHAA CCOc1ccccc1OC/C=C/CN1CCCCC1 16622678 WYKRMLUOWLJQGR-CMDGGOBGSA-N 275.392 3.506 0 50 CHAA O=C(O)c1ccc(-c2cc(F)cc(Cl)c2)c(F)c1 65351289 VLBASAJZSPEHPF-UHFFFAOYSA-N 268.646 3.983 0 50 CHAA in-vitro CCNCCCCC(O)(c1ccccc1)c1ccccc1 96026680 VULCWHZDDJEGLB-UHFFFAOYSA-N 283.415 3.702 0 50 CHAA Cc1ccc(C(F)(F)F)cc1-c1nc([C@H]2CCOC2)no1 96166547 SYNSLETYNHDBKE-VIFPVBQESA-N 298.264 3.568 0 50 CHAA C[C@H](SCc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101427901 CKSFZMXQPUJPIO-QCEMKRCNSA-N 289.444 3.613 0 50 CHAA Cc1nc2ccccc2nc1CSCC[C@H]1CCCO1 190004395 LXWHODQYVFKWHU-CYBMUJFWSA-N 288.416 3.741 0 50 CHAA O=C(Nc1cc[nH]n1)Nc1ccccc1CCC(F)(F)F 192278881 NRMMKPBAGANXRW-UHFFFAOYSA-N 298.268 3.549 0 50 CHAA COc1ccc(CNc2nc3ccccc3[nH]2)cc1Cl 253416761 UGVAZIIOUHNXJJ-UHFFFAOYSA-N 287.750 3.837 0 50 CHAA CCN(C)c1cccc(NC(=O)N2C[C@@H]3CC=CC[C@H]3C2)c1 257366233 OPZGGFMKPBBETI-GJZGRUSLSA-N 299.418 3.573 0 50 CHAA CCOc1cc(Br)cc(Cl)c1OC 261493603 FQEGDIXUIFNLBP-UHFFFAOYSA-N 265.534 3.510 0 50 CHAA Nc1cc(OC(F)(F)F)cc(Br)c1Cl 263625086 WPSMNOTYSWUEIO-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA COc1ccc(-c2cc(C(C)C)nc(C)n2)c(C)c1 426563267 JORHCGMFGTUYJK-UHFFFAOYSA-N 256.349 3.892 0 50 CHAA Cc1ccsc1CCNCc1cccc(O)c1Cl 645171371 UTFQXRFFLBKSOC-UHFFFAOYSA-N 281.808 3.748 0 50 CHAA NC(=S)Nc1ccc(OCc2ccccc2Cl)cc1 675010738 XADXRFGFMGRCMZ-UHFFFAOYSA-N 292.791 3.575 0 50 CHAA C=CC(=O)N1CCC[C@@]1(C)Cc1ccc(C(F)F)cc1 888098557 KPKPLEPXWOPRHK-INIZCTEOSA-N 279.330 3.734 0 50 CHAA COc1ccc(NC(=O)OC(C)(C)C)c(Cl)c1OC 1775955638 MOJKGRHIOHQCGM-UHFFFAOYSA-N 287.743 3.704 0 50 CHAA C=CC(=O)N[C@@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875366771 UBZBWSCGRLQBQP-CHWSQXEVSA-N 283.293 3.644 0 50 CHAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1C 30587 JZBVBWJYZPQQBE-CQSZACIVSA-N 269.344 3.709 0 50 CHAA O=C(Nc1ccc(Br)cc1)c1ccccc1F 139726 FQVDFZONSTVCKX-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA O=c1[nH]c(Cc2ccccc2)nc2sc3ccccc3c12 407344 AQQKPEIZMJXEFT-UHFFFAOYSA-N 292.363 3.729 0 50 CHAA c1ccc(-c2cc(N3CCCCCC3)ncn2)cc1 1286860 PHUAAXSITMYKEE-UHFFFAOYSA-N 253.349 3.524 0 50 CHAA COC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 4056187 HCUPJRVSHYYZAE-UHFFFAOYSA-N 296.278 3.605 0 50 CHAA biogenic O=C(Nc1cccc(Cl)c1)c1ccc(-n2cccn2)cc1 4840460 JTMDPCXMNQYPKJ-UHFFFAOYSA-N 297.745 3.778 0 50 CHAA CCOC(=O)[C@H]1CCCN(Cc2ccc3ccccc3c2)C1 4977475 ZFCMHXQDHOCIMW-SFHVURJKSA-N 297.398 3.615 0 50 CHAA Cc1noc(C)c1C(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C 6698665 WDTUBYVTOTWKOA-QWHCGFSZSA-N 278.396 3.626 0 50 CHAA CCCCc1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1 8584512 RCSIVKKBQQABIF-UHFFFAOYSA-N 285.391 3.809 0 50 CHAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1c(F)cccc1F 9448186 YAJPGKMSLMCGKH-VIFPVBQESA-N 295.260 3.510 0 50 CHAA Cc1ccc(C)c(OCCCCCCN2CCOCC2)c1 23283618 TWBCXXXHWHUKRI-UHFFFAOYSA-N 291.435 3.575 0 50 CHAA O=C(O)COCc1c2ccccc2cc2ccccc12 117806267 KUQQERYGHQCVDK-UHFFFAOYSA-N 266.296 3.594 0 50 CHAA CC(C)c1cc(C(=O)N2CC[C@H](CC3CCCC3)C2)no1 252533087 FUWZNKLCMDMUHI-CQSZACIVSA-N 290.407 3.840 0 50 CHAA Cc1cc2c(c(-c3ccc4occc4c3)c1)O[C@@H](CN)C2 67756070 SPMYWLFSCLWVNQ-OAHLLOKOSA-N 279.339 3.670 0 50 CHAA O=C(Nc1ccccc1)SCC(=O)c1ccc(O)cc1 189832 APDZYYHZYUGTNF-UHFFFAOYSA-N 287.340 3.540 0 50 CHAA CCN(CC)CC(=O)n1c2c(c3ccccc31)CCCC2 36262336 PTLTVKPIFSEZMG-UHFFFAOYSA-N 284.403 3.502 0 50 CHAA CCCn1cc(CN[C@H]2CCCc3c(F)cccc32)cn1 449352986 XNQVZEMLSNJOCP-KRWDZBQOSA-N 287.382 3.599 0 50 CHAA CC[C@@H](C)n1ncc(NC(=O)C(C)(C)C2CCC2)c1C 451152675 YHYYWYYWWKKSGB-LLVKDONJSA-N 277.412 3.927 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@H]4CC[C@]35C)[C@H]1CCC2=O 257357311 NIDVKCKYZAQGOI-ZOQXCAQHSA-N 288.431 3.569 0 50 CHAA NC[C@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 137251230 VBTSSRPPXRITBZ-LLVKDONJSA-N 293.288 3.635 0 50 CHAA CCc1ccccc1COc1ccccc1C(=O)O 1775955712 VNERZJRDQOUEOR-UHFFFAOYSA-N 256.301 3.526 0 50 CHAA c1ccc2c([C@H](c3ccncc3)N3CCCC3)c[nH]c2c1 1775970880 KGHMOFKMUCLXJG-SFHVURJKSA-N 277.371 3.748 0 50 CHAA Fc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3ncnn32)cc1 13131888 XHIJRQUDBCCDBP-CVEARBPZSA-N 294.333 3.564 0 50 CHAA aggregator CCOc1ccc2[nH]c(COc3ccc(F)cc3)nc2c1 16903854 ICLGEOMGZYRPKG-UHFFFAOYSA-N 286.306 3.680 0 50 CHAA CC[C@H](NC(=O)NC1CCCCC1)c1ccccc1 6727110 QSZPCLNTVDKPBW-HNNXBMFYSA-N 260.381 3.770 0 50 CHAA Cc1occc1C(=O)Nc1ccc(F)c(Cl)c1 90865 DVQHHBTYTYWMOU-UHFFFAOYSA-N 253.660 3.633 0 50 CHAA Cc1cc(Cl)ccc1-c1cccc2c1O[C@H](CN)C2 34396589 NRTDVNZQACCYSG-ZDUSSCGKSA-N 273.763 3.578 0 50 CHAA Cc1cc(Br)cc(C)c1OC(=O)c1ccco1 149040 WGMGSOZXYVGETD-UHFFFAOYSA-N 295.132 3.878 0 50 CHAA CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12 197434 SLWVAVRQZLVBAB-UHFFFAOYSA-N 278.739 3.729 0 50 CHAA CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)o1 269381 YCTHKCMSYYWDDU-UHFFFAOYSA-N 287.315 3.528 0 50 CHAA O=Cc1ccc(COc2c(Cl)cccc2Cl)o1 373415 OVXPORWAFBOLRJ-UHFFFAOYSA-N 271.099 3.978 0 50 CHAA CC(=O)O[C@H](C)C(c1ccccc1)c1ccccc1 402583 NGJZPVSRXLWKBB-CYBMUJFWSA-N 254.329 3.770 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 446966 OOEUDRFGNWLCAF-PBHICJAKSA-N 283.371 3.721 0 50 CHAA COc1ccc(-c2noc(COc3ccc(C)cc3)n2)cc1 459524 KKOOXBKJMXBZHO-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA CSc1ccccc1NC(=O)c1ccc(C)cc1 621579 QEQDYQBHLWBQKK-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA COc1ccc(C(=O)[C@@H]2O[C@H]2c2ccc(Cl)cc2)cc1 1406625 GXXVVGZUYDEJAQ-HOTGVXAUSA-N 288.730 3.671 0 50 CHAA O=C(O)CSC(c1ccc(F)cc1)c1ccc(F)cc1 2641065 AKBHXBCMSOZXPR-UHFFFAOYSA-N 294.322 3.872 0 50 CHAA O=C(/C=C/c1ccc(F)cc1)NCCCc1ccccc1 2739761 STACBOSSTHYHFG-JLHYYAGUSA-N 283.346 3.588 0 50 CHAA COc1ccccc1/C=C/c1nc2ccccc2n1C 3904665 ZSPLOJNQCCWDGI-VAWYXSNFSA-N 264.328 3.752 0 50 CHAA CC[C@](C)(OC(=O)c1ccccc1C(=O)O)c1ccccc1 4794722 AYBLOUHFXUMBBK-SFHVURJKSA-N 298.338 3.867 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 4834945 IWQBJXWSRIEVAF-LLVKDONJSA-N 271.747 3.931 0 50 CHAA Cc1cc(C)[n+](-c2cccc(C(F)(F)F)c2)c(C)c1 5378637 XITXNOKRBKXCHN-UHFFFAOYSA-N 266.286 3.907 0 50 CHAA COc1ccc(NC(=O)[C@@H](C)Cc2ccccc2)cc1 5515640 OETSIGUWCLHXHL-ZDUSSCGKSA-N 269.344 3.513 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C/Nc1cccc(Cl)c1 5731533 JGVCUYXKMFQFHT-GXDHUFHOSA-N 298.729 3.597 0 50 CHAA CCCC[C@@H](CC)COC(=O)c1ccc(C(=O)O)cc1 5821810 HRUJAEJKCNCOGW-GFCCVEGCSA-N 278.348 3.758 0 50 CHAA Cn1c(CSCc2ccccc2Cl)n[nH]c1=S 6557185 FBNAYHILWLLBAN-UHFFFAOYSA-N 285.825 3.564 0 50 CHAA Cc1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1 7774446 QGFOJHVAFZBEQK-UHFFFAOYSA-N 277.327 3.637 0 50 CHAA Cc1cn[nH]c1[C@@H]1CCCN(CCCc2ccccc2)C1 12241257 WGGCWIRZQTYHCR-QGZVFWFLSA-N 283.419 3.530 0 50 CHAA Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)c1 13143290 ILLYKWOXKJAIFN-UHFFFAOYSA-N 274.751 3.533 0 50 CHAA COc1cccc(/C=C/C(=O)NC2CCCCC2)c1Cl 25695187 XNWGGAVZLRUIOK-ZHACJKMWSA-N 293.794 3.811 0 50 CHAA OC(c1ccccc1)(c1ccccc1)c1ccccc1 51498203 LZTRCELOJRDYMQ-UHFFFAOYSA-N 260.336 3.971 0 50 CHAA in-vitro COc1c(F)cc(-c2cccc(NC(C)=O)c2)cc1F 67920047 JNDIIMBCXUJJLT-UHFFFAOYSA-N 277.270 3.599 0 50 CHAA OC1=Nc2c(cnn2C2CCCC2)[C@H](c2ccc(O)cc2)C1 71282273 CFLLZXINLNHMKQ-AWEZNQCLSA-N 297.358 3.827 0 50 CHAA CN(Cc1ccccc1F)C(=O)c1ccc2ncccc2c1 195213193 WPDLVVAZIJHETF-UHFFFAOYSA-N 294.329 3.646 0 50 CHAA Cc1cc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)c(C)s1 246791596 JDTDHCMETNOFLH-CFVMTHIKSA-N 293.432 3.583 0 50 CHAA CNC[C@@H]1CCN(Cc2cccc(Oc3ccccc3)c2)C1 261958183 OGWHCHYOWQSTPB-KRWDZBQOSA-N 296.414 3.520 0 50 CHAA COC1(c2nc(-c3cc4ccccc4o3)no2)CCC1 272794508 TTXSCBSRKCFKJU-UHFFFAOYSA-N 270.288 3.508 0 50 CHAA Cc1[nH]c2ccc(C(=O)NCC(C3CC3)C3CC3)cc2c1C 316805509 SNAASRGMEJHDIY-UHFFFAOYSA-N 296.414 3.951 0 50 CHAA C[C@@H]1C[C@@H](NC2CC3(CCCCC3)C2)c2nccn21 334987487 XHMRFOHMPYHBQE-TZMCWYRMSA-N 259.397 3.591 0 50 CHAA Cc1cc(CNc2nc(C)nc3scc(C)c23)cc(C)n1 643191214 MFKUYDFANMZVIG-UHFFFAOYSA-N 298.415 3.932 0 50 CHAA CSCc1ccc(C(=O)N[C@@H](C)C2=CCCCC2)o1 670444989 ZNILSLBGKHVDKF-NSHDSACASA-N 279.405 3.761 0 50 CHAA O=C(Nc1n[nH]cc1C1CC1)c1ccsc1C(F)F 823474446 JDSRKDZYZKCQHW-UHFFFAOYSA-N 283.303 3.539 0 50 CHAA Cc1ccc(C)c(-c2ccc(C(C)(C)C(N)=O)cc2)c1 1506424300 ZUFJNBYBJWMNQE-UHFFFAOYSA-N 267.372 3.733 0 50 CHAA c1ccc(-c2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)cc1 1875380860 CFJOKFWWXGIDQE-ICSRJNTNSA-N 279.383 3.827 0 50 CHAA CC[C@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1 2325850401 XEILYZXKAPTRMF-AWEZNQCLSA-N 274.751 3.867 0 50 CHAA COc1ccc([C@H]2CCCN2c2cncs2)c(OC)c1 2332239367 LEADLTKYOKZUFL-CYBMUJFWSA-N 290.388 3.502 0 50 CHAA CCOC(=O)c1[nH]c(C)c(CNc2cccc(F)c2)c1C 33802 QMAFECAHHTVEAC-UHFFFAOYSA-N 290.338 3.559 0 50 CHAA CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 35891 IHEXTMYSORWWOQ-UHFFFAOYSA-N 293.322 3.999 0 50 CHAA CCc1cc2c(NCc3ccccc3)ncnc2s1 187679 AAVTVGPMIUAKNN-UHFFFAOYSA-N 269.373 3.866 0 50 CHAA CC(=O)c1cccc(NC(=O)Oc2ccccc2)c1 307660 VVPGDYGBBPJWFP-UHFFFAOYSA-N 255.273 3.500 0 50 CHAA CCc1ccccc1NC(=O)CCc1ccccc1 361888 IHQALJHBIDAWOM-UHFFFAOYSA-N 253.345 3.820 0 50 CHAA Cc1cc(C)c(NC(=O)Cc2ccccc2)c(C)c1 363375 OSCOIYHGLWJKME-UHFFFAOYSA-N 253.345 3.793 0 50 CHAA BrC1(Br)[C@H]2CCCCC=C[C@H]21 1618066 SNDYDXJCUVOMRX-SFYZADRCSA-N 280.003 3.849 0 50 CHAA Ic1ccccc1-c1ccccc1 1699896 QFUYDAGNUJWBSM-UHFFFAOYSA-N 280.108 3.958 0 50 CHAA in-vitro c1ccc(OCCCCn2cnc3ccccc32)cc1 2695401 HQRCBROAQIVXFO-UHFFFAOYSA-N 266.344 3.896 0 50 CHAA CC(C)c1ccccc1NS(=O)(=O)Cc1ccccc1 3876553 HWDQKPUPDFQIFR-UHFFFAOYSA-N 289.400 3.752 0 50 CHAA C[C@H](CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1 4054633 GLOVRAPRUKWBAB-GFCCVEGCSA-N 293.769 3.867 0 50 CHAA CCCN(CCO)Cc1cccc(Oc2ccccc2)c1 4989149 QACFCBHXIAUJAM-UHFFFAOYSA-N 285.387 3.683 0 50 CHAA CCN(CC)CCOc1ccc(Cl)cc1Cl 4989636 KPLHBOYECFJBDW-UHFFFAOYSA-N 262.180 3.714 0 50 CHAA CCCc1ccc([C@@H](C)NC(=O)c2ccncc2)cc1 13329073 BJGJSQMEAQCGII-CYBMUJFWSA-N 268.360 3.525 0 50 CHAA Cc1cc(C)cc(OC(C)(C)C(=O)N2CCC[C@H](C)C2)c1 13745762 NEZJTWJLFLBDOO-ZDUSSCGKSA-N 289.419 3.719 0 50 CHAA O=C(c1cc(-c2ccco2)on1)N1CCC[C@@H]1c1ccco1 21525353 VQADVBCRXOXCTM-GFCCVEGCSA-N 298.298 3.505 0 50 CHAA O=C(Nc1cccc(CN2CCCCC2)c1)[C@@H]1CC=CCC1 27141037 KQVYKRADTRNOSW-QGZVFWFLSA-N 298.430 3.967 0 50 CHAA CC(C)(C)OC(=O)[C@@H](/N=C/C1=CCCC1)C(C)(C)C 43762856 BKIZBMAGKALDNE-VVBXCHJUSA-N 265.397 3.924 0 50 CHAA Fc1cc(F)c(Br)c(C(F)(F)F)c1 66329338 IJQIBUQQMOIJPX-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro Cc1cccc([C@H]2CCCN(C(=O)c3ccccc3O)C2)c1 67965801 IPICAKCUDZMLMV-INIZCTEOSA-N 295.382 3.720 0 50 CHAA CC(C)(CC1CCCCCC1)NCc1ccon1 170086822 BWBBKPADLJKHMV-UHFFFAOYSA-N 250.386 3.903 0 50 CHAA C[C@H]1[C@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1 176644896 YDGXKTSYDWXTCZ-SWLSCSKDSA-N 296.370 3.570 0 50 CHAA Oc1cc(Cl)ccc1-c1ccnn1-c1ccccc1 328579087 OHFVMKADKRTAOC-UHFFFAOYSA-N 270.719 3.898 0 50 CHAA Cc1cccnc1C(=O)N[C@@H](CC(C)(C)C)c1cccnc1 534639495 VGSUQFHQBOMZBQ-HNNXBMFYSA-N 297.402 3.692 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCCC2(CC1)CC2 860505488 GRXHCSQOMJGWLD-UHFFFAOYSA-N 279.771 3.533 0 50 CHAA CCN(Cc1cccc(-c2ccccc2)c1)[C@H](C)CCO 1506431661 UIBKHAFBLWHBFF-MRXNPFEDSA-N 283.415 3.946 0 50 CHAA Cc1ccc(NCCCNc2nccc3ccccc23)nc1 1529100704 WUCNPGLRHIIHJL-UHFFFAOYSA-N 292.386 3.852 0 50 CHAA COC(=O)c1sc2c(Br)csc2c1C 1857780553 QXNDDGQIDKHOFJ-UHFFFAOYSA-N 291.191 3.820 0 50 CHAA Cc1ccc(N2C[C@@H](c3ccc(F)cc3)C[C@@H]2C)nc1 2325737348 ASPHDIBJVWGBMA-ZFWWWQNUSA-N 270.351 3.912 0 50 CHAA C[C@]1(c2ccccc2)CC1(Br)Br 134834 KGWGHLIDYDPYNQ-SECBINFHSA-N 289.998 3.834 0 50 CHAA C[C@@H](C1CC1)N(C(=O)c1ccc(N)cc1)c1ccccc1 283599 KKLRWUJRFPZVTM-ZDUSSCGKSA-N 280.371 3.714 0 50 CHAA CCN(Cc1ccccc1)C(=O)Nc1ccccc1 396365 SBNLPMZMXJQOMF-UHFFFAOYSA-N 254.333 3.741 0 50 CHAA Cc1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 1060098 FAPJCZYHZUMMLT-UHFFFAOYSA-N 295.239 3.863 0 50 CHAA O=C(O)c1cc(-c2ccccc2)cc(Br)c1O 1701218 XVZSXNULHSIRCQ-UHFFFAOYSA-N 293.116 3.520 0 50 CHAA in-vivo CCCOc1ccc(C(=O)NC2CCCCC2)cc1OC 2644568 CARNQABRZCSIBZ-UHFFFAOYSA-N 291.391 3.547 0 50 CHAA CCc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 2734179 GJLYORBCYYOBCN-CVEARBPZSA-N 265.356 3.991 0 50 CHAA CCCCNCCCOc1cccc2ccccc12 2899295 UEAHFZVKNQHPCT-UHFFFAOYSA-N 257.377 3.998 0 50 CHAA c1ccc(CC2CCN(Cc3cccnc3)CC2)cc1 4675665 CEDMLBQYSAIYFU-UHFFFAOYSA-N 266.388 3.536 0 50 CHAA Cc1[nH]c2ccccc2c1C(=O)CN(C)C1CCCCC1 5477605 AOMVZBRDNDTTMS-UHFFFAOYSA-N 284.403 3.924 0 50 CHAA CC(C)c1ccccc1OCC(=O)N1CCCCCCC1 6726829 IOWWCPWOTDZLNA-UHFFFAOYSA-N 289.419 3.982 0 50 CHAA CC[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 6726943 UDMCWVFWCDKYMN-MRXNPFEDSA-N 269.344 3.576 0 50 CHAA CC[C@H](C)Oc1cccc(C(=O)Nc2nccs2)c1 10473594 XGAYULMLNIMZML-JTQLQIEISA-N 276.361 3.573 0 50 CHAA Cc1ccc2c(C)c(C(=O)NCCc3ccco3)oc2c1C 12052915 CHIOUYLGYYZGJX-UHFFFAOYSA-N 297.354 3.924 0 50 CHAA Cc1cc(-c2nc(-c3ccccn3)no2)c2ccccc2n1 19113857 WVSWKDDUBNRCMZ-UHFFFAOYSA-N 288.310 3.655 0 50 CHAA CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)nn2)c1 32587280 CKHZLRPMBVWZRL-UHFFFAOYSA-N 289.338 3.769 0 50 CHAA Cc1ccccc1OC[C@H](C)NC(=O)Nc1ccccc1 55087933 UXJAPJFZMYLEAY-AWEZNQCLSA-N 284.359 3.584 0 50 CHAA Cc1noc(-c2ccnc(-c3ccccc3OC(C)C)c2)n1 67921447 YWLJCGGWSQIEBK-UHFFFAOYSA-N 295.342 3.894 0 50 CHAA Cc1nc(CN2CCC(Cc3ccc(F)cc3)CC2)co1 72128414 OESYRVGQYQSVNY-UHFFFAOYSA-N 288.366 3.577 0 50 CHAA O=C(O)Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1 85472187 KHJFSXOQGHCNOQ-UHFFFAOYSA-N 296.244 3.879 0 50 CHAA in-vitro Cc1cc(-c2cccc(N)c2)nc(-c2ccccc2)n1 97522486 JKTLUSOBCTVONT-UHFFFAOYSA-N 261.328 3.701 0 50 CHAA Cc1ccc(N/N=C2\C(=O)C=Cc3ccccc32)c(C)c1 118615404 YPXOPAFVVHXQDP-ZZEZOPTASA-N 276.339 3.716 0 50 CHAA Cc1cc(C)c(Cn2nc(C(C)(C)C)ccc2=O)c(C)c1 170620568 RVRQJBAPVSLPHA-UHFFFAOYSA-N 284.403 3.514 0 50 CHAA COCCC1CCN(Cc2ccccc2SC)CC1 215164606 FTBFDFJGGQVVST-UHFFFAOYSA-N 279.449 3.657 0 50 CHAA CCCC1(CCC)NC(=S)N(c2cccc(C)c2C)N1 334161147 UZXCKTDUBKDLBN-UHFFFAOYSA-N 291.464 3.799 0 50 CHAA CC1(C)CN(Cc2cscn2)C[C@@H]1c1ccccc1 426503996 MGNKFWJXHFHFQA-OAHLLOKOSA-N 272.417 3.769 0 50 CHAA COCCCN(C)C(=O)c1ccc(-c2ccc(C)cc2)cc1 952976442 NZYABNNBHIPCHK-UHFFFAOYSA-N 297.398 3.771 0 50 CHAA C[C@H](CC(=O)N[C@H]1CCCC2(C1)N=N2)c1ccc(F)cc1 1776006939 ZXXRMXJADVCXAF-RISCZKNCSA-N 289.354 3.540 0 50 CHAA O=C(/C=C/c1ccccc1Cl)NC1CCCCC1 64163 WDPVXPDAYLASLR-ZHACJKMWSA-N 263.768 3.802 0 50 CHAA Cc1ccc2cc(NC(=O)c3cccc(F)c3)ccc2n1 158497 DTHUVVNJGCENDO-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA CC(C)C[C@@H]1CCCC[C@@H]1OC(=O)CN1CCCCC1 171882 SIXWBKPDADVZKS-HOTGVXAUSA-N 281.440 3.620 0 50 CHAA Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1 186514 KQAHFDDIZFKJCE-UHFFFAOYSA-N 258.321 3.548 0 50 CHAA Cc1nc2ccc(Br)cc2c2c1C[C@@H](C)O2 247886 HFSXFXXXGXEDJT-SSDOTTSWSA-N 278.149 3.629 0 50 CHAA biogenic Cc1cc(F)ccc1NCc1ccc2c(c1)OCCO2 267285 HWKQYLCDVXOVNY-UHFFFAOYSA-N 273.307 3.517 0 50 CHAA O=C(Nc1cccc(O)c1)c1cccc2ccccc12 364229 POXUNCDWYCKYPQ-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA CSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1 387998 VVZLFRMDPREYAS-UHFFFAOYSA-N 288.397 3.682 0 50 CHAA Cc1cc(C)cc(-n2c(=S)[nH]c3ccccc3c2=O)c1 553962 VXJYPZPVUGXPEI-UHFFFAOYSA-N 282.368 3.665 0 50 CHAA in-vitro O=C(Cc1ccccc1)NCC1(c2ccccc2)CCCC1 984845 AZBFZKHZFNWDCT-UHFFFAOYSA-N 293.410 3.857 0 50 CHAA Cc1scc(C(=O)NCC2CCCCC2)c1C 1054111 RFBPKLGKAXQGSA-UHFFFAOYSA-N 251.395 3.675 0 50 CHAA O=C(NCCCc1ccccc1)[C@@H]1C[C@H]1c1ccccc1 2773696 MMXKWCODVXSRBQ-ZWKOTPCHSA-N 279.383 3.539 0 50 CHAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 3861550 QGXBDMJGAMFCBF-HLUDHZFRSA-N 290.447 3.959 0 50 CHAA endogenous,in-man CC(=O)O[C@@H]1CCCCc2ccc(cc2)CCCCC1=O 4530627 QFEGGERSLKWXCJ-GOSISDBHSA-N 288.387 3.627 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1 8479713 BIRTYAKFNLVUNG-AWEZNQCLSA-N 273.307 3.622 0 50 CHAA CCCOc1cccc(NC(=O)Cc2ccc(OC)cc2)c1 9780136 KTZDXXWWUGMULU-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA CNC(=O)C[C@H](c1ccccc1)c1ccccc1Cl 12048906 KEBCIVHDEIQTRY-CQSZACIVSA-N 273.763 3.608 0 50 CHAA C[C@H](Oc1cccc2ccccc12)C(=O)NCc1ccco1 13709057 ATGQAJGGRULRHS-ZDUSSCGKSA-N 295.338 3.517 0 50 CHAA Cc1ccc(OCCCCN2C[C@@H](C)O[C@H](C)C2)c(C)c1 20118706 BSCUWRHXLUUACY-IAGOWNOFSA-N 291.435 3.572 0 50 CHAA Cc1ccc(C)c(N2CCN(Cc3ccc(C)o3)CC2)c1 23281690 JSHBASOCGXYEGZ-UHFFFAOYSA-N 284.403 3.527 0 50 CHAA CCCOCCCn1cnc(-c2ccccc2)c1C 65375292 IFNUKHNRWPCHQN-UHFFFAOYSA-N 258.365 3.675 0 50 CHAA O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)C1(c2ccc(F)cc2)CC1 91519234 FRRQREGIZAVYSV-QLFBSQMISA-N 299.389 3.576 0 50 CHAA CCOc1ccc(OCC)c(N[C@@H](C)c2cc(C)on2)c1 225411050 GWTAUKCOVWUYPM-LBPRGKRZSA-N 290.363 3.954 0 50 CHAA Cc1c(F)cccc1-c1ccc(CN[C@H]2CCO[C@H]2C)o1 225526780 LMKYQIPQPORYNZ-LRDDRELGSA-N 289.350 3.661 0 50 CHAA C[C@@H]1C[C@@H](C)CN([C@H](C)C(=O)Nc2ccc(Cl)cc2)C1 229571504 SGGPQDFATTWKIN-JHJVBQTASA-N 294.826 3.645 0 50 CHAA CC(C)c1nn(C)cc1NC(=O)N(C)CC1CCCCC1 280649951 CCJRXRFLJWJJGY-UHFFFAOYSA-N 292.427 3.588 0 50 CHAA Cc1c([C@@H](NCc2cn(C)cn2)C(C)C)oc2ccccc12 585083803 RBXOXDHRDOHUPK-KRWDZBQOSA-N 297.402 3.962 0 50 CHAA CCC(=O)n1nc(C)c2ccc3c4c(ccc1c24)CC3 670417822 MEYYYNKIFPVUIA-UHFFFAOYSA-N 264.328 3.647 0 50 CHAA Cc1nc([C@@H]2CC23CCC3)n(-c2ccccc2C)n1 825292232 ZTXUTASWMBTOFE-ZDUSSCGKSA-N 253.349 3.542 0 50 CHAA CN(Cc1cc(C2CCCCC2)no1)Cc1nccs1 1506413715 LTALCGXSHWFIMM-UHFFFAOYSA-N 291.420 3.811 0 50 CHAA COc1ccccc1N/C=C/[C@@H]1CCC[C@@H](C)C1=O 1776111361 QQNQSXJJVJVWHD-NQYVGZPUSA-N 259.349 3.626 0 50 CHAA C[C@H](CCc1c[nH]c2ccccc12)N[C@H]1CC[C@@H](F)C1 1875269491 GMQOJMVEJSJYJD-YUELXQCFSA-N 274.383 3.969 0 50 CHAA Cc1ccccc1C[C@H](CO)CN[C@H](C)c1ccccc1C 2325742221 VFZBZJYAQNTUTI-MSOLQXFVSA-N 297.442 3.805 0 50 CHAA O=C(O)/C=C/c1ccc(-c2ccccc2Br)o1 40858 FVCBRTBMTOOITC-SOFGYWHQSA-N 293.116 3.807 0 50 CHAA Cc1c(C)c2ccc(OC(=O)c3ccco3)c(C)c2oc1=O 316974 UEJFUAHBSHPZBD-UHFFFAOYSA-N 298.294 3.530 0 50 CHAA biogenic Cc1ccccc1OCC(=O)Nc1nc2ccccc2s1 356280 SGZZERBAADQLGR-UHFFFAOYSA-N 298.367 3.622 0 50 CHAA CN(C)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 397998 OALYUGQHXIWDRN-UHFFFAOYSA-N 267.543 3.740 0 50 CHAA C[C@@H]1CCc2c(C(=O)Nc3ccccn3)csc2C1 1053511 CLCUHNYIWZKCJD-SNVBAGLBSA-N 272.373 3.520 0 50 CHAA CCCC(=O)Nc1nc2ccc(OC(F)F)cc2s1 2786208 PDWXHDPVMWNIMR-UHFFFAOYSA-N 286.303 3.636 0 50 CHAA CCOc1ccccc1-c1noc(-c2cccc(OC)c2)n1 2890198 LBXLTDVRLINYKI-UHFFFAOYSA-N 296.326 3.811 0 50 CHAA Cc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)o1 4894089 QDEMGFNGDDTOMZ-UHFFFAOYSA-N 287.403 3.843 0 50 CHAA C[C@H](NC(=O)c1ccc2ccccc2c1)c1ccncc1 6125156 DBUJCVPNZKKDAY-ZDUSSCGKSA-N 276.339 3.726 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2OC(C)C)cc1 10683915 RNFXMFQZJDCACS-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA O=C(C1CC1)N1CCC[C@H](CCc2c(F)cccc2F)C1 12075847 FWOXWVMSHZJGTQ-GFCCVEGCSA-N 293.357 3.546 0 50 CHAA CC(C)Oc1cccc(C(=O)N2[C@@H](C)CCC[C@H]2C)c1 13609621 YXJHFAHDNYSVQA-OKILXGFUSA-N 275.392 3.877 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2ccccc2)c1C 31112422 WMOKZWPGGVKXIG-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1C 36566152 SNLKUHYSSPUWSX-UHFFFAOYSA-N 297.358 3.988 0 50 CHAA Clc1ccc2c(N3CC(c4cccnc4)C3)ccnc2c1 72156095 OBODELPFFPIWKA-UHFFFAOYSA-N 295.773 3.887 0 50 CHAA CC(C)n1cnc2cc(Br)c(F)c(F)c21 85477067 SPIKBBBFXJLADE-UHFFFAOYSA-N 275.096 3.658 0 50 CHAA in-vitro O[C@@]1(Cc2ccncc2)CCCC[C@@H]1c1ccccc1 88527007 KLYLJIUNGGORKZ-QZTJIDSGSA-N 267.372 3.713 0 50 CHAA CC(C)=CCC[C@H](C)NCC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2 102323421 PWBLZEWFUBCVNI-XIBILHACSA-N 291.479 3.898 0 50 CHAA COc1cc(F)cc(NC(=O)Nc2ccsc2)c1 157470489 ZWGHUBPJBIANBS-UHFFFAOYSA-N 266.297 3.540 0 50 CHAA CCOc1cncc([C@@H](O)c2ccc(Cl)cc2Cl)c1 211736138 HFHXLHJVGLHFIJ-CQSZACIVSA-N 298.169 3.869 0 50 CHAA CN(CC[C@@H]1CCCCO1)Cc1cccc2[nH]ccc12 215854461 AYZGVLTXPMJEMT-HNNXBMFYSA-N 272.392 3.559 0 50 CHAA CC1=CC[C@@H](Nc2cccc(N3CCCC3=O)c2)CC1 225418150 OXHSOAXZYBKBTI-CQSZACIVSA-N 270.376 3.724 0 50 CHAA Cc1ccc(Sc2ccc(/C=C/C(=O)O)o2)cc1 225967204 WQFNBXGHXBYKRN-XBXARRHUSA-N 260.314 3.837 0 50 CHAA CC1(CC(=O)NC[C@H]2CCCC2(C)C)CCCC1 622623458 VZSHPHQSRKFRAT-CYBMUJFWSA-N 251.414 3.899 0 50 CHAA COC(=O)c1cc2ccccc2cc1SCc1cc[nH]n1 1166863798 PYWGNYVCFINSIE-UHFFFAOYSA-N 298.367 3.642 0 50 CHAA C=CC(=O)N1Cc2cc(OC)ccc2C[C@H]1C1CCCCC1 1356508991 IWPBGFHOCGJBQS-SFHVURJKSA-N 299.414 3.715 0 50 CHAA O[C@@H]1CCC[C@@]12CCCN(CCCCc1ccccc1)C2 1704340507 JCIBSGOOXMEZBA-MOPGFXCFSA-N 287.447 3.636 0 50 CHAA Cc1cc(-c2noc(C3(C(F)F)CCCCC3)n2)ccn1 1875259555 TVZKRTZTICOCJA-UHFFFAOYSA-N 293.317 3.907 0 50 CHAA c1ccc([C@H]2C[C@@H]3C[C@H]2C[C@@H]3NCC2CCOCC2)cc1 1875311235 QXGDMPDTURYMGN-OKYOBFRVSA-N 285.431 3.585 0 50 CHAA Cc1ccc([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)s1 2325741320 DGRPWSSUUMMQIK-KGYLQXTDSA-N 265.422 3.855 0 50 CHAA COc1cc(CNC2CCCC2)c(F)cc1Cl 2325865177 QNDJJPQFKHHVOZ-UHFFFAOYSA-N 257.736 3.520 0 50 CHAA CC[C@@H](C)NC(=O)c1c(Cl)ccc(Cl)c1OC 94782 WLGUNOXYMZJIPT-SSDOTTSWSA-N 276.163 3.530 0 50 CHAA COc1ccccc1Nc1ncnc2sc(C)cc12 224052 IHVHJCSZPZYQCK-UHFFFAOYSA-N 271.345 3.752 0 50 CHAA Cc1cccc(-n2nc(-c3ccccc3)cc2C(=O)O)c1 324132 SYUHSJSPPOEQLT-UHFFFAOYSA-N 278.311 3.546 0 50 CHAA Cc1cccc(NC(=O)c2ccc(C)c(Cl)c2)n1 859335 YXGJGPFUHYBJIM-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA Cc1ccn2cc(CSc3ccccc3N)nc2c1 1429167 NQKWSEYPMQDGSE-UHFFFAOYSA-N 269.373 3.517 0 50 CHAA CC(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1 4915461 LPHAVKBYTCYYDO-UHFFFAOYSA-N 270.263 3.592 0 50 CHAA Cc1ccc(/C=C/C(=O)c2ccc(N3N=N3)cc2)cc1 4991008 CHYBCRFFCRNBKR-IZZDOVSWSA-N 263.300 3.993 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)CCCOc1ccccc1 6704030 IRASXGZYOSUQLO-HNNXBMFYSA-N 295.382 3.823 0 50 CHAA O=c1cc(-c2ccccc2)nc(Nc2cccc(Cl)c2)[nH]1 8844068 VNYAFZHPQHQNHM-UHFFFAOYSA-N 297.745 3.834 0 50 CHAA CCc1ccccc1-c1ccc(NC(C)=O)c(OC)c1 67820356 ZSVTVWUGDRQBBZ-UHFFFAOYSA-N 269.344 3.883 0 50 CHAA FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1 29553800 KUMRUFFLHYXFLV-UHFFFAOYSA-N 255.026 3.889 0 50 CHAA CCc1ncsc1C(=O)N[C@@H]1CCCc2sccc21 159883275 MECKAWTVUWAZHE-LLVKDONJSA-N 292.429 3.574 0 50 CHAA O=S(=O)(c1ccccc1)n1c(Cl)cc2ccccc21 136198604 UQNABHYTHARWIF-UHFFFAOYSA-N 291.759 3.532 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)CCC[C@H]12 257346347 YOGRGJCUTNCLJZ-BKVIYUTGSA-N 292.463 3.751 0 50 CHAA C[C@H](NCc1nc2ccccc2n1C1CC1)c1ccccn1 191177805 MAOZRHSWMRIXSJ-ZDUSSCGKSA-N 292.386 3.617 0 50 CHAA CC[C@]12C[C@@H]1CN(Cc1c(C)nn(-c3ccccc3)c1C)C2 1800412146 VARLIXCVDQUNCV-VQIMIIECSA-N 295.430 3.721 0 50 CHAA CC(=O)N(C)c1ccc(NC(=O)CCC2CCCC2)cc1 12379314 XRFYXCWJVJGXPI-UHFFFAOYSA-N 288.391 3.578 0 50 CHAA c1cnc2ccc(-c3nccn3[C@@H]3C[C@@H]4CC[C@H]3O4)cc2c1 1857694610 FYNMWIOFWJOYIK-USXIJHARSA-N 291.354 3.591 0 50 CHAA O=Cc1ccc(OCc2ccc(Br)cc2)cc1 167684 HGCGRPJQAXHMMI-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro Cc1nc(CC2CC2)oc1C(=O)N[C@H](C)C1CCCCC1 252503237 UZWDZWNMDIWNGS-LLVKDONJSA-N 290.407 3.634 0 50 CHAA Nc1cc(-c2ccccc2)nn1CC1CCCCC1 51168 UXEVXATWAPLPEP-UHFFFAOYSA-N 255.365 3.713 0 50 CHAA Cc1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1 59472 WNUOSDMLWUGJLZ-INIZCTEOSA-N 269.369 3.774 0 50 CHAA Clc1cncc(Cl)c1COc1c[nH]c2nccc-2c1 2325855534 FGVVIWWZYYOYIB-UHFFFAOYSA-N 294.141 3.795 0 50 CHAA Cc1ccc(N(C(=O)c2nc(C)ccc2O)C2CCC2)cc1 2325869125 ZMANGFPKNVTGBV-UHFFFAOYSA-N 296.370 3.603 0 50 CHAA CCn1cc(-c2ccc(Oc3cccnc3)cc2)cn1 2325870882 SVBHMGWOKXUBNJ-UHFFFAOYSA-N 265.316 3.757 0 50 CHAA COc1cc(C)ccc1NC(=O)CCc1ccccc1 30405 LVRXGDKUFFOAPG-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1cccc(NC(=S)NCc2ccccc2)c1C 305128 PHQOOAAXUWVOHH-UHFFFAOYSA-N 270.401 3.790 0 50 CHAA Cc1ccc(C(=O)N(C)c2ccccc2)cc1Cl 317564 WFLNRLPTLZVJQZ-UHFFFAOYSA-N 259.736 3.925 0 50 CHAA CCc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 342467 SGGQMEBGVWBSFW-UHFFFAOYSA-N 289.762 3.920 0 50 CHAA CC(C)(C)C1CCC(C(=O)NCc2cccnc2)CC1 1053879 GKBQGFHVXDHSNB-UHFFFAOYSA-N 274.408 3.550 0 50 CHAA O=C(NCc1ccccc1F)c1csc2c1CCCC2 1056208 QLHAIMCTKYVNAX-UHFFFAOYSA-N 289.375 3.696 0 50 CHAA COc1ccc(CCC(=O)Nc2cc(C)ccc2OC)cc1 2757047 OUKBPHUSPBTWJK-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA O=C(Oc1ccc2c(c1)CCCC2)c1ccc(F)cc1 2849496 CENHORXTSBQSSC-UHFFFAOYSA-N 270.303 3.924 0 50 CHAA COc1ccccc1OCCCCCCn1ccnc1 3106111 IEFBCTRVDHRTFJ-UHFFFAOYSA-N 274.364 3.531 0 50 CHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccco1 4190322 IHGVDIPDZJMQJZ-YRGRVCCFSA-N 250.338 3.897 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 4870210 CQEOVRDBQXSJRE-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA CCc1ccc([C@H](C)NC(=O)Cc2cccs2)cc1 6728864 NJSSSQCIARKWDG-LBPRGKRZSA-N 273.401 3.730 0 50 CHAA CCn1c([C@@H]2C[C@@H]2c2ccc(C)cc2)n[nH]c1=S 8339808 GUVZGKRXASSIMU-VXGBXAGGSA-N 259.378 3.540 0 50 CHAA O=C(Nc1cccc(Cl)c1)Nc1ccc2nccnc2c1 6220652 XCAPCIIZGAOWDF-UHFFFAOYSA-N 298.733 3.927 0 50 CHAA C[C@H](NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccccc1 252452762 AJRQIYJFFMFPCK-UVWFUSSVSA-N 298.430 3.872 0 50 CHAA c1ccc([C@H]2CCCN(Cc3cscn3)CC2)cc1 66898356 KSNUYCYEYDMRIR-HNNXBMFYSA-N 272.417 3.913 0 50 CHAA C[C@@H]1CCCCN1C(=O)Nc1cc(Cl)cc2c1OCC2 120690094 HMNJKJREUFVRSM-SNVBAGLBSA-N 294.782 3.681 0 50 CHAA O=C1c2ccccc2-c2nc3cccc4cccc(c43)n21 140575 XFYQEBBUVNLYBR-UHFFFAOYSA-N 270.291 3.858 0 50 CHAA COc1cccc(NC(=S)N2c3ccccc3C[C@@H]2C)c1 6959260 BOFMQQKBOKDPLB-LBPRGKRZSA-N 298.411 3.843 0 50 CHAA C[C@H](Oc1ccc(F)cc1)c1nc2ccccc2[nH]1 33004197 JZMXOUYDRJFYRS-JTQLQIEISA-N 256.280 3.842 0 50 CHAA COc1cccc([C@H]2CCN2Cc2coc(C(C)C)n2)c1 215223400 YQPUZSOUONQCBV-MRXNPFEDSA-N 286.375 3.754 0 50 CHAA CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(Cl)cc12 49478741 ZVGMIZAWOKOIFG-UHFFFAOYSA-N 294.782 3.889 0 50 CHAA CC(C)(C)n1ncc2c1N=C(O)C[C@@H]2c1ccccc1 49544766 SUJMAXROUTWNTF-GFCCVEGCSA-N 269.348 3.762 0 50 CHAA Oc1cc(-c2cccc3cccnc23)cc(F)c1F 426641339 GVPASXZQIHKRBS-UHFFFAOYSA-N 257.239 3.886 0 50 CHAA COc1ccc(-c2ccc(O)cc2F)cc1Cl 65341048 CHBWIKLYQAPALE-UHFFFAOYSA-N 252.672 3.860 0 50 CHAA in-vitro COc1cccc(-c2cccc3c2[C@H](C)CC(=O)N3)c1OC 1875324009 YKQMQVNWYAHXSV-LLVKDONJSA-N 297.354 3.817 0 50 CHAA O=C(c1ccccc1C(F)F)N1CC[C@H](C2CCC2)C1 1597395670 HLCHTNWIFMRYEI-LBPRGKRZSA-N 279.330 3.886 0 50 CHAA CCC[C@H](CN1CCC[C@@H]([C@@H](C)O)C1)c1ccccc1 222243489 FXTDLOQKWDLYFF-KBAYOESNSA-N 275.436 3.663 0 50 CHAA c1ccc(CN2C[C@@H]3C[C@@H](c4ccccc4)[C@H]3C2)cc1 585138536 ZBAUXQDRYYCZQY-FHWLQOOXSA-N 263.384 3.922 0 50 CHAA CCn1ncc(C)c1NC(=O)c1oc2cc(C)ccc2c1C 1529110368 MLTRTRPKRWSBGX-UHFFFAOYSA-N 297.358 3.827 0 50 CHAA COc1ccccc1OC(=O)c1ccc(OC(C)C)cc1 12137956 VWQCVACLXRYTFA-UHFFFAOYSA-N 286.327 3.702 0 50 CHAA Cc1cc(C(=O)Nc2ccccc2C(C)(C)C)no1 13326509 SIBGSQHAFKJRIQ-UHFFFAOYSA-N 258.321 3.533 0 50 CHAA Cc1ccccc1CN1CCN([C@@H]2CCC[C@@H](C)C2)CC1 19789327 JJINYRCDIFJXFF-VQIMIIECSA-N 286.463 3.691 0 50 CHAA CCOC(=O)c1ccc(-c2ccccc2)nc1Cl 168338350 KZKADDQMOJVDSI-UHFFFAOYSA-N 261.708 3.579 0 50 CHAA Cc1ccc(-c2ccc(=O)n(CC3CC3)c2)c(C)c1 904857826 UHJLMBITUOERQR-UHFFFAOYSA-N 253.345 3.542 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2)cc1 184820 UZNNRGIMOQWKCN-CYBMUJFWSA-N 254.333 3.878 0 50 CHAA Cc1ccc(NC(=O)NCCCc2ccccc2)cc1 2884894 OFUIGASSRLGSBB-UHFFFAOYSA-N 268.360 3.749 0 50 CHAA Cc1cc(Cl)ccc1OCCCN1CCCC1 2933273 XEACDRJYMFQYTB-UHFFFAOYSA-N 253.773 3.513 0 50 CHAA O=C(O)C[C@H]1CCCN(Cc2c(F)cccc2Cl)CC1 299742069 GRRAMGGOALSUEM-NSHDSACASA-N 299.773 3.556 0 50 CHAA Cc1ccc(C)c(N2CCN(C[C@@H]3CC=CCC3)CC2)c1 4981161 SXJVGQSBOLALOD-GOSISDBHSA-N 284.447 3.782 0 50 CHAA O=C(c1ccc(Cl)cc1)N1CCCc2ccccc21 121306 STOCUTDIKCJDJU-UHFFFAOYSA-N 271.747 3.933 0 50 CHAA COc1ccccc1OC(=O)Nc1ccc(Cl)cc1 142987 DDXBWLROOGVYFB-UHFFFAOYSA-N 277.707 3.960 0 50 CHAA O=C(Nc1ccc(F)cc1)N1CCCc2ccccc21 318936 MFIZGJTVLOGIPS-UHFFFAOYSA-N 270.307 3.810 0 50 CHAA CCc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1 352734 IHJPNIPCCNPMJQ-RBUKOAKNSA-N 299.414 3.973 0 50 CHAA CN(C(=O)Nc1cnc2ccccc2c1)c1ccccc1 460059 CSBBWJJUPRFEGG-UHFFFAOYSA-N 277.327 3.903 0 50 CHAA Cc1cccc(NC(=O)COc2c(C)cccc2C)c1C 612876 BVKPOTHSQWYCBT-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA CC(C)NC(=O)C1C(c2ccccc2)=C1c1ccccc1 1168537 UGQJTPFZJXCPOF-UHFFFAOYSA-N 277.367 3.752 0 50 CHAA CSc1ccccc1C(=O)Nc1ccc(F)cc1F 2882243 ZBBWARYTSRGNBU-UHFFFAOYSA-N 279.311 3.939 0 50 CHAA C[C@@H](NC1CCCCC1)[C@H](O)C12CC3CC(CC(C3)C1)C2 4363342 QHPUFCJLHPLOQB-JNEORBFBSA-N 291.479 3.875 0 50 CHAA CC(C)Oc1cccc(NC(=O)c2cccs2)c1 6701557 OCQRZQFQOZITRZ-UHFFFAOYSA-N 261.346 3.788 0 50 CHAA Cc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1 6703287 IUPMVBXOZVZULJ-CYBMUJFWSA-N 251.329 3.586 0 50 CHAA Cc1cccc(NC(=O)c2sc3ncccc3c2N)c1C 10009985 BQQBTNCQZJFYII-UHFFFAOYSA-N 297.383 3.748 0 50 CHAA O=C(Nc1ccc(Cl)cc1)[C@H]1COc2ccccc2C1 8843805 PQYJDYMSBUKICS-GFCCVEGCSA-N 287.746 3.530 0 50 CHAA CC(=O)[C@H](C)CC(=O)N(Cc1ccccc1Cl)C(C)C 55342366 KXKKMVYQEOYVPH-GFCCVEGCSA-N 295.810 3.692 0 50 CHAA c1ccc(COCCCN2CCC[C@@H]3CCC[C@H]32)cc1 230185083 QTKDBLKBFNDMTE-ZWKOTPCHSA-N 273.420 3.858 0 50 CHAA O=C(Nc1ccc(Cl)cc1F)NC1CCCCC1 2760264 NAZYSPUDUDTETC-UHFFFAOYSA-N 270.735 3.933 0 50 CHAA CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1 3874895 FNKBVTBXFLSTPB-LBPRGKRZSA-N 265.372 3.511 0 50 CHAA biogenic,in-vitro Cc1cc(Nc2ccc(Br)cc2)sn1 6613271 ZHESNNBTDYBUMI-UHFFFAOYSA-N 269.167 3.958 0 50 CHAA Cc1cccc(CCNCc2ccn(-c3ccccc3)n2)c1 237938360 VAFIBQFIDYDLIW-UHFFFAOYSA-N 291.398 3.513 0 50 CHAA c1ccc2c(NCCCN3CCCC3)cccc2c1 49332209 CSFWKJITSAXIIC-UHFFFAOYSA-N 254.377 3.738 0 50 CHAA Cc1cccc(OCCc2ccc(C(=O)N(C)C)cc2)c1C 91504463 RNZQTBDYEYVLOQ-UHFFFAOYSA-N 297.398 3.627 0 50 CHAA CC(C)c1ocnc1C(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 245338805 OPOSAVOLQDAOBA-JHJVBQTASA-N 276.380 3.591 0 50 CHAA Cc1ccnc([C@H](NC(=O)[C@H]2CC[C@H](C)CC2)C2CC2)c1 534659705 XIFVGIDROKHPTF-SRCQZFHVSA-N 286.419 3.784 0 50 CHAA CCOCC1(CNC(=O)Nc2cccc(C)c2C)CCC1 299761207 WWYNZVTUGPCEJD-UHFFFAOYSA-N 290.407 3.632 0 50 CHAA Cc1cc(-c2csc(Cc3cccc(F)c3)n2)on1 185931564 KKYWKXWXKWMYOR-UHFFFAOYSA-N 274.320 3.836 0 50 CHAA COc1ccc(-c2nc3cc(NC(C)=O)cc(C)c3o2)cc1 585655893 GNXZJXCAOARBQQ-UHFFFAOYSA-N 296.326 3.770 0 50 CHAA CCc1c[nH]cc1C(=O)N(C)[C@@H](C)c1ccc(F)cc1 1875274125 KCPOZVOLXKMAKM-NSHDSACASA-N 274.339 3.549 0 50 CHAA COc1ccnc(CSC[C@@H]2CC[C@H]3C[C@@H]3C2)c1OC 1166595357 UUGRGWQKODICDE-AGIUHOORSA-N 293.432 3.768 0 50 CHAA CC1=NN(c2ccccc2C(F)(F)F)C(=O)C12CCC2 899346557 PNGAWYAMWPMZSM-UHFFFAOYSA-N 282.265 3.598 0 50 CHAA CC(C)(C)c1ncc(NC(=O)[C@H]2CCCC(F)(F)C2)cn1 407964291 GNYKGCICIHCBPB-JTQLQIEISA-N 297.349 3.538 0 50 CHAA Cc1ccccc1-n1ncc(NC(=O)C(F)F)c1C(C)C 408514875 BURLIMOULPSFBQ-UHFFFAOYSA-N 293.317 3.508 0 50 CHAA O=C(/C=C/c1cccc2ccccc12)Nc1nccs1 46488 KVLLDSNTJCDFBO-CMDGGOBGSA-N 280.352 3.948 0 50 CHAA CC[C@H]1CN(CC(C)(C)C)Cc2cc(OC)ccc2O1 12452643 KVWVCYXRKKLTJR-AWEZNQCLSA-N 277.408 3.714 0 50 CHAA CCCc1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1 13746757 QUWNSULPCCYGLA-NSHDSACASA-N 286.375 3.735 0 50 CHAA O=C(Nc1cccc(C2CC2)n1)N(Cc1ccoc1)C1CC1 931552176 UGKFNHYJDNBXQV-UHFFFAOYSA-N 297.358 3.749 0 50 CHAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O 35860 ZSVACLAZDFXWQG-UHFFFAOYSA-N 263.296 3.908 0 50 CHAA biogenic CCOC(=O)c1ncoc1-c1ccc(Cl)cc1Cl 107217 ZQOOJNKPAQTMIR-UHFFFAOYSA-N 286.114 3.825 0 50 CHAA in-vitro O=C(CCc1ccccc1)Oc1ccccc1Cl 149055 RSSINDCLVLZUTM-UHFFFAOYSA-N 260.720 3.878 0 50 CHAA O=c1c2ccccc2[nH]c(=S)n1-c1cccc(Cl)c1 210307 AWJSTKNFJYVLBP-UHFFFAOYSA-N 288.759 3.702 0 50 CHAA in-vitro CO[C@@H]1CCCC[C@H]1Nc1cccc(SC)c1 293359 ZIMZFSOQTMGWGR-ZIAGYGMSSA-N 251.395 3.778 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1 369246 FZWPSRMLJHPONS-QGZVFWFLSA-N 297.354 3.685 0 50 CHAA CO[P@](=O)(Cc1ccc2ccccc2n1)c1ccccc1 391654 FYAPPPRCBRDLFQ-OAQYLSRUSA-N 297.294 3.985 0 50 CHAA CCOC(=O)[C@H](CC)Oc1cc(C)ccc1C(C)C 1459359 MTCKXFATSGXQNG-AWEZNQCLSA-N 264.365 3.839 0 50 CHAA C[C@@H](CCc1ccccc1)N1CCN(c2ccccc2)CC1 2499128 DHYMXXSQTLBQRF-SFHVURJKSA-N 294.442 3.830 0 50 CHAA CCc1ccccc1OCCCN1C[C@@H](C)C[C@H](C)C1 2821931 FXIYMLSHBZTYLT-HOTGVXAUSA-N 275.436 3.996 0 50 CHAA Cc1ccc(CSCCNC(=O)c2ccccc2C)cc1 2985179 HEPLOMOYGBBMJI-UHFFFAOYSA-N 299.439 3.967 0 50 CHAA CC(C)[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 3136974 DHBXEZUAFMPFNK-INIZCTEOSA-N 298.338 3.939 0 50 CHAA CCCc1c(C)nc2ccc(C)cc2c1SCC(=O)O 4805878 MAKOEZPPKDWDTC-UHFFFAOYSA-N 289.400 3.981 0 50 CHAA COc1ccc2nc(N3CCC[C@H](C)C3)cc(C)c2c1 5005783 CBMWEYNCHFAULB-LBPRGKRZSA-N 270.376 3.788 0 50 CHAA CC[C@H](C)N1CCC[C@H]1C(=O)Nc1c(C)cc(C)cc1C 5686599 SFUWCNMJJPKLAD-HOTGVXAUSA-N 288.435 3.813 0 50 CHAA Cc1cc(C)cc(NC(=O)NCc2ccc(F)cc2)c1 6698764 NMTXGRBRBKAZDH-UHFFFAOYSA-N 272.323 3.764 0 50 CHAA CC(=O)Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1 6710007 YKAXEHQVJGMQGR-UHFFFAOYSA-N 287.706 3.502 0 50 CHAA COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1 6741317 KKDJXPCJGCSHIB-LLVKDONJSA-N 289.762 3.840 0 50 CHAA C[C@@H](NCc1ccccc1Cl)[C@@H](O)c1ccccc1 19871865 KCYXVAXVDNWVJI-MLGOLLRUSA-N 275.779 3.552 0 50 CHAA O=C(Cc1ccccc1Cl)c1cc(Cl)c(O)cc1O 64220081 AWASAMCTUCDDGK-UHFFFAOYSA-N 297.137 3.830 0 50 CHAA O=C(NC1(c2ccc(F)cc2)CC1)OCc1ccccc1 65337163 IGJYPXXIOMBUNS-UHFFFAOYSA-N 285.318 3.741 0 50 CHAA in-vitro CC(C)(C)c1ccc(C(C)(C)C)c(-n2cnnc2)c1 65408880 MMERGGLDOLJLCU-UHFFFAOYSA-N 257.381 3.862 0 50 CHAA C[C@@H](NC1CCCC1)c1nc2c(s1)CCCC2 65525995 BOAWKNGSUGKAPE-SNVBAGLBSA-N 250.411 3.615 0 50 CHAA CCC(=O)O[C@@](CC)(c1ccccc1)[C@H]1CCN(CC)C1 71772230 OBYFEDCJFQJOBI-WMZOPIPTSA-N 289.419 3.587 0 50 CHAA COc1ccccc1OC[C@@H](C)n1ccnc1-c1ccco1 77302996 FLVSAUNOOMDIMJ-CYBMUJFWSA-N 298.342 3.792 0 50 CHAA CCc1c(C(=O)N2CC=C[C@@H]2C(C)C)[nH]c2ccccc12 97797702 COFWMLHLGPWRCA-MRXNPFEDSA-N 282.387 3.767 0 50 CHAA CCn1cc(CCN[C@H](c2ccccc2)C(C)(C)C)cn1 170607474 GNNYLUSWHCUXRA-QGZVFWFLSA-N 285.435 3.823 0 50 CHAA CC(=O)c1cc(CN(C)Cc2ccc(F)cc2)cs1 223006245 ACSNMNUUYRJGCK-UHFFFAOYSA-N 277.364 3.722 0 50 CHAA COc1cc2c(Nc3ccc(F)cc3)ncnc2cc1F 302250156 ADPPMHHPKXGJRB-UHFFFAOYSA-N 287.269 3.660 0 50 CHAA C[C@@H]1C[C@@H](C)[C@H](c2nc(-c3cccc4ncccc34)no2)O1 329667154 LGDMZBOERYQSBW-UEKVPHQBSA-N 295.342 3.771 0 50 CHAA O=C(NCc1cccc(O)c1)[C@H]1CCC[C@@H]1c1ccccc1 448983781 OZKBUQUXQJNMPV-MSOLQXFVSA-N 295.382 3.592 0 50 CHAA CC[C@H]1C=CCN1C(=O)c1cc2ccccc2s1 822699226 CRIBCQFYMNFFQL-LBPRGKRZSA-N 257.358 3.692 0 50 CHAA O=C(c1ccc(N2CCCC2)cc1)c1cccc(F)c1 54208 UBVVSAVQIYNFQC-UHFFFAOYSA-N 269.319 3.657 0 50 CHAA CC(C)(C)c1ccc(C(=O)NCc2cccs2)cc1 376488 NRNSKLRSKSCLMU-UHFFFAOYSA-N 273.401 3.976 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)c1csc(C)c1 1054861 PYAAFYXNGLCIKA-UHFFFAOYSA-N 271.385 3.958 0 50 CHAA O=C(Nc1ccccc1)OC/C=C/c1ccccc1 1738588 DXODDGVNDLOMLO-JXMROGBWSA-N 253.301 3.949 0 50 CHAA COc1ccc(NCCC(=O)c2ccc(F)cc2)cc1 2521086 ZCRBFQHOFWLTHH-UHFFFAOYSA-N 273.307 3.519 0 50 CHAA CCCC[C@@H](CC)CNC(=O)c1ccccc1OC(C)=O 2743550 HILMFVYTUDMPEW-CQSZACIVSA-N 291.391 3.558 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1nccc2ncccc12 2356166661 HYGQWBTWEBFKSK-UHFFFAOYSA-N 270.719 3.964 0 50 CHAA CO[C@@H](C)c1cccc(-c2nc(C)c(C)c(C)n2)c1 2356169107 KWMYNQMNXZOFTE-ZDUSSCGKSA-N 256.349 3.776 0 50 CHAA O=C1C(O)=C2CCCC=C2N1c1ccc(Cl)cc1 4759750 GCYWRSBZCDUCLM-UHFFFAOYSA-N 261.708 3.567 0 50 CHAA COc1ccc(CN2CCC[C@@H](C)C2)cc1Br 4988922 SOPHUYPTIQHZET-LLVKDONJSA-N 298.224 3.690 0 50 CHAA Cc1ccc(CNC(=O)COc2ccccc2C(C)C)cc1 7670882 JPTXAXRCLFDTCL-UHFFFAOYSA-N 297.398 3.814 0 50 CHAA CCn1cc(CN(C/C=C/c2ccco2)CC(C)C)cn1 55036789 HEFJYZSMKDMWMJ-FNORWQNLSA-N 287.407 3.667 0 50 CHAA Cc1ccccc1-c1cccc([C@H]2NCCc3[nH]cnc32)c1 65488559 NYVPJLRRQHNJGA-GOSISDBHSA-N 289.382 3.620 0 50 CHAA CCCO[C@H]1CCCN(C(=O)c2ccccc2CC)CC1 121073052 DPBMZNPPDGYEMK-INIZCTEOSA-N 289.419 3.670 0 50 CHAA C/C=C(\C)c1c(-c2ccccc2)ncn1CCn1ccnc1 65408407 DODCVDDSIIZUQA-CRKCGEKBSA-N 292.386 3.870 0 50 CHAA C[C@H]1C[C@H]1c1ccc(CNc2ccc3c(c2)CCC(=O)N3)o1 122580496 FANOTAWSSKORAT-XHDPSFHLSA-N 296.370 3.900 0 50 CHAA O=C(c1cc(C2CC2)no1)N1CCCC[C@@H]2CCCC[C@H]21 252507652 WQQIOUMSBNGODC-DZGCQCFKSA-N 288.391 3.737 0 50 CHAA Cc1ncsc1COC(=O)Cc1ccc(F)cc1Cl 123528362 IERWXWCNNRUCAS-UHFFFAOYSA-N 299.754 3.530 0 50 CHAA CCOC(=O)c1sc(-c2cccc(Cl)c2)cc1N 36929265 DMCPFFWUXAVYJB-UHFFFAOYSA-N 281.764 3.827 0 50 CHAA CCN(CC)c1nc(Nc2ccncc2)nc2ccccc12 4934867 VZMRLUBYFHOMSY-UHFFFAOYSA-N 293.374 3.615 0 50 CHAA C[C@@]12CCC[C@]13CC[C@@H](O[C@@H]1CCCCO1)[C@@]3(C)C(=O)C2 71785881 SSIYISSRFZYJJI-SFFUCWETSA-N 292.419 3.848 0 50 CHAA Cc1cc([C@@H](C)NC(=O)c2ncoc2C2CC2)c(C)s1 294053239 MKDHXVDXCWRWGP-SECBINFHSA-N 290.388 3.721 0 50 CHAA CN(C)C(=O)c1ccc(CCCOCc2ccccc2)cc1 91819374 APDSSFZWUDCRGM-UHFFFAOYSA-N 297.398 3.538 0 50 CHAA CC[C@@H](c1ccccn1)N(C)Cc1nc2ccc(C)cc2[nH]1 244718791 LQWPIMMLAYZDGJ-KRWDZBQOSA-N 294.402 3.849 0 50 CHAA CC(C)(C)CC(=O)Nc1ccccc1Br 456573 GHJVNFNXXRXZDO-UHFFFAOYSA-N 270.170 3.824 0 50 CHAA CC[C@@H]1C=CCN1C(=O)CCCc1c[nH]c2ccccc12 952968938 OYIJEAUVFQIJFP-OAHLLOKOSA-N 282.387 3.668 0 50 CHAA CC(C)CCO[C@H](C)C(=O)N1CCC[C@]2(CC=CCC2)C1 170626805 ZSEYHYPEJYXMAF-SJLPKXTDSA-N 293.451 3.787 0 50 CHAA CC(C)c1nc(-c2nccn2-c2cccc(F)c2)co1 1857688157 VYSKRPQXBYNEIH-UHFFFAOYSA-N 271.295 3.790 0 50 CHAA Cc1c(C)c(C)c(I)c(C)c1C 1048859 UXHBVYKGPRUHKM-UHFFFAOYSA-N 274.145 3.833 0 50 CHAA in-vitro N[C@@H](COc1ccccc1)c1ccc(F)c(Cl)c1 687935655 NTBBTPPTWIXQEA-AWEZNQCLSA-N 265.715 3.558 0 50 CHAA CCOc1ccc(NC(=O)c2csc(CC)c2)cc1 13326309 WBTKMKYSZIMBQZ-UHFFFAOYSA-N 275.373 3.962 0 50 CHAA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(OC)cc1 14013285 ZTENOSWMFZVQIF-QGZVFWFLSA-N 299.370 3.800 0 50 CHAA Cc1nc2c(c3c1[nH]c1ccccc13)[C@H](N)CC(C)(C)C2 19563728 KNOJYWPMDFQPCP-GFCCVEGCSA-N 279.387 3.997 0 50 CHAA biogenic c1ccc(CNc2nc(-c3ccncc3)cs2)cc1 5015019 DZAPDTRTGUFDNE-UHFFFAOYSA-N 267.357 3.817 0 50 CHAA COC(=O)[C@@]1(C)CC1(c1ccccc1)c1ccccc1 289132 MUAUTHXBCNRXBU-QGZVFWFLSA-N 266.340 3.556 0 50 CHAA C[C@@H](c1cccc(-c2cnc3cnccn23)c1)N1CCCC1 2100555104 MBELJBASKAJLKJ-AWEZNQCLSA-N 292.386 3.553 0 50 CHAA O=C(NC(=S)Nc1cccc(Cl)c1)c1cccs1 174085 FKEXMGWFUCXXGC-UHFFFAOYSA-N 296.804 3.528 0 50 CHAA S=C(Nc1ccccc1)Nc1nc2c(s1)CCCC2 315595 BUSRHDKPPBTZPZ-UHFFFAOYSA-N 289.429 3.831 0 50 CHAA CCCC(=O)Nc1nc2ccc(Cl)cc2s1 442578 INBXAMCCSCEEIX-UHFFFAOYSA-N 254.742 3.688 0 50 CHAA O=C(Nc1nc2cccc3cccc([nH]1)c32)c1ccccc1 1068557 PJKBIJNPOJPHAR-UHFFFAOYSA-N 287.322 3.968 0 50 CHAA aggregator COc1c(C)cc(Nc2cccc(CC(=O)O)c2)cc1C 2356160182 HFWYIOLEWQTEEL-UHFFFAOYSA-N 285.343 3.683 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@H](C)c2ccccc2)c1 2812935 WWXITWQIAVRELK-GFCCVEGCSA-N 267.328 3.631 0 50 CHAA Cc1ccc(SCCNC(=O)c2ccccc2)cc1 2947018 NKNAAKQLIBRIIG-UHFFFAOYSA-N 271.385 3.517 0 50 CHAA C[C@H]1CN(C2CCC(C(C)(C)C)CC2)C[C@@H](C)O1 3683636 OWBYPXYTTWMOTK-DGKWVBSXSA-N 253.430 3.701 0 50 CHAA [O-][n+]1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 100012895 BBMHWFCIWRBYFW-UHFFFAOYSA-N 267.326 3.587 0 50 CHAA Cc1c(Cl)cccc1OCc1ccc(C=O)o1 2557865 YJMPGBIROMCRQW-UHFFFAOYSA-N 250.681 3.633 0 50 CHAA COc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cc1 328634573 UFCNWXBGMPBPIV-IEBWSBKVSA-N 297.398 3.563 0 50 CHAA CCc1nc(C)sc1Cn1ccnc1-c1ccoc1 77440234 LVYOWNFMIFZAOR-UHFFFAOYSA-N 273.361 3.519 0 50 CHAA CCCCn1ccnc1[C@H]1CCCN(c2ccncc2C)C1 95501299 QHYUBBHYKCDBHU-INIZCTEOSA-N 298.434 3.771 0 50 CHAA C/C(=C\c1ccc(OC(C)C)cc1)c1cnccn1 180380577 QMOFNDAOAUBHIG-JLHYYAGUSA-N 254.333 3.824 0 50 CHAA CC(C)N1CC[C@@H](CN2C(=O)c3cccc4cccc2c34)C1 95361953 FVYWJFMPKFTJRC-CQSZACIVSA-N 294.398 3.530 0 50 CHAA c1ccc([C@H]2CCCCN2CCCc2ccco2)nc1 244659396 HBUOCBTVZZUTJW-QGZVFWFLSA-N 270.376 3.834 0 50 CHAA CC(C)(C)C[C@@H](NCc1ccoc1)c1cccnc1 952986676 AIRLZCFXMPNHBW-OAHLLOKOSA-N 258.365 3.942 0 50 CHAA Cc1cc([C@@H]2CCCN2Cc2nc(C(C)(C)C)co2)on1 891718798 NZZVWIIMZDVPSL-LBPRGKRZSA-N 289.379 3.606 0 50 CHAA COC1(c2nc(-c3cc4ccccc4o3)no2)CCCC1 1324279562 CQWDMDRHJNXASV-UHFFFAOYSA-N 284.315 3.899 0 50 CHAA Cc1cc(Nc2cccc(OCc3ccccn3)c2)ncn1 301229529 IPTRQKUOLBICPI-UHFFFAOYSA-N 292.342 3.503 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccsc1 170618940 VUDFHXJGJLPANW-LBPRGKRZSA-N 276.386 3.507 0 50 CHAA Cc1ccc2c(c1)[C@@H](Nc1ncnc3onc(C)c13)CCC2 192516576 OSSPQIHHXMOFJF-AWEZNQCLSA-N 294.358 3.724 0 50 CHAA CC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C)C3)CC1 16602790 XJVYLFXIAGLSKS-GFCCVEGCSA-N 277.433 3.745 0 50 CHAA Cc1oc2ncnc(Nc3ccc(F)cc3)c2c1C 5345851 WSVSXBSGTDHQLQ-UHFFFAOYSA-N 257.268 3.722 0 50 CHAA CC1(C)Cc2nc(C(C)(C)C)ncc2[C@@H](NCC2CC2)C1 12578904 GXEMERWGDQMRFC-AWEZNQCLSA-N 287.451 3.787 0 50 CHAA Cc1cc(Br)ccc1NC(=O)c1ccoc1C 13325777 XXBLSABYZPNUDU-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA CCN(CC)Cn1c(=S)sc2ccccc21 19203620 ZKHCQSQRLDZAOP-UHFFFAOYSA-N 252.408 3.732 0 50 CHAA CCOc1ccccc1/C=C1\C(=O)Nc2ccccc21 12339633 MEZFKCPUSMBMAY-KAMYIIQDSA-N 265.312 3.578 0 50 CHAA Fc1cccc2ncc(-c3ccc4c(c3)OCO4)cc12 1240900574 VVQSJQNYPQKTKF-UHFFFAOYSA-N 267.259 3.770 0 50 CHAA COc1ccc(C(C)=O)cc1COc1ccc(F)cc1 613881 BUHOGTSVNZPRAC-UHFFFAOYSA-N 274.291 3.616 0 50 CHAA CCCc1cc(NC(=O)c2csc(C)c2CC)n(C)n1 2325840875 VGZBVHIRAOBZMM-UHFFFAOYSA-N 291.420 3.557 0 50 CHAA c1cc(-c2ccc(Cn3ccnc3)cc2)c2nnsc2c1 2325854871 ZQSYQRVWKYTNOA-UHFFFAOYSA-N 292.367 3.603 0 50 CHAA COc1cc(NC(=O)CC(C)(C)C)c(OC)cc1Cl 30835 XTQOSQHTJUSSKU-UHFFFAOYSA-N 285.771 3.732 0 50 CHAA CCOc1ccccc1NC(=O)c1ccc(Cl)cc1 121358 IOWQJZGPJKPRCY-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA O=C(Nc1ccc(Br)cc1)c1ccc(F)cc1 136104 QRKJOEDGVGFSHE-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CC(C)c1nnc(NC(=O)C[C@H](C)c2ccccc2)s1 298950 WBTGEAWVSDZWFU-NSHDSACASA-N 289.404 3.794 0 50 CHAA COc1ccccc1CNC(=O)c1ccc2ccccc2c1 299512 PNIOSTDFCXULRM-UHFFFAOYSA-N 291.350 3.778 0 50 CHAA Cc1ccc(C)c(NC(=O)COc2cc(C)ccc2C)c1 316637 PSRNTNBMOVDKPN-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA COc1ccc(SCc2ccccc2C(=O)O)cc1 389159 HIZQVLVIALFQRW-UHFFFAOYSA-N 274.341 3.686 0 50 CHAA COc1cccc([C@@H]2CC(=O)Nc3cc4c(cc32)CCC4)c1 614730 RGWMQRIVRVMZGT-INIZCTEOSA-N 293.366 3.658 0 50 CHAA Cc1cccc(OCCCCCn2ccnc2)c1C 2496743 SDMLOLGNMTTYQK-UHFFFAOYSA-N 258.365 3.749 0 50 CHAA CCCOc1cccc(NC(=O)c2occc2C)c1 3002986 FZVLOKWSENMMSY-UHFFFAOYSA-N 259.305 3.629 0 50 CHAA CCOc1ccc(C(=O)NCCCCc2ccccc2)cc1 4019519 JEAKELXOSGZBAD-UHFFFAOYSA-N 297.398 3.838 0 50 CHAA O=C(CSc1ccccc1)NC1CCCCCC1 4616757 OERILUXYVNYSEL-UHFFFAOYSA-N 263.406 3.618 0 50 CHAA Cc1ccc(-n2nc(C)c(-c3ccccc3)c2N)cc1 4838796 RWGFAGCLROSFKA-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA O=C(Cc1ccccc1Cl)NC1CCCCCC1 13325915 UEBKEEMCRWGQSQ-UHFFFAOYSA-N 265.784 3.722 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)cc1 13327778 WVUHZYGFAYCBHP-CQSZACIVSA-N 297.398 3.678 0 50 CHAA CCCCc1c(C)[nH]c2c(-c3ccccc3)c(C)nn2c1=O 18240681 YEQZVCDLHXUAJO-UHFFFAOYSA-N 295.386 3.649 0 50 CHAA C[C@H]1CN(CCCCOc2ccc(Cl)cc2)C[C@H](C)O1 20118089 LXEXTDQLQRFWCC-KBPBESRZSA-N 297.826 3.608 0 50 CHAA O=Cc1ccccc1-c1ccc(C(=O)O)c(Cl)c1 65349702 RFBKSOMVEFJZES-UHFFFAOYSA-N 260.676 3.518 0 50 CHAA c1ccc([C@@H]2CCCN(Cc3cscn3)CC2)cc1 66898354 KSNUYCYEYDMRIR-OAHLLOKOSA-N 272.417 3.913 0 50 CHAA C[C@H](c1cccc(-c2nccn2Cc2ccoc2)c1)N(C)C 67804457 JWWNUKHQIDSZMC-CQSZACIVSA-N 295.386 3.814 0 50 CHAA COCCC[C@H]1CCCN(c2ccc3ccccc3n2)C1 77379262 LEUQGJYGAUFSJZ-OAHLLOKOSA-N 284.403 3.878 0 50 CHAA Cc1csc(N2CCC[C@H](C(=O)c3ccccc3)C2)n1 77471029 FRNLPPRMCBUIBH-AWEZNQCLSA-N 286.400 3.551 0 50 CHAA COc1cccc([C@@H]2CCCCN2C(=O)c2ccoc2)c1 77554109 FALRUCPUIGLEHA-INIZCTEOSA-N 285.343 3.656 0 50 CHAA COC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl 97756831 LKAGUGOHMQKACW-GORDUTHDSA-N 264.630 3.545 0 50 CHAA C[C@H]1CCC[C@H]1CC(=O)Nc1ccc2[nH]ccc2c1 187506281 SVVBRFLZVDXDQZ-RYUDHWBXSA-N 256.349 3.933 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1Cl 239338725 LBUYRZORRZAVGX-FQOPFDEGSA-N 275.779 3.879 0 50 CHAA Cc1sccc1/C=C/c1ncc(C(=O)O)c(C(C)C)n1 296100521 ZXTWSEKNUMPMAK-SNAWJCMRSA-N 288.372 3.839 0 50 CHAA Cc1cccc(C(=O)N[C@@H](CC(C)(C)C)c2cccnc2)n1 670464649 FDXFNRBZSBTOIA-INIZCTEOSA-N 297.402 3.692 0 50 CHAA CC(C)(C)Cc1ccccc1-c1nc(-c2cccnn2)no1 904156619 AQPIUOBIVJEEIO-UHFFFAOYSA-N 294.358 3.782 0 50 CHAA Cc1cc2cc(NC(=O)[C@@H](C)CN(C)C(C)C)ccc2o1 952873100 UIULUBONNSBFSO-LBPRGKRZSA-N 288.391 3.656 0 50 CHAA Fc1ccnc(NC[C@]23CCCC[C@H]2C3)c1Cl 2325826504 CTCIPNJCLJPPHR-TVQRCGJNSA-N 254.736 3.866 0 50 CHAA O=C(c1ccccc1)c1ccc(N2CCCCC2)cc1 28986 CSDZERXKCULLKS-UHFFFAOYSA-N 265.356 3.908 0 50 CHAA Nc1ccccc1C(=O)Nc1c(Cl)cccc1Cl 31323 ITDXJSCAPUHVRT-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA CCOc1ccc(NC(=O)COc2cccc(C)c2C)cc1 122204 KMTNZWFXWDNMTF-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA O=C(CCN1CC[C@@H](c2ccccc2)C1)c1cccs1 177673 PNZHYJLPSXGIOW-OAHLLOKOSA-N 285.412 3.810 0 50 CHAA aggregator CSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O 186854 CNFPVUWCMYNBEJ-UHFFFAOYSA-N 290.413 3.835 0 50 CHAA O=C(Nc1cccc2c1CCCC2)c1ccccc1O 268381 ZJGFUVXRYPHSOB-UHFFFAOYSA-N 267.328 3.523 0 50 CHAA COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC 362940 ZCGMPFHAZJNEOX-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA biogenic C[C@@H]1CCCN(CC(=O)Nc2cccc3ccccc23)C1 411569 HTDXYODRGKMOEA-CQSZACIVSA-N 282.387 3.510 0 50 CHAA CCC(=O)Nc1ccc(C)c(NC(=O)c2ccccc2)c1 444626 XIPJNSPPNOZSKG-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA Cc1cccc(NC(=O)C(Cl)(Cl)Cl)c1C 469055 CDWPDPGACXMWTI-UHFFFAOYSA-N 266.555 3.612 0 50 CHAA O=C(CC1CCCCC1)NCc1ccc(Cl)cc1 859374 WLKJGOLIAWLPPE-UHFFFAOYSA-N 265.784 3.927 0 50 CHAA O=C(CSc1ccccc1)N1CCCc2ccccc21 2772445 MROKVWIEMREAJC-UHFFFAOYSA-N 283.396 3.758 0 50 CHAA CCOc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1 4949532 BWIGYEGTKRHKRH-UHFFFAOYSA-N 299.414 3.784 0 50 CHAA Fc1cc(F)c(Br)c(Br)c1F 65356452 XVQHPMNELKKLTH-UHFFFAOYSA-N 289.876 3.629 0 50 CHAA CC[C@@H](C)N(C(=O)c1ccc(Cl)cn1)[C@H](C)CC 119563321 OALWDINTPMWGQN-GHMZBOCLSA-N 268.788 3.774 0 50 CHAA Nc1cc(OCc2ccc(F)cc2)c(Cl)cc1F 170107 CSGZATUSAFETSN-UHFFFAOYSA-N 269.678 3.779 0 50 CHAA Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1 4828610 NIDAQOVXERMPRS-ZHACJKMWSA-N 264.284 3.613 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)on2)cc1 32779527 ZSXPXGYDSGPNDQ-HNNXBMFYSA-N 285.347 3.660 0 50 CHAA CCc1ccsc1C(=O)NC(C)(C)c1c(C)noc1C 286522193 UJZBLEPMNPDEID-UHFFFAOYSA-N 292.404 3.580 0 50 CHAA CC1(C)CN(c2noc(C3CC3)n2)C[C@@H]1c1ccccc1 426533981 FKXIMZPINAXEKD-CQSZACIVSA-N 283.375 3.577 0 50 CHAA CC(C)c1nccn1[C@H](C)C(=O)NCCC1=CCCCC1 91625238 SEIZWLXTLLLTMU-CQSZACIVSA-N 289.423 3.574 0 50 CHAA CN(c1ccc2cnc(Cl)cc2c1)[C@H]1CC[C@H](O)CC1 865712829 IGDKXJGWPMGNLF-CTYIDZIISA-N 290.794 3.628 0 50 CHAA CCCCC1CCC(C(=O)NC[C@H]2CC23CC3)CC1 1875332634 BVSGGGONMILUOL-YMAMQOFZSA-N 263.425 3.899 0 50 CHAA C[C@H](c1ccncc1)N(C)Cc1ccc2cccc(F)c2n1 952974831 NNEHYZDSTHSTSB-CYBMUJFWSA-N 295.361 3.962 0 50 CHAA c1cc2cc(OCc3cc(C4CC4)no3)ccc2[nH]1 663999982 NOYPWPZBUNQKGG-UHFFFAOYSA-N 254.289 3.612 0 50 CHAA COc1ccccc1[C@H](C)N(C)Cc1n[nH]c(C)c1Cl 1506410803 XOTUHHVLYWKMJR-NSHDSACASA-N 293.798 3.573 0 50 CHAA Cc1ccc(NC2(C(=O)N3CC=CC3)CCCCC2)cc1 1506397443 RRGZKWFDYSEUEF-UHFFFAOYSA-N 284.403 3.508 0 50 CHAA CNCCOc1ccc(C(C)(C)c2ccccc2)cc1 5013544 UMBKEBNYVBBSLG-UHFFFAOYSA-N 269.388 3.611 0 50 CHAA CCCNC(=O)c1cccc(-c2ccc(O)cc2CC)c1 1772812411 IKDLOFFWNCJKEW-UHFFFAOYSA-N 283.371 3.761 0 50 CHAA O=C(N[C@@H]1C[C@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2 5068905 MZUGTGNKIFGRQO-SNXNFCLHSA-N 295.426 3.875 0 50 CHAA CC(C)Oc1ccc(CN[C@H]2COc3ccccc3C2)cc1 12437480 QMWCFDFPTGVASU-QGZVFWFLSA-N 297.398 3.567 0 50 CHAA Cc1ccc([C@@H]2CCCN2Cc2ccc(Cl)nc2)o1 265328589 FZUVRXKCUMHEMZ-ZDUSSCGKSA-N 276.767 3.974 0 50 CHAA CC(C)c1ncc(CNc2ccc(F)c(C(=O)O)c2)s1 417583197 WHMHKDYENNHCDK-UHFFFAOYSA-N 294.351 3.716 0 50 CHAA CC(C)CNC(=O)c1ccccc1Oc1ccccc1 445438 DDNQGJHOAFVENP-UHFFFAOYSA-N 269.344 3.865 0 50 CHAA Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)c(C)n1 119225355 AXRIGSGSQBUGEA-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA Nc1ccc2[nH]c(-c3ccc(Br)cc3)nc2c1 266054 PARXWVITUBCUEZ-UHFFFAOYSA-N 288.148 3.575 0 50 CHAA O=C(Nc1cccc2ccccc12)N1CC=CCC1 301359 DNVJXIFJZBUYNV-UHFFFAOYSA-N 252.317 3.634 0 50 CHAA CCc1cccc(CC)c1NC(=O)NCCc1ccccn1 401897 KMVXTVYUGHFZSX-UHFFFAOYSA-N 297.402 3.571 0 50 CHAA O=C(Nc1ccc(Br)cc1F)C1CCCC1 476581 HQTSJBZYDBSZBM-UHFFFAOYSA-N 286.144 3.717 0 50 CHAA c1ccc2c(c1)CC[C@@H](NCCc1c[nH]c3ccccc13)C2 2498868 DPDTXZNDKKOIDJ-GOSISDBHSA-N 290.410 3.858 0 50 CHAA Cc1ccc2c(CC(=O)N3CCc4ccccc43)coc2c1 2618672 BXOLEALNVMAQOZ-UHFFFAOYSA-N 291.350 3.873 0 50 CHAA CC[C@H](C)c1ccccc1NC(=O)c1cnn(CC)c1 2762455 GQGQWWGSFBOSRX-LBPRGKRZSA-N 271.364 3.669 0 50 CHAA O=C(NC1CCCCC1)c1cccc(Br)c1 3152147 VRUMXGVWUFXLAH-UHFFFAOYSA-N 282.181 3.512 0 50 CHAA in-vitro O=C1c2ccccc2OC[C@]12C[C@H]2c1ccccc1F 4060874 CYKIHQSGMPJTDU-GUYCJALGSA-N 268.287 3.575 0 50 CHAA CC(=O)c1ccc(NC(=O)CCc2cccs2)cc1 4540246 CWEBQYFASYHABG-UHFFFAOYSA-N 273.357 3.522 0 50 CHAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCCC1 4750251 XDLPYLBXDSGFIS-CQSZACIVSA-N 281.783 3.510 0 50 CHAA O=C(NCC12CC3CC(CC(C3)C1)C2)NC1CCCCC1 4865491 IQNYATQBTMONFF-UHFFFAOYSA-N 290.451 3.835 0 50 CHAA CC1(C)CO[P@](=O)(O)O[C@@H]1c1ccccc1Cl 4977441 ZPSPULCZMWMHCY-SNVBAGLBSA-N 276.656 3.555 0 50 CHAA Cc1ccc(C)c(NC(=O)NCc2cccs2)c1 6741195 UTDBMOWHERTMQB-UHFFFAOYSA-N 260.362 3.687 0 50 CHAA CCOc1c(Cl)cc(Cl)cc1CNC(C)C 10436185 PUOGUYVXXZKTFV-UHFFFAOYSA-N 262.180 3.890 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccc(F)cc2)c(C)c1 13328783 NGNCHJVZINZYPS-ZDUSSCGKSA-N 271.335 3.934 0 50 CHAA CC[C@H](CN1CCN(C(C)C)[C@@H](C)C1)c1ccccc1 20406414 IXGWCVFXOJNZBA-DLBZAZTESA-N 274.452 3.595 0 50 CHAA C/C=C(\C)c1c(-c2ccccc2)ncn1[C@H]1CCCNC1 65396832 GWSKBECKVIAKOT-TYMUOXQOSA-N 281.403 3.898 0 50 CHAA CC(C)Cc1ccc(CN2CCC[C@H](N(C)C)CC2)s1 72151130 XUSJBBWZBKXRTN-HNNXBMFYSA-N 294.508 3.863 0 50 CHAA CC(C)Cc1ccc(CNCc2cccc(CO)c2)cc1 88715451 OTBASRDHQCEDSK-UHFFFAOYSA-N 283.415 3.667 0 50 CHAA CCCCC[C@@H](C(=O)c1ccc(OC)cc1)N1CCCC1 96032893 HYDJQOYJALXHLU-KRWDZBQOSA-N 289.419 3.923 0 50 CHAA in-vitro COC(=O)c1cc(Br)c2ccccc2c1C 113376763 HPSGYXGKKXPZNY-UHFFFAOYSA-N 279.133 3.697 0 50 CHAA in-vitro Cc1ccccc1[C@H](C)NC1CCN(c2ccccn2)CC1 121363908 BYABNNBBFHATSH-INIZCTEOSA-N 295.430 3.710 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)N[C@H]1CCCC[C@H]1C 239367380 AIKXPJVPZKTPHM-INMHGKMJSA-N 288.435 3.886 0 50 CHAA CC(=O)c1ccc(OCc2cc(C(C)(C)C)on2)cc1 242100110 WEJNTXDMDRDMAK-UHFFFAOYSA-N 273.332 3.754 0 50 CHAA COc1ccc(N2Cc3ccccc3C2=O)cc1Cl 252497486 QJDXYMUZKSXUKY-UHFFFAOYSA-N 273.719 3.509 0 50 CHAA Cc1ccc2ncc(CN(C)[C@@H](C)C3CC3)cc2c1 556811896 PCUYVCAJPIGPIH-ZDUSSCGKSA-N 254.377 3.774 0 50 CHAA C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccccc2)[nH]1 575626227 YPLVKXLJRFHMNP-NSHDSACASA-N 287.363 3.662 0 50 CHAA CCC1(CC)CCCN(C(=O)c2ccc(C)nc2C)C1 618671440 JARMDNQUPUSXIY-UHFFFAOYSA-N 274.408 3.741 0 50 CHAA Cc1ccc2c(C)cc(NCC[C@@H](C)N(C)C)nc2c1C 1529171990 BQRIXCWPLSLMJP-CQSZACIVSA-N 285.435 3.912 0 50 CHAA C[C@H](c1nccs1)S(=O)(=O)CC1(C)CCCCC1 1615553179 UULGYMPNRSWRFW-LLVKDONJSA-N 287.450 3.589 0 50 CHAA Cc1nn2ccccc2c1-c1ccc2cnccc2c1 2325854984 CCPYAKTYKNQXOC-UHFFFAOYSA-N 259.312 3.858 0 50 CHAA Oc1ccc(Cl)cc1-c1cnc2ccccc2n1 230027 QWIZEQHQPDGODE-UHFFFAOYSA-N 256.692 3.656 0 50 CHAA CCOc1ccccc1NC(=O)c1ccc(Cl)c(N)c1 365595 SYFRGDSVFYUJFE-UHFFFAOYSA-N 290.750 3.573 0 50 CHAA CCC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 390439 LWFBHYQWPDRVCR-UHFFFAOYSA-N 268.316 3.923 0 50 CHAA COc1ccc(Cl)cc1-c1nc2ccccc2c(=O)o1 1510047 LRIKHUDKTRYHIN-UHFFFAOYSA-N 287.702 3.517 0 50 CHAA Cc1cccc(OCCCC(=O)Nc2ccccc2F)c1 1775860 ZYQQFZGFZZJVGA-UHFFFAOYSA-N 287.334 3.932 0 50 CHAA CCOc1ccc(C(=O)c2ccccc2)c(OCC)c1 2509923 HHUPOXQKDQXOSO-UHFFFAOYSA-N 270.328 3.715 0 50 CHAA CCN(CC)CCCNc1cccc2ccccc12 2516008 ZREHLHBTUAUWAB-UHFFFAOYSA-N 256.393 3.984 0 50 CHAA Cc1ccc2nc(-c3cccc(O)c3)cc(C(=O)O)c2c1 2521444 GSROLMPDPXBJPI-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA in-vitro Cc1ccc(C2=NN[C@@H](c3ccc(F)cc3)S2)cc1 2987396 QQCAETURUKRIBN-OAHLLOKOSA-N 272.348 3.831 0 50 CHAA COc1ccc(C(=O)c2cccc(Cl)c2)cc1F 4242502 XGOOUTNTLVAOCO-UHFFFAOYSA-N 264.683 3.719 0 50 CHAA O=C(Nc1ccc(F)cc1)c1sccc1Cl 4542612 JZZSGPQPIIWYDQ-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 6110514 BKFIBMYNIKHYPV-UHFFFAOYSA-N 291.398 3.680 0 50 CHAA COc1cccc(NC(=O)Nc2ccc(OC)cc2C)c1 6730997 AIEZQKPHZTXOBI-UHFFFAOYSA-N 286.331 3.656 0 50 CHAA CC(C)CCCN1CC[C@@H](NC2CCCCC2)CCC1=O 12218278 LFIGHUNRYNUIHJ-KRWDZBQOSA-N 294.483 3.726 0 50 CHAA Clc1ccc(-c2ccc(Br)nc2)cn1 12359393 VHZRDSCPWVOYIE-UHFFFAOYSA-N 269.529 3.560 0 50 CHAA in-vitro CCOc1ccccc1C(=O)Nc1cc(C(C)(C)C)on1 16604896 HZTKUWCPDUHINL-UHFFFAOYSA-N 288.347 3.623 0 50 CHAA COc1cccc(C(=O)Oc2ccccc2Cl)c1 22340986 WWVXQWHJNRHRHI-UHFFFAOYSA-N 262.692 3.568 0 50 CHAA C[C@@H](c1ccc(-c2ccsc2)cc1)N1CCOCC1 32553298 JUKFBTKSPQGVBH-ZDUSSCGKSA-N 273.401 3.808 0 50 CHAA Nc1cc(C(F)(F)F)c(Br)cc1Cl 34225805 LPTLQQLBRJFBIN-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA in-vitro O=C(c1ccoc1)N1CCCC[C@@H]1c1ccc(F)cc1 77564501 KQCHXUMBIBAHQW-OAHLLOKOSA-N 273.307 3.786 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2nc(C)c[nH]2)C1 91966008 RQPIOCUGKMKFBF-QGZVFWFLSA-N 289.423 3.593 0 50 CHAA CC(C)(OCc1ccccc1)C(=O)OCc1ccccc1 114747277 PKBXXTDJYMWGAW-UHFFFAOYSA-N 284.355 3.725 0 50 CHAA Cc1ccc2c(c1)[C@H](NC(=O)c1scnc1C)CCC2 179476599 UPCLMAUXHWOFIC-CQSZACIVSA-N 286.400 3.567 0 50 CHAA O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc(C2CC2)on1 241846660 SMQITXNPKYOHAY-GJZGRUSLSA-N 296.370 3.618 0 50 CHAA CCc1nccn1CC(=O)c1cccc(Cl)c1Cl 253393300 ZOVNKZZWLRAQHB-UHFFFAOYSA-N 283.158 3.635 0 50 CHAA COc1c(Cl)cc(Br)cc1OC(C)C 261493784 JDEHHZWFAILHDL-UHFFFAOYSA-N 279.561 3.898 0 50 CHAA CC(=O)c1cc(F)cc(Br)c1Br 263625326 YTLBTYOYHABNHX-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA Cc1cc(C)c2cc(CN3CC[C@H](OC(F)F)C3)[nH]c2c1 606446015 PUXMEKVZEUYRGI-ZDUSSCGKSA-N 294.345 3.598 0 50 CHAA COc1cccc(C(=O)N2CC[C@H](c3ccccc3)C2)c1C 667576666 RXIOXJMVXSQQFM-INIZCTEOSA-N 295.382 3.633 0 50 CHAA COc1ccc2c(N[C@H]3CCC[C@@H](N(C)C)C3)ccnc2c1 765517567 QDYYKQCGXBKCSI-UONOGXRCSA-N 299.418 3.528 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3c(C)cccc3C)C[C@@H]21 1704298328 JBLCAFOIDJOGKU-NZSAHSFTSA-N 287.447 3.676 0 50 CHAA C=CC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1 1875374852 HIIUJDGATABTTN-UHFFFAOYSA-N 268.316 3.563 0 50 CHAA CC[C@@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1 2325850402 XEILYZXKAPTRMF-CQSZACIVSA-N 274.751 3.867 0 50 CHAA COc1ccccc1NC(=O)c1ccccc1Cl 126130 SAIVJSRZVKHIIB-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCc1cccc(CC)c1N1C(=O)c2ccccc2C1=O 179881 SWUDAFKDZAPOTA-UHFFFAOYSA-N 279.339 3.612 0 50 CHAA O=C(NCCc1ccc(F)cc1)Nc1ccccc1Cl 472043 RKZIMRBKFFTART-UHFFFAOYSA-N 292.741 3.843 0 50 CHAA c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1 518541 TWZCZLLZJDKWFN-UHFFFAOYSA-N 262.356 3.726 0 50 CHAA biogenic O=C(O)Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1 1257541 YVYDJMPAMHYFPY-UHFFFAOYSA-N 280.245 4.000 0 50 CHAA CN(CC(=O)Nc1ccccc1Cl)C1CCCCC1 3278410 QDPUSCWLCUYLJQ-UHFFFAOYSA-N 280.799 3.543 0 50 CHAA Cc1cccc(O[C@@H](C)c2nc(-c3cccnc3)no2)c1 4433146 XZVHKLKUTUVZRS-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA CC[C@@H](C)n1nc(NC(C)=O)c2cc3cc(C)ccc3nc21 4502255 GJIAGBRYKGZJTJ-LLVKDONJSA-N 296.374 3.822 0 50 CHAA Cc1cccc(-c2nn3c(-c4ccoc4C)nnc3s2)c1 4938870 QURPIAZLNQBNCR-UHFFFAOYSA-N 296.355 3.730 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)NCc2ccccc2C)c(C)c1 8040888 POYDMYLVMCBGKU-INIZCTEOSA-N 297.398 3.696 0 50 CHAA C[C@H](N[C@@H](C)c1ccccc1Br)c1ncc[nH]1 138905988 OHEZFJCKQZNLSX-UWVGGRQHSA-N 294.196 3.584 0 50 CHAA CCOC(=O)[C@H](C)Oc1ccc(C(C)(C)CC)cc1 2534316 JZXVHBFBHOLGQT-LBPRGKRZSA-N 264.365 3.705 0 50 CHAA CC[C@@H](C(=O)Nc1nc(C)c(C)s1)c1ccccc1 2752389 YXNKPMQBSYSJPF-CYBMUJFWSA-N 274.389 3.892 0 50 CHAA O=C(Nc1ccc(OC(F)F)cc1)c1ccc(Cl)nc1 6329259 WILUHHUXPLCCPF-UHFFFAOYSA-N 298.676 3.589 0 50 CHAA COc1ccc(Sc2ccccc2C=O)cc1OC 40450084 PXMMCWKYXSSKQT-UHFFFAOYSA-N 274.341 3.668 0 50 CHAA O=C1c2ccccc2[C@@]2(Br)[C@H]3CC[C@@H](C3)[C@H]12 230111843 DTGPQHLJVNVICK-DIUUZDHRSA-N 277.161 3.519 0 50 CHAA CNc1cc(C)nc(-c2cccc(C(F)(F)F)c2F)n1 97785083 OENLLQIJAJUYSK-UHFFFAOYSA-N 285.244 3.652 0 50 CHAA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@@H]3[C@@H]45 247868282 BYMOLZMTZMIORZ-REJZFZPMSA-N 292.378 3.727 0 50 CHAA C[C@@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 254814389 CJPFOFKWQJELAW-CCSBKXPASA-N 292.463 3.751 0 50 CHAA Fc1cc(Cl)c(Cl)c(I)c1 263625371 ZHGHVFMJTPWBCZ-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA CCCN1CCC(N[C@@H]2CCCc3ccccc32)CC1 279828 SCPUJCPRKAHUIL-GOSISDBHSA-N 272.436 3.528 0 50 CHAA CCCC[C@@H]1CN(c2ccnc(C)c2)C[C@H](C(C)C)O1 1875248634 CMWHFOBAQAJXQF-IAGOWNOFSA-N 276.424 3.810 0 50 CHAA CSc1nc(OCC(C)C)c2c3c(sc2n1)CCC3 5069379 FOPOMYHDAZDIPA-UHFFFAOYSA-N 294.445 3.937 0 50 CHAA Cc1cccc(OCCCCCCn2ccnc2)c1 5285977 YTJYIARGHHMZHJ-UHFFFAOYSA-N 258.365 3.831 0 50 CHAA CNC(=O)C[C@H](c1ccccc1)c1ccc(Cl)cc1 12385718 WKICJQJBKDLCJP-OAHLLOKOSA-N 273.763 3.608 0 50 CHAA COc1ccc(Cl)cc1C(=O)N1[C@@H](C)CCC[C@H]1C 12406466 OCRTWQLBZOORHF-PHIMTYICSA-N 281.783 3.752 0 50 CHAA CCCCNCCOCCOc1c(C)cc(C)cc1Cl 15659034 NHWVXGAOIAMCIC-UHFFFAOYSA-N 299.842 3.742 0 50 CHAA CC1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 16602268 QPJJDZWRHQEBHM-UHFFFAOYSA-N 271.282 3.578 0 50 CHAA CCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)s1 16604499 GAFXDXNFWPTCBJ-UHFFFAOYSA-N 278.377 3.848 0 50 CHAA Fc1cccc(C(F)(F)F)c1N1CCC(F)(F)C1 169725625 KGTKFNJEXGAKKS-UHFFFAOYSA-N 269.188 3.690 0 50 CHAA OC1=NC(=S)S/C1=C/c1ccc(OC(F)F)cc1 2240226 AYWRWQXDWXANHC-VMPITWQZSA-N 287.312 3.617 0 50 CHAA C=CC(=O)Nc1ccc(-c2csc(C(F)(F)F)n2)cc1 1262556383 KYSSEGMJJRADQW-UHFFFAOYSA-N 298.289 3.953 0 50 CHAA CC(C)c1nccn1Cc1cc(C(F)(F)F)sn1 1875291874 OIABNVLQKLXSMU-UHFFFAOYSA-N 275.299 3.530 0 50 CHAA COC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1C 373909 XKZYPWRJQRZKNL-UHFFFAOYSA-N 295.260 3.862 0 50 CHAA CC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 64796 UWNHDKUEVXIFAL-UHFFFAOYSA-N 274.703 3.762 0 50 CHAA O=C(Nc1cccc(Cl)c1)NC1Cc2ccccc2C1 171390 SUOOKAQJWBPRSM-UHFFFAOYSA-N 286.762 3.629 0 50 CHAA Cc1cc(=O)oc2cc(Nc3ccccc3)ccc12 313030 OCAIEUHJBCIECP-UHFFFAOYSA-N 251.285 3.845 0 50 CHAA CCN(C(=O)C(Cl)(Cl)Cl)c1ccccc1C 443907 CCJYRXWKAIQMPZ-UHFFFAOYSA-N 280.582 3.718 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 616849 LXAKUKXOFYEORB-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CCCCC1CCC(C(=O)Nc2nnc(C)s2)CC1 2866575 XJWBVMDBYBJDNQ-UHFFFAOYSA-N 281.425 3.782 0 50 CHAA CCCCn1c(C)c(C(C)=O)c2cc(OC)ccc21 2912858 WLTIADNGZPNUBP-UHFFFAOYSA-N 259.349 3.961 0 50 CHAA Cc1ccccc1OCCOC(=O)Nc1ccccc1 2983287 LKZPRLWKVXEMGT-UHFFFAOYSA-N 271.316 3.623 0 50 CHAA O=C(O)C1(Nc2ccc(Cl)cc2)CCCCC1 4253326 SKCWLQLTAYBHQB-UHFFFAOYSA-N 253.729 3.539 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1c(C)coc1C 4838184 HKACFLMXHZFJIN-CYBMUJFWSA-N 288.372 3.656 0 50 CHAA Sc1nnc(C2(c3ccccc3)CCCC2)s1 6557592 LPGDOPDKWCPDGA-UHFFFAOYSA-N 262.403 3.687 0 50 CHAA CCOc1ccccc1NC(=O)Nc1ccc(F)cc1 6731840 YVKJXWAOAABWPY-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA CC(C)(C)c1ccc(CCC(=O)NCc2cccnc2)cc1 10315359 HMGFWBNMUCPEKI-UHFFFAOYSA-N 296.414 3.628 0 50 CHAA C[C@H]1CCC[C@@H](C)CN1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 225386707 HNKLYJHMPJWWDI-YXMSTPNBSA-N 263.425 3.850 0 50 CHAA CC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1 113627748 KZGROEDUAFPSGN-UHFFFAOYSA-N 286.308 3.753 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@H]1c1ccsc1 34625237 DZOKOTBLPQRNGP-NSHDSACASA-N 253.367 3.820 0 50 CHAA CCO[C@@H]1C[C@@H](N[C@H](c2nccs2)C2CC2)C12CCC2 230223174 PGEDMXQKTUGDRT-MCIONIFRSA-N 292.448 3.532 0 50 CHAA c1ccc(-c2nnc(-c3ccccc3)n2-n2cccc2)cc1 4050555 ZMLJPUUHAZMFQG-UHFFFAOYSA-N 286.338 3.725 0 50 CHAA O=C(Nc1ccccc1)Nc1ccccc1-n1ccnc1 4025629 PEAJMWRJVVMYPG-UHFFFAOYSA-N 278.315 3.516 0 50 CHAA CN(C)CC[C@H](c1ccccc1)n1ccnc1-c1ccco1 77304007 IWSMCSFQJUGWDI-MRXNPFEDSA-N 295.386 3.684 0 50 CHAA Cc1csc(N2CCC[C@@H](C(=O)c3ccccc3)C2)n1 77471030 FRNLPPRMCBUIBH-CQSZACIVSA-N 286.400 3.551 0 50 CHAA Oc1nccc2cc(-c3cc(F)cc(F)c3)ccc12 426504634 RLBUAHYQYGTSBH-UHFFFAOYSA-N 257.239 3.886 0 50 CHAA Cc1ccc(C)c2c(C)c(-c3nc([C@@H]4CCOC4)no3)[nH]c12 96160888 SOIAQMNVXMJVBW-GFCCVEGCSA-N 297.358 3.647 0 50 CHAA Cc1cc(C[C@H]2COc3ccccc3C2)nc(C(C)C)n1 91445086 SPIXINSZFJHFEF-AWEZNQCLSA-N 282.387 3.702 0 50 CHAA CC1=CCN(C(=O)Nc2ccc(OC(F)F)cc2C)CC1 97506120 YDTVPHWJGAVNPM-UHFFFAOYSA-N 296.317 3.780 0 50 CHAA CCCc1nc(CN[C@H](CCO)C2CCCCC2)cs1 183704735 PKCBVFPZTRYYDO-OAHLLOKOSA-N 296.480 3.517 0 50 CHAA CCc1cccc(C(=O)N2CCC[C@@]2(C)CC(C)C)c1O 622638358 WNOOQDVQTPLGHY-SFHVURJKSA-N 289.419 3.995 0 50 CHAA COC[C@@H]1CCC[C@@H]1NC(=O)Nc1cccc2ccccc12 1073391720 UVNMRISDUONBPG-HOCLYGCPSA-N 298.386 3.776 0 50 CHAA CCOC(=O)c1csc(-c2cc(C)cc(C)c2)n1 44136776 QXJHMEJCXWUZSD-UHFFFAOYSA-N 261.346 3.604 0 50 CHAA in-vitro C[C@H]1CCCC[C@H]1CNc1ccc(C(=O)N(C)C)cc1 170619361 KWMICYCAUFDXQZ-ZFWWWQNUSA-N 274.408 3.627 0 50 CHAA C[C@@H](NCc1ccc(CO)cc1)c1ccc(F)c(Cl)c1 226560346 OZHYFDOAVRFVAF-LLVKDONJSA-N 293.769 3.822 0 50 CHAA C/C(=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1 399921 RRPFDZMTAFNANO-WYMLVPIESA-N 272.369 3.830 0 50 CHAA COc1ccc([C@@H](N)c2ccc(Br)cc2)cc1 12650683 GSXAISCLDOQZOQ-AWEZNQCLSA-N 292.176 3.506 0 50 CHAA CCn1c([C@@H](C)NC(=O)c2cccs2)nc2ccccc21 13031047 CEEUUEFVRHLYGP-LLVKDONJSA-N 299.399 3.609 0 50 CHAA Cc1cccc([C@@H]2CCN(C(=O)N3CCCC4(CC4)C3)C2)c1 1875343374 ZHCVIOPLAARVCU-QGZVFWFLSA-N 298.430 3.780 0 50 CHAA c1cc2ccc(-c3noc([C@H]4C[C@@H]5CC[C@H](C4)O5)n3)cc2[nH]1 2325788862 MYDLEBVESULXMR-ZSOGYDGISA-N 295.342 3.643 0 50 CHAA CC(C)c1ccc(-c2cc(F)cc3c2C(=O)NC3)c(F)c1 2325899055 LJUOGFFOOYLBMC-UHFFFAOYSA-N 287.309 3.999 0 50 CHAA Fc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1 183859 AHYWCLBRUNGTBG-QGZVFWFLSA-N 270.351 3.948 0 50 CHAA CCc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1 309453 JWFQDGVIZOEDNA-UHFFFAOYSA-N 298.411 3.684 0 50 CHAA COc1ccc(NC(=O)Nc2c(C)cccc2C)cc1 398004 IULUDOHWFROSLA-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA CCCOc1ccc2c(C)c(CCC)c(=O)oc2c1 1893439 MSXNDLCBEFXEPY-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA biogenic Cc1ccc(O[C@H](C)C(=O)NC2CCCCCC2)cc1 3428176 GJSMCHHIODCPGP-CQSZACIVSA-N 275.392 3.601 0 50 CHAA Cc1ccccc1CNC(=O)c1ccccc1Cl 4701904 CPUXXWYCZUADAA-UHFFFAOYSA-N 259.736 3.578 0 50 CHAA CCc1cc(C(=O)N[C@H](C)c2cccc(OC)c2)cs1 6726934 PGWSZDCHTVRFPL-LLVKDONJSA-N 289.400 3.810 0 50 CHAA CCc1ccccc1NC(=O)c1cccc(C)c1OC 9141441 RJEGZKFKOHXQGN-UHFFFAOYSA-N 269.344 3.818 0 50 CHAA Fc1cccc2ncnc(NCc3noc4ccccc34)c12 225812044 OECYHLALUUOSNC-UHFFFAOYSA-N 294.289 3.522 0 50 CHAA O=C(O)c1ccc(-c2cccc(Br)c2)cc1 20391245 YZCQIXZSVVFEJE-UHFFFAOYSA-N 277.117 3.814 0 50 CHAA Cc1cc(-c2nnc(S)n2-c2ccccc2C)cs1 6533986 JEPDSTZJDANDNU-UHFFFAOYSA-N 287.413 3.901 0 50 CHAA FC1(F)Oc2cc(Br)ccc2C1(F)F 238673855 PTZSUVQTFDVLNL-UHFFFAOYSA-N 271.007 3.526 0 50 CHAA C[C@@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1 210465645 BUUYHTPGJCUOIM-MRVPVSSYSA-N 266.753 3.539 0 50 CHAA Cc1nc(N[C@H](C)c2ccncc2)c2c(C)csc2n1 193370352 DHGQOANNYBDZCC-SNVBAGLBSA-N 284.388 3.876 0 50 CHAA CCOc1ccc(NC(=O)NC2CCCCC2)cc1 246720 PGFSDXXMXQHXEZ-UHFFFAOYSA-N 262.353 3.540 0 50 CHAA COc1ccc(CNc2cc(C)ccc2C)c(OC)c1 263037 UQCOOEPEBSXJDB-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA CN(C)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 475167 NCCBXTCLJKHNEV-LFYBBSHMSA-N 284.334 3.544 0 50 CHAA C[C@H]1CCCCN1C(=O)c1cc2ccccc2cc1O 4855813 UWBIJOFDVTYYBS-LBPRGKRZSA-N 269.344 3.560 0 50 CHAA Cc1ncc(C(C)C)c(-c2ccc(F)c(C)c2O)n1 1772711423 YTESBSLQRFQOSU-UHFFFAOYSA-N 260.312 3.729 0 50 CHAA CCc1ccc(NC(=O)c2cc(F)ccc2F)cc1 16652329 NYVYGSALCOEJIG-UHFFFAOYSA-N 261.271 3.780 0 50 CHAA C[Si](C)(C)[Si](C(=O)O)([Si](C)(C)C)[Si](C)(C)C 169816596 MDACQQSIPWSGQM-UHFFFAOYSA-N 292.676 3.945 0 50 CHAA Cc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1 442703 ZWJLRSGOEDNXTE-UHFFFAOYSA-N 275.373 3.871 0 50 CHAA in-vitro Cc1cc(-c2noc(-c3ccc(F)cc3)n2)ccc1O 574871502 DVOUMTFQTXGCBP-UHFFFAOYSA-N 270.263 3.557 0 50 CHAA CC(C)c1ccc(NC(=O)N[C@@H](C)CC2(O)CCC2)cc1 1875288620 PDESNTKMJDSRLP-ZDUSSCGKSA-N 290.407 3.625 0 50 CHAA COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1 998 RPSOLZRELOLSFM-UHFFFAOYSA-N 294.398 3.508 0 50 CHAA in-man CCOc1ccc2c(=O)c(-c3ccccc3OC)coc2c1 101390 ZLDNPPFBCBFEAD-UHFFFAOYSA-N 296.322 3.867 0 50 CHAA biogenic O=C(Oc1ccc(Cl)cc1)c1ccc2nsnc2c1 204828 ZCKDYPGHJDWSJS-UHFFFAOYSA-N 290.731 3.564 0 50 CHAA CCOc1ccccc1C(=S)NCc1ccccc1 1443839 QGTLJISCHBRTDR-UHFFFAOYSA-N 271.385 3.551 0 50 CHAA CC(C)Cc1cc(C(=O)Nc2cccc(Cl)c2)no1 3909076 GTTYAFYPIWFURZ-UHFFFAOYSA-N 278.739 3.779 0 50 CHAA O=C(Nc1ccccc1Cl)[C@@H]1OCCc2ccccc21 4840112 UVDDESJGOPUISD-OAHLLOKOSA-N 287.746 3.593 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)COc2ccccc2)cc1C 6699106 TYYHLRGYNAMNMS-OAHLLOKOSA-N 283.371 3.560 0 50 CHAA COc1c(OC)c(OC)c2c(c1OC)[C@H]1C=C(C)[C@H]2CC1 101037147 QUBYQAXBMQWBNX-GHMZBOCLSA-N 290.359 3.642 0 50 CHAA O=C(O)c1cc(Br)cc(-c2ccccc2)c1O 27099199 HUQWWRUNBHYQLK-UHFFFAOYSA-N 293.116 3.520 0 50 CHAA in-vitro C[C@@H](c1ccon1)N(C)Cc1ccc2c(c1)CC(C)(C)O2 215766075 PALXGRPHTDTEDN-LBPRGKRZSA-N 286.375 3.581 0 50 CHAA C[C@@H]1CCCC[C@@H]1OCC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 240534574 GOQOGUJRLNXIPV-UUAJXVIYSA-N 293.451 3.761 0 50 CHAA COc1ccc2sc(C(=O)N3CCC[C@@H]3C)c(C)c2c1 173128226 QPUVZBZOZGBPGC-JTQLQIEISA-N 289.400 3.843 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccsc1 42938146 GVIJPLXAVKJBIN-UHFFFAOYSA-N 289.444 3.971 0 50 CHAA COC(=O)c1ccccc1-c1cc(F)cc(Cl)c1 97757175 YLFFJYITPMFAFF-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA C[C@H](Cc1ccsc1)NC(=O)c1ccc2ccn(C)c2c1 97813796 PQTUYEIBAVLJGQ-GFCCVEGCSA-N 298.411 3.601 0 50 CHAA O=C(Nc1ccccc1CN1CCCCC1)C1CC=CC1 952977674 YIHMFFRAZNMHDK-UHFFFAOYSA-N 284.403 3.577 0 50 CHAA Clc1ccc(O[C@@H]2CCN(C3CCCC3)C2)cc1 645238911 YSOUGJHFUTZRHM-OAHLLOKOSA-N 265.784 3.736 0 50 CHAA c1ccc(-c2ncc(CNC3CC4(CCC4)C3)cn2)cc1 652041478 DAXLCHQFOIOVSL-UHFFFAOYSA-N 279.387 3.566 0 50 CHAA COc1cccc(-c2noc(-c3coc(C4CCC4)n3)n2)c1 194902048 ALNQFTKSIZGPKJ-UHFFFAOYSA-N 297.314 3.668 0 50 CHAA Cc1occc1CNC(=O)N1CC2(CCCC2)[C@H]1C(C)C 655138646 YPTZVEIVBVRHOM-OAHLLOKOSA-N 290.407 3.698 0 50 CHAA CCc1nc2ccccc2n1CCOc1ccccc1 291644 SSGRTKNGAZQCBN-UHFFFAOYSA-N 266.344 3.678 0 50 CHAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1ccc(F)cc1)C2 101793421 DWICXINJNFRVIU-JDFRZJQESA-N 275.367 3.770 0 50 CHAA CC(C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C 5909459 PJKBOTOGHLJRGU-UHFFFAOYSA-N 295.251 3.641 0 50 CHAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCCC1 11554027 SPUNZUKLXQTKGM-UHFFFAOYSA-N 280.371 3.801 0 50 CHAA Fc1cccc([C@H]2CC[C@H](NC3C[C@@H]4CC[C@H](C3)O4)C2)c1 1875334226 FYCPCFWRRYJOQF-APXAPIIESA-N 289.394 3.761 0 50 CHAA COc1ccc(CSCc2ccccc2)cc1C(=O)O 182940 NIYAPGAPUFVRRF-UHFFFAOYSA-N 288.368 3.827 0 50 CHAA CCOC(=O)CCCCOc1cccc2ccccc12 71784055 DPWCRXFKSFDMAK-UHFFFAOYSA-N 272.344 3.952 0 50 CHAA O=C(Oc1ccccc1)c1cc2ccccc2cc1O 119411 SRMZHGJLSDITLO-UHFFFAOYSA-N 264.280 3.765 0 50 CHAA COc1cc(C=O)cc(Cl)c1OCc1ccc(F)cc1 454217 WFERYEAZJDJDRJ-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)CCCc1ccccc1 458092 MLGYUSVPOORQFC-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA CC(=O)Nc1cccc(OCc2ccc(Cl)cc2)c1 471592 MQBPYCAOHSKWMR-UHFFFAOYSA-N 275.735 3.877 0 50 CHAA O=C(NCc1ccncc1)Nc1cccc2ccccc12 500519 SERMPYKLNZZZQM-UHFFFAOYSA-N 277.327 3.557 0 50 CHAA CC(C)OCCCNC(=O)c1ccc(-c2ccccc2)cc1 2853563 CCXCJDCOXMCYLI-UHFFFAOYSA-N 297.398 3.899 0 50 CHAA COc1ccc(C)cc1NC(=O)N[C@H]1CCCC[C@@H]1C 6741789 MMUGAEWLCJIEHG-STQMWFEESA-N 276.380 3.704 0 50 CHAA CC[C@@H](C)N(Cc1ccsc1)C(=O)C1CC=CC1 1506420845 DBUHGMZMBSAPRB-GFCCVEGCSA-N 263.406 3.841 0 50 CHAA Cc1nc(-c2ccnc(O)c2)sc1-c1ccccc1 473445961 XXYFTNMMJODWMC-UHFFFAOYSA-N 268.341 3.886 0 50 CHAA CCCC[C@@H]1C=CCN1Cc1csc(C(C)=O)c1 215102045 BVPVXKCRPDQWJJ-CQSZACIVSA-N 263.406 3.881 0 50 CHAA Cc1ccc2c(c1)CCCN2c1ccnc(Cl)n1 44126615 UUBPYPOHIFZOER-UHFFFAOYSA-N 259.740 3.523 0 50 CHAA CC(C)CCN1C[C@H](C)[C@](O)(c2ccccc2)C[C@H]1C 248264593 NRNKPUIJZXENIG-JZXOWHBKSA-N 275.436 3.651 0 50 CHAA CCCC[C@H](C(=O)OCC)[C@H](CCCC)C(=O)OCC 113359596 RPFNAJGCHRWCRI-KBPBESRZSA-N 286.412 3.725 0 50 CHAA C[C@@H](c1cccc(Cl)c1)N1CCN2CCCC[C@H]2C1 241587859 OXRRHZUMZJTZFD-BBRMVZONSA-N 278.827 3.571 0 50 CHAA CCSc1ccc(NC(=O)OC(C)(C)C)cn1 96032043 OUCWZNFVBQDHTK-UHFFFAOYSA-N 254.355 3.541 0 50 CHAA in-vitro CC(C)(C)c1noc([C@H]2CCO[C@H](c3ccccc3)O2)n1 585133901 ZHLLSWAGMIXFAU-OCCSQVGLSA-N 288.347 3.544 0 50 CHAA Cc1ccc(NC(=O)CSc2ccccc2)c(C)c1O 194173725 ICOTYLKLTHFQEK-UHFFFAOYSA-N 287.384 3.740 0 50 CHAA CC(C)c1ccccc1OCC(=O)N1CCCCCC1 4750226 CNGWQPZEFYQMIL-UHFFFAOYSA-N 275.392 3.591 0 50 CHAA C[C@@H](NC(=O)c1cc(O)ccc1F)c1ccc2[nH]ccc2c1 1772805940 WAKCPJRXVGVQRB-SNVBAGLBSA-N 298.317 3.504 0 50 CHAA Cc1nc(NC(=O)CCCc2ccccc2)sc1C 13331353 OUIGOLBUEGRBKS-UHFFFAOYSA-N 274.389 3.721 0 50 CHAA Cc1ccc(O[C@@H](C)c2nc(-c3ccncc3)no2)cc1C 16489567 UTERTIQWWDNHQO-ZDUSSCGKSA-N 295.342 3.888 0 50 CHAA CC(C)COc1ccc(C(=O)N2CCC(C)CC2)cc1 16580523 MCGSINIESSBGDM-UHFFFAOYSA-N 275.392 3.594 0 50 CHAA CC1(C)CC[C@@H](N2CCC(OCc3ccccn3)CC2)C1 1857680420 MWDFSJJYNULPJU-MRXNPFEDSA-N 288.435 3.641 0 50 CHAA C[C@@H](Cc1ccc(O)cc1)N[C@H](C)c1cc(O)ccc1F 872033422 GUJHICULAQEYLE-NWDGAFQWSA-N 289.350 3.519 0 50 CHAA CN(Cc1ccc(-n2cccn2)cc1)[C@H]1CCC(C)(C)C1 1307738845 PJTVSIKOFCCRAL-KRWDZBQOSA-N 283.419 3.883 0 50 CHAA Cc1c(Cl)ccc2c(O)cc(C(F)(F)F)nc12 36912540 FDSQFEVGEIRTEF-UHFFFAOYSA-N 261.630 3.921 0 50 CHAA in-vitro C[C@@H](CCc1ccco1)Nc1nccc(C(F)(F)F)n1 70275857 ZZVYYHNJKCQUFV-VIFPVBQESA-N 285.269 3.522 0 50 CHAA COCC1(CNc2cc(C)c3ccccc3n2)CCC1 312492625 KHJVQVPWJMFWKS-UHFFFAOYSA-N 270.376 3.772 0 50 CHAA Cc1coc(/C=C/C(=O)OCC2CCCCCC2)n1 2325736778 QRISQNBQMZRPPR-CMDGGOBGSA-N 263.337 3.510 0 50 CHAA O=C(OCC1(Cc2ccccc2)CC1)c1ccccc1 2325824535 FQOUPGKJAGWVCP-UHFFFAOYSA-N 266.340 3.866 0 50 CHAA CC(C)NC(=O)c1ccccc1CCc1ccccc1 38080 OHEPAXHUCUROJI-UHFFFAOYSA-N 267.372 3.610 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2cccs2)cc1 146493 RFTGCCNSOIXDRC-UHFFFAOYSA-N 274.389 3.847 0 50 CHAA O=c1c2ccccc2ncn1-c1ccc(Cl)cc1Cl 236274 VRQGJGXMAYNNQD-UHFFFAOYSA-N 291.137 3.693 0 50 CHAA Cc1ccc(C(=O)Nc2cccc3ccccc23)o1 354742 KDLRGMXDIBLEQD-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA CCc1ccccc1NC(=O)COc1ccc(C)cc1 363019 NRMHYPVYSLAXQA-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CC[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 2774536 YAVYSEFYLXUBLR-QGZVFWFLSA-N 283.371 3.505 0 50 CHAA biogenic CCc1cc(OCCN[C@@H](C)CC)ccc1Cl 2825170 QYJNVIZLAAXPFB-NSHDSACASA-N 255.789 3.669 0 50 CHAA Cc1cc(C)c2nc(NC(=O)c3cccnc3)sc2c1 2867201 RBHMRXBQEIVWNQ-UHFFFAOYSA-N 283.356 3.560 0 50 CHAA CC(C)CC(=O)Nc1ccc(Cc2ccncc2)cc1 4865892 GZPLRDFDZXWARA-UHFFFAOYSA-N 268.360 3.657 0 50 CHAA CCOc1ccccc1NC(=O)Cc1ccccc1C 6731488 UXAYSYJNUUWBRH-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CCOc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=O)c2c1 8916836 KWBDSSZRLYZHHI-YHYXMXQVSA-N 291.778 3.920 0 50 CHAA CC(=O)C(CCCCOc1cccc(C)c1C)C(C)=O 23115426 HTSQTIWSBWMHPE-UHFFFAOYSA-N 276.376 3.647 0 50 CHAA Cc1cc(C)cc(NC(=O)c2sc3ncccc3c2N)c1 10010033 KZWCSCJZCSIIMP-UHFFFAOYSA-N 297.383 3.748 0 50 CHAA COc1ccc(C[C@@H](C)NCCc2cccc(F)c2)cc1 23282647 XRWIRVFAZUGYNT-CQSZACIVSA-N 287.378 3.598 0 50 CHAA CC(C)(C)CC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 20724964 JWBDPEDDNODORK-UHFFFAOYSA-N 288.366 3.628 0 50 CHAA Cc1cnc(CCCc2nc(-c3cscc3C)no2)o1 351109728 LZNIEXMBNMXUMZ-UHFFFAOYSA-N 289.360 3.578 0 50 CHAA c1ccc(CC[C@H]2CN(Cc3cccs3)CCO2)cc1 20233803 VWAIWZGTVNWQCY-INIZCTEOSA-N 287.428 3.582 0 50 CHAA O=C(c1ccncc1)N1CCCC[C@@H]1c1ccc(F)cc1 77489105 IOAXPMAMIOWHTM-MRXNPFEDSA-N 284.334 3.588 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)no2)cc1 47323781 KQQIYSMHTKUVRA-CQSZACIVSA-N 285.347 3.660 0 50 CHAA O=C(Cc1ccc(F)c(F)c1)c1ccccc1F 95052139 GETHIDIBVZFSHH-UHFFFAOYSA-N 250.219 3.529 0 50 CHAA Cc1[nH]cnc1CN1CCCCC[C@H]1c1cccc(F)c1 252483622 FGBRZNVOELCIQZ-KRWDZBQOSA-N 287.382 3.975 0 50 CHAA Cc1nc2ccccc2n1CCC(=O)N1CCCCCCC1 771972636 USZFVZCUKUHRAR-UHFFFAOYSA-N 299.418 3.528 0 50 CHAA FC(F)(F)c1ccc2c(Br)c[nH]c2c1 211867286 XZGQCZHMNNJMGI-UHFFFAOYSA-N 264.044 3.949 0 50 CHAA CCc1ccc(-c2noc(-c3cc(C)sn3)n2)cc1 554785335 KOQCEMWUQNIITR-UHFFFAOYSA-N 271.345 3.731 0 50 CHAA Cc1ccsc1CN(C)Cc1cc(C(C)C)no1 1506429890 VXOXPIMCDCAJAK-UHFFFAOYSA-N 264.394 3.800 0 50 CHAA CC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 441497 OYOMVAASNQZEGH-CMDGGOBGSA-N 271.341 3.603 0 50 CHAA Cc1noc(C)c1C(=O)Nc1ccccc1C(C)C 5672964 QUMOTUDAEJNFEM-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA Cc1ccc([S@](=O)Nc2cccc(Cl)c2)cc1 15636936 RAIZUGUTAYXZJE-QGZVFWFLSA-N 265.765 3.783 0 50 CHAA Cc1cccc(OCc2nc(-c3cccs3)no2)c1C 16527161 CDCBTTHBTOUBPT-UHFFFAOYSA-N 286.356 3.994 0 50 CHAA CCc1noc(C)c1C(=O)Nc1ccc2oc(C)cc2c1 19521303 QLPZMQJOPWAVKM-UHFFFAOYSA-N 284.315 3.852 0 50 CHAA Fc1cc2ncc(NC[C@@H]3CCCC3(F)F)nc2cc1F 450735942 HCFYYQHKBGIXCN-QMMMGPOBSA-N 299.271 3.755 0 50 CHAA C[C@H]1CN(C2CCC(C(C)(C)C)CC2)C[C@H](C)O1 3683638 OWBYPXYTTWMOTK-HESLUPGFSA-N 253.430 3.701 0 50 CHAA Cn1ncc2ncc(-c3cc(C(F)F)cs3)cc21 2325862621 AARNRFLADZIRTM-UHFFFAOYSA-N 265.288 3.634 0 50 CHAA COc1ccc(O)c(-c2c(-c3ccccc3)n[nH]c2C)c1 280849 ZLNHOMMVMITODB-UHFFFAOYSA-N 280.327 3.766 0 50 CHAA Cc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1 68279 NGQYBVOBVLTEIS-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA CCN(CC)[C@@H](C)C(=O)c1ccc2ccccc2c1 276781 YODIAZBEBIXKAD-ZDUSSCGKSA-N 255.361 3.753 0 50 CHAA CCc1c(C)sc(NC(=O)C2CC2)c1C(=O)OC(C)C 375455 PCSBKIWBDGVNQB-UHFFFAOYSA-N 295.404 3.533 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1cccc(Cl)c1 436094 CHLYNTBBVQOFEC-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C)on1 1053714 BIHXKHCDFPZFAA-UHFFFAOYSA-N 288.347 3.541 0 50 CHAA CCn1c([C@H](C)Oc2cccc(Cl)c2)n[nH]c1=S 2522224 JPGJBFIWJVGLRC-QMMMGPOBSA-N 283.784 3.754 0 50 CHAA in-vitro CC(C)C[C@H](C)NC(=O)c1ccc(C(F)(F)F)cc1 3366303 TXXJXDBUTOLODT-JTQLQIEISA-N 273.298 3.870 0 50 CHAA CCN(C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C)c1ccccc1 4811225 XESKLOIXNRTXCD-RBUKOAKNSA-N 299.414 3.825 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)Cn1cnc2ccccc21 5199008 NFVROIKIGWCBPZ-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA CCCc1nnc(S)n1-c1cccc(C(F)(F)F)c1 6391519 PCRMEINOPMHYHC-UHFFFAOYSA-N 287.310 3.527 0 50 CHAA Cc1c(C(=O)c2ccccc2)oc2ccc(N)cc12 6645697 UHDFYBINXOYFGI-UHFFFAOYSA-N 251.285 3.554 0 50 CHAA biogenic Cc1ccnc(NC(=O)Cc2coc3cc(C)ccc23)c1 6703028 IAJAGDFQWAGBJI-UHFFFAOYSA-N 280.327 3.626 0 50 CHAA CC(C)(Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1 10110145 MXSHNDIGPCTYAS-UHFFFAOYSA-N 291.297 3.761 0 50 CHAA C[C@@H](c1ccccc1)[C@@H](CC(=O)O)C(=O)Nc1ccccc1 12383789 ZUSGNHXVBOLLKW-XJKSGUPXSA-N 297.354 3.520 0 50 CHAA Nc1cccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c1 15108867 YLDZXYLXFPWIKY-UHFFFAOYSA-N 285.387 3.642 0 50 CHAA C[n+]1ccccc1/C=C/c1c(Cl)cccc1Cl 25665734 HILYGOLOXTXUTE-CMDGGOBGSA-N 265.163 3.988 0 50 CHAA CC(C)Nc1cc(-c2cccc3cccnc23)ncn1 65492466 PGMHGZSLRIQPJW-UHFFFAOYSA-N 264.332 3.512 0 50 CHAA O=Cc1c(Cl)cc(Br)cc1Cl 67802831 FXYQBYXIEVCPHZ-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA in-vitro COC(=O)c1ccc(-c2cccc(F)c2F)c(F)c1 97757338 ZENFPXFJERETEY-UHFFFAOYSA-N 266.218 3.558 0 50 CHAA Cc1noc(-c2ccccc2)c1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 131017322 VCVZCIHJZCPQKJ-QEJZJMRPSA-N 294.354 3.801 0 50 CHAA CO[C@H](C)c1ccc(-c2ccc(C(=O)N(C)C)s2)cc1 426526534 XJJZDQZCSAOIIE-LLVKDONJSA-N 289.400 3.824 0 50 CHAA Cc1cccc(C2(N[C@@H](C)CCn3ccnc3C)CC2)c1 534666110 NAURZYWVCNXMMK-HNNXBMFYSA-N 283.419 3.557 0 50 CHAA CCCOC[C@@H]1CCN(Cc2cccc(OC(F)F)c2)C1 670451880 ZCPBOEMKDUXZJY-CQSZACIVSA-N 299.361 3.537 0 50 CHAA COc1cc2c(cc1CN(C)[C@H](C)c1cccnc1)CCC2 952974647 UTODQHFOWRXWNJ-CQSZACIVSA-N 296.414 3.772 0 50 CHAA Cc1cc(NCCc2c[nH]c3ccccc23)nc(Cl)n1 1547138028 KNMFJQFYGKBYTN-UHFFFAOYSA-N 286.766 3.574 0 50 CHAA Nc1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)s1 1772717731 ICEIANUNQMOEBM-UHFFFAOYSA-N 287.319 3.719 0 50 CHAA COc1nc2ccccc2cc1-c1ccc2c(c1)OCC2 1875248382 NUJUTHKAKYBQGB-UHFFFAOYSA-N 277.323 3.845 0 50 CHAA COc1ccccc1NC(=O)Nc1ccccc1C 185330 CCSJUIOPAMLLTN-UHFFFAOYSA-N 256.305 3.648 0 50 CHAA O=C(Cc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 302700 VAJVCYJCBDXSSI-UHFFFAOYSA-N 281.689 3.799 0 50 CHAA COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(C)c2)c1 451174 JSEBSMOJRPUSND-ZDUSSCGKSA-N 299.370 3.503 0 50 CHAA CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 732294 MMNPLODBOXWXCY-UHFFFAOYSA-N 299.374 3.719 0 50 CHAA COc1cc(Nc2cc(C(F)(F)F)ccn2)cc(OC)c1 2356139354 WOZMBAWXCWPKMQ-UHFFFAOYSA-N 298.264 3.861 0 50 CHAA O=C(CCc1ccccc1)NCCSc1ccccc1 2851467 XOINLYVNKKAXTQ-UHFFFAOYSA-N 285.412 3.528 0 50 CHAA COc1ccc(NC(=O)c2ccc(F)cc2)cc1Cl 3472193 XFYNTRVQOXWTNZ-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCOc1ccc(CC(=O)N[C@H](CC)c2ccccc2)cc1 6699172 XBYDHTXDPXNHDQ-GOSISDBHSA-N 297.398 3.895 0 50 CHAA CCn1c(C)nnc1SCc1ccccc1Cl 6725460 BTIFVXHOJZEYHS-UHFFFAOYSA-N 267.785 3.552 0 50 CHAA COc1ccccc1NC(=O)NCc1ccccc1Cl 6726963 ZJHSNTLJTZNKPC-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA ON1C(c2ccc(Cl)c(Cl)c2)=NNc2ccccc21 25758716 JQVATGGNQFPAEH-UHFFFAOYSA-N 294.141 3.976 0 50 CHAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(C2CCCCCC2)CC1 100646707 XCBFRNWRTZBQAU-OKZBNKHCSA-N 288.479 3.539 0 50 CHAA Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1 57406051 LIGMMUNUVGGDQE-UHFFFAOYSA-N 293.366 3.733 0 50 CHAA Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)O 21118090 VGEBSKNAJGISMC-UHFFFAOYSA-N 297.763 3.621 0 50 CHAA Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1C1CCCCC1 409413016 BOXSGFJCZYEUJD-UHFFFAOYSA-N 296.374 3.824 0 50 CHAA Cc1ccoc1C(=O)Nc1cccnc1-c1ccccc1 152803552 ANAUYVMCBFOMIY-UHFFFAOYSA-N 278.311 3.902 0 50 CHAA O=C1C[C@@H](c2cccs2)c2cnn(C3CCCC3)c2N1 72117597 FFHRNJHWXQAZGM-LLVKDONJSA-N 287.388 3.534 0 50 CHAA CCc1ccnc(C(=O)N(Cc2cccc(F)c2)C2CC2)c1 180030051 ULHNROQTHKYHKM-UHFFFAOYSA-N 298.361 3.588 0 50 CHAA CCNc1ccnc(-c2cccc(C(F)(F)F)c2F)n1 97694926 HCPRROJFNZRHPW-UHFFFAOYSA-N 285.244 3.733 0 50 CHAA Cc1cnn(CCCN2CCC[C@@H]2c2ccc(F)cc2)c1 244874501 XCKCJTDIQRMMGS-QGZVFWFLSA-N 287.382 3.558 0 50 CHAA COc1ccc2nc(Nc3ccccc3O)sc2c1 261507273 GZQAVRDQFXEFBY-UHFFFAOYSA-N 272.329 3.754 0 50 CHAA CC(=O)c1cc(Cl)c(OC(F)F)cc1Cl 263624774 UALZRSVUIMUQFR-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA Cc1cc2c(cc1-c1cc[nH]c(=N)n1)NC(C)(C)C[C@@H]2C 618256929 NZXBHGWKIKABCQ-NSHDSACASA-N 282.391 3.562 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC[C@@H]2CCC[C@@H]21 1875296895 UCEGWKMXMYPCFE-CABZTGNLSA-N 297.761 3.671 0 50 CHAA Cc1cc(-c2nc(C3CCCC3)no2)nc(C(F)(F)F)n1 186900733 ITDAETVHUBKJHN-UHFFFAOYSA-N 298.268 3.511 0 50 CHAA Cc1c(F)cccc1-c1ccc(CN[C@@H]2CCO[C@@H]2C)o1 225526700 LMKYQIPQPORYNZ-MLGOLLRUSA-N 289.350 3.661 0 50 CHAA COc1ccc(-c2ccccc2O)c2cccnc12 19794678 RFSZXNPPXCBCHQ-UHFFFAOYSA-N 251.285 3.616 0 50 CHAA C[n+]1ccccc1/C=C\c1ccc(Cl)c(Cl)c1 4582438 JBHPXIYKUOHIQM-ALCCZGGFSA-N 265.163 3.988 0 50 CHAA CCC[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1 2827727 QPKPIAOXHIEJBE-HUYFXPKMSA-N 251.757 3.658 0 50 CHAA CCn1c(S)nnc1[C@@H](C)Oc1cc(C)ccc1Cl 17024434 SZNHMVNSXBLPAA-SECBINFHSA-N 297.811 3.689 0 50 CHAA in-vitro CC(C)Oc1cccc(CN2CCCC[C@@H]2c2ncc[nH]2)c1 152077394 YQVKGYXKKJILHF-QGZVFWFLSA-N 299.418 3.924 0 50 CHAA C[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1 4010638 ZZSOBOHKBAXQAV-VIFPVBQESA-N 272.175 3.866 0 50 CHAA c1cc(C2CC2)ccc1-c1ccn(C2CCOCC2)n1 2325800444 HORZTILNEIJSBJ-UHFFFAOYSA-N 268.360 3.779 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 117703 XAGIJVNXAIUYEN-UHFFFAOYSA-N 297.354 3.813 0 50 CHAA Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2 130306 HQJCSMZHFALGMY-UHFFFAOYSA-N 286.400 3.852 0 50 CHAA O=C(Nc1cccc(F)c1)[C@@H]1C[C@H]1c1ccccc1 292214 NQRCLKGRUZQTRB-LSDHHAIUSA-N 255.292 3.568 0 50 CHAA Cc1cccc(OCCC(=O)Nc2ccc(C)c(F)c2)c1 319233 VTOJCQZWWXKGFH-UHFFFAOYSA-N 287.334 3.850 0 50 CHAA C[C@H](Cc1ccccc1)NC(=S)Nc1ccccc1 448144 QMUMPXVZOAMMDU-CYBMUJFWSA-N 270.401 3.604 0 50 CHAA Cc1cc(C)c(NC(=O)C(Cl)(Cl)Cl)c(C)c1 458447 YVOWFKCLIYETMR-UHFFFAOYSA-N 280.582 3.921 0 50 CHAA COc1ccc(C)cc1NC(=O)/C=C/c1ccc(C)o1 474791 NFVOONXYHBZHOU-VQHVLOKHSA-N 271.316 3.557 0 50 CHAA CCOC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1 1396292 ZCLXAFUZIXNJHF-UHFFFAOYSA-N 293.326 3.550 0 50 CHAA CC[C@H](C)c1ccccc1OCCCCNCCCOC 3002088 LZOZNMDBQXWNEN-INIZCTEOSA-N 293.451 3.985 0 50 CHAA CCc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 5072892 UMZZVTSJEDQXIC-UHFFFAOYSA-N 294.398 3.757 0 50 CHAA COc1ccc(OC)c(CN[C@H]2CCCc3ccccc32)c1 5720315 XCBDQSXGQDEWGH-SFHVURJKSA-N 297.398 3.871 0 50 CHAA CCCCCc1ccc(-c2ccc(/C=C\C(N)=O)cc2)nc1 6244266 YALIPMYQZOWTDL-LCYFTJDESA-N 294.398 3.980 0 50 CHAA CC(C)Oc1cccc(NC(=O)Cc2ccccc2)c1 6701721 YLNFWMFYCCQMLA-UHFFFAOYSA-N 269.344 3.655 0 50 CHAA COc1ccc(NC(=O)Nc2ccccc2F)c(C)c1 6725820 YCRKBYHGGLTCCF-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nc2nccs2)c1 13329733 MWFJRKZBOXJOFI-VIFPVBQESA-N 296.779 3.511 0 50 CHAA Cc1nc2cc(NCc3cc4ccccc4[nH]3)ccc2n1C 22146482 ZOHQZYUMYRAOEB-UHFFFAOYSA-N 290.370 3.975 0 50 CHAA Fc1cccc(Br)c1CN1CCCCC1 85476908 PESBAKYYPYNBFR-UHFFFAOYSA-N 272.161 3.574 0 50 CHAA in-vitro CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 103590390 VOKSWYLNZZRQPF-KYNGSXCRSA-N 285.431 3.883 0 50 CHAA in-vitro CCC1(NC(=O)N[C@H]2CCCc3sccc32)CCC1 136642915 LGARXWZEOXPIJX-LBPRGKRZSA-N 278.421 3.757 0 50 CHAA COC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O 146746245 YTWDBRIDKWWANA-UHFFFAOYSA-N 295.294 3.519 0 50 CHAA in-vitro Cc1ccc([C@H]2[C@@H](C)CCCN2CCCC(=O)O)cc1 151157699 FGGNKJCLSLMTSC-WMLDXEAASA-N 275.392 3.633 0 50 CHAA CC[C@@H]1CCCC[C@@H]1Nc1cccc(C[S@](C)=O)c1 170593316 XMPXLFSOKOMKJZ-ALKREAHSSA-N 279.449 3.946 0 50 CHAA COc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 225101702 JUBKLPFFHRVGHJ-ZCGRIAAFSA-N 299.414 3.649 0 50 CHAA C[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)CCC3)CCC[C@H]1C 248083317 JOPOUHVEBRESOI-IGCXYCKISA-N 271.404 3.730 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1sccc1Cl 261581136 FUVLZEADDSAMAK-WCQGTBRESA-N 299.823 3.619 0 50 CHAA CC[C@H](N[C@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)O 263566515 GCTPMIZMJMIFIM-KBUNVGBDSA-N 294.153 3.646 0 50 CHAA Cc1ccc(C)c(CN[C@@H](C)c2cncc(F)c2)c1 358993656 PPYFJSPFVANHCN-ZDUSSCGKSA-N 258.340 3.688 0 50 CHAA CC(C)(C)CCNC(=O)N1CC(C)(C)[C@H]1c1ccncc1 431806843 DKGPLHDTMWJEHA-CQSZACIVSA-N 289.423 3.610 0 50 CHAA CCCc1csc(CNC[C@@H]2CCOC3(CCC3)C2)n1 449482174 XSMQUSYFNNVBEC-CYBMUJFWSA-N 294.464 3.535 0 50 CHAA O=C(Oc1ccc(F)cc1)c1cccc2[nH]ccc12 747350152 NMYPDTNLAXEBBT-UHFFFAOYSA-N 255.248 3.526 0 50 CHAA Cc1cc2cc(NC(=O)c3oc(C)nc3C)ccc2o1 952978092 ATWNGCIBKVJZMY-UHFFFAOYSA-N 270.288 3.598 0 50 CHAA Cc1ccc(Cl)c(-c2nccn2[C@@H]2CCOC2)c1F 1857676437 STEGYPWXLDNJIW-SNVBAGLBSA-N 280.730 3.612 0 50 CHAA Oc1cncc(-c2ncc(C(F)(F)F)cc2Cl)c1 1857721173 CQKCCHISMZJLQU-UHFFFAOYSA-N 274.629 3.521 0 50 CHAA CCC1(C)CC(NC(=O)Nc2ccc3c(c2)CCC3)C1 2325842693 FRDPOARJHMCAFQ-UHFFFAOYSA-N 272.392 3.876 0 50 CHAA CC(=O)CCN(Cc1ccccc1)Cc1ccccc1 198542 UUVNGPGLPIICOR-UHFFFAOYSA-N 267.372 3.668 0 50 CHAA c1cncc([C@H]2CCCCN2Cc2ccc3c(c2)OCO3)c1 366813 CMRZIZXFAXBMRS-MRXNPFEDSA-N 296.370 3.538 0 50 CHAA biogenic CCOc1ccccc1NC(=O)CCc1ccccc1 383595 GFRCFLSRSDJPGW-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA C[C@@H]1CCCN(C(=O)Nc2ccccc2Cl)C1 396498 GXEGTVBNHGEXJP-SNVBAGLBSA-N 252.745 3.604 0 50 CHAA Cc1ccc(SCC(=O)N[C@H]2CCCC[C@H]2C)cc1 470589 SMAKUSOBLCASSB-HIFRSBDPSA-N 277.433 3.782 0 50 CHAA CCN(CC)C(=O)Nc1cccc(C(F)(F)F)c1 2147334 BZWDWXFJYOSXNY-UHFFFAOYSA-N 260.259 3.579 0 50 CHAA CC(C)c1cccc(Nc2ccc3nc(CO)[nH]c3c2)c1 2356153970 CKLGMAXOAKTDCI-UHFFFAOYSA-N 281.359 3.922 0 50 CHAA CC[C@H](C)NCCOCCOc1ccc2ccccc2c1 2822267 BIDIPKJEYOTRAV-HNNXBMFYSA-N 287.403 3.623 0 50 CHAA C[C@H]1CCCN(CCCCOc2ccccc2F)C1 2823872 CZLLYBPPPFWKSH-AWEZNQCLSA-N 265.372 3.717 0 50 CHAA CCOc1ccc(OCCCCN2CCC(C)CC2)cc1 3000934 REJJHPZTJWAIBB-UHFFFAOYSA-N 291.435 3.976 0 50 CHAA CC(C)(Cl)c1ccc(S(=O)(=O)c2ccccc2)cc1 3086340 ORCHQORLQSFCET-UHFFFAOYSA-N 294.803 3.993 0 50 CHAA C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2C(=O)C[C@@]2(C)CCC[C@H]12 4095764 SPJUEQDDFYWVQF-JFIHLENRSA-N 290.447 3.959 0 50 CHAA Cc1cc(O)cc(O)c1-c1n[nH]c(C)c1Oc1ccccc1 4756018 CLGJWTGVWMFTCX-UHFFFAOYSA-N 296.326 3.897 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)c2ccc(CC)cc2)c1 4842383 JRCIDSIFDAZJAV-UHFFFAOYSA-N 296.370 3.850 0 50 CHAA c1ccc(CN2CCC(NCc3cccs3)CC2)cc1 6600478 YYKKOYCTVRVFSR-UHFFFAOYSA-N 286.444 3.502 0 50 CHAA CCOc1c(Cl)cc(CNC(C)C)cc1Cl 10436469 IWPNYVXIBSYKET-UHFFFAOYSA-N 262.180 3.890 0 50 CHAA COc1ccccc1-n1nc(-c2ccc(C)cc2)cc1O 101265209 DKLABGQZWCAJLP-UHFFFAOYSA-N 280.327 3.562 0 50 CHAA Cc1ccc(NC(=S)NCc2ccncc2)cc1Cl 7526140 WWIWNHXFNGYJQN-UHFFFAOYSA-N 291.807 3.530 0 50 CHAA Cc1cccc(C)c1NC(=O)N/C=C/c1ccco1 3105166 AKOWYPRDZSLWEG-CMDGGOBGSA-N 256.305 3.689 0 50 CHAA c1ccc2nc(N3CCCN(C4CCCC4)CC3)ccc2c1 77407018 RVXADWODFTXVJZ-UHFFFAOYSA-N 295.430 3.690 0 50 CHAA C[C@H](Oc1ccccc1Cl)C(=O)N(C)c1ccccc1 49535316 XAEPMDGNSNSFBF-LBPRGKRZSA-N 289.762 3.770 0 50 CHAA Cc1cc(C)c2c(Cc3nc([C@H]4CCOC4)no3)coc2c1 96148603 YOIGCXKAYZPAOE-LBPRGKRZSA-N 298.342 3.527 0 50 CHAA O=C(O)c1cnc(Cl)cc1-c1ccc(Cl)cc1 261508358 RQKIPKLSFPBJKZ-UHFFFAOYSA-N 268.099 3.754 0 50 CHAA Fc1cc(Br)ccc1CN1CCCCC1 42211164 VMTBRQBFFSSMLS-UHFFFAOYSA-N 272.161 3.574 0 50 CHAA in-vitro CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cccs1 225505745 JAVHCXDQHKSOFZ-OAHLLOKOSA-N 284.384 3.754 0 50 CHAA C[C@H](C1CC1)N(C(=O)c1cnc(-c2ccccc2)o1)C1CC1 585125756 DVNDDKGTACHNPN-GFCCVEGCSA-N 296.370 3.745 0 50 CHAA CCOC(=O)C[C@H]1CC[C@H](c2ccc(O)cc2)CC1 605699507 WLMFBRAZTIRYAO-JOCQHMNTSA-N 262.349 3.619 0 50 CHAA Brc1cc(Br)c2cccnc2c1 5162054 VYTOCZMQXCNIPD-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CCC2 5730235 VDDICDFJPCYTQA-UHFFFAOYSA-N 250.301 3.544 0 50 CHAA biogenic O=C(CCCOc1ccccc1)n1cnc2ccccc21 5901171 CZWRGJDUEVIACN-UHFFFAOYSA-N 280.327 3.536 0 50 CHAA Cc1ccccc1C(=O)Nc1cc(C(C)(C)C)on1 16602316 IQYGFWYMLQGJSU-UHFFFAOYSA-N 258.321 3.533 0 50 CHAA CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2Cc1ccc(Cl)s1 1857671469 YHVZKDKTFYZJDI-DRCTWCGVSA-N 299.823 3.619 0 50 CHAA CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12 2555360 WGNGIELOOKACSB-UHFFFAOYSA-N 268.316 3.673 0 50 CHAA in-vivo Cc1nc2cc(-c3cc(C4CC4)ncn3)ccc2s1 1243939326 VQCJITSMJQXBCC-UHFFFAOYSA-N 267.357 3.939 0 50 CHAA c1csc(CN2CCC(c3ccncc3)CC2)c1 65462020 IRUICLHVLNLCGG-UHFFFAOYSA-N 258.390 3.523 0 50 CHAA CCc1c[nH]c2ncc(-c3cccc([C@H]4C[C@H](N)C4)c3)cc12 2325777026 ZSICCIWNZBBSLV-JCNLHEQBSA-N 291.398 3.997 0 50 CHAA CC1(c2ccc(-c3cccc4[nH]ncc34)cc2)CCNCC1 2325861748 ZLUXNQGSKUXBJM-UHFFFAOYSA-N 291.398 3.871 0 50 CHAA COc1ccc(Cl)cc1NC(=O)CC(C)(C)C 30649 OJJJXCDAZSBXAI-UHFFFAOYSA-N 255.745 3.723 0 50 CHAA COc1ccc(/C=C2/Sc3ccccc3NC2=O)cc1 216691 WKPXOGZQKUEJFF-XNTDXEJSSA-N 283.352 3.781 0 50 CHAA COc1ccc(-c2nc3ccccc3s2)cc1N 304792 MSIJNZJXLMCTNP-UHFFFAOYSA-N 256.330 3.554 0 50 CHAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CCCC1 1124914 WNHMEADERMXPSU-CYBMUJFWSA-N 289.419 3.810 0 50 CHAA O=C(O)CP(=O)(Cc1ccccc1)Cc1ccccc1 1498230 LWTBMQSYNNQGAJ-UHFFFAOYSA-N 288.283 3.835 0 50 CHAA Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1 2380264 UDUUUUSYPJGWMB-UHFFFAOYSA-N 264.372 3.809 0 50 CHAA biogenic c1ccc(Cc2ccccc2OCCCn2ccnc2)cc1 4810589 RFSPBQHPQBXJIY-UHFFFAOYSA-N 292.382 3.943 0 50 CHAA Nc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1 4839073 NTFLTZYFWJQDHL-UHFFFAOYSA-N 294.398 3.511 0 50 CHAA COc1ccccc1CN[C@H](C)CCc1ccccc1 4989522 NMBIYNFXPQRUNF-OAHLLOKOSA-N 269.388 3.806 0 50 CHAA O=c1c(-c2ccc(Cl)cc2)coc2cc(O)cc(O)c12 5731170 CEYJHCLWEJDJFS-UHFFFAOYSA-N 288.686 3.525 0 50 CHAA biogenic CCOc1cccc(NC(=O)NC2CCCCC2)c1 9816709 KOALXKBPQLJDMZ-UHFFFAOYSA-N 262.353 3.540 0 50 CHAA C[C@@H](NC(=O)c1ccncc1)c1ccc(C(C)(C)C)cc1 12383694 HYCFMVTWOUGQEM-CYBMUJFWSA-N 282.387 3.870 0 50 CHAA Cc1csc(Br)c1Br 34294699 WBYLRMUZATVKLP-UHFFFAOYSA-N 255.962 3.582 0 50 CHAA in-vitro CC(=O)Nc1ccc(Nc2ccnc3ccccc23)cc1 41055572 HNJLADNOANCNRH-UHFFFAOYSA-N 277.327 3.937 0 50 CHAA CCCCCCc1c(C)[nH]c2nc(C)cc(C)c2c1=O 71784162 CUFNSJJARKTTTF-UHFFFAOYSA-N 272.392 3.971 0 50 CHAA O=C(Cc1ccoc1)Nc1nc2c(s1)CCCCCC2 133013007 JNCMHNINFRYFFT-UHFFFAOYSA-N 290.388 3.576 0 50 CHAA Cc1cc2c(c(-c3ccc(Cl)cc3)c1)O[C@@H](CN)C2 166913936 WBTNRMHSXCWUEO-CQSZACIVSA-N 273.763 3.578 0 50 CHAA C[C@@H]1CCCN1[C@H]1CCc2cc(Br)ccc2C1 168022730 LTNYAOGNSQCGDM-ABAIWWIYSA-N 294.236 3.791 0 50 CHAA Fc1ccc2c(c1)-c1cc3c(cc1=N2)-c1cc(F)ccc1N=3 169725887 QMRXLIAKUDYFCF-UHFFFAOYSA-N 290.272 3.828 0 50 CHAA CC[C@@H]1CCCCN1c1ncnc2c(C)csc12 170610823 GTKFRQUPFMYRQV-LLVKDONJSA-N 261.394 3.769 0 50 CHAA Fc1ccc2c(C3CCN(Cc4cocn4)CC3)c[nH]c2c1 191937959 DYPMMSBMFBMRLB-UHFFFAOYSA-N 299.349 3.675 0 50 CHAA O=C1c2ccccc2[C@]2(Br)[C@H]3CC[C@@H](C3)[C@H]12 230111839 DTGPQHLJVNVICK-ONVGCPIPSA-N 277.161 3.519 0 50 CHAA CCCCN(Cc1ccsc1)Cc1noc(C2CC2)n1 252499229 RXOAMZJSCFDSIA-UHFFFAOYSA-N 291.420 3.811 0 50 CHAA O=C(Nc1ccncc1)N1CCCC[C@@H]1c1ccccc1 274000253 ZQYOOIFXYBXHSQ-MRXNPFEDSA-N 281.359 3.841 0 50 CHAA C[C@H]1C[C@@H](c2nc(-c3coc4ccccc34)no2)CCN1C 351235176 YBJZPPXHGXNMPY-RYUDHWBXSA-N 297.358 3.681 0 50 CHAA Fc1cc(Cl)cc(-c2ccc(N3CCCC3)nn2)c1 426359568 MVXOHMBBOPZGOD-UHFFFAOYSA-N 277.730 3.536 0 50 CHAA CC(C)c1ncc(-c2ccc3c(c2)OCCO3)s1 426678160 RKLNNXWWTIGBES-UHFFFAOYSA-N 261.346 3.705 0 50 CHAA COc1ccc(CCC(=O)O)cc1-c1sccc1C 564742597 ZJPBIECLJKFUJG-UHFFFAOYSA-N 276.357 3.749 0 50 CHAA C[C@@H](CCNCc1ccc2nc(O)[nH]c2c1)c1ccccc1 683708907 ZLSKSKXOGPTLCD-ZDUSSCGKSA-N 295.386 3.552 0 50 CHAA CC[C@H](C)Oc1cccc(CNCc2cccc(CO)c2)c1 952966713 FRHFXJYVLUTZMU-HNNXBMFYSA-N 299.414 3.646 0 50 CHAA Cc1ccc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)nc1 1772806656 ZWTJKYFNFCTLBS-CYBMUJFWSA-N 291.354 3.566 0 50 CHAA Cc1ccc(C)c(NC(=O)N2CCC[C@H]2c2ccon2)c1 1776005200 BKBOHCIKGKTDIZ-HNNXBMFYSA-N 285.347 3.660 0 50 CHAA c1cc(-c2nccn2-c2ccc3sncc3c2)ccn1 1857681308 IKZSPNLUBJQJLZ-UHFFFAOYSA-N 278.340 3.544 0 50 CHAA CSc1nccc(-c2cnc3cc(F)ccc3c2)n1 1857724797 DEPDQSFNGHSTOR-UHFFFAOYSA-N 271.320 3.553 0 50 CHAA C[C@H](CCc1c[nH]c2ccccc12)N[C@@H]1CC[C@H](F)C1 1875269490 GMQOJMVEJSJYJD-VHDGCEQUSA-N 274.383 3.969 0 50 CHAA COc1ccc2oc(COc3ccccc3)c(C(=O)O)c2c1 117076 VXPJOUXBJFJWJI-UHFFFAOYSA-N 298.294 3.719 0 50 CHAA CCOc1ccccc1C(=O)Nc1ccc(C(C)=O)cc1 129206 QTXWWWDHGPRECV-UHFFFAOYSA-N 283.327 3.540 0 50 CHAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1 253057 CTABIJPYCYSFTA-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA O=C(NC1CCCCCC1)c1ccccc1Cl 272423 GVZZYZHKWJWMDV-UHFFFAOYSA-N 251.757 3.793 0 50 CHAA Cc1cccc(C)c1NC(=O)c1ccc(Br)o1 311397 DYTOJYWTXOFGOS-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA CC(=O)c1cccc(NC(=O)c2sccc2C)c1 3373400 GRLYUBNLDBYPSC-UHFFFAOYSA-N 259.330 3.511 0 50 CHAA Brc1ccccc1[C@@H]1CCCCCN1 3734894 SNRBUTFTTGDGDW-LBPRGKRZSA-N 254.171 3.654 0 50 CHAA in-vitro C[C@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12 3995822 ALFGDCNSEBJYSP-NSHDSACASA-N 286.400 3.698 0 50 CHAA biogenic,in-vitro COc1ccc(NC(=O)[C@H](C)Cc2ccccc2)cc1 5532562 OETSIGUWCLHXHL-CYBMUJFWSA-N 269.344 3.513 0 50 CHAA COc1ccc(NC(=O)c2ccsc2)cc1Cl 12274759 TWQZLEWSWCFREP-UHFFFAOYSA-N 267.737 3.662 0 50 CHAA Cc1c(Cl)cccc1C1=NNc2ccccc2N1O 25758403 KWMXGONBMUHQCE-UHFFFAOYSA-N 273.723 3.631 0 50 CHAA Clc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1 45920389 XGVSYEPIGIFGAC-UHFFFAOYSA-N 296.717 3.729 0 50 CHAA C[C@H](c1ccc(-c2nccn2Cc2ccco2)cc1)N(C)C 67886058 HGOVIVDEWYLDGZ-CQSZACIVSA-N 295.386 3.814 0 50 CHAA C[C@@H](CN(C)Cc1cnc2ccccc2c1)C(F)(F)F 216461905 PTAJGSUNHOPZLL-NSHDSACASA-N 282.309 3.865 0 50 CHAA Clc1cccc(Br)c1[C@@H]1CCCN1 218400575 PVKRFGHDWFZAIP-VIFPVBQESA-N 260.562 3.527 0 50 CHAA Cc1c(F)cccc1-c1ccc(CN[C@H]2CCO[C@@H]2C)o1 225526727 LMKYQIPQPORYNZ-WBMJQRKESA-N 289.350 3.661 0 50 CHAA CCOCC1(CNC(=O)c2cc(C)ccc2Cl)CCC1 534653784 VXMPZKGQMSZPFB-UHFFFAOYSA-N 295.810 3.585 0 50 CHAA COc1ccc(Oc2ccc3sc(C)nc3c2)cn1 1775979769 PCYNDPQDGXVPPV-UHFFFAOYSA-N 272.329 3.801 0 50 CHAA CN(C)CCC=C1c2ccccc2COc2ccccc21 1857524357 ODQWQRRAPPTVAG-UHFFFAOYSA-N 279.383 3.962 0 50 CHAA c1cn(CC[C@H]2CCCOC2)c(-c2ccc3[nH]ccc3c2)n1 1857694966 NEWAZTMIIKHASE-CQSZACIVSA-N 295.386 3.848 0 50 CHAA Cc1csc(C(=O)N(C)Cc2cccc(F)c2F)c1 2325880021 QHVCLQMJWRMENH-UHFFFAOYSA-N 281.327 3.607 0 50 CHAA Fc1cccc(-c2ccc(N=c3cc[nH]cc3)nc2)c1F 2356149953 ZMQYFQFPJKGMHG-UHFFFAOYSA-N 283.281 3.587 0 50 CHAA CN1[C@@H](c2ccccc2)CC(C)(O)C[C@@H]1c1ccccc1 208439 YKVNCLSIBPRPTL-QZTJIDSGSA-N 281.399 3.946 0 50 CHAA COC(=O)c1ccccc1Nc1cccc(C)c1C 2003714 LCCVYZLUEHOBDC-UHFFFAOYSA-N 255.317 3.834 0 50 CHAA CC[C@H](C)N(C(=O)c1cccc(OC)c1)[C@@H](C)CC 2774530 ZHSCUPUGCISHMT-STQMWFEESA-N 263.381 3.734 0 50 CHAA CCc1ccc(OCCCCCn2ccnc2)cc1 2901609 HMISJGAQUBRNMF-UHFFFAOYSA-N 258.365 3.695 0 50 CHAA S=C(NCc1cccs1)Nc1ccc(Cl)cc1 2918255 ANVVIEMRCRWEDO-UHFFFAOYSA-N 282.821 3.888 0 50 CHAA O=C(c1cccs1)N(Cc1ccco1)c1ccc(O)cc1 4487118 MVCHJSOGIMLZCD-UHFFFAOYSA-N 299.351 3.894 0 50 CHAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1CC1 4857268 HNIQGKTWRLFWAT-UHFFFAOYSA-N 298.308 3.654 0 50 CHAA c1cc2c(cc1CN1CCC[C@@H]3CCCC[C@@H]31)OCO2 4989016 FBTJXUABPIYEHS-GJZGRUSLSA-N 273.376 3.570 0 50 CHAA CC(C)Oc1ccc([C@H](CC(=O)O)C(C)C)cc1 5048159 OWEMFIYUYVNSFA-CQSZACIVSA-N 250.338 3.688 0 50 CHAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(C)cc2C)c1 7056369 DUCBXIJTGKALSN-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA Cc1cc(Cl)ccc1NC(=S)NCc1ccco1 8683604 VCSILPBRGOKUGX-UHFFFAOYSA-N 280.780 3.728 0 50 CHAA CC1CCN(C(=O)c2csc3c2CC[C@@H](C)C3)CC1 16580811 CCLQGYVCMCWLKQ-GFCCVEGCSA-N 277.433 3.745 0 50 CHAA Fc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1 19594724 OCUXXASCMKETMU-UHFFFAOYSA-N 280.346 3.865 0 50 CHAA Cc1c(C)n(C(=O)CN2CCCC[C@H]2C)c2ccccc12 54097432 HJYZWHVDIUUFDA-CYBMUJFWSA-N 284.403 3.773 0 50 CHAA Cc1cccnc1-c1nc(-c2ccncc2)cs1 72284284 UTEGELYOFYTTPV-UHFFFAOYSA-N 253.330 3.576 0 50 CHAA Cc1ccc([C@@H]2CSCCN2CCc2ccncc2)cc1 112634803 WJKCGVMYZULCIK-SFHVURJKSA-N 298.455 3.723 0 50 CHAA CCOc1ccccc1CN(C)Cc1ccc2cn[nH]c2c1 130432469 SWHWKKDYZVEVQH-UHFFFAOYSA-N 295.386 3.594 0 50 CHAA O=C(Cc1cccc(F)c1)Nc1ccc(-c2cnco2)cc1 133142332 ADGXLGCHPOTGCI-UHFFFAOYSA-N 296.301 3.662 0 50 CHAA Cc1ccc(CNc2ccc(C(=O)NC3CC3)cc2)c(C)c1 192745693 KWXLWRHIJLMTLP-UHFFFAOYSA-N 294.398 3.808 0 50 CHAA CCCC[C@H]1C=CCN1Cc1csc(C(C)=O)c1 215102094 BVPVXKCRPDQWJJ-AWEZNQCLSA-N 263.406 3.881 0 50 CHAA O=C(C[C@@H](c1ccsc1)n1cccc1)Nc1ccccn1 263588793 YJCBAIKQYULPEB-AWEZNQCLSA-N 297.383 3.563 0 50 CHAA C[C@@H]1CCCN(C(=O)C(C)(C)Oc2ccc(F)cc2)CC1 499113716 FLOBPTMZPUQAKO-CYBMUJFWSA-N 293.382 3.632 0 50 CHAA C[C@@H]1C[C@@H]1C(=O)N1CCc2sccc2[C@H]1c1ccccc1 685939483 MSQNGLNDSYJGFW-ISTRZQFTSA-N 297.423 3.878 0 50 CHAA CCc1nccc(C)c1NC(=O)N1CC[C@H](c2ccco2)C1 934467092 NBFGGUJYDWDMJM-ZDUSSCGKSA-N 299.374 3.567 0 50 CHAA CC(=O)c1ccnc(-c2cnc3cccc(F)c3c2)c1 1875246448 HNZMMJTYEZHTHT-UHFFFAOYSA-N 266.275 3.639 0 50 CHAA COc1ccc(-c2ocnc2CC2CC2)c(Cl)c1 2356159341 WPFPMEJGVAHIJR-UHFFFAOYSA-N 263.724 3.956 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(OCC)cc2)cc1 29955 BLZNVRXREZWXOR-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA Cc1ccc2ncnc(N[C@H]3CCCC[C@H]3C)c2c1 122898 OYPBDAPOKNRGEQ-OCCSQVGLSA-N 255.365 3.929 0 50 CHAA C[C@H](CN1CCC(N2CCCCC2)CC1)c1ccccc1 213389 UTHJUPZRZNYJEX-QGZVFWFLSA-N 286.463 3.740 0 50 CHAA COc1ccccc1NC(=O)c1c(C)oc2c1CCCC2 269300 JERPFCMFXQJZBS-UHFFFAOYSA-N 285.343 3.728 0 50 CHAA COC(CCN(C)C)(c1ccccc1)c1ccccc1 317908 DKZKNEZEUIHBKX-UHFFFAOYSA-N 269.388 3.528 0 50 CHAA O=C(Cc1cccs1)Nc1cccc(Cl)c1 363078 RTZYPCPHOITSSY-UHFFFAOYSA-N 251.738 3.583 0 50 CHAA CCN(CC)C(=O)Nc1ccc(Cl)c(Cl)c1 392851 XENORHLEQQVHAP-UHFFFAOYSA-N 261.152 3.867 0 50 CHAA C[C@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1 396441 LABSAYPVJHVXER-JTQLQIEISA-N 252.745 3.746 0 50 CHAA CCCC(=O)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 400461 LFHJNUCNZQKQJM-UHFFFAOYSA-N 289.162 3.784 0 50 CHAA CCC(=O)Nc1cc(NC(=O)c2cccs2)ccc1C 411186 XRLKJACNYJJOIA-UHFFFAOYSA-N 288.372 3.657 0 50 CHAA O=C(COc1ccc(Cl)cc1)NC1CCCCCCC1 443437 UNQWYOUYKCIMRQ-UHFFFAOYSA-N 295.810 3.948 0 50 CHAA Cc1cc(C(=O)Nc2cccc3ccccc23)co1 446272 GYXAEQNRKWUOIK-UHFFFAOYSA-N 251.285 3.994 0 50 CHAA O=Cc1ccc(OCc2ccccc2F)c(Cl)c1 586086 AQTUFFAHCFQVJH-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA COC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12 616507 DFBRNJXUGMDEBP-UHFFFAOYSA-N 295.338 3.740 0 50 CHAA O=C(NC(c1ccccc1)c1ccccc1)C1CCC1 999664 DZOYVVCJAAHPET-UHFFFAOYSA-N 265.356 3.692 0 50 CHAA O=C(Cc1cccs1)Nc1ccc(Cl)cc1F 1052093 CCAAUOBZSXERFT-UHFFFAOYSA-N 269.728 3.722 0 50 CHAA CCOC(=O)C[C@H](c1cccc(Cl)c1)n1cccc1 1393787 AVZVGPCQQVUHFR-CQSZACIVSA-N 277.751 3.684 0 50 CHAA Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1F 2822001 GNOZGNYDLILCCD-CYBMUJFWSA-N 287.334 3.849 0 50 CHAA CC(C)(C)NCCOc1cc(Cl)ccc1Cl 2930907 WGPGRZWKVHPOOS-UHFFFAOYSA-N 262.180 3.760 0 50 CHAA CCN(CC)CCCCCCOc1ccccc1OC 3106068 KQNVLYAQFHRWTM-UHFFFAOYSA-N 279.424 3.976 0 50 CHAA COc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 4008429 OMASLUDIWXPEHY-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA O=c1oc(/C=C/c2ccco2)nc2sc3c(c12)CCCC3 4134860 BJIISPHPCMICRX-BQYQJAHWSA-N 299.351 3.892 0 50 CHAA COc1cccc(-c2noc(COc3ccccc3C)n2)c1 4839980 WJDXHOABPFCHJY-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA O=C(Nc1ccc(Br)cc1Cl)C1CCC1 6260107 LRNMEMACMNJYEN-UHFFFAOYSA-N 288.572 3.841 0 50 CHAA COc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1 6484209 GSYCXDGNSNVUTA-UHFFFAOYSA-N 260.720 3.774 0 50 CHAA S=c1[nH]nc(CCc2ccccc2)n1-c1ccccc1 6534154 VXCWKKYFAOEINW-UHFFFAOYSA-N 281.384 3.715 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1cccc(C)c1 6731559 LBQKOLVBCKNFBP-UHFFFAOYSA-N 270.332 3.956 0 50 CHAA Cc1cn[nH]c1[C@H]1CCCN(CCCc2ccccc2)C1 12241261 WGGCWIRZQTYHCR-KRWDZBQOSA-N 283.419 3.530 0 50 CHAA CCc1[nH]c(-c2ccc(OC)cc2)nc1-c1ccncc1 14806850 MYKGURNPAUBQLJ-UHFFFAOYSA-N 279.343 3.710 0 50 CHAA in-vitro COc1ccccc1Oc1ncccc1CNC1CCCC1 15073932 YAMYUDUPMMUOJU-UHFFFAOYSA-N 298.386 3.915 0 50 CHAA Cc1ccccc1CS(=O)(=O)Nc1ccc(Cl)cc1 16579580 QZMPEBZODIPCFZ-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA COc1ccc(-c2cccc(-c3cc[nH]n3)c2)c(OC)c1 19148577 SEULBMBWSNVJSW-UHFFFAOYSA-N 280.327 3.761 0 50 CHAA OCc1cc(-c2ccc(Cl)c(Cl)c2)ccn1 32590420 LMPHNPVRJQGOLH-UHFFFAOYSA-N 254.116 3.548 0 50 CHAA COc1cc2c(cc1C)[C@H](c1sccc1C)CC(=O)N2 65380438 AIHIVSIDEYCNGM-GFCCVEGCSA-N 287.384 3.848 0 50 CHAA CC[C@H](C)NCc1cc(-c2ccccc2Cl)on1 65396531 NOSOIHMGTQTKTA-JTQLQIEISA-N 264.756 3.883 0 50 CHAA Cc1cc(C(=O)O)ccc1NC(=O)CC1=CCCCC1 110534276 IIBROJVLAQOTAI-UHFFFAOYSA-N 273.332 3.522 0 50 CHAA COc1cccc(Oc2ncccc2CN[C@H](C)C2CC2)c1 177367061 ORJOLNKOJPDUAO-CYBMUJFWSA-N 298.386 3.771 0 50 CHAA C[C@@H]1CCC[C@H](O[C@H](C)C(=O)N[C@H]2CC[C@H](C)CC2)C1 252515372 JBDXAQWWLGXLLM-QCODTGAPSA-N 281.440 3.665 0 50 CHAA CC(C)(C)c1nnc(CN[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)o1 253427652 AKHCCUCCVPGSQC-BWACUDIHSA-N 291.439 3.672 0 50 CHAA CCc1ccc([C@H]2CCN(C(=O)c3ccc(C)nc3)C2)cc1 293225380 CLKXCDRGSFLNKP-SFHVURJKSA-N 294.398 3.582 0 50 CHAA Cc1cc([C@H]2CCCN2Cc2csc(C)c2)on1 336215597 IZVPJYVEWWRZLL-CYBMUJFWSA-N 262.378 3.690 0 50 CHAA CCOc1ccnc(-c2cccc([C@@H](C)N3CCCC3)c2)n1 426517768 DKPIWASCCPCZCF-CQSZACIVSA-N 297.402 3.699 0 50 CHAA CCCn1nc(C)nc1[C@@]1(c2cccs2)CC1(C)C 1857667289 KOSZLUBJUWBDST-HNNXBMFYSA-N 275.421 3.774 0 50 CHAA Cc1cc(O)cc(NC(=O)[C@@H](CC(C)C)C(C)C)c1 1875271295 XKONEYXXEMTNQO-HNNXBMFYSA-N 263.381 3.957 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC2(CCC2)CC1 1875296971 XAGIDQIOINJURD-UHFFFAOYSA-N 297.761 3.672 0 50 CHAA Oc1ccc2c(-c3ccc4c(c3)OCCO4)ccc(F)c2n1 2325821368 JJRCCHRHQHZGJD-UHFFFAOYSA-N 297.285 3.518 0 50 CHAA Clc1cn2cc(-c3ccncc3Cl)ccc2n1 2325854637 NUFQVFNSXDIDCW-UHFFFAOYSA-N 264.115 3.703 0 50 CHAA C[C@@H](F)[C@H]1CCCN1C(=O)c1cc2c(s1)CC(C)(C)C2 2325873910 YKTWGZMZUNWVKX-ZYHUDNBSSA-N 295.423 3.836 0 50 CHAA CCN(CC)C(=O)c1ccccc1Oc1ccccc1 30174 JZCRWVZFWUXCMW-UHFFFAOYSA-N 269.344 3.961 0 50 CHAA COc1cccc(OC)c1C(=O)Nc1cccc(Cl)c1 101466 HBMTWNAYKHIIOX-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA C1=CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 217215 ODPBLKSOTZBQHW-UHFFFAOYSA-N 276.383 3.642 0 50 CHAA Cc1ccc(Cn2c3ccccc3n3cc(C)nc23)cc1 241456 OXGYARYQJRITRJ-UHFFFAOYSA-N 275.355 3.954 0 50 CHAA COc1ccccc1NC(=O)O[C@H]1CCCC[C@H]1C 396516 NAPJGNIEIAQPDH-YPMHNXCESA-N 263.337 3.822 0 50 CHAA CCc1cccc(CC)c1NC(=O)NCc1cccnc1 397305 KVDDHQYGXIWVPQ-UHFFFAOYSA-N 283.375 3.528 0 50 CHAA Cc1cccc(NC(=O)Nc2ccc(C(=O)O)cc2)c1C 397434 ZGLMHDKAKFUDFK-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA Fc1ccc(NC(=S)N2N=CC[C@@H]2c2ccccc2)cc1 536983 QEIBHTVPODJYPT-OAHLLOKOSA-N 299.374 3.955 0 50 CHAA CCOc1ccccc1CNc1nc2ccccc2n1C 620601 MMNTVKDITYUZPU-UHFFFAOYSA-N 281.359 3.584 0 50 CHAA COc1ccccc1NC(=O)CCCOc1ccccc1C 1772478 MENXGLYRCADPIS-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA CCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1 2885400 COXHKMWIAKXTDV-UHFFFAOYSA-N 297.354 3.822 0 50 CHAA Cc1ccc(SCCNC(=O)c2ccccc2C)cc1 2982043 LLMDWTACMMKLGT-UHFFFAOYSA-N 285.412 3.826 0 50 CHAA COCCNCCCOc1ccc(Cl)cc1C(C)(C)C 3003590 GZNMGOVWUNLYDG-UHFFFAOYSA-N 299.842 3.642 0 50 CHAA CCc1nnc(S)n1-c1ccc([C@H](C)CC)cc1 6395546 DXHIXSNZJGMEKW-SNVBAGLBSA-N 261.394 3.632 0 50 CHAA Cc1cccc(CC(=O)NCc2ccccc2Cl)c1 6725869 VXRUIZLLSCLPOG-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA CCOc1ccccc1NC(=O)N1CCCC[C@@H]1CC 6730728 AVKPNAHOMZPYOW-ZDUSSCGKSA-N 276.380 3.882 0 50 CHAA CC(C)C(NC(=O)Cc1ccc(Cl)cc1)C(C)C 10357228 FZDJHLKNSQVYFO-UHFFFAOYSA-N 267.800 3.679 0 50 CHAA Oc1cc(C(F)(F)F)nc2c(OC(F)(F)F)cccc12 15923738 NPILHDIBEBFVPW-UHFFFAOYSA-N 297.154 3.858 0 50 CHAA CC(C)(C)c1ccc(-c2cncc(C(=O)O)c2)cc1 16947804 AHWIXPRHCJGVLC-UHFFFAOYSA-N 255.317 3.744 0 50 CHAA in-vitro C[C@@H]1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1 18276507 BXLKPLDFHGMOBF-SNVBAGLBSA-N 296.395 3.776 0 50 CHAA Fc1ccc([C@@H](OC2CCNCC2)c2ccccc2)cc1 38527504 DTPGQEJIMZFSOC-SFHVURJKSA-N 285.362 3.684 0 50 CHAA CC(C)CCN(CCC(C)C)C[C@H]1CCCCCN1 39706272 FHUGWLMGVKKUOL-QGZVFWFLSA-N 268.489 3.913 0 50 CHAA CC[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCOC 55403856 BRHQOPVCTKTDOR-LBPRGKRZSA-N 283.799 3.504 0 50 CHAA C/C=C(\C)c1c(-c2ccccc2)ncn1[C@@H]1CCNC1 65380276 DHKPDMZXVPQYBR-JMFZVXOESA-N 267.376 3.508 0 50 CHAA Cc1cccc(NC(=O)N(C)[C@H](C)c2cccs2)n1 181834320 IKRSSKQFNNVQST-LLVKDONJSA-N 275.377 3.676 0 50 CHAA CC1(C)CC2(CC2)c2cc(C=O)cc(C3CC3)c2O1 222973482 ZOBNEOZRDGHHTP-UHFFFAOYSA-N 256.345 3.969 0 50 CHAA CCN(C)[C@H](c1ccccc1)c1nc(-c2ccsc2)no1 252508015 XAHVPJDHRKOQPP-CQSZACIVSA-N 299.399 3.839 0 50 CHAA CC(C)Cn1cc(N[C@H]2CCCc3ccc(O)cc32)cn1 281033252 PJBAATZNZIRWPF-KRWDZBQOSA-N 285.391 3.734 0 50 CHAA CN(Cc1cccc(C(F)(F)F)c1)Cc1ccccn1 298784961 VTUXQMPIXPRYPH-UHFFFAOYSA-N 280.293 3.732 0 50 CHAA C[C@@H](c1noc(-c2cc(O)ccc2C(F)(F)F)n1)C1CC1 346763531 KQMFQPFBVATHME-SSDOTTSWSA-N 298.264 3.975 0 50 CHAA Cc1cccc(C(=O)N[C@H](CC(C)(C)C)c2cccnc2)n1 670464650 FDXFNRBZSBTOIA-MRXNPFEDSA-N 297.402 3.692 0 50 CHAA CN(C)C(=O)c1ccc(-c2cnc3cc(F)ccc3c2)cc1 1239797964 ARRAQKQCQXZFEM-UHFFFAOYSA-N 294.329 3.743 0 50 CHAA CC(C)Cc1cc(CNc2ncc(Cl)cc2F)on1 1529191357 XHUOKIQJGKQDSP-UHFFFAOYSA-N 283.734 3.673 0 50 CHAA CC[C@@H]1COCc2nnc(-c3cc(Cl)ccc3Cl)n21 1772804195 JBHPJKYUNLJEPG-SECBINFHSA-N 298.173 3.733 0 50 CHAA c1ccc(Nc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)cc1 1875381158 LZWBCQYGRFHEGZ-RXVVDRJESA-N 294.398 3.903 0 50 CHAA C[C@H](F)[C@H]1CCCN1C(=O)c1cc2c(s1)CC(C)(C)C2 2325873907 YKTWGZMZUNWVKX-CMPLNLGQSA-N 295.423 3.836 0 50 CHAA Cc1ccc(C)c(CSC[C@H]2[C@H]3COCC[C@H]32)c1 2325875324 NSACDXITZAUVGF-OWCLPIDISA-N 262.418 3.819 0 50 CHAA Cn1c(CC(=O)O)c(Sc2ccccc2)c2ccccc21 60429 BOALVBYVTVEEQS-UHFFFAOYSA-N 297.379 3.957 0 50 CHAA C[C@@H]1S[C@H](c2ccccc2)N(Cc2ccccc2)C1=O 208570 XCLUQWGMVIXYIU-SUMWQHHRSA-N 283.396 3.849 0 50 CHAA COc1cccc(CN[C@H]2CCCc3ccccc32)c1 263008 SXHRESMDGYRFLU-SFHVURJKSA-N 267.372 3.862 0 50 CHAA S=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1 282157 OISAMYRWTWEYHW-UHFFFAOYSA-N 295.411 3.697 0 50 CHAA C[C@H](NC(=O)C1CCCC1)c1ccc(Br)cc1 306703 UDJWMOZVZIAVLX-JTQLQIEISA-N 296.208 3.817 0 50 CHAA Cn1c(SCc2ccc(F)cc2)nnc1-c1ccco1 416138 KHRBCCBBHNQLGX-UHFFFAOYSA-N 289.335 3.507 0 50 CHAA CC[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 442640 HIRMETZNORLAHV-MRXNPFEDSA-N 271.335 3.636 0 50 CHAA S=C(Nc1ccc(Br)cc1)N1CCCCC1 472898 LWHTZOGADQQBMI-UHFFFAOYSA-N 299.237 3.632 0 50 CHAA CCOC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 473746 DADUXDNPULCXQV-UHFFFAOYSA-N 289.375 3.772 0 50 CHAA COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2 859808 DCVVNDTUMUUPBX-UHFFFAOYSA-N 299.345 3.965 0 50 CHAA O=C(CCSc1ccccc1)Nc1ccc(Cl)cn1 1059796 VYKPAZVBTZRUMM-UHFFFAOYSA-N 292.791 3.856 0 50 CHAA COc1cccc(NC(=O)CCCOc2ccc(C)cc2)c1 1773326 FQFKKBBVUAMFNA-UHFFFAOYSA-N 299.370 3.801 0 50 CHAA Cc1cc(C)c(C)c(OCCCN2CCCCC2)c1 2494211 FCKQWGQVPAJPHK-UHFFFAOYSA-N 261.409 3.867 0 50 CHAA Cc1cc(C)nc(SCCOc2ccccc2Cl)n1 2503976 ARSHQWGPISJACB-UHFFFAOYSA-N 294.807 3.918 0 50 CHAA CCCCOC(=O)P(=O)(OC(C)C)OC(C)C 3130295 ZFBZIYNGDBWMCY-UHFFFAOYSA-N 266.274 3.966 0 50 CHAA c1coc(CNc2ncnc3c2oc2ccccc23)c1 4337314 WVWBCYNXECAQGJ-UHFFFAOYSA-N 265.272 3.581 0 50 CHAA CC(C)(C)c1ccc(-c2cc(C3CCNCC3)n[nH]2)cc1 8557535 WNEDVXWAGFHGLS-UHFFFAOYSA-N 283.419 3.841 0 50 CHAA CC(C)NCc1ccc(OCc2ccccc2)cc1 10435797 GJFHHAVVENAMHT-UHFFFAOYSA-N 255.361 3.764 0 50 CHAA Cc1ccccc1-c1cccc([C@@H]2NCCc3[nH]cnc32)c1 65488562 NYVPJLRRQHNJGA-SFHVURJKSA-N 289.382 3.620 0 50 CHAA Cc1cc(CN(C)[C@@H](C)c2ncc(-c3ccccc3)o2)no1 152151130 JNDVUCLMGJBHAY-ZDUSSCGKSA-N 297.358 3.831 0 50 CHAA COCc1cc(CN(C)Cc2ccsc2)ccc1OC 215690637 FKOYAUUXWBZMHU-UHFFFAOYSA-N 291.416 3.535 0 50 CHAA CC(=O)c1cc(CN(C)Cc2cc(C)cc(C)n2)cs1 216119048 SAFKKDUXTCKLHO-UHFFFAOYSA-N 288.416 3.595 0 50 CHAA Cc1ccc(-c2cnn([C@@H]3CCCCO3)c2)c(C)c1 426597313 XXSPUVYSHPGHFP-INIZCTEOSA-N 256.349 3.866 0 50 CHAA O=[S@](Cc1ncc(Cl)cc1Cl)c1cccs1 163673516 YXNLVUNEUGQWKE-INIZCTEOSA-N 292.212 3.758 0 50 CHAA C[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)[C@@H]1O 239305971 GGCLDJYYOISOSI-BUSDAAPNSA-N 281.399 3.705 0 50 CHAA CN(CCC1(O)CCCC1)Cc1ccc2cc(O)ccc2c1 97657257 RAWWHWLECLYLRG-UHFFFAOYSA-N 299.414 3.672 0 50 CHAA c1ccc([C@H]2CC[C@H](c3nc(-c4ncccn4)no3)C2)cc1 624446253 GXEXJJCWJNVMMR-KBPBESRZSA-N 292.342 3.578 0 50 CHAA CC(C)NCc1c(Cl)cccc1Br 261493450 BIDKYLRHVTUYAO-UHFFFAOYSA-N 262.578 3.601 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)N(C)CC2CCC2)cc1 599832081 FZHVHZLTSOUMOB-CYBMUJFWSA-N 277.433 3.734 0 50 CHAA CN(C(=O)Nc1cccc2nc(C(F)F)sc12)C1CC1 1775998482 DYXMZZYGNXBXTC-UHFFFAOYSA-N 297.330 3.860 0 50 CHAA CC(C)CO[C@@H]1C[C@H](OC(=O)C2CCCC2)C1(C)C 170634860 KRXWKNXCPREILP-KGLIPLIRSA-N 268.397 3.560 0 50 CHAA Cc1nccc(-c2ccc(Cl)cc2F)c1C(=O)O 216690638 HVEAUNUTHOQPFG-UHFFFAOYSA-N 265.671 3.548 0 50 CHAA CCc1c(C)nn(C)c1NC(=O)c1ccc2oc(C)cc2c1 1529106361 NJNIOWBLZXDSJT-UHFFFAOYSA-N 297.358 3.598 0 50 CHAA CC(C)Oc1cccc(C(=O)Nc2cnn(C(C)C)c2)c1 1529144140 NYGRIQGQZRSQSE-UHFFFAOYSA-N 287.363 3.504 0 50 CHAA Cc1ccc(NC(=O)c2ccc(O)cc2)cc1Cl 19837957 DRIPYVKQELVVGV-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA Cc1ccccc1CC[C@@H]1CCCN(Cc2[nH]cnc2C)C1 12316635 NNVMXJYTVORANY-KRWDZBQOSA-N 297.446 3.871 0 50 CHAA Cc1cc(C)c(C2=NO[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c(C)c1 169295148 WKLZNTYMDOPBSE-GZIXRCOHSA-N 255.361 3.761 0 50 CHAA in-vitro CCCc1cnc(NCc2c(C)nc3ccccn23)s1 351784261 XRVDJXRUBWVYFF-UHFFFAOYSA-N 286.404 3.664 0 50 CHAA C[C@H](NCCC1=CCCCC1)c1cccc(-n2cnnc2)c1 924527779 JOFVYGNJKSUGIE-HNNXBMFYSA-N 296.418 3.808 0 50 CHAA O[C@]1(CCNCc2ccc3c(c2)CCCC3)C[C@H]2CC[C@H]1C2 1461543140 WLLGYTNBCTZXAC-RYGJVYDSSA-N 299.458 3.596 0 50 CHAA Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 35520 JCVJNENIDCXHSS-UHFFFAOYSA-N 292.216 3.719 0 50 CHAA O=c1cc(-c2ccccc2)c2cc(Cl)c(O)cc2o1 146729 TUQNFQUMZKUALD-UHFFFAOYSA-N 272.687 3.819 0 50 CHAA in-vitro CCCc1noc2c1C(=O)C[C@H](C[C@@H](C)SCC)C2 196761 OLHVLKQRRXYHLZ-MNOVXSKESA-N 281.421 3.904 0 50 CHAA CCCn1c([C@@H](O)c2ccc(C)cc2)nc2ccccc21 233958 JHGYDWJQXBVLNU-KRWDZBQOSA-N 280.371 3.836 0 50 CHAA C[C@@H](/C=C/c1ccccc1)OC(=O)c1ccccc1C(=O)O 402106 GCKJZRTZJCMNQL-YLSINNKHSA-N 296.322 3.644 0 50 CHAA O=C(/C=C/c1cccc(Cl)c1)NCc1cccs1 461357 PXQUQJWVFJRPII-VOTSOKGWSA-N 277.776 3.731 0 50 CHAA Cc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1 570052 RXKXFEHLJKONPB-UHFFFAOYSA-N 280.371 3.848 0 50 CHAA O=C(Nc1cccnc1)c1csc2ccccc12 1053734 FABQZRYCVJWCLS-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA Cc1cccc(NC(=O)c2c(N)sc3c2CCCC3)c1 1196454 REZVJXLAYIAXCQ-UHFFFAOYSA-N 286.400 3.770 0 50 CHAA Cc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1 2165365 FWHYSYZWOFUAAH-UHFFFAOYSA-N 290.384 3.688 0 50 CHAA O=C(O)c1csc(Nc2ccc(Cl)cc2Cl)n1 2528920 VNHCBUKRBYDTBA-UHFFFAOYSA-N 289.143 3.892 0 50 CHAA COc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 3897316 CCMPPBOTMXZGKK-UHFFFAOYSA-N 299.414 3.641 0 50 CHAA biogenic O=C(O)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1 4302827 NKGXTAPQUUOJCZ-UXBLZVDNSA-N 291.306 3.809 0 50 CHAA Cc1ccc(NC(=O)Nc2ccccn2)cc1Cl 4542387 ORPBERMLRZCXSU-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA CC(C)NC(=O)c1c(N)sc2c1CC[C@@H](C(C)(C)C)C2 6563960 BKXIKQLSJPQYOO-SNVBAGLBSA-N 294.464 3.620 0 50 CHAA Fc1cc(Cl)c(-c2nc(-c3ccncc3)no2)cc1F 6701537 WHAAWYCTKYEZJQ-UHFFFAOYSA-N 293.660 3.730 0 50 CHAA Cc1ccc(F)cc1NC(=O)Nc1ccccc1F 6725393 PFQHJEJINFDHSY-UHFFFAOYSA-N 262.259 3.917 0 50 CHAA CC(C)c1cc(C(=O)N[C@@H](C)c2ccncc2)cs1 12382873 BBLJBOCBJVOSCX-NSHDSACASA-N 274.389 3.758 0 50 CHAA O=C(c1ccc(Cl)cc1F)N1CCc2ccccc21 15580167 PACGQOFGYHBCMF-UHFFFAOYSA-N 275.710 3.682 0 50 CHAA CCC(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1C 36567066 TUOHCSNJQLODQT-UHFFFAOYSA-N 296.370 3.525 0 50 CHAA COc1cc(Cl)ccc1-c1ccccc1C(=O)O 65339809 UJXHLFMAPXKPKY-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro CC(C)N(CCCc1ccccc1)C(=O)c1cccc(N)c1 71759607 JJAHCXIXDFLHCR-UHFFFAOYSA-N 296.414 3.752 0 50 CHAA O=C(c1cccnc1)N1CCCC[C@H]1c1ccc(F)cc1 77504649 APKUPJDGDPVGGK-INIZCTEOSA-N 284.334 3.588 0 50 CHAA CC(C)c1nn(C)cc1-c1ccc(C(=O)O)cc1Cl 149104134 ZSAVRNNBUORCKO-UHFFFAOYSA-N 278.739 3.562 0 50 CHAA O=C(O)/C=C/c1csc(/C=C/c2cccc(F)c2)n1 170617531 HJZCQYCRMRCIEI-YDFGWWAZSA-N 275.304 3.550 0 50 CHAA FC(F)(F)c1ccc(N2CCC[C@@H]2c2cccs2)nn1 179968937 LBISQKZCGYGHIV-SECBINFHSA-N 299.321 3.898 0 50 CHAA Cc1cc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c(C)s1 230052367 JDTDHCMETNOFLH-QEJZJMRPSA-N 293.432 3.583 0 50 CHAA CC[C@H](C)[C@H](C)NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 242273650 YERZNMWMTIBPCC-NDTOZGPPSA-N 278.440 3.545 0 50 CHAA C[C@@H]1CCN(Cc2cscn2)[C@@H](c2ccco2)C1 247687895 VJKUZCRYJDKHIE-DGCLKSJQSA-N 262.378 3.709 0 50 CHAA Clc1ccc(COc2ccncc2)c2ncccc12 252500923 TZJXVCLMCDATIB-UHFFFAOYSA-N 270.719 3.862 0 50 CHAA C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CC[C@H]2O)CC(=O)CC4 263593257 BAZGVDKAIHZPOH-ICUGJSFKSA-N 274.404 3.633 0 50 CHAA Cc1ccsc1-c1nc([C@@H]2CCOC2)cs1 273867268 JTWNAQQMVAJKST-SECBINFHSA-N 251.376 3.684 0 50 CHAA C[C@H](c1noc(-c2cc(O)ccc2C(F)(F)F)n1)C1CC1 346763532 KQMFQPFBVATHME-ZETCQYMHSA-N 298.264 3.975 0 50 CHAA CC[C@H](C)n1ncc(NC(=O)C(C)(C)C2CCC2)c1C 451152676 YHYYWYYWWKKSGB-NSHDSACASA-N 277.412 3.927 0 50 CHAA CC(C)C[C@@H](C(=O)Nc1ccc2nc[nH]c2c1)n1cccc1 575444499 KZVKXILALQEAHT-INIZCTEOSA-N 296.374 3.590 0 50 CHAA CCCCc1ncc(CN(C)Cc2sccc2C)[nH]1 1506417493 KPXJZJBNLOOIRN-UHFFFAOYSA-N 277.437 3.754 0 50 CHAA Cc1scnc1[C@H](C)n1ccnc1-c1ccc(O)cc1 1875249468 UYCIBEUCXRMQOG-JTQLQIEISA-N 285.372 3.630 0 50 CHAA COc1ccc(NC(=O)c2ccccc2)cc1Cl 128527 YCUAHMHSLXAEPP-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA Clc1ccc(CSc2cn3c(n2)CCC3)cc1 227358 UDPSJSXSZKJVPM-UHFFFAOYSA-N 264.781 3.775 0 50 CHAA O=C(O)[C@@]1(c2ccccc2)CC[C@H](Nc2ccccc2)C1 295340 HTLWNNFFJOTFAH-WMZOPIPTSA-N 281.355 3.674 0 50 CHAA COc1ccc2c(c1)C(=O)CC[C@@H]2c1ccccc1 318323 OLIXIHPGDIGWKG-CQSZACIVSA-N 252.313 3.804 0 50 CHAA Cc1c(Cl)cccc1NC(=O)COc1ccccc1 363003 DKKURQBHFDKRLU-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA CCC[C@@H](C)C(=O)Nc1ccc(Br)cc1 373204 XXFSEOBBVPLWPM-SECBINFHSA-N 270.170 3.824 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)C[C@H](C)C1 474649 QCNNTQWBCZSCQU-RYUDHWBXSA-N 295.810 3.532 0 50 CHAA COc1ccc(NC(=S)Nc2cccc(OC)c2)cc1 618658 RAINPZLSOSMKNR-UHFFFAOYSA-N 288.372 3.513 0 50 CHAA Cc1ccc(O)c(NC(=O)Cc2ccc(Cl)cc2)c1 1074931 FMVQDLXHNBLOHB-UHFFFAOYSA-N 275.735 3.535 0 50 CHAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)O)c2c1 2521466 TZORFOZZBMQHCM-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA CCN(CC)CCOCCOc1ccc2ccccc2c1 2895684 WTNPNQGVNYSLNN-UHFFFAOYSA-N 287.403 3.577 0 50 CHAA COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccccc3C(=O)C[C@H]12 3959625 VLZCYMUKCICBKI-RYQLBKOJSA-N 286.371 3.510 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1 4806449 MNXIDNVUZOCFJA-INIZCTEOSA-N 271.335 3.577 0 50 CHAA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1F 6703898 LROMGTCHPQQPDF-MRXNPFEDSA-N 287.334 3.930 0 50 CHAA CCCOc1ccc(Nc2cc(C)nc(C)n2)cc1 8614922 VHRTVVVGHIUHDN-UHFFFAOYSA-N 257.337 3.626 0 50 CHAA Cc1nnc(-c2cccc([C@H](C)N3CCCC3)c2)s1 65490241 HNPCOQQUIDRFMK-NSHDSACASA-N 273.405 3.670 0 50 CHAA CCC[C@](OC(=O)CC)(c1ccccc1)[C@@H]1CCN(C)C1 71772259 VCMZAYBZVOWQJQ-AEFFLSMTSA-N 289.419 3.587 0 50 CHAA Cc1ccc([C@H](NC(=O)[C@@H]2C[C@H]2C)c2ccccc2)cc1 241774166 RNPPWNQPHOBLCG-ZTFGCOKTSA-N 279.383 3.857 0 50 CHAA Cc1c(-c2ccccc2)[n+](=O)c(-c2ccccc2)c(C)n1O 136845998 GYHJVBSPBPDASB-UHFFFAOYSA-N 293.346 3.591 0 50 CHAA C[C@@H](Nc1nc(N(C)C)nc2ccccc12)c1ccccc1 41153721 CYLRCQLZEMBZKV-CYBMUJFWSA-N 292.386 3.869 0 50 CHAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2nc(C)c[nH]2)C1 91966006 RQPIOCUGKMKFBF-KRWDZBQOSA-N 289.423 3.593 0 50 CHAA Cc1nnc([C@H](C)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)o1 183641806 HCULHIJYTYTXLU-VKZOAXOMSA-N 289.423 3.634 0 50 CHAA CSC(C)(C)C[C@@H](C)NCc1ccc2nsnc2c1 824870999 JYPQHODCOPQPDU-SNVBAGLBSA-N 295.477 3.701 0 50 CHAA CC(=O)N1CCC[C@@H]1c1noc(-c2ccc(C(C)C)cc2)n1 867073013 CZGIBXATDFHPSG-OAHLLOKOSA-N 299.374 3.543 0 50 CHAA COc1ccccc1-c1nnc(C[C@H](C)c2ccco2)o1 1875279074 QVTHTWQUYVQRLZ-NSHDSACASA-N 284.315 3.684 0 50 CHAA c1cnnc(CN2Cc3ccccc3-c3ccccc3C2)c1 1875336813 HZGGCHNRHBFLRU-UHFFFAOYSA-N 287.366 3.659 0 50 CHAA O=C1NCCc2ccc(-c3ccccc3C3CCC3)cc21 1875387047 LHZFKYQZTBHZJX-UHFFFAOYSA-N 277.367 3.907 0 50 CHAA CC[C@H](N[C@@H]1CCCOC1)c1sccc1Cl 883187817 XDXBBPKJLPXBLB-KOLCDFICSA-N 259.802 3.621 0 50 CHAA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 44962997 RSIHSRDYCUFFLA-QSMSVPEVSA-N 286.415 3.655 0 50 CHAA CCN(CCc1ccccn1)Cc1ccc2ncccc2c1 769035150 VWKKIZPUVSMFFZ-UHFFFAOYSA-N 291.398 3.694 0 50 CHAA CCc1ccc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)o1 5032656 SPTWXRJNCFIDRQ-ZHACJKMWSA-N 283.327 3.697 0 50 CHAA in-vitro C[C@@]12C[C@@H]1CN(c1ccnc3cc(Cl)ccc13)C2 1772806277 BAFWXHPEXYTGSC-BMIGLBTASA-N 258.752 3.734 0 50 CHAA COc1ccccc1CNC(=O)c1cc2cc(C)ccc2o1 12274832 RLTIEFNEPVBJQZ-UHFFFAOYSA-N 295.338 3.680 0 50 CHAA Cc1conc1CN[C@H](c1ncccc1C)C(C)(C)C 934287850 PNBAYUVSPWIMAF-OAHLLOKOSA-N 273.380 3.563 0 50 CHAA Cc1n[nH]c(C)c1CCCN[C@@H]1CCCC(C)(C)C1 67678748 TXABIQCLNMLZEP-CQSZACIVSA-N 263.429 3.518 0 50 CHAA O=C(CCc1ccccc1)Nc1ccc(F)c(F)c1 30714 KEVKIDBZINYEKS-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA O=C(c1cccc2ccccc12)n1cnc2ccccc21 315682 GWJDRDKXAHFYRU-UHFFFAOYSA-N 272.307 3.878 0 50 CHAA COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C 374025 FOMRZDQEPYLFFG-CSKARUKUSA-N 298.338 3.680 0 50 CHAA O=C(Nc1nncs1)c1sc2ccccc2c1Cl 434001 XQNLBXVCJZDZQX-UHFFFAOYSA-N 295.776 3.659 0 50 CHAA COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)cc1 446107 KMKUROJUXGMWGH-UHFFFAOYSA-N 282.295 3.686 0 50 CHAA O=C(CCC1CCCCC1)NCc1cccs1 474415 OTEFSTREWPUWLO-UHFFFAOYSA-N 251.395 3.725 0 50 CHAA Fc1cccc(-c2nnc(-c3cccc(F)c3)o2)c1 1580845 ROYCICSWSRZMRS-UHFFFAOYSA-N 258.227 3.682 0 50 CHAA CC(C)(Oc1ccc(-c2ccccc2)cc1)C(=O)O 1605533 JSVVPNWVEKYXKU-UHFFFAOYSA-N 256.301 3.596 0 50 CHAA CCOc1ccc(C(=O)NCc2ccccc2)cc1Cl 2868495 HVOOBBKOULLQOI-UHFFFAOYSA-N 289.762 3.669 0 50 CHAA O=C(CCCc1ccccc1)NC1C2CC3CC(C2)CC1C3 2878290 DXDYPUNADFHEPG-UHFFFAOYSA-N 297.442 3.950 0 50 CHAA CC(C)(C)SCCNC(=O)CCSc1ccccc1 2989399 NPHYACLBXYBTLU-UHFFFAOYSA-N 297.489 3.817 0 50 CHAA CC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCCC1 4750250 XDLPYLBXDSGFIS-AWEZNQCLSA-N 281.783 3.510 0 50 CHAA CC[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1C 8041329 CNZRFKJYPRWOTL-HNNXBMFYSA-N 287.334 3.930 0 50 CHAA C[C@@H](Oc1ccccc1Cl)C(=O)NC1CCCCCC1 12380596 PGRIRZITAATLHW-GFCCVEGCSA-N 295.810 3.946 0 50 CHAA Cc1ccc2c(C)c(C(=O)NCc3ccccc3)oc2c1 16391713 KGJYJTILHLAQEM-UHFFFAOYSA-N 279.339 3.980 0 50 CHAA O[C@@H](c1ccccc1Cl)C(Cl)(Cl)Cl 16889932 CFMLFQVQUCIPIX-ZETCQYMHSA-N 259.947 3.744 0 50 CHAA COc1cccc(NC(=O)[C@@H]2[C@H]3C=CCCCC[C@@H]23)c1 18272638 PGDMXBZVARMRRJ-ARFHVFGLSA-N 271.360 3.626 0 50 CHAA CCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19536269 XPEAQMFGWXPDJU-UHFFFAOYSA-N 296.414 3.616 0 50 CHAA Clc1ccc(OCCCCCn2ccnc2)cc1 23115438 XOFONTIFDJBJDJ-UHFFFAOYSA-N 264.756 3.786 0 50 CHAA CCC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1N(C)C 95512606 APNLMZZIMWZFKQ-MLGOLLRUSA-N 298.833 3.641 0 50 CHAA CCCCC[C@H](C(=O)c1ccc(OC)cc1)N1CCCC1 96032894 HYDJQOYJALXHLU-QGZVFWFLSA-N 289.419 3.923 0 50 CHAA in-vitro COC(=O)c1ccc(-c2cc(F)cc(F)c2)c(F)c1 97757206 XWXCOAVEEULQES-UHFFFAOYSA-N 266.218 3.558 0 50 CHAA N[C@@H](c1cccc(Cl)c1)c1ccc(C(F)(F)F)cn1 136803123 YDYSRPIOYDFCSU-LBPRGKRZSA-N 286.684 3.802 0 50 CHAA COCC[C@H]1CCCN(Cc2[nH]c3ccccc3c2C)C1 215454677 XWQZEVAHIAWRPI-OAHLLOKOSA-N 286.419 3.725 0 50 CHAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@@H](O)[C@]12O 257356184 GPRSOKWELPYPCU-PPXQIISCSA-N 292.463 3.895 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@@H]1C[C@@H]1c1ccccc1 263490627 ILBXARWLMOXZGW-JCECYMMASA-N 299.414 3.508 0 50 CHAA CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)SC 298395463 GKOSLJWOKNVXSW-GHMZBOCLSA-N 251.395 3.890 0 50 CHAA CC(=O)c1ccccc1C(=O)N1Cc2ccccc2[C@H]1C 334435735 PBLNFABMFOEHKB-GFCCVEGCSA-N 279.339 3.606 0 50 CHAA CC(C)(C)OC(=O)NC1(c2ccc(Cl)nc2)CCC1 382673615 HBMCLYVUBJJSHQ-UHFFFAOYSA-N 282.771 3.639 0 50 CHAA Cc1ccccc1[C@@H](C)NC(=O)c1ccccc1CN(C)C 433123527 VHDVXJMSUJCALK-OAHLLOKOSA-N 296.414 3.548 0 50 CHAA CSCc1ccc(-c2ncnn2Cc2cccc(C)c2)o1 824920104 OWLZQIRHXJUEJJ-UHFFFAOYSA-N 299.399 3.758 0 50 CHAA Cc1cc(N2C[C@H]3C[C@]3(C)C2)nc2cc3c(cc12)CCC3 1775981477 VHAMEOUVEYSEBM-DNVCBOLYSA-N 278.399 3.878 0 50 CHAA Cc1ccc(N2CCC[C@@H](c3c[nH]c4ccccc34)C2)nn1 1875294178 CKULMWQMSLQPDH-CQSZACIVSA-N 292.386 3.650 0 50 CHAA CC[C@H](CO)N(C)Cc1cccc(-c2ccccc2C)c1 2325874994 CVJLFUKFGQBLID-GOSISDBHSA-N 283.415 3.865 0 50 CHAA CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 128451 QHHXICYRDWQUCF-UHFFFAOYSA-N 287.334 3.967 0 50 CHAA Cc1cccc(C)c1NC(=O)/C=C/c1ccc2c(c1)OCO2 443994 YQZINRYUGXBIME-VQHVLOKHSA-N 295.338 3.684 0 50 CHAA CCOc1nc(-c2ccccc2)ccc1-c1noc(CC)n1 498713 FXJDWJXRFIVZHM-UHFFFAOYSA-N 295.342 3.760 0 50 CHAA CN(c1ccc(O)cc1)c1nc(-c2ccccn2)cs1 613583 OXXRMKKAGJYBBX-UHFFFAOYSA-N 283.356 3.679 0 50 CHAA Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1 1397695 BCRGADIVYUGOKJ-OAHLLOKOSA-N 298.773 3.656 0 50 CHAA Cc1snc2sc(C(=O)c3ccc(F)cc3)c(N)c12 1398263 MVDYHKVSSGAAOI-UHFFFAOYSA-N 292.360 3.619 0 50 CHAA Cc1cccc(OCCCOc2ccc(C=O)cc2)c1 2873666 HXFNMSJXJWSLCF-UHFFFAOYSA-N 270.328 3.655 0 50 CHAA COc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1 2889955 FXEHMOAMSMBWCA-UHFFFAOYSA-N 293.269 3.549 0 50 CHAA c1ccc(-c2nc(CSc3ncccn3)cs2)cc1 6742035 UOFJARDSEYJTHA-UHFFFAOYSA-N 285.397 3.892 0 50 CHAA O=C(O)C[C@H](c1ccccc1)c1ccc(Cl)cc1 11628960 CQGBVRBAVJLFOM-CQSZACIVSA-N 260.720 3.947 0 50 CHAA O=C(O)c1sc(-c2ccco2)nc1-c1ccccc1 12760864 ISOKSHFZZCNJOR-UHFFFAOYSA-N 271.297 3.768 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Cc2ccc(F)cc2)cc1C 13328777 RGKDSFAPWKCVTA-CQSZACIVSA-N 285.362 3.862 0 50 CHAA CCc1noc([C@H](C)N[C@@H](C)Cc2ccc(Cl)cc2)n1 20598756 DFIUWZSFFNEWFE-QWRGUYRKSA-N 293.798 3.567 0 50 CHAA CCCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2)no1 35511330 AXCSDRFMTHIATR-MRXNPFEDSA-N 299.374 3.996 0 50 CHAA Cc1nc(Cn2ccnc2-c2sccc2C)cs1 71762223 YJMSDFOIZGGQCC-UHFFFAOYSA-N 275.402 3.733 0 50 CHAA CC(C)c1nc(CN(C)C(=O)[C@@H]2CC=CCC2)cs1 82146162 ZOJWMBNWUNMADY-GFCCVEGCSA-N 278.421 3.581 0 50 CHAA C[C@H](NCCc1c[nH]c2ccccc12)c1nccs1 86507935 CFKNXLDTVWWQQG-NSHDSACASA-N 271.389 3.518 0 50 CHAA c1ccc(Oc2ccc(CCn3ccnc3)cc2)cc1 91643892 RNJGSNJFTCCONG-UHFFFAOYSA-N 264.328 3.918 0 50 CHAA COc1ccc(-c2ccc(C(=O)NC3CC3)cc2)c(C)c1 96135732 WPLKSSGVUYPBFM-UHFFFAOYSA-N 281.355 3.563 0 50 CHAA Cc1cc(-c2ccc(CN3CCCCC3)cn2)ccc1O 97347129 CMTPMZMMTFQOSK-UHFFFAOYSA-N 282.387 3.749 0 50 CHAA CCC1(NC(=O)N[C@@H]2CCCc3sccc32)CCC1 136642872 LGARXWZEOXPIJX-GFCCVEGCSA-N 278.421 3.757 0 50 CHAA C[C@@H]1CCCCN(C(=O)c2ccc3ncsc3c2)C1 184387301 QZRZVSNCCADEPI-LLVKDONJSA-N 274.389 3.559 0 50 CHAA Fc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1 201271927 XYEAVYBVCUHXKA-UHFFFAOYSA-N 281.501 3.702 0 50 CHAA COC(=O)CCCCN1CCC[C@H]1c1cccc(C)c1C 225514148 HZAZAXCAZLKAHQ-KRWDZBQOSA-N 289.419 3.784 0 50 CHAA CCN(C(=O)c1ccco1)c1ccc(Cl)cc1F 225656893 AWCOOMQQEAAUIF-UHFFFAOYSA-N 267.687 3.739 0 50 CHAA CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1 243492596 NQSIUGCDQVQEEY-UHFFFAOYSA-N 290.338 3.600 0 50 CHAA CC1(C)[C@@]2(c3ccccc3)[C@H]3[C@@H](O)C[C@H]3[C@@]12c1ccccc1 253592556 WZTHKHSGKBYGRU-MTFRMWQMSA-N 290.406 3.913 0 50 CHAA CC[C@H](NC(=O)c1cc(Cl)c[nH]1)c1nc(C)c(C)s1 426727516 QMSUSUHJFIFEMB-JTQLQIEISA-N 297.811 3.623 0 50 CHAA Cc1c(-c2ccc([C@@H](C)N3CCCC3)cc2)cnn1C 426739668 HBKRVXGKBZJJND-CYBMUJFWSA-N 269.392 3.552 0 50 CHAA Cc1cccc([C@H](NC(=O)Cc2ccccc2C)C2CC2)n1 584895933 WUZUMCTVYHDHBT-LJQANCHMSA-N 294.398 3.508 0 50 CHAA CO[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 1204135268 ZGPZYTOJJDIWBM-IBGZPJMESA-N 281.399 3.964 0 50 CHAA Cc1cccc([C@@H](Nc2nc(C)ncc2Cl)C2CC2)n1 1772708699 AQWBMPQLJBMRJK-AWEZNQCLSA-N 288.782 3.705 0 50 CHAA CCOC(=O)c1cc2ccc(Br)c(F)c2o1 1775955816 IIFOHXFDINFVOI-UHFFFAOYSA-N 287.084 3.511 0 50 CHAA C[C@]12C[C@H]1CN(Cc1ccc(-c3ccccn3)cc1)C2 1775981263 CERKJKNPDNXCCH-FUHWJXTLSA-N 264.372 3.590 0 50 CHAA CN1C=CC(=CC=C2C=Nc3ccc(F)cc32)C=C1 1857525192 PKSQGPDOYRQCRI-UHFFFAOYSA-N 252.292 3.824 0 50 CHAA O=C(Nc1ccc(F)cc1)Nc1cc(F)ccc1F 398771 NDIBHTUKUQOLQA-UHFFFAOYSA-N 266.222 3.748 0 50 CHAA CC(=O)O[C@H]1CC2c3ccccc3C1c1ccccc12 400394 KXHVWHPJWJBZOF-ADKAHSJRSA-N 264.324 3.599 0 50 CHAA NC(=O)N[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl 438283 GICGNVGABFUVBH-ZDUSSCGKSA-N 295.169 3.751 0 50 CHAA Cc1ccc(NCCC(=O)c2ccco2)cc1Cl 462429 LHSUMKZOZJGKPD-UHFFFAOYSA-N 263.724 3.926 0 50 CHAA COc1cccc(C(=O)Nc2cc(C)cc(C)c2)c1OC 496531 MNFQYXWXKVSEOI-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1ccc2[nH]cc(CCNC(=O)NC3CCCCC3)c2c1 2229098 LIVKWILNUAJPKO-UHFFFAOYSA-N 299.418 3.651 0 50 CHAA Clc1cccc(OCCCCCN2CCCC2)c1 2494441 BFYGTUXTIUICRI-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA CCc1cc(OCCN[C@H](C)CC)ccc1Cl 2825171 QYJNVIZLAAXPFB-LLVKDONJSA-N 255.789 3.669 0 50 CHAA CC(C)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 2990138 UIBNLKOODFRJCP-HUUCEWRRSA-N 289.419 3.978 0 50 CHAA O=C(COc1ccccc1)c1ccc(Br)cc1 7342123 QLAMULOTAPQENO-UHFFFAOYSA-N 291.144 3.711 0 50 CHAA Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2C)cc1 57291847 MROQGVCDMQOSOC-UHFFFAOYSA-N 296.370 3.579 0 50 CHAA C/C(=C\c1ccco1)CN(C)[C@H](C)Cc1cc(C)ccn1 55307931 NZDKTQXHLOSPPK-RBFDBLARSA-N 284.403 3.949 0 50 CHAA Clc1ccc(-c2csc3c4ncnc-4ncn23)cc1 54405 VBSIGGBFTCTPCZ-UHFFFAOYSA-N 286.747 3.611 0 50 CHAA Cc1noc(C)c1/C=C/c1ccc2cc(C(=O)O)ccc2n1 121780476 DDDGHVMQHNGZLE-VOTSOKGWSA-N 294.310 3.708 0 50 CHAA C[C@@H](Cc1ccccc1F)N[C@H](C)CCCC(C)(C)O 32582163 IJKDOEINWGCDQK-KGLIPLIRSA-N 281.415 3.676 0 50 CHAA NC(=O)c1ccc(-c2ccccc2Oc2ccccc2)nc1 32500716 BZYLRYHJPDEWGM-UHFFFAOYSA-N 290.322 3.640 0 50 CHAA Cc1ccc(C[C@@H](NCCCc2cn[nH]c2C)C(C)C)cc1 133096221 JFNXHCUSHWHESG-LJQANCHMSA-N 299.462 3.816 0 50 CHAA Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(F)cc1 215851654 KTNIHIVWJIOKQA-UHFFFAOYSA-N 287.725 3.914 0 50 CHAA COc1ccc(-c2n[nH]c3cccc(Cl)c23)c(OC)c1 96151450 IWGLDUNOJNDCDY-UHFFFAOYSA-N 288.734 3.901 0 50 CHAA Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N 148002662 FYWQDSKSFFKCHX-UHFFFAOYSA-N 290.407 3.692 0 50 CHAA CC[C@]1(C)C[C@@H]([C@H](CCN)c2ccccc2)CCO1 252370236 XFYDEOVNLBSXAJ-GVDBMIGSSA-N 261.409 3.714 0 50 CHAA biogenic Cc1cnc(CN2CCCC[C@@H]2c2ccccn2)c(C)c1O 253537187 AMUIKTDAKWFELN-QGZVFWFLSA-N 297.402 3.526 0 50 CHAA C[C@H]1N(c2ccc3ccccc3n2)CCC12CCOCC2 253430519 QUTPFYXDMQHDGA-CQSZACIVSA-N 282.387 3.630 0 50 CHAA COCc1nc(Cc2ccsc2)n(C2CCCCC2)n1 824490841 UTVNTJVDSKJLTA-UHFFFAOYSA-N 291.420 3.582 0 50 CHAA Cc1ccc(-c2noc(=Nc3cccc(Cl)c3)[nH]2)cc1 1875326216 MNQFPJOCAHKLJH-UHFFFAOYSA-N 285.734 3.864 0 50 CHAA CC[C@@H](c1ccccn1)N(C)Cc1cnccc1Cl 952864237 JEYMBGXJBKAPLX-HNNXBMFYSA-N 275.783 3.713 0 50 CHAA CSC[C@@H](C)c1nc([C@H]2CC(C)(C)OC2(C)C)no1 1616041350 PEZQTVIWAGJICS-NXEZZACHSA-N 284.425 3.597 0 50 CHAA Cc1scc(C(=O)NCc2cccc(Cl)c2)c1C 13327390 KBRGOPOMKHMIPN-UHFFFAOYSA-N 279.792 3.948 0 50 CHAA Cc1nc2cc(-c3cnc(N)cc3C)ccc2s1 1242085207 LXHQJJNKKKINEB-UHFFFAOYSA-N 255.346 3.557 0 50 CHAA CC(=O)c1cccc(NC(=O)c2cc(C)ccc2C)c1 5678120 QSHXHKQSWUJPKU-UHFFFAOYSA-N 267.328 3.758 0 50 CHAA C[C@H](c1cccs1)N(C)CCOCc1ccccc1 678348682 FAHDNUAIEYQBEV-CQSZACIVSA-N 275.417 3.958 0 50 CHAA c1csc(-c2noc(COc3ccc4c(c3)CCC4)n2)c1 118556 ACPYSXALMLZDOX-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA CN(C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 43168 NKYHVCRBGROFMP-UHFFFAOYSA-N 280.327 3.751 0 50 CHAA O=C(c1cc2ccccc2o1)N1CCc2ccccc21 272979 NWLAYUVGWMPNSG-UHFFFAOYSA-N 263.296 3.636 0 50 CHAA in-vivo CC(=O)Nc1nc(COc2ccc3ccccc3c2)cs1 353037 HPILOVFFMZYQGM-UHFFFAOYSA-N 298.367 3.834 0 50 CHAA O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1F 355240 GBACHCANUQWJEE-UHFFFAOYSA-N 273.282 3.706 0 50 CHAA Cc1ccccc1S(=O)(=O)C(C)(C)c1ccccc1 399333 PFSNSGUDGQEPSA-UHFFFAOYSA-N 274.385 3.704 0 50 CHAA Cc1cccc(S(=O)(=O)c2c(C)cc(C)cc2C)c1 399392 XXZULIYPYBJODM-UHFFFAOYSA-N 274.385 3.753 0 50 CHAA COc1ccc(C)cc1N(C)C(=O)c1ccc(Cl)cc1 399690 KZZDHLKZFIFIFH-UHFFFAOYSA-N 289.762 3.934 0 50 CHAA CC[C@H](C(=O)N(C)Cc1ccccc1)c1ccccc1 456119 YKWVWZYYCXNLEL-KRWDZBQOSA-N 267.372 3.839 0 50 CHAA COc1ccccc1-c1nc2ccc(Cl)cc2c(=O)o1 466955 SSJAMERFGKGPHJ-UHFFFAOYSA-N 287.702 3.517 0 50 CHAA CN(C)c1ccc(NC(=S)Nc2ccccc2F)cc1 618763 WSMBASXDPVGESL-UHFFFAOYSA-N 289.379 3.701 0 50 CHAA O=C1NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1 1188187 KUGWAQWUAGDMPL-UVTDQMKNSA-N 297.335 3.803 0 50 CHAA CCCCOc1ccc(NC(=O)c2ccncc2)cc1 1745222 ANULGYMOEQHXKR-UHFFFAOYSA-N 270.332 3.513 0 50 CHAA O=C(O)Cc1c(Cl)cc(C(F)(F)F)cc1Cl 2556412 IGIZNOWEWCGVKX-UHFFFAOYSA-N 273.037 3.639 0 50 CHAA CC(C)(C)c1ccccc1NC(=O)c1ccncc1 3330318 ICEDIJQHIHTFJI-UHFFFAOYSA-N 254.333 3.631 0 50 CHAA COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 4422835 WCRRRAKYYPJJMP-UHFFFAOYSA-N 290.362 3.979 0 50 CHAA biogenic CCOc1ccc(C(=O)Nc2ccccc2O)cc1Cl 5953714 VNXZCFFXCMHVJH-UHFFFAOYSA-N 291.734 3.697 0 50 CHAA CC[C@@H](NC(=O)c1ccoc1C)c1ccc(C)cc1 6742117 QWWOFTXEPBKODP-OAHLLOKOSA-N 257.333 3.778 0 50 CHAA CC1(C)CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32 9134960 LEMGYINNJQUDLN-UHFFFAOYSA-N 283.371 3.600 0 50 CHAA CCSc1ccc(-c2cncc(C(=O)O)c2)cc1 12955810 BUDXATGEJLFVIU-UHFFFAOYSA-N 259.330 3.559 0 50 CHAA CC(C)(C)OC(=O)Nc1cc(Cl)cc(Cl)n1 16697333 JFCFQIAVAYUUML-UHFFFAOYSA-N 263.124 3.735 0 50 CHAA in-vitro Nc1cc(F)ccc1Oc1ccc(Br)cc1 19869049 MPOHPKDYQOHABS-UHFFFAOYSA-N 282.112 3.963 0 50 CHAA O=C(O)[C@H](c1ccc(Cl)cc1Cl)N1CCCCC1 37362104 DHWQRWLBQISUPU-LBPRGKRZSA-N 288.174 3.605 0 50 CHAA CCOc1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 104288398 GITAKVTZYVRZDB-RPCCPQHDSA-N 287.403 3.640 0 50 CHAA COc1cccc2c(NCc3ccccc3)nc(Cl)nc12 137927714 JHXDBDOUVDSSGK-UHFFFAOYSA-N 299.761 3.904 0 50 CHAA CCCCCC[C@@H]1CCC[C@H]1NCc1ccno1 170595406 PRXZIFJVJZTLHL-UKRRQHHQSA-N 250.386 3.903 0 50 CHAA CCC1CCC(NC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 170646719 UUZLPBRXBPIBDW-LMRVLLHPSA-N 266.429 3.643 0 50 CHAA OC[C@@H]1CCC[C@@H]1N[C@@H]1CCCCC12CCCCC2 225352109 ANHCAFIQECEFDU-HRCADAONSA-N 265.441 3.630 0 50 CHAA Cc1nc2ccccc2n1Cc1noc(-c2ccsc2)n1 225502378 SSHVMMPSLYGBJT-UHFFFAOYSA-N 296.355 3.505 0 50 CHAA Cc1cccc([C@H](NC(=O)CCc2ccccc2)C2CC2)n1 584885830 LLFZWNVOVDSLAF-LJQANCHMSA-N 294.398 3.590 0 50 CHAA CC[C@H]1C=CCN1C1CCN(c2ccc(F)cc2C)CC1 952977615 NRXMYOSOEAQNHN-INIZCTEOSA-N 288.410 3.753 0 50 CHAA CCCO[C@H]1CCCN(Cc2cc3ccccc3o2)C1 952982039 VBWCNSPLRPTUNH-HNNXBMFYSA-N 273.376 3.824 0 50 CHAA CNC(=O)c1cc(-c2c(C)cc(O)cc2C)ccc1Cl 1772701630 NHTPAJRUKBJGGF-UHFFFAOYSA-N 289.762 3.689 0 50 CHAA CC(C)c1cccc(-c2cc3c(cc2F)NC(=O)CO3)c1 1875290375 YJZXTUSAFPPVAT-UHFFFAOYSA-N 285.318 3.947 0 50 CHAA O=C(CCc1ccccc1)Nc1ccc2ccccc2n1 448564 YISDNTODXZLCSF-UHFFFAOYSA-N 276.339 3.806 0 50 CHAA CC[C@@H](C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 527803 UFAWJEYPTRCZAZ-LLVKDONJSA-N 286.331 3.517 0 50 CHAA Clc1ccc(-c2csc(Nc3ncccn3)n2)cc1 2552467 HFKFOZAQYKCRCU-UHFFFAOYSA-N 288.763 3.997 0 50 CHAA Cc1cc(F)ccc1NC(=O)COc1ccc2c(c1)CCC2 3524368 NPYQOHUIFFAQAA-UHFFFAOYSA-N 299.345 3.640 0 50 CHAA CC(C)CCOc1ccc2c3c(c(=O)oc2c1)CCC3 4056182 UMSPERHHJJRGHP-UHFFFAOYSA-N 272.344 3.707 0 50 CHAA COc1ccc(CC[C@@H](C)NCc2ccc(F)cc2)cc1 4989478 DGTJZWBZJOTGRG-CQSZACIVSA-N 287.378 3.945 0 50 CHAA CC(C)COc1ccc(C(=O)N2CCC[C@H](C)C2)cc1 6469083 LOPBIKRBHXRJLT-AWEZNQCLSA-N 275.392 3.594 0 50 CHAA COc1ccc([C@H](C)NC(=O)Nc2ccccc2C)cc1 6699242 KVCJOZVTVSXANF-ZDUSSCGKSA-N 284.359 3.886 0 50 CHAA CCOc1c(CNC2CCCCCC2)cccc1OC 6701617 SMMXBIVOCGEPJU-UHFFFAOYSA-N 277.408 3.906 0 50 CHAA Cc1ccnc(-c2ccc(NC(=O)c3cccs3)cc2)n1 115128941 CTNDCDJTEJZHQZ-UHFFFAOYSA-N 295.367 3.766 0 50 CHAA O=C(c1ccc(F)cc1)c1cnc(Cl)cc1Cl 118315931 YJIBFNFXMDXGQN-UHFFFAOYSA-N 270.090 3.759 0 50 CHAA CCc1noc(NC(=O)c2cc3cc(C)ccc3[nH]2)c1C 1506429223 SRFHDKCFCBCRIV-UHFFFAOYSA-N 283.331 3.587 0 50 CHAA OCc1cc(-c2nc3ccccc3s2)ccc1F 67773891 BLJWOHWKXSOWNW-UHFFFAOYSA-N 259.305 3.595 0 50 CHAA Cc1cc(Cl)c(I)cc1C 66318846 CWNHCFSPRUCSKI-UHFFFAOYSA-N 266.509 3.561 0 50 CHAA CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)Nc2ccccc21 55099 DAEIGXKHWXBLJL-FZKQIMNGSA-N 280.371 3.985 0 50 CHAA O[C@@H](c1ccccc1)c1ccc(Br)cc1 270590 WTIWDBNPPSHSCB-ZDUSSCGKSA-N 263.134 3.531 0 50 CHAA biogenic,in-vitro COc1ccc(NC(=O)NCCCCc2ccccc2)cc1 8157567 ITQRYEYMGFPFPG-UHFFFAOYSA-N 298.386 3.840 0 50 CHAA CC[C@H]1CCCC[C@@H]1NC(=O)c1ncccc1CSC 357754016 YFCKGXBLCYFETQ-JSGCOSHPSA-N 292.448 3.643 0 50 CHAA CCC[C@@H]1C=CCN1C(=O)c1ccc(-c2ccccc2)n1C 215085289 JSWGMEGJVCMEBQ-MRXNPFEDSA-N 294.398 3.873 0 50 CHAA Cc1cccc([C@H](NC(=O)c2ncoc2C)C(C)(C)C)c1 178055404 GENLKVKIOQUPJN-HNNXBMFYSA-N 286.375 3.809 0 50 CHAA COC(=O)CCCCCCCC(=O)c1ccccc1 139874794 FPCMJZKMBFMYOB-UHFFFAOYSA-N 262.349 3.773 0 50 CHAA C[C@]12CC[C@@H](O)[C@@H](C[C@H]3[C@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 257345885 MEAPGCUXQDUQKX-GJTHXJSBSA-N 276.420 3.569 0 50 CHAA CC(=O)c1c(F)cc(Br)cc1Br 263624811 ULDVXPBMUIONEH-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CCS[C@@H]1CCCCN(C(=O)[C@H]2CCC[C@H](C)C2)C1 170638593 NDPOELAJJWJQHP-SOUVJXGZSA-N 283.481 3.947 0 50 CHAA C[C@@H]1CSC(SCc2cnc3ccccc3c2)=N1 280853685 AHQLGULRDLUZEA-SNVBAGLBSA-N 274.414 3.959 0 50 CHAA CC(C)(C)OC(=O)Cc1nc2c(Cl)cccc2s1 95836127 UYTIHLQHCXVSKU-UHFFFAOYSA-N 283.780 3.834 0 50 CHAA in-vitro CC[C@H](NC(=O)N(C)OCc1ccccc1)c1ccccc1 779629214 PYRPMNWNIOXXLY-KRWDZBQOSA-N 298.386 3.911 0 50 CHAA Clc1nc(Cl)c2cc(Br)ccc2n1 26894523 LBAYOWRVZAKPLS-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA in-vitro CCC[C@H](C)NC(=O)c1ccc(N2CCCCC2)cc1 14398461 BHZFUBSYTOWYBK-AWEZNQCLSA-N 274.408 3.595 0 50 CHAA O=C1Nc2ccc(Cl)cc2[C@H]1Cc1cccs1 15017894 HZRGWHGJOUIYBL-LLVKDONJSA-N 263.749 3.680 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)c2cccc3ccccc23)C1 16246775 JGEUKUBSEKMOPV-OKILXGFUSA-N 267.372 3.958 0 50 CHAA CCNC(=O)c1ccccc1-c1cnc2cccc(F)c2c1 1857725637 GTTXZKZCVJXLOY-UHFFFAOYSA-N 294.329 3.791 0 50 CHAA Cc1cc(C)c2c(CC(=O)Nc3cc(C)on3)coc2c1 4869818 YJSWNYOJYCYJQF-UHFFFAOYSA-N 284.315 3.527 0 50 CHAA CCOc1ccc(Br)cc1[C@H]1CCCCN1 12404752 GBHXWRIXBNBGGJ-GFCCVEGCSA-N 284.197 3.662 0 50 CHAA in-vitro COc1ccc(-c2ccccc2CCN)cc1Cl 67641674 SDROMWMHXZHJGK-UHFFFAOYSA-N 261.752 3.517 0 50 CHAA COC(=O)c1ccc2nc(-c3cccc(C)c3)oc2c1 1857796566 CAZXDQUBPNXFAC-UHFFFAOYSA-N 267.284 3.590 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@H]2CCC[C@H]21)c1cccs1 2325875103 GCAWYFQDFZTWGB-QNWHQSFQSA-N 264.390 3.831 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccc(OC(C)C)cc2)cc1 144448 OMQTVICDHRXILY-UHFFFAOYSA-N 299.370 3.800 0 50 CHAA COc1ccc(CNCc2ccc(SC)cc2)cc1 172185 JJULWJLJSJYAMA-UHFFFAOYSA-N 273.401 3.707 0 50 CHAA C[C@H]1CCCCN1c1ncnc2c1oc1ccccc12 383007 HCSJONRSIJXDFD-NSHDSACASA-N 267.332 3.755 0 50 CHAA O=C(Nc1ccccc1N1CCCC1)c1ccccc1F 466501 WDXHGJRYSZXETL-UHFFFAOYSA-N 284.334 3.678 0 50 CHAA CCCc1cc(C(=O)NCCc2ccc(F)cc2)cs1 1054320 USHMVEIRHITBQH-UHFFFAOYSA-N 291.391 3.812 0 50 CHAA CCN1CCC(NC(c2ccccc2)c2ccccc2)CC1 2498964 IPORINMAEPWMBS-UHFFFAOYSA-N 294.442 3.850 0 50 CHAA COc1cc(C=O)c(Br)cc1OC1CCCC1 2766667 SMFOFYRMEYPBLY-UHFFFAOYSA-N 299.164 3.592 0 50 CHAA CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(Cl)cc1)C2=O 2861055 BNGNZTGCDXEUGM-BLLLJJGKSA-N 291.778 3.656 0 50 CHAA Cc1cc(C)n(CCCCCOc2ccccc2F)n1 2948290 IOXYMHGNMPLYPZ-UHFFFAOYSA-N 276.355 3.888 0 50 CHAA Cc1ccc(SCCNC(=O)c2ccc(F)cc2)cc1 2986785 NAABFJGMCXBMOM-UHFFFAOYSA-N 289.375 3.656 0 50 CHAA O=C(O)CCCCc1ccc(C(=O)c2ccccc2)s1 3683782 ISFYCQQEJUIOJV-UHFFFAOYSA-N 288.368 3.777 0 50 CHAA CCCc1[nH]nc2c1C(=O)C[C@H](C[C@@H](C)SCC)C2 4006557 KCQABYFXRIFZCU-GHMZBOCLSA-N 280.437 3.639 0 50 CHAA CCCCCC[C@H](C)S(=O)(=O)Nc1ccccc1 4795097 UGJWWQHVOMYGDA-ZDUSSCGKSA-N 269.410 3.787 0 50 CHAA Cc1nc2c(C)cccc2c(O)c1CN1CCCC[C@@H]1C 8714600 BKKMOZKDUDRLCS-ZDUSSCGKSA-N 284.403 3.932 0 50 CHAA biogenic,in-vitro COc1ccc(C)cc1NC(=O)c1cc(F)ccc1F 8943471 QTQNYKQMQHCZDU-UHFFFAOYSA-N 277.270 3.534 0 50 CHAA C[C@H](CCCC(C)(C)O)N[C@H](C)CCc1ccc(O)cc1 32576387 UPCQDGVAQASFSA-HUUCEWRRSA-N 293.451 3.633 0 50 CHAA CCCCS[C@H](C)C(=O)Nc1c(C)cccc1O 179559332 VOVFBWDZKCJLOU-LLVKDONJSA-N 267.394 3.561 0 50 CHAA CC(C)(C)c1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426440195 AEFDWNDOHUPDOP-UHFFFAOYSA-N 297.402 3.747 0 50 CHAA CSC[C@H]1CCCN(c2nc(C)nc3ccsc23)C1 91780921 XPQOOHUSPRPVIC-NSHDSACASA-N 293.461 3.579 0 50 CHAA CCCCc1ccc(CN(C)CC(C)(C)CO)s1 952873936 RPRYSHOAZYKHQG-UHFFFAOYSA-N 269.454 3.541 0 50 CHAA CC[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1775996433 DZZSGMGRJZNULP-HNNXBMFYSA-N 294.358 3.836 0 50 CHAA COCCC(C)(C)CSc1nnc(-c2ccoc2C)o1 1775993856 WMQNKNDWVVUXNZ-UHFFFAOYSA-N 296.392 3.793 0 50 CHAA COc1ccc2cc(-c3n[nH]c(C4CCC4)n3)ccc2c1 1506411991 MFZCBZUPMUDHRB-UHFFFAOYSA-N 279.343 3.901 0 50 CHAA CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C 13326443 JZHWXFABKPJFCH-INIZCTEOSA-N 287.334 3.930 0 50 CHAA CCc1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 14255687 ALMSUZNQNQOUDW-UHFFFAOYSA-N 289.400 3.667 0 50 CHAA O=C(c1c(Cl)ccc2ncccc12)N1C[C@H]2CC[C@H]1C2 1857705059 QRQSAOGMCYPTQF-QWRGUYRKSA-N 286.762 3.513 0 50 CHAA COc1ccc(C=O)cc1OCc1cccc(Cl)c1 88822 PKGAYSJHJKNIJF-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA biogenic,in-vitro O=C(CCN1CCCCCC1)c1ccc(Cl)cc1 340697 RHPLZNDNUZKGSA-UHFFFAOYSA-N 265.784 3.789 0 50 CHAA O=C(O)c1cccc(Oc2cccc(C(F)(F)F)c2)n1 3131382 LFRASJXUIQMIMC-UHFFFAOYSA-N 283.205 3.591 0 50 CHAA in-vitro COc1ccc([C@H]2CCCN2C(=O)c2cccs2)cc1 4099616 JBZDUTQNCUCTJG-CQSZACIVSA-N 287.384 3.734 0 50 CHAA Cc1ccc(CNc2nccc(NC3CCCC3)n2)cc1 243535780 OFZICPSUKJPJLA-UHFFFAOYSA-N 282.391 3.752 0 50 CHAA CCCCc1c2c(nn1-c1ccccc1F)CCCC2=O 4593571 PDOLBTLKGQBVNB-UHFFFAOYSA-N 286.350 3.873 0 50 CHAA CCCCNC(=O)Nc1ccc(Cl)c(Cl)c1 2171028 WMFQAMIRKIKODI-UHFFFAOYSA-N 261.152 3.915 0 50 CHAA CCCCc1ccc2nc(NC(=O)CC)sc2c1 2838562 ZNWHWPOBCNDSIC-UHFFFAOYSA-N 262.378 3.987 0 50 CHAA CSC1=NC2=C(CCCC2)C2(CCCCC2)N1 4173916 JZOYDXWLXDMGKM-UHFFFAOYSA-N 250.411 3.840 0 50 CHAA CC[C@H](C)N(Cc1ccncc1)Cc1ccccc1C(=O)O 55198577 LOHKIXIDGNXKCF-AWEZNQCLSA-N 298.386 3.581 0 50 CHAA CCCN(Cc1cccc(Cl)c1)C(=O)[C@@H](CC)OC 55392910 WTDZXJBMWZYVBO-CQSZACIVSA-N 283.799 3.504 0 50 CHAA CCOCCNC(=O)N(c1ccccc1)c1ccccc1 71772410 LOADSMMSLUKSRL-UHFFFAOYSA-N 284.359 3.571 0 50 CHAA C[C@@H]1CCC[C@H](OC(=O)c2csc([C@H]3CCCO3)n2)C1 245963466 YBEFTGFFYUMQSQ-NTZNESFSSA-N 295.404 3.730 0 50 CHAA OCc1ccc(-c2cc(F)cc3cccnc23)cc1 426379581 AHEKIODASHWMLR-UHFFFAOYSA-N 253.276 3.533 0 50 CHAA Cc1noc(C)c1[C@H](C)CNC(=O)c1csc(C)c1C 179990207 XISXTQXGUOZBHO-MRVPVSSYSA-N 292.404 3.503 0 50 CHAA O=[N+]([O-])c1ccc(C=Nc2ccc(Cl)cc2)cc1 256227119 MMDWOLQSRQJUTB-UHFFFAOYSA-N 260.680 3.999 0 50 CHAA CN(C[C@H]1CC1(C)C)C(=O)c1cc(F)cc(Cl)c1 584901889 LXWDMYJGBIXQEZ-SNVBAGLBSA-N 269.747 3.597 0 50 CHAA N[C@H](COc1ccccc1)c1ccc(Cl)c(F)c1 1775954885 SDTWIODPFNNOCV-CQSZACIVSA-N 265.715 3.558 0 50 CHAA Cc1occc1SCc1cn2ccsc2n1 170599552 LFOCBTLLTAZFSD-UHFFFAOYSA-N 250.348 3.590 0 50 CHAA CCCc1nnc(NCc2c(Cl)cccc2CC)o1 170608159 BRORBVQESZHOER-UHFFFAOYSA-N 279.771 3.850 0 50 CHAA O=C([C@@H]1C[C@@H]1c1ccco1)N1CCC[C@H]1c1ccsc1 225233835 HNAIMGKAOSKTJL-MJBXVCDLSA-N 287.384 3.808 0 50 CHAA CCO[C@H](C)c1ccc(-c2ccc(C(N)=O)s2)cc1 1506400879 GVZBFPPNYSDTJD-SNVBAGLBSA-N 275.373 3.612 0 50 CHAA CCN1CCC[C@H](NCc2ccnc(C)c2)c2ccccc21 1616031405 MQJNDHMAELIFHI-SFHVURJKSA-N 295.430 3.841 0 50 CHAA CCC[C@@H](Nc1ncc(F)c(N(C)C)n1)c1cccs1 1772703034 GCUQDOXAHHVXSL-LLVKDONJSA-N 294.399 3.697 0 50 CHAA O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)s1 13331182 RQIMORIYEQFXNN-UHFFFAOYSA-N 295.835 3.956 0 50 CHAA OC[C@H]1CCC[C@@H](n2ccnc2-c2cc(F)cc(F)c2)C1 1857728703 MUHNXGBNMRGTQW-XHDPSFHLSA-N 292.329 3.552 0 50 CHAA COc1nc2ccccc2cc1-c1ccc([C@H](C)O)cc1 1875250693 XHGDXCHCNFWTNB-LBPRGKRZSA-N 279.339 3.964 0 50 CHAA CCc1cnccc1NC(=O)c1scnc1C(C)(C)C 266997597 JSUHEPDLRTZICD-UHFFFAOYSA-N 289.404 3.650 0 50 CHAA Cc1cc(NC(=O)N2CCCC3(CC2)CC3)cnc1Cl 860751788 BZJYVOKGSNYRKZ-UHFFFAOYSA-N 293.798 3.841 0 50 CHAA CC(=O)c1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cc1 354820970 FLVOSHHQGBNIRO-UHFFFAOYSA-N 278.311 3.623 0 50 CHAA c1ccc(-c2cc(-c3ccccc3)nc(-n3cccn3)n2)cc1 200587 JJXYPCYOQPFXIH-UHFFFAOYSA-N 298.349 3.996 0 50 CHAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccco1 225810 JSNWREGQSNWPQE-UHFFFAOYSA-N 256.088 3.839 0 50 CHAA COc1cccc(NC(=O)c2csc3c2CCCC3)c1 608527 HBMDVBUCKJGLSI-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA CCc1cc(Br)ccc1-n1cccc1 1519686 IFPBNZKXHQWKTO-UHFFFAOYSA-N 250.139 3.802 0 50 CHAA O=C(NCCSC1CCCCC1)c1ccc(F)cc1 2812793 SWOXJIKLFKOAJH-UHFFFAOYSA-N 281.396 3.621 0 50 CHAA CCOC(=O)c1sc(=S)n(-c2ccccc2)c1C 4175687 YNFUUULESNFPMM-UHFFFAOYSA-N 279.386 3.753 0 50 CHAA COc1cccc(NC(=O)N[C@H](C)c2ccc(C)cc2)c1 6741813 QPIRKWUBVZKWIK-CYBMUJFWSA-N 284.359 3.886 0 50 CHAA CC(=O)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1 65371602 CGHFITXDMFFSJR-CYBMUJFWSA-N 299.336 3.897 0 50 CHAA CC(C)N1CCC[C@H](c2n[nH]cc2-c2ccccc2)C1 67725282 DGXSVEFESPKSEU-HNNXBMFYSA-N 269.392 3.665 0 50 CHAA c1ccc(-c2nc[nH]c2-c2cccn2-c2nccs2)cc1 65403534 DVWMXNFNZHGOQU-UHFFFAOYSA-N 292.367 3.991 0 50 CHAA CCc1ccc(-c2nccn2[C@H](C)CCn2cccn2)o1 71524355 XXCAYLBTYKIYQG-CYBMUJFWSA-N 284.363 3.553 0 50 CHAA CCCC[C@@H](CC)COC(=O)c1ccccc1O 2041028 FMRHJJZUHUTGKE-GFCCVEGCSA-N 250.338 3.765 0 50 CHAA biogenic,in-man Cc1cc(SCc2cc[nH]n2)nc2ccccc12 487124013 GXWARMSLFJAMNO-UHFFFAOYSA-N 255.346 3.559 0 50 CHAA CCc1ccc(-c2nccn2[C@H](C)c2ccco2)nc1 72429419 IIJSCAMCRHAUNG-GFCCVEGCSA-N 267.332 3.710 0 50 CHAA Cc1cc(Cl)ccc1C(=O)N(C)CCC1CCOCC1 126134101 SSMGOCHWAHRKSU-UHFFFAOYSA-N 295.810 3.537 0 50 CHAA Cc1nc2c(C)cc(-c3cc(F)cc4cccnc34)cn2n1 426594819 KILWBUOHIBZGEF-UHFFFAOYSA-N 292.317 3.700 0 50 CHAA Cc1cccc([C@H](NC(=O)CCC(C)(C)C)C2CC2)n1 426387820 IQPQCDOZOHFFAA-MRXNPFEDSA-N 274.408 3.784 0 50 CHAA COCC1(NC(=O)Nc2cccc(Cl)c2C)CCCC1 96136274 QRYGNSQCVDXSON-UHFFFAOYSA-N 296.798 3.729 0 50 CHAA Cc1ccc2c(c1)cc(CN(C)Cc1cscn1)n2C 823708520 KRGZACXWZZAEIS-UHFFFAOYSA-N 285.416 3.575 0 50 CHAA COc1ncccc1CN[C@H](CC(C)(C)C)c1cccnc1 952971097 QZJPNRBXYXBQDF-MRXNPFEDSA-N 299.418 3.752 0 50 CHAA C[C@H](Nc1ccc(N2CCCC2=O)cn1)c1cccc(F)c1 170067548 TYIPDJNJOONSJT-LBPRGKRZSA-N 299.349 3.521 0 50 CHAA CC(C)c1noc(CCN[C@H](C)c2csc(Cl)c2)n1 191359689 HJNRPVBSGAVKHM-SECBINFHSA-N 299.827 3.801 0 50 CHAA O=C(Nc1cnns1)NC1CCC2(CCCCC2)CC1 192376191 UGWLJZHXBPQWOX-UHFFFAOYSA-N 294.424 3.553 0 50 CHAA COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 13536517 QVJMXSGZTCGLHZ-HONBPKQLSA-N 266.381 3.790 0 50 CHAA biogenic,in-vitro Clc1ccc2nc(-c3nccn3[C@@H]3CCOC3)ccc2c1 1857668541 HRCCNDIHKFPRFU-CYBMUJFWSA-N 299.761 3.713 0 50 CHAA COc1cc(C)c(-c2ccc3sc(C)nc3c2)cn1 1241760960 HJYQFFFMLIUITN-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA Cc1ccc2oc(=NCc3csc(C(C)C)n3)[nH]c2c1 2325730672 YOPBVLDWEPVSSO-UHFFFAOYSA-N 287.388 3.750 0 50 CHAA CCOC(=O)c1c(-c2ccc(C)s2)csc1N 102644 OCXFDSDTIGSDOV-UHFFFAOYSA-N 267.375 3.544 0 50 CHAA Cc1cccc(NC(=O)Nc2cccc(Cl)c2)n1 130434 MEPARACOEVQCIE-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA Cc1ccccc1NC(=O)CCC(=O)Nc1ccccc1C 143278 IHUCDKZXESJDKF-UHFFFAOYSA-N 296.370 3.661 0 50 CHAA CCc1nc(C)cc(CSc2nc3ccccc3[nH]2)c1O 186947 SEWMORHUYIHQOV-UHFFFAOYSA-N 299.399 3.827 0 50 CHAA CN1CCC[C@@H]1CCNC1CCC(c2ccccc2)CC1 213977 WNLHYHOITGLYJS-CTWPCTMYSA-N 286.463 3.787 0 50 CHAA CCn1c(SCc2ccccc2)nc2ccccc2c1=O 292446 PBHDJFVOKMHYLY-UHFFFAOYSA-N 296.395 3.709 0 50 CHAA O=C(C[C@H](c1ccccc1)c1ccco1)N1CCCCC1 547462 SSKDKRHXRZLDMY-MRXNPFEDSA-N 283.371 3.814 0 50 CHAA CC[C@H](C(=O)Nc1ccc(C)cn1)c1ccccc1 1006304 FEEUMJRMNCKTJH-AWEZNQCLSA-N 254.333 3.522 0 50 CHAA Cc1cc(Cc2cc(C)c(N)cc2C)c(C)cc1N 1666820 IHUCOFCWZZXKSE-UHFFFAOYSA-N 254.377 3.675 0 50 CHAA O=C(CCCOc1ccccc1)Nc1ccc(F)cc1 1779459 HOEWJMSTQZXNNB-UHFFFAOYSA-N 273.307 3.623 0 50 CHAA O=Cc1ccc(-c2cc(Cl)cc(Cl)c2)nc1 2527579 AYRBJVNKGLHQDQ-UHFFFAOYSA-N 252.100 3.868 0 50 CHAA Cc1ccc(OCCCCn2ccnc2)c(Cl)c1 2900510 LGPXBXWHPQZMIE-UHFFFAOYSA-N 264.756 3.704 0 50 CHAA Cc1ccc2oc(=O)n(Cc3ccccc3Cl)c2c1 4487844 ZWQQKPGNWSBUOT-UHFFFAOYSA-N 273.719 3.605 0 50 CHAA O=C(Nc1ccccc1F)c1sccc1Cl 4542610 CGXCMBIXFYBNLX-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA O=C(NCCCc1ccccc1)C12CC3CC(CC(C3)C1)C2 4725428 ZNXBKMRWEGHEEY-UHFFFAOYSA-N 297.442 3.952 0 50 CHAA COc1cccc(NC(=O)c2ccnc(C(C)(C)C)c2)c1 4821489 OZCZKIVYXONVPW-UHFFFAOYSA-N 284.359 3.640 0 50 CHAA COc1cccc(-c2noc(-c3cccc(F)c3)n2)c1 4868070 LOBYHPNVHKHKES-UHFFFAOYSA-N 270.263 3.551 0 50 CHAA C[C@@H]1CCC[C@@H](N2CCC(N3CCCCC3)CC2)C1 4904178 JXZJRVLMSAQATR-NVXWUHKLSA-N 264.457 3.515 0 50 CHAA C[C@H]1CCC[C@H](NC2CCN(Cc3ccccc3)CC2)C1 4989424 DDTFZLQLMMIXHG-LPHOPBHVSA-N 286.463 3.819 0 50 CHAA CSc1ccccc1C(=O)N1[C@@H](C)CCC[C@@H]1C 6701935 AQYPOSGPWYLDQA-RYUDHWBXSA-N 263.406 3.812 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2ccoc2C)cc1 6731137 LURJGTXXDJDBRP-LLVKDONJSA-N 257.333 3.641 0 50 CHAA Clc1ccccc1-c1ccc(CNC[C@H]2CCCO2)o1 6746086 FCTMGISVRDPTGY-GFCCVEGCSA-N 291.778 3.869 0 50 CHAA Cc1ccc(CN2CCC(Cc3ccc(F)cc3)CC2)cn1 20868693 SJQFTHBMSSCFEG-UHFFFAOYSA-N 298.405 3.984 0 50 CHAA CCCCC[C@H]1C(=O)CC[C@H]1CC(=O)OCCC 38340124 IPDFPNNPBMREIF-QWHCGFSZSA-N 254.370 3.505 0 50 CHAA CCOc1ccccc1CN(CC)Cc1cccnc1 55197784 FJFWOCWKVUVQEY-UHFFFAOYSA-N 270.376 3.502 0 50 CHAA Cc1nnsc1CN(C)Cc1ccccc1-c1ccco1 65380307 SJKKJQXJXYHXNR-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA Clc1ccc(-n2ccnc2-c2ccccc2)nc1 65398991 XRKPNAKPYRFZNQ-UHFFFAOYSA-N 255.708 3.588 0 50 CHAA OC1=Nc2c(cnn2C2CCCC2)[C@H](c2cccc(O)c2)C1 71283132 WTQXEZWOQANDCS-AWEZNQCLSA-N 297.358 3.827 0 50 CHAA CC(C)(C)OC(=O)Nc1cccc(-c2cnco2)c1 83502102 ZJCQDBKCMRJEIU-UHFFFAOYSA-N 260.293 3.689 0 50 CHAA COC(=O)Cc1ccc(-c2cc(F)cc(Cl)c2)cc1 97757070 VPFZDYHJQBGYKZ-UHFFFAOYSA-N 278.710 3.862 0 50 CHAA COc1ccc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 100483978 VALUCCBPSGDYQC-KDOFPFPSSA-N 287.403 3.736 0 50 CHAA C=CC(=O)Oc1ccc(-c2ccc(OC(=O)C=C)cc2)cc1 114621583 OVCJXJDRQQBETG-UHFFFAOYSA-N 294.306 3.536 0 50 CHAA CCc1noc(C)c1NC(=O)N1C[C@@H](C)[C@H]1c1ccccc1 120235758 UTKBNAYLYQRKPG-BZNIZROVSA-N 299.374 3.770 0 50 CHAA C[C@H](Nc1ccnc(C2CC2)n1)[C@@H]1C[C@H]2CC[C@H]1C2 225421383 TYYGFLRRCFVHPM-IMIFBBOLSA-N 257.381 3.591 0 50 CHAA CCN(CCSc1ccccc1)C[C@H]1CCCOC1 244641235 GLVHGJVAVFUHET-OAHLLOKOSA-N 279.449 3.527 0 50 CHAA C[C@@]12CCC[C@]13CC[C@@H](O[C@H]1CCCCO1)[C@@]3(C)C(=O)C2 253591676 SSIYISSRFZYJJI-ICUGJSFKSA-N 292.419 3.848 0 50 CHAA Cc1cc(I)cc(Cl)c1Cl 263622942 CHLDLLGJKHCRBA-UHFFFAOYSA-N 286.927 3.906 0 50 CHAA C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)Nc1ccncc1 266969110 CVMNINRMXOFWTQ-ZBFHGGJFSA-N 295.386 3.567 0 50 CHAA Cc1nc([C@H]2CCCN2C(=O)[C@@H]2CCC(C)(C)C2)cs1 334501264 YPFOMPOTRQPYKI-TZMCWYRMSA-N 292.448 3.941 0 50 CHAA CC(C)c1cccc(NC(=O)N[C@@H](C)c2ccnc(O)c2)c1 454272536 DQQIADOTIRQHBV-LBPRGKRZSA-N 299.374 3.793 0 50 CHAA Cc1ccc(-c2ccccc2)c(-c2cncc(C(N)=O)c2)c1 2325821445 PCBIKTNYTUYWFO-UHFFFAOYSA-N 288.350 3.823 0 50 CHAA CC(=O)Nc1ccccc1-c1nc2ccccc2s1 6568 VQTRHIMKJVQLKR-UHFFFAOYSA-N 268.341 3.922 0 50 CHAA CCOc1ccc(NC(=O)COc2ccc(C)cc2C)cc1 362294 UFLQSTPLHBVRBH-UHFFFAOYSA-N 299.370 3.720 0 50 CHAA COc1ccc([C@](C)(O)CCc2ccccc2)cc1 401235 NNCNGEKNKYUWLB-QGZVFWFLSA-N 256.345 3.536 0 50 CHAA CCn1ncc(Cl)c1C(=O)Nc1cccc2ccccc12 468252 LFJIZKWMZGALCK-UHFFFAOYSA-N 299.761 3.962 0 50 CHAA O=C(Nc1ccccc1OC(F)F)c1cccnc1Cl 557763 BBOUIDMSSBBORQ-UHFFFAOYSA-N 298.676 3.589 0 50 CHAA O=C(Cc1ccccc1)Nc1ccccc1N1CCCCC1 569756 NMYUQZBIGCLXMW-UHFFFAOYSA-N 294.398 3.858 0 50 CHAA Cc1cccc(N[C@H]2SC(=O)N(c3ccccc3)C2=O)c1 973457 PBSUICBBPYGUKY-AWEZNQCLSA-N 298.367 3.633 0 50 CHAA Oc1ccc(CN2CCC3(C=Cc4ccccc43)CC2)cc1 2498134 OMFSAUWGGHANFQ-UHFFFAOYSA-N 291.394 3.953 0 50 CHAA CN1CCC(CSc2cccc(Cl)c2)CC1 2529372 POANETFXVQCAOG-UHFFFAOYSA-N 255.814 3.774 0 50 CHAA Cc1ccnc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 2534630 HNKFJKCQRRJBHY-QPJJXVBHSA-N 272.735 3.695 0 50 CHAA CCc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1 6725861 ZSIFDUVPDVHHHR-UHFFFAOYSA-N 284.315 3.622 0 50 CHAA C[C@@H](NC(=O)Nc1cccc(F)c1)c1ccccc1 6730507 NAQXJPTUVKWNHW-LLVKDONJSA-N 258.296 3.708 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)Nc1cccc(F)c1 6731266 JIOSQJYXSXAYFN-NSHDSACASA-N 270.307 3.809 0 50 CHAA CC(=O)Oc1cccc(NC(=O)c2ccc(Cl)cc2)c1 6742877 DKILKPDQNVUKRP-UHFFFAOYSA-N 289.718 3.518 0 50 CHAA CC[C@H](O)c1nc2ccccc2n1CCOc1ccccc1 6745781 BHQUDLZNUBMPCQ-KRWDZBQOSA-N 296.370 3.559 0 50 CHAA CCn1c([C@H](C)NC(=O)c2cccs2)nc2ccccc21 13031050 CEEUUEFVRHLYGP-NSHDSACASA-N 299.399 3.609 0 50 CHAA Nc1ccc(Cl)c([C@@H](O)c2ccc(Cl)cc2)c1 16649446 KIDIXKOEAFJMJZ-ZDUSSCGKSA-N 268.143 3.657 0 50 CHAA O=C(c1ccccc1F)N1CCC[C@H]1c1ccccc1F 36621029 SCWGBDHKOWQKLR-INIZCTEOSA-N 287.309 3.942 0 50 CHAA CCOc1ccc(-c2[nH]cnc2-c2ccccc2)cc1CO 65397702 VYVHPYCAZCBEMJ-UHFFFAOYSA-N 294.354 3.635 0 50 CHAA Cc1ccc(-c2ccnc3nc(-c4ccccc4)nn23)cc1 71376348 AIPOKTYLJKLXLE-UHFFFAOYSA-N 286.338 3.767 0 50 CHAA CCOCCN1CCC[C@@H](CCc2ccccc2F)C1 72144120 XAVPMTKROVUHFA-HNNXBMFYSA-N 279.399 3.507 0 50 CHAA CC(C)c1nc(CN(C)C(=O)[C@H]2CC=CCC2)cs1 82146159 ZOJWMBNWUNMADY-LBPRGKRZSA-N 278.421 3.581 0 50 CHAA Cc1nc([C@@H](C)N(C)Cc2[nH]nc(C)c2Cl)c(C)s1 97600980 WCISXSZRGMZVHI-MRVPVSSYSA-N 298.843 3.638 0 50 CHAA Cc1cccc(NCc2cnc(C(C)(C)C)s2)n1 121578931 PXMMSWPAXRCKNE-UHFFFAOYSA-N 261.394 3.756 0 50 CHAA C[C@H]1CCCN1[C@H]1CCc2cc(Br)ccc2C1 168508526 LTNYAOGNSQCGDM-NHYWBVRUSA-N 294.236 3.791 0 50 CHAA CC1(C)CN(Cc2ccc([C@@H]3CCCCO3)s2)CCO1 216038887 JJGRSVGETZRJNR-AWEZNQCLSA-N 295.448 3.601 0 50 CHAA CSc1ccccc1CN1CCC(c2ccn[nH]2)CC1 216428035 WNUYNWSJAXCBGX-UHFFFAOYSA-N 287.432 3.511 0 50 CHAA C[C@H]1C[C@@H]1c1ccc(CN(C(=O)[C@H]2C[C@H]2C)C2CC2)o1 252517217 BZZXZXRGDZWMQH-JLUCKKNBSA-N 273.376 3.550 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@H]2N 254303636 WDTAJXMIXADUTH-RTYZRGRQSA-N 291.479 3.717 0 50 CHAA CC(=O)N[C@@H](C)c1ccc(-c2ccc(F)c(F)c2)cc1 426403513 MUTRCKASTAWCRN-JTQLQIEISA-N 275.298 3.829 0 50 CHAA CO[C@H](C)c1cccc(-c2cc(C(F)(F)F)n[nH]2)c1 426712782 QKRKBDONXAJTJS-MRVPVSSYSA-N 270.254 3.803 0 50 CHAA Cc1nn(C(C)C)cc1CNc1cc(F)cc(N(C)C)c1 585117173 STWJDGZMBNHNPR-UHFFFAOYSA-N 290.386 3.590 0 50 CHAA C[C@H](N(C)Cc1cc(O)ccc1Cl)C1(C)CC1 1652662049 ISAOCFQLJMHWCE-JTQLQIEISA-N 253.773 3.666 0 50 CHAA COc1cc(CSCC[C@H]2CC[C@H](C)O2)ncc1C 1875298459 BGSFPZDEUNYWSJ-GXTWGEPZSA-N 281.421 3.589 0 50 CHAA Cc1cc2n[nH]cc2cc1-c1cnc(N(C)C)c(Cl)c1 1875349625 FRYSKVVVCPOTQI-UHFFFAOYSA-N 286.766 3.653 0 50 CHAA CCc1ccc(-c2cc(OC)c3c[nH]nc3c2)cc1 2325855839 QYGPTQDVLMYQLK-UHFFFAOYSA-N 252.317 3.801 0 50 CHAA Cc1ccc(NC(=S)N2CCc3ccccc3C2)cc1 314972 BWTFUNFGVJXUBT-UHFFFAOYSA-N 282.412 3.750 0 50 CHAA CCN(C(=O)c1cccc(F)c1)c1ccccc1C 318926 BPDGDYSOUGEXGB-UHFFFAOYSA-N 257.308 3.801 0 50 CHAA C[C@@H](SCc1ccccc1)C(=O)NC1CCCCC1 379418 VJYIFCPYWUHCMI-CYBMUJFWSA-N 277.433 3.757 0 50 CHAA CC(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 380504 VCZYQFUFMXBZFC-UHFFFAOYSA-N 296.326 3.795 0 50 CHAA CO[C@@H](C(=O)Nc1cc(Cl)ccc1C)c1ccccc1 453564 LIXNPDJPMCSMCY-OAHLLOKOSA-N 289.762 3.975 0 50 CHAA O=c1ccc2ccc(OCc3cccc(F)c3)cc2o1 858537 RDVBGAJFYJUKPD-UHFFFAOYSA-N 270.259 3.511 0 50 CHAA biogenic Fc1cc(C(F)(F)F)c(F)cc1Br 2382326 FRNCYVHNJMSHKX-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA Clc1ccccc1OCCCCN1CCCCC1 2494194 GWAQYPSOCLIADJ-UHFFFAOYSA-N 267.800 3.985 0 50 CHAA CC[C@@H](Oc1ccccc1)c1nc(-c2ccncc2)no1 2838968 UBHBPIVFMMFVCW-CQSZACIVSA-N 281.315 3.662 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(c1nc3ccccc3o1)C2 2356158750 XXYAVECUPFDGSB-WBVHZDCISA-N 286.375 3.613 0 50 CHAA Cc1cc(OCCCN2CCCC2)ccc1C(C)C 3002267 GAYQLFCHBJMMJX-UHFFFAOYSA-N 261.409 3.983 0 50 CHAA CCCCNC(=O)Oc1ccc(SC)c(C)c1 3086156 SRKWPKJBGDERDT-UHFFFAOYSA-N 253.367 3.605 0 50 CHAA Cc1nc(-c2cccc([C@H](C)N3CCCC3)c2)ccc1O 2356168146 RGQSYWOAIYFDMO-AWEZNQCLSA-N 282.387 3.919 0 50 CHAA O=C(COc1ccccc1)Nc1ccc(C(F)(F)F)cc1 3515501 VWMYMDBZIRGWHM-UHFFFAOYSA-N 295.260 3.723 0 50 CHAA Cc1nc(NCc2ccco2)c2oc3ccccc3c2n1 4301721 WNZRCEWKKLZFBQ-UHFFFAOYSA-N 279.299 3.890 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2F)c(C)c1 8478806 DSJOZMAPRBBHFF-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA COc1ccc(-c2nc3ccc(C)cc3[nH]2)c(Cl)c1O 55155050 HMIJGPFPZGCHCU-UHFFFAOYSA-N 288.734 3.906 0 50 CHAA Cc1cc(C)c2cc(CN[C@H](C)C(F)(F)F)[nH]c2c1 424185940 RKCMPYVORWAUPA-SNVBAGLBSA-N 270.298 3.825 0 50 CHAA COc1cccc2cc(-c3cc[nH]c(=S)n3)oc12 5704141 SVIDSHZMSOCYSJ-UHFFFAOYSA-N 258.302 3.561 0 50 CHAA Cc1nc(CC(C)C)oc1C(=O)N[C@H]1CCc2ccccc21 252490054 KIDPOVGUFPTGSL-HNNXBMFYSA-N 298.386 3.599 0 50 CHAA O=C1C[C@@H](CCc2ccccc2)c2c(n[nH]c2C2CCC2)N1 65435287 DHFCUCNVTKEFQA-CQSZACIVSA-N 295.386 3.736 0 50 CHAA CC[C@@H]1CCCC[C@@H]1NC(=O)c1ncccc1CSC 357754018 YFCKGXBLCYFETQ-OCCSQVGLSA-N 292.448 3.643 0 50 CHAA CCC1(C(=O)Nc2ccc3[nH]c(C)cc3c2)CCC1 175567333 ICUARFWCGWIBMG-UHFFFAOYSA-N 256.349 3.995 0 50 CHAA COC(=O)Cc1cccc(-c2ccc(Cl)cc2OC)c1 97757111 LSGSISICJWCPDL-UHFFFAOYSA-N 290.746 3.731 0 50 CHAA Cc1ccc(CN(Cc2cscn2)C2CC2)s1 243901873 BFAMHYXUEGCCLJ-UHFFFAOYSA-N 264.419 3.678 0 50 CHAA CCc1cccc(CC)c1[C@@H](OCCNC)c1ccccn1 252488615 IVPBUMRCYPAPAN-IBGZPJMESA-N 298.430 3.532 0 50 CHAA Clc1ncc2c(Cl)c(Br)ccc2n1 261508756 WPKJKJUGPOBQMU-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA c1ccc(CCOc2ccc(CNC3CCCC3)cc2)nc1 299760680 JDFHCWZFWORKQT-UHFFFAOYSA-N 296.414 3.735 0 50 CHAA c1ccc2c(-c3cn[nH]c3[C@@H]3CCCNC3)cccc2c1 299796576 OWIALWCOJRAGCJ-CQSZACIVSA-N 277.371 3.697 0 50 CHAA CCCCn1nc(C)nc1-c1ccc(C)n1C(F)F 822888661 DAABNPRBOFKZOE-UHFFFAOYSA-N 268.311 3.559 0 50 CHAA COCC1(CNCc2c(F)ccc(Cl)c2F)CCC1 1506407956 AANUITGBOSQIGG-UHFFFAOYSA-N 289.753 3.525 0 50 CHAA CC[C@H](NC(=O)N(C)Cc1ccccc1)c1ccccc1 413653353 FGGFWSWKMFALIB-KRWDZBQOSA-N 282.387 3.979 0 50 CHAA COc1ccccc1-c1noc(-c2coc(C3CCC3)n2)n1 194867500 RCMWWRUHAIXMNB-UHFFFAOYSA-N 297.314 3.668 0 50 CHAA CCN1CCC[C@@H]1CNCc1c(Cl)cccc1Cl 19366890 CYZZHQYWYYCKCC-LLVKDONJSA-N 287.234 3.567 0 50 CHAA C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)c1cccc(O)c1 929201935 WBNNUDZKSLUCLD-SCLBCKFNSA-N 295.382 3.690 0 50 CHAA Cc1cc(NC(=O)[C@H]2[C@H]3c4ccccc4C[C@H]32)cnc1Cl 859781472 QJOUJYCOJOBGIF-QLFBSQMISA-N 298.773 3.568 0 50 CHAA Cc1ccc2cc(-c3nc(C)n4ccncc34)ccc2n1 2325855232 NSAQEXIEIMKHJF-UHFFFAOYSA-N 274.327 3.561 0 50 CHAA CCOC(=O)c1sc(-c2ccccc2Cl)nc1C 168276 YIMRAKWJMQTGSY-UHFFFAOYSA-N 281.764 3.949 0 50 CHAA CN(C)c1ccc(Br)c(C(F)(F)F)c1 56858 DBSFECXQLNDZAX-UHFFFAOYSA-N 268.076 3.534 0 50 CHAA CSc1ccccc1NS(=O)(=O)c1ccc(C)cc1 272492 ISILYLLKWCOBKN-UHFFFAOYSA-N 293.413 3.518 0 50 CHAA Cc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1ccco1)N2 377053 NTSCNXBLLONPBI-HOTGVXAUSA-N 296.370 3.808 0 50 CHAA O=C(Cc1ccccc1)N1CCC(c2ccc(Cl)cc2)=N1 510032 JRBGZPNPFJBDPW-UHFFFAOYSA-N 298.773 3.519 0 50 CHAA CC[C@H](C(=O)Nc1cccc(C(=O)O)c1)c1ccccc1 621003 JSFDDMOGJDRAOL-HNNXBMFYSA-N 283.327 3.517 0 50 CHAA Cc1ccsc1-c1nnc(S)n1Cc1ccccc1 2727235 CJXFXWBVWBJNQP-UHFFFAOYSA-N 287.413 3.652 0 50 CHAA Cc1occc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F 2766859 XCBYXSKHHFELCN-UHFFFAOYSA-N 291.175 3.536 0 50 CHAA CCCCc1cc(=O)oc2cc(C)cc(OCC)c12 2811662 ABFFSPYQHUDBKU-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA C[P@@](=O)(O)O[C@@H](c1ccc(Cl)cc1)C(F)(F)F 4952006 CWEREINHHVRRNI-QMMMGPOBSA-N 288.589 3.775 0 50 CHAA CCOc1ccc(Br)cc1CNC1CCCC1 6704028 ZMBXTALZNKKEEP-UHFFFAOYSA-N 298.224 3.880 0 50 CHAA Cc1nc2ccc(F)cc2c(O)c1CN1CCC(C)CC1 8717119 QYXOHLJFRXUBPV-UHFFFAOYSA-N 288.366 3.620 0 50 CHAA O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2ccccc12 9216542 GPNSXIKLBMCHCO-UHFFFAOYSA-N 291.137 3.897 0 50 CHAA CCc1ccc(C(=O)Nc2cc(OC)ccc2OC)s1 13326053 HSLGCDAIIJCGKD-UHFFFAOYSA-N 291.372 3.580 0 50 CHAA CCCc1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1 13746755 QUWNSULPCCYGLA-LLVKDONJSA-N 286.375 3.735 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 18169724 YWNLOMZLBCZQCV-BETUJISGSA-N 295.810 3.817 0 50 CHAA COc1ccc(CC[C@H](C)NCc2csc(C)n2)cc1 41010555 MWFUOCWZZCAKRS-LBPRGKRZSA-N 290.432 3.571 0 50 CHAA Cc1cc(C)n(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)n1 55252335 QFVCFPZWXDWWHN-UHFFFAOYSA-N 296.418 3.916 0 50 CHAA Clc1cccc(Cl)c1-n1cc(Br)cn1 65337190 GPBJDPMTMSMWPY-UHFFFAOYSA-N 291.963 3.942 0 50 CHAA in-vitro c1ccc(O[C@@H]2CCCN[C@H]2c2ccccc2)cc1 96027212 NMSLARHWBMBDOA-SJORKVTESA-N 253.345 3.559 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)CC[C@@H]1CCCCO1 110173857 WORDWHZISOOLDC-INIZCTEOSA-N 287.403 3.624 0 50 CHAA N#Cc1cccc(Br)c1OCc1ccccc1 117025610 XLDKRPQWOSNXHC-UHFFFAOYSA-N 288.144 3.900 0 50 CHAA in-vitro COc1ccc(-c2ccc(OC)c(F)c2)cc1F 144239062 UNUKTXFJTKSLGB-UHFFFAOYSA-N 250.244 3.649 0 50 CHAA CCO[C@H](C)Oc1ccc2nc(Cl)ccc2c1 149036740 XABIJNPIHDWPAB-VIFPVBQESA-N 251.713 3.650 0 50 CHAA C[C@@H](Nc1ccc(N2CCCC2=O)cn1)c1cccc(F)c1 170067551 TYIPDJNJOONSJT-GFCCVEGCSA-N 299.349 3.521 0 50 CHAA Fc1cccc(C2(c3nc([C@H]4CCCO4)no3)CCC2)c1 225598873 CIHFZLOTGGRROD-CYBMUJFWSA-N 288.322 3.530 0 50 CHAA NCc1cccc(-c2ccc([C@H](N)c3ccccc3)cc2)c1 1615548423 WWWJUPYXEDMFNO-HXUWFJFHSA-N 288.394 3.860 0 50 CHAA CC1=CC2(CCN(c3nc4cc(C)ccc4o3)CC2)OCC1 1772701265 JWKJNBLKHGVFMN-UHFFFAOYSA-N 298.386 3.842 0 50 CHAA CC(C)=CCC/C(C)=C/CN1CCC[C@H](C2(O)CC2)C1 1772812259 DPYOJFNTOZNLST-NDCSFFLDSA-N 277.452 3.916 0 50 CHAA Cc1nc(NC(=O)c2cc3ccccc3o2)sc1C 150290 OUQPATPKASVHOW-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA CC(=O)NC1(c2ccc(Cl)s2)CCCCC1 337218 ZAEWZGIUJJCZPA-UHFFFAOYSA-N 257.786 3.697 0 50 CHAA CC(C)=C1CC[C@]2(C1)C(=O)CCC1=C2CCCC1=O 347910 ZYMAKURCYVJNLW-QGZVFWFLSA-N 258.361 3.906 0 50 CHAA CCO[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 431808 HTCPWJGLIRJFIX-MRXNPFEDSA-N 282.343 3.537 0 50 CHAA Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O 453957 OLKYAFAQLVOQDG-UHFFFAOYSA-N 280.323 3.989 0 50 CHAA biogenic CC(C)c1cccc(C(C)C)c1OCCOCCN(C)C 2823344 FVNACQPRKDHVFC-UHFFFAOYSA-N 293.451 3.890 0 50 CHAA N=C(S)Nc1ccc2c(c1)Nc1ccccc1CC2 4006215 OWNUMFVQIJAFPI-UHFFFAOYSA-N 269.373 3.805 0 50 CHAA OCc1ccccc1Oc1ccc(Cl)c(F)c1 4091843 ZWWZCLMIPFIVRF-UHFFFAOYSA-N 252.672 3.764 0 50 CHAA Cc1nc2ccccc2nc1CSCc1ccco1 4520610 VKBWFDGFTSFGHL-UHFFFAOYSA-N 270.357 3.965 0 50 CHAA C[C@H](CCc1ccc(O)cc1)NCCc1ccccc1 4989407 WEAKRFXMTSDHLY-OAHLLOKOSA-N 269.388 3.546 0 50 CHAA O=C(Nc1cccc(O)c1)C12CC3CC(CC(C3)C1)C2 5750001 UFHHFCPZCGMWGO-UHFFFAOYSA-N 271.360 3.547 0 50 CHAA O=C(NCc1cccc(F)c1)Nc1ccc(Cl)cc1 6251178 IJWLGMWLXLFUKV-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA COc1ccccc1CNC(=O)Nc1ccc(C)c(C)c1 6699574 PKBJYEMTPVCKKR-UHFFFAOYSA-N 284.359 3.634 0 50 CHAA CC1=C(c2ccccc2)[N+](=O)C2(CCCCC2)N1O 12730009 MLULEGDFEIGQFT-UHFFFAOYSA-N 259.329 3.519 0 50 CHAA O=C(O)[C@H](c1ccc(Br)cc1)C1CCCC1 19726569 QXBDOMRNBZRJKA-LBPRGKRZSA-N 283.165 3.808 0 50 CHAA in-vitro C[C@@H](c1ccccc1)n1ncc2[nH]c(-c3ccoc3)nc21 20600235 BOWPXHNCMRZTAV-NSHDSACASA-N 278.315 3.629 0 50 CHAA CCN(CC)CCN(CC)Cc1c(F)cccc1Cl 22027671 WGOLVRXBSIKEMW-UHFFFAOYSA-N 286.822 3.643 0 50 CHAA Oc1ccc(CC[C@H]2CCCCN2CC2CC2)cc1 63844754 VBUAZCBMWQKJKX-MRXNPFEDSA-N 259.393 3.589 0 50 CHAA Clc1cccnc1-c1ccc(-c2ccn[nH]2)cc1 65372419 RQNZWXBGUHZZKX-UHFFFAOYSA-N 255.708 3.792 0 50 CHAA c1ccc(CCc2n[nH]c(CSc3ccccc3)n2)cc1 65498781 AYSOMMGDJCIHPK-UHFFFAOYSA-N 295.411 3.882 0 50 CHAA Cc1nncn1-c1ccc(Cl)cc1Cc1ccccc1 71772782 SPGXSAIJQJHMSZ-UHFFFAOYSA-N 283.762 3.820 0 50 CHAA Cc1nc([C@H](C)Nc2ncnc3cc(F)ccc23)cs1 92061897 WJGNDPNCKRQHRN-QMMMGPOBSA-N 288.351 3.707 0 50 CHAA C[C@@H](SCc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101427902 CKSFZMXQPUJPIO-SYAUCNOPSA-N 289.444 3.613 0 50 CHAA Cc1nccn1CCCN(C)[C@@H]1CCCc2ccccc21 179502559 FRSARIZSKNABEM-GOSISDBHSA-N 283.419 3.591 0 50 CHAA CC(C)(C)CCCN1CCC(C(=O)N2CCCCC2)CC1 225449466 PNJSXCBUUOPOBB-UHFFFAOYSA-N 294.483 3.537 0 50 CHAA CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3ccccc3)[C@H]1[C@H]2C 239174186 PLYQNNOXZOYWGG-XGAARHLOSA-N 272.388 3.585 0 50 CHAA Nc1cc(Br)cc(OC(F)(F)F)c1Cl 263624194 OFZLIWSKSPIZHN-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CO[C@H](C)c1ccc(-c2ccc(C(C)C)nn2)cc1 426420256 RTBAKYNDURTVFJ-GFCCVEGCSA-N 256.349 3.974 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccc(C(=O)N(C)C)s2)cc1 426526536 XJJZDQZCSAOIIE-NSHDSACASA-N 289.400 3.824 0 50 CHAA CN(CCC[C@@H]1CCCO1)Cc1ccc2c(ccn2C)c1 823709289 ULIJCOMXOQCLBN-QGZVFWFLSA-N 286.419 3.569 0 50 CHAA Cc1noc(C)c1CCC(=O)O[C@H]1CCCC(C)(C)C1 836163357 AAFNJYOGIIEIKG-ZDUSSCGKSA-N 279.380 3.736 0 50 CHAA Cc1nc(CNc2nc3cccc(C)c3s2)[nH]c1C 1120875582 WYZRMEHGNXWODH-UHFFFAOYSA-N 272.377 3.557 0 50 CHAA Cc1ccc(CN(C)Cc2ccc(-c3cc[nH]n3)s2)o1 1506414363 OTRQXDVHPDHKQB-UHFFFAOYSA-N 287.388 3.672 0 50 CHAA Cc1ccsc1CN(C)[C@@H]1CCN(c2ccccc2)C1 1506421740 JDHVXSRXZYERIL-MRXNPFEDSA-N 286.444 3.767 0 50 CHAA Cc1cc(NC(=O)[C@H]2CC[C@H]2c2ccccc2)cnc1C 1875328923 SQFFMPRYPCYUTR-IRXDYDNUSA-N 280.371 3.831 0 50 CHAA COC(=O)N1c2ccccc2CCc2ccccc21 243681 XDYSRIVVDQDQIV-UHFFFAOYSA-N 253.301 3.690 0 50 CHAA CCN(C(=O)c1ccc(Br)o1)c1ccccc1 358953 KYJJPRCWWFSRJM-UHFFFAOYSA-N 294.148 3.709 0 50 CHAA O=C(NCC1CCCCC1)c1ccccc1Cl 395820 OYNLUCXLDVHIND-UHFFFAOYSA-N 251.757 3.650 0 50 CHAA Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1 483439 XCURPCTUTXFGJK-UHFFFAOYSA-N 296.399 3.850 0 50 CHAA CC(C)Oc1cccc(C(=O)N(C)c2ccccc2)c1 6702598 QVLNOQHJZDRAKU-UHFFFAOYSA-N 269.344 3.750 0 50 CHAA COc1ccccc1NC(=O)N1c2ccccc2C[C@H]1C 6731810 LCABAJWVYQOJOD-GFCCVEGCSA-N 282.343 3.678 0 50 CHAA O=C(CC1CCCC1)NCc1ccccc1Cl 66279513 ASPWPAWWVPLQPO-UHFFFAOYSA-N 251.757 3.537 0 50 CHAA COC(C)(C)[C@@H](C)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 252479138 AZVYELUDMWHIMG-UXIGCNINSA-N 281.827 3.989 0 50 CHAA c1ccc2c(c1)CCC[C@@H]2CNc1ncnc2ncccc12 147075489 OZNMZYRCZGZBAW-CQSZACIVSA-N 290.370 3.557 0 50 CHAA CCOC(=O)c1ccc(-c2ccc3c(c2)CCC3)nc1C 1402222 BYCHJFGRHHWFAR-UHFFFAOYSA-N 281.355 3.722 0 50 CHAA O=C(O)c1ccc(Oc2ccc(Cl)c(F)c2)cc1 3884120 FYMLDFYAKARAJP-UHFFFAOYSA-N 266.655 3.970 0 50 CHAA COc1ccc(OC)c(NC(=O)/C(C)=C/c2ccccc2)c1 4616687 BLKGKNAEHMIXKC-ACCUITESSA-N 297.354 3.746 0 50 CHAA CCCc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2)no1 35511329 AXCSDRFMTHIATR-INIZCTEOSA-N 299.374 3.996 0 50 CHAA Cc1cc(CN2CCCN(C3CCCC3)CC2)ccc1F 216544606 KEZGNJXOJBUBLW-UHFFFAOYSA-N 290.426 3.584 0 50 CHAA C[C@@H](CN(C)Cc1cccc(-n2cccn2)c1)C(F)(F)F 72454455 TZZULZQECIIJTQ-LBPRGKRZSA-N 297.324 3.503 0 50 CHAA Cc1nc(C(=O)N2CCC[C@H]2c2ccccc2C)cs1 49342117 LDLGCOVTUGKXBM-HNNXBMFYSA-N 286.400 3.737 0 50 CHAA CCc1ccccc1C(=O)NC(C)(C)c1c(C)noc1C 286399784 LPRTWSMHGGXSDF-UHFFFAOYSA-N 286.375 3.519 0 50 CHAA COc1ccc2nccc(Nc3ccccc3)c2c1 41055424 YCNIXJQEYBVSLH-UHFFFAOYSA-N 250.301 3.987 0 50 CHAA OCCCCCN1CCC(c2ccccc2Cl)CC1 96026581 GRMYIFYCLIBCTG-UHFFFAOYSA-N 281.827 3.682 0 50 CHAA CSc1ccc(-c2ccc(CN(C)C)cn2)cc1 97515165 UXLBYQOFFUAEIN-UHFFFAOYSA-N 258.390 3.532 0 50 CHAA FC(F)(F)c1ccccc1-c1nnc([C@@H]2CCCCO2)o1 1331942067 RWPQZUKEGCUJCM-NSHDSACASA-N 298.264 3.997 0 50 CHAA COC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1C 892883356 BOEOETJBNGTLHN-UHFFFAOYSA-N 295.382 3.561 0 50 CHAA CCCOc1ccc(C(=O)Nc2onc(C)c2CC)cc1 1529166923 DVPUPKYNANBEKM-UHFFFAOYSA-N 288.347 3.587 0 50 CHAA O=c1c(-c2ccccc2Cl)coc2cc(O)ccc12 5731332 YMZAYLQBCODNGT-UHFFFAOYSA-N 272.687 3.819 0 50 CHAA biogenic Cc1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1C 122262 NEZZERRSIFUQCD-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA Cc1cccc(NC(=O)NCc2ccc(Cl)cc2)c1 9875822 UYIUBRJEISMASN-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA c1cc(CN2CC[C@H]3CCC[C@@H]3CC2)c2cc[nH]c2n1 2325861664 WUQLDXWSXDQRLZ-ZIAGYGMSSA-N 269.392 3.575 0 50 CHAA O[C@H]1CCCc2c1[nH]c1ccc(C(F)(F)F)cc21 170670 QXVSBXVZGHLOLU-NSHDSACASA-N 255.239 3.556 0 50 CHAA CC(=O)n1cc(Nc2ccccc2O)c2ccccc21 209211 JCJKODQATOCMGT-UHFFFAOYSA-N 266.300 3.751 0 50 CHAA CCOc1ccccc1C(=O)Nc1cccc(C(C)=O)c1 259118 FOIGJWQPZYWIMB-UHFFFAOYSA-N 283.327 3.540 0 50 CHAA COc1ccc(CNc2ccc3c(c2)CCC3)cc1 280539 ZLLQNUXMAJJGSC-UHFFFAOYSA-N 253.345 3.796 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)Nc1c(C)cccc1C 301760 CNSLEHVVJCKNGG-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA CCOc1cccc(C(=O)Nc2cc(C)c(C)cc2O)c1 450840 UUXQWPXCWMHEJS-UHFFFAOYSA-N 285.343 3.660 0 50 CHAA CC(=O)Nc1ccccc1NC(=O)c1cc(C)ccc1C 514767 BKTYINPKJJEHTC-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CCCOC(=O)c1ccc(NC(=O)[C@@H](C)CCC)cc1 2966999 VTCXDVMAKGXOJN-LBPRGKRZSA-N 277.364 3.628 0 50 CHAA Cc1ccc(OCCOC(=O)Nc2ccccc2)cc1 2983238 ZQLDFVQPLRQLLB-UHFFFAOYSA-N 271.316 3.623 0 50 CHAA Cc1ccc(O)c(-c2cc(-c3ccccc3)[nH]n2)c1 4576484 AQWKVJFRGORALM-UHFFFAOYSA-N 250.301 3.758 0 50 CHAA in-vitro Cc1ccc(Cl)cc1NC(=O)N1CCC(C)CC1 6698928 MJICLMLQATVZQG-UHFFFAOYSA-N 266.772 3.912 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1ccc(F)cc1 6700275 KZJVFPZQKCCWLP-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA Cc1ccc(C)c(Cn2c(CCCO)nc3ccccc32)c1 12438437 OSNBLBBQBXRVCT-UHFFFAOYSA-N 294.398 3.626 0 50 CHAA CN1CCCN(Cc2cccc(Oc3ccccc3)c2)CC1 19537644 WYVYTZYXMDIKMT-UHFFFAOYSA-N 296.414 3.616 0 50 CHAA COc1ccc(-c2nc3c(cnn3C(C)C)[nH]2)cc1Cl 20784163 KNXSVSURGBFEKC-UHFFFAOYSA-N 290.754 3.669 0 50 CHAA CCC[C@H](Sc1ccccc1)C(C(C)=O)C(C)=O 38920779 SYKIYWAMDGUYIU-AWEZNQCLSA-N 264.390 3.742 0 50 CHAA CCCCCC[C@@H](C(=O)OC(C)C)N1CCCCC1 96026412 RTFRDOBETQOWMF-HNNXBMFYSA-N 269.429 3.763 0 50 CHAA Cc1c(-c2cccc([C@@H](C)N(C)C)c2)cnn1C(F)F 96163024 FILIEDMTBFLJOO-SNVBAGLBSA-N 279.334 3.876 0 50 CHAA Clc1cccc(CN2CCC3(CCOCC3)CC2)c1 97447077 IVGQDWZGZXWYMX-UHFFFAOYSA-N 279.811 3.733 0 50 CHAA Clc1ncc2cc(Br)c(Cl)cc2n1 116551219 APEAOBLDQOPTNT-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccc(O)cc3)[C@@H]1[C@@H]2C 135820168 UVEZFZYRAYSXIF-OZMLEBDFSA-N 258.361 3.928 0 50 CHAA biogenic O=C(N[C@@H]1CC12CCCCC2)c1ccc2cc[nH]c2c1 180718825 RZTJMQOHSXOZAY-OAHLLOKOSA-N 268.360 3.621 0 50 CHAA Cc1cc([C@H]2CCCCN2Cc2cc(C3CC3)on2)no1 244763914 OXTMQXKBDLVMPK-OAHLLOKOSA-N 287.363 3.576 0 50 CHAA C[C@@H]1CCC[C@H]2[C@H]1C2(Br)Br 254485542 DDLGYTAQJREHKY-VQVTYTSYSA-N 267.992 3.539 0 50 CHAA COc1cc(C(=O)Nc2cc3[nH]ccc3cc2C)ccc1F 408514260 LMANKGPHDMRETO-UHFFFAOYSA-N 298.317 3.876 0 50 CHAA O=C([C@H]1CC[C@H](C2CCC2)CC1)N1CCCc2cccnc21 622892758 DOGFYKMLHXDCAP-JCNLHEQBSA-N 298.430 3.967 0 50 CHAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccccc1 38476 VJJAGGWCTRGANO-UHFFFAOYSA-N 297.137 3.978 0 50 CHAA COc1cccc(CCNC2C3CC4CC(C3)CC2C4)c1 276968 BNLNQIXHDCUHJS-UHFFFAOYSA-N 285.431 3.652 0 50 CHAA O=C(O)c1ccc(CSC2CCCCC2)cc1 309771 HNCXKUNNLIGFOT-UHFFFAOYSA-N 250.363 3.951 0 50 CHAA C=Cc1ccccc1/C=C(\C(=O)O)c1ccccc1 330188 PSEYKFRIRANLGX-VBKFSLOCSA-N 250.297 3.955 0 50 CHAA O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccccc1 332933 OTQBCGHNEOOVBN-UHFFFAOYSA-N 292.121 3.794 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@H](C)C2)cc1Cl 401799 PJRZIARRIQVSQX-JTQLQIEISA-N 266.772 3.912 0 50 CHAA O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H]1c1ccccc1 461684 DGGIRTJTQPHLGE-HZPDHXFCSA-N 285.774 3.760 0 50 CHAA COc1ccc([C@@H](C)NC(=O)[C@@H](C)c2ccccc2)cc1 613031 IHDAWOAPIODBBT-UONOGXRCSA-N 283.371 3.676 0 50 CHAA O=C(OCc1cncs1)c1ccc(C(F)(F)F)cc1 1403723 WCXLSFSOWNKJGL-UHFFFAOYSA-N 287.262 3.519 0 50 CHAA O=Cc1c(Cl)c(Cl)c(C=O)c(Cl)c1Cl 1680526 HJTJOWBGKFNDFZ-UHFFFAOYSA-N 271.914 3.925 0 50 CHAA Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC(=O)O 2582687 VREYEYYMWPBFIW-UHFFFAOYSA-N 295.338 3.682 0 50 CHAA in-vitro Cc1cccc(Cl)c1OCCCCn1ccnc1 2902121 HDLBRGJLRFUULU-UHFFFAOYSA-N 264.756 3.704 0 50 CHAA CC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1 3105379 LTLZZOKXEJJRIP-UHFFFAOYSA-N 298.411 3.937 0 50 CHAA CC(C)Oc1cccc(-c2nc(-c3ccccn3)no2)c1 4520786 ZPHCGOWXHLKKCK-UHFFFAOYSA-N 281.315 3.586 0 50 CHAA Cc1ccccc1NC(=S)NCc1cccs1 8680855 KHVAUIFUZBDNIQ-UHFFFAOYSA-N 262.403 3.543 0 50 CHAA CC(C)(C)OC(=O)N1CCNc2c(Cl)cccc2C1 12648503 XPGXXZIVCQFUTG-UHFFFAOYSA-N 282.771 3.503 0 50 CHAA COc1ccc(NC(=O)c2ccc(-n3cccc3)cc2)cc1 16598183 CJZDJUMJIRAZFE-UHFFFAOYSA-N 292.338 3.738 0 50 CHAA Cc1cc2cccc(NC(=O)c3n[nH]c4ccccc34)c2o1 20539972 MCWGEOYLAHWILD-UHFFFAOYSA-N 291.310 3.870 0 50 CHAA COC(=O)c1cc(Cl)c2ccc(Cl)c(C)c2n1 38537288 YCODGLFIKPZDTK-UHFFFAOYSA-N 270.115 3.637 0 50 CHAA in-vitro Cc1ccc2c(cnn2[C@@H]2CCCCO2)c1Br 87493373 QYBLJMHBINRKQM-LBPRGKRZSA-N 295.180 3.806 0 50 CHAA O=C(c1ccc2ncsc2c1)N1CCC[C@H]1c1ccco1 97272517 PXMVDMFWFLAGDR-ZDUSSCGKSA-N 298.367 3.867 0 50 CHAA Cc1n[nH]c(C)c1CN[C@H](CC(C)(C)C)c1cccnc1 952976071 DQKZDZSMXIRQIE-MRXNPFEDSA-N 286.423 3.689 0 50 CHAA C[C@H](CC(=O)N[C@@H]1CCCC2(C1)N=N2)c1ccc(F)cc1 1776006937 ZXXRMXJADVCXAF-BXUZGUMPSA-N 289.354 3.540 0 50 CHAA O=C(O)c1cccc(OCc2ccc(C(F)(F)F)o2)c1 1857533522 QTIIEIAGJFADAF-UHFFFAOYSA-N 286.205 3.576 0 50 CHAA Cc1ccc(-c2nccn2[C@@H](C)c2ncccc2C)o1 1875247799 OTRXDAINDBBUKR-ZDUSSCGKSA-N 267.332 3.764 0 50 CHAA O=C(Nc1cncc(Cl)c1)C12CCCC1CCC2 1875316629 CWXVYDUHSGSLOA-UHFFFAOYSA-N 264.756 3.644 0 50 CHAA O=C1CC[C@@H](c2ccccc2)CCN1CC1CCC1 2356160046 ANQIUNSNMGRIFG-MRXNPFEDSA-N 257.377 3.583 0 50 CHAA COc1cccc(-n2c(C)c3c(C)nnc(C)c3c2C)c1 54462 ORJMVFWHXVPXLM-UHFFFAOYSA-N 281.359 3.663 0 50 CHAA CN(C)CC[C@@](O)(c1ccccc1)c1ccccc1Cl 57253 WRCHFMBCVFFYEQ-QGZVFWFLSA-N 289.806 3.528 0 50 CHAA fda CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C 76527 HQVVEVXUDZVUAX-UHFFFAOYSA-N 257.333 3.551 0 50 CHAA Clc1ccc(-c2cn3cccnc3n2)cc1Cl 92776 WOBQGTFLIRGWOE-UHFFFAOYSA-N 264.115 3.703 0 50 CHAA aggregator,in-vitro O=C(N(c1ccccc1)c1ccccc1)n1ccnc1 102851 FYSIBSOBMCDYHZ-UHFFFAOYSA-N 263.300 3.690 0 50 CHAA in-vitro O=C(Cc1cccc2ccccc12)c1ccc(O)cc1O 143159 LBEOAAMFAPRYAZ-UHFFFAOYSA-N 278.307 3.676 0 50 CHAA CN1CCC[C@H]1CCNC1CCC(c2ccccc2)CC1 213965 WNLHYHOITGLYJS-ACBHZAAOSA-N 286.463 3.787 0 50 CHAA COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 436558 LJAYNPNNNZYKRW-UHFFFAOYSA-N 293.269 3.549 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1c(F)cccc1F 479418 UMQBTFZOLAVBTL-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA Cc1ccccc1NC(=O)CC[C@H]1COc2ccccc2O1 528485 RJJJMJXCOBLNNR-AWEZNQCLSA-N 297.354 3.554 0 50 CHAA Fc1ccc(CNCCc2c[nH]c3ccccc23)cc1 1848107 GNAOYSCNQZGVBP-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA biogenic CN(C)CCCN[C@H]1CCCC[C@H]1C1=CCCCC1 2273770 YHQYFTPUPICJHP-IRXDYDNUSA-N 264.457 3.587 0 50 CHAA CCOc1cccc(OCCOc2cccc(C)c2)c1 2986831 CYKZFFSAJBFRSD-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA CCC(=O)Nc1ccc(C(=O)Nc2ccccc2C)cc1 4814401 IPCQSYZSFKLRAT-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA COc1cc(CNC2CCCCCC2)cc(OC)c1 4989385 KBSNPHYWUOYSKB-UHFFFAOYSA-N 263.381 3.516 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)Cc2ccccc2C)cc1 6727183 FLNGUVAFSSYRPM-HNNXBMFYSA-N 297.398 3.814 0 50 CHAA Cc1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1 10357195 YOFQWTVMCGQCKX-UHFFFAOYSA-N 275.298 3.845 0 50 CHAA CC(C)(C)c1cc(NC(=O)CCc2ccccc2)no1 12381581 NRFCWEKRBHAYBP-UHFFFAOYSA-N 272.348 3.543 0 50 CHAA CC(C)Cc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 13691702 QVKWPZDAJMVIHV-UHFFFAOYSA-N 297.387 3.533 0 50 CHAA O=C(CCc1ccccc1)C[C@H](O)/C=C/c1ccccc1 15121938 NEQGOKAKPXXESR-IYPOZPNPSA-N 280.367 3.653 0 50 CHAA biogenic,in-vitro CC[C@@H](C)N(Cc1cccnc1)C(=O)c1ccsc1 55182947 DPQVTJCIJQVMAB-GFCCVEGCSA-N 274.389 3.584 0 50 CHAA Cc1ccc(C(=O)O)cc1-c1cccc([C@@H](C)N(C)C)c1 67982490 SXOOKOKCJGQEGR-CYBMUJFWSA-N 283.371 3.983 0 50 CHAA Cc1cc(C[C@@H]2COc3ccccc3C2)nc(C(C)C)n1 91445087 SPIXINSZFJHFEF-CQSZACIVSA-N 282.387 3.702 0 50 CHAA CCOc1ccc(-c2ccc(F)c(F)c2F)c(C=O)c1 113493636 PTXDRQYAECDZKB-UHFFFAOYSA-N 280.245 3.982 0 50 CHAA CCOC(CNc1ccc(C(C)(C)C)cc1)OCC 138326584 SACGRKRYDHXUQR-UHFFFAOYSA-N 265.397 3.795 0 50 CHAA O=C(O)c1cc2cc(-c3ccc(Cl)cc3)ccc2[nH]c1=O 170623620 AFELSTARFAKEGN-UHFFFAOYSA-N 299.713 3.547 0 50 CHAA CCc1noc(CC)c1CN[C@@H]1CCCc2occc21 192945586 HXLUEBWAUGCYNQ-CQSZACIVSA-N 274.364 3.560 0 50 CHAA C[C@@H](c1ccccn1)N(C)Cc1nc2c(s1)CCCC2 214953777 QKXQQGDUVHKWLA-LBPRGKRZSA-N 287.432 3.610 0 50 CHAA Cc1ccc(C)c([C@H]2CCCN2C(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1 268491491 DWYWUDHEPKFYFO-BZZMCLGOSA-N 299.414 3.534 0 50 CHAA c1nc(CN[C@@H]2CCCC23CCCCC3)cs1 313027177 FYEGHVRNRACUNU-CYBMUJFWSA-N 250.411 3.736 0 50 CHAA O=C(O)c1c(-c2sccc2Cl)noc1C1CC1 675058184 XRVUMXZZRVWYOD-UHFFFAOYSA-N 269.709 3.632 0 50 CHAA CC(F)(F)c1cccc(-c2noc([C@@H]3CCCCN3)n2)c1 823280178 HQKQMMJPIVXMDL-LBPRGKRZSA-N 293.317 3.663 0 50 CHAA CC(C)(C)C[C@H](NCc1ccoc1)c1cccnc1 952986673 AIRLZCFXMPNHBW-HNNXBMFYSA-N 258.365 3.942 0 50 CHAA Cc1[nH]nc(C2CC2)c1-c1cc(Cl)c(O)cc1F 1772806331 WQOMQEWMMDNGAY-UHFFFAOYSA-N 266.703 3.761 0 50 CHAA CC(C)Cc1ccc(-c2nccn2[C@@H]2CCCNC2)cc1 1857701788 WBGJDDBVZHUHAX-QGZVFWFLSA-N 283.419 3.673 0 50 CHAA Cc1csc(SCc2nc(Cl)cs2)n1 1875319002 OCYIMBBLOWVTDJ-UHFFFAOYSA-N 262.812 3.854 0 50 CHAA CC(C)c1cccc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)c1 2325863227 AXNUJTTTZJSZLN-RVKKMQEKSA-N 299.462 3.931 0 50 CHAA C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc2ccccn12 2356167022 GFLPFOATANISBP-ZDUSSCGKSA-N 296.345 3.912 0 50 CHAA CC[C@@H](C(=O)Nc1nc(C)cs1)c1ccccc1 303335 KTGBVMQPWPDEPZ-GFCCVEGCSA-N 260.362 3.584 0 50 CHAA Cc1cc(N)n2nc(-c3ccc(C(C)(C)C)cc3)cc2n1 313435 HEKYUPJHHMICHT-UHFFFAOYSA-N 280.375 3.584 0 50 CHAA O=C(/C=C/c1c(Cl)cccc1Cl)N1CCCC1 376517 MTABUGXYOFSWFP-VOTSOKGWSA-N 270.159 3.629 0 50 CHAA COc1ccc(NC(=O)c2ccc(Cl)cc2)cc1OC 383604 NSACTVLKEQLXTG-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA O=C(NCCc1ccccc1)c1cc(Cl)cc(Cl)c1 405610 GXWDEDLLPXGHLN-UHFFFAOYSA-N 294.181 3.966 0 50 CHAA Cc1ccc(-n2nc(-c3ccccc3)cc2C(=O)O)cc1 732361 GIYRFIKVWFWVPY-UHFFFAOYSA-N 278.311 3.546 0 50 CHAA CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC 1770705 LSNAWKABVSRULD-UHFFFAOYSA-N 287.743 3.706 0 50 CHAA CCCC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 2585618 QKOKEVWDNCJQHW-UHFFFAOYSA-N 282.554 3.550 0 50 CHAA CC(C)c1cccc(OCCOCCNC(C)(C)C)c1 2981127 JCARUSHVTGRWKN-UHFFFAOYSA-N 279.424 3.594 0 50 CHAA CC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C 6184735 GEKKIAKFRCZBPA-UHFFFAOYSA-N 292.791 3.933 0 50 CHAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2C)cc1C 6726302 CCPGBVBZDGITNM-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA COC(=O)c1cc2ccc(C(F)(F)F)cc2s1 8730032 QHWPUCBUPABCRG-UHFFFAOYSA-N 260.236 3.707 0 50 CHAA in-vitro c1ccc(Oc2ncccc2CNCc2ccccn2)cc1 11822016 ZBRCHCSCEGCDRX-UHFFFAOYSA-N 291.354 3.559 0 50 CHAA Fc1cccc(F)c1CN1CCC(c2ccncc2)CC1 72435394 YBNZSBBUSLMKGC-UHFFFAOYSA-N 288.341 3.739 0 50 CHAA O=C(O)Cc1ccc(-c2cc(F)cc(Cl)c2)cc1 74938301 KFFSYUUGAKFINH-UHFFFAOYSA-N 264.683 3.773 0 50 CHAA in-vitro CCOC(=O)c1csc2cc(Br)ccc12 115226830 POLGDYGGGGODRD-UHFFFAOYSA-N 285.162 3.841 0 50 CHAA C[C@H](Nc1cccc(-c2nccn2C)c1)C1CCC1 170616070 YRIUKLGQEGBNOR-LBPRGKRZSA-N 255.365 3.688 0 50 CHAA CC(=O)c1c(Cl)cc(OC(F)F)cc1Cl 263625209 XRYSYFGJNBQDNQ-UHFFFAOYSA-N 255.047 3.797 0 50 CHAA COc1cccc2c(N3CCC[C@H]4C[C@H]43)cc(C)nc12 672322856 POXJEVYXCTTZOV-GXTWGEPZSA-N 268.360 3.541 0 50 CHAA CCC[C@H](NC[C@@H](CO)Cc1ccccc1C)C1CCC1 2325842108 OJVYBWJBRZWFAY-LPHOPBHVSA-N 289.463 3.704 0 50 CHAA c1ccc2cc(C[C@@H]3CCCN3c3ccncn3)ccc2c1 2325854939 ANYFDIKZYUJWMZ-SFHVURJKSA-N 289.382 3.841 0 50 CHAA C[C@@H](C(=O)OC[C@@H](C)C1CCC1)c1cccs1 2325875682 ZPSAYPRAMHCYJU-GHMZBOCLSA-N 252.379 3.831 0 50 CHAA O=c1c(-c2nc3ccccc3s2)coc2cc(O)ccc12 42149 LUJUQVJLSQUYQW-UHFFFAOYSA-N 295.319 3.775 0 50 CHAA biogenic COc1ccccc1NC(=O)c1csc2c1CCCC2 194894 JEEPEOIGMCVYGH-UHFFFAOYSA-N 287.384 3.888 0 50 CHAA CC1(C)CC(=O)c2cnc3c(-c4ccccc4)cnn3c2C1 313210 COAMUOSTBBHBBT-UHFFFAOYSA-N 291.354 3.551 0 50 CHAA CC(C)c1ccc(OCC(=O)N2CCCCCC2)cc1 318574 NBQFZLKWNVRJAH-UHFFFAOYSA-N 275.392 3.591 0 50 CHAA CCOc1ccccc1-c1cc(C(=O)O)c2ccccc2n1 442742 HKAYEAHVDMGFMR-UHFFFAOYSA-N 293.322 3.999 0 50 CHAA CC[C@H](Oc1ccccc1)c1nc(-c2ccccn2)no1 471762 WXBRVQIGGTUARW-AWEZNQCLSA-N 281.315 3.662 0 50 CHAA COc1ccc(Cl)cc1C(=O)N1[C@@H](C)CCC[C@@H]1C 476065 OCRTWQLBZOORHF-QWRGUYRKSA-N 281.783 3.752 0 50 CHAA O=C(OCc1c(Cl)cccc1Cl)c1ccncc1 618417 GVKAZENXBZSQSU-UHFFFAOYSA-N 282.126 3.745 0 50 CHAA Nc1ccccc1SCC(=O)Nc1ccc(Cl)cc1 875200 SVLZEICXTCVBSM-UHFFFAOYSA-N 292.791 3.653 0 50 CHAA CC[C@@H](C(=O)Nc1cccc(C(=O)O)c1C)c1ccccc1 1074861 BNRCHWPFXNDZQS-CQSZACIVSA-N 297.354 3.826 0 50 CHAA Brc1ccccc1OCCCCn1ccnc1 2494144 ITQSGIJZBMXRMD-UHFFFAOYSA-N 295.180 3.505 0 50 CHAA Cc1ccc(OCC(=O)NC2CCCCCCC2)cc1C 2991885 CKQZHDXBWHCDMW-UHFFFAOYSA-N 289.419 3.911 0 50 CHAA CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O 3182483 YKSHSSFDOHACTC-SNVBAGLBSA-N 295.688 3.880 0 50 CHAA in-vitro Cc1cc(CN2CCCCC2)cc(C(C)(C)C)c1O 5043208 NMIAUBDGCYDHPZ-UHFFFAOYSA-N 261.409 3.984 0 50 CHAA CC[C@@H](C)NS(=O)(=O)c1ccc(Cl)c2ccccc12 11614043 CSDPIYMJAYBDDY-SNVBAGLBSA-N 297.807 3.570 0 50 CHAA O=[N+]([O-])/C=C\c1cccn1-c1ccc2ccccc2c1 12364207 HTMLZRSIEGRNLI-LUAWRHEFSA-N 264.284 3.878 0 50 CHAA C[C@@]12CCCCC1=N[C@@H](c1ccccc1Cl)N2O 19606411 SLUSRXYCPIBMIJ-ZIAGYGMSSA-N 264.756 3.817 0 50 CHAA FC(F)(F)c1ccnc(-c2cccc(-c3cc[nH]n3)c2)n1 20586866 XTHIFZRRPISVGQ-UHFFFAOYSA-N 290.248 3.553 0 50 CHAA CC(C)[C@@H](CO)N[C@@H](C)C(c1ccccc1)c1ccccc1 32534792 MNHMDRWOBPCGNS-QFBILLFUSA-N 297.442 3.814 0 50 CHAA O=c1c(-c2nccc3occc23)coc2ccccc12 32587331 KYNKUOYHBKYMMZ-UHFFFAOYSA-N 263.252 3.601 0 50 CHAA FC(F)(Cl)C(F)(F)C(Cl)(Cl)Cl 63146272 IQJADVFBZGJGSI-UHFFFAOYSA-N 253.837 3.824 0 50 CHAA CC1(C)C[C@@H](c2nccn2CCCc2ccncc2)CCO1 71762389 QMHHIAZTUKRYAG-INIZCTEOSA-N 299.418 3.584 0 50 CHAA CCc1ccc(C(=O)N2CCC[C@](C)(c3ccccc3)C2)[nH]1 91808988 ONWNWZNUNHSYFX-IBGZPJMESA-N 296.414 3.771 0 50 CHAA CO[C@@H]1CCN(Cc2ccc(-c3cccc(C)c3)cc2)C1 97674385 DLHJTJDFBUBPOR-LJQANCHMSA-N 281.399 3.883 0 50 CHAA CC1=C(C)C[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2C1 100513054 CRFQGQMFEJWQPP-RYUDHWBXSA-N 289.762 3.576 0 50 CHAA Cc1ccc(-c2cnn3c(O)cc(C(C)(C)C)nc23)cc1 101029142 RRYRBJKJNBRWRC-UHFFFAOYSA-N 281.359 3.708 0 50 CHAA Cc1cc(Cl)ccc1CNCc1cccs1 128732624 BYPJALCSSWMDBM-UHFFFAOYSA-N 251.782 4.000 0 50 CHAA CC(C)[C@@H](CN[C@@H](C)C1CCC1)Nc1ccccc1 170670095 YHVFAVRDMQYPTI-WMLDXEAASA-N 260.425 3.901 0 50 CHAA Cc1oc2ccccc2c1CNCc1noc2c1CCCC2 288329456 ALEZJDZPMVXFJI-UHFFFAOYSA-N 296.370 3.898 0 50 CHAA FC(F)(F)c1cccc(-c2cn[nH]c2C2CCNCC2)c1 299781103 DXDXTNAROQLVTK-UHFFFAOYSA-N 295.308 3.563 0 50 CHAA C[C@H]1CN(Cc2ccc3oc(C(=O)O)cc3c2)C(C)(C)C1 380414455 GUEQZAZYEUAPGM-LLVKDONJSA-N 287.359 3.751 0 50 CHAA COc1ccc2c(S)nc(-c3ccccc3C)nc2c1 390822123 HFTNGDUQVBPXJR-UHFFFAOYSA-N 282.368 3.903 0 50 CHAA O=Cc1cccc(-c2ccc(F)c(F)c2F)c1F 395008788 JRJDFMIKVKQUIP-UHFFFAOYSA-N 254.182 3.723 0 50 CHAA Fc1cc(-c2cnn([C@@H]3CCCCO3)c2)c2ncccc2c1 426425242 MORCHMYHVBKCPR-INIZCTEOSA-N 297.333 3.937 0 50 CHAA CCn1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)cn1 426589153 WNWFIVHYDIVMMU-CQSZACIVSA-N 269.392 3.727 0 50 CHAA CC(C)Cn1c(C(=O)O)cc2cc(Br)ccc21 585672090 UHMSRHDZZWASDA-UHFFFAOYSA-N 296.164 3.758 0 50 CHAA C[C@@H](c1ccco1)N(C)Cc1ccc(C(=O)O)c(Cl)c1 652389341 PPVNXIVIMFXWQI-JTQLQIEISA-N 293.750 3.824 0 50 CHAA C[C@@H](CC(=O)O)n1cc(-c2ccccc2C(F)F)cn1 657206601 ARVLFPOITOCKFQ-VIFPVBQESA-N 280.274 3.523 0 50 CHAA C[C@H]1C[C@@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 680684701 AQXMFFJRKWGGRJ-CBAPKCEASA-N 284.237 3.759 0 50 CHAA CCn1ncc(NC(=O)CCCCc2ccccc2)c1C 899198593 CMRARJZOOCNKEN-UHFFFAOYSA-N 285.391 3.563 0 50 CHAA CCC(=O)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21 921843123 XICCSCJJWHSZJK-WBVHZDCISA-N 281.355 3.778 0 50 CHAA C[C@H](NCc1cc(F)ccc1-n1cccn1)C1=CCCCC1 952976518 SMBDTUMCGRUZKU-AWEZNQCLSA-N 299.393 3.990 0 50 CHAA Cc1nc2cc(-c3ccc(CCN)cc3)ccc2s1 1243936749 CXBQOHGSAFKXHQ-UHFFFAOYSA-N 268.385 3.773 0 50 CHAA Cc1ccoc1-c1cc(C(=O)NC2CC2)c2ccccc2n1 1875323958 DYZPTOSSSASJSG-UHFFFAOYSA-N 292.338 3.695 0 50 CHAA CCC(CC)N(C)C(=O)[C@@H](OC)c1ccccc1Cl 1875347223 ROSMAQMNSZLFJF-AWEZNQCLSA-N 283.799 3.675 0 50 CHAA CCCC(=O)Nc1c(Cl)nc(C)c(Cl)c1C 53022 INEDJAHTRDMHTC-UHFFFAOYSA-N 261.152 3.744 0 50 CHAA O=c1oc(-c2ccc(Cl)cc2)nc2ccccc12 97064 OMXNVOLVJFGYGQ-UHFFFAOYSA-N 257.676 3.508 0 50 CHAA CN(Cc1ccccc1)Cc1ccc(Br)o1 278768 CGZGBBKZLOCSRV-UHFFFAOYSA-N 280.165 3.674 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)Cc1cccs1 311672 BWWHJOCWPLQMOZ-UHFFFAOYSA-N 265.765 3.891 0 50 CHAA Cc1ccc(C(C)C)c(OCCn2nnc3ccccc32)c1 311980 ALOUWGDWKRQYPT-UHFFFAOYSA-N 295.386 3.942 0 50 CHAA O=C(Cc1coc2ccc3ccccc3c12)N1CCCC1 351921 JRPSAWORWRFWDY-UHFFFAOYSA-N 279.339 3.751 0 50 CHAA O[C@@H](c1ccccc1Cl)[C@H](O)c1ccccc1Cl 391526 PRPZPQDFVUBHDN-OKILXGFUSA-N 283.154 3.760 0 50 CHAA O=C(Nc1ccccc1Cl)OCc1ccco1 396557 ZODAVZMAXFXSRN-UHFFFAOYSA-N 251.669 3.682 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)NC1CCCC1 461682 RJKJIPNJLPKCCN-CMDGGOBGSA-N 267.731 3.551 0 50 CHAA COc1cc(C)ccc1OCCCCN1CCC[C@@H](C)C1 2822856 XWYUDWFBWDHLML-MRXNPFEDSA-N 291.435 3.895 0 50 CHAA Cc1ccc(F)cc1NC(=O)COc1ccccc1Cl 3602858 DDCGPIIZVPCGAB-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA CCCc1c(C)nc2ccccc2c1SCC(=O)O 4951264 YADYLEBQAYDAAM-UHFFFAOYSA-N 275.373 3.672 0 50 CHAA CC(C)Oc1ccc(NC(=O)c2ccc(F)cc2)cc1 5049173 NXEYTEKAFXXFHK-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA Cc1ccc(C(C)(C)C)c(OCCCn2ccnc2)c1 6404468 FKZRBWQCUBGXRC-UHFFFAOYSA-N 272.392 3.958 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1c(F)cccc1F 8494924 GTAWTLGHKDSFEY-AWEZNQCLSA-N 291.297 3.761 0 50 CHAA CC[C@H](C)N(C(=O)Nc1ccc2c(c1)OCO2)[C@H](C)CC 13320103 JSFFJQRYMRMXRN-TXEJJXNPSA-N 292.379 3.846 0 50 CHAA COc1ccc(C[C@@H](C)NCCc2ccccc2F)cc1 23283540 WVYJFHFSAVTSMH-CQSZACIVSA-N 287.378 3.598 0 50 CHAA Fc1ccc2ncc(Br)c(Cl)c2c1 41702300 NYHQVBUXWYXYLI-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro Cc1cccc([C@@H]2CCCN(C(=O)c3ccoc3)C2)c1 77323361 VDZSTBCLIVRJII-OAHLLOKOSA-N 269.344 3.608 0 50 CHAA c1ccc(CN2CCC(c3nccn3CC3CC3)CC2)cc1 82107305 BRWFLVMYSVPHJJ-UHFFFAOYSA-N 295.430 3.673 0 50 CHAA CSc1ccccc1-c1ncccc1C(=O)N1CCCC1 97447008 KIGSHQUMZUFGTN-UHFFFAOYSA-N 298.411 3.707 0 50 CHAA CCc1nnc(COc2ccc(C(C)=O)cc2Cl)s1 119533236 DEWKOWZKERXOSU-UHFFFAOYSA-N 296.779 3.536 0 50 CHAA COc1ccccc1CNc1ncnc2c(C)cccc12 170668995 CCGKHXFMDJUOIO-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA Cc1cccc(-n2c3ccncc3c3cnccc32)c1 202707378 WAQDNMLJAYQJRN-UHFFFAOYSA-N 259.312 3.882 0 50 CHAA in-vitro CO[C@H]1CCN(Cc2ccc(SC3CCCCC3)o2)C1 215243563 KBBQWNPGXJAEKG-ZDUSSCGKSA-N 295.448 3.925 0 50 CHAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ccncc1 249234508 LHQRDAMNCVMUJH-QSPRXWTASA-N 284.403 3.571 0 50 CHAA Clc1cncnc1Oc1ccc(-c2ccccc2)nc1 302790003 XZOJSTIOTWWOIW-UHFFFAOYSA-N 283.718 3.984 0 50 CHAA Cc1nnc([C@@H](C)NCCSC2CCCCC2)s1 337326743 WNAPFUCQIJMTTE-SNVBAGLBSA-N 285.482 3.563 0 50 CHAA O=C(CCCCCn1cccc1)Nc1ccc(Cl)cn1 604419325 SPFZVJZVEGEIRO-UHFFFAOYSA-N 291.782 3.736 0 50 CHAA FC(F)c1ccc(-c2noc([C@H]3CC=CCC3)n2)cn1 664958928 HRSYRCPLUXHYEK-VIFPVBQESA-N 277.274 3.893 0 50 CHAA Cc1ccc(-c2cccc(CN(C)C[C@H]3CCOC3)c2)o1 823709388 PCKPWMKDMBJPHI-MRXNPFEDSA-N 285.387 3.723 0 50 CHAA Cc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)o1 827801582 VVTOXPREZLBDBW-UHFFFAOYSA-N 287.403 3.811 0 50 CHAA COCCC[C@H]1CCCN(Cc2cc(C)c(C)o2)C1 1506410574 MIOKYNJJIDRLNK-OAHLLOKOSA-N 265.397 3.535 0 50 CHAA Cc1cc(Cl)ccc1CN1CCC[C@@]2(CCC[C@H]2O)C1 1704311275 CDPIJRLISXCUBL-SJORKVTESA-N 293.838 3.775 0 50 CHAA CCc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1 45233 FFFVZPCVNOFAPL-UHFFFAOYSA-N 283.371 3.883 0 50 CHAA Cc1ccnc(Nc2nc(-c3ccncc3)cs2)c1 88501 QONSPCMVAHVLGB-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA COc1ccc(CN2C[C@@H](C)C[C@@H](C)C2)c(C)c1C 220098 QLODLMUCFHGYSF-BETUJISGSA-N 261.409 3.790 0 50 CHAA COc1cc(CN[C@H]2CCCc3ccccc32)cc(OC)c1 263773 ZIECMJLJJMFKOW-IBGZPJMESA-N 297.398 3.871 0 50 CHAA Cc1cc(C)c(S(=O)(=O)N(C)C2CCCCC2)c(C)c1 271450 YNRUXBUATPJZTH-UHFFFAOYSA-N 295.448 3.565 0 50 CHAA O=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 586085 XKSKHZNCGTUJEG-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA CCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1 2570131 YLAHLUPONQVSOT-UHFFFAOYSA-N 258.104 3.651 0 50 CHAA in-vitro O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 3560940 XABBDPZPHPMPSG-UHFFFAOYSA-N 299.223 3.977 0 50 CHAA O=C(O)c1cc(-c2ccccc2F)nc2ccccc12 3883871 DKOMWOZFQXNJAQ-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA in-vitro C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 4023565 LUJVUUWNAPIQQI-MGGVOPSTSA-N 284.399 3.863 0 50 CHAA biogenic Cc1scc(C(=O)Nc2ccon2)c1-c1ccccc1 4195962 GFFALCSDYJBCIZ-UHFFFAOYSA-N 284.340 3.964 0 50 CHAA Cc1ccccc1CSc1nnc(-c2ccco2)o1 4828671 SLIVHCYGGXCANA-UHFFFAOYSA-N 272.329 3.930 0 50 CHAA CC(C)c1cc(C(=O)Nc2ccccc2)c(N)s1 6358857 PLCGRANNSRSMRT-UHFFFAOYSA-N 260.362 3.706 0 50 CHAA O=C(OC[C@H]1CCCO1)c1ccc(-c2ccccc2)cc1 6703475 HWRPSOGKILONEF-QGZVFWFLSA-N 282.339 3.689 0 50 CHAA CC[C@H](C)c1ccccc1NC(=O)c1c(Cl)cnn1C 6730259 VAURUCMPLSSQBL-JTQLQIEISA-N 291.782 3.839 0 50 CHAA CCN(CC)CCNC1CCC(c2ccccc2)CC1 19919195 NDGOOEIFOYZLLM-UHFFFAOYSA-N 274.452 3.644 0 50 CHAA c1ccc(-c2ccc(CN[C@@H]3CN4CCC3CC4)cc2)cc1 20477219 QDOXHTUVVNVSEI-HXUWFJFHSA-N 292.426 3.537 0 50 CHAA COc1ccc2c(c1)[C@H](O)CC1(CCCCCC1)O2 32917428 DKEQHIFEPRBBMT-CQSZACIVSA-N 262.349 3.604 0 50 CHAA CCOC(=O)c1ccc(Cl)c(C(F)(F)F)c1 44200329 JGRYXJCSMVVDHR-UHFFFAOYSA-N 252.619 3.536 0 50 CHAA CCc1ccc(-c2c(-c3ccccc3)ncn2CCCO)o1 65398956 JMUTWAAWBFUWGT-UHFFFAOYSA-N 296.370 3.755 0 50 CHAA c1ccc(C(c2ccccc2)c2nncn2C2CC2)cc1 67804536 IXSVSVULAROBHN-UHFFFAOYSA-N 275.355 3.793 0 50 CHAA Cc1nnc(-c2cccc(-c3ccccc3CO)c2)s1 67973531 KJUXEDSICZOKDD-UHFFFAOYSA-N 282.368 3.673 0 50 CHAA CC(C)Oc1cccc(-c2cccc([C@@H](C)O)n2)c1 96141133 MTJBOVJDDUNBBN-GFCCVEGCSA-N 257.333 3.589 0 50 CHAA CCNc1nnc(SCc2cccc(C(C)C)n2)s1 122964237 FWHHBQLSLKZVBO-UHFFFAOYSA-N 294.449 3.781 0 50 CHAA CCSc1cccc(NC(=O)Nc2cccnc2)c1 172177388 ZSMVUKRPORWRDJ-UHFFFAOYSA-N 273.361 3.838 0 50 CHAA O=C(Nc1ccsc1)Nc1nc2c(s1)CCCC2 179035909 MSFAHWNLVRNYFP-UHFFFAOYSA-N 279.390 3.727 0 50 CHAA C[C@@H](c1ccon1)N(C)Cc1cc(-c2ccccc2)no1 216172630 NXKWYOHCOSJUER-LBPRGKRZSA-N 283.331 3.523 0 50 CHAA CC[C@@H](c1ccccn1)N(C)Cc1cc(C(C)C)no1 216293797 SOWVREKJCXVSJG-INIZCTEOSA-N 273.380 3.776 0 50 CHAA CC(=O)Nc1ccc(-c2noc(-c3cscc3C)n2)cc1 225589593 SGVHLECOEBCSMW-UHFFFAOYSA-N 299.355 3.732 0 50 CHAA Cc1ccc(C)c(NC(=O)Nc2cc(C3CC3)n(C)n2)c1 290582985 XIOUCVVGYSOXMX-UHFFFAOYSA-N 284.363 3.558 0 50 CHAA O=C(Nc1ccc(C(=O)O)c(F)c1)c1cc2ccccc2o1 319312563 FFTKGPNFHRNYOJ-UHFFFAOYSA-N 299.257 3.522 0 50 CHAA Cc1cc(C)c2c(c1)[C@H](NCc1cnc(C)o1)CCCO2 335281531 SVWOVHPYHHRYSF-MRXNPFEDSA-N 286.375 3.603 0 50 CHAA C[C@@H](CCc1ccsc1)NCc1nnc(C2CC2)s1 414326306 NGZXIHAKKVEQKB-JTQLQIEISA-N 293.461 3.588 0 50 CHAA CC(=O)c1cc2c(cc1C)[C@@H](C)CC(C)(C)N2C(C)=O 575473080 FTAGWBFYWZRCEF-NSHDSACASA-N 273.376 3.836 0 50 CHAA O=Cc1cc(Cl)cc(Cl)c1Br 575678872 JEIXEEGWEVEHNT-UHFFFAOYSA-N 253.910 3.568 0 50 CHAA O=C(NCc1ccc(C2CC2)cc1F)c1cc2occc2[nH]1 816791270 IVWQVUXCCLQHJG-UHFFFAOYSA-N 298.317 3.707 0 50 CHAA COc1cc(N=c2cc(C)[nH]c3ccccc23)cc(OC)c1 1175102680 FOUXGSBCIMVZAE-UHFFFAOYSA-N 294.354 3.726 0 50 CHAA O=C(Nc1c(Cl)cccc1Br)C1CCC1 1775997791 MNWQGCSIRVEMSV-UHFFFAOYSA-N 288.572 3.841 0 50 CHAA CCCN1CCC[C@H](n2ccnc2C2CCCCC2)C1 1857676962 NKRZYQOVKVUCGH-INIZCTEOSA-N 275.440 3.978 0 50 CHAA C=CC(=O)N[C@H](CC)c1ccc(OC2CCCC2)cc1 1875365991 KNYBTQUVPJYSPA-MRXNPFEDSA-N 273.376 3.761 0 50 CHAA Cc1nc(/C=C/c2cncs2)sc1Br 2325854780 UJEXXYYQHUHGBI-NSCUHMNNSA-N 287.207 3.841 0 50 CHAA Clc1ccc(OCC2=NCCc3ccccc32)cc1 1416 YHDHSSBAHPSMPM-UHFFFAOYSA-N 271.747 3.764 0 50 CHAA in-man CCC[C@H](C(N)=O)C1=NC2(CCCCC2)Cc2ccccc21 32948 QMCLDAYMXJVDHJ-INIZCTEOSA-N 298.430 3.636 0 50 CHAA CC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1 122931 FBGBEOUJBYYJOM-UHFFFAOYSA-N 277.327 3.884 0 50 CHAA O=C(O)c1cccnc1Oc1cccc(C(F)(F)F)c1 167695 OBRGOFGSXWAVNZ-UHFFFAOYSA-N 283.205 3.591 0 50 CHAA Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)c(C)c1 291892 WGWLAMPEILQKFT-UHFFFAOYSA-N 293.374 3.640 0 50 CHAA Cc1ccc(NC(=S)NCc2ccc(F)cc2)c(C)c1 306597 ZSGGQUAGSGVECI-UHFFFAOYSA-N 288.391 3.929 0 50 CHAA CCN(C(=O)Cc1ccc(C)cc1)c1ccccc1 465872 RAMJZKCWRSFQNZ-UHFFFAOYSA-N 253.345 3.591 0 50 CHAA O=c1ccc2ccc(OCc3c(F)cccc3F)cc2o1 612125 KJIBMVGAKGMBAR-UHFFFAOYSA-N 288.249 3.650 0 50 CHAA biogenic COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1 899213 VLEUZFDZJKSGMX-ONEGZZNKSA-N 256.301 3.580 0 50 CHAA biogenic,investigational COCCNCCCCOc1cc(C(C)C)ccc1C 3462399 CDRZQJYCUWNAOG-UHFFFAOYSA-N 279.424 3.513 0 50 CHAA O=C(c1noc2c1CCCCC2)N1CCCc2ccccc21 7000004 FFZMGTCBXXYDCK-UHFFFAOYSA-N 296.370 3.537 0 50 CHAA COc1cccc(C(=O)[C@H]2CCCN(C3CCCC3)C2)c1 14970813 AAZFPZJVTNLFOV-HNNXBMFYSA-N 287.403 3.533 0 50 CHAA Cc1ccccc1-c1cccc(-c2ccn(CCCO)n2)c1 20602981 RXMALWJFXZXFGW-UHFFFAOYSA-N 292.382 3.908 0 50 CHAA Cc1cc(C)nc(NCc2ccccc2OC(F)(F)F)n1 32529821 FKBYGRITWWPJTA-UHFFFAOYSA-N 297.280 3.604 0 50 CHAA COC(=O)c1scc(-c2ccccc2)c1-n1cccc1 34150080 MPEGFYGBQCLDNE-UHFFFAOYSA-N 283.352 3.992 0 50 CHAA CC(C)C(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 65410393 ALLNVNVDRANGEP-CQSZACIVSA-N 295.373 3.792 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2nc[nH]c2C)C1 91738399 HRJYQTSPKDDCQO-QGZVFWFLSA-N 289.423 3.593 0 50 CHAA CCCCNC(=O)N1CCC[C@](C)(c2ccccc2)C1 91849298 WVPUWLUACHXUTM-KRWDZBQOSA-N 274.408 3.550 0 50 CHAA c1ccc2nc(CN3CCCC[C@H]3c3cn[nH]c3)ccc2c1 124963151 SJTKZEQPHMICRQ-SFHVURJKSA-N 292.386 3.685 0 50 CHAA C[C@H](c1ccccn1)N(C)Cc1ccccc1N1CCCC1 131668936 LKVKZDFGAQXSCJ-MRXNPFEDSA-N 295.430 3.875 0 50 CHAA C[C@H](NCc1cccnc1Oc1cccc(F)c1)C1CC1 177213387 BXQPZVJMXOJMKC-LBPRGKRZSA-N 286.350 3.901 0 50 CHAA Cc1nc(-c2cccc(NCc3cocn3)c2)oc1C 192329677 PZBNTOMCSWCBTC-UHFFFAOYSA-N 269.304 3.559 0 50 CHAA CCCC1(c2noc(CCc3c(C)noc3C)n2)CCC1 420519188 XVKPWKRPKZTEKP-UHFFFAOYSA-N 289.379 3.681 0 50 CHAA S=C(NCC[C@H]1C[C@H]2C=C[C@H]1C2)Nc1ccccc1 606428344 GKSFBTGQEWMXRT-IHRRRGAJSA-N 272.417 3.575 0 50 CHAA FCc1ccc(OC(F)(F)F)c(Br)c1 616579833 HRNPMXBBGUQWJV-UHFFFAOYSA-N 273.023 3.817 0 50 CHAA C1=C(c2nc(N3CCOCC3)cc3ccccc23)CCC1 1239786944 UHXZKGNNHWHRBA-UHFFFAOYSA-N 280.371 3.639 0 50 CHAA Cc1nonc1CN[C@H](Cc1ccccc1)C1CCCCC1 1506399601 OYLXYNKBPGFNIR-QGZVFWFLSA-N 299.418 3.659 0 50 CHAA O=C([C@H]1CCC2(CC2)C1)N1CC[C@H](c2cccs2)C1 1875315814 IUAFECDFNWPMGU-STQMWFEESA-N 275.417 3.644 0 50 CHAA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2CN)c1 2050024748 GWDJQQFHOYZDCW-UHFFFAOYSA-N 277.371 3.615 0 50 CHAA CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1 36628 SGKCLSIVSBBHCJ-UHFFFAOYSA-N 286.308 3.651 0 50 CHAA CCOc1ccccc1Nc1ncnc2ccccc12 71694 RKHWMZXKYPZTMP-UHFFFAOYSA-N 265.316 3.772 0 50 CHAA CCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 101456 CZTAIVOACKUJQR-UHFFFAOYSA-N 294.306 3.775 0 50 CHAA biogenic O=C(CCNc1ccc(F)c(Cl)c1)c1ccco1 133770 PDDSWKQHNZUESJ-UHFFFAOYSA-N 267.687 3.757 0 50 CHAA CCCN(CCC)C(=O)Nc1ccc(Cl)cc1 392860 KNWAUMZJOYFRCO-UHFFFAOYSA-N 254.761 3.994 0 50 CHAA CC(=O)Nc1ccc(OC(=O)Nc2c(C)cccc2C)cc1 400252 XGWLEWWGKGQBON-UHFFFAOYSA-N 298.342 3.873 0 50 CHAA Cc1ccc(-c2cc(C(=O)O)n(-c3cccc(C)c3)n2)cc1 732375 BRMDNCOGNHMNIA-UHFFFAOYSA-N 292.338 3.854 0 50 CHAA CN(C)CCCOc1cccc(Oc2ccccc2)c1 2822236 FIDJDLJDMDGGLA-UHFFFAOYSA-N 271.360 3.809 0 50 CHAA CSc1ccccc1C(=O)N1CCc2ccccc2C1 2876357 NMGOADIZHKKMQD-UHFFFAOYSA-N 283.396 3.607 0 50 CHAA O=Cc1cccn1-c1cc(C(F)(F)F)ccc1Cl 3676294 HBJDWEYLIXGFKO-UHFFFAOYSA-N 273.641 3.962 0 50 CHAA CCN1CCn2c3c(c4cccc(C)c42)CCC[C@H]31 5073507 IACMCONNVAWCFT-OAHLLOKOSA-N 254.377 3.663 0 50 CHAA CCCCOc1cccc(NC(=O)c2ccco2)c1 9777853 SRCVXNSAMMQPRD-UHFFFAOYSA-N 259.305 3.711 0 50 CHAA C[C@H](O)c1ccc(CCc2ccc([C@@H](C)O)cc2)cc1 16267154 ZRUHIGBQPRZIQJ-OKILXGFUSA-N 270.372 3.578 0 50 CHAA C[C@H](c1cccc(-c2ccc(CC(=O)O)cc2)c1)N(C)C 32593145 LFYRYQAFGPSCOB-CYBMUJFWSA-N 283.371 3.603 0 50 CHAA Cc1cc2nccc(Cl)c2cc1Br 36075586 GKXDYZSIIOOPMH-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA Cc1nc(OCc2ccccc2)ccc1Br 40448807 RBXCAMWLXQQRPW-UHFFFAOYSA-N 278.149 3.732 0 50 CHAA in-vitro CC[C@@H](C)N(Cc1cccnc1)Cc1nc2ccccc2[nH]1 55088736 CEGDBOYIFAJGID-CQSZACIVSA-N 294.402 3.759 0 50 CHAA Cc1ccc(-c2c(C)n(O)cc(-c3ccccc3)[n+]2=O)cc1 136255047 VRGKWEQYFVWOGU-UHFFFAOYSA-N 293.346 3.591 0 50 CHAA Nc1cc(Cl)c(OC(F)(F)F)cc1Br 165462279 YSLWHPYYFWSEQP-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA O=C1Nc2ccc(F)cc2/C1=C/c1ccc(Cl)cc1 602993653 QQZJUDPAFZSCGT-QPEQYQDCSA-N 273.694 3.972 0 50 CHAA Cc1nc(-c2ccc3ncsc3c2)n(C(C)(C)C)n1 670462194 IUCNDOAFTLPBJV-UHFFFAOYSA-N 272.377 3.618 0 50 CHAA Oc1ncccc1-c1noc([C@H]2C[C@H]2C2CCCCC2)n1 874435247 OXARPYFNCJBBGD-STQMWFEESA-N 285.347 3.521 0 50 CHAA O=C(O)c1ccc(-c2cnc3cccc(F)c3c2)cc1 1236064386 ONLRIHLAKOQTDR-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA Cc1cnc(C)c(NCCCn2ccc3ccccc32)n1 1529159882 UBTNXUVFKXOGGL-UHFFFAOYSA-N 280.375 3.550 0 50 CHAA CCc1nc2cc(-c3cc(Cl)c(O)cc3C)cnc2[nH]1 1772817262 AEZMVOBGMGNNIM-UHFFFAOYSA-N 287.750 3.855 0 50 CHAA O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@H]1c1ccccc1 1775974949 AFDCLEVNIRQHSK-ZSYWTGECSA-N 291.394 3.710 0 50 CHAA COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1 1857538846 VLEUZFDZJKSGMX-UHFFFAOYSA-N 256.301 3.580 0 50 CHAA CC(C)(C)OC(=O)C[C@H]1CCCc2ccc(C(=O)O)cc21 1857780020 VQZYWIRAIJMELR-GFCCVEGCSA-N 290.359 3.537 0 50 CHAA Cc1cnn(-c2ccc(-c3nccc4ccncc34)cc2)c1 2325855275 QBFSXMDINIIJIK-UHFFFAOYSA-N 286.338 3.791 0 50 CHAA O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O 58246 ISVZIHOQKCBQSD-UHFFFAOYSA-N 297.137 3.830 0 50 CHAA biogenic,in-vitro Cc1ccccc1[C@H]1C[C@H](c2cccs2)Nc2ncnn21 223010 ZTSAUJLQGOIQAM-ZIAGYGMSSA-N 296.399 3.794 0 50 CHAA CC(C)(C)C(=O)Sc1nc2ccccc2s1 312492 AEDQSVQIZOANMZ-UHFFFAOYSA-N 251.376 3.961 0 50 CHAA CC[C@@H](C(=O)Nc1ccccc1O)c1ccccc1 363594 KQTZLQVRSIKEDW-CYBMUJFWSA-N 255.317 3.525 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(C)n2)c(Cl)c1 458080 WZPRFJDGLJEIML-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA c1cc2c(cc1CNc1ccc(N3CCCC3)cc1)OCO2 527925 FCJQAJIQEUVZEO-UHFFFAOYSA-N 296.370 3.628 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1 2831634 SASNELOZVTWLSU-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA COc1cc2c(cc1NC(=O)C1CC1)oc1ccccc12 3135805 TWMLGRZAPBVBQS-UHFFFAOYSA-N 281.311 3.943 0 50 CHAA CCCN(CCC)[C@H]1CCc2cccc(OC)c2C1 3650259 SPOMVKJPPZWHRF-HNNXBMFYSA-N 261.409 3.675 0 50 CHAA in-vitro O=c1[nH]c2ccccc2n1CCCSc1cccs1 4317771 LUAGHYXWBYJDFN-UHFFFAOYSA-N 290.413 3.574 0 50 CHAA COc1cc(C)ccc1OCC(=O)Nc1c(C)cccc1C 4542824 YBTKQEULTPDVNM-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA COc1ccc(N[C@H]2CCc3ccccc3C2)c(OC)c1 4981211 XVSGAZFDWRGODG-HNNXBMFYSA-N 283.371 3.673 0 50 CHAA CC(C)COc1ccc(NC(=O)Cc2ccccc2)cc1 6697441 CCXZDAAOOKEXKH-UHFFFAOYSA-N 283.371 3.903 0 50 CHAA CC[C@@H](NC(=O)Nc1ccc(OC)cc1)c1ccccc1 6731611 KYNKZVYKBSVQKS-MRXNPFEDSA-N 284.359 3.968 0 50 CHAA COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 6741821 WRWPPHMCHXLSNS-UHFFFAOYSA-N 278.258 3.617 0 50 CHAA CCC(=O)Nc1cccc(OCCc2ccccc2)c1 8722974 PWONEQCKCAKQFM-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA Cc1cc(C)c(OCc2nc(-c3ccncc3)no2)c(C)c1 16527150 LEELSHRLIYVEKO-UHFFFAOYSA-N 295.342 3.636 0 50 CHAA FC(F)(F)c1ccc(-n2ccnc2-c2ccncc2)cc1 71388690 PFIRFDBEZTYLPV-UHFFFAOYSA-N 289.260 3.953 0 50 CHAA O=C(Nc1ccccc1CCOc1ccc(F)cc1)C1CC1 82121701 KKWAZIJHRIWTDG-UHFFFAOYSA-N 299.345 3.796 0 50 CHAA Fc1cccc(Br)c1CNCc1ccccc1 85476940 AZSFPFGHUNVLDO-UHFFFAOYSA-N 294.167 3.878 0 50 CHAA in-vitro CCCn1nc(C)nc1Cc1c(F)ccc(Cl)c1F 96163819 DGJGKEGUQIGHBF-UHFFFAOYSA-N 285.725 3.519 0 50 CHAA Clc1ccccc1CN[C@H]1CCN(c2ccccc2)C1 114909379 QPTVIKKHXRUDKR-HNNXBMFYSA-N 286.806 3.709 0 50 CHAA CCCCCCOc1ccc(Cc2ncc[nH]2)cc1 148013583 GBBSBEFPASRVJB-UHFFFAOYSA-N 258.365 3.960 0 50 CHAA C[C@@H](C1CC1)n1cc(NC(=O)c2cccc3[nH]ccc23)cn1 189355940 MIRPVRTUTFUVRL-NSHDSACASA-N 294.358 3.588 0 50 CHAA CCN(CC)C(=S)SC[C@@H]1CCC(F)(F)C1 253400992 MEEKYPVWCAONDH-SECBINFHSA-N 267.410 3.782 0 50 CHAA Cc1ccc2[nH]cc(-c3cc(N4CCCCC4)ncn3)c2c1 534656017 HRSJGPVCOILLBV-UHFFFAOYSA-N 292.386 3.924 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(Cl)c(Cl)n1 584601034 KPVGSBWJGVRKFU-UHFFFAOYSA-N 263.124 3.735 0 50 CHAA CCCCn1ncc(NC(=O)c2csc(C)c2)c1C 585081933 DEZADEPGTCXWAB-UHFFFAOYSA-N 277.393 3.614 0 50 CHAA CC(C)Cc1ccc(CN2CCCN3CCC[C@H]3C2)s1 821459966 SPKKVZWHMAPHLH-HNNXBMFYSA-N 292.492 3.617 0 50 CHAA O=C(Nc1ccc(Cl)cn1)N1CCCCCCCC1 836237728 ASHKUZRBFJBWPY-UHFFFAOYSA-N 281.787 3.923 0 50 CHAA C[C@H](c1cccc(O)c1)N(C)Cc1cc(O)cc(Cl)c1 1474385372 FLWVJQABDHFJOG-LLVKDONJSA-N 291.778 3.944 0 50 CHAA O=C1C[C@@H](c2ccc(O)cc2)Oc2cc3occc3cc21 1772820260 ZPDVPPPMIRNLSA-INIZCTEOSA-N 280.279 3.845 0 50 CHAA CC(C)(C)c1ncc(-c2nccn2C2(C3CC3)CC2)cn1 1857733706 VLJSERUBINIULR-UHFFFAOYSA-N 282.391 3.537 0 50 CHAA CC(C)C1=NO[C@@H](C(=O)Nc2ccc(C(C)C)cc2)C1 1875353864 JAKAYDZMNQWDKG-OAHLLOKOSA-N 274.364 3.549 0 50 CHAA O=C(Nc1ccc2c(c1)CCC2)NC1CC(C2CCC2)C1 2325842769 HYUPFXMWXLGSOW-UHFFFAOYSA-N 284.403 3.876 0 50 CHAA O=C(Nc1cccc(SC(F)(F)F)c1)c1cccnc1 65737 YIDXOWDFTZQULO-UHFFFAOYSA-N 298.289 3.946 0 50 CHAA CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1 154247 HLGLVMKQMJKHKR-UHFFFAOYSA-N 259.309 3.616 0 50 CHAA Cc1ccc(SCC(=O)Nc2ccccc2)cc1 287983 PQOHSSFPAWVHAH-UHFFFAOYSA-N 257.358 3.726 0 50 CHAA Cc1c(C=O)c2ccccc2n1Cc1ccc(F)cc1 337027 FBROSICYDAPWQA-UHFFFAOYSA-N 267.303 3.950 0 50 CHAA Cc1ccc(NCc2nc3ccccc3n2C)cc1C 348694 QBCJVIIPDOTWHF-UHFFFAOYSA-N 265.360 3.802 0 50 CHAA CCC(=O)c1ccc(OC(=O)c2ccc(F)cc2)cc1 359020 ATWLYJLZLSNNJQ-UHFFFAOYSA-N 272.275 3.638 0 50 CHAA COc1ccc(Nc2nc3ccccc3nc2C)cc1 434886 ZRFALEFOAQGSHL-UHFFFAOYSA-N 265.316 3.690 0 50 CHAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1 469619 QZAXDRGPEALUFX-UHFFFAOYSA-N 290.750 3.531 0 50 CHAA COc1ccc(CCNC(=O)c2ccc(C(C)C)cc2)cc1 473833 SBVBKFSYXLNFNC-UHFFFAOYSA-N 297.398 3.791 0 50 CHAA O=C(OCc1c(F)cccc1Cl)c1cccs1 616040 YFUKFHCXSXILEV-UHFFFAOYSA-N 270.712 3.898 0 50 CHAA CCCS[C@H](NC(=O)OCC)C(Cl)(Cl)Cl 2141200 UQDYKVHYXWKDIR-LURJTMIESA-N 294.631 3.572 0 50 CHAA CCCc1c(C)nc2ccc(C(=O)O)cc2c1Cl 2573331 RBHHKHINJXXXSY-UHFFFAOYSA-N 263.724 3.847 0 50 CHAA CSC(=S)OCC12CC3CC(CC(C3)C1)C2 4321847 NXUBJIHTPRHFQV-UHFFFAOYSA-N 256.436 3.867 0 50 CHAA C[C@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2)C1 6703441 AZKKDIDXJAFJST-LBPRGKRZSA-N 297.851 3.832 0 50 CHAA CSc1ccccc1C(=O)[C@H]1CCCN(C2CCC2)C1 12584658 NDWCHZVKDYKROF-ZDUSSCGKSA-N 289.444 3.856 0 50 CHAA CCc1cc(C(=O)Nc2cc(C(C)(C)C)on2)cs1 16580514 DABVPYUHEBWITI-UHFFFAOYSA-N 278.377 3.848 0 50 CHAA CCCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1 33946208 YOSQVMGMENUCDX-INIZCTEOSA-N 259.393 3.832 0 50 CHAA in-vitro O=C1CCCc2ccc(OCc3ccccc3)cc21 34216393 WGTDBZGNCWHCCL-UHFFFAOYSA-N 252.313 3.785 0 50 CHAA COc1cccc2c1C/C(=C\c1ccccc1)C2=O 43763489 XNRXQKNFGNBLAM-JLHYYAGUSA-N 250.297 3.518 0 50 CHAA O=Cc1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1 65349763 YDKKMWLRNXCCMN-UHFFFAOYSA-N 294.228 3.883 0 50 CHAA in-vitro C[C@@H](NC1CCN(Cc2ccccn2)CC1)C1=CCCCC1 67446881 RFQIEKYFSRHAEV-MRXNPFEDSA-N 299.462 3.525 0 50 CHAA CC1(C)C[C@H](c2nccn2CCCc2ccncc2)CCO1 71762388 QMHHIAZTUKRYAG-MRXNPFEDSA-N 299.418 3.584 0 50 CHAA C[C@@H](CCc1ccco1)n1ccnc1-c1ccncc1 72407765 GJOWPWVSISGHCZ-ZDUSSCGKSA-N 267.332 3.732 0 50 CHAA CCC[C@@H]1CCN(Cc2ccc3oc(C(=O)O)cc3c2)C1 160608820 KYGSXVSODFEJDE-GFCCVEGCSA-N 287.359 3.753 0 50 CHAA CC[C@@H]1C([Sn](C)(C)C)=CC[C@@H]1C 169829381 CEXAFSFFYJTIPI-JWQBCWJNSA-N 273.008 3.856 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C=C[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 257346275 XGWRPPUOKMMEOO-BUUWOQABSA-N 290.447 3.527 0 50 CHAA CCN(C(=O)c1ccn(C(C)C)n1)c1cccc(C)c1F 876312623 FYXYQZFLPDHREA-UHFFFAOYSA-N 289.354 3.578 0 50 CHAA CC(=O)Nc1cc(N[C@H]2CC[C@@H]3CCC[C@@H]32)ccc1F 952993037 UVLIKOMZWYSWEG-WHOFXGATSA-N 276.355 3.775 0 50 CHAA C=CC(=O)Nc1ccccc1CN(C)C1CCCCC1 1356509042 KOLFABYJALIYRZ-UHFFFAOYSA-N 272.392 3.576 0 50 CHAA Cc1cccc(C2(N[C@@H]3CCN(c4ccccc4)C3)CC2)c1 1506413022 GNOCSNCJRDWGOJ-GOSISDBHSA-N 292.426 3.853 0 50 CHAA Cc1ccc(NC2(C(=O)N3CC[C@H]3C)CCCCC2)cc1 1506428961 SBKRABVNZUOPLO-OAHLLOKOSA-N 286.419 3.731 0 50 CHAA Cc1[nH]c2ccc(C(=O)Nc3c[nH]nc3C3CC3)cc2c1C 1875270448 VKNNDPYJQKNHNO-UHFFFAOYSA-N 294.358 3.638 0 50 CHAA Brc1ccc2nc(-c3ccccc3)cn2c1 134520 JECUQJPFGTUNCJ-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA O=S(=O)(Cc1ccccc1)c1ccc2ccccc2c1 193170 BFDIYXDNKSFSOY-UHFFFAOYSA-N 282.364 3.814 0 50 CHAA CC1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1 320939 ZVCHMBHRBYHDPJ-QPJJXVBHSA-N 263.768 3.612 0 50 CHAA Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)O)c1 324151 MAFRBSHYNWBBNI-UHFFFAOYSA-N 296.301 3.685 0 50 CHAA CNc1nc(-c2ccc(Br)cc2)cs1 343083 QPDOUKOEOIYXOU-UHFFFAOYSA-N 269.167 3.614 0 50 CHAA in-vitro CCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 361958 LHRZRGGLGJJCEK-UHFFFAOYSA-N 287.746 3.920 0 50 CHAA O=C(CCc1ccccc1)NCc1ccccc1Cl 443312 GMCOHWGFMBHHQI-UHFFFAOYSA-N 273.763 3.589 0 50 CHAA O=Cc1cccc(OC(=O)c2cccc3ccccc23)c1 565985 XINIPTRWPMSUJD-UHFFFAOYSA-N 276.291 3.872 0 50 CHAA CCOC(=O)c1ccc2cc(Br)ccc2c1 1059474 FJNDHRWJMFOBCX-UHFFFAOYSA-N 279.133 3.779 0 50 CHAA CC[C@H](C(=O)Nc1cc(C(=O)O)ccc1C)c1ccccc1 2880964 MVPUXIWGZNRGNE-HNNXBMFYSA-N 297.354 3.826 0 50 CHAA CCCC[C@@H](CC)CNC(=O)c1c(OC)cccc1OC 2989116 ADGTWRVGUNZDHF-CYBMUJFWSA-N 293.407 3.650 0 50 CHAA biogenic O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1 4216381 LQVMQEYROPXMQH-UHFFFAOYSA-N 268.268 3.634 0 50 CHAA in-man O=C(O)c1ccccc1SCc1ccc(F)cc1 5069718 QIXJHCMEEJJMFH-UHFFFAOYSA-N 262.305 3.816 0 50 CHAA Cc1ccnc(SCc2c(F)cccc2Cl)n1 6698521 BNSOJPJTNZSXJN-UHFFFAOYSA-N 268.744 3.870 0 50 CHAA CCCCS(=O)(=O)Nc1cc(Cl)ccc1Cl 6742088 UBLNQLBNEBCWBO-UHFFFAOYSA-N 282.192 3.535 0 50 CHAA FC(F)(F)c1cccc(NCCc2ccccn2)c1 8642938 DXAOMYUOTHEHMW-UHFFFAOYSA-N 266.266 3.755 0 50 CHAA CC(C)(C)c1cc(NC(=O)c2ccc(Cl)cc2)no1 12381613 LNJSLXRFHRTBEF-UHFFFAOYSA-N 278.739 3.878 0 50 CHAA CC[C@@H](C)NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13688973 QLSZNBHZOJOTHO-OLZOCXBDSA-N 271.360 3.522 0 50 CHAA Clc1ccc(NCc2cn3ccccc3n2)cc1 16393712 KJILQOWZJSMPEQ-UHFFFAOYSA-N 257.724 3.600 0 50 CHAA Fc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1 19842509 ZBRJURSSFBOBGU-UHFFFAOYSA-N 290.426 3.666 0 50 CHAA c1ccc(Nc2nccc(-c3ccsc3)n2)cc1 26645975 XATYJVZHWHORMD-UHFFFAOYSA-N 253.330 3.949 0 50 CHAA NC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 41055087 UGSHGMRESUKBOK-UHFFFAOYSA-N 297.745 3.731 0 50 CHAA CCN(Cc1c(F)ccc(C)c1F)CC1CCOCC1 65372453 VNGVXJYZWGORAI-UHFFFAOYSA-N 283.362 3.522 0 50 CHAA CC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2Cl)c1 67772843 KOQOKAYMBTVIQR-UHFFFAOYSA-N 289.718 3.664 0 50 CHAA c1ccc(COCCc2cncc3ccccc23)cc1 82139952 VQAJKEDDTDJMPL-UHFFFAOYSA-N 263.340 3.994 0 50 CHAA COc1cc(O)ccc1/C=C/c1c(OC)cccc1OC 95705072 QTKLRRLBFLUBQP-CSKARUKUSA-N 286.327 3.588 0 50 CHAA in-vitro CCCC[C@H]1C=CCN1C(=O)Nc1ccc2[nH]ncc2c1 96132947 YUMWKGSJPPWGIJ-AWEZNQCLSA-N 284.363 3.525 0 50 CHAA CC[C@H](C)N(C(=O)c1ccc(Cl)cn1)[C@H](C)CC 119563059 OALWDINTPMWGQN-PHIMTYICSA-N 268.788 3.774 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)C1(C)C 239722609 CDTJVLHIKRCGAJ-KJWHEZOQSA-N 292.419 3.582 0 50 CHAA CNC[C@H]1CCN(Cc2cccc(Oc3ccccc3)c2)C1 261958200 OGWHCHYOWQSTPB-QGZVFWFLSA-N 296.414 3.520 0 50 CHAA Cc1ncccc1CN1CC(Cc2ccccc2Cl)C1 328595243 OVDOUYGXWVZZOJ-UHFFFAOYSA-N 286.806 3.718 0 50 CHAA COc1ccc([C@@H](C)N(C)C(=O)c2occ3c2CCC3)cc1 349322309 BSQMTEMGKBSJQC-GFCCVEGCSA-N 299.370 3.610 0 50 CHAA CN1CCN(c2ccnc3ccsc23)Cc2ccccc21 360993992 CZDGPGFAHJBSLU-UHFFFAOYSA-N 295.411 3.753 0 50 CHAA Cc1ccc(C)c(CC(=O)N2CCC[C@@H](C(C)C)C2)c1 622542234 VUSVXNVWHRCQLG-MRXNPFEDSA-N 273.420 3.741 0 50 CHAA Cc1ccc(-c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1 825182603 CVPUFGLQCQLTOW-SFHVURJKSA-N 295.382 3.571 0 50 CHAA C=CC(=O)Nc1c(F)cccc1Oc1ccccc1 1775999369 KRFIGCYOLBCZIB-UHFFFAOYSA-N 257.264 3.743 0 50 CHAA CN1CC[C@@H](n2ccnc2-c2c(Cl)cccc2Cl)C1 1857740755 YCGNLEPOUNZJSY-SNVBAGLBSA-N 296.201 3.734 0 50 CHAA Cc1cc([C@@H]2CCN(c3nccc4c(C)cccc34)C2)on1 1875295103 QWQFTXRQMVEHDI-CQSZACIVSA-N 293.370 3.834 0 50 CHAA Cc1cc(C(=O)N2CC[C@@H](C3CCCCC3)C2)[nH]c1C 1875342649 AXPRURJMIWCIHR-OAHLLOKOSA-N 274.408 3.674 0 50 CHAA Fc1ccc(/C=C/CNc2ccnc3cnccc23)cc1 2325856027 ZNOAKDPTVUYFIJ-OWOJBTEDSA-N 279.318 3.894 0 50 CHAA CCc1ccc(OC(=O)COc2ccc(C)cc2)cc1 38621 DIFSIYMMKRLGCT-UHFFFAOYSA-N 270.328 3.542 0 50 CHAA Cc1ccccc1NC(=O)CSC1CCCCC1 149412 VGCGZIFYQCCNLS-UHFFFAOYSA-N 263.406 3.999 0 50 CHAA O=C(O)/C=C/c1ccccc1Oc1cc(F)cc(F)c1 170418 YYTZSEVRYLWYAZ-AATRIKPKSA-N 276.238 3.855 0 50 CHAA COc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1 185686 ZACZBMSSWOKNMG-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA Fc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1 208530 WYQRIUQJMLUJMA-UHFFFAOYSA-N 258.227 3.682 0 50 CHAA C[C@@H]1S[C@@H](c2ccccc2)N(CCc2ccccc2)C1=O 208818 MHTPHNMQFNQPQF-KSSFIOAISA-N 297.423 3.892 0 50 CHAA O=C(/C=C/c1cccs1)NCCC1=CCCCC1 474406 ZSNFZTRKKHBCTN-CMDGGOBGSA-N 261.390 3.768 0 50 CHAA Cc1ccccc1NC(=O)CSCc1ccccc1 568097 CBJPZNYJSKEHDS-UHFFFAOYSA-N 271.385 3.867 0 50 CHAA O=C(Cc1ccccc1Cl)NCc1ccc(Cl)cc1 2801058 LCEUCXGNGYJNBK-UHFFFAOYSA-N 294.181 3.852 0 50 CHAA CC[C@@H](C)NCCOCCOc1c(C)cc(Cl)cc1C 2822813 NEEPJVKFFAHATP-CQSZACIVSA-N 299.842 3.740 0 50 CHAA CC(C)(C)SCCNC(=O)c1ccc(Cl)cc1 2990682 VCGAYZUOUMEDOO-UHFFFAOYSA-N 271.813 3.602 0 50 CHAA O=C(O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 4205791 UYUNBKRWYMGAKX-VHSXEESVSA-N 261.346 3.655 0 50 CHAA in-vitro O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1 4458526 FTIQBIWISBUJTM-UHFFFAOYSA-N 270.376 3.627 0 50 CHAA Clc1ccc(Cn2nnc3ccccc32)cc1Cl 4487635 PMZBZRBPWQXMQZ-UHFFFAOYSA-N 278.142 3.786 0 50 CHAA O=C(c1ccc(OCc2ccccc2)cc1)N1CCCC1 4843158 KIQWKIPRYXFUQN-UHFFFAOYSA-N 281.355 3.502 0 50 CHAA CN(CCOc1ccccc1Cl)Cc1ccccc1 4907178 OAWYBHWEPXYKHG-UHFFFAOYSA-N 275.779 3.851 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)Cc2ccccc2)c1 6700252 BFPSBDSSRLXUCG-HNNXBMFYSA-N 267.372 3.723 0 50 CHAA Fc1ccc(CSc2nncn2-c2ccccc2)cc1 6715655 XQXCALCTQCQAEH-UHFFFAOYSA-N 285.347 3.699 0 50 CHAA COc1ccccc1Cn1cnc2cc(C)c(C)cc21 7542384 JWAWUUYFZPYWAV-UHFFFAOYSA-N 266.344 3.710 0 50 CHAA CC[C@@H](C)NC(=O)c1cccc(OCc2ccccc2)c1 7668497 LVZYATNIJVHBFB-CQSZACIVSA-N 283.371 3.794 0 50 CHAA Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(O)c1Cl 9260978 QOBLPYMSSJOVMP-UHFFFAOYSA-N 294.141 3.717 0 50 CHAA Cc1ccc(CN2CCC[C@H](N(C)Cc3ccccc3)C2)o1 20781565 VTPNQZRQFKQRMO-SFHVURJKSA-N 298.430 3.684 0 50 CHAA COc1ccccc1C(=O)c1ccccc1Br 34726419 DRXWKWVDVVPSSQ-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA in-vitro COCCc1noc([C@@H](C)Oc2ccc3ccccc3c2)n1 96137905 UVIHDEYOMIQHML-GFCCVEGCSA-N 298.342 3.552 0 50 CHAA COC(=O)c1cc(OC)cc(-c2cc(C)ccc2F)c1 97757178 HPNZDYSHVVTIND-UHFFFAOYSA-N 274.291 3.596 0 50 CHAA Cc1cc(CN2CCC(c3nc4ccccc4o3)CC2)on1 174808136 QQRAAKXDFAADQW-UHFFFAOYSA-N 297.358 3.504 0 50 CHAA C[C@@H](c1ccccc1)c1nc(-c2ccc(O)cc2)no1 229507411 ZMKRYOLDUCFHIO-NSHDSACASA-N 266.300 3.594 0 50 CHAA COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1 238791358 OMZYGXJHKONVSJ-UHFFFAOYSA-N 261.321 3.742 0 50 CHAA C[C@@H]1CC[C@H](Nc2cccc(C[S@](C)=O)c2)C[C@H]1C 252586513 QPMCOMMUNDISSV-LYMQGIMYSA-N 279.449 3.802 0 50 CHAA Fc1cccc(COc2ccc(Br)cn2)c1 255188629 KOFYVGUFUXCBOB-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA Cc1ncc(NC(=O)C2(c3ccccc3C)CCCC2)cn1 585085333 KQBVDKIOZRALQI-UHFFFAOYSA-N 295.386 3.544 0 50 CHAA c1ccc(N2CC[C@@H](NC3(C4CCCC4)CC3)C2)cc1 1506414713 SUEAUKMYKLFYPY-MRXNPFEDSA-N 270.420 3.578 0 50 CHAA CCC[C@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1N(C)C 1565514363 APNLMZZIMWZFKQ-LRDDRELGSA-N 298.833 3.641 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCCCCC[C@H]21 1875262258 RLHGCTLTIWOPEN-DGCLKSJQSA-N 293.798 3.922 0 50 CHAA O=C(Nc1ccc2ccccc2c1)[C@H]1CC2(CCC2)CO1 1875300421 CBNIXSZRLGKBFY-MRXNPFEDSA-N 281.355 3.738 0 50 CHAA O=C([C@@H]1CCC2(CC2)C1)N1CC[C@H](c2ccccc2)C1 1875306336 AORGTGHOTGATJY-CVEARBPZSA-N 269.388 3.583 0 50 CHAA O=C1CCCCN1c1cccc(-c2c[nH]c3ccncc23)c1 1875349741 KVDAGHMJCOBTNT-UHFFFAOYSA-N 291.354 3.747 0 50 CHAA Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1C 64290 PFONGEMKAJFFJK-VMPITWQZSA-N 295.338 3.684 0 50 CHAA CC1(C)C(=O)O[C@@H](c2ccccc2)C2(CCCCC2)C1=O 93366 WRFDQTVPXGCZCB-AWEZNQCLSA-N 286.371 3.830 0 50 CHAA Cc1c(Cl)cccc1NC(=O)CCN1CCC[C@@H](C)C1 176194 AQYOJUSOIYQPOJ-GFCCVEGCSA-N 294.826 3.709 0 50 CHAA CCCc1c(C)c2cc(Cl)c(OC(C)=O)cc2oc1=O 278353 STCAYGQYMILHLG-UHFFFAOYSA-N 294.734 3.633 0 50 CHAA CCOC(OCC)c1cccc(Br)c1 403275 KDHRJLQXMOBXRV-UHFFFAOYSA-N 259.143 3.521 0 50 CHAA in-vitro COc1cccc(OCCCCNCCc2ccccc2)c1 2825226 USUQOQWPCWDKIX-UHFFFAOYSA-N 299.414 3.687 0 50 CHAA CCOC(=O)[C@H]1CCCCCCCCCCC1=O 3075323 ZFGBLKFUXOMVBB-ZDUSSCGKSA-N 254.370 3.649 0 50 CHAA O=C1CCCCCCCCC(=O)OCCCCCCO1 4026253 SXWPIGKEISLSNQ-UHFFFAOYSA-N 284.396 3.768 0 50 CHAA biogenic O=C(O)c1cc(Cl)ccc1OCc1ccc(F)cc1 7603894 FZIHIQSGPAOFJD-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA Cc1ccc2oc(Nc3nc(C)c(C)c(C)n3)nc2c1 8994616 STPKWNFZSPUDJN-UHFFFAOYSA-N 268.320 3.595 0 50 CHAA CCC(C)(C)[C@@H]1CCc2sc3nc[nH]c(=O)c3c2C1 9215904 DTOGNPDRDKHMIQ-SECBINFHSA-N 276.405 3.526 0 50 CHAA O=C(O)C[C@@H](c1ccccc1)c1ccc(Cl)cc1 11628959 CQGBVRBAVJLFOM-AWEZNQCLSA-N 260.720 3.947 0 50 CHAA O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccnc1 15436212 UBTLWEZQSJONPA-UHFFFAOYSA-N 288.350 3.930 0 50 CHAA Cc1ccc(C)c(N2CCN([C@H]3CC[C@H](C)C3)CC2)c1 16662631 IWSJNYGMEDQMRG-YOEHRIQHSA-N 272.436 3.614 0 50 CHAA Clc1ccc(-c2ccc(NCc3cccnc3)nn2)cc1 20734110 MWKIXLUHKKYSNT-UHFFFAOYSA-N 296.761 3.804 0 50 CHAA O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 26544387 DHTATVFNFJNQCP-UHFFFAOYSA-N 280.245 4.000 0 50 CHAA CCCc1cn([C@@H](CC)C(=O)N(C)C)nc1-c1ccccc1 60203741 CEXKXWXRDRVIMG-INIZCTEOSA-N 299.418 3.542 0 50 CHAA O=c1cc[nH]c(-c2ccc(OCc3ccccc3)cc2)c1 65356138 XTVSBONXQKYXBB-UHFFFAOYSA-N 277.323 3.621 0 50 CHAA Nc1ncccc1CN1CCCC[C@H]1c1cccc(F)c1 72421083 RACUHAQVMDKPSM-INIZCTEOSA-N 285.366 3.530 0 50 CHAA C[C@@]1(c2ccccc2)CCCN(Cc2noc(C3CC3)n2)C1 91987617 OFSHIWBQTIIXJY-GOSISDBHSA-N 297.402 3.501 0 50 CHAA COC(=O)c1c(Cl)ccc(Br)c1Cl 94568733 AJLUIZCRLOMULY-UHFFFAOYSA-N 283.936 3.543 0 50 CHAA COC(=O)c1ccnc(-c2ccc(C(C)(C)C)cc2)c1 97757335 AMHRXWOTOYNJTN-UHFFFAOYSA-N 269.344 3.833 0 50 CHAA O=C(NCC1=CCCCC1)c1ccc(CN2CCCC2)cc1 97823658 MFADYNAQCBBTHE-UHFFFAOYSA-N 298.430 3.513 0 50 CHAA OC1(c2ccc(Br)cc2)CCCCC1 116974023 ZAKQPOVEARBCCH-UHFFFAOYSA-N 255.155 3.601 0 50 CHAA C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 205582272 JXQJDYXWHSVOEF-QQXKLLMISA-N 286.415 3.999 0 50 CHAA Cc1cc2[nH]ncc2cc1NC(=O)c1cccn1C(C)C 252497302 QDEUCJWNWNQSKT-UHFFFAOYSA-N 282.347 3.506 0 50 CHAA C[C@@]12CCC[C@]13CC[C@H](O[C@H]1CCCCO1)[C@@]3(C)C(=O)C2 253591678 SSIYISSRFZYJJI-TXTZMMAHSA-N 292.419 3.848 0 50 CHAA Oc1cc(C(F)(F)F)cc(Br)c1Cl 261493611 FVGMEXJBBKYUQP-UHFFFAOYSA-N 275.451 3.827 0 50 CHAA Fc1ccc([C@@H]2CC[C@@H](Nc3nnc(C(F)F)o3)C2)cc1 293092692 OQGXBJSFKSSOLR-MWLCHTKSSA-N 297.280 3.895 0 50 CHAA CSCc1ccc(-c2noc(-c3ccncc3)n2)cc1 356190668 QZPMJKURENCPKJ-UHFFFAOYSA-N 283.356 3.662 0 50 CHAA Cc1ccc(O)c(-c2ccc([C@H](C)N3CCOCC3)cc2)c1 426489350 JZFJRQHYECFVAI-HNNXBMFYSA-N 297.398 3.761 0 50 CHAA Cc1cc(SCc2ccco2)nc(-c2ccccn2)n1 731661070 CLADARGIGFFUHE-UHFFFAOYSA-N 283.356 3.732 0 50 CHAA CCCC[C@H]1C=CCN1C(=O)Nc1ccc(F)c(F)c1 822831063 CTEXZXGPFLWISN-LBPRGKRZSA-N 280.318 3.927 0 50 CHAA Cc1cc(N2CCC[C@]3(CCC[C@H]3O)C2)nc2ccccc12 1704299715 RBSSUYCCWDSBED-IEBWSBKVSA-N 296.414 3.675 0 50 CHAA Cc1nc2cc(-c3ccccc3CO)ccc2s1 1857721512 SRGFPWCHKVPYKR-UHFFFAOYSA-N 255.342 3.764 0 50 CHAA Cc1cc(CN2CCCC2)cc(-c2cccnc2N(C)C)c1 1875251017 QLFQLJJFNXMQCZ-UHFFFAOYSA-N 295.430 3.719 0 50 CHAA Cn1nc(-c2ccc(C(C)(C)C)cc2)nc1C1CC1 2100544780 JISGGVFFOSTMRX-UHFFFAOYSA-N 255.365 3.657 0 50 CHAA O=C(NC[C@@H]1C[C@H]1C1CCC1)N[C@@H]1CCCC2(CCC2)C1 2325843108 UPAJHNDMPSFSHG-XHSDSOJGSA-N 290.451 3.835 0 50 CHAA COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1 37879 SDKYZOSOKCWHDQ-UHFFFAOYSA-N 285.343 3.508 0 50 CHAA CC1(C)C(=O)O[C@H](c2ccccc2)C2(CCCCC2)C1=O 93365 WRFDQTVPXGCZCB-CQSZACIVSA-N 286.371 3.830 0 50 CHAA CCn1c2c(c3cc(Br)ccc31)CCC[C@H]2O 170668 IMTSRRDGTCHQBD-CYBMUJFWSA-N 294.192 3.793 0 50 CHAA Nc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 267420 BFSIRHIRXMIVBW-UHFFFAOYSA-N 259.312 3.965 0 50 CHAA CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 445422 QXYILEBMAAWOSL-KPKJPENVSA-N 294.354 3.605 0 50 CHAA CCN(C(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccccc1 469557 YDSPGPLEWCIMBE-CYBMUJFWSA-N 287.334 3.646 0 50 CHAA Oc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 4673227 DSEZMABEUIPDIM-UHFFFAOYSA-N 272.691 3.763 0 50 CHAA CC(C)Cc1nc2ccccc2c(=O)n1-c1ccccc1 4724603 QDOPKGKSEHCAKO-UHFFFAOYSA-N 278.355 3.584 0 50 CHAA Cc1ccccc1-n1nc(C)c(-c2ccccc2)c1N 4839751 ZMSHYIRTVBBTKA-UHFFFAOYSA-N 263.344 3.738 0 50 CHAA CCC(=O)Nc1ccc(NCc2cccs2)cc1 4935163 QEDZOWBVVYTRPH-UHFFFAOYSA-N 260.362 3.709 0 50 CHAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 5276533 YOGRGJCUTNCLJZ-JWFKEXIPSA-N 292.463 3.751 0 50 CHAA Cc1cc(NCc2ccccc2)nc(-c2ccccc2O)n1 13126624 RWTXTYULNIJWJI-UHFFFAOYSA-N 291.354 3.770 0 50 CHAA CCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1 16602481 HHBKNYHANCZDOJ-UHFFFAOYSA-N 272.348 3.787 0 50 CHAA O=C(O)c1cn(CC2CCCCC2)c2ccccc12 20567036 DKZXRWRMQWNXFR-UHFFFAOYSA-N 257.333 3.920 0 50 CHAA in-vitro CCCCC[C@@H]1C(=O)CC[C@H]1CC(=O)OCCC 38340125 IPDFPNNPBMREIF-STQMWFEESA-N 254.370 3.505 0 50 CHAA COc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)(C)C)cc1 49549158 HQGBLBFNANKSLC-ZDUSSCGKSA-N 299.374 3.770 0 50 CHAA CC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C=O)c1O 60245832 WRHFIAQZSCZHQK-UHFFFAOYSA-N 298.338 3.867 0 50 CHAA Cc1c(Cl)ccc2c(Cl)cc(C(=O)O)nc12 71025604 VYLAJSIIDCFUNY-UHFFFAOYSA-N 256.088 3.548 0 50 CHAA c1nnc(SCCCC2CCCC2)n1C1CC1 170647447 WCZNLMNDKOZBPM-UHFFFAOYSA-N 251.399 3.676 0 50 CHAA O=C(Nc1ccc(OCC2CC2)cc1)C1CCCC1 171948132 AHODDAZPAINNLU-UHFFFAOYSA-N 259.349 3.604 0 50 CHAA CCOC(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C 238292291 HBVBKPLNSJDJOI-UHFFFAOYSA-N 289.331 3.601 0 50 CHAA CCCOc1cc(Br)cc(Cl)c1OC 261493972 MYMSEUIJUNIZOD-UHFFFAOYSA-N 279.561 3.900 0 50 CHAA Cc1cc(-c2nc(C3CCCCC3)no2)nn1C(C)C 331588168 OGBHLGXFWAQUBL-UHFFFAOYSA-N 274.368 3.870 0 50 CHAA CN(CC[C@H]1CC1(F)F)Cc1ccc2ncccc2c1 670448002 PFJVCSHMLIOVFX-AWEZNQCLSA-N 276.330 3.712 0 50 CHAA Clc1ccccc1CCN[C@@H](C1CCC1)[C@H]1CCOC1 924854138 QXKLPDPOIQIOEX-RDJZCZTQSA-N 293.838 3.677 0 50 CHAA C1=C(CCNC2CCN(Cc3ccco3)CC2)CCCC1 952960105 NHDGSRGEBYVJIU-UHFFFAOYSA-N 288.435 3.724 0 50 CHAA Cc1cccc(N2CCC(NCc3cc(C)c(C)o3)CC2)c1 952981418 MNDXRBDLPAVITJ-UHFFFAOYSA-N 298.430 3.963 0 50 CHAA Cc1ccccc1C1(CN=c2cc[nH]c3cnccc23)CC1 2325855568 GLJMNIUXXZKWHW-UHFFFAOYSA-N 289.382 3.504 0 50 CHAA CCN(CC)c1ccc(-c2nnc(-c3ccncc3)o2)cc1 49216 CPUNFNPFMATUCM-UHFFFAOYSA-N 294.358 3.645 0 50 CHAA CC1(C)COC(Nc2ccc(Cl)c(Cl)c2)=N1 94229 CPYSRDAMRCQSGL-UHFFFAOYSA-N 259.136 3.570 0 50 CHAA CCc1cccc(C)c1NC(=O)Cc1ccc(OC)cc1 101348 VYKOOBXRCBUQAX-UHFFFAOYSA-N 283.371 3.747 0 50 CHAA biogenic COc1ccc([C@H]2NN=C(c3ccc(C)cc3)S2)cc1 133909 WHIKUWRYYARDGQ-INIZCTEOSA-N 284.384 3.700 0 50 CHAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2F)c1C 144577 SDHXKIJCKRUULU-UHFFFAOYSA-N 287.334 3.768 0 50 CHAA CCc1cc(C(=O)O)c(NC(=O)c2cccc(C)c2)s1 266463 POBWXVTZXOMTEE-UHFFFAOYSA-N 289.356 3.569 0 50 CHAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1 445276 AIFVXBUWNSFCAJ-CSKARUKUSA-N 294.310 3.539 0 50 CHAA Cc1ccc(C(=O)CCC(=O)Nc2ccccc2F)cc1 451148 YUOZGIAWHDCZMN-UHFFFAOYSA-N 285.318 3.736 0 50 CHAA CC(=O)N1N=C(c2cccc3ccccc23)OC12CCCC2 457132 WURFBDJHNYMQIG-UHFFFAOYSA-N 294.354 3.650 0 50 CHAA Cc1sc2ncnc(NCc3ccco3)c2c1C 2615758 WDUFZXPIPXTHOB-UHFFFAOYSA-N 259.334 3.513 0 50 CHAA O=C(O)c1ccccc1Nc1ccnc(C(F)(F)F)c1 4053425 HBIPTBWKXDEDEJ-UHFFFAOYSA-N 282.221 3.542 0 50 CHAA CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1 6698930 SOMIYGSTZUCVCY-UHFFFAOYSA-N 297.358 3.622 0 50 CHAA Cc1ccc(F)c(NC(=O)Nc2ccc3c(c2)OCO3)c1 6726873 KSAUFOAFVXVDDW-UHFFFAOYSA-N 288.278 3.507 0 50 CHAA CCCNC(=O)Nc1ccc(Br)cc1CC 6727088 HOYSATJLTRZQQQ-UHFFFAOYSA-N 285.185 3.543 0 50 CHAA COc1ccc(C(=O)Nc2cccc(C)c2)cc1C 13945950 PMOHFCDSQOBPFN-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA Cc1cccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1 14291432 UQTFHUSAXPKYRB-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA OC[C@H]1CCCCN1Cc1ccc(-c2ccc(F)cc2)cc1 20600244 FWXWPFQDMCQXRX-LJQANCHMSA-N 299.389 3.840 0 50 CHAA c1ccc(CC[C@@H]2CN(Cc3ccsc3)CCO2)cc1 20601156 CMEAXKKPDFOITE-QGZVFWFLSA-N 287.428 3.582 0 50 CHAA CCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)OCCC 38340126 IPDFPNNPBMREIF-CHWSQXEVSA-N 254.370 3.505 0 50 CHAA in-vitro CC(C)[C@H](C)N(Cc1cccnc1)Cc1ccco1 55224941 KNKRSDHBHHZXPF-AWEZNQCLSA-N 258.365 3.721 0 50 CHAA O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1Cl 65350159 ILFLVNGGZILIJW-UHFFFAOYSA-N 266.655 3.550 0 50 CHAA in-vitro COCC[C@H]1CCCCN1Cc1ccc(Cl)s1 65430559 FHJCZBHDSVPRCA-LLVKDONJSA-N 273.829 3.793 0 50 CHAA Cc1cc(C)n([C@@H]2CCN(Cc3cc4ccccc4o3)C2)n1 65435940 XBBHMHKTUFGFCD-MRXNPFEDSA-N 295.386 3.693 0 50 CHAA COc1ccc(OC)c([C@H](C)n2ccnc2C(C)C)c1 67605196 MAGGDLFBDIUFMZ-LBPRGKRZSA-N 274.364 3.633 0 50 CHAA Cc1noc(-c2ccnc(-c3ccccc3Cl)c2)n1 67786559 BTEPJCVYGGTHSA-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA CCc1nc(C)c(C(=O)N(C)[C@@H]2CCCc3ccccc32)o1 82139225 MIUUMBIVEPEXLL-OAHLLOKOSA-N 298.386 3.695 0 50 CHAA C[C@@H](NCCc1c[nH]c2ccccc12)c1nccs1 86507936 CFKNXLDTVWWQQG-LLVKDONJSA-N 271.389 3.518 0 50 CHAA CC(C)Cc1cc(C(=O)NCc2cc3ccccc3o2)on1 91535035 DIOFEFGNDRNJFE-UHFFFAOYSA-N 298.342 3.549 0 50 CHAA COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CN 95802918 BKIQGJQEBQFKFM-UHFFFAOYSA-N 281.371 3.641 0 50 CHAA O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1C[C@H]2CC[C@H]1C2 101915202 ILTXIAMPDDWGTR-DETPVDSQSA-N 291.350 3.624 0 50 CHAA Cc1nc(C)c(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)o1 152818394 IWNNFCAHKXTXAK-HNNXBMFYSA-N 298.386 3.557 0 50 CHAA O=C(c1cc(Cl)ccc1F)N1C[C@H]2CCC[C@@H](C2)C1 247795036 CBERGNJEVGETKS-QWRGUYRKSA-N 281.758 3.741 0 50 CHAA FC(F)c1nnc(N2CCC[C@@H]2/C=C/c2cccs2)o1 367794559 SNBSKRAQWFCTGM-VUHVRTRXSA-N 297.330 3.751 0 50 CHAA COC(C)(C)C[C@H](C)NC1(Cc2ccccc2)CC1 534662663 BIVXDGWQEUDBEO-AWEZNQCLSA-N 261.409 3.555 0 50 CHAA O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1 591043909 SXODWTVKWZTGHR-UHFFFAOYSA-N 291.354 3.591 0 50 CHAA C[C@@H](CC(=O)N1CCCSC1=S)CC(C)(C)C 725374836 HOQFSXGTYIGGHN-JTQLQIEISA-N 273.467 3.699 0 50 CHAA O=C(C[C@H](c1ccccc1)c1ccco1)NCc1ccco1 827802445 MVXIVSXQMRKLBB-MRXNPFEDSA-N 295.338 3.711 0 50 CHAA Cc1cnc(C)c(-c2ccc3sc(C)nc3c2)n1 1243935478 VJDNGHUZIOBWPQ-UHFFFAOYSA-N 255.346 3.679 0 50 CHAA CC(C)(C)n1cc(N[C@@H](c2ccccc2)c2cnc[nH]2)cn1 1875285585 ROZGAIGGWZLXLS-INIZCTEOSA-N 295.390 3.563 0 50 CHAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)(C)C 94965 IEOQRISDLQBEBW-UHFFFAOYSA-N 292.766 3.832 0 50 CHAA COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1OC 312263 WRGAGHDXEIFJOG-UHFFFAOYSA-N 296.322 3.786 0 50 CHAA biogenic CNCc1cc(Cl)ccc1OCc1ccc(F)cc1 360074 SXAJNLDRZDCMSG-UHFFFAOYSA-N 279.742 3.778 0 50 CHAA O=C(Nc1cc(Cl)ccc1O)C1CCCCC1 362691 FSWGUCYZFVPAOW-UHFFFAOYSA-N 253.729 3.564 0 50 CHAA COc1ccc(NC(=O)c2coc3ccccc23)cc1OC 371529 ZZNLWLNAXZHRFI-UHFFFAOYSA-N 297.310 3.702 0 50 CHAA O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1 401802 ACVZTCINHFMPQD-UHFFFAOYSA-N 273.144 3.702 0 50 CHAA Cc1cc(F)ccc1NC(=O)/C=C/c1ccc2c(c1)OCO2 2549326 QZFGZMHFNZEVLD-XVNBXDOJSA-N 299.301 3.515 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Cc1ccc(F)cc1 2992211 PUZXHWXHCHVQEO-UHFFFAOYSA-N 293.725 3.669 0 50 CHAA C[C@H](N1CCCCC1)C(O)(c1ccccc1)c1ccccc1 3638116 ZOCMPVMKPVJTEP-KRWDZBQOSA-N 295.426 3.797 0 50 CHAA Cc1ccc(CCC(=O)Nc2ccccc2F)s1 4540263 IABGFGCHFSXSMN-UHFFFAOYSA-N 263.337 3.767 0 50 CHAA Cc1cccc(C)c1NC(=O)Nc1ccccc1C(=O)O 4776753 QJKTZELBFAWNJD-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA C[C@@H](NC(=O)Nc1cccc2ccccc12)[C@@H]1CCCO1 6731745 AECSJCCSYOZRGK-WBMJQRKESA-N 284.359 3.529 0 50 CHAA O=C(O)c1ccc(Cl)c(NCc2ccccc2)c1 16578286 GWIIFWIAMWILDD-UHFFFAOYSA-N 261.708 3.650 0 50 CHAA Fc1cccc(CN2CCN(C3CCCCCC3)CC2)c1 19789306 PMVTWECIMYLYKW-UHFFFAOYSA-N 290.426 3.666 0 50 CHAA CCCN1C(=O)c2ccccc2NC12CCCCC2 24099217 IHTBSCMTMGMSOJ-UHFFFAOYSA-N 258.365 3.625 0 50 CHAA Clc1nc(Cl)c2cccc(Br)c2n1 26894529 BHXJPWCPEFXWMH-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA in-vitro Cc1ccc2c(N)c(C(=O)c3ccc(F)cc3)sc2n1 44965670 SMZQYBBHFPDEFK-UHFFFAOYSA-N 286.331 3.557 0 50 CHAA CC(C)(C)NC(=O)c1ccc(Br)cc1Cl 54851064 OFXSAIBJUHEQCH-UHFFFAOYSA-N 290.588 3.631 0 50 CHAA Cc1cc(Br)c2nc(S)sc2c1 65337085 NTFRCPCWLQNGLF-UHFFFAOYSA-N 260.181 3.656 0 50 CHAA in-vitro COc1cccc(-c2cc(C(F)(F)F)ccn2)c1OC 67491020 FADMBWKMYXCHBG-UHFFFAOYSA-N 283.249 3.785 0 50 CHAA Brc1cc2cc[nH]c2cc1Br 82046621 RXYMGJXOXIECHX-UHFFFAOYSA-N 274.943 3.693 0 50 CHAA Cc1cc2cc(C(=O)N(C)[C@H](C)c3ccon3)ccc2o1 91663156 VWGCDNDPBIGVIG-LLVKDONJSA-N 284.315 3.562 0 50 CHAA C[C@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1=O 95527405 NPSQSZQKRNCIPR-AWEZNQCLSA-N 265.356 3.722 0 50 CHAA CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1 96028205 CENKYMQRVLVTLY-SFHVURJKSA-N 262.356 3.745 0 50 CHAA CCN(CC)C(=O)c1ccc(-c2ccncc2C)cc1 96137528 AJBQNDKIBSJEDP-UHFFFAOYSA-N 268.360 3.539 0 50 CHAA COc1ccc(-c2ccc3sc(C)nc3c2)cn1 96148078 JKVRGLABZHVAKM-UHFFFAOYSA-N 256.330 3.675 0 50 CHAA O=C(c1ccc(-c2ccncc2F)cc1)N1CCCCC1 96162409 JEGGOMGOGZTRMU-UHFFFAOYSA-N 284.334 3.514 0 50 CHAA CC(=O)[C@H](Sc1ccc(C)cc1)C(=O)c1ccccc1 100839371 MXQZAHZNHPTZTJ-KRWDZBQOSA-N 284.380 3.928 0 50 CHAA CN1CCC/C1=C1/C=Nc2ccc(Br)cc21 101922057 RLOQVYOHVPFHFT-ACCUITESSA-N 277.165 3.602 0 50 CHAA C[C@@H](Nc1cccc(N2CCCCCC2)c1)c1nccn1C 179959102 KOZRRYNQBRIDKR-OAHLLOKOSA-N 298.434 3.974 0 50 CHAA Cc1ccc([C@H](C)N[C@@H](C)C[C@@H](O)c2cccs2)o1 221691554 JHFUIFVJLHGYIY-WCFLWFBJSA-N 279.405 3.812 0 50 CHAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC2CCCCC2)CC1 238192407 HRKOJZMZCVJXFY-SHTZXODSSA-N 296.455 3.745 0 50 CHAA CO[C@H](C)c1ccc(-c2n[nH]c(C3CCCC3)n2)cc1 426435411 OBCHNMLNSOKDBX-LLVKDONJSA-N 271.364 3.837 0 50 CHAA CC(=O)c1cccc(-c2cccc(COC(C)C)c2)n1 665143696 ICNZMGQIYGBGFY-UHFFFAOYSA-N 269.344 3.876 0 50 CHAA COc1nc2ccccc2cc1-c1ccncc1C 1875246138 ZPHSWBRGEWNEFX-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA C[C@H](c1cccc(-c2cnc3cnccn23)c1)N1CCCC1 2100555105 MBELJBASKAJLKJ-CQSZACIVSA-N 292.386 3.553 0 50 CHAA C[C@@H](NC[C@H](O)c1ccco1)c1cccc2ccsc12 2325744465 KILLUZKSDQRERV-RISCZKNCSA-N 287.384 3.879 0 50 CHAA O=C(c1ccc(-c2ccccc2)cc1)N1CCCC1 235899 AJRXXFNCVVTBKA-UHFFFAOYSA-N 251.329 3.590 0 50 CHAA Cc1ccc(CC(=O)NCCC2=CCCCC2)cc1 472165 UZZMULHHYJDVDD-UHFFFAOYSA-N 257.377 3.544 0 50 CHAA CC(C)Oc1cccc(NC(=O)c2ccc(F)cc2)c1 6703331 IVFFYLKUTDEBJG-UHFFFAOYSA-N 273.307 3.865 0 50 CHAA CC1=C[C@@H](c2ccccc2)n2c(nc3ccccc32)N1 100711228 ULQPGCHZLSRKSF-INIZCTEOSA-N 261.328 3.955 0 50 CHAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 2784020 OAFGHYCNOPLOAQ-NWDGAFQWSA-N 281.281 3.852 0 50 CHAA C=CC(=O)OCc1ccc(Cc2ccccc2)cc1 118625890 GLARBKMIVXLNQX-UHFFFAOYSA-N 252.313 3.507 0 50 CHAA COc1cccc(Cl)c1CNC(=O)CCC1CCC1 252485557 GYUDTKVNNHRPTJ-UHFFFAOYSA-N 281.783 3.545 0 50 CHAA Oc1cc(CC[C@@H]2CCCCN2)cc(-c2cccnc2)c1 71746186 NAVMILZNYBGFKA-KRWDZBQOSA-N 282.387 3.529 0 50 CHAA ClC1(Cl)[C@H]2C[C@@H]3[C@H](C=C[C@H]21)C3(Cl)Cl 71785815 SRGRKWCJBJKYCR-RNGGSSJXSA-N 257.975 3.786 0 50 CHAA C[C@@H]1CN(C(=O)Cc2cccs2)[C@H]1c1ccccc1 266329793 UURAZPSXEZVCSL-MLGOLLRUSA-N 271.385 3.510 0 50 CHAA CC(C)n1nccc1-c1ccc(F)c2cccnc12 426492930 OUBOMIDBWUBAPT-UHFFFAOYSA-N 255.296 3.818 0 50 CHAA CCOC(=O)C[C@H]1c2ccccc2-c2cscc21 242463984 DRVWXWRUAQILHD-LBPRGKRZSA-N 258.342 3.814 0 50 CHAA NC(=S)Nc1ccc(OCc2cccc(Cl)c2)cc1 675009480 ITCDCOMUBSMYHL-UHFFFAOYSA-N 292.791 3.575 0 50 CHAA C=CC(=O)Nc1ncc([C@H]2CCC[C@@H](C)C2)s1 1775997710 QARIDEJJYWUVQH-ZJUUUORDSA-N 250.367 3.561 0 50 CHAA CC(C)Oc1c(F)cc(Br)cc1F 90413142 BJEWMUWBTRMAJT-UHFFFAOYSA-N 251.070 3.515 0 50 CHAA in-vitro O=Cc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1 95495661 LXGPSFMQAPSKJE-UHFFFAOYSA-N 293.366 3.792 0 50 CHAA in-vitro O=C(c1cccc2c1CCC2)N1CCC[C@H](C(F)(F)F)C1 194326251 MGAMAJAYSAOXAY-LBPRGKRZSA-N 297.320 3.590 0 50 CHAA COc1nc2ccccc2cc1-c1nc(C)sc1C 1875250384 UMTRNIRLLKMBLJ-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA Cc1ncsc1CCN(C)[C@H]1CCC(C)(C)C1 352402788 PSCRTQMNXHASJK-LBPRGKRZSA-N 252.427 3.505 0 50 CHAA CSc1nnc(Nc2ccccc2)n1-c1ccccc1 37899 LSESMCQHRUHRCS-UHFFFAOYSA-N 282.372 3.733 0 50 CHAA Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N 56789 OMHOXRVODFQGCA-UHFFFAOYSA-N 254.377 3.675 0 50 CHAA in-vitro C[C@@H]1S[C@@H](c2ccccc2)N(Cc2ccccc2)C1=O 208574 XCLUQWGMVIXYIU-GUYCJALGSA-N 283.396 3.849 0 50 CHAA CC(=O)Nc1ccc(CNc2ccc(C)cc2)cc1 279871 NSUSJWUREXAAMG-UHFFFAOYSA-N 254.333 3.566 0 50 CHAA COc1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 312499 BPZDSNUGLUDKNR-UHFFFAOYSA-N 296.322 3.689 0 50 CHAA biogenic CCOc1c(Cl)cc(C(=O)NC(C)(C)C)cc1Cl 367793 VYACDKNJIPFDTH-UHFFFAOYSA-N 290.190 3.920 0 50 CHAA CCC[C@H](C)C(=O)Nc1nc2ccc(C)cc2s1 456767 MQFKYBONUNVVCJ-JTQLQIEISA-N 262.378 3.979 0 50 CHAA Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)c(C)c1 5961397 ABJRVGOUTQBEBI-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA Cc1[nH]c2ccccc2c1CCNC(=O)OC(C)(C)C 6658297 XNDXNPJGGFMDSV-UHFFFAOYSA-N 274.364 3.544 0 50 CHAA CCCCOc1ccccc1C(=O)Nc1nccs1 6697220 UGMRHUOLLABUHK-UHFFFAOYSA-N 276.361 3.574 0 50 CHAA O=C(C[C@@H](c1ccccc1)c1ccccc1F)NCC1CC1 11761750 PCCPRNRFPQOEGI-KRWDZBQOSA-N 297.373 3.874 0 50 CHAA COC(=O)c1cc2cc3cc(C)ccc3nc2s1 12404917 HQCPJNORMWWLKL-UHFFFAOYSA-N 257.314 3.545 0 50 CHAA CCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1C 12985031 POLLSLJBMPAZFN-UHFFFAOYSA-N 288.391 3.862 0 50 CHAA Cc1cc(C(=O)Nc2ccc(Cl)cc2)cs1 13325651 VFPNIGRJCBQVMU-UHFFFAOYSA-N 251.738 3.962 0 50 CHAA COC(=O)Nc1ccc(Cl)cc1C(F)(F)F 13327585 YNZFNDUBQXUVBB-UHFFFAOYSA-N 253.607 3.537 0 50 CHAA O=C(O)c1ccc(-c2ccccc2Cl)cc1F 38078176 HSXOFSGULVKCHO-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro COc1ccc(Nc2ccnc3ccccc23)cc1OC 41055535 QPKGMDJJCIRGKX-UHFFFAOYSA-N 280.327 3.996 0 50 CHAA CNc1nc(Nc2ccccc2F)nc2ccccc12 41146516 JNMWCSUWHIDKAO-UHFFFAOYSA-N 268.295 3.554 0 50 CHAA CC[C@H](NC(=O)c1cccc(F)c1OC)c1cccs1 67654615 ZJXAGYMSTROQRY-LBPRGKRZSA-N 293.363 3.777 0 50 CHAA Fc1cc(Cl)ccc1-c1cnn2c1CCCC2 71781522 LAIABLFOCQWZIF-UHFFFAOYSA-N 250.704 3.679 0 50 CHAA Cc1nc(-c2cc(Br)ccc2O)cs1 85389668 MCYVVGBTTFREEA-UHFFFAOYSA-N 270.151 3.587 0 50 CHAA in-vitro CCCCOc1cc(F)ccc1-c1nc(C2CC2)n[nH]1 96166360 BPABCZFFSLOFGT-UHFFFAOYSA-N 275.327 3.667 0 50 CHAA CN1C(=O)S/C(=C/Nc2ccccc2Cl)C1=S 100264444 CETNEBJAAHEZLL-RMKNXTFCSA-N 284.793 3.719 0 50 CHAA O=C1CCC[C@@H]2[C@@H]1CCC[C@@]2(O)CCc1ccccc1 100818851 NFYFKILLGXOWOJ-LZLYRXPVSA-N 272.388 3.520 0 50 CHAA O=C(Nc1ccc(Cl)cc1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101863736 PVCPOUAXDFRYDJ-RBJBARPLSA-N 261.752 3.571 0 50 CHAA Cc1cc(Cl)ccc1C(=O)N(C)[C@@H](C)c1cccnc1 153096205 WUYBJPRSCTVZDF-LBPRGKRZSA-N 288.778 3.877 0 50 CHAA CCC1(NC(=O)Nc2ccc3oc(C)nc3c2)CCC1 158833773 JSXRNGHTLOSKCC-UHFFFAOYSA-N 273.336 3.590 0 50 CHAA Clc1ccc2c(c1)OCCC[C@H]2NCc1cscn1 182693289 PRHMGYIIOQVZFP-CYBMUJFWSA-N 294.807 3.800 0 50 CHAA CC1(C)[C@H](c2ccccc2)C[C@H]1N[C@@H]1CCN2CCCC[C@@H]12 230241133 BHQPCLLXCJPZFZ-ZSYWTGECSA-N 298.474 3.785 0 50 CHAA OC[C@@H]1CCC[C@@H]1N[C@H]1CCCCC12CCCCC2 252584449 ANHCAFIQECEFDU-JYJNAYRXSA-N 265.441 3.630 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)Nc1ccc(F)c(F)c1 822831062 CTEXZXGPFLWISN-GFCCVEGCSA-N 280.318 3.927 0 50 CHAA COc1cc2c(cc1CN(C)[C@@H](C)c1cccnc1)CCC2 952974635 UTODQHFOWRXWNJ-AWEZNQCLSA-N 296.414 3.772 0 50 CHAA CCc1noc(NC(=O)c2ccc(OC(C)C)cc2)c1C 1529158544 FAPCPBCLZRKQFN-UHFFFAOYSA-N 288.347 3.585 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(F)ccc3C)C[C@@H]21 1704343025 HSGLDFOVFBYHGY-FHLIZLRMSA-N 291.410 3.507 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1ccc2ncnc(N)c2c1 1772817672 UJFUFEDUFVRFRL-UHFFFAOYSA-N 285.734 3.546 0 50 CHAA CC(C)c1cccc(N(C)Cc2ncc([C@H](C)O)s2)c1 1875260728 ZSZGGDIPKHCKFF-LBPRGKRZSA-N 290.432 3.956 0 50 CHAA Cc1cc(C)cc(C(=O)N(C)Cc2cc(Cl)ccn2)c1 1875296697 JZASMCKKEVULHJ-UHFFFAOYSA-N 288.778 3.624 0 50 CHAA COc1cc(C)cc(OC)c1-c1nccc2ncccc12 2356166384 VQQNFINDUJIXAB-UHFFFAOYSA-N 280.327 3.622 0 50 CHAA Cc1cccc(C)c1NC(=O)NCc1ccccc1 171163 YIYHZJQOHDWNNS-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA Cc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1 193351 DTPKTIRCRNFQNN-UHFFFAOYSA-N 254.260 3.908 0 50 CHAA biogenic COc1ccc(CN2C[C@H](C)C[C@@H](C)C2)c(C)c1C 220108 QLODLMUCFHGYSF-CHWSQXEVSA-N 261.409 3.790 0 50 CHAA COc1ccc(-c2nc(C3CCCCC3)no2)cc1OC 247668 YQQBKMVXRKMALJ-UHFFFAOYSA-N 288.347 3.802 0 50 CHAA CCN(Cc1ccccc1)Cc1ccc(OC)cc1 278358 AVAJAEQSXCBOJE-UHFFFAOYSA-N 255.361 3.717 0 50 CHAA Cc1occc1C(=O)Nc1ccc(Br)cc1F 355433 PDARUEJJHMSXHN-UHFFFAOYSA-N 298.111 3.742 0 50 CHAA Cc1ccc([C@H]2N(c3ccccc3)C(=O)N3CCCN23)cc1 382127 YPLNSWMNAYLDHO-QGZVFWFLSA-N 293.370 3.557 0 50 CHAA COc1ccc2oc(C)c([C@H](O)c3ccccc3)c2c1 446194 VGJZWKJCGVFORX-QGZVFWFLSA-N 268.312 3.832 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@@H]1CCC2=O 1691401 QGXBDMJGAMFCBF-BSFKJFSNSA-N 290.447 3.959 0 50 CHAA CCOc1cccc(C(=O)Nc2c(C)cccc2C)c1 1170272 MYIMEMKYINMXAO-UHFFFAOYSA-N 269.344 3.954 0 50 CHAA COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 57693 YTSXWTNKPYQBGN-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic CCCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 7401946 OIAKWQDKGGGVTJ-UHFFFAOYSA-N 293.363 3.579 0 50 CHAA COc1ccc(F)c(-c2ncc3[nH]c4c(c3n2)CCCC4)c1 33963681 AVSNVINFMWXGSL-UHFFFAOYSA-N 297.333 3.651 0 50 CHAA Cc1noc(C)c1-c1noc(/C=C2/CC[C@@H](C)C2)n1 333221727 MMENLGHMNOCRMP-XNYAHFKXSA-N 259.309 3.545 0 50 CHAA CSc1c(F)cccc1C(=O)NC(C)(C)C1CCC1 456164696 KHVXFLHJPDKHSN-UHFFFAOYSA-N 281.396 3.856 0 50 CHAA O=C(NCC1(C2CC2)CC1)Nc1ccc2ncsc2c1 179253485 HKWVUHBHRTWURI-UHFFFAOYSA-N 287.388 3.608 0 50 CHAA CCc1cc2c(N(C)C)nc(-c3ccccc3)nc2s1 41090332 JFCUBERBVBJXGG-UHFFFAOYSA-N 283.400 3.987 0 50 CHAA C[C@H](Nc1ccc2c(c1)CCCC(=O)N2)c1nccs1 179811531 DWTVZYPMWBEZGL-JTQLQIEISA-N 287.388 3.591 0 50 CHAA Cc1nn(C)cc1-c1cccc([C@H](C)N2CCCC2)c1 426420277 VQBBKDNCOYJWOC-AWEZNQCLSA-N 269.392 3.552 0 50 CHAA CC(C)c1cccc(NC(=O)C2CC3(CC(CN)C3)C2)c1 1875306104 TUWBROVHGFGSHV-UHFFFAOYSA-N 286.419 3.514 0 50 CHAA CC(=O)c1ccc(C(=O)Nc2ccc3sncc3c2)cc1 170601791 UYQGDSZPKHHJTH-UHFFFAOYSA-N 296.351 3.751 0 50 CHAA COc1ccc(CC[S@@](=O)[C@H](C)c2cccs2)cc1 170610987 ZXHYIAWSICHEBD-CWTRNNRKSA-N 294.441 3.809 0 50 CHAA Cc1cc(C)cc(CN[C@](C)(CO)C2CCCCC2)c1 170635600 FXRGVRZHHBGGLY-GOSISDBHSA-N 275.436 3.724 0 50 CHAA CC[C@@H]1CCCC[C@@H]1Nc1cccc(C[S@@](C)=O)c1 221757378 XMPXLFSOKOMKJZ-SIXWZSSISA-N 279.449 3.946 0 50 CHAA O=Cc1ccc(-c2cccc(Br)c2)cc1 1256974 VVFSRYVBFDTNPL-UHFFFAOYSA-N 261.118 3.929 0 50 CHAA in-vitro Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)n1 476485 PSKYWJQCESOWPF-JXMROGBWSA-N 272.735 3.695 0 50 CHAA COc1ccccc1C1(CC(=O)O)CCC(F)(F)CC1 1772718267 HATRDNXZUHVVOM-UHFFFAOYSA-N 284.302 3.617 0 50 CHAA Cc1cccc2c(-c3ccccc3)c(C(=O)O)[nH]c12 12650903 OSOLISRTJWBBIW-UHFFFAOYSA-N 251.285 3.842 0 50 CHAA CCCc1cc(C(=O)Nc2nc(C)cs2)cs1 16580402 OEZASGCTUFKUTK-UHFFFAOYSA-N 266.391 3.718 0 50 CHAA Cc1ccc(-n2ccc(CSc3ccncc3)n2)cc1 2325854495 GVKNCJDTVUVYOS-UHFFFAOYSA-N 281.384 3.868 0 50 CHAA C[C@H]1C[C@@H]1CC(=O)Nc1ccc2c(c1)CC(C)(C)C2 2325873438 HJODSDDQSJSVGV-WCQYABFASA-N 257.377 3.796 0 50 CHAA Cc1cc(C)c(C(=O)Nc2ccc(C(C)C)nc2)o1 928621261 VRVVMZHSZWWYPI-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA c1cncc(CCSc2nc3ccccc3o2)c1 114095819 WMIUNFSSUCTFHJ-UHFFFAOYSA-N 256.330 3.558 0 50 CHAA COc1ccc(NC(=O)c2cc3ccccc3o2)cc1 133114 TXXUEJSPPYBINY-UHFFFAOYSA-N 267.284 3.694 0 50 CHAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1C 189963 VPRYMMZYGNXYHY-UHFFFAOYSA-N 294.306 3.694 0 50 CHAA biogenic C1CCCC(N2CCC(N3CCCCC3)CC2)CC1 276958 IKDMLYPTBPIWHX-UHFFFAOYSA-N 264.457 3.660 0 50 CHAA Cc1cc(C(=O)Nc2c(Cl)cccc2Cl)no1 426263 VSEACZCDIFRYMJ-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA CC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 459443 SFNFPRSEHQRYSK-UHFFFAOYSA-N 287.746 3.724 0 50 CHAA O=C(CSCc1ccccc1)N1CCc2ccccc21 465311 LSQHNPGIDLXKOQ-UHFFFAOYSA-N 283.396 3.509 0 50 CHAA O=C1C[C@@H](c2ccc(F)cc2)c2cc3c(cc2N1)CCC3 614727 KPIHBFZKLAQJQR-HNNXBMFYSA-N 281.330 3.789 0 50 CHAA Cc1ccc(-c2cc(C(=O)N3CCCC[C@H]3C)no2)cc1 815078 VPTVAHUEOAHAQD-CYBMUJFWSA-N 284.359 3.665 0 50 CHAA CN(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 1184289 RHOLMNVXOKOBLR-UHFFFAOYSA-N 273.763 3.541 0 50 CHAA C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)s1 2772738 LEAZLIUXPJECNZ-BDAKNGLRSA-N 257.786 3.710 0 50 CHAA COc1ccc(OCCCN[C@@H](C)c2ccccc2)cc1 2824031 SDKWLSSJSGKEOT-HNNXBMFYSA-N 285.387 3.815 0 50 CHAA C[C@@H]1C[C@@H](NC(=O)[C@]2(C)CC2(Cl)Cl)CC(C)(C)C1 4652634 RJOWTKXJOABMPB-BREBYQMCSA-N 292.250 3.901 0 50 CHAA c1ccc(COc2ccccc2CNC[C@H]2CCCO2)cc1 4813896 SJOLFEXJTQZBFV-GOSISDBHSA-N 297.398 3.534 0 50 CHAA CN(C(=O)c1cccc(Br)c1)C1CCCCC1 5913285 VYADRSRRNXQMEJ-UHFFFAOYSA-N 296.208 3.854 0 50 CHAA c1ccc(-c2cc(SCCN3CCCCC3)ncn2)cc1 12000901 JQAMZBQGVCIKJW-UHFFFAOYSA-N 299.443 3.722 0 50 CHAA C[C@H]1CCC[C@@H](N2CCN(Cc3cccc(F)c3)CC2)C1 19789519 WEUUGBGZAAIOQR-MAUKXSAKSA-N 290.426 3.522 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1CCCC(=O)c1ccccc1 37322780 ILYDOLPBZRLXMK-HUUCEWRRSA-N 259.393 3.912 0 50 CHAA COCC(=O)Nc1cccc(-c2ccccc2Cl)c1 67803374 MWRXLVJKJRIOLC-UHFFFAOYSA-N 275.735 3.592 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(F)cc1Br 83502182 KZKKPWHZRLYHGX-UHFFFAOYSA-N 290.132 3.935 0 50 CHAA CCOC(=O)CCc1c(Cl)cccc1Br 91692049 XMFNGBZSFDBVGV-UHFFFAOYSA-N 291.572 3.598 0 50 CHAA in-vitro CCCn1cc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cn1 186324753 AAPOABSFFDPGTO-LBPRGKRZSA-N 297.362 3.516 0 50 CHAA CCc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2OC)[nH]1 221277418 WXNBCKDPJYKMSO-MRXNPFEDSA-N 298.386 3.563 0 50 CHAA O=C(Nc1cnccc1Cl)c1cccc(Cl)c1 227108088 BEFFVGSWHUPSHG-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(Cl)cc1 250236736 DYJFROHVVAUQDU-CFVMTHIKSA-N 293.794 3.558 0 50 CHAA C[C@@H](NC(=O)C1CCC(c2ccccc2)CC1)c1cn[nH]c1 270173607 FISFRQKFVYBLNX-IUDNXUCKSA-N 297.402 3.561 0 50 CHAA CN(c1nnc(C(F)F)o1)[C@@H]1CCC[C@@H]1c1ccccc1 298856639 JGILGTCNPVVVFK-VXGBXAGGSA-N 293.317 3.780 0 50 CHAA CC(C)Oc1ccccc1-c1cccc(CC(=O)O)c1 313579268 XIJMDPPDLRBIIK-UHFFFAOYSA-N 270.328 3.768 0 50 CHAA c1ccc2c(c1)CCC[C@H]2[C@@H]1CCCN1Cc1cncnc1 361155934 YBKZLZWYWZKOBJ-MOPGFXCFSA-N 293.414 3.561 0 50 CHAA CCCCOc1ccc(C)cc1-c1cc(CO)ccn1 426496829 HIZQFZHKRVJGBT-UHFFFAOYSA-N 271.360 3.728 0 50 CHAA Cc1ccsc1CN(C)CCOCc1ccccc1 539908441 XSNNNJFJCHNHBL-UHFFFAOYSA-N 275.417 3.705 0 50 CHAA COc1ccc(C)nc1-c1ccc2sc(C)nc2c1 1243935058 IOWGVDRKWITICD-UHFFFAOYSA-N 270.357 3.984 0 50 CHAA C=CC(=O)N[C@H](CC(C)C)c1ccccc1OCCC 1336675020 CQJXAYVADWNIIV-OAHLLOKOSA-N 275.392 3.865 0 50 CHAA O=C(Nc1c[nH]c2ccccc12)[C@@H]1CCc2ccccc2C1 1639397115 OAVWASLTYAORIJ-OAHLLOKOSA-N 290.366 3.912 0 50 CHAA CC(C)(O)CCn1ccnc1-c1cc(Cl)ccc1F 1857679421 LJKDFKPYJRXKEA-UHFFFAOYSA-N 282.746 3.504 0 50 CHAA CC1CCC(Oc2nccc(Oc3cccnc3)n2)CC1 2325879730 FUXUQANACQTEQH-UHFFFAOYSA-N 285.347 3.621 0 50 CHAA O=C(Nc1cc(Cl)ccc1Cl)c1ccco1 29983 AKTASGBLJCOHEE-UHFFFAOYSA-N 256.088 3.839 0 50 CHAA Cc1ccc(C(=O)c2coc3ccc(Cl)cc3c2=O)cc1 265007 DQSAJJRZHBFOBW-UHFFFAOYSA-N 298.725 3.986 0 50 CHAA Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1 298825 FLHAQLKZZXEIME-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA CCOc1cc2oc(=O)c(CC)c(C)c2cc1CC 449644 RKIZWCNUNGWRIW-UHFFFAOYSA-N 260.333 3.625 0 50 CHAA C[C@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1 2876391 AHIULJZYUKZWKP-NSHDSACASA-N 287.432 3.806 0 50 CHAA CCCC(=O)Nc1ccc(N2CCCC[C@@H]2C)cc1 4865979 KXUHPPYHICYAPF-ZDUSSCGKSA-N 260.381 3.804 0 50 CHAA COc1cccc([C@@H](C)NC(=O)c2csc(C)c2)c1 6740984 ADOQRYSAVIPNTR-LLVKDONJSA-N 275.373 3.556 0 50 CHAA Cc1ccccc1CC(=O)N1c2ccccc2C[C@H]1C 6741292 KRMVBIPISPQXMF-CQSZACIVSA-N 265.356 3.515 0 50 CHAA Cc1ccccc1NC(=S)c1nc2ccccc2[nH]1 8684625 AUJOAZNORQNXES-UHFFFAOYSA-N 267.357 3.659 0 50 CHAA Cc1cc(C)c2c(O)c(CN3CCCCC3)c(C)nc2c1 8717413 RNPAVVLTGUCHMV-UHFFFAOYSA-N 284.403 3.852 0 50 CHAA Fc1ccc(CNC2CCCC2)c(Br)c1 20037027 JODVHTPYEWWBJG-UHFFFAOYSA-N 272.161 3.620 0 50 CHAA CCCc1ccc(CN2CCN(C)C[C@@H]2c2ccccc2)o1 216197114 ICXPRMOXHNTJOZ-LJQANCHMSA-N 298.430 3.721 0 50 CHAA O=C(Nc1ccncc1)N[C@H]1CCC[C@@H]1Cc1ccccc1 120749337 SPQXVEXGNHMKKM-WBVHZDCISA-N 295.386 3.615 0 50 CHAA Cc1cccc([C@@H](Cn2ccnc2-c2ccco2)N(C)C)c1 72479269 GPTXVQCOTNBIJB-MRXNPFEDSA-N 295.386 3.754 0 50 CHAA c1coc(CSCCCNc2ccc3cc[nH]c3n2)c1 72447578 LUEXWUZZIDEKKQ-UHFFFAOYSA-N 287.388 3.891 0 50 CHAA O=C(Cc1cccnc1)N1CCCC[C@H]1c1ccc(F)cc1 77459101 KCZFJHZVHHTUKJ-KRWDZBQOSA-N 298.361 3.517 0 50 CHAA Fc1ccc([C@H]2CC[C@H](Nc3nnc(C(F)F)o3)C2)cc1 293092695 OQGXBJSFKSSOLR-ONGXEEELSA-N 297.280 3.895 0 50 CHAA COC(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1 40846964 LXPCCNBTEKIKLX-UHFFFAOYSA-N 251.285 3.622 0 50 CHAA CC(C)(C)C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221032092 FXZCTBCVFGPHRI-NEPJUHHUSA-N 299.411 3.523 0 50 CHAA CC1(C)C[C@H]1C(=O)NCc1cc(F)cc(C(F)(F)F)c1 97217337 IAHPZOSWYYXZRY-NSHDSACASA-N 289.272 3.507 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1ccc2ncsc2c1 97594951 GXUYZERYJKUVTJ-CYBMUJFWSA-N 286.400 3.867 0 50 CHAA CC(C)c1ncc(-c2cccc3cccnc23)n1C 630051057 JFSYRMGESZDOIG-UHFFFAOYSA-N 251.333 3.759 0 50 CHAA C[C@@H]1[C@H]2C[C@@]3(C)C[C@@]1(C)C[C@@]([C@]1(C)CC(=O)O1)(C2)C3 584904284 YTAMVWRZSKFWDR-ANZFIUMFSA-N 262.393 3.935 0 50 CHAA O=C1S/C(=C\c2ccsc2)C(=O)N1c1ccccc1 1184392 NCGXZEUFOXJTFH-WQLSENKSSA-N 287.365 3.989 0 50 CHAA C[C@@H]1CCC[C@@H](C(=O)Nc2nc(C3CC3)cs2)C1 150785071 MNTBKMFSKWIGJZ-MWLCHTKSSA-N 264.394 3.785 0 50 CHAA O=C(Nc1ccc(N2CCCCC2)cc1)c1cccs1 118821 RYTQRTZDQIEVKF-UHFFFAOYSA-N 286.400 3.991 0 50 CHAA c1csc([C@@H]2CCCCN2Cc2ccsc2)n1 127731933 GRSRMBVMZSREFR-LBPRGKRZSA-N 264.419 3.932 0 50 CHAA C[C@H](O)c1nc2ccccc2n1CCCc1ccccc1 1926766 IVWHLLSCQUBJRK-AWEZNQCLSA-N 280.371 3.722 0 50 CHAA COc1ccc([C@H](C)N[C@@H]2CCc3c(F)cccc32)cn1 2325783511 BVYKSSCZLNUVSG-MEDUHNTESA-N 286.350 3.567 0 50 CHAA CCOc1cccc(NC(=O)c2cccc(Cl)c2)c1 383700 UOCRWFHQRVSQAA-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA O=C(OCc1ccccc1)c1cccc(Br)c1 1972405 CSKNCPXUVGBSDG-UHFFFAOYSA-N 291.144 3.806 0 50 CHAA CCOC(OCC)(OCC)c1cccc(C(F)(F)F)c1 2172360 IZFKYARLKCYNHM-UHFFFAOYSA-N 292.297 3.925 0 50 CHAA CC(C)NCCCCOc1cccc(Br)c1 3003105 PPSGNRXSOMBVDX-UHFFFAOYSA-N 286.213 3.606 0 50 CHAA CC(C)(C)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 1384027 NIPWHAXWOAXJRA-UHFFFAOYSA-N 284.281 3.670 0 50 CHAA CC(C)Oc1ccccc1CNCc1ccccc1 4856149 UUTSDKMGDVFOHK-UHFFFAOYSA-N 255.361 3.764 0 50 CHAA Cc1cc(C)c2nc(-c3ccc(N)cc3)cc(C(=O)O)c2c1 20344936 WUPJJQNVOFIMRD-UHFFFAOYSA-N 292.338 3.799 0 50 CHAA CC(=O)Nc1ccc2c(C)c(C(=O)c3ccccc3)oc2c1 8803722 YUDWMMCYWKMGRB-UHFFFAOYSA-N 293.322 3.931 0 50 CHAA biogenic CN(C)Cc1noc(-c2ccccc2Oc2ccccc2)n1 67880244 XHEAEWCNEDPVPG-UHFFFAOYSA-N 295.342 3.591 0 50 CHAA Nc1cc(Cl)c(Br)c(C(F)(F)F)c1 22001448 WBGPOJPMDVJESG-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA FC(F)(F)Oc1cc(Br)ccc1S 167282 WWZNHDMEBZHFTK-UHFFFAOYSA-N 273.073 3.636 0 50 CHAA biogenic,in-vitro COc1ccc([C@@H]2C[C@H]2C(=O)c2ccccc2)cc1 1389496 YJPKQLQORKPVBN-JKSUJKDBSA-N 252.313 3.682 0 50 CHAA CC(C)c1ccc(CN2CCCC[C@@H]2CCO)cc1 49801478 LCZIIMNACKGOHL-QGZVFWFLSA-N 261.409 3.547 0 50 CHAA Cc1sc2ncnc(Nc3ccc4c(c3)OCO4)c2c1C 144701 KUVGCRMUXJJCHC-UHFFFAOYSA-N 299.355 3.780 0 50 CHAA Cc1cc(Br)c(F)c(Br)c1F 263624643 SFTOPWMZXGVFMD-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA FC(F)c1nnc(N2CCCC[C@@H]2CC2CCC2)o1 585099615 YLCIPWBLGUSLGM-SNVBAGLBSA-N 271.311 3.556 0 50 CHAA Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 40213 NWFAJOGQUGZVOS-UHFFFAOYSA-N 256.088 3.886 0 50 CHAA in-vitro CC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 474712 DYZFUWHBUFSZOG-NYYWCZLTSA-N 283.302 3.680 0 50 CHAA COc1cccc2c(=O)c(CC=C(Cl)Cl)c(C)[nH]c12 12320959 JEDKXMIBULUSGQ-UHFFFAOYSA-N 298.169 3.707 0 50 CHAA O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1 12476506 NOLZITWPQGGOSA-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA CCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1 13815409 PWWKJRFUJIFGGD-UHFFFAOYSA-N 269.429 3.809 0 50 CHAA in-vitro CC1CCC(N2CCN(Cc3cccc(F)c3)CC2)CC1 19832012 OTAFKASHJUSMRT-UHFFFAOYSA-N 290.426 3.522 0 50 CHAA C[Si](C)(C)c1ccc(OCc2ccccc2)cc1 169817326 BXNKGJRYJBISQB-UHFFFAOYSA-N 256.421 3.811 0 50 CHAA Cc1ccc(-c2cccc([C@H](O)Cn3ccnc3)c2)s1 2325879948 NIZZQFSYJKAQCZ-OAHLLOKOSA-N 284.384 3.654 0 50 CHAA CC(C)(C)C(=O)C[C@](C)(O)c1ccc(Cl)cc1 53128 ZRTCFZYMFAPHJY-AWEZNQCLSA-N 254.757 3.553 0 50 CHAA Cc1cc(-n2sc(Cl)c(C)c2=O)ccc1Cl 181964 CYOXRSJAOKOHER-UHFFFAOYSA-N 274.172 3.823 0 50 CHAA CC[C@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccc(Cl)cc1 226621 BACBEVFAACTKOF-NEPJUHHUSA-N 280.751 3.559 0 50 CHAA S=C(Nc1ccc(Br)cc1)NC1CCCC1 315411 OUEZZHFIOXCVDF-UHFFFAOYSA-N 299.237 3.678 0 50 CHAA Cc1cc(C)c(NC(=O)Cc2ccc(F)cc2)c(C)c1 319225 HTMJYUPOFTYGEP-UHFFFAOYSA-N 271.335 3.932 0 50 CHAA CCc1ccccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 352730 UOAQTVXDFNJWIG-RBUKOAKNSA-N 299.414 3.973 0 50 CHAA O=C(c1ccc(F)cc1)c1cnc2sc3ccccc3n12 390178 IKWRZPBHIUPZLS-UHFFFAOYSA-N 296.326 3.919 0 50 CHAA Nc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 459839 LPNBIVMNNQDVJP-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA Cn1c(SCc2ccccc2F)nnc1-c1ccccc1 468319 BTSZIPZXHXJCNS-UHFFFAOYSA-N 299.374 3.914 0 50 CHAA COc1cc(CO)cc(Cl)c1OCc1ccccc1F 476258 DMPBDQVMYZFOCR-UHFFFAOYSA-N 296.725 3.559 0 50 CHAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1 2750942 QQLHSULFALKJSV-UHFFFAOYSA-N 293.235 3.901 0 50 CHAA OCc1cn(-c2cccc(Cl)c2)nc1-c1ccccc1 2544734 VIQYOFJSKRTPCZ-UHFFFAOYSA-N 284.746 3.685 0 50 CHAA O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCC1 2871349 BFFBKFBVVSXCQP-UHFFFAOYSA-N 257.255 3.834 0 50 CHAA CCCCNCCOc1c(Cl)cccc1Cl 2931484 NAFGGMMDZBYHGV-UHFFFAOYSA-N 262.180 3.762 0 50 CHAA CC[C@@H](C)c1ccccc1OCCOCCN(CC)CC 3001180 OAAWKWASGYIDHA-MRXNPFEDSA-N 293.451 3.937 0 50 CHAA C[C@@H]1S[C@@H](c2ccc(OCc3ccccc3)cc2)NC1=O 3098218 RBSJVEAHHJUHJQ-SJCJKPOMSA-N 299.395 3.516 0 50 CHAA COc1ccccc1-c1c(C)nn(-c2ccc(C)cc2)c1N 4290744 MARAEYTUQBHWCR-UHFFFAOYSA-N 293.370 3.747 0 50 CHAA COc1cccc([C@H](C)NC(=O)CCc2ccccc2)c1 6699208 UGLPGXQIQDJKPK-AWEZNQCLSA-N 283.371 3.505 0 50 CHAA Cc1cccc(N2CCN(Cc3cccc(F)c3)CC2)c1C 55543355 SGWCXOUACVNEND-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA CC(=O)[C@@H](C)CC(=O)N(Cc1ccccc1Cl)C(C)C 55342368 KXKKMVYQEOYVPH-LBPRGKRZSA-N 295.810 3.692 0 50 CHAA COC(=O)c1oc2ccccc2c1N1Cc2ccccc2C1 1386296 WHTAFIUIDOVPTI-UHFFFAOYSA-N 293.322 3.740 0 50 CHAA CCc1ccc(-c2cc(C(F)(F)F)n3nccc3n2)cc1 2747749 KDNFWPSMVHKNLL-UHFFFAOYSA-N 291.276 3.978 0 50 CHAA Cc1cccc(CSc2nc3ccccc3c(=O)n2C)c1 2802443 HHNFEEWVQWGNKE-UHFFFAOYSA-N 296.395 3.534 0 50 CHAA O=C(O)CCCCC(=O)N1CCC[C@@H]1CC1CCCCC1 263347163 ZJKWZBYWSYJOMT-OAHLLOKOSA-N 295.423 3.593 0 50 CHAA c1ccc2c(c1)OC1(CCC1)C[C@@H]2NCc1ccoc1 176634347 IAYRRHGBMCQLMN-HNNXBMFYSA-N 269.344 3.816 0 50 CHAA CCSc1nc2cc(Br)cnc2s1 259593783 ZTHHRDPQKHHCBJ-UHFFFAOYSA-N 275.196 3.566 0 50 CHAA CC(=O)c1cc(Br)cc(F)c1Br 263624108 NLNPPZXEBDXIOX-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CC[C@H](SC)c1nc(Cc2ccc(C)nc2Cl)no1 685940541 OAKKAAPHMCXTIS-JTQLQIEISA-N 297.811 3.831 0 50 CHAA C=CC(=O)N(Cc1cnc(C2CC2)o1)[C@H]1CCCC[C@H]1C 1875381995 NDOUBGNWCQHRPC-DOMZBBRYSA-N 288.391 3.645 0 50 CHAA CC(C)(C)C1CCC(NCCN2CCCCC2)CC1 19636693 OLAGXZPJGUQFRS-UHFFFAOYSA-N 266.473 3.667 0 50 CHAA COc1ccc(-c2ncnc3sccc23)cc1F 1239576494 LARBJXKRGKXTJL-UHFFFAOYSA-N 260.293 3.506 0 50 CHAA Cc1cscc1NC(=O)N(C[C@@H](C)O)C1CCCCC1 273458284 PZMXEQYFHIRSDA-GFCCVEGCSA-N 296.436 3.604 0 50 CHAA CCCC[S@@](=O)Cc1nc(-c2ccsc2)oc1C 86967402 HYHMMABZIBQJBZ-SFHVURJKSA-N 283.418 3.760 0 50 CHAA CC(C)CC[C@@H](C)NC(=O)c1ccncc1C(F)(F)F 170614559 KQHPQNHKDIRMRS-SNVBAGLBSA-N 288.313 3.655 0 50 CHAA CC/C(C)=C/CCN1CCC(c2ccnc(O)c2)CC1 1772808372 OLMJBTAYNNBBKW-LHHJGKSTSA-N 274.408 3.713 0 50 CHAA c1ccc(COc2ccnc(OCc3ccccc3)n2)cc1 12359420 UYMTZUCWZADKHO-UHFFFAOYSA-N 292.338 3.635 0 50 CHAA CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32 19796061 WYJAPUKIYAZSEM-MOPGFXCFSA-N 294.398 3.775 0 50 CHAA biogenic,in-man COc1cc([C@H]2CCCCCN2)cc(Cl)c1OC 4237914 LSKIDPJVZPRYAP-GFCCVEGCSA-N 269.772 3.562 0 50 CHAA in-vitro CCN(C(=O)c1ccc2cc(OC)ccc2c1)C(C)C 1115872281 CJCRPCFWEVVHND-UHFFFAOYSA-N 271.360 3.719 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@@H]2CCC[C@@H]21)c1cccs1 2325875102 GCAWYFQDFZTWGB-CYDGBPFRSA-N 264.390 3.831 0 50 CHAA COc1ccccc1OCCn1cc(C=O)c2ccccc21 37786 PUNPSTCJCHVHQR-UHFFFAOYSA-N 295.338 3.541 0 50 CHAA in-vitro Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1 133403 CGPHOZWFSFNOEQ-UHFFFAOYSA-N 274.385 3.753 0 50 CHAA in-vitro COc1ccc(-c2nc3ccc(Cl)cn3c2C)cc1 407697 QGAGZYCORIIKLP-UHFFFAOYSA-N 272.735 3.972 0 50 CHAA O=C(Nc1ccc(O)c2ccccc12)c1ccccc1 457371 LLODYIVTBQCBBR-UHFFFAOYSA-N 263.296 3.798 0 50 CHAA O=C(NCc1ccc(Cl)cc1)Nc1ccc(F)cc1 471757 TXKLQOTUUGPLHN-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA OCc1ccccc1OCc1ccc(Br)cc1 473337 KVHUJNWQMKTDNA-UHFFFAOYSA-N 293.160 3.520 0 50 CHAA C[C@@H](Sc1ccccn1)C(=O)Nc1ccc(Cl)cc1 616532 RMNMEGDZHZQXBZ-SNVBAGLBSA-N 292.791 3.854 0 50 CHAA CCCOc1ccc(/C=C/C(=O)Nc2nccs2)cc1 1778022 MIDPAGXOOHTGFI-VMPITWQZSA-N 288.372 3.584 0 50 CHAA Cc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C)c1 2143223 DHCNAAQPPJXWOZ-UHFFFAOYSA-N 266.555 3.612 0 50 CHAA COc1ccc(C(=O)CCNc2ccc(C)c(C)c2)cc1 2521003 MWRDHJICUWNRPU-UHFFFAOYSA-N 283.371 3.997 0 50 CHAA COc1ccc2c(c1)OCC1=C2CC[C@]2(C)C(=O)CC=C12 2884674 LVHLXSRNZCXYBX-SFHVURJKSA-N 282.339 3.541 0 50 CHAA Cc1cc(Br)ccc1OCCCN1CCCC1 3000798 DIZWMGZOYNAWRI-UHFFFAOYSA-N 298.224 3.622 0 50 CHAA Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)O)cc12 3246428 PQNOKMJVZJDVDG-UHFFFAOYSA-N 292.747 3.747 0 50 CHAA C[C@@H]1[C@H](c2ccccc2)N(C)CC[C@]1(O)c1ccccc1 4011745 MIQQNFDIJGZCGD-ATZDWAIDSA-N 281.399 3.587 0 50 CHAA Cc1cc(O[C@H](C)C(=O)Nc2nccs2)ccc1Cl 4842632 XVGBNRNTOJQNTD-SECBINFHSA-N 296.779 3.511 0 50 CHAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 5529170 JBJOLZYMYMUSKY-ZDUSSCGKSA-N 295.448 3.547 0 50 CHAA COc1ccc(CN(C)C(=O)c2ccccc2Cl)cc1 6697446 LJPPZGRKTWSIFX-UHFFFAOYSA-N 289.762 3.621 0 50 CHAA CSc1ccccc1C(=O)N1[C@H](C)CCC[C@H]1C 6701936 AQYPOSGPWYLDQA-VXGBXAGGSA-N 263.406 3.812 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)NC1CCCCC1 6728842 UJSHJIOXUTUXNF-UHFFFAOYSA-N 272.392 3.790 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1cc(C)oc1C 7655721 XKBVXVAMFHKMCJ-UHFFFAOYSA-N 279.723 3.811 0 50 CHAA O=C(Nc1cccc(F)c1)c1ccc(Cl)cc1F 7944915 UBJKHONHYCITNP-UHFFFAOYSA-N 267.662 3.871 0 50 CHAA O=C(NC1CCCCC1)c1ccc(N2CCCCC2)cc1 14399023 PEVRNIUBVNOWBC-UHFFFAOYSA-N 286.419 3.739 0 50 CHAA COc1ccc(OC)c(NC/C=C/c2ccccc2OC)c1 23282912 HVFCYOPNDMPWOR-SOFGYWHQSA-N 299.370 3.838 0 50 CHAA COc1ccc([C@@H](O)CCNc2ccccc2C)cc1 49865691 CCWOAQHJXRFKMB-KRWDZBQOSA-N 271.360 3.539 0 50 CHAA CN(C)C(=O)c1ccccc1-c1cccc(Cl)c1 67956146 HYVCXAJNXMMDSW-UHFFFAOYSA-N 259.736 3.709 0 50 CHAA CC(C)n1cc(C=O)c2c(Br)cccc21 114361734 OJJOEGFZFFFMEM-UHFFFAOYSA-N 266.138 3.797 0 50 CHAA COCc1ccc(C(=O)NCC(C)(C)C2CCCCC2)o1 120416764 XDPGRANDTDOVHT-UHFFFAOYSA-N 293.407 3.762 0 50 CHAA OC[C@H]1CC[C@H](N[C@@H]2CCSc3ccc(F)cc32)CC1 121334483 PIDBRROANDWCTC-OSAQELSMSA-N 295.423 3.503 0 50 CHAA Cc1ccccc1-c1nc2ccc(C(=O)O)cc2o1 159657457 FZJDWOCPYWDWAN-UHFFFAOYSA-N 253.257 3.501 0 50 CHAA Cc1cc(Br)cc(NCc2cccnc2)c1 186393056 UYXKUHHRCRQGNR-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA FC1CCN(Cc2ccc(CN3CCCCC3)s2)CC1 216234535 RQRFWYPGMZOQQX-UHFFFAOYSA-N 296.455 3.668 0 50 CHAA C/C(=C\c1cnc(-c2ccccn2)s1)c1cnccn1 221885009 OSZDGRJRKIRWLV-DHZHZOJOSA-N 280.356 3.556 0 50 CHAA C[C@H](NC1CCN(Cc2ccco2)CC1)c1ccsc1 1506416432 WDZUEQFGLKJINO-ZDUSSCGKSA-N 290.432 3.656 0 50 CHAA O[C@H]1C[C@@H]2CN(Cc3ccccc3-c3ccccc3)C[C@@H]2C1 1775978293 RAPYOZNXLXQSIG-BWTSREIZSA-N 293.410 3.556 0 50 CHAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1 201533 FNFNOFAZDJRUNB-ZDUSSCGKSA-N 296.153 3.666 0 50 CHAA CC[C@H](C(=O)Nc1ccccc1O)c1ccccc1 363593 KQTZLQVRSIKEDW-ZDUSSCGKSA-N 255.317 3.525 0 50 CHAA CCOc1cc(OCC)c2c(C)c(Cl)c(=O)oc2c1 407230 HRCUARXSCUOGHV-UHFFFAOYSA-N 282.723 3.552 0 50 CHAA biogenic Nc1ccc(Sc2nc3ccccc3[nH]2)c(Cl)c1 446220 FNFHAAOFJDKXNM-UHFFFAOYSA-N 275.764 3.950 0 50 CHAA O=C(O)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1 2528987 VUUCZDXUSBMEDB-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA CCOc1ccc(CNCCc2ccc(F)cc2)cc1 2388708 FHHNPFFTBMVGME-UHFFFAOYSA-N 273.351 3.557 0 50 CHAA Cc1cccc(C)c1OCC(=O)Nc1c(F)cccc1F 2881786 JDUPSHCXWQLXJX-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA C[C@H](Cc1ccccc1)C(=O)N1CCc2sccc2C1 112002773 HLBYCFJQJUFZQK-CYBMUJFWSA-N 285.412 3.512 0 50 CHAA CC(C)(C)OC(=O)NCCCCCCCCCCN 4202978 RSAPJHYIFKJREV-UHFFFAOYSA-N 272.433 3.591 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1cc(F)cc(F)c1 4731621 IZZZQMPQMMGVEG-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA O=Cc1cccc(OCc2ccccc2Br)c1 4743592 PUXYDNXWEIIGSZ-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA Cc1c(F)cccc1NC(=O)CCc1ccccc1 4842445 CJPSZHPGZQUAGL-UHFFFAOYSA-N 257.308 3.705 0 50 CHAA CCC(CC)n1ncc(C)c1NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 55270493 GQODUNGCXWSQLE-VNHYZAJKSA-N 287.407 3.703 0 50 CHAA C[C@H]1CCCN(C(=O)NCCc2cccc(Cl)c2)[C@H]1C 465465180 HSBUHYHTWFIWPY-STQMWFEESA-N 294.826 3.713 0 50 CHAA Cc1cc(C)c(-c2ccc(C3(O)CCNCC3)cc2)c(C)c1 67822052 CZKUWJHNPULFAT-UHFFFAOYSA-N 295.426 3.850 0 50 CHAA CC(C)C1=NO[C@@H](c2nc([C@@H](C)c3ccccc3)no2)C1 20911020 MPJYGMSIEBQEGI-SMDDNHRTSA-N 285.347 3.695 0 50 CHAA CCN(Cc1cccc(C(=O)Nc2ccncc2)c1)C(C)C 67473232 JZQVSNDELJANMU-UHFFFAOYSA-N 297.402 3.564 0 50 CHAA Cc1nc(-c2ccccc2)cc(-c2ccccn2)c1O 22339835 XZMOLHAMBSLRKH-UHFFFAOYSA-N 262.312 3.825 0 50 CHAA Clc1sccc1CNc1cccc(-c2nc[nH]n2)c1 359698592 XVLXFGYTQPLQQO-UHFFFAOYSA-N 290.779 3.799 0 50 CHAA CCc1nccc(CN2CCCC[C@H]2c2cccc(F)c2)n1 216280266 LSLGCNCCHTXPLF-KRWDZBQOSA-N 299.393 3.905 0 50 CHAA Cc1ccc(F)c(Br)c1Br 75915377 DJAAAZYVOUMCGI-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA CCOc1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1 426613516 BFTDMCKTMFVAHZ-UHFFFAOYSA-N 298.386 3.707 0 50 CHAA CC(C)(C)OC(=O)Nc1ccnc2cc(F)ccc12 95802879 TZGZDBZYNMFJIB-UHFFFAOYSA-N 262.284 3.721 0 50 CHAA COCc1nc2cc(CCCc3cccnc3)ccc2o1 91746629 KRPWACXPNKAOIY-UHFFFAOYSA-N 282.343 3.545 0 50 CHAA Cc1cncc(CN[C@@H]2CC3(CCC3)Oc3ccccc32)c1 181845458 UACHQMYBTBKXOZ-QGZVFWFLSA-N 294.398 3.926 0 50 CHAA C[C@@H](NC(=O)CCC1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 245239189 GHASTKLRCQNJHQ-SYAUCNOPSA-N 263.425 3.898 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 252428237 VMYTXBKVYDESSJ-BBNZPBLFSA-N 288.431 3.879 0 50 CHAA CCn1ccc2ccc(CNCC3(COC)CCC3)cc21 952984911 YKFRGCOPGGNYFS-UHFFFAOYSA-N 286.419 3.568 0 50 CHAA CC(C)(C)C1CCC(NCCCOC[C@@H]2CCOC2)CC1 170642686 VWNUBGWQJYKHIB-GTPINHCMSA-N 297.483 3.624 0 50 CHAA C[C@H]1CCC[C@@H](C)CN1C(=O)c1cc(-c2ccccc2)[nH]n1 170639046 UDOJEJIANPNXBI-KGLIPLIRSA-N 297.402 3.727 0 50 CHAA CC[C@@H](NC1CSCCSC1)c1ccc(F)cc1 1529105882 JFRGIHAPZMBBAD-CQSZACIVSA-N 285.453 3.715 0 50 CHAA CSc1cccc(NC(=O)COc2ccccc2F)c1 5105167 JOIIVMNSRGZUDO-UHFFFAOYSA-N 291.347 3.565 0 50 CHAA O=C(c1ccc(Cl)cc1)[C@H]1CCCN(C2CCC2)C1 11879747 KFDBIWMJGIWFNG-ZDUSSCGKSA-N 277.795 3.787 0 50 CHAA C[C@H]1CCCc2sc(-n3cccc3)c(C(=O)O)c21 12404797 SGXDYJWYZLBRPH-VIFPVBQESA-N 261.346 3.677 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccccc2)cc1C 13328768 SPDWJRCWZGWTIF-AWEZNQCLSA-N 253.345 3.794 0 50 CHAA CC(C)Oc1ccc(-c2cnc3cccc(F)c3c2)nn1 1875244266 PDMLNTSXSPKVIC-UHFFFAOYSA-N 283.306 3.618 0 50 CHAA CCc1c(C)nc2c(C)cccc2c1SCCC(=O)O 45651 FZEPVDPNSSNHSS-UHFFFAOYSA-N 289.400 3.981 0 50 CHAA Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 1850213 YJFCKXVXEKHSEC-UHFFFAOYSA-N 263.296 3.641 0 50 CHAA endogenous,in-man Clc1ccc(SCCCn2ccnc2)cc1 3460574 KAEYNDMOTDKXMR-UHFFFAOYSA-N 252.770 3.719 0 50 CHAA Oc1ccc(SCCCCN2CCCCC2)cc1 3683959 ACUNYCXPPYOPBB-UHFFFAOYSA-N 265.422 3.750 0 50 CHAA CC(C)c1ccc(-c2nc(CC(=O)O)cs2)cc1 3888189 LEJRZYYIWWJVAT-UHFFFAOYSA-N 261.346 3.561 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2)cc1Cl 4541851 YVAVRHSSYLYVEL-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CCCc1cc2c(cc1NC(=O)c1cccs1)OCO2 4770425 IJIXLDJRPOYTGF-UHFFFAOYSA-N 289.356 3.682 0 50 CHAA Brc1ccccc1CN1CCCCCC1 4990205 XSKQXJQSTMJABQ-UHFFFAOYSA-N 268.198 3.825 0 50 CHAA CC(C)Cc1ccc(-c2cn3cccnc3n2)cc1 6658370 LXRFARYONAULJZ-UHFFFAOYSA-N 251.333 3.595 0 50 CHAA c1ccc(-c2noc(CN3CC[C@@H]4CCCC[C@H]4C3)n2)cc1 12715675 RCTRNDUIGGHENO-HOCLYGCPSA-N 297.402 3.749 0 50 CHAA Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)nc1 13326964 QSOQIOCKYQPRGE-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA O=C(O)c1ccc(NCc2ccccc2)cc1Cl 16578651 CNRWZFYWNGJQQZ-UHFFFAOYSA-N 261.708 3.650 0 50 CHAA O=C(NCc1ccccc1)N1CCC[C@H]1c1ccc(F)cc1 25228315 SZASQXCOFLEWJY-KRWDZBQOSA-N 298.361 3.872 0 50 CHAA O=C(c1ccco1)N(Cc1cccc(F)c1)c1ccccn1 28292123 PMMPDTAICYVVJQ-UHFFFAOYSA-N 296.301 3.661 0 50 CHAA COc1ccc(O)c(-c2ccc(C)c3ncccc23)c1 96166515 CVCYKGSAKUXFMS-UHFFFAOYSA-N 265.312 3.924 0 50 CHAA COc1cc(OC)cc(-c2cc(C(C)C)nc(C)n2)c1 97527370 RMIIEAGZGNBKMM-UHFFFAOYSA-N 272.348 3.593 0 50 CHAA CN(Cc1ccccn1)Cc1nc(-c2ccccc2)cs1 216128129 DPWGACVPSHAOBM-UHFFFAOYSA-N 295.411 3.837 0 50 CHAA CC[C@@H](N[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(Cl)c1 245951692 BGACAWNRXVPVDI-KBUPBQIOSA-N 265.784 3.701 0 50 CHAA CC[C@@H](N[C@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)O 263566517 GCTPMIZMJMIFIM-KSBSHMNSSA-N 294.153 3.646 0 50 CHAA Cc1sc(N2CCC2)nc1-c1ccc(F)cc1F 416402646 LVGRLFQWWQKUQY-UHFFFAOYSA-N 266.316 3.607 0 50 CHAA COc1ccc2c(C(=O)N3CCCCCC3)cc(C)nc2c1 426401969 PTCCTONMWJRAAR-UHFFFAOYSA-N 298.386 3.568 0 50 CHAA COc1ccc(F)c(-c2n[nH]c(C3CCCCC3)n2)c1 426434091 LLXSREFDAGRFSU-UHFFFAOYSA-N 275.327 3.667 0 50 CHAA N[C@H](COc1ccccc1)c1ccc(F)c(Cl)c1 687935671 NTBBTPPTWIXQEA-CQSZACIVSA-N 265.715 3.558 0 50 CHAA C[C@@H](NC(=O)c1ccccc1C1(C)CC1)c1cscn1 824987176 QIZYVCAIIBQPKJ-LLVKDONJSA-N 286.400 3.686 0 50 CHAA C=CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1 888102389 TZLSQNDTTTYQJJ-LBPRGKRZSA-N 272.373 3.536 0 50 CHAA Cc1cscc1NC(=O)N[C@@H](c1ccccn1)C1CC1 930502393 CXXQHEZOCQELMN-CQSZACIVSA-N 287.388 3.724 0 50 CHAA CO[C@@H]1CCC[C@@]12CCCN(Cc1cccc(F)c1)C2 1704298945 LDUOFFYCOKSLRJ-SJORKVTESA-N 277.383 3.607 0 50 CHAA Cc1cnc(N)c(Oc2ccc3sc(C)nc3c2)c1 1775979108 FMXLUUXXLUWXMR-UHFFFAOYSA-N 271.345 3.683 0 50 CHAA Cc1cccc(-c2ccc(NCCN3CCOC3=O)cc2)c1 2325824714 NQDVVVVZHJEHAQ-UHFFFAOYSA-N 296.370 3.526 0 50 CHAA C[C@@H]1CCCC[C@H]1CCNC(=O)NC[C@H]1CC2CC1C2 2325842927 NCILISUKLKQGHB-CMTNHCDUSA-N 278.440 3.548 0 50 CHAA Brc1ccc(-c2nc3ccccc3[nH]2)cc1 242365 YRWMGOSKROWAIT-UHFFFAOYSA-N 273.133 3.992 0 50 CHAA in-vitro O=C(O)[C@]1(c2ccccc2)CC[C@@H](Nc2ccccc2)C1 295337 HTLWNNFFJOTFAH-SJLPKXTDSA-N 281.355 3.674 0 50 CHAA Cc1cc(=O)oc2cc(OC(=O)C3CCCCC3)ccc12 384135 HXIFZHFSQKIIJQ-UHFFFAOYSA-N 286.327 3.587 0 50 CHAA Cc1cccc(NCC(=O)Nc2c(C)cccc2C)c1C 390963 FIFZTNWDMNTDJR-UHFFFAOYSA-N 282.387 3.971 0 50 CHAA CC[C@@](C)(OC(=O)c1ccccc1C(=O)O)c1ccccc1 398036 AYBLOUHFXUMBBK-GOSISDBHSA-N 298.338 3.867 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2Cl)cc1 408054 XJXKQCDXJOJGOG-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCOc1ccc2nc(NC(=O)C3CCCC3)sc2c1 461257 KUGJSELGYFMDKW-UHFFFAOYSA-N 290.388 3.824 0 50 CHAA COc1ccc(-c2noc(C3CCCCC3)n2)cc1OC 564115 WVSYZVOJGICCSU-UHFFFAOYSA-N 288.347 3.802 0 50 CHAA COc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 1220733 MDRKNUDEWCIJQW-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CCCCOc1ccc(-c2ccc(C(N)=O)cc2)cc1 3155122 OXNHKVPOXUGHIC-UHFFFAOYSA-N 269.344 3.631 0 50 CHAA C[C@@H](NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2 3878759 VWSYHOSYSDENOF-XUXNNNHQSA-N 298.430 3.604 0 50 CHAA COc1cccc(NC(=S)Nc2cccc(OC)c2)c1 5550370 QEAYQEGWKKNUSF-UHFFFAOYSA-N 288.372 3.513 0 50 CHAA Cc1c(Cl)cccc1NC(=O)c1cnc2ccccc2n1 7211182 SCIBFCFFUQXLCN-UHFFFAOYSA-N 297.745 3.844 0 50 CHAA Cc1c(C(=O)N2CCCCC2)n(C)c2ccc(Cl)cc12 9264131 WRKVCZNEQVOIAQ-UHFFFAOYSA-N 290.794 3.766 0 50 CHAA Cc1ccccc1N[C@@H](C)C(=O)Nc1nc(C)c(C)s1 20402621 SFDRJAADAWTELO-NSHDSACASA-N 289.404 3.507 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3[C@H](O)[C@H](O)CC[C@]3(C)[C@@H]1CC2 36370825 REEYLTSFIVPASH-XZMPEMBBSA-N 292.463 3.751 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2ccccc2)c1 37974805 RADYAVHHYJPIBL-UHFFFAOYSA-N 254.289 3.533 0 50 CHAA Cc1c(F)cccc1NC(=O)c1c[nH]c2ccccc12 41107833 XIOCBDUPYIWDEF-UHFFFAOYSA-N 268.291 3.868 0 50 CHAA CC(C)[C@H](Nc1nccc(C2CCCC2)n1)c1nccn1C 71404023 FGZYFGRKYQYRKI-HNNXBMFYSA-N 299.422 3.677 0 50 CHAA CCOC(=O)c1sc(-c2ccc(F)c(F)c2)nc1C 95218362 XUQTVAQXMSEFBW-UHFFFAOYSA-N 283.299 3.573 0 50 CHAA COCC[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1 95530007 DQLREDBNRXJZQB-AWEZNQCLSA-N 296.798 3.763 0 50 CHAA COc1cc(OC)cc(-c2ccccc2C(=O)NC(C)C)c1 96132517 IYUGXFOHGQRGKX-UHFFFAOYSA-N 299.370 3.509 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C 101125809 VRAQFSFGVZLHAG-MBOOFUKVSA-N 286.371 3.951 0 50 CHAA C/C(=C/c1cc(O)ccc1Br)c1cnccn1 126536384 RKXSQNPPLZWZKJ-TWGQIWQCSA-N 291.148 3.505 0 50 CHAA CC1CCC(NCc2cnc(C(C)C)s2)CC1 130683755 PGBJHZVBSXOELA-UHFFFAOYSA-N 252.427 3.935 0 50 CHAA O=Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 144379872 WYIPEGIQFRQBAA-UHFFFAOYSA-N 274.135 3.789 0 50 CHAA CC(C)(C)C1CCC(NCCCOC[C@H]2CCOC2)CC1 170642688 VWNUBGWQJYKHIB-KLAILNCOSA-N 297.483 3.624 0 50 CHAA Cc1cccc(-c2ccc(Cn3ccnc3)cn2)c1C 216130218 HKXXNFJGTOMUIW-UHFFFAOYSA-N 263.344 3.610 0 50 CHAA Fc1ccc(CNc2ccc3nc[nH]c3c2)cc1Cl 253430635 RPILEESBWMJROH-UHFFFAOYSA-N 275.714 3.968 0 50 CHAA C[C@H](C(=O)O)c1cccc(NC(=O)CC2=CCCCC2)c1 263187891 IEJJRFXJJMWZMI-LBPRGKRZSA-N 287.359 3.704 0 50 CHAA Nc1c(C(F)(F)F)ccc(Cl)c1Br 263623989 MKNGUUFVWNHDDW-UHFFFAOYSA-N 274.467 3.704 0 50 CHAA CC(C)n1ccc(NCc2cnc3ccccc3c2)n1 280153276 ALTIRAQJWYMNEH-UHFFFAOYSA-N 266.348 3.624 0 50 CHAA CC(=O)Nc1cccc(-c2nc(C3(Cl)CC3)cs2)c1 585098646 ZIYHFKDGVSZEAV-UHFFFAOYSA-N 292.791 3.996 0 50 CHAA C[C@H](CNC(=O)c1ccc(C(F)F)nc1)C1CCCCC1 620366297 DUYMUPKVJMASMV-LLVKDONJSA-N 296.361 3.965 0 50 CHAA Cc1n[nH]cc1C1CCN(C[C@@H]2CCc3ccccc32)CC1 792923687 FWFHLYCYPZBKCD-KRWDZBQOSA-N 295.430 3.628 0 50 CHAA C1=CC[C@H]2CN(Cc3ccc(-c4cc[nH]n4)s3)C[C@H]2C1 820403458 VFLNLNYGIPZMBW-BETUJISGSA-N 285.416 3.536 0 50 CHAA C[C@H](NC(=O)Cc1cccc(F)c1F)C1=CCCCC1 827851043 PZLKIJFJIRKNAJ-NSHDSACASA-N 279.330 3.512 0 50 CHAA CCc1ccccc1CC(=O)Nc1cc2c(cn1)CCCC2 857513880 KNDYRDWGDRAATN-UHFFFAOYSA-N 294.398 3.704 0 50 CHAA CC[C@H](NC1CSCCSC1)c1ccc(F)cc1 1529105881 JFRGIHAPZMBBAD-AWEZNQCLSA-N 285.453 3.715 0 50 CHAA C[C@@H](c1ccsc1)n1ccnc1-c1cccnc1 1875245538 DQDDSCINSMROOE-NSHDSACASA-N 255.346 3.616 0 50 CHAA CCOc1ccccc1-c1cc(C(=O)O)c2ncccc2c1 2325823486 UTDBEFOMWKNEIQ-UHFFFAOYSA-N 293.322 3.999 0 50 CHAA Cc1nn(-c2ccc(/C=C/c3ccncn3)cc2)cc1Cl 2325854399 BTLOITJRDJWJKP-GORDUTHDSA-N 296.761 3.795 0 50 CHAA C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1 38749 AIPPIGGRNVDNII-LLVKDONJSA-N 259.736 3.831 0 50 CHAA CCOC(=O)c1nc(Nc2ccccc2)c2ccccc2n1 145883 BQNOVRHNVJSDHR-UHFFFAOYSA-N 293.326 3.550 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)Cc2ccccc2)cc1 295679 KNZVTYOKQQWEBY-CQSZACIVSA-N 267.372 3.669 0 50 CHAA O=Cc1ccc(OC(=O)c2ccc(F)cc2)c(Cl)c1 309953 NKSODGODSGTENM-UHFFFAOYSA-N 278.666 3.511 0 50 CHAA Cc1ccc(C)c(NC(=O)COc2ccc(Cl)cc2)c1 408569 FFTOKWLRAMQNJZ-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA COc1cc(C=O)ccc1O[C@@H](C)c1ccccc1 445270 SZWZIPIJZZFPKI-LBPRGKRZSA-N 256.301 3.648 0 50 CHAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 470818 WNKZOPVXPLIANL-UHFFFAOYSA-N 287.793 3.511 0 50 CHAA O=C(/C=C/c1c(F)cccc1Cl)Nc1nccs1 476917 BDUNDILDPOOVRV-SNAWJCMRSA-N 282.727 3.588 0 50 CHAA CCC(CC)C(=O)NCCc1c[nH]c2ccc(C)cc12 2430125 UBHQPSVUHLTIJR-UHFFFAOYSA-N 272.392 3.571 0 50 CHAA biogenic CN(CCOc1ccc(Cl)cc1)C1CCCCC1 4978647 DRAXWJLABGEVNK-UHFFFAOYSA-N 267.800 3.983 0 50 CHAA COc1ccc(CN(C)Cc2ccccc2)c(C)c1C 4988864 BTXMHMKUMLIROM-UHFFFAOYSA-N 269.388 3.944 0 50 CHAA Nc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 5899404 UQJDYJYKZGUQLG-UHFFFAOYSA-N 280.249 3.540 0 50 CHAA CC[C@@H](NC(=O)c1cccc(C)c1)c1ccccc1 6742086 SBJVJVHHPZBKHL-MRXNPFEDSA-N 253.345 3.876 0 50 CHAA C[C@H](COc1ccc2ccccc2c1)N1CCCC1 6795503 VDQNNIKKGMUASA-CQSZACIVSA-N 255.361 3.703 0 50 CHAA Cc1ccccc1OCC(=O)Nc1ccccc1OC(C)C 10683921 XRZRNEWIZGDYDJ-UHFFFAOYSA-N 299.370 3.800 0 50 CHAA Cc1cc(C(=O)NC2CCCCC2)ccc1Br 38536981 PIJTYHXMAMHDAB-UHFFFAOYSA-N 296.208 3.820 0 50 CHAA in-vitro Cc1cccc(CNC(=O)Nc2ccc(Cl)cc2)c1 48438728 MTTAQFKDHLLYFB-UHFFFAOYSA-N 274.751 3.970 0 50 CHAA c1cc(-c2ccc(-c3ncnc4ccsc34)cc2)[nH]n1 67850980 KDJFAOOTWCNKPE-UHFFFAOYSA-N 278.340 3.748 0 50 CHAA C[C@H]1CCCN(C(=O)C2(c3ccccc3)CCCC2)C1 72115811 HTMQEIDXUDNNAE-HNNXBMFYSA-N 271.404 3.757 0 50 CHAA Cc1ccc([C@@H](C)CCN(C)CCc2ccncc2)o1 97495113 UKSKTHUUFGISAO-AWEZNQCLSA-N 272.392 3.651 0 50 CHAA CC[C@@H](NC[C@@H](O)c1ccccc1)c1ccccc1F 168745321 BKAIMQBHTOVVLZ-IAGOWNOFSA-N 273.351 3.600 0 50 CHAA CC(C)CCO[C@@H](C)C(=O)N1CCC[C@]2(CC=CCC2)C1 170626804 ZSEYHYPEJYXMAF-FUHWJXTLSA-N 293.451 3.787 0 50 CHAA Cc1cncc([C@H](C)NCc2ccc(OC(C)(C)C)nc2)c1 184479670 WPOIZNVERFEMEF-AWEZNQCLSA-N 299.418 3.813 0 50 CHAA O=C(OCc1ccccc1)N1CCCCCCCC1 223650986 DNCWIKGMEAYODV-UHFFFAOYSA-N 261.365 3.979 0 50 CHAA c1ccc(CC[C@@H]2CCCCN2CCc2ccccn2)nc1 252503885 VGZYOTNNLMALHX-IBGZPJMESA-N 295.430 3.506 0 50 CHAA Cc1cccc([C@@H](C)NC(=O)N2CCCCCC2)c1 459220495 SMMZJBNWEPQSFB-CQSZACIVSA-N 260.381 3.642 0 50 CHAA FC(F)c1cc(-c2ccc(Br)nc2)ccn1 725273439 CJBOROZXJUOQFW-UHFFFAOYSA-N 285.091 3.844 0 50 CHAA Cc1cc(-c2ccc(NC(=O)C3CC3)nc2)ccc1F 1506427606 NZTOUZSSBFKNKY-UHFFFAOYSA-N 270.307 3.545 0 50 CHAA Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1 146840 RAHITDISHTVNAA-UHFFFAOYSA-N 284.340 3.964 0 50 CHAA CCC(=O)Nc1c(-c2ccc(C)cc2)nc2cc(C)ccn12 373951 YKMDSORPKIXQKX-UHFFFAOYSA-N 293.370 3.967 0 50 CHAA Cc1c(Cl)cccc1NC(=O)NC(=O)c1ccccc1 394886 WJRKJNHASLLFIE-UHFFFAOYSA-N 288.734 3.610 0 50 CHAA CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1 461385 XOEDPMNMFYIBRK-UHFFFAOYSA-N 284.287 3.657 0 50 CHAA Cc1c(Cl)cccc1NC(=S)N[C@@H](C)[C@@H]1CCCO1 610884 RUSITCCXIASVBN-GWCFXTLKSA-N 298.839 3.502 0 50 CHAA Cc1cc(OCCCN2CCCCC2)ccc1Cl 2183532 VBUXTUHTZNFTMG-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA CC[C@@](O)(c1ccccc1)c1cc(Cl)ccc1N 4344188 IAXHFKRPWPTGBO-OAHLLOKOSA-N 261.752 3.568 0 50 CHAA C[C@@H]1OC(=O)C(c2ccccc2)=C1c1ccccc1 4825981 DDMADUZLLJZTOA-LBPRGKRZSA-N 250.297 3.543 0 50 CHAA C1CCCN(C2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)CC1 101683663 XCZBNZIWHQGJOM-XYJFISCASA-N 276.468 3.515 0 50 CHAA C[C@H](NC(=O)/C=C/c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 107906813 XBXVJWLMSVDMJL-RWNKOKAPSA-N 269.388 3.641 0 50 CHAA COc1ccc(Cl)c(-c2ccccc2C(=O)O)c1 65339807 ZWBDJNDVZJDUOF-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA CC(C)CC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 8873468 YOWAMYPWPOTPNB-UHFFFAOYSA-N 296.581 3.796 0 50 CHAA Nc1cccc(-c2cn3c(n2)sc2ccccc23)c1 169298 TXJSVMSRHVFBIG-UHFFFAOYSA-N 265.341 3.798 0 50 CHAA Cc1ccc(OCc2cccc(C(=O)O)c2)c(C)c1 2521420 MNKAPIULKYVOQG-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA Cc1ncc(NC(=O)C2(Cc3ccccc3F)CC2)s1 344037856 FCSSFXRCMBDXRH-UHFFFAOYSA-N 290.363 3.552 0 50 CHAA O=C1c2ccccc2[C@]2(Br)[C@H]3CC[C@@H](C3)[C@@H]12 216440254 DTGPQHLJVNVICK-XYDQJSOLSA-N 277.161 3.519 0 50 CHAA COCCC[C@@H]1CCCCN1C(=O)c1ccc(C)c(F)c1 82109508 UMDQLLSPLFKXAB-HNNXBMFYSA-N 293.382 3.555 0 50 CHAA CC(C)COc1ccccc1-c1ccc(C(=O)NC2CC2)o1 426684020 YZTHCRRWBALXIR-UHFFFAOYSA-N 299.370 3.874 0 50 CHAA C[C@@H](O)c1cccc(-c2ccccc2OC(F)(F)F)n1 97756360 HJTKAEIRTTUGHE-SECBINFHSA-N 283.249 3.701 0 50 CHAA COc1cccc2c1OC[C@@H](Cc1ccc(C)nc1C)C2 95370074 LILUMHOMQZVZCT-AWEZNQCLSA-N 283.371 3.501 0 50 CHAA C[C@]1(c2ccccc2)CCCN(Cc2cncn2C2CC2)C1 91452326 RENXEIQYHBOICP-IBGZPJMESA-N 295.430 3.772 0 50 CHAA COC(=O)c1ccc(-c2ccc(OC)cc2)cc1Cl 97757313 YYQCOEVWGDWXLV-UHFFFAOYSA-N 276.719 3.802 0 50 CHAA Cc1nc2c(F)cc(Br)cc2n1C(C)C 72482083 SJQZRZLUEGCXFN-UHFFFAOYSA-N 271.133 3.827 0 50 CHAA in-vitro CCN(CC)C(=O)Nc1cccc(Cl)c1Cl 395475 XPEWHXWVMTZNKB-UHFFFAOYSA-N 261.152 3.867 0 50 CHAA c1ccc([C@H]2CN(Cc3cocn3)Cc3ccccc32)cc1 191924966 BQSQSDVZQPWSAZ-LJQANCHMSA-N 290.366 3.822 0 50 CHAA CC(C)N(C(=O)c1ccccc1Br)C(C)C 369212 CFGJWHGKVALRSD-UHFFFAOYSA-N 284.197 3.708 0 50 CHAA in-vitro O=Cc1cc(Cl)ccc1OCc1ccc(F)cc1 468331 QBKZSMMHROQOIC-UHFFFAOYSA-N 264.683 3.871 0 50 CHAA in-vitro CCCOc1cc2oc(=O)cc(C)c2cc1Cl 2476023 NLGWOMGTCXTTAP-UHFFFAOYSA-N 252.697 3.544 0 50 CHAA biogenic C[C@@H](Cc1cccc(C(F)(F)F)c1)NCc1ccncc1 12383632 XCSLLFAMNYONRR-LBPRGKRZSA-N 294.320 3.821 0 50 CHAA CC(C)Oc1ccc(CN[C@@H]2COc3ccccc3C2)cc1 12437478 QMWCFDFPTGVASU-KRWDZBQOSA-N 297.398 3.567 0 50 CHAA CCCc1ccc(C(=O)Nc2nc(C)cs2)cc1 16604912 FVXGGBXQONRERB-UHFFFAOYSA-N 260.362 3.656 0 50 CHAA Cc1ccc2nc(-c3ccccc3O)cc(C(=O)O)c2c1 1457172 WAHCUXNTPSKLRO-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA in-vitro Cc1c(Cl)ccc2c(C(=O)O)cc(-c3cccnc3)nc12 2521463 GJRLWOOMYJFTMN-UHFFFAOYSA-N 298.729 3.957 0 50 CHAA in-vitro CCN(C(=O)OCCCF)[C@@H](C)c1ccc(F)cc1 841478109 SYNYOFWMDRFPOT-NSHDSACASA-N 271.307 3.705 0 50 CHAA c1ccc2c([C@H]3CCN(c4cnccn4)C3)cccc2c1 2325854556 KACNLVPEVCEGBD-HNNXBMFYSA-N 275.355 3.624 0 50 CHAA C[C@H](NC(=O)c1cccc(Cl)c1)c1ccccc1 126179 HHMRKSWBHLXSPT-NSHDSACASA-N 259.736 3.831 0 50 CHAA Fc1ccc(NC2CCN(Cc3ccccc3)CC2)cc1 227022 GCHCRHBAGFHFMV-UHFFFAOYSA-N 284.378 3.902 0 50 CHAA Oc1ccc(COCc2ccccc2)c2cccnc12 233302 CXIAXDRSZAWSDB-UHFFFAOYSA-N 265.312 3.657 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Oc1ccccc1 318488 XGGBKANBFOGYAV-HOTGVXAUSA-N 297.398 3.591 0 50 CHAA CC(C)(C)c1ccc(C(=O)NCc2ccccc2)cc1 320434 YDWFQKUSPZKUPI-UHFFFAOYSA-N 267.372 3.914 0 50 CHAA Clc1ccc(-c2cn3c(n2)SCC3)cc1Cl 401023 WRGIKFVJYQFCBG-UHFFFAOYSA-N 271.172 3.963 0 50 CHAA Cc1ccc(CNC(=O)[C@@H](C)SCc2ccccc2)cc1 452015 XZQOTIUVENCCFR-OAHLLOKOSA-N 299.439 3.933 0 50 CHAA CCN(C(=O)/C=C/c1ccccc1)C1CCCCC1 456532 MBEQPKQLCZOANA-BUHFOSPRSA-N 257.377 3.881 0 50 CHAA c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 486026 CZSIMASWFULERI-KRWDZBQOSA-N 252.361 3.809 0 50 CHAA biogenic Clc1cccc(CSc2nc3ncccc3[nH]2)c1 2503720 GSWDMHWRIRYKBW-UHFFFAOYSA-N 275.764 3.904 0 50 CHAA CCCCCC[C@@H](C)[P@](=O)(O)c1ccccc1 3132794 QNZNGRLBRJBBSQ-CYBMUJFWSA-N 254.310 3.941 0 50 CHAA Cc1cccc(NC(=O)COc2ccccc2Cl)c1 3514922 XMCVZWXSIJNOID-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 3849785 QGXBDMJGAMFCBF-AHWGMODPSA-N 290.447 3.959 0 50 CHAA in-vitro O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCCC1 4031796 UDJDLJGWFAENLZ-UHFFFAOYSA-N 261.409 3.605 0 50 CHAA COc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1 4192142 PTXPEIZRXMDLQB-KPKJPENVSA-N 278.311 3.916 0 50 CHAA COc1cccc(C(=O)Nc2ccccc2)c1Cl 4542856 JHEZYALDPVMTMK-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCOc1ccc(OCCN(C)Cc2ccccc2)cc1 4913124 IENYSTZWERREFN-UHFFFAOYSA-N 285.387 3.596 0 50 CHAA CC[C@H]1CCCCN1C(=O)c1ccc(F)cc1Cl 6699452 BVMBQXRRZRWVEH-NSHDSACASA-N 269.747 3.884 0 50 CHAA Cc1cc(C(=O)N[C@@H](C)CCc2ccccc2)c(C)o1 13328574 VOPYZEAMKPUNIK-LBPRGKRZSA-N 271.360 3.648 0 50 CHAA COc1ccc(NC/C=C/c2ccccc2OC)c(OC)c1 23282457 ODESKLVFMJKLLL-SOFGYWHQSA-N 299.370 3.838 0 50 CHAA Cc1ccc(C)c(NC(=O)CSc2nc(C)c(C)o2)c1 32691803 HVBVHFKPESVHPY-UHFFFAOYSA-N 290.388 3.639 0 50 CHAA COc1cc(C)cc(Br)c1Br 40571447 LCEMSDUPUAMSDJ-UHFFFAOYSA-N 279.959 3.529 0 50 CHAA O=C(O)c1ccc(-c2ccc(F)cc2)cc1Cl 47207048 HCKYAJFHYCUTRT-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro O=C(Nc1ccccc1)c1cccc(Oc2ncccn2)c1 67447933 KNWIGECAPKRBPB-UHFFFAOYSA-N 291.310 3.521 0 50 CHAA COc1cccc(F)c1-c1cccc(CNC2CC2)c1 67741795 RLGPJSGXOJZPBR-UHFFFAOYSA-N 271.335 3.753 0 50 CHAA C[C@H](c1cccs1)n1ccnc1-c1cccc(O)c1 71753046 SGZYKQUTHNASBX-LLVKDONJSA-N 270.357 3.927 0 50 CHAA Cc1ccc(N(C)C(=S)Nc2ccccc2)cc1 71771116 BIERIEFQFMLTLX-UHFFFAOYSA-N 256.374 3.828 0 50 CHAA Cc1cc(-n2nc3ccccc3n2)c2oc(=S)[nH]c2c1 95098751 ZAULQVDMLNFNTM-UHFFFAOYSA-N 282.328 3.533 0 50 CHAA CCC[C@]12[C@H]3C=C[C@@H](C3)[C@]1([Si](C)(C)C)[C@H]2C(=O)O 239309183 HGJMQOCTHCQGOS-JVSQWTDWSA-N 264.441 3.772 0 50 CHAA CC1(C)Cc2ccc3c(c2O1)C(=O)O[C@H]3c1ccccc1 252478539 APCWULIHTHBGPU-HNNXBMFYSA-N 280.323 3.660 0 50 CHAA CC(=O)O[C@@]12Cc3ccccc3[C@H]3[C@H]1[C@@H]3c1ccccc12 253492236 PCAWJPSEUIOFNG-AKHDSKFASA-N 276.335 3.512 0 50 CHAA CCOc1ccc(F)c(Br)c1Cl 261494505 ZHLDAWHKSORXHC-UHFFFAOYSA-N 253.498 3.640 0 50 CHAA Fc1cc(-c2ccco2)ccc1NC1CCOCC1 334878169 ZESMYMLXAHDGBM-UHFFFAOYSA-N 261.296 3.677 0 50 CHAA Cc1conc1CN[C@@H](c1ncccc1C)C(C)(C)C 934287849 PNBAYUVSPWIMAF-HNNXBMFYSA-N 273.380 3.563 0 50 CHAA CC(C)[C@H](c1ccccc1)c1nnc([C@H]2CCCO2)o1 1325816777 CJIQGSLZAYMPRS-ZIAGYGMSSA-N 272.348 3.709 0 50 CHAA CC(C)O[C@@H](C)c1nnc2n1CC1(CCCCCC1)C2 1772814972 WUDTWYHJYFABBZ-ZDUSSCGKSA-N 277.412 3.661 0 50 CHAA COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1 461877 JRSSJVNHBFIMSU-UHFFFAOYSA-N 269.300 3.820 0 50 CHAA Cc1cccc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)c1 618696 CAUGMLBAIGHTNK-LLVKDONJSA-N 286.400 3.829 0 50 CHAA Fc1cccc(NC2CCN(Cc3ccccc3)CC2)c1 753503 JYODDJCWJLLETL-UHFFFAOYSA-N 284.378 3.902 0 50 CHAA CC[C@@]1(C)OC(=O)N2CCc3c(C)[nH]c4cccc(c34)[C@@]21C 1075829 GKJQBVJEOWXJNN-QZTJIDSGSA-N 298.386 3.869 0 50 CHAA O=C(Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2143228 ZCNFWVGKVHRKCD-UHFFFAOYSA-N 272.946 3.649 0 50 CHAA CCCCn1c2ccccc2n2c(C(C)=O)c(C)nc12 2473783 OAPKXEKJEVWREP-UHFFFAOYSA-N 269.348 3.600 0 50 CHAA CCCCc1cc(=O)oc2cc(OC)c(Cl)cc12 2892035 UGXRCDKGVSMTKL-UHFFFAOYSA-N 266.724 3.798 0 50 CHAA CCc1c(SCCC(=O)O)nc2ccccc2c1C 4536063 KCHLIHJLOJXXLN-UHFFFAOYSA-N 275.373 3.672 0 50 CHAA CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1F 6730591 UXWIPQJEKKLUEL-MRXNPFEDSA-N 287.334 3.930 0 50 CHAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccnc1 7504949 KSQDEEVOAWRVOS-CYBMUJFWSA-N 298.386 3.785 0 50 CHAA C[C@@H]1CN(Cc2ccc(F)cc2F)Cc2ccccc2O1 12190773 PXPGCXJEVVXRSF-GFCCVEGCSA-N 289.325 3.748 0 50 CHAA Cc1cc(C(F)(F)F)nc(Nc2nc3ccccc3o2)n1 17197286 YBURNLBJHMYLSS-UHFFFAOYSA-N 294.236 3.689 0 50 CHAA CCCNc1cc(C)nc2c(-c3ccc(F)cc3)c(C)nn12 21798922 KRVBXMNVLPTXKK-UHFFFAOYSA-N 298.365 3.974 0 50 CHAA CCC1CCC(N2CCN(c3ccccc3)CC2)CC1 23280594 KWKREXIXGBGAFU-UHFFFAOYSA-N 272.436 3.777 0 50 CHAA S=C1N[C@@H](c2ccccc2)N[C@@H](c2ccccc2)S1 25667004 PPCOHTPXMURTDH-UONOGXRCSA-N 286.425 3.595 0 50 CHAA in-vitro CC(=O)N(c1ccccc1)c1ncccc1Br 179538024 JTSHJJCVKAVKTA-UHFFFAOYSA-N 291.148 3.529 0 50 CHAA Cc1noc(C)c1CN1CCCC[C@@H]1CCc1ccccn1 215787248 PPVQAVVKSNZNRS-QGZVFWFLSA-N 299.418 3.674 0 50 CHAA C[C@]1(CNc2cnc3cc(F)c(F)cc3n2)CCCS1 343854285 QMERMKTUUCEPTB-CQSZACIVSA-N 295.358 3.606 0 50 CHAA Clc1ccc(CN2CCO[C@H](c3ccccc3)C2)o1 349802879 KXPUVGKZGZZBIP-AWEZNQCLSA-N 277.751 3.507 0 50 CHAA Cc1noc(C)c1-c1nc(C2(Cl)CC2)cs1 585097945 DHJXOWVUMOVWPS-UHFFFAOYSA-N 254.742 3.643 0 50 CHAA Cc1cnccc1-c1ccc(C(C)(C)C(=O)O)cc1C 901040516 MMVNPDYTJFUSBG-UHFFFAOYSA-N 269.344 3.728 0 50 CHAA COc1nc2ccccc2cc1-c1cc(C)ccn1 1875243554 LYGMVSFREYCXHL-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA Cc1cnnc(-c2cccc(C(F)(F)F)c2)c1C 2100545619 ZALGPJPJNMRESX-UHFFFAOYSA-N 252.239 3.779 0 50 CHAA CCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1 301967 GTONGWREBNEIEV-JLHYYAGUSA-N 267.328 3.737 0 50 CHAA Cc1cc(C)cc(NC(=S)NCCC(C)C)c1 307080 HSYDENBEKYXSTP-UHFFFAOYSA-N 250.411 3.636 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)/C=C/c1cccs1 376385 UFYPQMSYIGRYNO-GCZGRYASSA-N 285.412 3.899 0 50 CHAA O=C(CSCc1c(Cl)cccc1Cl)NC1CC1 382653 LZDMKABZYDNKDZ-UHFFFAOYSA-N 290.215 3.505 0 50 CHAA COC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1 434995 MRBQDDSBWGSBJS-UHFFFAOYSA-N 294.310 3.517 0 50 CHAA c1ccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1 1229367 MPXKCXVZHJERPQ-UHFFFAOYSA-N 296.458 3.633 0 50 CHAA CCc1ccc(C(=O)CCNc2ccc(OC)cc2)cc1 2531720 KCQBIHGUYHHMGH-UHFFFAOYSA-N 283.371 3.943 0 50 CHAA O=C(c1ccccc1)N(Cc1ccco1)c1ccc(O)cc1 2837757 KIFLOHMDOLRRAX-UHFFFAOYSA-N 293.322 3.832 0 50 CHAA O=C(O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 4205789 UYUNBKRWYMGAKX-NXEZZACHSA-N 261.346 3.655 0 50 CHAA in-vitro CCCOc1ccc(C(=O)N(C)c2ccccc2)cc1 6701667 QWOMVBODQNYYDV-UHFFFAOYSA-N 269.344 3.752 0 50 CHAA Cc1ccc(CC(=O)Nc2cc(F)ccc2C)cc1 6729398 QDCLXWGMXSDEBR-UHFFFAOYSA-N 257.308 3.624 0 50 CHAA CC1(C)Cc2nc(C(C)(C)C)ncc2[C@H](NCC2CC2)C1 12578896 GXEMERWGDQMRFC-CQSZACIVSA-N 287.451 3.787 0 50 CHAA O=C(Nc1ccc(F)cc1)C1[C@H]2CCC=CCC[C@H]12 13658453 YXHKVKSCJUBPED-KBPBESRZSA-N 259.324 3.757 0 50 CHAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccco1 17015086 LFYIENTVDJWWGZ-UHFFFAOYSA-N 270.313 3.655 0 50 CHAA Cc1ccc([C@H](O)c2cccc(Br)c2)cc1 37465033 XZFDYPBRCKHIJS-AWEZNQCLSA-N 277.161 3.839 0 50 CHAA in-vitro CC(C)C[C@H](C(=O)O)c1cccc(Br)c1 41392991 RTNLSQASZHIGDN-NSHDSACASA-N 271.154 3.663 0 50 CHAA Cc1cc(OCCCC(C)(C)C(=O)O)cc(C)c1C 44125115 RBOZZGDSQWEMKP-UHFFFAOYSA-N 264.365 3.882 0 50 CHAA Cc1c(-c2ccccc2)ncn1CC1(O)CCCCC1 65381372 IUCZIEYHLRSQSS-UHFFFAOYSA-N 270.376 3.554 0 50 CHAA Cn1cccc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1 77301920 UMCQKJHKKHASNW-OAHLLOKOSA-N 286.350 3.532 0 50 CHAA O=C(CC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1 100140877 XAYCIVPYZDVHJM-UHFFFAOYSA-N 285.048 3.698 0 50 CHAA CC(C)[C@@H]1CCCN(Cc2nnc(-c3ccco3)o2)CC1 172177092 ADHLKQQLSPYJOR-CYBMUJFWSA-N 289.379 3.588 0 50 CHAA FC(F)(F)c1ccc(N2CCC[C@H]2c2cccs2)nn1 179968924 LBISQKZCGYGHIV-VIFPVBQESA-N 299.321 3.898 0 50 CHAA CC(C)(C)C1=N/C(=C/c2cnc3ccsc3c2)C(=O)O1 225508858 BGTWOPCJPYEKGD-IZZDOVSWSA-N 286.356 3.639 0 50 CHAA CC[S@](=O)[C@@H]1CCCC[C@@H]1N[C@H]1CCCCC1(C)C 252477824 VXVCAWZWHQOQIN-YGTYGHESSA-N 285.497 3.625 0 50 CHAA C[C@@H]1COc2ccccc2CN1C(=O)Nc1ccccc1 336356134 HYWPXYXPLKEWIT-CYBMUJFWSA-N 282.343 3.502 0 50 CHAA COc1ccc(-c2ocnc2CC2CC2)c(Cl)c1OC 2356142582 YPQJCIKIZQDPPY-UHFFFAOYSA-N 293.750 3.965 0 50 CHAA CC(C)OC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1 2528979 MIMARYDYKAGGKW-UHFFFAOYSA-N 284.311 3.617 0 50 CHAA OCCN(Cc1ccccc1)Cc1cccc2ccccc12 4695050 RUVIEMAGMBRUPX-UHFFFAOYSA-N 291.394 3.834 0 50 CHAA COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)OCC2 4788521 ASCKBZIIPAEFJW-KRWDZBQOSA-N 288.318 3.505 0 50 CHAA COc1cccc([C@@H](C)NC(=O)c2ccc(Cl)s2)c1 6741787 QHZXHWXJOCCNRV-SECBINFHSA-N 295.791 3.901 0 50 CHAA N[C@H](COc1ccccc1)c1ccc(F)c(C(F)(F)F)c1 228434551 WUZBEHTYEUYEOM-CQSZACIVSA-N 299.267 3.923 0 50 CHAA CN(CC[C@@H](c1ccccc1)c1ccco1)C1CCOCC1 20997527 WNDJYOQQXVFCAR-SFHVURJKSA-N 299.414 3.912 0 50 CHAA CCc1nc(C)sc1CN[C@H](C)Cc1ccccc1F 65370868 HZWUYAIFTFSJHU-LLVKDONJSA-N 292.423 3.874 0 50 CHAA Cc1cccc(-n2c(S)nnc2-c2csc(C)c2)c1 6533946 JMHUYNMZNZZQKF-UHFFFAOYSA-N 287.413 3.901 0 50 CHAA O=C1C[C@@H](c2ccc(F)cc2)c2cnn(C3CCCC3)c2N1 72119260 NXMMOWCSLJIPAO-AWEZNQCLSA-N 299.349 3.611 0 50 CHAA Cc1cc(CN2CCCC2)cc(-c2cccnc2)c1 426690535 GAOMLXLGDGPHEB-UHFFFAOYSA-N 252.361 3.653 0 50 CHAA N[C@H](c1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1)C1CCC1 629729806 FBBHVWYMIPIEBE-AWEZNQCLSA-N 295.308 3.895 0 50 CHAA CCCCN(C(=O)c1[nH]c(C)nc1C)C1CCCCCC1 952970229 BVEQSILKLIZKPI-UHFFFAOYSA-N 291.439 3.992 0 50 CHAA Clc1ccc(I)c(Cl)c1 50888606 ZQKJCBDCOGLKCQ-UHFFFAOYSA-N 272.900 3.598 0 50 CHAA in-vitro Cc1ccc(C(=O)NCc2ccccc2Cl)c(C)c1 514671 RQEJQPBSPLEVLT-UHFFFAOYSA-N 273.763 3.887 0 50 CHAA COc1ccc(C)cc1NC(=O)[C@H]1C[C@H]1c1ccccc1 433736 ILWFNCDBGMJBKA-GJZGRUSLSA-N 281.355 3.746 0 50 CHAA C[C@H](CC(=O)NCCc1ccc(F)cc1)c1ccccc1 860109 NWYAKFKDBRUKBH-CQSZACIVSA-N 285.362 3.678 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2C)c1 14492123 LFCHYXNQRABUPP-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA Cc1cc(C)cc(C(=O)Nc2ccc(N(C)C)cc2)c1 505733 RHWRPTVCGCRQTB-UHFFFAOYSA-N 268.360 3.622 0 50 CHAA CCC(=O)Oc1ccc(C(=O)Nc2ccccc2CC)cc1 4842655 GIYCIVZCJCDFOQ-UHFFFAOYSA-N 297.354 3.817 0 50 CHAA O=C(Nc1ccc2[nH]ncc2c1)c1csc2c1CCCC2 6700493 RYSGZAMOJHKMCF-UHFFFAOYSA-N 297.383 3.756 0 50 CHAA C[C@@H]1CCCC[C@H]1NC1CCN(Cc2ccccc2)CC1 4989536 RBOBTSNPUDJFPQ-VQIMIIECSA-N 286.463 3.819 0 50 CHAA CCC(C)(C)[C@H]1CCCN1C(=O)Cc1c[nH]c2ncccc12 133869181 RLOWMAWKMQPUCA-OAHLLOKOSA-N 299.418 3.533 0 50 CHAA CC(C)CNC(=O)c1cccc(OCc2ccccc2)c1 6697520 LCRVJWSVLNOZRF-UHFFFAOYSA-N 283.371 3.651 0 50 CHAA Cc1cc(C(F)F)oc1C(=O)Nc1nccnc1C(C)C 906427052 RBJMHNLFRGNUFT-UHFFFAOYSA-N 295.289 3.691 0 50 CHAA Cc1ccccc1NC(=O)N1c2ccccc2C[C@H]1C 6703358 CHTPXXVLRYNHAN-CYBMUJFWSA-N 266.344 3.978 0 50 CHAA COCC[C@H]1CCCN(CCCCc2ccccc2)C1 670449228 QJVZXIMPHUPYFK-GOSISDBHSA-N 275.436 3.758 0 50 CHAA O=C(O)CCn1cnc(-c2ccccc2)c1-c1ccccc1 86855 RRAYJFUWEFDOPH-UHFFFAOYSA-N 292.338 3.692 0 50 CHAA CCCn1c(C(=O)c2ccccc2OC)nc2ccccc21 103912 GZILTSRYGZBDPB-UHFFFAOYSA-N 294.354 3.686 0 50 CHAA CN1CCC(N(C)Cc2c(Cl)cccc2Cl)CC1 214529 WOXUBPXCLIAHSL-UHFFFAOYSA-N 287.234 3.519 0 50 CHAA CC[C@H](C(=O)Nc1cccc(C(=O)O)c1C)c1ccccc1 1074860 BNRCHWPFXNDZQS-AWEZNQCLSA-N 297.354 3.826 0 50 CHAA C[C@@H](CCCC(C)(C)O)N[C@@H](C)CCc1ccccc1 2499329 UXDWWQJZZSFTDA-HOTGVXAUSA-N 277.452 3.927 0 50 CHAA CCCCCOc1ccc(Br)cc1C=O 2558314 QMRFMGRLOVYTAK-UHFFFAOYSA-N 271.154 3.831 0 50 CHAA Clc1cccc(CNCc2ccco2)c1Cl 4700494 FBEQKFVSCUFOJC-UHFFFAOYSA-N 256.132 3.876 0 50 CHAA COc1ccccc1CNCc1cccc(Cl)c1 4700525 FNMJEHAPYJKVDI-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA CSc1ccc2c(C)cc(NCCc3c[nH]cn3)nc2c1 55053848 JXRKWOOJNVJCAN-UHFFFAOYSA-N 298.415 3.643 0 50 CHAA CC(C)(C)OC(=O)Nc1cc(Br)cs1 66055047 QNGTVGAIEOIQBR-UHFFFAOYSA-N 278.171 3.858 0 50 CHAA COc1ccc(C(=O)Nc2cccc(C)c2C)cc1C 9140027 AINXJVGWNBYSAP-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA COc1ccc(Oc2ccccc2/C=C/C(=O)O)cc1 167654 RUKABNVTKNTHTM-IZZDOVSWSA-N 270.284 3.585 0 50 CHAA Cc1cc(C)c2c(c1)N(C(=O)Cc1ccc(O)cc1)CCC2 152835836 CTMSZEHESXPDSQ-UHFFFAOYSA-N 295.382 3.531 0 50 CHAA CSCCCN1CCCC[C@@H]1CCc1cccc(O)c1 215731540 FNXFNECDOPDCPB-MRXNPFEDSA-N 293.476 3.932 0 50 CHAA C[C@@H]1[C@@H](NC(=O)c2ccc(F)cc2F)CCC[C@H]1C 239331284 KKOHVEHWRFJRGR-BFVZDQMLSA-N 267.319 3.519 0 50 CHAA CCC[C@H]1CCCN1C(=O)Nc1cc(C)nn1C(C)C 96140913 FXINXSQTAZHWCR-ZDUSSCGKSA-N 278.400 3.569 0 50 CHAA Cc1noc(C(C)C)c1C(=O)N1CC2(CCC2)[C@@H]1C(C)C 334217452 SHCHAVJZAXGSDW-HNNXBMFYSA-N 290.407 3.757 0 50 CHAA CCN(Cc1cc(C(C)C)c(OC)cc1C)[C@H](C)CCO 952860050 AYMKMRZGYRYTAY-OAHLLOKOSA-N 293.451 3.720 0 50 CHAA Cc1ncoc1-c1nnc(C23CC4CC(CC(C4)C2)C3)o1 1341259904 GIPPSQOUHMHSLC-UHFFFAOYSA-N 285.347 3.501 0 50 CHAA COc1ccccc1CCNCc1ccccc1Cl 19787279 HCGQPPVETQLWBN-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(C)s1 170619008 CGFJANWNDOMGRY-GFCCVEGCSA-N 290.413 3.816 0 50 CHAA COc1ccc(NC(=O)c2ccc(C)c(C)c2)c(OC)c1 432111 LZJQFCNYVYXKOL-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1nn2c(O)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 13625025 PCFYFJNSZIINEO-UHFFFAOYSA-N 299.349 3.847 0 50 CHAA COc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1C 13945982 SVDWQCUNQVQYOR-OAHLLOKOSA-N 297.398 3.755 0 50 CHAA CC1=C[C@](O)([C@]2(O)C=C(C)CC(C)(C)C2)CC(C)(C)C1 17325534 CBBUQJJELRASKJ-HDICACEKSA-N 278.436 3.981 0 50 CHAA C[C@@H]1CCC[C@H](N2CCN(Cc3ccccc3F)CC2)C1 19842431 YQJPGSDHPPYAJK-WBVHZDCISA-N 290.426 3.522 0 50 CHAA CC1(C)CC[C@@H](N2CCC(OCc3cccnc3)CC2)C1 1857672784 HYBRGFYQVJVCPK-MRXNPFEDSA-N 288.435 3.641 0 50 CHAA O=C(Nc1cc(Cl)ccc1F)c1ccsc1 8941941 QAVHKDYQUORYNM-UHFFFAOYSA-N 255.701 3.793 0 50 CHAA Cc1cccc(-c2ccc3c(c2)CN(C)C3=O)c1C 1239716635 WSZXGSIDTGUSDB-UHFFFAOYSA-N 251.329 3.556 0 50 CHAA Cc1occc1CNCc1ccc2c(c1)CCCC2 644378143 UXJVQDZEHIKDCL-UHFFFAOYSA-N 255.361 3.757 0 50 CHAA O[C@@H](Cn1ccnc1)c1cccc(/C=C/c2ccccc2)c1 2325879756 GQFZVOKQZPJFDL-YXBWYFRISA-N 290.366 3.787 0 50 CHAA COc1ccccc1NC(=O)c1ccc(C)c(C)c1 362069 USTLEHBOUYUUGT-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA Cc1c(Br)cc(C(=O)NC(C)C)c(C)c1C 453202 SSIBYKVFMBFUOV-UHFFFAOYSA-N 284.197 3.513 0 50 CHAA O=C(/C=C/c1ccco1)Nc1ccc(Br)cc1 460254 NLUWNPYJZRNBLK-BQYQJAHWSA-N 292.132 3.694 0 50 CHAA NCc1c(-c2ccc(F)cc2)nc2sc3ccccc3n12 2508655 YUZWHSWIIKPNLP-UHFFFAOYSA-N 297.358 3.814 0 50 CHAA CC(=O)Oc1cccc(-c2nc(-c3ccc(C)cc3)no2)c1 4870193 UHLJFCAUKWHOGY-UHFFFAOYSA-N 294.310 3.637 0 50 CHAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccncc1 12380947 WPSXICMKUXVWIU-SNVBAGLBSA-N 292.791 3.854 0 50 CHAA Cc1ccc(CS(=O)(=O)Nc2ccccc2Cl)cc1 16579427 YIXUATRWRCXAFL-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2ccno2)C1 91586337 BONKQVHAVGESGL-MRXNPFEDSA-N 276.380 3.550 0 50 CHAA O=C(c1ccncc1)N(CC1CCCCC1)c1ccccn1 157598826 NXZLTVXKCXZANV-UHFFFAOYSA-N 295.386 3.704 0 50 CHAA CC[C@@H](OC1CCCC1)C(=O)N1CCCC[C@@H]1C(C)C 170629846 IFPQCPJEUWCPTR-HZPDHXFCSA-N 281.440 3.761 0 50 CHAA O=C(Nc1ccc(Cl)nc1)N1CCC[C@H]2CCC[C@H]21 173242410 RCJWOCIVPXHRCD-ZYHUDNBSSA-N 279.771 3.531 0 50 CHAA Cc1cccc(NC(=O)N2CCc3cc(C)ccc3C2)c1 241132982 JNUOXZJSHXQIRS-UHFFFAOYSA-N 280.371 3.894 0 50 CHAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 253497554 FMGSKLZLMKYGDP-CWTKERLFSA-N 288.431 3.879 0 50 CHAA world COc1ccccc1[C@H](C)Nc1nccc(C(F)(F)F)n1 298147602 DFPDKCLCRKEGAE-VIFPVBQESA-N 297.280 3.677 0 50 CHAA Fc1ccc(F)c(Oc2nnc(-c3ccccn3)s2)c1 360910452 SVTGMMTTWIUWDS-UHFFFAOYSA-N 291.282 3.671 0 50 CHAA COC[C@H](C)C1CCN(Cc2cccc3cnccc23)CC1 670457175 XDCGQKSJNMHCML-HNNXBMFYSA-N 298.430 3.729 0 50 CHAA COCCOCc1cccc(-c2ncccc2Cl)c1 685939992 YIIDYCRGOYWGSF-UHFFFAOYSA-N 277.751 3.565 0 50 CHAA CC[C@@H]1C=CCN1Cc1ccc(OCc2ccccn2)cc1 952966564 VMUKYBTYCACJTE-GOSISDBHSA-N 294.398 3.811 0 50 CHAA CCn1c(C)cc2cc(NC(=O)c3cc[nH]c3C)ccc21 952980962 LOFFBWUFPAMNRN-UHFFFAOYSA-N 281.359 3.858 0 50 CHAA C=CC(=O)NC(CC)(CC)c1ccc(Cl)cc1 1335316303 AUBWEIVPWNJKNC-UHFFFAOYSA-N 251.757 3.658 0 50 CHAA CCc1cnc(C)nc1NCc1c(F)ccc(C)c1F 1529100433 SFIMUJRSLDEMEW-UHFFFAOYSA-N 277.318 3.546 0 50 CHAA CC(C)c1nnc(-c2cc(Cl)c(O)cc2F)s1 1772804105 GIHNTBQNSUJBRP-UHFFFAOYSA-N 272.732 3.827 0 50 CHAA O=C(Nc1cccc(Br)c1)C1CCCCC1 383579 CRWRDUYMNRPRFM-UHFFFAOYSA-N 282.181 3.968 0 50 CHAA CCN(CC)c1ccc(NC(=O)C2CCCC2)cc1 384129 HFWGJLBLBGDGEN-UHFFFAOYSA-N 260.381 3.662 0 50 CHAA CC[C@H](C)N(C(=O)c1ccc(OC)c(OC)c1)[C@@H](C)CC 473904 CQOPCHFONYGEOX-STQMWFEESA-N 293.407 3.743 0 50 CHAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cn2)C1(C)C 784038 GMNKPXQTZMAAPJ-DGCLKSJQSA-N 278.783 3.912 0 50 CHAA COc1ccc(C)cc1NC(=O)COc1ccc(C)cc1C 1220141 QOWCVXNFZJHADZ-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA CC(C)(C)[C@]1(O)[C@H]2CCCC[C@H]2C(=O)N1c1ccccc1 2164473 DZYIOWGUAGPDHB-RVKKMQEKSA-N 287.403 3.574 0 50 CHAA Cc1ccc(C)c2sc(NC(=O)c3ccco3)nc12 2723910 RDGIKAAIZCUCGR-UHFFFAOYSA-N 272.329 3.758 0 50 CHAA CCCCNC(=O)c1ccc(-c2ccccc2)cc1 3132176 WGSJUYGDRVTDJJ-UHFFFAOYSA-N 253.345 3.884 0 50 CHAA COCCCNCCCCOc1ccc(C(C)C)c(C)c1 4845237 JADYSKGYWOLVIP-UHFFFAOYSA-N 293.451 3.904 0 50 CHAA CCN(CC)CCCOc1cc(C)ccc1Cl 5024247 TYLXREQLHWSRBY-UHFFFAOYSA-N 255.789 3.759 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2ccccc2F)cc1C 6741481 QDASAOALSYZLCO-CYBMUJFWSA-N 271.335 3.934 0 50 CHAA C[C@@H](NC(=O)c1c[nH]c(-c2ccccc2)n1)c1ccccc1 20110048 UJXOHMNQRUIYPM-CYBMUJFWSA-N 291.354 3.568 0 50 CHAA CCOC(=O)c1ccc(NC(=O)C2CCC(C)CC2)cc1 49992043 YTOUCWISMKUJOY-UHFFFAOYSA-N 289.375 3.628 0 50 CHAA c1ccc2nc(CNc3ccc4cc[nH]c4n3)ccc2c1 72144789 YLOXPXFYMBOOCB-UHFFFAOYSA-N 274.327 3.723 0 50 CHAA CCCCN1CCc2[nH]cnc2[C@H]1c1cc(C)ccc1F 72164020 XDJGXNRSVHMQHW-QGZVFWFLSA-N 287.382 3.605 0 50 CHAA CO[C@@H](C)c1cccc(-c2cn[nH]c2-c2ccccn2)c1 96153583 LPZWGMTVZHMVJJ-LBPRGKRZSA-N 279.343 3.846 0 50 CHAA CN(Cc1ccsc1)C(=O)c1coc2ccccc12 113017182 IDOQUEHONWXDAF-UHFFFAOYSA-N 271.341 3.767 0 50 CHAA Cc1ccc(NC(=O)C2(c3ccccc3)CC2)c(C)c1O 177786462 RLDWKDWVPVRJQB-UHFFFAOYSA-N 281.355 3.679 0 50 CHAA Cc1nc(CC[C@@H]2COc3ccccc3O2)cc(C(C)C)n1 223281455 NQDYNTFUPWVSFJ-OAHLLOKOSA-N 298.386 3.681 0 50 CHAA Cc1[nH]nc2ncc(CN3CC[C@H](C)c4ccccc43)cc12 356986172 UCBFNFGDKHMURE-LBPRGKRZSA-N 292.386 3.780 0 50 CHAA Cc1ccc2ncccc2c1-c1ccc(N2CCCC2)nn1 426490785 ZSVBVJLFDMTECI-UHFFFAOYSA-N 290.370 3.600 0 50 CHAA Cc1nc2cc(-c3cccc(CN)c3)ccc2s1 1243937515 RKYASMPWYCAUAT-UHFFFAOYSA-N 254.358 3.730 0 50 CHAA CCCn1nc(C)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1C 1529186339 BYMREPRRIINRDR-JKSUJKDBSA-N 297.402 3.652 0 50 CHAA O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1 187350 JGPNTZICCWADOL-UHFFFAOYSA-N 286.762 3.930 0 50 CHAA Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)O)cc1 227483 FZTKIQAPFPFYGX-UHFFFAOYSA-N 289.356 3.624 0 50 CHAA O=C(Nc1cccc2ncccc12)C(Cl)(Cl)Cl 556488 UJBFGXZADOGCDH-UHFFFAOYSA-N 289.549 3.544 0 50 CHAA Fc1ccc(-c2cn3cc(Br)ccc3n2)cc1 938935 NKIQEILZYPFNFA-UHFFFAOYSA-N 291.123 3.903 0 50 CHAA Cc1cccc(OCCCCN2CCCCC2)c1C 2493426 OWMKGWJUYMDHNT-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA Nc1cc(-c2ccccc2Cl)nn1-c1ccccc1 2532545 VCUXKHQGXWZLMY-UHFFFAOYSA-N 269.735 3.775 0 50 CHAA CNCc1ccc(-c2ccc(Cl)cc2Cl)o1 4942921 WYFUKEPSGAJSHY-UHFFFAOYSA-N 256.132 3.973 0 50 CHAA CCC(C)(C)c1nnc(NC(=O)c2cccs2)s1 6702150 HBNIFCVBYRGNBL-UHFFFAOYSA-N 281.406 3.540 0 50 CHAA CCOc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 6726615 PTXFRAWQVHWIDF-UHFFFAOYSA-N 291.738 3.778 0 50 CHAA FC(F)(F)c1ccnc(N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)n1 247640658 HEGLBDWSXKEASE-WTPMCQDGSA-N 297.324 3.732 0 50 CHAA CN1[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1 54957092 UICNNPDZLGFJRO-ROUUACIJSA-N 265.356 3.764 0 50 CHAA CC(C)(C)CC(C)(C)NCc1ccc(C(=O)O)cc1 10475347 AHMXIRIDILZWOE-UHFFFAOYSA-N 263.381 3.689 0 50 CHAA Cc1cc(C(=O)N[C@H](C)CCc2ccccc2)cs1 1457146 VBUJCQRANWQYHF-GFCCVEGCSA-N 273.401 3.808 0 50 CHAA FC(F)Oc1ccc(-c2n[nH]c(=S)n2C2CC2)cc1 2788357 JDTMJJBLJGVXBF-UHFFFAOYSA-N 283.303 3.544 0 50 CHAA Cc1cccc([C@H](Cn2ccnc2-c2ccco2)N(C)C)c1 72479270 GPTXVQCOTNBIJB-INIZCTEOSA-N 295.386 3.754 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc2occc2c1 263524415 SOZUGJGOAJTHAP-IMJJTQAJSA-N 299.370 3.651 0 50 CHAA c1c(-c2nc([C@@H]3CCOC3)no2)sc2c1CCCCC2 96149971 AYFKYQRXHUIHAU-LLVKDONJSA-N 290.388 3.571 0 50 CHAA CC(C)n1nccc1-c1ccc(CN2CCCCC2)cn1 426589101 RGZTYZOKJUTVJJ-UHFFFAOYSA-N 284.407 3.512 0 50 CHAA c1coc(CCCN2CCC[C@@H]2c2nccs2)c1 244724148 MONSBNJJHNJFMY-CYBMUJFWSA-N 262.378 3.506 0 50 CHAA CCOC(=O)c1cc(OC(F)F)c(Cl)cc1Cl 263624697 SSTRKKQPOQEPDU-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA COC(=O)C[C@H](C)SCc1cnc(-c2ccccc2)o1 864096835 JPYYIMHNLYZVPT-NSHDSACASA-N 291.372 3.526 0 50 CHAA CCN(CC)CCCN(CC)Cc1ccc(Cl)cc1 1473127779 BLEXINWEJHFYRH-UHFFFAOYSA-N 282.859 3.894 0 50 CHAA CCCCC[C@@H](C)NC(=O)c1ccc(OCC)cc1 2080158 WVQIWFFRWUYLDT-CYBMUJFWSA-N 263.381 3.784 0 50 CHAA COCOc1ccccc1C(=O)c1ccc(Cl)cc1 19087678 SJTYYFAJJBUURN-UHFFFAOYSA-N 276.719 3.554 0 50 CHAA COc1cccc(-c2noc(-c3ccccc3C)n2)c1 4867316 KSUUPXWLVXGOSZ-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Nc1ncccc1C 6715697 FGUDPFWUKMSRSK-UHFFFAOYSA-N 291.738 3.696 0 50 CHAA CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O 157888 YEXOWHQZWLCHHD-UHFFFAOYSA-N 250.338 3.685 0 50 CHAA biogenic,in-vitro C[C@@H](c1ccccn1)N(C)Cc1ccc(Cl)s1 128496647 FQRBTHCTUXGGSD-JTQLQIEISA-N 266.797 3.990 0 50 CHAA OCCCCN[C@H]1CC[C@H]1c1ccc(Cl)c(Cl)c1 2325840864 UVVRQQWLHNJBEO-FZMZJTMJSA-N 288.218 3.602 0 50 CHAA CCOc1ccccc1NC(=O)COc1ccc(CC)cc1 317685 UZILTQGRWPNVRG-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA O=C(Nc1ccc(Br)cc1)c1cccc(F)c1 362098 DOYJIIIXKFSCOF-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA CCC(=O)Oc1cccc(OC(=O)Nc2ccccc2C)c1 401539 UJNLEAJUJDXZDZ-UHFFFAOYSA-N 299.326 3.921 0 50 CHAA COc1cccc(NC(=O)c2cccc(OC)c2Cl)c1 4542857 ULWVMNCQILGFOI-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2cccs2)c(C)c1 6731102 JQVFCESQHYSVMI-LBPRGKRZSA-N 259.374 3.856 0 50 CHAA CC1(C)OC(=O)[C@H](c2ccc(OCc3ccccc3)cc2)O1 25758291 FZGVYIJYPVMENR-INIZCTEOSA-N 298.338 3.616 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 34886826 FMGSKLZLMKYGDP-BBNZPBLFSA-N 288.431 3.879 0 50 CHAA endogenous,world Nc1c(Br)ccc(Cl)c1OC(F)(F)F 263624491 QZULXRJKKVJLMM-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA Cc1ncsc1CN1Cc2ccccc2OC(C)(C)C1 585084655 FPICVYLHKOOEGK-UHFFFAOYSA-N 288.416 3.625 0 50 CHAA CSc1ccccc1C(=O)N[C@@H](C)c1ccccc1 614766 XFOOCJZLOKVLJE-LBPRGKRZSA-N 271.385 3.900 0 50 CHAA O=C(NC1CCCCC1)c1ccccc1C(F)(F)F 449952 LGBRZXOTRXSRAJ-UHFFFAOYSA-N 271.282 3.768 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1 373147 HHNBSZFQIIWTAP-LLVKDONJSA-N 275.735 3.746 0 50 CHAA O=Cc1ccc(Br)cc1OCc1ccccc1 34626393 MTCCBXXJEDZGIW-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro C[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1 450290 OPXDBXCYQLUPKR-BCPZQOPPSA-N 263.768 3.612 0 50 CHAA CN(Cc1ccccc1)c1nc(Cl)nc2ccccc12 11756129 WTNSTFOVMGVWMS-UHFFFAOYSA-N 283.762 3.920 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)c2ccccc2)cc1C 13328766 SPDWJRCWZGWTIF-CQSZACIVSA-N 253.345 3.794 0 50 CHAA O=C(Nc1nnc(CC2CCCC2)s1)c1cccs1 16605375 FTHLPCSRPWNGHS-UHFFFAOYSA-N 293.417 3.585 0 50 CHAA COC(=O)c1cc(Cl)c(Br)cc1Cl 162713784 YUAUHLOLRKPKLL-UHFFFAOYSA-N 283.936 3.543 0 50 CHAA CC(C)c1ccc(NC(=O)NCc2ccccn2)cc1 6715654 AKAQZVNOPLUFBR-UHFFFAOYSA-N 269.348 3.527 0 50 CHAA CC(C)Oc1ccc(C(=O)N(C)C2CCCCC2)cc1 6744983 JEICJWRJUKKFTH-UHFFFAOYSA-N 275.392 3.879 0 50 CHAA c1ccc(-n2nccc2-c2nccn2C2(C3CC3)CC2)cc1 1857671295 SJASZNPITANQLM-UHFFFAOYSA-N 290.370 3.635 0 50 CHAA Cc1cc(Br)c2cc(Cl)ccc2n1 32099867 BCPLJTKDWGUNKP-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro COc1ccccc1CCNC1CCCCCCC1 4989367 IATCHYYDMKKJOO-UHFFFAOYSA-N 261.409 3.940 0 50 CHAA CN(Cc1ccco1)Cc1cc(-c2ccccc2)no1 54114613 NYLZXHDAEAXDIM-UHFFFAOYSA-N 268.316 3.567 0 50 CHAA C[C@H](F)C(=O)c1ncccc1SCc1ccccc1 205916845 ZHPIOHRKNGHQBP-NSHDSACASA-N 275.348 3.915 0 50 CHAA OCc1cc(-c2cccc3c2OCC3)c2ccccc2c1 2325817393 OOCTULAYNRPSSG-UHFFFAOYSA-N 276.335 3.934 0 50 CHAA CC(C)Cc1ccc([C@@H](C)C(=O)NC(C)(C)C)cc1 185532 IGKKVISEKRGBLP-CYBMUJFWSA-N 261.409 3.903 0 50 CHAA CC(C)c1ccc(OCC(=O)N2CCc3ccccc32)cc1 302654 BZBLONMLTLHAQN-UHFFFAOYSA-N 295.382 3.778 0 50 CHAA C[C@@H](NC(=O)C1CCCC1)c1ccc(Cl)cc1 307266 XSIDFPOKGXPQOS-SNVBAGLBSA-N 251.757 3.707 0 50 CHAA O=C(COc1ccccc1)Nc1cccc2c(O)cccc12 388989 JBWXYWZAJRLRDL-UHFFFAOYSA-N 293.322 3.563 0 50 CHAA CCCc1nc2ccccc2c(=O)n1-c1ccccc1Cl 406368 AJZGITIKLUSJTM-UHFFFAOYSA-N 298.773 3.992 0 50 CHAA COc1ccccc1O[C@H](C)C(=O)Nc1cc(C)ccc1C 458854 ASDQAXSZWDSRLE-CQSZACIVSA-N 299.370 3.718 0 50 CHAA CCc1ccc(OCC(=O)Nc2cc(C)ccc2OC)cc1 858626 ANBLNJRCQVZNPR-UHFFFAOYSA-N 299.370 3.584 0 50 CHAA CCCSc1nnc(NC(=O)Nc2ccccc2)s1 2347353 PWTNCEOQVFAWLB-UHFFFAOYSA-N 294.405 3.684 0 50 CHAA CC(C)Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1 2465768 PBZNVOPQXYXTPC-UHFFFAOYSA-N 296.729 3.918 0 50 CHAA CC[C@@H](C)c1ccc(OC)c(-c2csc(N)n2)c1 2533980 ZPBGGIKBTMCUDF-SECBINFHSA-N 262.378 3.914 0 50 CHAA in-vitro Cc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1 2708047 ZVSYOKNJJJKHMD-UHFFFAOYSA-N 257.333 3.776 0 50 CHAA COc1ccccc1OCCCCCN1CCCCC1 3106136 AAWCQMWNQDMIII-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA CCOC(=O)c1cnc2c(F)cc(Cl)cc2c1Cl 3118800 NAHGFLKIZVBJAO-UHFFFAOYSA-N 288.105 3.857 0 50 CHAA O=C1S/C(=C/c2ccco2)C(=O)N1c1ccccc1 4509718 IJQZJOIIFFCFFF-FMIVXFBMSA-N 271.297 3.521 0 50 CHAA C[C@@H]1CCCN(CCOc2ccc(Br)cc2)C1 4845461 PKWKAMXYVZMMRJ-GFCCVEGCSA-N 298.224 3.560 0 50 CHAA Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)c(C)c1 8683552 XNGQZWJRKDZMEC-UHFFFAOYSA-N 281.384 3.967 0 50 CHAA CCN(CC)Cc1c(C)nc2cc(C)cc(C)c2c1O 8717403 MOLBMYOSEHTBNN-UHFFFAOYSA-N 272.392 3.707 0 50 CHAA C[C@@H]1C[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 13328148 MYNVDRYMKUQGCF-DNVCBOLYSA-N 293.410 3.981 0 50 CHAA O=C(O)c1cccc(OCc2ccc(F)cc2Cl)c1 13418878 YDNBYDYFLWJGTC-UHFFFAOYSA-N 280.682 3.756 0 50 CHAA Fc1ccc(Nc2cccc3nccnc23)c(F)c1 16156205 HYPVOVCFKFLPOD-UHFFFAOYSA-N 257.243 3.652 0 50 CHAA COc1ccccc1[C@H](C)NC(=O)Nc1ccccc1 18174242 JMHMXFROCFCSAA-LBPRGKRZSA-N 270.332 3.578 0 50 CHAA Fc1ccc(CCNCc2c[nH]c3ccccc23)cc1 19921037 MUQYSPOLJOXTBC-UHFFFAOYSA-N 268.335 3.639 0 50 CHAA Cc1ccc(-c2cc(Cl)ccc2Cl)c(N)n1 32523712 WRKMQLBZESNJNP-UHFFFAOYSA-N 253.132 3.946 0 50 CHAA O=Cc1cccc(-c2ccc(Cl)c(C(=O)O)c2)c1 65349729 IADQEJMDRPXFOK-UHFFFAOYSA-N 260.676 3.518 0 50 CHAA in-vitro Cc1csc(N2CC[C@@H](c3ccc(F)cc3)C2)n1 77407183 SBSWXSXKMXMJKB-GFCCVEGCSA-N 262.353 3.585 0 50 CHAA CNC[C@@H](CCCOc1ccccc1)c1ccccc1 88097394 VLJKISGYZDJDKG-QGZVFWFLSA-N 269.388 3.849 0 50 CHAA Fc1cccc(CNc2cncc(Br)c2)c1 140420741 NISSHTGIDLJFEM-UHFFFAOYSA-N 281.128 3.595 0 50 CHAA CCCc1nc(CN[C@H](C)c2ccc(F)cc2Cl)no1 183781589 YDZSAYFMAGRDHF-SECBINFHSA-N 297.761 3.665 0 50 CHAA COc1ccc(CN(C)CCC[C@@H]2CCCO2)cc1Cl 215038369 VEORVMSFDAIBIL-CQSZACIVSA-N 297.826 3.740 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c(C)c1 246519428 IMALZTHZQXUOBR-RHMLRGBNSA-N 255.361 3.534 0 50 CHAA CC(C)[C@H]1CCCCCN1C(=O)c1coc(CC2CC2)n1 252479390 BEAXYPLFKOTYFL-OAHLLOKOSA-N 290.407 3.668 0 50 CHAA CCCCS[C@H](C)C(=O)N1C[C@@H](C)CCC[C@H]1C 252517103 ZPRQYCJUFYXYGB-BFHYXJOUSA-N 271.470 3.945 0 50 CHAA CCCOc1cc(F)c(Br)cc1F 261494132 QQRGTDRPKQPQQP-UHFFFAOYSA-N 251.070 3.516 0 50 CHAA CSCCCOc1c(C)cc(Cl)cc1C(C)=O 408518774 ZBXYOCGHWQOFRR-UHFFFAOYSA-N 272.797 3.983 0 50 CHAA Cc1cccc(CN(C)C(=O)c2cccc3c2ccn3C)c1 588842581 VUKNQLOPVBVZCN-UHFFFAOYSA-N 292.382 3.759 0 50 CHAA CCC[C@H](Nc1ncc(C)c(N(C)C)n1)c1cccs1 1704354019 RDAQLICNNGUHDX-LBPRGKRZSA-N 290.436 3.866 0 50 CHAA O=C(c1ccns1)N1CCCC[C@H]1c1ccc(F)cc1 1857687790 FIWWDHGADJNEBT-ZDUSSCGKSA-N 290.363 3.650 0 50 CHAA CC(C)c1ccc(-c2ccc([C@H](O)C(=O)O)cc2)cc1 1875354246 SAORGJUMCBHTRL-INIZCTEOSA-N 270.328 3.595 0 50 CHAA Cc1cc(C2CCN(C(=O)C[C@H]3CCC[C@H]3C)CC2)on1 2325818025 RQBQLPBQTNBRRX-IUODEOHRSA-N 290.407 3.515 0 50 CHAA O=C(NCCc1ccc(Cl)cc1)Nc1ccc(F)cc1 137546 BAFDJLMJBCZGJA-UHFFFAOYSA-N 292.741 3.843 0 50 CHAA O=C1CCCc2c1[nH]c1ccc(C(F)(F)F)cc21 203875 HGKQBLACUGAMBK-UHFFFAOYSA-N 253.223 3.706 0 50 CHAA O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1O 237963 ASUQFVCHQFKKFN-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1 287733 XDMHUZMMHBTTST-ZDUSSCGKSA-N 278.355 3.529 0 50 CHAA biogenic COc1cccc(C(=O)Nc2ccccc2C2CC2)c1 312478 YPOHIKWVDVZYGK-UHFFFAOYSA-N 267.328 3.825 0 50 CHAA CCOC(=O)c1ccccc1NC(=O)CCC1CCCC1 362197 FXCBCRMQGMLWOI-UHFFFAOYSA-N 289.375 3.772 0 50 CHAA Cc1ccc(C)c(NC(=O)COc2c(C)cccc2C)c1 362750 UTAXORGUEKTBGS-UHFFFAOYSA-N 283.371 3.938 0 50 CHAA O=C(CSCc1ccccc1)Nc1ccc(F)cc1 402142 RYRKXGCXDIIBDH-UHFFFAOYSA-N 275.348 3.698 0 50 CHAA Nc1nc(-c2cc(F)c(Cl)cc2Cl)cs1 4245291 XYLSGDNNXDLNED-UHFFFAOYSA-N 263.124 3.838 0 50 CHAA C[C@H]1CCCCN1CCCc1ccc(N(C)C)cc1 20118169 JLWKHBTUZZWYKK-HNNXBMFYSA-N 260.425 3.560 0 50 CHAA OC(Cc1ccncc1)(c1ccccc1)c1ccccc1 13281599 APMOETXMGRRPIQ-UHFFFAOYSA-N 275.351 3.560 0 50 CHAA O=C(NC[C@@H](c1ccccc1)C1CCCC1)c1cccnc1 67714616 MFFAGAHZYLSETD-SFHVURJKSA-N 294.398 3.785 0 50 CHAA COc1ccc2c(c1)[C@@H](O)CC1(CCCCCC1)O2 32917430 DKEQHIFEPRBBMT-AWEZNQCLSA-N 262.349 3.604 0 50 CHAA Cc1ccc2oc(N3CCCC[C@@H]3c3cc[nH]n3)nc2c1 329723379 CTFYVQMNUFYSTB-CQSZACIVSA-N 282.347 3.591 0 50 CHAA O=C(O)C[C@H](c1ccccc1)c1ccccc1Cl 34928853 UXRBWQKJQGCCJE-CYBMUJFWSA-N 260.720 3.947 0 50 CHAA COC[C@@H]1CCN(Cc2oc3ccc(C)cc3c2C)C1 215695716 RKCOGEIVCAASDP-CQSZACIVSA-N 273.376 3.518 0 50 CHAA Cc1cc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)ccn1 71754062 RGFZPNJHOIQTKC-GOSISDBHSA-N 296.414 3.837 0 50 CHAA COc1cc(C)ccc1OC[C@@H]1CCCN2CCCC[C@H]12 72138920 WXFBCVPJGDIEIW-JKSUJKDBSA-N 289.419 3.647 0 50 CHAA Clc1cc(Br)c2ncnc(Cl)c2c1 133891438 PVXZUNALQFSFNC-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA CN[C@@H](C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1 261361093 HWRBGLOICMEQJI-QGZVFWFLSA-N 282.387 3.709 0 50 CHAA COc1cccc(Cl)c1-c1csc(C=O)c1 725375614 JNQVPHVRJQSGEN-UHFFFAOYSA-N 252.722 3.890 0 50 CHAA CCc1ccc(-c2cc(C(=O)Nc3ccccc3)n[nH]2)cc1 1875278244 LBKMHOCYSCQGFG-UHFFFAOYSA-N 291.354 3.891 0 50 CHAA Cc1ccc2c(CCNC(=O)[C@H]3CC3(C)C)c(C)[nH]c2c1C 952975227 SIWMXQPJHKQMON-MRXNPFEDSA-N 298.430 3.798 0 50 CHAA Cc1cccc2ncnc(Oc3cncc(Cl)c3)c12 301559767 UBHMPSLUMICVBO-UHFFFAOYSA-N 271.707 3.779 0 50 CHAA C[C@@H](NCc1ccco1)c1cc(Br)cs1 193940512 MURWITCJFUBMHB-MRVPVSSYSA-N 286.194 3.954 0 50 CHAA Cc1ccc(CNCCN2CCC[C@H](c3ccccc3)C2)o1 1506420104 UQUAXWOXANSCPP-SFHVURJKSA-N 298.430 3.557 0 50 CHAA Cc1nc(-c2nccn2[C@@H](C)C2=CCCCC2)cn1C 1857728325 WXZMAEUCBOKBLC-LBPRGKRZSA-N 270.380 3.653 0 50 CHAA C/C=C/c1ccccc1OCc1ccc(C(=O)O)o1 216948 UYAGNUNAKUVMAC-GORDUTHDSA-N 258.273 3.590 0 50 CHAA Fc1cc(Br)cc(F)c1C(F)(F)F 2382328 QPJKIRNIIXIPIE-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro CCc1ccc([C@H](C)NC(=O)c2cc(C)oc2C)cc1 474444 FRCYIIOGCNMFDL-LBPRGKRZSA-N 271.360 3.950 0 50 CHAA CCCOc1ccc(NC(=O)Cc2cccc(F)c2)cc1 12137883 WNZBAPRKWGKLTI-UHFFFAOYSA-N 287.334 3.796 0 50 CHAA CNCc1cccc(OCc2ccccc2Cl)c1 5910036 SYAQWOWAKYPVKE-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA CC(C)NC(=O)Cc1coc2ccc(C(C)(C)C)cc12 12382590 ZFHUAGYVUNQLJB-UHFFFAOYSA-N 273.376 3.797 0 50 CHAA COCCNCCOc1c(C(C)C)cccc1C(C)C 2930849 ZYVHSNCOJNDKJQ-UHFFFAOYSA-N 279.424 3.548 0 50 CHAA COc1cc(SC)ccc1C(=O)Nc1ccccc1F 38998 WMKQQUIQXYHSCY-UHFFFAOYSA-N 291.347 3.809 0 50 CHAA c1ccc(CNc2ccc(-c3ccccc3)nn2)cc1 87761 FDMOCXYMRCQLFO-UHFFFAOYSA-N 261.328 3.756 0 50 CHAA COc1ccc(CC(=O)Nc2ccc(C)c(C)c2)cc1OC 121705 URMQDSUSFFRLGE-UHFFFAOYSA-N 299.370 3.502 0 50 CHAA biogenic O=C(c1cccs1)N1CCC[C@H](c2ccccc2)C1 177793 UYDXHDOMLSUUEF-AWEZNQCLSA-N 271.385 3.768 0 50 CHAA CCCN1CCC(NC2CCCCCCC2)CC1 221477 TYBAGOLEVWFWDW-UHFFFAOYSA-N 252.446 3.563 0 50 CHAA O=C(c1ccccc1)c1coc2ccc(Cl)cc2c1=O 265015 XBNFKVYYLHWHFF-UHFFFAOYSA-N 284.698 3.677 0 50 CHAA O=C(Nc1ccccc1OC(F)(F)F)c1ccccc1F 457435 QHTLODOLURIKQP-UHFFFAOYSA-N 299.223 3.977 0 50 CHAA Nc1nc(-c2cc(Cl)sc2Cl)cs1 567900 ZQLZXFNAKNVLPB-UHFFFAOYSA-N 251.163 3.761 0 50 CHAA CCCCCC[C@@H](C)S(=O)(=O)Nc1ccccc1 4795093 UGJWWQHVOMYGDA-CYBMUJFWSA-N 269.410 3.787 0 50 CHAA Cc1cccc(NC(=S)NCc2cccs2)c1C 8666638 XVFUNRWIAWXCIJ-UHFFFAOYSA-N 276.430 3.852 0 50 CHAA c1ccc(N2C34[C@H]5CC[C@@H](C5)C23[C@H]2CC[C@H]4C2)cc1 101003376 QPYBRXVRASWGTM-LWAPCKGRSA-N 251.373 3.844 0 50 CHAA C[C@@H]1CCN(C(=O)c2cc(C3CCCCC3)n[nH]2)[C@H](C)C1 135516551 CBYYYZOIUYMOEY-CHWSQXEVSA-N 289.423 3.718 0 50 CHAA C[C@@H](O)c1ccc(-c2ccc(-c3ccn[nH]3)cc2)cc1 65409627 KBMAWAHBSKNYGS-GFCCVEGCSA-N 264.328 3.797 0 50 CHAA CCOc1cccc(CNC)c1OCc1ccc(C)cc1 6743163 IIKAZLMBWWWSDT-UHFFFAOYSA-N 285.387 3.692 0 50 CHAA O=C([C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21)N1CCC[C@@H]1c1cccs1 241837567 SLECUNGBSGSPOX-QXTAMJNMSA-N 287.428 3.704 0 50 CHAA Cc1ccc(Cc2noc([C@H](C)CC(C)C)n2)cn1 289211881 VYTIAMQKJMVVHO-LLVKDONJSA-N 259.353 3.513 0 50 CHAA CO[C@H](C)c1cccc(-c2ccc(C(=O)N(C)C)s2)c1 426410429 FRDYNAQKGSSOLH-LLVKDONJSA-N 289.400 3.824 0 50 CHAA Nc1c(OC(F)(F)F)ccc(Br)c1Cl 263624270 OWDSZHXKDQAOMA-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA C/C=C/C(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 820389902 OQHUPXPXQVVULM-IJJSQOHJSA-N 275.367 3.573 0 50 CHAA CCCC[C@@H]1C=CCN1C(=O)c1cc2cc(OC)ccc2[nH]1 952990768 WXYRFSOWNHLTSG-CQSZACIVSA-N 298.386 3.747 0 50 CHAA COc1ccc2ccccc2c1CCNC(=O)[C@@H]1CC1(C)C 952985955 UPSANHHHQRTCTK-INIZCTEOSA-N 297.398 3.553 0 50 CHAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(C)cc2C)cc1 119571 FFRRVSXREZDXES-CQSZACIVSA-N 299.370 3.718 0 50 CHAA Cc1ccc(O)c(NC(=O)c2ccccc2Cl)c1 383778 ADBWOSPOVTYQRT-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA COc1cccc2c(C)cc(NC3CCCC3)nc12 758868 YYZSMARFVNEQLC-UHFFFAOYSA-N 256.349 3.906 0 50 CHAA CC(C)c1cc(CN2CCC[C@H]2c2nccs2)on1 20538803 GJAWEGDPRZXUDZ-ZDUSSCGKSA-N 277.393 3.592 0 50 CHAA CCc1ccc([C@H](C)NC(=O)Cc2ccc(OC)cc2)cc1 13327780 WVUHZYGFAYCBHP-AWEZNQCLSA-N 297.398 3.678 0 50 CHAA C=C1c2ccccc2NC(=O)N1c1ccc(OC)cc1 17028640 AUJZIWOBHBRHRV-UHFFFAOYSA-N 266.300 3.718 0 50 CHAA C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccncc1 5226766 MQMXWZOKOPETSP-VIFPVBQESA-N 295.169 3.879 0 50 CHAA O=C(NCCSCc1ccco1)c1ccc(Cl)cc1 2993159 CYPNVXBHMJXMTK-UHFFFAOYSA-N 295.791 3.596 0 50 CHAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1oc2ccccc2c1C 1857680134 HCLSKSSQEQKFIZ-KYNGSXCRSA-N 299.414 3.867 0 50 CHAA Cc1cc(-c2cccc(Cc3ccccc3)c2)cn(C)c1=O 2325821366 IYUNRIWFZMIXBR-UHFFFAOYSA-N 289.378 3.952 0 50 CHAA Fc1ccc(NC(=S)N2CCCc3ccccc32)cc1 46234 DEJVDFMUCXKBMD-UHFFFAOYSA-N 286.375 3.975 0 50 CHAA Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)n1 66860 UNTZDJSIWHDWON-UHFFFAOYSA-N 281.142 3.949 0 50 CHAA CCSC(C(=O)O)(c1ccccc1)c1ccccc1 155256 NGHYFCDORXGZOD-UHFFFAOYSA-N 272.369 3.768 0 50 CHAA CC(C)Oc1ccc(C(=O)Nc2ccccc2)cc1 320820 DDOCQUZGYYAYBF-UHFFFAOYSA-N 255.317 3.726 0 50 CHAA O=c1oc(-c2ccccc2F)nc2sc3c(c12)CCC3 348492 PJFGHBMGUIIHED-UHFFFAOYSA-N 287.315 3.544 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(Cl)c(N)c2)cc1 365507 VQYQXXDLGCIRFZ-UHFFFAOYSA-N 290.750 3.573 0 50 CHAA C[C@H](CC(=O)NCCc1ccccc1)c1ccccc1 405566 IIYARZINRQKJES-OAHLLOKOSA-N 267.372 3.539 0 50 CHAA COc1cccc(-c2nc3cc(Cl)ccc3c(=O)o2)c1 410285 XQNJALNSGLQCLF-UHFFFAOYSA-N 287.702 3.517 0 50 CHAA O=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1 446681 MUDNYRRFIRMCOC-RMKNXTFCSA-N 272.275 3.503 0 50 CHAA CCOc1ccc(NC(=O)/C=C/c2ccccc2OC)cc1 460342 OBIPJRAMAPMFMI-MDWZMJQESA-N 297.354 3.746 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1 461753 AOJXFYJOWQBGRS-ATGUSINASA-N 297.373 3.976 0 50 CHAA COC(=O)[C@]1(C)CC1(c1ccccc1)c1ccccc1 2472977 MUAUTHXBCNRXBU-KRWDZBQOSA-N 266.340 3.556 0 50 CHAA O=C(O)c1ccc(COc2cccc(Cl)c2)cc1 2576714 WZQPLLGVPRSMBD-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1C[C@@H]1C 2777204 PVMUYNYJZNOCDN-CMPLNLGQSA-N 261.365 3.587 0 50 CHAA CC[C@H](C)NCCCOc1ccc(C)cc1Cl 2823521 LSTXSRURRVUZHP-LBPRGKRZSA-N 255.789 3.805 0 50 CHAA CCC(=O)Nc1ccc(C(=O)Nc2ccc(CC)cc2)cc1 4740611 MHTJXPADNHFHHX-UHFFFAOYSA-N 296.370 3.850 0 50 CHAA c1ccc2c(c1)CCC[C@H]2NCc1ccc2c(c1)OCO2 4891867 UZGDMLFZPIJWMB-MRXNPFEDSA-N 281.355 3.583 0 50 CHAA COc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2 6948624 RHXVTLXKODZWSA-UHFFFAOYSA-N 282.343 3.828 0 50 CHAA O=C(Nc1cccc2ncccc12)C1CCCCC1 7757880 SQFUUIKCIGGATP-UHFFFAOYSA-N 254.333 3.754 0 50 CHAA O=C(O)c1cc(Cl)ccc1Oc1ccc(F)cc1 38342407 MTUBNWMHXHNBLO-UHFFFAOYSA-N 266.655 3.970 0 50 CHAA Cc1ccc(CN(C(=O)c2ccc[nH]2)C2CCCC2)s1 55133106 GMJJXXHRCBCGRB-UHFFFAOYSA-N 288.416 3.970 0 50 CHAA Brc1ccc(SC2CCCC2)nc1 60935512 OFFFQKOWBAZUFZ-UHFFFAOYSA-N 258.184 3.879 0 50 CHAA Cc1ccc2ncc(-c3ccc(CN(C)C)cn3)cc2c1 97572339 KIPGHOOEBKFNBV-UHFFFAOYSA-N 277.371 3.667 0 50 CHAA Clc1ccc(C2(NCc3cccnc3)CCC2)cc1 125971547 LZZHJVACNFSNCQ-UHFFFAOYSA-N 272.779 3.904 0 50 CHAA CC[C@H](C)CN(CC)Cc1ccc(OC)c(OC)c1 170659238 PYWLIISSNBPZAM-ZDUSSCGKSA-N 265.397 3.572 0 50 CHAA O=C(Nc1ccncc1)NC1(Cc2cccc(F)c2)CCC1 185813238 YNTZVECPEJMUQV-UHFFFAOYSA-N 299.349 3.508 0 50 CHAA COc1ccc(/C=C(\C)c2cnccn2)cc1Cl 187649859 TXBKWICTNKZANU-JXMROGBWSA-N 260.724 3.699 0 50 CHAA Cc1occc1[S@](=O)Cc1coc(-c2cccs2)n1 189611622 LAWZVCYBTPPWIR-LJQANCHMSA-N 293.369 3.612 0 50 CHAA Cc1nc2cc(F)ccc2cc1C(=O)N1CCC[C@@H](C)C1 198158907 NJTBFONKDWMKRV-LLVKDONJSA-N 286.350 3.554 0 50 CHAA CN(CC[C@H]1CCCCO1)Cc1ccc(F)c(Cl)c1 215986401 WHWOMVRWIWUUEW-CYBMUJFWSA-N 285.790 3.870 0 50 CHAA CC(C)(C)OC(=O)n1ccc2cc(Br)ncc21 221677757 FNHHCNWSEUASDD-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro CC(C)CN1Cc2cc(Cl)ccc2O[C@H](C)C1 299769451 PNMZNSUSEMVWLK-LLVKDONJSA-N 253.773 3.579 0 50 CHAA C[C@H](NC(=O)NC1CCC1)c1ccccc1C(F)(F)F 337510490 LMJHXDAPHWTJPH-VIFPVBQESA-N 286.297 3.618 0 50 CHAA CC(C)c1[nH]ccc1C(=O)N1CCC[C@H](c2ccccn2)C1 615261257 XDDNLQRISQIUTL-AWEZNQCLSA-N 297.402 3.553 0 50 CHAA COc1cc(C(C)(C)C)ccc1I 675051849 HBKFBRMBPGIUSF-UHFFFAOYSA-N 290.144 3.597 0 50 CHAA Brc1nc2c(n1Cc1ccccc1)CCCC2 1384882146 NGVYCIWRBOTRIZ-UHFFFAOYSA-N 291.192 3.573 0 50 CHAA Cc1ccccc1C1(CC(=O)O)CCC(F)(F)CC1 1772718279 LWQASTPZCKQWGX-UHFFFAOYSA-N 268.303 3.917 0 50 CHAA Cc1nccc(-c2ccccc2)c1C(=O)N1C[C@H]2C[C@]2(C)C1 1772819458 UNMJBOLBOYOENI-DNVCBOLYSA-N 292.382 3.539 0 50 CHAA CC(C)c1cc(NC(=O)CCCc2cccs2)n(C)n1 1940197814 TUTRYTUFHAGLRI-UHFFFAOYSA-N 291.420 3.566 0 50 CHAA CCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC 350033 BFYHOQGOVSWQLP-UHFFFAOYSA-N 295.795 3.761 0 50 CHAA Cc1cccc(NC(=O)NCc2ccccc2)c1C 396631 CPSPSZGUORLMGJ-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA Cc1cccc(OCCCC(=O)NCc2ccccc2)c1C 1786392 HNDPLHLEMYZOEG-UHFFFAOYSA-N 297.398 3.779 0 50 CHAA CCCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 2868267 NQHRLNOBXNMERE-CQSZACIVSA-N 299.370 3.881 0 50 CHAA COCCCNCCCCSc1ccc(Cl)cc1 3460901 AZGMNIZEDJYOTG-UHFFFAOYSA-N 287.856 3.838 0 50 CHAA O=C(O)[C@H](Sc1nncc2ccccc12)c1ccccc1 4070281 NBDVCFGPFZHFGK-CQSZACIVSA-N 296.351 3.548 0 50 CHAA Cc1ccccc1CNC(=O)Cc1ccc(Cl)cc1 7974933 MRVIWMHAKGAARO-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA CC(=O)NC1(c2ccc(OCCCC(C)C)cc2)CC1 419129914 YYXLVORCJSSSBN-UHFFFAOYSA-N 275.392 3.627 0 50 CHAA Cc1ccnc(C[C@@H](C)N(C)C(=O)CC2=CCCCC2)c1 55413133 GVCKDWUYAIUVJO-OAHLLOKOSA-N 286.419 3.670 0 50 CHAA c1cc2c(-c3noc([C@H]4CC45CCCC5)n3)cc[nH]c-2n1 351156333 PBUIEXCNJSOHJC-GFCCVEGCSA-N 280.331 3.612 0 50 CHAA NC(=O)c1cccnc1-c1ccc(-c2ccccc2)s1 67654881 VMAYAQIDDLPSIV-UHFFFAOYSA-N 280.352 3.576 0 50 CHAA CN(CCc1ccccn1)Cc1ccccc1C(F)(F)F 23114872 XGIDELUODWAZGV-UHFFFAOYSA-N 294.320 3.775 0 50 CHAA OCc1ccc(-c2nccn2CCC2=CCCCC2)o1 67955370 ZDUKMHXOYFVAEX-UHFFFAOYSA-N 272.348 3.526 0 50 CHAA CC[C@H](C(=O)NCc1cnc(Cl)s1)c1ccccc1 253630171 UMSHVTQIPZIJFT-LBPRGKRZSA-N 294.807 3.607 0 50 CHAA O=c1oc(-c2cc3ccccc3o2)nc2ccccc12 6703813 RISFCBJFLVGLCK-UHFFFAOYSA-N 263.252 3.601 0 50 CHAA Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1C 72117514 YKEGDYBYCJUHGP-CQSZACIVSA-N 297.402 3.729 0 50 CHAA c1ccc(-c2nccn2[C@H]2CCc3ccccc3C2)nc1 72474828 RRQJQMJNDFNBDY-INIZCTEOSA-N 275.355 3.675 0 50 CHAA CCOC(=O)c1cc2cccc(OCc3ccccc3)c2[nH]1 47202638 IMKSDZLFVYKGLY-UHFFFAOYSA-N 295.338 3.924 0 50 CHAA CC(C)(C)C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 221032146 FXZCTBCVFGPHRI-VXGBXAGGSA-N 299.411 3.523 0 50 CHAA COc1ccc(-c2cccc([C@@H](C)O)n2)c2ccc(C)nc12 96138925 VRIVCDCTNVTJEV-GFCCVEGCSA-N 294.354 3.667 0 50 CHAA N#Cc1c(Cl)ccc(Br)c1Cl 146577758 OZVRMRBTVDVNNQ-UHFFFAOYSA-N 250.910 3.628 0 50 CHAA Clc1nnc2ccc(Br)cc2c1Cl 575438480 CZTGSVQKAZFWAV-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA c1ccc(Nc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)cc1 1875381156 LZWBCQYGRFHEGZ-GHTZIAJQSA-N 294.398 3.903 0 50 CHAA CCN(CC)CCOc1cc(Cl)ccc1Cl 5024007 KFFYLYJVVNDKJT-UHFFFAOYSA-N 262.180 3.714 0 50 CHAA CCCc1cccc(CNc2ccc3c(c2)OCC(=O)N3)c1 187146288 VNFKNMNZUXCEOD-UHFFFAOYSA-N 296.370 3.582 0 50 CHAA Ic1ccc(-c2ccccc2)cc1 980089 NXYICUMSYKIABQ-UHFFFAOYSA-N 280.108 3.958 0 50 CHAA in-vitro Cc1cc(C)c(S(=O)(=O)Oc2ccc(F)cc2)cc1C 1775971250 LPRULMDUEOHSQU-UHFFFAOYSA-N 294.347 3.519 0 50 CHAA CCOc1ccccc1CCCNC(=O)c1cccs1 13673358 COTHGYCMYSPBQR-UHFFFAOYSA-N 289.400 3.509 0 50 CHAA O=C(Cc1ccccc1Cl)N1CCC[C@H]1c1ccco1 15836127 MZJLRVNEOHNWAZ-AWEZNQCLSA-N 289.762 3.839 0 50 CHAA Cc1ccc(CNC(=O)Nc2ccc(C)cc2)cc1 6741524 QFBJINKDUNYXER-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA C[C@H]1CC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 23280490 MUKACTBNOKAZQD-XJKSGUPXSA-N 278.827 3.651 0 50 CHAA Cc1cnccc1CN(C)Cc1ccc(Cl)s1 294598112 TUHYPJSTXRHIRS-UHFFFAOYSA-N 266.797 3.737 0 50 CHAA CCCC(=O)Oc1c(C)cc(Br)cc1C 149523 BGUHSZDCDSQXIB-UHFFFAOYSA-N 271.154 3.771 0 50 CHAA Brc1ccc(-c2nc(-c3ccccc3)no2)o1 204094 ZXUVFPYUUUWWMK-UHFFFAOYSA-N 291.104 3.759 0 50 CHAA O=C(NCCc1ccncc1)Nc1cccc2ccccc12 471192 BZBUSBJPNPGZPN-UHFFFAOYSA-N 291.354 3.599 0 50 CHAA Cc1cc(C)n(-c2nc(-c3ccc(F)cc3)cs2)n1 313185 QXVKAVDRZZFQTE-UHFFFAOYSA-N 273.336 3.752 0 50 CHAA Cc1ccccc1C(=O)Oc1ccc(Cl)cc1C=O 314717 DABPZDUBAFYUFC-UHFFFAOYSA-N 274.703 3.680 0 50 CHAA COc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1 2634497 JXNQYPPACYIYCS-UHFFFAOYSA-N 285.343 3.735 0 50 CHAA CCOc1ccc(C(=O)Nc2cccc(CC)c2)cc1 2748446 CPVRIVYBBXWHDC-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA CC[C@@H](C)NCCOCCSc1ccc(Cl)cc1 2822061 KCNTUDCFSRPKPU-GFCCVEGCSA-N 287.856 3.837 0 50 CHAA COc1cccc(OCCCCCc2c(C)n[nH]c2C)c1 2885655 OBMJHQFNYIYUCC-UHFFFAOYSA-N 288.391 3.827 0 50 CHAA C[C@H]1S[C@@H](c2ccc(OCc3ccccc3)cc2)NC1=O 3098219 RBSJVEAHHJUHJQ-PXAZEXFGSA-N 299.395 3.516 0 50 CHAA Cc1cccc(O[C@@H](C)c2nc(-c3ccncc3)no2)c1 4433148 ANGGKQHFHIVQKO-LBPRGKRZSA-N 281.315 3.580 0 50 CHAA COc1ccc(CCN(C)Cc2ccccc2C)cc1OC 4948197 LKGIVZJUFPOGGS-UHFFFAOYSA-N 299.414 3.687 0 50 CHAA CC(C)(C)c1nc(CNc2ccc(C(F)(F)F)cc2)no1 172849607 GQYMJNPMYAYXMQ-UHFFFAOYSA-N 299.296 3.998 0 50 CHAA Cc1nn(-c2ccccc2)c(O)c1CCc1ccccc1 100072428 WYUPAUQHSOCOKC-UHFFFAOYSA-N 278.355 3.672 0 50 CHAA CCCCSC[C@H](O)COc1ccc(Cl)cc1 23114800 OYELOLBVBSUJLB-GFCCVEGCSA-N 274.813 3.613 0 50 CHAA Cc1cccc(OCCCC(=O)Nc2scnc2C)c1 253420658 KOUPXQDOEJFHTP-UHFFFAOYSA-N 290.388 3.558 0 50 CHAA Cc1ccccc1-n1cnnc1Cc1c[nH]c2ccccc12 67641978 QNDSBCSIZMCAKP-UHFFFAOYSA-N 288.354 3.648 0 50 CHAA Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21 2450022 LAZKNAIDXUVRLT-UHFFFAOYSA-N 295.386 3.819 0 50 CHAA O=C(Nc1cc2n(n1)CCCC2)Nc1ccsc1Cl 287378469 RKLMMEIBBCIZLP-UHFFFAOYSA-N 296.783 3.578 0 50 CHAA C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2O 257345891 MGZZPWXYQSLHGQ-LIEHMFRQSA-N 292.463 3.751 0 50 CHAA O=C(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cn2)cc1 263640094 XJLLEJDLKKPFPZ-FPYGCLRLSA-N 293.244 3.865 0 50 CHAA CC(C)(C)OC(=O)N1Cc2cccc(Br)c2C1 40844984 BFCZVUVSPUKWET-UHFFFAOYSA-N 298.180 3.700 0 50 CHAA in-vitro CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1C(F)(F)F 170652404 DTYHLCHMLPYVNX-ZJUUUORDSA-N 281.318 3.880 0 50 CHAA CC1(C)CCCN1C(=O)Nc1cnc(-c2ccccc2)nc1 170875231 XRSHOAWDRSMBOD-UHFFFAOYSA-N 296.374 3.550 0 50 CHAA CCc1cnc(CN[C@H]2CCCc3ccc(O)cc32)s1 225476814 DRXPUSDFBQAOHR-HNNXBMFYSA-N 288.416 3.578 0 50 CHAA CC(C)(C)c1csc(COc2ccc3c(c2)CNC3)n1 713058266 IFACCGNGYWVZAV-UHFFFAOYSA-N 288.416 3.623 0 50 CHAA Cc1cc2ccccc2nc1N1CCC([C@@H]2CCOC2)CC1 680066787 VEGUYWDKNSPECU-QGZVFWFLSA-N 296.414 3.796 0 50 CHAA O[C@H]1CCCCC2=CC=CC=C(C=C2)CCCC[C@@H]1O 1501069127 FQEMVWBKYOZNAW-ROUUACIJSA-N 274.404 3.821 0 50 CHAA CCc1cccc(CC)c1NC(=O)c1c(CC)noc1C 13326573 WUPJPHROMGYMDJ-UHFFFAOYSA-N 286.375 3.923 0 50 CHAA CN(Cc1nc2ccccc2s1)Cc1ccccc1N 228456763 ZBLXRWFDIDUGHN-UHFFFAOYSA-N 283.400 3.511 0 50 CHAA C[C@@H]1C[C@@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 680684700 AQXMFFJRKWGGRJ-APPZFPTMSA-N 284.237 3.759 0 50 CHAA Cc1nn(C)c2cc(-c3csc(C(F)F)c3)cnc12 2325863009 QIJGMKSRWOSWOF-UHFFFAOYSA-N 279.315 3.943 0 50 CHAA CC1CCN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)CC1 41589 XUTRDPRVRHWBAM-JQWIXIFHSA-N 290.234 3.836 0 50 CHAA O=C(Nc1nccs1)c1ccc(Cl)cc1Cl 60026 TYJWBXUICUJRNJ-UHFFFAOYSA-N 273.144 3.702 0 50 CHAA Clc1cccc(I)c1Cl 167223 VGJKBWPZBVBXGI-UHFFFAOYSA-N 272.900 3.598 0 50 CHAA Cc1ccc2c(c1C)OC(=O)C[C@H]2c1ccccc1 228125 OCOQOKDTOOUSDB-HNNXBMFYSA-N 252.313 3.744 0 50 CHAA biogenic Cc1ccc2c(c1C)OC(=O)C[C@@H]2c1ccccc1 228126 OCOQOKDTOOUSDB-OAHLLOKOSA-N 252.313 3.744 0 50 CHAA biogenic O=S(=O)(Nc1ccc2ccccc2c1)c1cccs1 241766 BRVPGRSZFMGAPH-UHFFFAOYSA-N 289.381 3.702 0 50 CHAA Cc1ccccc1NC(=O)COc1ccc(Cl)cc1 276305 XLJDWILMECZRKW-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA COc1cccc(CNc2ccc(F)c(F)c2)c1OC 280365 DITHSQXBZRFRRY-UHFFFAOYSA-N 279.286 3.594 0 50 CHAA Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)Oc2ccccc2)c1 476110 VUHLTSXWQQFEPB-CVEARBPZSA-N 297.398 3.948 0 50 CHAA C[C@H](CN1CCN(c2ccccc2F)CC1)c1ccccc1 757444 CPVJFTNVBNYKLO-MRXNPFEDSA-N 298.405 3.751 0 50 CHAA Cc1ccc([C@@H](C)NC(=O)Cc2cccs2)cc1C 1056344 DNUIWUTXGKSBEY-CYBMUJFWSA-N 273.401 3.785 0 50 CHAA CCSc1nnc2n(-c3ccccc3)c3ccccc3n12 1057615 NQBYQZCKOYLZIZ-UHFFFAOYSA-N 294.383 3.785 0 50 CHAA CC(C)=CCC/C(C)=C/CN(C)C1CCN(C)CC1 2498779 DQIZIMZIURDCST-CXUHLZMHSA-N 264.457 3.705 0 50 CHAA O=C(NCc1ccccc1-n1cccc1)Nc1ccccc1 4054797 YUPIIDJMQOLSBX-UHFFFAOYSA-N 291.354 3.799 0 50 CHAA O=C(O)c1ccccc1NCc1ccc(Cl)cc1 4638823 PYDHJEAJTKCFKR-UHFFFAOYSA-N 261.708 3.650 0 50 CHAA CC(C)c1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1 5226735 JZFBNZTWSBHDQN-ZDUSSCGKSA-N 268.360 3.696 0 50 CHAA CC(=O)NC1=NC2=C(CCCC2)C2(CCCCC2)S1 5383076 QEVJIARJYLJLNE-UHFFFAOYSA-N 278.421 3.756 0 50 CHAA Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c1 8370350 QSHMPWNTLFGCSY-UHFFFAOYSA-N 284.315 3.676 0 50 CHAA Cc1ccc(-c2nc3c([nH]2)c(C)nn3[C@@H](C)C2CC2)o1 19113433 SZXUKIGAXBRJTN-JTQLQIEISA-N 270.336 3.607 0 50 CHAA CC1=C(c2ccccc2)[N+](=O)[C@](C)(c2ccc(F)cc2)N1O 33396770 IJMLLBTXHQHZMQ-QGZVFWFLSA-N 299.325 3.871 0 50 CHAA C/C=C/CC(=O)N(C/C=C/c1ccccc1)CCC 55166176 JRPKXSSCOFAQOG-OYTCOTEHSA-N 257.377 3.905 0 50 CHAA CCCOC(=O)[C@@H](c1ccccc1)N1CCCCCC1 55421379 JXFYZRRLAICRSG-MRXNPFEDSA-N 275.392 3.557 0 50 CHAA Cc1ccc(Br)c(C)c1Br 59796797 IMZDRWXCQFBOJD-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA Oc1cccc(-c2ccc(OC(F)(F)F)cc2)c1 65340130 JRRQYCVOENWMLA-UHFFFAOYSA-N 254.207 3.958 0 50 CHAA in-vitro OCc1cc2ccccc2nc1/C=C/c1ccccc1 65405126 BLFUOFVDXUVFTB-ZHACJKMWSA-N 261.324 3.898 0 50 CHAA Cc1ccc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)nc1 91288755 QHZHWBYJLNKNPY-LJQANCHMSA-N 294.398 3.584 0 50 CHAA O=C(Cc1cccc(O)c1)N1CCCCC[C@@H]1c1ccco1 95372508 VBTDCYZCHTYKAJ-MRXNPFEDSA-N 299.370 3.672 0 50 CHAA Cc1cc(C)c(-c2ccc(N3CCSCC3)nn2)c(C)c1 97272544 YYGBKANCLMLQDG-UHFFFAOYSA-N 299.443 3.622 0 50 CHAA C/C(=C\c1ccc(C)s1)c1nc2sccc2c(=O)[nH]1 179498177 YFVAWORVNGJART-BQYQJAHWSA-N 288.397 3.915 0 50 CHAA COc1cccc(-c2ccc(C(C)=O)cc2)c1OC 212979038 NCENVZJQUZVVTF-UHFFFAOYSA-N 256.301 3.573 0 50 CHAA CCCN(Cc1cncn1C1CC1)C1Cc2ccccc2C1 252499444 SARUYBDSTQLCFK-UHFFFAOYSA-N 295.430 3.597 0 50 CHAA CC[C@@H]1c2ccccc2CCN1C(=O)C1[C@@H]2CCC[C@@H]12 674094304 SMCRCXGQWPQWFE-BZUAXINKSA-N 269.388 3.569 0 50 CHAA CC1(C)CCC[C@H]1c1nc(Cc2ccc3c[nH]nc3c2)no1 809479216 PVESFNBHEFQQNC-ZDUSSCGKSA-N 296.374 3.830 0 50 CHAA Cc1coc(C(=O)N2CCC[C@@H]2c2ccccc2)c1 878053331 FPIWIVABVNBZET-CQSZACIVSA-N 255.317 3.565 0 50 CHAA CCc1ccc2ccccc2c1CN[C@@H](C)c1nc(C)no1 1333328466 KBVXNUUPJBYLCI-LBPRGKRZSA-N 295.386 3.944 0 50 CHAA Cc1ccc2c(C)cc(N3CCC[C@H](O)CC3)nc2c1C 1506399448 GIOHHLRWDHVKJW-HNNXBMFYSA-N 284.403 3.511 0 50 CHAA Cc1ccc2c(N3CC[C@H](c4cccnc4)C3)ccnc2c1 2325789240 GMUMDGBQRMKFJR-INIZCTEOSA-N 289.382 3.932 0 50 CHAA Clc1cnccc1SCc1cccc2nonc12 2325855067 GUGFAYIQASXZSN-UHFFFAOYSA-N 277.736 3.564 0 50 CHAA C[C@@H]1CC(=O)c2cc(-c3ccnc4[nH]ccc34)ccc21 2325873434 HCSOCLXSEKYAAI-SNVBAGLBSA-N 262.312 3.920 0 50 CHAA Nc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1 42308 USJJTZJZWYSQRZ-UHFFFAOYSA-N 295.367 3.645 0 50 CHAA CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 113404 SOYKEARSMXGVTM-HNNXBMFYSA-N 274.795 3.819 0 50 CHAA biogenic,fda COc1ccc(NC(=O)c2ccccc2Cl)cc1OC 210102 AKCHDYKPKUVEPY-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA CC(C)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 391630 DHBXEZUAFMPFNK-MRXNPFEDSA-N 298.338 3.939 0 50 CHAA CCCN(CCC)C(=O)Nc1cc(C)ccc1OC 396386 ZWQNNHFRGMKNPE-UHFFFAOYSA-N 264.369 3.658 0 50 CHAA O=c1c2c([nH]c3cc(Cl)ccc13)CCCCCC2 399011 SMXJPTNEUIVJNU-UHFFFAOYSA-N 261.752 3.841 0 50 CHAA O=C(Nc1ccccn1)c1csc2ccccc12 1054079 LPVSONWIDQOIBN-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA Cc1cc2oc(=O)cc(CNc3ccccc3F)c2cc1O 2118974 JMDVYMMNBDRTBP-UHFFFAOYSA-N 299.301 3.558 0 50 CHAA biogenic Cc1cc(Br)c(Br)cc1F 2512495 GJHJZTCWLKJMIG-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA in-vitro C[C@@H]1CCC[C@H](n2cnc3cc(C(=O)O)ccc32)[C@@H]1C 3913517 JFJGSDXMDSYRFY-GYSYKLTISA-N 272.348 3.732 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccccc2Cl)C1 4524413 FGHSJDKLSWBRLF-WUOSCTTQSA-N 277.795 3.858 0 50 CHAA O=C(CCc1cccc(F)c1)Nc1ccc(F)cc1 4541925 VYXWDBBDZYIFMJ-UHFFFAOYSA-N 261.271 3.536 0 50 CHAA O=NN(c1cccc(C(F)(F)F)c1)c1ccccn1 4774414 OZPQUZZUNPVZPW-UHFFFAOYSA-N 267.210 3.920 0 50 CHAA C[C@H]1CCCCN1CC(=O)Nc1cccc2ccccc12 6699691 JVWMMVUYCONOFI-AWEZNQCLSA-N 282.387 3.653 0 50 CHAA CC(C)c1ccc(N[C@H]2CCCN(Cc3ccon3)C2)cc1 11934446 PTQDHKWCQGTLJT-KRWDZBQOSA-N 299.418 3.875 0 50 CHAA C[C@@H](CCc1ccc(O)cc1)Nc1cccc(F)c1 12383418 PAEZHXISRUSNOT-LBPRGKRZSA-N 259.324 3.965 0 50 CHAA CCCN(Cc1ccc(OC)c(OCC)c1)CC1CC1 16663081 PYLPUJOAUWFHDM-UHFFFAOYSA-N 277.408 3.716 0 50 CHAA OC1CCC(c2ccccc2)(c2ccccc2)CC1 22012015 UUQQLWRHPNEFIG-UHFFFAOYSA-N 252.357 3.908 0 50 CHAA CCNc1nc(Nc2ccc(O)cc2)nc2ccccc12 41147337 QUTVAAANKNJQHY-UHFFFAOYSA-N 280.331 3.511 0 50 CHAA Fc1cc(Br)cc2ccc(Cl)nc12 70054995 XMXDSJZDUGDXQD-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro N#CNc1nccc(-c2ccc(-c3ccccc3)cc2)n1 71385195 UTZGADFPURYOSK-UHFFFAOYSA-N 272.311 3.704 0 50 CHAA O=C(O)[C@H]1CCCC[C@H]1C(=O)c1cccc2ccccc12 71772404 IIMIUKWQEUEQOF-CVEARBPZSA-N 282.339 3.914 0 50 CHAA CC(C)OC(=O)N1CCCC[C@@H]1c1ccc(F)cc1 72137139 WQKAQIHBHCXVNS-CQSZACIVSA-N 265.328 3.898 0 50 CHAA O=C1CCCCCN1Cc1ccc(C(F)(F)F)c(F)c1 95522871 FFNVXWUPLRNMHU-UHFFFAOYSA-N 289.272 3.747 0 50 CHAA O[C@@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1 95616581 YTRRAUACYORZLX-AEFFLSMTSA-N 282.387 3.784 0 50 CHAA investigational CN(C)C[C@@H]1CCOC1(c1ccccc1)c1ccccc1 113266366 BOTHKNZTGGXFEQ-SFHVURJKSA-N 281.399 3.528 0 50 CHAA in-vitro Cc1ccc(C)c(-n2ncc(NC(=O)c3ccoc3)c2C)c1 151870037 MNJPJGXQGLWKLT-UHFFFAOYSA-N 295.342 3.643 0 50 CHAA CCc1ccc(CN2CC[C@H]2c2cccc(OC)c2)nc1 215762809 XXCCRMJSLRNRMK-SFHVURJKSA-N 282.387 3.600 0 50 CHAA CCN(Cc1ccc(OC(F)F)cc1)C[C@H]1CCCCO1 216331334 XVDPBHYJDVAIOC-OAHLLOKOSA-N 299.361 3.679 0 50 CHAA C[C@H]1C(O)[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1 239305973 GGCLDJYYOISOSI-DTTOXWODSA-N 281.399 3.705 0 50 CHAA CO[C@H](C)c1nc(CN2CCC[C@H]3CCC[C@H]32)cs1 240423754 FQNOHJBOXZRDMH-YRGRVCCFSA-N 280.437 3.615 0 50 CHAA C[C@]12CC[C@@H](N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@H]2O 254519137 WMEBIWWUBWHAOJ-RTYZRGRQSA-N 291.479 3.717 0 50 CHAA CC(C)(c1ccc(Br)cn1)C(F)(F)F 306968830 RCDHVVQGFZWCPA-UHFFFAOYSA-N 268.076 3.684 0 50 CHAA Cc1cc(C)cc(CNC[C@@H](CO)Cc2ccccc2C)c1 2325708156 CZNBQQMHVBFOGV-IBGZPJMESA-N 297.442 3.553 0 50 CHAA COC(=O)c1ccc(-c2ocnc2Cc2ccccc2)cc1 2356135294 XNBZXBPXBONVSC-UHFFFAOYSA-N 293.322 3.719 0 50 CHAA CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 367710 LGOUCXBWJIPXSC-UHFFFAOYSA-N 293.326 3.752 0 50 CHAA CCSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 388012 TUBLDBFEFBZKQQ-UHFFFAOYSA-N 288.397 3.764 0 50 CHAA Cc1cccc(C)c1NC(=O)N(C)c1ccccc1 398005 HGYNOPNVGDSXEY-UHFFFAOYSA-N 254.333 3.972 0 50 CHAA COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 1392579 BMUYNIQCOBVULZ-UHFFFAOYSA-N 297.232 3.679 0 50 CHAA CC(C)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1 2465727 FNKOIPSYFCFPPS-UHFFFAOYSA-N 282.702 3.843 0 50 CHAA Cc1n[nH]c(C)c1CCCOc1cccc(Cl)c1 2486275 WELQJKFAGCUENP-UHFFFAOYSA-N 264.756 3.692 0 50 CHAA FC(F)(F)[C@@H]1C[C@H](c2cccs2)Nc2ccnn21 2526577 KPMVYNZUQPQUAR-APPZFPTMSA-N 273.283 3.605 0 50 CHAA O=C(CCCc1ccccc1)Nc1ccccc1F 2878412 KDKKIWZUOCKJOT-UHFFFAOYSA-N 257.308 3.787 0 50 CHAA CCCCNC(=O)Nc1c(Cl)nc(C)c(Cl)c1C 3618827 UFQZHICKEAMKIH-UHFFFAOYSA-N 290.194 3.927 0 50 CHAA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2)c1 4841324 ITOJNFLELRWDIK-CQSZACIVSA-N 269.344 3.709 0 50 CHAA CCc1c(C(=O)Nc2ccc3[nH]ncc3c2)csc1C 6700533 OYBXNVIFXGVEFY-UHFFFAOYSA-N 285.372 3.748 0 50 CHAA O=C(Nc1nc2cc(Cl)ccc2s1)c1ccco1 8560645 BSUXILMTPFJUFP-UHFFFAOYSA-N 278.720 3.795 0 50 CHAA CC[C@@H](C)Oc1ccc(NC(=O)c2ccncc2)cc1 9207992 YCRNEIUQGZPZRX-GFCCVEGCSA-N 270.332 3.511 0 50 CHAA CCOc1cccc(NC(=O)c2cccc(OCC)c2)c1 9817137 FYDXCLIJGVVPBS-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA c1ccc2c(c1)CCN(CCOc1ccc3c(c1)CCC3)C2 20323834 IVGAOVKJDHNSMC-UHFFFAOYSA-N 293.410 3.612 0 50 CHAA CC(C)CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O 25726332 DBXNSAWXCCFDDF-UYQSWCAZSA-N 287.384 3.935 0 50 CHAA CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]12 43732283 IMKJGXCIJJXALX-BHTHQVBYSA-N 250.382 3.935 0 50 CHAA endogenous,in-man CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3N)cc1 47218872 ZWZWJABZNNTAJU-HNNXBMFYSA-N 269.392 3.506 0 50 CHAA Cc1cc(C)c(C)c(C(=O)N[C@H](C)Cc2ccncc2)c1C 55310583 BPMLBEWBKFXYBG-CQSZACIVSA-N 296.414 3.676 0 50 CHAA Cc1ccc(CN(C)Cc2c(Cl)nc3sccn23)o1 71440465 REBMCHVSQSWBMU-UHFFFAOYSA-N 295.795 3.583 0 50 CHAA CCn1cc(CN2CCCC[C@H]2c2cccc(OC)c2)cn1 72430815 KSAGROCOYNLNJM-SFHVURJKSA-N 299.418 3.639 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@H]32)cc1 100142337 UENRIPSOQAGGJQ-BZUAXINKSA-N 255.361 3.926 0 50 CHAA Cc1cc(C)c(S(=O)(=O)NC2CCCCCC2)cc1C 170615072 IBHNEYYNVRZZLJ-UHFFFAOYSA-N 295.448 3.613 0 50 CHAA CC(C)c1cc(C(=O)N2CCC[C@@H]2Cc2ccccc2)no1 179638203 DXELZDYCHJNCCT-OAHLLOKOSA-N 298.386 3.645 0 50 CHAA CCCCOc1cc(F)ccc1-c1ncccc1CN 426726680 BEZUXZYELACZPW-UHFFFAOYSA-N 274.339 3.525 0 50 CHAA O=C(c1cscc1C(F)(F)F)N1CCC2(CC1)CC2 621863142 MCHIZDKMXRKRDL-UHFFFAOYSA-N 289.322 3.783 0 50 CHAA CCC(CC)(CN[C@H](C)c1cc2cnccc2o1)OC 668189081 YUKHKVUDYNODAY-GFCCVEGCSA-N 276.380 3.684 0 50 CHAA C[C@H](NCc1cnc(-c2ccccn2)nc1)C1=CCCCC1 952869106 XIAPBQBWHZRMIO-AWEZNQCLSA-N 294.402 3.517 0 50 CHAA Cc1cccc(C2(N[C@H]3CCN(c4ccccc4)C3)CC2)c1 1506413031 GNOCSNCJRDWGOJ-SFHVURJKSA-N 292.426 3.853 0 50 CHAA CCc1c(C)noc1NC(=O)Cc1ccc(F)cc1Cl 1529162083 UQKNSGIAQSOHNM-UHFFFAOYSA-N 296.729 3.519 0 50 CHAA C=CC(=O)Nc1nc(C(C)(C)c2ccccc2)cs1 1775997688 PLMNCURQSSGOJF-UHFFFAOYSA-N 272.373 3.594 0 50 CHAA C=CC(=O)N[C@@H](C)c1ccccc1-c1ccc(F)cc1 1875376143 NHRFXPGTHXEQQU-LBPRGKRZSA-N 269.319 3.856 0 50 CHAA Cc1cc(N[C@@H]2COc3c2ccc(Cl)c3Cl)cnn1 2325873469 IHQKEWBNWPRZKH-LLVKDONJSA-N 296.157 3.637 0 50 CHAA C[C@@H]1CCCC[C@H]1NC(=O)c1cc2ccccc2o1 141651 AXECOEHWSUYONG-DGCLKSJQSA-N 257.333 3.741 0 50 CHAA C[C@H](Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 182673 UCHLBQBKXVDILA-MRXNPFEDSA-N 298.405 3.579 0 50 CHAA Cc1ccc2c(c1)sc[n+]2Cc1cccc(F)c1 272436 FGCKOHMBXSFSMO-UHFFFAOYSA-N 258.341 3.685 0 50 CHAA COc1ccc(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1 467043 SQGQQVPPSSIPJF-CQSZACIVSA-N 284.355 3.962 0 50 CHAA Cc1ccc([C@H](CC(=O)N2CCCC2)c2ccco2)cc1 509636 GFOCEBPWSTYWMJ-INIZCTEOSA-N 283.371 3.732 0 50 CHAA O=C(Nc1cccnc1)c1cc(Cl)cc(Cl)c1 1054315 YEUAUSCZMMEITP-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 2746547 QRYICOLXGGUXGB-UHFFFAOYSA-N 275.735 3.530 0 50 CHAA c1ccc(CNc2ncnc3sc4c(c23)CCC4)cc1 2797667 GPRGFUFEZITBFL-UHFFFAOYSA-N 281.384 3.792 0 50 CHAA c1cc2c(cc1OCCCCNC1CCCC1)CCC2 2844397 SYBWGKRFEIUUHY-UHFFFAOYSA-N 273.420 3.867 0 50 CHAA COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1C 3071722 ABQMBYBXHFLWLH-UHFFFAOYSA-N 287.340 3.542 0 50 CHAA biogenic COc1ccccc1NC(=O)Nc1ccc(C)c(F)c1 6726085 KYBKNGCWKAZJRU-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA CCc1ccc(C(=O)N[C@H](C)c2cccc(OC)c2)s1 6741981 BSOQAOJQFJCANO-LLVKDONJSA-N 289.400 3.810 0 50 CHAA C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 29747091 FMGSKLZLMKYGDP-JLZSVDHQSA-N 288.431 3.879 0 50 CHAA biogenic Cc1c(NC(=O)c2ccccc2)cccc1NC(=O)C1CC1 36567558 VZUWRKYCZWYIQB-UHFFFAOYSA-N 294.354 3.596 0 50 CHAA O=C(CCCc1nc2ccccc2s1)Nc1cccnc1 67630628 JAMYWCCWZPPXMR-UHFFFAOYSA-N 297.383 3.653 0 50 CHAA Cc1cc(C)n(Cc2nc(-c3sccc3C)oc2C)n1 67673083 GDTIGRJZFBAZLI-UHFFFAOYSA-N 287.388 3.882 0 50 CHAA CC(C)[C@@H](Nc1nccc(C2CCCC2)n1)c1nccn1C 71404024 FGZYFGRKYQYRKI-OAHLLOKOSA-N 299.422 3.677 0 50 CHAA CC(C)n1ccc(NC(=O)N(C)[C@H](C)c2cccs2)n1 280551798 RDSZCSXLQRVJBG-LLVKDONJSA-N 292.408 3.750 0 50 CHAA CC(C)c1ccc([C@H](C)CC(=O)Nc2ccc[n+]([O-])c2)cc1 585130984 HWAWPQWIHMQHQX-CQSZACIVSA-N 298.386 3.576 0 50 CHAA COC(=O)c1ccc(-c2cc(F)cc(F)c2)c(C)c1 675050437 ISXATGKXDBNMNW-UHFFFAOYSA-N 262.255 3.727 0 50 CHAA C[C@H](c1ccccn1)N(C)C(=O)c1ccc2scnc2c1 1506402147 UZWVSWAHSLDDOR-LLVKDONJSA-N 297.383 3.525 0 50 CHAA Fc1cnccc1S[C@H]1CCc2ccccc2C1 2325854462 FIXMPBNIQVQANU-ZDUSSCGKSA-N 259.349 3.870 0 50 CHAA Cc1c[nH]c2nccc(-c3ccc4c(c3)C[C@H](C)O4)c12 2325861192 IKWPAXHLDIWVEO-NSHDSACASA-N 264.328 3.862 0 50 CHAA CCCn1c([C@H](O)c2ccc(OC)cc2)nc2ccccc21 79117 BJXLORKMCAZXRI-QGZVFWFLSA-N 296.370 3.537 0 50 CHAA Cc1cccc(OCC(=O)Nc2cccc(Cl)c2)c1C 122257 MDNKSSUDITZUEP-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA c1ccc(CSc2nncn2-c2ccccc2)cc1 269579 IGYQIJQOFOGLLV-UHFFFAOYSA-N 267.357 3.560 0 50 CHAA CCc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1 309385 WOIHEJSRTMWQJP-UHFFFAOYSA-N 298.411 3.684 0 50 CHAA Cc1cc(N)ccc1NC(=O)c1cc2ccccc2o1 339200 OGECFYOWRHXWKL-UHFFFAOYSA-N 266.300 3.576 0 50 CHAA COc1ccc(CC(=O)N[C@H](c2ccccc2)C(C)C)cc1 615439 SOLBVRSPSDRLAH-IBGZPJMESA-N 297.398 3.751 0 50 CHAA CC1(C)C[C@](CCN2CCCC2)(c2ccccc2)CCO1 1255334 YEPJCKVUKZDYKS-LJQANCHMSA-N 287.447 3.999 0 50 CHAA C[C@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1F 1460328 RGRPFMHPGZNPQN-NHAQELONSA-N 281.330 3.817 0 50 CHAA O=C(O)c1ccccc1OCc1ccccc1Cl 3243303 WIMYONIKOLZLBM-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC(=O)C[C@@H]12 3947563 IMKJGXCIJJXALX-CZPYZCIJSA-N 250.382 3.935 0 50 CHAA endogenous,in-man CC(=O)Nc1ccc(NC(=S)Nc2cccc(C)c2)cc1 5571217 KDAVIDCRCWDFBM-UHFFFAOYSA-N 299.399 3.762 0 50 CHAA CCCc1nnc(S)n1-c1cccc2ccccc12 6391562 DDVHILDDTDJRMF-UHFFFAOYSA-N 269.373 3.662 0 50 CHAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F 12380828 HEXHQPUMRGKIHP-VIFPVBQESA-N 295.260 3.510 0 50 CHAA O=C(c1cc2c(s1)CCCC2)N1CCCCCC1 16605706 UAYFQQXMRUGATP-UHFFFAOYSA-N 263.406 3.643 0 50 CHAA CCOc1cc(CNc2cccc(F)c2)ccc1OC 20089940 BHGRZKJRBJGCPD-UHFFFAOYSA-N 275.323 3.845 0 50 CHAA Cc1ccc(C(C)C)cc1OCCN1C[C@H](C)O[C@@H](C)C1 20167007 CLJAWXKAMZIUMV-HOTGVXAUSA-N 291.435 3.606 0 50 CHAA Cc1ccc(NC(=O)CNC[C@H](C)c2ccccc2)c(C)c1 65372075 QRIBZXJRBHJZRN-INIZCTEOSA-N 296.414 3.635 0 50 CHAA CC[C@@H](Nc1ccccc1)c1nc(C2CCC2)no1 65399110 VOJBSZKJRPRJFL-CYBMUJFWSA-N 257.337 3.900 0 50 CHAA Cc1cc(C)n([C@H]2CCN(Cc3cc4ccccc4o3)C2)n1 65435942 XBBHMHKTUFGFCD-INIZCTEOSA-N 295.386 3.693 0 50 CHAA CCN(CC)[C@H](C)C(O)(c1ccccc1)c1ccccc1 96026535 GHIBIFOXSMSIMJ-MRXNPFEDSA-N 283.415 3.653 0 50 CHAA C[C@H](OC(=O)c1cc(Cl)c(Cl)[nH]1)c1cccnc1 113472888 AWUHFKNLFNEEAU-ZETCQYMHSA-N 285.130 3.635 0 50 CHAA CC(=O)c1ccc(Oc2ccc(Br)cc2)nc1 212869978 XBDIIEFLZBEFJL-UHFFFAOYSA-N 292.132 3.839 0 50 CHAA FC(F)c1ccc(N2CCCC2)c(Br)c1 230544200 FYAINCDJKNBPNB-UHFFFAOYSA-N 276.124 3.987 0 50 CHAA C[C@@]12CC[C@@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 257346110 REEYLTSFIVPASH-QULXSNHESA-N 292.463 3.751 0 50 CHAA Cc1cc(C)c(C(=O)NCC[C@H]2CCO[C@H](C)C2)c(C)c1 273542954 LOXTWNBATVQXCY-CVEARBPZSA-N 289.419 3.547 0 50 CHAA Cc1[nH]nc(C(F)F)c1NC(=O)c1cc(C(C)C)oc1C 285504166 BCJULTIVDJKINL-UHFFFAOYSA-N 297.305 3.933 0 50 CHAA Brc1ccc2cc(Br)ncc2c1 299804031 STQJXMJJWWOKJG-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA c1ccc(-c2cc(-c3nnc4n3CCCCCC4)no2)cc1 630951475 KWOBGSBCZUYEJQ-UHFFFAOYSA-N 294.358 3.717 0 50 CHAA CCCCn1ncnc1-c1ccc([C@H]2CCCO2)s1 670438604 JPUNMANOBCHPCX-LLVKDONJSA-N 277.393 3.658 0 50 CHAA Cc1ccc2cc(CO)c(-c3cc(C)c(O)cc3F)nc2c1 1772711706 DPDSZTWHYLZBHJ-UHFFFAOYSA-N 297.329 3.856 0 50 CHAA CO[C@@H](C)c1ccc(-c2nc(C)c(C)c(C)n2)cc1 2356169358 ZADIUQNOSDTRLM-ZDUSSCGKSA-N 256.349 3.776 0 50 CHAA O=C(Nc1nc2c(s1)CCCC2)c1ccccc1Cl 105718 QYPFFULZBJETKB-UHFFFAOYSA-N 292.791 3.928 0 50 CHAA Cc1cc(C)cc(OCC(=O)Nc2ccccc2C)c1 128675 APUVNYOAOSMYFL-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA CC(C)COc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1 131443 JBQXDBHYAJRXFU-MRXNPFEDSA-N 284.403 3.657 0 50 CHAA in-vitro c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)cc1 135713 CXVUZJPGGALLBW-UHFFFAOYSA-N 290.366 3.738 0 50 CHAA Cc1nn(-c2ccc3ccccc3c2)c(=O)c2ccccc12 198195 OULBKRDDQDGHCP-UHFFFAOYSA-N 286.334 3.847 0 50 CHAA biogenic Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1 295258 INLULBFZUBITGZ-UHFFFAOYSA-N 295.791 3.758 0 50 CHAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1cc(C)on1 318653 HDPXVJOKAKRSJE-LLVKDONJSA-N 288.347 3.514 0 50 CHAA Cc1cccc2c1[C@H]1c3ccccc3C(=O)C[C@H]1CC2=O 402505 FTPLLENJWAQCDR-HXPMCKFVSA-N 276.335 3.916 0 50 CHAA O=C(COc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 859750 BBVDHKAKMHCPIA-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12 2516297 UUKFCVCTRWNXBI-UHFFFAOYSA-N 251.285 3.559 0 50 CHAA in-vitro Cc1cc(Br)ccc1OC(F)(F)F 2540155 PRSOCFCWLQJWBU-UHFFFAOYSA-N 255.033 3.656 0 50 CHAA in-vitro COc1ccc([C@@H]2C[C@@H](C(F)F)n3nc(C)cc3N2)cc1 2783434 HAECUXMMOOWBFU-STQMWFEESA-N 293.317 3.563 0 50 CHAA COc1cccc(OCCCOc2ccccc2C)c1 2904384 TZDQJPPLXVXDDK-UHFFFAOYSA-N 272.344 3.852 0 50 CHAA O=C(/C=C/c1ccccc1)NCCSCc1ccccc1 2985606 ADCRMCVRXPLBKO-VAWYXSNFSA-N 297.423 3.749 0 50 CHAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O 3830763 VOXZDWNPVJITMN-FPSMNIFISA-N 272.388 3.609 0 50 CHAA biogenic,in-man COc1ccccc1/C=C/c1nc2ccccc2[nH]1 3904664 PMAUBGABAFCIRA-ZHACJKMWSA-N 250.301 3.742 0 50 CHAA CCc1ccccc1NC(=O)c1cc(-c2ccco2)on1 3908402 LJMXHNYOSYNPDF-UHFFFAOYSA-N 282.299 3.749 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2F)cc1Cl 4541826 NNDMATLNLGCNHN-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA C[C@@H]1C(=O)CC[C@@]1(C(=O)Nc1ccccc1)c1ccccc1 5019382 XOTBIIFMNQEIGO-KUHUBIRLSA-N 293.366 3.562 0 50 CHAA CC[C@H](NC(=O)Cc1ccccc1F)c1ccc(C)cc1 7792534 SQWOLVSBEAHFIC-KRWDZBQOSA-N 285.362 3.944 0 50 CHAA O=C(O)CC12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 11919327 HUDYINFVSMWUNU-MWABVPJASA-N 270.372 3.999 0 50 CHAA CCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 19877729 IMOAFEHTLHVMLL-UHFFFAOYSA-N 297.569 3.581 0 50 CHAA CN(C)CCc1nc(-c2ccc(-c3ccccc3)cc2)no1 20775330 NUZNIAKQNQEVBQ-UHFFFAOYSA-N 293.370 3.508 0 50 CHAA Cc1ccc(C(C)(C)C[C@H](C)NCc2ccccn2)o1 22077603 GZTZSYHLEABKBN-ZDUSSCGKSA-N 272.392 3.829 0 50 CHAA CCCCC(=O)Nc1c(C)ccc2nc(C)ccc12 67640736 PJGVADYKHSPSEH-UHFFFAOYSA-N 256.349 3.980 0 50 CHAA Cc1cccc(NC(=O)CN(C)C[C@@H](C)CC(C)C)c1C 225626212 MXNLAIWVTKBNGA-AWEZNQCLSA-N 290.451 3.856 0 50 CHAA C=Cc1ccc(C(=O)Nc2nc3c(s2)C(=O)CCC3)cc1 240902783 IVJRJCFIOPVURH-UHFFFAOYSA-N 298.367 3.557 0 50 CHAA CC(C)(C)CCC(=O)N[C@H](Cn1ccnc1)c1ccccc1 426550086 UGKQQDFIRCTRLP-MRXNPFEDSA-N 299.418 3.567 0 50 CHAA COc1ccc(F)cc1-c1nc(C)ncc1C(C)C 426727559 WNSMXTJAZYLOQA-UHFFFAOYSA-N 260.312 3.723 0 50 CHAA Cc1cccc(CC(=O)N[C@H](c2ncccc2C)C2CC2)c1 534651170 FPDSLIXHDOOOHG-IBGZPJMESA-N 294.398 3.508 0 50 CHAA Cc1[nH]ccc1C(=O)N[C@@H](CC(C)(C)C)c1cccnc1 534663488 FRTKCEPFVUFMTN-HNNXBMFYSA-N 285.391 3.625 0 50 CHAA O=C(CC12CC(Br)(C1)C2)c1ccccc1 584884025 QOBBVPKUKKNIGC-UHFFFAOYSA-N 265.150 3.577 0 50 CHAA Cc1cc(F)ccc1CN1CCC(c2ncco2)CC1 585136632 NRPGJSCNLQRIOZ-UHFFFAOYSA-N 274.339 3.502 0 50 CHAA CC[C@H]1C=CCN1C(=O)c1ccc2c3c([nH]c2c1)CCCC3 952869471 LFYREJFWQGOSEY-AWEZNQCLSA-N 294.398 3.837 0 50 CHAA CC[C@H](Cn1ccnc1)Nc1cc(C)c2ccc(F)cc2n1 1506401521 IVHQJSNDAPLZOO-CQSZACIVSA-N 298.365 3.770 0 50 CHAA CCCC[C@H](c1cccnc1)N(C)Cc1nccn1C1CC1 1506410776 XCJMWUIJXKJMHJ-QGZVFWFLSA-N 298.434 3.976 0 50 CHAA COc1ccc(-c2ccc3sc(C)nc3c2)c(C(=O)O)c1 1875248370 NAVDPDXWQNVWNK-UHFFFAOYSA-N 299.351 3.979 0 50 CHAA CCOC(=O)c1c(-c2ccc(CC)cc2)csc1N 131749 SAGLQZFBTTXHFJ-UHFFFAOYSA-N 275.373 3.736 0 50 CHAA in-vitro COc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 182806 KFYRNTCJRHILBJ-UHFFFAOYSA-N 293.322 3.917 0 50 CHAA biogenic,in-vitro O=C(CCSc1ccccc1)NCCc1ccccc1 379965 RBZNXXOCJHJMSS-UHFFFAOYSA-N 285.412 3.528 0 50 CHAA O=C(NCCc1ccc(Cl)cc1)NC1CCCCC1 409091 SCOQREPBQYQOBY-UHFFFAOYSA-N 280.799 3.514 0 50 CHAA COC(=O)c1c(N)sc(C)c1-c1ccc(C)cc1C 442786 NDCGBVVXODSNRB-UHFFFAOYSA-N 275.373 3.709 0 50 CHAA O=C(Nc1ccccc1Cl)OCCCc1ccncc1 2167906 VQTRYVFSXHHTPK-UHFFFAOYSA-N 290.750 3.916 0 50 CHAA CCC(=O)c1ccc(CCCCCC(=O)O)s1 2810839 KNXLDCOHLJMGGF-UHFFFAOYSA-N 254.351 3.528 0 50 CHAA CCOc1cccc(OCCOc2ccccc2)c1 2984940 CULVWRMJZGITKK-UHFFFAOYSA-N 258.317 3.543 0 50 CHAA Cc1nc2nc(-c3ccccc3)[nH]c2cc1Br 3683930 FUSDYBZFZRJIGT-UHFFFAOYSA-N 288.148 3.696 0 50 CHAA O=C(NCc1ccccn1)Nc1cc(Cl)cc(Cl)c1 6699015 LQUIZSHZFZHBBO-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1ccc(NC(=O)NCc2cccs2)c(C)c1 6731208 VHBATGXBJWBJGL-UHFFFAOYSA-N 260.362 3.687 0 50 CHAA Cc1cc(C)nc(NC(=O)c2cccc(Cl)c2)c1 8548832 XBKSAWQCFGREFJ-UHFFFAOYSA-N 260.724 3.604 0 50 CHAA FC(F)(F)c1nc(NCc2ccco2)c2ccccc2n1 11990417 NDSBHRFRKXAEMB-UHFFFAOYSA-N 293.248 3.854 0 50 CHAA CSc1ccc(CN[C@@H](C)[C@H](O)c2ccccc2)cc1 19872148 IAOBRCUYXDCAQZ-GUYCJALGSA-N 287.428 3.620 0 50 CHAA CCOC(=O)c1ccc(C(F)(F)F)cc1Cl 36431158 YEJXRKIOCTUZFG-UHFFFAOYSA-N 252.619 3.536 0 50 CHAA Cc1cc(-c2ccc(Cl)cc2Cl)nc(N(C)C)n1 65399157 RHQGVBXDWUVHLE-UHFFFAOYSA-N 282.174 3.825 0 50 CHAA Cc1ccc2c(-c3nccn3C(C)C)cccc2n1 96138103 PXXLRVWMJCVNRF-UHFFFAOYSA-N 251.333 3.988 0 50 CHAA Cc1cnc(C[S@@](=O)CCCC2CCCC2)s1 170610930 GUKOWEVRQLKOIC-KRWDZBQOSA-N 271.451 3.671 0 50 CHAA Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)N1CCC[C@@H](C)C1 229704404 PREZGGBBSHVXGJ-TZMCWYRMSA-N 284.403 3.779 0 50 CHAA CCC[C@@H]1[C@H](CC)C[C@H](CC)[C@H](O)[C@]1(CC)CO 253608215 IYPYZCBRSAZZKB-DGADGQDISA-N 256.430 3.608 0 50 CHAA Cc1cc(NC(=O)N[C@@H]2C[C@@H]2Cc2ccccc2)ccc1F 438000452 PXMAULDEKXCHNA-WMLDXEAASA-N 298.361 3.887 0 50 CHAA CN(C[C@@H]1CC1(C)C)C(=O)c1cc(F)cc(Cl)c1 584901888 LXWDMYJGBIXQEZ-JTQLQIEISA-N 269.747 3.597 0 50 CHAA CCc1occ(-c2cccc(Br)c2)c1C(=O)O 725246882 ZTNNXCFQJIFGEA-UHFFFAOYSA-N 295.132 3.970 0 50 CHAA c1cc(-c2nc(C3CCCCC3)no2)cc(-c2ncc[nH]2)n1 874435544 XFMBCRYQEZNGOU-UHFFFAOYSA-N 295.346 3.569 0 50 CHAA FC1(F)CCC(CN2CCc3ccccc3CC2)CC1 1207347252 PWHSKIOMORJLND-UHFFFAOYSA-N 279.374 3.913 0 50 CHAA CCc1csc(CNc2nnc(C)c3ccccc23)n1 1529106641 QUKWVFXTQZJERB-UHFFFAOYSA-N 284.388 3.569 0 50 CHAA CCC(CC)n1nccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 1616080431 QIYKRFPRCDDPBI-CVEARBPZSA-N 297.402 3.986 0 50 CHAA COc1ccc(C(C)C)c(CNc2cccnc2)c1 1875301960 ZGOCFOSBMLFDAA-UHFFFAOYSA-N 256.349 3.826 0 50 CHAA FC(F)c1cnc(N2C[C@@H](F)C[C@H]2c2ccccc2)nc1 1875306552 KBOSZQUVNUWBFZ-STQMWFEESA-N 293.292 3.704 0 50 CHAA CC[C@H](C(=O)N1CCc2ccccc21)c1ccccc1 30710 NXIITAWWFFFKTL-INIZCTEOSA-N 265.356 3.770 0 50 CHAA Cc1ccc(C)c(C(O)(C(F)(F)F)C(F)(F)F)c1 158097 OQOULCPVNZYDHV-UHFFFAOYSA-N 272.188 3.616 0 50 CHAA COc1ccc(CC(=O)N(Cc2ccccc2)C(C)C)cc1 209999 XXZBZQLVWSUCLM-UHFFFAOYSA-N 297.398 3.675 0 50 CHAA Brc1cc2ccccc2c(Br)n1 331133 JXDSEHLVLUASEI-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA in-vitro O=C(NCc1ccccc1Cl)Nc1cccc(F)c1 400194 FEQLXYYWRGOZBV-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA COc1ccc([C@H]2NN=C(Cc3ccccc3)S2)cc1 432736 UDFIBZFTDDZRKT-INIZCTEOSA-N 284.384 3.586 0 50 CHAA Cc1ccccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1 454816 AURDGUWNDPMPGR-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA COc1ccc(C(=O)Nc2ccccc2)cc1Cl 2868502 HOIKIUBSUHYLAN-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA CCCCC[C@@H](C)OC(=O)c1ccccc1C(=O)O 3080852 NTIWNFLUZQSLDR-LLVKDONJSA-N 264.321 3.510 0 50 CHAA in-vitro O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1 3449578 RJRZZCZOCLEABA-UHFFFAOYSA-N 279.261 3.635 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 4074068 ULAADVBNYHGIBP-FQBWVUSXSA-N 286.415 3.912 0 50 CHAA biogenic,in-vitro O=C(Nc1ccc(NCc2ccccn2)cc1)c1ccco1 4841443 NFMQSFBTCHXXFS-UHFFFAOYSA-N 293.326 3.539 0 50 CHAA Cc1ccccc1NS(=O)(=O)Cc1ccccc1Cl 6416190 XQIBWWCGTFHVPW-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA CC(C)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 9230412 ZKBMAOVHIGLPAN-UHFFFAOYSA-N 297.358 3.925 0 50 CHAA CCc1ccc(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18067167 CRZRTICXYDEWSY-BETUJISGSA-N 260.381 3.759 0 50 CHAA O[C@H]1CCCCC23C=CCC2(CC=C3)CCCC[C@H]1O 34057400 RHUCTWZXTJUVSA-KNXWPPODSA-N 276.420 3.735 0 50 CHAA CCc1nc(NCc2cccnc2)c2cc(CC)sc2n1 41090111 KKAAIHJRNIVNNM-UHFFFAOYSA-N 298.415 3.823 0 50 CHAA O[C@@]12CC=CC[C@@]1(O)CCCCCCCCCC2 43198591 QHAYDKMWMYTXND-HOTGVXAUSA-N 252.398 3.713 0 50 CHAA CCCCCc1ccc(NC(=O)NC[C@H]2CCOC2)cc1 43551802 VGAPFSLZUHQXKR-OAHLLOKOSA-N 290.407 3.577 0 50 CHAA Cc1ccc(C(F)(F)F)cc1I 59792133 ZRLVXVHZQHJOQQ-UHFFFAOYSA-N 286.034 3.618 0 50 CHAA in-vitro CC[C@H](Nc1ccccc1)c1nc(C)nn1-c1ccccn1 65429212 VATOBHBMJVAYNI-HNNXBMFYSA-N 293.374 3.534 0 50 CHAA OC1=Nc2c(cnn2C2CCCC2)[C@@H](c2ccc(O)cc2)C1 71282275 CFLLZXINLNHMKQ-CQSZACIVSA-N 297.358 3.827 0 50 CHAA Cc1nc([C@@H](C)N(C)C(=O)c2ccsc2)c(C)s1 82138661 VIBRUHPMTNTHAX-MRVPVSSYSA-N 280.418 3.655 0 50 CHAA COC(=O)c1cc(Cl)cc(-c2cccs2)c1 97757018 JQVMAPZABIMUHD-UHFFFAOYSA-N 252.722 3.855 0 50 CHAA Cc1nc(CCN2CCCC[C@@H]2c2nccs2)cs1 120228581 OXATXAWXFYHIKJ-CYBMUJFWSA-N 293.461 3.678 0 50 CHAA CC1(c2cccc(Br)c2)CCC(N)CC1 163217612 UBTOWILUIOYGQL-UHFFFAOYSA-N 268.198 3.608 0 50 CHAA CN(CCNc1nc2ccccc2o1)Cc1ccc(F)cc1 170652390 WJCHCPAJEVXYEK-UHFFFAOYSA-N 299.349 3.511 0 50 CHAA Cc1ccc([C@H](C)N[C@H](C)C[C@@H](O)c2cccs2)o1 221691613 JHFUIFVJLHGYIY-KGYLQXTDSA-N 279.405 3.812 0 50 CHAA Cc1nc([C@H]2CCCN2C(=O)N(C)C2CCCC2)cs1 241383225 MTKMOZCWXVZRNU-CQSZACIVSA-N 293.436 3.583 0 50 CHAA FC(F)COCCSc1cccc2cccnc12 242106271 WIHRYUSYYYFHQD-UHFFFAOYSA-N 269.316 3.609 0 50 CHAA Cc1ccc2sc(N[C@H](CCO)c3ccco3)nc2c1 1650997115 STIDMNGFRLZXRE-LLVKDONJSA-N 288.372 3.733 0 50 CHAA CC(C)c1nc2ccc(-n3ccnc3C3CC3)cc2[nH]1 1775981829 IWFSUJJZCLPFPF-UHFFFAOYSA-N 266.348 3.749 0 50 CHAA Cc1nc2cc(-c3ccnc4[nH]ncc34)ccc2s1 1857738991 HXSHGSCNDWCISC-UHFFFAOYSA-N 266.329 3.543 0 50 CHAA C[C@H](c1ccc(-c2cnc3cnccn23)cc1)N1CCCC1 2100473487 NBDURGYDJPIOED-CQSZACIVSA-N 292.386 3.553 0 50 CHAA CC[C@H](COC)n1cc(-c2ccc(C(F)(F)F)cc2)nn1 2325822522 AGJMLSFEVNTSJB-GFCCVEGCSA-N 299.296 3.561 0 50 CHAA C[C@H]1C[C@@H]1CN(C)C(=O)c1cc2c(s1)CC(C)(C)C2 2325873773 SWEYEDKILHIWHS-CMPLNLGQSA-N 277.433 3.601 0 50 CHAA C[C@H](N=c1[nH]c2cc(Cl)ccc2n1C)c1ccccc1 2325874561 RPEATFSFJHMPIQ-NSHDSACASA-N 285.778 3.822 0 50 CHAA Cc1cc(C)c(NC(=O)Nc2ccccc2)c(C)n1 141270 VNZLLQUPKVDAIC-UHFFFAOYSA-N 255.321 3.651 0 50 CHAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(O)cc1 145880 ZSJWUXBVPSJEEO-UHFFFAOYSA-N 282.126 3.951 0 50 CHAA COc1ccc(C)cc1NC(=O)CCc1ccccc1 209682 MPQNNRMRVDHRAK-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA CCc1ccc([C@H](C)NC(=O)Cc2ccccc2)cc1 295682 KNZVTYOKQQWEBY-AWEZNQCLSA-N 267.372 3.669 0 50 CHAA O=C(Nc1ccccc1Oc1ccccc1)c1cnccn1 418318 XVWBWNNYBVXVGF-UHFFFAOYSA-N 291.310 3.521 0 50 CHAA COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1 440135 AXBXNMCQQKTCRW-UHFFFAOYSA-N 274.295 3.787 0 50 CHAA Cc1ccc(NC(=O)CCCOc2ccccc2)cc1 1779420 RJPRUBYMKIKZQD-UHFFFAOYSA-N 269.344 3.793 0 50 CHAA O=C(O)c1ccc(COc2ccc(Cl)cc2)cc1 2555905 RCEYSQYPPMHENR-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA CCOc1ccc(OCCCN2C[C@@H](C)C[C@@H](C)C2)cc1 2825073 CBACYGAANQKZQR-IYBDPMFKSA-N 291.435 3.832 0 50 CHAA Cc1cc(Cl)ccc1OCCCN1CCCCC1 2932289 IXGZYOBTCPBJQM-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA CN(C)c1ccc([C@H](O)c2ccc(O)cc2)c2ccccc12 4773365 KBTUULHPOBAVOQ-LJQANCHMSA-N 293.366 3.693 0 50 CHAA COc1ccc(CN[C@H]2CCCc3ccccc32)cc1OC 4891816 MXBNOXVVADBBNM-KRWDZBQOSA-N 297.398 3.871 0 50 CHAA CC[C@H](C)N1CCC[C@@H]1C(=O)Nc1c(C)cc(C)cc1C 4893740 SFUWCNMJJPKLAD-JKSUJKDBSA-N 288.435 3.813 0 50 CHAA C[C@H]1CCCC[C@@H]1NCCc1c[nH]c2ccccc12 4997017 VSGLJOVBAUZFSY-BBRMVZONSA-N 256.393 3.879 0 50 CHAA COc1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1 6897066 XYEBILFXZAYHRH-UHFFFAOYSA-N 299.223 3.504 0 50 CHAA CCOc1ccc(CNCc2ccco2)cc1Cl 10475369 PSLOSLSAQBXTLO-UHFFFAOYSA-N 265.740 3.622 0 50 CHAA Fc1ccc(N[C@@H]2CCCN(C3CCSCC3)C2)cc1 15063523 SOJPUUBHPRGZDQ-OAHLLOKOSA-N 294.439 3.598 0 50 CHAA CCC1=N[C@@H](c2ccccc2Cl)N(O)C1(C)C 19607516 BUIRTXSLMZIEIN-GFCCVEGCSA-N 252.745 3.673 0 50 CHAA COc1ccc(Cl)cc1CNCCc1ccccc1 19872393 GTZZDOCZOUOLEG-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1 64033450 RZGNTHQZYZRDDB-UHFFFAOYSA-N 284.359 3.595 0 50 CHAA O=C(O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1F 65354016 MFEASKHAYHUMIN-UHFFFAOYSA-N 294.665 3.543 0 50 CHAA in-vitro C[C@@H](NC(=O)/C=C/c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 107906810 XBXVJWLMSVDMJL-QYMUTTPFSA-N 269.388 3.641 0 50 CHAA CC(C)C1CCC(NC(=O)CCc2ccoc2)CC1 119395567 JQKLZKUQOJOQIR-UHFFFAOYSA-N 263.381 3.543 0 50 CHAA Nc1nc(-c2ccccc2)cn1NCc1cccc(Cl)c1 216961973 BMSMIUVAIMISTB-UHFFFAOYSA-N 298.777 3.529 0 50 CHAA C[C@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)[C@@H]1O 239305972 GGCLDJYYOISOSI-CTMNZFAUSA-N 281.399 3.705 0 50 CHAA COc1cc2c(NCc3cc(C)ccn3)ccnc2cc1F 338763072 QVYPORALIKEDFB-UHFFFAOYSA-N 297.333 3.698 0 50 CHAA CCOc1ccc(CN[C@@H](C)c2ccncc2Cl)cc1 421825067 LMJNPIGKJSWGAM-LBPRGKRZSA-N 290.794 3.985 0 50 CHAA CCC(C)(C)NC(=O)c1cc(-c2ccc(C)c(C)c2)[nH]n1 622294171 LRBCJJGQACRMBQ-UHFFFAOYSA-N 285.391 3.612 0 50 CHAA C=CC(=O)N[C@H]1C=C(c2ccc(Cl)cc2)CCC1 1875375998 LJOGEIUQRLXGBN-CQSZACIVSA-N 261.752 3.578 0 50 CHAA Cc1ccc(-c2nc(-c3cccnc3)no2)c(Cl)c1 91971 RFSDCIJVCUBNIF-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA Cc1ccc(-c2nnc(-c3cccc(F)c3)o2)cc1 188994 ZJEPRWHYIHNIFR-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA Cc1ccc(NC(=O)CCOc2ccccc2C)cc1F 319229 PITGZDCLHSSKOK-UHFFFAOYSA-N 287.334 3.850 0 50 CHAA Cc1nn(-c2ccccc2)c(C)c1[S@@](=O)c1ccccc1 358146 QNISIXSGLJJTGP-OAQYLSRUSA-N 296.395 3.656 0 50 CHAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2)c(C)c1 364834 VAYGVZMHMPXTDG-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA O=c1cc(-c2ccccc2F)nc(-c2ccccc2F)o1 509843 VXBQYYALNXGKQZ-UHFFFAOYSA-N 285.249 3.647 0 50 CHAA aggregator CN1CCC(NCC(c2ccccc2)c2ccccc2)CC1 2498478 FCEJCDHSTATKHQ-UHFFFAOYSA-N 294.442 3.502 0 50 CHAA CCc1cc(OCCNC2CCCC2)ccc1Cl 2845041 UOMUUOGJTPRTHV-UHFFFAOYSA-N 267.800 3.813 0 50 CHAA CCCNC(=O)OCCC12CC3CC(CC(C3)C1)C2 3894900 PKBZOZJLSKKRQZ-UHFFFAOYSA-N 265.397 3.729 0 50 CHAA O=C(NC1CCCCCC1)NC12CC3CC(CC(C3)C1)C2 4741283 NQFGLIWOPXHACZ-UHFFFAOYSA-N 290.451 3.977 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1nnc(C2CCCC2)s1 5092289 ZMCDDUWWYDKLFI-ZHACJKMWSA-N 299.399 3.848 0 50 CHAA COc1cccc2c(C)cc(S[C@@H](C)C(C)=O)nc12 11907528 LKIFWCZHTBJDEW-NSHDSACASA-N 275.373 3.621 0 50 CHAA O=C(Cc1ccccc1Cl)NCCC1=CCCCC1 13744774 FFIPXAPJPSLQNN-UHFFFAOYSA-N 277.795 3.889 0 50 CHAA c1ccc([C@H]2CN3C(=N2)Sc2ccccc23)cc1 36387583 YGCWPCVAVSIFLO-GFCCVEGCSA-N 252.342 3.710 0 50 CHAA in-vitro COc1ccccc1-c1nncn1[C@H](C)c1ccccc1 67851677 PTRBXKQUSYLLCG-CYBMUJFWSA-N 279.343 3.563 0 50 CHAA OC1=Nc2c(cnn2C2CCCC2)[C@@H](c2cccc(O)c2)C1 71283133 WTQXEZWOQANDCS-CQSZACIVSA-N 297.358 3.827 0 50 CHAA CCCCc1ccc(-c2cn(Cc3ccncc3)nn2)s1 92077184 KEHIESWYZOOQOL-UHFFFAOYSA-N 298.415 3.793 0 50 CHAA CN(Cc1ccncc1)C[C@]1(c2ccccc2)CC1(C)C 97679874 IMXZNFFBZJNWLL-IBGZPJMESA-N 280.415 3.881 0 50 CHAA Cc1nc(-c2ccc(Br)cc2)sc1C=O 196563962 ZFHYWTPSCWCVSQ-UHFFFAOYSA-N 282.162 3.694 0 50 CHAA CC(=O)c1cc(F)c(Br)c(Br)c1 263622739 ALABKKURLZTPFW-UHFFFAOYSA-N 295.933 3.553 0 50 CHAA CO[C@@H](C)c1cccc(NC(=O)NCC[C@H]2CC2(F)F)c1 621419157 WPBKTSDRZQRPKY-JQWIXIFHSA-N 298.333 3.561 0 50 CHAA Cc1ccc(-c2cccc(CN(C)Cc3cc[nH]n3)c2)o1 670456223 DCUKNZBINOOOTL-UHFFFAOYSA-N 281.359 3.610 0 50 CHAA c1ccc(CN2CCC(c3nc(C4CCC4)no3)CC2)cc1 680696276 QNSIJQHQMMBXAA-UHFFFAOYSA-N 297.402 3.717 0 50 CHAA CCOC(C)(C)c1nc(C)nn1-c1ccc(Cl)cc1 823293745 OJFDNJWZOMQMOU-UHFFFAOYSA-N 279.771 3.501 0 50 CHAA C[C@@H](NC(=O)c1ccccc1OC(F)F)C1=CCCCC1 825703747 CPRBXVXDUZZCJJ-LLVKDONJSA-N 295.329 3.907 0 50 CHAA FCc1ccc(Br)c(C(F)(F)F)c1 1563591723 IKUJKIZTVAOJDE-UHFFFAOYSA-N 257.024 3.937 0 50 CHAA CNc1ccc(C(=O)N(C)c2ccc(C(C)(C)C)cc2)nc1 1583099940 DCVYNIJGOSBHRJ-UHFFFAOYSA-N 297.402 3.697 0 50 CHAA c1cc(-c2ccc(CN3CCc4nocc4C3)cc2)cs1 1875356277 NHMYZGVVHZYXPQ-UHFFFAOYSA-N 296.395 3.961 0 50 CHAA Cc1ccccc1C(=O)N1CCCc2ccccc21 84548 SRCUDAZOLJXOLJ-UHFFFAOYSA-N 251.329 3.588 0 50 CHAA Cc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1 182736 JAWJYPSOUVXIGQ-KRWDZBQOSA-N 262.356 3.711 0 50 CHAA O=C(Nc1ccc(Br)cc1)OCc1ccco1 397347 HSZQFDJPQVGVEE-UHFFFAOYSA-N 296.120 3.791 0 50 CHAA c1ccc(C2=C(c3ccccc3)N3CCN=C3S2)cc1 442822 AHUGRPRBBLPQIN-UHFFFAOYSA-N 278.380 3.931 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(N(C)C)cc2)c(Cl)c1 458133 QYTRFNLNSRYWIM-UHFFFAOYSA-N 288.778 3.967 0 50 CHAA Cc1cc(C)cc(C(=O)NC2C3CC4CC(C3)CC2C4)c1 512865 BSQBATKONDIUJS-UHFFFAOYSA-N 283.415 3.858 0 50 CHAA COCc1nc2ccccc2n1Cc1ccccc1Cl 572621 VCPQEZCJGMTSAY-UHFFFAOYSA-N 286.762 3.884 0 50 CHAA CSc1ccccc1C(=O)Nc1cccc(C)c1 582048 JEMCBSCZIZTMFF-UHFFFAOYSA-N 257.358 3.969 0 50 CHAA CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 3515438 XPXICUHHVOFFKV-CQSZACIVSA-N 297.354 3.604 0 50 CHAA COc1ccc2ccccc2c1CNCc1ccncc1 4413608 JAILOLJVXPMFSB-UHFFFAOYSA-N 278.355 3.533 0 50 CHAA CC(C)(C)C(=O)C(=O)Oc1ccc(-c2ccccc2)cc1 4542406 GNETUJZATVDKSO-UHFFFAOYSA-N 282.339 3.874 0 50 CHAA CC[C@@H](C)c1ccc(NC(=O)NCc2ccncc2)cc1 6699295 ZNNUFCMVORSFTH-CYBMUJFWSA-N 283.375 3.917 0 50 CHAA CC(C)COc1ccccc1NC(=O)c1ccco1 8723009 KJIMATTYZBNSAS-UHFFFAOYSA-N 259.305 3.567 0 50 CHAA C[C@H]1CN(CCSc2ccc(Cl)cc2)C[C@H](C)O1 20168318 YGSDISOYYPDMDD-RYUDHWBXSA-N 285.840 3.541 0 50 CHAA Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1 145415923 IZDXMEGQUIJBCN-UHFFFAOYSA-N 260.362 3.827 0 50 CHAA Cc1ccc(C)c(CSc2nc3nc(C)cc(C)n3n2)c1 217117 ZFNYAEGHLMFZPZ-UHFFFAOYSA-N 298.415 3.650 0 50 CHAA Oc1c(Br)cc(Cl)cc1Br 397592 WYZQOLPTPZDTIF-UHFFFAOYSA-N 286.350 3.571 0 50 CHAA biogenic,in-vitro COc1cc(-c2ccc3cc[nH]c3c2)cc(OC)c1OC 34526555 LDVPIXREYWWCKS-UHFFFAOYSA-N 283.327 3.861 0 50 CHAA CSc1cccc(-c2ncccc2C(=O)N2CCCC2)c1 97137120 KORLPPQXONNIOT-UHFFFAOYSA-N 298.411 3.707 0 50 CHAA COCc1cc(-c2cc(C)cc(C(C)(C)C)c2)ncn1 97475576 BHYMKCBYLIEGPU-UHFFFAOYSA-N 270.376 3.896 0 50 CHAA O=C(Nc1ccncc1)N1CCCC[C@H]1Cc1ccccc1 299678598 QSCKRUIPBWUQJC-KRWDZBQOSA-N 295.386 3.711 0 50 CHAA C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)c1cnccn1 185127170 QTELKLQIJRBXIV-QMMMGPOBSA-N 290.779 3.860 0 50 CHAA CCc1nc(N[C@H](C)c2cncs2)c2ccsc2n1 1333811183 BBVHYMFJZKKKGE-MRVPVSSYSA-N 290.417 3.883 0 50 CHAA O=C1c2ccccc2SCc2c1ccc(F)c2F 1083806360 NDIAEKBJODOUBP-UHFFFAOYSA-N 262.280 3.802 0 50 CHAA COc1c(C)cc(-c2nccc(C(F)(F)F)n2)cc1C 1250462788 KDNMOYSUFWTBFV-UHFFFAOYSA-N 282.265 3.788 0 50 CHAA CC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1 258536 VNFRJOYZSFIBAN-ZHACJKMWSA-N 265.312 3.541 0 50 CHAA C[C@@H](Nc1ncc(F)c(N2CCCC2)n1)C1=CCCCC1 1529168052 UZFPTICTYDFHHW-GFCCVEGCSA-N 290.386 3.517 0 50 CHAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C)cc1C 13328699 YBNURJJVZHLSPH-LBPRGKRZSA-N 286.375 3.653 0 50 CHAA Cn1ncnc1CNc1cccc(-c2cccc(Cl)c2)c1 240551379 GTGOAOHMUBGALC-UHFFFAOYSA-N 298.777 3.748 0 50 CHAA CC[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1 1650847058 FXDOCGSBMQQCGG-CQSZACIVSA-N 292.386 3.633 0 50 CHAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1 6730609 DHUJCFGQPBNYPE-UHFFFAOYSA-N 259.136 3.621 0 50 CHAA C[C@H]1C[C@H](C)CC[C@@H]1NC[C@@H](O)c1ccc(Cl)cc1 226183333 WEBSLYFGILFDTQ-GUYJKWIASA-N 281.827 3.788 0 50 CHAA O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)C12CC1C2 2325897637 BKPPDQIOVBCZJE-UHFFFAOYSA-N 280.327 3.568 0 50 CHAA COc1ccc(-c2nc3cc(N)ccc3o2)cc1Cl 123049 MOVYURSWPJPGTK-UHFFFAOYSA-N 274.707 3.739 0 50 CHAA COc1ccc(Nc2ncc(C(=O)O)c3ccccc23)cc1 269747 OZVINBSCSRJWHN-UHFFFAOYSA-N 294.310 3.685 0 50 CHAA COc1cc(OC)cc(C(=O)Nc2cc(C)ccc2C)c1 362105 MFJPQFGBZHLTLI-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 380194 PCAOGFQYUBJMPE-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA c1ccc(CCNc2nc(-c3ccncc3)cs2)cc1 613465 SSRGJFSMAXXSSH-UHFFFAOYSA-N 281.384 3.860 0 50 CHAA O=C(Cc1ccc(Cl)c(Cl)c1)Nc1nccs1 1054973 MHBBSGWHONRJOW-UHFFFAOYSA-N 287.171 3.631 0 50 CHAA CCCOc1cccc(-c2nc3ccccc3c(=O)o2)c1 2312705 RCNNBYLXDOTAEG-UHFFFAOYSA-N 281.311 3.644 0 50 CHAA CC(=O)c1sc(SCCOc2ccccc2)nc1C 2488810 ZTVVEQXQBOATSI-UHFFFAOYSA-N 293.413 3.825 0 50 CHAA CSc1ccccc1NC(=O)Cc1ccccc1F 3427677 WAQADDZWTQWKGT-UHFFFAOYSA-N 275.348 3.729 0 50 CHAA Cc1cc(NC(=O)C2CCC(C(C)(C)C)CC2)no1 6690870 CRUSCWSCZVXABT-UHFFFAOYSA-N 264.369 3.774 0 50 CHAA CC[C@H](NC(=O)c1cccc(OC)c1OC)c1ccccc1 6700431 XIKXWVLUTHYKHO-HNNXBMFYSA-N 299.370 3.585 0 50 CHAA CCCCN(C)Cc1c(C)nc2ccc(C)cc2c1O 8579176 UKCSBMUWCSUAGT-UHFFFAOYSA-N 272.392 3.789 0 50 CHAA Brc1cccc(-c2noc(C3CCC3)n2)c1 109474446 AELQNKVTTBXYRB-UHFFFAOYSA-N 279.137 3.767 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1C 10772931 OERNQUPFCZEUBS-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA NC[C@H]1Cc2cc(F)cc(-c3ccc4occc4c3)c2O1 67871437 DOXAAVINIXLGKF-CQSZACIVSA-N 283.302 3.501 0 50 CHAA Cc1nc2ccccc2n1CCCN1CCCC[C@@H]1C 20857527 PAENHBPIMHCBDP-AWEZNQCLSA-N 271.408 3.609 0 50 CHAA CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C 1530814 LEBVLXFERQHONN-MRXNPFEDSA-N 288.435 3.897 0 50 CHAA biogenic,fda CC(C)c1noc([C@H]2CCCN(Cc3ccsc3)C2)n1 215380548 IENCTNHKIATMOY-ZDUSSCGKSA-N 291.420 3.634 0 50 CHAA CCC[C@H](C)CC(=O)O[C@@H]1[C@H]2CCCO[C@@H]2C1(C)C 241719920 QQTJOSWBPLPJFT-NZBPQXDJSA-N 268.397 3.560 0 50 CHAA c1ccc2c(-c3nccn3CCN3CCCC3)cccc2c1 71761548 HDIGZQUJXQTDTD-UHFFFAOYSA-N 291.398 3.799 0 50 CHAA C[C@H](c1ccc(-c2n[nH]c3ncccc23)cc1)N1CCCC1 426511850 XSNAAUHRMNONOC-CYBMUJFWSA-N 292.386 3.782 0 50 CHAA COC(=O)c1cc(-c2ccccc2Cl)ccc1F 97757032 ZTJAAAYJSLMXQQ-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA c1ccc(C[C@H]2COC(c3ccc4ccccc4n3)=N2)cc1 642814101 DYPJONUSIRRGAX-INIZCTEOSA-N 288.350 3.623 0 50 CHAA COc1ccnc(CSCC[C@@H]2C[C@H]2C2CC2)c1OC 1875332623 BCSCACFDJUCFEO-OLZOCXBDSA-N 293.432 3.768 0 50 CHAA O=C(Nc1ccccc1)c1cc(-c2ccc(F)cc2)no1 1350772976 HFUZPRBDDZNGFM-UHFFFAOYSA-N 282.274 3.733 0 50 CHAA c1ccc(-c2nc(CO[C@H]3CCCc4c[nH]nc43)co2)cc1 190165740 CLJHWFUTBULGLP-HNNXBMFYSA-N 295.342 3.659 0 50 CHAA CCc1cccc(C)c1NC(=O)c1c(CC)noc1C 13326565 RQNJPKNJVZMMQM-UHFFFAOYSA-N 272.348 3.669 0 50 CHAA Cc1cc(C)c2nc(C)cc(Br)c2c1 32099877 ZLLFZRRHKAPRNV-UHFFFAOYSA-N 250.139 3.923 0 50 CHAA in-vitro C[C@H]1CC[C@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 2325772708 SVXHIKVMOIVFTM-LRDDRELGSA-N 278.359 3.854 0 50 CHAA C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 126136 PTFMGAMWYMRCPQ-NSHDSACASA-N 259.736 3.831 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1 369244 FZWPSRMLJHPONS-KRWDZBQOSA-N 297.354 3.685 0 50 CHAA COc1ccc(NC(=O)NCc2cccc(Cl)c2)cc1 401732 XZQTZJNGVQGJEL-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA CC(C)c1ccccc1NC(=O)COc1ccc(C=O)cc1 468177 ULEJZBZGQNGIEW-UHFFFAOYSA-N 297.354 3.640 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2OCCc3ccccc32)cc1C 528447 UJRWQUIYKYEMAE-QGZVFWFLSA-N 281.355 3.556 0 50 CHAA CCCCOC(=O)c1ccc(NCc2cccnc2)cc1 2812038 YCLLJLVGWRIPDY-UHFFFAOYSA-N 284.359 3.651 0 50 CHAA COc1cc(C)ccc1OCCCCNCc1ccccc1 2824091 SXNLWWSZNPDTEX-UHFFFAOYSA-N 299.414 3.952 0 50 CHAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)s2)c1 4070273 HDSHZLZMDAJJQD-UHFFFAOYSA-N 279.748 3.856 0 50 CHAA Cc1cccc(C(=O)Nc2ccnn2Cc2cccs2)c1 7793901 DFTZSHWXWCTGCW-UHFFFAOYSA-N 297.383 3.554 0 50 CHAA CC(C)CCOc1ccc(NC(=O)c2ccncc2)cc1 8561846 RKYVPXLCXLQHMT-UHFFFAOYSA-N 284.359 3.759 0 50 CHAA Cc1ccc(NC(=O)C[C@H](C)n2nc(C)c(C)c2C)cc1 8714554 RNVGPYDPTWYZCG-LBPRGKRZSA-N 285.391 3.707 0 50 CHAA O=C(Nc1ccccc1Cl)[C@@H]1COc2ccccc2C1 8843807 HHEQSTUGQRYVAO-LBPRGKRZSA-N 287.746 3.530 0 50 CHAA Cc1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10367231 IRWIMDFQXWYMIQ-UHFFFAOYSA-N 294.398 3.843 0 50 CHAA Cc1cc(N2C[C@@H](C)O[C@H](C)C2)nc2cc(Cl)ccc12 23634043 UFTLNSZNMDEGGD-VXGBXAGGSA-N 290.794 3.810 0 50 CHAA Cc1cccc(C)c1OCc1ccc(C(=O)O)cc1 2536624 BESKEYBHECGTNW-UHFFFAOYSA-N 256.301 3.581 0 50 CHAA Cc1cc(C(=O)NC2CCCCCC2)sc1C 2731036 SWGVBEKTEJOGID-UHFFFAOYSA-N 251.395 3.818 0 50 CHAA Cc1cccc([C@H]2CCCN(C(=O)c3ccoc3)C2)c1 77323363 VDZSTBCLIVRJII-HNNXBMFYSA-N 269.344 3.608 0 50 CHAA CC[C@@H]1CC(=O)c2ccccc2N1C(=O)OC(C)(C)C 238299730 DIJCRCUSKIIGOD-LLVKDONJSA-N 275.348 3.793 0 50 CHAA Cc1nc(CCN2CC[C@@H]2c2ccc(F)cc2)cs1 244701179 KBPKCDYTUSBBHN-OAHLLOKOSA-N 276.380 3.580 0 50 CHAA Cc1ccc(CN(C)C(=O)Nc2ccc3c(c2)CCC3)nc1 252500254 SQDDRLJIBNZJHI-UHFFFAOYSA-N 295.386 3.543 0 50 CHAA COc1ccc(N)cc1-c1ccc(C(F)F)s1 1875339866 AUWOMJWGZAGETO-UHFFFAOYSA-N 255.289 3.944 0 50 CHAA C[C@@H]1CCN1C(=O)c1cccc(-c2cccc(F)c2)c1 952984033 SUHAKJBKUZUROO-GFCCVEGCSA-N 269.319 3.727 0 50 CHAA Cc1cc(C)c(NC(=O)/C=C/c2ccco2)c(C)c1 310039 HVMAATQPQQAMAU-VOTSOKGWSA-N 255.317 3.857 0 50 CHAA COc1nc2ccccc2cc1-c1nccn1C(C)C 1875247252 HPAKJMJCAJSEOC-UHFFFAOYSA-N 267.332 3.688 0 50 CHAA O=C([C@@H](Cc1ccccc1)n1cccc1)N1CCCCCC1 5055301 SZYIAAQXOVZXAH-GOSISDBHSA-N 296.414 3.675 0 50 CHAA COc1ccc(Cl)cc1C(=O)N[C@@H](C)C(C)(C)C 12381110 OREJPQQMXJLMCL-VIFPVBQESA-N 269.772 3.513 0 50 CHAA O=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12404825 DPLDBZKECUWDOR-UHFFFAOYSA-N 274.128 3.815 0 50 CHAA CC(C)(C)c1nnc(NC(=S)Nc2ccccc2)s1 13545055 DAIZSDINGBOXEC-UHFFFAOYSA-N 292.433 3.645 0 50 CHAA CC[C@@H]1CN(Cc2ccccc2)Cc2cc(OC)ccc2O1 14963525 QYNGAKLFTHDZQR-QGZVFWFLSA-N 297.398 3.868 0 50 CHAA Cc1ncccc1CN1CCC(Cc2ccccc2)CC1 19884250 INWGFECFPHNPMQ-UHFFFAOYSA-N 280.415 3.845 0 50 CHAA C[n+]1ccc(/C=C\c2c(Cl)cccc2Cl)cc1 4582354 CPOCPAYGOVJKIF-WAYWQWQTSA-N 265.163 3.988 0 50 CHAA CC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2 4865627 HQSUWYUQLRRQGL-UHFFFAOYSA-N 295.404 3.700 0 50 CHAA CCc1nc(NC(=O)C[C@H]2CCO[C@H](CC)C2)sc1C 330787907 PVMYJXFRAUUZMO-NWDGAFQWSA-N 296.436 3.548 0 50 CHAA CCOc1ccc(N[C@H](C)c2nc3ccccc3n2C)cn1 124919559 YALIMHVFHSRWSB-GFCCVEGCSA-N 296.374 3.540 0 50 CHAA COc1c(Cl)cccc1NC(=O)NC1CCCCC1 397030 BIMUPYDNAXKXCS-UHFFFAOYSA-N 282.771 3.803 0 50 CHAA O=C(NC1CCCCC1)c1cccc2ccccc12 409094 RIFDEYZNUXHVFN-UHFFFAOYSA-N 253.345 3.902 0 50 CHAA Cc1cc(F)ccc1-c1cc(CO)ccc1Cl 2325843933 UBYNSVZCJGSEKT-UHFFFAOYSA-N 250.700 3.947 0 50 CHAA CCC1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1 182558 LMKHMHFWSATOFO-UHFFFAOYSA-N 290.426 3.917 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1Cl 317747 FYADFYXNFHKCBK-UHFFFAOYSA-N 288.778 3.967 0 50 CHAA CC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1 363221 PZAJNDXVYSWXSI-UHFFFAOYSA-N 281.355 3.851 0 50 CHAA CCc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 376418 MFFBACQOXKNUJX-UHFFFAOYSA-N 293.322 3.608 0 50 CHAA Clc1ccccc1-c1nnnn1-c1ccccc1Cl 406344 PSPPYZBYTIBZCK-UHFFFAOYSA-N 291.141 3.636 0 50 CHAA O=C(CSc1ccc(Cl)cc1)NC1CCCCC1 450042 ZBOXQYAUFYDJLN-UHFFFAOYSA-N 283.824 3.881 0 50 CHAA OCc1cc(Cl)ccc1OCc1cccc(F)c1 474389 FPRUVDBNMSACTL-UHFFFAOYSA-N 266.699 3.550 0 50 CHAA CC(C)=CCOc1ccc2c(C)cc(=O)oc2c1C 616588 CFFXIVLRWQIMSJ-UHFFFAOYSA-N 258.317 3.755 0 50 CHAA biogenic Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3C)n2)cc1 732377 HAUHTHBIRXOQNZ-UHFFFAOYSA-N 292.338 3.854 0 50 CHAA CC(C)OC(=O)c1cccc(-c2ccc(N)cc2)c1 2528970 DPKYJGXTSUUQPS-UHFFFAOYSA-N 255.317 3.501 0 50 CHAA COc1cccc(Cl)c1-c1nccc2ncccc12 2356164165 HRLVFKRKQYJPNF-UHFFFAOYSA-N 270.719 3.959 0 50 CHAA O=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F 109612163 NSWPERXXSPCRCT-UHFFFAOYSA-N 261.001 3.878 0 50 CHAA Cc1ccc([C@H](O)c2ccc(Cl)c(F)c2)cc1 4242517 KQJJDUMRMOLNEM-AWEZNQCLSA-N 250.700 3.869 0 50 CHAA CC(C)(C)OC(=O)Nc1cccc([C@@H]2CCCCN2)c1 22015198 MCNCIBIOWUZPQL-AWEZNQCLSA-N 276.380 3.848 0 50 CHAA C[C@@H](Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1 3017399 VLDWDWRZHBBJLU-SSDOTTSWSA-N 284.146 3.506 0 50 CHAA Cc1cccc2c1CN(C(=O)NC1C[C@H]3CC[C@H](C1)C3)CC2 1471425718 QLFWQOOUCWNZQE-GJZGRUSLSA-N 298.430 3.641 0 50 CHAA Cc1nc(-c2ccc(C(=O)N3CCC[C@@H]4C[C@H]43)cc2)cs1 585082270 VDFHEHADOPCIIA-GDBMZVCRSA-N 298.411 3.743 0 50 CHAA Cc1cccc2nc(N3CCC[C@H](OC(F)F)C3)sc12 684580690 YOPXSCSNKFVHNF-JTQLQIEISA-N 298.358 3.813 0 50 CHAA Cc1nc2ccccc2nc1CSCC[C@@H]1CCCO1 190004379 LXWHODQYVFKWHU-ZDUSSCGKSA-N 288.416 3.741 0 50 CHAA CC(C)[C@H](NC(=O)c1cc(C2CCCCC2)[nH]n1)C1CC1 1630017517 WZLMFBRQIKTQTL-INIZCTEOSA-N 289.423 3.622 0 50 CHAA O=C1S/C(=C/c2ccccc2O)C(=O)N1c1ccccc1 13382183 SADWUPZOBYHAAM-GXDHUFHOSA-N 297.335 3.633 0 50 CHAA Cc1cc(NC(=O)CCC2CC2)n(C2CCCCC2)n1 19741290 ZQGSOTRMBNYTBY-UHFFFAOYSA-N 275.396 3.825 0 50 CHAA CC(C)(C)OC(=O)N1CCC(=C(F)Br)CC1 166354997 IHKPJXGJMVFODG-UHFFFAOYSA-N 294.164 3.593 0 50 CHAA CC(C)(C)C1CCN(C(=O)Nc2ccncc2F)CC1 253420313 WGPIHMPPASZUCK-UHFFFAOYSA-N 279.359 3.511 0 50 CHAA C[C@H]1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1 18276509 BXLKPLDFHGMOBF-JTQLQIEISA-N 296.395 3.776 0 50 CHAA O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1 19898949 XSROJBUXQRZBNF-RVDMUPIBSA-N 295.363 3.923 0 50 CHAA Cc1nnsc1CN(Cc1cccc(F)c1)C1CCC1 932406354 RJMRWXULLASENZ-UHFFFAOYSA-N 291.395 3.540 0 50 CHAA Clc1cnccc1SCc1ccc2c[nH]nc2c1 2325855924 VCZDKGMMDJLQLK-UHFFFAOYSA-N 275.764 3.904 0 50 CHAA COc1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 121333 HCVYUDNPZQUVRH-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA COc1ccc(Nc2ccnc3ccccc23)cc1 175584 XEXJCSNBUIARJF-UHFFFAOYSA-N 250.301 3.987 0 50 CHAA C[C@@H](C(=O)c1ccc2ccccc2c1)N1CCCCC1 276783 YLISMJLDNINCNW-AWEZNQCLSA-N 267.372 3.897 0 50 CHAA O=C(O)c1ccc(COc2cccc(Cl)c2Cl)o1 373418 DGUXQMFHNWGUES-UHFFFAOYSA-N 287.098 3.864 0 50 CHAA in-vitro O=C1O[C@H](c2ccccc2)Nc2ccc(Cl)cc21 410038 AURCZBXKBFKGMZ-CYBMUJFWSA-N 259.692 3.621 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2ccc(OC)cc2)cc1 451106 XRYZQOIBUPIIEC-CYBMUJFWSA-N 299.370 3.585 0 50 CHAA CCc1ccc(-n2c(S)nnc2-c2ccc(F)cc2)cc1 610500 BJXCUWCAOYTKSW-UHFFFAOYSA-N 299.374 3.925 0 50 CHAA CCOC(=O)C(C)(C)Oc1cc(C)ccc1C(C)C 1460000 PXKIRIKJDIMOJI-UHFFFAOYSA-N 264.365 3.839 0 50 CHAA COc1ccc(-c2cc3ccccc3[nH]2)cc1OC 1519043 PMXYCPOAEXWDOA-UHFFFAOYSA-N 253.301 3.852 0 50 CHAA Cc1ccccc1OCCCCc1c(C)n[nH]c1C 2497227 DZCFNBAWAYRPRG-UHFFFAOYSA-N 258.365 3.737 0 50 CHAA CCC(C)(C)c1ccc(O)c(-c2csc(N)n2)c1 2533982 ROMKLDLSOZMHMF-UHFFFAOYSA-N 262.378 3.786 0 50 CHAA in-vitro CCn1ncc(C(=O)Nc2ccccc2C(C)(C)C)c1C 2761252 JZMCNNLEYGVWFX-UHFFFAOYSA-N 285.391 3.761 0 50 CHAA COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2nccc2N1 2774941 HBCXWEXMERAVIT-ZYHUDNBSSA-N 297.280 3.552 0 50 CHAA CCCCNCCOCCOc1ccc(Cl)c(CC)c1 2981058 FUZHYIWLQSHTFL-UHFFFAOYSA-N 299.842 3.688 0 50 CHAA c1ccc2cc(OCCCCNC[C@H]3CCCO3)ccc2c1 3000855 FONWJGNXLRJIPB-LJQANCHMSA-N 299.414 3.767 0 50 CHAA CC(=O)Nc1cc(Cl)ccc1OCc1ccccc1 4820756 IVPUEIYHQBELSA-UHFFFAOYSA-N 275.735 3.877 0 50 CHAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F 4858569 WJSWYBJLIQQADD-UHFFFAOYSA-N 291.578 3.860 0 50 CHAA Cc1cc(Cl)cc(C)c1OCCN1CCCCC1 5005194 FCBDVUHWAAMJFJ-UHFFFAOYSA-N 267.800 3.822 0 50 CHAA COc1ccc(CCc2nc(-c3cccs3)no2)cc1 6702006 WEHWMGGFDWRBAO-UHFFFAOYSA-N 286.356 3.592 0 50 CHAA O=C(c1cc2c(ccc3ccccc32)o1)N1CCCC1 6728863 JNRMWRIOLNPAGG-UHFFFAOYSA-N 265.312 3.822 0 50 CHAA Cc1cc(C(=O)Nc2nc(C(C)(C)C)cs2)c(C)o1 9502681 MWJLAIZSMKHFCN-UHFFFAOYSA-N 278.377 3.903 0 50 CHAA O[C@@H](CNCc1ccccc1C(F)(F)F)c1ccccc1 19872043 DAZHQEDFTALLLX-HNNXBMFYSA-N 295.304 3.529 0 50 CHAA Cc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1 26896949 XJXOZVKBZZJUHT-UHFFFAOYSA-N 276.752 3.792 0 50 CHAA in-vitro CC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1 35287431 SDHZUDDBCMQPPK-UHFFFAOYSA-N 277.242 3.932 0 50 CHAA CC(C)c1ccccc1O[C@H](C)C(=O)Nc1cccnc1 38757020 FXZGMHITFYOVMS-CYBMUJFWSA-N 284.359 3.611 0 50 CHAA CC(C)Oc1ccc(-c2cccc(N3CCNCC3)c2)cc1 41486681 YBAVLMUGPQMDKU-UHFFFAOYSA-N 296.414 3.550 0 50 CHAA Oc1ccc(-c2ccc(Br)cc2)c(O)c1 90549441 NYITVXFQTKCHLE-UHFFFAOYSA-N 265.106 3.527 0 50 CHAA in-vitro Cc1nc(N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2cccnc2n1 95352179 BJOQPYGWWIEKOR-FZKQIMNGSA-N 296.418 3.738 0 50 CHAA CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccsc1 170618293 ZLSNBLGYRRASIT-CYBMUJFWSA-N 290.413 3.897 0 50 CHAA CCCCS[C@H](C)C(=O)N1C[C@@H](C)CCC[C@@H]1C 170638713 ZPRQYCJUFYXYGB-MELADBBJSA-N 271.470 3.945 0 50 CHAA CN(Cc1cc(C2CCCCC2)no1)C[C@@H]1CCCCO1 244794692 QRRLJDHZKRKLIE-HNNXBMFYSA-N 292.423 3.723 0 50 CHAA CC[C@H](C)[C@@H](NCc1nccn1C)c1ccc(Cl)cc1 253417912 NIKWKRILYGAPOL-BLLLJJGKSA-N 291.826 3.951 0 50 CHAA C[C@@H]1C[C@@H]1c1noc([C@H]2CC(C)(C)Oc3ccccc32)n1 575029490 HWRQSSYGIRYCPT-WXHSDQCUSA-N 284.359 3.886 0 50 CHAA C[C@]12C[C@@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2 1772817038 FRGROCBLFGWWOC-RHSMWYFYSA-N 299.805 3.639 0 50 CHAA Cc1[nH]c2ccccc2c1NC(=O)CCCC1CC1 1875270395 DNNYUUCTLDLNHQ-UHFFFAOYSA-N 256.349 3.995 0 50 CHAA CO[C@@H](C)Cn1ccnc1-c1cccc(-c2cccnc2)c1 2356141236 ZIFLXCLNSYXAHV-AWEZNQCLSA-N 293.370 3.647 0 50 CHAA c1ccc(CSc2ncnc3sccc23)cc1 102234 GEIHZHQRXYKYAE-UHFFFAOYSA-N 258.371 3.984 0 50 CHAA Cc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)n1 153940 YHDYUTUHKMYDMG-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA COC1(c2cc(-c3ccccc3)nc(N)n2)CCCCC1 188889 CKNOIXVHHUOVAW-UHFFFAOYSA-N 283.375 3.532 0 50 CHAA COc1ccc(C(=O)c2ccc(Br)cc2)cc1 297123 VFMPCNWWYIQPCN-UHFFFAOYSA-N 291.144 3.689 0 50 CHAA in-vitro COc1ccc(C(=O)Sc2ccc(C)cc2)cc1 302146 OZSJZQZBUUDQQJ-UHFFFAOYSA-N 258.342 3.936 0 50 CHAA CCn1c(Cc2ccc(OC)cc2)nc2ccccc21 572407 RBNUUMIAJLDDOQ-UHFFFAOYSA-N 266.344 3.656 0 50 CHAA COc1ccccc1NC(=O)CCc1ccc(C)s1 4540266 FHVWEULAEDIEOL-UHFFFAOYSA-N 275.373 3.636 0 50 CHAA CC(C)=CCC[C@H](C)CCOC(=O)CN1CCCCC1 5515586 YNCRLJORIAPKTP-INIZCTEOSA-N 281.440 3.788 0 50 CHAA Cc1cc(C(=O)Nc2c(C)cccc2C(C)C)no1 5748163 GVMUUFOKSYOPHT-UHFFFAOYSA-N 258.321 3.667 0 50 CHAA CC[C@@H](C)Oc1ccc(C(=O)NCc2cccs2)cc1 10290361 XCVZGTYPAKWPCC-GFCCVEGCSA-N 289.400 3.855 0 50 CHAA CC(C)(C)c1ccc(CCC(=O)Nc2cccnc2)cc1 10370570 GUEYRJZFMFSKRD-UHFFFAOYSA-N 282.387 3.950 0 50 CHAA Cc1oc2c(c(C)cc3o/c(=N/O)c4c(c32)CCC4)c1C 13724147 ZHYAILTXCARHPD-ISLYRVAYSA-N 283.327 3.883 0 50 CHAA COc1cccc(CNC(=O)Nc2ccc(Cl)cc2)c1 18178685 FTLFFAGHAIQYCI-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA COc1cccc(CCn2ccnc2-c2nc(C)cs2)c1 67688522 FQEAMQBDDPRMOT-UHFFFAOYSA-N 299.399 3.566 0 50 CHAA CSc1ccc(-c2nc(Cn3cccn3)c(C)o2)cc1 67769795 HBBFPDKLOLSFFL-UHFFFAOYSA-N 285.372 3.617 0 50 CHAA Oc1ccc2cc(CN3CCO[C@@H]4CCCC[C@H]43)ccc2c1 97499492 MJKRYMWTFYUPPR-RTBURBONSA-N 297.398 3.689 0 50 CHAA Cc1cccc([C@@H]2CCCCN2CCCC(=O)O)c1C 174202036 YRVJDCDMRHCFMQ-INIZCTEOSA-N 275.392 3.695 0 50 CHAA Cc1ncc(-c2cccc(C(F)(F)F)c2)c(C)n1 253393851 XOTVLXVNEIDVIN-UHFFFAOYSA-N 252.239 3.779 0 50 CHAA C[C@H]1C[C@@H](c2cccnc2)N(C(=O)c2ccoc2C2CC2)C1 253395986 WQYOUPWGEPJGSN-LRDDRELGSA-N 296.370 3.775 0 50 CHAA Cc1ccc2cc(CN[C@H](C3CC3)C(F)(F)F)ccc2n1 288336956 BBSJBBMMNNRNNA-OAHLLOKOSA-N 294.320 3.974 0 50 CHAA C[C@@H](OC(=O)c1cc2occc2[nH]1)c1cc(F)ccc1F 786033859 NXBCHJJAWYKFAC-MRVPVSSYSA-N 291.253 3.957 0 50 CHAA CC[C@H](NC(=O)[C@@]12CCCC[C@@H]1C2)c1ccccc1OC 828118040 PNIZRJMQRNJZST-QIIPPGSGSA-N 287.403 3.843 0 50 CHAA Cc1ncsc1CCN(C)c1nc2ccccc2s1 1529119515 XKPKKQNHTDEODT-UHFFFAOYSA-N 289.429 3.740 0 50 CHAA Cc1ccc(-c2ccc(C(=O)Nc3cn(C)nc3C)cc2)o1 1529168327 ADUZQTWEBWOCRB-UHFFFAOYSA-N 295.342 3.549 0 50 CHAA OC1(c2ccc(-c3cnc4cc[nH]c4c3)cc2)CCC1 2325869444 NVZVFGHJAVIHKC-UHFFFAOYSA-N 264.328 3.601 0 50 CHAA C[C@H](C(=O)OC[C@@H]1C[C@H]2CCC[C@@H]21)c1cccc(F)c1 2325874919 BGTRHRIEGUCNQW-AEIGPULVSA-N 276.351 3.909 0 50 CHAA O=C(Cc1cccs1)Nc1ccc(Cl)cc1 30452 CXNUOYHNEAWBGS-UHFFFAOYSA-N 251.738 3.583 0 50 CHAA CCN(CC)c1ncnc2sc3c(c12)C[C@H](C)CC3 279766 MENBFONFZIXQBZ-SNVBAGLBSA-N 275.421 3.662 0 50 CHAA COc1cc(Cl)cc(C=O)c1OCc1ccccc1 336076 YTQDLOWQZZELTM-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA Clc1cccc(Cl)c1OCCCN1CCCC1 2932210 GTIGXIVHEFJRAT-UHFFFAOYSA-N 274.191 3.858 0 50 CHAA Cc1cc(NC(=O)N(C)CCC2CCCCC2)ccn1 119253641 WSBQECFUOPCZDF-UHFFFAOYSA-N 275.396 3.824 0 50 CHAA C[C@H](SCc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101427904 CKSFZMXQPUJPIO-TUUVXOQKSA-N 289.444 3.613 0 50 CHAA CC(C)N(C(=O)c1ccc(Br)s1)C(C)C 2772285 SSXSISKMQTYAHF-UHFFFAOYSA-N 290.226 3.770 0 50 CHAA FC1(F)CC[C@@H](c2noc([C@@H]3C[C@H]3c3cccnc3)n2)C1 333846509 OLVYXTSYOYRLOX-ADEWGFFLSA-N 291.301 3.639 0 50 CHAA C[C@H](O)c1ccc(Oc2ccc(F)c(F)c2)cc1 36750059 SXOVPKUQHMBXGW-VIFPVBQESA-N 250.244 3.810 0 50 CHAA COc1ccc2c(c1)CC[C@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@@H]12 34090972 HAEKHUDOKPDLPV-VJANTYMQSA-N 284.399 3.822 0 50 CHAA CC(C)c1nnc2sc(C3CCCCCC3)nn12 71721316 HBCMDMWLHITQEW-UHFFFAOYSA-N 264.398 3.747 0 50 CHAA CCN(C[C@H]1CCCCO1)C(=O)c1ccc(Cl)c(C)c1 220322855 WOHAOCCVBGVMOF-CQSZACIVSA-N 295.810 3.680 0 50 CHAA Cc1ccc(-c2cc(CN(C)Cc3cscn3)on2)cc1 194421543 DBMZRMTUTCLSIN-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA COc1cccc2c1OC[C@H](Cc1ccc(C)c(C)n1)C2 95377181 IUWGNVDUKMNKLN-AWEZNQCLSA-N 283.371 3.501 0 50 CHAA CC[C@H](NCc1nc(C)c(C)s1)c1c(C)noc1C 182408207 PUSXTLAQJIGHCC-LBPRGKRZSA-N 279.409 3.606 0 50 CHAA C[C@H](CN(C)Cc1ccc2ccccc2n1)c1nccs1 183918721 RUJDZAZWTWKNBI-CYBMUJFWSA-N 297.427 3.927 0 50 CHAA CCSC[C@@H](C)NCc1cc(-c2cccc(F)c2)no1 534629402 NRMZOSKCEFRCFZ-LLVKDONJSA-N 294.395 3.712 0 50 CHAA Cc1n[nH]c(C)c1CN[C@H](C)CCc1c[nH]c2ccccc12 821175249 TXYINSQVQNBHHC-GFCCVEGCSA-N 296.418 3.619 0 50 CHAA Cc1ccc2oc(N3CCC[C@@H](c4cc(C)n[nH]4)C3)nc2c1 282193944 HNGKETNBNARRRR-CYBMUJFWSA-N 296.374 3.552 0 50 CHAA c1ccc2c(CN(C3CCNCC3)C3CC3)csc2c1 647482836 BYOYJKZJYNJILT-UHFFFAOYSA-N 286.444 3.618 0 50 CHAA CC(C)c1cc(Nc2ccc(N3CCCCC3)nc2)ncn1 599451722 PKTQPHBVNGBSBW-UHFFFAOYSA-N 297.406 3.729 0 50 CHAA C[C@@H](c1nccs1)N(C)Cc1cccc(-n2cccn2)c1 1506396592 VOHORUITUFQGNQ-ZDUSSCGKSA-N 298.415 3.522 0 50 CHAA Cc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)c(C)c1 59623 XPPKYLRIRKRUDC-LFIBNONCSA-N 277.323 3.648 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccc(F)c(F)c1 443678 HJHCYNIKXHZASE-RMKNXTFCSA-N 259.255 3.617 0 50 CHAA N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1 707752512 RXKDBFPRKZDVCZ-LBPRGKRZSA-N 286.684 3.802 0 50 CHAA COc1ccc(OC)c(-c2csc(C(F)F)n2)c1 1875291580 FEMKSJIZVFKONQ-UHFFFAOYSA-N 271.288 3.765 0 50 CHAA CN(C)c1ccc(Cc2c[nH]c3ccccc23)cc1 5328580 XBVWFPKRKZWSCO-UHFFFAOYSA-N 250.345 3.825 0 50 CHAA Cc1ccccc1CC[C@H]1CCCN(C(=O)C(C)C)C1 11879456 VMWDSIUQNIFUPJ-MRXNPFEDSA-N 273.420 3.822 0 50 CHAA CCCN1CCC[C@H](C(=O)c2cc(C)c(OC)c(C)c2)C1 12507507 WIFQZKFWPZEZCK-HNNXBMFYSA-N 289.419 3.617 0 50 CHAA CC1CCC(N2CCN(C[C@@H]3CC=CCC3)CC2)CC1 19790115 SOZFAPALWISQBU-LXPRWKDFSA-N 276.468 3.539 0 50 CHAA Clc1cccnc1-c1ccc(-c2cn[nH]c2)cc1 1857717728 VQQRHOKNMPNYHA-UHFFFAOYSA-N 255.708 3.792 0 50 CHAA CC(C)(C)c1ncc(CNc2ccc(F)c(F)c2)cn1 253393834 SNOQZHBYOIFRFH-UHFFFAOYSA-N 277.318 3.664 0 50 CHAA Cc1ncsc1CNc1nc(C(F)(F)F)cs1 301729985 OFXOUCWQSRRZMV-UHFFFAOYSA-N 279.312 3.539 0 50 CHAA O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)n1 384087 XXXPPUBHAGQUNW-UHFFFAOYSA-N 287.318 3.544 0 50 CHAA Cc1cc(C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 205070 KRPSGHAFMVWEKG-UHFFFAOYSA-N 271.751 3.975 0 50 CHAA CCOC(=O)c1cc2cc3ccc(C)cc3nc2s1 269783 XOYXTXUNBHZUBL-UHFFFAOYSA-N 271.341 3.935 0 50 CHAA Cc1ccc([C@H](C)NC(=S)NC2CCCCC2)cc1 300982 XALVVZOGYWTEDZ-ZDUSSCGKSA-N 276.449 3.853 0 50 CHAA biogenic C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1Cl 364313 VXJJTBITSFFNCU-NSHDSACASA-N 275.735 3.746 0 50 CHAA Cc1ccc(O)c(C(=O)CCC(=O)c2cc(C)ccc2O)c1 389952 IXLWDOWATMXBRE-UHFFFAOYSA-N 298.338 3.560 0 50 CHAA biogenic O=C(NC(c1ccccc1)c1ccccc1)c1ccncc1 437097 GBZKRGRJAGTFOU-UHFFFAOYSA-N 288.350 3.601 0 50 CHAA c1nc(NC2CCCC2)c2c3c(sc2n1)CCCC3 540009 CRPDGTKHEIKNSK-UHFFFAOYSA-N 273.405 3.925 0 50 CHAA CCC[C@@H](C)C(=O)Nc1nc2c(C)cccc2s1 614995 ZVLGIXGCBGFWSG-SNVBAGLBSA-N 262.378 3.979 0 50 CHAA CCOc1ccc(NC(=O)CCCOc2ccccc2)cc1 1779433 FKYXYOJPHIBOMF-UHFFFAOYSA-N 299.370 3.883 0 50 CHAA C[C@H](CN1CCCC1)Oc1ccc2ccccc2c1 2518818 NBJPTRGONROFKL-CQSZACIVSA-N 255.361 3.703 0 50 CHAA CC[C@@H]1CCCCN1C(=O)CCCOc1ccccc1 2739575 CQKLCOSRPQDKNC-OAHLLOKOSA-N 275.392 3.637 0 50 CHAA aggregator CCc1ccc(C(=O)Nc2ccccc2OC)cc1 3210960 DHGLRGZHGLGAFK-UHFFFAOYSA-N 255.317 3.510 0 50 CHAA COc1ccc(O)c(-c2c[nH]nc2-c2cccs2)c1 4555734 MHOPYYGOSLBROC-UHFFFAOYSA-N 272.329 3.519 0 50 CHAA CCN1CCC2(CC1)C[C@@H](C)c1cccc(C)c1N2 6533522 BQSUEWPCZNGDME-CQSZACIVSA-N 258.409 3.769 0 50 CHAA C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1F 6742075 YRCQOIDATACFMX-PWSUYJOCSA-N 250.317 3.526 0 50 CHAA Cc1nn([C@@H](C)CC(=O)Nc2ccc(F)cc2)c(C)c1C 7636110 JUEPIPNUPFRBFJ-JTQLQIEISA-N 289.354 3.537 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccco2)cc1 15837848 MPHTVCGJTFPBQD-CQSZACIVSA-N 270.332 3.957 0 50 CHAA CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 33985149 KWDXKYNWAKMLKK-YQDZIVAPSA-N 297.483 3.700 0 50 CHAA in-vitro Cc1ccc(C)c(N2CCN(Cc3ccccc3F)CC2)c1 55292261 GKOWDIBFSJVVPX-UHFFFAOYSA-N 298.405 3.765 0 50 CHAA FC(F)(Br)c1cc(-c2ccccc2)[nH]n1 64370248 XOCGHYXXPWPVQO-UHFFFAOYSA-N 273.080 3.521 0 50 CHAA CC/C=C\CC[C@@H]1CC(=O)Nc2cc(O)c(C)cc21 65370143 VFKFOWGQKXLSBD-QMAVJUDZSA-N 259.349 3.873 0 50 CHAA CCCc1cnc(-c2ccc(OC)c3ncccc23)nc1 65386074 KSUQSLYUVHIQGG-UHFFFAOYSA-N 279.343 3.653 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccccc2C(=O)NC2CC2)cc1 67650309 XNLKTSFCYBITGN-ZDUSSCGKSA-N 295.382 3.953 0 50 CHAA FC(F)(F)c1c(Br)ccnc1Cl 67802799 IKSVFHYZDXBXCT-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA FC(F)(F)Oc1ccc2nc(Cl)c(Cl)nc2c1 91301645 RALGVZBIBGREOQ-UHFFFAOYSA-N 283.036 3.835 0 50 CHAA FC(F)(F)c1ccc(CCCn2ccnc2)cc1 91504286 IZRBFEUSKHXJSZ-UHFFFAOYSA-N 254.255 3.535 0 50 CHAA CC(C)(C)CCCC(=O)O[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 225445596 SOWNWFRVTRQTHX-FPMFFAJLSA-N 268.397 3.560 0 50 CHAA CC[C@H]1CC[C@H](C(=O)N[C@@H](C)c2c(C)noc2C)CC1 252570598 WWWNWMOJUKDYOG-BPNCWPANSA-N 278.396 3.685 0 50 CHAA Cc1ccc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)o1 275534204 MCQXSZCDRHDXRQ-MRXNPFEDSA-N 285.391 3.527 0 50 CHAA Cc1ccc2c(NC(=O)N3CC=C[C@H]3C(C)C)cccc2n1 299767185 HBFNKXZYROZXAS-KRWDZBQOSA-N 295.386 3.972 0 50 CHAA Fc1ccccc1CCCN[C@@H]1CCN(c2ccccc2)C1 684426683 QASMBCLWHKVXQF-QGZVFWFLSA-N 298.405 3.627 0 50 CHAA CNc1ccc(-c2cc(OC(F)(F)F)ccc2O)cc1 1857688698 XBMKVQPTPHXJHT-UHFFFAOYSA-N 283.249 4.000 0 50 CHAA CC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1 37168 WCECOHLCWVOPOI-UHFFFAOYSA-N 262.740 3.523 0 50 CHAA Clc1ccc2c(c1)sc[n+]2Cc1ccccc1 300541 TWUAXRNPSYZBFI-UHFFFAOYSA-N 260.769 3.891 0 50 CHAA CC(C)C[C@H](C)NC(=O)c1ccc(Br)cc1 362227 VKRHNZUDBBZGPR-JTQLQIEISA-N 284.197 3.614 0 50 CHAA Cc1ccc(/C=C/C(=O)NC2CCCCCCC2)o1 476679 DVJAWJPFGBKOCS-VAWYXSNFSA-N 261.365 3.830 0 50 CHAA aggregator CC[C@@H](C)c1ccccc1NC(=O)c1ccncc1 1055636 BESRKJJUCLZNQG-GFCCVEGCSA-N 254.333 3.847 0 50 CHAA O=C(NCCCc1ccccc1)[C@H]1C[C@H]1c1ccccc1 2773695 MMXKWCODVXSRBQ-ROUUACIJSA-N 279.383 3.539 0 50 CHAA CCCc1[nH]nc2c1C(=O)C[C@@H](C[C@@H](C)SCC)C2 4006556 KCQABYFXRIFZCU-MNOVXSKESA-N 280.437 3.639 0 50 CHAA CC(C)(C)OC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 6742822 SMPWMQSEQGLIGR-AWEZNQCLSA-N 293.363 3.591 0 50 CHAA CCC1CCC(N2CCN(Cc3ccccc3)CC2)CC1 19608887 MZDDKNFLVZHZCP-UHFFFAOYSA-N 286.463 3.773 0 50 CHAA CCOC(=O)Cc1ccc(Oc2ccccc2)cc1 34091140 CPYLMUNOJSVCRZ-UHFFFAOYSA-N 256.301 3.585 0 50 CHAA in-vitro CN(C(=O)c1ccc(Cl)cc1F)c1ccccc1 50823196 XGEKEQHPDALDMJ-UHFFFAOYSA-N 263.699 3.756 0 50 CHAA COC(C)(C)C[C@@H](C)NCc1nc2cc(Cl)ccc2[nH]1 67712757 LCHDYXNUZRONQV-SNVBAGLBSA-N 295.814 3.510 0 50 CHAA Cc1ccc(-c2nc(C3CCC3)n(C(C)(C)C)n2)o1 95360503 AROPEWKHCMOGLS-UHFFFAOYSA-N 259.353 3.869 0 50 CHAA Fc1ccc(NCc2cc(-c3ccccc3)[nH]n2)c(F)c1 130345971 AGJGUROGZNOXMV-UHFFFAOYSA-N 285.297 3.967 0 50 CHAA CC(C)c1nc(CN[C@@H](C)c2cncc(F)c2)cs1 153282047 GHSBTOQCOFCKGT-JTQLQIEISA-N 279.384 3.651 0 50 CHAA Cc1cc([C@H]2CCCCN2Cc2ccc(Cl)o2)no1 215411152 TVMDWGQCPHYNJX-CYBMUJFWSA-N 280.755 3.957 0 50 CHAA COCC[C@H](C)NCc1ccc(-c2cccc(F)c2C)o1 225392669 CLEIWPUEFFYQTR-LBPRGKRZSA-N 291.366 3.909 0 50 CHAA CCC[C@@H]1[C@H](c2ccco2)N[C@H](c2ccco2)C[C@]1(C)O 245261314 KRWCRLSHEPHBQC-GFOFROLCSA-N 289.375 3.816 0 50 CHAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1C(=O)C2 257358287 SPJUEQDDFYWVQF-UVMXDOCQSA-N 290.447 3.959 0 50 CHAA COc1ccc(COc2cc(O)cc(C(F)(F)F)c2)cc1 261494130 QOIKNHDCRRXYDZ-UHFFFAOYSA-N 298.260 3.999 0 50 CHAA CSc1ncc2c(Cl)cc(C(F)(F)F)cn12 261494774 FNYQEAIUCOTZLK-UHFFFAOYSA-N 266.675 3.728 0 50 CHAA FC(F)Oc1ncc(Br)c2ccccc12 299889079 DCXNSMHUHODYLP-UHFFFAOYSA-N 274.064 3.599 0 50 CHAA CCCCc1ccc(NC(=O)[C@H](CC)NC(C)C)cc1 328592590 LJOYBNBZDJIGPL-INIZCTEOSA-N 276.424 3.744 0 50 CHAA C[C@@H](c1ccncc1)N(C)Cc1ccc2cccc(F)c2n1 952974839 NNEHYZDSTHSTSB-ZDUSSCGKSA-N 295.361 3.962 0 50 CHAA Cc1cc2nc(CN(C)CC[C@@H]3CC3(F)F)[nH]c2cc1C 1506402425 SCFJOJKRWVIITD-GFCCVEGCSA-N 293.361 3.657 0 50 CHAA NC(=O)Nc1ccsc1-c1ccc(Cl)cc1 1857530647 PSHOHJXOMZEMQR-UHFFFAOYSA-N 252.726 3.559 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CC(C2CCCC2)C1 1875296738 MRYXNBHOBQEEGY-UHFFFAOYSA-N 297.761 3.528 0 50 CHAA NCCc1ccc(-c2ccnc3c(F)cc(F)cc23)cc1 2100547404 IZNLOTWIQNRGLR-UHFFFAOYSA-N 284.309 3.681 0 50 CHAA CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1 987 VZSXTYKGYWISGQ-UHFFFAOYSA-N 280.415 3.787 0 50 CHAA biogenic,in-man Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 38415 RKZCFIHJHRPIBJ-UHFFFAOYSA-N 275.735 3.666 0 50 CHAA COc1ccc(O[C@@H](C)C(=O)Nc2cc(C)cc(C)c2)cc1 119585 MXHLQPZQZDZVAA-AWEZNQCLSA-N 299.370 3.718 0 50 CHAA Clc1ccc(-c2nc(Cc3ccccc3)no2)cc1 191627 VYQVHMFLILNFHW-UHFFFAOYSA-N 270.719 3.981 0 50 CHAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 357397 AWUQSEUMFGWOOV-HZPDHXFCSA-N 251.329 3.737 0 50 CHAA S=C(S)N(Cc1ccccc1)Cc1ccccc1 388493 PCERBVBQNKZCFS-UHFFFAOYSA-N 273.426 3.904 0 50 CHAA in-vitro COc1cccc(C(=O)Nc2c(C)cccc2Cl)c1 397954 NHURFRKIEPDBBO-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc(F)cc1 398233 IEXKJDWCPMMFHZ-GWCFXTLKSA-N 251.301 3.953 0 50 CHAA C[C@@H]1CCCC[C@H]1Cn1c(=O)sc2ccccc21 404905 JHEVLGJJLYARCJ-NEPJUHHUSA-N 261.390 3.889 0 50 CHAA CCOc1ccccc1Nc1nc2ccccc2[nH]1 513171 MHDRXRCSSCURNQ-UHFFFAOYSA-N 253.305 3.705 0 50 CHAA CC(C)Cn1cnc2c(Cl)nc3ccccc3c21 1856597 RRCWSLBKLVBFQD-UHFFFAOYSA-N 259.740 3.894 0 50 CHAA Cc1occc1C(=O)N1CCC(Cc2ccccc2)CC1 2767588 FWVJOWNMEZIAEC-UHFFFAOYSA-N 283.371 3.683 0 50 CHAA CN(C)c1ccc(Nc2ccc(N(C)C)cc2)cc1 4707296 ZPGZNKGKCSYBGK-UHFFFAOYSA-N 255.365 3.562 0 50 CHAA in-vitro CCc1ccc(O[C@@H](C)c2n[nH]c(=S)n2CC)cc1 5444932 ACSUILVRYGORER-JTQLQIEISA-N 277.393 3.663 0 50 CHAA in-vitro C[C@@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2)C1 6703440 AZKKDIDXJAFJST-GFCCVEGCSA-N 297.851 3.832 0 50 CHAA CC(C)CCOc1cccc(C(=O)NCc2ccco2)c1 8567833 XTXGAFUYMRYPFC-UHFFFAOYSA-N 287.359 3.635 0 50 CHAA Cc1ccc(-c2ncncc2Br)c(C)c1 15021217 LRFKWDZZXGCVPK-UHFFFAOYSA-N 263.138 3.523 0 50 CHAA in-vitro CN(Cc1ccc(Br)cc1)C1CCCC1 32917389 FPQVOAABPBDASY-UHFFFAOYSA-N 268.198 3.824 0 50 CHAA C[C@H](Nc1ccc2cc[nH]c2n1)c1nc2ccccc2[nH]1 72150631 OIOIYLXBSAXPRW-JTQLQIEISA-N 277.331 3.612 0 50 CHAA C[C@@H]1CCC[C@@H](CC(=O)N[C@H]2CCCC23CCOCC3)C1 252550200 SGRHWWJAESTBIN-OAGGEKHMSA-N 293.451 3.668 0 50 CHAA COCc1ccccc1CN[C@H]1CCCc2ccc(O)cc21 291140064 HNXRYZDABUHGNT-IBGZPJMESA-N 297.398 3.706 0 50 CHAA Cc1ccc(C)c(-n2ncc(NCc3cc(C)on3)c2C)c1 349767459 IUIFLPJYZYRJON-UHFFFAOYSA-N 296.374 3.706 0 50 CHAA Cc1cnc([C@@H](C)N(C)Cc2cc3ccccc3o2)cn1 428209364 QTIJUULPSRTRMT-CYBMUJFWSA-N 281.359 3.724 0 50 CHAA COc1ccnc(-c2ccc([C@@H](C)N3CCCCC3)cc2)n1 534640118 UZJQKNHVJQRJRF-CQSZACIVSA-N 297.402 3.699 0 50 CHAA C[C@@H](NC(=O)C[C@@H]1CCc2ccccc21)c1cncc(F)c1 679816352 SZBPRZCFJPALQR-OCCSQVGLSA-N 298.361 3.518 0 50 CHAA CCC[C@@H](CNc1cc(C)c2cc(C)ccc2n1)N(C)C 1529178087 HQYCMFDDDHVGSK-HNNXBMFYSA-N 285.435 3.994 0 50 CHAA CCC(CC)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12 1704325433 JQZFPWAOMWSTOJ-BEFAXECRSA-N 298.430 3.571 0 50 CHAA O=C(O)CC1(c2ccc(F)cc2)CCC(F)(F)CC1 1772718270 IJJQRBJGZCOCKM-UHFFFAOYSA-N 272.266 3.748 0 50 CHAA COc1ccc(Oc2nnc(C)c3ccccc23)cc1 98819 URSNYSFIPOXJAM-UHFFFAOYSA-N 266.300 3.739 0 50 CHAA C[C@H]1CCCC[C@H]1NC(=O)c1cc2ccccc2o1 141648 AXECOEHWSUYONG-WCQYABFASA-N 257.333 3.741 0 50 CHAA Fc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1 207664 PKGIIVXLSMUQAR-UHFFFAOYSA-N 290.426 3.666 0 50 CHAA CCOc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 239296 FNPYHTQMJZVFRJ-UHFFFAOYSA-N 275.735 3.991 0 50 CHAA COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 299505 BYAVOGOYLDTGLL-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA CC(C)(C)c1csc(NC(=O)c2ccc(F)cc2)n1 407402 AJBLQCLWMFKKBZ-UHFFFAOYSA-N 278.352 3.832 0 50 CHAA Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)no1 426262 PXOBPZOMJXFYHG-UHFFFAOYSA-N 271.103 3.542 0 50 CHAA CSc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 471996 XPSCXDBQQDQJDW-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA O[C@@H]1CN(CCC2CCCCC2)CC[C@@H]1c1ccccc1 2356151504 LFGMQMJHGNLTAP-RTBURBONSA-N 287.447 3.807 0 50 CHAA C[C@H](c1ccc(-c2ocnc2CC2CC2)cc1)N(C)C 2356154916 PNLYOAFAQYHQQM-GFCCVEGCSA-N 270.376 3.917 0 50 CHAA CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2C)cc1 4740579 APCWTVDDGPQEJM-UHFFFAOYSA-N 296.370 3.904 0 50 CHAA CCCOc1ccccc1C(=O)Nc1ccccc1 6729747 CMZJNUHPHOADSL-UHFFFAOYSA-N 255.317 3.728 0 50 CHAA Cc1ccccc1CN1CCN(c2cccc(C)c2C)CC1 55544107 GBKHHQSUZKQCQR-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA CC(C)(C)OC(=O)NC1(c2ccc(F)cc2)CCC1 67801334 KHUOHBUMWOQMIK-UHFFFAOYSA-N 265.328 3.730 0 50 CHAA COCc1nc2cc(-c3c(F)cccc3OC)ccc2o1 67855058 ZGVRQTDAGGKHTB-UHFFFAOYSA-N 287.290 3.789 0 50 CHAA CC/C=C/CC(=O)N(C)[C@@H](C)c1nc(C)sc1C 219433365 PBMPQLKEMFSSMV-JARNTUPDSA-N 266.410 3.636 0 50 CHAA Cc1ccc(NC(=O)c2cc(O)c3ccccc3c2)cn1 241383572 MWGJPYVRPKRZEX-UHFFFAOYSA-N 278.311 3.501 0 50 CHAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccc(O)cc3)[C@@H]1[C@H]2C 138976995 UVEZFZYRAYSXIF-QUASHMRRSA-N 258.361 3.928 0 50 CHAA biogenic Cc1ccc(CN2CCCC[C@H]2CCCO)c2cccnc12 97137758 WFDUUCKPPYJDMK-KRWDZBQOSA-N 298.430 3.670 0 50 CHAA Cc1cccc(C(=O)N[C@@H](C)C2CCC(F)(F)CC2)c1O 622744118 MYNSTIDXIBBGRZ-NSHDSACASA-N 297.345 3.644 0 50 CHAA Cc1ccc([C@H](NC2CCOCC2)c2cccnc2)cc1C 534631019 FHLBISIRQZTILH-IBGZPJMESA-N 296.414 3.556 0 50 CHAA Cc1ccc(C(C)C)c(OC[C@@H]2C[N@]2CC2CC2)c1 1875381682 CZIIYLASSLZGRG-YJBOKZPZSA-N 259.393 3.591 0 50 CHAA O=C(O)CCN1CCC[C@H]1c1ccc(Cl)c(Cl)c1 172074265 IYRGAFDLTDZJAZ-LBPRGKRZSA-N 288.174 3.605 0 50 CHAA Cc1ccc2c(C)cc(NC[C@H]3CCCN3C)nc2c1C 1506403050 MPNHQZJJOVZRQF-OAHLLOKOSA-N 283.419 3.666 0 50 CHAA CCCO[C@H]1CCCN(c2nccc3ccccc23)C1 1529101682 LOSOOLBWBRLEFX-HNNXBMFYSA-N 270.376 3.630 0 50 CHAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cccc(C)c3C)C[C@@H]21 1704331315 QXTNYONAFKRWIV-CEXWTWQISA-N 287.447 3.676 0 50 CHAA CCCCCCOC(=O)/C=C/C(=O)OCCCCCC 4567052 QMCVOSQFZZCSLN-VAWYXSNFSA-N 284.396 3.790 0 50 CHAA in-vitro CCC(CC)NCc1cccnc1Oc1ccc(C)nc1 11821748 MWOLJPHUOSPSBZ-UHFFFAOYSA-N 285.391 3.856 0 50 CHAA CC(C)(c1nc2ccccc2s1)n1nnc2ccccc21 5284433 RRKSOIQKZPHICP-UHFFFAOYSA-N 294.383 3.824 0 50 CHAA CC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc2c(=O)ccoc2c1 2325757579 BKJIFZSXWDEELW-GXTWGEPZSA-N 299.370 3.586 0 50 CHAA COc1ccccc1C(=O)Oc1c(C)cccc1C 129580 ZIIVNZSCLZMZCP-UHFFFAOYSA-N 256.301 3.531 0 50 CHAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)cc1 514501 NZGWXCWYZNXIGN-CQSZACIVSA-N 299.370 3.718 0 50 CHAA Cc1cc(Cl)ccc1OCC(=O)N1C[C@H](C)C[C@@H](C)C1 474650 QCNNTQWBCZSCQU-VXGBXAGGSA-N 295.810 3.532 0 50 CHAA Fc1cccc(Cl)c1CSc1ncccn1 1371920 IRLHVJLKXFGSML-UHFFFAOYSA-N 254.717 3.561 0 50 CHAA COc1ccccc1C(=O)N1c2ccc(F)cc2CC[C@H]1C 1456915 FRZNIIVOLYNGIN-GFCCVEGCSA-N 299.345 3.816 0 50 CHAA CCCCOc1ccc(NC(=O)OCC(F)(F)F)cc1 3086117 AQWPGTONVZHQRH-UHFFFAOYSA-N 291.269 3.976 0 50 CHAA O=C(c1ccc(F)cc1)[C@H](c1ccccc1)N1CCCC1 60186965 WXELWIIYFRIPOZ-KRWDZBQOSA-N 283.346 3.846 0 50 CHAA Cc1ccc(CN2CCCC[C@@H]2c2cccnc2)o1 22023261 GWRJELWYUFTEQN-MRXNPFEDSA-N 256.349 3.710 0 50 CHAA CCCC[C@H](CC)COC(=O)c1ccc(O)cc1 4655371 VTIMKVIDORQQFA-LBPRGKRZSA-N 250.338 3.765 0 50 CHAA biogenic,in-vitro Cc1cc(CN(C)Cc2ccccc2OC(F)F)ccn1 215591345 JSSAPZCKCRQAEM-UHFFFAOYSA-N 292.329 3.623 0 50 CHAA CCCn1ncc(CN2CCCC[C@@H]2c2cccnc2)c1C 215196384 BWJDZGFURVAMBG-GOSISDBHSA-N 298.434 3.724 0 50 CHAA CCc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)nn1C 426382816 VAGUEJMFLBJPCM-AWEZNQCLSA-N 298.434 3.591 0 50 CHAA Cc1ccnc(NC(=O)N[C@H](Cc2ccccc2)C2CC2)c1 184046262 WEVAAYZRUMNYGV-MRXNPFEDSA-N 295.386 3.533 0 50 CHAA CS[C@@H](C(=O)N[C@H]1CCSC(C)(C)C1)C(C)(C)C 1875271844 FADOBKOPDJAOJI-QWRGUYRKSA-N 289.510 3.555 0 50 CHAA CC(C)c1ccccc1[C@H](C)NC(=O)C[C@H]1OCC[C@H]1C 1875353682 CCKIDWFDFDPPTA-JKIFEVAISA-N 289.419 3.802 0 50 CHAA CC[C@H](c1ccccn1)N(C)Cc1cnccc1Cl 952864240 JEYMBGXJBKAPLX-OAHLLOKOSA-N 275.783 3.713 0 50 CHAA c1cc(-c2ccc(O[C@H]3CCOC3)cc2)c2nsnc2c1 888095971 MBBXDBKKNGTMOQ-ZDUSSCGKSA-N 298.367 3.526 0 50 CHAA Cc1cc(C)c(NC(=O)CCC(=O)c2ccccc2)cc1O 680825493 VHRITAPDCPEXSB-UHFFFAOYSA-N 297.354 3.611 0 50 CHAA O=C(C[C@H]1CCCOC1)Nc1ccc(-c2ccccc2)cn1 192817241 DMOOPHCHQKHQHV-CQSZACIVSA-N 296.370 3.504 0 50 CHAA CNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N 14987825 WCTLXUXMQPNFFM-UHFFFAOYSA-N 256.393 3.778 0 50 CHAA CCOC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1 16286026 NMUMUIVLCKJYPE-UHFFFAOYSA-N 290.363 3.774 0 50 CHAA Cc1ccc(CN2CCN([C@H]3CCC[C@@H](C)C3)CC2)cc1 19831613 KUMNLLUQVVTQEH-MJGOQNOKSA-N 286.463 3.691 0 50 CHAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CCCCC1 474113 UHHKWOMVPTWTLL-LLVKDONJSA-N 281.783 3.556 0 50 CHAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 224603 DQAGXLNEINKCCX-UHFFFAOYSA-N 289.762 3.974 0 50 CHAA OCc1cc(F)c(F)cc1-c1cccc2ccncc12 2325855087 HHWUOXPCBRPREL-UHFFFAOYSA-N 271.266 3.672 0 50 CHAA CC[C@@H]1CCC[C@H]1CNC(=O)NCCC1CCCC1 2325879987 OYCVACPOLPSERL-CABCVRRESA-N 266.429 3.692 0 50 CHAA O=C(/C=C/c1ccco1)Nc1ccc(N2CCCC2)cc1 29050 ARIRRQBUSVGZPT-MDZDMXLPSA-N 282.343 3.532 0 50 CHAA aggregator Cc1ccc(OCC(=O)Oc2c(C)cccc2C)cc1C 129531 XEZHJOOLEQOKOG-UHFFFAOYSA-N 284.355 3.905 0 50 CHAA CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 130261 BZSOAIIHOKPETK-UHFFFAOYSA-N 296.370 3.924 0 50 CHAA O=C(NCc1ccccn1)Nc1cccc2ccccc12 187257 DJNSYJXXJAPJPW-UHFFFAOYSA-N 277.327 3.557 0 50 CHAA Cc1ccc(NC(=O)COc2cc(C)ccc2C)cc1 316511 IIAASYMXUMXGSM-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1Cl 316714 NBFHVYNMISCBQW-UHFFFAOYSA-N 277.726 3.718 0 50 CHAA CC(C)c1ccc(OCc2nc(-c3ccccn3)no2)cc1 316770 XZJLMSZIVOHGCL-UHFFFAOYSA-N 295.342 3.834 0 50 CHAA COc1ccc(NC(=O)O[C@@H]2CCCC[C@H]2C)cc1 395458 BSFIHCAFSSGHAC-BXUZGUMPSA-N 263.337 3.822 0 50 CHAA O=c1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)[nH]1 434121 AWRDHQWZSUWFIB-UHFFFAOYSA-N 291.137 3.897 0 50 CHAA Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)oc21 618013 HGYYVYHHCMAPTR-UHFFFAOYSA-N 288.734 3.557 0 50 CHAA CC(C)(C)NC(=O)c1ccccc1-c1ccccc1C(=O)O 786494 ZVVMMLPPMSAYTJ-UHFFFAOYSA-N 297.354 3.580 0 50 CHAA COc1ccc([C@@H](O)Cc2ccc3ccccc3n2)cc1 1494990 FBZNXNGYOHLNQT-SFHVURJKSA-N 279.339 3.520 0 50 CHAA CCCCN(CC)C(=O)Cc1ccc(Br)cc1 2728807 PGEHVAXPOZEEJB-UHFFFAOYSA-N 298.224 3.640 0 50 CHAA Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)c(Cl)c1 5637253 VXPRRVANVIXCMZ-UHFFFAOYSA-N 289.718 3.629 0 50 CHAA O=C(NCc1ccncc1)Nc1cc(Cl)cc(Cl)c1 6698572 CIBYXRPYIQBUJD-UHFFFAOYSA-N 296.157 3.710 0 50 CHAA Cc1ccc(NC(=O)N2CCc3ccccc32)cc1C 6741448 MLDSGYHSDRVLMW-UHFFFAOYSA-N 266.344 3.898 0 50 CHAA Cc1ccccc1CSc1nc2ccccc2c(=O)[nH]1 8830527 KYXLLWUXIZJLDW-UHFFFAOYSA-N 282.368 3.524 0 50 CHAA aggregator CC(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 9067019 FGLKPZDUTMRGND-UHFFFAOYSA-N 296.783 3.959 0 50 CHAA CC(C)C(=O)N1CCC(c2nc3ccccc3s2)CC1 12972239 OJELTTOFBQFXCQ-UHFFFAOYSA-N 288.416 3.658 0 50 CHAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccccc2Cl)C1 13737040 IXOXWGHFGXROPX-PHIMTYICSA-N 266.772 3.850 0 50 CHAA Cc1cc(C)cc(OC(C)(C)C(=O)N2CCC[C@@H](C)C2)c1 13745760 NEZJTWJLFLBDOO-CYBMUJFWSA-N 289.419 3.719 0 50 CHAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 17148481 SLNMIOMHGWEGBR-HMIGGYHTSA-N 286.415 3.912 0 50 CHAA Cc1ccc(S[C@H](C)C(=O)NCc2ccsc2)cc1 42936593 DYXGAWWIWCMEIQ-GFCCVEGCSA-N 291.441 3.854 0 50 CHAA Cc1nc(CN(C)Cc2coc(-c3ccccc3)n2)cs1 65301585 JRAGXBXICPENNW-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA C[C@H](c1ccccn1)N(C)Cc1cccn1-c1nccs1 65507667 GYFGLYOGYTZEOZ-CYBMUJFWSA-N 298.415 3.522 0 50 CHAA c1ccc(-c2ccccc2-c2nc([C@@H]3CCOC3)no2)cc1 96140987 MRJQNPQJFOLXOI-CQSZACIVSA-N 292.338 3.908 0 50 CHAA CN(C(=O)c1ccc(Oc2ccccc2)o1)c1cccnc1 170652101 IZYCXSAXLVHYOK-UHFFFAOYSA-N 294.310 3.744 0 50 CHAA CC(C)(NCc1cc(F)ccc1Cl)c1nccs1 189191843 LOZHNRGHQFIXSY-UHFFFAOYSA-N 284.787 3.961 0 50 CHAA C=Cc1ccc(NC(=O)N(C)C2CCSCC2)cc1 299779531 WAFKWUXZZUBMAR-UHFFFAOYSA-N 276.405 3.689 0 50 CHAA Cc1cn2c(-c3cnn(CCC(C)C)c3)cccc2n1 426479816 UJANODZBTHRRBM-UHFFFAOYSA-N 268.364 3.552 0 50 CHAA Cc1c(-c2ccc([C@H](C)N3CCCC3)cc2)cnn1C 426739670 HBKRVXGKBZJJND-ZDUSSCGKSA-N 269.392 3.552 0 50 CHAA Cc1cnc(N[C@@H]2CC[C@H](c3ccc(F)cc3)C2)nc1C 480570098 ZYTCEPIBQWLYEW-GOEBONIOSA-N 285.366 3.981 0 50 CHAA CC[C@@H](NC1CCN(c2ccccc2)CC1)c1cccnc1 534592139 JMGLMFZISHYNEW-LJQANCHMSA-N 295.430 3.791 0 50 CHAA CC(C)[C@H](NC(=O)c1sccc1Cl)c1cccnc1 534649337 YDMODYCLOXOARB-LBPRGKRZSA-N 294.807 3.924 0 50 CHAA Cc1cc(C(=O)Nc2ccccc2CN2CCCC2)c(C)o1 825303727 SWFYIXMQADOBBJ-UHFFFAOYSA-N 298.386 3.745 0 50 CHAA Cc1cc(-c2ccccn2)ccc1OC[C@@H]1C[N@]1CC(C)C 1875384363 GEDNFYGQIWJKCS-UWJYYQICSA-N 296.414 3.776 0 50 CHAA COc1ccn2c(-c3ccc(Cl)cc3)cnc2c1 2325776959 QSSKTEIHYHLOES-UHFFFAOYSA-N 258.708 3.663 0 50 CHAA CCCc1ncc(NC(=O)c2csc(C)c2CC)cn1 2325840434 ACKCUPPOKSBAQH-UHFFFAOYSA-N 289.404 3.614 0 50 CHAA Oc1ccc(-c2noc(-c3cc4ccoc4cc3F)n2)cc1 2325855712 MDIVUWNTVNFZLO-UHFFFAOYSA-N 296.257 3.995 0 50 CHAA Cc1ccc2oc(=O)c3c(c2c1)C[C@@H](C(F)(F)F)S3 236376 MQTDMBYZUFUOQV-JTQLQIEISA-N 286.274 3.681 0 50 CHAA O=C(O)c1cccc(COc2ccccc2Cl)c1 280728 XRLOVVNQWKZVHK-UHFFFAOYSA-N 262.692 3.617 0 50 CHAA Cc1ccc(NCC(=O)c2ccccc2)cc1Cl 287443 BYLKIFQQXNFTAK-UHFFFAOYSA-N 259.736 3.943 0 50 CHAA aggregator O=C(COC(=O)c1ccccc1)c1ccc2ccccc2c1 460832 CJNYHSNSXHZVSA-UHFFFAOYSA-N 290.318 3.880 0 50 CHAA Cc1cccc(OCC(=O)NC2CCCCCCC2)c1C 462185 ITRRFLBGMKYAAM-UHFFFAOYSA-N 289.419 3.911 0 50 CHAA Cc1ccc(C)c([C@H](C)NC(=O)[C@H](C)Oc2ccccc2)c1 476111 VUHLTSXWQQFEPB-HOTGVXAUSA-N 297.398 3.948 0 50 CHAA Cc1ccc(C)c(Cn2c([C@@H](C)O)nc3ccccc32)c1 572493 IIIKCEKPMUWIPM-CQSZACIVSA-N 280.371 3.755 0 50 CHAA COc1ccc(NC(=S)Nc2cccc(F)c2)cc1 619526 HRKZPYOHDDXZDP-UHFFFAOYSA-N 276.336 3.643 0 50 CHAA CCCCCCc1cc(O)c2c(C)cc(=O)oc2c1 2470303 HJFXPHVCRWMZQC-UHFFFAOYSA-N 260.333 3.930 0 50 CHAA Cc1cccc(-n2cc(CO)c(-c3ccc(Cl)cc3)n2)c1 2544756 VSRNJNLNGPWIJE-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccco1)N2 3905473 JRMFPRLCQZRNAX-HFBAOOFYSA-N 255.317 3.832 0 50 CHAA biogenic C[C@H](CCc1ccc(O)cc1)NCc1ccc(F)cc1 4989454 YOLGKMBQIMACLW-CYBMUJFWSA-N 273.351 3.642 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccoc2C)c(C)c1 13328787 KKMMRGIJBGGSLJ-LBPRGKRZSA-N 257.333 3.696 0 50 CHAA CO[C@H](Sc1ccccc1)[C@@H](O)C1CCCCC1 43199030 MWQRWGXOBCUYGD-LSDHHAIUSA-N 266.406 3.692 0 50 CHAA O=C1C2(CCCCC2)[C@@H](N2CCCC2)[C@]12CC=CCC2 43215043 XPHRGMDHYLOARH-DOTOQJQBSA-N 273.420 3.711 0 50 CHAA CCN1CCOc2c(O)cc(-c3ccccc3C)cc2C1 67741145 NYAGTEBEDHQWBV-UHFFFAOYSA-N 283.371 3.582 0 50 CHAA c1ccc(-c2ccnc(N[C@@H]3CCc4ccccc43)n2)nc1 97572229 JRAXTXCOVHUTTF-OAHLLOKOSA-N 288.354 3.638 0 50 CHAA COc1cccc(-c2cc3cc(C(=O)O)ccc3o2)c1 114956346 AELYXYUTMFATHK-UHFFFAOYSA-N 268.268 3.807 0 50 CHAA C[C@H](c1ccc(C(=O)O)o1)N1CC[C@@H](c2ccccc2)C1 217990373 XDOMRYDHWLBXEU-TZMCWYRMSA-N 285.343 3.528 0 50 CHAA CC(C)Cc1ccccc1C(=O)Nc1ccc(CCO)cc1 240225344 DHHQAQAFRBEKRF-UHFFFAOYSA-N 297.398 3.672 0 50 CHAA C[C@@H]1CC[C@@H](n2cc(C(=O)C(F)(F)F)cn2)C[C@H]1C 251958267 XIXBRAQXQGCRHW-FXPVBKGRSA-N 274.286 3.625 0 50 CHAA COc1ccc(-c2coc3ccc(O)cc23)c(F)c1 252509310 YKRZEHDTOYCCPB-UHFFFAOYSA-N 258.248 3.953 0 50 CHAA C[C@H]1CN(C(=O)c2ccoc2)CC[C@H]1c1ccccc1 336400510 PPDLPNKKKZHMLO-XJKSGUPXSA-N 269.344 3.545 0 50 CHAA CO[C@@H](C)c1cccc(-c2cc(C(F)(F)F)n[nH]2)c1 426712783 QKRKBDONXAJTJS-QMMMGPOBSA-N 270.254 3.803 0 50 CHAA Cc1ccccc1C[C@@H](NCC1=CCCOC1)c1ccco1 863983301 FNZGWDKCLASMFV-GOSISDBHSA-N 297.398 3.808 0 50 CHAA CC[C@H]1C=CCN1C(=O)c1cc2c(Cl)cccc2[nH]1 952869358 HRNJKECDJSVRMX-JTQLQIEISA-N 274.751 3.612 0 50 CHAA O[C@@H]1CCN(Cc2ccc3ccccc3c2)[C@@H](C2CC2)C1 1772710714 DHOZAMZUBMZXIU-RTBURBONSA-N 281.399 3.575 0 50 CHAA O=C1CC[C@H](c2ccccc2)CCN1CC1CCC1 2356160045 ANQIUNSNMGRIFG-INIZCTEOSA-N 257.377 3.583 0 50 CHAA Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Cl 29812 IMQJGZLZQIWDCK-UHFFFAOYSA-N 295.791 3.590 0 50 CHAA COc1ccc(C=O)cc1COc1ccccc1Cl 37199 NXOBYCAKTJTHNU-UHFFFAOYSA-N 276.719 3.740 0 50 CHAA COc1cc(SC)ccc1C(=O)N1C[C@H](C)C[C@@H](C)C1 285619 HKTNTGVEXFUDOI-VXGBXAGGSA-N 293.432 3.535 0 50 CHAA COc1ccc(CC(=O)Nc2cccc3c2CCCC3)cc1 298836 BMEVZNWMKVXKOD-UHFFFAOYSA-N 295.382 3.755 0 50 CHAA Cc1cc(C)cc(NC(=O)NCc2ccccc2)c1 397099 AUQNLNOFASHEBC-UHFFFAOYSA-N 254.333 3.625 0 50 CHAA COc1ccc(CC(=O)Nc2cccc(C)c2C)cc1OC 1230024 IIZCDSBMNCKQLL-UHFFFAOYSA-N 299.370 3.502 0 50 CHAA C[C@H](NC(=O)Nc1ccccc1F)c1ccccc1 1752561 BIZDHSJZXOELEG-NSHDSACASA-N 258.296 3.708 0 50 CHAA COc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1 2684516 MDWAVLNAZVXCPT-UHFFFAOYSA-N 297.383 3.540 0 50 CHAA CC(C)C(NC(=O)CSCc1ccccc1)C(C)C 2983621 MKDSWAKRFARBEU-UHFFFAOYSA-N 279.449 3.717 0 50 CHAA O=C(CSc1ccc(F)cc1)Nc1cccc(F)c1 3598157 XFSHOUNLXGXSBL-UHFFFAOYSA-N 279.311 3.696 0 50 CHAA COc1cc(CO)ccc1OCc1ccc(F)cc1Cl 4840666 ZDRKQDTUGXBIBR-UHFFFAOYSA-N 296.725 3.559 0 50 CHAA CC(C)(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 4842579 KZLLRHIONPCVEU-UHFFFAOYSA-N 295.342 3.874 0 50 CHAA CCc1ccccc1NC(=O)NCc1cccs1 6730692 AHXPVDYJSXBLQP-UHFFFAOYSA-N 260.362 3.632 0 50 CHAA COc1ccc2c(c1)CC[C@@H](c1ccccc1)C2=O 21301343 XSTDIWNKASNIET-HNNXBMFYSA-N 252.313 3.608 0 50 CHAA O=C(Nc1ccccc1OC(F)(F)F)c1ccccc1 9456772 HKWWCBDPEWARGA-UHFFFAOYSA-N 281.233 3.838 0 50 CHAA Cc1cc(Cl)cc(C)c1I 57326488 BYYCLAOKMYRFLD-UHFFFAOYSA-N 266.509 3.561 0 50 CHAA Cc1ccccc1OC[C@@H](C)NC(=O)Nc1ccccc1 55087931 UXJAPJFZMYLEAY-CQSZACIVSA-N 284.359 3.584 0 50 CHAA COCCCc1nc(-c2cc(C)ccc2OC)cs1 353896329 CDSJTQLINDDVCI-UHFFFAOYSA-N 277.389 3.706 0 50 CHAA O=C1N[C@@H]2CCCC[C@H]2C1(c1ccccc1)c1ccccc1 149602238 VQOALIIWEHHEIA-QZTJIDSGSA-N 291.394 3.661 0 50 CHAA Cc1cccnc1CN(C)Cc1cccc([C@@H](C)N(C)C)c1 215054044 MVFPUFBFGLURFE-MRXNPFEDSA-N 297.446 3.645 0 50 CHAA Cc1nc(CN(C)Cc2csc(-c3ccccc3)n2)co1 72166844 CSOINNRZHXNXIS-UHFFFAOYSA-N 299.399 3.739 0 50 CHAA C[C@@H]1CCCN(CCNc2cccc3ccccc23)C1 71771279 QMQSUAWODIMSAN-OAHLLOKOSA-N 268.404 3.984 0 50 CHAA CCc1c(Cl)c(C)cc(OC(=O)NC)c1Cl 71772710 VKUODZNCFGSXLO-UHFFFAOYSA-N 262.136 3.582 0 50 CHAA CCCc1nnc(-c2ccc([C@@H](C)N(C)C)cc2)s1 426658202 JRPHCYJMQPBNEP-LLVKDONJSA-N 275.421 3.780 0 50 CHAA C[C@]12CC[C@H]3[C@H](CC[C@H]4CC(=O)CC[C@H]43)[C@@H]1CC[C@H]2O 253596446 RHVBIEJVJWNXBU-HRGASLGJSA-N 276.420 3.569 0 50 CHAA CN(C(=O)OC(C)(C)C)c1cc(Cl)cnc1Cl 261494107 QCXMMTVDDHBLNT-UHFFFAOYSA-N 277.151 3.760 0 50 CHAA CC(C)c1nc2ccc(NC(=O)[C@@H](C)n3cccc3)cc2[nH]1 263587002 AXZJVXUHWYUDLI-GFCCVEGCSA-N 296.374 3.688 0 50 CHAA C/C=C(\C)CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 584904429 XQVHUDAFCAUCJH-ARINDLOOSA-N 276.468 3.682 0 50 CHAA O=C(c1ccoc1)N1CCCSc2ccc(F)cc21 190431199 YZVWLMROLPKLBF-UHFFFAOYSA-N 277.320 3.561 0 50 CHAA Cc1cc(Br)c2cc(F)cc(F)c2n1 36075626 BMDJTKNFPQFHEW-UHFFFAOYSA-N 258.065 3.584 0 50 CHAA in-vitro Cc1cccc(C(C)C)c1NC(=O)c1c(C)noc1C 5443036 ZLLIBYQVVZTYME-UHFFFAOYSA-N 272.348 3.976 0 50 CHAA CCCC(=O)Nc1nn(CC)c2nc3cc(C)ccc3cc12 5499022 ZNDCKRIYGKLITH-UHFFFAOYSA-N 296.374 3.651 0 50 CHAA COCCCCC(=O)c1ccc(C(F)(F)F)cc1 16158744 VYKSRLDHXQURKA-UHFFFAOYSA-N 260.255 3.705 0 50 CHAA in-vitro CC(C)(C)OC(=O)NCCCc1cccc2c1CCCN2 1857783643 IENLYVLCHIXSMF-UHFFFAOYSA-N 290.407 3.502 0 50 CHAA COC(=O)c1ccc(COc2cccc(C)c2C)cc1 618324 VGRNVXLBDXQXIM-UHFFFAOYSA-N 270.328 3.669 0 50 CHAA c1cc(CN[C@H]2CC[C@H]3CC[C@H]2O3)cc(CC2CCC2)c1 2325841872 IIJONKLMCHXUMG-GBESFXJTSA-N 285.431 3.829 0 50 CHAA CC(=O)c1c(C)nc(-c2ccc(Cl)c(Cl)c2)n1O 198007 DIEDUXLLQSEJIU-UHFFFAOYSA-N 285.130 3.605 0 50 CHAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(O)c1 388955 MUXHPBRGFKUQDV-UHFFFAOYSA-N 262.696 3.690 0 50 CHAA Cc1ccc(NC(=O)CSc2ccc(F)cc2)cc1 469808 PAMOKXXUSBEDKA-UHFFFAOYSA-N 275.348 3.865 0 50 CHAA CC(=O)c1cccc(NC(=O)Nc2ccc(F)cc2C)c1 609493 PRNZDQUTRBHORY-UHFFFAOYSA-N 286.306 3.981 0 50 CHAA CCN1CCC(NCc2ccc(Cl)cc2Cl)CC1 758086 LMLLWUKWVHNBHE-UHFFFAOYSA-N 287.234 3.567 0 50 CHAA C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 1622464 SATGIBNNISQKBG-JTQLQIEISA-N 284.746 3.518 0 50 CHAA CCCN(CCC)CCc1c[nH]c2ccc(OC)cc12 2539058 PNHPVNBKLQWBKH-UHFFFAOYSA-N 274.408 3.841 0 50 CHAA in-vitro CCn1c2ccccc2c2cc(NC(=O)CC(C)=O)ccc21 2572836 YHLQJWXBCLATEE-UHFFFAOYSA-N 294.354 3.732 0 50 CHAA CC[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1 2877530 HUECLCCOILERFD-GOSISDBHSA-N 281.399 3.757 0 50 CHAA Cc1cc(Br)ccc1OCCN1CCCCC1 4845274 DZCSTVJISZHBOP-UHFFFAOYSA-N 298.224 3.622 0 50 CHAA Cn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S 6557183 DXHFMBUGQXDVFF-UHFFFAOYSA-N 285.825 3.564 0 50 CHAA O=C(c1ccsc1)N1CCC[C@@H]1c1ccc(F)cc1 55540652 QMPDIVVKCOZUGY-CQSZACIVSA-N 275.348 3.865 0 50 CHAA CC[C@H](C)NC(=O)c1c(Cl)nc(C)c(Cl)c1C 269532 MPTQRQQURAAZGA-LURJTMIESA-N 275.179 3.534 0 50 CHAA COc1ccc(C(=O)Nc2cc(C3CCCC3)[nH]n2)c(C)c1 331942821 NFEINYZGUBEFQH-UHFFFAOYSA-N 299.374 3.637 0 50 CHAA CC(C)c1nc2c(Cl)cc(C(F)(F)F)cn2c1CO 33503454 LJSFSKXNYZMBMA-UHFFFAOYSA-N 292.688 3.622 0 50 CHAA Cc1ccc(CN2CCC[C@@H]2c2nc3ccccc3n2C)o1 72163986 PJRKUXKOVQETMG-QGZVFWFLSA-N 295.386 3.812 0 50 CHAA Oc1ccc(F)cc1-c1ccc(-c2ccn[nH]2)cc1 32551080 SZTRTFZEOLXNFA-UHFFFAOYSA-N 254.264 3.588 0 50 CHAA Fc1ccc(OC2CCCC2)cc1Br 137565089 YMRCSWLAWJMKAY-UHFFFAOYSA-N 259.118 3.910 0 50 CHAA O=C(NCCc1csc2ccccc12)C1[C@@H]2CCC[C@@H]12 178133145 OBFCOJMMENQOKY-ZIAGYGMSSA-N 285.412 3.606 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1 426538660 UZZQAQUFOXVEEV-AWEZNQCLSA-N 293.370 3.701 0 50 CHAA CCn1ccc(CN2CCCCC[C@H]2c2ccco2)n1 244633430 GCWMDIDOCBQRTR-HNNXBMFYSA-N 273.380 3.613 0 50 CHAA C[n+]1cccc([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@@H]32)c1 245380113 RSUINDYISXUKNH-OKYOBFRVSA-N 284.423 3.868 0 50 CHAA biogenic C[C@]12CC[C@@H]3[C@H](CC(=O)[C@]45C[C@H]4CC[C@@]35C)[C@@H]1CCC2=O 257345527 ABXKYAJHLPGJLD-SWAZEELISA-N 286.415 3.777 0 50 CHAA CCOC(=O)Cc1ccc(Cl)c(Cl)c1OC(F)F 263623755 KLUNJBYFZCYMOT-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Clc1cc(Cl)cc(-c2cn(CC3CC3)nn2)c1 1875357805 XJYRWLICUJGGMJ-UHFFFAOYSA-N 268.147 3.662 0 50 CHAA COc1ccc(CNc2ncnc3c(C)cccc23)cc1 170668990 NMSANGKWAAVYCD-UHFFFAOYSA-N 279.343 3.559 0 50 CHAA Cc1ccccc1C1(NC(=O)CCc2ccncc2)CCC1 585090529 GJUMLPKHXKKXPQ-UHFFFAOYSA-N 294.398 3.518 0 50 CHAA O=C(N[C@H]1CC=CCC1)c1ccccc1C(F)(F)F 172481677 APFCOMIQTFCAAJ-JTQLQIEISA-N 269.266 3.544 0 50 CHAA COCC(=O)Nc1cccc(-c2ccc([C@@H](C)OC)cc2)c1 1506397657 WNXZFJBAYDALTI-CYBMUJFWSA-N 299.370 3.646 0 50 CHAA O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1Cl 97058 JACSENVPDSAIKG-GXDHUFHOSA-N 283.714 3.685 0 50 CHAA CC[C@@H](C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1 473456 WMHSFCNWWYFBSS-VPIOIWJLSA-N 272.175 3.921 0 50 CHAA Cc1cc(C)c(Cn2ccnc2-c2ccc(Cl)o2)cn1 1875247019 PIBPOJXQGKVYTF-UHFFFAOYSA-N 287.750 3.857 0 50 CHAA C[C@@H](NCc1cc[nH]n1)c1cc(Cl)cc(Cl)c1F 692315130 RLLZTGWRUNLSLW-SSDOTTSWSA-N 288.153 3.706 0 50 CHAA Cc1ccccc1COc1ccc(Cl)cc1C(=O)O 11827972 KFBVQXZOAPISBM-UHFFFAOYSA-N 276.719 3.926 0 50 CHAA C[C@H]1CCCN(C(=O)c2cccc(Cl)c2Cl)C1 13328891 PNSLQKWMLAXDSE-VIFPVBQESA-N 272.175 3.866 0 50 CHAA CCc1ccc(NC(=O)c2ccc3snnc3c2)cc1 15828423 BYAPJKMKDLTXIV-UHFFFAOYSA-N 283.356 3.506 0 50 CHAA c1ccc(CC[C@@H]2CCCCN2CCc2cccnc2)nc1 19792893 HPMJVMQYNPPQCS-IBGZPJMESA-N 295.430 3.506 0 50 CHAA CCN1CC[C@H](n2ccnc2-c2oc3ccccc3c2C)C1 1857731962 VYRBIULMOZMEGM-AWEZNQCLSA-N 295.386 3.871 0 50 CHAA COc1nc2ccccc2cc1-c1cccc(C(=O)O)c1 1875243201 VZUYAOJREPTPOK-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1cccc(C)c1 271601 CYNTXZLFTPCBBT-UHFFFAOYSA-N 275.735 3.909 0 50 CHAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCNC1 19803927 DDOUSLZEXAVQAW-QGZVFWFLSA-N 265.356 3.536 0 50 CHAA CCN(CC)C(=O)c1ccc(Br)cc1Cl 35274114 IFMVHORCFRIXQD-UHFFFAOYSA-N 290.588 3.585 0 50 CHAA in-vitro O=C(Nc1ccc(Cl)nc1)C1C2CC3CC(C2)CC1C3 236070548 ARKUNXXXYZKMDN-UHFFFAOYSA-N 290.794 3.746 0 50 CHAA COc1ccc(CC[C@H](C)NCc2nc(C)cs2)cc1 38091006 CGXZAVWPEMGLRT-LBPRGKRZSA-N 290.432 3.571 0 50 CHAA Cc1ccc2c(NCCc3cnccn3)ccnc2c1Cl 2325854548 JJUDQLJJBUCPRC-UHFFFAOYSA-N 298.777 3.641 0 50 CHAA O=C1CCC[C@H](c2ccc(-c3cccc4[nH]ncc34)cc2)N1 2325861135 GQUJJJOUSNXRPL-MRXNPFEDSA-N 291.354 3.571 0 50 CHAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCO1 48784 IZJFTBAEMFDANC-MRXNPFEDSA-N 283.327 3.596 0 50 CHAA COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 101662 HTBLZWXMQKKEOJ-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 308442 ZRCKNYKGAZSHSY-UHFFFAOYSA-N 251.635 3.707 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C)cc1 369247 CDBIAKDFBMVUAC-INIZCTEOSA-N 269.344 3.791 0 50 CHAA Cc1cc(Cl)ccc1NC(=O)Oc1ccccn1 395298 QOSHZSVCTREUOH-UHFFFAOYSA-N 262.696 3.654 0 50 CHAA Cc1cc(=O)oc2cc(OCCc3ccccc3)ccc12 407802 HKODOUVMSMKVQG-UHFFFAOYSA-N 280.323 3.723 0 50 CHAA biogenic COC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1 518188 INSKMAHUIVVJLN-UHFFFAOYSA-N 279.295 3.795 0 50 CHAA biogenic CCCOC(=O)c1cccc(NC(=O)c2cccs2)c1 1771267 VDFKNWBOAANRRR-UHFFFAOYSA-N 289.356 3.567 0 50 CHAA Cc1ccccc1C(=O)NCCCCc1ccccc1 2114796 ANMPETLHIICVBT-UHFFFAOYSA-N 267.372 3.748 0 50 CHAA CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 2150900 FFNBFZWIBOIPIV-UHFFFAOYSA-N 288.343 3.977 0 50 CHAA biogenic,in-vitro O=C(O)c1ccccc1-c1ocnc1Cc1ccccc1 2356154324 QUAKGEUKFXRZCX-UHFFFAOYSA-N 279.295 3.631 0 50 CHAA CCOc1ccccc1OCCCN1CCC[C@@H](C)C1 3003749 CCUXRNLEULXPHR-OAHLLOKOSA-N 277.408 3.586 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1ccc(F)cc1F 6726804 UPQCYYSEBAWYQM-UHFFFAOYSA-N 292.285 3.926 0 50 CHAA CC(C)Oc1ccc(C(=O)N(C)c2ccccc2)cc1 6747649 GCYGLBUFTZQUIK-UHFFFAOYSA-N 269.344 3.750 0 50 CHAA Cc1ccc(CCC(=O)N2CCc3ccccc3C2)cc1 10328120 VCXCGHKQYDGHIU-UHFFFAOYSA-N 279.383 3.513 0 50 CHAA CC[C@H](C)NCCOCCOc1c(C)cc(Cl)cc1C 2822814 NEEPJVKFFAHATP-AWEZNQCLSA-N 299.842 3.740 0 50 CHAA Cc1cnc(NC(=O)CSc2ccc(Cl)cc2)s1 8071712 WFIYTRDEFJNNRK-UHFFFAOYSA-N 298.820 3.836 0 50 CHAA CCCCN(Cc1ccco1)C(=O)c1nc2ccccc2[nH]1 67756382 ZYNCWXKFIBEQFE-UHFFFAOYSA-N 297.358 3.598 0 50 CHAA Cc1cccc([C@@H](C)N2CCC(c3ncco3)CC2)c1 864097168 PCMDOJHUSCRKKB-CQSZACIVSA-N 270.376 3.924 0 50 CHAA COc1ccc(CN(C)[C@@H](C)c2ccccn2)c(C)c1C 65429817 GIVSZZCCKXCVCK-HNNXBMFYSA-N 284.403 3.900 0 50 CHAA CCC(=O)N[C@H](c1ccccc1)c1ccccc1C 71384959 SOOYWBUPGGCXIZ-QGZVFWFLSA-N 253.345 3.611 0 50 CHAA O[C@H]1[C@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 230032203 USAKVYHRWZXKIZ-WKWVNEEDSA-N 293.410 3.849 0 50 CHAA CCOC(=O)c1ccc(Cl)c(OC(F)F)c1Cl 263624525 RHPRIXZQIDCVMH-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Cc1c(C(=O)O)cccc1-c1cc(O)ccc1Cl 65351252 IKXZFFSKUCRXOB-UHFFFAOYSA-N 262.692 3.719 0 50 CHAA in-vitro CC(C)c1nocc1CNc1ccc2c(c1)CCCC(=O)N2 1875284917 VRFUDHGOBIPAHS-UHFFFAOYSA-N 299.374 3.685 0 50 CHAA COc1cccc([C@@H](C)N(C)C(=O)c2cccn2C2CC2)c1 952988348 ICRURZADNUGSAZ-CYBMUJFWSA-N 298.386 3.665 0 50 CHAA C[C@@H]1CCC[C@@H](C)N(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 225386791 HNKLYJHMPJWWDI-OWYFMNJBSA-N 263.425 3.850 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccccc1N1CCCC1 464068 LFEQLYSYSUCTQR-OUKQBFOZSA-N 292.382 3.939 0 50 CHAA Cc1nnsc1[C@@H](C)Oc1ccccc1Cl 1615055974 WLABXGRPNNXKMK-MRVPVSSYSA-N 254.742 3.640 0 50 CHAA CCc1ccc([C@H](C)NC(=O)c2ccccc2OC)cc1 13327809 VBWVHZNQLNWSTJ-ZDUSSCGKSA-N 283.371 3.749 0 50 CHAA C[C@@H](N)Cc1c2ccoc2c(Br)c2ccoc12 13782372 GIKPTWKWYXCBEC-SSDOTTSWSA-N 294.148 3.831 0 50 CHAA in-vitro CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@@H]32)c1 169620817 JGHLKYZOSXUQGC-IXDOHACOSA-N 283.371 3.820 0 50 CHAA C[C@H]1C[C@H](n2ccnc2-c2ccccc2Cl)CCN1 1857736667 VZUBLLZUDSRPSA-NWDGAFQWSA-N 275.783 3.517 0 50 CHAA COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O 150939 LWYJCVVIVLBLID-UHFFFAOYSA-N 296.322 3.791 0 50 CHAA biogenic,in-vitro COc1cccc2c(NC(=O)c3cccs3)cc(C)nc12 16649630 GTHUJBXVPUSZME-UHFFFAOYSA-N 298.367 3.866 0 50 CHAA Cc1ccc(CN[C@@H]2CCCC(F)(F)CC2)nc1C 1775991064 DHWOTJCAXDBOFZ-CYBMUJFWSA-N 268.351 3.756 0 50 CHAA CCc1ccccc1NC(=O)[C@H](C)Oc1ccc(OC)cc1 119591 FQDUHGAPXPSLPV-ZDUSSCGKSA-N 299.370 3.664 0 50 CHAA COc1ccc2c(c1)C(=O)C[C@@H](c1ccccc1F)O2 235474 ZEWWYULIPGVKHG-INIZCTEOSA-N 272.275 3.541 0 50 CHAA biogenic Cc1ccc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc1 309386 CTILFSOVPLPYHY-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA C[C@H](OC(=O)c1ccccc1C(=O)O)[C@H](C)c1ccccc1 390821 MECVHYVOTUSIFV-STQMWFEESA-N 298.338 3.734 0 50 CHAA COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1 446405 PDIBOQMOKOEPCF-UHFFFAOYSA-N 266.300 3.721 0 50 CHAA COc1ccc(CN(C(C)=O)c2cccc(C)c2C)cc1 472445 CTRFJCBFOBCGDD-UHFFFAOYSA-N 283.371 3.865 0 50 CHAA Cc1ccc(F)c(NC(=O)[C@H](C)Oc2ccccc2)c1 2868482 SGLFRTRKCZUVFJ-LBPRGKRZSA-N 273.307 3.540 0 50 CHAA CCCCOc1cc2oc(=O)cc(C)c2cc1CC 2949979 BNGMEFMSHMMEFL-UHFFFAOYSA-N 260.333 3.843 0 50 CHAA CCc1cc2c(=O)n(-c3ccccc3)c(=S)[nH]c2s1 3316235 PCAXCVXHDZNKFW-UHFFFAOYSA-N 288.397 3.672 0 50 CHAA COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1O 3905828 WXSCVYJSVRNEBH-VMPITWQZSA-N 293.322 3.825 0 50 CHAA biogenic Cc1oc(-c2cccc(Cl)c2)nc1CSCC(=O)O 3913601 OUDOFLGGQJCVDE-UHFFFAOYSA-N 297.763 3.621 0 50 CHAA Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12 5730088 LKXDFZSJWKPGBW-UHFFFAOYSA-N 268.268 3.599 0 50 CHAA CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C 8498640 YRZOIRJNJLZJKN-OAHLLOKOSA-N 299.370 3.800 0 50 CHAA C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 8552374 JXQJDYXWHSVOEF-JKEDJMADSA-N 286.415 3.999 0 50 CHAA biogenic CSc1ccccc1NC(=O)COc1cccc(C)c1 13331465 RJLIYHVOIUKUNP-UHFFFAOYSA-N 287.384 3.734 0 50 CHAA Cc1ccc(OCc2nc3cc(F)ccc3[nH]2)cc1C 15833509 JJDOKTFLEWKTOH-UHFFFAOYSA-N 270.307 3.898 0 50 CHAA Cc1ccc(OCCCCCCN2CCOCC2)cc1C 19607300 NNTMDRXKJJFJHW-UHFFFAOYSA-N 291.435 3.575 0 50 CHAA Oc1cccc(-c2nccn2CCCCc2ccccn2)c1 72154418 CUMAMQQECVVOPY-UHFFFAOYSA-N 293.370 3.674 0 50 CHAA Cc1nc([C@H](C)N(C)C(=O)c2ccsc2)c(C)s1 82138662 VIBRUHPMTNTHAX-QMMMGPOBSA-N 280.418 3.655 0 50 CHAA CCN(CC)C(=O)c1ccc(-c2ccccc2O)cc1 85479309 DQLIAUVULFGXSF-UHFFFAOYSA-N 269.344 3.541 0 50 CHAA in-vitro O=C([C@H]1CC=CCC1)N1CC[C@H](c2c(F)cccc2F)C1 184934165 JCKOIEVMABGXKO-STQMWFEESA-N 291.341 3.637 0 50 CHAA CC[C@H](C(=O)O)N1CCC(c2cccc3ccccc23)CC1 262424828 QXUYLTATZHCPSN-GOSISDBHSA-N 297.398 3.882 0 50 CHAA Clc1cc(-c2nc(-c3ccsc3)no2)ccn1 328579332 BAUFVLBOALAAGX-UHFFFAOYSA-N 263.709 3.514 0 50 CHAA Cc1cc(C(=O)NC[C@@H](c2cccnc2)C(C)C)cs1 585081892 WCWLFLFNMUSXMS-OAHLLOKOSA-N 288.416 3.621 0 50 CHAA CCCCCOCC(=O)Nc1c(C)csc1Cl 585114342 BMXXJXRXUTWSOF-UHFFFAOYSA-N 275.801 3.855 0 50 CHAA C=CC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 888102388 TZLSQNDTTTYQJJ-GFCCVEGCSA-N 272.373 3.536 0 50 CHAA Cc1ccc2c(c1)OC(C)(C)C[C@@H]2Nc1cncc(C)n1 1529119585 KFILDWKRQADSBD-AWEZNQCLSA-N 283.375 3.808 0 50 CHAA Cc1cncc(/C=C/C(=O)O[C@H]2C[C@H](c3ccccc3)C2)c1 2325750140 NOORJIWPCZZHGH-MPFJMEAESA-N 293.366 3.893 0 50 CHAA Fc1cc(-c2nccc3ncccc23)c2ncccc2c1 2356149956 ZTOFCNJVTIQVPS-UHFFFAOYSA-N 275.286 3.984 0 50 CHAA O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12 139929 NANFYPCPHFMPPQ-UHFFFAOYSA-N 278.716 3.881 0 50 CHAA aggregator COc1ccc(N[C@H](C)CCc2ccc(O)cc2)cc1 182350 VNFOAITYQXMRQH-CYBMUJFWSA-N 271.360 3.834 0 50 CHAA O=C(Nc1cccc(Cl)c1)NC1CCCCC1 201053 WUPWWTKSYQSCFQ-UHFFFAOYSA-N 252.745 3.794 0 50 CHAA in-vivo CC1CCC(NC2CCN(Cc3ccccc3)CC2)CC1 279567 FDRXYHMDSMRQCH-UHFFFAOYSA-N 286.463 3.819 0 50 CHAA O=[S@@]1c2ccccc2Nc2cc(C(F)(F)F)ccc21 285667 VKRTUWUTKOOJRM-IBGZPJMESA-N 283.274 3.929 0 50 CHAA O=C(O)c1ccccc1-c1ccc(OC(F)(F)F)cc1 2528988 JPLHXHHURMRLGR-UHFFFAOYSA-N 282.217 3.950 0 50 CHAA Cc1cc(C)c2c(CC(=O)NCc3ccccc3)coc2c1 4813689 QEYJCMUKAMEUOL-UHFFFAOYSA-N 293.366 3.909 0 50 CHAA FC(F)(F)c1cc(-c2ccc(Br)cc2)[nH]n1 5151871 IJXYMIRDVATCHK-UHFFFAOYSA-N 291.070 3.858 0 50 CHAA CC(C)N(C(=O)c1cc(C(=O)c2ccccc2)c[nH]1)C(C)C 5522536 JCMBIYJOUWUKNX-UHFFFAOYSA-N 298.386 3.505 0 50 CHAA CC(C)Oc1ccc(C(=O)NC2CCCCCC2)cc1 6434013 HTHFTAQEGSNQMQ-UHFFFAOYSA-N 275.392 3.926 0 50 CHAA COc1ccc(C(=S)Nc2ccc(C)cc2)cc1 8687551 IWVCEMRFDGIEMT-UHFFFAOYSA-N 257.358 3.791 0 50 CHAA COC(=O)c1ccc(C(C)(C)C)c(Br)c1 19801646 KXCQBZYCOHEWHO-UHFFFAOYSA-N 271.154 3.533 0 50 CHAA Fc1c(Cl)c(Br)cc2cccnc12 85477232 QHMLGOVAVIKSDC-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro CCc1nc2c(o1)C[C@@H](c1ccc(C)cc1C)CC2=O 199383272 CPKZCQHJDFSOJT-LBPRGKRZSA-N 269.344 3.767 0 50 CHAA in-vitro CO[C@H](C)c1nc(CN2CCC[C@@H]3CCC[C@@H]32)cs1 229930992 FQNOHJBOXZRDMH-DYEKYZERSA-N 280.437 3.615 0 50 CHAA C[C@@H]1CC[C@H]2[C@H](C1)C2(Br)Br 257359299 ZKKZGKGYJKYXDZ-VQVTYTSYSA-N 267.992 3.539 0 50 CHAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cccc2ccoc12 263536276 ZJRNHVBOIGVTCK-BPUTZDHNSA-N 299.370 3.651 0 50 CHAA C[C@@]1(NC(=O)c2cnc(-c3ccco3)s2)CC=CCC1 331996716 XDRQYGSNWMINOW-OAHLLOKOSA-N 288.372 3.632 0 50 CHAA Cc1ncccc1C(=O)N1CC[C@H](c2ccccc2)C[C@H]1C 342280659 FWJRZNNUHONOHX-PBHICJAKSA-N 294.398 3.798 0 50 CHAA Cc1cccc([C@@H](NC(=O)CCC(C)(C)C)C2CC2)n1 426387819 IQPQCDOZOHFFAA-INIZCTEOSA-N 274.408 3.784 0 50 CHAA CSc1cccc(NC(=O)Nc2cncc(F)c2)c1 439648224 OPHXRSHGRUEENH-UHFFFAOYSA-N 277.324 3.587 0 50 CHAA CCSc1ccccc1NC(=O)C[C@H]1CCCCN1C 823426700 AXYAJUODZIZAHN-CYBMUJFWSA-N 292.448 3.612 0 50 CHAA Cc1nc([C@@H](C)NC/C(=C\CC(C)C)c2ccccc2)n[nH]1 952868404 NFGYVMDAKFHRRA-SWEABUAFSA-N 298.434 3.893 0 50 CHAA C[C@@](O)(CNCc1ccc2c(c1)CCC2)C1CCCCC1 1474112208 WUFKIRPKRREGAE-LJQANCHMSA-N 287.447 3.596 0 50 CHAA Cc1c(F)ccc(-c2ccc(Cn3ccnc3)cc2)c1O 1772701228 JHMVOHTYVNYIQZ-UHFFFAOYSA-N 282.318 3.752 0 50 CHAA Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl 35569 OGCVGDICTLSPMO-UHFFFAOYSA-N 289.718 3.629 0 50 CHAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccccc1 176463 UKSDTQODSUQZKG-ZROIWOOFSA-N 283.714 3.685 0 50 CHAA O=C(O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 186546 UWJPYZVCZQFJDI-SOFGYWHQSA-N 293.116 3.807 0 50 CHAA Fc1ccc(N2CCN(CC3CCCCC3)CC2)cc1 277434 SPZXASWWKLJERY-UHFFFAOYSA-N 276.399 3.528 0 50 CHAA CCOc1ccccc1C(=O)Nc1cccc(CC)c1 375702 LGHRDLLJXQWFLK-UHFFFAOYSA-N 269.344 3.900 0 50 CHAA CCC(=O)c1ccc(OCc2ccccc2)c(C)c1O 391462 SNCPAECTSFJVAN-UHFFFAOYSA-N 270.328 3.872 0 50 CHAA CCCc1sc(N)nc1-c1ccc(Cl)cc1 453334 BAHBNWYVXHGRNB-UHFFFAOYSA-N 252.770 3.998 0 50 CHAA Cc1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1 458677 NBBNBXYCLHTFCN-UHFFFAOYSA-N 293.725 3.805 0 50 CHAA ClC1(Cl)C[C@H]1CSc1nc2ccccc2[nH]1 462888 RBQXYGSWPOAGLK-ZETCQYMHSA-N 273.188 3.849 0 50 CHAA CC(C)Oc1cccc(OCCn2cnc3ccccc32)c1 527838 ZGHOHCFHIUDTDF-UHFFFAOYSA-N 296.370 3.903 0 50 CHAA Cc1cccc(N[C@@H]2SC(=O)N(c3ccccc3)C2=O)c1 973456 PBSUICBBPYGUKY-CQSZACIVSA-N 298.367 3.633 0 50 CHAA CC(=O)c1ccc2c3ccccc3n(C(C)=O)c2c1 1710636 WCTBGRZWLCKATM-UHFFFAOYSA-N 251.285 3.657 0 50 CHAA COc1ccc(-c2csc(C=O)n2)c2ccccc12 2582747 KJFGPNSRBQGQOG-UHFFFAOYSA-N 269.325 3.784 0 50 CHAA CC(=O)Oc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1 2865419 VEKPUBSYAMRLMS-UHFFFAOYSA-N 291.391 3.557 0 50 CHAA CCOc1ccccc1OCCOc1ccccc1F 2984978 ADKORIIBWCIRLX-UHFFFAOYSA-N 276.307 3.682 0 50 CHAA Fc1ccc([C@@H]2NN=C(Cc3ccccc3)S2)cc1 4018006 UAXNECQCZABDEG-OAHLLOKOSA-N 272.348 3.717 0 50 CHAA CCc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 4163197 VFKGJKVQTGKCOJ-UHFFFAOYSA-N 292.338 3.552 0 50 CHAA Cc1cc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c(C)c1 7651840 RBPYUHOMDIMZCC-UHFFFAOYSA-N 297.354 3.635 0 50 CHAA Cc1ccc(CCC(=O)Nc2c(F)cccc2F)cc1 10362733 BNXMYTNNNHUERG-UHFFFAOYSA-N 275.298 3.845 0 50 CHAA CC(C)(C)CC(C)(C)NC1=CC(=O)OC12CCCCC2 13468412 DJSPGPZDNXCAFB-UHFFFAOYSA-N 279.424 3.934 0 50 CHAA COc1ccccc1CCNCc1c[nH]c2ccccc12 23634677 FGOMWIDNXMGCII-UHFFFAOYSA-N 280.371 3.509 0 50 CHAA Oc1ccc(-c2cc(O)cc(Br)c2)cc1 65343749 UKXYKVZENKLOBL-UHFFFAOYSA-N 265.106 3.527 0 50 CHAA in-vitro CCC[C@H](Cn1cnc(-c2ccccc2)c1C)N(C)C 65470645 NMWGQGYQJYLICO-MRXNPFEDSA-N 271.408 3.589 0 50 CHAA Fc1cc(Cl)c(I)c(Cl)c1 67794439 BNDDNJADWILQIT-UHFFFAOYSA-N 290.890 3.737 0 50 CHAA CCOc1ccc(Br)c(F)c1Cl 91301304 JYSJFQALMJSPDV-UHFFFAOYSA-N 253.498 3.640 0 50 CHAA COC(=O)c1cc(-c2cccc(Cl)c2)ccc1F 97757080 NTCLTNQYUXXPNI-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA Fc1ccc(COc2ccc(Br)cn2)cc1 113991839 BVICWRMFEKHJCV-UHFFFAOYSA-N 282.112 3.562 0 50 CHAA Cc1coc(-c2cc(NC(=O)c3cscn3)ccc2C)n1 120705435 RXLRSRJVRKDYQQ-UHFFFAOYSA-N 299.355 3.667 0 50 CHAA Cc1noc(C)c1[C@H](C)CC(=O)Nc1ccccc1F 124302640 MIEYHINZLRGBKM-SECBINFHSA-N 276.311 3.563 0 50 CHAA O=C(Nc1ccc2cc[nH]c2c1)N1CCCCCCC1 194298051 ARCHXQXZZURBCV-UHFFFAOYSA-N 271.364 3.966 0 50 CHAA Cc1cc(CN(Cc2ccccn2)C2CCCCC2)on1 215431115 FZRLBNKCPZRMOH-UHFFFAOYSA-N 285.391 3.713 0 50 CHAA CC(=O)c1c(C)[nH]c(N=Nc2cccc(C(=O)O)c2)c1C 254753375 ZOSPVPUJOQGNSM-UHFFFAOYSA-N 285.303 3.948 0 50 CHAA c1ccc2ncc(CSC[C@@H]3CCCO3)cc2c1 281035278 QXCHUIABDRYFFT-AWEZNQCLSA-N 259.374 3.647 0 50 CHAA CC1(C)CN(Cc2cc3ccccc3[nH]2)[C@H]1[C@@H]1CCCO1 367945339 VZODFKQHMQUWID-IRXDYDNUSA-N 284.403 3.557 0 50 CHAA CC[C@@H](c1ccc(F)cc1F)N1CCC2(CCO2)CC1 377117441 ABKTUOIYUYQFMG-HNNXBMFYSA-N 281.346 3.671 0 50 CHAA O=C(CC1CCC(F)(F)CC1)Nc1ccc(C(=O)O)cc1 630101178 QIJRCXINKILWJC-UHFFFAOYSA-N 297.301 3.539 0 50 CHAA c1ncc(CN2CCC3(CCCCCC3)C2)s1 820408951 CDGBAZWLZFSNJZ-UHFFFAOYSA-N 250.411 3.689 0 50 CHAA c1cncc(Cn2ccnc2-c2ccc3ncccc3c2)c1 1857703429 LTZDZIVCHWLUAO-UHFFFAOYSA-N 286.338 3.542 0 50 CHAA CCn1nc(C2CC2)cc1-c1cc(F)c2ccnc(O)c2c1 1875380285 KSLRTLZJKJCLOJ-UHFFFAOYSA-N 297.333 3.840 0 50 CHAA Cc1nn(-c2ccccc2)c2c1[C@H](O)C[C@@H](c1ccco1)C2 2080385659 VMFHFHFJJIWUDK-XJKSGUPXSA-N 294.354 3.537 0 50 CHAA c1cc(NCc2cc3ncccc3o2)c2cccnc2c1 2325826701 JWPTXTDNTCTNAW-UHFFFAOYSA-N 275.311 3.988 0 50 CHAA Cn1ncc2ncc(-c3cccc(C(F)F)c3)cc21 2325862645 BCJLTQQDOGMRJO-UHFFFAOYSA-N 259.259 3.573 0 50 CHAA COc1ccccc1C(=O)Oc1ccc(C)c(C)c1 129456 ZDESIIAQOQRCMB-UHFFFAOYSA-N 256.301 3.531 0 50 CHAA Clc1ccc(-c2noc(Cc3ccccc3)n2)cc1 317291 OWQPNPKLYSDTBI-UHFFFAOYSA-N 270.719 3.981 0 50 CHAA Cc1ccc(NC(=O)N2CCC(C)CC2)cc1Cl 401800 YWPHVVAMHMCRDH-UHFFFAOYSA-N 266.772 3.912 0 50 CHAA Cc1nc(C)c(Br)c(Cl)c1Br 406555 SFOGWSXQURLBNE-UHFFFAOYSA-N 299.393 3.877 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(C(C)=O)c1 438621 QXLTUNNZYVMTBO-QGZVFWFLSA-N 297.354 3.685 0 50 CHAA O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1F 450569 JXQQQUXRKTXIPR-UHFFFAOYSA-N 291.281 3.780 0 50 CHAA Cc1cc(C)c(NC(=O)Cc2cccs2)c(C)c1 452075 KWRHYANNNBBZEX-UHFFFAOYSA-N 259.374 3.855 0 50 CHAA Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2F)c1C 465985 LWCKAIUVVSTTBM-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA C[C@H](NC(=O)c1csc2c1CCCC2)c1ccncc1 1056056 WPHIPDICDFTUHX-NSHDSACASA-N 286.400 3.513 0 50 CHAA Cc1cccc(O[C@H](C)C(=O)Nc2ccc(F)cc2F)c1 3524156 KAHZSDSIGIQWLK-LLVKDONJSA-N 291.297 3.679 0 50 CHAA Cc1cc(C)nc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 4357561 YRYSXHINXHFDHZ-UHFFFAOYSA-N 284.403 3.853 0 50 CHAA CCCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1 6396857 LLRDIVPBRUXPHT-UHFFFAOYSA-N 276.380 3.800 0 50 CHAA CC(=O)Nc1ccc(NC(=O)Nc2cccc(C)c2C)cc1 6725413 KVZRPIYSZYOCOE-UHFFFAOYSA-N 297.358 3.906 0 50 CHAA CC(=O)Oc1cccc(-c2nc(Cl)c3ccccc3n2)c1 114746310 YWMUDDXQSHDRFX-UHFFFAOYSA-N 298.729 3.876 0 50 CHAA C[C@H](c1ccccn1)N(C)Cc1cc2ccccc2n1C 65436234 YSHXHYIUIYENTR-CQSZACIVSA-N 279.387 3.766 0 50 CHAA CC(C)(C)c1cc(CN2CC[C@H]2c2ccc(F)cc2)[nH]n1 215637850 LOZHGNULRUMLQD-HNNXBMFYSA-N 287.382 3.793 0 50 CHAA Cc1ccc2c(c1)[C@@H](NCc1ccncc1F)CCC2 336221508 MKEZYJDWROCJAX-KRWDZBQOSA-N 270.351 3.696 0 50 CHAA C[C@@H](NCc1ccccn1)c1cccc(C2CC2)c1 293735176 NDTLPLXZRLJTMX-CYBMUJFWSA-N 252.361 3.810 0 50 CHAA COc1cc(-c2cc(F)cc3cccnc23)ccc1O 426414705 QVRGAILPHPBZBS-UHFFFAOYSA-N 269.275 3.755 0 50 CHAA CCN(C)c1ccccc1NC(=O)N1C[C@@H]2CC=CC[C@H]2C1 245289745 DVDDQWASMGSTHG-GJZGRUSLSA-N 299.418 3.573 0 50 CHAA COC(=O)c1cccc(CSCc2ccccc2)c1 263624423 QIJAWULNLYZINK-UHFFFAOYSA-N 272.369 3.907 0 50 CHAA Cc1ccc(NC(=O)NCCSC2CCCCC2)cn1 299783912 VOSYSIUBBUSJFH-UHFFFAOYSA-N 293.436 3.577 0 50 CHAA CC1(C)[C@H]2CC=C(CN3CCC[C@H](c4ccn[nH]4)C3)[C@@H]1C2 299786294 QJHOTSXWOSFSND-JYJNAYRXSA-N 285.435 3.582 0 50 CHAA CCCCOc1c(F)cc(Br)cc1F 90413136 LLTLKHLHBNMIPF-UHFFFAOYSA-N 265.097 3.906 0 50 CHAA in-vitro COc1ccc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc1 258802 MBKPDRZYUKCXAE-LFYBBSHMSA-N 295.338 3.550 0 50 CHAA biogenic Oc1cccc(CNc2ccc(F)c(Cl)c2)c1 761373 MIZJLTRZDLGDDE-UHFFFAOYSA-N 251.688 3.797 0 50 CHAA C/C(=C\c1ccccc1)CN1CCN(c2ccccc2)CC1 12342831 KOXGXYYTDWHSTG-FBMGVBCBSA-N 292.426 3.912 0 50 CHAA CC[C@H](C)N(C(=O)c1cccc(OC)c1)[C@H](C)CC 16246919 ZHSCUPUGCISHMT-BETUJISGSA-N 263.381 3.734 0 50 CHAA CC(C)(C)OC(=O)NCc1ccc(Br)s1 161932 CVNITIPQHIGCKI-UHFFFAOYSA-N 292.198 3.535 0 50 CHAA in-vitro OC[C@@H]1CCC[C@H]1N[C@@H]1CCCCC12CCCCC2 225352143 ANHCAFIQECEFDU-ARFHVFGLSA-N 265.441 3.630 0 50 CHAA O=C(Nc1cccc2nsnc12)c1ccc(Cl)cc1 85888 XPADTKRFGVAFCO-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Cc1ccc(-c2nnc3ccc4ccccc4n23)cc1 88456 MUNZAMVMQRGQPF-UHFFFAOYSA-N 259.312 3.858 0 50 CHAA CC(C)CSc1nnc2sc3ccccc3n12 114781 CUNVZENLFRGHAB-UHFFFAOYSA-N 263.391 3.692 0 50 CHAA O=C(Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1 155928 RQJUZWRDCVBOMH-UHFFFAOYSA-N 254.264 3.559 0 50 CHAA in-vitro O[C@@H](c1ccccc1Cl)[C@@H](O)c1ccccc1Cl 391491 PRPZPQDFVUBHDN-KBPBESRZSA-N 283.154 3.760 0 50 CHAA COc1cc(Br)c(C)c(Br)c1 393249 BZRKRRXRNGVEIZ-UHFFFAOYSA-N 279.959 3.529 0 50 CHAA in-vitro Cc1cccc2c1[C@@H]1c3ccccc3C(=O)C[C@H]1CC2=O 402503 FTPLLENJWAQCDR-BUXKBTBVSA-N 276.335 3.916 0 50 CHAA CN(C)CCCC1(O)c2ccccc2C=Cc2ccccc21 984478 VMLRQKQUOMJJAN-UHFFFAOYSA-N 293.410 3.748 0 50 CHAA in-vitro COC(=O)C[C@@H](c1ccc(C(C)C)cc1)n1cccc1 1396196 SXYLUXYGBGGRPG-INIZCTEOSA-N 271.360 3.764 0 50 CHAA Cn1c(C=O)c(-c2ccc(F)cc2)c2ccccc21 2512935 IKJQETNXCGTJGD-UHFFFAOYSA-N 253.276 3.797 0 50 CHAA Cc1ccc(NC(=O)c2ccc(C)o2)c(Br)c1 2745299 CYRXKULFEDSGEM-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1 2842011 BZWGVLKXFYINRC-UHFFFAOYSA-N 271.404 3.901 0 50 CHAA O=Cc1cn(CCCOc2ccccc2)c2ccccc12 2938261 TUFHKWAMHITYSZ-UHFFFAOYSA-N 279.339 3.923 0 50 CHAA CC(=O)c1cccc(NC(=O)COc2cccc(C)c2C)c1 2970295 ASGDFYJJOWSEHL-UHFFFAOYSA-N 297.354 3.524 0 50 CHAA Cc1nc2ccc(NC(=O)c3cccs3)cc2s1 4838922 VVZCMIMCJKOCNN-UHFFFAOYSA-N 274.370 3.919 0 50 CHAA c1ccc(-c2ccc(OCCNC[C@@H]3CCCO3)cc2)cc1 4841319 RNSGWAMTDPYHTM-IBGZPJMESA-N 297.398 3.501 0 50 CHAA O=C(NCc1ccc(F)cc1)Nc1ccccc1Cl 4868012 UBRRNUFQNFSASR-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA CCCCOP(=O)(OCCCC)OCC[C@@H](C)O 5821494 LJBNHONKIDIOPD-GFCCVEGCSA-N 282.317 3.515 0 50 CHAA in-vitro Cc1nn(C(=O)COc2ccccc2C(C)C)c(C)c1C 10155503 BTBWYNJEWXHTGO-UHFFFAOYSA-N 286.375 3.651 0 50 CHAA COc1cccc2c1OC[C@@H](Cc1ccc(C)c(C)n1)C2 95377182 IUWGNVDUKMNKLN-CQSZACIVSA-N 283.371 3.501 0 50 CHAA CCCOc1ccccc1[C@@H](C)Nc1nnc(C2CC2)o1 95383686 QCZGLZOWRVJSEW-LLVKDONJSA-N 287.363 3.909 0 50 CHAA O=C(CCc1ccccc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2 106233077 DUQJWIPSEZYZQQ-CORIIIEPSA-N 277.795 3.577 0 50 CHAA CC(C)(C)c1ccc2c(c1)CCN(CCCCC(=O)O)C2 170594113 SANXKHFXFRBHPO-UHFFFAOYSA-N 289.419 3.597 0 50 CHAA CCN(C(=O)c1occc1C)c1ccc2[nH]ccc2c1 170606415 BNCJWDIGGQLTSA-UHFFFAOYSA-N 268.316 3.736 0 50 CHAA FC(F)(F)c1nc2cc(Br)ccc2o1 218557311 QXYGGLIKWPKXBX-UHFFFAOYSA-N 266.016 3.609 0 50 CHAA CO[C@@H]1CCC[C@@H]1OC(=O)[C@H](C)CC1CCCCC1 225422757 NGHASNSBVBDLFC-YUELXQCFSA-N 268.397 3.704 0 50 CHAA C[C@H](NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccccc1 252452759 AJRQIYJFFMFPCK-RLJALQDLSA-N 298.430 3.872 0 50 CHAA Cc1ccc(O)c(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1 426489351 JZFJRQHYECFVAI-OAHLLOKOSA-N 297.398 3.761 0 50 CHAA Cc1cnc(N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)nc1C 480570097 ZYTCEPIBQWLYEW-GDBMZVCRSA-N 285.366 3.981 0 50 CHAA Cn1ccc2cc(CN3C[C@H]4CC=CC[C@H]4C3)ccc21 825640414 XTGZMCDNTCBXFW-CALCHBBNSA-N 266.388 3.576 0 50 CHAA Cc1cc(NC(=O)[C@]23CCCC[C@H]2C3)cnc1C(F)F 1262816482 YIQRJZDHYDTUQL-BONVTDFDSA-N 280.318 3.846 0 50 CHAA CC[C@H](c1ccccn1)N(C)Cc1ncc(C)c(OC)c1C 1506414606 GMROPBBPMFACMP-QGZVFWFLSA-N 299.418 3.685 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccccc1 102706 QBLZTUCZTOTIHG-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA COc1ccc2c(c1)nc(SCc1ccccc1)n2C 186911 JILHGFPTXHNEIO-UHFFFAOYSA-N 284.384 3.874 0 50 CHAA CC(C)c1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1 213046 LOTKUUXABDKAIX-OAHLLOKOSA-N 254.377 3.745 0 50 CHAA in-vitro CCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 266846 LOIKNWPFNIRTAC-UHFFFAOYSA-N 281.315 3.628 0 50 CHAA O=C(c1ccccc1)c1ccc(Br)s1 336782 DHPVOIIUHSEYJY-UHFFFAOYSA-N 267.147 3.742 0 50 CHAA Cc1ccnc(NC(=O)Cc2c(Cl)cccc2Cl)c1 372194 BZQDTHJSWCPHQE-UHFFFAOYSA-N 295.169 3.878 0 50 CHAA CCC[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 444067 MUXGYYQUXLSEMG-HNNXBMFYSA-N 273.420 3.904 0 50 CHAA O=C(O)CCN1c2ccccc2Sc2ccccc21 617896 VNTAONUWHQBAMC-UHFFFAOYSA-N 271.341 3.764 0 50 CHAA biogenic,in-vitro CCOc1ccc(OC(=O)c2ccc3ccccc3n2)cc1 1012193 KPAFOONORWCFGZ-UHFFFAOYSA-N 293.322 3.853 0 50 CHAA O=C(O)[C@@H](Oc1ccccc1-n1cccc1)c1ccccc1 4054041 GJFBVGMHULTJQG-KRWDZBQOSA-N 293.322 3.682 0 50 CHAA CC[C@H](C)n1nc(NC(C)=O)c2cc3cc(C)ccc3nc21 4502256 GJIAGBRYKGZJTJ-NSHDSACASA-N 296.374 3.822 0 50 CHAA O=C(NCc1csc2c1CCCC2)c1cccs1 4788394 YPGWNZINPOVUSL-UHFFFAOYSA-N 277.414 3.618 0 50 CHAA O=C(Cc1c(F)cccc1Cl)Nc1cc(F)cc(F)c1 4814544 KPQJNLQVRPUGLH-UHFFFAOYSA-N 299.679 3.939 0 50 CHAA CCc1ccc(NC(=O)Nc2ccccc2OC)cc1 4826969 WHHKRMHBVACPTK-UHFFFAOYSA-N 270.332 3.902 0 50 CHAA Cc1c(C(=O)c2ccccc2)oc2cc(N)ccc12 6645694 ZDKKHZGPFSHJNC-UHFFFAOYSA-N 251.285 3.554 0 50 CHAA biogenic COC(=O)c1cccc(Nc2ncnc3sc(C)cc23)c1 6703548 BAFPVBKUJLNPQB-UHFFFAOYSA-N 299.355 3.530 0 50 CHAA COc1ccc(C)cc1NC(=S)N1CCc2ccccc21 6965098 ACWGAAVAJAGJHW-UHFFFAOYSA-N 298.411 3.763 0 50 CHAA Cn1nc(-c2ccccc2)c2[nH]c(-c3cccs3)nc21 20534626 SNSSESZWZVBLSL-UHFFFAOYSA-N 280.356 3.692 0 50 CHAA CC(C)Oc1ccc(Cl)cc1-c1nnc2ccccn12 32517846 YVTKSZXNCKKYJG-UHFFFAOYSA-N 287.750 3.837 0 50 CHAA O=C(O)c1cc(Cl)cc(-c2ccc(F)cc2)c1 47207042 WQBPPCXSAODAEI-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro Oc1c(Br)ccc(OCc2ccccc2)c1F 65337293 WDWMIQICZJPVHB-UHFFFAOYSA-N 297.123 3.873 0 50 CHAA in-vitro CC[C@H](C)NC(=O)NCc1cc(C)cc2c(C)c(C)[nH]c12 71763627 AXINONGOGLHRBU-NSHDSACASA-N 287.407 3.691 0 50 CHAA Cc1nc2ccc(Br)cc2n1C(C)C 76210341 MKUUBENODRVHTB-UHFFFAOYSA-N 253.143 3.688 0 50 CHAA Cc1ccccc1[C@@H](Sc1nnc(N)[nH]1)c1ccccc1 110133476 XNFTZIHOLDKWNP-AWEZNQCLSA-N 296.399 3.577 0 50 CHAA C[C@@H](Nc1ccc2c(c1)CCCC(=O)N2)c1nccs1 179811543 DWTVZYPMWBEZGL-SNVBAGLBSA-N 287.388 3.591 0 50 CHAA C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 239184813 RAEVZJVIAYFCKP-VHHJQRMMSA-N 283.415 3.731 0 50 CHAA CC(=O)c1ccc(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1 298800715 LOWCOAFGTNUAND-ROUUACIJSA-N 299.414 3.613 0 50 CHAA C[C@@H](NCc1cc(-c2ccccc2)no1)c1cccc(O)c1 341807514 MMQQCGMLUANGRH-CYBMUJFWSA-N 294.354 3.898 0 50 CHAA COc1cccc([C@H]2CCCCN2C(=O)c2cc[nH]c2C)c1 426368317 NLXNQJWTCFSDAT-QGZVFWFLSA-N 298.386 3.699 0 50 CHAA c1cc(-c2ccc(O[C@@H]3CCOC3)cc2)c2nsnc2c1 888095970 MBBXDBKKNGTMOQ-CYBMUJFWSA-N 298.367 3.526 0 50 CHAA CCCc1cnc(C)nc1NCc1sc(C)nc1CC 1704330788 GAXPUXVVNNETJP-UHFFFAOYSA-N 290.436 3.677 0 50 CHAA Cc1nc(NC(=O)c2ccno2)cc(-c2ccccc2)c1C 1875243104 QENAOSDIRQHXRQ-UHFFFAOYSA-N 293.326 3.606 0 50 CHAA Cc1cc([C@H]2CCN(c3nccc4c(C)cccc34)C2)on1 1875295102 QWQFTXRQMVEHDI-AWEZNQCLSA-N 293.370 3.834 0 50 CHAA Cc1ccc(C(C)C)c(OC[C@@H]2C[N@@]2CC2CC2)c1 1875381680 CZIIYLASSLZGRG-MAUKXSAKSA-N 259.393 3.591 0 50 CHAA O=S(=O)(Nc1ccccc1F)c1sccc1C1CC1 2325866450 LGCLZPBYERLCTJ-UHFFFAOYSA-N 297.376 3.565 0 50 CHAA Cc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)n1 50378 GPGRPKOAPFLAHP-UHFFFAOYSA-N 282.677 3.574 0 50 CHAA Cc1ccc(C)c(NC(=O)c2cc3ccccc3oc2=O)c1 130240 YKWNUQSPFVLGFM-UHFFFAOYSA-N 293.322 3.662 0 50 CHAA CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC 178229 VBMCRFUUXVUAPB-UHFFFAOYSA-N 295.338 3.816 0 50 CHAA biogenic CC[C@H](NC(=O)c1cc(C)oc1C)c1ccccc1 372343 CCLGHPBYXJDJMV-HNNXBMFYSA-N 257.333 3.778 0 50 CHAA CCN(CC)C(=O)c1c(-c2ccccc2Cl)noc1C 437114 VNRFKFWZUKAPOV-UHFFFAOYSA-N 292.766 3.785 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1cccc(F)c1 446450 DYHGRJZARLONNZ-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA COC(=O)NC(=C(Cl)Cl)c1ccc(Cl)cc1 1498133 GJGUJJXXAYKHBJ-UHFFFAOYSA-N 280.538 3.800 0 50 CHAA CC(=O)c1ccc(NC(=O)Nc2cc(F)ccc2F)cc1 2167773 ZGFHKKPQYMGIFK-UHFFFAOYSA-N 290.269 3.811 0 50 CHAA c1ccc2c(OCCOCCN3CCCCC3)cccc2c1 2896404 ILROZMBBTHNSQS-UHFFFAOYSA-N 299.414 3.721 0 50 CHAA COC[C@H]1Cc2ccc(cc2)CCc2ccc1cc2 3136924 NJPDRHGDTBHRMJ-GOSISDBHSA-N 252.357 3.758 0 50 CHAA CC[C@@H](NC(=O)c1cccc(OC)c1)c1ccccc1 6700099 RODFPVUJMJGHOY-MRXNPFEDSA-N 269.344 3.576 0 50 CHAA Cc1ccccc1CC(=O)NCc1ccc(Cl)cc1 6730950 ATNSRGNNKUOCDE-UHFFFAOYSA-N 273.763 3.507 0 50 CHAA O=C(CN1CCCCC1)C12CC3C[C@H](CC[C@@H](C3)C1)C2 100930010 YCQLXGYNMQTOGS-WMTDPASSSA-N 275.436 3.648 0 50 CHAA COc1cccc(-c2ccnc(Nc3ccccc3)n2)c1 67622570 VAOCCVULSYKHMP-UHFFFAOYSA-N 277.327 3.896 0 50 CHAA Cc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)c[nH]1 65488671 IKUBSQQMHHUEJX-CYBMUJFWSA-N 269.392 3.932 0 50 CHAA CC(C)Oc1ccc(CNC(=O)NC2CCCCC2)cc1 36561528 BLAKTJHVZRCSEW-UHFFFAOYSA-N 290.407 3.606 0 50 CHAA Nc1ncccc1CN1CCCC[C@@H]1c1cccc(F)c1 72421084 RACUHAQVMDKPSM-MRXNPFEDSA-N 285.366 3.530 0 50 CHAA C[C@H](N[C@H]1CCC[C@H]1c1ccc(F)cc1)c1cnccn1 241774117 RNEWVPWFYIIHIL-RCBQFDQVSA-N 285.366 3.603 0 50 CHAA CC(C)n1ccc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)n1 241739120 RAEITRUGDSPZGE-HOCLYGCPSA-N 289.423 3.649 0 50 CHAA CC(C)n1ccnc1-c1nccn1CCc1cccs1 71763582 RPMNXXLZVOUOLW-UHFFFAOYSA-N 286.404 3.632 0 50 CHAA CC(C)Oc1cccc(CNC(=O)Nc2ccccc2)c1 47320994 DTRBAZJRDRQFFU-UHFFFAOYSA-N 284.359 3.796 0 50 CHAA CC[C@H]1CCCCCN1C(=O)c1cc(C(C)C)on1 179681341 SSYZAEWRDGPMRG-LBPRGKRZSA-N 264.369 3.593 0 50 CHAA CCc1nc(-c2ccc(OCCOC)cc2)ccc1C 426472689 HRUBEKUMVVTRRQ-UHFFFAOYSA-N 271.360 3.645 0 50 CHAA Cc1ccc(CN2CCO[C@H]3CCCC[C@@H]32)c2cccnc12 1565512388 UPFYUNLGQZCDRR-ROUUACIJSA-N 296.414 3.687 0 50 CHAA C[C@H]1CCCC[C@H]1CC(=O)Nc1c[nH]nc1C(F)(F)F 1471838659 RCYMZHYNPURXKZ-IUCAKERBSA-N 289.301 3.583 0 50 CHAA CSC[C@H](C)NC(=O)C[C@@H]1C[C@H](C)CC(C)(C)C1 170632993 LDPWSIKQTMFAND-AVGNSLFASA-N 271.470 3.707 0 50 CHAA CCOc1ccc([C@@H](CC)Nc2ccnc(C)n2)cc1 1506419786 JQJJORORFWEYGA-OAHLLOKOSA-N 271.364 3.747 0 50 CHAA Cc1c(F)ccc(OC[C@H]2CC3CCN2CC3)c1Cl 1857699296 LQFUYBZOFUFRDB-GFCCVEGCSA-N 283.774 3.651 0 50 CHAA CCn1c([C@@H](C)Oc2ccc(C)c(C)c2)n[nH]c1=S 17007847 NKIRMRVLGUIHBU-LLVKDONJSA-N 277.393 3.717 0 50 CHAA in-vitro Cc1cc(-c2ccccc2OCc2ccccc2)nc(N)n1 32576552 GNALBGJSJUVEDM-UHFFFAOYSA-N 291.354 3.613 0 50 CHAA CCCC[C@H](NCc1ccc2c(c1)CCCC2)[C@@H](C)O 2325841966 LAQBBVMEFORHPY-KDOFPFPSSA-N 275.436 3.595 0 50 CHAA CC(=O)N1N=C(Nc2ccccc2)S[C@H]1c1ccccc1 42684 CLQUYVOTNMOXHP-HNNXBMFYSA-N 297.383 3.664 0 50 CHAA Cc1cc(NC(=O)c2ccccc2Cl)ccc1O 92257 LHWQQRODDBEQPA-UHFFFAOYSA-N 261.708 3.606 0 50 CHAA COc1ccccc1CNc1cc(C)ccc1OC 437235 CSSQMGVGKRAPJM-UHFFFAOYSA-N 257.333 3.624 0 50 CHAA CCC[C@@H](C)C(=O)Nc1nc2ccc(C)cc2s1 456766 MQFKYBONUNVVCJ-SNVBAGLBSA-N 262.378 3.979 0 50 CHAA COc1ccccc1-c1cc(=O)c2cc(C)ccc2o1 521727 QEIHFNZSIRWEBX-UHFFFAOYSA-N 266.296 3.777 0 50 CHAA biogenic,in-vivo CC(C)(C)CC(C)(C)c1ccc(O)c(C(=O)O)c1 2163662 MFSJUURIAOOSJR-UHFFFAOYSA-N 250.338 3.804 0 50 CHAA CCCCN(CCCC)C(=O)NC1CCCCC1 2163940 ZUTUVTVLZVGFQC-UHFFFAOYSA-N 254.418 3.931 0 50 CHAA O=C(CCCCc1cccs1)NCc1ccccc1 2839286 WBOLGHGXCJVLEO-UHFFFAOYSA-N 273.401 3.777 0 50 CHAA COc1cccc2c(C)cc(N3CCC(C)CC3)nc12 5007034 QHBTXVHKXRTOCR-UHFFFAOYSA-N 270.376 3.788 0 50 CHAA Cc1ccc(C)c(-n2c(S)nnc2-c2ccoc2C)c1 6715037 MQHHNTRUGDEKDZ-UHFFFAOYSA-N 285.372 3.741 0 50 CHAA Cc1ccc(N(C)C(=O)c2noc3c2CCCCC3)cc1C 7000068 KHNMQQKMCQRMFJ-UHFFFAOYSA-N 298.386 3.837 0 50 CHAA FC(F)(F)Oc1ccc2nc(Cl)sc2c1 38478257 PPGSYGPSOLZOOU-UHFFFAOYSA-N 253.632 3.848 0 50 CHAA in-vitro COc1cccc([C@@H]2c3ccccc3CNC2(C)C)c1 39257947 KFGOAPJYWKXBHI-QGZVFWFLSA-N 267.372 3.709 0 50 CHAA COc1ccc2cc([C@H](C)C(=O)O)ccc2c1Cl 39389479 RVVAYDHIVLCPBC-QMMMGPOBSA-N 264.708 3.690 0 50 CHAA CCOC(=O)CC[C@H](c1ccccc1)c1ccccn1 44125889 FRUBVOBDYSJWAV-OAHLLOKOSA-N 269.344 3.557 0 50 CHAA FCCCN1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 72165685 GNGORHQGBAGQOG-AWEZNQCLSA-N 285.353 3.969 0 50 CHAA CCCc1cc(C(=O)N[C@H](CCC)c2ccccc2)n(C)n1 82107271 IQUMCZABEFCQNN-MRXNPFEDSA-N 299.418 3.644 0 50 CHAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cc(C)on2)C1 92038999 VKCIYEMFQAMWEZ-QGZVFWFLSA-N 290.407 3.858 0 50 CHAA CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1 96032874 AWOPBSAJHCUSAS-UHFFFAOYSA-N 283.375 3.513 0 50 CHAA in-vitro O=C1S/C(=C\Nc2ccccc2)c2ccccc21 100438955 NAOMXUCWNFNABK-UVTDQMKNSA-N 253.326 3.984 0 50 CHAA C[C@@H]1CC[C@@H](c2nc(Cc3ccc(Cl)cc3)no2)O1 129369954 RKAMCZGOQPNLMR-SKDRFNHKSA-N 278.739 3.554 0 50 CHAA Brc1ccc2[nH]cc(CN3CCCCC3)c2c1 145064640 MGUTUCDTXIZGTH-UHFFFAOYSA-N 293.208 3.916 0 50 CHAA Cc1cc(C)cc(CN[C@@](C)(CO)C2CCCCC2)c1 170635599 FXRGVRZHHBGGLY-SFHVURJKSA-N 275.436 3.724 0 50 CHAA Cc1cc(O)c(C(=O)C(C)C)c(C)c1Br 232557542 HOMYUNXRZUJVQM-UHFFFAOYSA-N 271.154 3.610 0 50 CHAA CC(C)c1nnc(-c2ccc([C@H](C)N(C)C)cc2)s1 426722664 QMOZCGQVQQLNHI-NSHDSACASA-N 275.421 3.951 0 50 CHAA CC[C@@H](NC(=O)N1CCC(F)(F)CC1)c1ccccc1 534581037 HWJLDXOOPOGXCA-CYBMUJFWSA-N 282.334 3.578 0 50 CHAA CC(C)C[C@H]1CNc2ccc(C(F)(F)F)cc2O1 936069093 QPFJVMVWMLPTGI-JTQLQIEISA-N 259.271 3.924 0 50 CHAA CC(C)(C)c1cc(CNCCCc2ccccc2F)[nH]n1 952965735 AFZJBRUFQMTDOZ-UHFFFAOYSA-N 289.398 3.569 0 50 CHAA OC1(CCNc2ccc3cc(Cl)ccc3n2)CCCC1 1506414882 UOYBBKCLXRXPPQ-UHFFFAOYSA-N 290.794 3.995 0 50 CHAA Cc1nc(-c2cc(C)c(O)cc2F)c2ccccc2n1 1772813373 YUBNVFQQLKLWLB-UHFFFAOYSA-N 268.291 3.758 0 50 CHAA CC(=O)N(c1ccc(Br)cc1Cl)C(C)C 1875338178 OZRWCVIKDKLUDY-UHFFFAOYSA-N 290.588 3.864 0 50 CHAA c1ccc(Oc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)cc1 1875382389 ZKPHTPJKMGWZTC-UZLBHIALSA-N 295.382 3.952 0 50 CHAA Cc1nc2ccnn2c(-c2ccc(F)c(Cl)c2)c1C 2356166911 ONZXFUQMDYHEPO-UHFFFAOYSA-N 275.714 3.806 0 50 CHAA CC1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 135725 JRJQNNKWEVVFLR-UHFFFAOYSA-N 286.297 3.969 0 50 CHAA CC(C)=CC(=O)Oc1c(C)cc(Br)cc1C 149003 TWRCZALNWCARFC-UHFFFAOYSA-N 283.165 3.938 0 50 CHAA CCc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 283308 GJLYORBCYYOBCN-HZPDHXFCSA-N 265.356 3.991 0 50 CHAA O=C(NCCc1c[nH]c2ccccc12)c1cccc(Cl)c1 285232 RBSJXDQWBRYGFO-UHFFFAOYSA-N 298.773 3.794 0 50 CHAA biogenic CCOc1ccc([C@@H](C)NC(=O)C2CCCCC2)cc1 305868 UOLYJFQGZOLRQT-CYBMUJFWSA-N 275.392 3.843 0 50 CHAA CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 459300 AXKFCVCCISFWBQ-UHFFFAOYSA-N 278.735 3.722 0 50 CHAA O=C(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 482587 AWZJXXWDKOAELM-UHFFFAOYSA-N 279.261 3.887 0 50 CHAA Cc1ccc(NC(=O)OCCOc2ccccc2)cc1 2141070 OFYUQMVRIBENGM-UHFFFAOYSA-N 271.316 3.623 0 50 CHAA CC1CCN(C(=O)COc2ccccc2C(C)(C)C)CC1 8500122 NZEANWABQJTPJK-UHFFFAOYSA-N 289.419 3.621 0 50 CHAA CCCCC/C=C\C[C@@H](O)/C=C/C=C\CCC(=O)O 8860438 KBOVKDIBOBQLRS-QCNAHCIUSA-N 266.381 3.851 0 50 CHAA in-vitro CC1(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)CC1 122097396 MSLIXWRBPGXMRT-UHFFFAOYSA-N 272.348 3.864 0 50 CHAA Fc1ccc([C@@H]2CC[C@@H](Nc3ccccn3)C2)cc1 480574919 HJJXEEPCWQRQHM-UKRRQHHQSA-N 256.324 3.969 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccccc1 71283760 BICCTTJZSJGHKE-LBPRGKRZSA-N 255.321 3.588 0 50 CHAA Oc1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 215849585 BKDVYXSFGGCNIG-UHFFFAOYSA-N 270.719 3.898 0 50 CHAA Cn1ccc2c(C(=O)Nc3ccc4[nH]ccc4c3)cccc21 36369806 QRDFJDQXWIUDFI-UHFFFAOYSA-N 289.338 3.912 0 50 CHAA biogenic c1ccc(CN2CC[C@@H](CCn3ccnc3C3CC3)C2)cc1 71753394 XBTRVFPWCVSMGD-KRWDZBQOSA-N 295.430 3.673 0 50 CHAA COc1ccccc1[C@H]1CC(O)=Nc2c1cnn2C(C)(C)C 49545843 BHDITSXBKCBZDL-GFCCVEGCSA-N 299.374 3.770 0 50 CHAA CCOC(=O)c1ccc(-c2cccc(OC)c2)cc1 80175091 YOXRLOGPAMRGJZ-UHFFFAOYSA-N 256.301 3.539 0 50 CHAA Cc1ccc(C2CC2)c(C(=O)N2CC3(CCC3)OC[C@H]2C)c1 622749615 HYZBQADVMIZCOT-CQSZACIVSA-N 299.414 3.656 0 50 CHAA C[C@@H]1CCC[C@@H]1NC[C@H]1CCO[C@@H]1c1ccccc1 252486917 OJLYCWOBLDGNPS-MXASKKJJSA-N 259.393 3.542 0 50 CHAA Cc1ccc(/C=C2\C(=O)Nc3ccc(F)cc32)cc1C 602993632 FRXNWMMAGZVYGZ-NVNXTCNLSA-N 267.303 3.935 0 50 CHAA C[C@H](NC(=O)Cc1ccc(O)c(Cl)c1)C1=CCCCC1 827989666 QMPIUIUUSGJZIU-NSHDSACASA-N 293.794 3.593 0 50 CHAA CC(C)c1ocnc1C(=O)Nc1cccc(Cl)c1F 685939478 NEMLCVOKVIITCL-UHFFFAOYSA-N 282.702 3.843 0 50 CHAA CC(C)c1nc2cc(N[C@H](C)c3cnc[nH]3)ccc2o1 1875285351 KOKVYZWUNWIWQF-SNVBAGLBSA-N 270.336 3.847 0 50 CHAA Nc1n[nH]c(=S)n1-c1ccc(C2CC2)c2ccccc12 40435315 VHPOGQZYQNLNNN-UHFFFAOYSA-N 282.372 3.543 0 50 CHAA in-vitro Cc1ccc(CNc2cccc(C(=O)O)c2C)cc1 16578668 GOCYMAWZDDZPAU-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA Cc1cccc(OCC(=O)Nc2c(F)cccc2F)c1C 15011108 XATKHHSMRZZCRK-UHFFFAOYSA-N 291.297 3.599 0 50 CHAA O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1 15436244 SKWAXMXFMDJHJX-UHFFFAOYSA-N 281.142 3.570 0 50 CHAA O=C(NC12CCC3C[C@@H](C[C@@H](C3)C1)C2)c1cccs1 15724507 SJQCAXLSEFDCDV-DTYGANPWSA-N 275.417 3.837 0 50 CHAA CO[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 16319428 KHXDYTOMMCZHHZ-HNNXBMFYSA-N 289.762 3.975 0 50 CHAA C[C@@H](N(C)Cc1cc(O)ccc1Cl)C1(C)CC1 1652662050 ISAOCFQLJMHWCE-SNVBAGLBSA-N 253.773 3.666 0 50 CHAA Nc1ccccc1NC(=O)C1(c2ccccc2)CCCC1 4840416 JYPPEIKMHVJMEO-UHFFFAOYSA-N 280.371 3.719 0 50 CHAA Cc1nc2cc(-c3cnn(CC4CC4)c3)ccc2s1 1240514269 BBJGKIYNWUJWFO-UHFFFAOYSA-N 269.373 3.878 0 50 CHAA COc1ccc(CCN(C)[C@H]2CCC(C)(C)C2)cc1OC 1258601792 FADHPVWPRCVHNV-HNNXBMFYSA-N 291.435 3.757 0 50 CHAA CCCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2898805 BFTUYMCBEMTXCR-VIFPVBQESA-N 290.190 3.677 0 50 CHAA O=c1oc2ccccc2c2c1C=Nc1ccccc1N2 477389 AUIRWLDQANQNHJ-UHFFFAOYSA-N 262.268 3.601 0 50 CHAA O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1CCCO1 4520549 NRFLMXDTABSKGN-OAHLLOKOSA-N 281.311 3.704 0 50 CHAA COc1cccc(CN[C@H]2CCCc3ccccc32)c1OC 228071 BVXPLFANJOANFL-KRWDZBQOSA-N 297.398 3.871 0 50 CHAA COC(=O)c1ccc(Cl)c(NC(=O)C2CCCCC2)c1 365574 IYKXPAGWSJUHJG-UHFFFAOYSA-N 295.766 3.645 0 50 CHAA O=C(COc1ccc(Cl)cc1)Nc1cc(F)ccc1F 2869311 RYMOAULBKUIKGX-UHFFFAOYSA-N 297.688 3.636 0 50 CHAA Cc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1 3669836 BPVRPBBHENIHEY-UHFFFAOYSA-N 282.368 3.846 0 50 CHAA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 27321703 RDJBOAMEIJEKEY-XWSJACJDSA-N 286.415 3.943 0 50 CHAA in-vitro CCc1ncc(CN[C@@H]2CCCc3ccc(F)cc32)o1 453389913 PWCBRXMMXIAHTM-OAHLLOKOSA-N 274.339 3.543 0 50 CHAA CC1(C)COC(C)(Cc2nc(-c3ccccc3)co2)OC1 43199372 FWAUFOFJRAPSHU-UHFFFAOYSA-N 287.359 3.673 0 50 CHAA COCc1n[nH]c(C)c1-c1ccccc1OCC(C)C 426487483 QDQRGRNHCWSIFH-UHFFFAOYSA-N 274.364 3.566 0 50 CHAA COc1cc(C)cc(OC)c1-c1ccc(CSC)cn1 426530791 JNTVNUZRSKKVQJ-UHFFFAOYSA-N 289.400 3.937 0 50 CHAA O=C1[C@@H]2CC[C@@H](C2)N1Cc1ccc(Cl)c(Cl)c1 95524538 HRVKWCSOBLZNGK-ZJUUUORDSA-N 270.159 3.504 0 50 CHAA CCOc1cc(NC(C)(C)C)c(N)cc1Br 95217888 KYCCZIZTCGWHAY-UHFFFAOYSA-N 287.201 3.640 0 50 CHAA COc1ccc(-c2nc(C)nc3ccccc23)cc1 1239482921 SMCKFJPDWQBVRT-UHFFFAOYSA-N 250.301 3.614 0 50 CHAA Fc1ccc(F)c(CCNc2ncnc3ccccc23)c1 170650037 JVPANCYSBIYBJE-UHFFFAOYSA-N 285.297 3.563 0 50 CHAA Cc1cccc(Cl)c1NC(=O)N1CCCCC1 396701 DKZWFBINKZDFEK-UHFFFAOYSA-N 252.745 3.666 0 50 CHAA Cc1ccc(O[C@H](C)c2nc(-c3cccnc3)no2)cc1 5002366 ANBXSGALKXUUAB-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N1CCCCC1 13331843 BPWXYDIYQKSNCC-OAHLLOKOSA-N 295.810 3.818 0 50 CHAA CO[C@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 16214094 DSSYDTCSQDTDNV-AWEZNQCLSA-N 293.725 3.805 0 50 CHAA C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)Nc1ccncc1 266969104 CVMNINRMXOFWTQ-GDBMZVCRSA-N 295.386 3.567 0 50 CHAA CCn1cc(CN[C@@H](C)c2cc3ccccc3o2)cn1 112095646 YMLYPGHHXVZQDB-LBPRGKRZSA-N 269.348 3.500 0 50 CHAA Cc1cncc(NC(=O)[C@H](C)c2ccc(F)c(Cl)c2)c1 2325850376 WKONPBXMEMBLPH-SNVBAGLBSA-N 292.741 3.925 0 50 CHAA CC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 47679 MUCPYMKCPVNPAP-UHFFFAOYSA-N 254.289 3.533 0 50 CHAA CCc1sc2ncnc(N(C)C)c2c1-c1ccccc1 127873 SEGRGEFHJRVCMB-UHFFFAOYSA-N 283.400 3.987 0 50 CHAA CCc1cccc(C)c1NC(=O)/C=C/c1ccco1 173082 VWASRUWDZVPVDY-MDZDMXLPSA-N 255.317 3.802 0 50 CHAA O=C(Cc1ccccc1)N1CCC[C@@H]1c1ccccc1 286499 HNKVQXWJPWTMQF-QGZVFWFLSA-N 265.356 3.593 0 50 CHAA Brc1c(-c2ccccc2)nc2ccccn12 323841 HVPPJXIGEZYEGQ-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1C 445398 OJPVZVWWEUNGMQ-UHFFFAOYSA-N 292.342 3.891 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2ccccc2C)cc1 450940 YSWRLESWRXAETF-AWEZNQCLSA-N 283.371 3.885 0 50 CHAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1CCCO1 460498 SUQPOQPWHZDHKW-SNVBAGLBSA-N 294.565 3.764 0 50 CHAA O=Cc1ccccc1OC(=O)/C=C/c1ccccc1Cl 463770 PXCVJVGCUSAWCQ-MDZDMXLPSA-N 286.714 3.771 0 50 CHAA COC(=O)N[C@H]1c2ccccc2Oc2ccc(Cl)cc21 2387850 PALNYLQPUKZFGP-AWEZNQCLSA-N 289.718 3.891 0 50 CHAA CCCC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O 4007354 BXOYVXSFXAHNEY-UHFFFAOYSA-N 299.370 3.586 0 50 CHAA Cc1ccc(C)c(-c2nc3c(C)cccn3c2C=O)c1 4237752 GUMWJKVVLDPHFF-UHFFFAOYSA-N 264.328 3.739 0 50 CHAA O=CNC(c1ccccc1)(c1ccccc1)c1ccccc1 4577593 YQWPJHSDJOAZPU-UHFFFAOYSA-N 287.362 3.725 0 50 CHAA CC(=O)c1cccc(OCCCN2C[C@@H](C)C[C@H](C)C2)c1 4870265 AAJUBBSMYPFYPC-GJZGRUSLSA-N 289.419 3.636 0 50 CHAA CCN(C(=O)NCc1ccccc1)C1CCCCC1 6701554 OWEQXSBGKYXMKO-UHFFFAOYSA-N 260.381 3.551 0 50 CHAA CCOc1cc(CNC)ccc1OCc1ccc(C)cc1 6743056 IEMLJIPESNTWMP-UHFFFAOYSA-N 285.387 3.692 0 50 CHAA C/C=C(\C)CN1CCC[C@@H](Nc2ccc(F)c(F)c2)C1 11839363 RUTJARMMUFWHMM-PTJFDQCRSA-N 280.362 3.807 0 50 CHAA C[C@H](Oc1ccccc1Cl)C(=O)NC1CCCCCC1 12380595 PGRIRZITAATLHW-LBPRGKRZSA-N 295.810 3.946 0 50 CHAA CCOC(=O)c1sc(-c2ccccc2C)nc1C 12395819 NZYHCXQSDZGKRP-UHFFFAOYSA-N 261.346 3.604 0 50 CHAA CC[C@H](C)n1nccc1NC(=O)c1nc(C(C)C)cs1 55361065 CYPZOBWPVFTKRI-JTQLQIEISA-N 292.408 3.686 0 50 CHAA Cc1nc(C)c(C(=O)N(Cc2ccsc2)CC(C)C)o1 55370374 SCFLSENUZKUBIB-UHFFFAOYSA-N 292.404 3.651 0 50 CHAA C[C@H](c1ccccn1)N(C)Cc1ccc(Cl)s1 128496866 FQRBTHCTUXGGSD-SNVBAGLBSA-N 266.797 3.990 0 50 CHAA Cc1ccc(C(c2ccc(C)cc2)N2CCC[C@@H]2O)cc1 142493031 OJVQTPHTCZUEFO-SFHVURJKSA-N 281.399 3.807 0 50 CHAA Cc1noc([C@@H](NCc2ccc(C)c(Cl)c2)C(C)C)n1 195443126 GIWMPRCYVRPWJD-AWEZNQCLSA-N 293.798 3.827 0 50 CHAA Cc1csc(-c2noc(Cc3c[nH]c4ccccc34)n2)n1 253417589 DWVLBSFGLUGPSP-UHFFFAOYSA-N 296.355 3.574 0 50 CHAA CC(C)(C)C(=O)Nc1c(C(=O)C(C)(C)C)ccnc1Cl 261507624 KJQLZSGRAMZAGA-UHFFFAOYSA-N 296.798 3.948 0 50 CHAA CCCc1csc(CNC[C@H]2CCOC3(CCC3)C2)n1 449482176 XSMQUSYFNNVBEC-ZDUSSCGKSA-N 294.464 3.535 0 50 CHAA O=Cc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1 575442066 GQQWCMOHSNIWRV-UHFFFAOYSA-N 273.037 3.747 0 50 CHAA COc1cccc([C@H](C)C(=O)Nc2nc(C(C)C)co2)c1 637637997 SBWWXSIMIMHEGP-NSHDSACASA-N 288.347 3.549 0 50 CHAA C[C@H](NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)c1cc2cnccc2o1 668666822 MYLYLUCODAVOKL-WLNMLXKZSA-N 268.360 3.523 0 50 CHAA Cc1cc(N2C[C@H]3C[C@@]3(C)C2)nc2cc3c(cc12)CCC3 1775981474 VHAMEOUVEYSEBM-BEFAXECRSA-N 278.399 3.878 0 50 CHAA COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1 3938 WKLGNFJHVJIZPK-UHFFFAOYSA-N 265.316 3.625 0 50 CHAA investigational Fc1ccc(-[n+]2cn3c(c2-c2ccccc2)SCC3)cc1 408963 MCOGMBSHVBMHDU-UHFFFAOYSA-N 297.378 3.677 0 50 CHAA CC(C)(C)C(=O)Nc1ccccc1N1CCCCC1 570223 QXZDLYDZUHDZSL-UHFFFAOYSA-N 260.381 3.662 0 50 CHAA O=C(O)C1=C2CCCCCC[C@@H]2Nc2ccccc21 1459889 JXQDFBLZEKQTOX-ZDUSSCGKSA-N 257.333 3.673 0 50 CHAA Cc1n[nH]c(C)c1CCCCCOc1ccc(F)cc1 2497272 JUKXKZSWWYOPLG-UHFFFAOYSA-N 276.355 3.957 0 50 CHAA O=Cc1cccc(OCc2cccc(Br)c2)c1 2558323 VLPAVSIRLRIOPD-UHFFFAOYSA-N 291.144 3.841 0 50 CHAA in-vitro Cc1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(C)o1 3387742 ZQDBECNICNLQLK-MRXNPFEDSA-N 269.344 3.704 0 50 CHAA Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1 4624127 GHHLFELHBFQGBJ-UHFFFAOYSA-N 279.748 3.772 0 50 CHAA Cc1ccc(C)c(NC(=O)Nc2ccc(C(=O)O)cc2)c1 4760463 ZJQIIUFAXLCIPA-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA CCCCNc1cc(C)nc2c(-c3ccccc3)cnn12 5562758 VHTIVVITEGEAAD-UHFFFAOYSA-N 280.375 3.917 0 50 CHAA CC(=O)c1cccc(NC(=O)c2csc(C)c2)c1 6271214 MJSPKCRKZOXYCC-UHFFFAOYSA-N 259.330 3.511 0 50 CHAA CC(C)c1ccc(O[C@H](C)c2n[nH]c(=S)n2C)cc1 6390417 ORCYKNXZCPJCCG-SNVBAGLBSA-N 277.393 3.741 0 50 CHAA CCC[C@@H](C)C(=O)Nc1nc2ccc(OC)cc2s1 9016135 SRNLPPAWUMYVLS-SECBINFHSA-N 278.377 3.680 0 50 CHAA CC(C)C(=O)Nc1ccc(N2CCCC[C@@H]2C)cc1 9064434 JUCOFSVZQICEQK-ZDUSSCGKSA-N 260.381 3.660 0 50 CHAA Cc1csc(NC(=O)c2csc(C(C)C)c2)n1 16603236 IHDDHBMNKFELEG-UHFFFAOYSA-N 266.391 3.889 0 50 CHAA c1cc2c(cc1CN1CCC[C@@H]3CCCC[C@H]31)OCO2 16663046 FBTJXUABPIYEHS-LSDHHAIUSA-N 273.376 3.570 0 50 CHAA O=C(Nc1nc(-c2cccs2)cs1)c1ccccn1 20836204 AUKSOMNAXOFIFR-UHFFFAOYSA-N 287.369 3.519 0 50 CHAA CC(C)CC[C@@H](C)N1CCC(n2cc(C3CC3)nn2)CC1 55131493 HXMCHFOELFLEQA-CQSZACIVSA-N 290.455 3.617 0 50 CHAA Cn1c([C@@H](O)c2ccc(C(C)(C)C)cc2)nc2ccccc21 61997412 GDTXLLKXZIVJCC-KRWDZBQOSA-N 294.398 3.953 0 50 CHAA Cc1c(-c2ccccc2)ncn1CCC[C@@H]1CCOC1 65373175 RSVQMWSFNSTXAC-OAHLLOKOSA-N 270.376 3.675 0 50 CHAA Cc1cccnc1CN(C)Cc1ccc(Cl)cc1F 65373610 SFCGXTMCNJZRHV-UHFFFAOYSA-N 278.758 3.815 0 50 CHAA CNCc1cc(-c2ccc(F)cc2Cl)ccc1OC 67714055 PTSCKDOYNRVDMX-UHFFFAOYSA-N 279.742 3.874 0 50 CHAA Cc1ccsc1-c1nccn1Cc1cnn(C(C)C)c1 67788475 BTZFTUFDEWFOLX-UHFFFAOYSA-N 286.404 3.746 0 50 CHAA CCCN(C(=O)c1ccc(NC)cc1)C1CCCC1 71753330 OLLKZWHVVYPSAA-UHFFFAOYSA-N 260.381 3.523 0 50 CHAA Cc1ccc(CNc2cc(C(C)C)ncn2)cc1C 95376396 DTIPWQYRSVGKHJ-UHFFFAOYSA-N 255.365 3.829 0 50 CHAA Cc1[nH]ccc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 119346194 QFFAFQHYDPXDJX-MRXNPFEDSA-N 282.387 3.589 0 50 CHAA CCOC(=O)CCN(C(=O)OC(C)(C)C)C1CCCCC1 137554190 BVTYKXXANRCLNR-UHFFFAOYSA-N 299.411 3.509 0 50 CHAA O=C(c1cccc(Cl)c1)N1CCc2c(F)cc(F)cc21 170626140 GOZQZWFVUQUNIN-UHFFFAOYSA-N 293.700 3.821 0 50 CHAA CC1(CNC(=O)c2cnc(-c3ccsc3)s2)CCC1 175113318 QPEBJIYOPMLYCX-UHFFFAOYSA-N 292.429 3.792 0 50 CHAA CCC[C@H](CN1CCC[C@@H]([C@H](C)O)C1)c1ccccc1 252511364 FXTDLOQKWDLYFF-CGTJXYLNSA-N 275.436 3.663 0 50 CHAA C[C@@H](Cc1cccc(Cl)c1)NCCc1nccs1 282796183 YYGHDEPTLJTVQV-NSHDSACASA-N 280.824 3.560 0 50 CHAA CC(C)n1ncnc1-c1cccc([C@H](C)N2CCCC2)c1 426370411 IASNHXNQCZDPFY-AWEZNQCLSA-N 284.407 3.683 0 50 CHAA c1ccc(COc2ccccc2CN[C@@H]2[C@H]3CCC[C@H]32)nc1 568275380 OXBBQALBTYLFSH-DZFIZOCASA-N 294.398 3.549 0 50 CHAA O=C(Nc1cncc2ccccc12)[C@H]1Cc2ccccc21 677609017 LYQSMYGDFAKYSW-INIZCTEOSA-N 274.323 3.513 0 50 CHAA COc1ccc(Cc2nc([C@@H](C)c3ccco3)no2)c(C)c1 904110510 CGFXCFSAHGDHTH-LBPRGKRZSA-N 298.342 3.722 0 50 CHAA CCSc1ccccc1NC(=O)CN(C)C1CCCC1 952983624 PVECOBBOJWHZDF-UHFFFAOYSA-N 292.448 3.612 0 50 CHAA O=C(O)c1cccc(-c2cnc3cc(F)ccc3c2)c1 1241359942 YRKOFDULPNTJFA-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1cccc2c(=N)cc[nH]c12 1772710236 TUKOOOVTDIFJHD-UHFFFAOYSA-N 284.746 3.982 0 50 CHAA CC[C@@]12C[C@@H]1CN(C(=O)c1cccc3cc(C)oc13)C2 1800410714 AGRWCXDOPAKVMM-DYVFJYSZSA-N 269.344 3.613 0 50 CHAA c1cnc2cc(-c3nccn3[C@@H]3C[C@@H]4CC[C@H]3O4)ccc2c1 1857691378 IQMDDYRPSOERJU-USXIJHARSA-N 291.354 3.591 0 50 CHAA FC1(F)C[C@H]1Cn1ccnc1-c1cccc2cnccc12 1857707535 VWATVCWRJNHCIE-LBPRGKRZSA-N 285.297 3.754 0 50 CHAA Cc1nc([C@@H](C)n2ccnc2-c2ccco2)cs1 1875249372 ZDUZTZGLVOFVPO-SECBINFHSA-N 259.334 3.517 0 50 CHAA Cn1nc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CC1 2100483223 BXADAXXDQKDNSG-UHFFFAOYSA-N 285.244 3.517 0 50 CHAA Cc1ccc2ncnc(NCCc3ccccc3)c2c1 183588 CNUHPSGJMWAYEY-UHFFFAOYSA-N 263.344 3.593 0 50 CHAA Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)O)cc1 324066 AYTZYVJMWLADLK-UHFFFAOYSA-N 284.340 3.607 0 50 CHAA CCc1ccccc1NC(=O)Cc1ccc(C)cc1 464792 XBMOKMNFKXNLSF-UHFFFAOYSA-N 253.345 3.739 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1 506118 JMMHNOYHSBKHOY-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CCCC(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 621165 KSHTZNAXXCUPIX-UHFFFAOYSA-N 297.314 3.735 0 50 CHAA Cc1ccc(OCCCC(=O)NC2CCCCC2)cc1 1773870 ILPNQRJFVRMJJW-UHFFFAOYSA-N 275.392 3.603 0 50 CHAA CC(=O)N1N=C(Nc2ccccc2)S[C@@H]1c1ccccc1 4018087 CLQUYVOTNMOXHP-OAHLLOKOSA-N 297.383 3.664 0 50 CHAA COc1cc(C(C)=O)ccc1OCc1cccc(C)c1 4342702 USNATEALHOXLNB-UHFFFAOYSA-N 270.328 3.785 0 50 CHAA COc1ccc(Cl)cc1CNC1CCCCC1 6729322 DHFZHHQYSSMNAZ-UHFFFAOYSA-N 253.773 3.771 0 50 CHAA COc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C)c1 13325398 KFQBNIDQCVNOFQ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCCC[C@H]2C)ccc1Cl 13329803 DRKQTLPCGJNKMP-OLZOCXBDSA-N 295.810 3.817 0 50 CHAA Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cs1 13331181 OAKDMUSRQFKKHE-UHFFFAOYSA-N 275.417 3.611 0 50 CHAA O=C(O)c1cccc(-c2ccc(Cl)c(F)c2)c1 16947587 XUVRJVFOZGVLCJ-UHFFFAOYSA-N 250.656 3.844 0 50 CHAA in-vitro Cc1cc(C)n2nc(C)c(-c3cccc(Cl)c3)c2n1 22607334 QRJGXYCZLZWBSZ-UHFFFAOYSA-N 271.751 3.975 0 50 CHAA FC(F)(F)c1ccc(Br)c(Cl)n1 36533686 GYJCRNGOIVXMOZ-UHFFFAOYSA-N 260.440 3.516 0 50 CHAA in-vitro CC(C)n1ccnc1-c1ccc(OC(F)F)cc1 65395552 CGYHRZAVLFHCJJ-UHFFFAOYSA-N 252.264 3.732 0 50 CHAA COc1ccc(C2(NC(=O)OC(C)(C)C)CCC2)cc1 67802738 NQWZACAKFGYOAL-UHFFFAOYSA-N 277.364 3.599 0 50 CHAA Cc1ncc2c(c1-c1noc(-c3ccccc3)n1)CCC2 72447038 VIGNIUDUSCYKKY-UHFFFAOYSA-N 277.327 3.596 0 50 CHAA FC(F)c1ncc(Br)c2ccccc12 95910982 JMOVKCQOJPZZIY-UHFFFAOYSA-N 258.065 3.935 0 50 CHAA COc1ccc(F)cc1CN1CCCNc2ccccc21 156021085 HLIZDSITAFVHHQ-UHFFFAOYSA-N 286.350 3.657 0 50 CHAA CC(C)Cc1ccccc1-c1nc(-c2ccncc2)no1 170615962 RVSXJTUILQXIQB-UHFFFAOYSA-N 279.343 3.997 0 50 CHAA CC(C)c1ccc2c(c1)CCCN2C(=O)C[C@H]1CCCO1 192593537 CXENODOUDZLKRK-MRXNPFEDSA-N 287.403 3.658 0 50 CHAA C[C@H](CCc1ccccc1)NC(=O)N[C@@H]1CCCC[C@H]1C 239367377 AIKXPJVPZKTPHM-BFYDXBDKSA-N 288.435 3.886 0 50 CHAA CC(F)(F)c1ccc(CN[C@@H]2CCC23CCOCC3)cc1 559879118 UITFLNSGGNMYCR-OAHLLOKOSA-N 295.373 3.847 0 50 CHAA COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(C)o2)o1 653656648 LIMJVDDABZOATE-LBPRGKRZSA-N 289.331 3.557 0 50 CHAA Cc1ncc(CN(C)C[C@@]2(c3ccccc3)CC2(C)C)[nH]1 670446018 QKVILWRFDCAFRW-GOSISDBHSA-N 283.419 3.518 0 50 CHAA CC[C@H](C)Cc1nc(-c2c(F)cccc2Cl)n[nH]1 670462994 WAZPJTYYPMHWFW-QMMMGPOBSA-N 267.735 3.853 0 50 CHAA CC[C@H]1c2ccccc2CCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 674094312 SMCRCXGQWPQWFE-VVLHAWIVSA-N 269.388 3.569 0 50 CHAA CC(C)C[C@@H]1CNc2ccc(C(F)(F)F)cc2O1 952998872 QPFJVMVWMLPTGI-SNVBAGLBSA-N 259.271 3.924 0 50 CHAA O=C(Nc1nccs1)C(c1ccccc1)c1ccccc1 124888 DARCBSKRVSQXDI-UHFFFAOYSA-N 294.379 3.914 0 50 CHAA O=C(O)c1ccc(CSc2nc3ccccc3o2)cc1 133899 XCKAGLDDLJTRBV-UHFFFAOYSA-N 285.324 3.818 0 50 CHAA Cc1ccc(NC(=O)NC(=S)Nc2ccccc2)cc1 388792 SSISMATYVACUQO-UHFFFAOYSA-N 285.372 3.514 0 50 CHAA CCc1ccccc1NC(=O)NCc1ccccc1 396796 YGIDGKVBVPDPCE-UHFFFAOYSA-N 254.333 3.571 0 50 CHAA COc1ccc([C@H](C)NC(=O)[C@@H](C)c2ccccc2)cc1 613028 IHDAWOAPIODBBT-KBPBESRZSA-N 283.371 3.676 0 50 CHAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1sccc1C 1077327 DJECBKBWPYQZRH-LBPRGKRZSA-N 290.413 3.816 0 50 CHAA COCCCNCCCOc1ccccc1-c1ccccc1 3000758 CQYJYBWXOHYVAR-UHFFFAOYSA-N 299.414 3.749 0 50 CHAA Cc1cccc(O[C@H](C)c2nc(-c3cccnc3)no2)c1 4433147 XZVHKLKUTUVZRS-GFCCVEGCSA-N 281.315 3.580 0 50 CHAA Cc1cccc(C)c1OCCCCN1C[C@@H](C)O[C@H](C)C1 20167229 QTZNHESGTDJNRS-IAGOWNOFSA-N 291.435 3.572 0 50 CHAA COc1ccc([C@H](C)N(C)Cc2cnc(C(C)C)nc2)cc1 101279835 UTLHPRMEPPWFSY-AWEZNQCLSA-N 299.418 3.802 0 50 CHAA CO[C@H](C)c1ccc(-c2ccccc2C(=O)NC2CC2)cc1 67650310 XNLKTSFCYBITGN-CYBMUJFWSA-N 295.382 3.953 0 50 CHAA CC(C)C(=O)Nc1ccccc1-c1nc(-c2ccco2)no1 22462949 UCXZVOBZDCHTAS-UHFFFAOYSA-N 297.314 3.591 0 50 CHAA Fc1ccc2nc([C@H]3CCCN(c4ccccn4)C3)oc2c1 253417920 MGDVVVFCOQOERJ-LBPRGKRZSA-N 297.333 3.746 0 50 CHAA C[C@H]1CC[C@H](c2nc(Cc3ccc(Cl)cc3)no2)O1 129369712 RKAMCZGOQPNLMR-JOYOIKCWSA-N 278.739 3.554 0 50 CHAA Cc1ccccc1[C@@H](NC(=O)c1nccnc1C)C(C)(C)C 612054759 XQLYICSPYUBXPY-MRXNPFEDSA-N 297.402 3.611 0 50 CHAA COc1ccc(/C=C/C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 225101776 JUBKLPFFHRVGHJ-MYCQQKPVSA-N 299.414 3.649 0 50 CHAA O=Cc1cn[nH]c1-c1ccc(C2CCCCC2)cc1 45796088 TXXUBVOBIDPWCU-UHFFFAOYSA-N 254.333 3.937 0 50 CHAA CN(C)c1cc(Cl)c2cc(Br)ccc2n1 196834165 GKBWUEKPFBOLCF-UHFFFAOYSA-N 285.572 3.717 0 50 CHAA COC(=O)Cc1ccc(-c2cc(OC)ccc2Cl)cc1 97757287 DRDLSJVNUHCKNP-UHFFFAOYSA-N 290.746 3.731 0 50 CHAA CC(C)Oc1ccc(-c2ccc([C@H](C)N(C)C)cc2)nn1 426618353 OOLRMDCSSNSKJS-ZDUSSCGKSA-N 285.391 3.553 0 50 CHAA CCc1nnc(N(C)Cc2ccc(Cl)cc2Cl)o1 95381317 HKLQFPMHCJCGKK-UHFFFAOYSA-N 286.162 3.575 0 50 CHAA COC(=O)c1cc(F)cc(-c2ccccc2Cl)c1 97757207 YXUYWLFNZZNPRW-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA C[C@H]1CCN(Cc2cscn2)[C@@H](c2ccco2)C1 247687896 VJKUZCRYJDKHIE-WCQYABFASA-N 262.378 3.709 0 50 CHAA CCCc1ccc(CN2CCO[C@@H](c3ccccc3)C2)o1 952861242 YPHGAEYZSWNTQT-GOSISDBHSA-N 285.387 3.806 0 50 CHAA CC[C@@H](NC(=O)N(C)Cc1ccccc1)c1ccccc1 413646067 FGGFWSWKMFALIB-QGZVFWFLSA-N 282.387 3.979 0 50 CHAA Cc1cc(NC[C@]2(C)CCCO2)c2ccccc2n1 94804719 UWKKCMTUHWUQBU-INIZCTEOSA-N 256.349 3.524 0 50 CHAA COc1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1 303670 CPYDMVCPWRJMSQ-FMIVXFBMSA-N 285.387 3.715 0 50 CHAA Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1 2380067 NBVQVSJFKKHTMX-RMKNXTFCSA-N 297.383 3.881 0 50 CHAA Cc1ccccc1CC[C@@H]1CCCN(C(=O)CC2CC2)C1 15061738 ZHVDOJZYQMPWEM-KRWDZBQOSA-N 285.431 3.966 0 50 CHAA Cc1ncccc1CN1CCC(Cc2ccccc2F)CC1 19812863 QTDNYYTZZBJDLI-UHFFFAOYSA-N 298.405 3.984 0 50 CHAA Cc1ccc(SCC(=O)NC2CCCCC2)cc1 379137 YIPIGUILXICGAU-UHFFFAOYSA-N 263.406 3.536 0 50 CHAA Cc1ccc(C)c(CN(Cc2ccccn2)C2CC2)c1 181346042 KLYYIXXBPFCUND-UHFFFAOYSA-N 266.388 3.863 0 50 CHAA CCc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1 47014 WDZRVXMLKRUERZ-UHFFFAOYSA-N 292.338 3.800 0 50 CHAA COc1cc(CNC2CCCCCC2)cc(OC)c1OC 279946 LKZYJHOBZAMOTO-UHFFFAOYSA-N 293.407 3.525 0 50 CHAA COc1ccccc1-n1c(C)c2c(C)nnc(C)c2c1C 313134 VGSGTWHMPYWXHZ-UHFFFAOYSA-N 281.359 3.663 0 50 CHAA CCC(=O)c1cc(Br)c(Br)s1 334175 JNUCFXMHRJQKPD-UHFFFAOYSA-N 297.999 3.866 0 50 CHAA c1ccc(-c2ccc(CNC[C@@H]3CCCO3)cc2)cc1 357564 QQYXAQMPMRUBMI-SFHVURJKSA-N 267.372 3.622 0 50 CHAA CCc1nc2ccccc2n1Cc1cccc(C)c1 459922 WTGKVIZUDFTOOI-UHFFFAOYSA-N 250.345 3.955 0 50 CHAA O=C(CCCOc1ccccc1)Nc1ccccc1F 1779457 WTNJCZVWAIQQIH-UHFFFAOYSA-N 273.307 3.623 0 50 CHAA Brc1ccc(OCCCN2CCCCC2)cc1 2497150 MLWBBIHNWWLNFG-UHFFFAOYSA-N 298.224 3.704 0 50 CHAA C[C@@H](Oc1ccccc1)C(=O)NC(C)(C)CC(C)(C)C 2865487 NUWVEHYHKIVEEU-CYBMUJFWSA-N 277.408 3.785 0 50 CHAA CCCCc1nc2c(c(=O)[nH]1)C(C)(C)Cc1ccccc1-2 4809631 VGSZFBNHVMGRJQ-UHFFFAOYSA-N 282.387 3.613 0 50 CHAA CCOc1ccc(C(=O)Nc2ccccc2)c(OCC)c1 6698503 LTVSKEKWZFORAQ-UHFFFAOYSA-N 285.343 3.736 0 50 CHAA Cc1cc(C)c(C(=O)NC2CCC(C)CC2)c(C)c1 6699164 ONYVHVUBNWVOEE-UHFFFAOYSA-N 259.393 3.920 0 50 CHAA CC[C@@H]1CCCCN1C(=O)c1ccc(F)cc1Cl 6699451 BVMBQXRRZRWVEH-LLVKDONJSA-N 269.747 3.884 0 50 CHAA COc1cccc(CNC(=O)Nc2cccc(Cl)c2)c1 18178687 CSIIXWGJERWTEH-UHFFFAOYSA-N 290.750 3.670 0 50 CHAA c1coc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)c1 23471735 BIZSEHPFITVFIS-MSOLQXFVSA-N 288.435 3.509 0 50 CHAA CCCN(Cc1ccc(C(C)=O)cc1)Cc1cccnc1 55244931 VZHFTIIRZBOODG-UHFFFAOYSA-N 282.387 3.696 0 50 CHAA CCCCn1ccnc1[C@@H]1CCCN(c2ncccc2C)C1 95361543 BVCJDJRHJFYIFF-MRXNPFEDSA-N 298.434 3.771 0 50 CHAA CC(C)(C)OC(=O)N1CCCc2c1cnn2-c1ccccc1 95705197 GDARODXQZJSBCK-UHFFFAOYSA-N 299.374 3.560 0 50 CHAA in-vitro CC1(C)[C@H]2C[C@@H]3[C@@H](C[C@H]21)C3(Br)Br 101038009 OHSGNHWOJHOBMZ-ULAWRXDQSA-N 294.030 3.785 0 50 CHAA COc1cccc(-c2cccc(C(C)=O)c2)c1OC 212937292 MFVVNULLKGVGDF-UHFFFAOYSA-N 256.301 3.573 0 50 CHAA C[C@H]1CCCN(C(=O)Nc2ccn(C3CCCCC3)n2)C1 225563049 XRODPQZGDPRSOR-ZDUSSCGKSA-N 290.411 3.652 0 50 CHAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@H]4CC[C@@]35C)[C@@H]1CCC2=O 257357310 NIDVKCKYZAQGOI-KJBMIMPDSA-N 288.431 3.569 0 50 CHAA O=C(O)/C=C/c1ccc(OC(F)F)c(Cl)c1Cl 263623446 HNQQIMCPEQGYTR-DUXPYHPUSA-N 283.057 3.693 0 50 CHAA COc1ccc(Nc2ncnc3cc(F)c(OC)cc23)cc1 302175818 OIAOKJUCDUCBKP-UHFFFAOYSA-N 299.305 3.530 0 50 CHAA Cc1cccc(CC2(N[C@H](C)CCn3ccnc3C)CC2)c1 534651046 XTEWVCQTOHGWEA-MRXNPFEDSA-N 297.446 3.643 0 50 CHAA COc1ccc(Cl)cc1CN(C)CC[C@@H]1CC1(F)F 670446032 VRKMCCZRQMLCIX-LLVKDONJSA-N 289.753 3.826 0 50 CHAA CCCCn1nc(C(C)C)nc1-c1scnc1C 822888674 DEQRLAVUSHBPSN-UHFFFAOYSA-N 264.398 3.634 0 50 CHAA C[C@H]1CCCC[C@H]1C(=O)NCCc1cccc(Cl)c1 1348593358 XZZMWXGXYWTYTL-SWLSCSKDSA-N 279.811 3.825 0 50 CHAA Cc1ccc2c(C)cc(N3CCC[C@@H](O)CC3)nc2c1C 1506399451 GIOHHLRWDHVKJW-OAHLLOKOSA-N 284.403 3.511 0 50 CHAA C[C@@H](Nc1ccc2c(c1)OCC2)c1ccc(F)c(O)c1 1875284579 AFDNLCHPOOBMGW-SNVBAGLBSA-N 273.307 3.639 0 50 CHAA C[C@H](c1noc(-c2ccc3c(c2)CCC[C@H]3N)n1)C1CC1 2325777335 XASZBLIHZLTDHY-ZUZCIYMTSA-N 283.375 3.586 0 50 CHAA CCOC(=O)c1c(C)nsc1N[C@H](C)c1ccccc1 214141 QVVHYDSYBJKVQP-SNVBAGLBSA-N 290.388 3.801 0 50 CHAA COc1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1 447782 GGCOTMGRZKHKHE-UHFFFAOYSA-N 299.370 3.982 0 50 CHAA CN(C(=O)CSCc1ccccc1)c1ccccc1 465730 AWHWOTVGVGGXFA-UHFFFAOYSA-N 271.385 3.583 0 50 CHAA O=C(O)c1cc(-c2cccc(O)c2)nc2c(Cl)cccc12 2521443 LPDRLEUXWCWYNY-UHFFFAOYSA-N 299.713 3.959 0 50 CHAA CCOc1ccc(Cl)cc1C(=O)Nc1cccc(O)c1 4868894 VFDSTAZASWJFLJ-UHFFFAOYSA-N 291.734 3.697 0 50 CHAA CC(C)Oc1ccc(NC(=O)Cc2ccccc2)cc1 6703349 SDQOCVYDTNKXRV-UHFFFAOYSA-N 269.344 3.655 0 50 CHAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1C 8041330 CNZRFKJYPRWOTL-OAHLLOKOSA-N 287.334 3.930 0 50 CHAA c1ccc(CC[C@@H]2CCCN(Cc3cccnc3)C2)cc1 12449463 VUSCDETVURUBAS-SFHVURJKSA-N 280.415 3.926 0 50 CHAA CCCSc1ccccc1C(=O)NCc1ccco1 13944970 NBLWZWQTORFRDM-UHFFFAOYSA-N 275.373 3.712 0 50 CHAA C(=C/c1ccccc1)\CN1CCN(Cc2cccs2)CC1 19537400 UWVCLNKRZJMHLH-XBXARRHUSA-N 298.455 3.579 0 50 CHAA Cc1ccc(C(C)C)c(OCCN2C[C@H](C)O[C@@H](C)C2)c1 22309691 NRDODCHSYBRYQY-HOTGVXAUSA-N 291.435 3.606 0 50 CHAA CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1cccnc1 38757018 FXZGMHITFYOVMS-ZDUSSCGKSA-N 284.359 3.611 0 50 CHAA COc1ccc(Nc2ccnc3ccccc23)c(OC)c1 41055550 LLIPVGKJSRUEGL-UHFFFAOYSA-N 280.327 3.996 0 50 CHAA Cc1cccc2[nH]c(-c3cnc(-c4ccco4)nc3)nc12 55309699 MZVRQFKPCGQBKK-UHFFFAOYSA-N 276.299 3.588 0 50 CHAA in-vitro CCC(=O)O[C@](CC)(c1ccccc1)[C@@H]1CCN(CC)C1 71772228 OBYFEDCJFQJOBI-SJLPKXTDSA-N 289.419 3.587 0 50 CHAA Clc1cc2c(Cl)ncnc2cc1Br 95629907 NWCDKWJWCZLWQJ-UHFFFAOYSA-N 277.936 3.699 0 50 CHAA in-vitro COc1cnccc1[C@@H](C)NCc1nc2ccccc2s1 187035602 MGZZLLQZNJZTSW-LLVKDONJSA-N 299.399 3.551 0 50 CHAA Cc1cc(-c2ncccc2NC(=O)N[C@@H]2C[C@H]2C)cs1 189195642 YPJVTNABRWHVAA-NOZJJQNGSA-N 287.388 3.648 0 50 CHAA O=C1CCCC[C@H]1[C@@H]1CCCCCN1C(=O)CC1CCC1 253429374 CQOQLRAANINWMF-HOTGVXAUSA-N 291.435 3.707 0 50 CHAA FC1(F)CCC(c2csc(-c3ncc[nH]3)n2)CC1 952880662 WWMADOFKEFZUQC-UHFFFAOYSA-N 269.320 3.826 0 50 CHAA C=CC(=O)NC(c1ccccc1C)c1ccccc1C 1353214375 DZXJIDUXADMTDQ-UHFFFAOYSA-N 265.356 3.695 0 50 CHAA c1ccc2c(c1)C[C@H]1OC(c3ccc4ccccc4n3)=N[C@@H]21 1857524213 OYXOYKBPSDLDAZ-MSOLQXFVSA-N 286.334 3.678 0 50 CHAA CC1CCN(C(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)CC1 41588 XUTRDPRVRHWBAM-CMPLNLGQSA-N 290.234 3.836 0 50 CHAA Cc1ccccc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1 117696 UQAYYQDRZPIWPX-UHFFFAOYSA-N 297.354 3.813 0 50 CHAA CCC[C@H](C)C(=O)Nc1ccc(Br)cc1 373206 XXFSEOBBVPLWPM-VIFPVBQESA-N 270.170 3.824 0 50 CHAA CCC[C@H](C)c1nnc(NC(=O)CC(C)(C)C)s1 1049239 FMRIJVHLNGECFR-VIFPVBQESA-N 269.414 3.816 0 50 CHAA CSc1ccccc1C(=O)N1CCc2ccccc21 3561117 QDEFKRMQTKUWQV-UHFFFAOYSA-N 269.369 3.611 0 50 CHAA COc1ccc(CN2CCc3ccccc3C2)c(C)c1C 4838217 UFXVNYKYMGBBBD-UHFFFAOYSA-N 281.399 3.870 0 50 CHAA Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)nc1 6715403 UNLPLMMBVFEHAQ-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA Cc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2C)c1 1001907 YOXZCLPCEMEEDT-UHFFFAOYSA-N 284.315 3.646 0 50 CHAA Cc1ccc(Cl)c(OCc2cccc(C(=O)O)c2)c1 2521427 LAQPZPHLTISQHH-UHFFFAOYSA-N 276.719 3.926 0 50 CHAA COC1(c2nc(-c3cc4cc(C)ccc4o3)no2)CCC1 445761466 ZMFUKMBMVRUESK-UHFFFAOYSA-N 284.315 3.817 0 50 CHAA CCCCN(C)C(=O)Nc1cc(F)ccc1OCC1CC1 252498333 QYXHWHSVDBVLJC-UHFFFAOYSA-N 294.370 3.878 0 50 CHAA CCC(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1C 36567221 IRDOTSAMKBIWDQ-UHFFFAOYSA-N 278.352 3.691 0 50 CHAA CCOC(=O)/C=C(/Nc1ccc(OC)cc1)c1ccccc1 34530564 DHXAYWXTHOTACD-GHRIWEEISA-N 297.354 3.711 0 50 CHAA CSc1ccccc1NC(=O)N1[C@@H](C)CC[C@H]1C 135291590 HHZWSCITWBYIRD-PHIMTYICSA-N 264.394 3.813 0 50 CHAA Brc1ccc2c(c1)CN(Cc1ccccc1)C2 44136886 RUTQXTMEZOZGLF-UHFFFAOYSA-N 288.188 3.965 0 50 CHAA Cc1ccc(O)c(-c2ccc(C(=O)NC3CCC3)cc2)c1 426444544 KJTFUHHRAUAHTM-UHFFFAOYSA-N 281.355 3.650 0 50 CHAA CCO[C@H](C)c1ccc(-c2nc(C)cc(NC)n2)cc1 97370382 MGSVALTWZGRHRU-GFCCVEGCSA-N 271.364 3.591 0 50 CHAA CC(C)Cc1ccc(CN2CC(c3ccncc3)C2)s1 821459976 UIGYAPOTGIPXLJ-UHFFFAOYSA-N 286.444 3.941 0 50 CHAA COc1cc(-c2cccc(C(=O)O)c2)ccc1Cl 65336965 NKQXNXBDZCZIRX-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA in-vitro Cc1cc(CNc2cccc(-c3csc(C)n3)c2)n[nH]1 1253258407 IYINYGFIQIZBRU-UHFFFAOYSA-N 284.388 3.762 0 50 CHAA Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCO 5378948 PSNKWPGWQVEKKJ-UHFFFAOYSA-N 290.386 3.609 0 50 CHAA COc1ccc(CNc2ccc(OC)c(OC)c2)cc1C 16663142 GDLMSWJBDRIFER-UHFFFAOYSA-N 287.359 3.633 0 50 CHAA Oc1ccc(-c2nc([C@@H]3CCC[C@@H]4C[C@@H]43)no2)cc1Cl 656047107 DTWQVCNLKYMSRA-IEBDPFPHSA-N 290.750 3.999 0 50 CHAA CC[C@H](C)c1ccc(OCC(=O)Nc2cc(C)on2)cc1 468262 YFJZQECUUJBKPR-NSHDSACASA-N 288.347 3.514 0 50 CHAA CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)O 1529634 DJDSLBVSSOQSLW-LBPRGKRZSA-N 278.348 3.758 0 50 CHAA endogenous,in-man CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1 1665640 DBOSBRHMHBENLP-UHFFFAOYSA-N 270.328 3.909 0 50 CHAA endogenous,in-man CCCCSC[C@@H](O)COCc1ccc(Cl)cc1 2871062 ZFFWGKCTZPQDIH-AWEZNQCLSA-N 288.840 3.751 0 50 CHAA CCCOCP(=O)(COCCC)COCCC 3105903 WGQVSUGPEVWLEF-UHFFFAOYSA-N 266.318 3.502 0 50 CHAA Cc1ccc(OCCN(C)C2CCCCC2)c(C)c1 4978646 ZTFQZCJTHGNKGN-UHFFFAOYSA-N 261.409 3.947 0 50 CHAA COc1cccc([C@@H](C)NC(=O)Nc2ccccc2F)c1 6700449 FRVMIASMBCEWFA-LLVKDONJSA-N 288.322 3.717 0 50 CHAA CCCc1ccc(C(=O)N(CC)Cc2ccncc2)cc1 6714045 KXVDPHUSVSXFAL-UHFFFAOYSA-N 282.387 3.696 0 50 CHAA O=C1[C@H]2CCC[C@H]1[C@]1(O)CCCC[C@@H]1[C@@H]2c1ccccc1 105364783 HRLRAZZTFFAGBS-BMGDNIKJSA-N 284.399 3.691 0 50 CHAA biogenic CCC[C@H](C)NCc1cnc(-c2cccc(C)c2)nc1 55358259 FRYUICRXKXBPIP-AWEZNQCLSA-N 269.392 3.730 0 50 CHAA COc1cccc(OC)c1-c1cnn(Cc2ccccc2)c1 67726687 ONDSDTRTCCHFJW-UHFFFAOYSA-N 294.354 3.616 0 50 CHAA CCOc1ccc(-c2c[nH]c(C3CC3)n2)cc1OCC 65494217 UKUBTDQNYZKTHK-UHFFFAOYSA-N 272.348 3.752 0 50 CHAA CCOC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2584460 BAFPGGUKCVCSKG-UHFFFAOYSA-N 267.634 3.927 0 50 CHAA in-vitro O=C(O)C[C@@H](c1ccccc1)c1ccccc1Cl 34928855 UXRBWQKJQGCCJE-ZDUSSCGKSA-N 260.720 3.947 0 50 CHAA CC(C)(C)c1cc(Br)c(F)c(C=O)c1 74934297 FHFXKRYZYONFSV-UHFFFAOYSA-N 259.118 3.698 0 50 CHAA C[C@]12CC=C3C4=C(CC[C@@H]3[C@H]1CCC2=O)CC(=O)CC4 257357991 REHQUZZHQLORLC-JZXOWHBKSA-N 270.372 3.762 0 50 CHAA C[C@H](C(=O)N1CCC[C@H]1c1ccccc1)c1cccc(O)c1 877870890 HPUGOECVQJDOMQ-KSSFIOAISA-N 295.382 3.859 0 50 CHAA C=CC(=O)N(Cc1cnc(C2CC2)o1)[C@H]1CCCC[C@@H]1C 1875381998 NDOUBGNWCQHRPC-WFASDCNBSA-N 288.391 3.645 0 50 CHAA N[C@H](c1ccc(Br)cc1)c1cccc(F)c1 19414904 JZZZTEUUWLTJCJ-CYBMUJFWSA-N 280.140 3.636 0 50 CHAA in-vitro COC(=O)[C@@H](c1ccc(Cl)cc1)N(C)CCC(C)C 1644367885 XDOFIASGDNTVJA-CQSZACIVSA-N 283.799 3.532 0 50 CHAA Cc1ccc(NC(=S)Nc2ccccn2)cc1C 13658968 SMDWBSIOSQLAMA-UHFFFAOYSA-N 257.362 3.507 0 50 CHAA S=c1[nH]c2ccccc2n1CCc1ccccc1 5687883 UDCRTYXGUIEZPV-UHFFFAOYSA-N 254.358 3.942 0 50 CHAA CCc1ccc2oc(-c3cc(N)cc(C)c3O)nc2c1 13126210 LRGNEIUCIHWGNW-UHFFFAOYSA-N 268.316 3.653 0 50 CHAA C[C@H](NC(=O)N[C@H](C)c1ccccc1)c1ccccc1 17917443 DECSQLJEZMEBEG-OKILXGFUSA-N 268.360 3.808 0 50 CHAA O=C(Nc1ccccc1N1CCCCC1)c1cccs1 466297 YSPJYULNIMGRLR-UHFFFAOYSA-N 286.400 3.991 0 50 CHAA COc1ccccc1CNCc1c(F)cccc1Cl 13720316 DRGAXSRGQQSFNY-UHFFFAOYSA-N 279.742 3.778 0 50 CHAA CCc1ccc(CN(CC)Cc2cnn(CC)c2)s1 952861497 HIPFKBCDWGRXMB-UHFFFAOYSA-N 277.437 3.549 0 50 CHAA O=C(Nc1cccnc1)c1ccc(Cl)c(Cl)c1 235479 YIFKMNQYIAKKJF-UHFFFAOYSA-N 267.115 3.641 0 50 CHAA Cc1cccc(OC(=O)c2ccc(Br)o2)c1 240869 LZHQGKCXGAZOKU-UHFFFAOYSA-N 281.105 3.570 0 50 CHAA COc1ccc(OC)c(NC(=O)CCCc2ccccc2)c1 363301 JJMZYVQTZIVKHE-UHFFFAOYSA-N 299.370 3.665 0 50 CHAA CCc1nnc(NC(=O)c2ccc3ccccc3c2)s1 450076 JSWYIXBCPBNDDP-UHFFFAOYSA-N 283.356 3.506 0 50 CHAA C[C@@H](Oc1ccccc1F)C(=O)Nc1cccc(Cl)c1 461157 POSKTLZSOHJKHE-SNVBAGLBSA-N 293.725 3.885 0 50 CHAA C[C@H](NC(=O)c1ccc(Br)s1)C(C)(C)C 1021604 YJCOYUUXVOPZRG-ZETCQYMHSA-N 290.226 3.675 0 50 CHAA CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1 2896122 MDNVEDZFPGSWSN-UHFFFAOYSA-N 299.842 3.694 0 50 CHAA COc1cccc(OCc2nc(-c3cccc(C)c3)no2)c1 4517008 ATKSRFDPADOFCO-UHFFFAOYSA-N 296.326 3.633 0 50 CHAA COc1ccc(OC(=O)Nc2ccccc2Cl)cc1 4827042 POKRCBBLDGTSBN-UHFFFAOYSA-N 277.707 3.960 0 50 CHAA COc1c(F)c(F)c(C(=O)Nc2ccccc2)c(F)c1F 9141437 WLYHXGPPKDZKSB-UHFFFAOYSA-N 299.223 3.504 0 50 CHAA CCN(CC)Cc1c(C)nc2c(Cl)cccc2c1O 9911018 LXAYMFPHIBDMKP-UHFFFAOYSA-N 278.783 3.744 0 50 CHAA O=C(Nc1nc2ccccc2s1)c1ccccc1 59234 FZVLVMRGZRRBFD-UHFFFAOYSA-N 254.314 3.549 0 50 CHAA biogenic C[C@H]1C[C@H]1C(=O)Nc1nc2ccc(Cl)cc2s1 372087 DTVGDEPUWYDANL-POYBYMJQSA-N 266.753 3.544 0 50 CHAA Fc1cccc([C@H]2CCCCN2Cc2ccccn2)c1 72433159 YYYGBWLBZKMUBP-QGZVFWFLSA-N 270.351 3.948 0 50 CHAA Clc1cccc(-c2nccn2CCNc2cccnc2)c1 77519389 ANYGPPGBWHXPES-UHFFFAOYSA-N 298.777 3.711 0 50 CHAA CCN(C(=O)c1ccccc1Cl)[C@@H]1CCOC(C)(C)C1 291419541 FYPFRQLORAMSGD-GFCCVEGCSA-N 295.810 3.760 0 50 CHAA CC1(c2cnc(-c3ccc(Cl)cc3)s2)OCCO1 221570924 CIEAWHJAVWYZAY-UHFFFAOYSA-N 281.764 3.683 0 50 CHAA CCOC(=O)Cc1c(Cl)cc(OC(F)F)cc1Cl 263624458 QRJYDBRBPYQZIT-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA CC[C@H](NC(=O)C(C)(C)n1cccc1)c1cccs1 670452057 DQTQWGRQWAWCEP-LBPRGKRZSA-N 276.405 3.552 0 50 CHAA Fc1ccc(Br)c(F)c1C(F)(F)F 67800104 SUHKWEINMZXPHI-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro c1ccc(-c2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)cc1 1875380862 CFJOKFWWXGIDQE-UYAOXDASSA-N 279.383 3.827 0 50 CHAA O=C(Nc1c(Cl)ccc2nsnc12)c1ccccc1 16577587 DXNFAOUFNOSQCY-UHFFFAOYSA-N 289.747 3.597 0 50 CHAA Cc1csc(-c2cccc(OC[C@H]3CCOC3)c2)n1 170652144 QFDFUUATPHDBJP-LBPRGKRZSA-N 275.373 3.534 0 50 CHAA CSc1cncc(NC(=O)c2ccoc2C2CC2)c1 585125348 OTQLBEFRMLKPHD-UHFFFAOYSA-N 274.345 3.526 0 50 CHAA CC1(C)CN(Cc2cncs2)CC[C@H]1C(F)(F)F 191663892 IQXRAASISIBMCK-SNVBAGLBSA-N 278.343 3.554 0 50 CHAA CC[C@H](c1ccccn1)N(C)Cc1ccc(Cl)o1 1506410814 XSYUOYTZQGJLCV-CYBMUJFWSA-N 264.756 3.911 0 50 CHAA CCOc1ccc2ccccc2c1C(=O)N1CCCCC1 13327268 ZGSYTZZVJGFBIY-UHFFFAOYSA-N 283.371 3.865 0 50 CHAA COc1ccccc1[S@@](=O)c1c(C)cc(C)cc1C 17186002 DBNVRABVHLSFSH-IBGZPJMESA-N 274.385 3.787 0 50 CHAA CC(=O)CC(=O)NC1CCCCCCCCCCC1 5377979 GWKPFHKXGBBSRI-UHFFFAOYSA-N 267.413 3.755 0 50 CHAA COc1cc(CNc2cc(C)cc(C)c2)cc(OC)c1 6545894 KVIUTMLVXDIDHB-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA COc1ccc([C@@H](C)N[C@@H]2CCc3c(F)cccc32)cn1 2325783509 BVYKSSCZLNUVSG-BDJLRTHQSA-N 286.350 3.567 0 50 CHAA COc1cc(-c2nc(-c3ccco3)no2)c2ccccc2n1 904760430 KYWIRTJPJNLUTR-UHFFFAOYSA-N 293.282 3.553 0 50 CHAA O=C(Nc1ccc(Br)cc1)c1cccs1 47719 GOSYKGLEOORQPW-UHFFFAOYSA-N 282.162 3.763 0 50 CHAA Nc1c(C(=O)c2ccccc2)sc2nc3c(cc12)CCC3 206937 UCPKCQGDMLSNHU-UHFFFAOYSA-N 294.379 3.598 0 50 CHAA COc1ccc(NC(=O)c2ccc(Cl)cc2)c(OC)c1 256847 NNPOTCKTRSTGCV-UHFFFAOYSA-N 291.734 3.610 0 50 CHAA C[C@H]1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 280004 XGRCNMHFPNLYAF-GJZGRUSLSA-N 276.399 3.526 0 50 CHAA Cc1ccccc1CNC(=O)[C@@H](C)Sc1ccccc1 329214 VPNLESDCYCHZCT-CQSZACIVSA-N 285.412 3.792 0 50 CHAA O=C(Nc1cccc2cccnc12)C1CCCCC1 362676 IDOVOAPZYNASRS-UHFFFAOYSA-N 254.333 3.754 0 50 CHAA O=C(Oc1ccc(C2SCCS2)cc1)c1ccco1 405236 AFFNNIHOBKDTBE-UHFFFAOYSA-N 292.381 3.977 0 50 CHAA Cc1cc(C(=O)Nc2cccc(Cn3cccn3)c2)cs1 1052168 HHHFINJLXLEXMZ-UHFFFAOYSA-N 297.383 3.554 0 50 CHAA COc1ccccc1CCN[C@H](C)CCc1ccc(O)cc1 2894027 LAVSHUXWOROQLF-OAHLLOKOSA-N 299.414 3.554 0 50 CHAA Cc1ccc(OCCCCN2CCCC2)c(Cl)c1 2899306 QJKHFWSOWDBVTR-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA COc1ccccc1CNCc1ccc(C)cc1C 5542279 GUIHSDUJFDRVAI-UHFFFAOYSA-N 255.361 3.602 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1cc(F)cc(F)c1 7655488 KKMZXFQIOWNWCK-UHFFFAOYSA-N 297.688 3.879 0 50 CHAA Cc1ccc([C@@H]2C[C@@H]2c2n[nH]c(=S)n2C2CC2)cc1 8550462 BDGOPDFGPRSPQM-STQMWFEESA-N 271.389 3.855 0 50 CHAA S=C1SCN(c2ccccc2)CN1c1ccccc1 8581461 KBPSVLPWPIBVDP-UHFFFAOYSA-N 286.425 3.946 0 50 CHAA CCOP(=O)(CCCc1ccccc1)OCC 38999935 BUENQOWHFFPBLL-UHFFFAOYSA-N 256.282 3.885 0 50 CHAA COc1ncc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)O 65348219 IJEHLNHBDNVNGZ-UHFFFAOYSA-N 285.343 3.753 0 50 CHAA in-vitro CCC(=O)N[C@H](c1ccccc1)c1cccc(C)c1 72115590 FBGZVOZSQXTKFX-QGZVFWFLSA-N 253.345 3.611 0 50 CHAA CC(=O)c1ccc(F)c(CCCc2cccnc2)c1 91876949 SJORGTPJRZKZTP-UHFFFAOYSA-N 257.308 3.599 0 50 CHAA O=C(CN1CCCCC1)C1(c2ccccc2)CCCC1 96028030 OBZXBSZBHJUUJH-UHFFFAOYSA-N 271.404 3.553 0 50 CHAA C[C@@H](O)c1nc2cc(-c3ccc(Cl)cc3)ccc2[nH]1 96150937 YFLFKVRURHONKL-SECBINFHSA-N 272.735 3.937 0 50 CHAA Cc1cc(C(=O)N2CCC[C@@H]2c2ccccc2)co1 187453227 UVWUQMFUPPMOST-OAHLLOKOSA-N 255.317 3.565 0 50 CHAA O=c1oc2ccccc2c2nn(-c3ccc(Cl)cc3)cc12 196175368 OQUFYXCDMQSKFI-UHFFFAOYSA-N 296.713 3.785 0 50 CHAA Cc1ccc(CN2CCC(F)(F)CC2)c2cccnc12 215699389 RZMIORFPKFQTEC-UHFFFAOYSA-N 276.330 3.774 0 50 CHAA CN(CCc1ccccn1)CCC1CCCCCC1 225423148 QPRPWKHVEVIBTO-UHFFFAOYSA-N 260.425 3.916 0 50 CHAA CCOC(=O)Nc1cccc(NC[C@@H]2CCC=CO2)c1C 241693908 QISAFXNZCIGYBE-ZDUSSCGKSA-N 290.363 3.668 0 50 CHAA FC(F)(F)c1cccc(S)c1Br 255187268 CKAUTTLSQMQBCY-UHFFFAOYSA-N 257.074 3.757 0 50 CHAA CC1(C)CCc2ccccc2[C@@H](NCc2ccnc(N)c2)C1 281694558 NGUHZYWRQSWBIN-KRWDZBQOSA-N 295.430 3.857 0 50 CHAA Clc1ccc([C@@H]2CCCN2c2ncnc3[nH]ccc23)cc1 339136574 LAWVZSAOARCOLI-AWEZNQCLSA-N 298.777 3.953 0 50 CHAA COc1ccc(-c2nc(C)ncc2C(C)C)cc1C 534669290 NXWZFNWXRNGWCQ-UHFFFAOYSA-N 256.349 3.892 0 50 CHAA CO[C@@H](C)c1cccc(NC(=O)NCC[C@@H]2CC2(F)F)c1 621419156 WPBKTSDRZQRPKY-CMPLNLGQSA-N 298.333 3.561 0 50 CHAA CCOC(=O)/C=C(/C)c1ccc(Br)c(F)c1 757188529 DFMOUUBUYBJUPJ-VURMDHGXSA-N 287.128 3.555 0 50 CHAA Cc1nnc([C@H](C)N[C@@H](C)/C=C/c2cccs2)s1 952878090 YVIAKKWBFHRMQD-CAFLDADYSA-N 279.434 3.661 0 50 CHAA CCn1cncc1CN(C)C[C@]1(c2ccccc2)CC1(C)C 1529111951 CEFZOXIMLKDPPO-IBGZPJMESA-N 297.446 3.703 0 50 CHAA Cc1nc(-c2c(C)cc(O)cc2C)c2sccc2n1 1772807191 QOTLKVRNUDIEPX-UHFFFAOYSA-N 270.357 3.989 0 50 CHAA O=C(O)CCc1ccc(-c2ccc(F)c(Cl)c2)o1 1857525981 CXEXCIMHLZOWST-UHFFFAOYSA-N 268.671 3.756 0 50 CHAA Cc1cc(NC(=O)c2n[nH]cc2C2CC2)ccc1Cl 2325766538 BWIYJRHHMNUBSC-UHFFFAOYSA-N 275.739 3.501 0 50 CHAA CCOc1ccccc1C(=O)Oc1cc(C)cc(C)c1 129705 JYIIIVWWPKLWFR-UHFFFAOYSA-N 270.328 3.921 0 50 CHAA CCN(Cc1ccccc1)C(=O)c1ccc(C)cc1 247068 BYIKUSWSFQMKSB-UHFFFAOYSA-N 253.345 3.657 0 50 CHAA Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1 301938 AYIKBEAJWJAMJL-UHFFFAOYSA-N 283.762 3.536 0 50 CHAA COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 397946 YZXYUDPTQOQBDR-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA Cc1n[nH]c2nc3ccccc3c(Nc3ccc(O)cc3)c12 408141 UVPJZYURAAYYOG-UHFFFAOYSA-N 290.326 3.869 0 50 CHAA CCN(C(=S)c1ccccc1OC)c1ccccc1 409885 ZKGBKGNMTQRIAP-UHFFFAOYSA-N 271.385 3.897 0 50 CHAA Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1Cl 411306 NCPHQMAWICBGTJ-UHFFFAOYSA-N 299.761 3.637 0 50 CHAA O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(F)cc1 570051 IBQUTLUPBVMPSD-UHFFFAOYSA-N 284.334 3.678 0 50 CHAA CCn1c(COc2cccc(C)c2)nc2ccccc21 615467 ARISNCZYQSOHKS-UHFFFAOYSA-N 266.344 3.944 0 50 CHAA CC(C)(C)NC(=O)Nc1ccccc1C(F)(F)F 2167132 AJLGLERIAYXTPP-UHFFFAOYSA-N 260.259 3.625 0 50 CHAA CC(C)(C)NCCOc1ccc(Cl)c(Cl)c1 3003320 NRILYOJWSSVZGB-UHFFFAOYSA-N 262.180 3.760 0 50 CHAA CC(=O)Oc1cccc(-c2nc3cc(C)ccc3o2)c1 4487587 CFXDOJNSZXUOCF-UHFFFAOYSA-N 267.284 3.729 0 50 CHAA CC(C)CO[C@]1(c2ccccc2)OC(=O)c2ccccc21 4984912 NAGJGSKTKUNUCG-GOSISDBHSA-N 282.339 3.731 0 50 CHAA CCCCc1nnc(NC(=O)Nc2ccc(F)cc2)s1 6783342 USRULDPNILOGKV-UHFFFAOYSA-N 294.355 3.664 0 50 CHAA CCCc1cn(-c2ccc(O)cc2)nc1-c1ccc(O)cc1 27646218 HTMIOGNQDXQXAQ-UHFFFAOYSA-N 294.354 3.903 0 50 CHAA in-vitro c1ccc2c3c([nH]c2c1)[C@@H](c1nc(C2CC2)n[nH]1)CCC3 67821654 RAQSTZLIADYJOV-ZDUSSCGKSA-N 278.359 3.632 0 50 CHAA Cc1cc(NC(=O)C(F)(F)F)cc(C)c1Br 114021210 OOUHGECMWLTHOP-UHFFFAOYSA-N 296.086 3.567 0 50 CHAA C[C@H](c1ccccn1)N(C)Cc1ccc(C(F)(F)F)nc1 65529229 MJAHKHBGYWSLBU-LLVKDONJSA-N 295.308 3.688 0 50 CHAA COc1cc(C(C)=O)ccc1OCc1ccccc1F 4342709 PREWVUKMXVPQFT-UHFFFAOYSA-N 274.291 3.616 0 50 CHAA biogenic,in-vitro O=C1N=C(Nc2ccccc2)/C(=C/C(F)(F)F)S1 72117653 DGWSTJZHDUPVOM-VURMDHGXSA-N 272.251 3.810 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC(=O)[C@]45C[C@H]4CC[C@]35C)[C@@H]1CCC2=O 36370917 ABXKYAJHLPGJLD-JYGARBHVSA-N 286.415 3.777 0 50 CHAA CCCn1ncc(CN2CCC(c3ccccc3)CC2)c1C 219074576 KOIQSUULOWBMNZ-UHFFFAOYSA-N 297.446 3.981 0 50 CHAA Oc1ccc(-c2csc(-c3ccncc3)n2)cc1 84896652 LQSIFOZCGFIBRI-UHFFFAOYSA-N 254.314 3.578 0 50 CHAA FC(F)(F)c1cccc(CNc2nnc(C3CC3)o2)c1 179492000 FDJJKZWDQMHBHW-UHFFFAOYSA-N 283.253 3.578 0 50 CHAA Cc1ccc(Cc2noc(CCc3ccc(C)s3)n2)cn1 289719273 HLXKAFGAOWSKMK-UHFFFAOYSA-N 299.399 3.519 0 50 CHAA CN1[C@H](c2ccccc2)C[C@@H](O)C[C@@H]1c1ccccc1 239287453 CVCRCZBXPUGBNK-BCDXTJNWSA-N 267.372 3.556 0 50 CHAA Cc1ccc(CN2CCO[C@@H]3CCCC[C@H]32)c2cccnc12 97529097 UPFYUNLGQZCDRR-QZTJIDSGSA-N 296.414 3.687 0 50 CHAA CCCCN1CC[C@](OC(=O)CC)(c2ccccc2)[C@H]1C 255982137 JWNRFLRVCDPGEC-CRAIPNDOSA-N 289.419 3.729 0 50 CHAA CCOC(=O)c1c(Cl)cc(Cl)cc1OC(F)F 263622845 BIYGXOOVMFOKCM-UHFFFAOYSA-N 285.073 3.772 0 50 CHAA Brc1ccccc1-c1nc2ccccc2[nH]1 440656 KOXRUUGKLDCECO-UHFFFAOYSA-N 273.133 3.992 0 50 CHAA in-vitro Cc1ccc(N[C@@H]2CCCN(C(=O)C3=CCCC3)C2)cc1C 12449205 GYIDGFXXKGTVON-GOSISDBHSA-N 298.430 3.817 0 50 CHAA C[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1 163746516 FBKJYEGPDJRHOO-GFCCVEGCSA-N 273.763 3.760 0 50 CHAA CC[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1 612047 IPRVEXLJEPGCPC-CYBMUJFWSA-N 250.317 3.622 0 50 CHAA CC(C)[C@H](N[C@@H]1C[C@H](C)N(C2CC2)C1)c1ccccc1 240551651 GVDOJAIWRYDSMD-LESCRADOSA-N 272.436 3.599 0 50 CHAA O=C(O)c1cc(-c2cccc3cccnc23)cs1 67872948 XAWOPBRTHSGCEK-UHFFFAOYSA-N 255.298 3.662 0 50 CHAA Fc1ccc(OCc2nc(-c3cccs3)no2)cc1 1423443 IMVRMEQAZRFJHD-UHFFFAOYSA-N 276.292 3.516 0 50 CHAA COc1ccccc1NC(=O)COc1c(C)ccc(C)c1C 144548 AGHCECPZJLYDGS-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA COc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 255939 IBTFTUFMQVSRSR-UHFFFAOYSA-N 295.260 3.966 0 50 CHAA CC1CCN(C(=S)c2c[nH]c3ccccc23)CC1 307112 FAWOCYTXSMCAIC-UHFFFAOYSA-N 258.390 3.575 0 50 CHAA CC[C@H](C)c1ccccc1OCC(=O)Nc1cc(C)on1 318654 HDPXVJOKAKRSJE-NSHDSACASA-N 288.347 3.514 0 50 CHAA Cc1ccc(-c2ccc(CO)o2)c(Br)c1 470579 PORGFPVLUYTRHD-UHFFFAOYSA-N 267.122 3.510 0 50 CHAA Cc1c(C=O)c2ccccc2n1Cc1ccccc1F 555386 ZFMYJECEAQBHKA-UHFFFAOYSA-N 267.303 3.950 0 50 CHAA Fc1ccc(CSc2nnc(-c3ccncc3)o2)cc1 616986 IFQJLGWWSDEDCY-UHFFFAOYSA-N 287.319 3.563 0 50 CHAA Cc1cc(C)nc(OC(=O)c2ccc(Cl)cc2Cl)n1 1388253 MZTZZPPYNVNKOH-UHFFFAOYSA-N 297.141 3.619 0 50 CHAA O[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1 1481850 AXNGJCOYCMDPQG-HXUWFJFHSA-N 295.426 3.675 0 50 CHAA in-man C[C@H](NC(=S)NCc1ccc(F)cc1)c1ccccc1 2743736 LMWBZUYPQHXHKG-LBPRGKRZSA-N 288.391 3.551 0 50 CHAA COc1ccc(C(=O)N[C@@H](C)CCCC(C)C)cc1OC 2989781 WGCFLERLVRHBAD-ZDUSSCGKSA-N 293.407 3.648 0 50 CHAA CCC[C@H](C)NC(=O)c1ccc(C(F)(F)F)cc1 5311008 JEAUGRWLNJVYKU-VIFPVBQESA-N 259.271 3.624 0 50 CHAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)c(Cl)c2)C1 6699750 UATIMJRSIQCQTM-NXEZZACHSA-N 284.762 3.989 0 50 CHAA C[C@@H]1Cc2ccccc2N1C(=O)CSCc1ccccc1 6702609 DXJJDFXNACYUNJ-CQSZACIVSA-N 297.423 3.898 0 50 CHAA CCOc1ccc(C(=O)N[C@@H](CC)c2ccccc2)cc1 6741167 CAXIJYPHMGDYPB-KRWDZBQOSA-N 283.371 3.966 0 50 CHAA C[C@H]1[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C[C@H]1O 13468190 FAHFBUDMUKEFDS-FDPIWHGQSA-N 281.399 3.802 0 50 CHAA C[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 13511523 KRIROHZWSALYAG-MHGIMSBQSA-N 279.383 3.914 0 50 CHAA Cc1cc(NC2CCC(O)CC2)nc2cc(Cl)ccc12 23550082 AYMRLMUVPDLCSW-UHFFFAOYSA-N 290.794 3.912 0 50 CHAA CCOCC(C)(C)NC(=O)CC12CC3CC(CC(C3)C1)C2 55255195 HCRIQDMLIAHJPH-UHFFFAOYSA-N 293.451 3.524 0 50 CHAA CN(C)CCc1c[nH]c2cccc(OCc3ccccc3)c12 65734780 LHERKDDDEMCCCU-UHFFFAOYSA-N 294.398 3.851 0 50 CHAA in-vitro NCCOCc1ccc(-c2cc3ccccc3o2)cc1 67816936 NDKNLTLXTAQACC-UHFFFAOYSA-N 267.328 3.575 0 50 CHAA Cc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1Cl 101803343 LBUYRZORRZAVGX-NUZBWSBOSA-N 275.779 3.879 0 50 CHAA CCOC(=O)N1C=C[C@@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2C=C1 104277514 YECGKMIPCCMBRM-FZKCQIBNSA-N 283.327 3.545 0 50 CHAA C[C@@H](C(=O)O)n1cnc(-c2ccccc2)c1-c1ccccc1 138950016 DOPDKEZFZKFWRE-ZDUSSCGKSA-N 292.338 3.863 0 50 CHAA Cc1oc(-c2ccco2)nc1CN1CCc2ccccc21 159431311 XOVBTYBBZFYVAC-UHFFFAOYSA-N 280.327 3.806 0 50 CHAA O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1c1ccsc1 240668447 HNAIMGKAOSKTJL-MCIONIFRSA-N 287.384 3.808 0 50 CHAA Cc1ccc(C(=O)[C@@H]2C[C@H](C(=O)O)C(C)(C)[C@H]2C)c(C)c1 253578809 YUQKJNKZHLWJHK-NWANDNLSSA-N 288.387 3.869 0 50 CHAA Cc1noc(C(C)C)c1C(=O)N1CC2(CCC2)[C@H]1C(C)C 334217453 SHCHAVJZAXGSDW-OAHLLOKOSA-N 290.407 3.757 0 50 CHAA COc1ccc2cc([C@@H](C)NC(=O)N3CCCC3)ccc2c1 426615376 FZIWCWUOJCNORV-CYBMUJFWSA-N 298.386 3.715 0 50 CHAA Cc1ccccc1[C@H](NC(=O)c1nccnc1C)C(C)(C)C 612054758 XQLYICSPYUBXPY-INIZCTEOSA-N 297.402 3.611 0 50 CHAA Cc1ccnc(C)c1NC(=O)[C@H]1CCc2cc(F)ccc21 622866739 QOCBQNIGZXMNPP-HNNXBMFYSA-N 284.334 3.506 0 50 CHAA O=C(c1ccc[nH]1)N1CCCC[C@@H]1CCc1cccs1 952981191 MGADCBARDPYTEB-CYBMUJFWSA-N 288.416 3.704 0 50 CHAA C[C@@]12C[C@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2 1772817040 FRGROCBLFGWWOC-YOEHRIQHSA-N 299.805 3.639 0 50 CHAA Cc1nc(-c2ccc(-c3cn[nH]c3)cc2)ccc1F 1875249566 BTCDYGWBIXKHHV-UHFFFAOYSA-N 253.280 3.586 0 50 CHAA CC(=O)N1c2ccccc2[C@@]2(C)[C@@H](C1(C)C)C2(Cl)Cl 55096 SLIIAUTXRQDXIK-OCCSQVGLSA-N 298.213 3.893 0 50 CHAA Cc1cc2c(cc1C)[C@@H](c1ccccc1F)CC(=O)N2 129558 XYUGGYBKXXSLTP-CYBMUJFWSA-N 269.319 3.917 0 50 CHAA OC(Cc1ccccn1)(c1ccccc1)c1ccccc1 268566 BVFOXQFXMQQDTN-UHFFFAOYSA-N 275.351 3.560 0 50 CHAA Cc1ccc(C)c(OCC(=O)NC2CCCCCCC2)c1 368205 XELSTNWMEBDAMM-UHFFFAOYSA-N 289.419 3.911 0 50 CHAA CSc1ccccc1C(=O)NC1CCCCCC1 1064799 QGVDIKUAQQEFSJ-UHFFFAOYSA-N 263.406 3.861 0 50 CHAA CC[C@@H]1C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccccc1 2856445 FVNKTZFGKSBVOK-LSDHHAIUSA-N 286.371 3.830 0 50 CHAA Cc1ccc2[nH]c(-c3ccccc3)c(CC(=O)O)c2c1 3752514 TWHNRDPIXIDWIC-UHFFFAOYSA-N 265.312 3.770 0 50 CHAA Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1 6386624 AOOSRIPGVOHNTK-ZDUSSCGKSA-N 287.334 3.849 0 50 CHAA CCC1CCC(NC(=O)Nc2cccc(OC)c2)CC1 6726447 LDFVUXKXDZFBGS-UHFFFAOYSA-N 276.380 3.786 0 50 CHAA Cc1ccc2nc(CN(C)[C@H](C)c3ccco3)[nH]c2c1C 67559958 VMYGSJDNNLWONK-CYBMUJFWSA-N 283.375 3.966 0 50 CHAA COc1cccc(CNC(=O)c2ccc3sccc3c2)c1 471097515 FEUXHTNOOCOWNC-UHFFFAOYSA-N 297.379 3.840 0 50 CHAA Nc1cc(NC(=O)c2ccccc2)c(Cl)cc1Cl 34925108 MHJJKIINOJNNOX-UHFFFAOYSA-N 281.142 3.828 0 50 CHAA c1cncc(CN[C@H]2CC3(CCC3)Oc3ccccc32)c1 176636759 VHIMWFDRLBRGBF-INIZCTEOSA-N 280.371 3.618 0 50 CHAA CC(C)C[C@H](NC(=O)CCC(F)(F)F)c1cccnc1 223369952 YCVSODQMVOGGAA-LBPRGKRZSA-N 288.313 3.628 0 50 CHAA Cc1ocnc1C(=O)NCC1(c2ccccc2)CCCCC1 516765172 OEYABAQBFSBETD-UHFFFAOYSA-N 298.386 3.615 0 50 CHAA CCN(Cc1csc(C(C)=O)c1)[C@H]1CCOC(C)(C)C1 97515044 NXZCLCXQRIWUQT-AWEZNQCLSA-N 295.448 3.730 0 50 CHAA C[C@@H]1CCCN1Cc1ccc(-c2cncnc2)cc1Cl 96162997 SSMBKNPDYJDIGG-GFCCVEGCSA-N 287.794 3.781 0 50 CHAA Cc1n[nH]c(C)c1-c1cccc2c3c([nH]c12)CCSC3 871885774 PPEBJVVXSBYGCH-UHFFFAOYSA-N 283.400 3.964 0 50 CHAA Cc1cc(C(=O)Nc2ccc3c(ccn3C)c2)cs1 1875361787 BNHYURRMVJQNAV-UHFFFAOYSA-N 270.357 3.801 0 50 CHAA COc1cccc(C)c1C(=O)N1CC[C@H]1c1cccs1 952976234 MUMCNEOVSFQDDP-LBPRGKRZSA-N 287.384 3.652 0 50 CHAA FC(F)Oc1cc(Cl)cc(Br)c1 74937873 IVRGKKXJURVLGX-UHFFFAOYSA-N 257.461 3.704 0 50 CHAA in-vitro C(=C/c1ccccc1)\CN(c1noc(C2CC2)n1)C1CC1 1529151154 GMQOHHUUYBWJEB-QPJJXVBHSA-N 281.359 3.629 0 50 CHAA Cc1ccc(F)cc1-c1nccn1[C@@H]1CCC[C@H](CN)C1 1857738644 RASWSTPJPVIROZ-DZGCQCFKSA-N 287.382 3.688 0 50 CHAA CC[C@@H](C)c1ccccc1NC(=O)c1cccnc1 342187 MYTHGUDXCUXDDA-GFCCVEGCSA-N 254.333 3.847 0 50 CHAA Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)o1 60915 SDNDEHQOQBSADR-UHFFFAOYSA-N 259.305 3.628 0 50 CHAA CC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 143366 ADXJDQSXUOEYGA-UHFFFAOYSA-N 270.357 3.698 0 50 CHAA CC(C)C(=O)NN1c2ccccc2CCc2ccccc21 285637 WCNIBGQVBLNZQC-UHFFFAOYSA-N 280.371 3.611 0 50 CHAA biogenic CS(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 610677 GZIRUZRHOISJLG-UHFFFAOYSA-N 297.763 3.504 0 50 CHAA in-vitro CCCCNC(=O)Nc1cccc(C(F)(F)F)c1 1686123 IGLSTRKWAFZALR-UHFFFAOYSA-N 260.259 3.627 0 50 CHAA CCC(=O)c1ccc(OCCCN2CCC(C)CC2)cc1 4870104 AFLNEOSXJRFKJB-UHFFFAOYSA-N 289.419 3.780 0 50 CHAA COc1cc(CNc2ccc(F)c(Cl)c2)ccc1O 4989481 YFYHESHFYFKDAK-UHFFFAOYSA-N 281.714 3.805 0 50 CHAA CCCCCSc1nnc2c(n1)[nH]c1ccccc12 6244256 QUWMDEVTNMYBRF-UHFFFAOYSA-N 272.377 3.788 0 50 CHAA c1ccc2c(c1)CSc1sccc1[C@H]2n1cncn1 6344974 BSORVCRTWGIAMC-ZDUSSCGKSA-N 285.397 3.583 0 50 CHAA COc1cccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)c1 6741408 PYVDEAGZKWFFOK-CQSZACIVSA-N 283.371 3.803 0 50 CHAA O=C(Cn1ccc2ccc(Cl)cc21)N1CCCCCC1 32074806 QCCNJFBHSGSQCW-UHFFFAOYSA-N 290.794 3.697 0 50 CHAA c1ccc(Cc2n[nH]c(CSc3ccccc3)n2)cc1 65527829 CTCHXTUBGLSPQC-UHFFFAOYSA-N 281.384 3.688 0 50 CHAA CC(C)(C)c1ccccc1I 70569869 MMFGMLZMUNVLHD-UHFFFAOYSA-N 260.118 3.589 0 50 CHAA COc1cc(Cl)ccc1-c1cccc(CC(=O)O)c1 74938317 HORGADCZMYSWFB-UHFFFAOYSA-N 276.719 3.643 0 50 CHAA in-vitro c1ccc2c(-c3nccn3CC[C@@H]3CCOC3)ccnc2c1 77285062 GBGXQUFHBJMAPS-CQSZACIVSA-N 293.370 3.525 0 50 CHAA CO[C@H]1CCCN(Cc2cc3ccccc3s2)C1 91772371 RIOOUPNZWBPADQ-ZDUSSCGKSA-N 261.390 3.512 0 50 CHAA CC(C)CC[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 221031969 QLTYCOLKLOGRSB-CHWSQXEVSA-N 299.411 3.523 0 50 CHAA CCCN1C[C@H](C)[C@@](OC(C)=O)(c2ccccc2)C[C@H]1C 245377385 KOICPRXXJBUEBL-HDMKZQKVSA-N 289.419 3.585 0 50 CHAA C=Cn1cc(CN[C@@H](C)c2cc3cccc(F)c3o2)cn1 408514792 XSDGPQYAUVTCBM-NSHDSACASA-N 285.322 3.720 0 50 CHAA Cc1ccc2ccnc(N3CCCO[C@@H](C(C)C)C3)c2c1 576985325 WEXLFTYRZJQTAL-QGZVFWFLSA-N 284.403 3.795 0 50 CHAA CC[C@H](c1cccc(OC)c1)N(C)Cc1cccn1C 585084700 VKNGCMNYLIMRHY-QGZVFWFLSA-N 272.392 3.617 0 50 CHAA Fc1cc(C2CC2)ccc1CN[C@H]1CCCn2nccc21 658018491 REESIRYZOVXVRP-INIZCTEOSA-N 285.366 3.524 0 50 CHAA O=C(O)c1c(-c2ccc(Cl)s2)noc1C1CC1 675057447 GOMDQENJSICPOE-UHFFFAOYSA-N 269.709 3.632 0 50 CHAA C[C@H](CCNCc1ccc2nc(O)[nH]c2c1)c1ccccc1 683708906 ZLSKSKXOGPTLCD-CYBMUJFWSA-N 295.386 3.552 0 50 CHAA CN(Cc1nc2ccc(F)cc2[nH]1)Cc1ccc(Cl)o1 952988473 PYDKVDUZMOGSMF-UHFFFAOYSA-N 293.729 3.580 0 50 CHAA CCC[C@@H](NC(=O)CCc1ncccc1C)c1ccccc1 1875265529 ZVGCEECPJOSVRE-GOSISDBHSA-N 296.414 3.980 0 50 CHAA C[C@@H](Nc1cc(NCc2ccccc2)ccn1)[C@@H]1CCOC1 1875310857 FFRZVTFTUTVXKD-GDBMZVCRSA-N 297.402 3.531 0 50 CHAA Fc1cccnc1-c1cccc(OCc2cccnc2)c1 2325855569 GOEIJHDSGYEJLP-UHFFFAOYSA-N 280.302 3.862 0 50 CHAA O=C(O)c1cc(-c2ccc(F)cc2)nc2ccccc12 127966 OSSAIQFBELCOGQ-UHFFFAOYSA-N 267.259 3.739 0 50 CHAA Cc1ccc(NC(=O)c2c(N)sc3c2CCC3)c(C)c1 130354 BXZIRESGYSDWFH-UHFFFAOYSA-N 286.400 3.688 0 50 CHAA Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1 227253 IBNVFHOFSRSVAS-UHFFFAOYSA-N 276.339 3.516 0 50 CHAA COc1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1 317191 MDVMAZVVTHYFLB-UHFFFAOYSA-N 299.370 3.836 0 50 CHAA CCOc1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1 364804 XGSFZRUXMPXRHR-UHFFFAOYSA-N 291.734 3.697 0 50 CHAA C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)c1ccccc1 476713 ZXGNEZFCKCQOLF-JKSUJKDBSA-N 281.399 3.928 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2cc(C)ccc2C)cc1 514770 FVBADGBPFWMTEL-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA O=C(O)c1cc(-c2cccc(O)c2)nc2ccc(Cl)cc12 2521442 ZNQXAJKEJJLIIX-UHFFFAOYSA-N 299.713 3.959 0 50 CHAA O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H]1c1ccccc1 2751695 DUBRZIVUORENJU-IAGOWNOFSA-N 299.801 3.802 0 50 CHAA C[C@@H](NC(=O)c1ccnc(C(C)(C)C)c1)c1ccccc1 2857059 IUPRYKYWURXOOT-CYBMUJFWSA-N 282.387 3.870 0 50 CHAA CSc1cccc(NC(=O)c2cccc(F)c2)c1 3548796 UJFJSTZUXITJPI-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA C[C@@H](C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2 3875311 MUXFZBHBYYYLTH-SNVBAGLBSA-N 298.363 3.765 0 50 CHAA world C[C@H]1CCCC[C@H]1NCCc1c[nH]c2ccccc12 4997020 VSGLJOVBAUZFSY-XJKSGUPXSA-N 256.393 3.879 0 50 CHAA COc1cc(C=O)ccc1OC/C=C/c1ccccc1 6289301 JYXQHLPIQXZKGE-VMPITWQZSA-N 268.312 3.600 0 50 CHAA Nc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCO2 6658086 ICUFTYWJOLWCGY-UHFFFAOYSA-N 297.232 3.809 0 50 CHAA CCOc1ccccc1-c1nc(-c2ccc(OC)cc2)no1 6730447 PNZQCSXOLXKMEF-UHFFFAOYSA-N 296.326 3.811 0 50 CHAA COc1cccc(NC(=O)NCCC2=CCCCC2)c1 6741597 BRGBTVDCZXMMDN-UHFFFAOYSA-N 274.364 3.707 0 50 CHAA CC(C)(C)c1ccc(CCC(=O)NCc2ccncc2)cc1 10335293 BZBJKTZWQLRVEA-UHFFFAOYSA-N 296.414 3.628 0 50 CHAA CC1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1 12395687 ODTOLAGVQAXYAV-UHFFFAOYSA-N 274.389 3.810 0 50 CHAA C[C@@]12CC3CC(C(=O)N4CCCCC4)(C1)C[C@](C)(C3)C2 12414273 CQJQZZVKELIUGA-JGAFYBCUSA-N 275.436 3.996 0 50 CHAA Clc1cccc(OCCCCCCN2CCOCC2)c1 23115491 JOKZBFHWXMPALV-UHFFFAOYSA-N 297.826 3.611 0 50 CHAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(C)c2)no1 43143676 QEBJTNHATNJGTK-INIZCTEOSA-N 299.374 3.969 0 50 CHAA Cc1cc(C)c(CN(C)[C@@H](C)c2ccco2)c(C)c1CO 55227284 FVWJLBHNHTURRQ-HNNXBMFYSA-N 287.403 3.890 0 50 CHAA Cc1cn(Cc2nc(-c3ccccc3C)oc2C)c(C)n1 67788545 BRHXMARCDBBMMT-UHFFFAOYSA-N 281.359 3.820 0 50 CHAA Cc1c(F)ccc(Br)c1C(F)(F)F 145017342 QAVXIBXZQXUVQY-UHFFFAOYSA-N 257.024 3.915 0 50 CHAA CC1CCN(c2cccc(NCc3ccccn3)c2)CC1 151502249 WAPZMIOOGXIQFU-UHFFFAOYSA-N 281.403 3.930 0 50 CHAA Cc1cc(Cl)cc(C)c1NC(=O)N1C[C@H]2CC[C@H]1C2 151590040 MNISGKBTCQIDGV-AAEUAGOBSA-N 278.783 3.973 0 50 CHAA Cn1ccc2ccn(Cc3ccc(C(C)(C)C)cc3)c(=O)c21 170625022 FANWJBUMYHCYKE-UHFFFAOYSA-N 294.398 3.686 0 50 CHAA CCc1ccccc1NC(=O)c1oc(CC(C)C)nc1C 241784871 RXJOPGWDJPHHDM-UHFFFAOYSA-N 286.375 3.996 0 50 CHAA CC[C@@H](NC(=O)c1c(C)coc1C)c1nc(C)cs1 283283201 BQUUREHCKPFBEK-LLVKDONJSA-N 278.377 3.542 0 50 CHAA CCc1cc(N2C[C@H](c3ccc(C)cc3)C[C@H]2C)ncn1 683758245 FFWNHJOGNQFUAT-GDBMZVCRSA-N 281.403 3.730 0 50 CHAA CCc1nc(C)cc(-c2ccc3sc(C)nc3c2)n1 1243939683 YZBNOCAJEBNOLB-UHFFFAOYSA-N 269.373 3.933 0 50 CHAA COc1nc2ccccc2cc1-c1ccc2c(c1)CCO2 1875244858 XLEMILVPOILMSM-UHFFFAOYSA-N 277.323 3.845 0 50 CHAA C[C@@H]([C@@H](C(=O)O)c1cccc(Cl)c1)C(F)(F)F 1875379537 VLXPUITZHHYUAO-IMTBSYHQSA-N 266.646 3.707 0 50 CHAA Cc1ccc(CSc2nc3cncnc3s2)cc1F 2325855095 HPBAWQGOCLCQHY-UHFFFAOYSA-N 291.376 3.826 0 50 CHAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N1CCCCC1 41078 ZJWDOFFPWVGJRL-KOLCDFICSA-N 276.207 3.590 0 50 CHAA Cc1occc1-c1nc(-c2ccc(Cl)cc2)no1 199763 JDHJOFHZNYBJNI-UHFFFAOYSA-N 260.680 3.958 0 50 CHAA Cc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1 383234 OSBZXODXAOPIBA-UHFFFAOYSA-N 267.328 3.597 0 50 CHAA Cc1cccc(NC(=O)Nc2ccccc2Cl)n1 398349 WQCMVEZUQFJIFU-UHFFFAOYSA-N 261.712 3.687 0 50 CHAA Cc1ccc(NCc2cccnc2)c(Br)c1 438624 XMFBPLLJCLVALS-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA Cc1ccn(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)n1 586824 CAILQDWMFWLGGS-SECBINFHSA-N 299.157 3.606 0 50 CHAA Fc1ccc(-n2c(S)nnc2-c2ccccc2F)cc1 616401 PREPTLXDTDDVPC-UHFFFAOYSA-N 289.310 3.501 0 50 CHAA C[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 617801 SXTRFJRVKOWQPO-CYBMUJFWSA-N 297.354 3.590 0 50 CHAA O=C(c1cccc(C(F)(F)F)c1)N1CCCCCC1 1053628 BBGOQYLGHWDYOU-UHFFFAOYSA-N 271.282 3.722 0 50 CHAA Cc1ccc(OCCCCN2CCCCC2)cc1C 2494090 ODLFCZWROJFJFA-UHFFFAOYSA-N 261.409 3.948 0 50 CHAA O=Cc1cn(Cc2ccccc2F)nc1-c1ccccc1 2557871 LJPRUYPJWNVVQQ-UHFFFAOYSA-N 280.302 3.550 0 50 CHAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1 3480904 QDHPFWBZIVCKEP-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA O=C(/C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2 3897478 KTWNPQKICCFJAI-VOTSOKGWSA-N 281.399 3.785 0 50 CHAA O[C@]12CCCC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)NCC2 4031349 SSBAEOONJVCWQK-KKUMJFAQSA-N 299.336 3.661 0 50 CHAA CCCCn1c(-c2csc(C)c2)n[nH]c1=S 5898020 LHFUWGQRVTZXAV-UHFFFAOYSA-N 253.396 3.778 0 50 CHAA COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21 6726962 OHRUNBCTQBERAT-UHFFFAOYSA-N 296.370 3.988 0 50 CHAA c1cncc(-c2noc(Cc3cccc4ccccc34)n2)c1 6730052 YGKVRVNZRHQZOO-UHFFFAOYSA-N 287.322 3.876 0 50 CHAA Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccccc1 8682374 CYYMTAMKAQPVIJ-UHFFFAOYSA-N 293.395 3.968 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)cc2C)cc1C 9140028 MXCSDXUVIYZFJU-UHFFFAOYSA-N 269.344 3.873 0 50 CHAA CC(C)c1nc(-c2ccc(Br)cc2)no1 12471935 GCWZNWCXTVAODV-UHFFFAOYSA-N 267.126 3.623 0 50 CHAA in-vitro CCOC(=O)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1 36458342 RDVXHQVMOBSSDY-UHFFFAOYSA-N 289.331 3.601 0 50 CHAA Cc1ccc([C@@H](C)CCCS(=O)(=O)C(C)C)cc1 45070916 QWYFUNADODRLMT-AWEZNQCLSA-N 268.422 3.702 0 50 CHAA COc1cccc([C@H]2CC(O)=Nc3c2cnn3C(C)(C)C)c1 49547285 CORXCZDEBPTCQZ-CYBMUJFWSA-N 299.374 3.770 0 50 CHAA Cc1n[nH]c(C)c1CCCN[C@H](C)CCc1ccccc1 67713528 YIPRDMMUCLLUOT-CQSZACIVSA-N 285.435 3.570 0 50 CHAA CCc1cc(-c2ccc3c(c2)OCCO3)ccc1NC(C)=O 67724042 IQGZVSBTZSJPAY-UHFFFAOYSA-N 297.354 3.646 0 50 CHAA CC1(C)C[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1F 97604240 RYJZYDPYIUKMIU-JTQLQIEISA-N 289.272 3.507 0 50 CHAA CC[C@H](C)[C@H](C)NC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 242273649 YERZNMWMTIBPCC-MUIZQBCCSA-N 278.440 3.545 0 50 CHAA Cc1ccc(SCCCN(C)C[C@@H]2CCCOC2)cc1 244659668 HGVAYXOUYFFBBI-INIZCTEOSA-N 293.476 3.836 0 50 CHAA O=[S@](c1ccccc1)[C@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2 247329429 OITBQIGRFXNGRO-BBEMTBKPSA-N 284.424 3.929 0 50 CHAA Cc1noc(C)c1Cc1nc(C2C[C@H](C)C[C@@H](C)C2)no1 273981305 KYOIBCUBVKNMBB-NXEZZACHSA-N 289.379 3.805 0 50 CHAA CCn1c(S[C@@H]2CC[C@@H](C)C2)nnc1-c1cccnc1 292643732 LTCNFPOJJGRQQS-DGCLKSJQSA-N 288.420 3.641 0 50 CHAA CC(C)(C(=O)Nc1nc(-c2ccccc2)co1)C(F)(F)F 1262797503 PWDTUCLQFHUYOL-UHFFFAOYSA-N 298.264 3.869 0 50 CHAA CN(Cc1cccc(O)c1)C(=O)c1ccccc1C1(C)CC1 1445638971 ZBONFVZRSILJNH-UHFFFAOYSA-N 295.382 3.716 0 50 CHAA CCc1c(C)noc1NC(=O)C[C@H]1CCc2ccccc21 1506419863 LAXKNJZUYUIQFO-CYBMUJFWSA-N 284.359 3.604 0 50 CHAA Cc1nn(C(F)F)cc1-c1cc(Cl)c(O)cc1F 1772815147 KBUFSHHEECSCDJ-UHFFFAOYSA-N 276.645 3.752 0 50 CHAA CCOP(=O)(Cc1nc(C(C)(C)C)co1)OCC 1776004360 PQQZFKYQHCCHPA-UHFFFAOYSA-N 275.285 3.738 0 50 CHAA O=C(O)Cc1cccc(-c2cccc(F)c2OC(F)F)c1 1857716589 BRAYDONQSGGXRZ-UHFFFAOYSA-N 296.244 3.721 0 50 CHAA Cc1ccc(Cl)c(-c2nccn2C2CC2)c1F 1875246459 IEMKJPOBBXSCQM-UHFFFAOYSA-N 250.704 3.986 0 50 CHAA CC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 30655 LFICPPLTPGLFJP-UHFFFAOYSA-N 287.746 3.724 0 50 CHAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnccn1 69717 HJJZYIKIZMNGTF-UHFFFAOYSA-N 291.310 3.521 0 50 CHAA O=C(Nc1ccccc1F)c1cccc(Br)c1 288617 NPEMEBYRPOEWGY-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA COc1cc(OC)cc(C(=O)Nc2cccc(C)c2C)c1 299339 XKJHUPKXOGGPKP-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA O=C(O)c1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1 323933 CIIAUVPHUMDQBA-UHFFFAOYSA-N 298.729 3.891 0 50 CHAA O=C(Nc1ccc(Cl)cc1Cl)Oc1cccnc1 396194 HNNBDFYKNBRASY-UHFFFAOYSA-N 283.114 3.999 0 50 CHAA Nc1nc(COc2ccc(Cl)cc2Cl)cs1 1476083 GFSXHILIKBSMEL-UHFFFAOYSA-N 275.160 3.611 0 50 CHAA O=Cc1ccc(C2(c3ccc(C=O)o3)CCCCC2)o1 2519616 LUPWTCFNNBPRTA-UHFFFAOYSA-N 272.300 3.748 0 50 CHAA O=Cc1cn(Cc2cccc(F)c2)nc1-c1ccccc1 2557872 SWVMEQAOLLNPIN-UHFFFAOYSA-N 280.302 3.550 0 50 CHAA O=C(CSc1ccccc1)NCCCc1ccccc1 2636169 VVFRPBLSMPMMIV-UHFFFAOYSA-N 285.412 3.528 0 50 CHAA COc1cccc(-c2ocnc2Cc2ccccc2)c1O 2356149554 IGWZEUJSZRRSHH-UHFFFAOYSA-N 281.311 3.647 0 50 CHAA O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2)on1 3907704 BSMFDHVEGPFGLI-UHFFFAOYSA-N 299.717 3.642 0 50 CHAA CCSc1nnc(NC(=O)c2cc(C)cc(C)c2)s1 4072015 APEAMYOQWYRPDA-UHFFFAOYSA-N 293.417 3.519 0 50 CHAA C[C@H](NC(=O)C1(C)CCCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 101512806 ZEDXCBOWIYGFBY-AJNGGQMLSA-N 263.425 3.898 0 50 CHAA CCc1ccc(CCC(=O)Nc2ccccc2OC)cc1 10357646 XLJIEIKLYXUJSN-UHFFFAOYSA-N 283.371 3.829 0 50 CHAA O=C(O)CCCCCc1ccc(CCCCC(=O)O)s1 4343284 BPVASHJUBZUJMW-UHFFFAOYSA-N 298.404 3.733 0 50 CHAA CC(C)c1ncc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)s1 328629123 OKXDIDVFIJAHSV-OCCSQVGLSA-N 296.480 3.807 0 50 CHAA COc1cc2c(cc1-c1nc3ccc(C)c(C)c3[nH]1)OCO2 67689150 RICKFAYYOHRNAC-UHFFFAOYSA-N 296.326 3.584 0 50 CHAA CCOCCN1CCC[C@@H](CCc2c(F)cccc2F)C1 72165663 CFFDOZTYNJDKAW-AWEZNQCLSA-N 297.389 3.646 0 50 CHAA COC[C@@H]1CCN(Cc2cc(C(C)C)c(OC)cc2C)C1 215461538 HPCRNKHXUXYSLD-OAHLLOKOSA-N 291.435 3.595 0 50 CHAA CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(Cl)nc1 72211449 LOICPKCCFXHAID-NSHDSACASA-N 282.771 3.807 0 50 CHAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cccc2ccoc12 263536278 ZJRNHVBOIGVTCK-KBMXLJTQSA-N 299.370 3.651 0 50 CHAA Cc1nccc(C2CCN(Cc3ccc(C)s3)CC2)n1 97295305 UHTZAQCBBXICLO-UHFFFAOYSA-N 287.432 3.535 0 50 CHAA CN1CCC[C@@H](CC(O)(c2ccccc2)c2ccccc2)C1 96028092 DFENTWYMBKAKAX-KRWDZBQOSA-N 295.426 3.654 0 50 CHAA Cc1c(F)cc(Br)c(F)c1Br 263623931 LXHZLADEZYKJBJ-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA c1ccc(Cn2cncc2CN2C[C@@H]3CCC[C@H](C3)C2)cc1 299761916 ZDXYKQQHZNXTJK-QZTJIDSGSA-N 295.430 3.553 0 50 CHAA Cc1cccc([C@@H](NC(=O)Cc2ccccc2C)C2CC2)n1 584895932 WUZUMCTVYHDHBT-IBGZPJMESA-N 294.398 3.508 0 50 CHAA C=CC(=O)Nc1ccc2sc3c(Cl)ncnc3c2c1 1775997961 WQPGZWGVFKIRKE-UHFFFAOYSA-N 289.747 3.622 0 50 CHAA Cc1ccccc1-c1cccc(CN[C@H](C(=O)O)C(C)C)c1 170090838 CHBNWECUQHGANT-SFHVURJKSA-N 297.398 3.861 0 50 CHAA COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2169267 LTYNBDAJUXZFHP-UHFFFAOYSA-N 272.144 3.511 0 50 CHAA in-vitro CCc1ccc(C(=O)Nc2cc(F)ccc2F)cc1 5677193 WOHCTRZWXCWVOX-UHFFFAOYSA-N 261.271 3.780 0 50 CHAA CCCc1n[nH]c(SCc2c(F)cccc2Cl)n1 5686250 SAMHEHYFHWYCAD-UHFFFAOYSA-N 285.775 3.842 0 50 CHAA CO[C@@H](C)CCn1ccnc1-c1ccc2ncccc2c1 1857688463 KUVWCULAGZGXPG-ZDUSSCGKSA-N 281.359 3.523 0 50 CHAA CCCC(CCC)C(=O)Nc1ccsc1C(=O)OC 212102680 QYUBJBFNIXBQNM-UHFFFAOYSA-N 283.393 3.690 0 50 CHAA CC(=O)c1cccc(NC(=O)CCc2cccs2)c1 4540254 TZUIAYSGBINYMN-UHFFFAOYSA-N 273.357 3.522 0 50 CHAA CC1(C)CN(C(=O)[C@@H]2CCC23CCC3)c2ccccc2O1 2325841149 GBJCGPKONZALFJ-ZDUSSCGKSA-N 285.387 3.771 0 50 CHAA O[C@@H]1CCc2cc(-c3cccc4cnccc34)ccc2C1 2325854998 CVPBOAAJZBPIOV-QGZVFWFLSA-N 275.351 3.751 0 50 CHAA Cc1ccc(NC(=O)COc2ccccc2C)cc1C 38412 UNXQDSLTMFYVRQ-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA CC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 59331 PWZMUBDKDHBBPH-UHFFFAOYSA-N 273.719 3.795 0 50 CHAA CCc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1 131703 YIWTWHWBWIVRHO-UHFFFAOYSA-N 284.384 3.707 0 50 CHAA O=C(c1ccccc1)N1CCC(Cc2ccccc2)CC1 300738 SWKYTNAJGNVOCN-UHFFFAOYSA-N 279.383 3.782 0 50 CHAA Cc1ccccc1NC(=O)c1ccc2ccccc2n1 447746 CPLBRETWVMSCPB-UHFFFAOYSA-N 262.312 3.796 0 50 CHAA O[C@H]1CCCC[C@@H]1Sc1nc2ccccc2s1 470159 IPCPHLYCAQONTG-JQWIXIFHSA-N 265.403 3.692 0 50 CHAA CCc1ccc([C@@H](C)NC(=O)c2cc(C)oc2C)cc1 474443 FRCYIIOGCNMFDL-GFCCVEGCSA-N 271.360 3.950 0 50 CHAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)O)c2c1 874958 IFBPTCBOCMBOTI-UHFFFAOYSA-N 278.311 3.612 0 50 CHAA CCc1ccc(O)c(-c2ccnn2-c2ccccc2)c1 990119 OECZGSQDDREIKV-UHFFFAOYSA-N 264.328 3.807 0 50 CHAA Cc1cc(C)nc(Nc2nc3cccc4cccc([nH]2)c43)n1 2324778 FNUCYPJJQQIGEC-UHFFFAOYSA-N 289.342 3.867 0 50 CHAA COC(=O)c1cc(-c2cccs2)nc2ccccc12 2764721 GUYNXRMVGOLOQV-UHFFFAOYSA-N 269.325 3.750 0 50 CHAA Cc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)ccc1O 2356152740 YYFODNUBUSIXDE-AWEZNQCLSA-N 282.387 3.919 0 50 CHAA O[C@H](C(Cl)=C(Cl)Cl)C(Cl)(Cl)Cl 3070140 HCCOSYMHODKUHR-UWTATZPHSA-N 278.777 3.603 0 50 CHAA Fc1ccccc1-c1n[nH]c(=S)n1CCc1ccccc1 3246535 ARNMRQBSYYUBRS-UHFFFAOYSA-N 299.374 3.989 0 50 CHAA CCCOc1ccccc1OCCCN1CCCCC1 4841001 AZSYURYCUCADFS-UHFFFAOYSA-N 277.408 3.730 0 50 CHAA COc1ccc(-c2cc(-c3ccccc3)n[nH]2)cc1 6682035 LEFIXAQPASZFND-UHFFFAOYSA-N 250.301 3.752 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)Cc2ccccc2C)cc1 6727182 FLNGUVAFSSYRPM-OAHLLOKOSA-N 297.398 3.814 0 50 CHAA COC[C@@H]1CCN(CC2(c3ccc(Cl)cc3)CCC2)C1 20599105 CXIIXHMPRROUHH-CQSZACIVSA-N 293.838 3.730 0 50 CHAA C[C@H]1NCc2c(sc3c2CCCC3)-n2cccc21 20865009 RNXJMUHDATVILC-SNVBAGLBSA-N 258.390 3.582 0 50 CHAA O=C(CCc1cccc2ccccc12)NCc1ccco1 67338863 CXORBULHSGRQGD-UHFFFAOYSA-N 279.339 3.682 0 50 CHAA O=C(NC1CCCC1)N1CCC[C@H]1c1ccc(F)cc1 31031586 FBUMPDHSMOVHCK-HNNXBMFYSA-N 276.355 3.615 0 50 CHAA Brc1cc(Br)c2c(c1)CCCN2 42238293 SNSRBNSPFBIZRO-UHFFFAOYSA-N 290.986 3.570 0 50 CHAA CC[C@@H]1[C@H](O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 239173674 OKNRTYWYWMOJGO-MKXGPGLRSA-N 281.399 3.849 0 50 CHAA C[C@H](c1cccc(-c2ncccc2C(=O)O)c1)N1CCCC1 534631890 NKPSCWAMLKITPP-CYBMUJFWSA-N 296.370 3.604 0 50 CHAA Cc1cc(Br)c(F)c(F)c1Br 263624791 UFTGYRGPSYIJLX-UHFFFAOYSA-N 285.913 3.798 0 50 CHAA C=CC(=O)N(CC)[C@H](c1ccccc1)c1ccc(F)cc1 1875375051 PBUQWCWBDHWWGT-GOSISDBHSA-N 283.346 3.950 0 50 CHAA Brc1nc(-c2ccccc2)n2ccccc12 564569 ULKZZBGVTIZXSA-UHFFFAOYSA-N 273.133 3.764 0 50 CHAA in-vitro CC(C)CCCCCc1ncncc1Br 15021324 JUDRIUUSDXZSPY-UHFFFAOYSA-N 271.202 3.998 0 50 CHAA in-vitro CC1CCC(C(=O)Nc2nc(C3CC3)cs2)CC1 150784125 KDLUVKUQESXSDN-UHFFFAOYSA-N 264.394 3.785 0 50 CHAA Cc1cc(C)c2sc(-n3nc(C)cc3C)nc2c1 1615890119 CLWLGJWLIHGUHO-UHFFFAOYSA-N 257.362 3.716 0 50 CHAA Oc1ccc(-c2cnn3ccccc23)cc1OC(F)(F)F 1772819070 PAWFFGZISFWYEQ-UHFFFAOYSA-N 294.232 3.606 0 50 CHAA CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C)c2)ccc1C 5049536 WIRIALOYAXHIEI-UHFFFAOYSA-N 296.370 3.823 0 50 CHAA CCc1ccccc1Oc1coc2cc(O)ccc2c1=O 5686817 XLUSTJQFGDFCOX-UHFFFAOYSA-N 282.295 3.853 0 50 CHAA CC1(C)CCCC(C)(C)N1C[C@H](O)COC1CCCCC1 12384483 BLNCMDHWGVNDTG-HNNXBMFYSA-N 297.483 3.740 0 50 CHAA Cc1ccc(CN[C@H](C)c2cnn(-c3ccccc3)c2C)o1 19300811 IVCSBGAMIFDKBZ-CQSZACIVSA-N 295.386 3.933 0 50 CHAA CCCC[Si](C)(c1ccccc1)c1ccccc1 169816469 KXMUOVKMXJERGL-UHFFFAOYSA-N 254.449 3.680 0 50 CHAA O=C(c1ccncc1F)N1CCCCC[C@@H]1c1ccco1 127324315 UALIFSKGWZTWEM-CQSZACIVSA-N 288.322 3.571 0 50 CHAA CC1CCC(CN2CC(Cc3ccccc3)C2)CC1 1875325769 CHSBSBHMYMXREI-UHFFFAOYSA-N 257.421 3.987 0 50 CHAA C[C@H]1C[C@@H](C)CN(CCC(=O)Nc2ccccc2Cl)C1 176525 MHSVFLHMGULLSY-BETUJISGSA-N 294.826 3.647 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Nc1ccccc1 171382 GRCWXLQUPFJSNR-UHFFFAOYSA-N 276.723 3.993 0 50 CHAA CCOC(=O)COc1ccc(-c2ccc(C)cc2)cc1 4056179 BWKWWFFMKNWSIK-UHFFFAOYSA-N 270.328 3.604 0 50 CHAA Cc1ccc(C(=O)N2C(=O)c3cccc4cccc2c34)cc1 6701229 WOANZESXDPXVKC-UHFFFAOYSA-N 287.318 3.949 0 50 CHAA CC[C@H](NC(=O)Nc1ccccc1)c1ccccc1 184804 KXRHTXNSZHOAPO-HNNXBMFYSA-N 254.333 3.959 0 50 CHAA O=Cc1cn(CCOc2ccccc2)c2ccccc12 264110 FKONHADGXDSKNF-UHFFFAOYSA-N 265.312 3.533 0 50 CHAA COc1cc(SC)ccc1C(=O)N1C[C@@H](C)C[C@H](C)C1 285621 HKTNTGVEXFUDOI-RYUDHWBXSA-N 293.432 3.535 0 50 CHAA Cc1ccc([C@H](C)NC(=O)c2ccccc2)c(C)c1 295685 DNHLRBVNDMUTCU-AWEZNQCLSA-N 253.345 3.794 0 50 CHAA CCc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1 357335 SCPLIOCPAOHIQK-UHFFFAOYSA-N 290.746 3.887 0 50 CHAA COc1ccc(C[C@H](C)Nc2cccc(F)c2)cc1 433367 WHCOKSZGDZLLSL-LBPRGKRZSA-N 259.324 3.877 0 50 CHAA BrC1(Br)C[C@@H]1c1ccccc1 1666536 RRSAMRMQHHYSGN-MRVPVSSYSA-N 275.971 3.660 0 50 CHAA O=C(O)CCCc1ccc(Oc2ccccc2)cc1 1693904 YTPRFJSWHCNPHB-UHFFFAOYSA-N 256.301 3.886 0 50 CHAA O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCC1 2872034 YUJYSURLTFIDHB-UHFFFAOYSA-N 275.245 3.973 0 50 CHAA COc1ccccc1OCCOc1ccccc1Cl 2985943 AZABPMNRTKUAQQ-UHFFFAOYSA-N 278.735 3.806 0 50 CHAA O=C(NC12CC3CC(CC(C3)C1)C2)OCc1ccccc1 4020717 LTMVVBWEECQCGH-UHFFFAOYSA-N 285.387 3.882 0 50 CHAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccnc1 4842807 HLYWIYXYUGBKIS-UHFFFAOYSA-N 297.141 3.649 0 50 CHAA CN(C)CCCOc1ccccc1OCc1ccccc1 4843196 WMRDUOVFJUGEPC-UHFFFAOYSA-N 285.387 3.596 0 50 CHAA CCOc1ccccc1NC(=O)CCc1ccc(C)cc1 6701390 CENWQYKDEZVMAN-UHFFFAOYSA-N 283.371 3.965 0 50 CHAA C[C@H](NC(=O)C1CC1)c1ccc(-c2ccccc2)cc1 6702495 DCKZJVKWAOOEDJ-ZDUSSCGKSA-N 265.356 3.941 0 50 CHAA C[C@H]1CN(CCCc2ccccc2)Cc2ccccc2O1 12004489 DXPOENDRFICJIY-INIZCTEOSA-N 281.399 3.902 0 50 CHAA COc1ccccc1CNCCc1cccc(Cl)c1 19720918 VLPJTOPGPHRBKD-UHFFFAOYSA-N 275.779 3.681 0 50 CHAA COc1ccc(-c2cccc(-c3ccn(C)n3)c2)cc1OC 20451034 ZNMUNDVVANVERS-UHFFFAOYSA-N 294.354 3.771 0 50 CHAA CC(C)c1cc(CN2CCC[C@@H]2c2nccs2)on1 20538801 GJAWEGDPRZXUDZ-CYBMUJFWSA-N 277.393 3.592 0 50 CHAA Cc1ccsc1-c1cccc(-c2ccn(C[C@H](C)O)n2)c1 20868408 HYIZOTNMMVHELI-ZDUSSCGKSA-N 298.411 3.968 0 50 CHAA COc1ccc(Cl)cc1-c1ncncc1C(C)C 67982006 RETFWPCJKZPEMS-UHFFFAOYSA-N 262.740 3.929 0 50 CHAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(F)cc1F 71283496 CFFSETCIJOOWQP-LLVKDONJSA-N 291.301 3.866 0 50 CHAA Fc1ccc(Nc2nc(Cl)ncc2Cl)cc1 86621779 XBRSOMKUVTXYSJ-UHFFFAOYSA-N 258.083 3.666 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1cccc(N2CCCC2)c1C 96140522 WNBZDDYVZMEACJ-OAHLLOKOSA-N 299.418 3.778 0 50 CHAA CCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 116248157 JCTORKRZDANGCM-UHFFFAOYSA-N 297.354 3.980 0 50 CHAA CC[C@@H](NC[C@H](O)c1ccccc1F)c1ccccc1F 180189198 IQYOOCSWIKIKGJ-SJORKVTESA-N 291.341 3.739 0 50 CHAA CN1CC[C@H]2CN(Cc3ccc(-c4ccccc4)s3)C[C@H]21 215865420 PNHQPSMIEYQPIR-DOTOQJQBSA-N 298.455 3.551 0 50 CHAA Cc1cc(CN2CCC3(C=Cc4ccccc43)CC2)on1 216217206 RTTUBJJZPQWHDH-UHFFFAOYSA-N 280.371 3.544 0 50 CHAA Cc1nc(C)c([C@H](C)NC(=O)N[C@@H]2CCC[C@@H](C)C2)s1 229579401 NCDDVHJAMPYCQG-SUZMYJTESA-N 295.452 3.699 0 50 CHAA CC(C)c1[nH]ccc1C(=O)N[C@@H]1CCCc2occc21 284982636 AEHGCCNKRHVPKJ-CYBMUJFWSA-N 272.348 3.539 0 50 CHAA C[C@H](NCc1ccccc1)[C@@H]1C[C@H]1c1ccccc1 408525959 YOXSHHMJIQIVKX-WBAXXEDZSA-N 251.373 3.968 0 50 CHAA c1ccc(N2CCCCC2)c(NC2CC(c3ncc[nH]3)C2)c1 1875292241 AZJVAZILDOSVDZ-UHFFFAOYSA-N 296.418 3.758 0 50 CHAA O=C(c1cccn1C1CC1)N1CC[C@@H](c2cccs2)C1 1875315916 MRHSQBHTDDDEOX-GFCCVEGCSA-N 286.400 3.514 0 50 CHAA Cc1ncsc1-c1noc(-c2cccc3ccncc23)n1 2325854804 VTNGJHVOPYEUSK-UHFFFAOYSA-N 294.339 3.717 0 50 CHAA Cc1ccnc([C@H](Nc2nc(C)c(C)c(C)n2)C2CC2)c1 2356143606 PHFNDZPFDWHFHU-MRXNPFEDSA-N 282.391 3.668 0 50 CHAA O=C(NC1CCCC1)C1c2ccccc2Oc2ccccc21 30240 HKVRLDHZKYJDFA-UHFFFAOYSA-N 293.366 3.983 0 50 CHAA CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 57215 WPWLFFMSSOAORQ-UHFFFAOYSA-N 288.528 3.509 0 50 CHAA in-vitro c1coc(CNc2c3c(nc4ccccc24)CCC3)c1 122793 IVFZEZZTZUDYCQ-UHFFFAOYSA-N 264.328 3.929 0 50 CHAA CCc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 139416 GLDHHLLSOPXVKR-UHFFFAOYSA-N 269.344 3.575 0 50 CHAA Cc1c(N)c(C(C)(C)C)cc(C(C)(C)C)c1NC=O 332317 ILQMDNWZCNTVMO-UHFFFAOYSA-N 262.397 3.741 0 50 CHAA Cc1ccc(NC(=O)NC(=O)Nc2ccccc2)c(C)c1 401768 JVUFKFZPHXJJIR-UHFFFAOYSA-N 283.331 3.657 0 50 CHAA COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 408056 SLUPKVWWWSXJBW-UHFFFAOYSA-N 261.708 3.601 0 50 CHAA O=C(Cc1cccs1)Nc1ccc(F)c(Cl)c1 456098 DAHVDAYFAMRRJM-UHFFFAOYSA-N 269.728 3.722 0 50 CHAA Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C 462086 FOVLZLIQXZYZJE-UHFFFAOYSA-N 283.415 3.858 0 50 CHAA Cc1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)n1 474612 ZRGFCQPZBHDATP-CMDGGOBGSA-N 290.725 3.834 0 50 CHAA Oc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1 618653 RGZTUYJBAXTHDA-UHFFFAOYSA-N 278.764 3.855 0 50 CHAA CC[C@@H](C)NCCCOc1cccc(Br)c1 2825525 KXVDTKBRUMRXIV-LLVKDONJSA-N 286.213 3.606 0 50 CHAA O=C(O)c1ccc(NCc2ccc(Cl)cc2)cc1 4636459 QIANQKPXNXBLNW-UHFFFAOYSA-N 261.708 3.650 0 50 CHAA CC(C)(C)CC(C)(C)NC(=O)Cc1cccs1 4814277 OPOVZFQVYQXPCV-UHFFFAOYSA-N 253.411 3.622 0 50 CHAA Cc1c(Cl)cccc1NC(=O)N[C@@H](C)c1ccncc1 6715672 KMBASSIVSZBREE-NSHDSACASA-N 289.766 3.926 0 50 CHAA CCCCOC[C@H]1C[C@@H](c2ccccc2)C(=O)CS1 22033169 ZIWUSMXEYBSINY-CABCVRRESA-N 278.417 3.662 0 50 CHAA C[C@@H](c1ccc(-c2csc(C(=O)O)c2)cc1)N(C)C 32598253 PUTNVAXAGJDPPM-JTQLQIEISA-N 275.373 3.736 0 50 CHAA Cc1cc2nccc(-c3cccc4ccccc34)n2n1 72117493 NAAUDPUTAFYAFF-UHFFFAOYSA-N 259.312 3.858 0 50 CHAA O[C@]12CCCC[C@H]1CN(Cc1ccc(Cl)c(F)c1)CC2 97742888 JVACXMVHWYMFKQ-BBRMVZONSA-N 297.801 3.606 0 50 CHAA O=c1c2ccsc2ccn1Cc1cccc2cccnc12 166435650 NLJHCFOEUWIAMH-UHFFFAOYSA-N 292.363 3.660 0 50 CHAA CCc1onc(C)c1NC(=O)Cc1c(C)cc(C)cc1C 180494211 BMGGYDXCZMOHHZ-UHFFFAOYSA-N 286.375 3.652 0 50 CHAA CSCc1ccc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)o1 220541327 PXPMMFUZVIYKAF-OLZOCXBDSA-N 291.416 3.571 0 50 CHAA C[C@H]1CN(Cc2ccccn2)CC[C@H]1Nc1ccc(F)cc1 245607437 ISLLPFFAZGQQSP-KBXCAEBGSA-N 299.393 3.543 0 50 CHAA Fc1nc(OC2CCCCC2)ccc1Br 261493730 IDRDOTPGONXDKQ-UHFFFAOYSA-N 274.133 3.695 0 50 CHAA C[C@@H]1C[C@H]1[C@H](Nc1cc(Cl)nc(N)n1)c1ccccc1 301270846 HNMGTPLWHKRSSX-GLXFQSAKSA-N 288.782 3.521 0 50 CHAA Cc1ccoc1C(=O)N[C@@H](CC(C)C)c1cccnc1 534642145 PCMPYZRJLBMDRV-AWEZNQCLSA-N 272.348 3.500 0 50 CHAA CC[C@@H](N[C@@H]1CCCOC1)c1sccc1Cl 883187818 XDXBBPKJLPXBLB-MWLCHTKSSA-N 259.802 3.621 0 50 CHAA C=CC(=O)N1C[C@H](C)C[C@H]1c1ccc(C(F)(F)F)cc1 888102296 URCUSZOHEZLEOT-MFKMUULPSA-N 283.293 3.801 0 50 CHAA C=CC(=O)N1CCCC[C@H]1c1ccccc1C(F)(F)F 2325884342 TVQSUTOXDOSRKM-ZDUSSCGKSA-N 283.293 3.945 0 50 CHAA COc1ccc(N2C(=O)CS[C@@H]2c2ccc(C)cc2)cc1 179995 BUKAIDBJMOWTSH-QGZVFWFLSA-N 299.395 3.782 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 293239 WLFFAEBDQNWOJY-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA COc1ccc(OC)c(NC(=O)N(C)C2CCCCC2)c1 395421 AWRMOHKJIBQPAF-UHFFFAOYSA-N 292.379 3.500 0 50 CHAA Cc1ccc(NC(=O)c2ccoc2C)c(Br)c1 460568 SYFHGKBLBOTAHL-UHFFFAOYSA-N 294.148 3.911 0 50 CHAA Cc1cc(OCc2ccc(C=O)o2)ccc1Cl 1009223 YFCVKBSWUILOON-UHFFFAOYSA-N 250.681 3.633 0 50 CHAA CC[C@@H](C)c1ccccc1OCCCCNCCCOC 3002087 LZOZNMDBQXWNEN-MRXNPFEDSA-N 293.451 3.985 0 50 CHAA Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)nc1 3879098 QBWPAMLNPUEMQM-UHFFFAOYSA-N 270.376 3.545 0 50 CHAA Cc1cc(OCCN2CCCCC2)cc(C)c1Cl 4990048 QGSLCZPEHCGUEW-UHFFFAOYSA-N 267.800 3.822 0 50 CHAA COc1ccc(NC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101977805 WWVGSAHKMLYXBR-WFGGJUAMSA-N 288.391 3.641 0 50 CHAA CCc1c(-c2ccccc2)ncn1Cc1c(C)noc1C 65394997 IFIPGLAUWKLAAM-UHFFFAOYSA-N 281.359 3.766 0 50 CHAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC1 67868543 QYKNYGFGNHALOR-UHFFFAOYSA-N 276.767 3.899 0 50 CHAA CCCC[C@H]1CCCN1Cc1ccccc1C(=O)O 67920330 IHZZRISGPWRSPO-AWEZNQCLSA-N 261.365 3.539 0 50 CHAA Brc1cnc2ccccc2c1Br 331128 LLLPNGRKHYDSQJ-UHFFFAOYSA-N 286.954 3.760 0 50 CHAA Cc1ccccc1[C@H](CC(C)C)NC(=O)Nc1cccnn1 152053358 RGTKLKBNELJCRP-HNNXBMFYSA-N 298.390 3.694 0 50 CHAA CNCc1nc(C)c(Cc2ccc(Cl)cc2F)s1 416403486 SEGFAHAHMLFMAU-UHFFFAOYSA-N 284.787 3.554 0 50 CHAA CC[C@H]1CN(c2ccc3ccccc3n2)CCN1C(C)C 77287691 KGDOGJRMQOZHDQ-INIZCTEOSA-N 283.419 3.544 0 50 CHAA Cc1ccccc1[C@](O)(c1ccccc1)C(C)(C)N(C)C 96027443 VXUNRZVIYQMYOU-LJQANCHMSA-N 283.415 3.571 0 50 CHAA O=C(C[C@H](c1ccsc1)n1cccc1)Nc1ccccn1 263588794 YJCBAIKQYULPEB-CQSZACIVSA-N 297.383 3.563 0 50 CHAA CC[C@H](NC(=O)c1nc(C(C)C)cs1)c1nccs1 534584489 YXPFEFVMHSJJOT-VIFPVBQESA-N 295.433 3.604 0 50 CHAA Nc1c(OC(F)(F)F)ccc(Cl)c1Br 263622914 BZXDJRKUDBTIIU-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA CC[C@@](C)(NCC[C@@H]1CCCCO1)c1nc(C)cs1 170076834 QQIAVNYMQSXZIM-DZGCQCFKSA-N 282.453 3.626 0 50 CHAA CC(C)CCNc1ccc(Cl)c(C[S@@](C)=O)c1 190807999 CEMKKHPORNLVAO-QGZVFWFLSA-N 273.829 3.677 0 50 CHAA O=C(O)c1ccc(F)c(F)c1CSc1ccccc1 1592055993 YLPPWUHTBLHWOM-UHFFFAOYSA-N 280.295 3.955 0 50 CHAA Cc1cc(O)c(Cl)cc1-c1cc(C)c2nccn2c1 1772805029 GSIBLKPDZRSXOQ-UHFFFAOYSA-N 272.735 3.977 0 50 CHAA C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccncc1 12383949 IXONXQONFJECES-PGBRGIIUSA-N 298.430 3.865 0 50 CHAA CCC(CC)C(=O)Nc1nc(C(C)(C)C)cs1 13330677 HKXLBPFJCVVXQT-UHFFFAOYSA-N 254.399 3.815 0 50 CHAA C[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1 14235150 JFOPRNKZPFPHGR-JTQLQIEISA-N 277.726 3.970 0 50 CHAA CC(C)(C)[C@H]1CCc2[nH]c3ccccc3c(=O)c2C1 18121997 PGCNUHPZARTKBM-NSHDSACASA-N 255.361 3.679 0 50 CHAA O=C(/C=C/c1ccccc1)NC/C=C\c1ccccc1 4532635 MCQDJXMRZFVXCG-ZFVREGAWSA-N 263.340 3.529 0 50 CHAA CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 1677217 OHCSZUQRNNNMRG-UHFFFAOYSA-N 298.940 3.526 0 50 CHAA in-vitro CCCC1(O)CCN(c2nc3ccccc3cc2C)CC1 585083306 PIFXAYWNRNKQLS-UHFFFAOYSA-N 284.403 3.675 0 50 CHAA Cc1cc(CNc2ccn(Cc3ccncc3)n2)c(C)s1 1657534822 IYRODYHSBWQZFF-UHFFFAOYSA-N 298.415 3.617 0 50 CHAA CC[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1F 6725640 HVIITTMNRODWCG-LLVKDONJSA-N 268.307 3.761 0 50 CHAA Cc1c(Cl)cccc1NC(=S)NCc1cccnc1 79518 HKYTXMQXUSVNGM-UHFFFAOYSA-N 291.807 3.530 0 50 CHAA CC(C)Oc1ccc(NC(=O)c2cccs2)cc1 144392 BVNAJNPFYYJPRB-UHFFFAOYSA-N 261.346 3.788 0 50 CHAA O=C(Nc1nnc(-c2ccccc2)s1)c1cccs1 179116 ACANPHQMNZSILM-UHFFFAOYSA-N 287.369 3.519 0 50 CHAA C[C@]12CCc3c(ccc4cc(O)ccc34)[C@H]1CCC2=O 393153 PDRGHUMCVRDZLQ-AEFFLSMTSA-N 266.340 3.944 0 50 CHAA biogenic CC(C)(C)[C@@]1(O)c2ccccc2C(=O)N1c1ccccc1 396958 OYKCGSHHYMLTQC-SFHVURJKSA-N 281.355 3.538 0 50 CHAA Cc1cc(C)c(Br)cc1Br 402265 SOYPUUFPUFRXRI-UHFFFAOYSA-N 263.960 3.828 0 50 CHAA in-vitro C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(C)(C)C 407527 YTXPIKYLYJHEFI-VIFPVBQESA-N 254.761 3.896 0 50 CHAA COc1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1 2173091 LOXANURDOKDJKM-UHFFFAOYSA-N 284.315 3.542 0 50 CHAA Cc1n[nH]c(C)c1CCCOc1ccccc1Cl 2494152 UWFOWUWGOVNWPB-UHFFFAOYSA-N 264.756 3.692 0 50 CHAA CC(=O)c1c(-c2ccccc2)c[nH]c1-c1ccc[nH]1 2519609 WRDJRUSFBXHHPA-UHFFFAOYSA-N 250.301 3.879 0 50 CHAA COc1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1 2740197 JZCUPFSNKJXNTC-UHFFFAOYSA-N 291.297 3.545 0 50 CHAA O=c1[nH]c(SC/C=C/c2ccccc2)nc2ccccc12 5127723 DWZKLKNERJTVIU-RMKNXTFCSA-N 294.379 3.729 0 50 CHAA CC[C@H](C)c1ccc([C@@H](CC)NC(=O)[C@@H]2CCCO2)cc1 6698294 JLUUSXYQFJQHRS-XKQJLSEDSA-N 289.419 3.946 0 50 CHAA CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1 13731818 IRJNNZSKGXPISD-UHFFFAOYSA-N 291.192 3.649 0 50 CHAA CCOc1cccc(NC(=O)Nc2ccc(F)cc2)c1 16576599 TVFJHGFDTWKZLP-UHFFFAOYSA-N 274.295 3.868 0 50 CHAA O=C(c1ccc(Br)s1)N1CCCCCC1 16580816 QOKKTCHDUMIVIB-UHFFFAOYSA-N 288.210 3.527 0 50 CHAA Fc1cccc2c(Br)c(Cl)cnc12 41702627 YQJJMPKNTAKTOK-UHFFFAOYSA-N 260.493 3.790 0 50 CHAA in-vitro CC[C@@H](C)NC(=O)NCc1cc(C)cc2c(C)c(C)[nH]c12 71763626 AXINONGOGLHRBU-LLVKDONJSA-N 287.407 3.691 0 50 CHAA CC(C)n1ccnc1-c1cccc([C@H](C)N(C)C)c1 96131651 MBRLLNKDOBMOHE-ZDUSSCGKSA-N 257.381 3.754 0 50 CHAA CC(C)c1cc(=O)oc2cc(OCC(F)F)ccc12 125443890 WSXFJLIATJQRKC-UHFFFAOYSA-N 268.259 3.560 0 50 CHAA CC[B-]1(CC)N=C2C=CC=CN2C(=O)N1c1ccccc1 169795527 MBAVOSHOWJHHOX-UHFFFAOYSA-N 280.160 3.893 0 50 CHAA CCN(C)[C@@H](c1ccccc1)c1nc(-c2ccsc2)no1 252508014 XAHVPJDHRKOQPP-AWEZNQCLSA-N 299.399 3.839 0 50 CHAA Nc1ccc(Cl)c(OC(F)(F)F)c1Br 263623929 LXAGBJBBLAOFFR-UHFFFAOYSA-N 290.466 3.583 0 50 CHAA C[C@H](c1nccs1)N(C)C(=O)c1cccc2cccnc12 426478871 IWESCONBXOPABQ-LLVKDONJSA-N 297.383 3.525 0 50 CHAA CCO[C@@H](C)c1ccc(-c2nc(C)cc(C)n2)cc1 426488603 ZTGXNTQYRQJWDN-ZDUSSCGKSA-N 256.349 3.858 0 50 CHAA Clc1cccc2ccc(=NCC[C@@H]3CCCOC3)[nH]c12 534652049 QWRPWMYWTFZKFJ-LBPRGKRZSA-N 290.794 3.539 0 50 CHAA COCC1(C(=O)Nc2ccc3oc(C)c(C)c3c2)CCC1 585081209 NGUWZPZFBSUSKV-UHFFFAOYSA-N 287.359 3.805 0 50 CHAA CC(C)(C)c1cc2c(O)nc(-c3cnsc3)nc2s1 585137113 JEAFIJJHWKACRR-UHFFFAOYSA-N 291.401 3.818 0 50 CHAA C=CC(=O)Nc1ccc(Oc2cccc(C)c2)cc1 1336704747 CRJSRTHRYLKEKS-UHFFFAOYSA-N 253.301 3.912 0 50 CHAA CCCCn1ncc(C)c1NC(=O)c1sccc1C 1506408837 QNFMKDQRBDDRKY-UHFFFAOYSA-N 277.393 3.614 0 50 CHAA O=C(Nc1ccc(Cl)c2ccoc12)c1cncs1 2325712810 UXNWIILCSHFQMZ-UHFFFAOYSA-N 278.720 3.795 0 50 CHAA Cc1ccc(-c2nc3sc(C)c(C)c3c(=O)o2)cc1 184033 OTGMMIRJIMARJB-UHFFFAOYSA-N 271.341 3.842 0 50 CHAA CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1 257194 STIVEECRYCRMTE-UHFFFAOYSA-N 266.772 3.535 0 50 CHAA CCN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 271795 NMZWHVBMXXZWSQ-UHFFFAOYSA-N 289.400 3.519 0 50 CHAA Cc1ccccc1-c1nc(-c2ccc(F)cc2)no1 331250 NJLQXZMMAGTBPT-UHFFFAOYSA-N 254.264 3.851 0 50 CHAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1N 355452 BIYRKJXNKALMOE-UHFFFAOYSA-N 283.352 3.937 0 50 CHAA COC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 555753 CMXXRMLRZBRPEK-UHFFFAOYSA-N 283.302 3.615 0 50 CHAA CCCCNCCCCOc1ccccc1Cl 2902489 MWXXMFOJTIWPFZ-UHFFFAOYSA-N 255.789 3.889 0 50 CHAA CC(=O)c1cccc(NC(=O)Cc2ccc(C)c(C)c2)c1 3446271 UDQOHIDDPGFOLK-UHFFFAOYSA-N 281.355 3.687 0 50 CHAA CCn1c(CCc2ccccc2)nc2ccccc21 4385567 NERNBPJESYXSIS-UHFFFAOYSA-N 250.345 3.841 0 50 CHAA CC(=O)Nc1ccc(NC(=O)c2c(C)cc(C)cc2C)cc1 6731228 UTCGPXNRDBOQTM-UHFFFAOYSA-N 296.370 3.823 0 50 CHAA Cc1cc(Br)c(NC(=O)C(C)C)cc1C 10778972 RGFMBALAEFVIPW-UHFFFAOYSA-N 270.170 3.660 0 50 CHAA CO[C@H](C)c1ccc(-c2nc(N(C)C)nc(C)c2C)cc1 1506400606 VVRBZXRPYVGTQU-CYBMUJFWSA-N 285.391 3.534 0 50 CHAA Cc1ccccc1[C@@H](C)NC1CCN(c2ccccn2)CC1 121363797 BYABNNBBFHATSH-MRXNPFEDSA-N 295.430 3.710 0 50 CHAA Cc1ccccc1-n1cnnc1SCC1(C)CCC1 253400456 IQPYGYPSXHJCER-UHFFFAOYSA-N 273.405 3.858 0 50 CHAA Cc1ccc(-c2nc3cc(C)ccn3c2/C=C/C(=O)O)cc1 31973158 ONCWNXWDPWLCBO-BQYQJAHWSA-N 292.338 3.716 0 50 CHAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccn2C2CC2)C1 215073762 FNGZQFZAZCAIIJ-RDTXWAMCSA-N 286.419 3.864 0 50 CHAA O=C(N[C@H]1CCCc2ccccc21)N1CCC(F)(F)CC1 426633965 PDWBBJHWNMLJJW-AWEZNQCLSA-N 294.345 3.505 0 50 CHAA C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 254489919 MGZZPWXYQSLHGQ-WNEWIDNNSA-N 292.463 3.751 0 50 CHAA CC(C)(CNc1ccc(-n2ccnc2)nc1)c1ccccc1 170601689 FONICLQQBJSKGS-UHFFFAOYSA-N 292.386 3.657 0 50 CHAA Cc1cc([C@@H](C)NCc2ccnc(N3CCCC3)c2)oc1C 225732322 VTOLEMDHVGYKAG-CQSZACIVSA-N 299.418 3.742 0 50 CHAA O=C(Nc1ccc(F)c(F)c1F)C1CCCCC1 5950368 ISASMNYWQOZNSE-UHFFFAOYSA-N 257.255 3.623 0 50 CHAA O=C(CC1CC1)N1CCC[C@@H](CCc2cccc(F)c2)C1 12595664 FWCZMWDESHOXTF-INIZCTEOSA-N 289.394 3.797 0 50 CHAA C[C@H]1CN(CCCCOc2cccc(Cl)c2)C[C@@H](C)O1 16247512 WPIVZRDEHDUZOB-OKILXGFUSA-N 297.826 3.608 0 50 CHAA CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccco1 381967 BIPXCUDUJPJMCK-UHFFFAOYSA-N 299.248 3.949 0 50 CHAA Cc1cc(F)ccc1[C@H]1CCCN1c1nccs1 846756310 WSKOXKBLIHJKGH-CYBMUJFWSA-N 262.353 3.932 0 50 CHAA COc1cc(SC)ccc1C(=O)N1CCc2ccccc21 30713 ZJPFJGBVTREIKY-UHFFFAOYSA-N 299.395 3.620 0 50 CHAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(F)c1 442278 KFSZDFXYICGGEN-OAHLLOKOSA-N 273.307 3.622 0 50 CHAA CCCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 444704 WDXUHEKTPWQFTD-UHFFFAOYSA-N 296.370 3.606 0 50 CHAA Cc1cc(C)cc(OCCNC(=O)/C=C/c2ccccc2)c1 1770389 MFSACCRFLZVJFT-CMDGGOBGSA-N 295.382 3.512 0 50 CHAA CCCc1nc2c3c4c(sc3ncn2n1)CCCCC4 2230521 MFUPDYWVHQBPQP-UHFFFAOYSA-N 286.404 3.560 0 50 CHAA CCOC(=O)N1CCN(CC[C@@H](C)CCC=C(C)C)CC1 2498211 OLYXTAGSWVAEJD-INIZCTEOSA-N 296.455 3.533 0 50 CHAA Cc1nccn1CCCOc1cccc2ccccc12 2822638 QLVCLXNHVZSILB-UHFFFAOYSA-N 266.344 3.814 0 50 CHAA CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)c1 2882191 IZGXZYOIZJZJKC-AWEZNQCLSA-N 297.354 3.604 0 50 CHAA O=C(O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 3864767 APWLCUAAISKVPI-ZPVISIIKSA-N 256.345 3.609 0 50 CHAA O=C(O)/C(=C/c1ccccc1Cl)c1ccccc1 4803939 XRUILMSWZHTDSO-JLHYYAGUSA-N 258.704 3.965 0 50 CHAA O=C(Nc1ccc2[nH]ncc2c1)c1cc2c(s1)CCCC2 6700518 UVLUROSKADJIEL-UHFFFAOYSA-N 297.383 3.756 0 50 CHAA Cc1cc(C)cc(NC(=S)Nc2ccccn2)c1 8684787 YNUKFHCQPMDEIC-UHFFFAOYSA-N 257.362 3.507 0 50 CHAA CCCCN(C)Cc1ccccc1Br 32917443 LUADAWIDBOWUIC-UHFFFAOYSA-N 256.187 3.681 0 50 CHAA COc1ccc(Nc2ccnc3ccc(OC)cc23)cc1 41055412 ZVJNGBYGXVMOAR-UHFFFAOYSA-N 280.327 3.996 0 50 CHAA Clc1ccc(Br)c(N2CCCC2)c1 65337347 PABHJXWLFBZGKK-UHFFFAOYSA-N 260.562 3.703 0 50 CHAA in-vitro Fc1ccc(-c2cnn3c(-c4ccccn4)ccnc23)cc1 71375679 XERBNUCXRBMBMH-UHFFFAOYSA-N 290.301 3.597 0 50 CHAA Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1 95588761 FEQUIPXIENTMJN-SFHVURJKSA-N 295.338 3.746 0 50 CHAA in-vitro c1ccc(-c2cccc(-c3nc([C@@H]4CCOC4)no3)c2)cc1 96166762 DLPKGUIJPGRVDQ-MRXNPFEDSA-N 292.338 3.908 0 50 CHAA O=C(O)c1c(-c2ccccc2)noc1C1CCCC1 134266554 YPOWUDFWQJTCEM-UHFFFAOYSA-N 257.289 3.697 0 50 CHAA CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O 143365087 LQKQLKMTJOMCMJ-UHFFFAOYSA-N 279.343 3.592 0 50 CHAA C[C@@H](CCN1CCC[C@H](c2cn[nH]c2)C1)c1ccccc1 170607044 SSIIDAABHMNGBG-RDJZCZTQSA-N 283.419 3.783 0 50 CHAA COC[C@@H](C)CN(C)Cc1csc2ccccc12 178030178 RSFQRLXZHDCGTJ-LBPRGKRZSA-N 263.406 3.616 0 50 CHAA O[C@H]1CC[C@H](N[C@H](Cc2ccccc2)c2ccccc2)CC1 318457760 NUBSNUZNEWSYGN-VAMGGRTRSA-N 295.426 3.864 0 50 CHAA Cc1cc([C@H](C)OC(=O)c2ccc(F)cc2Cl)no1 328593758 FZKCJWNORCTZEB-QMMMGPOBSA-N 283.686 3.694 0 50 CHAA CO[C@@H](C)c1ccc(-c2cnn(CC3CC3)c2)cc1 426699859 DCWXZWNBMUHHIN-LBPRGKRZSA-N 256.349 3.668 0 50 CHAA Cc1ccc(-c2ccc([C@@H]3COCCN3)cc2)cc1C 629733299 NGBWWJWIFRXFLS-SFHVURJKSA-N 267.372 3.631 0 50 CHAA C[C@]12CCC(=O)N1c1ccccc1-c1nc3ccccc3n12 685944048 YJYIQRAHZBFBAG-SFHVURJKSA-N 289.338 3.516 0 50 CHAA Cn1cc(-c2cccc3c2OC(C)(C)C3)c(C(F)(F)F)n1 1875339289 ZJZKJQGCIPHRNX-UHFFFAOYSA-N 296.292 3.819 0 50 CHAA CC(C)C[N@@]1C[C@H]1COc1cccc2c1CCC(C)(C)O2 1875379789 WUCJLRJNOZEQSZ-LIRRHRJNSA-N 289.419 3.509 0 50 CHAA O=c1oc2ccccc2cc1-c1cn2cc(Cl)ccc2n1 325068 USHQNQQPZIXCBP-UHFFFAOYSA-N 296.713 3.761 0 50 CHAA COc1ccc(Cl)cc1NC(=O)c1ccc(C)o1 375416 QRNZJTVBGSGDIB-UHFFFAOYSA-N 265.696 3.502 0 50 CHAA CC(C)CNC(=O)Nc1cc(Cl)ccc1Cl 397358 ARWYQNUMWUAFBB-UHFFFAOYSA-N 261.152 3.771 0 50 CHAA Cc1ccc(SCC(=O)Nc2cccc(F)c2)cc1 460135 XWZCTMRQINVYKA-UHFFFAOYSA-N 275.348 3.865 0 50 CHAA CC(=O)Nc1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1 616041 UHHPYRNVYWNCRW-UHFFFAOYSA-N 293.326 3.670 0 50 CHAA CCC(CC)c1nnc(NC(=O)Cc2cccs2)s1 618027 MGNLRFMKYVMKJF-UHFFFAOYSA-N 295.433 3.684 0 50 CHAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccncc2)cc1 1066868 YNHJLACDTQIFOT-LBPRGKRZSA-N 272.373 3.509 0 50 CHAA CN(C)CCOCCOc1ccc(Cl)cc1C(C)(C)C 2822210 BJOSXOWNVQPBLO-UHFFFAOYSA-N 299.842 3.595 0 50 CHAA Cc1ccc(SCC(=O)NCCSC(C)(C)C)cc1 2991583 JKQAPGJSHONVCL-UHFFFAOYSA-N 297.489 3.735 0 50 CHAA c1ccc(C(c2ccccc2)[C@H]2CCCCN2)cc1 3734617 RWTNXJXZVGHMGI-QGZVFWFLSA-N 251.373 3.961 0 50 CHAA in-vitro CCc1ccc(NC(=O)CCc2ccc(C)o2)cc1 4291745 WMMLBYKLGWCXQW-UHFFFAOYSA-N 257.333 3.722 0 50 CHAA C[C@@H]1CCCCN1C(=S)Nc1cc(F)cc(F)c1 4741393 QVGMLWOHNQEHOT-SECBINFHSA-N 270.348 3.536 0 50 CHAA COc1ccc(NC(=O)NC2CCCCCCC2)cc1 6741909 YXUFHMITZQUNCK-UHFFFAOYSA-N 276.380 3.930 0 50 CHAA OCc1cc2ccccc2nc1-c1cccc2[nH]ccc12 67725460 RLQDMKJWYBVHDX-UHFFFAOYSA-N 274.323 3.875 0 50 CHAA C[C@H](c1nc(-c2cccs2)no1)N1CCc2ccccc21 129919666 DJRZEUZXPZUTTF-LLVKDONJSA-N 297.383 3.922 0 50 CHAA CC1(CNC(=O)N2CC[C@@H](C(F)(F)F)C2(C)C)CCC1 252527700 DEFCYPRLUQZTGK-SNVBAGLBSA-N 292.345 3.549 0 50 CHAA COc1ccc(Br)c(Cl)c1Cl 34183587 BTRCDLZQISXWHZ-UHFFFAOYSA-N 255.926 3.765 0 50 CHAA CNc1cc(C)nc2c(C)c(-c3cccc(Cl)c3)nn12 40216709 PKOUOSXSHXFLFP-UHFFFAOYSA-N 286.766 3.708 0 50 CHAA CC1(C)C[C@@H]1C(=O)NCc1cc(C(F)(F)F)ccc1F 97604239 RYJZYDPYIUKMIU-SNVBAGLBSA-N 289.272 3.507 0 50 CHAA Fc1ccccc1C1(CN[C@@H]2CCSC2)CCCC1 534645407 NXRKFCWXDTWHFD-CYBMUJFWSA-N 279.424 3.733 0 50 CHAA Cc1cc(-c2ccc([C@H](C)N3CCCC3)cc2)n[nH]1 1875266698 WVSDQCWBRJLSMK-ZDUSSCGKSA-N 255.365 3.542 0 50 CHAA O=C(NCc1cccnc1)c1cc(-c2ccccc2)cs1 1875253881 SHYYIAMRSOFLMY-UHFFFAOYSA-N 294.379 3.740 0 50 CHAA Fc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1 15833480 MCBCKSQJQPHWIQ-UHFFFAOYSA-N 276.698 3.934 0 50 CHAA CSc1ccccc1C[C@H](C)N[C@H](CO)CCC(C)C 1182892176 RFLXJNFXLGBVNH-HOCLYGCPSA-N 295.492 3.726 0 50 CHAA C[S@@](=O)Cc1cc(NCC(C)(C)C)ccc1Cl 170594048 SFJAHXATOPHVBS-QGZVFWFLSA-N 273.829 3.677 0 50 CHAA C[C@H](N[C@@H](C)c1ccnc(O)c1)c1ccc(C(F)F)nc1 658024536 YKXVFDCFNRSLQF-UWVGGRQHSA-N 293.317 3.532 0 50 CHAA O=C(c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 243915 QHXWBATYQZAZOE-UHFFFAOYSA-N 288.730 3.732 0 50 CHAA C[C@H]1CCc2nc3sc4c(c3c(N)c2C1)CCCC4 99883 ASNZHKJGGYRNAY-VIFPVBQESA-N 272.417 3.882 0 50 CHAA aggregator Cc1occc1C(=O)Nc1cccc(C(F)(F)F)c1 173458 XHUKDMLVLKWTHA-UHFFFAOYSA-N 269.222 3.859 0 50 CHAA Cc1cc(-c2cccc3[nH]ncc23)ccc1N1CCCC1=O 2325861463 QMGFZPUHYNPZCF-UHFFFAOYSA-N 291.354 3.665 0 50 CHAA COc1ccccc1Cc1nc(-c2ccc(C)cc2)no1 199381 HMCFDTODLVTOJE-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA Cc1c(Cl)cccc1NC(=O)Cc1ccccc1 239518 IHYPMTMBMROVMC-UHFFFAOYSA-N 259.736 3.830 0 50 CHAA CC(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1 247378 NNTBAICEOKELNU-UHFFFAOYSA-N 268.312 3.739 0 50 CHAA biogenic COc1ccc(OC)c(CNc2ccc(C)c(C)c2)c1 292648 UPWSPTATEXCAOE-UHFFFAOYSA-N 271.360 3.933 0 50 CHAA COc1cc(OC)c(NC(=O)C2CCCCC2)cc1Cl 363199 QFDUUHVKRJQROU-UHFFFAOYSA-N 297.782 3.876 0 50 CHAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1cccc(F)c1 400212 PXGWNGONRNECHL-GHMZBOCLSA-N 250.317 3.621 0 50 CHAA Cc1ccc(C(=O)N2CCC(C)CC2)c(Cl)c1 458266 XAHMBHLIQYGYQV-UHFFFAOYSA-N 251.757 3.521 0 50 CHAA CSc1nc(N2CCCC2)c2c3c(sc2n1)CCC3 477111 ZQJNKBPWMAHUQP-UHFFFAOYSA-N 291.445 3.502 0 50 CHAA COc1cc(NC(=O)c2ccc(C)o2)c(OC)cc1Cl 1021567 XBTVPGUTKHNPPZ-UHFFFAOYSA-N 295.722 3.511 0 50 CHAA CSc1ccccc1N/C=C1\C(=O)Nc2ccccc21 2914037 RKABZGUWJKXVOK-BENRWUELSA-N 282.368 3.814 0 50 CHAA COc1cc(C)ccc1OCC(=O)Nc1ccc(C)cc1C 3510653 QJELJEURECDYSG-UHFFFAOYSA-N 299.370 3.638 0 50 CHAA Cc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1 4070870 DEEGCOZZZOJFEJ-UHFFFAOYSA-N 286.352 3.668 0 50 CHAA Cc1cc(C)cc(NC(=O)Nc2ccc(Cl)cn2)c1 6729324 UYQCBEHNECEVIA-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA CC(C)n1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 12383155 QXGASBQYILJWBX-ZDUSSCGKSA-N 299.418 3.732 0 50 CHAA CCc1ccccc1NC(=O)c1cc(F)ccc1F 12737512 BGOGSAJTZOQGOB-UHFFFAOYSA-N 261.271 3.780 0 50 CHAA CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1ccnc1 13209328 OWEGWHBOCFMBLP-CQSZACIVSA-N 292.766 3.729 0 50 CHAA world CCC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1 13613978 NYGNEIORRABHCU-UHFFFAOYSA-N 282.343 3.596 0 50 CHAA CC1(CCC(=O)Nc2ccnn2C2CCCC2)CC1 19841239 NXHUVHYNFZQTCW-UHFFFAOYSA-N 261.369 3.517 0 50 CHAA COc1ccc2c(c1)CCC[C@@H]2NC(=O)Nc1ccccc1 20540400 RROJMTVFTDJNFB-KRWDZBQOSA-N 296.370 3.894 0 50 CHAA O=C1CCCc2cc(OCc3ccccc3)ccc21 39171703 SAYPPJQQGVXKAP-UHFFFAOYSA-N 252.313 3.785 0 50 CHAA COc1cccc(-c2[nH]cnc2-c2ccccc2)c1OC 65370306 WKLHOKOIOUGHFH-UHFFFAOYSA-N 280.327 3.761 0 50 CHAA CCN(Cc1cc2ccccc2o1)CC1CCOCC1 65428217 JNRNIONOKPHZBD-UHFFFAOYSA-N 273.376 3.681 0 50 CHAA CC1(C(=O)N2CCC[C@H](CCc3ccccc3F)C2)CC1 65494251 LNDMZEZYBXOTMB-CQSZACIVSA-N 289.394 3.797 0 50 CHAA N=C1Nc2ccc(Cl)cc2[C@]1(O)c1ccccc1Cl 71772921 OLOMPNZBVUCPAA-CQSZACIVSA-N 293.153 3.632 0 50 CHAA O[C@@H]1CCCN(Cc2ccc(C3CCCC3)s2)CC1 97660708 FCJAQJQLUIAWEA-CQSZACIVSA-N 279.449 3.753 0 50 CHAA C[C@@H]1CC[C@@H]2[C@@H](C1)C2(Br)Br 101047457 ZKKZGKGYJKYXDZ-FSDSQADBSA-N 267.992 3.539 0 50 CHAA COc1ccc(Nc2cc(=O)oc3ccccc23)cc1 101272446 RLYGOWSMMOJJCI-UHFFFAOYSA-N 267.284 3.545 0 50 CHAA Cc1ccc(-c2nnc(COCCc3ccccc3)o2)cc1 170594502 CSKGEXWSWSFWKT-UHFFFAOYSA-N 294.354 3.804 0 50 CHAA Clc1ccc2c(c1)N(C1CC1)CCN2Cc1ccncc1 170600760 IJXGWZRNEXFDBF-UHFFFAOYSA-N 299.805 3.724 0 50 CHAA CC(C)OC1CCC(N[C@@H](C)c2cccc(O)c2)CC1 194936521 HXOXDCVLQVNJIE-KTAKPFMOSA-N 277.408 3.779 0 50 CHAA C[C@H](c1ccon1)N(C)C(=O)c1cc2ccccc2s1 215636237 HXFRJRJTVYIKQK-SNVBAGLBSA-N 286.356 3.723 0 50 CHAA COCCSCc1cc(Cl)nc(C(F)(F)F)c1 952992626 QKWCUHOPLKFLIG-UHFFFAOYSA-N 285.718 3.633 0 50 CHAA CCn1cc(Nc2ccnc(-c3cccc(Cl)c3)n2)cn1 1472662523 XNVBUCGPCNFVJS-UHFFFAOYSA-N 299.765 3.757 0 50 CHAA Cc1ccc(OCCCCN=c2cc[nH]cc2Cl)cc1 2325873354 FCOZLVFNQPKDHH-UHFFFAOYSA-N 290.794 3.736 0 50 CHAA COc1c(C)cc(Nc2ccc(OC)c3nonc23)cc1C 2356154723 HNBMSHWKUHNDBB-UHFFFAOYSA-N 299.330 3.600 0 50 CHAA Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1Cl 280246 UTWXADCLUZWBTO-UHFFFAOYSA-N 275.714 3.806 0 50 CHAA COc1ccc(Cc2noc(-c3ccc(C)cc3)n2)cc1 331226 IWUZJIWYUISZLQ-UHFFFAOYSA-N 280.327 3.644 0 50 CHAA COc1ccc(NC(=O)CCCc2ccccc2)cc1 365621 YXUVLZMCPGPKOS-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA CC(C)(C)CC(=O)Nc1ccc(Br)cc1 373195 WJOACWCADOFGOS-UHFFFAOYSA-N 270.170 3.824 0 50 CHAA O=C1C[C@H](c2ccccc2)N1c1ccc(Cl)cc1 399941 LXZBKYRWRVPJBC-CQSZACIVSA-N 257.720 3.818 0 50 CHAA Cc1cc(OC(C)C)c2c3c(c(=O)oc2c1)CCCC3 459240 AIVMDTFOILNHCM-UHFFFAOYSA-N 272.344 3.767 0 50 CHAA CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 474368 NBSMUUOLQQDLLZ-UHFFFAOYSA-N 273.376 3.706 0 50 CHAA CC(C)CCn1c2ccccc2c2cc(CC(N)=O)ccc21 2293746 XILAMHMKCQCPOF-UHFFFAOYSA-N 294.398 3.868 0 50 CHAA CCCCP(=O)(CCCC)c1ccccc1C(=O)O 3105897 IWRJWPTYLRRNOD-UHFFFAOYSA-N 282.320 3.973 0 50 CHAA CCc1nn(CC)c2cccc3c(OC)ccc1c32 4828901 HGZGVIMJNNLGTL-UHFFFAOYSA-N 254.333 3.780 0 50 CHAA S=C(NCCc1cccc(Cl)c1)NC1CCCCC1 7390049 ZFVVBEMDLDEPIF-UHFFFAOYSA-N 296.867 3.679 0 50 CHAA CCCc1ccc([C@H](C)NC(=O)c2cccnc2)cc1 13329071 FZZYOVQZHFXMSZ-ZDUSSCGKSA-N 268.360 3.525 0 50 CHAA CC(C)COc1cccc(NC(=O)c2ccco2)c1 14772361 WAGXOLWMJVHKAO-UHFFFAOYSA-N 259.305 3.567 0 50 CHAA Cc1ccc(SCCCN2C[C@H](C)O[C@@H](C)C2)cc1 19989087 IZURCORKMWHCCJ-GJZGRUSLSA-N 279.449 3.586 0 50 CHAA C[C@@H](C(=O)NCCC1=CCCCC1)n1cnc2ccccc21 36760578 WQOMDKMGMWLQLS-AWEZNQCLSA-N 297.402 3.604 0 50 CHAA COc1ccc(C)cc1-c1nc(CCc2ccccc2)n[nH]1 65370932 JWGHQXKCQYEADE-UHFFFAOYSA-N 293.370 3.574 0 50 CHAA O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1 95616584 YTRRAUACYORZLX-FUHWJXTLSA-N 282.387 3.784 0 50 CHAA investigational COC(=O)c1ccc(-c2cccc(F)c2)cc1Cl 97757265 LIVWUDIXSODBAO-UHFFFAOYSA-N 264.683 3.933 0 50 CHAA Cc1ccc(NC(=O)OC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 100819371 YOOYFLIJNWVWML-IHRRRGAJSA-N 257.333 3.756 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)CC[C@H]1CCCCO1 110173859 WORDWHZISOOLDC-MRXNPFEDSA-N 287.403 3.624 0 50 CHAA CC[C@H](NC(=O)c1cc2ccccc2n1C)c1nccs1 131088276 XKLWFGKGCXVVLY-LBPRGKRZSA-N 299.399 3.516 0 50 CHAA O=C(Nc1ccc2scnc2c1)c1cc(F)ccc1F 195089261 NHLYSGBFJWAJBL-UHFFFAOYSA-N 290.294 3.827 0 50 CHAA C[C@@H](NCc1cc(C(=O)O)co1)c1ccc(Cl)s1 228161306 SRNBJWQXFZKNIQ-SSDOTTSWSA-N 285.752 3.544 0 50 CHAA CCCc1noc(CN(CC)Cc2ccc3[nH]ccc3c2)n1 252490252 KNCIQUFSSCWWLU-UHFFFAOYSA-N 298.390 3.526 0 50 CHAA CCOC(=O)Cc1c(Cl)ccc(OC(F)F)c1Cl 263623145 FCNWVXIHGHKDPM-UHFFFAOYSA-N 299.100 3.700 0 50 CHAA Cc1ncccc1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C 342280660 FWJRZNNUHONOHX-RHSMWYFYSA-N 294.398 3.798 0 50 CHAA CN(CCN(C)C1CCCC1)Cc1ccc2ccccc2n1 952867828 SNHXSIDMIRKDNA-UHFFFAOYSA-N 297.446 3.541 0 50 CHAA CC[C@@]12C[C@H]1CN(C(=O)c1c(-c3ccccc3)noc1C)C2 1772815352 HXYCMWIOLQGFBS-KSSFIOAISA-N 296.370 3.522 0 50 CHAA COc1nscc1-c1nc2c(s1)CC(C)(C)CC2 2325817829 PHIMLSFGOIXIPP-UHFFFAOYSA-N 280.418 3.790 0 50 CHAA CC(=O)c1cc(C)cc(-c2ccnn2-c2ccccc2)c1O 2325895251 LHYHJQGONBCCHQ-UHFFFAOYSA-N 292.338 3.756 0 50 CHAA CCCn1c([C@H](O)c2cccc(OC)c2)nc2ccccc21 233946 YLLYEDXFZYPVQE-QGZVFWFLSA-N 296.370 3.537 0 50 CHAA COc1cc(SC)ccc1C(=O)Nc1cccc(F)c1 373322 WSECDKDJFQTLMB-UHFFFAOYSA-N 291.347 3.809 0 50 CHAA O=C(Nc1cccc(F)c1)Sc1ccc(O)cc1 398554 ICBKUSGOBBCKIW-UHFFFAOYSA-N 263.293 3.856 0 50 CHAA COc1ccc(CN[C@@H]2CCCc3ccccc32)cc1 2575534 RQZSKQXLWGINHV-GOSISDBHSA-N 267.372 3.862 0 50 CHAA CN(C)CCCOc1ccccc1-c1ccccc1 2825098 RTXWMOWAQZKQNT-UHFFFAOYSA-N 255.361 3.684 0 50 CHAA CC[C@@H](C)c1ccccc1OCCOCCN1CCCC1 3003424 YWHUJKPCBOUDMF-MRXNPFEDSA-N 291.435 3.691 0 50 CHAA Nc1cc(-c2cccc(OCc3ccccc3)c2)no1 3715890 CWOIUXPZLMVVKZ-UHFFFAOYSA-N 266.300 3.503 0 50 CHAA Cc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)no1 4185966 KKMPIRLBLGKAIC-UHFFFAOYSA-N 274.364 3.528 0 50 CHAA COc1cc2c(cc1OC)CN(Cc1ccccc1C)CC2 4990172 QBBCHRCDZFAMIZ-UHFFFAOYSA-N 297.398 3.571 0 50 CHAA Cc1nn2c(O)cc(C(C)(C)C)nc2c1-c1ccccc1 101028824 YKHYRTQNOMSHBV-UHFFFAOYSA-N 281.359 3.708 0 50 CHAA CC(C)(C)OC(=O)NC1(c2cccc(F)c2)CCC1 67801331 WCKKWGGIQCYTSJ-UHFFFAOYSA-N 265.328 3.730 0 50 CHAA Cc1ccccc1-n1nc(-c2ccc(F)cc2)cc1C(=O)O 25761061 BFONDCUVULLBJA-UHFFFAOYSA-N 296.301 3.685 0 50 CHAA CCOC(=O)c1cc2c3ccccc3n(C)c2s1 1386863 UTYIJOLYQJQCNA-UHFFFAOYSA-N 259.330 3.570 0 50 CHAA Cc1nc(C(=O)N[C@@H](C)c2cc(F)cc(F)c2)c(C)s1 216529609 LREOVMOFIXAFQY-ZETCQYMHSA-N 296.342 3.529 0 50 CHAA COC(=O)c1ccc(-c2cc(F)ccc2F)cc1F 97757317 WJLYXJMNRMBRRT-UHFFFAOYSA-N 266.218 3.558 0 50 CHAA CC1(C)C[C@@]1(CNCc1ccccn1)c1ccccc1 663365021 DMQLQKKIJPXZBW-GOSISDBHSA-N 266.388 3.539 0 50 CHAA CCSc1ccccc1NC(=O)CN1CCCC[C@@H]1C 952873744 ZTIHDACXRWMJMV-ZDUSSCGKSA-N 292.448 3.612 0 50 CHAA N[C@@H](c1ccc(C(F)(F)F)nc1)c1cccc(Cl)c1 704230224 HRAGTHXZZRPVJS-GFCCVEGCSA-N 286.684 3.802 0 50 CHAA COc1ccc(Cn2c(=S)[nH]c3ccccc32)cc1 5687660 NEXWZJQHECVSJG-UHFFFAOYSA-N 270.357 3.756 0 50 CHAA O=C(Nc1cccnc1)c1cc2c(s1)CCCCC2 15096840 HFOUWVBAAYWMHG-UHFFFAOYSA-N 272.373 3.664 0 50 CHAA COc1ccc(NC(=O)c2ccccc2C)c2cccnc12 15840589 BEUUZKWTDGSSPY-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA Nc1ccc([C@H](O)c2ccc(Cl)cc2)c(Cl)c1 16648703 YIFRTJVDHMMVNT-CYBMUJFWSA-N 268.143 3.657 0 50 CHAA Cc1ccc2cc(-c3cccc(CC(=O)O)c3)ccc2n1 313564879 SWOOHXACHZVUOE-UHFFFAOYSA-N 277.323 3.837 0 50 CHAA COc1ccccc1O[C@@H](C)C(=O)c1ccc(Cl)cc1 467074 LLBGVDLMQOXSBW-NSHDSACASA-N 290.746 3.999 0 50 CHAA C[C@H]1CN(C2CC2)CCN1Cc1cc2ccccc2s1 2100534491 KQMWGPGNTQJPEM-ZDUSSCGKSA-N 286.444 3.570 0 50 CHAA Clc1ncnc2c1oc1cc(Br)ccc12 1772820885 DTORWSHUUKIRGA-UHFFFAOYSA-N 283.512 3.792 0 50 CHAA Cc1ccccc1OCc1nc(-c2ccccc2)no1 91424 TXLKCBKTDQGTRD-UHFFFAOYSA-N 266.300 3.624 0 50 CHAA COc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1 116884 ZAWWFXRAMMHWMM-UHFFFAOYSA-N 268.268 3.807 0 50 CHAA biogenic Cc1cc(C)c(S(=O)(=O)Nc2cccc(F)c2)c(C)c1 196851 IKYBILYWXSZYSH-UHFFFAOYSA-N 293.363 3.552 0 50 CHAA Cc1cc(C)n(-c2ncnc3sc4c(c23)C[C@@H](C)CC4)n1 306586 KBWWBGZFDVHMLR-VIFPVBQESA-N 298.415 3.619 0 50 CHAA Cc1cc(C)c(NC(=O)OCc2ccncc2)c(C)c1 392506 NCVZVBBLYFAHBV-UHFFFAOYSA-N 270.332 3.756 0 50 CHAA CCOC(=O)c1c(C)n(CC(C)C)c2ccc(OC)cc12 445808 SGJATEGUHHXXDE-UHFFFAOYSA-N 289.375 3.791 0 50 CHAA biogenic C[C@@H](NC(=O)CSc1ccc(F)cc1)c1ccccc1 470864 LMEUAALZKWNVQD-GFCCVEGCSA-N 289.375 3.795 0 50 CHAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCCC1 473550 PVKYOXDTDZIGES-GQCTYLIASA-N 270.159 3.629 0 50 CHAA CCc1cc(Br)ccc1Br 2567863 OMHJVVBCCMLFMY-UHFFFAOYSA-N 263.960 3.774 0 50 CHAA in-vitro O=C(c1ccccc1)c1cc(Cl)cc(Cl)c1O 2576894 KQEKLTCGLCEOFY-UHFFFAOYSA-N 267.111 3.930 0 50 CHAA CSc1nc(C)cc(SCCOc2ccccc2)n1 2845797 YXAUTBGJYQMWAK-UHFFFAOYSA-N 292.429 3.678 0 50 CHAA O=C(NCc1ccco1)c1cc(Cl)cc(Cl)c1 3195893 PDAFVPJIFLOYSW-UHFFFAOYSA-N 270.115 3.516 0 50 CHAA Cc1c(-c2ccc(O)cc2)nc2ccccc2c1C(=O)O 3883714 XYOWIELPRZDONS-UHFFFAOYSA-N 279.295 3.614 0 50 CHAA O=C1N[C@H](c2ccc3ccccc3c2)Nc2ccccc21 4108235 FPWOVEKUXZJCTE-QGZVFWFLSA-N 274.323 3.694 0 50 CHAA CC(=O)c1nc2ccccc2n1Cc1ccccc1Cl 5316577 SJBYVMCLQJKMSL-UHFFFAOYSA-N 284.746 3.941 0 50 CHAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CC1 5670564 WQEPHOSJLQWULA-UHFFFAOYSA-N 263.646 3.707 0 50 CHAA Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)cc1 6742431 MLGUUEZRZMBBJO-UHFFFAOYSA-N 299.754 3.588 0 50 CHAA Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 6766372 WGDLKKMGZLAZSL-UHFFFAOYSA-N 268.268 3.599 0 50 CHAA biogenic COc1ccc(C(=O)NCc2ccccc2Cl)cc1C 9140009 RYBICDKPZUZGAU-UHFFFAOYSA-N 289.762 3.587 0 50 CHAA Fc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1 15833486 IKDFSXZNJVAPDV-UHFFFAOYSA-N 276.698 3.934 0 50 CHAA C/C(=C\c1ccccc1)CN1CCC[C@H](N2CCCC2)C1 19227026 FIYRPYAROMYNMQ-FLXZHSAZSA-N 284.447 3.650 0 50 CHAA CC(C)Oc1ccc(-c2ccccc2C(=O)O)cc1 38068834 TUFCBVNPUQBFGE-UHFFFAOYSA-N 256.301 3.839 0 50 CHAA Cc1c(F)cc(Br)cc1Br 63339592 QLBCUJCUDDTVMQ-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA Cc1ccccc1-c1cccc(-c2nccn2CCO)c1 67490900 GCWOPWVMKIATBR-UHFFFAOYSA-N 278.355 3.518 0 50 CHAA Cc1[nH]c2c(C)cccc2c(=O)c1CNc1ccccc1 67620742 VPSRQILEVPZBOK-UHFFFAOYSA-N 278.355 3.757 0 50 CHAA O[C@H]1c2ccccc2[C@@H]2[C@H](c3ccccc31)C2(F)F 100046857 JQQYFHVXFOMLGI-FICVDOATSA-N 258.267 3.598 0 50 CHAA O=C(CCc1ccccc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2 106233083 DUQJWIPSEZYZQQ-WHOFXGATSA-N 277.795 3.577 0 50 CHAA CC[C@@H]1CCCC[C@H]1Nc1cccc(C[S@](C)=O)c1 170593318 XMPXLFSOKOMKJZ-OGWOLHLISA-N 279.449 3.946 0 50 CHAA Cc1ccc(SCCCN2CCN(C(C)C)CC2)cc1 170605504 MHOTXHIEWIWEOL-UHFFFAOYSA-N 292.492 3.503 0 50 CHAA COC[C@H](C)Sc1nnc(-c2ccc(C(C)C)cc2)o1 172922684 YZPOYGYJWMYTPX-NSHDSACASA-N 292.404 3.987 0 50 CHAA O=C(c1cccc(Cl)c1)N1CCC2(CCCC2)C1 173757998 ATRNRPDPJRGTRY-UHFFFAOYSA-N 263.768 3.746 0 50 CHAA Cc1ccc2cc(CN[C@@H](C)c3c(C)noc3C)ccc2n1 225457066 SWLLSKHFALACSE-LBPRGKRZSA-N 295.386 3.999 0 50 CHAA CSc1c(F)cccc1C(=O)N(C)c1ncccc1C 241439949 NNTMENLHKURFGA-UHFFFAOYSA-N 290.363 3.528 0 50 CHAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O 257359151 YSIYIHBXKQHUCK-UGWFIIBNSA-N 292.463 3.751 0 50 CHAA CC(C)C[C@H](NC(=O)c1cccn1C1CC1)c1cccnc1 534591437 PUATUNHHENCDSU-INIZCTEOSA-N 297.402 3.735 0 50 CHAA CC[C@@H](SC)c1nc(Cc2ccc(C)nc2Cl)no1 685940543 OAKKAAPHMCXTIS-SNVBAGLBSA-N 297.811 3.831 0 50 CHAA Cc1nc(-c2cc(OC(F)(F)F)ccc2O)ccc1F 1250487157 IPWLPEOKXGRENQ-UHFFFAOYSA-N 287.212 3.800 0 50 CHAA CCCc1cnc(C)nc1-c1cc(Cl)c(O)cc1F 1772708829 KOBLLYFSOGHBQG-UHFFFAOYSA-N 280.730 3.903 0 50 CHAA COc1ccccc1N/C=C/[C@@H]1CCC[C@H](C)C1=O 1776111362 QQNQSXJJVJVWHD-QFEHZMRISA-N 259.349 3.626 0 50 CHAA Cc1cccc(Cl)c1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875247180 SFIUJLFWDRAIEK-AWEZNQCLSA-N 285.774 3.919 0 50 CHAA CCCC[C@@H]1CN(Cc2ccc(C)cn2)C[C@H](C(C)C)O1 1875251449 LNVXCOUGXIGINY-QZTJIDSGSA-N 290.451 3.806 0 50 CHAA CC(C)(C)c1ccc(Cn2c(CO)nc3ccccc32)cc1 210213 WGOCHUHUERGLRP-UHFFFAOYSA-N 294.398 3.874 0 50 CHAA CC(=O)Nc1ccc(NC(=O)Nc2cc(C)ccc2C)cc1 399290 ZIDFJIWBXXWNJC-UHFFFAOYSA-N 297.358 3.906 0 50 CHAA CC(=O)c1ccccc1OCCCCN1CCCCC1 2845845 LAQHLRXYTMKDGD-UHFFFAOYSA-N 275.392 3.534 0 50 CHAA Oc1ccccc1-c1cc(-c2ccc(F)cc2)no1 108096010 DVJBOWBPZHCYOK-UHFFFAOYSA-N 255.248 3.853 0 50 CHAA CC(C)=CCN1CCc2onc(-c3ccccc3F)c2C1 67675486 KSJLUAZWUMZNTD-UHFFFAOYSA-N 286.350 3.805 0 50 CHAA CC[C@@H](N)C(=O)N(C1CC1)[C@H](C)c1ccc2ccccc2c1 129503331 XCFJBCVSMVGXHZ-FZKQIMNGSA-N 296.414 3.629 0 50 CHAA CC(=O)Nc1ccccc1-c1noc(-c2cscc2C)n1 355402169 AIPSHQBRXDRKRQ-UHFFFAOYSA-N 299.355 3.732 0 50 CHAA Cn1nc(-c2cccc3c2CCNC3)c2c(Cl)cccc21 71753199 ANSMPCMVHRMQDF-UHFFFAOYSA-N 297.789 3.539 0 50 CHAA O=S(=O)(c1ccccc1)c1ccc(-c2ccncc2)cc1 426599000 QPQFSIOWTBIINS-UHFFFAOYSA-N 295.363 3.581 0 50 CHAA CCC(=O)Nc1ccc(NC(=O)CC2CCCC2)cc1 48824645 BOFQFRRBQHKCIQ-UHFFFAOYSA-N 274.364 3.554 0 50 CHAA O=C(O)c1cc2sc3cc(C(=O)O)sc3c2s1 149376207 XQMFYBSHBCPMBJ-UHFFFAOYSA-N 284.339 3.574 0 50 CHAA Cc1cccc(C2=CCN([C@H](C)c3cnccn3)CC2)c1 184709429 AZBKXHNAYDFBTN-OAHLLOKOSA-N 279.387 3.635 0 50 CHAA COC(=O)Cc1ncccc1-c1cccc(C(C)C)c1 1875306431 FYTGZYVVGJRYCO-UHFFFAOYSA-N 269.344 3.588 0 50 CHAA CCc1nc(C)c(CNC[C@@]2(c3ccccc3)CC2(C)C)[nH]1 952972011 YWFQHSNEQLQUMV-LJQANCHMSA-N 297.446 3.738 0 50 CHAA Cc1ccc(C(C)C)cc1OCCn1nnc2ccccc21 170594482 ZPZXVLJEGNKUEC-UHFFFAOYSA-N 295.386 3.942 0 50 CHAA C[C@@H](CCc1ccco1)NCc1nc2ccccc2o1 679445336 YFWXGEGHRXYEFN-LBPRGKRZSA-N 270.332 3.532 0 50 CHAA C[C@H](NC(c1ccccc1)c1ccccc1)c1ccnn1C 192245919 ALVSJUZCBNKPHY-HNNXBMFYSA-N 291.398 3.860 0 50 CHAA Clc1cccc2ccc(N3CCO[C@H](C4CC4)C3)nc12 1506431803 ZUKWXUSFGLDIGJ-AWEZNQCLSA-N 288.778 3.503 0 50 CHAA CCOCCN(C)Cc1cnc(-c2ccccc2C)s1 1506419422 PIZWBFZSHVGHPI-UHFFFAOYSA-N 290.432 3.587 0 50 CHAA C[C@@]12C[C@@H]1CN(Cc1ccc(-c3ccccn3)cc1)C2 1775981261 CERKJKNPDNXCCH-AEFFLSMTSA-N 264.372 3.590 0 50 CHAA CCN1CCC[C@H](C(=O)c2ccc(C(C)(C)C)cc2)C1 12200643 ONPQTTYHSFYLBK-HNNXBMFYSA-N 273.420 3.899 0 50 CHAA Brc1cccc(Oc2ccccn2)c1 12370415 CXEIVVAAUANDIA-UHFFFAOYSA-N 250.095 3.636 0 50 CHAA COc1cccc(CC[C@@H]2CCCN(C(=O)C(C)C)C2)c1 12466547 ICKZBCNHRGNWTP-INIZCTEOSA-N 289.419 3.522 0 50 CHAA Cc1ccc([C@H](C)NC(=O)Cc2ccc(F)cc2)cc1C 13328779 RGKDSFAPWKCVTA-AWEZNQCLSA-N 285.362 3.862 0 50 CHAA CC[C@H](NC(=O)/C=C/c1ccc2ccccc2n1)C(C)C 920028573 BVGUHXLINGYRCE-PCUGXKRQSA-N 282.387 3.799 0 50 CHAA Cc1noc(C)c1CN[C@@H](C)CC1CCCCC1 71278891 CKRINNAVOALMDM-NSHDSACASA-N 250.386 3.740 0 50 CHAA C[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2)C1 341188 UQWNQSQLJJGULA-SNVBAGLBSA-N 286.400 3.707 0 50 CHAA Cc1cccc(C)c1NC(=O)OCc1ccc2c(c1)OCO2 397316 JDPAWJIPCFJNJX-UHFFFAOYSA-N 299.326 3.781 0 50 CHAA C[C@@H](Sc1ccccc1)C(=O)Nc1cccc(F)c1 460217 QVKFHEZYCOBLHU-LLVKDONJSA-N 275.348 3.945 0 50 CHAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1F 580019 IHKQPKSQSNMSGZ-HNNXBMFYSA-N 273.307 3.622 0 50 CHAA COc1ccccc1NC(=O)[C@@H](C)Sc1ccccc1 2813447 GEFCCQPFUROKCG-GFCCVEGCSA-N 287.384 3.815 0 50 CHAA Cc1ccc(C2=NN[C@@H](c3ccccc3)S2)cc1 2987207 PZSSUTUJPOTHGT-CQSZACIVSA-N 254.358 3.692 0 50 CHAA CCN1C(=O)O[C@@]2(C)CC(C)(C)c3ccccc3[C@]12C 1430404 UAORVLMKANAOQU-IRXDYDNUSA-N 273.376 3.814 0 50 CHAA C[C@@H](Cc1ccccn1)N(C)Cc1cc2ccccc2o1 65381939 RHTQLJVUFOVOSB-AWEZNQCLSA-N 280.371 3.891 0 50 CHAA CSc1ccc(-c2nc(Cn3ccnc3)c(C)o2)cc1 67473291 RSFMHIPXRYAWPB-UHFFFAOYSA-N 285.372 3.617 0 50 CHAA Cc1nc(NCCC(C)C)sc1C(=O)NC1CCCC1 36354749 LYCVESMXBSTDBW-UHFFFAOYSA-N 295.452 3.582 0 50 CHAA Cc1ccc([C@@H](C)NC(=S)NCc2ccco2)c(C)c1 8369782 CRRJUQQMQDIFIF-CYBMUJFWSA-N 288.416 3.622 0 50 CHAA Fc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccco1)N2 216016994 BGXDUIOHIMCBER-NZVBXONLSA-N 259.280 3.663 0 50 CHAA c1ccc(-c2ccc(N3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)nn2)cc1 71524452 SSDWPNBWYVDTJK-WNKDZCFJSA-N 291.398 3.626 0 50 CHAA Cn1cccc1C(=O)N1CCCC[C@H]1CCc1ccccc1 89879514 HUNVRTNIJWKDPJ-KRWDZBQOSA-N 296.414 3.653 0 50 CHAA C[C@H](Nc1cccc(N2CCCCCC2)c1)c1nccn1C 179959087 KOZRRYNQBRIDKR-HNNXBMFYSA-N 298.434 3.974 0 50 CHAA CO[C@@H](C)c1cccc(-c2ccc(C(C)C)nn2)c1 426612551 PAJGCSCCQKMVHN-LBPRGKRZSA-N 256.349 3.974 0 50 CHAA CCCOC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1 96026429 KAGTVSRHEOYTFB-OAHLLOKOSA-N 295.810 3.820 0 50 CHAA Cc1ccccc1NC(=O)c1ccc(Br)o1 290616 RNPIZUKFQWEVCD-UHFFFAOYSA-N 280.121 3.603 0 50 CHAA CSCc1ccc(C(=O)N[C@@H](C)Cc2ccccc2)o1 669368754 HULBOTZMVNBPPC-LBPRGKRZSA-N 289.400 3.504 0 50 CHAA Cc1ccc(CNc2cc(C(=O)O)ccc2C)cc1 16579206 OSRDRRDKJSWIBB-UHFFFAOYSA-N 255.317 3.614 0 50 CHAA C=CC(=O)N1C[C@@H](C)C[C@@H]1c1ccc(C(F)(F)F)cc1 888102293 URCUSZOHEZLEOT-GXFFZTMASA-N 283.293 3.801 0 50 CHAA COc1ccnc(CSCCC2CCC2)c1OC 596357226 OJLKULBMGZNOSZ-UHFFFAOYSA-N 267.394 3.522 0 50 CHAA Cc1cc([C@H](C)Nc2ncnc3onc(C)c23)c(C)s1 195508141 ODOXKXBDXKLKOF-QMMMGPOBSA-N 288.376 3.778 0 50 CHAA Cc1ccc2[nH]c(C(=O)N(C)Cc3ccns3)cc2c1C 585127366 YMXLNHRMYYCIQC-UHFFFAOYSA-N 299.399 3.513 0 50 CHAA CCn1ncc(C)c1NC(=O)c1cccc2c(C)c(C)[nH]c12 1506426772 KMNOXGFFGNCDFE-UHFFFAOYSA-N 296.374 3.562 0 50 CHAA CCCC[C@@H](/C=C/CC(OC)OC)N1CCCCC1 3070175 FWJQLJUOADUGMN-GDXASINISA-N 269.429 3.596 0 50 CHAA Cc1cccc(OCCCC(=O)NC2CCCCC2)c1 1773834 UEXZKOUOHJDKCH-UHFFFAOYSA-N 275.392 3.603 0 50 CHAA CC(=O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 5378024 LJOQISOXZLVDAS-NXNVCVFFSA-N 266.425 3.959 0 50 CHAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)oc1C 16580334 JCHYVOZMNAOGPI-UHFFFAOYSA-N 269.344 3.798 0 50 CHAA CCCC[Si](C)(C)c1cc(F)c(F)c(F)c1F 169816908 HDINXUAVTRWMAC-UHFFFAOYSA-N 264.338 3.959 0 50 CHAA Cc1cc(F)ccc1[C@@H]1CCCN1c1nccs1 846756312 WSKOXKBLIHJKGH-ZDUSSCGKSA-N 262.353 3.932 0 50 CHAA O=C1C[C@@H](c2ccc(Cl)cc2)c2sccc2N1 12429134 RPAWZMIMTDYBSE-JTQLQIEISA-N 263.749 3.876 0 50 CHAA O=C(c1ccccc1)c1cccc(-c2ccncc2)c1 2325855773 OINDHURFFJNRGH-UHFFFAOYSA-N 259.308 3.980 0 50 CHAA Cc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1C 73991 TZAPLARVCGTOBO-UHFFFAOYSA-N 289.404 3.606 0 50 CHAA CCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 138769 NBMQTUHGVDIJQM-UHFFFAOYSA-N 266.300 3.843 0 50 CHAA Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F 140482 UXRKUKRXVWJFER-UHFFFAOYSA-N 296.345 3.588 0 50 CHAA biogenic,in-vitro Cc1cc(Br)ccc1NCc1cccnc1 200714 BMSJWPIWXUHOAQ-UHFFFAOYSA-N 277.165 3.765 0 50 CHAA COc1ccc(Br)cc1CN1CCCCCC1 238989 JQUASIYTBVCUPH-UHFFFAOYSA-N 298.224 3.834 0 50 CHAA CC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O 270748 IKFXMLZJSMZDSV-UHFFFAOYSA-N 280.367 3.636 0 50 CHAA CCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2C)cc1 588431 DLEPXNCVQFXWKT-UHFFFAOYSA-N 297.354 3.732 0 50 CHAA CN(C)CC(C)(C)CNC1CCC(c2ccccc2)CC1 757055 OPXUHLULWUQJRN-UHFFFAOYSA-N 288.479 3.890 0 50 CHAA CCCCN(CCCC)[C@H]1CCCCN2CCCN=C12 4978230 MGKYTFDYDXZTEM-INIZCTEOSA-N 279.472 3.545 0 50 CHAA COc1ccc(OCCCN[C@@H]2CCC[C@H](C)[C@@H]2C)cc1 14083964 CJZJFYUPSOMPHQ-RLFYNMQTSA-N 291.435 3.878 0 50 CHAA Cc1occc1C(=O)N[C@@H](C)c1ccc(Cl)cc1 17959460 QJVIQXWIEVYVKS-VIFPVBQESA-N 263.724 3.732 0 50 CHAA Cc1ccc(NC(=O)C2[C@H]3CCC=CCC[C@H]23)cc1 18129031 GVYCESBPMFSNLB-GJZGRUSLSA-N 255.361 3.926 0 50 CHAA CCN(Cc1ccccn1)Cc1cc(Cl)ccc1OC 55154598 VLELUSFWYDNDHK-UHFFFAOYSA-N 290.794 3.766 0 50 CHAA Fc1ccc(F)c(C(F)(F)F)c1Br 67794485 YOTZDUMAMPLXJV-UHFFFAOYSA-N 260.987 3.746 0 50 CHAA in-vitro CCO[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)C12CCCC2 170637324 GGQRZRHTSVASLX-QWHCGFSZSA-N 283.412 3.591 0 50 CHAA COc1cccc(F)c1-c1nc(C)cc(C2CCC2)n1 426421894 NUYPQNWWUVMPLZ-UHFFFAOYSA-N 272.323 3.867 0 50 CHAA C[C@@H](c1ccc(-c2nccs2)cc1)N1CCCC1 534653808 VUIGWDXOJMFNSY-LBPRGKRZSA-N 258.390 3.967 0 50 CHAA CCc1cccc2c(O)nc(C)c(Br)c12 642884599 AMCRACLJXAPOCO-UHFFFAOYSA-N 266.138 3.574 0 50 CHAA CC[C@@H]1C=CCN1C(=O)c1cc2c(Cl)cccc2[nH]1 952869360 HRNJKECDJSVRMX-SNVBAGLBSA-N 274.751 3.612 0 50 CHAA CC1(C)CCC[C@H](N2CCC(c3ccnc(O)c3)CC2)C1 1772812122 AXTRMDVYTQOVEM-INIZCTEOSA-N 288.435 3.935 0 50 CHAA Fc1ccccc1-c1ccc(-c2nccn2[C@H]2CCOC2)o1 1857668351 LSDGVDMSVDNIGS-LBPRGKRZSA-N 298.317 3.911 0 50 CHAA FC(F)c1cnc(N2C[C@H](F)C[C@H]2c2ccccc2)nc1 1875306550 KBOSZQUVNUWBFZ-OLZOCXBDSA-N 293.292 3.704 0 50 CHAA Cc1ccc2cc(NC(=O)c3ccccc3F)ccc2n1 63273 ILRSPAQAQDRURC-UHFFFAOYSA-N 280.302 3.935 0 50 CHAA Clc1ccc(CSc2nc3ncccc3[nH]2)cc1 141173 CUDZXVDGFRMUPM-UHFFFAOYSA-N 275.764 3.904 0 50 CHAA Cc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1C 309452 LIFPSWXLDNROQV-UHFFFAOYSA-N 298.411 3.739 0 50 CHAA O=C(CCCc1ccccc1)N1CCc2ccccc21 318163 HBPHSVFNSYNMKH-UHFFFAOYSA-N 265.356 3.599 0 50 CHAA CNc1nnc(SCc2c(F)cccc2Cl)s1 435519 FPJIPEPFRMCRTF-UHFFFAOYSA-N 289.788 3.665 0 50 CHAA CCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1 619294 AZGRYGCKQLFPEJ-UHFFFAOYSA-N 281.359 3.562 0 50 CHAA COCCOC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2167891 SONMIGOAUWVYHZ-UHFFFAOYSA-N 298.553 3.842 0 50 CHAA OC1=NC(=S)S/C1=C/c1c(O)ccc2ccccc12 2536879 FCDWTZXDSQZIES-KPKJPENVSA-N 287.365 3.875 0 50 CHAA O=C1OCC(c2ccc(Cl)s2)=C1c1cccs1 3260926 RCLLWMPOHNZNAO-UHFFFAOYSA-N 282.773 3.931 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2ccc(C)c(C)c2)c1 4680524 JIXJBXASMJHHOF-UHFFFAOYSA-N 282.343 3.514 0 50 CHAA CC(C)Cc1nnc(S)n1-c1ccc(C(C)C)cc1 5944677 UGRROZOMHXGQCF-UHFFFAOYSA-N 275.421 3.878 0 50 CHAA O=c1oc2ccccc2c2nn(-c3cccc(Cl)c3)cc12 6668027 LNOPXZWIDDLZMW-UHFFFAOYSA-N 296.713 3.785 0 50 CHAA C[C@@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2)C1 13328100 WFHKFFWCIDBZRJ-SECBINFHSA-N 272.175 3.866 0 50 CHAA CCn1nccc1[C@@H]1CCCN1C(=O)Nc1cccc(C)c1 21791833 PNODLFAMMDKSTE-HNNXBMFYSA-N 298.390 3.580 0 50 CHAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)on2)cc1 32779526 ZSXPXGYDSGPNDQ-OAHLLOKOSA-N 285.347 3.660 0 50 CHAA O[C@]12CCCC[C@H]1[C@H](c1ccccc1C(F)(F)F)NCC2 43157567 BPSBHMXEIGURBC-KKUMJFAQSA-N 299.336 3.661 0 50 CHAA CCC(CC)C(=O)N(Cc1ccccn1)CC(C)C 55120164 KWPUYYQKOBQUCA-UHFFFAOYSA-N 262.397 3.502 0 50 CHAA CC(C)OC(=O)[C@H](CNCc1ccccc1)c1ccccc1 71772776 YKXHQDXZXHMPTN-GOSISDBHSA-N 297.398 3.512 0 50 CHAA Cc1cccc(NC(=O)N(C)[C@@H](C)c2cccs2)n1 181834303 IKRSSKQFNNVQST-NSHDSACASA-N 275.377 3.676 0 50 CHAA C[C@@H]1CCC[C@H](O[C@H](C)C(=O)NC2CCCCCC2)C1 225434602 GIQUYTLZSGUQLU-FMKPAKJESA-N 281.440 3.809 0 50 CHAA C[C@@H]1CCN(C(=O)CC(C)(F)F)[C@@H]1c1cccc(F)c1 241926426 UGCYNSTZVGPEPQ-YGRLFVJLSA-N 285.309 3.781 0 50 CHAA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)N2CCCC[C@H]2C)o1 248049448 AOVYCUDSBDWJDJ-NFAWXSAZSA-N 275.392 3.737 0 50 CHAA CC(C)c1noc([C@H](C)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)n1 248773611 RJVVOULPYYRBQU-QMVSFRDZSA-N 277.412 3.668 0 50 CHAA CC(C)[C@H](CNC(=O)CCc1ccoc1)Cc1ccccc1 252489662 JVSSHACMDCHWKA-SFHVURJKSA-N 299.414 3.843 0 50 CHAA CC[S@](=O)[C@@H]1CCCC[C@@H]1N[C@@H]1CCC[C@@H](C2CC2)C1 253396538 YLMHAMAONCKVHM-XDCWJTEKSA-N 297.508 3.625 0 50 CHAA Cc1ccc(C)c([C@@H]2CCCN2C(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1 268491492 DWYWUDHEPKFYFO-LAVFITLUSA-N 299.414 3.534 0 50 CHAA Clc1cc(Cl)cc(Cn2nnc3ccccc32)c1 562039205 RUQXWCUFWODJQY-UHFFFAOYSA-N 278.142 3.786 0 50 CHAA CO[C@H]1CCN(Cc2ccc(N(C)c3ccccc3)cc2)C1 670435520 HAAUCIGMMKOGKI-IBGZPJMESA-N 296.414 3.675 0 50 CHAA CC[C@@H](Nc1cccnc1Cl)c1nc(C2CCC2)no1 874435407 RMGFDXDKQDNPFI-SNVBAGLBSA-N 292.770 3.949 0 50 CHAA Cc1nc[nH]c1CN(C)C[C@@]1(c2ccccc2)CC1(C)C 952968053 JHDGBRJTQHOVRN-GOSISDBHSA-N 283.419 3.518 0 50 CHAA COc1cc(F)cc(-c2ccc(CN(C)C)cc2)c1 1241031425 PRXHQESIYISTFN-UHFFFAOYSA-N 259.324 3.563 0 50 CHAA Cc1[nH]nc(NCc2ccc3ccccc3c2)c1C 1658014389 QHWZADNIHLMZSJ-UHFFFAOYSA-N 251.333 3.792 0 50 CHAA Cc1ccc(CN(C)C)cc1NCc1ccnc2[nH]ccc12 2325794775 QRMGQNJJPKAFRP-UHFFFAOYSA-N 294.402 3.545 0 50 CHAA Cc1cc(C2CCN(C(=O)C[C@@H]3CCC[C@H]3C)CC2)on1 2325818024 RQBQLPBQTNBRRX-DOMZBBRYSA-N 290.407 3.515 0 50 CHAA OC[C@]1(NCc2ccc3c(c2)CCCC3)CC2CCC1CC2 2325841151 GCJZZVUQHUFSGQ-RGKRWLCDSA-N 299.458 3.596 0 50 CHAA Cn1ncc2ncc(-c3ccc(C(F)(F)F)s3)cc21 2325863117 WJGWVWMRFLSECG-UHFFFAOYSA-N 283.278 3.716 0 50 CHAA CC(C)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 30185 SOOPHUACOWVXJN-UHFFFAOYSA-N 283.327 3.791 0 50 CHAA O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1 93036 QWPUNBPIUCTWSD-VAWYXSNFSA-N 290.322 3.637 0 50 CHAA CN(C)c1ccc(-n2nc3ccc4ccccc4c3n2)cc1 193397 VXDNVNHMIAUYEK-UHFFFAOYSA-N 288.354 3.640 0 50 CHAA Nc1c(-c2ccccc2)cnc2c(-c3ccccc3)cnn12 208687 BCEDTUZUUXMOKL-UHFFFAOYSA-N 286.338 3.646 0 50 CHAA COc1cc2ccccc2cc1C(=O)Nc1cccc(C)n1 243261 SXHMOLNSPDSIFJ-UHFFFAOYSA-N 292.338 3.804 0 50 CHAA Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1 387710 WBXGNUJDIOVVDS-UHFFFAOYSA-N 266.300 3.697 0 50 CHAA CCc1cc(C(=O)OC(C)C)c2c3ccccc3cnn12 2544841 VHKWEZVEHXHLQZ-UHFFFAOYSA-N 282.343 3.615 0 50 CHAA c1ccc2c(OCCCN3CCCC3)cccc2c1 2885558 HETLCZSMHXTKJR-UHFFFAOYSA-N 255.361 3.705 0 50 CHAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1 6715942 UYQKSWFPXOROQW-AWEZNQCLSA-N 290.750 3.531 0 50 CHAA COc1ccc(Cl)cc1NC(=O)Cc1ccccc1C 6725324 SLWPBSWBWHWOTQ-UHFFFAOYSA-N 289.762 3.838 0 50 CHAA CC(=O)Nc1cccc(NC(=S)Nc2cccc(C)c2)c1 6967655 ILVSBYXHUHTTMA-UHFFFAOYSA-N 299.399 3.762 0 50 CHAA CCc1c(C(=O)NC2CCC(C)CC2)csc1C 13329315 VMXNGPYINWBQHZ-UHFFFAOYSA-N 265.422 3.927 0 50 CHAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(F)(F)F 15777097 ATXCXBAHNZQECW-UTLUCORTSA-N 252.276 3.553 0 50 CHAA CCN(CC)CCN(C)C1CCC(c2ccccc2)CC1 19636735 MWXKPEOYDRTWIC-UHFFFAOYSA-N 288.479 3.986 0 50 CHAA Cc1ccccc1Nc1ncnc2sc(C(=O)O)c(C)c12 20328473 DPYWEBZKVZFXLN-UHFFFAOYSA-N 299.355 3.750 0 50 CHAA COc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 34615286 RWLGLRBFZUOAGT-UHFFFAOYSA-N 252.317 3.532 0 50 CHAA CC[C@H](C)Oc1c(Cl)cc(-c2ncc[nH]2)cc1OC 67641284 JXUFPJQGSOKBBL-VIFPVBQESA-N 280.755 3.916 0 50 CHAA FCCCN1CCC[C@H](CCc2ccc(F)c(F)c2)C1 72165686 GNGORHQGBAGQOG-CQSZACIVSA-N 285.353 3.969 0 50 CHAA Cc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)nn1 97572250 GVFBJPKGLCKKBU-CQSZACIVSA-N 267.376 3.609 0 50 CHAA CC[C@@H]1C=CCN1C(=O)Nc1ccc(OC(F)F)cc1C 97744878 FJVCBUAOTIEWES-LLVKDONJSA-N 296.317 3.779 0 50 CHAA C[C@@H]1CCCN(C(=O)c2cccnc2)c2ccccc21 183171740 SAIQKWTZVTVKJW-CYBMUJFWSA-N 266.344 3.626 0 50 CHAA CC(C)OCCCOc1cccc(Br)c1 230553452 LHQTZTRGQDBNHH-UHFFFAOYSA-N 273.170 3.643 0 50 CHAA Cc1cc(NC(=O)c2oc(CC3CC3)nc2C)ccc1F 252504262 VIZCGWMXWXNMLF-UHFFFAOYSA-N 288.322 3.635 0 50 CHAA CC(=O)c1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1 336910398 HPJONDFLBZPRMJ-UHFFFAOYSA-N 271.291 3.589 0 50 CHAA O=C(O)c1ccccc1OCc1cnc2ccccc2c1 384753606 HNCFQOUFPWCUOB-UHFFFAOYSA-N 279.295 3.512 0 50 CHAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC(=C(F)F)CC1 585127306 WORRMRDRNDNBJG-DRZSPHRISA-N 269.335 3.586 0 50 CHAA Cc1ccc(C)c(-n2ncc(NCc3cnc(C)o3)c2C)c1 628233974 FNXZSOUJHPGYDZ-UHFFFAOYSA-N 296.374 3.706 0 50 CHAA CCn1ncc(C)c1NC(=O)N[C@H]1CCC(C)(C)C[C@@H]1C 667813262 JUXAVYHXAZKJTJ-AAEUAGOBSA-N 292.427 3.548 0 50 CHAA CC(C)[C@H](F)C(=O)N1CC2(CCC2)c2c(F)cccc21 784087299 VZCBXSLHVSLPAV-AWEZNQCLSA-N 279.330 3.588 0 50 CHAA Cc1ccccc1C1=CCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)C1 2325784741 GUCVVWYDPRONLI-HUUCEWRRSA-N 291.341 3.512 0 50 CHAA S=C(NCc1ccccc1)Nc1ccc(Cl)cc1 258084 WDGRRSKCZAYKKY-UHFFFAOYSA-N 276.792 3.827 0 50 CHAA CC(=O)Nc1c(Br)ccc2ccccc12 345641 IMVIXDCJEMBUAY-UHFFFAOYSA-N 264.122 3.561 0 50 CHAA Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccccc2)c1 464874 VZAVJEDBWPGFPN-AWEZNQCLSA-N 269.344 3.709 0 50 CHAA COc1ccc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)cc1 473304 KALCUPJKZWNVOK-GFCCVEGCSA-N 299.345 3.816 0 50 CHAA Cc1cc2ncn(CCOc3ccccc3)c2cc1C 572575 YGWKWAAOMKWUQY-UHFFFAOYSA-N 266.344 3.732 0 50 CHAA CC1C[C@@H](C)N(C(=O)c2cc(-c3ccccc3)on2)[C@H](C)C1 815049 CITMQXUHLUOKSO-ZIAGYGMSSA-N 298.386 3.991 0 50 CHAA Cc1cc(NCc2ccco2)ccc1Br 851043 CMANGKRYOGHJAJ-UHFFFAOYSA-N 266.138 3.963 0 50 CHAA COc1ccc([C@@H]2C[C@H]3C[C@H](c4ccccc4)N2O3)cc1 1044333 HMVKUDOMJCCSHK-KURKYZTESA-N 281.355 3.887 0 50 CHAA CC1CCC(NC(=O)c2cc(-c3cccs3)on2)CC1 2802290 CONJDSBVYBWWIW-UHFFFAOYSA-N 290.388 3.712 0 50 CHAA COC(=O)c1ccccc1Oc1ccc(Cl)cc1 4105345 OUVKOVVKGJACCA-UHFFFAOYSA-N 262.692 3.919 0 50 CHAA CC[C@@H](NC(=O)Cc1ccc(OC)cc1)c1ccccc1 6741749 UFUKIXICNBQSOW-QGZVFWFLSA-N 283.371 3.505 0 50 CHAA COc1ccccc1NC(=O)c1ccc(F)cc1Cl 6741977 IPDFWWLAJVIOTD-UHFFFAOYSA-N 279.698 3.740 0 50 CHAA CCCCc1c(C)[nH]c2ccc(Br)cc2c1=O 8892255 YTYAXZQTROALJV-UHFFFAOYSA-N 294.192 3.942 0 50 CHAA O=C(Nc1ccccc1)N1CCC[C@H]1c1ccco1 15837778 FWZNUVLRBVIOFV-ZDUSSCGKSA-N 256.305 3.649 0 50 CHAA Cc1c(Cl)ccc2c(Br)ccnc12 32099857 NRJBOHONVONFES-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro Brc1ccc(Br)c2[nH]ccc12 44184900 LGHKXNCCGYOQRK-UHFFFAOYSA-N 274.943 3.693 0 50 CHAA O=C(NCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12 95217992 GVFJQHBQTYATMA-UHFFFAOYSA-N 289.338 3.579 0 50 CHAA C[C@@H](O)c1ccc(CCCCc2ccncc2)cc1 96027135 ZTSDTTPODUGPHN-CQSZACIVSA-N 255.361 3.700 0 50 CHAA Cc1ccsc1-c1ccc2nc([C@H](C)O)[nH]c2c1 96131027 PRXRUEBSJQESOA-VIFPVBQESA-N 258.346 3.653 0 50 CHAA CO[C@@H](C)c1cccc(-c2ccccc2C(=O)N(C)C)c1 96150899 PXLJJVWQGOHNHN-ZDUSSCGKSA-N 283.371 3.763 0 50 CHAA O=C(CSc1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 101430124 SWHGHAGMKCRYNT-MJVIPROJSA-N 295.835 3.737 0 50 CHAA CCCc1cc(O)n2nc(-c3ccc(C)cc3)c(C)c2n1 103330634 HUKDLMDLXUWOJA-UHFFFAOYSA-N 281.359 3.671 0 50 CHAA Cc1cc(Br)cc(C(F)(F)F)c1F 149615320 LFHOMTUGUHOAIX-UHFFFAOYSA-N 257.024 3.915 0 50 CHAA CCC1(CNC(=O)N[C@@H]2CCCc3sccc32)CC1 163277098 GWWOCARKUKPLLJ-GFCCVEGCSA-N 278.421 3.615 0 50 CHAA CCC[C@H](NCCc1ccc2c(c1)CCO2)c1cccnc1 185451793 WRETUORKRRCNOY-SFHVURJKSA-N 296.414 3.690 0 50 CHAA CC(C)Cn1ccnc1NCc1ccc(F)cc1Cl 225516035 CWSYTHKLSCFBKE-UHFFFAOYSA-N 281.762 3.944 0 50 CHAA O=C(O)c1cc(NCc2cccc3cc[nH]c23)ccc1F 229630763 IAZRFFXVDAJWLU-UHFFFAOYSA-N 284.290 3.617 0 50 CHAA CC(=O)O[C@]12Cc3ccccc3[C@@H]3[C@H](c4ccccc41)[C@@H]32 253492237 PCAWJPSEUIOFNG-FCGDIQPGSA-N 276.335 3.512 0 50 CHAA CC(C)(C)[C@H]1CCCN(C(=O)c2cc(C(F)F)n[nH]2)CC1 299790230 AZZZKOCDKMVYNE-JTQLQIEISA-N 299.365 3.636 0 50 CHAA c1ccc(OC[C@@H](NC2CCOCC2)c2ccccc2)cc1 408513807 KRWDIEIQBVVICY-LJQANCHMSA-N 297.398 3.575 0 50 CHAA CCc1ccc(CN(C)[C@@H](C)c2nc(C)sc2C)nc1 1506418287 GWGAJBHWMRWYJN-NSHDSACASA-N 289.448 3.910 0 50 CHAA CC(C)(C)OC(=O)Nc1cccc2c(C(=O)O)cccc12 1857779685 YKXGQEZAHFKLQV-UHFFFAOYSA-N 287.315 3.885 0 50 CHAA CC(=O)c1c(Br)cc(Cl)c(F)c1F 1857780924 OLCLWHHREVOKBI-UHFFFAOYSA-N 269.472 3.583 0 50 CHAA COC(=O)c1ccc2[nH]c3c(c2c1)CCc1ccccc1-3 1857783321 BLAMDFLFXKECIX-UHFFFAOYSA-N 277.323 3.720 0 50 CHAA CC(C)c1cc(NC(=O)CC(C)(C)C)sc1C(=O)O 1875291841 NIQZSEMFLLAHBV-UHFFFAOYSA-N 283.393 3.944 0 50 CHAA CC(C)CC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 74878 TUNMQANBTIVKNB-UHFFFAOYSA-N 295.342 3.874 0 50 CHAA CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 303107 WZCUMRYAEWIDGO-OAHLLOKOSA-N 297.398 3.836 0 50 CHAA biogenic CC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 340293 XEKAJRRMFHGNSB-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA CCCc1cc(=O)oc2cc(OCC)c(Cl)cc12 434852 RDEFIEVOXDZUKU-UHFFFAOYSA-N 266.724 3.798 0 50 CHAA CCOc1ccc([C@@H](C)NC(=O)c2ccccc2C)cc1 450939 YSWRLESWRXAETF-CQSZACIVSA-N 283.371 3.885 0 50 CHAA Cc1ccc(C(=O)Nc2nc(C)c(C)s2)c(C)c1 514555 SLNUTKXAJDYDSD-UHFFFAOYSA-N 260.362 3.629 0 50 CHAA CC[C@H](C(=O)Nc1nnc(C2CC2)s1)c1ccccc1 1054751 UJRXZSQRWPXEDU-LBPRGKRZSA-N 287.388 3.548 0 50 CHAA CSc1ccccc1-c1nc(-c2ccncc2)no1 1400994 KQNLSBFRXHXIFO-UHFFFAOYSA-N 269.329 3.521 0 50 CHAA CCSCCN(CCSCC)c1ccccc1 2166475 OAZZRVDSQIMZIT-UHFFFAOYSA-N 269.479 3.999 0 50 CHAA Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 2556313 SDAARBLYPWZWOI-UHFFFAOYSA-N 275.176 3.757 0 50 CHAA CC[C@@H](Cc1ccccc1)NC(=O)CCc1ccccc1 2877529 HUECLCCOILERFD-SFHVURJKSA-N 281.399 3.757 0 50 CHAA CSc1nc2ccccc2n1C(=O)c1cccs1 4137192 ADLCHBDXDRDTGX-UHFFFAOYSA-N 274.370 3.508 0 50 CHAA COC(=O)CC1C(=O)CCCCCCCCCCCC1=O 4552350 JIGFOHXBEAIPHG-UHFFFAOYSA-N 296.407 3.609 0 50 CHAA COc1cccc(CNCc2ccccc2Cl)c1 4657526 YADWJRVGVSSIST-UHFFFAOYSA-N 261.752 3.638 0 50 CHAA CCc1ccc(NC(=O)Nc2cc(C)ccn2)cc1 6714980 HLOCLBJSKQWQHA-UHFFFAOYSA-N 255.321 3.596 0 50 CHAA Cc1ccc(COc2cccc(CNC3CC3)c2)cc1 6742846 HISSJBNSXGYHRI-UHFFFAOYSA-N 267.372 3.826 0 50 CHAA O=C(Nc1ccc2c(c1)OCO2)c1csc2ccccc12 13326906 GPWAXQZJIXCIPN-UHFFFAOYSA-N 297.335 3.882 0 50 CHAA Cc1ccc(CS(=O)(=O)Nc2cc(C)ccc2C)cc1 16577830 BWLFYJWDAMNJCB-UHFFFAOYSA-N 289.400 3.554 0 50 CHAA Cc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)COC4)cc2c1 20351867 CHEKABFNFVJHLT-UHFFFAOYSA-N 292.338 3.759 0 50 CHAA CC(C)N(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1nccn1C 65528220 QTWBSDBFXUBFSU-HOTGVXAUSA-N 287.451 3.623 0 50 CHAA COC(=O)c1ccc(-c2cc(C(F)(F)F)ccn2)cc1 66323371 HCXZFMSIAASNEU-UHFFFAOYSA-N 281.233 3.554 0 50 CHAA in-vitro Cc1n[nH]c(C)c1CCCN[C@H]1CCCC(C)(C)C1 67678749 TXABIQCLNMLZEP-AWEZNQCLSA-N 263.429 3.518 0 50 CHAA CCOC(=O)N[C@H]1C[C@H](c2ccccc2)Oc2ccccc21 71772937 REWRFWDUBCAGBP-DOTOQJQBSA-N 297.354 3.998 0 50 CHAA O=C(O)c1cc(Cl)c2cccc(C(F)(F)F)c2n1 97757482 CEBSHFAVPPWBBZ-UHFFFAOYSA-N 275.613 3.605 0 50 CHAA C[C@H]1C[C@@H]1c1cc(NC(=O)Nc2ccsc2Cl)[nH]n1 192379050 JMIJHAVGJVWFIX-BQBZGAKWSA-N 296.783 3.892 0 50 CHAA COc1cccc(Cl)c1-c1ccc(C(=O)O)cc1 314961495 UVAGRNBPPFXYAL-UHFFFAOYSA-N 262.692 3.714 0 50 CHAA C[C@@H]1CCCC[C@H]1CC(=O)Nc1c[nH]nc1C(F)(F)F 1471838655 RCYMZHYNPURXKZ-BDAKNGLRSA-N 289.301 3.583 0 50 CHAA C[C@H](CN1CCCCCC1)NCCCOC1CCCCC1 1506422235 QEZICWFIJFNHEC-QGZVFWFLSA-N 296.499 3.580 0 50 CHAA Cc1nn(C)cc1NC(=O)[C@H](c1ccccc1)C1CCCC1 1529167368 HMNGEVNXFXTTDI-QGZVFWFLSA-N 297.402 3.641 0 50 CHAA Clc1ccc2nc(-c3nccn3[C@H]3CCOC3)ccc2c1 1857668542 HRCCNDIHKFPRFU-ZDUSSCGKSA-N 299.761 3.713 0 50 CHAA O=C([C@H]1CCC2(CC2)C1)N1CC[C@@H](c2ccccc2)C1 1875306339 AORGTGHOTGATJY-JKSUJKDBSA-N 269.388 3.583 0 50 CHAA CC(C)CCc1nc(O)c2ccc(OC(F)F)cc2n1 1875332126 GEPVOCRUPLOPIN-UHFFFAOYSA-N 282.290 3.525 0 50 CHAA CC[C@@H](NC(=O)c1[nH]c2c(c1C)CCCC2)[C@H]1CC1(C)C 1875357251 YJMYULJXIJHWON-ZIAGYGMSSA-N 288.435 3.756 0 50 CHAA C[C@H]([C@@H](C(=O)O)c1cccc(Cl)c1)C(F)(F)F 1875379536 VLXPUITZHHYUAO-HZGVNTEJSA-N 266.646 3.707 0 50 CHAA COc1ccc(C(=O)Nc2cccc(C)c2C)cc1OC 298921 FECHGQFNCYRVAF-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA COc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1OC 496468 BOULSTYVBOJUSI-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA Cc1nc2c([nH]c3ccc(Br)cc32)s1 543304 JJSSWTULDYTGOX-UHFFFAOYSA-N 267.151 3.849 0 50 CHAA Cc1cccc(-c2nnc(S)n2-c2ccccc2)c1 617691 CRZCZEFEVILMSQ-UHFFFAOYSA-N 267.357 3.531 0 50 CHAA O=Cc1c(-c2ccc3c(c2)CCCC3)nc2sccn12 2534041 ULDJFMBOXSVZGW-UHFFFAOYSA-N 282.368 3.754 0 50 CHAA C[C@H]1C[C@H](C)CN(CCC(=O)Nc2cccc(Cl)c2)C1 2765053 ZNGZMOAFFPQHLK-STQMWFEESA-N 294.826 3.647 0 50 CHAA CCc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1 3909093 AVKXGYRIDZETGT-UHFFFAOYSA-N 272.348 3.688 0 50 CHAA aggregator O=C(COc1ccc2c(c1)CCCC2)Nc1ccccc1F 4551393 GFUONTYFQNORMC-UHFFFAOYSA-N 299.345 3.722 0 50 CHAA Fc1cccc(NCc2ccnc3ccccc23)c1 4980421 BBBREELNYCPPAB-UHFFFAOYSA-N 252.292 3.986 0 50 CHAA Nc1cccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1 6392134 SBUOPFPKQVKKNW-UHFFFAOYSA-N 298.729 3.836 0 50 CHAA Cc1nc(NC(=O)c2cccc3c2ccn3C)sc1C 36358842 MHFLODSRWHIIJT-UHFFFAOYSA-N 285.372 3.504 0 50 CHAA C[C@]12CC=C3C4=C(CC[C@@H]3[C@@H]1CCC2=O)CC(=O)CC4 39336244 REHQUZZHQLORLC-BQFCYCMXSA-N 270.372 3.762 0 50 CHAA Fc1cc2cnn([C@H]3CCCCO3)c2cc1Br 71790123 AALBWOZBUDEMEV-GFCCVEGCSA-N 299.143 3.637 0 50 CHAA in-vitro O=C(O)CCCc1cccc(OCc2ccccc2)c1 140415155 YDEKKKRGMSOREA-UHFFFAOYSA-N 270.328 3.673 0 50 CHAA CCO[C@@H]1C[C@H](NC(=O)C[C@@H]2CCC[C@H](C)C2)C12CCC2 170638819 KRJKOXVRSSOURJ-XUWVNRHRSA-N 293.451 3.667 0 50 CHAA Cc1nc(C)c(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)o1 174437182 HSAYLCWUWCMVLS-LLVKDONJSA-N 298.386 3.661 0 50 CHAA CC(C)[C@@H]1CCCN(C(=O)CO[C@@H]2CCCC[C@H]2C)CC1 252516209 QNQKLJSOEBOSIJ-BRWVUGGUSA-N 295.467 3.866 0 50 CHAA COc1ccccc1CNC[C@H]1CCO[C@@H]1c1ccccc1 328616434 BRQFWWVGDQOYFC-IEBWSBKVSA-N 297.398 3.563 0 50 CHAA OCc1nc2ccc(/C=C/C3CCCCC3)cc2[nH]1 426552413 XTPPDKDKKXIZSE-VOTSOKGWSA-N 256.349 3.649 0 50 CHAA CCCCC(=O)c1cccnc1NC(=O)OC(C)(C)C 725346699 ZMNSUUIMWWSNHX-UHFFFAOYSA-N 278.352 3.802 0 50 CHAA Cc1nc(CN[C@@H](C)CC(C)(C)c2ccccc2)n(C)c1C 952988624 PIVSGLVJEPITEY-AWEZNQCLSA-N 299.462 3.883 0 50 CHAA CO[C@@H]1CCC[C@]12CCCN(C(=O)/C=C/c1ccccc1)C2 1704298032 DBEUIJNADXZMEP-CIQXKXBYSA-N 299.414 3.508 0 50 CHAA CC(C)=CCC/C(C)=C/CN1CCC[C@@H](C2(O)CC2)C1 1772812257 DPYOJFNTOZNLST-JDZKTDJGSA-N 277.452 3.916 0 50 CHAA CCN1CC[C@H](n2ccnc2-c2ccc(C)c(Cl)c2)C1 1857732327 LXUFDRUJEVZJPI-AWEZNQCLSA-N 289.810 3.779 0 50 CHAA CC(=O)N1CCc2cc(-c3csc(C(F)F)n3)ccc21 1875291981 SKXBTOAKLWJYOY-UHFFFAOYSA-N 294.326 3.657 0 50 CHAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC12CCCCC2 1875296976 XEYXIJSOYOWEGN-UHFFFAOYSA-N 297.761 3.815 0 50 CHAA Cc1ccc(C(C)C)c(OC[C@H]2C[N@]2CC2CC2)c1 1875381681 CZIIYLASSLZGRG-QAPCUYQASA-N 259.393 3.591 0 50 CHAA CC[C@@H](c1nc2ccccc2n1C)[C@H](O)c1ccccc1 52723 YKGFYWNAKNSVHW-RHSMWYFYSA-N 280.371 3.801 0 50 CHAA Cc1cccc(C(=O)Oc2cccc3cccnc23)c1 90840 SDPAVXLXSJNZAX-UHFFFAOYSA-N 263.296 3.762 0 50 CHAA CC(=O)c1csc(-c2ccc(OC(F)(F)F)cc2)n1 122663 NZDSWLLTRXSEHB-UHFFFAOYSA-N 287.262 3.911 0 50 CHAA Cc1nc2ccc(NC(=O)N3CCCCCC3)cc2nc1C 312905 MWBQEKOYTLWCBN-UHFFFAOYSA-N 298.390 3.655 0 50 CHAA Cc1cccc(CN2CCN(c3cccc(C)c3C)CC2)c1 1227761 HHYYFOFOXFKBRU-UHFFFAOYSA-N 294.442 3.934 0 50 CHAA COc1ccc(C=O)cc1OCc1c(F)cccc1Cl 2381312 KLCVCTDOHPKMCZ-UHFFFAOYSA-N 294.709 3.879 0 50 CHAA Cc1ccc(C)c(OCCCNC2CCCC2)c1C 2845396 YURSQZAGCDUNMN-UHFFFAOYSA-N 261.409 3.913 0 50 CHAA CCCCCCSc1nc(O)c([C@@H](C)CC)c(=O)[nH]1 2885683 ZAOVTEGSLLVAMQ-JTQLQIEISA-N 284.425 3.661 0 50 CHAA Cc1ccc2oc(C(=O)Nc3cccnc3)c(C)c2c1 6614160 MKWHSIGPBQCGCH-UHFFFAOYSA-N 266.300 3.697 0 50 CHAA O=C(NC1CCCCC1)c1cc(Cl)ccc1F 7071011 DZZYGEPMWZSOFX-UHFFFAOYSA-N 255.720 3.542 0 50 CHAA C[C@@H](Nc1cccc2c1OCCO2)c1c(F)cccc1F 129023790 PBGPKQGCEMKKAL-SNVBAGLBSA-N 291.297 3.909 0 50 CHAA C[C@@]12CCc3c(ccc4cc(O)ccc34)[C@H]1CCC2=O 1364 PDRGHUMCVRDZLQ-SJLPKXTDSA-N 266.340 3.944 0 50 CHAA biogenic O=C(NCc1ccccc1F)Nc1cccc(Cl)c1 2762836 ZCKHRFCUJPQQGU-UHFFFAOYSA-N 278.714 3.801 0 50 CHAA CC[C@H](NCc1sccc1Cl)c1c(C)nn(C)c1C 253393180 VUHMCTPEZLXWBF-LBPRGKRZSA-N 297.855 3.993 0 50 CHAA CCC(CC)C(=O)N1CCC[C@@H](Nc2cccc(F)c2)C1 72156979 AWAOSRNXPFNETP-MRXNPFEDSA-N 292.398 3.665 0 50 CHAA COc1ccc(Cl)cc1-c1ccnc2c1ccn2C 72478001 JJFOFIQMGBVPFO-UHFFFAOYSA-N 272.735 3.902 0 50 CHAA CSc1ccc(CN2CCC[C@H](c3ccncn3)C2)cc1 97823204 AHKYFPWOPWAPEZ-HNNXBMFYSA-N 299.443 3.578 0 50 CHAA CCSc1cccc(-c2cccc([C@H](C)O)n2)c1 96141946 HMRHVIOWQJKWSG-NSHDSACASA-N 259.374 3.914 0 50 CHAA COc1ccc(NC(=O)c2cccn2C2CCCC2)c(C)n1 182404287 ABBNPBYPVKHOOW-UHFFFAOYSA-N 299.374 3.568 0 50 CHAA CC(C)(C)[C@H]1CCC[C@H](NC(=O)CC2(O)CCCC2)CC1 170602509 QRHXHZVRTTTZBG-GJZGRUSLSA-N 295.467 3.793 0 50 CHAA CC(C)=C(F)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1 190368246 ZIVOZHGYNZSJHW-ONGXEEELSA-N 268.332 3.709 0 50 CHAA CC[C@H](C)Oc1cccc(CNc2ccnc(C)n2)c1 1529190885 OJECDZWIJDULMN-LBPRGKRZSA-N 271.364 3.574 0 50 CHAA C[C@H]1C[C@H](Nc2nc(-c3cccnc3)cs2)C[C@@H](C)O1 1615044922 UNBKWUQITBRTGN-PTEHBNRSSA-N 289.404 3.573 0 50 CHAA CCN(CC)c1ccc(C(=O)c2ccccc2)cc1 396184 IDLJKTNBZKSHIY-UHFFFAOYSA-N 253.345 3.764 0 50 CHAA in-vitro Cc1cccc(-c2nc(CN3C[C@@H]4C[C@@]4(C)C3)c(C)o2)c1 1772818024 LSAMYSPZVBWBGW-YJBOKZPZSA-N 282.387 3.800 0 50 CHAA CCCCc1nnc2sc(-c3ccccc3Cl)nn12 11277895 RPKNMYFCHSWYOH-UHFFFAOYSA-N 292.795 3.849 0 50 CHAA CCN(CC)c1ccc(NC(=O)c2cc(C)oc2C)cc1 12545299 BXWJRMXXOMSDHB-UHFFFAOYSA-N 286.375 3.995 0 50 CHAA CCc1nc(NC(=O)C[C@H]2CCO[C@@H](CC)C2)sc1C 330787908 PVMYJXFRAUUZMO-RYUDHWBXSA-N 296.436 3.548 0 50 CHAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCCCC1 475603 HZRWPZCNXRUXTM-GFCCVEGCSA-N 281.783 3.510 0 50 CHAA Cc1ccc([C@@H]2CCCN2Cc2csc(C)n2)o1 265644114 SSBKIMCVIXWVFG-ZDUSSCGKSA-N 262.378 3.690 0 50 CHAA O=C(O)Cc1cccc(-c2cncc3ccccc23)c1 313555528 BOOXYNMQQYXHON-UHFFFAOYSA-N 263.296 3.529 0 50 CHAA CCCCc1ccc(C(=O)Nc2nccs2)cc1 3062323 CSNXTGWOHBXMIH-UHFFFAOYSA-N 260.362 3.738 0 50 CHAA Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCCC4)n1 78070 HEMUYMALRGJHAO-UHFFFAOYSA-N 298.415 3.681 0 50 CHAA O=C1c2ccccc2C(=O)N1c1ccc2c3c(cccc13)CC2 106729 ZXWCESYZSUYVQY-UHFFFAOYSA-N 299.329 3.739 0 50 CHAA COc1ccc(NC(=O)Oc2ccccc2)cc1Cl 145443 VNXJMBYVYCASNW-UHFFFAOYSA-N 277.707 3.960 0 50 CHAA CC(=O)Nc1sc2c(c1CN1CCCCC1)CCCC2 188911 NDQLANSRWPQUOT-UHFFFAOYSA-N 292.448 3.571 0 50 CHAA CCC1CCC(N(C)C[C@@H](O)c2ccccc2)CC1 213469 XJSQKDSUIQYAFJ-BDVYOWHSSA-N 261.409 3.621 0 50 CHAA CC1=NN(c2ccccc2)[C@H](c2ccc(O)cc2)C1 238709 KKGSUJWKGISZNR-INIZCTEOSA-N 252.317 3.720 0 50 CHAA CC(C)COC(=O)Oc1ccc(Br)cc1 276818 BJLRPRWZWOGQSZ-UHFFFAOYSA-N 273.126 3.621 0 50 CHAA Cc1nc(Cl)c2c3c(sc2n1)C[C@@H](C)CC3 332982 DNHPYCAMLHXYLU-LURJTMIESA-N 252.770 3.778 0 50 CHAA Cc1ccc(Cl)cc1NC(=O)Oc1cccnc1 395365 MDBFVYDXNACJJX-UHFFFAOYSA-N 262.696 3.654 0 50 CHAA CCOc1ccc([C@H](C)NC(=O)c2ccccc2F)cc1 451041 XLGIOEOCWDKVTO-LBPRGKRZSA-N 287.334 3.715 0 50 CHAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2F)o1 473514 LWWNGDLMYPIVRK-UHFFFAOYSA-N 253.660 3.633 0 50 CHAA C[C@@H]1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 1752701 LFJDBIDXSCFLKB-SNVBAGLBSA-N 286.297 3.969 0 50 CHAA C[C@@H](O)c1nc2ccccc2n1CCCc1ccccc1 1926767 IVWHLLSCQUBJRK-CQSZACIVSA-N 280.371 3.722 0 50 CHAA CCc1ccc([C@@H]2C[C@H](C(F)F)n3nccc3N2)cc1 2784987 HJRNFCBDDVTUEI-QWHCGFSZSA-N 277.318 3.809 0 50 CHAA Cc1cccc([C@H](O)c2ccc(F)c(Cl)c2)c1 4242505 XKMYQLDNGMBQFK-AWEZNQCLSA-N 250.700 3.869 0 50 CHAA COc1ccc(C2=NO[C@H](c3ccc(OC)cc3)C2)cc1 4963979 DIMSUUHVHWLUDT-KRWDZBQOSA-N 283.327 3.570 0 50 CHAA CC(C)=C(N(C)c1ccccc1)n1nnc2ccccc21 5631436 DPIZDAZFEKNENL-UHFFFAOYSA-N 278.359 3.776 0 50 CHAA CCO[C@@]1(C(F)(F)F)C=C(Cl)c2ccccc2O1 6668630 FQLQONGRAGGLSW-NSHDSACASA-N 278.657 3.954 0 50 CHAA O=C(C1CC1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 12073826 JOUIGRDBALBDGJ-CYBMUJFWSA-N 293.357 3.546 0 50 CHAA Clc1ccccc1Oc1ncc(Br)cn1 16696655 XSNINFUWANOXMA-UHFFFAOYSA-N 285.528 3.685 0 50 CHAA Nc1cc(F)ccc1Oc1ccccc1Br 19869304 RJEAZJFCAPLCCR-UHFFFAOYSA-N 282.112 3.963 0 50 CHAA CC(C)O[P@@]1(=O)CCC[P@](=O)(OC(C)C)C1 22016545 SAGBJQGVGFVEAC-HOTGVXAUSA-N 268.230 3.754 0 50 CHAA Brc1cccc2c1CN(Cc1ccccc1)C2 64034452 PXCBVDGJELFHKH-UHFFFAOYSA-N 288.188 3.965 0 50 CHAA CC(C)NC(=O)c1ccc(Br)c2ccccc12 85477331 UIKDFYLOBJKGHT-UHFFFAOYSA-N 292.176 3.741 0 50 CHAA in-vitro COCCOc1ccc(-c2ccc3ncccc3c2)cc1 96148776 MNDQVQJTTGMMRL-UHFFFAOYSA-N 279.339 3.927 0 50 CHAA Clc1cnc(NCc2ccccn2)c(Br)c1 162770661 ZKNDLLJMYXMBCQ-UHFFFAOYSA-N 298.571 3.505 0 50 CHAA Fc1ccc(-c2nc(-c3cnccn3)cs2)cc1F 225457084 UWSVENQCANPHIT-UHFFFAOYSA-N 275.283 3.545 0 50 CHAA C[C@H](c1ccc(-c2cncc(C(C)(C)O)c2)cc1)N(C)C 426369820 AHSWTZMMOFBVOM-CYBMUJFWSA-N 284.403 3.599 0 50 CHAA Clc1ccccc1CCN[C@H](C1CCC1)[C@@H]1CCOC1 924854135 QXKLPDPOIQIOEX-NVXWUHKLSA-N 293.838 3.677 0 50 CHAA CCCSCc1nnc2sc(-c3cccs3)nn12 1776110990 GBANXYNNQOVKOA-UHFFFAOYSA-N 296.446 3.558 0 50 CHAA C[C@H]1[C@@H]2CCCC[C@H]2[C@@H](C)N1C(=O)c1ccccc1 2325875071 FMSWYRXIKKMBGO-XRGAULLZSA-N 257.377 3.726 0 50 CHAA Cc1ccc2oc(-c3ccccc3F)c(O)c(=O)c2c1 115249 SRGISZMLULLRBT-UHFFFAOYSA-N 270.259 3.613 0 50 CHAA O=C1C[C@H](c2cccnc2)c2c(ccc3ccccc23)N1 196083 AATDNBQJIGRWJB-OAHLLOKOSA-N 274.323 3.709 0 50 CHAA CCCN(CCC)C(=O)Nc1cccc(Cl)c1 395116 BJRYHLJYGXKHCN-UHFFFAOYSA-N 254.761 3.994 0 50 CHAA CCC(CC)C(=O)N1c2ccc(F)cc2CC[C@@H]1C 442255 BAYXOKMAYNTURN-NSHDSACASA-N 263.356 3.930 0 50 CHAA CNc1ccc(Br)cc1[C@H](O)c1ccccc1 510185 UANNCZVAVVEVCB-CQSZACIVSA-N 292.176 3.573 0 50 CHAA CO[C@@H](C)c1ccc(-c2ccc(CN(C)C)cc2CO)cc1 2356136260 MOZYMEMYWNACKN-AWEZNQCLSA-N 299.414 3.615 0 50 CHAA CCN(CC)CCCOc1ccc(Br)cc1 2494416 MCQAEACYTGYCHC-UHFFFAOYSA-N 286.213 3.560 0 50 CHAA C[C@@H](CCc1ccccc1)N[C@H](C)CCCC(C)(C)O 2499331 UXDWWQJZZSFTDA-CVEARBPZSA-N 277.452 3.927 0 50 CHAA Cc1nn2cccnc2c1-c1ccccc1OCC(C)C 2356170892 AIAHKULGBFZSCB-UHFFFAOYSA-N 281.359 3.740 0 50 CHAA CN(CC(=O)Nc1ccc(F)c(Cl)c1)C1CCCCC1 3439285 CZQOOMWYHYUSME-UHFFFAOYSA-N 298.789 3.682 0 50 CHAA O=C1Cc2ccccc2[C@H](c2cccc(Cl)c2Cl)N1 4011599 GUUCZBQLEXBBCZ-OAHLLOKOSA-N 292.165 3.755 0 50 CHAA C[C@H](Oc1ccccc1)C(=O)NC1CCCCCCC1 4700899 HBDAXRJUCIFMBC-AWEZNQCLSA-N 275.392 3.683 0 50 CHAA CC(C)Oc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 6704003 SNMNXNRVFBKWIF-CQSZACIVSA-N 283.371 3.965 0 50 CHAA COc1cccc([C@H]2C[C@H](C(F)F)n3nc(C)cc3N2)c1 2782788 BZSSGLDTIRUCRE-CHWSQXEVSA-N 293.317 3.563 0 50 CHAA CCc1c(C)oc2c(Cl)cc(Cl)cc2c1=O 71772790 CXSZHYLOTDWHQE-UHFFFAOYSA-N 257.116 3.971 0 50 CHAA Cc1cccc(CSCCCNC(=O)[C@H]2CC23CC3)c1 97213077 XYWIGOWTWKVFHK-OAHLLOKOSA-N 289.444 3.535 0 50 CHAA C=CC(=O)N[C@@H]1CCCOc2c1ccc(Cl)c2Cl 1776000326 XJWSMDQIGOSHBF-SNVBAGLBSA-N 286.158 3.509 0 50 CHAA OCc1cccc(NCc2cc(Cl)cc3cccnc23)c1 190997465 SFFLWYRWVMOVKV-UHFFFAOYSA-N 298.773 3.993 0 50 CHAA C[C@@H](c1nc2ccccc2s1)N(C)CCc1ccncc1 195347990 VKAJRTWNGWUBSI-ZDUSSCGKSA-N 297.427 3.927 0 50 CHAA C[C@@H](NC(=O)c1cccnc1)c1ccc(C(C)(C)C)cc1 12383690 LSLGWWNUFWWYPC-CYBMUJFWSA-N 282.387 3.870 0 50 CHAA COc1ccc(-c2nc(C3CCCCC3)no2)cc1 13894504 VLWDCKAPEGKTFL-UHFFFAOYSA-N 258.321 3.793 0 50 CHAA Cc1cccc(-c2cncc(OCC(C)C)n2)c1C 1239715224 DULLDBHALFSMEY-UHFFFAOYSA-N 256.349 3.795 0 50 CHAA CC(C)CSc1cncc(OC(=O)OCC2CC2)c1 2325782959 PNBTVGPJQLCREN-UHFFFAOYSA-N 281.377 3.755 0 50 CHAA Cc1ccc2nonc2c1-c1cccc(C2(O)CCC2)c1 2325872240 OFFMEZGQPZDHQB-UHFFFAOYSA-N 280.327 3.570 0 50 CHAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O 105162 WQXUUMUOERZZAE-UHFFFAOYSA-N 272.087 3.655 0 50 CHAA in-vitro CCOC(=O)Cc1csc(-c2ccc(Cl)cc2)n1 113816 VTDNBASRFGRNAV-UHFFFAOYSA-N 281.764 3.569 0 50 CHAA Cc1cc(Cl)c2cccc(Br)c2n1 247826 SDVHWORPDUOWDV-UHFFFAOYSA-N 256.530 3.959 0 50 CHAA in-vitro COc1cccc(CNC2C3CC4CC(C3)CC2C4)c1 293135 DLMHBXXOSGOWSQ-UHFFFAOYSA-N 271.404 3.610 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)NC1CCCCC1 303676 MQVKUNLARYWIKN-UHFFFAOYSA-N 284.359 3.713 0 50 CHAA COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C)cc2)c1 451081 FSGYCYFAWUZTHO-CYBMUJFWSA-N 299.370 3.503 0 50 CHAA CSc1ccccc1NC(=O)c1ccc(F)cc1 581756 UMDRLBPMDRZCAQ-UHFFFAOYSA-N 261.321 3.800 0 50 CHAA CCCOc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1 2995357 QGQSMBLIORNJDN-UHFFFAOYSA-N 298.386 3.794 0 50 CHAA O[C@]1(c2ccccc2)CCC[C@H](NCCc2ccccc2)C1 3080590 QMHZMMJDSLLMCF-VQTJNVASSA-N 295.426 3.649 0 50 CHAA O=C1CC[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 3127960 CHBGCZKQJQWZDP-HJZRJOMTSA-N 260.336 3.873 0 50 CHAA O=Cc1ccccc1OCCOc1cccc2cccnc12 4841013 PQPTYXCABVNIFH-UHFFFAOYSA-N 293.322 3.505 0 50 CHAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 6699859 JOEVFDUHOOUYGG-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA Cc1ccc2c(CC(=O)NC3CCCCC3)coc2c1 6702791 DYSVIZYMRJUUPX-UHFFFAOYSA-N 271.360 3.733 0 50 CHAA CC(C)(C)OC(=O)n1ncc2c(Br)cccc21 30678552 OFVPGIHEBLOESV-UHFFFAOYSA-N 297.152 3.582 0 50 CHAA in-vitro Cc1nc(C(=O)N(Cc2ccsc2)CC(C)C)cs1 55226175 LCPGQLBXKNOEHA-UHFFFAOYSA-N 294.445 3.811 0 50 CHAA CCN1C(=O)c2cc(Cl)ccc2N[C@@H]1c1ccccc1 71771440 ILPNRJRETXVUBB-HNNXBMFYSA-N 286.762 3.926 0 50 CHAA Cc1ccccc1CC(=O)Nc1ccc(-c2cnco2)cc1 133173263 VUSRWZGYIUXZNO-UHFFFAOYSA-N 292.338 3.831 0 50 CHAA in-vitro CC(C)(C)OC(=O)C1(Cc2ccc(Cl)c(N)c2)CC1 149121165 HCPAEBUNNWYDHD-UHFFFAOYSA-N 281.783 3.587 0 50 CHAA CCc1noc(CC)c1Cc1nc(-c2ccc(C)cc2)no1 176479220 ZVCPJHIGEMVZDU-UHFFFAOYSA-N 297.358 3.749 0 50 CHAA O=C(CC[C@H]1CCOC1)Nc1ccccc1-c1ccncc1 177343879 RCKOMJDFDLDTIQ-AWEZNQCLSA-N 296.370 3.504 0 50 CHAA COc1ccc(Cl)cc1CN(C)CC[C@H]1CC1(F)F 670446033 VRKMCCZRQMLCIX-NSHDSACASA-N 289.753 3.826 0 50 CHAA CSC[C@H](C)c1nc([C@@H]2CC(C)(C)OC2(C)C)no1 1616041352 PEZQTVIWAGJICS-UWVGGRQHSA-N 284.425 3.597 0 50 CHAA O[C@@H]1CCC[C@]12CCCN(CCCCc1ccccc1)C2 1704326606 JCIBSGOOXMEZBA-RTBURBONSA-N 287.447 3.636 0 50 CHAA Cc1[nH]c2ccccc2c1NC(=O)CC1CCCC1 1875270385 CRKBOEKVEPYJLV-UHFFFAOYSA-N 256.349 3.995 0 50 CHAA COc1cc(NC(=O)c2c(C)cccc2OC)c(C)cc1C 1875274362 VMNNRZWEJBTSOJ-UHFFFAOYSA-N 299.370 3.881 0 50 CHAA c1ccc([C@@H]2C[C@H]2c2ccc(NC[C@H]3CCCO3)nc2)cc1 1875304631 PWQHGHMLESNHKF-SQNIBIBYSA-N 294.398 3.944 0 50 CHAA COc1ccc([C@H](C)C(=O)Nc2ncc(C)s2)c(C)c1 2325789671 FGZYYDDHVBRIQM-NSHDSACASA-N 290.388 3.511 0 50 CHAA C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2Br)C1 29265 UBEUGGBRYKZSOF-QWRGUYRKSA-N 296.208 3.567 0 50 CHAA Cc1nn(C)c(C)c1Sc1ccc(Br)cc1 83108 OBAPCALKAKTEGI-UHFFFAOYSA-N 297.221 3.951 0 50 CHAA CCOC(COc1ccc(Cl)cc1Cl)OCC 163043 RXEDUFZDANCCBS-UHFFFAOYSA-N 279.163 3.771 0 50 CHAA O=C(Nc1ccccc1F)c1ccccc1Br 299744 YKTPNKKXQYCFAB-UHFFFAOYSA-N 294.123 3.841 0 50 CHAA Cc1c(Cl)cccc1NS(=O)(=O)c1cccs1 378909 GCLGQPXRMYSZAZ-UHFFFAOYSA-N 287.793 3.511 0 50 CHAA Cc1c(Cl)cccc1-n1c(C)nc2ccccc2c1=O 409841 MCCICLHYQKULJG-UHFFFAOYSA-N 284.746 3.656 0 50 CHAA Cc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 2568850 WAWUISYKAPVPKW-UHFFFAOYSA-N 268.341 3.857 0 50 CHAA COc1ccccc1OCCCCCc1c(C)n[nH]c1C 2880305 RLBDOCZNVOPWMH-UHFFFAOYSA-N 288.391 3.827 0 50 CHAA COc1ccc(-c2[nH]c3ccccc3c2C=O)cc1 3675784 QIMWZVMNUAWWSJ-UHFFFAOYSA-N 251.285 3.656 0 50 CHAA in-vivo C[C@H](NC1CCCCC1)[C@@H](O)C12CC3CC(CC(C3)C1)C2 4363345 QHPUFCJLHPLOQB-GBGSKMMNSA-N 291.479 3.875 0 50 CHAA CCOc1ccccc1C(=O)Nc1cc(F)ccc1F 4820868 VIHAXHBSQRXIQH-UHFFFAOYSA-N 277.270 3.616 0 50 CHAA COc1ccc(C)cc1NC(=O)Nc1cc(C)cc(C)n1 6699706 BBOKOVCISIEYFQ-UHFFFAOYSA-N 285.347 3.659 0 50 CHAA Oc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1 22205919 WGSZIUCQMYNCGX-UHFFFAOYSA-N 299.355 3.648 0 50 CHAA O=C(O)c1cccc(Nc2nc(-c3cccnc3)cs2)c1 88590 GYBUNGLVJFAWIE-UHFFFAOYSA-N 297.339 3.647 0 50 CHAA COc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1 35779 YBOFRTWITLNSGS-UHFFFAOYSA-N 279.295 3.609 0 50 CHAA biogenic CC[C@H](NC(=O)c1cccn1C1CC1)c1cccs1 180833138 XTFGMGDPZZMOAH-LBPRGKRZSA-N 274.389 3.766 0 50 CHAA CCn1c([C@@H]2C[C@H]2c2ccc(C)cc2)n[nH]c1=S 8339810 GUVZGKRXASSIMU-NWDGAFQWSA-N 259.378 3.540 0 50 CHAA CSc1ccc(Oc2cc(Cl)ncn2)cc1 70159290 CBKOCWZPJOLIKH-UHFFFAOYSA-N 252.726 3.644 0 50 CHAA c1ccc2c(C[C@@H]3NCCC4=C3CCCC4)c[nH]c2c1 44125796 OLRDBOUBFDLTEI-SFHVURJKSA-N 266.388 3.943 0 50 CHAA Nc1c(Cl)cc(Cl)c(Cl)c1Br 40571384 RMGNBGBWXYMMCG-UHFFFAOYSA-N 275.360 3.992 0 50 CHAA COC(=O)c1ccc2c(c1)nc(C)n2C1CCCCC1 95496064 YUKWTOPVZFBPIA-UHFFFAOYSA-N 272.348 3.637 0 50 CHAA COCCN(C)C[C@H]1CC1(c1ccccc1)c1ccccc1 230562075 GYGHYNOHVSRLMP-LJQANCHMSA-N 295.426 3.571 0 50 CHAA C[C@H]1CCCCN(C(=O)c2ccc3ncsc3c2)C1 184387321 QZRZVSNCCADEPI-NSHDSACASA-N 274.389 3.559 0 50 CHAA Cc1ccccc1N1CCC(N[C@H](C)c2cccnc2)CC1 534661902 NGNLANXPJMIQIU-MRXNPFEDSA-N 295.430 3.710 0 50 CHAA C[C@@H](NCc1cc(F)ccc1-n1cccn1)C1=CCCCC1 952976526 SMBDTUMCGRUZKU-CQSZACIVSA-N 299.393 3.990 0 50 CHAA Cc1occc1-c1nnc(S[C@H](C)C[C@@H]2CCOC2)o1 1775990903 IAOPRGAAKDAIKX-KOLCDFICSA-N 294.376 3.545 0 50 CHAA CC(C)(C)OC(=O)N1CCCC[C@@H]1Cc1ccc(O)cc1 1475777307 RFTRQNIFYHIYKX-CQSZACIVSA-N 291.391 3.724 0 50 CHAA CN(CC[C@H]1CCCCO1)c1nccc2ccccc12 1506397564 WFEADDIHGAOZBU-OAHLLOKOSA-N 270.376 3.630 0 50 CHAA CCOc1ccc([C@@H](CC)Nc2cncc(C)n2)cc1 1529104322 NRAWJOQHHWTHRS-OAHLLOKOSA-N 271.364 3.747 0 50 CHAA CC(=O)c1ccc(-c2ccc3sc(C)nc3c2)nc1 1875250407 WOEBUSGITIDNLR-UHFFFAOYSA-N 268.341 3.869 0 50 CHAA Cc1nc(C)c(Cn2ccnc2-c2cccs2)s1 707901830 VBAVMQFYVAIZRK-UHFFFAOYSA-N 275.402 3.733 0 50 CHAA CNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 15356896 ROSYLRWBBAMJHH-UHFFFAOYSA-N 255.239 3.685 0 50 CHAA CCCOc1ccc(NC(=O)C(C)C)c2cccnc12 15840995 FUUDZEXROKESAU-UHFFFAOYSA-N 272.348 3.618 0 50 CHAA CC(C)n1nc(-c2ccco2)cc1NC(=O)[C@@H]1CC12CCC2 684096887 TVLXMVXAKZMQPJ-LBPRGKRZSA-N 299.374 3.853 0 50 CHAA CSc1cccc(NC(=O)N2CCCC[C@@H]2C)c1 400408 HWDOUOJKKLQTBE-NSHDSACASA-N 264.394 3.815 0 50 CHAA CCc1ccc(CCC(=O)NC2CCCCC2)cc1 10335322 MAKCQUTWPYZPRQ-UHFFFAOYSA-N 259.393 3.631 0 50 CHAA CC(C)=CCCc1nc(-c2ccccc2)nn1[C@@H]1CCOC1 2100539651 ROJDMKCVDHVLCJ-MRXNPFEDSA-N 297.402 3.805 0 50 CHAA CCn1c2c(c3cc(Br)ccc31)CCCC2=O 131440 LWUSBZMAVPMLMR-UHFFFAOYSA-N 292.176 3.943 0 50 CHAA COc1ccc([C@H]2N=C(c3ccccc3)C(C)(C)N2O)cc1 275545 UKIBVZMINPNSNM-KRWDZBQOSA-N 296.370 3.667 0 50 CHAA CC[C@@H]1C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1 376940 FVNKTZFGKSBVOK-GJZGRUSLSA-N 286.371 3.830 0 50 CHAA COc1cc(NC(=O)CCC2CCCC2)cc(OC)c1 618418 VERCLPRFGIXIET-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA Cc1cccc(-c2noc(Cc3ccccc3)n2)c1 859146 RHGBKNSWHZSNCN-UHFFFAOYSA-N 250.301 3.636 0 50 CHAA CC(=O)c1ccc(OC(=O)Nc2cccc(F)c2)cc1 2173679 ALACGXBKWFKDIQ-UHFFFAOYSA-N 273.263 3.639 0 50 CHAA CC(C)(C)OC(=O)c1ccc(F)c(Br)c1 2383973 MUGCZCJMBJFCIX-UHFFFAOYSA-N 275.117 3.544 0 50 CHAA in-vitro CCCCN(CCCC)C(=O)c1ccccc1F 2742912 OQMGKPHQKMBSLF-UHFFFAOYSA-N 251.345 3.868 0 50 CHAA C[C@@H]1CCc2nc(NC(=O)Cc3cccs3)sc2C1 2841221 KQPCZFONEGBNHT-SECBINFHSA-N 292.429 3.511 0 50 CHAA OC(c1ccncc1)(c1ccc(F)cc1)c1ccc(F)cc1 4625184 FIRJUHCHNOCQQB-UHFFFAOYSA-N 297.304 3.644 0 50 CHAA COc1ccccc1CN[C@H]1CCCc2ccccc21 4817056 NKUSQXVRDAGVMH-KRWDZBQOSA-N 267.372 3.862 0 50 CHAA CC(=O)Nc1ccc(OCCCc2ccccc2)cc1 8723230 CABYPDOVXIJHSE-UHFFFAOYSA-N 269.344 3.657 0 50 CHAA CCN(CC)CCN(C)C/C(Cl)=C/c1ccccc1 22455567 SUFIXRIXIQZMOZ-SSZFMOIBSA-N 280.843 3.540 0 50 CHAA O=[N+]([O-])/C=C\c1ccc(-c2ccc(Br)cc2)o1 31776076 XNSSMTISCNZTBR-FPLPWBNLSA-N 294.104 3.957 0 50 CHAA COc1ccc(Cn2ccnc2-c2coc(C(C)C)n2)cc1 67955535 QVSLNCBESMUTOC-UHFFFAOYSA-N 297.358 3.718 0 50 CHAA Cc1cc(OCc2ccccc2)ncc1Br 90413433 WMUZAUDQWAGJKI-UHFFFAOYSA-N 278.149 3.732 0 50 CHAA in-vitro Cc1ccc2c(C)c(-c3nc([C@@H]4CCOC4)no3)oc2c1 96153379 MDSAEADVAFNHTN-LLVKDONJSA-N 284.315 3.604 0 50 CHAA COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 101003283 AHINMLWQRAQVPW-DDUZABMNSA-N 287.403 3.640 0 50 CHAA CCC(CC)Nc1ccc(Cl)c(C[S@@](C)=O)c1 132982312 DTIAQOIQMQXLTA-KRWDZBQOSA-N 273.829 3.819 0 50 CHAA C[C@@H](c1cccnc1)N(C)CCCc1ccc2c(c1)CCO2 192638743 WLAAFASTAUJKAT-HNNXBMFYSA-N 296.414 3.642 0 50 CHAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2C1 239165246 NTOILMVFBNUTNC-WQVCFCJDSA-N 293.366 3.765 0 50 CHAA C[C@H]1CCC[C@@H](C)CN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 240668556 HNKLYJHMPJWWDI-OLMNGRFOSA-N 263.425 3.850 0 50 CHAA C[C@@H]1CN(C(=O)c2ccoc2)CC[C@@H]1c1ccccc1 336400508 PPDLPNKKKZHMLO-CJNGLKHVSA-N 269.344 3.545 0 50 CHAA Cc1ccccc1[C@H](C)Cc1nc(-c2ccco2)no1 551036045 IWPXFCSDHMBXHY-GFCCVEGCSA-N 268.316 3.984 0 50 CHAA CCc1ccc(CC)c(NC(=O)[C@@H]2C[C@@H](C)CCO2)c1 585081293 SXGWFTGTCACGRD-LRDDRELGSA-N 275.392 3.565 0 50 CHAA O=C(c1ccccc1C(F)F)N1CC[C@@H](C2CCC2)C1 1597395669 HLCHTNWIFMRYEI-GFCCVEGCSA-N 279.330 3.886 0 50 CHAA COC(=O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)c[nH]1 1875320906 ZOGXAVBQVNMJIA-UHFFFAOYSA-N 287.212 3.626 0 50 CHAA Cc1ccc2c(c1)N(C(=O)CCCC1CC1)CCCO2 2325737690 KHBFDLQYJPGSFE-UHFFFAOYSA-N 273.376 3.691 0 50 CHAA Cc1nc2c(C(=O)OC[C@]34CCCC[C@H]3C4)cccc2o1 2325823984 KMXARXJYDYYLLZ-YVEFUNNKSA-N 285.343 3.873 0 50 CHAA CCC[C@H](C)C(=O)Nc1cccc(Br)c1 30676 GVLNBCTVDISGDG-VIFPVBQESA-N 270.170 3.824 0 50 CHAA Cc1ccnc(Nc2nc(-c3cccnc3)cs2)c1 88711 JPOFCGIZOBPUSQ-UHFFFAOYSA-N 268.345 3.652 0 50 CHAA O=C(/C=C/c1ccccc1)Nc1ccc2ccccc2n1 284687 WKZHLRLMXLKBNK-JLHYYAGUSA-N 274.323 3.887 0 50 CHAA O=C(NCCc1ccccc1)Nc1cccc(Cl)c1 293179 NBSJGBXKNIJALD-UHFFFAOYSA-N 274.751 3.704 0 50 CHAA Cc1cc(C)n(C(=O)CSc2ccc(Cl)cc2)n1 314241 LNAYUIVOWNDPDJ-UHFFFAOYSA-N 280.780 3.586 0 50 CHAA COc1ccc(NC(=O)CC2CCCCC2)cc1OC 317070 UXDUMXDRYYYETD-UHFFFAOYSA-N 277.364 3.613 0 50 CHAA COc1ccccc1C(=O)Nc1ccc(C)c(C)c1 362103 CENWKDRFRAVJKF-UHFFFAOYSA-N 255.317 3.564 0 50 CHAA CCC(=O)Nc1c(-c2ccc(C)cc2)nc2ccccn12 373947 BMEVXHBKLABRSY-UHFFFAOYSA-N 279.343 3.658 0 50 CHAA COc1ccc(OC(=O)Nc2c(C)cccc2C)cc1 400241 GNSBANNXXMNDEG-UHFFFAOYSA-N 271.316 3.923 0 50 CHAA COc1ccc(CNC(=O)c2ccc3ccccc3c2)cc1 455432 MCONTZGYOCEBQV-UHFFFAOYSA-N 291.350 3.778 0 50 CHAA O=C(NCc1ccccc1F)c1csc2ccccc12 1053697 CXQKANHCJKNNSO-UHFFFAOYSA-N 285.343 3.970 0 50 CHAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2)c1C 2885226 LKMWDZNAUBXUOI-UHFFFAOYSA-N 289.400 3.721 0 50 CHAA COc1ccc(C(=O)Nc2ccc(C)c(C)c2)c(OC)c1 5547019 HKGCXLSSBANZQX-UHFFFAOYSA-N 285.343 3.573 0 50 CHAA CC(C)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1 5686024 NJSJUUVCEGAWOL-UHFFFAOYSA-N 251.333 3.936 0 50 CHAA CCN(CC)C(=S)SC1=C(O)CC(C)(C)CC1=O 6666754 AMXPYHCDRZCTHI-UHFFFAOYSA-N 287.450 3.505 0 50 CHAA Cc1c(Cl)cccc1NC(=O)NC1CCCC1 6698501 WFQPCJBZUISNQH-UHFFFAOYSA-N 252.745 3.713 0 50 CHAA CC[C@H]1CCCCN1C(=O)Nc1ccc(OC)cc1OC 6700469 CTMDMDPYYWJDEV-LBPRGKRZSA-N 292.379 3.500 0 50 CHAA CCC(=O)Nc1cc(-c2cn3ccc(C)cc3n2)ccc1C 6702206 UTHURCHAXJRUBC-UHFFFAOYSA-N 293.370 3.967 0 50 CHAA CCOc1ccc(NC(=O)NCc2ccccc2F)cc1 6730288 HKNGHZFIMWUUTK-UHFFFAOYSA-N 288.322 3.546 0 50 CHAA CCCN(CC1CC1)C(=S)Nc1ccccc1F 13518632 PSVXOFIJBYQNRL-UHFFFAOYSA-N 266.385 3.645 0 50 CHAA Cc1ccc2nc(NC[C@@H]3CCCOC3)cc(C)c2c1 55310744 NCHBUCVKACGPEG-AWEZNQCLSA-N 270.376 3.690 0 50 CHAA Clc1cccc(CN2CCSCC2)c1Cl 55543811 SKMSYHPVGVLGHN-UHFFFAOYSA-N 262.205 3.542 0 50 CHAA CCCNC(=O)c1ccccc1-c1cccc(C(C)=O)c1 67805728 DWIJABWCPDFLFH-UHFFFAOYSA-N 281.355 3.696 0 50 CHAA O=C(c1cccnc1)N1CCCC[C@@H]1c1ccc(F)cc1 77504648 APKUPJDGDPVGGK-MRXNPFEDSA-N 284.334 3.588 0 50 CHAA CCc1noc(Cc2c(C)[nH]c3c(C)ccc(C)c23)n1 95386668 IZCPDVMNHHQUFT-UHFFFAOYSA-N 269.348 3.629 0 50 CHAA O=C1CCCCCN1Cc1cc(F)cc(C(F)(F)F)c1 95506623 OQJIVVXSRXIZSD-UHFFFAOYSA-N 289.272 3.747 0 50 CHAA Cc1cc(C)c(-c2ncccc2C(=O)N2CCCC2)c(C)c1 97495580 FHJXEITZILOFPC-UHFFFAOYSA-N 294.398 3.910 0 50 CHAA Cc1nn([C@H]2CCCCO2)c2cc(Br)ccc12 118149120 GHUOWZCTVJNYLM-CYBMUJFWSA-N 295.180 3.806 0 50 CHAA in-vitro Cc1coc(-c2cc(NC(=O)c3cccn3C)ccc2C)n1 120737721 XDJWSLNLVNUQMP-UHFFFAOYSA-N 295.342 3.549 0 50 CHAA C[C@H](NC1CCOCC1)c1ccc(OC(C)(C)C)cc1 156811545 OMHSPALZVJDCKR-ZDUSSCGKSA-N 277.408 3.694 0 50 CHAA CC(=O)Nc1cccc(NCCCCCF)c1C 240555641 GWUPVGUVGLICQL-UHFFFAOYSA-N 252.333 3.505 0 50 CHAA CCCOc1c(F)ccc(Br)c1F 261493618 FZCJUELGKZMELB-UHFFFAOYSA-N 251.070 3.516 0 50 CHAA CC(C)[C@H](Oc1ccc(F)c(Cl)c1)C(=O)N1CCCC1 418791459 MUGYFEHYQJBWOG-AWEZNQCLSA-N 299.773 3.505 0 50 CHAA CC(C)[C@@H](NC(=O)N1CCCCCCC1)c1cccnc1 534647234 FMYRBWDAXIRBLC-MRXNPFEDSA-N 289.423 3.754 0 50 CHAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC(=C(F)F)CC1 585127307 WORRMRDRNDNBJG-WCFLWFBJSA-N 269.335 3.586 0 50 CHAA CN(CC[C@@H]1CCCCO1)c1ccc(-c2ccccc2)nn1 1704303401 IIYFUGJWROJKIZ-INIZCTEOSA-N 297.402 3.539 0 50 CHAA COc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)c(C)n1 2325775940 KBPXWBQMHHTJLU-CQSZACIVSA-N 298.169 3.787 0 50 CHAA Cc1ccc(Cl)c(OC(=O)[C@@H](C)c2cncc(F)c2)c1 2325865747 OORFYRYABRCDEN-JTQLQIEISA-N 293.725 3.892 0 50 CHAA O=C(Nc1cccc(Br)c1)c1cccs1 183315 OMPQRGPVKMSUBO-UHFFFAOYSA-N 282.162 3.763 0 50 CHAA Cc1nc(C)c(Br)c(C)c1Br 331091 IVFYLSYVJQNXFC-UHFFFAOYSA-N 278.975 3.532 0 50 CHAA Cc1cc2ncn(C(=O)Nc3ccccc3)c2cc1C 393642 PMGXHPXNDTWFPF-UHFFFAOYSA-N 265.316 3.733 0 50 CHAA CSc1nc2ccccc2c(=O)n1C1CCCCC1 424977 IWNOXYDFAMUXDF-UHFFFAOYSA-N 274.389 3.624 0 50 CHAA O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1 1807180 QZLPDBKEVWFQNF-UHFFFAOYSA-N 296.370 3.824 0 50 CHAA biogenic C[C@H](Oc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 4700913 XBSXNNWMBODDKJ-IWUURBKTSA-N 299.414 3.539 0 50 CHAA O=C(NCc1ccccc1F)c1ccc(F)cc1Cl 6260777 IIFZTRXQEVFLKH-UHFFFAOYSA-N 281.689 3.548 0 50 CHAA CCOc1ccc(NC(=O)c2c(C)coc2C)cc1 9764028 ZNJMESHBDRZRMI-UHFFFAOYSA-N 259.305 3.547 0 50 CHAA CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1C 13325674 NLIVDTSGYIAASM-UHFFFAOYSA-N 278.739 3.760 0 50 CHAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)C(C)(C)C 13744465 ACFCZYMVGMRHNV-GFCCVEGCSA-N 286.375 3.814 0 50 CHAA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ncc(C)s1 13744736 SMRNNKYFPFMGKF-ZDUSSCGKSA-N 290.388 3.556 0 50 CHAA Cc1nsc2c1[C@@H](c1nc(C(C)C)cs1)CC(=O)N2 65422338 QJZOEJASXRMIGC-QMMMGPOBSA-N 293.417 3.506 0 50 CHAA COc1cc(CN(C)Cc2sccc2C)cc(F)c1O 67850294 YZFYUKDCYRIUTA-UHFFFAOYSA-N 295.379 3.542 0 50 CHAA Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C=CCCCC[C@@H]21 100107597 RNYCSAMRETXICK-IJEWVQPXSA-N 255.361 3.926 0 50 CHAA aggregator CCOc1ccccc1-c1nc(-c2cnn(C)c2)cs1 153519300 PQEMRXBPCVAXFO-UHFFFAOYSA-N 285.372 3.609 0 50 CHAA c1ccc(-n2cncc2-c2nnc(-c3cccs3)o2)cc1 170127530 XSZHYGNOTDKFIA-UHFFFAOYSA-N 294.339 3.651 0 50 CHAA Nc1ncccc1CN1CCCCC[C@H]1c1cccc(F)c1 215128655 AWNUNOMNQZSAMF-KRWDZBQOSA-N 299.393 3.920 0 50 CHAA C[C@H](NC1CCC(N)CC1)c1cccc(Cl)c1Cl 235495305 ALASNMWTRFVPSO-WHXUTIOJSA-N 287.234 3.914 0 50 CHAA O=C(NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12)C12CC3CC(CC(C3)C1)C2 244691011 JAZKDACWVNPJNO-LPTPTTBNSA-N 299.458 3.611 0 50 CHAA C[C@@H]1CCN(C(=O)C[C@@H]2C=CCC2)[C@H](c2ccco2)C1 245289972 GKVDODOCCRFVJS-KFWWJZLASA-N 273.376 3.936 0 50 CHAA c1ccc(CN2C[C@@H]3[C@@H](C[C@H]3c3ccccc3)C2)cc1 585138537 ZBAUXQDRYYCZQY-GBESFXJTSA-N 263.384 3.922 0 50 CHAA O=C([C@@H]1CCCC2(CC2)C1)N1CC[C@@H](C2CCCC2)C1 616375231 ICZDWTJYALITNR-HZPDHXFCSA-N 275.436 3.996 0 50 CHAA O=C(CC12CC3CC(CC(C3)C1)C2)NCCc1ccoc1 1875332908 QFQFQHXFRVYFMN-UHFFFAOYSA-N 287.403 3.545 0 50 CHAA Cc1sccc1NC(=O)c1cncc2sccc12 2325854817 WLMDJAGSIYDQTF-UHFFFAOYSA-N 274.370 3.919 0 50 CHAA Cc1nc(N[C@H]2C[C@H](OCc3ccccc3)C2)nc(C)c1C 2356139375 WVCFSNSBPIWXJP-QAQDUYKDSA-N 297.402 3.562 0 50 CHAA CO[C@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)cc1 2356158234 ZQBWJFBCBYHXAF-CQSZACIVSA-N 293.370 3.647 0 50 CHAA COc1ccc([C@@H]2NN=C(c3ccc(C)cc3)S2)cc1 133904 WHIKUWRYYARDGQ-MRXNPFEDSA-N 284.384 3.700 0 50 CHAA Cc1ccccc1OCC(=O)Nc1ccc(OC(C)C)cc1 144458 BVZXWLMBFTWJLQ-UHFFFAOYSA-N 299.370 3.800 0 50 CHAA CC[C@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1ccc(Cl)cc1 226618 BACBEVFAACTKOF-VXGBXAGGSA-N 280.751 3.559 0 50 CHAA C[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1 247756 KDVVPULXYNGHFJ-ZDUSSCGKSA-N 279.339 3.794 0 50 CHAA Cc1ccc(-n2c(S)nnc2-c2cccs2)c(C)c1 314434 UUXNCFHAIQTBSZ-UHFFFAOYSA-N 287.413 3.901 0 50 CHAA CN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 443069 RQVQITQNOQXRBG-UHFFFAOYSA-N 291.350 3.882 0 50 CHAA Cc1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1 447175 VXWPOLIIBOMEDN-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA Cc1ccc(NCCC(=O)c2cccs2)cc1F 2519808 UYAHQSZUTIMBRR-UHFFFAOYSA-N 263.337 3.881 0 50 CHAA CCc1ccccc1NC(=O)/C=C/c1cccs1 2708262 ZNFUCGHVLXJKPB-MDZDMXLPSA-N 257.358 3.962 0 50 CHAA CC(=O)c1ccccc1OCCCCN1CCC[C@H](C)C1 4842953 AVKLNQVDROXZTN-HNNXBMFYSA-N 289.419 3.780 0 50 CHAA Cc1ccc(OCCN2CCCCCC2)c(Cl)c1 4978694 JVCQCNASASCCSP-UHFFFAOYSA-N 267.800 3.903 0 50 CHAA COc1ccc(CN2CCCCC2)c2ccccc12 4988842 HFYBDDDEZYARMF-UHFFFAOYSA-N 255.361 3.834 0 50 CHAA COc1ccc(C(=O)Nc2cccc(SC)c2)cc1C 14292015 XVLHUNYGNXAAHM-UHFFFAOYSA-N 287.384 3.978 0 50 CHAA CCOC(=O)c1cccc2c(Br)cccc12 40545956 YEHJJJISRDQDER-UHFFFAOYSA-N 279.133 3.779 0 50 CHAA in-vitro CN(CCCSc1ccccc1)Cc1ccoc1 55196215 SWBKUCULDVSESI-UHFFFAOYSA-N 261.390 3.894 0 50 CHAA Cc1ccc(-c2ccc(-c3nnc(N)s3)cc2)cc1 65337200 FRSLWDFUGLTQLL-UHFFFAOYSA-N 267.357 3.763 0 50 CHAA Clc1ccc(-c2cccc(-n3cnnc3)c2)s1 67946225 DGQYLHQGWFRKPQ-UHFFFAOYSA-N 261.737 3.649 0 50 CHAA FC(F)(F)c1nc2c(Br)cccc2o1 71790253 MHXHEGALWVDEIZ-UHFFFAOYSA-N 266.016 3.609 0 50 CHAA Cc1ccc(-c2cccc([C@H](C)N3CCCC3)c2)nn1 97572251 GVFBJPKGLCKKBU-AWEZNQCLSA-N 267.376 3.609 0 50 CHAA COCN(C[Si](C)(C)C)[C@H](C)c1ccccc1 169746982 FRQGYHCIEIDEAD-CYBMUJFWSA-N 251.446 3.531 0 50 CHAA in-vitro Cc1oc(C(C)C)nc1C(=O)N1CC(C)(C)[C@@H]1C(C)C 294009811 SMDDBJKXZJGASH-ZDUSSCGKSA-N 278.396 3.613 0 50 CHAA Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1 1253780886 KCRYDDZEZBCVTG-UHFFFAOYSA-N 271.707 3.760 0 50 CHAA C[C@@]12C[C@@H]1CN(Cc1nc(-c3ccccc3)cs1)C2 1772810471 ICNPKMIETVVETR-CJNGLKHVSA-N 270.401 3.652 0 50 CHAA OCCc1ccc(-c2ccccc2C(F)(F)F)s1 1875354273 SOBPOGMCZHNEPJ-UHFFFAOYSA-N 272.291 3.969 0 50 CHAA O=C(O)Cn1ccc2cc(-c3ccccc3F)ccc21 1875359873 RWHHJNQTWOSDIO-UHFFFAOYSA-N 269.275 3.532 0 50 CHAA C[C@@H]1C[C@@H]1CN(C)C(=O)c1cc2c(s1)CC(C)(C)C2 2325873776 SWEYEDKILHIWHS-ZYHUDNBSSA-N 277.433 3.601 0 50 CHAA COc1ccc2c(c1)CN(c1ccc(C)cc1C)CO2 99892 UWGIZHWVBXDYHD-UHFFFAOYSA-N 269.344 3.669 0 50 CHAA CCN(C(=O)Cc1ccccc1)c1ccccc1C 247494 NANVATSOBMREON-UHFFFAOYSA-N 253.345 3.591 0 50 CHAA CC(=O)c1cc(Cl)ccc1OC(=O)c1cccc(F)c1 265351 YRNHRQRDBOAYKN-UHFFFAOYSA-N 292.693 3.901 0 50 CHAA Cc1cc(Br)c(F)c(Br)c1 312606 SRXPLJYKMAEZKI-UHFFFAOYSA-N 267.923 3.659 0 50 CHAA O=C(O)CCSc1nc2ccccc2n1-c1ccccc1 331589 HFLGGTJGUAXRRC-UHFFFAOYSA-N 298.367 3.592 0 50 CHAA CCc1ccc([C@H](C)NC(=O)Cc2ccc(F)cc2)cc1 371024 WWLHHWWNMRIGDN-ZDUSSCGKSA-N 285.362 3.808 0 50 CHAA Clc1ccccc1OCCn1cnc2ccccc21 377405 ZVOXLAMBONAQPC-UHFFFAOYSA-N 272.735 3.769 0 50 CHAA Cc1ccc(C(=O)NCc2ccc(F)cc2)c(Cl)c1 458378 JSAZBXDGCQCBAV-UHFFFAOYSA-N 277.726 3.718 0 50 CHAA Cc1c(Cl)cccc1NC(=S)N[C@H](C)[C@@H]1CCCO1 610885 RUSITCCXIASVBN-MFKMUULPSA-N 298.839 3.502 0 50 CHAA COc1ccccc1[C@@H]1C[C@@H](C(F)F)n2nc(C)cc2N1 2783766 MNZIIUKZQPBOLD-RYUDHWBXSA-N 293.317 3.563 0 50 CHAA CCn1c2ccccc2c2cc(CN[C@@H](C)COC)ccc21 4008056 XTHWYVUJHXFKLK-AWEZNQCLSA-N 296.414 3.939 0 50 CHAA O=C(NC1CCCCC1)N[C@@H]1CCCc2ccccc21 6229557 VSFFAVKICNPBPW-MRXNPFEDSA-N 272.392 3.696 0 50 CHAA Cc1ccc2[nH]cc(CCNC(=O)C3CCCCC3)c2c1 6677895 CURABURYRASTKY-UHFFFAOYSA-N 284.403 3.715 0 50 CHAA Cc1ccnc(NC(=O)Nc2cccc(Cl)c2C)c1 6715361 SAZCGPCATPNVOE-UHFFFAOYSA-N 275.739 3.996 0 50 CHAA O=C(COc1ccc(F)c(Cl)c1)N1CCCCCCC1 6730803 RRZHYLMAYHRRKM-UHFFFAOYSA-N 299.773 3.651 0 50 CHAA CCCCN(C)[C@@H]1CCC(=O)N(CC2CCCCC2)CC1 11784219 GJCZBCMHZFAEKW-QGZVFWFLSA-N 294.483 3.680 0 50 CHAA C[C@@H](Oc1ccccc1Cl)C(=O)N1CCCCCC1 12380384 DNGLQOYGRNLACI-GFCCVEGCSA-N 281.783 3.510 0 50 CHAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)c2cc(C)on2)cc1 13329109 APRHFYORWSIPMP-YPMHNXCESA-N 286.375 3.988 0 50 CHAA Cc1cc(O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)ccc1Cl 13329813 JRTHKRXNYCJFRD-YPMHNXCESA-N 295.810 3.674 0 50 CHAA S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1 25667023 PPCOHTPXMURTDH-KGLIPLIRSA-N 286.425 3.595 0 50 CHAA in-vitro c1ccc(-c2nc[nH]c2-c2cccn2-c2cccnc2)cc1 65434746 ZWQDLFBECNOHGZ-UHFFFAOYSA-N 286.338 3.929 0 50 CHAA Cc1ccc(CN(C)[C@@H](C)c2nc(C)sc2C)o1 72125458 WBEKWUSWDYPGPQ-JTQLQIEISA-N 264.394 3.854 0 50 CHAA Cc1ccccc1[C@H]1CCCN(Cc2ccccn2)C1 72412050 LXDYKMKGIZDHFK-INIZCTEOSA-N 266.388 3.770 0 50 CHAA O=[N+]([O-])c1cc(OCc2ccccc2)ccc1Cl 114637138 KVBJIVDDLMDAPB-UHFFFAOYSA-N 263.680 3.827 0 50 CHAA COCc1ccccc1NCc1ccn(-c2ccccc2)n1 225447619 ZRHOZQGJNAJSRO-UHFFFAOYSA-N 293.370 3.631 0 50 CHAA CC(C)Sc1nc2cc(Br)cnc2s1 259449701 LWQHEQJFYUVCQF-UHFFFAOYSA-N 289.223 3.954 0 50 CHAA CC[C@H](c1cccc(OC)c1)N(C)Cc1ccc(F)cn1 289514946 VGQACQGGRSNHKB-QGZVFWFLSA-N 288.366 3.812 0 50 CHAA CC1(C)CC[C@H](N2CCC(c3ccncc3)CC2)C1 348905642 RXFLFJYCHLPWNT-INIZCTEOSA-N 258.409 3.840 0 50 CHAA FC(F)(F)c1cccc([C@@H](NC[C@H]2CCOC2)C2CC2)c1 408513767 CCMDVFWPCJJSLL-ABAIWWIYSA-N 299.336 3.783 0 50 CHAA COc1ccc([C@@H](NCc2cccc(F)n2)C(C)C)cc1 408513780 CVWYYMRHWGKSSO-KRWDZBQOSA-N 288.366 3.716 0 50 CHAA CC[C@@H](NC(=O)c1cc(Cl)c[nH]1)c1nc(C)c(C)s1 426727517 QMSUSUHJFIFEMB-SNVBAGLBSA-N 297.811 3.623 0 50 CHAA NC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 602993612 ULAMTRCSRDANRP-UHFFFAOYSA-N 289.640 3.718 0 50 CHAA CNc1cc(Cl)ccc1C(=O)NCC1(C2CC2)CCC1 622458257 HFPSFFXDXPCXTB-UHFFFAOYSA-N 292.810 3.692 0 50 CHAA CCC[C@H](NC[C@H](CO)Cc1ccccc1C)C1CCC1 2325842107 OJVYBWJBRZWFAY-APWZRJJASA-N 289.463 3.704 0 50 CHAA CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1 29638 ZCXCJIRUCHHSEA-UHFFFAOYSA-N 288.734 3.551 0 50 CHAA Cc1n[nH]c(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 106854 PWHTXKCICLRFRU-UHFFFAOYSA-N 291.354 3.946 0 50 CHAA Cc1ccc(OCC(=O)N2CCCc3ccccc32)cc1C 303595 MITWUEHCSFECAH-UHFFFAOYSA-N 295.382 3.662 0 50 CHAA CCCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12 317541 TYQNRPUGELYFGR-UHFFFAOYSA-N 298.294 3.558 0 50 CHAA CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1 317638 ZTABFUIHKCTRLV-UHFFFAOYSA-N 294.148 3.663 0 50 CHAA Cc1cccc(Cl)c1NC(=O)CN1[C@H](C)CCC[C@H]1C 394460 OSLMJDHUTLXMAF-CHWSQXEVSA-N 294.826 3.850 0 50 CHAA CCCC(=O)Nc1sc(C)c(CC)c1C(=O)OCC 474878 PUMXCNAXCDZHDG-UHFFFAOYSA-N 283.393 3.534 0 50 CHAA Cc1c(C(=O)N[C@@H](C)C(C)(C)C)oc2ccccc12 1052292 XCMDQBUNJUFANI-NSHDSACASA-N 259.349 3.906 0 50 CHAA O=S(=O)(Nc1ccc2ccccc2c1)c1ccccc1 1233227 XDNYJBFMZAMPSW-UHFFFAOYSA-N 283.352 3.641 0 50 CHAA CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 2184229 BCUZEEQRFLSHRK-UHFFFAOYSA-N 297.354 3.980 0 50 CHAA Cc1cc(C)c(OCC(=O)Nc2ccccc2)c(C)c1 2699449 MIWKYDQHTCIWJZ-UHFFFAOYSA-N 269.344 3.629 0 50 CHAA Cc1cccc(Cl)c1OCCOCCN1CCCCC1 2896172 FELNQNRERRBLDO-UHFFFAOYSA-N 297.826 3.530 0 50 CHAA CCc1ccc(OCC(=O)Nc2ccc(C)c(F)c2)cc1 3017538 SQWHDFVLEOUBTD-UHFFFAOYSA-N 287.334 3.714 0 50 CHAA Cn1c(=O)c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 4318397 IRASPZWPTKAQPP-DHZHZOJOSA-N 296.757 3.757 0 50 CHAA COc1ccc(-c2nc3ccccc3c(=O)o2)cc1Cl 4512071 CVFIOSUHHJWDQG-UHFFFAOYSA-N 287.702 3.517 0 50 CHAA O=C(CSCc1ccccc1)Nc1cc(F)cc(F)c1 4814532 FRCPMSZOWTWMSA-UHFFFAOYSA-N 293.338 3.837 0 50 CHAA CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1cccs1 6698098 ZOPOFAVKPGLOGP-OAHLLOKOSA-N 289.400 3.530 0 50 CHAA O=C(O)c1cc(NCc2ccc(F)cc2)ccc1Cl 6700993 UZGJPBPXFVQCFC-UHFFFAOYSA-N 279.698 3.789 0 50 CHAA FC(F)(F)c1nc(N2CCCCC2)nc2c1CCCCC2 6814428 CEXOOVKJMUBDFS-UHFFFAOYSA-N 299.340 3.755 0 50 CHAA Clc1ccc(Nc2nnc(-c3ccncc3)s2)cc1 6883376 FFPDTGFPPGPYKH-UHFFFAOYSA-N 288.763 3.997 0 50 CHAA Cc1ccc(CN2CCN([C@@H]3CCC[C@@H](C)C3)CC2)cc1 19831608 KUMNLLUQVVTQEH-IEBWSBKVSA-N 286.463 3.691 0 50 CHAA O=C1CCc2cc(-c3cccc(-c4cc[nH]n4)c3)ccc21 19882828 FMFNNNQMEQKEJB-UHFFFAOYSA-N 274.323 3.873 0 50 CHAA CCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1 43224398 OEECKPAOETZACY-UHFFFAOYSA-N 295.260 3.944 0 50 CHAA CC(=O)c1ccc(Br)cc1C(F)(F)F 54270061 FBMIDZPWGMPHMY-UHFFFAOYSA-N 267.044 3.671 0 50 CHAA in-vitro Cc1ncsc1CCn1ccnc1C1CCCCC1 71759233 SCDNAHGKPMHXTM-UHFFFAOYSA-N 275.421 3.938 0 50 CHAA C[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 101706968 NBDWCOHJPGBZBD-UHXUCMFUSA-N 277.795 3.895 0 50 CHAA CCC[C@@H]1C[C@@H]1NC(=O)c1oc2ccccc2c1C 225431415 WOZNEIYPNKWGEO-YPMHNXCESA-N 257.333 3.660 0 50 CHAA CC[C@@H](C(=O)NCc1cnc(Cl)s1)c1ccccc1 253630170 UMSHVTQIPZIJFT-GFCCVEGCSA-N 294.807 3.607 0 50 CHAA C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)Nc1ccncc1 266969106 CVMNINRMXOFWTQ-GOEBONIOSA-N 295.386 3.567 0 50 CHAA CCn1nc(C)nc1-c1ccc([C@H](C)N2CCCCC2)cc1 426399151 CJCKEDGQLKQNAX-AWEZNQCLSA-N 298.434 3.820 0 50 CHAA Cn1c(=O)ccc2ccc(NCc3ccc(Cl)cc3)cc21 577439481 BLGZZMFKZIDATK-UHFFFAOYSA-N 298.773 3.804 0 50 CHAA Cc1ncc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cn1 952872205 KQOGAMAXTOAYRN-GFCCVEGCSA-N 297.402 3.574 0 50 CHAA CC[C@]12C[C@@H]1CN(C(=O)c1c(-c3ccccc3)noc1C)C2 1772815353 HXYCMWIOLQGFBS-RDTXWAMCSA-N 296.370 3.522 0 50 CHAA O=C([C@@H]1CCC2(CC2)C1)N1CC[C@@H](c2cccs2)C1 1875315811 IUAFECDFNWPMGU-CHWSQXEVSA-N 275.417 3.644 0 50 CHAA CCOc1cncc(CNc2ccc3c(c2)CCCC3)c1 2325852246 XGTASSBUWPYIFS-UHFFFAOYSA-N 282.387 3.971 0 50 CHAA